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 3hat_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 EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.154 176.117 0.061 0.000 1.063 16 I CA 0.000 61.338 61.300 0.064 0.000 1.566 16 I CB 0.000 38.023 38.000 0.039 0.000 1.214 17 V N 6.045 126.000 119.914 0.069 0.000 2.370 17 V HA 0.431 4.491 4.120 -0.100 0.000 0.279 17 V C 0.581 176.716 176.094 0.068 0.000 1.029 17 V CA -0.259 62.079 62.300 0.064 0.000 0.870 17 V CB 1.160 33.021 31.823 0.063 0.000 0.984 17 V HN 0.842 nan 8.190 nan 0.000 0.451 18 E N 2.263 122.496 120.200 0.056 0.000 2.416 18 E HA -0.167 4.123 4.350 -0.100 0.000 0.249 18 E C 0.469 177.104 176.600 0.058 0.000 1.124 18 E CA 0.984 57.416 56.400 0.054 0.000 0.732 18 E CB -1.132 28.608 29.700 0.067 0.000 1.286 18 E HN 0.985 nan 8.360 nan 0.000 0.394 19 G N -0.948 107.880 108.800 0.047 0.000 2.890 19 G HA2 0.728 4.627 3.960 -0.100 0.000 0.189 19 G HA3 0.728 4.627 3.960 -0.100 0.000 0.189 19 G C -0.241 174.673 174.900 0.024 0.000 1.342 19 G CA 0.207 45.331 45.100 0.040 0.000 1.026 19 G HN 0.124 nan 8.290 nan 0.000 0.579 20 S N -1.125 114.580 115.700 0.008 0.000 2.685 20 S HA 0.462 4.872 4.470 -0.100 0.000 0.282 20 S C -1.826 172.766 174.600 -0.013 0.000 1.159 20 S CA -0.620 57.583 58.200 0.004 0.000 0.833 20 S CB 1.889 65.094 63.200 0.009 0.000 1.151 20 S HN 0.443 nan 8.310 nan 0.000 0.485 21 D N 2.241 122.639 120.400 -0.003 0.000 2.339 21 D HA 0.494 5.074 4.640 -0.100 0.000 0.256 21 D C 0.315 176.626 176.300 0.019 0.000 1.214 21 D CA 0.150 54.147 54.000 -0.006 0.000 0.877 21 D CB 0.810 41.626 40.800 0.025 0.000 1.111 21 D HN 0.675 nan 8.370 nan 0.000 0.478 22 A N 3.525 126.346 122.820 0.002 0.000 2.536 22 A HA 0.074 4.333 4.320 -0.100 0.000 0.234 22 A C 0.623 178.285 177.584 0.130 0.000 1.076 22 A CA 0.058 52.109 52.037 0.025 0.000 0.769 22 A CB 0.243 19.233 19.000 -0.018 0.000 1.020 22 A HN 0.568 nan 8.150 nan 0.000 0.508 23 E N 0.502 120.711 120.200 0.016 0.000 2.280 23 E HA 0.402 4.692 4.350 -0.100 0.000 0.261 23 E C -0.392 176.131 176.600 -0.130 0.000 1.088 23 E CA -0.813 55.566 56.400 -0.035 0.000 0.915 23 E CB 0.714 30.384 29.700 -0.050 0.000 1.141 23 E HN 0.506 nan 8.360 nan 0.000 0.433 24 I N 1.506 121.946 120.570 -0.216 0.000 2.618 24 I HA 0.026 4.135 4.170 -0.100 0.000 0.284 24 I C 1.278 177.323 176.117 -0.120 0.000 1.146 24 I CA 0.565 61.714 61.300 -0.252 0.000 1.425 24 I CB -0.161 37.714 38.000 -0.207 0.000 1.383 24 I HN 0.934 nan 8.210 nan 0.000 0.562 25 G N 5.503 114.252 108.800 -0.086 0.000 2.283 25 G HA2 -0.319 3.581 3.960 -0.100 0.000 0.280 25 G HA3 -0.319 3.581 3.960 -0.100 0.000 0.280 25 G C 0.888 175.632 174.900 -0.259 0.000 1.029 25 G CA 0.674 45.698 45.100 -0.126 0.000 0.840 25 G HN 0.736 nan 8.290 nan 0.000 0.505 26 M N -0.684 118.757 119.600 -0.265 0.000 2.349 26 M HA 0.188 4.608 4.480 -0.100 0.000 0.266 26 M C 1.200 177.160 176.300 -0.567 0.000 1.076 26 M CA 1.655 56.760 55.300 -0.325 0.000 1.126 26 M CB 0.337 32.808 32.600 -0.214 0.000 1.392 26 M HN 0.196 nan 8.290 nan 0.000 0.440 27 S N 0.425 115.731 115.700 -0.657 0.000 2.235 27 S HA 0.313 4.723 4.470 -0.100 0.000 0.152 27 S C -2.069 171.871 174.600 -1.100 0.000 1.649 27 S CA -1.116 56.459 58.200 -1.042 0.000 1.277 27 S CB 0.695 63.561 63.200 -0.556 0.000 1.299 27 S HN 0.194 nan 8.310 nan 0.000 0.388 28 P HA -0.012 nan 4.420 nan 0.000 0.228 28 P C 0.694 177.806 177.300 -0.312 0.000 1.151 28 P CA 0.641 63.379 63.100 -0.605 0.000 0.770 28 P CB -0.230 31.190 31.700 -0.467 0.000 0.786 29 W N -1.043 120.248 121.300 -0.015 0.000 3.197 29 W HA 0.368 4.973 4.660 -0.091 0.000 0.274 29 W C 0.652 177.198 176.519 0.044 0.000 1.297 29 W CA -0.514 56.836 57.345 0.008 0.000 1.662 29 W CB -1.391 28.063 29.460 -0.010 0.000 1.106 29 W HN -0.145 nan 8.180 nan 0.000 0.663 30 Q N 2.086 121.900 119.800 0.024 0.000 2.313 30 Q HA 0.329 4.609 4.340 -0.100 0.000 0.266 30 Q C -0.593 175.539 176.000 0.220 0.000 0.989 30 Q CA 0.148 56.015 55.803 0.106 0.000 0.890 30 Q CB 1.017 29.695 28.738 -0.100 0.000 1.200 30 Q HN 0.084 nan 8.270 nan 0.000 0.396 31 V N 4.827 124.910 119.914 0.281 0.000 3.019 31 V HA 0.518 4.578 4.120 -0.100 0.000 0.317 31 V C -0.384 175.948 176.094 0.397 0.000 1.094 31 V CA -1.020 61.462 62.300 0.302 0.000 1.000 31 V CB 1.959 33.926 31.823 0.239 0.000 1.060 31 V HN 0.970 nan 8.190 nan 0.000 0.443 32 M N 3.595 123.366 119.600 0.285 0.000 2.243 32 M HA 0.570 4.990 4.480 -0.100 0.000 0.324 32 M C -1.817 174.599 176.300 0.193 0.000 1.031 32 M CA -0.464 54.971 55.300 0.226 0.000 0.949 32 M CB 1.438 33.977 32.600 -0.101 0.000 1.615 32 M HN 0.602 nan 8.290 nan 0.000 0.430 33 L N 5.914 127.262 121.223 0.208 0.000 2.255 33 L HA 0.497 4.777 4.340 -0.100 0.000 0.289 33 L C -1.892 175.100 176.870 0.203 0.000 1.046 33 L CA -0.355 54.591 54.840 0.176 0.000 0.816 33 L CB 0.693 42.838 42.059 0.144 0.000 1.197 33 L HN 0.843 nan 8.230 nan 0.000 0.427 34 F N 5.331 125.291 119.950 0.016 0.000 2.493 34 F HA 0.482 4.962 4.527 -0.079 0.000 0.329 34 F C 0.219 176.016 175.800 -0.004 0.000 1.126 34 F CA -0.637 57.358 58.000 -0.008 0.000 0.937 34 F CB 1.336 40.315 39.000 -0.036 0.000 1.146 34 F HN 0.447 nan 8.300 nan 0.000 0.442 35 R N 1.993 122.168 120.500 -0.542 0.000 2.584 35 R HA 0.386 4.666 4.340 -0.100 0.000 0.253 35 R C -0.403 175.532 176.300 -0.609 0.000 1.251 35 R CA -0.562 55.271 56.100 -0.445 0.000 1.129 35 R CB 1.075 31.161 30.300 -0.356 0.000 1.239 35 R HN 0.649 nan 8.270 nan 0.000 0.595 36 S N 1.502 117.123 115.700 -0.132 0.000 2.465 36 S HA 0.199 4.609 4.470 -0.100 0.000 0.280 36 S C -2.012 172.529 174.600 -0.098 0.000 1.232 36 S CA -1.477 56.661 58.200 -0.102 0.000 1.066 36 S CB 0.337 63.502 63.200 -0.059 0.000 0.929 36 S HN 0.305 nan 8.310 nan 0.000 0.494 37 P HA 0.091 nan 4.420 nan 0.000 0.269 37 P C -0.642 176.531 177.300 -0.211 0.000 1.215 37 P CA -0.209 62.823 63.100 -0.113 0.000 0.780 37 P CB 0.322 31.968 31.700 -0.090 0.000 0.898 38 Q N 1.714 121.393 119.800 -0.202 0.000 2.281 38 Q HA 0.193 4.473 4.340 -0.100 0.000 0.267 38 Q C 0.113 175.820 176.000 -0.489 0.000 1.053 38 Q CA 0.405 55.977 55.803 -0.385 0.000 0.905 38 Q CB 0.343 29.120 28.738 0.066 0.000 1.195 38 Q HN 0.531 nan 8.270 nan 0.000 0.398 39 E N 1.454 121.043 120.200 -1.019 0.000 2.392 39 E HA 0.237 4.527 4.350 -0.100 0.000 0.281 39 E C -1.595 174.788 176.600 -0.363 0.000 1.088 39 E CA -0.954 55.193 56.400 -0.421 0.000 0.850 39 E CB 0.442 30.028 29.700 -0.189 0.000 1.267 39 E HN 0.320 nan 8.360 nan 0.000 0.438 40 L N 2.997 124.233 121.223 0.021 0.000 2.369 40 L HA 0.145 4.425 4.340 -0.100 0.000 0.279 40 L C -0.062 176.840 176.870 0.053 0.000 1.108 40 L CA -0.133 54.779 54.840 0.120 0.000 0.852 40 L CB 0.341 42.482 42.059 0.137 0.000 1.169 40 L HN 0.767 nan 8.230 nan 0.000 0.452 41 L N 3.977 125.232 121.223 0.053 0.000 2.062 41 L HA 0.099 4.379 4.340 -0.100 0.000 0.202 41 L C 0.511 177.439 176.870 0.096 0.000 1.079 41 L CA 0.854 55.723 54.840 0.049 0.000 0.755 41 L CB 0.053 42.128 42.059 0.027 0.000 0.913 41 L HN 0.718 nan 8.230 nan 0.000 0.445 42 c N -2.997 115.679 118.600 0.126 0.000 3.266 42 c HA 0.596 5.105 4.570 -0.100 0.000 0.369 42 c C 0.424 174.636 174.090 0.203 0.000 1.580 42 c CA -0.743 55.674 56.329 0.147 0.000 1.165 42 c CB 0.860 43.423 42.510 0.089 0.000 1.835 42 c HN 0.516 nan 8.230 nan 0.000 0.433 43 G N -0.254 108.664 108.800 0.197 0.000 2.511 43 G HA2 0.881 4.781 3.960 -0.100 0.000 0.316 43 G HA3 0.881 4.781 3.960 -0.100 0.000 0.316 43 G C -0.739 174.277 174.900 0.195 0.000 1.210 43 G CA 0.414 45.657 45.100 0.239 0.000 0.969 43 G HN 1.659 nan 8.290 nan 0.000 0.492 44 A N -0.984 121.964 122.820 0.213 0.000 2.511 44 A HA 0.848 5.108 4.320 -0.100 0.000 0.293 44 A C -0.544 177.172 177.584 0.221 0.000 1.098 44 A CA 0.200 