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 3fzz_1_B DATA FIRST_RESID 21 DATA SEQUENCE IIGGNEISPH SRPYMAYYEF LKVGGKKMFc GGFLVRDKFV LTAAHcKGRS DATA SEQUENCE MTVTLGAHNI KAKEETQQII PVAKAIPHPD YNPDDRSNDI MLLKLVRNAK DATA SEQUENCE RTRAVRPLNL PRRNAHVKPG DEcYVAGWGK VTPDGEFPKT LHEVKLTVQK DATA SEQUENCE DQVcESQFQS SYNRANEIcV GDSKIKGASF EEDSGGPLVc KRAAAGIVSY DATA SEQUENCE GQTDGSAPQV FTRVLSFVSW IKKTMKH 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 21 I HA 0.000 nan 4.170 nan 0.000 0.288 21 I C 0.000 176.141 176.117 0.040 0.000 1.063 21 I CA 0.000 61.327 61.300 0.045 0.000 1.566 21 I CB 0.000 38.055 38.000 0.091 0.000 1.214 22 I N 5.711 126.307 120.570 0.043 0.000 2.428 22 I HA 0.469 4.639 4.170 0.000 0.000 0.289 22 I C 1.385 177.536 176.117 0.056 0.000 1.019 22 I CA 0.075 61.401 61.300 0.043 0.000 1.351 22 I CB 1.118 39.144 38.000 0.044 0.000 1.412 22 I HN 0.917 nan 8.210 nan 0.000 0.513 23 G N 4.142 112.975 108.800 0.056 0.000 2.179 23 G HA2 -0.189 3.771 3.960 0.000 0.000 0.257 23 G HA3 -0.189 3.771 3.960 0.000 0.000 0.257 23 G C 0.363 175.303 174.900 0.067 0.000 1.010 23 G CA 0.225 45.358 45.100 0.055 0.000 0.736 23 G HN 1.001 nan 8.290 nan 0.000 0.513 24 G N -0.300 108.560 108.800 0.100 0.000 2.890 24 G HA2 0.735 4.695 3.960 0.000 0.000 0.189 24 G HA3 0.735 4.695 3.960 0.000 0.000 0.189 24 G C -0.078 174.906 174.900 0.140 0.000 1.342 24 G CA -0.065 45.105 45.100 0.116 0.000 1.026 24 G HN 0.958 nan 8.290 nan 0.000 0.579 25 N N -0.770 117.996 118.700 0.109 0.000 2.571 25 N HA 0.244 4.984 4.740 0.000 0.000 0.273 25 N C -1.238 174.099 175.510 -0.288 0.000 1.340 25 N CA -0.643 52.409 53.050 0.004 0.000 0.789 25 N CB 2.691 41.174 38.487 -0.006 0.000 1.514 25 N HN 0.500 nan 8.380 nan 0.000 0.499 26 E N 1.117 120.998 120.200 -0.532 0.000 2.344 26 E HA 0.167 4.517 4.350 0.000 0.000 0.270 26 E C 0.298 176.753 176.600 -0.243 0.000 1.021 26 E CA -0.650 55.347 56.400 -0.673 0.000 0.887 26 E CB 0.607 30.050 29.700 -0.429 0.000 0.997 26 E HN 0.518 nan 8.360 nan 0.000 0.429 27 I N 0.961 121.440 120.570 -0.152 0.000 2.945 27 I HA 0.183 4.354 4.170 0.000 0.000 0.292 27 I C 0.168 176.221 176.117 -0.107 0.000 1.093 27 I CA -0.687 60.557 61.300 -0.093 0.000 1.336 27 I CB 1.129 39.072 38.000 -0.095 0.000 1.435 27 I HN 0.242 nan 8.210 nan 0.000 0.593 28 S N 5.008 120.618 115.700 -0.150 0.000 2.509 28 S HA 0.156 4.626 4.470 0.000 0.000 0.287 28 S C -2.160 172.235 174.600 -0.341 0.000 1.248 28 S CA -0.552 57.521 58.200 -0.212 0.000 1.089 28 S CB -0.396 62.717 63.200 -0.145 0.000 0.900 28 S HN 0.491 nan 8.310 nan 0.000 0.496 29 P HA -0.016 nan 4.420 nan 0.000 0.263 29 P C 0.200 177.187 177.300 -0.522 0.000 1.175 29 P CA 0.522 63.035 63.100 -0.979 0.000 0.761 29 P CB 0.130 31.147 31.700 -1.139 0.000 0.794 30 H N -0.089 118.918 119.070 -0.105 0.000 3.211 30 H HA -0.150 4.406 4.556 0.000 0.000 0.240 30 H C 1.092 176.363 175.328 -0.095 0.000 1.148 30 H CA 1.306 57.314 56.048 -0.066 0.000 1.160 30 H CB -2.273 27.460 29.762 -0.048 0.000 1.232 30 H HN 0.550 nan 8.280 nan 0.000 0.321 31 S N 0.056 115.718 115.700 -0.062 0.000 2.561 31 S HA 0.076 4.547 4.470 0.000 0.000 0.225 31 S C 1.027 175.550 174.600 -0.129 0.000 0.977 31 S CA 0.225 58.377 58.200 -0.081 0.000 0.926 31 S CB 0.253 63.389 63.200 -0.106 0.000 0.769 31 S HN 0.431 nan 8.310 nan 0.000 0.533 32 R N 1.573 121.943 120.500 -0.217 0.000 2.651 32 R HA 0.287 4.627 4.340 0.000 0.000 0.282 32 R C -2.424 173.467 176.300 -0.682 0.000 1.565 32 R CA -1.591 54.180 56.100 -0.548 0.000 1.661 32 R CB 0.958 30.917 30.300 -0.569 0.000 1.189 32 R HN 0.245 nan 8.270 nan 0.000 0.621 33 P HA -0.149 nan 4.420 nan 0.000 0.239 33 P C 0.248 177.527 177.300 -0.035 0.000 1.184 33 P CA 0.956 63.996 63.100 -0.100 0.000 0.760 33 P CB 0.057 31.768 31.700 0.019 0.000 0.884 34 Y N -3.546 116.844 120.300 0.151 0.000 2.500 34 Y HA 0.322 4.872 4.550 0.000 0.000 0.270 34 Y C 1.185 177.243 175.900 0.264 0.000 1.134 34 Y CA -0.871 57.346 58.100 0.194 0.000 1.293 34 Y CB -1.104 37.473 38.460 0.196 0.000 1.063 34 Y HN -0.268 nan 8.280 nan 0.000 0.534 35 M N 2.184 121.837 119.600 0.089 0.000 2.252 35 M HA 0.289 4.769 4.480 0.000 0.000 0.348 35 M C -0.021 176.557 176.300 0.462 0.000 1.334 35 M CA -0.230 55.256 55.300 0.310 0.000 1.071 35 M CB 0.126 32.786 32.600 0.099 0.000 1.763 35 M HN 0.408 nan 8.290 nan 0.000 0.452 36 A N 4.885 128.024 122.820 0.531 0.000 2.331 36 A HA 0.498 4.818 4.320 0.000 0.000 0.320 36 A C -1.415 176.456 177.584 0.478 0.000 1.138 36 A CA -0.617 51.673 52.037 0.421 0.000 0.790 36 A CB 0.733 19.900 19.000 0.278 0.000 1.206 36 A HN 0.721 nan 8.150 nan 0.000 0.470 37 Y N 2.895 123.208 120.300 0.021 0.000 2.477 37 Y HA 0.409 4.959 4.550 0.000 0.000 0.349 37 Y C -0.670 175.234 175.900 0.007 0.000 0.977 37 Y CA -0.260 57.670 58.100 -0.283 0.000 1.214 37 Y CB 0.358 38.263 38.460 -0.924 0.000 1.124 37 Y HN 0.611 nan 8.280 nan 0.000 0.521 38 Y N 6.441 126.625 120.300 -0.193 0.000 2.417 38 Y HA 0.418 4.968 4.550 0.000 0.000 0.336 38 Y C -0.564 175.266 175.900 -0.117 0.000 0.961 38 Y CA -0.770 57.296 58.100 -0.057 0.000 1.215 38 Y CB 0.509 39.005 38.460 0.060 0.000 1.120 38 Y HN 0.599 nan 8.280 nan 0.000 0.499 39 E N 6.699 126.874 120.200 -0.043 0.000 2.216 39 E HA 0.356 4.706 4.350 0.000 0.000 0.279 39 E C -1.444 175.122 176.600 -0.056 0.000 0.997 39 E CA -0.724 55.534 56.400 -0.236 0.000 0.817 39 E CB 1.291 30.930 29.700 -0.101 0.000 1.096 39 E HN 0.624 nan 8.360 nan 0.000 0.393 40 F N 0.632 120.436 119.950 -0.243 0.000 2.645 40 F HA 0.526 5.053 4.527 -0.000 0.000 0.310 40 F C -1.588 174.155 175.800 -0.095 0.000 1.102 40 F CA -1.438 56.481 58.000 -0.135 0.000 0.952 40 F CB 0.603 39.497 39.000 -0.176 0.000 1.326 40 F HN 0.108 nan 8.300 nan 0.000 0.456 41 L N 3.106 124.403 121.223 0.124 0.000 2.272 41 L HA 0.421 4.761 4.340 0.000 0.000 0.289 41 L C 0.229 177.177 176.870 0.130 0.000 1.032 41 L CA -0.274 54.599 54.840 0.055 0.000 0.810 41 L CB 1.263 43.348 42.059 0.043 0.000 1.205 41 L HN 0.606 nan 8.230 nan 0.000 0.422 42 K N 1.203 121.660 120.400 0.095 0.000 2.276 42 K HA 0.206 4.527 4.320 0.000 0.000 0.259 42 K C -0.330 176.309 176.600 0.065 0.000 1.001 42 K CA -0.384 55.965 56.287 0.104 0.000 0.927 42 K CB 1.221 33.764 32.500 0.072 0.000 0.969 42 K HN 0.368 nan 8.250 nan 0.000 0.490 43 V N 1.634 121.583 119.914 0.059 0.000 2.740 43 V HA 0.150 4.270 4.120 0.000 0.000 0.303 43 V C 0.860 176.973 176.094 0.032 0.000 1.054 43 V CA 0.632 62.956 62.300 0.041 0.000 1.106 43 V CB 0.996 32.840 31.823 0.036 0.000 0.957 43 V HN 0.920 nan 8.190 nan 0.000 0.486 44 G N 3.320 112.135 108.800 0.025 0.000 3.605 44 G HA2 0.516 4.476 3.960 0.000 0.000 0.277 44 G HA3 0.516 4.476 3.960 0.000 0.000 0.277 44 G C 0.591 175.504 174.900 0.020 0.000 1.093 44 G CA 0.531 45.645 45.100 0.023 0.000 0.821 44 G HN 1.283 nan 8.290 nan 0.000 0.532 45 G N -0.151 108.662 108.800 0.020 0.000 3.680 45 G HA2 0.093 4.053 3.960 0.000 0.000 0.211 45 G HA3 0.093 4.053 3.960 0.000 0.000 0.211 45 G C 0.332 175.238 174.900 0.009 0.000 1.509 45 G CA -0.350 44.759 45.100 0.015 0.000 0.868 45 G HN 0.298 nan 8.290 nan 0.000 0.759 46 K N 2.262 122.667 120.400 0.007 0.000 2.504 46 K HA 0.390 4.710 4.320 0.000 0.000 0.278 46 K C 0.366 176.943 176.600 -0.038 0.000 1.025 46 K CA 0.510 56.794 56.287 -0.005 0.000 1.093 46 K CB 0.260 32.762 32.500 0.003 0.000 0.873 46 K HN 0.336 nan 8.250 nan 0.000 0.483 47 K N 5.532 125.900 120.400 -0.054 0.000 2.339 47 K HA 0.158 4.478 4.320 0.000 0.000 0.286 47 K C -0.010 176.474 176.600 -0.193 0.000 1.050 47 K CA -0.065 56.153 56.287 -0.116 0.000 0.956 47 K CB 0.379 32.832 32.500 -0.077 0.000 0.990 47 K HN 0.473 nan 8.250 nan 0.000 0.475 48 M N 1.390 120.732 119.600 -0.429 0.000 2.821 48 M HA 0.765 5.245 4.480 0.000 0.000 0.304 48 M C -0.352 175.425 176.300 -0.873 0.000 1.233 48 M CA -1.429 53.491 55.300 -0.633 0.000 0.851 48 M CB 1.364 