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 3bgq_1_A DATA FIRST_RESID 33 DATA SEQUENCE PLESQYQVGP LLGSGGFGSV YSGIRVSDNL PVAIKHVEKD RISDWGELPN DATA SEQUENCE GTRVPMEVVL LKKVSSGFSG VIRLLDWFER PDSFVLILER PEPVQDLFDF DATA SEQUENCE ITERGALQEE LARSFFWQVL EAVRHCHNCG VLHRDIKDEN ILIDLNRGEL DATA SEQUENCE KLIDFGSGAL LKDTVYTDFD GTRVYSPPEW IRYHRYHGRS AAVWSLGILL DATA SEQUENCE YDMVCGDIPF EHDEEIIRGQ VFFRQRVSXE CQHLIRWCLA LRPSDRPTFE DATA SEQUENCE EIQNHPWMQD VLLPQETAEI HLH 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 33 P HA 0.000 nan 4.420 nan 0.000 0.216 33 P C 0.000 177.228 177.300 -0.121 0.000 1.155 33 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 33 P CB 0.000 31.681 31.700 -0.032 0.000 0.726 34 L N 2.455 123.429 121.223 -0.415 0.000 1.944 34 L HA -0.232 4.111 4.340 0.005 0.000 0.218 34 L C 2.216 178.962 176.870 -0.205 0.000 1.075 34 L CA 2.324 56.758 54.840 -0.677 0.000 0.767 34 L CB -0.041 41.376 42.059 -1.071 0.000 0.890 34 L HN 0.584 nan 8.230 nan 0.000 0.434 35 E N -0.287 119.810 120.200 -0.173 0.000 2.284 35 E HA -0.222 4.131 4.350 0.005 0.000 0.200 35 E C 1.815 178.382 176.600 -0.056 0.000 1.008 35 E CA 1.732 58.082 56.400 -0.083 0.000 0.829 35 E CB -0.599 29.053 29.700 -0.080 0.000 0.744 35 E HN 0.579 nan 8.360 nan 0.000 0.491 36 S N 1.534 117.190 115.700 -0.074 0.000 2.341 36 S HA -0.123 4.350 4.470 0.005 0.000 0.216 36 S C 1.896 176.432 174.600 -0.107 0.000 1.034 36 S CA 1.065 59.222 58.200 -0.072 0.000 0.964 36 S CB -0.199 62.962 63.200 -0.065 0.000 0.882 36 S HN 0.548 nan 8.310 nan 0.000 0.469 37 Q N -0.203 119.489 119.800 -0.180 0.000 2.466 37 Q HA 0.075 4.417 4.340 0.005 0.000 0.210 37 Q C -0.932 174.684 176.000 -0.639 0.000 0.961 37 Q CA 0.607 56.184 55.803 -0.376 0.000 0.953 37 Q CB -0.225 28.248 28.738 -0.441 0.000 1.011 37 Q HN 0.497 nan 8.270 nan 0.000 0.516 38 Y N 0.480 120.762 120.300 -0.031 0.000 2.433 38 Y HA 0.295 4.848 4.550 0.005 0.000 0.337 38 Y C -0.838 175.045 175.900 -0.028 0.000 1.026 38 Y CA -1.182 56.905 58.100 -0.021 0.000 1.037 38 Y CB 2.101 40.544 38.460 -0.027 0.000 1.245 38 Y HN -0.006 nan 8.280 nan 0.000 0.443 39 Q N 3.084 122.971 119.800 0.145 0.000 2.368 39 Q HA 0.555 4.898 4.340 0.005 0.000 0.256 39 Q C -1.255 174.795 176.000 0.082 0.000 0.980 39 Q CA -0.622 55.228 55.803 0.077 0.000 0.887 39 Q CB 0.984 29.754 28.738 0.053 0.000 1.221 39 Q HN 0.620 nan 8.270 nan 0.000 0.458 40 V N 3.706 123.649 119.914 0.047 0.000 2.637 40 V HA 0.332 4.455 4.120 0.005 0.000 0.296 40 V C 0.937 177.068 176.094 0.061 0.000 1.046 40 V CA 0.389 62.709 62.300 0.033 0.000 1.066 40 V CB 0.918 32.705 31.823 -0.061 0.000 0.968 40 V HN 0.908 nan 8.190 nan 0.000 0.483 41 G N 4.889 113.757 108.800 0.113 0.000 2.990 41 G HA2 0.652 4.615 3.960 0.005 0.000 0.208 41 G HA3 0.652 4.615 3.960 0.005 0.000 0.208 41 G C -2.635 172.381 174.900 0.193 0.000 1.334 41 G CA -0.989 44.185 45.100 0.123 0.000 1.024 41 G HN 0.618 nan 8.290 nan 0.000 0.574 42 P HA 0.232 nan 4.420 nan 0.000 0.274 42 P C -0.636 176.746 177.300 0.137 0.000 1.237 42 P CA -0.489 62.701 63.100 0.151 0.000 0.793 42 P CB 1.300 33.048 31.700 0.080 0.000 0.977 43 L N 2.405 123.633 121.223 0.008 0.000 2.418 43 L HA 0.045 4.388 4.340 0.005 0.000 0.274 43 L C 1.094 177.870 176.870 -0.157 0.000 1.135 43 L CA 0.426 55.068 54.840 -0.330 0.000 0.870 43 L CB -0.464 41.368 42.059 -0.379 0.000 1.154 43 L HN 0.314 nan 8.230 nan 0.000 0.462 44 L N 4.797 125.935 121.223 -0.142 0.000 2.249 44 L HA 0.393 4.736 4.340 0.005 0.000 0.207 44 L C 1.048 177.903 176.870 -0.026 0.000 1.090 44 L CA 0.530 55.343 54.840 -0.046 0.000 0.802 44 L CB -0.426 41.623 42.059 -0.016 0.000 0.947 44 L HN 0.863 nan 8.230 nan 0.000 0.453 45 G N -0.973 107.808 108.800 -0.032 0.000 2.338 45 G HA2 0.406 4.368 3.960 0.005 0.000 0.295 45 G HA3 0.406 4.368 3.960 0.005 0.000 0.295 45 G C -1.572 173.411 174.900 0.137 0.000 1.461 45 G CA 0.104 45.245 45.100 0.069 0.000 0.817 45 G HN 0.016 nan 8.290 nan 0.000 0.556 46 S N -1.245 114.522 115.700 0.111 0.000 2.565 46 S HA 1.001 5.474 4.470 0.005 0.000 0.269 46 S C 0.059 174.364 174.600 -0.492 0.000 1.153 46 S CA 0.516 58.611 58.200 -0.176 0.000 0.835 46 S CB 1.768 64.870 63.200 -0.164 0.000 1.122 46 S HN 2.693 nan 8.310 nan 0.000 0.462 47 G N 0.452 108.627 108.800 -1.042 0.000 2.498 47 G HA2 0.484 4.447 3.960 0.005 0.000 0.181 47 G HA3 0.484 4.447 3.960 0.005 0.000 0.181 47 G C 0.659 175.099 174.900 -0.767 0.000 1.169 47 G CA 0.192 44.814 45.100 -0.798 0.000 0.992 47 G HN 1.532 nan 8.290 nan 0.000 0.490 48 G N 0.060 108.569 108.800 -0.485 0.000 2.462 48 G HA2 0.066 4.028 3.960 0.005 0.000 0.220 48 G HA3 0.066 4.028 3.960 0.005 0.000 0.220 48 G C 1.593 176.349 174.900 -0.240 0.000 1.121 48 G CA 1.932 46.875 45.100 -0.262 0.000 0.758 48 G HN 0.872 nan 8.290 nan 0.000 0.559 49 F N 0.052 119.961 119.950 -0.068 0.000 2.661 49 F HA 0.432 4.963 4.527 0.005 0.000 0.298 49 F C 1.333 177.112 175.800 -0.035 0.000 1.137 49 F CA -0.172 57.788 58.000 -0.067 0.000 1.454 49 F CB -0.317 38.642 39.000 -0.069 0.000 1.103 49 F HN 0.414 nan 8.300 nan 0.000 0.577 50 G N 0.100 108.652 108.800 -0.413 0.000 2.358 50 G HA2 0.055 4.018 3.960 0.005 0.000 0.198 50 G HA3 0.055 4.018 3.960 0.005 0.000 0.198 50 G C -0.973 173.834 174.900 -0.155 0.000 1.220 50 G CA -0.401 44.608 45.100 -0.153 0.000 1.187 50 G HN 0.361 nan 8.290 nan 0.000 0.544 51 S N -0.620 115.145 115.700 0.107 0.000 2.561 51 S HA 0.680 5.153 4.470 0.005 0.000 0.303 51 S C -0.394 174.358 174.600 0.253 0.000 1.110 51 S CA -0.419 57.854 58.200 0.121 0.000 1.034 51 S CB 1.930 65.191 63.200 0.102 0.000 1.010 51 S HN 1.169 nan 8.310 nan 0.000 0.482 52 V N 4.194 124.194 119.914 0.144 0.000 2.448 52 V HA 0.501 4.624 4.120 0.005 0.000 0.295 52 V C -1.364 174.710 176.094 -0.033 0.000 1.025 52 V CA -0.620 61.765 62.300 0.143 0.000 0.859 52 V CB 0.775 32.665 31.823 0.112 0.000 0.988 52 V HN 0.820 nan 8.190 nan 0.000 0.431 53 Y N 1.619 121.993 120.300 0.123 0.000 2.487 53 Y HA 0.572 5.124 4.550 0.004 0.000 0.337 53 Y C 0.738 176.671 175.900 0.055 0.000 1.076 53 Y CA -0.557 57.597 58.100 0.091 0.000 1.115 53 Y CB 2.016 40.542 38.460 0.110 0.000 1.235 53 Y HN 0.587 nan 8.280 nan 0.000 0.468 54 S N 0.604 116.424 115.700 0.199 0.000 2.601 54 S HA 0.805 5.278 4.470 0.005 0.000 0.271 54 S C 0.017 174.699 174.600 0.136 0.000 1.305 54 S CA 0.238 58.513 58.200 0.125 0.000 1.022 54 S CB 0.357 63.612 63.200 0.092 0.000 0.940 54 S HN 1.008 nan 8.310 nan 0.000 0.525 55 G N 1.664 110.524 108.800 0.099 0.000 2.606 55 G HA2 0.627 4.590 3.960 0.005 0.000 0.300 55 G HA3 0.627 4.590 3.960 0.005 0.000 0.300 55 G C -1.426 173.537 174.900 0.105 0.000 1.360 55 G CA -0.539 44.622 45.100 0.100 0.000 0.783 55 G HN 1.191 nan 8.290 nan 0.000 0.484 56 I N -2.474 118.180 120.570 0.139 0.000 2.644 56 I HA 0.617 4.789 4.170 0.005 0.000 0.291 56 I C -0.439 175.800 176.117 0.204 0.000 1.180 56 I CA -1.122 60.262 61.300 0.141 0.000 1.040 56 I CB 2.489 40.542 38.000 0.088 0.000 1.255 56 I HN 0.530 nan 8.210 nan 0.000 0.422 57 R N 4.294 124.923 120.500 0.214 0.000 2.345 57 R HA 0.162 4.505 4.340 0.005 0.000 0.331 57 R C 0.856 177.158 176.300 0.002 0.000 1.067 57 R CA 0.033 56.212 56.100 0.132 0.000 0.962 57 R CB 1.242 31.619 30.300 0.128 0.000 0.987 57 R HN 0.834 nan 8.270 nan 0.000 0.451 58 V N 3.667 123.547 119.914 -0.057 0.000 2.546 58 V HA -0.269 3.854 4.120 0.005 0.000 0.254 58 V C 2.033 178.094 176.094 -0.055 0.000 1.076 58 V CA 2.590 64.861 62.300 -0.049 0.000 1.087 58 V CB -0.197 31.584 31.823 -0.069 0.000 0.674 58 V HN 0.958 nan 8.190 nan 0.000 0.470 59 S N 0.981 116.628 115.700 -0.089 0.000 2.378 59 S HA -0.231 4.242 4.470 0.005 0.000 0.221 59 S C 1.517 176.099 174.600 -0.030 0.000 1.037 59 S CA 2.070 60.231 58.200 -0.065 0.000 1.069 59 S CB -0.431 62.721 63.200 -0.080 0.000 1.006 59 S HN 0.955 nan 8.310 nan 0.000 0.423 60 D N -1.016 119.376 120.400 -0.014 0.000 2.571 60 D HA 0.184 4.827 4.640 0.005 0.000 0.239 60 D C -0.111 176.197 176.300 0.013 0.000 1.267 60 D CA -0.140 53.861 54.000 0.001 0.000 0.823 60 D CB -0.682 40.121 40.800 0.005 0.000 1.056 60 D HN 0.442 nan 8.370 nan 0.000 0.494 61 N N 0.249 118.959 118.700 0.017 0.000 2.815 61 N HA -0.203 4.540 4.740 0.005 0.000 0.247 61 N C 0.104 175.639 175.510 0.043 0.000 1.030 61 N CA 0.329 53.396 53.050 0.029 0.000 0.881 61 N CB -1.422 37.078 38.487 0.022 0.000 1.134 61 N HN 0.381 nan 8.380 nan 0.000 0.582 62 L N 3.267 124.521 121.223 0.051 0.000 2.513 62 L HA 0.179 4.522 4.340 0.005 0.000 0.272 62 L C -1.666 175.251 176.870 0.078 0.000 1.187 62 L CA -0.550 54.326 54.840 0.060 0.000 0.895 62 L CB 0.241 42.340 42.059 0.068 0.000 1.147 62 L HN -0.028 nan 8.230 nan 0.000 0.483 63 P HA 0.182 nan 4.420 nan 0.000 0.271 63 P C -1.037 176.300 177.300 0.062 0.000 1.220 63 P CA -0.072 63.064 63.100 0.061 0.000 0.768 63 P CB 1.207 32.933 31.700 0.043 0.000 0.848 64 V N -0.124 119.829 119.914 0.066 0.000 3.156 64 V HA 0.973 5.095 4.120 0.005 0.000 0.310 64 V C -1.119 174.989 176.094 0.024 0.000 1.234 64 V CA -1.503 60.822 62.300 0.040 0.000 1.065 64 V CB 1.598 33.440 31.823 0.032 0.000 1.088 64 V HN 0.643 nan 8.190 nan 0.000 0.451 65 A N 1.294 124.112 122.820 -0.002 0.000 2.355 65 A HA 0.916 5.239 4.320 0.005 0.000 0.317 65 A C -0.839 176.736 177.584 -0.015 0.000 1.094 65 A CA -0.695 51.351 52.037 0.014 0.000 0.764 65 A CB 1.156 20.162 19.000 0.009 0.000 1.230 65 A HN 0.937 nan 8.150 nan 0.000 0.448 