52.355 52.037 0.197 0.000 0.643 44 A CB 1.063 20.176 19.000 0.188 0.000 1.302 44 A HN 2.210 nan 8.150 nan 0.000 0.446 45 S N -0.028 115.805 115.700 0.221 0.000 2.546 45 S HA 0.610 5.020 4.470 -0.100 0.000 0.272 45 S C -1.078 173.665 174.600 0.238 0.000 1.140 45 S CA -0.575 57.774 58.200 0.249 0.000 0.920 45 S CB 1.385 64.720 63.200 0.225 0.000 1.083 45 S HN 1.303 nan 8.310 nan 0.000 0.476 46 L N 5.236 126.616 121.223 0.262 0.000 2.385 46 L HA 0.360 4.640 4.340 -0.100 0.000 0.281 46 L C 1.080 178.063 176.870 0.189 0.000 1.106 46 L CA -0.317 54.664 54.840 0.236 0.000 0.856 46 L CB 0.472 42.673 42.059 0.238 0.000 1.186 46 L HN 0.950 nan 8.230 nan 0.000 0.453 47 I N 1.107 121.791 120.570 0.189 0.000 3.783 47 I HA 0.166 4.276 4.170 -0.100 0.000 0.310 47 I C 0.618 176.819 176.117 0.140 0.000 1.274 47 I CA 0.064 61.442 61.300 0.129 0.000 1.294 47 I CB 0.441 38.509 38.000 0.112 0.000 1.051 47 I HN 0.572 nan 8.210 nan 0.000 0.435 48 S N 0.992 116.825 115.700 0.222 0.000 2.655 48 S HA 0.130 4.539 4.470 -0.100 0.000 0.266 48 S C -0.107 174.710 174.600 0.361 0.000 1.149 48 S CA -0.002 58.367 58.200 0.283 0.000 0.818 48 S CB 0.928 64.307 63.200 0.299 0.000 1.130 48 S HN 0.306 nan 8.310 nan 0.000 0.476 49 D N 0.315 120.953 120.400 0.398 0.000 2.350 49 D HA 0.015 4.595 4.640 -0.100 0.000 0.216 49 D C 1.211 177.559 176.300 0.080 0.000 0.968 49 D CA 0.540 54.674 54.000 0.222 0.000 0.894 49 D CB -0.127 40.596 40.800 -0.128 0.000 0.909 49 D HN 0.422 nan 8.370 nan 0.000 0.520 50 R N -1.447 119.088 120.500 0.059 0.000 2.487 50 R HA 0.167 4.446 4.340 -0.100 0.000 0.272 50 R C -0.648 175.483 176.300 -0.281 0.000 0.928 50 R CA -0.132 55.876 56.100 -0.153 0.000 1.077 50 R CB 0.623 30.753 30.300 -0.285 0.000 1.265 50 R HN 0.107 nan 8.270 nan 0.000 0.537 51 W N 0.246 121.599 121.300 0.089 0.000 2.739 51 W HA 0.466 5.066 4.660 -0.100 0.000 0.331 51 W C -0.487 176.096 176.519 0.108 0.000 1.049 51 W CA -0.689 56.707 57.345 0.084 0.000 1.234 51 W CB 1.743 31.232 29.460 0.047 0.000 1.404 51 W HN -0.402 nan 8.180 nan 0.000 0.477 52 V N 4.367 124.519 119.914 0.396 0.000 2.715 52 V HA 0.539 4.599 4.120 -0.100 0.000 0.310 52 V C -0.985 175.286 176.094 0.295 0.000 1.054 52 V CA -1.077 61.398 62.300 0.293 0.000 0.928 52 V CB 1.821 33.781 31.823 0.227 0.000 1.007 52 V HN 0.358 nan 8.190 nan 0.000 0.437 53 L N 3.610 124.977 121.223 0.240 0.000 2.365 53 L HA 0.887 5.166 4.340 -0.100 0.000 0.273 53 L C -0.286 176.695 176.870 0.185 0.000 1.000 53 L CA 0.668 55.638 54.840 0.217 0.000 0.819 53 L CB 2.098 44.273 42.059 0.193 0.000 1.284 53 L HN 0.831 nan 8.230 nan 0.000 0.418 54 T N 2.656 117.309 114.554 0.164 0.000 2.671 54 T HA 0.807 5.097 4.350 -0.100 0.000 0.300 54 T C -1.407 173.318 174.700 0.042 0.000 1.238 54 T CA -0.038 62.123 62.100 0.101 0.000 1.020 54 T CB 1.251 70.174 68.868 0.092 0.000 1.503 54 T HN 0.867 nan 8.240 nan 0.000 0.497 55 A N 0.873 123.656 122.820 -0.062 0.000 2.320 55 A HA 0.682 4.942 4.320 -0.100 0.000 0.287 55 A C 1.512 178.941 177.584 -0.259 0.000 1.181 55 A CA 0.294 52.222 52.037 -0.182 0.000 0.831 55 A CB 0.116 18.915 19.000 -0.335 0.000 1.102 55 A HN 1.194 nan 8.150 nan 0.000 0.513 56 A N 1.736 124.355 122.820 -0.336 0.000 1.978 56 A HA -0.214 4.046 4.320 -0.100 0.000 0.220 56 A C 1.820 179.198 177.584 -0.344 0.000 1.170 56 A CA 1.901 53.666 52.037 -0.453 0.000 0.636 56 A CB -1.127 17.331 19.000 -0.904 0.000 0.810 56 A HN 1.142 nan 8.150 nan 0.000 0.448 57 H N -1.912 117.023 119.070 -0.225 0.000 2.541 57 H HA -0.114 4.382 4.556 -0.100 0.000 0.289 57 H C 1.656 177.016 175.328 0.054 0.000 1.054 57 H CA 1.304 57.397 56.048 0.074 0.000 1.250 57 H CB -0.505 29.376 29.762 0.197 0.000 1.369 57 H HN 0.445 nan 8.280 nan 0.000 0.578 58 c N 1.326 119.827 118.600 -0.165 0.000 2.495 58 c HA 0.219 4.729 4.570 -0.100 0.000 0.275 58 c C 1.461 175.559 174.090 0.012 0.000 1.392 58 c CA -0.354 55.943 56.329 -0.053 0.000 1.766 58 c CB -0.568 41.879 42.510 -0.105 0.000 1.933 58 c HN 0.378 nan 8.230 nan 0.000 0.519 59 L N 0.658 121.882 121.223 0.001 0.000 2.399 59 L HA 0.338 4.618 4.340 -0.100 0.000 0.266 59 L C 0.634 177.514 176.870 0.017 0.000 1.114 59 L CA 0.259 55.106 54.840 0.011 0.000 0.804 59 L CB 0.787 42.851 42.059 0.007 0.000 1.146 59 L HN 0.086 nan 8.230 nan 0.000 0.451 60 T N -1.017 113.528 114.554 -0.015 0.000 2.912 60 T HA 0.138 4.428 4.350 -0.100 0.000 0.280 60 T C 1.114 175.808 174.700 -0.010 0.000 0.989 60 T CA -0.534 61.556 62.100 -0.015 0.000 0.995 60 T CB 0.979 69.836 68.868 -0.019 0.000 1.077 60 T HN 0.699 nan 8.240 nan 0.000 0.531 61 E N 1.071 121.263 120.200 -0.013 0.000 2.160 61 E HA -0.201 4.089 4.350 -0.100 0.000 0.195 61 E C 2.196 178.794 176.600 -0.002 0.000 0.991 61 E CA 1.647 58.042 56.400 -0.007 0.000 0.810 61 E CB -0.782 28.907 29.700 -0.019 0.000 0.742 61 E HN 0.810 nan 8.360 nan 0.000 0.466 62 N N 2.237 120.932 118.700 -0.008 0.000 2.463 62 N HA -0.089 4.591 4.740 -0.100 0.000 0.181 62 N C 1.246 176.750 175.510 -0.010 0.000 1.078 62 N CA 1.143 54.188 53.050 -0.008 0.000 0.902 62 N CB -0.285 nan 38.487 nan 0.000 0.970 62 N HN 0.069 nan 8.380 nan 0.000 0.451 63 D N -0.592 119.801 120.400 -0.013 0.000 2.349 63 D HA 0.212 4.792 4.640 -0.100 0.000 0.215 63 D C 0.119 176.407 176.300 -0.020 0.000 1.016 63 D CA 0.212 54.199 54.000 -0.022 0.000 0.870 63 D CB 0.431 41.213 40.800 -0.029 0.000 0.917 63 D HN 0.524 nan 8.370 nan 0.000 0.524 64 L N -0.320 120.905 121.223 0.002 0.000 2.309 64 L HA 0.506 4.786 4.340 -0.100 0.000 0.261 64 L C -0.979 175.925 176.870 0.055 0.000 1.021 64 L CA -1.131 53.723 54.840 0.023 0.000 0.823 64 L CB 1.867 43.947 42.059 0.035 0.000 1.366 64 L HN -0.295 nan 8.230 nan 0.000 0.423 65 L N 1.118 122.403 121.223 0.103 0.000 2.386 65 L HA 0.611 4.890 4.340 -0.100 0.000 0.271 65 L C -0.666 176.299 176.870 0.158 0.000 0.993 65 L CA -0.374 54.551 54.840 0.142 0.000 0.819 65 L CB 2.094 44.278 42.059 0.208 0.000 1.294 65 L HN 0.220 nan 8.230 nan 0.000 0.414 66 V N 4.609 124.593 119.914 0.117 0.000 2.384 66 V HA 0.559 4.619 4.120 -0.100 0.000 0.287 66 V C -0.405 175.746 176.094 0.094 0.000 1.020 66 V CA -0.581 61.789 62.300 0.117 0.000 0.850 66 V CB 1.524 33.411 31.823 0.106 0.000 0.987 66 V HN 0.674 nan 8.190 nan 0.000 0.436 67 R N 6.175 126.725 120.500 0.083 0.000 2.371 67 R HA 0.581 4.861 4.340 -0.100 0.000 0.312 67 R C -1.317 175.035 176.300 0.087 0.000 0.980 67 R CA -0.514 55.610 56.100 0.040 0.000 0.867 67 R CB 1.514 31.771 30.300 -0.073 0.000 1.163 67 R HN 0.541 nan 8.270 nan 0.000 0.492 68 I N 1.401 122.035 120.570 0.106 0.000 2.336 68 I HA 0.449 4.559 4.170 -0.100 0.000 0.292 68 I C 1.159 177.352 176.117 0.127 0.000 0.991 68 I CA 0.084 61.470 61.300 0.143 0.000 1.227 68 I CB 1.835 39.930 38.000 0.158 0.000 1.366 68 I HN 0.897 nan 8.210 nan 0.000 0.466 69 G N 3.867 112.756 108.800 0.149 0.000 2.175 69 G HA2 -0.169 3.730 3.960 -0.100 0.000 0.182 69 G HA3 -0.169 3.730 3.960 -0.100 0.000 0.182 69 G C 0.239 175.193 174.900 0.091 0.000 1.003 69 G CA -0.742 44.432 45.100 0.124 0.000 0.666 69 G HN 0.484 nan 8.290 nan 0.000 0.506 70 K N -0.704 119.801 120.400 0.174 0.000 2.258 70 K HA 0.511 4.771 4.320 -0.100 0.000 0.264 70 K C 0.768 177.642 176.600 0.457 0.000 1.007 70 K CA 0.006 56.425 56.287 0.221 0.000 0.941 70 K CB 1.047 33.571 32.500 0.041 0.000 0.966 70 K HN 0.320 nan 8.250 nan 0.000 0.480 71 H N -0.395 118.834 119.070 0.265 0.000 1.955 71 H HA 0.087 4.571 4.556 -0.120 0.000 0.196 71 H C 0.012 175.587 175.328 0.412 0.000 0.891 71 H CA 0.271 56.479 56.048 0.266 0.000 1.001 71 H CB 0.321 30.120 29.762 0.061 0.000 1.195 71 H HN 0.487 nan 8.280 nan 0.000 0.384 72 S N 0.835 116.645 115.700 0.184 0.000 2.549 72 S HA 0.128 4.538 4.470 -0.100 0.000 0.279 72 S C 1.467 175.959 174.600 -0.181 0.000 1.321 72 S CA -0.219 57.989 