33.499 32.600 -0.775 0.000 1.723 48 M HN 0.787 nan 8.290 nan 0.000 0.493 49 F N -1.279 118.097 119.950 -0.958 0.000 2.662 49 F HA 0.853 5.380 4.527 0.000 0.000 0.312 49 F C -1.506 173.945 175.800 -0.581 0.000 1.113 49 F CA -0.995 56.415 58.000 -0.982 0.000 0.951 49 F CB 1.221 39.554 39.000 -1.110 0.000 1.344 49 F HN 0.547 nan 8.300 nan 0.000 0.462 50 c N 0.389 118.835 118.600 -0.257 0.000 3.236 50 c HA 0.889 5.459 4.570 0.000 0.000 0.312 50 c C 0.667 174.891 174.090 0.223 0.000 1.374 50 c CA -0.394 55.925 56.329 -0.018 0.000 1.455 50 c CB 1.686 44.247 42.510 0.085 0.000 1.834 50 c HN 1.280 nan 8.230 nan 0.000 0.460 51 G N -0.232 108.750 108.800 0.303 0.000 2.616 51 G HA2 0.638 4.598 3.960 0.000 0.000 0.268 51 G HA3 0.638 4.598 3.960 0.000 0.000 0.268 51 G C -0.086 175.051 174.900 0.396 0.000 1.213 51 G CA 0.475 45.834 45.100 0.432 0.000 0.926 51 G HN 1.384 nan 8.290 nan 0.000 0.523 52 G N -1.662 107.396 108.800 0.431 0.000 2.548 52 G HA2 0.704 4.664 3.960 0.000 0.000 0.301 52 G HA3 0.704 4.664 3.960 0.000 0.000 0.301 52 G C -1.541 173.636 174.900 0.462 0.000 1.349 52 G CA -0.562 44.721 45.100 0.305 0.000 0.792 52 G HN 1.261 nan 8.290 nan 0.000 0.481 53 F N -1.619 118.465 119.950 0.225 0.000 2.608 53 F HA 0.752 5.279 4.527 0.000 0.000 0.309 53 F C -0.990 174.934 175.800 0.207 0.000 1.103 53 F CA -1.522 56.643 58.000 0.274 0.000 0.954 53 F CB 1.465 40.641 39.000 0.294 0.000 1.267 53 F HN 0.490 nan 8.300 nan 0.000 0.444 54 L N 3.115 124.551 121.223 0.356 0.000 2.455 54 L HA 0.419 4.759 4.340 0.000 0.000 0.272 54 L C 0.695 177.715 176.870 0.250 0.000 1.174 54 L CA 0.274 55.252 54.840 0.230 0.000 0.869 54 L CB 1.389 43.588 42.059 0.233 0.000 1.130 54 L HN 0.803 nan 8.230 nan 0.000 0.474 55 V N 0.836 120.847 119.914 0.161 0.000 3.219 55 V HA 0.522 4.642 4.120 0.000 0.000 0.240 55 V C 0.832 176.998 176.094 0.121 0.000 1.222 55 V CA -0.207 62.186 62.300 0.154 0.000 1.181 55 V CB 0.196 32.085 31.823 0.111 0.000 0.941 55 V HN 0.728 nan 8.190 nan 0.000 0.471 56 R N 0.006 120.592 120.500 0.144 0.000 2.885 56 R HA 0.532 4.872 4.340 0.000 0.000 0.260 56 R C 0.457 176.854 176.300 0.162 0.000 1.107 56 R CA -0.287 55.900 56.100 0.145 0.000 0.978 56 R CB 0.664 31.049 30.300 0.143 0.000 1.227 56 R HN -0.003 nan 8.270 nan 0.000 0.473 57 D N 0.445 120.925 120.400 0.134 0.000 2.149 57 D HA -0.124 4.517 4.640 0.000 0.000 0.198 57 D C 0.529 176.860 176.300 0.052 0.000 0.990 57 D CA 1.484 55.536 54.000 0.086 0.000 0.839 57 D CB 0.311 41.149 40.800 0.063 0.000 0.948 57 D HN 0.218 nan 8.370 nan 0.000 0.460 58 K N -1.259 119.176 120.400 0.057 0.000 2.414 58 K HA 0.141 4.461 4.320 0.000 0.000 0.204 58 K C -0.743 175.611 176.600 -0.411 0.000 1.026 58 K CA -0.184 56.005 56.287 -0.163 0.000 1.108 58 K CB 0.385 32.748 32.500 -0.229 0.000 0.855 58 K HN -0.096 nan 8.250 nan 0.000 0.517 59 F N 0.140 120.074 119.950 -0.027 0.000 2.539 59 F HA 0.351 4.879 4.527 0.000 0.000 0.318 59 F C -0.482 175.274 175.800 -0.073 0.000 1.135 59 F CA -0.958 57.007 58.000 -0.058 0.000 0.915 59 F CB 1.862 40.825 39.000 -0.062 0.000 1.176 59 F HN -0.391 nan 8.300 nan 0.000 0.440 60 V N 4.671 124.605 119.914 0.032 0.000 2.628 60 V HA 0.482 4.602 4.120 0.000 0.000 0.306 60 V C -0.837 175.147 176.094 -0.184 0.000 1.045 60 V CA -0.790 61.462 62.300 -0.079 0.000 0.905 60 V CB 2.079 33.839 31.823 -0.105 0.000 0.997 60 V HN 0.448 nan 8.190 nan 0.000 0.436 61 L N 3.285 124.252 121.223 -0.427 0.000 2.331 61 L HA 0.889 5.229 4.340 0.000 0.000 0.275 61 L C 0.114 176.676 176.870 -0.512 0.000 1.022 61 L CA 0.798 55.318 54.840 -0.533 0.000 0.812 61 L CB 1.791 43.325 42.059 -0.874 0.000 1.257 61 L HN 0.946 nan 8.230 nan 0.000 0.435 62 T N 1.618 116.008 114.554 -0.273 0.000 2.653 62 T HA 0.781 5.131 4.350 0.000 0.000 0.306 62 T C -1.662 172.979 174.700 -0.097 0.000 1.426 62 T CA 0.067 62.096 62.100 -0.119 0.000 1.008 62 T CB 0.916 69.724 68.868 -0.099 0.000 1.692 62 T HN 0.793 nan 8.240 nan 0.000 0.483 63 A N 0.491 123.247 122.820 -0.107 0.000 2.301 63 A HA 0.767 5.087 4.320 0.000 0.000 0.312 63 A C 1.371 178.745 177.584 -0.350 0.000 1.182 63 A CA 0.217 52.123 52.037 -0.218 0.000 0.826 63 A CB 0.614 19.436 19.000 -0.296 0.000 1.134 63 A HN 1.280 nan 8.150 nan 0.000 0.501 64 A N 1.136 123.687 122.820 -0.448 0.000 2.070 64 A HA -0.124 4.196 4.320 0.000 0.000 0.220 64 A C 1.632 178.865 177.584 -0.585 0.000 1.159 64 A CA 1.642 53.280 52.037 -0.665 0.000 0.656 64 A CB -0.867 17.398 19.000 -1.225 0.000 0.800 64 A HN 1.050 nan 8.150 nan 0.000 0.453 65 H N -2.584 116.279 119.070 -0.345 0.000 2.547 65 H HA 0.096 4.652 4.556 0.000 0.000 0.266 65 H C -0.231 175.028 175.328 -0.114 0.000 0.988 65 H CA 0.521 56.516 56.048 -0.089 0.000 1.147 65 H CB -0.631 29.189 29.762 0.096 0.000 1.365 65 H HN 0.313 nan 8.280 nan 0.000 0.589 66 c N 3.953 122.270 118.600 -0.471 0.000 2.116 66 c HA 0.339 4.909 4.570 0.000 0.000 0.367 66 c C -0.016 173.575 174.090 -0.832 0.000 1.039 66 c CA -0.624 55.366 56.329 -0.564 0.000 1.465 66 c CB -1.578 40.748 42.510 -0.306 0.000 1.783 66 c HN 0.552 nan 8.230 nan 0.000 0.470 67 K N 1.830 121.709 120.400 -0.869 0.000 2.427 67 K HA 0.936 5.256 4.320 0.000 0.000 0.252 67 K C -0.265 176.031 176.600 -0.506 0.000 0.931 67 K CA -0.374 55.584 56.287 -0.548 0.000 0.793 67 K CB 1.958 34.326 32.500 -0.219 0.000 1.211 67 K HN 0.549 nan 8.250 nan 0.000 0.426 68 G N -0.602 108.044 108.800 -0.258 0.000 2.342 68 G HA2 0.555 4.516 3.960 0.000 0.000 0.297 68 G HA3 0.555 4.516 3.960 0.000 0.000 0.297 68 G C -1.527 173.430 174.900 0.095 0.000 1.313 68 G CA -0.579 44.546 45.100 0.042 0.000 0.830 68 G HN 0.723 nan 8.290 nan 0.000 0.506 69 R N -0.791 119.784 120.500 0.125 0.000 2.543 69 R HA 0.770 5.111 4.340 0.000 0.000 0.268 69 R C 1.156 177.525 176.300 0.115 0.000 1.067 69 R CA 0.537 56.693 56.100 0.093 0.000 1.142 69 R CB -0.560 29.779 30.300 0.065 0.000 1.110 69 R HN 2.209 nan 8.270 nan 0.000 0.549 70 S N 0.154 115.903 115.700 0.082 0.000 3.631 70 S HA -0.147 4.323 4.470 0.000 0.000 0.366 70 S C 0.191 174.858 174.600 0.112 0.000 0.993 70 S CA 0.997 59.242 58.200 0.075 0.000 1.167 70 S CB -1.944 61.288 63.200 0.054 0.000 0.909 70 S HN 0.699 nan 8.310 nan 0.000 0.478 71 M N 1.314 121.001 119.600 0.145 0.000 2.269 71 M HA 0.156 4.636 4.480 0.000 0.000 0.350 71 M C 0.609 177.011 176.300 0.170 0.000 1.429 71 M CA 0.990 56.431 55.300 0.237 0.000 1.063 71 M CB 0.061 32.793 32.600 0.220 0.000 1.841 71 M HN 0.214 nan 8.290 nan 0.000 0.455 72 T N 2.668 117.356 114.554 0.223 0.000 2.912 72 T HA 0.603 4.953 4.350 0.000 0.000 0.299 72 T C -0.937 173.871 174.700 0.181 0.000 1.052 72 T CA -0.633 61.550 62.100 0.138 0.000 0.996 72 T CB 2.234 71.154 68.868 0.087 0.000 1.070 72 T HN 0.414 nan 8.240 nan 0.000 0.465 73 V N 2.994 122.971 119.914 0.105 0.000 2.483 73 V HA 0.478 4.598 4.120 0.000 0.000 0.297 73 V C -0.151 175.989 176.094 0.077 0.000 1.027 73 V CA -0.684 61.679 62.300 0.106 0.000 0.855 73 V CB 2.066 33.916 31.823 0.045 0.000 0.995 73 V HN 1.019 nan 8.190 nan 0.000 0.424 74 T N 7.036 121.644 114.554 0.090 0.000 2.767 74 T HA 0.701 5.051 4.350 0.000 0.000 0.284 74 T C -0.296 174.448 174.700 0.073 0.000 0.973 74 T CA -0.204 61.918 62.100 0.038 0.000 0.996 74 T CB 0.746 69.583 68.868 -0.051 0.000 0.927 74 T HN 0.326 nan 8.240 nan 0.000 0.456 75 L N 1.522 122.790 121.223 0.076 0.000 2.319 75 L HA 0.721 5.061 4.340 0.000 0.000 0.267 75 L C 1.258 178.193 176.870 0.107 0.000 1.011 75 L CA -0.922 53.991 54.840 0.121 0.000 0.818 75 L CB 1.481 43.603 42.059 0.105 0.000 1.316 75 L HN 0.878 nan 8.230 nan 0.000 0.432 76 G N 1.014 109.904 108.800 0.151 0.000 2.143 76 G HA2 -0.168 3.792 3.960 0.000 0.000 0.248 76 G HA3 -0.168 3.792 3.960 0.000 0.000 0.248 76 G C 0.094 175.138 174.900 0.239 0.000 0.991 76 G CA 0.072 45.255 45.100 0.138 0.000 0.689 76 G HN 0.919 nan 8.290 nan 0.000 0.522 77 A N -0.968 122.017 122.820 0.275 0.000 