66 I N 2.111 122.705 120.570 0.039 0.000 2.382 66 I HA 0.333 4.506 4.170 0.005 0.000 0.285 66 I C 0.011 176.176 176.117 0.080 0.000 1.007 66 I CA -0.324 60.968 61.300 -0.013 0.000 1.142 66 I CB 1.604 39.594 38.000 -0.017 0.000 1.289 66 I HN 0.658 nan 8.210 nan 0.000 0.453 67 K N 6.482 126.874 120.400 -0.014 0.000 2.265 67 K HA 0.404 4.727 4.320 0.005 0.000 0.267 67 K C -0.877 175.709 176.600 -0.024 0.000 0.994 67 K CA -0.536 55.794 56.287 0.072 0.000 0.860 67 K CB 0.808 33.352 32.500 0.072 0.000 1.099 67 K HN 0.573 nan 8.250 nan 0.000 0.448 68 H N 2.770 121.953 119.070 0.188 0.000 2.467 68 H HA 0.317 4.876 4.556 0.004 0.000 0.326 68 H C -0.759 174.648 175.328 0.132 0.000 1.094 68 H CA -0.763 55.381 56.048 0.161 0.000 1.253 68 H CB 1.779 31.638 29.762 0.162 0.000 1.439 68 H HN 0.214 nan 8.280 nan 0.000 0.479 69 V N 3.722 123.768 119.914 0.220 0.000 2.531 69 V HA 0.109 4.232 4.120 0.005 0.000 0.301 69 V C 0.165 176.353 176.094 0.156 0.000 1.034 69 V CA -0.953 61.433 62.300 0.142 0.000 0.865 69 V CB 2.066 33.932 31.823 0.072 0.000 0.995 69 V HN 0.740 nan 8.190 nan 0.000 0.424 70 E N 3.145 123.409 120.200 0.107 0.000 2.316 70 E HA 0.194 4.547 4.350 0.005 0.000 0.275 70 E C 0.426 177.109 176.600 0.138 0.000 1.029 70 E CA -0.334 56.134 56.400 0.113 0.000 0.871 70 E CB 1.429 31.173 29.700 0.073 0.000 1.022 70 E HN 0.514 nan 8.360 nan 0.000 0.418 71 K N 1.974 122.499 120.400 0.208 0.000 2.103 71 K HA -0.174 4.149 4.320 0.005 0.000 0.207 71 K C 0.923 177.718 176.600 0.325 0.000 1.048 71 K CA 1.196 57.689 56.287 0.343 0.000 0.930 71 K CB 0.080 32.820 32.500 0.401 0.000 0.716 71 K HN 0.437 nan 8.250 nan 0.000 0.444 72 D N 0.230 120.754 120.400 0.206 0.000 2.378 72 D HA -0.086 4.557 4.640 0.005 0.000 0.222 72 D C 0.892 177.271 176.300 0.132 0.000 0.980 72 D CA 0.843 54.944 54.000 0.169 0.000 0.907 72 D CB 0.159 41.024 40.800 0.108 0.000 0.899 72 D HN 0.154 nan 8.370 nan 0.000 0.527 73 R N 0.156 120.713 120.500 0.095 0.000 2.652 73 R HA 0.305 4.648 4.340 0.005 0.000 0.372 73 R C 0.090 176.382 176.300 -0.014 0.000 1.104 73 R CA -0.213 55.910 56.100 0.038 0.000 1.072 73 R CB 0.949 31.251 30.300 0.004 0.000 1.367 73 R HN 0.067 nan 8.270 nan 0.000 0.577 74 I N 1.702 122.258 120.570 -0.023 0.000 2.352 74 I HA -0.029 4.143 4.170 0.005 0.000 0.290 74 I C 1.645 177.694 176.117 -0.113 0.000 1.036 74 I CA 0.078 61.237 61.300 -0.236 0.000 1.336 74 I CB 1.718 39.253 38.000 -0.776 0.000 1.407 74 I HN 0.161 nan 8.210 nan 0.000 0.497 75 S N 3.969 119.588 115.700 -0.135 0.000 2.395 75 S HA -0.056 4.417 4.470 0.005 0.000 0.225 75 S C 0.153 174.737 174.600 -0.028 0.000 1.027 75 S CA 0.351 58.515 58.200 -0.060 0.000 0.965 75 S CB -0.362 62.778 63.200 -0.101 0.000 0.812 75 S HN 0.781 nan 8.310 nan 0.000 0.482 76 D N -0.942 119.384 120.400 -0.123 0.000 2.936 76 D HA 0.530 5.173 4.640 0.005 0.000 0.238 76 D C -1.482 174.735 176.300 -0.139 0.000 1.248 76 D CA -0.638 53.338 54.000 -0.040 0.000 0.903 76 D CB 0.143 40.919 40.800 -0.040 0.000 1.544 76 D HN 0.309 nan 8.370 nan 0.000 0.543 77 W N 1.565 122.821 121.300 -0.074 0.000 2.509 77 W HA 0.763 5.426 4.660 0.005 0.000 0.351 77 W C 0.710 177.168 176.519 -0.102 0.000 1.107 77 W CA -0.373 56.909 57.345 -0.104 0.000 1.264 77 W CB 2.108 31.526 29.460 -0.071 0.000 1.312 77 W HN 0.607 nan 8.180 nan 0.000 0.608 78 G N -0.702 108.166 108.800 0.114 0.000 2.798 78 G HA2 0.694 4.657 3.960 0.005 0.000 0.286 78 G HA3 0.694 4.657 3.960 0.005 0.000 0.286 78 G C -1.794 173.118 174.900 0.020 0.000 1.389 78 G CA -0.546 44.568 45.100 0.023 0.000 0.894 78 G HN 0.548 nan 8.290 nan 0.000 0.488 79 E N -0.579 119.615 120.200 -0.010 0.000 2.314 79 E HA 0.694 5.047 4.350 0.005 0.000 0.272 79 E C -0.828 175.755 176.600 -0.027 0.000 0.884 79 E CA -0.816 55.581 56.400 -0.005 0.000 0.753 79 E CB 1.585 31.292 29.700 0.012 0.000 1.213 79 E HN 0.682 nan 8.360 nan 0.000 0.432 80 L N 1.571 122.782 121.223 -0.020 0.000 2.400 80 L HA 0.521 4.864 4.340 0.005 0.000 0.264 80 L C -1.157 175.719 176.870 0.011 0.000 1.061 80 L CA -1.866 52.965 54.840 -0.015 0.000 0.799 80 L CB 1.245 43.304 42.059 -0.001 0.000 1.240 80 L HN 0.505 nan 8.230 nan 0.000 0.461 81 P HA -0.181 nan 4.420 nan 0.000 0.222 81 P C 0.869 178.186 177.300 0.027 0.000 1.142 81 P CA 1.712 64.822 63.100 0.016 0.000 0.788 81 P CB -0.450 31.259 31.700 0.014 0.000 0.767 82 N N 0.327 119.053 118.700 0.044 0.000 2.046 82 N HA 0.019 4.762 4.740 0.005 0.000 0.190 82 N C 1.776 177.312 175.510 0.043 0.000 1.085 82 N CA 2.018 55.100 53.050 0.053 0.000 0.876 82 N CB -1.271 37.267 38.487 0.085 0.000 1.052 82 N HN 0.286 nan 8.380 nan 0.000 0.432 83 G N -2.783 106.049 108.800 0.053 0.000 4.589 83 G HA2 0.223 4.185 3.960 0.005 0.000 0.218 83 G HA3 0.223 4.185 3.960 0.005 0.000 0.218 83 G C 0.029 174.966 174.900 0.061 0.000 0.678 83 G CA 0.681 45.806 45.100 0.042 0.000 0.859 83 G HN 1.007 nan 8.290 nan 0.000 0.650 84 T N 0.364 114.974 114.554 0.092 0.000 2.817 84 T HA 0.416 4.768 4.350 0.005 0.000 0.295 84 T C 0.398 175.173 174.700 0.125 0.000 0.958 84 T CA -0.282 61.903 62.100 0.141 0.000 1.157 84 T CB 1.944 70.949 68.868 0.228 0.000 0.898 84 T HN 0.387 nan 8.240 nan 0.000 0.536 85 R N 2.448 123.040 120.500 0.153 0.000 2.347 85 R HA 0.461 4.804 4.340 0.005 0.000 0.304 85 R C -0.339 176.132 176.300 0.285 0.000 1.072 85 R CA -0.400 55.806 56.100 0.177 0.000 0.980 85 R CB 0.121 30.475 30.300 0.091 0.000 0.986 85 R HN 0.712 nan 8.270 nan 0.000 0.448 86 V N 1.423 121.418 119.914 0.136 0.000 3.188 86 V HA 0.634 4.756 4.120 0.005 0.000 0.305 86 V C -2.761 173.041 176.094 -0.488 0.000 1.232 86 V CA -2.524 59.573 62.300 -0.338 0.000 1.043 86 V CB 2.050 33.492 31.823 -0.634 0.000 1.068 86 V HN 0.719 nan 8.190 nan 0.000 0.439 87 P HA 0.102 nan 4.420 nan 0.000 0.268 87 P C 0.591 177.584 177.300 -0.512 0.000 1.205 87 P CA -0.002 62.600 63.100 -0.830 0.000 0.771 87 P CB 0.807 32.018 31.700 -0.814 0.000 0.858 88 M N 3.380 122.754 119.600 -0.378 0.000 2.108 88 M HA -0.232 4.250 4.480 0.005 0.000 0.257 88 M C 2.033 178.191 176.300 -0.237 0.000 1.071 88 M CA 1.968 57.124 55.300 -0.241 0.000 1.093 88 M CB -1.360 31.138 32.600 -0.170 0.000 1.345 88 M HN 0.533 nan 8.290 nan 0.000 0.403 89 E N -1.049 119.006 120.200 -0.241 0.000 2.147 89 E HA -0.201 4.152 4.350 0.005 0.000 0.199 89 E C 1.698 178.139 176.600 -0.266 0.000 1.005 89 E CA 1.904 58.190 56.400 -0.190 0.000 0.810 89 E CB -0.134 29.477 29.700 -0.148 0.000 0.736 89 E HN 0.446 nan 8.360 nan 0.000 0.460 90 V N 0.009 119.704 119.914 -0.365 0.000 2.307 90 V HA -0.236 3.887 4.120 0.005 0.000 0.245 90 V C 2.363 178.233 176.094 -0.373 0.000 1.045 90 V CA 1.477 63.503 62.300 -0.457 0.000 1.024 90 V CB -0.247 31.108 31.823 -0.781 0.000 0.651 90 V HN 0.225 nan 8.190 nan 0.000 0.449 91 V N -0.423 119.297 119.914 -0.324 0.000 2.295 91 V HA -0.247 3.876 4.120 0.005 0.000 0.246 91 V C 2.397 178.379 176.094 -0.187 0.000 1.049 91 V CA 1.753 63.918 62.300 -0.225 0.000 1.024 91 V CB -0.603 31.118 31.823 -0.169 0.000 0.648 91 V HN 0.366 nan 8.190 nan 0.000 0.447 92 L N -0.704 120.406 121.223 -0.189 0.000 2.012 92 L HA -0.151 4.192 4.340 0.005 0.000 0.210 92 L C 2.245 178.937 176.870 -0.297 0.000 1.073 92 L CA 1.808 56.536 54.840 -0.187 0.000 0.748 92 L CB -0.998 40.988 42.059 -0.122 0.000 0.891 92 L HN 0.234 nan 8.230 nan 0.000 0.431 93 L N -1.164 119.840 121.223 -0.365 0.000 2.275 93 L HA -0.211 4.132 4.340 0.005 0.000 0.215 93 L C 2.386 179.127 176.870 -0.215 0.000 1.119 93 L CA 0.965 55.578 54.840 -0.378 0.000 0.790 93 L CB -0.399 41.459 42.059 -0.335 0.000 0.919 93 L HN 0.303 nan 8.230 nan 0.000 0.443 94 K N -0.016 120.279 120.400 -0.176 0.000 2.167 94 K HA -0.097 4.225 4.320 0.005 0.000 0.203 94 K C 2.053 178.603 176.600 -0.082 0.000 1.052 94 K CA 0.792 57.015 56.287 -0.106 0.000 0.956 94 K CB 0.121 32.561 32.500 -0.100 0.000 0.735 94 K HN 0.231 nan 8.250 nan 0.000 0.451 95 K N 0.758 121.096 120.400 -0.103 0.000 2.097 95 K HA -0.060 4.263 4.320 0.005 0.000 0.205 95 K C 1.238 177.796 176.600 -0.071 0.000 1.050 95 K CA 1.136 57.376 56.287 -0.080 0.000 0.938 95 K CB 0.135 32.585 32.500 -0.084 0.000 0.718 95 K HN 0.055 nan 8.250 nan 0.000 0.442 96 V N -0.268 119.599 119.914 -0.079 0.000 3.067 96 V HA 0.159 4.281 4.120 0.005 0.000 0.388 96 V C 0.267 176.451 176.094 0.151 0.000 1.330 96 V CA -0.636 61.667 62.300 0.005 0.000 1.501 96 V CB -0.183 31.651 31.823 0.019 0.000 1.382 96 V HN 0.035 nan 8.190 nan 0.000 0.532 97 S N 1.221 116.975 115.700 0.091 0.000 2.634 97 S HA 0.705 5.178 4.470 0.005 0.000 0.261 97 S C 0.200 174.894 174.600 0.156 0.000 1.271 97 S CA 0.650 58.904 58.200 0.091 0.000 0.985 97 S CB 0.752 63.977 63.200 0.042 0.000 0.968 97 S HN 1.212 nan 8.310 nan 0.000 0.568 98 S N -0.674 115.088 115.700 0.102 0.000 2.769 98 S HA 0.073 4.546 4.470 0.005 0.000 0.269 98 S C 0.512 175.152 174.600 0.068 0.000 0.604 98 S CA -0.309 57.948 58.200 0.095 0.000 1.254 98 S CB -1.188 62.098 63.200 0.143 0.000 1.487 98 S HN 1.221 nan 8.310 nan 0.000 0.535 99 G N 0.637 109.470 108.800 0.055 0.000 2.564 99 G HA2 -0.024 3.939 3.960 0.005 0.000 0.216 99 G HA3 -0.024 3.939 3.960 0.005 0.000 0.216 99 G C 0.292 175.214 174.900 0.036 0.000 1.124 99 G CA 0.438 45.559 45.100 0.034 0.000 0.764 99 G HN 0.678 nan 8.290 nan 0.000 0.550 100 F N 2.692 122.558 119.950 -0.140 0.000 2.571 100 F HA 0.146 4.676 4.527 0.004 0.000 0.390 100 F C 1.621 177.321 175.800 -0.167 0.000 1.043 100 F CA 0.117 57.986 