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 1ia2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 L N 4.459 125.683 121.223 0.001 0.000 2.426 2 L HA 0.393 4.730 4.340 -0.005 0.000 0.271 2 L C -0.253 176.619 176.870 0.003 0.000 1.169 2 L CA 0.126 54.967 54.840 0.002 0.000 0.836 2 L CB 0.642 42.702 42.059 0.001 0.000 1.112 2 L HN 0.626 nan 8.230 nan 0.000 0.465 3 K N 3.167 123.569 120.400 0.004 0.000 2.426 3 K HA 0.527 4.845 4.320 -0.005 0.000 0.251 3 K C -2.354 174.250 176.600 0.007 0.000 0.941 3 K CA -1.649 54.642 56.287 0.006 0.000 0.808 3 K CB 1.902 34.406 32.500 0.006 0.000 1.265 3 K HN 0.389 nan 8.250 nan 0.000 0.432 4 P HA 0.096 nan 4.420 nan 0.000 0.274 4 P C -1.230 176.076 177.300 0.011 0.000 1.246 4 P CA -0.459 62.645 63.100 0.007 0.000 0.795 4 P CB 0.472 32.178 31.700 0.009 0.000 1.006 5 N N 0.066 118.767 118.700 0.003 0.000 2.501 5 N HA 0.377 5.114 4.740 -0.005 0.000 0.245 5 N C -1.289 174.213 175.510 -0.013 0.000 0.974 5 N CA -0.525 52.535 53.050 0.016 0.000 0.941 5 N CB 0.453 38.945 38.487 0.008 0.000 1.122 5 N HN 0.052 nan 8.380 nan 0.000 0.507 6 V N 1.725 121.656 119.914 0.029 0.000 2.604 6 V HA 0.904 5.021 4.120 -0.005 0.000 0.305 6 V C -0.266 175.862 176.094 0.056 0.000 1.043 6 V CA -0.862 61.440 62.300 0.003 0.000 0.888 6 V CB 1.322 33.165 31.823 0.034 0.000 0.995 6 V HN 0.734 nan 8.190 nan 0.000 0.429 7 A N 4.382 127.194 122.820 -0.013 0.000 2.498 7 A HA 0.905 5.222 4.320 -0.005 0.000 0.298 7 A C -1.089 176.581 177.584 0.145 0.000 1.075 7 A CA -0.606 51.477 52.037 0.077 0.000 0.714 7 A CB 1.355 20.373 19.000 0.030 0.000 1.299 7 A HN 0.736 nan 8.150 nan 0.000 0.407 8 I N 1.554 122.214 120.570 0.149 0.000 2.428 8 I HA 0.479 4.646 4.170 -0.005 0.000 0.296 8 I C -0.453 175.814 176.117 0.251 0.000 0.985 8 I CA -0.404 61.024 61.300 0.214 0.000 1.260 8 I CB 1.510 39.542 38.000 0.054 0.000 1.389 8 I HN 0.630 nan 8.210 nan 0.000 0.484 9 I N 7.072 127.862 120.570 0.367 0.000 2.499 9 I HA 0.645 4.812 4.170 -0.005 0.000 0.288 9 I C -1.570 174.719 176.117 0.288 0.000 1.048 9 I CA -0.446 61.056 61.300 0.336 0.000 1.062 9 I CB 1.702 39.958 38.000 0.427 0.000 1.238 9 I HN 0.377 nan 8.210 nan 0.000 0.426 10 V N 6.396 126.398 119.914 0.148 0.000 3.178 10 V HA 0.896 5.013 4.120 -0.005 0.000 0.302 10 V C -1.408 174.721 176.094 0.059 0.000 1.262 10 V CA -0.218 62.112 62.300 0.050 0.000 1.030 10 V CB 2.273 33.906 31.823 -0.317 0.000 1.074 10 V HN 0.858 nan 8.190 nan 0.000 0.438 11 A N 3.582 126.441 122.820 0.065 0.000 2.330 11 A HA 1.026 5.343 4.320 -0.005 0.000 0.313 11 A C -0.331 177.296 177.584 0.072 0.000 1.124 11 A CA 0.094 52.153 52.037 0.037 0.000 0.774 11 A CB 1.320 20.365 19.000 0.076 0.000 1.198 11 A HN 2.113 nan 8.150 nan 0.000 0.465 12 A N 1.707 124.491 122.820 -0.060 0.000 2.498 12 A HA 0.736 5.053 4.320 -0.005 0.000 0.298 12 A C -1.308 176.194 177.584 -0.136 0.000 1.075 12 A CA -0.530 51.495 52.037 -0.019 0.000 0.714 12 A CB 1.266 20.218 19.000 -0.080 0.000 1.299 12 A HN 1.570 nan 8.150 nan 0.000 0.407 13 L N 1.357 122.556 121.223 -0.040 0.000 2.264 13 L HA 0.445 4.783 4.340 -0.005 0.000 0.289 13 L C 0.091 176.979 176.870 0.031 0.000 1.044 13 L CA -0.023 54.780 54.840 -0.062 0.000 0.807 13 L CB 0.658 42.748 42.059 0.052 0.000 1.192 13 L HN 0.660 nan 8.230 nan 0.000 0.425 14 K N 6.428 126.836 120.400 0.013 0.000 2.202 14 K HA 0.304 4.621 4.320 -0.005 0.000 0.264 14 K C -1.734 174.900 176.600 0.056 0.000 1.010 14 K CA -1.274 55.034 56.287 0.035 0.000 0.940 14 K CB 0.836 33.353 32.500 0.029 0.000 0.983 14 K HN 0.508 nan 8.250 nan 0.000 0.475 15 P HA 0.009 nan 4.420 nan 0.000 0.239 15 P C 0.673 177.995 177.300 0.036 0.000 1.188 15 P CA 0.535 63.659 63.100 0.039 0.000 0.794 15 P CB 0.338 32.056 31.700 0.030 0.000 0.937 16 A N 