58.200 0.012 0.000 1.054 72 S CB 0.906 64.094 63.200 -0.021 0.000 0.899 72 S HN 0.521 nan 8.310 nan 0.000 0.497 73 R N 2.764 123.141 120.500 -0.205 0.000 2.070 73 R HA -0.075 4.205 4.340 -0.100 0.000 0.232 73 R C 1.854 177.900 176.300 -0.424 0.000 1.138 73 R CA 2.372 58.167 56.100 -0.509 0.000 0.936 73 R CB -0.857 29.361 30.300 -0.137 0.000 0.839 73 R HN 0.728 nan 8.270 nan 0.000 0.429 74 T N 1.118 115.543 114.554 -0.214 0.000 2.983 74 T HA 0.119 4.409 4.350 -0.100 0.000 0.250 74 T C 0.222 174.854 174.700 -0.113 0.000 1.037 74 T CA 0.101 62.120 62.100 -0.134 0.000 1.142 74 T CB 0.123 68.957 68.868 -0.057 0.000 0.876 74 T HN 0.155 nan 8.240 nan 0.000 0.455 75 R N 1.022 121.467 120.500 -0.092 0.000 2.738 75 R HA 0.247 4.527 4.340 -0.100 0.000 0.268 75 R C 0.150 176.413 176.300 -0.062 0.000 1.062 75 R CA -0.285 55.781 56.100 -0.057 0.000 1.158 75 R CB 0.069 30.337 30.300 -0.053 0.000 1.046 75 R HN 0.322 nan 8.270 nan 0.000 0.493 76 Y N 0.441 120.661 120.300 -0.133 0.000 2.803 76 Y HA 0.240 4.761 4.550 -0.048 0.000 0.427 76 Y C 1.498 177.329 175.900 -0.115 0.000 1.339 76 Y CA -0.013 57.997 58.100 -0.149 0.000 1.702 76 Y CB 0.483 38.864 38.460 -0.132 0.000 1.659 76 Y HN 0.574 nan 8.280 nan 0.000 0.721 77 R N -1.117 118.933 120.500 -0.749 0.000 5.324 77 R HA 0.255 4.535 4.340 -0.100 0.000 0.103 77 R C 1.006 177.117 176.300 -0.314 0.000 0.980 77 R CA 0.497 56.246 56.100 -0.585 0.000 0.877 77 R CB -0.210 29.945 30.300 -0.241 0.000 1.354 77 R HN 0.713 nan 8.270 nan 0.000 0.391 78 N N 1.064 119.644 118.700 -0.199 0.000 2.336 78 N HA 0.104 4.784 4.740 -0.100 0.000 0.189 78 N C 1.412 176.852 175.510 -0.116 0.000 1.113 78 N CA 0.392 53.373 53.050 -0.114 0.000 0.858 78 N CB 0.564 39.019 38.487 -0.053 0.000 0.970 78 N HN 0.335 nan 8.380 nan 0.000 0.471 79 I N -0.065 120.380 120.570 -0.209 0.000 2.364 79 I HA 0.031 4.140 4.170 -0.100 0.000 0.241 79 I C 0.805 176.845 176.117 -0.128 0.000 1.082 79 I CA 0.221 61.379 61.300 -0.236 0.000 1.401 79 I CB -0.100 37.568 38.000 -0.553 0.000 1.126 79 I HN 0.003 nan 8.210 nan 0.000 0.429 80 E N 2.201 122.302 120.200 -0.165 0.000 2.392 80 E HA 0.308 4.598 4.350 -0.100 0.000 0.256 80 E C -0.952 175.646 176.600 -0.004 0.000 1.145 80 E CA -0.596 55.759 56.400 -0.075 0.000 0.929 80 E CB 0.605 30.242 29.700 -0.105 0.000 0.998 80 E HN 0.255 nan 8.360 nan 0.000 0.442 81 K N 1.475 121.904 120.400 0.048 0.000 2.507 81 K HA 0.432 4.692 4.320 -0.100 0.000 0.251 81 K C -1.084 175.559 176.600 0.072 0.000 0.943 81 K CA -0.251 56.079 56.287 0.072 0.000 0.794 81 K CB 1.775 34.318 32.500 0.072 0.000 1.188 81 K HN 0.453 nan 8.250 nan 0.000 0.428 82 I N 1.564 122.176 120.570 0.071 0.000 2.437 82 I HA 0.438 4.548 4.170 -0.100 0.000 0.298 82 I C -0.256 175.887 176.117 0.044 0.000 0.984 82 I CA -0.516 60.814 61.300 0.050 0.000 1.214 82 I CB 1.957 39.976 38.000 0.031 0.000 1.365 82 I HN 0.471 nan 8.210 nan 0.000 0.469 83 S N 5.737 121.465 115.700 0.046 0.000 2.599 83 S HA 0.645 5.055 4.470 -0.100 0.000 0.287 83 S C -0.632 173.990 174.600 0.037 0.000 1.105 83 S CA -0.873 57.348 58.200 0.035 0.000 0.899 83 S CB 2.135 65.354 63.200 0.033 0.000 1.100 83 S HN 0.438 nan 8.310 nan 0.000 0.482 84 M N 2.455 122.067 119.600 0.019 0.000 2.205 84 M HA 0.437 4.857 4.480 -0.100 0.000 0.344 84 M C -0.843 175.459 176.300 0.004 0.000 1.085 84 M CA -0.470 54.839 55.300 0.014 0.000 1.001 84 M CB 0.749 33.352 32.600 0.004 0.000 1.626 84 M HN 0.403 nan 8.290 nan 0.000 0.442 85 L N 1.725 122.956 121.223 0.013 0.000 2.452 85 L HA 0.190 4.470 4.340 -0.100 0.000 0.267 85 L C 1.185 178.047 176.870 -0.014 0.000 1.188 85 L CA 0.027 54.871 54.840 0.007 0.000 0.821 85 L CB 0.432 42.508 42.059 0.028 0.000 1.102 85 L HN 0.850 nan 8.230 nan 0.000 0.470 86 E N 0.442 120.623 120.200 -0.031 0.000 2.256 86 E HA 0.110 4.400 4.350 -0.100 0.000 0.198 86 E C 0.106 176.692 176.600 -0.023 0.000 0.908 86 E CA 0.333 56.711 56.400 -0.036 0.000 0.915 86 E CB 0.856 30.517 29.700 -0.064 0.000 0.890 86 E HN 0.353 nan 8.360 nan 0.000 0.484 87 K N 0.563 120.961 120.400 -0.002 0.000 2.532 87 K HA 0.477 4.736 4.320 -0.100 0.000 0.265 87 K C -1.354 175.235 176.600 -0.018 0.000 0.948 87 K CA -0.652 55.610 56.287 -0.042 0.000 0.842 87 K CB 1.861 34.371 32.500 0.018 0.000 1.392 87 K HN 0.020 nan 8.250 nan 0.000 0.436 88 I N 2.741 123.160 120.570 -0.252 0.000 2.465 88 I HA 0.373 4.483 4.170 -0.100 0.000 0.291 88 I C -1.223 174.708 176.117 -0.310 0.000 1.014 88 I CA -0.968 60.278 61.300 -0.091 0.000 1.093 88 I CB 1.426 39.419 38.000 -0.013 0.000 1.267 88 I HN 0.431 nan 8.210 nan 0.000 0.431 89 Y N 5.942 126.393 120.300 0.251 0.000 2.329 89 Y HA 0.506 4.995 4.550 -0.101 0.000 0.328 89 Y C -0.191 175.949 175.900 0.401 0.000 0.992 89 Y CA -0.875 57.418 58.100 0.321 0.000 1.151 89 Y CB 1.485 40.134 38.460 0.314 0.000 1.150 89 Y HN 0.224 nan 8.280 nan 0.000 0.450 90 I N 3.095 123.912 120.570 0.411 0.000 2.392 90 I HA 0.168 4.278 4.170 -0.100 0.000 0.295 90 I C 0.477 176.651 176.117 0.094 0.000 0.985 90 I CA -0.755 60.674 61.300 0.215 0.000 1.221 90 I CB 1.191 39.284 38.000 0.155 0.000 1.366 90 I HN 0.697 nan 8.210 nan 0.000 0.467 91 H N 8.377 127.216 119.070 -0.385 0.000 3.125 91 H HA 0.014 4.510 4.556 -0.101 0.000 0.310 91 H C -1.621 173.580 175.328 -0.212 0.000 0.980 91 H CA -0.580 54.991 56.048 -0.794 0.000 1.422 91 H CB 1.316 30.548 29.762 -0.883 0.000 1.432 91 H HN 0.327 nan 8.280 nan 0.000 0.577 92 P HA -0.108 nan 4.420 nan 0.000 0.218 92 P C 0.400 177.775 177.300 0.125 0.000 1.148 92 P CA 1.418 64.501 63.100 -0.029 0.000 0.822 92 P CB 0.223 31.892 31.700 -0.052 0.000 0.784 93 R N -1.326 119.381 120.500 0.345 0.000 2.831 93 R HA 0.162 4.442 4.340 -0.100 0.000 0.337 93 R C -0.050 176.342 176.300 0.153 0.000 1.200 93 R CA -0.686 55.545 56.100 0.218 0.000 1.088 93 R CB -0.446 29.945 30.300 0.152 0.000 1.397 93 R HN 0.167 nan 8.270 nan 0.000 0.581 94 Y N 1.588 121.929 120.300 0.069 0.000 2.442 94 Y HA 0.088 4.578 4.550 -0.099 0.000 0.330 94 Y C -0.201 175.690 175.900 -0.013 0.000 1.129 94 Y CA -1.016 57.092 58.100 0.012 0.000 1.365 94 Y CB 0.424 38.943 38.460 0.098 0.000 1.233 94 Y HN -0.054 nan 8.280 nan 0.000 0.529 95 N N 8.045 126.624 118.700 -0.201 0.000 2.801 95 N HA 0.091 4.771 4.740 -0.100 0.000 0.235 95 N C -0.355 174.802 175.510 -0.589 0.000 1.069 95 N CA -0.681 52.095 53.050 -0.457 0.000 0.946 95 N CB -0.108 38.212 38.487 -0.279 0.000 1.212 95 N HN 0.759 nan 8.380 nan 0.000 0.509 96 W N 3.685 124.496 121.300 -0.814 0.000 3.314 96 W HA 0.198 4.799 4.660 -0.100 0.000 0.413 96 W C 0.861 177.183 176.519 -0.328 0.000 1.007 96 W CA -0.482 56.491 57.345 -0.619 0.000 1.881 96 W CB -0.637 28.463 29.460 -0.601 0.000 0.928 96 W HN 0.556 nan 8.180 nan 0.000 0.818 97 E N 3.267 123.248 120.200 -0.364 0.000 2.048 97 E HA -0.311 3.978 4.350 -0.100 0.000 0.202 97 E C 1.052 177.478 176.600 -0.289 0.000 1.021 97 E CA 2.444 58.679 56.400 -0.275 0.000 0.825 97 E CB -0.185 29.374 29.700 -0.236 0.000 0.756 97 E HN 0.350 nan 8.360 nan 0.000 0.454 98 N N -0.281 118.250 118.700 -0.282 0.000 2.197 98 N HA 0.071 4.751 4.740 -0.100 0.000 0.228 98 N C 0.262 175.578 175.510 -0.324 0.000 1.212 98 N CA 0.010 52.842 53.050 -0.363 0.000 0.883 98 N CB 0.429 38.757 38.487 -0.265 0.000 1.107 98 N HN 0.309 nan 8.380 nan 0.000 0.519 99 L N -0.125 120.999 121.223 -0.165 0.000 3.938 99 L HA -0.204 4.076 4.340 -0.100 0.000 0.405 99 L C -0.806 176.178 176.870 0.188 0.000 1.202 99 L CA 0.439 55.331 54.840 0.086 0.000 0.920 99 L CB -1.758 40.338 42.059 0.061 0.000 2.054 99 L HN 0.244 nan 8.230 nan 0.000 0.815 100 D N 1.475 121.920 120.400 0.076 0.000 2.348 100 D HA 0.321 4.901 4.640 -0.100 0.000 0.253 100 D C 0.956 177.302 176.300 0.078 0.000 1.161 100 D CA 0.359 54.394 54.000 0.059 0.000 0.876 100 D CB 0.438 41.225 40.800 -0.022 