2.310 77 A HA 0.819 5.139 4.320 0.000 0.000 0.299 77 A C 0.482 178.313 177.584 0.412 0.000 1.147 77 A CA 0.784 52.981 52.037 0.266 0.000 0.818 77 A CB 1.013 20.052 19.000 0.064 0.000 1.096 77 A HN 0.986 nan 8.150 nan 0.000 0.495 78 H N 1.434 120.617 119.070 0.189 0.000 2.179 78 H HA 0.197 4.753 4.556 0.000 0.000 0.246 78 H C 0.238 175.676 175.328 0.184 0.000 0.904 78 H CA 0.620 56.729 56.048 0.101 0.000 1.113 78 H CB 0.337 29.972 29.762 -0.211 0.000 1.396 78 H HN 0.568 nan 8.280 nan 0.000 0.484 79 N N 1.654 120.379 118.700 0.042 0.000 2.500 79 N HA 0.026 4.766 4.740 0.000 0.000 0.236 79 N C 0.746 176.189 175.510 -0.112 0.000 1.022 79 N CA -0.052 52.976 53.050 -0.036 0.000 0.935 79 N CB 0.307 38.803 38.487 0.014 0.000 1.147 79 N HN 0.437 nan 8.380 nan 0.000 0.512 80 I N 3.250 123.652 120.570 -0.281 0.000 2.676 80 I HA -0.126 4.044 4.170 0.000 0.000 0.259 80 I C 1.814 177.651 176.117 -0.467 0.000 1.194 80 I CA 1.136 62.077 61.300 -0.598 0.000 1.473 80 I CB -0.641 36.498 38.000 -1.435 0.000 1.096 80 I HN 0.616 nan 8.210 nan 0.000 0.443 81 K N 0.399 120.615 120.400 -0.306 0.000 2.404 81 K HA 0.534 4.854 4.320 0.000 0.000 0.194 81 K C 0.809 177.332 176.600 -0.129 0.000 1.023 81 K CA 0.600 56.760 56.287 -0.212 0.000 1.094 81 K CB -0.421 31.985 32.500 -0.155 0.000 0.841 81 K HN 0.381 nan 8.250 nan 0.000 0.523 82 A N 0.614 123.369 122.820 -0.107 0.000 2.312 82 A HA 0.626 4.946 4.320 0.000 0.000 0.326 82 A C 0.400 177.952 177.584 -0.054 0.000 1.172 82 A CA -0.134 51.869 52.037 -0.057 0.000 0.821 82 A CB 0.554 19.542 19.000 -0.021 0.000 1.166 82 A HN 0.602 nan 8.150 nan 0.000 0.493 83 K N 2.343 122.720 120.400 -0.038 0.000 2.336 83 K HA 0.394 4.714 4.320 0.000 0.000 0.290 83 K C -0.353 176.242 176.600 -0.008 0.000 1.067 83 K CA 0.302 56.571 56.287 -0.030 0.000 0.962 83 K CB -0.561 31.924 32.500 -0.025 0.000 1.008 83 K HN 0.789 nan 8.250 nan 0.000 0.467 84 E N 2.042 122.241 120.200 -0.000 0.000 2.158 84 E HA 0.333 4.683 4.350 0.000 0.000 0.271 84 E C 1.348 177.956 176.600 0.014 0.000 0.911 84 E CA 0.014 56.432 56.400 0.030 0.000 0.767 84 E CB 1.620 31.368 29.700 0.079 0.000 1.120 84 E HN 0.712 nan 8.360 nan 0.000 0.405 85 E N 1.823 122.028 120.200 0.008 0.000 2.209 85 E HA -0.211 4.139 4.350 0.000 0.000 0.196 85 E C 1.791 178.376 176.600 -0.024 0.000 0.993 85 E CA 2.111 58.505 56.400 -0.009 0.000 0.819 85 E CB -0.931 28.762 29.700 -0.011 0.000 0.745 85 E HN 0.646 nan 8.360 nan 0.000 0.477 86 T N -2.047 112.486 114.554 -0.034 0.000 3.023 86 T HA 0.009 4.359 4.350 0.000 0.000 0.266 86 T C 1.175 175.854 174.700 -0.034 0.000 1.093 86 T CA 0.430 62.478 62.100 -0.086 0.000 1.129 86 T CB -0.106 68.616 68.868 -0.243 0.000 0.899 86 T HN 0.505 nan 8.240 nan 0.000 0.491 87 Q N 1.676 121.477 119.800 0.002 0.000 2.313 87 Q HA 0.233 4.573 4.340 0.000 0.000 0.266 87 Q C -0.513 175.485 176.000 -0.003 0.000 0.989 87 Q CA 0.230 56.038 55.803 0.008 0.000 0.890 87 Q CB 0.534 29.268 28.738 -0.007 0.000 1.200 87 Q HN 0.572 nan 8.270 nan 0.000 0.396 88 Q N 3.145 122.948 119.800 0.006 0.000 2.357 88 Q HA 0.400 4.740 4.340 0.000 0.000 0.266 88 Q C -0.841 175.162 176.000 0.004 0.000 1.021 88 Q CA -0.269 55.535 55.803 0.003 0.000 0.784 88 Q CB 1.334 30.077 28.738 0.009 0.000 1.243 88 Q HN 0.551 nan 8.270 nan 0.000 0.465 89 I N 4.530 125.097 120.570 -0.006 0.000 2.291 89 I HA 0.335 4.505 4.170 0.000 0.000 0.290 89 I C -0.332 175.785 176.117 -0.000 0.000 1.050 89 I CA -0.299 60.998 61.300 -0.004 0.000 1.245 89 I CB 0.259 38.249 38.000 -0.016 0.000 1.405 89 I HN 0.434 nan 8.210 nan 0.000 0.478 90 I N 7.859 128.433 120.570 0.006 0.000 2.389 90 I HA 0.398 4.568 4.170 0.000 0.000 0.288 90 I C -2.382 173.733 176.117 -0.003 0.000 0.999 90 I CA -2.274 59.023 61.300 -0.005 0.000 1.129 90 I CB 1.600 39.591 38.000 -0.015 0.000 1.288 90 I HN 0.205 nan 8.210 nan 0.000 0.444 91 P HA 0.062 nan 4.420 nan 0.000 0.269 91 P C -0.413 176.870 177.300 -0.027 0.000 1.209 91 P CA -0.168 62.929 63.100 -0.004 0.000 0.776 91 P CB 0.609 32.305 31.700 -0.007 0.000 0.876 92 V N 2.271 122.172 119.914 -0.022 0.000 2.607 92 V HA 0.290 4.410 4.120 0.000 0.000 0.289 92 V C 1.328 177.385 176.094 -0.062 0.000 1.053 92 V CA 0.477 62.738 62.300 -0.064 0.000 0.996 92 V CB 0.673 32.453 31.823 -0.071 0.000 0.995 92 V HN 0.697 nan 8.190 nan 0.000 0.476 93 A N 4.037 126.800 122.820 -0.094 0.000 2.014 93 A HA 0.310 4.630 4.320 0.000 0.000 0.210 93 A C 0.862 178.396 177.584 -0.083 0.000 1.188 93 A CA 0.585 52.573 52.037 -0.082 0.000 0.731 93 A CB 0.232 19.174 19.000 -0.095 0.000 0.858 93 A HN 0.689 nan 8.150 nan 0.000 0.464 94 K N -1.026 119.310 120.400 -0.107 0.000 2.561 94 K HA 0.565 4.885 4.320 0.000 0.000 0.254 94 K C -1.754 174.785 176.600 -0.102 0.000 0.942 94 K CA -0.254 55.973 56.287 -0.100 0.000 0.818 94 K CB 1.977 34.399 32.500 -0.130 0.000 1.306 94 K HN 0.228 nan 8.250 nan 0.000 0.435 95 A N 4.652 127.426 122.820 -0.077 0.000 2.288 95 A HA 0.654 4.974 4.320 0.000 0.000 0.320 95 A C -0.637 176.930 177.584 -0.029 0.000 1.217 95 A CA -0.691 51.300 52.037 -0.076 0.000 0.840 95 A CB 0.117 19.064 19.000 -0.090 0.000 1.179 95 A HN 0.641 nan 8.150 nan 0.000 0.504 96 I N 4.706 125.288 120.570 0.019 0.000 2.428 96 I HA 0.301 4.471 4.170 0.000 0.000 0.279 96 I C -2.310 173.932 176.117 0.208 0.000 1.040 96 I CA -1.919 59.444 61.300 0.105 0.000 1.171 96 I CB 1.677 39.742 38.000 0.108 0.000 1.312 96 I HN 0.424 nan 8.210 nan 0.000 0.470 97 P HA 0.033 nan 4.420 nan 0.000 0.277 97 P C -0.461 176.849 177.300 0.016 0.000 1.240 97 P CA -0.145 62.963 63.100 0.013 0.000 0.798 97 P CB 0.744 32.395 31.700 -0.082 0.000 0.979 98 H N 4.490 123.337 119.070 -0.371 0.000 3.004 98 H HA 0.022 4.578 4.556 0.000 0.000 0.316 98 H C -1.177 173.997 175.328 -0.258 0.000 1.014 98 H CA -0.922 54.690 56.048 -0.727 0.000 1.454 98 H CB 0.602 29.787 29.762 -0.961 0.000 1.472 98 H HN 0.249 nan 8.280 nan 0.000 0.571 99 P HA -0.100 nan 4.420 nan 0.000 0.225 99 P C 0.211 177.533 177.300 0.037 0.000 1.148 99 P CA 0.951 63.985 63.100 -0.110 0.000 0.779 99 P CB 0.461 32.085 31.700 -0.127 0.000 0.780 100 D N -1.842 118.689 120.400 0.218 0.000 2.368 100 D HA 0.010 4.650 4.640 0.000 0.000 0.218 100 D C 0.438 176.837 176.300 0.165 0.000 1.112 100 D CA -0.489 53.631 54.000 0.200 0.000 0.834 100 D CB -0.437 40.496 40.800 0.222 0.000 0.953 100 D HN 0.173 nan 8.370 nan 0.000 0.505 101 Y N 2.476 122.809 120.300 0.055 0.000 2.712 101 Y HA 0.041 4.591 4.550 0.000 0.000 0.333 101 Y C -0.048 175.843 175.900 -0.014 0.000 1.225 101 Y CA -0.035 58.056 58.100 -0.016 0.000 1.499 101 Y CB 0.270 38.709 38.460 -0.035 0.000 1.288 101 Y HN -0.230 nan 8.280 nan 0.000 0.575 102 N N 7.366 125.567 118.700 -0.832 0.000 2.491 102 N HA 0.392 5.133 4.740 0.000 0.000 0.274 102 N C -2.458 172.506 175.510 -0.910 0.000 1.023 102 N CA -2.390 50.234 53.050 -0.710 0.000 0.902 102 N CB 2.010 40.303 38.487 -0.322 0.000 1.267 102 N HN 0.241 nan 8.380 nan 0.000 0.503 103 P HA -0.037 nan 4.420 nan 0.000 0.217 103 P C 0.358 177.498 177.300 -0.265 0.000 1.150 103 P CA 0.923 63.769 63.100 -0.422 0.000 0.832 103 P CB 0.421 32.013 31.700 -0.181 0.000 0.787 104 D N 0.149 120.407 120.400 -0.236 0.000 2.149 104 D HA -0.177 4.463 4.640 0.000 0.000 0.194 104 D C 0.991 177.160 176.300 -0.218 0.000 1.001 104 D CA 1.830 55.720 54.000 -0.184 0.000 0.849 104 D CB -0.587 40.125 40.800 -0.146 0.000 0.939 104 D HN 0.395 nan 8.370 nan 0.000 0.449 105 D N -2.114 118.141 120.400 -0.241 0.000 2.503 105 D HA 0.089 4.730 4.640 0.000 0.000 0.218 105 D C -0.038 176.103 176.300 -0.265 0.000 1.183 105 D CA -0.381 53.457 54.000 -0.269 0.000 0.827 105 D CB -0.166 40.532 40.800 -0.170 0.000 1.034 105 D HN -0.056 nan 8.370 nan 0.000 0.510 106 R N 0.226 120.598 120.500 -0.214 0.000 3.405 106 R HA -0.136 4.204 4.340 0.000 0.000 0.258 106 R C -0.561 175.802 176.300 0.106 0.000 1.030 106 R CA 0.647 56.752 56.100 0.010 0.000 0.691 