0.733 123.591 122.820 0.064 0.000 2.119 16 A HA 0.048 4.365 4.320 -0.005 0.000 0.217 16 A C 1.280 178.944 177.584 0.133 0.000 1.153 16 A CA 0.542 52.621 52.037 0.070 0.000 0.692 16 A CB -1.139 17.941 19.000 0.133 0.000 0.799 16 A HN 0.196 nan 8.150 nan 0.000 0.458 17 L N -2.269 119.024 121.223 0.117 0.000 3.598 17 L HA -0.168 4.169 4.340 -0.005 0.000 0.422 17 L C 0.787 177.759 176.870 0.171 0.000 1.262 17 L CA -0.298 54.581 54.840 0.064 0.000 0.889 17 L CB -2.469 39.544 42.059 -0.077 0.000 1.857 17 L HN 0.446 nan 8.230 nan 0.000 0.858 18 G N 0.883 109.823 108.800 0.234 0.000 2.365 18 G HA2 0.442 4.399 3.960 -0.005 0.000 0.249 18 G HA3 0.442 4.399 3.960 -0.005 0.000 0.249 18 G C 0.898 175.813 174.900 0.024 0.000 1.288 18 G CA 0.164 45.262 45.100 -0.003 0.000 0.887 18 G HN 0.646 nan 8.290 nan 0.000 0.524 19 I N 0.150 120.628 120.570 -0.153 0.000 4.327 19 I HA 0.573 4.740 4.170 -0.005 0.000 0.331 19 I C 0.639 176.612 176.117 -0.240 0.000 1.348 19 I CA -0.164 61.096 61.300 -0.068 0.000 1.152 19 I CB 0.788 38.777 38.000 -0.018 0.000 1.151 19 I HN 0.604 nan 8.210 nan 0.000 0.410 20 G N 0.433 109.039 108.800 -0.324 0.000 2.523 20 G HA2 0.485 4.442 3.960 -0.005 0.000 0.291 20 G HA3 0.485 4.442 3.960 -0.005 0.000 0.291 20 G C -2.576 172.208 174.900 -0.194 0.000 1.450 20 G CA -0.518 44.398 45.100 -0.307 0.000 0.790 20 G HN 0.088 nan 8.290 nan 0.000 0.496 21 Y N 0.413 120.534 120.300 -0.299 0.000 2.358 21 Y HA 0.479 5.026 4.550 -0.005 0.000 0.324 21 Y C 0.101 175.896 175.900 -0.174 0.000 1.123 21 Y CA -1.010 56.958 58.100 -0.220 0.000 1.067 21 Y CB 1.704 40.042 38.460 -0.203 0.000 1.230 21 Y HN 0.670 nan 8.280 nan 0.000 0.429 22 K N 4.263 124.267 120.400 -0.660 0.000 3.035 22 K HA -0.156 4.161 4.320 -0.005 0.000 0.262 22 K C 0.755 177.183 176.600 -0.287 0.000 1.024 22 K CA 1.507 57.479 56.287 -0.526 0.000 0.748 22 K CB -1.572 30.531 32.500 -0.662 0.000 1.247 22 K HN 1.680 nan 8.250 nan 0.000 0.482 23 G N -1.429 107.233 108.800 -0.231 0.000 2.143 23 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.249 23 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.249 23 G C -0.009 174.790 174.900 -0.169 0.000 0.981 23 G CA 0.695 45.692 45.100 -0.171 0.000 0.665 23 G HN 0.384 nan 8.290 nan 0.000 0.528 24 K N -1.012 119.273 120.400 -0.191 0.000 2.480 24 K HA 0.684 5.001 4.320 -0.005 0.000 0.258 24 K C -0.050 176.369 176.600 -0.302 0.000 0.990 24 K CA -1.103 55.058 56.287 -0.209 0.000 0.857 24 K CB 1.378 33.778 32.500 -0.168 0.000 1.384 24 K HN 0.110 nan 8.250 nan 0.000 0.446 25 M N 2.676 122.031 119.600 -0.409 0.000 2.180 25 M HA 0.185 4.662 4.480 -0.005 0.000 0.358 25 M C -1.717 174.099 176.300 -0.808 0.000 1.233 25 M CA -1.753 53.086 55.300 -0.769 0.000 1.114 25 M CB 0.939 33.064 32.600 -0.792 0.000 1.594 25 M HN 0.260 nan 8.290 nan 0.000 0.467 26 P HA 0.004 nan 4.420 nan 0.000 0.252 26 P C -1.538 175.596 177.300 -0.277 0.000 1.265 26 P CA 0.633 63.424 63.100 -0.515 0.000 0.775 26 P CB -0.445 31.044 31.700 -0.352 0.000 1.128 27 W N -1.984 119.205 121.300 -0.185 0.000 3.118 27 W HA 0.604 5.261 4.660 -0.005 0.000 0.328 27 W C -0.996 175.384 176.519 -0.231 0.000 1.239 27 W CA -1.274 55.895 57.345 -0.294 0.000 1.176 27 W CB 0.920 29.910 29.460 -0.783 0.000 1.433 27 W HN -0.460 nan 8.180 nan 0.000 0.562 28 R N 2.664 123.213 120.500 0.082 0.000 2.407 28 R HA 0.450 4.787 4.340 -0.005 0.000 0.298 28 R C -1.567 174.769 176.300 0.059 0.000 1.166 28 R CA -0.637 55.488 56.100 0.042 0.000 1.006 28 R CB 0.693 31.003 30.300 0.016 0.000 1.145 28 R HN 0.762 nan 8.270 nan 0.000 0.538 29 L N 5.352 126.601 121.223 0.043 0.000 2.277 29 L HA 0.432 4.769 4.340 -0.005 0.000 0.284 29 L C 1.445 178.354 176.870 0.065 0.000 1.028 29 L CA -0.560 54.285 54.840 0.009 0.000 0.835 29 L CB 