0.000 1.160 100 D HN 0.196 nan 8.370 nan 0.000 0.459 101 R N 2.260 122.773 120.500 0.022 0.000 3.390 101 R HA -0.186 4.094 4.340 -0.100 0.000 0.280 101 R C -0.952 175.347 176.300 -0.001 0.000 1.126 101 R CA 0.405 56.434 56.100 -0.118 0.000 0.757 101 R CB -1.774 28.309 30.300 -0.361 0.000 1.296 101 R HN 0.510 nan 8.270 nan 0.000 0.431 102 D N 1.448 121.895 120.400 0.079 0.000 2.517 102 D HA 0.424 5.003 4.640 -0.100 0.000 0.220 102 D C -0.231 176.030 176.300 -0.066 0.000 1.158 102 D CA -0.120 53.872 54.000 -0.014 0.000 0.992 102 D CB 0.254 41.181 40.800 0.211 0.000 1.058 102 D HN 0.359 nan 8.370 nan 0.000 0.516 103 I N 1.563 122.044 120.570 -0.148 0.000 3.006 103 I HA 0.794 4.903 4.170 -0.100 0.000 0.306 103 I C -1.827 174.264 176.117 -0.043 0.000 1.250 103 I CA -0.629 60.648 61.300 -0.038 0.000 0.996 103 I CB 1.926 39.941 38.000 0.024 0.000 1.261 103 I HN 0.361 nan 8.210 nan 0.000 0.442 104 A N 6.035 128.952 122.820 0.161 0.000 2.594 104 A HA 0.697 4.957 4.320 -0.100 0.000 0.296 104 A C -2.234 175.589 177.584 0.399 0.000 1.056 104 A CA -0.476 51.741 52.037 0.301 0.000 0.693 104 A CB 1.161 20.253 19.000 0.153 0.000 1.278 104 A HN 0.642 nan 8.150 nan 0.000 0.408 105 L N 1.054 122.589 121.223 0.520 0.000 2.330 105 L HA 0.766 5.046 4.340 -0.100 0.000 0.271 105 L C -0.490 176.712 176.870 0.554 0.000 1.013 105 L CA -0.608 54.492 54.840 0.434 0.000 0.816 105 L CB 2.086 44.257 42.059 0.186 0.000 1.287 105 L HN 0.834 nan 8.230 nan 0.000 0.435 106 M N 3.012 122.948 119.600 0.560 0.000 2.259 106 M HA 0.344 4.764 4.480 -0.100 0.000 0.304 106 M C -0.872 175.595 176.300 0.278 0.000 1.019 106 M CA -0.357 55.194 55.300 0.419 0.000 0.922 106 M CB 2.123 34.870 32.600 0.245 0.000 1.600 106 M HN 0.252 nan 8.290 nan 0.000 0.433 107 K N 4.577 124.975 120.400 -0.004 0.000 2.253 107 K HA 0.615 4.875 4.320 -0.100 0.000 0.277 107 K C -1.377 175.057 176.600 -0.276 0.000 1.053 107 K CA -0.504 55.410 56.287 -0.622 0.000 0.892 107 K CB 0.635 32.640 32.500 -0.825 0.000 1.102 107 K HN 0.657 nan 8.250 nan 0.000 0.469 108 L N 3.595 124.643 121.223 -0.291 0.000 2.418 108 L HA 0.315 4.595 4.340 -0.100 0.000 0.265 108 L C 1.408 178.188 176.870 -0.151 0.000 1.143 108 L CA -0.633 54.126 54.840 -0.135 0.000 0.809 108 L CB 0.638 42.655 42.059 -0.069 0.000 1.124 108 L HN 0.638 nan 8.230 nan 0.000 0.456 109 K N 1.086 121.436 120.400 -0.085 0.000 2.147 109 K HA -0.059 4.201 4.320 -0.100 0.000 0.205 109 K C 0.493 177.050 176.600 -0.071 0.000 1.049 109 K CA 1.797 58.042 56.287 -0.069 0.000 0.936 109 K CB 0.070 32.546 32.500 -0.040 0.000 0.722 109 K HN 0.682 nan 8.250 nan 0.000 0.446 110 K N 1.003 121.362 120.400 -0.068 0.000 2.542 110 K HA 0.335 4.595 4.320 -0.100 0.000 0.259 110 K C -3.028 173.530 176.600 -0.069 0.000 0.932 110 K CA -1.752 54.496 56.287 -0.064 0.000 0.820 110 K CB 0.812 nan 32.500 nan 0.000 1.345 110 K HN -0.206 nan 8.250 nan 0.000 0.432 111 P HA 0.227 nan 4.420 nan 0.000 0.269 111 P C -0.049 177.200 177.300 -0.086 0.000 1.209 111 P CA -0.424 62.622 63.100 -0.089 0.000 0.776 111 P CB 1.080 32.713 31.700 -0.112 0.000 0.876 112 V N 1.221 121.086 119.914 -0.081 0.000 2.481 112 V HA 0.671 4.730 4.120 -0.100 0.000 0.286 112 V C -0.277 175.683 176.094 -0.223 0.000 1.042 112 V CA -0.714 61.552 62.300 -0.057 0.000 0.928 112 V CB 0.788 32.650 31.823 0.066 0.000 0.986 112 V HN 0.718 nan 8.190 nan 0.000 0.462 113 A N 6.058 128.792 122.820 -0.142 0.000 2.310 113 A HA 0.773 5.033 4.320 -0.100 0.000 0.299 113 A C -0.457 177.108 177.584 -0.033 0.000 1.147 113 A CA -0.513 51.388 52.037 -0.228 0.000 0.818 113 A CB 0.240 19.174 19.000 -0.110 0.000 1.096 113 A HN 0.779 nan 8.150 nan 0.000 0.495 114 F N 1.413 121.391 119.950 0.047 0.000 2.406 114 F HA 0.541 5.005 4.527 -0.104 0.000 0.327 114 F C 1.314 177.154 175.800 0.067 0.000 1.153 114 F CA 0.131 58.173 58.000 0.070 0.000 1.218 114 F CB 0.819 39.872 39.000 0.090 0.000 1.215 114 F HN 0.784 nan 8.300 nan 0.000 0.570 115 S N -0.803 115.072 115.700 0.292 0.000 2.724 115 S HA 0.281 4.691 4.470 -0.100 0.000 0.278 115 S C 0.048 174.619 174.600 -0.049 0.000 1.190 115 S CA -0.767 57.496 58.200 0.104 0.000 0.860 115 S CB 1.016 64.290 63.200 0.124 0.000 1.206 115 S HN 0.328 nan 8.310 nan 0.000 0.507 116 D N 0.052 120.264 120.400 -0.314 0.000 2.182 116 D HA 0.000 4.580 4.640 -0.100 0.000 0.201 116 D C 0.766 176.673 176.300 -0.656 0.000 0.986 116 D CA 1.744 55.370 54.000 -0.622 0.000 0.847 116 D CB -0.306 39.892 40.800 -1.004 0.000 0.942 116 D HN 0.602 nan 8.370 nan 0.000 0.467 117 Y N -0.872 119.411 120.300 -0.029 0.000 2.467 117 Y HA 0.390 4.902 4.550 -0.063 0.000 0.250 117 Y C 0.402 176.285 175.900 -0.028 0.000 1.155 117 Y CA -0.255 57.812 58.100 -0.054 0.000 1.249 117 Y CB 0.591 39.029 38.460 -0.036 0.000 1.146 117 Y HN -0.186 nan 8.280 nan 0.000 0.524 118 I N 0.260 120.910 120.570 0.134 0.000 2.529 118 I HA 0.346 4.456 4.170 -0.100 0.000 0.284 118 I C -1.396 174.810 176.117 0.148 0.000 1.088 118 I CA -0.533 60.868 61.300 0.169 0.000 1.062 118 I CB 1.681 39.840 38.000 0.264 0.000 1.218 118 I HN 0.010 nan 8.210 nan 0.000 0.442 119 H N 6.619 125.615 119.070 -0.123 0.000 3.129 119 H HA 0.366 4.861 4.556 -0.102 0.000 0.342 119 H C -2.912 172.364 175.328 -0.086 0.000 1.092 119 H CA -0.880 54.965 56.048 -0.339 0.000 1.310 119 H CB 2.953 32.596 29.762 -0.199 0.000 1.932 119 H HN 0.204 nan 8.280 nan 0.000 0.507 120 P HA 0.057 nan 4.420 nan 0.000 0.272 120 P C -0.653 176.705 177.300 0.096 0.000 1.230 120 P CA -0.264 62.761 63.100 -0.125 0.000 0.788 120 P CB 1.068 32.594 31.700 -0.291 0.000 0.949 121 V N 1.981 121.870 119.914 -0.042 0.000 2.713 121 V HA 0.261 4.320 4.120 -0.100 0.000 0.307 121 V C -0.325 175.610 176.094 -0.266 0.000 1.052 121 V CA -0.552 61.464 62.300 -0.473 0.000 0.967 121 V CB 1.416 32.665 31.823 -0.956 0.000 1.019 121 V HN 0.652 nan 8.190 nan 0.000 0.459 122 C N 6.177 125.276 119.300 -0.335 0.000 2.452 122 C HA 0.482 4.882 4.460 -0.100 0.000 0.379 122 C C 0.232 175.214 174.990 -0.012 0.000 1.275 122 C CA -0.877 58.007 59.018 -0.222 0.000 2.056 122 C CB -0.181 27.207 27.740 -0.587 0.000 2.506 122 C HN 0.697 nan 8.230 nan 0.000 0.560 123 L N 5.627 126.917 121.223 0.113 0.000 2.350 123 L HA 0.364 4.643 4.340 -0.100 0.000 0.275 123 L C -1.936 175.109 176.870 0.292 0.000 1.099 123 L CA -1.263 53.688 54.840 0.186 0.000 0.808 123 L CB 0.579 42.720 42.059 0.137 0.000 1.149 123 L HN 0.411 nan 8.230 nan 0.000 0.442 124 P HA 0.146 nan 4.420 nan 0.000 0.282 124 P C -1.422 175.855 177.300 -0.039 0.000 1.249 124 P CA -0.547 62.553 63.100 -0.000 0.000 0.806 124 P CB 0.728 32.377 31.700 -0.085 0.000 0.984 125 D N 1.457 121.722 120.400 -0.225 0.000 2.340 125 D HA 0.156 4.735 4.640 -0.100 0.000 0.251 125 D C 0.999 176.923 176.300 -0.626 0.000 1.080 125 D CA -0.730 53.143 54.000 -0.211 0.000 0.971 125 D CB 1.502 42.232 40.800 -0.118 0.000 1.137 125 D HN 0.233 nan 8.370 nan 0.000 0.475 126 R N 0.161 120.354 120.500 -0.512 0.000 2.174 126 R HA -0.211 4.068 4.340 -0.100 0.000 0.253 126 R C 1.575 177.595 176.300 -0.466 0.000 1.165 126 R CA 1.953 57.682 56.100 -0.618 0.000 0.984 126 R CB 0.053 30.320 30.300 -0.054 0.000 0.873 126 R HN 0.499 nan 8.270 nan 0.000 0.456 127 E N -0.897 119.104 120.200 -0.330 0.000 2.276 127 E HA 0.009 4.299 4.350 -0.100 0.000 0.193 127 E C 0.289 176.710 176.600 -0.298 0.000 0.983 127 E CA 0.374 56.623 56.400 -0.252 0.000 0.861 127 E CB -0.362 29.239 29.700 -0.164 0.000 0.817 127 E HN 0.033 nan 8.360 nan 0.000 0.485 128 T N 2.262 116.578 114.554 -0.397 0.000 2.799 128 T HA 0.313 4.603 4.350 -0.100 0.000 0.296 128 T C 1.006 175.460 174.700 -0.411 0.000 0.947 128 T CA 0.295 62.119 62.100 -0.460 0.000 1.141 128 T CB 0.267 68.677 68.868 -0.764 0.000 0.891 128 T HN 0.255 nan 8.240 nan 0.000 0.533 129 L N 2.178 123.335 