106 R CB -2.499 27.860 30.300 0.099 0.000 1.093 106 R HN 0.134 nan 8.270 nan 0.000 0.448 107 S N 1.950 117.643 115.700 -0.012 0.000 2.549 107 S HA 0.082 4.552 4.470 0.000 0.000 0.283 107 S C 0.708 175.366 174.600 0.097 0.000 1.320 107 S CA -0.445 57.777 58.200 0.036 0.000 1.058 107 S CB 0.619 63.803 63.200 -0.026 0.000 0.882 107 S HN 0.464 nan 8.310 nan 0.000 0.498 108 N N 1.647 120.392 118.700 0.074 0.000 2.727 108 N HA -0.165 4.575 4.740 0.000 0.000 0.251 108 N C -1.042 174.399 175.510 -0.116 0.000 1.040 108 N CA 0.456 53.416 53.050 -0.150 0.000 0.712 108 N CB -1.061 37.298 38.487 -0.214 0.000 0.912 108 N HN 0.650 nan 8.380 nan 0.000 0.545 109 D N 1.047 121.424 120.400 -0.037 0.000 2.619 109 D HA 0.449 5.090 4.640 0.000 0.000 0.224 109 D C -0.060 176.107 176.300 -0.221 0.000 1.133 109 D CA -0.078 53.915 54.000 -0.012 0.000 1.017 109 D CB -0.191 40.736 40.800 0.212 0.000 1.077 109 D HN 0.541 nan 8.370 nan 0.000 0.503 110 I N 1.753 122.095 120.570 -0.379 0.000 2.692 110 I HA 0.454 4.624 4.170 0.000 0.000 0.293 110 I C -1.791 174.188 176.117 -0.229 0.000 1.200 110 I CA -0.872 60.235 61.300 -0.322 0.000 1.036 110 I CB 1.759 39.453 38.000 -0.510 0.000 1.258 110 I HN 0.101 nan 8.210 nan 0.000 0.421 111 M N 7.620 127.161 119.600 -0.098 0.000 2.378 111 M HA 0.527 5.007 4.480 0.000 0.000 0.289 111 M C -2.170 174.150 176.300 0.034 0.000 1.136 111 M CA -0.522 54.773 55.300 -0.010 0.000 0.917 111 M CB 2.156 34.668 32.600 -0.147 0.000 1.669 111 M HN 0.523 nan 8.290 nan 0.000 0.461 112 L N 5.164 126.467 121.223 0.133 0.000 2.307 112 L HA 0.550 4.891 4.340 0.000 0.000 0.282 112 L C -1.212 175.659 176.870 0.003 0.000 1.051 112 L CA -0.560 54.321 54.840 0.068 0.000 0.804 112 L CB 1.502 43.612 42.059 0.085 0.000 1.197 112 L HN 0.654 nan 8.230 nan 0.000 0.431 113 L N 3.964 125.149 121.223 -0.063 0.000 2.294 113 L HA 0.456 4.796 4.340 0.000 0.000 0.283 113 L C 0.323 177.065 176.870 -0.214 0.000 1.015 113 L CA -0.626 54.112 54.840 -0.170 0.000 0.831 113 L CB 1.042 42.913 42.059 -0.313 0.000 1.217 113 L HN 0.583 nan 8.230 nan 0.000 0.420 114 K N 5.381 125.605 120.400 -0.294 0.000 2.316 114 K HA 0.547 4.868 4.320 0.000 0.000 0.289 114 K C -0.268 176.119 176.600 -0.356 0.000 1.070 114 K CA -0.310 55.634 56.287 -0.572 0.000 0.928 114 K CB 0.055 32.255 32.500 -0.501 0.000 1.039 114 K HN 0.553 nan 8.250 nan 0.000 0.480 115 L N 2.124 123.137 121.223 -0.351 0.000 2.464 115 L HA 0.153 4.493 4.340 0.000 0.000 0.264 115 L C 2.240 179.010 176.870 -0.166 0.000 1.199 115 L CA -0.692 54.027 54.840 -0.202 0.000 0.818 115 L CB 1.045 43.012 42.059 -0.153 0.000 1.102 115 L HN 0.642 nan 8.230 nan 0.000 0.473 116 V N -0.259 119.593 119.914 -0.104 0.000 2.358 116 V HA -0.098 4.022 4.120 0.000 0.000 0.246 116 V C 0.922 176.975 176.094 -0.068 0.000 1.047 116 V CA 0.995 63.249 62.300 -0.077 0.000 1.035 116 V CB -1.022 30.772 31.823 -0.050 0.000 0.658 116 V HN 0.986 nan 8.190 nan 0.000 0.452 117 R N -0.081 120.381 120.500 -0.063 0.000 2.888 117 R HA 0.491 4.832 4.340 0.000 0.000 0.266 117 R C -0.699 175.569 176.300 -0.054 0.000 1.020 117 R CA -0.982 55.088 56.100 -0.049 0.000 0.963 117 R CB 0.522 30.803 30.300 -0.031 0.000 1.197 117 R HN 0.130 nan 8.270 nan 0.000 0.481 118 N N 0.242 118.919 118.700 -0.038 0.000 2.374 118 N HA 0.052 4.792 4.740 0.000 0.000 0.241 118 N C -0.402 175.100 175.510 -0.014 0.000 1.262 118 N CA 0.421 53.455 53.050 -0.025 0.000 0.880 118 N CB 0.861 39.343 38.487 -0.007 0.000 1.105 118 N HN 0.704 nan 8.380 nan 0.000 0.438 119 A N 2.103 124.923 122.820 -0.001 0.000 2.440 119 A HA 0.099 4.420 4.320 0.000 0.000 0.251 119 A C 0.394 177.988 177.584 0.017 0.000 1.089 119 A CA -0.217 51.828 52.037 0.014 0.000 0.779 119 A CB 0.182 19.202 19.000 0.034 0.000 1.022 119 A HN 0.506 nan 8.150 nan 0.000 0.492 120 K N 1.659 122.067 120.400 0.012 0.000 2.322 120 K HA 0.112 4.432 4.320 0.000 0.000 0.283 120 K C 0.309 176.918 176.600 0.016 0.000 1.042 120 K CA -0.223 56.070 56.287 0.010 0.000 0.958 120 K CB 0.887 33.388 32.500 0.002 0.000 0.984 120 K HN 0.725 nan 8.250 nan 0.000 0.473 121 R N 2.804 123.314 120.500 0.017 0.000 2.345 121 R HA 0.012 4.352 4.340 0.000 0.000 0.331 121 R C -0.284 176.022 176.300 0.009 0.000 1.067 121 R CA 0.215 56.328 56.100 0.021 0.000 0.962 121 R CB 0.071 30.385 30.300 0.023 0.000 0.987 121 R HN 0.759 nan 8.270 nan 0.000 0.451 122 T N -0.070 114.487 114.554 0.004 0.000 2.831 122 T HA 0.390 4.740 4.350 0.000 0.000 0.287 122 T C 1.198 175.890 174.700 -0.014 0.000 1.070 122 T CA -0.340 61.753 62.100 -0.013 0.000 1.010 122 T CB 1.461 70.311 68.868 -0.030 0.000 1.264 122 T HN 0.531 nan 8.240 nan 0.000 0.532 123 R N -0.398 120.083 120.500 -0.032 0.000 2.285 123 R HA 0.479 4.820 4.340 0.000 0.000 0.213 123 R C 2.109 178.382 176.300 -0.044 0.000 1.068 123 R CA 1.638 57.721 56.100 -0.029 0.000 1.004 123 R CB -1.608 28.672 30.300 -0.034 0.000 0.873 123 R HN 1.007 nan 8.270 nan 0.000 0.467 124 A N -0.856 121.913 122.820 -0.084 0.000 2.252 124 A HA 0.501 4.821 4.320 0.000 0.000 0.213 124 A C 0.191 177.770 177.584 -0.008 0.000 1.188 124 A CA 0.478 52.448 52.037 -0.112 0.000 0.863 124 A CB 0.658 19.450 19.000 -0.347 0.000 0.893 124 A HN 0.257 nan 8.150 nan 0.000 0.495 125 V N 2.174 122.096 119.914 0.013 0.000 2.398 125 V HA 0.520 4.640 4.120 0.000 0.000 0.282 125 V C -0.842 175.298 176.094 0.076 0.000 1.014 125 V CA -0.638 61.696 62.300 0.057 0.000 0.838 125 V CB 1.041 32.891 31.823 0.045 0.000 1.018 125 V HN 0.388 nan 8.190 nan 0.000 0.432 126 R N 4.817 125.389 120.500 0.121 0.000 2.698 126 R HA 0.558 4.898 4.340 0.000 0.000 0.275 126 R C -3.046 173.385 176.300 0.219 0.000 1.001 126 R CA -1.806 54.379 56.100 0.142 0.000 0.896 126 R CB 3.297 33.676 30.300 0.131 0.000 1.218 126 R HN 0.322 nan 8.270 nan 0.000 0.462 127 P HA 0.217 nan 4.420 nan 0.000 0.276 127 P C -0.686 176.729 177.300 0.192 0.000 1.244 127 P CA -0.686 62.539 63.100 0.208 0.000 0.801 127 P CB 0.935 32.720 31.700 0.141 0.000 1.006 128 L N 2.707 124.017 121.223 0.146 0.000 2.264 128 L HA 0.354 4.695 4.340 0.000 0.000 0.289 128 L C 0.078 176.948 176.870 0.000 0.000 1.044 128 L CA -0.546 54.234 54.840 -0.099 0.000 0.807 128 L CB -0.183 41.593 42.059 -0.471 0.000 1.192 128 L HN 0.192 nan 8.230 nan 0.000 0.425 129 N N 4.517 123.198 118.700 -0.031 0.000 2.407 129 N HA 0.117 4.858 4.740 0.000 0.000 0.250 129 N C -0.408 175.108 175.510 0.011 0.000 1.236 129 N CA 0.160 53.211 53.050 0.001 0.000 0.879 129 N CB 0.438 38.917 38.487 -0.013 0.000 1.088 129 N HN 0.548 nan 8.380 nan 0.000 0.450 130 L N 2.932 124.183 121.223 0.047 0.000 2.464 130 L HA 0.308 4.648 4.340 0.000 0.000 0.264 130 L C -1.615 175.276 176.870 0.034 0.000 1.199 130 L CA -1.557 53.321 54.840 0.064 0.000 0.818 130 L CB -0.034 42.074 42.059 0.081 0.000 1.102 130 L HN 0.346 nan 8.230 nan 0.000 0.473 131 P HA 0.124 nan 4.420 nan 0.000 0.275 131 P C -0.926 176.389 177.300 0.024 0.000 1.228 131 P CA -0.550 62.564 63.100 0.024 0.000 0.786 131 P CB 0.479 32.197 31.700 0.030 0.000 0.927 132 R N 1.647 122.156 120.500 0.014 0.000 2.585 132 R HA 0.018 4.358 4.340 0.000 0.000 0.275 132 R C 2.081 178.390 176.300 0.015 0.000 1.018 132 R CA 0.410 56.518 56.100 0.012 0.000 1.072 132 R CB -0.544 29.760 30.300 0.007 0.000 0.953 132 R HN 0.603 nan 8.270 nan 0.000 0.419 133 R N 3.133 123.641 120.500 0.014 0.000 2.208 133 R HA -0.295 4.045 4.340 0.000 0.000 0.262 133 R C 1.423 177.728 176.300 0.008 0.000 1.166 133 R CA 2.678 58.785 56.100 0.012 0.000 0.987 133 R CB -1.492 28.813 30.300 0.008 0.000 0.887 133 R HN 0.911 nan 8.270 nan 0.000 0.459 134 N N -1.039 117.665 118.700 0.007 0.000 2.356 134 N HA 0.332 5.072 4.740 0.000 0.000 0.178 134 N C 0.884 176.397 175.510 0.005 0.000 1.075 134 N CA 0.444 53.497 53.050 0.005 0.000 0.889 134 N CB -0.085 38.404 38.487 0.004 0.000 0.999 134 N HN 0.632 nan 8.380 nan 0.000 0.464 135 A N 0.668 123.492 122.820 0.007 