58.000 -0.219 0.000 1.164 100 F CB 0.837 39.533 39.000 -0.505 0.000 1.049 100 F HN 0.082 nan 8.300 nan 0.000 0.552 101 S N 2.937 118.271 115.700 -0.610 0.000 2.634 101 S HA 0.121 4.594 4.470 0.005 0.000 0.221 101 S C 1.632 175.778 174.600 -0.757 0.000 0.952 101 S CA 0.091 57.977 58.200 -0.523 0.000 0.930 101 S CB 0.292 63.315 63.200 -0.295 0.000 0.780 101 S HN 0.835 nan 8.310 nan 0.000 0.498 102 G N 0.605 108.438 108.800 -1.613 0.000 2.712 102 G HA2 0.251 4.214 3.960 0.005 0.000 0.212 102 G HA3 0.251 4.214 3.960 0.005 0.000 0.212 102 G C 0.202 174.861 174.900 -0.402 0.000 1.142 102 G CA 0.387 44.835 45.100 -1.087 0.000 0.789 102 G HN 0.516 nan 8.290 nan 0.000 0.535 103 V N 0.873 120.616 119.914 -0.286 0.000 2.540 103 V HA 0.581 4.703 4.120 0.005 0.000 0.302 103 V C -0.257 175.813 176.094 -0.041 0.000 1.035 103 V CA -1.469 60.845 62.300 0.024 0.000 0.873 103 V CB 1.719 33.663 31.823 0.202 0.000 0.992 103 V HN 0.108 nan 8.190 nan 0.000 0.428 104 I N 5.789 126.368 120.570 0.015 0.000 2.880 104 I HA 0.134 4.307 4.170 0.005 0.000 0.296 104 I C 0.525 176.611 176.117 -0.051 0.000 1.220 104 I CA 0.782 62.071 61.300 -0.020 0.000 1.435 104 I CB 0.482 38.497 38.000 0.025 0.000 1.339 104 I HN 0.833 nan 8.210 nan 0.000 0.583 105 R N 6.206 126.677 120.500 -0.049 0.000 2.312 105 R HA 0.516 4.859 4.340 0.005 0.000 0.311 105 R C -1.381 174.900 176.300 -0.033 0.000 1.004 105 R CA -0.614 55.461 56.100 -0.043 0.000 0.902 105 R CB 0.839 31.122 30.300 -0.028 0.000 1.073 105 R HN 0.621 nan 8.270 nan 0.000 0.457 106 L N 6.400 127.600 121.223 -0.039 0.000 2.261 106 L HA 0.265 4.608 4.340 0.005 0.000 0.289 106 L C -0.075 176.811 176.870 0.026 0.000 1.059 106 L CA 0.240 55.071 54.840 -0.016 0.000 0.816 106 L CB 0.862 42.895 42.059 -0.042 0.000 1.191 106 L HN 0.901 nan 8.230 nan 0.000 0.431 107 L N 2.882 124.131 121.223 0.043 0.000 2.162 107 L HA 0.254 4.597 4.340 0.005 0.000 0.205 107 L C 0.254 177.177 176.870 0.088 0.000 1.086 107 L CA 0.511 55.392 54.840 0.070 0.000 0.778 107 L CB -0.139 41.974 42.059 0.090 0.000 0.928 107 L HN 0.675 nan 8.230 nan 0.000 0.446 108 D N -2.182 118.276 120.400 0.097 0.000 2.764 108 D HA 0.257 4.900 4.640 0.005 0.000 0.293 108 D C -2.097 174.268 176.300 0.108 0.000 1.287 108 D CA -0.420 53.603 54.000 0.038 0.000 0.768 108 D CB 1.341 42.124 40.800 -0.028 0.000 1.288 108 D HN -0.003 nan 8.370 nan 0.000 0.426 109 W N 0.989 122.108 121.300 -0.302 0.000 3.213 109 W HA 0.700 5.363 4.660 0.005 0.000 0.318 109 W C -2.097 174.189 176.519 -0.389 0.000 1.248 109 W CA -1.031 56.218 57.345 -0.160 0.000 1.187 109 W CB -0.043 29.387 29.460 -0.049 0.000 1.403 109 W HN 0.263 nan 8.180 nan 0.000 0.556 110 F N 1.338 121.387 119.950 0.164 0.000 2.599 110 F HA 0.428 4.957 4.527 0.004 0.000 0.311 110 F C -0.062 175.858 175.800 0.199 0.000 1.076 110 F CA -1.180 56.821 58.000 0.001 0.000 0.937 110 F CB 2.423 41.409 39.000 -0.024 0.000 1.282 110 F HN 0.394 nan 8.300 nan 0.000 0.460 111 E N 2.460 122.800 120.200 0.233 0.000 2.166 111 E HA 0.604 4.957 4.350 0.005 0.000 0.275 111 E C -0.990 175.562 176.600 -0.080 0.000 0.941 111 E CA -0.601 55.775 56.400 -0.041 0.000 0.784 111 E CB 1.360 31.042 29.700 -0.030 0.000 1.115 111 E HN 0.652 nan 8.360 nan 0.000 0.399 112 R N 3.517 123.908 120.500 -0.181 0.000 2.902 112 R HA 0.310 4.653 4.340 0.005 0.000 0.258 112 R C -1.866 174.365 176.300 -0.114 0.000 1.071 112 R CA -2.043 54.005 56.100 -0.086 0.000 1.024 112 R CB 0.967 31.253 30.300 -0.025 0.000 1.184 112 R HN 0.403 nan 8.270 nan 0.000 0.492 113 P HA -0.194 nan 4.420 nan 0.000 0.215 113 P C -0.163 177.121 177.300 -0.026 0.000 1.163 113 P CA 1.575 64.655 63.100 -0.034 0.000 0.894 113 P CB 0.241 31.932 31.700 -0.013 0.000 0.791 114 D N -1.861 118.532 120.400 -0.011 0.000 2.501 114 D HA 0.155 4.798 4.640 0.005 0.000 0.224 114 D C 0.278 176.604 176.300 0.044 0.000 1.202 114 D CA 0.322 54.338 54.000 0.027 0.000 0.829 114 D CB 0.491 41.313 40.800 0.037 0.000 1.023 114 D HN 0.230 nan 8.370 nan 0.000 0.499 115 S N -0.908 114.781 115.700 -0.018 0.000 2.611 115 S HA 0.613 5.086 4.470 0.005 0.000 0.268 115 S C -1.349 173.198 174.600 -0.088 0.000 1.156 115 S CA -0.884 57.343 58.200 0.045 0.000 0.817 115 S CB 1.380 64.651 63.200 0.119 0.000 1.122 115 S HN -0.088 nan 8.310 nan 0.000 0.466 116 F N 0.267 120.300 119.950 0.138 0.000 2.522 116 F HA 0.758 5.287 4.527 0.003 0.000 0.324 116 F C -0.377 175.501 175.800 0.130 0.000 1.077 116 F CA -0.738 57.361 58.000 0.166 0.000 0.944 116 F CB 2.374 41.445 39.000 0.118 0.000 1.175 116 F HN 0.517 nan 8.300 nan 0.000 0.468 117 V N 4.194 124.314 119.914 0.343 0.000 2.483 117 V HA 0.454 4.577 4.120 0.005 0.000 0.297 117 V C -0.877 175.354 176.094 0.228 0.000 1.027 117 V CA -0.670 61.698 62.300 0.113 0.000 0.855 117 V CB 1.631 33.441 31.823 -0.022 0.000 0.995 117 V HN 0.418 nan 8.190 nan 0.000 0.424 118 L N 5.796 127.073 121.223 0.090 0.000 2.322 118 L HA 0.570 4.913 4.340 0.005 0.000 0.281 118 L C -0.335 176.546 176.870 0.019 0.000 1.014 118 L CA -0.260 54.648 54.840 0.113 0.000 0.815 118 L CB 1.701 43.794 42.059 0.056 0.000 1.247 118 L HN 0.378 nan 8.230 nan 0.000 0.421 119 I N 4.886 125.474 120.570 0.029 0.000 2.307 119 I HA 0.372 4.545 4.170 0.005 0.000 0.289 119 I C -0.357 175.741 176.117 -0.032 0.000 1.021 119 I CA -0.346 60.899 61.300 -0.090 0.000 1.224 119 I CB 0.938 38.826 38.000 -0.186 0.000 1.376 119 I HN 0.282 nan 8.210 nan 0.000 0.470 120 L N 4.626 125.826 121.223 -0.038 0.000 2.319 120 L HA 0.455 4.798 4.340 0.005 0.000 0.267 120 L C 0.591 177.455 176.870 -0.010 0.000 1.011 120 L CA -0.708 54.122 54.840 -0.016 0.000 0.818 120 L CB 1.710 43.759 42.059 -0.017 0.000 1.316 120 L HN 0.626 nan 8.230 nan 0.000 0.432 121 E N 2.019 122.215 120.200 -0.006 0.000 2.415 121 E HA 0.090 4.443 4.350 0.005 0.000 0.262 121 E C -0.534 176.061 176.600 -0.007 0.000 1.038 121 E CA -0.238 56.161 56.400 -0.003 0.000 0.921 121 E CB 0.888 30.579 29.700 -0.015 0.000 0.950 121 E HN 0.533 nan 8.360 nan 0.000 0.438 122 R N 4.913 125.414 120.500 0.001 0.000 2.521 122 R HA 0.325 4.668 4.340 0.005 0.000 0.295 122 R C -2.533 173.767 176.300 -0.000 0.000 1.183 122 R CA -1.871 54.230 56.100 0.000 0.000 0.957 122 R CB 1.228 31.536 30.300 0.014 0.000 1.171 122 R HN 0.479 nan 8.270 nan 0.000 0.494 123 P HA 0.075 nan 4.420 nan 0.000 0.272 123 P C -1.401 175.900 177.300 0.002 0.000 1.223 123 P CA -0.028 63.066 63.100 -0.011 0.000 0.784 123 P CB 0.962 32.643 31.700 -0.030 0.000 0.923 124 E N 1.101 121.307 120.200 0.010 0.000 2.307 124 E HA 0.459 4.812 4.350 0.005 0.000 0.280 124 E C -2.683 173.933 176.600 0.026 0.000 0.900 124 E CA -1.805 54.607 56.400 0.020 0.000 0.790 124 E CB 0.786 30.500 29.700 0.024 0.000 1.261 124 E HN 0.272 nan 8.360 nan 0.000 0.405 125 P HA 0.309 nan 4.420 nan 0.000 0.274 125 P C -0.957 176.361 177.300 0.030 0.000 1.237 125 P CA -0.581 62.542 63.100 0.038 0.000 0.793 125 P CB 1.560 33.291 31.700 0.052 0.000 0.977 126 V N 0.712 120.642 119.914 0.027 0.000 3.114 126 V HA 0.526 4.649 4.120 0.005 0.000 0.308 126 V C -1.564 174.547 176.094 0.028 0.000 1.168 126 V CA -0.493 61.813 62.300 0.011 0.000 1.015 126 V CB 2.256 34.074 31.823 -0.009 0.000 1.050 126 V HN 0.818 nan 8.190 nan 0.000 0.433 127 Q N 2.136 121.947 119.800 0.018 0.000 2.327 127 Q HA 0.373 4.716 4.340 0.005 0.000 0.265 127 Q C -1.591 174.423 176.000 0.023 0.000 0.993 127 Q CA -0.629 55.207 55.803 0.056 0.000 0.885 127 Q CB 1.968 30.788 28.738 0.136 0.000 1.379 127 Q HN 1.027 nan 8.270 nan 0.000 0.408 128 D N 1.927 122.352 120.400 0.043 0.000 2.357 128 D HA 0.027 4.670 4.640 0.005 0.000 0.242 128 D C 0.992 177.340 176.300 0.082 0.000 1.153 128 D CA -0.513 53.503 54.000 0.026 0.000 0.918 128 D CB 0.973 41.798 40.800 0.041 0.000 1.181 128 D HN 0.544 nan 8.370 nan 0.000 0.435 129 L N 0.667 121.912 121.223 0.036 0.000 2.079 129 L HA -0.134 4.208 4.340 0.005 0.000 0.210 129 L C 1.926 178.926 176.870 0.216 0.000 1.081 129 L CA 1.096 55.989 54.840 0.087 0.000 0.752 129 L CB -0.316 41.756 42.059 0.023 0.000 0.896 129 L HN 0.574 nan 8.230 nan 0.000 0.433 130 F N 1.255 121.250 119.950 0.075 0.000 2.069 130 F HA -0.312 4.219 4.527 0.006 0.000 0.298 130 F C 2.225 178.088 175.800 0.105 0.000 1.113 130 F CA 2.128 60.181 58.000 0.087 0.000 1.214 130 F CB -0.280 38.750 39.000 0.050 0.000 0.978 130 F HN 0.167 nan 8.300 nan 0.000 0.474 131 D N -0.247 120.253 120.400 0.166 0.000 2.144 131 D HA -0.217 4.426 4.640 0.005 0.000 0.199 131 D C 2.128 178.451 176.300 0.040 0.000 0.984 131 D CA 1.370 55.406 54.000 0.060 0.000 0.834 131 D CB -0.790 40.097 40.800 0.145 0.000 0.955 131 D HN 0.379 nan 8.370 nan 0.000 0.465 132 F N 1.315 121.259 119.950 -0.011 0.000 2.095 132 F HA -0.146 4.383 4.527 0.005 0.000 0.298 132 F C 2.194 177.983 175.800 -0.018 0.000 1.104 132 F CA 1.203 59.211 58.000 0.013 0.000 1.232 132 F CB -0.134 38.907 39.000 0.068 0.000 0.987 132 F HN -0.135 nan 8.300 nan 0.000 0.475 133 I N -0.630 120.017 120.570 0.128 0.000 2.315 133 I HA -0.283 3.890 4.170 0.005 0.000 0.248 133 I C 2.204 178.219 176.117 -0.170 0.000 1.117 133 I CA 1.572 62.868 61.300 -0.007 0.000 1.404 133 I CB -0.800 37.218 38.000 0.029 0.000 1.071 133 I HN 0.125 nan 8.210 nan 0.000 0.419 134 T N 0.354 114.747 114.554 -0.268 0.000 2.720 134 T HA -0.187 4.166 4.350 0.005 0.000 0.268 134 T C 1.707 176.297 174.700 -0.183 0.000 1.037 134 T CA 1.454 63.387 62.100 -0.278 0.000 1.144 134 T CB -0.216 68.439 68.868 -0.356 0.000 0.864 134 T HN 0.447 nan 8.240 nan 0.000 0.444 135 E N 0.449 120.538 120.200 -0.184 0.000 2.158 135 E HA 0.040 4.393 4.350 0.005 0.000 0.191 135 E C 2.374 178.851 176.600 -0.205 0.000 0.982 135 E CA 0.535 56.833 56.400 -0.170 0.000 0.823 135 E CB 0.045 29.650 29.700 -0.159 0.000 0.766 135 E HN 0.358 nan 8.360 nan 0.000 0.468 136 R N 0.296 120.618 120.500 -0.296 0.000 2.290 136 R HA 0.147 4.490 4.340 0.005 0.000 0.197 136 R C 0.937 177.134 176.300 -0.172 0.000 0.913 136 R CA 0.458 56.389 56.100 -0.282 0.000 1.040 136 R CB 0.788 30.796 30.300 -0.487 0.000 0.992 136 R HN 0.122 nan 8.270 nan 0.000 0.500 137 G N 1.202 109.915 108.800 -0.145 0.000 2.645 137 G HA2 -0.300 3.663 3.960 0.005 0.000 0.239 137 G HA3 -0.300 3.663 3.960 0.005 0.000 0.239 137 G C -0.291 174.566 174.900 -0.072 0.000 1.331 137 G CA -0.437 44.606 45.100 -0.096 0.000 0.890 137 G HN 0.433 nan 8.290 nan 0.000 0.572 138 A N -0.441 122.343 122.820 -0.060 0.000 2.565 138 A HA 0.486 4.808 4.320 0.005 0.000 0.237 138 A C 0.931 178.492 177.584 -0.038 0.000 1.053 138 A CA 0.670 52.674 52.037 -0.055 0.000 0.755 138 A CB -0.238 18.720 19.000 -0.070 0.000 0.980 138 A HN 1.269 nan 8.150 nan 0.000 0.506 139 L N 2.585 123.799 121.223 -0.016 0.000 2.375 139 L HA 0.217 4.560 4.340 0.005 0.000 0.271 139 L C 0.776 177.625 176.870 -0.035 0.000 1.107 139 L CA -0.467 54.366 54.840 -0.012 0.000 0.806 139 L CB 0.657 42.728 42.059 0.020 0.000 1.146 139 L HN 0.770 nan 8.230 nan 0.000 0.447 140 Q N 1.550 121.319 119.800 -0.052 0.000 2.395 140 Q HA -0.033 4.310 4.340 0.005 0.000 0.271 140 Q C 0.764 176.745 176.000 -0.033 0.000 1.026 140 Q CA 0.012 55.796 55.803 -0.031 0.000 0.900 140 Q CB 0.926 29.664 28.738 -0.000 0.000 1.266 140 Q HN 0.551 nan 8.270 nan 0.000 0.430 141 E N 1.745 121.973 120.200 0.046 0.000 2.118 141 E HA -0.286 4.067 4.350 0.005 0.000 0.195 141 E C 1.606 178.213 176.600 0.012 0.000 0.992 141 E CA 1.260 57.765 56.400 0.174 0.000 0.804 141 E CB 0.081 29.967 29.700 0.309 0.000 0.741 141 E HN 0.664 nan 8.360 nan 0.000 0.458 142 E N 0.789 120.939 120.200 -0.083 0.000 2.077 142 E HA -0.218 4.135 4.350 0.005 0.000 0.193 142 E C 2.142 178.572 176.600 -0.284 0.000 0.989 142 E CA 0.742 57.046 56.400 -0.161 0.000 0.800 142 E CB 0.037 29.716 29.700 -0.035 0.000 0.746 142 E HN 0.119 nan 8.360 nan 0.000 0.452 143 L N 0.720 121.658 121.223 -0.475 0.000 2.072 143 L HA 0.033 4.376 4.340 0.005 0.000 0.205 143 L C 2.275 178.814 176.870 -0.552 0.000 1.079 143 L CA 2.061 56.438 54.840 -0.771 0.000 0.752 143 L CB -0.767 40.672 42.059 -1.033 0.000 0.906 143 L HN 0.157 nan 8.230 nan 0.000 0.436 144 A N -0.218 122.465 122.820 -0.227 0.000 1.940 144 A HA -0.269 4.054 4.320 0.005 0.000 0.219 144 A C 2.526 180.252 177.584 0.237 0.000 1.176 144 A CA 1.884 53.958 52.037 0.060 0.000 0.631 144 A CB -0.668 18.451 19.000 0.198 0.000 0.814 144 A HN 0.534 nan 8.150 nan 0.000 0.446 145 R N -0.443 120.086 120.500 0.048 0.000 2.073 145 R HA -0.121 4.222 4.340 0.005 0.000 0.234 145 R C 2.496 178.848 176.300 0.088 0.000 1.134 145 R CA 1.884 57.908 56.100 -0.126 0.000 0.952 145 R CB -0.434 29.484 30.300 -0.636 0.000 0.850 145 R HN 0.480 nan 8.270 nan 0.000 0.433 146 S N -0.288 115.404 115.700 -0.014 0.000 2.359 146 S HA -0.141 4.332 4.470 0.005 0.000 0.224 146 S C 1.846 176.653 174.600 0.345 0.000 1.035 146 S CA 1.345 59.598 58.200 0.088 0.000 1.018 146 S CB -0.407 62.776 63.200 -0.028 0.000 0.876 146 S HN 0.476 nan 8.310 nan 0.000 0.448 147 F N -0.151 119.852 119.950 0.089 0.000 2.102 147 F HA -0.065 4.464 4.527 0.005 0.000 0.298 147 F C 2.227 178.140 175.800 0.189 0.000 1.105 147 F CA 1.051 59.104 58.000 0.089 0.000 1.239 147 F CB -0.422 38.603 39.000 0.041 0.000 0.991 147 F HN 0.282 nan 8.300 nan 0.000 0.474 148 F N 0.490 120.635 119.950 0.325 0.000 2.171 148 F HA -0.275 4.255 4.527 0.004 0.000 0.300 148 F C 2.321 178.253 175.800 0.219 0.000 1.090 148 F CA 1.338 59.488 58.000 0.251 0.000 1.293 148 F CB -0.762 38.440 39.000 0.336 0.000 1.013 148 F HN 0.121 nan 8.300 nan 0.000 0.486 149 W N 1.250 122.619 121.300 0.116 0.000 2.358 149 W HA -0.231 4.432 4.660 0.005 0.000 0.303 149 W C 2.027 178.507 176.519 -0.066 0.000 1.208 149 W CA 2.008 59.343 57.345 -0.017 0.000 1.274 149 W CB -0.605 28.872 29.460 0.029 0.000 1.138 149 W HN 0.170 nan 8.180 nan 0.000 0.515 150 Q N -0.116 119.788 119.800 0.173 0.000 2.167 150 Q HA -0.166 4.176 4.340 0.005 0.000 0.202 150 Q C 2.151 178.092 176.000 -0.098 0.000 0.970 150 Q CA 1.683 57.514 55.803 0.047 0.000 0.855 150 Q CB -0.345 28.442 28.738 0.082 0.000 0.911 150 Q HN 0.129 nan 8.270 nan 0.000 0.438 151 V N 0.640 120.471 119.914 -0.139 0.000 2.358 151 V HA -0.232 3.891 4.120 0.005 0.000 0.246 151 V C 2.038 177.915 176.094 -0.361 0.000 1.047 151 V CA 1.183 63.353 62.300 -0.217 0.000 1.035 151 V CB -0.348 31.365 31.823 -0.184 0.000 0.658 151 V HN 0.270 nan 8.190 nan 0.000 0.452 152 L N -0.160 120.742 121.223 -0.536 0.000 2.046 152 L HA -0.121 4.221 4.340 0.005 0.000 0.208 152 L C 2.555 179.053 176.870 -0.619 0.000 1.077 152 L CA 1.712 56.135 54.840 -0.697 0.000 0.747 152 L CB -1.095 40.493 42.059 -0.784 0.000 0.896 152 L HN 0.330 nan 8.230 nan 0.000 0.432 153 E N -0.573 119.327 120.200 -0.500 0.000 2.110 153 E HA -0.175 4.178 4.350 0.005 0.000 0.193 153 E C 2.249 178.764 176.600 -0.141 0.000 0.988 153 E CA 1.308 57.500 56.400 -0.345 0.000 0.804 153 E CB -0.220 29.366 29.700 -0.189 0.000 0.745 153 E HN 0.478 nan 8.360 nan 0.000 0.458 154 A N 0.972 123.815 122.820 0.039 0.000 1.898 154 A HA -0.111 4.212 4.320 0.005 0.000 0.216 154 A C 2.599 180.221 177.584 0.063 0.000 1.181 154 A CA 1.285 53.475 52.037 0.255 0.000 0.620 154 A CB -0.568 18.512 19.000 0.133 0.000 0.819 154 A HN 0.127 nan 8.150 nan 0.000 0.442 155 V N 0.016 119.808 119.914 -0.203 0.000 2.358 155 V HA -0.240 3.883 4.120 0.005 0.000 0.246 155 V C 2.592 178.430 176.094 -0.426 0.000 1.047 155 V CA 2.096 64.207 62.300 -0.315 0.000 1.035 155 V CB -0.853 30.631 31.823 -0.564 0.000 0.658 155 V HN 0.507 nan 8.190 nan 0.000 0.452 156 R N -0.578 119.570 120.500 -0.587 0.000 2.091 156 R HA -0.220 4.123 4.340 0.005 0.000 0.238 156 R C 2.355 178.575 176.300 -0.134 0.000 1.136 156 R CA 2.003 57.856 56.100 -0.411 0.000 0.959 156 R CB -0.570 29.492 30.300 -0.396 0.000 0.856 156 R HN 0.652 nan 8.270 nan 0.000 0.437 157 H N 0.208 119.130 119.070 -0.247 0.000 2.319 157 H HA -0.135 4.424 4.556 0.005 0.000 0.299 157 H C 1.999 177.316 175.328 -0.018 0.000 1.092 157 H CA 2.026 57.940 56.048 -0.224 0.000 1.302 157 H CB -0.341 29.154 29.762 -0.446 0.000 1.373 157 H HN 0.168 nan 8.280 nan 0.000 0.497 158 C N 0.341 119.681 119.300 0.066 0.000 2.413 158 C HA -0.166 4.297 4.460 0.005 0.000 0.277 158 C C 2.610 177.691 174.990 0.152 0.000 1.228 158 C CA 1.377 60.479 59.018 0.140 0.000 1.731 158 C CB -1.175 26.788 27.740 0.372 0.000 2.042 158 C HN 0.701 nan 8.230 nan 0.000 0.468 159 H N 0.505 119.598 119.070 0.039 0.000 2.319 159 H HA -0.124 4.435 4.556 0.005 0.000 0.299 159 H C 2.139 177.473 175.328 0.011 0.000 1.092 159 H CA 1.717 57.814 56.048 0.083 0.000 1.302 159 H CB -0.813 29.081 29.762 0.220 0.000 1.373 159 H HN 0.561 nan 8.280 nan 0.000 0.497 160 N N 0.072 118.824 118.700 0.085 0.000 2.272 160 N HA -0.140 4.603 4.740 0.005 0.000 0.185 160 N C 0.558 176.022 175.510 -0.078 0.000 1.014 160 N CA 1.173 54.216 53.050 -0.013 0.000 0.870 160 N CB -0.064 38.382 38.487 -0.069 0.000 0.975 160 N HN 0.271 nan 8.380 nan 0.000 0.433 161 C N 0.230 119.445 119.300 -0.142 0.000 2.673 161 C HA 0.342 4.805 4.460 0.005 0.000 0.274 161 C C 1.349 176.294 174.990 -0.074 0.000 1.276 161 C CA 0.188 59.116 59.018 -0.149 0.000 1.701 161 C CB -0.830 26.752 27.740 -0.264 0.000 1.836 161 C HN 0.638 nan 8.230 nan 0.000 0.596 162 G N 0.858 109.635 108.800 -0.039 0.000 2.147 162 G HA2 -0.192 3.771 3.960 0.005 0.000 0.244 162 G HA3 -0.192 3.771 3.960 0.005 0.000 0.244 162 G C -0.123 174.765 174.900 -0.021 0.000 1.005 162 G CA 0.369 45.452 45.100 -0.028 0.000 0.713 162 G HN 0.418 nan 8.290 nan 0.000 0.515 163 V N 0.478 120.389 119.914 -0.005 0.000 2.495 163 V HA 0.729 4.852 4.120 0.005 0.000 0.298 163 V C -0.019 176.106 176.094 0.051 0.000 1.031 163 V CA -0.936 61.391 62.300 0.045 0.000 0.871 163 V CB 1.809 33.692 31.823 0.099 0.000 0.988 163 V HN 0.409 nan 8.190 nan 0.000 0.432 164 L N 4.069 125.310 121.223 0.031 0.000 2.305 164 L HA 0.492 4.835 4.340 0.005 0.000 0.284 164 L C 1.129 178.041 176.870 0.069 0.000 1.013 164 L CA 0.130 54.969 54.840 -0.001 0.000 0.819 164 L CB 1.105 43.111 42.059 -0.087 0.000 1.227 164 L HN 0.726 nan 8.230 nan 0.000 0.417 165 H N 4.757 123.831 119.070 0.005 0.000 2.333 165 H HA 0.006 4.565 4.556 0.005 0.000 0.302 165 H C 0.608 175.822 175.328 -0.190 0.000 1.075 165 H CA 1.886 57.817 56.048 -0.195 0.000 1.348 165 H CB 0.526 30.073 29.762 -0.358 0.000 1.393 165 H HN 0.732 nan 8.280 nan 0.000 0.509 166 R N -0.393 120.151 120.500 0.074 0.000 3.994 166 R HA -0.191 4.152 4.340 0.005 0.000 0.403 166 R C -0.493 175.835 176.300 0.047 0.000 1.126 166 R CA 1.164 57.276 56.100 0.020 0.000 1.143 166 R CB -1.557 28.685 30.300 -0.095 0.000 1.695 166 R HN 0.354 nan 8.270 nan 0.000 0.555 167 D N 0.133 120.669 120.400 0.226 0.000 3.007 167 D HA 0.249 4.892 4.640 0.005 0.000 0.363 167 D C -0.298 175.950 176.300 -0.087 0.000 1.474 167 D CA -0.277 53.756 54.000 0.056 0.000 0.767 167 D CB 0.311 41.078 40.800 -0.055 0.000 1.227 167 D HN 0.156 