121.223 -0.111 0.000 2.208 129 L HA -0.142 4.138 4.340 -0.100 0.000 0.478 129 L C 0.714 177.496 176.870 -0.148 0.000 0.724 129 L CA 0.386 55.231 54.840 0.009 0.000 2.975 129 L CB -0.947 41.099 42.059 -0.021 0.000 0.837 129 L HN 0.533 nan 8.230 nan 0.000 0.703 130 L N 2.614 123.682 121.223 -0.258 0.000 2.376 130 L HA 0.111 4.391 4.340 -0.100 0.000 0.250 130 L C 0.276 176.901 176.870 -0.407 0.000 1.335 130 L CA 0.794 55.421 54.840 -0.356 0.000 1.214 130 L CB -0.177 41.672 42.059 -0.349 0.000 1.395 130 L HN 0.214 nan 8.230 nan 0.000 0.424 131 Q N 1.625 121.082 119.800 -0.572 0.000 2.304 131 Q HA 0.511 4.791 4.340 -0.100 0.000 0.270 131 Q C -0.231 175.479 176.000 -0.482 0.000 1.035 131 Q CA -0.732 54.675 55.803 -0.659 0.000 0.781 131 Q CB 2.670 30.691 28.738 -1.195 0.000 1.261 131 Q HN 0.560 nan 8.270 nan 0.000 0.444 132 A N 1.258 123.905 122.820 -0.288 0.000 2.561 132 A HA 0.409 4.669 4.320 -0.100 0.000 0.234 132 A C 1.215 178.755 177.584 -0.074 0.000 1.055 132 A CA 1.364 53.301 52.037 -0.165 0.000 0.756 132 A CB -0.375 18.543 19.000 -0.137 0.000 0.986 132 A HN 1.073 nan 8.150 nan 0.000 0.505 133 G N 0.596 109.399 108.800 0.005 0.000 2.475 133 G HA2 -0.208 3.692 3.960 -0.100 0.000 0.209 133 G HA3 -0.208 3.692 3.960 -0.100 0.000 0.209 133 G C 0.122 175.163 174.900 0.236 0.000 1.127 133 G CA 0.151 45.321 45.100 0.117 0.000 0.681 133 G HN 0.829 nan 8.290 nan 0.000 0.517 134 Y N 2.845 123.107 120.300 -0.064 0.000 2.511 134 Y HA 0.506 4.995 4.550 -0.100 0.000 0.332 134 Y C 1.282 177.158 175.900 -0.041 0.000 1.177 134 Y CA -0.242 57.823 58.100 -0.059 0.000 1.422 134 Y CB 0.490 38.899 38.460 -0.086 0.000 1.271 134 Y HN 0.206 nan 8.280 nan 0.000 0.550 135 K N 1.645 122.085 120.400 0.067 0.000 2.098 135 K HA 0.681 4.941 4.320 -0.100 0.000 0.261 135 K C 0.290 176.894 176.600 0.007 0.000 0.987 135 K CA -0.545 55.764 56.287 0.037 0.000 0.916 135 K CB 1.407 33.915 32.500 0.013 0.000 1.039 135 K HN 0.871 nan 8.250 nan 0.000 0.455 136 G N 0.774 109.525 108.800 -0.082 0.000 2.730 136 G HA2 0.565 4.465 3.960 -0.100 0.000 0.289 136 G HA3 0.565 4.465 3.960 -0.100 0.000 0.289 136 G C -1.538 173.023 174.900 -0.565 0.000 1.341 136 G CA -0.633 44.124 45.100 -0.571 0.000 0.932 136 G HN 0.505 nan 8.290 nan 0.000 0.481 137 R N -0.251 119.861 120.500 -0.646 0.000 2.575 137 R HA 0.627 4.907 4.340 -0.100 0.000 0.293 137 R C -1.427 174.707 176.300 -0.277 0.000 0.983 137 R CA -0.440 55.484 56.100 -0.293 0.000 0.887 137 R CB 2.140 32.383 30.300 -0.096 0.000 1.184 137 R HN 0.384 nan 8.270 nan 0.000 0.445 138 V N 2.479 122.351 119.914 -0.068 0.000 2.667 138 V HA 0.620 4.680 4.120 -0.100 0.000 0.308 138 V C -0.139 175.970 176.094 0.024 0.000 1.048 138 V CA -0.708 61.637 62.300 0.076 0.000 0.928 138 V CB 1.860 33.837 31.823 0.257 0.000 1.004 138 V HN 0.984 nan 8.190 nan 0.000 0.444 139 T N -0.206 114.360 114.554 0.020 0.000 2.909 139 T HA 0.935 5.224 4.350 -0.100 0.000 0.299 139 T C -0.287 174.345 174.700 -0.113 0.000 1.073 139 T CA -0.237 61.809 62.100 -0.089 0.000 0.999 139 T CB 1.994 70.759 68.868 -0.172 0.000 1.098 139 T HN 1.580 nan 8.240 nan 0.000 0.477 140 G N 0.050 108.706 108.800 -0.241 0.000 2.338 140 G HA2 0.412 4.312 3.960 -0.100 0.000 0.295 140 G HA3 0.412 4.312 3.960 -0.100 0.000 0.295 140 G C -1.274 173.505 174.900 -0.201 0.000 1.461 140 G CA -0.837 44.141 45.100 -0.204 0.000 0.817 140 G HN 0.663 nan 8.290 nan 0.000 0.556 141 W N 1.113 122.435 121.300 0.038 0.000 2.926 141 W HA 0.407 5.009 4.660 -0.097 0.000 0.419 141 W C 0.970 177.513 176.519 0.039 0.000 0.993 141 W CA -0.210 57.149 57.345 0.023 0.000 2.025 141 W CB 0.945 30.416 29.460 0.019 0.000 1.152 141 W HN 0.804 nan 8.180 nan 0.000 0.659 142 G N 1.362 110.292 108.800 0.217 0.000 2.580 142 G HA2 0.090 3.990 3.960 -0.100 0.000 0.278 142 G HA3 0.090 3.990 3.960 -0.100 0.000 0.278 142 G C 0.281 175.253 174.900 0.120 0.000 1.212 142 G CA -0.557 44.638 45.100 0.160 0.000 0.939 142 G HN -0.108 nan 8.290 nan 0.000 0.513 143 N N -0.717 118.043 118.700 0.101 0.000 2.294 143 N HA -0.050 4.630 4.740 -0.100 0.000 0.248 143 N C 1.126 176.679 175.510 0.071 0.000 1.242 143 N CA 0.049 53.147 53.050 0.080 0.000 0.848 143 N CB 0.916 39.444 38.487 0.069 0.000 1.084 143 N HN 0.341 nan 8.380 nan 0.000 0.457 144 L N 0.334 121.594 121.223 0.061 0.000 2.529 144 L HA 0.162 4.442 4.340 -0.100 0.000 0.223 144 L C 0.570 177.468 176.870 0.048 0.000 1.113 144 L CA 0.777 55.648 54.840 0.052 0.000 0.861 144 L CB 0.022 42.109 42.059 0.047 0.000 1.012 144 L HN 0.361 nan 8.230 nan 0.000 0.461 145 K N 0.080 120.508 120.400 0.047 0.000 2.501 145 K HA 0.223 4.483 4.320 -0.100 0.000 0.252 145 K C -0.498 176.127 176.600 0.043 0.000 0.934 145 K CA -0.568 55.744 56.287 0.042 0.000 0.797 145 K CB 2.680 35.202 32.500 0.036 0.000 1.270 145 K HN -0.116 nan 8.250 nan 0.000 0.431 151 Q N 1.553 121.386 119.800 0.055 0.000 2.341 151 Q HA 0.783 5.063 4.340 -0.100 0.000 0.268 151 Q C -2.813 173.229 176.000 0.071 0.000 1.013 151 Q CA -1.793 54.052 55.803 0.070 0.000 0.798 151 Q CB 1.498 nan 28.738 nan 0.000 1.253 151 Q HN 0.325 nan 8.270 nan 0.000 0.457 152 P HA 0.203 nan 4.420 nan 0.000 0.271 152 P C 0.577 177.929 177.300 0.087 0.000 1.244 152 P CA -0.090 63.062 63.100 0.086 0.000 0.793 152 P CB 1.220 32.981 31.700 0.103 0.000 0.984 153 S N -0.463 115.272 115.700 0.059 0.000 2.371 153 S HA 0.084 4.494 4.470 -0.100 0.000 0.219 153 S C 0.770 175.400 174.600 0.049 0.000 1.040 153 S CA 0.409 58.633 58.200 0.041 0.000 0.958 153 S CB 0.005 63.218 63.200 0.022 0.000 0.860 153 S HN 0.248 nan 8.310 nan 0.000 0.487 154 V N 1.780 121.702 119.914 0.013 0.000 2.919 154 V HA 0.474 4.534 4.120 -0.100 0.000 0.316 154 V C -0.392 175.651 176.094 -0.085 0.000 1.077 154 V CA -1.030 61.202 62.300 -0.114 0.000 0.977 154 V CB 1.745 33.399 31.823 -0.281 0.000 1.039 154 V HN 0.488 nan 8.190 nan 0.000 0.441 155 L N 3.992 125.052 121.223 -0.272 0.000 2.615 155 L HA 0.047 4.326 4.340 -0.100 0.000 0.284 155 L C 0.112 176.776 176.870 -0.344 0.000 1.237 155 L CA 1.113 55.565 54.840 -0.647 0.000 0.905 155 L CB 0.119 41.735 42.059 -0.739 0.000 1.149 155 L HN 0.620 nan 8.230 nan 0.000 0.499 156 Q N 4.080 123.703 119.800 -0.296 0.000 2.257 156 Q HA 0.666 4.945 4.340 -0.100 0.000 0.262 156 Q C -0.952 174.970 176.000 -0.130 0.000 0.997 156 Q CA -0.707 55.012 55.803 -0.141 0.000 0.873 156 Q CB 2.224 30.923 28.738 -0.064 0.000 1.312 156 Q HN 0.548 nan 8.270 nan 0.000 0.450 157 V N 0.325 120.196 119.914 -0.071 0.000 3.001 157 V HA 0.761 4.821 4.120 -0.100 0.000 0.314 157 V C -0.664 175.428 176.094 -0.004 0.000 1.099 157 V CA -0.848 61.419 62.300 -0.055 0.000 0.989 157 V CB 2.438 34.223 31.823 -0.063 0.000 1.040 157 V HN 0.520 nan 8.190 nan 0.000 0.434 158 V N 1.951 121.875 119.914 0.017 0.000 3.023 158 V HA 0.540 4.600 4.120 -0.100 0.000 0.294 158 V C -1.704 174.420 176.094 0.050 0.000 1.324 158 V CA -0.549 61.786 62.300 0.059 0.000 0.979 158 V CB 2.713 34.591 31.823 0.093 0.000 1.093 158 V HN 0.972 nan 8.190 nan 0.000 0.434 159 N N 5.712 124.458 118.700 0.076 0.000 2.424 159 N HA 0.703 5.383 4.740 -0.100 0.000 0.271 159 N C -1.155 174.394 175.510 0.066 0.000 0.985 159 N CA -0.174 52.907 53.050 0.053 0.000 0.921 159 N CB 1.973 40.505 38.487 0.075 0.000 1.149 159 N HN 0.567 nan 8.380 nan 0.000 0.492 160 L N 2.908 124.132 121.223 0.003 0.000 2.381 160 L HA 0.595 4.875 4.340 -0.100 0.000 0.268 160 L C -2.305 174.484 176.870 -0.134 0.000 0.997 160 L CA -2.004 52.754 54.840 -0.137 0.000 0.818 160 L CB 2.901 44.988 42.059 0.046 0.000 1.310 160 L HN 0.232 nan 8.230 nan 0.000 0.416 161 P HA 0.256 nan 4.420 nan 0.000 0.277 161 P C -0.712 176.533 177.300 -0.091 0.000 1.240 161 P CA -0.237 62.767 63.100 -0.160 0.000 0.798 161 P CB 0.882 32.455 31.700 -0.212 0.000 0.979 162 I N 1.466 122.005 120.570 -0.052 0.000 2.428 162 I HA 0.184 4.293 4.170 -0.100 0.000 0.289 162 I C 0.204 176.228 176.117 -0.156 0.000 1.019 162 I CA -0.683 60.536 61.300 -0.134 0.000 1.351 162 I CB 1.057 38.932 38.000 -0.207 0.000 1.412 162 I HN -0.006 nan 8.210 nan 0.000 0.513 163 V N 4.844 124.631 119.914 -0.212 0.000 2.547 163 V HA 0.215 4.275 4.120 -0.100 0.000 0.299 163 V C -0.247 175.713 176.094 -0.224 0.000 1.040 163 V CA -1.046 61.096 62.300 -0.263 0.000 0.913 163 V CB 1.512 33.037 31.823 -0.497 0.000 0.992 163 V HN 0.639 nan 8.190 nan 0.000 0.449 164 E N 2.600 122.690 120.200 -0.182 0.000 2.465 164 E HA 0.051 4.341 4.350 -0.100 0.000 0.260 164 E C 1.091 177.624 176.600 -0.111 0.000 0.980 164 E CA 0.099 56.424 56.400 -0.125 0.000 0.927 164 E CB 0.213 29.856 29.700 -0.095 0.000 0.934 164 E HN 0.522 nan 8.360 nan 0.000 0.459 165 R N 4.169 124.633 120.500 -0.061 0.000 2.133 165 R HA -0.196 4.083 4.340 -0.100 0.000 0.245 165 R C -0.888 175.414 176.300 0.002 0.000 1.137 165 R CA 2.137 58.230 56.100 -0.012 0.000 0.947 165 R CB -1.178 29.132 30.300 0.016 0.000 0.865 165 R HN 0.493 nan 8.270 nan 0.000 0.437 166 P HA -0.114 nan 4.420 nan 0.000 0.213 166 P C 1.640 178.944 177.300 0.007 0.000 1.170 166 P CA 1.241 64.347 63.100 0.010 0.000 0.898 166 P CB -0.274 31.427 31.700 0.002 0.000 0.787 167 V N 0.049 119.942 119.914 -0.035 0.000 2.370 167 V HA -0.328 3.732 4.120 -0.100 0.000 0.252 167 V C 2.809 178.883 176.094 -0.033 0.000 1.068 167 V CA 2.171 64.445 62.300 -0.043 0.000 1.061 167 V CB -1.824 29.916 31.823 -0.140 0.000 0.656 167 V HN 0.185 nan 8.190 nan 0.000 0.455 168 c N -0.125 118.415 118.600 -0.099 0.000 2.413 168 c HA -0.168 4.342 4.570 -0.100 0.000 0.277 168 c C 2.787 177.023 174.090 0.243 0.000 1.228 168 c CA 1.132 57.458 56.329 -0.005 0.000 1.731 168 c CB -1.014 41.472 42.510 -0.040 0.000 2.042 168 c HN 0.549 nan 8.230 nan 0.000 0.468 169 K N 0.529 121.028 120.400 0.166 0.000 2.097 169 K HA -0.126 4.134 4.320 -0.100 0.000 0.206 169 K C 1.123 177.815 176.600 0.154 0.000 1.049 169 K CA 1.269 57.658 56.287 0.169 0.000 0.933 169 K CB -0.450 32.116 32.500 0.110 0.000 0.717 169 K HN 0.513 nan 8.250 nan 0.000 0.442 170 D N 0.572 121.052 120.400 0.132 0.000 2.363 170 D HA -0.040 4.540 4.640 -0.100 0.000 0.226 170 D C 1.278 177.674 176.300 0.159 0.000 1.020 170 D CA 0.603 54.677 54.000 0.122 0.000 0.892 170 D CB 0.181 41.038 40.800 0.096 0.000 0.900 170 D HN 0.193 nan 8.370 nan 0.000 0.531 171 S N -1.733 114.104 115.700 0.228 0.000 2.540 171 S HA 0.128 4.538 4.470 -0.100 0.000 0.218 171 S C 0.848 175.582 174.600 0.223 0.000 0.977 171 S CA -0.374 57.980 58.200 0.258 0.000 0.918 171 S CB 0.870 64.323 63.200 0.421 0.000 0.806 171 S HN 0.063 nan 8.310 nan 0.000 0.496 172 T N 0.238 114.911 114.554 0.198 0.000 2.816 172 T HA 0.475 4.765 4.350 -0.100 0.000 0.299 172 T C -0.244 174.511 174.700 0.091 0.000 1.230 172 T CA -0.775 61.416 62.100 0.151 0.000 1.007 172 T CB 1.564 70.549 68.868 0.195 0.000 1.289 172 T HN 0.079 nan 8.240 nan 0.000 0.508 173 R N 0.726 121.255 120.500 0.048 0.000 2.282 173 R HA 0.287 4.566 4.340 -0.100 0.000 0.195 173 R C 0.539 176.824 176.300 -0.025 0.000 0.909 173 R CA -0.170 55.937 56.100 0.011 0.000 1.039 173 R CB 0.211 30.507 30.300 -0.007 0.000 1.015 173 R HN 0.448 nan 8.270 nan 0.000 0.513 174 I N 2.123 122.666 120.570 -0.046 0.000 2.692 174 I HA 0.005 4.114 4.170 -0.100 0.000 0.284 174 I C 0.859 176.931 176.117 -0.076 0.000 1.159 174 I CA -0.011 61.212 61.300 -0.129 0.000 1.423 174 I CB 0.284 38.105 38.000 -0.300 0.000 1.380 174 I HN -0.032 nan 8.210 nan 0.000 0.580 175 R N 6.023 126.468 120.500 -0.092 0.000 2.288 175 R HA 0.222 4.502 4.340 -0.100 0.000 0.330 175 R C -0.573 175.723 176.300 -0.007 0.000 1.069 175 R CA -0.513 55.561 56.100 -0.043 0.000 0.941 175 R CB 0.221 30.487 30.300 -0.057 0.000 0.998 175 R HN 0.372 nan 8.270 nan 0.000 0.452 176 I N 5.168 125.769 120.570 0.052 0.000 2.379 176 I HA 0.023 4.133 4.170 -0.100 0.000 0.290 176 I C 1.285 177.463 176.117 0.102 0.000 1.063 176 I CA 0.122 61.496 61.300 0.124 0.000 1.351 176 I CB 0.445 38.568 38.000 0.205 0.000 1.410 176 I HN 0.649 nan 8.210 nan 0.000 0.505 177 T N 1.688 116.301 114.554 0.098 0.000 2.810 177 T HA 0.221 4.511 4.350 -0.100 0.000 0.277 177 T C 0.806 175.554 174.700 0.081 0.000 0.973 177 T CA -0.508 61.628 62.100 0.060 0.000 0.949 177 T CB 1.436 70.323 68.868 0.030 0.000 1.075 177 T HN 0.470 nan 8.240 nan 0.000 0.537 178 D N 0.280 120.703 120.400 0.037 0.000 2.347 178 D HA 0.022 4.602 4.640 -0.100 0.000 0.215 178 D C 0.974 177.263 176.300 -0.018 0.000 0.976 178 D CA 0.450 54.455 54.000 0.009 0.000 0.884 178 D CB -0.095 40.684 40.800 -0.036 0.000 0.915 178 D HN 0.490 nan 8.370 nan 0.000 0.526 179 N N 0.032 118.745 118.700 0.021 0.000 2.313 179 N HA 0.095 4.775 4.740 -0.100 0.000 0.207 179 N C 0.293 175.903 175.510 0.166 0.000 1.141 179 N CA 0.203 53.280 53.050 0.046 0.000 0.830 179 N CB 0.655 39.143 38.487 0.001 0.000 1.008 179 N HN 0.267 nan 8.380 nan 0.000 0.481 180 M N -0.010 119.717 119.600 0.211 0.000 2.691 180 M HA 0.553 4.973 4.480 -0.100 0.000 0.293 180 M C -1.260 175.201 176.300 0.269 0.000 1.259 180 M CA -1.080 54.348 55.300 0.213 0.000 0.827 180 M CB 2.399 35.179 32.600 0.300 0.000 1.753 180 M HN -0.036 nan 8.290 nan 0.000 0.465 181 F N -0.436 119.590 119.950 0.126 0.000 2.678 181 F HA 0.791 5.257 4.527 -0.101 0.000 0.308 181 F C -1.243 174.402 175.800 -0.259 0.000 1.118 181 F CA -1.672 56.291 58.000 -0.062 0.000 0.959 181 F CB 0.549 39.465 39.000 -0.139 0.000 1.305 181 F HN 0.883 nan 8.300 nan 0.000 0.443 182 c N 2.063 120.512 118.600 -0.251 0.000 2.667 182 c HA 1.050 5.560 4.570 -0.100 0.000 0.323 182 c C -0.500 173.423 174.090 -0.278 0.000 1.214 182 c CA 0.048 55.972 56.329 -0.676 0.000 1.721 182 c CB 0.832 42.432 42.510 -1.518 0.000 2.275 182 c HN 1.783 nan 8.230 nan 0.000 0.491 183 A N 1.296 124.017 122.820 -0.165 0.000 2.547 183 A HA 0.733 4.993 4.320 -0.100 0.000 0.297 183 A C -1.588 176.076 177.584 0.133 0.000 1.056 183 A CA -0.448 51.560 52.037 -0.049 0.000 0.688 183 A CB 0.626 19.564 19.000 -0.103 0.000 1.282 183 A HN 0.904 nan 8.150 nan 0.000 0.400 184 Y N 0.883 121.301 120.300 0.195 0.000 2.300 184 Y HA 0.330 4.820 4.550 -0.101 0.000 0.328 184 Y C 1.520 177.546 175.900 0.210 0.000 1.270 184 Y CA 0.122 58.325 58.100 0.171 0.000 1.352 184 Y CB 1.155 39.676 38.460 0.101 0.000 1.286 184 Y HN 0.753 nan 8.280 nan 0.000 0.536 185 K N 0.794 121.426 120.400 0.387 0.000 2.459 185 K HA 0.017 4.277 4.320 -0.100 0.000 0.193 185 K C -0.384 176.322 176.600 0.177 0.000 1.030 185 K CA 0.267 56.722 56.287 0.281 0.000 1.026 185 K CB -0.005 32.630 32.500 0.225 0.000 0.809 185 K HN 0.526 nan 8.250 nan 0.000 0.504 186 K N 1.340 121.597 120.400 -0.238 0.000 7.426 186 K HA -0.247 4.013 4.320 -0.100 0.000 0.614 186 K C -0.387 176.083 176.600 -0.216 0.000 2.587 186 K CA 0.982 57.012 56.287 -0.428 0.000 1.979 186 K CB -0.154 31.710 32.500 -1.058 0.000 1.957 186 K HN 0.274 nan 8.250 nan 0.000 0.290 187 R N 0.661 121.144 120.500 -0.029 0.000 3.228 187 R HA 0.815 5.095 4.340 -0.100 0.000 0.229 187 R C 0.203 176.649 176.300 0.243 0.000 1.583 187 R CA -0.725 55.462 56.100 0.145 0.000 1.035 187 R CB 1.258 31.603 30.300 0.075 0.000 1.696 187 R HN 0.878 nan 8.270 nan 0.000 0.523 188 G N 0.442 109.351 108.800 0.181 0.000 2.592 188 G HA2 0.194 4.094 3.960 -0.100 0.000 0.685 188 G HA3 0.194 4.094 3.960 -0.100 0.000 0.685 188 G C -1.824 173.167 174.900 0.152 0.000 1.278 188 G CA -0.351 44.846 45.100 0.162 0.000 0.822 188 G HN 0.673 nan 8.290 nan 0.000 0.652 189 D N -0.747 119.729 120.400 0.127 0.000 2.764 189 D HA 0.779 5.359 4.640 -0.100 0.000 0.293 189 D C 0.433 176.805 176.300 0.119 0.000 1.287 189 D CA 0.744 54.820 54.000 0.126 0.000 0.768 189 D CB 1.230 42.084 40.800 0.090 