0.000 2.519 135 A HA 0.196 4.516 4.320 0.000 0.000 0.275 135 A C 0.182 177.769 177.584 0.006 0.000 1.082 135 A CA 0.819 52.859 52.037 0.006 0.000 0.841 135 A CB -1.895 17.109 19.000 0.007 0.000 0.984 135 A HN 0.742 nan 8.150 nan 0.000 0.531 136 H N 1.863 120.935 119.070 0.003 0.000 2.741 136 H HA 0.520 5.077 4.556 0.000 0.000 0.282 136 H C -0.134 175.194 175.328 0.001 0.000 1.122 136 H CA -0.053 55.997 56.048 0.004 0.000 1.293 136 H CB 0.625 30.389 29.762 0.003 0.000 1.415 136 H HN 1.073 nan 8.280 nan 0.000 0.472 137 V N 4.351 124.267 119.914 0.002 0.000 2.432 137 V HA 0.384 4.504 4.120 0.000 0.000 0.271 137 V C -0.372 175.722 176.094 -0.001 0.000 1.046 137 V CA -0.174 62.123 62.300 -0.005 0.000 0.945 137 V CB 0.416 32.233 31.823 -0.011 0.000 0.992 137 V HN 0.941 nan 8.190 nan 0.000 0.471 138 K N 6.975 127.371 120.400 -0.006 0.000 2.318 138 K HA 0.560 4.880 4.320 0.000 0.000 0.249 138 K C -2.764 173.832 176.600 -0.007 0.000 0.942 138 K CA -2.002 54.284 56.287 -0.001 0.000 0.808 138 K CB 1.728 34.227 32.500 -0.001 0.000 1.189 138 K HN 0.340 nan 8.250 nan 0.000 0.428 139 P HA -0.103 nan 4.420 nan 0.000 0.258 139 P C 0.531 177.824 177.300 -0.012 0.000 1.172 139 P CA 1.281 64.378 63.100 -0.005 0.000 0.762 139 P CB 0.370 32.072 31.700 0.004 0.000 0.764 140 G N 2.509 111.296 108.800 -0.021 0.000 2.352 140 G HA2 -0.160 3.800 3.960 0.000 0.000 0.204 140 G HA3 -0.160 3.800 3.960 0.000 0.000 0.204 140 G C -0.107 174.775 174.900 -0.030 0.000 1.004 140 G CA -0.472 44.615 45.100 -0.022 0.000 0.648 140 G HN 0.477 nan 8.290 nan 0.000 0.491 141 D N 1.876 122.256 120.400 -0.033 0.000 2.414 141 D HA 0.430 5.070 4.640 0.000 0.000 0.242 141 D C 0.403 176.668 176.300 -0.058 0.000 1.129 141 D CA 0.498 54.475 54.000 -0.037 0.000 0.885 141 D CB 0.818 41.596 40.800 -0.036 0.000 1.198 141 D HN 0.530 nan 8.370 nan 0.000 0.437 142 E N 1.039 121.206 120.200 -0.056 0.000 2.133 142 E HA 0.401 4.751 4.350 0.000 0.000 0.274 142 E C -0.681 175.863 176.600 -0.093 0.000 0.930 142 E CA -0.579 55.766 56.400 -0.092 0.000 0.770 142 E CB 1.158 30.806 29.700 -0.087 0.000 1.104 142 E HN 0.363 nan 8.360 nan 0.000 0.403 143 c N 2.193 120.702 118.600 -0.151 0.000 2.973 143 c HA 0.533 5.103 4.570 0.000 0.000 0.329 143 c C -0.921 173.049 174.090 -0.199 0.000 1.327 143 c CA -0.863 55.406 56.329 -0.100 0.000 1.632 143 c CB 0.714 43.157 42.510 -0.112 0.000 2.098 143 c HN 0.703 nan 8.230 nan 0.000 0.469 144 Y N -0.012 120.257 120.300 -0.051 0.000 2.429 144 Y HA 0.642 5.193 4.550 0.000 0.000 0.342 144 Y C 0.001 175.907 175.900 0.010 0.000 1.004 144 Y CA -0.496 57.597 58.100 -0.013 0.000 1.075 144 Y CB 1.572 40.036 38.460 0.007 0.000 1.214 144 Y HN 0.373 nan 8.280 nan 0.000 0.455 145 V N 2.503 122.535 119.914 0.196 0.000 2.628 145 V HA 0.923 5.043 4.120 0.000 0.000 0.306 145 V C -0.404 175.797 176.094 0.178 0.000 1.045 145 V CA -0.884 61.539 62.300 0.205 0.000 0.905 145 V CB 1.445 33.415 31.823 0.246 0.000 0.997 145 V HN 0.854 nan 8.190 nan 0.000 0.436 146 A N 2.166 125.069 122.820 0.139 0.000 2.454 146 A HA 1.075 5.395 4.320 0.000 0.000 0.302 146 A C -0.079 177.507 177.584 0.003 0.000 1.079 146 A CA -0.069 51.994 52.037 0.043 0.000 0.731 146 A CB 2.148 21.139 19.000 -0.016 0.000 1.299 146 A HN 1.703 nan 8.150 nan 0.000 0.413 147 G N -1.075 107.657 108.800 -0.114 0.000 2.349 147 G HA2 0.414 4.375 3.960 0.000 0.000 0.294 147 G HA3 0.414 4.375 3.960 0.000 0.000 0.294 147 G C -0.844 173.997 174.900 -0.099 0.000 1.380 147 G CA -0.462 44.604 45.100 -0.057 0.000 0.811 147 G HN 0.721 nan 8.290 nan 0.000 0.519 148 W N 0.931 122.398 121.300 0.278 0.000 2.991 148 W HA 0.351 5.011 4.660 0.000 0.000 0.391 148 W C 1.216 177.971 176.519 0.394 0.000 1.054 148 W CA -0.126 57.395 57.345 0.293 0.000 1.856 148 W CB 0.846 30.467 29.460 0.268 0.000 1.132 148 W HN 0.828 nan 8.180 nan 0.000 0.601 149 G N 1.811 110.886 108.800 0.459 0.000 2.750 149 G HA2 0.008 3.969 3.960 0.000 0.000 0.250 149 G HA3 0.008 3.969 3.960 0.000 0.000 0.250 149 G C 0.321 175.429 174.900 0.348 0.000 1.230 149 G CA -0.394 44.919 45.100 0.355 0.000 0.883 149 G HN -0.034 nan 8.290 nan 0.000 0.573 150 K N -1.029 119.570 120.400 0.331 0.000 2.559 150 K HA 0.031 4.351 4.320 0.000 0.000 0.279 150 K C 1.003 177.619 176.600 0.027 0.000 0.967 150 K CA -0.338 56.023 56.287 0.123 0.000 1.000 150 K CB 1.086 33.582 32.500 -0.006 0.000 0.890 150 K HN 0.149 nan 8.250 nan 0.000 0.501 151 V N 1.254 121.144 119.914 -0.040 0.000 2.795 151 V HA -0.070 4.050 4.120 0.000 0.000 0.243 151 V C 0.693 176.771 176.094 -0.026 0.000 1.069 151 V CA 1.355 63.605 62.300 -0.082 0.000 1.089 151 V CB 0.551 32.266 31.823 -0.180 0.000 0.756 151 V HN 1.021 nan 8.190 nan 0.000 0.471 152 T N -2.975 111.564 114.554 -0.024 0.000 2.908 152 T HA 0.442 4.792 4.350 0.000 0.000 0.290 152 T C -2.108 172.583 174.700 -0.015 0.000 1.034 152 T CA -1.923 60.171 62.100 -0.010 0.000 1.010 152 T CB 1.773 70.635 68.868 -0.010 0.000 1.068 152 T HN -0.058 nan 8.240 nan 0.000 0.481 153 P HA 0.129 nan 4.420 nan 0.000 0.222 153 P C 0.792 178.081 177.300 -0.019 0.000 1.147 153 P CA 1.445 64.547 63.100 0.003 0.000 0.790 153 P CB -0.147 31.564 31.700 0.018 0.000 0.780 154 D N -1.085 119.296 120.400 -0.031 0.000 2.623 154 D HA 0.410 5.050 4.640 0.000 0.000 0.252 154 D C 0.762 177.021 176.300 -0.069 0.000 1.294 154 D CA -0.009 53.962 54.000 -0.047 0.000 0.824 154 D CB 0.140 40.923 40.800 -0.029 0.000 1.070 154 D HN 0.178 nan 8.370 nan 0.000 0.487 155 G N -0.482 108.269 108.800 -0.083 0.000 2.491 155 G HA2 0.517 4.477 3.960 0.000 0.000 0.327 155 G HA3 0.517 4.477 3.960 0.000 0.000 0.327 155 G C -0.230 174.569 174.900 -0.168 0.000 1.189 155 G CA -0.278 44.766 45.100 -0.092 0.000 0.956 155 G HN 0.242 nan 8.290 nan 0.000 0.491 156 E N -0.866 119.250 120.200 -0.140 0.000 2.374 156 E HA 0.348 4.698 4.350 0.000 0.000 0.260 156 E C -0.348 176.169 176.600 -0.138 0.000 1.101 156 E CA -0.225 56.061 56.400 -0.189 0.000 0.907 156 E CB 0.458 30.117 29.700 -0.067 0.000 1.014 156 E HN 0.274 nan 8.360 nan 0.000 0.427 157 F N 3.337 123.331 119.950 0.073 0.000 2.578 157 F HA 0.108 4.635 4.527 -0.000 0.000 0.376 157 F C -1.268 174.577 175.800 0.074 0.000 1.085 157 F CA -1.377 56.694 58.000 0.118 0.000 1.260 157 F CB 0.128 39.260 39.000 0.220 0.000 1.095 157 F HN 0.319 nan 8.300 nan 0.000 0.573 158 P HA 0.083 nan 4.420 nan 0.000 0.272 158 P C -0.217 177.191 177.300 0.180 0.000 1.223 158 P CA -0.388 62.794 63.100 0.136 0.000 0.784 158 P CB 1.090 32.769 31.700 -0.036 0.000 0.923 159 K N -0.149 120.325 120.400 0.123 0.000 2.217 159 K HA 0.008 4.328 4.320 0.000 0.000 0.202 159 K C 0.968 177.625 176.600 0.095 0.000 1.051 159 K CA 1.141 57.466 56.287 0.065 0.000 0.952 159 K CB -0.097 32.421 32.500 0.031 0.000 0.736 159 K HN 0.671 nan 8.250 nan 0.000 0.453 160 T N -1.192 113.441 114.554 0.131 0.000 2.885 160 T HA 0.352 4.703 4.350 0.000 0.000 0.285 160 T C -0.434 174.254 174.700 -0.020 0.000 1.019 160 T CA -1.086 60.969 62.100 -0.074 0.000 1.010 160 T CB 1.637 70.348 68.868 -0.262 0.000 1.022 160 T HN -0.111 nan 8.240 nan 0.000 0.466 161 L N 3.195 124.158 121.223 -0.435 0.000 2.513 161 L HA 0.281 4.622 4.340 0.000 0.000 0.272 161 L C -0.428 176.279 176.870 -0.271 0.000 1.187 161 L CA 0.754 55.165 54.840 -0.715 0.000 0.895 161 L CB -0.802 40.774 42.059 -0.806 0.000 1.147 161 L HN 0.759 nan 8.230 nan 0.000 0.483 162 H N 2.914 121.800 119.070 -0.307 0.000 2.615 162 H HA 0.701 5.257 4.556 0.000 0.000 0.346 162 H C -0.635 174.646 175.328 -0.078 0.000 1.200 162 H CA -0.558 55.419 56.048 -0.117 0.000 1.264 162 H CB 1.374 31.111 29.762 -0.042 0.000 1.699 162 H HN 0.672 nan 8.280 nan 0.000 0.567 163 E N 0.285 120.539 120.200 0.089 0.000 2.343 163 E HA 0.569 4.919 4.350 0.000 0.000 0.278 163 E C -1.771 174.934 176.600 0.174 0.000 0.910 163 E CA -0.960 55.518 56.400 0.131 0.000 0.757 163 E CB 2.406 32.180 29.700 0.124 0.000 1.218 