1.536 43.448 42.059 -0.244 0.000 1.215 29 L HN 0.473 nan 8.230 nan 0.000 0.425 30 R N 1.553 122.114 120.500 0.103 0.000 2.081 30 R HA -0.137 4.201 4.340 -0.005 0.000 0.235 30 R C 1.679 178.067 176.300 0.148 0.000 1.131 30 R CA 1.365 57.527 56.100 0.104 0.000 0.960 30 R CB -0.058 30.296 30.300 0.090 0.000 0.856 30 R HN 0.508 nan 8.270 nan 0.000 0.436 31 K N 0.352 120.882 120.400 0.215 0.000 2.057 31 K HA -0.117 4.200 4.320 -0.005 0.000 0.206 31 K C 2.153 178.965 176.600 0.355 0.000 1.050 31 K CA 0.789 57.240 56.287 0.273 0.000 0.935 31 K CB 0.022 32.697 32.500 0.290 0.000 0.715 31 K HN 0.086 nan 8.250 nan 0.000 0.439 32 E N 1.335 121.736 120.200 0.336 0.000 2.077 32 E HA -0.158 4.190 4.350 -0.005 0.000 0.193 32 E C 1.902 178.677 176.600 0.292 0.000 0.989 32 E CA 1.078 57.646 56.400 0.281 0.000 0.800 32 E CB -0.046 29.553 29.700 -0.167 0.000 0.746 32 E HN 0.285 nan 8.360 nan 0.000 0.452 33 I N 0.529 121.213 120.570 0.190 0.000 2.226 33 I HA -0.269 3.898 4.170 -0.005 0.000 0.245 33 I C 2.667 178.925 176.117 0.235 0.000 1.100 33 I CA 0.985 62.397 61.300 0.187 0.000 1.374 33 I CB -0.252 37.802 38.000 0.090 0.000 1.057 33 I HN -0.003 nan 8.210 nan 0.000 0.413 34 R N 0.737 121.355 120.500 0.197 0.000 2.092 34 R HA -0.229 4.108 4.340 -0.005 0.000 0.231 34 R C 2.274 178.657 176.300 0.139 0.000 1.119 34 R CA 1.622 57.809 56.100 0.145 0.000 0.970 34 R CB -1.136 29.239 30.300 0.124 0.000 0.864 34 R HN 0.447 nan 8.270 nan 0.000 0.440 35 Y N -0.177 120.165 120.300 0.071 0.000 2.128 35 Y HA -0.257 4.290 4.550 -0.005 0.000 0.284 35 Y C 1.915 177.793 175.900 -0.036 0.000 1.154 35 Y CA 2.233 60.306 58.100 -0.045 0.000 1.149 35 Y CB -0.613 37.768 38.460 -0.132 0.000 0.976 35 Y HN 0.151 nan 8.280 nan 0.000 0.505 36 F N 1.342 121.293 119.950 0.002 0.000 2.065 36 F HA -0.262 4.261 4.527 -0.005 0.000 0.298 36 F C 2.547 178.223 175.800 -0.208 0.000 1.112 36 F CA 2.497 60.426 58.000 -0.118 0.000 1.212 36 F CB -0.564 38.449 39.000 0.022 0.000 0.975 36 F HN 0.010 nan 8.300 nan 0.000 0.476 37 K N 0.240 120.522 120.400 -0.196 0.000 2.009 37 K HA -0.231 4.086 4.320 -0.005 0.000 0.210 37 K C 1.819 178.213 176.600 -0.344 0.000 1.049 37 K CA 2.130 58.242 56.287 -0.291 0.000 0.929 37 K CB -0.443 32.018 32.500 -0.064 0.000 0.714 37 K HN 0.297 nan 8.250 nan 0.000 0.440 38 D N 0.299 120.535 120.400 -0.273 0.000 2.092 38 D HA -0.160 4.477 4.640 -0.005 0.000 0.193 38 D C 2.050 178.140 176.300 -0.350 0.000 0.994 38 D CA 1.333 55.178 54.000 -0.259 0.000 0.828 38 D CB -0.404 40.286 40.800 -0.184 0.000 0.963 38 D HN 0.072 nan 8.370 nan 0.000 0.450 39 V N 1.311 120.909 119.914 -0.527 0.000 2.295 39 V HA -0.220 3.897 4.120 -0.005 0.000 0.246 39 V C 2.747 178.479 176.094 -0.603 0.000 1.049 39 V CA 2.248 64.243 62.300 -0.508 0.000 1.024 39 V CB -1.033 30.385 31.823 -0.675 0.000 0.648 39 V HN 0.388 nan 8.190 nan 0.000 0.447 40 T N -3.261 110.754 114.554 -0.899 0.000 2.962 40 T HA -0.150 4.197 4.350 -0.005 0.000 0.270 40 T C 1.648 176.060 174.700 -0.479 0.000 1.088 40 T CA 1.867 63.324 62.100 -1.072 0.000 1.127 40 T CB -0.356 67.793 68.868 -1.198 0.000 0.883 40 T HN 0.453 nan 8.240 nan 0.000 0.493 41 T N 0.563 114.904 114.554 -0.355 0.000 3.010 41 T HA 0.198 4.545 4.350 -0.005 0.000 0.252 41 T C 1.007 175.641 174.700 -0.109 0.000 1.047 41 T CA -0.181 61.810 62.100 -0.181 0.000 1.140 41 T CB -0.081 68.691 68.868 -0.160 0.000 0.885 41 T HN 0.371 nan 8.240 nan 0.000 0.464 42 R N 3.005 123.431 120.500 -0.124 0.000 2.522 42 R HA 0.166 4.503 4.340 -0.005 0.000 0.284 42 R C -0.195 176.078 176.300 -0.045 0.000 1.032 42 R CA 0.504 56.557 56.100 -0.079 0.000 1.049 42 R CB 0.275 30.518 30.300 -0.094 0.000 0.956 42 R HN 0.336 nan 8.270 nan 0.000 0.422 43 T N -0.591 113.939 114.554 -0.040 0.000 2.907 43 T HA 