0.000 1.288 189 D HN 1.320 nan 8.370 nan 0.000 0.426 190 A N -0.190 122.701 122.820 0.117 0.000 2.249 190 A HA 0.786 5.046 4.320 -0.100 0.000 0.281 190 A C -0.051 177.580 177.584 0.078 0.000 1.127 190 A CA -0.015 52.082 52.037 0.100 0.000 0.833 190 A CB 0.582 19.630 19.000 0.080 0.000 1.140 190 A HN 0.768 nan 8.150 nan 0.000 0.502 191 c N -3.568 115.081 118.600 0.081 0.000 3.249 191 c HA 0.599 5.109 4.570 -0.100 0.000 0.350 191 c C 0.294 174.441 174.090 0.095 0.000 1.431 191 c CA 0.224 56.602 56.329 0.081 0.000 1.209 191 c CB 0.389 42.944 42.510 0.074 0.000 1.546 191 c HN 1.579 nan 8.230 nan 0.000 0.450 192 E N 0.122 120.377 120.200 0.091 0.000 2.653 192 E HA 0.343 4.633 4.350 -0.100 0.000 0.264 192 E C 1.454 178.122 176.600 0.114 0.000 0.949 192 E CA 1.169 57.629 56.400 0.100 0.000 0.953 192 E CB -0.638 nan 29.700 nan 0.000 0.925 192 E HN 2.671 nan 8.360 nan 0.000 0.475 193 G N 1.925 110.805 108.800 0.133 0.000 2.253 193 G HA2 -0.309 3.591 3.960 -0.100 0.000 0.251 193 G HA3 -0.309 3.591 3.960 -0.100 0.000 0.251 193 G C 1.066 176.066 174.900 0.166 0.000 0.998 193 G CA 0.775 45.963 45.100 0.147 0.000 0.621 193 G HN 0.652 nan 8.290 nan 0.000 0.524 194 D N 0.918 121.408 120.400 0.151 0.000 2.224 194 D HA 0.134 4.714 4.640 -0.100 0.000 0.205 194 D C 1.634 178.017 176.300 0.138 0.000 0.965 194 D CA 0.952 55.036 54.000 0.139 0.000 0.852 194 D CB -0.188 40.681 40.800 0.115 0.000 0.947 194 D HN 0.381 nan 8.370 nan 0.000 0.494 195 S N -0.972 114.816 115.700 0.147 0.000 2.599 195 S HA 0.228 4.638 4.470 -0.100 0.000 0.303 195 S C 1.504 176.146 174.600 0.070 0.000 1.267 195 S CA 1.007 59.281 58.200 0.123 0.000 1.055 195 S CB 0.587 63.888 63.200 0.169 0.000 0.790 195 S HN 0.502 nan 8.310 nan 0.000 0.500 196 G N 2.473 111.301 108.800 0.046 0.000 2.241 196 G HA2 -0.190 3.710 3.960 -0.100 0.000 0.244 196 G HA3 -0.190 3.710 3.960 -0.100 0.000 0.244 196 G C 0.437 175.417 174.900 0.133 0.000 0.998 196 G CA 0.031 45.169 45.100 0.063 0.000 0.621 196 G HN 1.156 nan 8.290 nan 0.000 0.519 197 G N 0.821 109.712 108.800 0.152 0.000 2.606 197 G HA2 0.553 4.453 3.960 -0.100 0.000 0.252 197 G HA3 0.553 4.453 3.960 -0.100 0.000 0.252 197 G C -2.154 172.878 174.900 0.221 0.000 1.206 197 G CA -0.249 44.957 45.100 0.176 0.000 0.861 197 G HN 0.318 nan 8.290 nan 0.000 0.561 198 P HA 0.295 nan 4.420 nan 0.000 0.286 198 P C -1.178 176.299 177.300 0.295 0.000 1.261 198 P CA -0.596 62.651 63.100 0.245 0.000 0.821 198 P CB 1.235 33.048 31.700 0.189 0.000 1.013 199 F N 4.173 124.226 119.950 0.172 0.000 2.361 199 F HA 0.444 4.911 4.527 -0.100 0.000 0.364 199 F C -0.574 175.288 175.800 0.102 0.000 1.117 199 F CA -0.727 57.338 58.000 0.109 0.000 1.071 199 F CB 0.633 39.615 39.000 -0.029 0.000 1.188 199 F HN 0.151 nan 8.300 nan 0.000 0.464 200 V N 4.649 124.405 119.914 -0.262 0.000 2.919 200 V HA 0.715 4.775 4.120 -0.100 0.000 0.316 200 V C -0.857 175.220 176.094 -0.029 0.000 1.077 200 V CA -0.897 61.387 62.300 -0.026 0.000 0.977 200 V CB 2.151 34.015 31.823 0.068 0.000 1.039 200 V HN 0.841 nan 8.190 nan 0.000 0.441 201 M N 2.464 122.151 119.600 0.145 0.000 2.446 201 M HA 0.496 4.916 4.480 -0.100 0.000 0.294 201 M C -0.902 175.330 176.300 -0.112 0.000 1.158 201 M CA -0.590 54.732 55.300 0.037 0.000 0.899 201 M CB 2.717 35.328 32.600 0.018 0.000 1.687 201 M HN 0.745 nan 8.290 nan 0.000 0.455 202 K N 1.327 121.430 120.400 -0.496 0.000 2.227 202 K HA 0.334 4.594 4.320 -0.100 0.000 0.280 202 K C 0.131 176.507 176.600 -0.373 0.000 1.041 202 K CA 0.014 55.777 56.287 -0.873 0.000 0.905 202 K CB 1.696 33.460 32.500 -1.227 0.000 1.068 202 K HN 0.811 nan 8.250 nan 0.000 0.470 203 S N 3.183 118.770 115.700 -0.188 0.000 2.343 203 S HA -0.104 4.306 4.470 -0.100 0.000 0.155 203 S C 1.004 175.524 174.600 -0.134 0.000 1.261 203 S CA 1.069 59.218 58.200 -0.086 0.000 2.081 203 S CB -0.409 62.830 63.200 0.065 0.000 0.460 203 S HN 0.966 nan 8.310 nan 0.000 0.370 204 N N 0.762 119.453 118.700 -0.016 0.000 2.231 204 N HA -0.368 4.312 4.740 -0.100 0.000 0.232 204 N C -0.280 175.213 175.510 -0.030 0.000 1.357 204 N CA 1.229 54.276 53.050 -0.005 0.000 0.795 204 N CB -1.523 36.983 38.487 0.032 0.000 1.266 204 N HN 0.616 nan 8.380 nan 0.000 0.616 205 N N -1.117 117.539 118.700 -0.072 0.000 2.741 205 N HA -0.167 4.513 4.740 -0.100 0.000 0.250 205 N C -0.888 174.514 175.510 -0.181 0.000 1.115 205 N CA 1.371 54.340 53.050 -0.136 0.000 0.724 205 N CB -0.866 37.568 38.487 -0.089 0.000 1.090 205 N HN 0.613 nan 8.380 nan 0.000 0.558 206 R N -1.058 119.332 120.500 -0.182 0.000 2.598 206 R HA 0.440 4.720 4.340 -0.100 0.000 0.279 206 R C -0.372 175.649 176.300 -0.465 0.000 0.984 206 R CA -0.591 55.344 56.100 -0.275 0.000 0.999 206 R CB 0.775 30.876 30.300 -0.331 0.000 1.114 206 R HN 0.115 nan 8.270 nan 0.000 0.493 207 W N 1.649 122.726 121.300 -0.373 0.000 2.316 207 W HA 0.252 4.856 4.660 -0.094 0.000 0.311 207 W C -0.488 175.626 176.519 -0.675 0.000 1.217 207 W CA 0.155 57.264 57.345 -0.393 0.000 1.199 207 W CB 0.539 29.762 29.460 -0.395 0.000 1.202 207 W HN 0.385 nan 8.180 nan 0.000 0.528 208 Y N 1.389 121.660 120.300 -0.049 0.000 2.429 208 Y HA 0.223 4.713 4.550 -0.099 0.000 0.342 208 Y C 0.101 175.958 175.900 -0.071 0.000 1.004 208 Y CA -1.321 56.724 58.100 -0.092 0.000 1.075 208 Y CB 1.876 40.286 38.460 -0.084 0.000 1.214 208 Y HN 0.302 nan 8.280 nan 0.000 0.455 209 Q N 3.738 123.595 119.800 0.094 0.000 2.390 209 Q HA 0.247 4.527 4.340 -0.100 0.000 0.249 209 Q C -0.033 176.084 176.000 0.195 0.000 0.996 209 Q CA -0.381 55.474 55.803 0.086 0.000 0.899 209 Q CB 0.633 29.386 28.738 0.024 0.000 1.216 209 Q HN 0.789 nan 8.270 nan 0.000 0.465 210 M N 1.799 121.554 119.600 0.258 0.000 2.447 210 M HA 0.264 4.684 4.480 -0.100 0.000 0.266 210 M C 0.831 177.359 176.300 0.380 0.000 1.120 210 M CA 0.660 56.112 55.300 0.254 0.000 1.166 210 M CB 0.001 32.717 32.600 0.193 0.000 1.349 210 M HN 0.581 nan 8.290 nan 0.000 0.463 211 G N 0.480 109.583 108.800 0.505 0.000 2.658 211 G HA2 0.721 4.621 3.960 -0.100 0.000 0.292 211 G HA3 0.721 4.621 3.960 -0.100 0.000 0.292 211 G C -1.369 173.759 174.900 0.380 0.000 1.320 211 G CA -0.601 44.740 45.100 0.401 0.000 0.933 211 G HN 0.150 nan 8.290 nan 0.000 0.476 212 I N 0.866 121.611 120.570 0.293 0.000 2.418 212 I HA 0.227 4.337 4.170 -0.100 0.000 0.287 212 I C 0.061 176.303 176.117 0.208 0.000 1.008 212 I CA -1.000 60.455 61.300 0.258 0.000 1.104 212 I CB 2.185 40.282 38.000 0.162 0.000 1.264 212 I HN 0.114 nan 8.210 nan 0.000 0.438 213 V N 5.129 125.164 119.914 0.202 0.000 2.506 213 V HA -0.089 3.970 4.120 -0.100 0.000 0.296 213 V C 0.989 177.046 176.094 -0.063 0.000 1.004 213 V CA 0.837 63.076 62.300 -0.101 0.000 1.150 213 V CB 0.544 32.390 31.823 0.038 0.000 0.911 213 V HN 0.997 nan 8.190 nan 0.000 0.476 214 S N 5.232 120.815 115.700 -0.194 0.000 2.979 214 S HA 0.325 4.735 4.470 -0.100 0.000 0.243 214 S C 0.057 174.841 174.600 0.307 0.000 1.036 214 S CA 0.116 58.399 58.200 0.139 0.000 0.846 214 S CB 0.525 63.812 63.200 0.145 0.000 0.806 214 S HN 0.903 nan 8.310 nan 0.000 0.568 215 W N -0.430 120.856 121.300 -0.024 0.000 2.937 215 W HA 0.604 5.204 4.660 -0.101 0.000 0.360 215 W C -0.563 175.975 176.519 0.032 0.000 1.215 215 W CA -0.550 56.782 57.345 -0.021 0.000 1.183 215 W CB 0.321 29.741 29.460 -0.066 0.000 1.458 215 W HN 0.513 nan 8.180 nan 0.000 0.574 216 G N 0.287 109.334 108.800 0.411 0.000 2.451 216 G HA2 0.451 4.351 3.960 -0.100 0.000 0.292 216 G HA3 0.451 4.351 3.960 -0.100 0.000 0.292 216 G C -1.986 173.112 174.900 0.330 0.000 1.427 216 G CA -0.896 44.351 45.100 0.245 0.000 0.792 216 G HN 0.520 nan 8.290 nan 0.000 0.498 220 c N 0.883 119.511 118.600 0.047 0.000 3.208 220 c HA 0.720 5.230 4.570 -0.100 0.000 0.250 220 c C -0.214 173.898 174.090 0.037 0.000 2.195 220 c CA -0.721 55.636 56.329 0.048 0.000 1.303 220 c CB -1.276 41.267 42.510 0.054 0.000 2.376 220 c HN 0.755 nan 8.230 nan 0.000 0.545 221 R N -0.337 120.153 120.500 -0.017 0.000 4.498 221 R HA 0.131 4.411 4.340 -0.100 0.000 0.244 221 R C -2.208 174.052 176.300 -0.066 0.000 0.975 221 R CA -0.701 55.384 56.100 -0.025 0.000 1.233 221 R CB 0.140 30.433 30.300 -0.012 0.000 1.221 221 R HN 0.110 nan 8.270 nan 0.000 0.619 222 D N 1.023 121.397 120.400 -0.044 0.000 2.472 222 D HA 0.210 4.790 4.640 -0.100 0.000 0.237 222 D C 1.483 177.729 176.300 -0.089 0.000 1.141 222 D CA 2.237 56.203 54.000 -0.056 0.000 0.875 222 D CB 0.781 41.572 40.800 -0.015 0.000 1.192 222 D HN 0.792 nan 8.370 nan 0.000 0.450 223 G N 1.166 109.883 108.800 -0.138 0.000 2.162 223 G HA2 -0.257 3.642 3.960 -0.100 0.000 0.260 223 G HA3 -0.257 3.642 3.960 -0.100 0.000 0.260 223 G C 0.259 175.004 174.900 -0.258 0.000 0.976 223 G CA 0.356 45.388 45.100 -0.113 0.000 0.655 223 G HN 0.437 nan 8.290 nan 0.000 0.533 224 K N -0.777 119.336 120.400 -0.479 0.000 2.385 224 K HA 0.705 4.965 4.320 -0.100 0.000 0.248 224 K C -0.948 175.134 176.600 -0.862 0.000 0.955 224 K CA -0.693 55.343 56.287 -0.418 0.000 0.816 224 K CB 1.897 34.335 32.500 -0.104 0.000 1.250 224 K HN 0.151 nan 8.250 nan 0.000 0.434 225 Y N -1.200 119.130 120.300 0.050 0.000 2.633 225 Y HA 0.506 4.995 4.550 -0.101 0.000 0.339 225 Y C 0.902 176.719 175.900 -0.139 0.000 1.045 225 Y CA -1.044 57.005 58.100 -0.084 0.000 1.098 225 Y CB 1.574 39.876 38.460 -0.264 0.000 1.296 225 Y HN 0.689 nan 8.280 nan 0.000 0.494 226 G N 0.494 109.286 108.800 -0.015 0.000 2.395 226 G HA2 0.518 4.418 3.960 -0.100 0.000 0.283 226 G HA3 0.518 4.418 3.960 -0.100 0.000 0.283 226 G C -1.680 172.923 174.900 -0.494 0.000 1.178 226 G CA -0.252 44.757 45.100 -0.150 0.000 0.837 226 G HN 0.313 nan 8.290 nan 0.000 0.518 227 F N 0.480 119.983 119.950 -0.745 0.000 2.482 227 F HA 0.521 4.988 4.527 -0.101 0.000 0.331 227 F C -0.605 174.594 175.800 -1.002 0.000 1.115 227 F CA -0.532 56.939 58.000 -0.881 0.000 0.955 227 F CB 2.158 40.231 39.000 -1.544 0.000 1.136 227 F HN 0.321 nan 8.300 nan 0.000 0.452 228 Y N 0.311 120.255 120.300 -0.592 0.000 2.462 228 Y HA 0.434 4.923 4.550 -0.102 0.000 0.346 228 Y C 0.250 175.873 175.900 -0.463 0.000 0.976 228 Y CA -1.325 56.398 58.100 -0.627 0.000 1.044 228 Y CB 1.864 39.523 38.460 -1.336 0.000 1.230 228 Y HN 0.442 nan 8.280 nan 0.000 0.455 229 T N 2.429 116.959 114.554 -0.039 0.000 2.916 229 T HA -0.038 4.252 4.350 -0.100 0.000 0.303 229 T C -0.206 174.567 174.700 0.121 0.000 1.025 229 T CA -0.136 62.005 62.100 0.068 0.000 1.142 229 T CB 0.007 68.935 68.868 0.101 0.000 0.947 229 T HN 0.490 nan 8.240 nan 0.000 0.544 230 H N 3.850 122.989 119.070 0.116 0.000 2.969 230 H HA 0.183 4.679 4.556 -0.100 0.000 0.269 230 H C 1.041 176.506 175.328 0.228 0.000 1.223 230 H CA -0.405 55.813 56.048 0.284 0.000 1.400 230 H CB 0.097 30.024 29.762 0.274 0.000 1.500 230 H HN 0.408 nan 8.280 nan 0.000 0.486 231 V N 5.848 125.976 119.914 0.357 0.000 2.324 231 V HA -0.315 3.745 4.120 -0.100 0.000 0.250 231 V C 2.140 178.437 176.094 0.337 0.000 1.060 231 V CA 2.054 64.535 62.300 0.302 0.000 1.042 231 V CB -0.840 31.143 31.823 0.266 0.000 0.650 231 V HN 0.586 nan 8.190 nan 0.000 0.450 232 F N 0.937 121.066 119.950 0.299 0.000 2.146 232 F HA -0.113 4.353 4.527 -0.101 0.000 0.298 232 F C 2.536 178.475 175.800 0.233 0.000 1.096 232 F CA 1.525 59.679 58.000 0.258 0.000 1.275 232 F CB -0.358 38.772 39.000 0.218 0.000 1.008 232 F HN -0.034 nan 8.300 nan 0.000 0.480 233 R N 0.605 121.142 120.500 0.062 0.000 2.170 233 R HA -0.079 4.201 4.340 -0.100 0.000 0.242 233 R C 1.542 177.748 176.300 -0.156 0.000 1.145 233 R CA 1.167 57.138 56.100 -0.215 0.000 0.984 233 R CB -0.963 29.194 30.300 -0.238 0.000 0.869 233 R HN 0.387 nan 8.270 nan 0.000 0.455 234 L N -0.158 121.051 121.223 -0.024 0.000 2.965 234 L HA 0.214 4.493 4.340 -0.100 0.000 0.254 234 L C 1.712 178.653 176.870 0.119 0.000 1.220 234 L CA -0.228 54.654 54.840 0.070 0.000 1.023 234 L CB 0.215 42.347 42.059 0.122 0.000 1.355 234 L HN -0.170 nan 8.230 nan 0.000 0.545 235 K N 1.061 121.438 120.400 -0.038 0.000 2.097 235 K HA -0.150 4.110 4.320 -0.100 0.000 0.206 235 K C 1.609 178.205 176.600 -0.007 0.000 1.049 235 K CA 1.255 57.535 56.287 -0.010 0.000 0.933 235 K CB 0.213 32.686 32.500 -0.044 0.000 0.717 235 K HN 0.231 nan 8.250 nan 0.000 0.442 236 K N -0.431 119.955 120.400 -0.024 0.000 2.148 236 K HA -0.167 4.093 4.320 -0.100 0.000 0.204 236 K C 1.476 178.109 176.600 0.054 0.000 1.050 236 K CA 0.966 57.253 56.287 0.000 0.000 0.942 236 K CB -0.673 31.827 32.500 0.001 0.000 0.724 236 K HN 0.294 nan 8.250 nan 0.000 0.446 237 W N 1.472 122.759 121.300 -0.022 0.000 2.379 237 W HA 0.002 4.601 4.660 -0.102 0.000 0.307 237 W C 1.533 178.011 176.519 -0.070 0.000 1.200 237 W CA 1.118 58.456 57.345 -0.012 0.000 1.297 237 W CB -0.235 29.288 29.460 0.106 0.000 1.140 237 W HN -0.056 nan 8.180 nan 0.000 0.507 238 I N 0.625 121.125 120.570 -0.116 0.000 2.163 238 I HA -0.365 3.745 4.170 -0.100 0.000 0.243 238 I C 2.576 178.435 176.117 -0.430 0.000 1.085 238 I CA 1.694 62.769 61.300 -0.375 0.000 1.347 238 I CB -0.867 37.080 38.000 -0.088 0.000 1.044 238 I HN 0.032 nan 8.210 nan 0.000 0.408 239 Q N 1.140 120.797 119.800 -0.237 0.000 2.002 239 Q HA -0.273 4.006 4.340 -0.100 0.000 0.204 239 Q C 2.110 177.947 176.000 -0.271 0.000 0.988 239 Q CA 1.987 57.667 55.803 -0.204 0.000 0.843 239 Q CB -0.375 28.302 28.738 -0.102 0.000 0.908 239 Q HN 0.298 nan 8.270 nan 0.000 0.420 240 K N -0.526 119.719 120.400 -0.257 0.000 2.173 240 K HA -0.162 4.098 4.320 -0.100 0.000 0.207 240 K C 1.721 178.094 176.600 -0.379 0.000 1.046 240 K CA 1.649 57.780 56.287 -0.259 0.000 0.929 240 K CB -0.368 32.011 32.500 -0.202 0.000 0.720 240 K HN 0.239 nan 8.250 nan 0.000 0.453 241 V N -1.263 118.280 119.914 -0.619 0.000 2.992 241 V HA 0.114 4.173 4.120 -0.100 0.000 0.250 241 V C 1.789 177.496 176.094 -0.645 0.000 1.090 241 V CA 0.778 62.659 62.300 -0.697 0.000 1.101 241 V CB -0.213 30.994 31.823 -1.027 0.000 0.743 241 V HN 0.291 nan 8.190 nan 0.000 0.468 242 I N 2.422 122.583 120.570 -0.680 0.000 2.567 242 I HA -0.111 3.999 4.170 -0.100 0.000 0.257 242 I C 1.273 177.250 176.117 -0.234 0.000 1.184 242 I CA 1.891 62.828 61.300 -0.604 0.000 1.451 242 I CB -0.159 37.421 38.000 -0.699 0.000 1.089 242 I HN 0.669 nan 8.210 nan 0.000 0.441 243 D N -0.548 119.722 120.400 -0.217 0.000 2.894 243 D HA 0.235 4.815 4.640 -0.100 0.000 0.273 243 D C 0.709 176.961 176.300 -0.081 0.000 1.328 243 D CA 0.310 54.248 54.000 -0.104 0.000 0.845 243 D CB 0.160 40.907 40.800 -0.087 0.000 1.072 243 D HN 0.279 nan 8.370 nan 0.000 0.484 244 Q N -0.762 118.987 119.800 -0.086 0.000 2.477 244 Q HA 0.296 4.576 4.340 -0.100 0.000 0.197 244 Q C 1.987 177.986 176.000 -0.001 0.000 0.706 244 Q CA 0.327 56.100 55.803 -0.049 0.000 0.900 244 Q CB -0.709 27.992 28.738 -0.062 0.000 1.285 244 Q HN 0.392 nan 8.270 nan 0.000 0.504 245 F N 1.516 121.456 119.950 -0.018 0.000 2.661 245 F HA 0.495 4.962 4.527 -0.100 0.000 0.298 245 F C 1.877 177.790 175.800 0.187 0.000 1.137 245 F CA 0.658 58.713 58.000 0.091 0.000 1.454 245 F CB -0.990 nan 39.000 nan 0.000 1.103 245 F HN 1.116 nan 8.300 nan 0.000 0.577 246 G N 1.026 109.905 108.800 0.132 0.000 2.193 246 G HA2 0.223 4.122 3.960 -0.100 0.000 0.232 246 G HA3 0.223 4.122 3.960 -0.100 0.000 0.232 246 G C -0.061 175.007 174.900 0.281 0.000 0.628 246 G CA 0.909 46.101 45.100 0.153 0.000 1.056 246 G HN 1.852 nan 8.290 nan 0.000 0.328 247 E N 0.000 120.501 120.200 0.501 0.000 2.725 247 E HA 0.000 4.290 4.350 -0.100 0.000 0.291 247 E CA 0.000 56.877 56.400 0.796 0.000 0.976 247 E CB 0.000 nan 29.700 nan 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440