163 E HN 0.296 nan 8.360 nan 0.000 0.435 164 V N 1.890 121.907 119.914 0.171 0.000 2.876 164 V HA 0.475 4.595 4.120 0.000 0.000 0.312 164 V C -1.187 174.831 176.094 -0.126 0.000 1.085 164 V CA -0.830 61.510 62.300 0.066 0.000 0.945 164 V CB 2.086 33.938 31.823 0.048 0.000 1.017 164 V HN 0.774 nan 8.190 nan 0.000 0.428 165 K N 5.399 125.585 120.400 -0.357 0.000 2.227 165 K HA 0.655 4.975 4.320 0.000 0.000 0.280 165 K C -1.426 174.976 176.600 -0.329 0.000 1.041 165 K CA -0.418 55.440 56.287 -0.715 0.000 0.905 165 K CB 0.768 32.849 32.500 -0.698 0.000 1.068 165 K HN 0.658 nan 8.250 nan 0.000 0.470 166 L N 2.556 123.606 121.223 -0.288 0.000 2.354 166 L HA 0.419 4.760 4.340 0.000 0.000 0.264 166 L C -0.436 176.339 176.870 -0.157 0.000 1.008 166 L CA -1.052 53.690 54.840 -0.163 0.000 0.819 166 L CB 2.412 44.408 42.059 -0.105 0.000 1.339 166 L HN 0.582 nan 8.230 nan 0.000 0.420 167 T N 1.291 115.781 114.554 -0.107 0.000 2.756 167 T HA 0.333 4.683 4.350 0.000 0.000 0.290 167 T C 0.034 174.686 174.700 -0.080 0.000 0.985 167 T CA -0.434 61.612 62.100 -0.089 0.000 0.955 167 T CB 1.415 70.246 68.868 -0.062 0.000 0.930 167 T HN 0.193 nan 8.240 nan 0.000 0.451 168 V N 5.060 124.920 119.914 -0.089 0.000 2.617 168 V HA 0.026 4.146 4.120 0.000 0.000 0.304 168 V C 0.629 176.699 176.094 -0.039 0.000 1.040 168 V CA 0.048 62.303 62.300 -0.074 0.000 1.149 168 V CB 0.278 32.061 31.823 -0.068 0.000 0.914 168 V HN 0.740 nan 8.190 nan 0.000 0.487 169 Q N 2.531 122.315 119.800 -0.026 0.000 2.180 169 Q HA 0.321 4.662 4.340 0.000 0.000 0.241 169 Q C 0.013 176.013 176.000 -0.000 0.000 0.970 169 Q CA -0.687 55.106 55.803 -0.017 0.000 0.919 169 Q CB 0.915 29.638 28.738 -0.024 0.000 1.222 169 Q HN 0.570 nan 8.270 nan 0.000 0.482 170 K N 1.461 121.862 120.400 0.001 0.000 2.448 170 K HA -0.010 4.310 4.320 0.000 0.000 0.278 170 K C 0.746 177.364 176.600 0.029 0.000 1.009 170 K CA -0.130 56.169 56.287 0.020 0.000 0.995 170 K CB 0.081 32.589 32.500 0.014 0.000 0.917 170 K HN 0.504 nan 8.250 nan 0.000 0.481 171 D N 1.904 122.358 120.400 0.089 0.000 2.170 171 D HA -0.206 4.434 4.640 0.000 0.000 0.193 171 D C 1.816 178.178 176.300 0.103 0.000 1.004 171 D CA 1.711 55.821 54.000 0.183 0.000 0.860 171 D CB 0.043 41.001 40.800 0.263 0.000 0.931 171 D HN 0.484 nan 8.370 nan 0.000 0.448 172 Q N 0.165 120.007 119.800 0.070 0.000 2.197 172 Q HA -0.122 4.219 4.340 0.000 0.000 0.207 172 Q C 2.348 178.346 176.000 -0.004 0.000 0.984 172 Q CA 0.559 56.388 55.803 0.043 0.000 0.869 172 Q CB -0.348 28.407 28.738 0.029 0.000 0.906 172 Q HN 0.232 nan 8.270 nan 0.000 0.426 173 V N -0.983 118.908 119.914 -0.039 0.000 2.261 173 V HA -0.307 3.813 4.120 0.000 0.000 0.246 173 V C 2.145 178.164 176.094 -0.124 0.000 1.047 173 V CA 1.777 64.033 62.300 -0.073 0.000 1.015 173 V CB -0.665 31.120 31.823 -0.064 0.000 0.642 173 V HN 0.451 nan 8.190 nan 0.000 0.446 174 c N -0.230 118.232 118.600 -0.230 0.000 2.448 174 c HA -0.048 4.522 4.570 0.000 0.000 0.280 174 c C 2.633 176.666 174.090 -0.095 0.000 1.398 174 c CA 0.440 56.599 56.329 -0.283 0.000 1.774 174 c CB -1.064 40.909 42.510 -0.896 0.000 1.888 174 c HN 0.619 nan 8.230 nan 0.000 0.519 175 E N 0.287 120.490 120.200 0.004 0.000 2.106 175 E HA -0.171 4.180 4.350 0.000 0.000 0.192 175 E C 2.313 178.966 176.600 0.087 0.000 0.984 175 E CA 1.266 57.783 56.400 0.194 0.000 0.806 175 E CB -0.180 29.642 29.700 0.203 0.000 0.750 175 E HN 0.532 nan 8.360 nan 0.000 0.458 176 S N 0.510 116.213 115.700 0.006 0.000 2.348 176 S HA -0.223 4.247 4.470 0.000 0.000 0.221 176 S C 2.052 176.595 174.600 -0.096 0.000 1.033 176 S CA 1.575 59.754 58.200 -0.035 0.000 1.010 176 S CB -0.039 63.130 63.200 -0.052 0.000 0.891 176 S HN 0.087 nan 8.310 nan 0.000 0.442 177 Q N -0.292 119.386 119.800 -0.204 0.000 2.123 177 Q HA 0.133 4.474 4.340 0.000 0.000 0.199 177 Q C 0.673 176.341 176.000 -0.553 0.000 0.966 177 Q CA 1.606 57.128 55.803 -0.469 0.000 0.845 177 Q CB -0.172 28.106 28.738 -0.766 0.000 0.907 177 Q HN 0.635 nan 8.270 nan 0.000 0.439 178 F N -0.222 119.758 119.950 0.050 0.000 2.683 178 F HA 0.376 4.903 4.527 0.000 0.000 0.306 178 F C 0.589 176.458 175.800 0.114 0.000 1.102 178 F CA 0.051 58.117 58.000 0.110 0.000 1.244 178 F CB -0.848 38.292 39.000 0.233 0.000 1.029 178 F HN -0.037 nan 8.300 nan 0.000 0.545 179 Q N 1.246 121.165 119.800 0.199 0.000 3.555 179 Q HA 0.211 4.551 4.340 0.000 0.000 0.401 179 Q C 1.036 177.127 176.000 0.153 0.000 1.052 179 Q CA 1.035 56.933 55.803 0.159 0.000 1.214 179 Q CB -1.821 26.966 28.738 0.082 0.000 1.150 179 Q HN 1.326 nan 8.270 nan 0.000 0.509 180 S N 0.214 116.004 115.700 0.150 0.000 3.672 180 S HA -0.062 4.408 4.470 0.000 0.000 0.319 180 S C 1.069 175.721 174.600 0.086 0.000 1.151 180 S CA 1.326 59.582 58.200 0.093 0.000 0.911 180 S CB -1.778 61.454 63.200 0.052 0.000 0.939 180 S HN 1.839 nan 8.310 nan 0.000 0.524 181 S N -1.942 113.853 115.700 0.158 0.000 2.648 181 S HA 0.315 4.785 4.470 0.000 0.000 0.270 181 S C 0.103 174.847 174.600 0.240 0.000 1.082 181 S CA 0.000 58.262 58.200 0.103 0.000 1.116 181 S CB 0.277 63.477 63.200 0.000 0.000 1.040 181 S HN 0.850 nan 8.310 nan 0.000 0.572 182 Y N 3.962 124.383 120.300 0.201 0.000 2.336 182 Y HA 0.591 5.141 4.550 0.000 0.000 0.335 182 Y C -0.289 175.684 175.900 0.122 0.000 1.046 182 Y CA -0.821 57.394 58.100 0.191 0.000 1.198 182 Y CB 0.427 39.031 38.460 0.241 0.000 1.182 182 Y HN 0.008 nan 8.280 nan 0.000 0.502 183 N N 5.604 123.941 118.700 -0.604 0.000 2.524 183 N HA 0.152 4.892 4.740 0.000 0.000 0.261 183 N C 0.382 175.489 175.510 -0.672 0.000 0.998 183 N CA -0.603 52.178 53.050 -0.449 0.000 0.915 183 N CB 0.881 39.254 38.487 -0.190 0.000 1.187 183 N HN 0.911 nan 8.380 nan 0.000 0.507 184 R N 2.564 122.745 120.500 -0.531 0.000 2.280 184 R HA 0.131 4.472 4.340 0.000 0.000 0.207 184 R C 1.021 177.228 176.300 -0.154 0.000 1.043 184 R CA 1.283 57.176 56.100 -0.346 0.000 1.006 184 R CB 0.087 30.354 30.300 -0.056 0.000 0.885 184 R HN 0.306 nan 8.270 nan 0.000 0.467 185 A N 1.623 124.354 122.820 -0.149 0.000 2.115 185 A HA -0.022 4.299 4.320 0.000 0.000 0.211 185 A C 1.592 179.118 177.584 -0.098 0.000 1.169 185 A CA 0.583 52.562 52.037 -0.097 0.000 0.787 185 A CB -0.214 18.731 19.000 -0.092 0.000 0.858 185 A HN 0.619 nan 8.150 nan 0.000 0.474 186 N N -0.632 118.014 118.700 -0.090 0.000 2.159 186 N HA 0.097 4.837 4.740 0.000 0.000 0.217 186 N C -0.533 175.046 175.510 0.114 0.000 1.223 186 N CA -0.003 53.043 53.050 -0.006 0.000 0.896 186 N CB 0.711 39.202 38.487 0.007 0.000 1.064 186 N HN 0.424 nan 8.380 nan 0.000 0.518 187 E N 0.599 120.808 120.200 0.015 0.000 2.367 187 E HA 0.521 4.871 4.350 0.000 0.000 0.273 187 E C -1.079 175.636 176.600 0.191 0.000 0.903 187 E CA -0.707 55.755 56.400 0.103 0.000 0.764 187 E CB 2.820 32.550 29.700 0.050 0.000 1.252 187 E HN 0.116 nan 8.360 nan 0.000 0.446 188 I N 0.769 121.514 120.570 0.291 0.000 2.562 188 I HA 0.345 4.515 4.170 0.000 0.000 0.301 188 I C -0.553 175.748 176.117 0.307 0.000 1.003 188 I CA -0.999 60.466 61.300 0.274 0.000 1.127 188 I CB 1.645 39.720 38.000 0.124 0.000 1.304 188 I HN 0.443 nan 8.210 nan 0.000 0.446 189 c N 6.662 125.374 118.600 0.186 0.000 2.255 189 c HA 0.725 5.295 4.570 0.000 0.000 0.326 189 c C -0.136 173.969 174.090 0.025 0.000 1.258 189 c CA -0.177 56.165 56.329 0.022 0.000 1.676 189 c CB -0.352 42.067 42.510 -0.152 0.000 2.314 189 c HN 0.554 nan 8.230 nan 0.000 0.509 190 V N 5.790 125.747 119.914 0.070 0.000 2.656 190 V HA 0.960 5.080 4.120 0.000 0.000 0.307 190 V C 0.432 176.566 176.094 0.067 0.000 1.051 190 V CA 0.547 62.846 62.300 -0.001 0.000 0.893 190 V CB 1.243 32.946 31.823 -0.201 0.000 0.999 190 V HN 1.464 nan 8.190 nan 0.000 0.426 191 G N 3.849 112.657 108.800 0.013 0.000 2.784 191 G HA2 0.080 4.040 3.960 0.000 0.000 0.686 191 G HA3 0.080 4.040 3.960 0.000 0.000 0.686 191 G C -0.578 174.333 174.900 0.018 