nan 8.370 nan 0.000 0.471 168 I N 2.216 122.666 120.570 -0.201 0.000 2.587 168 I HA 0.094 4.267 4.170 0.005 0.000 0.284 168 I C 0.523 176.405 176.117 -0.391 0.000 1.134 168 I CA 0.725 61.792 61.300 -0.388 0.000 1.410 168 I CB 0.151 38.017 38.000 -0.224 0.000 1.392 168 I HN 0.091 nan 8.210 nan 0.000 0.545 169 K N 3.216 123.358 120.400 -0.430 0.000 2.711 169 K HA 0.207 4.530 4.320 0.005 0.000 0.294 169 K C -0.284 176.192 176.600 -0.206 0.000 1.037 169 K CA -0.813 55.137 56.287 -0.561 0.000 0.858 169 K CB 0.677 32.461 32.500 -1.193 0.000 1.521 169 K HN 0.339 nan 8.250 nan 0.000 0.386 170 D N 0.827 121.227 120.400 0.000 0.000 2.149 170 D HA -0.227 4.416 4.640 0.005 0.000 0.198 170 D C 0.958 177.291 176.300 0.056 0.000 0.990 170 D CA 1.652 55.710 54.000 0.098 0.000 0.839 170 D CB -0.200 40.757 40.800 0.262 0.000 0.948 170 D HN 0.682 nan 8.370 nan 0.000 0.460 171 E N -0.259 119.939 120.200 -0.004 0.000 2.204 171 E HA -0.077 4.276 4.350 0.005 0.000 0.195 171 E C 0.758 177.277 176.600 -0.135 0.000 0.990 171 E CA 0.650 57.003 56.400 -0.078 0.000 0.821 171 E CB -0.131 29.441 29.700 -0.214 0.000 0.750 171 E HN 0.265 nan 8.360 nan 0.000 0.477 172 N N 0.399 118.998 118.700 -0.169 0.000 2.295 172 N HA 0.174 4.917 4.740 0.005 0.000 0.221 172 N C -0.620 174.786 175.510 -0.173 0.000 1.129 172 N CA 0.306 53.248 53.050 -0.181 0.000 0.836 172 N CB 0.582 38.952 38.487 -0.195 0.000 1.040 172 N HN 0.099 nan 8.380 nan 0.000 0.494 173 I N 1.053 121.538 120.570 -0.142 0.000 2.447 173 I HA 0.233 4.406 4.170 0.005 0.000 0.287 173 I C -0.903 175.125 176.117 -0.149 0.000 1.023 173 I CA -0.821 60.386 61.300 -0.155 0.000 1.083 173 I CB 1.897 39.799 38.000 -0.163 0.000 1.245 173 I HN -0.309 nan 8.210 nan 0.000 0.434 174 L N 7.303 128.432 121.223 -0.155 0.000 2.325 174 L HA 0.531 4.873 4.340 0.005 0.000 0.279 174 L C -0.231 176.511 176.870 -0.213 0.000 1.054 174 L CA -0.296 54.456 54.840 -0.147 0.000 0.804 174 L CB 1.432 43.426 42.059 -0.109 0.000 1.200 174 L HN 0.375 nan 8.230 nan 0.000 0.436 175 I N 2.673 123.115 120.570 -0.213 0.000 2.355 175 I HA 0.205 4.378 4.170 0.005 0.000 0.288 175 I C -0.360 175.666 176.117 -0.152 0.000 0.999 175 I CA -0.666 60.467 61.300 -0.278 0.000 1.163 175 I CB 1.567 39.332 38.000 -0.391 0.000 1.316 175 I HN 0.446 nan 8.210 nan 0.000 0.454 176 D N 7.335 127.655 120.400 -0.134 0.000 2.453 176 D HA 0.162 4.805 4.640 0.005 0.000 0.223 176 D C 1.102 177.381 176.300 -0.035 0.000 1.183 176 D CA -0.049 53.911 54.000 -0.067 0.000 0.933 176 D CB 0.753 41.513 40.800 -0.066 0.000 1.038 176 D HN 0.469 nan 8.370 nan 0.000 0.513 177 L N 2.863 124.085 121.223 -0.002 0.000 2.089 177 L HA -0.241 4.102 4.340 0.005 0.000 0.213 177 L C 1.973 178.899 176.870 0.092 0.000 1.079 177 L CA 1.206 56.074 54.840 0.046 0.000 0.758 177 L CB -0.387 41.726 42.059 0.090 0.000 0.891 177 L HN 0.421 nan 8.230 nan 0.000 0.433 178 N N -0.549 118.220 118.700 0.115 0.000 2.216 178 N HA -0.096 4.647 4.740 0.005 0.000 0.183 178 N C 1.709 177.330 175.510 0.185 0.000 1.017 178 N CA 0.675 53.849 53.050 0.207 0.000 0.861 178 N CB 0.103 38.662 38.487 0.120 0.000 0.986 178 N HN 0.346 nan 8.380 nan 0.000 0.428 179 R N -0.220 120.326 120.500 0.076 0.000 2.290 179 R HA 0.172 4.515 4.340 0.005 0.000 0.197 179 R C 0.826 177.136 176.300 0.017 0.000 0.913 179 R CA 0.485 56.614 56.100 0.048 0.000 1.040 179 R CB 0.614 30.924 30.300 0.016 0.000 0.992 179 R HN 0.125 nan 8.270 nan 0.000 0.500 180 G N 2.310 111.109 108.800 -0.002 0.000 2.176 180 G HA2 -0.287 3.676 3.960 0.005 0.000 0.252 180 G HA3 -0.287 3.676 3.960 0.005 0.000 0.252 180 G C -0.450 174.446 174.900 -0.007 0.000 1.024 180 G CA 0.135 45.238 45.100 0.006 0.000 0.755 180 G HN 0.400 nan 8.290 nan 0.000 0.507 181 E N -0.409 119.754 120.200 -0.062 0.000 2.179 181 E HA 0.613 4.966 4.350 0.005 0.000 0.275 181 E C 0.431 176.922 176.600 -0.182 0.000 0.945 181 E CA -0.804 55.536 56.400 -0.100 0.000 0.792 181 E CB 1.644 31.284 29.700 -0.100 0.000 1.125 181 E HN 0.265 nan 8.360 nan 0.000 0.397 182 L N 2.725 123.816 121.223 -0.220 0.000 2.343 182 L HA 0.452 4.795 4.340 0.005 0.000 0.275 182 L C 0.113 176.847 176.870 -0.227 0.000 1.056 182 L CA -0.791 53.881 54.840 -0.279 0.000 0.804 182 L CB 0.759 42.615 42.059 -0.338 0.000 1.203 182 L HN 0.302 nan 8.230 nan 0.000 0.440 183 K N 3.025 123.305 120.400 -0.199 0.000 2.397 183 K HA 0.453 4.776 4.320 0.005 0.000 0.253 183 K C -1.142 175.395 176.600 -0.105 0.000 0.932 183 K CA -0.964 55.232 56.287 -0.152 0.000 0.795 183 K CB 2.912 35.339 32.500 -0.122 0.000 1.159 183 K HN 0.257 nan 8.250 nan 0.000 0.424 184 L N 4.876 126.076 121.223 -0.038 0.000 2.305 184 L HA 0.459 4.802 4.340 0.005 0.000 0.281 184 L C -0.249 176.705 176.870 0.140 0.000 1.085 184 L CA -0.133 54.699 54.840 -0.013 0.000 0.813 184 L CB 0.320 42.393 42.059 0.023 0.000 1.157 184 L HN 0.636 nan 8.230 nan 0.000 0.436 185 I N 0.163 120.771 120.570 0.064 0.000 3.206 185 I HA 0.605 4.778 4.170 0.005 0.000 0.313 185 I C -0.740 175.451 176.117 0.123 0.000 1.103 185 I CA -1.070 60.312 61.300 0.137 0.000 0.985 185 I CB 1.744 39.741 38.000 -0.006 0.000 1.240 185 I HN 0.566 nan 8.210 nan 0.000 0.464 186 D N 1.415 121.881 120.400 0.110 0.000 3.620 186 D HA -0.226 4.417 4.640 0.005 0.000 0.237 186 D C -0.756 175.445 176.300 -0.164 0.000 1.111 186 D CA 0.662 54.658 54.000 -0.006 0.000 1.070 186 D CB -0.766 39.959 40.800 -0.124 0.000 0.891 186 D HN 0.546 nan 8.370 nan 0.000 0.412 187 F N 0.402 120.192 119.950 -0.267 0.000 2.663 187 F HA 0.369 4.899 4.527 0.004 0.000 0.299 187 F C 2.274 177.872 175.800 -0.336 0.000 1.143 187 F CA 0.234 57.977 58.000 -0.430 0.000 1.387 187 F CB 0.379 39.213 39.000 -0.276 0.000 1.019 187 F HN 0.367 nan 8.300 nan 0.000 0.523 188 G N -0.867 107.844 108.800 -0.148 0.000 2.559 188 G HA2 -0.134 3.829 3.960 0.005 0.000 0.216 188 G HA3 -0.134 3.829 3.960 0.005 0.000 0.216 188 G C 1.357 176.138 174.900 -0.199 0.000 1.126 188 G CA 0.711 45.718 45.100 -0.155 0.000 0.778 188 G HN 0.336 nan 8.290 nan 0.000 0.543 189 S N -0.330 115.215 115.700 -0.258 0.000 2.629 189 S HA 0.368 4.841 4.470 0.005 0.000 0.236 189 S C 1.344 175.792 174.600 -0.253 0.000 1.010 189 S CA -0.146 57.891 58.200 -0.272 0.000 0.981 189 S CB 0.895 63.893 63.200 -0.336 0.000 0.919 189 S HN 0.510 nan 8.310 nan 0.000 0.514 190 G N 1.378 110.036 108.800 -0.236 0.000 2.553 190 G HA2 0.707 4.670 3.960 0.005 0.000 0.278 190 G HA3 0.707 4.670 3.960 0.005 0.000 0.278 190 G C -0.346 174.510 174.900 -0.075 0.000 1.349 190 G CA 0.104 45.109 45.100 -0.159 0.000 1.037 190 G HN 0.574 nan 8.290 nan 0.000 0.508 191 A N -1.787 121.021 122.820 -0.019 0.000 2.566 191 A HA 0.571 4.894 4.320 0.005 0.000 0.290 191 A C -0.716 176.904 177.584 0.060 0.000 1.071 191 A CA -0.768 51.292 52.037 0.037 0.000 0.658 191 A CB 0.363 19.434 19.000 0.118 0.000 1.285 191 A HN 0.718 nan 8.150 nan 0.000 0.427 192 L N 0.976 122.238 121.223 0.066 0.000 2.456 192 L HA 0.216 4.559 4.340 0.005 0.000 0.272 192 L C 0.170 177.099 176.870 0.098 0.000 1.189 192 L CA -0.424 54.444 54.840 0.047 0.000 0.846 192 L CB 0.509 42.580 42.059 0.020 0.000 1.111 192 L HN 0.717 nan 8.230 nan 0.000 0.475 193 L N 4.939 126.194 121.223 0.054 0.000 2.416 193 L HA 0.259 4.602 4.340 0.005 0.000 0.272 193 L C -0.030 176.878 176.870 0.064 0.000 1.161 193 L CA 0.392 55.275 54.840 0.072 0.000 0.845 193 L CB 0.325 42.354 42.059 -0.050 0.000 1.119 193 L HN 0.647 nan 8.230 nan 0.000 0.464 194 K N 1.954 122.406 120.400 0.086 0.000 2.509 194 K HA 0.455 4.778 4.320 0.005 0.000 0.266 194 K C -0.773 175.814 176.600 -0.021 0.000 0.987 194 K CA -0.852 55.408 56.287 -0.044 0.000 0.868 194 K CB 1.414 33.792 32.500 -0.203 0.000 1.421 194 K HN 0.376 nan 8.250 nan 0.000 0.444 195 D N 1.067 121.451 120.400 -0.026 0.000 2.350 195 D HA -0.007 4.636 4.640 0.005 0.000 0.213 195 D C 0.193 176.530 176.300 0.061 0.000 1.031 195 D CA 0.637 54.659 54.000 0.037 0.000 0.861 195 D CB 0.479 41.292 40.800 0.023 0.000 0.926 195 D HN 0.722 nan 8.370 nan 0.000 0.520 196 T N -1.909 112.594 114.554 -0.085 0.000 2.897 196 T HA 0.366 4.719 4.350 0.005 0.000 0.278 196 T C 0.512 174.968 174.700 -0.407 0.000 0.981 196 T CA -0.810 61.212 62.100 -0.130 0.000 0.973 196 T CB 2.098 70.866 68.868 -0.167 0.000 1.092 196 T HN -0.197 nan 8.240 nan 0.000 0.543 197 V N 1.078 120.709 119.914 -0.471 0.000 2.740 197 V HA 0.251 4.374 4.120 0.005 0.000 0.303 197 V C -1.146 174.589 176.094 -0.598 0.000 1.054 197 V CA -0.374 61.493 62.300 -0.722 0.000 1.106 197 V CB -0.291 31.290 31.823 -0.403 0.000 0.957 197 V HN 0.756 nan 8.190 nan 0.000 0.486 198 Y N 3.768 123.694 120.300 -0.623 0.000 2.330 198 Y HA 0.399 4.951 4.550 0.004 0.000 0.336 198 Y C 1.287 176.942 175.900 -0.409 0.000 1.036 198 Y CA 0.095 57.830 58.100 -0.609 0.000 1.125 198 Y CB 1.924 39.691 38.460 -1.156 0.000 1.194 198 Y HN 0.754 nan 8.280 nan 0.000 0.469 199 T N -2.945 111.621 114.554 0.019 0.000 3.040 199 T HA 0.116 4.469 4.350 0.005 0.000 0.266 199 T C -0.322 174.606 174.700 0.380 0.000 1.005 199 T CA -0.375 61.853 62.100 0.213 0.000 0.906 199 T CB -0.128 68.820 68.868 0.134 0.000 1.082 199 T HN 0.612 nan 8.240 nan 0.000 0.531 200 D N 0.485 121.053 120.400 0.282 0.000 2.342 200 D HA 0.550 5.193 4.640 0.005 0.000 0.243 200 D C -1.219 175.169 176.300 0.146 0.000 1.019 200 D CA -0.923 53.227 54.000 0.250 0.000 0.864 200 D CB 2.301 43.196 40.800 0.158 0.000 1.315 200 D HN 0.221 nan 8.370 nan 0.000 0.468 201 F N 