0.178 4.525 4.350 -0.005 0.000 0.290 43 T C 1.216 175.889 174.700 -0.045 0.000 1.066 43 T CA -0.277 61.801 62.100 -0.036 0.000 1.012 43 T CB 1.652 70.508 68.868 -0.020 0.000 1.184 43 T HN 0.633 nan 8.240 nan 0.000 0.522 44 T N -1.657 112.868 114.554 -0.049 0.000 2.904 44 T HA 0.099 4.446 4.350 -0.005 0.000 0.267 44 T C 0.593 175.274 174.700 -0.032 0.000 1.059 44 T CA 0.565 62.637 62.100 -0.047 0.000 1.137 44 T CB -0.563 68.272 68.868 -0.054 0.000 0.879 44 T HN 0.945 nan 8.240 nan 0.000 0.467 45 K N 0.616 121.000 120.400 -0.026 0.000 2.482 45 K HA 0.702 5.019 4.320 -0.005 0.000 0.257 45 K C -3.496 173.094 176.600 -0.016 0.000 0.969 45 K CA -2.631 53.645 56.287 -0.019 0.000 0.842 45 K CB 1.548 34.038 32.500 -0.016 0.000 1.359 45 K HN -0.148 nan 8.250 nan 0.000 0.441 46 P HA 0.112 nan 4.420 nan 0.000 0.272 46 P C -0.831 176.464 177.300 -0.008 0.000 1.230 46 P CA -0.200 62.894 63.100 -0.011 0.000 0.788 46 P CB 0.197 31.892 31.700 -0.009 0.000 0.949 47 N N -2.200 116.496 118.700 -0.007 0.000 2.747 47 N HA -0.119 4.618 4.740 -0.005 0.000 0.249 47 N C -0.182 175.325 175.510 -0.004 0.000 1.107 47 N CA 1.544 54.591 53.050 -0.004 0.000 0.707 47 N CB -2.046 36.439 38.487 -0.004 0.000 1.054 47 N HN 0.704 nan 8.380 nan 0.000 0.555 48 T N -2.721 111.830 114.554 -0.005 0.000 2.865 48 T HA 0.835 5.182 4.350 -0.005 0.000 0.294 48 T C -0.008 174.693 174.700 0.001 0.000 1.119 48 T CA -0.951 61.148 62.100 -0.003 0.000 1.007 48 T CB 3.287 72.152 68.868 -0.006 0.000 1.225 48 T HN 0.497 nan 8.240 nan 0.000 0.515 49 R N 0.339 120.843 120.500 0.008 0.000 2.766 49 R HA 0.663 5.000 4.340 -0.005 0.000 0.270 49 R C -1.389 174.932 176.300 0.036 0.000 1.035 49 R CA -1.050 55.060 56.100 0.017 0.000 0.911 49 R CB 0.842 31.152 30.300 0.018 0.000 1.243 49 R HN 0.553 nan 8.270 nan 0.000 0.460 50 N N -0.842 117.894 118.700 0.060 0.000 2.525 50 N HA 0.661 5.398 4.740 -0.005 0.000 0.288 50 N C -1.186 174.392 175.510 0.112 0.000 1.242 50 N CA -0.537 52.581 53.050 0.113 0.000 0.905 50 N CB 2.009 40.632 38.487 0.227 0.000 1.258 50 N HN 0.718 nan 8.380 nan 0.000 0.551 51 A N -0.107 122.802 122.820 0.148 0.000 2.356 51 A HA 0.715 5.032 4.320 -0.005 0.000 0.323 51 A C -0.583 177.130 177.584 0.214 0.000 1.119 51 A CA -0.638 51.481 52.037 0.136 0.000 0.790 51 A CB 0.901 19.959 19.000 0.096 0.000 1.273 51 A HN 0.414 nan 8.150 nan 0.000 0.452 52 V N -0.467 119.554 119.914 0.179 0.000 2.588 52 V HA 0.781 4.898 4.120 -0.005 0.000 0.304 52 V C -0.679 175.517 176.094 0.170 0.000 1.042 52 V CA -0.561 61.870 62.300 0.218 0.000 0.877 52 V CB 1.078 33.025 31.823 0.207 0.000 0.996 52 V HN 0.681 nan 8.190 nan 0.000 0.425 53 I N 6.212 126.884 120.570 0.170 0.000 2.433 53 I HA 0.700 4.867 4.170 -0.005 0.000 0.292 53 I C -0.046 176.136 176.117 0.107 0.000 1.001 53 I CA -0.561 60.808 61.300 0.115 0.000 1.119 53 I CB 1.913 39.969 38.000 0.094 0.000 1.289 53 I HN 0.903 nan 8.210 nan 0.000 0.438 54 M N 4.128 123.774 119.600 0.077 0.000 2.575 54 M HA 0.765 5.243 4.480 -0.005 0.000 0.284 54 M C -0.613 175.698 176.300 0.017 0.000 1.253 54 M CA -0.648 54.684 55.300 0.054 0.000 0.861 54 M CB 2.095 34.774 32.600 0.132 0.000 1.733 54 M HN 0.484 nan 8.290 nan 0.000 0.462 55 G N 0.763 109.551 108.800 -0.020 0.000 2.537 55 G HA2 0.320 4.277 3.960 -0.005 0.000 0.273 55 G HA3 0.320 4.277 3.960 -0.005 0.000 0.273 55 G C 0.246 175.152 174.900 0.010 0.000 1.189 55 G CA -0.654 44.423 45.100 -0.038 0.000 0.881 55 G HN 1.001 nan 8.290 nan 0.000 0.535 56 R N 0.299 120.775 120.500 -0.041 0.000 2.091 56 R HA -0.118 4.219 4.340 -0.005 0.000 0.238 56 R C 2.281 178.635 176.300 0.091 0.000 1.136 56 R CA 1.757 57.867 56.100 0.017 0.000 0.959 56 R CB -0.233 29.984 30.300 -0.139 0.000 0.856 56 R HN 0.607 nan 8.270 nan 0.000 0.437 57 K N -0.830 119.579 120.400 0.015 0.000 2.063 57 K HA -0.104 4.213 4.320 -0.005 0.000 0.208 57 K C 2.064 178.676 176.600 0.019 0.000 1.048 57 K CA 2.068 58.358 56.287 0.005 0.000 0.928 57 K CB -0.132 32.345 32.500 -0.039 0.000 0.713 57 K HN 0.212 nan 8.250 nan 0.000 0.442 58 T N 0.689 115.260 114.554 0.029 0.000 2.737 58 T HA -0.180 4.167 4.350 -0.005 0.000 0.265 58 T C 1.220 175.980 174.700 0.101 0.000 1.038 58 T CA 0.998 63.115 62.100 0.028 0.000 1.144 58 T CB -0.290 68.582 68.868 0.006 0.000 0.866 58 T HN 0.454 nan 8.240 nan 0.000 0.434 59 W N 2.316 123.612 121.300 -0.006 0.000 2.317 59 W HA -0.185 4.472 4.660 -0.005 0.000 0.318 59 W C 1.722 178.258 176.519 0.029 0.000 1.227 59 W CA 1.539 58.902 57.345 0.031 0.000 1.269 59 W CB -0.304 29.192 29.460 0.060 0.000 1.155 59 W HN 0.378 nan 8.180 nan 0.000 0.484 60 E N 0.055 120.316 120.200 0.102 0.000 2.333 60 E HA -0.145 4.202 4.350 -0.005 0.000 0.198 60 E C 2.087 178.629 176.600 -0.097 0.000 1.007 60 E CA 1.276 57.656 56.400 -0.034 0.000 0.845 60 E CB -0.196 29.546 29.700 0.069 0.000 0.766 60 E HN 0.095 nan 8.360 nan 0.000 0.507 61 S N 0.398 116.051 115.700 -0.079 0.000 2.561 61 S HA 0.064 4.531 4.470 -0.005 0.000 0.225 61 S C 0.715 175.250 174.600 -0.109 0.000 0.977 61 S CA 0.246 58.393 58.200 -0.088 0.000 0.926 61 S CB 0.091 63.243 63.200 -0.081 0.000 0.769 61 S HN 0.139 nan 8.310 nan 0.000 0.533 62 I N 2.910 123.379 120.570 -0.169 0.000 2.342 62 I HA 0.263 4.430 4.170 -0.005 0.000 0.291 62 I C -2.553 173.475 176.117 -0.147 0.000 1.010 62 I CA -2.693 58.514 61.300 -0.155 0.000 1.308 62 I CB 1.020 38.870 38.000 -0.250 0.000 1.400 62 I HN -0.161 nan 8.210 nan 0.000 0.488 63 P HA -0.045 nan 4.420 nan 0.000 0.265 63 P C 0.389 177.647 177.300 -0.069 0.000 1.193 63 P CA -0.195 62.922 63.100 0.028 0.000 0.765 63 P CB 0.463 32.300 31.700 0.227 0.000 0.823 64 Q N 4.612 124.333 119.800 -0.132 0.000 2.248 64 Q HA -0.260 4.077 4.340 -0.005 0.000 0.208 64 Q C 1.261 177.143 176.000 -0.196 0.000 0.984 64 Q CA 1.379 57.082 55.803 -0.167 0.000 0.875 64 Q CB -0.426 28.244 28.738 -0.113 0.000 0.910 64 Q HN 0.354 nan 8.270 nan 0.000 0.433 65 K N -0.022 120.200 120.400 -0.298 0.000 2.366 65 K HA -0.058 4.259 4.320 -0.005 0.000 0.198 65 K C 0.784 177.044 176.600 -0.567 0.000 1.044 65 K CA 0.699 56.705 56.287 -0.468 0.000 0.973 65 K CB -0.066 32.041 32.500 -0.655 0.000 0.767 65 K HN 0.296 nan 8.250 nan 0.000 0.475 66 F N 2.474 122.373 119.950 -0.085 0.000 2.693 66 F HA 0.227 4.751 4.527 -0.005 0.000 0.303 66 F C 0.825 176.566 175.800 -0.098 0.000 1.097 66 F CA -0.604 57.351 58.000 -0.075 0.000 1.330 66 F CB 0.180 39.140 39.000 -0.067 0.000 1.067 66 F HN 0.013 nan 8.300 nan 0.000 0.565 67 R N 0.783 121.250 120.500 -0.054 0.000 2.803 67 R HA 0.600 4.937 4.340 -0.005 0.000 0.276 67 R C -3.005 173.312 176.300 0.028 0.000 0.978 67 R CA -1.774 54.261 56.100 -0.108 0.000 0.939 67 R CB 0.895 30.859 30.300 -0.560 0.000 1.179 67 R HN -0.182 nan 8.270 nan 0.000 0.472 68 P HA 0.154 nan 4.420 nan 0.000 0.276 68 P C -0.272 177.142 177.300 0.190 0.000 1.261 68 P CA -0.634 62.647 63.100 0.302 0.000 0.800 68 P CB 0.712 32.623 31.700 0.353 0.000 1.066 69 L N 1.776 123.134 121.223 0.225 0.000 2.513 69 L HA 0.146 4.483 4.340 -0.005 0.000 0.272 69 L C -1.652 175.290 176.870 0.121 0.000 1.187 69 L CA -1.657 53.281 54.840 0.163 0.000 0.895 69 L CB -0.452 41.719 42.059 0.187 0.000 1.147 69 L HN 0.270 nan 8.230 nan 0.000 0.483 70 P HA 0.016 nan 4.420 nan 0.000 0.271 70 P C -0.357 176.963 177.300 0.034 0.000 1.218 70 P CA 0.009 63.147 63.100 0.063 0.000 0.780 70 P CB 0.693 32.428 31.700 0.058 0.000 0.901 71 D N -0.936 119.481 120.400 0.029 0.000 3.079 71 D HA -0.174 4.463 4.640 -0.005 0.000 0.214 71 D C -0.035 176.271 176.300 0.011 0.000 1.145 71 D