0.000 1.156 191 G CA -0.019 45.098 45.100 0.028 0.000 0.757 191 G HN 1.082 nan 8.290 nan 0.000 0.642 192 D N -1.182 119.222 120.400 0.006 0.000 2.525 192 D HA 0.366 5.006 4.640 0.000 0.000 0.231 192 D C 0.778 177.081 176.300 0.004 0.000 1.216 192 D CA 0.564 54.564 54.000 0.001 0.000 0.813 192 D CB 0.704 41.498 40.800 -0.010 0.000 1.108 192 D HN 0.722 nan 8.370 nan 0.000 0.524 193 S N -0.388 115.319 115.700 0.012 0.000 2.437 193 S HA 0.511 4.982 4.470 0.000 0.000 0.305 193 S C 1.159 175.775 174.600 0.025 0.000 1.109 193 S CA -0.157 58.050 58.200 0.013 0.000 1.099 193 S CB 1.196 64.401 63.200 0.008 0.000 1.004 193 S HN 0.255 nan 8.310 nan 0.000 0.475 194 K N 3.783 124.195 120.400 0.021 0.000 2.515 194 K HA 0.131 4.451 4.320 0.000 0.000 0.196 194 K C 1.239 177.859 176.600 0.033 0.000 1.038 194 K CA 1.565 57.869 56.287 0.027 0.000 0.967 194 K CB -0.796 31.715 32.500 0.018 0.000 0.780 194 K HN 0.841 nan 8.250 nan 0.000 0.483 195 I N -0.884 119.703 120.570 0.029 0.000 3.339 195 I HA 0.083 4.253 4.170 0.000 0.000 0.285 195 I C 0.486 176.625 176.117 0.036 0.000 1.201 195 I CA 0.120 61.438 61.300 0.029 0.000 1.434 195 I CB 0.628 38.641 38.000 0.021 0.000 1.152 195 I HN 0.076 nan 8.210 nan 0.000 0.443 196 K N 0.951 121.373 120.400 0.036 0.000 2.110 196 K HA 0.688 5.008 4.320 0.000 0.000 0.263 196 K C -0.193 176.445 176.600 0.063 0.000 0.975 196 K CA -0.302 56.010 56.287 0.042 0.000 0.895 196 K CB 1.733 34.247 32.500 0.024 0.000 1.060 196 K HN 0.154 nan 8.250 nan 0.000 0.448 197 G N -0.074 108.770 108.800 0.074 0.000 2.313 197 G HA2 0.416 4.377 3.960 0.000 0.000 0.296 197 G HA3 0.416 4.377 3.960 0.000 0.000 0.296 197 G C -1.732 173.215 174.900 0.077 0.000 1.356 197 G CA -0.681 44.482 45.100 0.104 0.000 0.833 197 G HN 0.628 nan 8.290 nan 0.000 0.552 198 A N -0.056 122.799 122.820 0.058 0.000 2.425 198 A HA 0.697 5.017 4.320 0.000 0.000 0.249 198 A C 0.820 178.303 177.584 -0.168 0.000 1.084 198 A CA 0.798 52.771 52.037 -0.107 0.000 0.781 198 A CB 0.765 19.583 19.000 -0.304 0.000 1.019 198 A HN 1.898 nan 8.150 nan 0.000 0.490 199 S N 1.535 117.136 115.700 -0.164 0.000 2.499 199 S HA 0.577 5.047 4.470 0.000 0.000 0.279 199 S C -0.490 174.001 174.600 -0.181 0.000 1.219 199 S CA -0.449 57.706 58.200 -0.077 0.000 1.062 199 S CB -0.247 62.964 63.200 0.018 0.000 0.978 199 S HN 0.382 nan 8.310 nan 0.000 0.489 200 F N 3.774 123.759 119.950 0.059 0.000 2.418 200 F HA 0.320 4.847 4.527 0.000 0.000 0.341 200 F C 1.436 177.264 175.800 0.047 0.000 1.120 200 F CA 0.590 58.620 58.000 0.050 0.000 1.232 200 F CB 0.709 39.733 39.000 0.040 0.000 1.175 200 F HN 0.848 nan 8.300 nan 0.000 0.569 201 E N 0.413 120.839 120.200 0.376 0.000 4.027 201 E HA -0.343 4.007 4.350 0.000 0.000 0.194 201 E C 1.414 178.003 176.600 -0.018 0.000 1.213 201 E CA 2.125 58.652 56.400 0.212 0.000 2.285 201 E CB -0.887 28.907 29.700 0.158 0.000 1.825 201 E HN 0.722 nan 8.360 nan 0.000 0.363 202 E N 0.649 120.745 120.200 -0.174 0.000 2.219 202 E HA -0.128 4.222 4.350 0.000 0.000 0.198 202 E C 1.179 177.678 176.600 -0.168 0.000 0.998 202 E CA 1.529 57.655 56.400 -0.457 0.000 0.818 202 E CB -0.134 29.131 29.700 -0.724 0.000 0.741 202 E HN 0.352 nan 8.360 nan 0.000 0.477 203 D N -0.266 120.056 120.400 -0.131 0.000 2.349 203 D HA 0.063 4.703 4.640 0.000 0.000 0.215 203 D C -0.033 176.203 176.300 -0.107 0.000 1.016 203 D CA 0.192 54.135 54.000 -0.096 0.000 0.870 203 D CB 0.081 40.764 40.800 -0.196 0.000 0.917 203 D HN -0.024 nan 8.370 nan 0.000 0.524 204 S N -0.675 114.970 115.700 -0.091 0.000 2.559 204 S HA 0.303 4.773 4.470 0.000 0.000 0.282 204 S C 1.636 176.281 174.600 0.074 0.000 1.336 204 S CA 0.592 58.825 58.200 0.054 0.000 1.037 204 S CB 0.984 64.333 63.200 0.248 0.000 0.853 204 S HN 0.425 nan 8.310 nan 0.000 0.523 205 G N 1.102 109.956 108.800 0.090 0.000 2.234 205 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 205 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 205 G C 0.390 175.478 174.900 0.313 0.000 0.987 205 G CA 0.001 45.191 45.100 0.151 0.000 0.625 205 G HN 1.164 nan 8.290 nan 0.000 0.532 206 G N 0.807 109.782 108.800 0.292 0.000 2.507 206 G HA2 0.633 4.593 3.960 0.000 0.000 0.271 206 G HA3 0.633 4.593 3.960 0.000 0.000 0.271 206 G C -2.003 173.113 174.900 0.360 0.000 1.189 206 G CA -0.440 44.885 45.100 0.375 0.000 0.859 206 G HN 0.311 nan 8.290 nan 0.000 0.542 207 P HA 0.221 nan 4.420 nan 0.000 0.284 207 P C -0.756 176.577 177.300 0.055 0.000 1.253 207 P CA -0.642 62.358 63.100 -0.166 0.000 0.800 207 P CB 1.894 33.123 31.700 -0.786 0.000 0.961 208 L N 4.631 125.894 121.223 0.067 0.000 2.259 208 L HA 0.229 4.569 4.340 0.000 0.000 0.288 208 L C -0.624 176.185 176.870 -0.102 0.000 1.051 208 L CA -0.463 54.364 54.840 -0.023 0.000 0.824 208 L CB 0.494 42.385 42.059 -0.280 0.000 1.206 208 L HN 0.050 nan 8.230 nan 0.000 0.429 209 V N 5.229 125.112 119.914 -0.053 0.000 2.372 209 V HA 0.249 4.369 4.120 0.000 0.000 0.261 209 V C -0.019 176.067 176.094 -0.014 0.000 1.055 209 V CA -0.339 61.921 62.300 -0.067 0.000 0.930 209 V CB 0.214 32.027 31.823 -0.017 0.000 1.031 209 V HN 0.848 nan 8.190 nan 0.000 0.479 210 c N 3.220 121.790 118.600 -0.050 0.000 2.456 210 c HA 0.432 5.003 4.570 0.000 0.000 0.325 210 c C 0.939 175.015 174.090 -0.023 0.000 1.217 210 c CA -1.220 55.093 56.329 -0.026 0.000 1.687 210 c CB 1.285 43.768 42.510 -0.044 0.000 2.270 210 c HN 0.818 nan 8.230 nan 0.000 0.499 211 K N 1.718 122.116 120.400 -0.003 0.000 3.415 211 K HA -0.232 4.088 4.320 0.000 0.000 0.271 211 K C 0.600 177.189 176.600 -0.018 0.000 0.876 211 K CA 1.132 57.416 56.287 -0.004 0.000 0.670 211 K CB -1.821 30.676 32.500 -0.005 0.000 1.510 211 K HN 0.944 nan 8.250 nan 0.000 0.455 212 R N -4.277 116.207 120.500 -0.026 0.000 3.951 212 R HA -0.243 4.097 4.340 0.000 0.000 0.352 212 R C 0.136 176.384 176.300 -0.085 0.000 1.178 212 R CA 1.260 57.333 56.100 -0.045 0.000 0.949 212 R CB -1.949 28.338 30.300 -0.022 0.000 1.452 212 R HN 0.948 nan 8.270 nan 0.000 0.540 213 A N -0.194 122.566 122.820 -0.100 0.000 2.527 213 A HA 0.847 5.167 4.320 0.000 0.000 0.293 213 A C -0.504 176.974 177.584 -0.176 0.000 1.117 213 A CA -0.126 51.838 52.037 -0.121 0.000 0.723 213 A CB 1.466 20.432 19.000 -0.056 0.000 1.313 213 A HN 0.371 nan 8.150 nan 0.000 0.411 214 A N 0.650 123.347 122.820 -0.205 0.000 2.655 214 A HA 0.500 4.820 4.320 0.000 0.000 0.297 214 A C 1.162 178.701 177.584 -0.075 0.000 1.461 214 A CA 0.495 52.376 52.037 -0.260 0.000 1.146 214 A CB -0.897 17.926 19.000 -0.296 0.000 1.108 214 A HN 1.895 nan 8.150 nan 0.000 0.550 215 A N 2.551 125.329 122.820 -0.071 0.000 1.935 215 A HA 0.468 4.788 4.320 0.000 0.000 0.214 215 A C 1.286 178.904 177.584 0.057 0.000 1.178 215 A CA 1.324 53.357 52.037 -0.006 0.000 0.640 215 A CB -0.152 18.826 19.000 -0.038 0.000 0.825 215 A HN 1.220 nan 8.150 nan 0.000 0.447 216 G N -1.632 107.207 108.800 0.065 0.000 2.730 216 G HA2 0.580 4.540 3.960 0.000 0.000 0.289 216 G HA3 0.580 4.540 3.960 0.000 0.000 0.289 216 G C -1.235 173.890 174.900 0.374 0.000 1.341 216 G CA -0.623 44.619 45.100 0.237 0.000 0.932 216 G HN 0.126 nan 8.290 nan 0.000 0.481 217 I N 0.834 121.693 120.570 0.480 0.000 2.468 217 I HA 0.199 4.370 4.170 0.000 0.000 0.285 217 I C -0.062 176.139 176.117 0.139 0.000 1.039 217 I CA -0.921 60.608 61.300 0.382 0.000 1.074 217 I CB 2.254 40.428 38.000 0.291 0.000 1.228 217 I HN 0.140 nan 8.210 nan 0.000 0.436 218 V N 5.149 124.996 119.914 -0.112 0.000 2.555 218 V HA -0.110 4.010 4.120 0.000 0.000 0.299 218 V C 0.980 177.013 176.094 -0.102 0.000 1.012 218 V CA 0.989 62.930 62.300 -0.598 0.000 1.180 218 V CB 0.433 32.050 31.823 -0.344 0.000 0.887 218 V HN 0.993 nan 8.190 nan 0.000 0.476 219 S N 4.205 119.873 115.700 -0.053 0.000 3.249 219 S HA 0.317 4.787 4.470 0.000 0.000 0.237 219 S C -0.022 174.719 174.600 0.234 0.000 1.007 219 S CA 0.353 58.687 58.200 0.223 0.000 0.811 