0.565 120.346 119.950 -0.283 0.000 2.639 201 F HA 0.262 4.792 4.527 0.004 0.000 0.320 201 F C -1.618 173.962 175.800 -0.367 0.000 1.128 201 F CA -0.625 57.020 58.000 -0.592 0.000 1.037 201 F CB 2.258 40.255 39.000 -1.672 0.000 1.288 201 F HN 0.310 nan 8.300 nan 0.000 0.463 202 D N 3.326 123.094 120.400 -1.054 0.000 2.692 202 D HA 0.295 4.938 4.640 0.005 0.000 0.290 202 D C 0.516 176.255 176.300 -0.935 0.000 1.455 202 D CA 0.406 53.952 54.000 -0.756 0.000 0.796 202 D CB 0.459 41.045 40.800 -0.356 0.000 1.131 202 D HN 0.716 nan 8.370 nan 0.000 0.467 203 G N -0.958 106.742 108.800 -1.832 0.000 2.531 203 G HA2 0.330 4.293 3.960 0.005 0.000 0.253 203 G HA3 0.330 4.293 3.960 0.005 0.000 0.253 203 G C -0.092 174.546 174.900 -0.437 0.000 1.439 203 G CA -0.324 44.195 45.100 -0.969 0.000 1.056 203 G HN 0.162 nan 8.290 nan 0.000 0.555 204 T N 0.347 114.887 114.554 -0.024 0.000 2.728 204 T HA 0.245 4.598 4.350 0.005 0.000 0.296 204 T C 1.449 176.365 174.700 0.360 0.000 0.940 204 T CA -0.364 61.820 62.100 0.139 0.000 1.013 204 T CB 1.753 70.675 68.868 0.089 0.000 0.912 204 T HN 0.509 nan 8.240 nan 0.000 0.484 205 R N 2.520 123.219 120.500 0.332 0.000 2.113 205 R HA -0.144 4.199 4.340 0.005 0.000 0.244 205 R C 2.212 178.681 176.300 0.281 0.000 1.142 205 R CA 2.074 58.379 56.100 0.342 0.000 0.953 205 R CB -0.605 29.862 30.300 0.278 0.000 0.860 205 R HN 0.652 nan 8.270 nan 0.000 0.438 206 V N -2.214 117.859 119.914 0.266 0.000 3.026 206 V HA -0.150 3.972 4.120 0.005 0.000 0.265 206 V C 1.100 177.321 176.094 0.212 0.000 1.121 206 V CA 1.357 63.785 62.300 0.214 0.000 1.142 206 V CB -0.789 31.118 31.823 0.140 0.000 0.730 206 V HN 0.274 nan 8.190 nan 0.000 0.503 207 Y N 1.364 121.794 120.300 0.216 0.000 2.467 207 Y HA 0.372 4.925 4.550 0.004 0.000 0.250 207 Y C 1.715 177.784 175.900 0.281 0.000 1.155 207 Y CA 0.031 58.282 58.100 0.251 0.000 1.249 207 Y CB 0.181 38.743 38.460 0.171 0.000 1.146 207 Y HN 0.418 nan 8.280 nan 0.000 0.524 208 S N 2.098 117.940 115.700 0.238 0.000 2.584 208 S HA 0.371 4.844 4.470 0.005 0.000 0.273 208 S C -2.591 171.812 174.600 -0.328 0.000 1.311 208 S CA -1.497 56.595 58.200 -0.180 0.000 1.034 208 S CB 1.364 64.248 63.200 -0.526 0.000 0.939 208 S HN -0.031 nan 8.310 nan 0.000 0.513 209 P HA 0.283 nan 4.420 nan 0.000 0.274 209 P C -2.252 174.583 177.300 -0.776 0.000 1.246 209 P CA -1.543 60.804 63.100 -1.255 0.000 0.795 209 P CB 0.046 31.275 31.700 -0.785 0.000 1.006 210 P HA -0.197 nan 4.420 nan 0.000 0.215 210 P C 1.649 178.754 177.300 -0.325 0.000 1.153 210 P CA 1.723 64.516 63.100 -0.511 0.000 0.853 210 P CB -0.222 31.199 31.700 -0.466 0.000 0.788 211 E N -0.543 119.533 120.200 -0.206 0.000 2.118 211 E HA -0.230 4.123 4.350 0.005 0.000 0.195 211 E C 2.087 178.723 176.600 0.060 0.000 0.992 211 E CA 1.201 57.611 56.400 0.017 0.000 0.804 211 E CB -1.607 28.197 29.700 0.173 0.000 0.741 211 E HN 0.476 nan 8.360 nan 0.000 0.458 212 W N 1.822 123.032 121.300 -0.150 0.000 2.409 212 W HA -0.099 4.563 4.660 0.003 0.000 0.299 212 W C 1.763 178.250 176.519 -0.054 0.000 1.203 212 W CA 0.544 57.826 57.345 -0.105 0.000 1.298 212 W CB 0.007 29.213 29.460 -0.423 0.000 1.127 212 W HN -0.073 nan 8.180 nan 0.000 0.528 213 I N 1.640 122.033 120.570 -0.295 0.000 2.179 213 I HA -0.271 3.902 4.170 0.005 0.000 0.242 213 I C 2.494 178.378 176.117 -0.389 0.000 1.088 213 I CA 1.639 62.736 61.300 -0.337 0.000 1.357 213 I CB -1.261 36.609 38.000 -0.217 0.000 1.051 213 I HN 0.075 nan 8.210 nan 0.000 0.409 214 R N -0.570 119.645 120.500 -0.475 0.000 2.080 214 R HA -0.088 4.255 4.340 0.005 0.000 0.222 214 R C 1.606 177.479 176.300 -0.711 0.000 1.107 214 R CA 1.178 56.861 56.100 -0.695 0.000 0.980 214 R CB -0.111 29.542 30.300 -1.078 0.000 0.879 214 R HN 0.342 nan 8.270 nan 0.000 0.439 215 Y N -1.579 118.637 120.300 -0.141 0.000 2.500 215 Y HA 0.278 4.830 4.550 0.004 0.000 0.246 215 Y C -0.131 175.736 175.900 -0.055 0.000 1.146 215 Y CA -0.609 57.427 58.100 -0.106 0.000 1.230 215 Y CB -0.183 38.257 38.460 -0.033 0.000 1.214 215 Y HN 0.107 nan 8.280 nan 0.000 0.526 216 H N 0.399 119.313 119.070 -0.259 0.000 2.791 216 H HA -0.162 4.396 4.556 0.004 0.000 0.302 216 H C -0.268 175.181 175.328 0.203 0.000 1.198 216 H CA 0.373 56.181 56.048 -0.400 0.000 1.145 216 H CB -0.764 28.733 29.762 -0.442 0.000 1.385 216 H HN 0.368 nan 8.280 nan 0.000 0.409 217 R N 0.445 121.198 120.500 0.422 0.000 2.651 217 R HA 0.527 4.870 4.340 0.005 0.000 0.278 217 R C -1.224 175.329 176.300 0.422 0.000 1.010 217 R CA -0.753 55.547 56.100 0.333 0.000 0.896 217 R CB 2.239 32.663 30.300 0.206 0.000 1.211 217 R HN 0.229 nan 8.270 nan 0.000 0.456 218 Y N -1.742 118.672 120.300 0.189 0.000 2.662 218 Y HA 0.470 5.023 4.550 0.004 0.000 0.334 218 Y C -1.576 174.383 175.900 0.099 0.000 1.185 218 Y CA -1.300 56.898 58.100 0.164 0.000 1.074 218 Y CB 0.961 39.481 38.460 0.101 0.000 1.330 218 Y HN 0.520 nan 8.280 nan 0.000 0.458 219 H N 0.717 119.970 119.070 0.304 0.000 2.499 219 H HA 0.523 5.083 4.556 0.005 0.000 0.340 219 H C 0.985 176.527 175.328 0.357 0.000 1.148 219 H CA 0.164 56.376 56.048 0.274 0.000 1.215 219 H CB 2.133 31.987 29.762 0.153 0.000 1.529 219 H HN 1.027 nan 8.280 nan 0.000 0.510 220 G N 1.602 110.675 108.800 0.455 0.000 2.628 220 G HA2 -0.311 3.651 3.960 0.005 0.000 0.217 220 G HA3 -0.311 3.651 3.960 0.005 0.000 0.217 220 G C 1.457 176.495 174.900 0.231 0.000 1.240 220 G CA 0.881 46.138 45.100 0.262 0.000 0.792 220 G HN 0.579 nan 8.290 nan 0.000 0.593 221 R N 0.623 121.246 120.500 0.205 0.000 2.070 221 R HA -0.076 4.267 4.340 0.005 0.000 0.233 221 R C 3.147 179.498 176.300 0.085 0.000 1.137 221 R CA 1.808 57.994 56.100 0.143 0.000 0.945 221 R CB -0.635 29.652 30.300 -0.021 0.000 0.845 221 R HN 0.546 nan 8.270 nan 0.000 0.430 222 S N 0.886 116.650 115.700 0.108 0.000 2.399 222 S HA -0.067 4.406 4.470 0.005 0.000 0.231 222 S C 2.235 176.941 174.600 0.177 0.000 1.022 222 S CA 0.920 59.188 58.200 0.114 0.000 0.983 222 S CB -0.146 63.127 63.200 0.122 0.000 0.803 222 S HN 0.384 nan 8.310 nan 0.000 0.480 223 A N 2.051 124.987 122.820 0.193 0.000 1.930 223 A HA 0.399 4.722 4.320 0.005 0.000 0.217 223 A C 2.529 180.215 177.584 0.170 0.000 1.175 223 A CA 1.478 53.589 52.037 0.122 0.000 0.627 223 A CB -1.404 17.601 19.000 0.007 0.000 0.815 223 A HN 0.808 nan 8.150 nan 0.000 0.443 224 A N -0.439 122.501 122.820 0.201 0.000 1.902 224 A HA -0.023 4.300 4.320 0.005 0.000 0.217 224 A C 2.190 179.925 177.584 0.252 0.000 1.181 224 A CA 1.793 53.976 52.037 0.243 0.000 0.623 224 A CB -0.943 18.278 19.000 0.368 0.000 0.818 224 A HN 0.393 nan 8.150 nan 0.000 0.443 225 V N -1.008 119.043 119.914 0.228 0.000 2.407 225 V HA -0.250 3.873 4.120 0.005 0.000 0.248 225 V C 2.241 178.462 176.094 0.211 0.000 1.055 225 V CA 1.729 64.146 62.300 0.195 0.000 1.049 225 V CB -0.890 30.975 31.823 0.071 0.000 0.662 225 V HN 0.870 nan 8.190 nan 0.000 0.455 226 W N 1.644 122.988 121.300 0.073 0.000 2.379 226 W HA -0.219 4.445 4.660 0.006 0.000 0.307 226 W C 2.743 179.319 176.519 0.096 0.000 1.200 226 W CA 2.307 59.695 57.345 0.071 0.000 1.297 226 W CB -0.575 28.914 29.460 0.050 0.000 1.140 226 W HN 0.499 nan 8.180 nan 0.000 0.507 227 S N 0.917 116.847 115.700 0.383 0.000 2.399 227 S HA -0.233 4.240 4.470 0.005 0.000 0.231 227 S C 2.084 176.830 174.600 0.244 0.000 1.022 227 S CA 1.504 59.916 58.200 0.352 0.000 0.983 227 S CB -1.064 62.344 63.200 0.348 0.000 0.803 227 S HN 0.349 nan 8.310 nan 0.000 0.480 228 L N 1.258 122.606 121.223 0.209 0.000 2.141 228 L HA 0.074 4.417 4.340 0.005 0.000 0.209 228 L C 2.964 179.966 176.870 0.219 0.000 1.094 228 L CA 1.027 56.034 54.840 0.279 0.000 0.763 228 L CB -1.035 41.192 42.059 0.280 0.000 0.908 228 L HN 0.536 nan 8.230 nan 0.000 0.437 229 G N 0.151 108.957 108.800 0.011 0.000 2.408 229 G HA2 -0.182 3.781 3.960 0.005 0.000 0.217 229 G HA3 -0.182 3.781 3.960 0.005 0.000 0.217 229 G C 1.522 176.268 174.900 -0.257 0.000 1.150 229 G CA 0.251 45.245 45.100 -0.176 0.000 0.776 229 G HN 0.123 nan 8.290 nan 0.000 0.542 230 I N 0.565 120.953 120.570 -0.303 0.000 2.226 230 I HA -0.079 4.094 4.170 0.005 0.000 0.245 230 I C 2.638 178.668 176.117 -0.145 0.000 1.100 230 I CA 0.755 61.835 61.300 -0.368 0.000 1.374 230 I CB -1.042 36.652 38.000 -0.510 0.000 1.057 230 I HN 0.160 nan 8.210 nan 0.000 0.413 231 L N 0.653 121.926 121.223 0.084 0.000 2.017 231 L HA -0.177 4.166 4.340 0.005 0.000 0.208 231 L C 2.390 179.307 176.870 0.079 0.000 1.073 231 L CA 1.683 56.655 54.840 0.220 0.000 0.745 231 L CB -0.709 41.545 42.059 0.325 0.000 0.894 231 L HN 0.122 nan 8.230 nan 0.000 0.432 232 L N -1.737 119.436 121.223 -0.084 0.000 2.046 232 L HA -0.267 4.075 4.340 0.005 0.000 0.208 232 L C 2.547 179.280 176.870 -0.229 0.000 1.077 232 L CA 1.724 56.347 54.840 -0.362 0.000 0.747 232 L CB -0.435 41.116 42.059 -0.846 0.000 0.896 232 L HN 0.452 nan 8.230 nan 0.000 0.432 233 Y N 0.867 120.997 120.300 -0.283 0.000 2.181 233 Y HA -0.346 4.207 4.550 0.005 0.000 0.288 233 Y C 2.270 178.059 175.900 -0.185 0.000 1.146 233 Y CA 2.143 60.086 58.100 -0.262 0.000 1.164 233 Y CB -0.289 37.930 38.460 -0.401 0.000 0.982 233 Y HN 0.358 nan 8.280 nan 0.000 0.515 234 D N -0.259 120.168 120.400 0.044 0.000 2.104 234 D HA -0.252 4.391 4.640 0.005 0.000 0.194 234 D C 2.124 178.418 176.300 -0.010 0.000 0.994 234 D CA 2.131 56.161 54.000 0.051 0.000 0.830 234 D CB -0.246 40.630 40.800 0.127 0.000 0.959 234 D HN 