CA 1.226 55.233 54.000 0.012 0.000 0.958 71 D CB -1.023 39.773 40.800 -0.008 0.000 1.117 71 D HN 0.578 nan 8.370 nan 0.000 0.416 72 R N -0.451 120.067 120.500 0.029 0.000 2.698 72 R HA 0.558 4.895 4.340 -0.005 0.000 0.275 72 R C -0.634 175.703 176.300 0.063 0.000 1.001 72 R CA -0.968 55.156 56.100 0.040 0.000 0.896 72 R CB 1.855 32.174 30.300 0.032 0.000 1.218 72 R HN -0.015 nan 8.270 nan 0.000 0.462 73 L N 2.043 123.303 121.223 0.062 0.000 2.367 73 L HA 0.288 4.625 4.340 -0.005 0.000 0.275 73 L C -0.740 176.176 176.870 0.077 0.000 1.129 73 L CA 0.427 55.301 54.840 0.058 0.000 0.839 73 L CB 0.536 42.622 42.059 0.045 0.000 1.133 73 L HN 0.526 nan 8.230 nan 0.000 0.453 74 N N 6.504 125.249 118.700 0.074 0.000 2.408 74 N HA 0.455 5.192 4.740 -0.005 0.000 0.280 74 N C -1.111 174.400 175.510 0.001 0.000 1.002 74 N CA -0.525 52.576 53.050 0.086 0.000 0.907 74 N CB 1.695 40.282 38.487 0.167 0.000 1.161 74 N HN 0.524 nan 8.380 nan 0.000 0.488 75 I N 3.309 123.886 120.570 0.012 0.000 2.406 75 I HA 0.412 4.579 4.170 -0.005 0.000 0.290 75 I C -0.753 175.345 176.117 -0.033 0.000 0.999 75 I CA -0.744 60.549 61.300 -0.011 0.000 1.124 75 I CB 1.394 39.409 38.000 0.025 0.000 1.289 75 I HN 0.285 nan 8.210 nan 0.000 0.441 76 I N 6.913 127.436 120.570 -0.079 0.000 2.465 76 I HA 0.398 4.565 4.170 -0.005 0.000 0.291 76 I C -0.464 175.670 176.117 0.029 0.000 1.014 76 I CA -0.252 60.997 61.300 -0.085 0.000 1.093 76 I CB 1.778 39.570 38.000 -0.346 0.000 1.267 76 I HN 0.329 nan 8.210 nan 0.000 0.431 77 L N 4.861 126.071 121.223 -0.022 0.000 2.289 77 L HA 0.721 5.058 4.340 -0.005 0.000 0.285 77 L C 0.074 176.778 176.870 -0.275 0.000 1.049 77 L CA -0.156 54.646 54.840 -0.063 0.000 0.804 77 L CB 1.608 43.635 42.059 -0.053 0.000 1.195 77 L HN 0.696 nan 8.230 nan 0.000 0.428 78 S N 2.034 117.468 115.700 -0.444 0.000 2.533 78 S HA 0.406 4.873 4.470 -0.005 0.000 0.271 78 S C 0.433 174.797 174.600 -0.394 0.000 1.143 78 S CA -0.793 56.997 58.200 -0.684 0.000 0.891 78 S CB 1.621 63.919 63.200 -1.503 0.000 1.105 78 S HN 0.684 nan 8.310 nan 0.000 0.468 79 R N 1.763 122.106 120.500 -0.261 0.000 2.237 79 R HA 0.056 4.393 4.340 -0.005 0.000 0.219 79 R C 1.152 177.383 176.300 -0.115 0.000 1.080 79 R CA 1.107 57.123 56.100 -0.140 0.000 0.995 79 R CB -0.172 30.071 30.300 -0.095 0.000 0.875 79 R HN 0.507 nan 8.270 nan 0.000 0.462 80 S N -0.391 115.206 115.700 -0.172 0.000 2.575 80 S HA 0.110 4.577 4.470 -0.005 0.000 0.215 80 S C -0.350 174.284 174.600 0.057 0.000 0.966 80 S CA 0.015 58.174 58.200 -0.069 0.000 0.911 80 S CB 0.121 63.279 63.200 -0.070 0.000 0.780 80 S HN 0.121 nan 8.310 nan 0.000 0.514 81 Y N 2.355 122.622 120.300 -0.055 0.000 2.316 81 Y HA 0.511 5.058 4.550 -0.005 0.000 0.324 81 Y C 0.797 176.693 175.900 -0.007 0.000 1.267 81 Y CA -1.667 56.409 58.100 -0.040 0.000 1.311 81 Y CB 0.328 38.724 38.460 -0.107 0.000 1.267 81 Y HN -0.042 nan 8.280 nan 0.000 0.516 82 E N 0.986 121.302 120.200 0.194 0.000 2.191 82 E HA 0.199 4.547 4.350 -0.005 0.000 0.274 82 E C -0.817 175.834 176.600 0.084 0.000 0.948 82 E CA -0.826 55.633 56.400 0.099 0.000 0.802 82 E CB 0.901 30.637 29.700 0.060 0.000 1.137 82 E HN 0.642 nan 8.360 nan 0.000 0.397 83 N N 2.118 120.854 118.700 0.060 0.000 2.411 83 N HA -0.014 4.723 4.740 -0.005 0.000 0.265 83 N C -0.154 175.359 175.510 0.006 0.000 1.266 83 N CA 0.779 53.853 53.050 0.040 0.000 0.889 83 N CB 0.573 39.077 38.487 0.028 0.000 1.069 83 N HN 0.343 nan 8.380 nan 0.000 0.476 84 E N 2.675 122.864 120.200 -0.018 0.000 2.354 84 E HA 0.252 4.599 4.350 -0.005 0.000 0.283 84 E C -1.388 175.145 176.600 -0.112 0.000 0.938 84 E CA -0.615 55.741 56.400 -0.073 0.000 0.777 84 E CB 1.477 31.101 29.700 -0.128 0.000 1.222 84 E HN 0.385 nan 8.360 nan 0.000 0.423 85 I N 6.083 