219 S CB 0.473 63.752 63.200 0.131 0.000 0.832 219 S HN 0.843 nan 8.310 nan 0.000 0.573 220 Y N -0.980 119.202 120.300 -0.197 0.000 2.655 220 Y HA 0.846 5.397 4.550 0.001 0.000 0.336 220 Y C -0.169 175.229 175.900 -0.836 0.000 1.154 220 Y CA -0.654 56.987 58.100 -0.766 0.000 1.055 220 Y CB 0.766 38.873 38.460 -0.587 0.000 1.295 220 Y HN 0.317 nan 8.280 nan 0.000 0.465 221 G N 0.037 108.358 108.800 -0.798 0.000 2.870 221 G HA2 0.441 4.401 3.960 0.000 0.000 0.299 221 G HA3 0.441 4.401 3.960 0.000 0.000 0.299 221 G C -2.154 172.810 174.900 0.106 0.000 1.324 221 G CA -1.140 43.806 45.100 -0.258 0.000 0.808 221 G HN 0.800 nan 8.290 nan 0.000 0.535 222 Q N -0.408 119.553 119.800 0.268 0.000 2.245 222 Q HA 0.360 4.701 4.340 0.000 0.000 0.256 222 Q C 1.851 177.919 176.000 0.114 0.000 0.942 222 Q CA 0.203 56.159 55.803 0.255 0.000 0.896 222 Q CB 1.413 30.251 28.738 0.167 0.000 1.272 222 Q HN 0.777 nan 8.270 nan 0.000 0.442 223 T N -0.137 114.464 114.554 0.079 0.000 2.616 223 T HA -0.294 4.056 4.350 0.000 0.000 0.261 223 T C 0.475 175.206 174.700 0.051 0.000 1.105 223 T CA 2.159 64.287 62.100 0.046 0.000 1.159 223 T CB -0.886 67.999 68.868 0.028 0.000 0.856 223 T HN 0.780 nan 8.240 nan 0.000 0.449 224 D N 0.252 120.680 120.400 0.046 0.000 2.478 224 D HA 0.600 5.240 4.640 0.000 0.000 0.240 224 D C -0.079 176.247 176.300 0.043 0.000 1.364 224 D CA -0.148 53.881 54.000 0.048 0.000 0.987 224 D CB 0.985 41.804 40.800 0.032 0.000 1.328 224 D HN 0.973 nan 8.370 nan 0.000 0.584 225 G N -0.438 108.399 108.800 0.062 0.000 2.338 225 G HA2 0.656 4.616 3.960 0.000 0.000 0.295 225 G HA3 0.656 4.616 3.960 0.000 0.000 0.295 225 G C 0.827 175.794 174.900 0.112 0.000 1.461 225 G CA 0.949 46.108 45.100 0.099 0.000 0.817 225 G HN 1.872 nan 8.290 nan 0.000 0.556 226 S N -2.322 113.473 115.700 0.158 0.000 2.370 226 S HA 0.063 4.533 4.470 0.000 0.000 0.233 226 S C 0.803 175.494 174.600 0.153 0.000 1.258 226 S CA 2.409 60.703 58.200 0.156 0.000 1.695 226 S CB -1.425 61.838 63.200 0.106 0.000 2.249 226 S HN 2.787 nan 8.310 nan 0.000 0.639 227 A N 0.909 123.804 122.820 0.125 0.000 2.566 227 A HA 0.779 5.099 4.320 0.000 0.000 0.297 227 A C -2.982 174.647 177.584 0.076 0.000 1.059 227 A CA -0.866 51.237 52.037 0.110 0.000 0.691 227 A CB 1.223 20.266 19.000 0.073 0.000 1.282 227 A HN 0.348 nan 8.150 nan 0.000 0.401 228 P HA 0.477 nan 4.420 nan 0.000 0.276 228 P C -0.969 176.485 177.300 0.258 0.000 1.252 228 P CA -0.055 63.126 63.100 0.136 0.000 0.802 228 P CB 0.787 32.537 31.700 0.083 0.000 1.035 229 Q N -0.534 119.406 119.800 0.234 0.000 2.451 229 Q HA 0.577 4.918 4.340 0.000 0.000 0.281 229 Q C -1.211 174.836 176.000 0.077 0.000 1.099 229 Q CA -1.189 54.721 55.803 0.178 0.000 0.806 229 Q CB 2.464 31.386 28.738 0.307 0.000 1.419 229 Q HN 0.121 nan 8.270 nan 0.000 0.427 230 V N 2.094 121.831 119.914 -0.296 0.000 2.384 230 V HA 0.461 4.581 4.120 0.000 0.000 0.287 230 V C -1.033 174.979 176.094 -0.136 0.000 1.020 230 V CA -0.450 61.651 62.300 -0.331 0.000 0.850 230 V CB 0.466 31.624 31.823 -1.109 0.000 0.987 230 V HN 0.530 nan 8.190 nan 0.000 0.436 231 F N 1.399 121.335 119.950 -0.023 0.000 2.470 231 F HA 0.530 5.057 4.527 0.001 0.000 0.329 231 F C 1.002 176.858 175.800 0.092 0.000 1.072 231 F CA -0.675 57.362 58.000 0.061 0.000 0.989 231 F CB 1.570 40.618 39.000 0.080 0.000 1.193 231 F HN 0.330 nan 8.300 nan 0.000 0.481 232 T N 1.845 116.566 114.554 0.279 0.000 2.884 232 T HA 0.160 4.510 4.350 0.000 0.000 0.298 232 T C 0.233 175.108 174.700 0.292 0.000 0.998 232 T CA -0.472 61.769 62.100 0.234 0.000 1.124 232 T CB 0.276 69.209 68.868 0.109 0.000 0.931 232 T HN 0.452 nan 8.240 nan 0.000 0.531 233 R N 3.715 124.401 120.500 0.311 0.000 2.325 233 R HA 0.235 4.575 4.340 0.000 0.000 0.323 233 R C 0.898 177.400 176.300 0.336 0.000 1.177 233 R CA -0.264 55.987 56.100 0.252 0.000 1.018 233 R CB -0.264 30.130 30.300 0.157 0.000 1.070 233 R HN 0.520 nan 8.270 nan 0.000 0.495 234 V N 5.235 125.326 119.914 0.294 0.000 2.332 234 V HA -0.286 3.834 4.120 0.000 0.000 0.248 234 V C 2.071 178.325 176.094 0.268 0.000 1.055 234 V CA 1.692 64.189 62.300 0.328 0.000 1.038 234 V CB -0.612 31.367 31.823 0.259 0.000 0.651 234 V HN 0.727 nan 8.190 nan 0.000 0.450 235 L N 0.187 121.504 121.223 0.157 0.000 2.261 235 L HA -0.136 4.204 4.340 0.000 0.000 0.216 235 L C 2.324 179.220 176.870 0.044 0.000 1.114 235 L CA 1.953 56.848 54.840 0.092 0.000 0.777 235 L CB -0.621 41.468 42.059 0.051 0.000 0.910 235 L HN 0.265 nan 8.230 nan 0.000 0.440 236 S N -1.153 114.546 115.700 -0.002 0.000 2.453 236 S HA 0.025 4.495 4.470 0.000 0.000 0.231 236 S C 1.169 175.503 174.600 -0.442 0.000 1.005 236 S CA 0.981 59.014 58.200 -0.277 0.000 0.949 236 S CB -0.278 62.638 63.200 -0.472 0.000 0.774 236 S HN 0.520 nan 8.310 nan 0.000 0.510 237 F N -0.383 119.633 119.950 0.111 0.000 2.661 237 F HA 0.303 4.830 4.527 0.000 0.000 0.306 237 F C 1.626 177.582 175.800 0.260 0.000 1.094 237 F CA -0.286 57.837 58.000 0.205 0.000 1.254 237 F CB -0.142 38.983 39.000 0.208 0.000 1.040 237 F HN -0.078 nan 8.300 nan 0.000 0.562 238 V N -0.470 119.603 119.914 0.266 0.000 2.332 238 V HA -0.309 3.811 4.120 0.000 0.000 0.248 238 V C 2.255 178.437 176.094 0.148 0.000 1.055 238 V CA 2.437 64.849 62.300 0.186 0.000 1.038 238 V CB -0.786 31.105 31.823 0.113 0.000 0.651 238 V HN 0.339 nan 8.190 nan 0.000 0.450 239 S N -1.312 114.473 115.700 0.142 0.000 2.351 239 S HA -0.300 4.170 4.470 0.000 0.000 0.220 239 S C 1.500 176.189 174.600 0.148 0.000 1.035 239 S CA 1.995 60.263 58.200 0.112 0.000 1.031 239 S CB -0.654 62.609 63.200 0.106 0.000 0.928 239 S HN 0.765 nan 8.310 nan 0.000 0.433 240 W N 2.247 123.609 121.300 0.103 0.000 2.305 240 W HA -0.202 4.458 4.660 0.000 0.000 0.308 240 W C 1.762 178.327 176.519 0.076 0.000 1.226 240 W CA 1.371 58.792 57.345 0.125 0.000 1.253 240 W CB -0.595 29.037 29.460 0.286 0.000 1.146 240 W HN 0.228 nan 8.180 nan 0.000 0.507 241 I N 0.653 121.254 120.570 0.051 0.000 2.099 241 I HA -0.384 3.786 4.170 0.000 0.000 0.239 241 I C 2.545 178.444 176.117 -0.363 0.000 1.066 241 I CA 2.022 63.185 61.300 -0.227 0.000 1.324 241 I CB -0.673 37.350 38.000 0.038 0.000 1.037 241 I HN -0.081 nan 8.210 nan 0.000 0.401 242 K N 0.845 121.123 120.400 -0.202 0.000 2.032 242 K HA -0.225 4.095 4.320 0.000 0.000 0.209 242 K C 2.529 178.978 176.600 -0.252 0.000 1.048 242 K CA 2.061 58.224 56.287 -0.208 0.000 0.927 242 K CB -0.390 32.047 32.500 -0.105 0.000 0.712 242 K HN 0.310 nan 8.250 nan 0.000 0.441 243 K N 0.865 121.131 120.400 -0.223 0.000 2.147 243 K HA -0.108 4.212 4.320 0.000 0.000 0.205 243 K C 2.063 178.499 176.600 -0.274 0.000 1.049 243 K CA 2.111 58.279 56.287 -0.199 0.000 0.936 243 K CB -1.287 31.140 32.500 -0.121 0.000 0.722 243 K HN 0.225 nan 8.250 nan 0.000 0.446 244 T N 0.631 114.898 114.554 -0.478 0.000 2.985 244 T HA 0.079 4.429 4.350 0.000 0.000 0.266 244 T C 2.025 176.511 174.700 -0.356 0.000 1.076 244 T CA 1.170 62.982 62.100 -0.480 0.000 1.135 244 T CB -0.138 68.164 68.868 -0.943 0.000 0.890 244 T HN 0.412 nan 8.240 nan 0.000 0.480 245 M N 1.379 120.638 119.600 -0.568 0.000 2.349 245 M HA -0.024 4.456 4.480 0.000 0.000 0.266 245 M C 1.936 177.998 176.300 -0.397 0.000 1.076 245 M CA 0.820 55.596 55.300 -0.874 0.000 1.126 245 M CB 0.011 31.964 32.600 -1.079 0.000 1.392 245 M HN 0.140 nan 8.290 nan 0.000 0.440 246 K N -0.683 119.549 120.400 -0.279 0.000 2.596 246 K HA 0.092 4.412 4.320 0.000 0.000 0.211 246 K C -0.047 176.412 176.600 -0.236 0.000 1.046 246 K CA -0.131 56.025 56.287 -0.218 0.000 1.202 246 K CB -2.249 30.158 32.500 -0.156 0.000 0.925 246 K HN 0.635 nan 8.250 nan 0.000 0.486 247 H N 0.000 119.024 119.070 -0.077 0.000 2.539 247 H HA 0.000 4.556 4.556 0.001 0.000 0.296 247 H CA 0.000 56.012 56.048 -0.061 0.000 1.023 247 H CB 0.000 29.756 29.762 -0.011 0.000 1.292 247 H HN 0.000 nan 8.280 nan 0.000 0.496