0.444 nan 8.370 nan 0.000 0.452 235 M N -0.329 119.272 119.600 0.002 0.000 2.086 235 M HA -0.127 4.356 4.480 0.005 0.000 0.261 235 M C 2.254 178.527 176.300 -0.046 0.000 1.067 235 M CA 1.458 56.776 55.300 0.030 0.000 1.116 235 M CB -0.167 32.483 32.600 0.082 0.000 1.348 235 M HN 0.138 nan 8.290 nan 0.000 0.407 236 V N -4.421 115.406 119.914 -0.145 0.000 3.406 236 V HA -0.034 4.089 4.120 0.005 0.000 0.263 236 V C 1.495 177.454 176.094 -0.224 0.000 1.172 236 V CA 0.688 62.888 62.300 -0.166 0.000 1.140 236 V CB -0.695 31.006 31.823 -0.203 0.000 0.784 236 V HN 0.520 nan 8.190 nan 0.000 0.467 237 C N 0.583 119.682 119.300 -0.335 0.000 3.188 237 C HA 0.693 5.155 4.460 0.005 0.000 0.315 237 C C 2.121 177.010 174.990 -0.168 0.000 1.285 237 C CA 0.413 59.227 59.018 -0.341 0.000 1.729 237 C CB -0.145 27.142 27.740 -0.756 0.000 2.257 237 C HN 0.916 nan 8.230 nan 0.000 0.645 238 G N 1.061 109.791 108.800 -0.117 0.000 2.175 238 G HA2 -0.149 3.814 3.960 0.005 0.000 0.244 238 G HA3 -0.149 3.814 3.960 0.005 0.000 0.244 238 G C -0.434 174.453 174.900 -0.022 0.000 0.982 238 G CA 0.656 45.722 45.100 -0.057 0.000 0.641 238 G HN 0.499 nan 8.290 nan 0.000 0.527 239 D N -0.816 119.590 120.400 0.011 0.000 2.653 239 D HA 0.436 5.079 4.640 0.005 0.000 0.258 239 D C 0.519 176.899 176.300 0.134 0.000 1.252 239 D CA -0.162 53.879 54.000 0.069 0.000 0.777 239 D CB 1.015 41.852 40.800 0.063 0.000 1.339 239 D HN 0.720 nan 8.370 nan 0.000 0.422 240 I N -0.511 120.098 120.570 0.064 0.000 2.779 240 I HA 0.380 4.553 4.170 0.005 0.000 0.285 240 I C -1.467 174.500 176.117 -0.249 0.000 1.134 240 I CA -1.185 60.064 61.300 -0.084 0.000 1.398 240 I CB 0.932 38.829 38.000 -0.172 0.000 1.404 240 I HN 0.192 nan 8.210 nan 0.000 0.587 241 P HA 0.037 nan 4.420 nan 0.000 0.221 241 P C -0.116 176.679 177.300 -0.841 0.000 1.155 241 P CA 1.131 63.439 63.100 -1.319 0.000 0.812 241 P CB 0.127 30.412 31.700 -2.359 0.000 0.801 242 F N -0.438 119.349 119.950 -0.272 0.000 2.532 242 F HA 0.403 4.933 4.527 0.005 0.000 0.321 242 F C 1.424 177.152 175.800 -0.120 0.000 1.089 242 F CA -0.931 56.982 58.000 -0.144 0.000 0.926 242 F CB 1.373 40.330 39.000 -0.072 0.000 1.168 242 F HN -0.320 nan 8.300 nan 0.000 0.459 243 E N 0.378 120.617 120.200 0.064 0.000 2.288 243 E HA 0.082 4.435 4.350 0.005 0.000 0.200 243 E C -0.206 176.252 176.600 -0.237 0.000 0.880 243 E CA 0.534 56.842 56.400 -0.153 0.000 0.971 243 E CB 0.095 29.588 29.700 -0.345 0.000 0.954 243 E HN 0.660 nan 8.360 nan 0.000 0.489 244 H N 0.727 119.841 119.070 0.073 0.000 2.502 244 H HA 0.153 4.712 4.556 0.004 0.000 0.338 244 H C 0.463 175.794 175.328 0.005 0.000 1.155 244 H CA -0.532 55.537 56.048 0.036 0.000 1.237 244 H CB 1.155 30.926 29.762 0.014 0.000 1.534 244 H HN -0.173 nan 8.280 nan 0.000 0.523 245 D N 1.621 122.096 120.400 0.123 0.000 2.149 245 D HA -0.172 4.471 4.640 0.005 0.000 0.194 245 D C 1.441 177.717 176.300 -0.040 0.000 1.001 245 D CA 1.484 55.496 54.000 0.020 0.000 0.849 245 D CB -0.018 40.783 40.800 0.001 0.000 0.939 245 D HN 0.638 nan 8.370 nan 0.000 0.449 246 E N 0.754 120.945 120.200 -0.015 0.000 2.110 246 E HA -0.146 4.207 4.350 0.005 0.000 0.193 246 E C 1.985 178.526 176.600 -0.098 0.000 0.988 246 E CA 0.893 57.257 56.400 -0.060 0.000 0.804 246 E CB -0.203 29.469 29.700 -0.047 0.000 0.745 246 E HN 0.468 nan 8.360 nan 0.000 0.458 247 E N 0.277 120.433 120.200 -0.074 0.000 2.107 247 E HA -0.100 4.253 4.350 0.005 0.000 0.191 247 E C 2.106 178.348 176.600 -0.597 0.000 0.982 247 E CA 0.744 57.035 56.400 -0.182 0.000 0.809 247 E CB -0.127 29.593 29.700 0.033 0.000 0.756 247 E HN 0.279 nan 8.360 nan 0.000 0.459 248 I N 1.744 122.033 120.570 -0.468 0.000 2.179 248 I HA -0.257 3.916 4.170 0.005 0.000 0.242 248 I C 2.692 178.580 176.117 -0.382 0.000 1.088 248 I CA 1.128 62.118 61.300 -0.517 0.000 1.357 248 I CB -0.475 37.436 38.000 -0.148 0.000 1.051 248 I HN 0.193 nan 8.210 nan 0.000 0.409 249 I N -0.882 119.524 120.570 -0.274 0.000 2.439 249 I HA -0.197 3.975 4.170 0.005 0.000 0.251 249 I C 2.681 178.699 176.117 -0.166 0.000 1.139 249 I CA 1.289 62.458 61.300 -0.218 0.000 1.438 249 I CB -0.523 37.362 38.000 -0.192 0.000 1.085 249 I HN 0.107 nan 8.210 nan 0.000 0.427 250 R N 1.782 122.172 120.500 -0.183 0.000 2.115 250 R HA 0.013 4.356 4.340 0.005 0.000 0.226 250 R C 1.803 178.048 176.300 -0.092 0.000 1.100 250 R CA 1.198 57.229 56.100 -0.115 0.000 0.980 250 R CB -0.359 29.882 30.300 -0.097 0.000 0.875 250 R HN 0.587 nan 8.270 nan 0.000 0.445 251 G N 0.964 109.630 108.800 -0.224 0.000 2.233 251 G HA2 -0.360 3.603 3.960 0.005 0.000 0.270 251 G HA3 -0.360 3.603 3.960 0.005 0.000 0.270 251 G C -0.195 174.783 174.900 0.129 0.000 1.011 251 G CA 0.835 45.895 45.100 -0.067 0.000 0.762 251 G HN 0.472 nan 8.290 nan 0.000 0.511 252 Q N 0.186 120.049 119.800 0.106 0.000 2.307 252 Q HA 0.521 4.864 4.340 0.005 0.000 0.259 252 Q C 0.122 176.273 176.000 0.251 0.000 0.998 252 Q CA -0.364 55.536 55.803 0.162 0.000 0.923 252 Q CB 1.217 30.023 28.738 0.113 0.000 1.196 252 Q HN 0.303 nan 8.270 nan 0.000 0.416 253 V N 6.358 126.367 119.914 0.157 0.000 2.432 253 V HA 0.377 4.500 4.120 0.005 0.000 0.275 253 V C -0.476 175.628 176.094 0.015 0.000 1.043 253 V CA -0.561 61.722 62.300 -0.029 0.000 0.925 253 V CB 0.338 32.066 31.823 -0.158 0.000 0.985 253 V HN 0.747 nan 8.190 nan 0.000 0.466 254 F N 5.995 125.824 119.950 -0.202 0.000 2.467 254 F HA 0.684 5.214 4.527 0.005 0.000 0.336 254 F C -0.834 174.883 175.800 -0.137 0.000 1.123 254 F CA -1.112 56.849 58.000 -0.066 0.000 0.964 254 F CB 1.170 40.164 39.000 -0.011 0.000 1.136 254 F HN 0.354 nan 8.300 nan 0.000 0.447 255 F N 6.274 125.820 119.950 -0.672 0.000 2.404 255 F HA 0.362 4.892 4.527 0.005 0.000 0.358 255 F C 1.378 176.733 175.800 -0.740 0.000 1.120 255 F CA -0.439 57.277 58.000 -0.474 0.000 1.144 255 F CB 1.237 40.032 39.000 -0.340 0.000 1.133 255 F HN 0.564 nan 8.300 nan 0.000 0.495 256 R N 0.878 121.292 120.500 -0.143 0.000 2.297 256 R HA 0.199 4.542 4.340 0.005 0.000 0.197 256 R C -0.185 176.121 176.300 0.010 0.000 0.943 256 R CA 0.286 56.429 56.100 0.071 0.000 1.038 256 R CB 0.191 30.647 30.300 0.260 0.000 0.957 256 R HN 0.467 nan 8.270 nan 0.000 0.484 257 Q N 0.877 120.654 119.800 -0.040 0.000 2.458 257 Q HA 0.300 4.643 4.340 0.005 0.000 0.282 257 Q C -1.006 174.954 176.000 -0.067 0.000 1.106 257 Q CA -1.077 54.696 55.803 -0.049 0.000 0.814 257 Q CB 1.892 30.584 28.738 -0.077 0.000 1.425 257 Q HN -0.015 nan 8.270 nan 0.000 0.437 258 R N 1.338 121.794 120.500 -0.072 0.000 2.351 258 R HA 0.317 4.660 4.340 0.005 0.000 0.318 258 R C -1.303 174.918 176.300 -0.132 0.000 1.055 258 R CA 0.119 56.162 56.100 -0.095 0.000 0.968 258 R CB -0.404 29.856 30.300 -0.066 0.000 0.974 258 R HN 0.352 nan 8.270 nan 0.000 0.439 259 V N 3.924 123.707 119.914 -0.218 0.000 2.709 259 V HA 0.218 4.341 4.120 0.005 0.000 0.308 259 V C 0.424 176.336 176.094 -0.303 0.000 1.062 259 V CA -0.832 61.291 62.300 -0.294 0.000 0.901 259 V CB 2.043 33.569 31.823 -0.495 0.000 1.003 259 V HN 0.977 nan 8.190 nan 0.000 0.425 263 C N 2.065 121.183 119.300 -0.303 0.000 2.446 263 C HA -0.044 4.419 4.460 0.005 0.000 0.277 263 C C 2.564 177.221 174.990 -0.555 0.000 1.275 263 C CA 1.431 59.890 59.018 -0.932 0.000 1.727 263 C CB -0.569 26.438 27.740 -1.222 0.000 2.010 263 C HN 0.381 nan 8.230 nan 0.000 0.486 264 Q N -0.787 118.737 119.800 -0.460 0.000 2.096 264 Q HA -0.236 4.107 4.340 0.005 0.000 0.204 264 Q C 2.245 178.181 176.000 -0.107 0.000 0.982 264 Q CA 1.947 57.476 55.803 -0.456 0.000 0.850 264 Q CB -0.567 27.786 28.738 -0.642 0.000 0.901 264 Q HN 0.825 nan 8.270 nan 0.000 0.422 265 H N 0.669 119.679 119.070 -0.101 0.000 2.321 265 H HA -0.149 4.410 4.556 0.005 0.000 0.300 265 H C 2.147 177.524 175.328 0.082 0.000 1.087 265 H CA 1.440 57.511 56.048 0.039 0.000 1.319 265 H CB -0.000 29.837 29.762 0.126 0.000 1.379 265 H HN 0.209 nan 8.280 nan 0.000 0.501 266 L N 1.249 122.437 121.223 -0.058 0.000 2.042 266 L HA -0.139 4.204 4.340 0.005 0.000 0.210 266 L C 2.552 179.342 176.870 -0.132 0.000 1.076 266 L CA 1.357 56.071 54.840 -0.211 0.000 0.749 266 L CB -0.853 40.894 42.059 -0.520 0.000 0.893 266 L HN 0.309 nan 8.230 nan 0.000 0.432 267 I N -0.819 119.647 120.570 -0.174 0.000 2.179 267 I HA -0.307 3.866 4.170 0.005 0.000 0.242 267 I C 2.619 178.704 176.117 -0.053 0.000 1.088 267 I CA 1.310 62.540 61.300 -0.117 0.000 1.357 267 I CB -0.370 37.635 38.000 0.009 0.000 1.051 267 I HN 0.237 nan 8.210 nan 0.000 0.409 268 R N -0.452 120.053 120.500 0.007 0.000 2.120 268 R HA -0.220 4.123 4.340 0.005 0.000 0.234 268 R C 2.114 178.460 176.300 0.078 0.000 1.123 268 R CA 1.415 57.533 56.100 0.030 0.000 0.975 268 R CB -0.366 29.964 30.300 0.050 0.000 0.866 268 R HN 0.463 nan 8.270 nan 0.000 0.446 269 W N 0.893 122.075 121.300 -0.197 0.000 2.379 269 W HA -0.150 4.513 4.660 0.005 0.000 0.307 269 W C 1.926 178.421 176.519 -0.040 0.000 1.200 269 W CA 0.122 57.385 57.345 -0.138 0.000 1.297 269 W CB -0.875 28.464 29.460 -0.201 0.000 1.140 269 W HN -0.006 nan 8.180 nan 0.000 0.507 270 C N 0.256 119.572 119.300 0.027 0.000 2.422 270 C HA -0.118 4.344 4.460 0.005 0.000 0.279 270 C C 2.349 177.314 174.990 -0.041 0.000 1.305 270 C CA 0.673 59.653 59.018 -0.063 0.000 1.757 270 C CB -1.500 26.199 27.740 -0.068 0.000 1.962 270 C HN 0.109 nan 8.230 nan 0.000 0.499 271 L N 0.957 122.110 121.223 -0.116 0.000 2.737 271 L HA 0.254 4.597 4.340 