126.594 120.570 -0.097 0.000 2.301 85 I HA 0.174 4.341 4.170 -0.005 0.000 0.292 85 I C 1.186 177.220 176.117 -0.139 0.000 1.046 85 I CA -0.076 61.162 61.300 -0.104 0.000 1.282 85 I CB 0.737 38.700 38.000 -0.062 0.000 1.409 85 I HN 0.647 nan 8.210 nan 0.000 0.484 86 I N 4.520 124.974 120.570 -0.194 0.000 2.193 86 I HA -0.139 4.028 4.170 -0.005 0.000 0.240 86 I C 0.627 176.675 176.117 -0.115 0.000 1.084 86 I CA 1.205 62.382 61.300 -0.204 0.000 1.365 86 I CB -0.099 37.718 38.000 -0.306 0.000 1.064 86 I HN 0.715 nan 8.210 nan 0.000 0.410 87 D N -2.077 118.269 120.400 -0.090 0.000 3.057 87 D HA 0.027 4.664 4.640 -0.005 0.000 0.328 87 D C 0.158 176.437 176.300 -0.035 0.000 1.317 87 D CA -0.520 53.450 54.000 -0.049 0.000 0.973 87 D CB 0.172 40.952 40.800 -0.033 0.000 1.424 87 D HN -0.167 nan 8.370 nan 0.000 0.569 88 D N -1.519 118.871 120.400 -0.017 0.000 2.264 88 D HA -0.002 4.635 4.640 -0.005 0.000 0.208 88 D C 0.711 177.012 176.300 0.001 0.000 0.966 88 D CA 1.210 55.205 54.000 -0.008 0.000 0.864 88 D CB -0.062 40.737 40.800 -0.003 0.000 0.933 88 D HN 0.409 nan 8.370 nan 0.000 0.499 89 N N -1.358 117.347 118.700 0.009 0.000 2.250 89 N HA 0.237 4.974 4.740 -0.005 0.000 0.190 89 N C -0.369 175.155 175.510 0.024 0.000 1.116 89 N CA 0.036 53.105 53.050 0.030 0.000 0.881 89 N CB 1.331 39.852 38.487 0.057 0.000 1.006 89 N HN 0.098 nan 8.380 nan 0.000 0.491 90 I N 1.535 122.094 120.570 -0.019 0.000 2.499 90 I HA 0.417 4.584 4.170 -0.005 0.000 0.288 90 I C -1.142 174.899 176.117 -0.127 0.000 1.048 90 I CA -0.582 60.670 61.300 -0.081 0.000 1.062 90 I CB 2.143 40.081 38.000 -0.103 0.000 1.238 90 I HN -0.169 nan 8.210 nan 0.000 0.426 91 I N 4.615 125.115 120.570 -0.117 0.000 2.647 91 I HA 0.395 4.562 4.170 -0.005 0.000 0.295 91 I C -0.623 175.474 176.117 -0.033 0.000 1.078 91 I CA -0.582 60.663 61.300 -0.092 0.000 1.048 91 I CB 2.351 40.327 38.000 -0.040 0.000 1.239 91 I HN 0.524 nan 8.210 nan 0.000 0.421 92 H N 3.679 122.613 119.070 -0.226 0.000 2.459 92 H HA 0.721 5.274 4.556 -0.005 0.000 0.332 92 H C -0.654 174.646 175.328 -0.046 0.000 1.094 92 H CA -0.843 55.054 56.048 -0.252 0.000 1.224 92 H CB 2.112 31.503 29.762 -0.617 0.000 1.449 92 H HN 0.703 nan 8.280 nan 0.000 0.484 93 A N 1.633 124.556 122.820 0.172 0.000 2.386 93 A HA 0.281 4.598 4.320 -0.005 0.000 0.311 93 A C 0.665 178.327 177.584 0.130 0.000 1.068 93 A CA -0.614 51.492 52.037 0.115 0.000 0.743 93 A CB 1.240 20.278 19.000 0.063 0.000 1.258 93 A HN 0.767 nan 8.150 nan 0.000 0.429 94 S N 0.318 116.069 115.700 0.086 0.000 2.548 94 S HA 0.318 4.786 4.470 -0.005 0.000 0.215 94 S C 0.599 175.206 174.600 0.011 0.000 0.976 94 S CA 0.675 58.906 58.200 0.051 0.000 0.908 94 S CB -0.499 62.734 63.200 0.056 0.000 0.781 94 S HN 1.893 nan 8.310 nan 0.000 0.519 95 S N -0.588 115.121 115.700 0.015 0.000 2.596 95 S HA 0.580 5.047 4.470 -0.005 0.000 0.270 95 S C 0.461 175.068 174.600 0.011 0.000 1.155 95 S CA -0.926 57.277 58.200 0.006 0.000 0.827 95 S CB 0.186 63.392 63.200 0.009 0.000 1.130 95 S HN 0.068 nan 8.310 nan 0.000 0.467 96 I N 1.079 121.656 120.570 0.010 0.000 2.226 96 I HA -0.174 3.993 4.170 -0.005 0.000 0.245 96 I C 2.416 178.545 176.117 0.021 0.000 1.100 96 I CA 1.621 62.932 61.300 0.018 0.000 1.374 96 I CB -0.481 37.532 38.000 0.021 0.000 1.057 96 I HN 0.720 nan 8.210 nan 0.000 0.413 97 E N 0.748 120.958 120.200 0.017 0.000 2.058 97 E HA -0.178 4.169 4.350 -0.005 0.000 0.194 97 E C 2.326 178.937 176.600 0.017 0.000 0.997 97 E CA 1.585 57.995 56.400 0.017 0.000 0.801 97 E CB -0.281 29.427 29.700 0.014 0.000 0.746 97 E HN 0.280 nan 8.360 nan 0.000 0.450 98 S N 0.294 116.005 115.700 0.018 0.000 2.356 98 S HA -0.213 4.254 4.470 -0.005 0.000 0.223 98 S C 2.117 176.730 174.600 0.022 0.000 1.032 98 S CA 