0.005 0.000 0.236 271 L C 1.110 178.089 176.870 0.180 0.000 1.219 271 L CA -0.464 54.206 54.840 -0.283 0.000 1.021 271 L CB -0.729 41.027 42.059 -0.506 0.000 1.291 271 L HN 0.163 nan 8.230 nan 0.000 0.470 272 A N -0.064 122.919 122.820 0.272 0.000 2.511 272 A HA 0.100 4.423 4.320 0.005 0.000 0.242 272 A C 1.135 178.944 177.584 0.376 0.000 1.069 272 A CA -0.316 51.902 52.037 0.301 0.000 0.763 272 A CB 0.484 19.663 19.000 0.298 0.000 1.001 272 A HN 0.220 nan 8.150 nan 0.000 0.498 273 L N 1.761 123.157 121.223 0.289 0.000 2.012 273 L HA -0.076 4.267 4.340 0.005 0.000 0.210 273 L C 1.859 178.818 176.870 0.147 0.000 1.073 273 L CA 1.808 56.775 54.840 0.211 0.000 0.748 273 L CB -0.665 41.473 42.059 0.131 0.000 0.891 273 L HN 0.798 nan 8.230 nan 0.000 0.431 274 R N -0.214 120.375 120.500 0.149 0.000 2.267 274 R HA 0.094 4.437 4.340 0.005 0.000 0.319 274 R C -1.601 174.782 176.300 0.139 0.000 1.067 274 R CA -1.340 54.834 56.100 0.123 0.000 0.936 274 R CB 0.978 31.343 30.300 0.108 0.000 1.006 274 R HN -0.017 nan 8.270 nan 0.000 0.452 275 P HA -0.221 nan 4.420 nan 0.000 0.216 275 P C 0.940 178.299 177.300 0.098 0.000 1.154 275 P CA 1.745 64.917 63.100 0.120 0.000 0.865 275 P CB 0.189 31.957 31.700 0.114 0.000 0.789 276 S N -1.910 113.837 115.700 0.078 0.000 2.507 276 S HA -0.108 4.365 4.470 0.005 0.000 0.235 276 S C 1.434 176.102 174.600 0.114 0.000 0.988 276 S CA 1.083 59.323 58.200 0.067 0.000 0.944 276 S CB -0.945 62.281 63.200 0.044 0.000 0.762 276 S HN 0.072 nan 8.310 nan 0.000 0.526 277 D N 1.445 121.937 120.400 0.153 0.000 2.348 277 D HA 0.144 4.787 4.640 0.005 0.000 0.211 277 D C 0.640 177.131 176.300 0.319 0.000 0.998 277 D CA 0.236 54.376 54.000 0.234 0.000 0.873 277 D CB 0.031 40.963 40.800 0.219 0.000 0.925 277 D HN 0.494 nan 8.370 nan 0.000 0.524 278 R N 1.523 122.123 120.500 0.167 0.000 2.539 278 R HA 0.247 4.590 4.340 0.005 0.000 0.275 278 R C -2.115 174.046 176.300 -0.232 0.000 1.077 278 R CA -1.219 54.873 56.100 -0.012 0.000 1.097 278 R CB 0.268 30.580 30.300 0.020 0.000 1.018 278 R HN 0.035 nan 8.270 nan 0.000 0.483 279 P HA -0.001 nan 4.420 nan 0.000 0.274 279 P C -0.387 176.669 177.300 -0.406 0.000 1.237 279 P CA -0.283 62.294 63.100 -0.872 0.000 0.793 279 P CB 0.826 31.444 31.700 -1.805 0.000 0.977 280 T N -1.800 112.597 114.554 -0.262 0.000 2.788 280 T HA 0.271 4.624 4.350 0.005 0.000 0.280 280 T C 1.302 175.923 174.700 -0.132 0.000 0.984 280 T CA -0.369 61.595 62.100 -0.227 0.000 0.972 280 T CB -0.046 68.750 68.868 -0.120 0.000 1.039 280 T HN 0.257 nan 8.240 nan 0.000 0.530 281 F N -0.049 119.838 119.950 -0.107 0.000 2.134 281 F HA -0.056 4.474 4.527 0.004 0.000 0.299 281 F C 2.867 178.606 175.800 -0.102 0.000 1.097 281 F CA 1.311 59.228 58.000 -0.139 0.000 1.264 281 F CB -0.149 38.749 39.000 -0.171 0.000 1.001 281 F HN 0.777 nan 8.300 nan 0.000 0.479 282 E N 0.933 121.208 120.200 0.125 0.000 2.051 282 E HA -0.241 4.112 4.350 0.005 0.000 0.192 282 E C 1.874 178.544 176.600 0.116 0.000 0.991 282 E CA 1.575 58.032 56.400 0.095 0.000 0.799 282 E CB -0.095 29.653 29.700 0.081 0.000 0.748 282 E HN 0.487 nan 8.360 nan 0.000 0.449 283 E N 0.261 120.514 120.200 0.089 0.000 2.110 283 E HA -0.173 4.180 4.350 0.005 0.000 0.193 283 E C 2.230 178.932 176.600 0.171 0.000 0.988 283 E CA 1.096 57.579 56.400 0.138 0.000 0.804 283 E CB -0.075 29.648 29.700 0.038 0.000 0.745 283 E HN 0.412 nan 8.360 nan 0.000 0.458 284 I N 1.132 121.747 120.570 0.076 0.000 2.179 284 I HA -0.293 3.879 4.170 0.005 0.000 0.242 284 I C 2.360 178.658 176.117 0.302 0.000 1.088 284 I CA 1.284 62.685 61.300 0.169 0.000 1.357 284 I CB -0.216 37.859 38.000 0.125 0.000 1.051 284 I HN 0.099 nan 8.210 nan 0.000 0.409 285 Q N 0.225 120.150 119.800 0.209 0.000 2.369 285 Q HA -0.109 4.234 4.340 0.005 0.000 0.206 285 Q C 1.284 177.523 176.000 0.399 0.000 0.963 285 Q CA 0.948 56.926 55.803 0.293 0.000 0.894 285 Q CB -0.168 28.575 28.738 0.008 0.000 0.965 285 Q HN 0.604 nan 8.270 nan 0.000 0.475 286 N N -0.311 118.581 118.700 0.319 0.000 2.336 286 N HA -0.042 4.701 4.740 0.005 0.000 0.189 286 N C 0.078 175.775 175.510 0.312 0.000 1.113 286 N CA -0.236 52.982 53.050 0.280 0.000 0.858 286 N CB 0.325 38.943 38.487 0.219 0.000 0.970 286 N HN 0.175 nan 8.380 nan 0.000 0.471 287 H N 1.643 120.906 119.070 0.322 0.000 2.815 287 H HA 0.034 4.593 4.556 0.005 0.000 0.350 287 H C -1.668 173.835 175.328 0.292 0.000 1.080 287 H CA -0.999 55.266 56.048 0.361 0.000 1.433 287 H CB 1.410 31.454 29.762 0.470 0.000 1.432 287 H HN -0.022 nan 8.280 nan 0.000 0.592 288 P HA -0.173 nan 4.420 nan 0.000 0.216 288 P C 1.280 178.750 177.300 0.284 0.000 1.150 288 P CA 1.420 64.559 63.100 0.066 0.000 0.843 288 P CB -0.180 31.460 31.700 -0.101 0.000 0.787 289 W N -0.853 120.718 121.300 0.452 0.000 2.465 289 W HA -0.047 4.616 4.660 0.005 0.000 0.268 289 W C 1.568 178.224 176.519 0.230 0.000 1.242 289 W CA 1.219 58.745 57.345 0.302 0.000 1.248 289 W CB -0.407 29.221 29.460 0.279 0.000 1.118 289 W HN -0.164 nan 8.180 nan 0.000 0.587 290 M N 1.188 120.989 119.600 0.334 0.000 2.561 290 M HA 0.057 4.540 4.480 0.005 0.000 0.238 290 M C 0.567 176.841 176.300 -0.043 0.000 1.131 290 M CA 0.511 55.916 55.300 0.176 0.000 1.046 290 M CB -1.206 31.701 32.600 0.513 0.000 1.532 290 M HN 0.140 nan 8.290 nan 0.000 0.497 291 Q N 0.390 120.152 119.800 -0.064 0.000 2.368 291 Q HA 0.119 4.462 4.340 0.005 0.000 0.237 291 Q C -0.553 175.303 176.000 -0.239 0.000 0.987 291 Q CA -0.269 55.452 55.803 -0.137 0.000 0.896 291 Q CB 0.576 29.281 28.738 -0.056 0.000 1.241 291 Q HN 0.168 nan 8.270 nan 0.000 0.485 292 D N -0.650 119.599 120.400 -0.252 0.000 2.723 292 D HA -0.150 4.493 4.640 0.005 0.000 0.236 292 D C -0.324 175.791 176.300 -0.308 0.000 1.138 292 D CA 0.568 54.421 54.000 -0.244 0.000 0.676 292 D CB -1.435 39.261 40.800 -0.173 0.000 1.069 292 D HN 0.456 nan 8.370 nan 0.000 0.430 293 V N 0.132 119.772 119.914 -0.456 0.000 2.963 293 V HA 0.104 4.227 4.120 0.005 0.000 0.306 293 V C 0.931 176.835 176.094 -0.316 0.000 1.077 293 V CA -0.231 61.793 62.300 -0.460 0.000 1.124 293 V CB 0.870 32.227 31.823 -0.777 0.000 0.987 293 V HN 0.189 nan 8.190 nan 0.000 0.487 294 L N 5.753 126.847 121.223 -0.214 0.000 2.418 294 L HA 0.359 4.701 4.340 0.005 0.000 0.265 294 L C 0.183 176.994 176.870 -0.098 0.000 1.143 294 L CA -0.388 54.376 54.840 -0.126 0.000 0.809 294 L CB 0.760 42.778 42.059 -0.069 0.000 1.124 294 L HN 0.512 nan 8.230 nan 0.000 0.456 295 L N 2.443 123.631 121.223 -0.058 0.000 2.453 295 L HA 0.126 4.469 4.340 0.005 0.000 0.261 295 L C -1.395 175.482 176.870 0.011 0.000 1.179 295 L CA -1.476 53.352 54.840 -0.020 0.000 0.813 295 L CB 0.424 42.476 42.059 -0.012 0.000 1.110 295 L HN 0.400 nan 8.230 nan 0.000 0.466 296 P HA -0.236 nan 4.420 nan 0.000 0.214 296 P C 1.248 178.567 177.300 0.031 0.000 1.163 296 P CA 0.972 64.101 63.100 0.047 0.000 0.889 296 P CB 0.190 31.914 31.700 0.040 0.000 0.790 297 Q N 0.320 120.136 119.800 0.026 0.000 2.124 297 Q HA -0.204 4.139 4.340 0.005 0.000 0.202 297 Q C 1.924 177.934 176.000 0.017 0.000 0.977 297 Q CA 1.807 57.629 55.803 0.031 0.000 0.850 297 Q CB -0.869 27.895 28.738 0.043 0.000 0.901 297 Q HN 0.338 nan 8.270 nan 0.000 0.429 298 E N -1.159 119.047 120.200 0.010 0.000 2.106 298 E HA -0.136 4.217 4.350 0.005 0.000 0.192 298 E C 1.896 178.494 176.600 -0.004 0.000 0.984 298 E CA 1.484 57.883 56.400 -0.001 0.000 0.806 298 E CB -0.085 29.608 29.700 -0.012 0.000 0.750 298 E HN 0.361 nan 8.360 nan 0.000 0.458 299 T N 1.085 115.649 114.554 0.017 0.000 2.746 299 T HA -0.170 4.182 4.350 0.005 0.000 0.267 299 T C 2.026 176.734 174.700 0.014 0.000 1.039 299 T CA 1.314 63.450 62.100 0.060 0.000 1.142 299 T CB -0.213 68.696 68.868 0.068 0.000 0.866 299 T HN 0.265 nan 8.240 nan 0.000 0.444 300 A N 1.528 124.296 122.820 -0.087 0.000 1.873 300 A HA -0.117 4.205 4.320 0.005 0.000 0.215 300 A C 2.203 179.436 177.584 -0.586 0.000 1.186 300 A CA 1.617 53.452 52.037 -0.337 0.000 0.616 300 A CB -0.553 18.215 19.000 -0.387 0.000 0.823 300 A HN 0.560 nan 8.150 nan 0.000 0.442 301 E N -0.357 119.664 120.200 -0.297 0.000 2.077 301 E HA -0.155 4.197 4.350 0.005 0.000 0.193 301 E C 1.885 178.455 176.600 -0.051 0.000 0.989 301 E CA 1.408 57.799 56.400 -0.015 0.000 0.800 301 E CB -0.264 29.495 29.700 0.098 0.000 0.746 301 E HN 0.707 nan 8.360 nan 0.000 0.452 302 I N 0.046 120.549 120.570 -0.111 0.000 2.333 302 I HA -0.176 3.996 4.170 0.005 0.000 0.246 302 I C 2.000 177.895 176.117 -0.369 0.000 1.106 302 I CA 0.940 62.094 61.300 -0.244 0.000 1.411 302 I CB -0.077 37.719 38.000 -0.340 0.000 1.082 302 I HN 0.180 nan 8.210 nan 0.000 0.420 303 H N -0.653 118.387 119.070 -0.051 0.000 2.885 303 H HA 0.296 4.855 4.556 0.005 0.000 0.260 303 H C 1.934 177.291 175.328 0.049 0.000 0.985 303 H CA 0.444 56.487 56.048 -0.009 0.000 1.210 303 H CB 1.127 30.867 29.762 -0.037 0.000 1.466 303 H HN 0.265 nan 8.280 nan 0.000 0.493 304 L N -0.177 121.094 121.223 0.079 0.000 2.433 304 L HA 0.119 4.461 4.340 0.005 0.000 0.200 304 L C 1.013 177.937 176.870 0.092 0.000 1.059 304 L CA 0.034 54.930 54.840 0.094 0.000 0.835 304 L CB -0.225 41.845 42.059 0.019 0.000 1.076 304 L HN 0.122 nan 8.230 nan 0.000 0.481 305 H N 0.000 119.121 119.070 0.085 0.000 2.539 305 H HA 0.000 4.559 4.556 0.005 0.000 0.296 305 H CA 0.000 56.081 56.048 0.055 0.000 1.023 305 H CB 0.000 29.782 29.762 0.033 0.000 1.292 305 H HN 0.000 nan 8.280 nan 0.000 0.496