1.360 59.572 58.200 0.020 0.000 1.005 98 S CB -0.547 62.667 63.200 0.023 0.000 0.867 98 S HN 0.476 nan 8.310 nan 0.000 0.449 99 S N 2.168 117.883 115.700 0.025 0.000 2.383 99 S HA -0.061 4.407 4.470 -0.005 0.000 0.229 99 S C 1.714 176.330 174.600 0.027 0.000 1.030 99 S CA 1.080 59.297 58.200 0.028 0.000 1.002 99 S CB -0.774 62.444 63.200 0.031 0.000 0.829 99 S HN 0.477 nan 8.310 nan 0.000 0.467 100 L N 1.155 122.394 121.223 0.026 0.000 2.465 100 L HA 0.117 4.455 4.340 -0.005 0.000 0.224 100 L C 1.758 178.639 176.870 0.018 0.000 1.145 100 L CA 0.809 55.663 54.840 0.024 0.000 0.834 100 L CB -0.668 41.406 42.059 0.025 0.000 0.944 100 L HN 0.409 nan 8.230 nan 0.000 0.451 101 N N -0.635 118.075 118.700 0.017 0.000 2.299 101 N HA 0.111 4.849 4.740 -0.005 0.000 0.187 101 N C 0.949 176.466 175.510 0.012 0.000 1.099 101 N CA 0.027 53.084 53.050 0.013 0.000 0.867 101 N CB 0.425 38.919 38.487 0.011 0.000 0.974 101 N HN 0.236 nan 8.380 nan 0.000 0.477 102 L N 0.950 122.182 121.223 0.014 0.000 2.872 102 L HA 0.213 4.550 4.340 -0.005 0.000 0.245 102 L C 0.420 177.298 176.870 0.014 0.000 1.211 102 L CA -0.112 54.735 54.840 0.012 0.000 1.013 102 L CB 0.678 42.744 42.059 0.012 0.000 1.326 102 L HN 0.071 nan 8.230 nan 0.000 0.525 103 V N -4.265 115.659 119.914 0.015 0.000 2.887 103 V HA 0.197 4.314 4.120 -0.005 0.000 0.370 103 V C 1.432 177.533 176.094 0.012 0.000 1.322 103 V CA 0.285 62.595 62.300 0.017 0.000 1.267 103 V CB 0.100 31.936 31.823 0.022 0.000 1.344 103 V HN 0.321 nan 8.190 nan 0.000 0.573 104 S N -0.502 115.203 115.700 0.008 0.000 2.453 104 S HA -0.059 4.408 4.470 -0.005 0.000 0.231 104 S C 0.937 175.539 174.600 0.004 0.000 1.005 104 S CA 1.120 59.323 58.200 0.005 0.000 0.949 104 S CB -0.235 62.967 63.200 0.003 0.000 0.774 104 S HN 0.616 nan 8.310 nan 0.000 0.510 105 D N 1.465 121.869 120.400 0.006 0.000 2.363 105 D HA 0.252 4.889 4.640 -0.005 0.000 0.214 105 D C 0.628 176.933 176.300 0.008 0.000 1.093 105 D CA 0.065 54.068 54.000 0.005 0.000 0.837 105 D CB 0.834 41.637 40.800 0.004 0.000 0.948 105 D HN 0.519 nan 8.370 nan 0.000 0.507 106 V N -2.454 117.467 119.914 0.011 0.000 3.096 106 V HA 0.452 4.569 4.120 -0.005 0.000 0.319 106 V C 1.099 177.197 176.094 0.006 0.000 1.103 106 V CA -0.716 61.593 62.300 0.015 0.000 1.016 106 V CB 2.770 34.611 31.823 0.030 0.000 1.090 106 V HN -0.225 nan 8.190 nan 0.000 0.449 107 E N 0.658 120.862 120.200 0.006 0.000 2.035 107 E HA 0.241 4.588 4.350 -0.005 0.000 0.191 107 E C 0.800 177.383 176.600 -0.028 0.000 0.966 107 E CA 0.195 56.588 56.400 -0.011 0.000 0.823 107 E CB 0.392 30.083 29.700 -0.014 0.000 0.791 107 E HN 0.703 nan 8.360 nan 0.000 0.459 108 R N -0.116 120.369 120.500 -0.025 0.000 2.832 108 R HA 0.507 4.844 4.340 -0.005 0.000 0.271 108 R C -1.307 174.936 176.300 -0.095 0.000 0.996 108 R CA -0.812 55.217 56.100 -0.118 0.000 0.977 108 R CB 2.401 32.556 30.300 -0.240 0.000 1.168 108 R HN -0.028 nan 8.270 nan 0.000 0.482 109 V N 2.736 122.538 119.914 -0.186 0.000 2.448 109 V HA 0.436 4.553 4.120 -0.005 0.000 0.295 109 V C -0.931 175.042 176.094 -0.201 0.000 1.025 109 V CA -0.589 61.666 62.300 -0.074 0.000 0.859 109 V CB 1.190 33.006 31.823 -0.012 0.000 0.988 109 V HN 0.510 nan 8.190 nan 0.000 0.431 110 F N 4.396 124.413 119.950 0.111 0.000 2.458 110 F HA 0.601 5.126 4.527 -0.004 0.000 0.336 110 F C 0.235 176.132 175.800 0.160 0.000 1.114 110 F CA -0.611 57.475 58.000 0.144 0.000 0.987 110 F CB 1.626 40.705 39.000 0.132 0.000 1.130 110 F HN 0.264 nan 8.300 nan 0.000 0.458 111 I N 5.283 126.066 120.570 0.355 0.000 2.312 111 I HA 0.221 4.388 4.170 -0.005 0.000 0.291 111 I C 0.908 177.258 176.117 0.388 0.000 1.031 111 I CA -0.136 61.341 61.300 0.294 0.000 1.293 111 I CB 1.008 39.166 38.000 0.264 0.000 1.403 111 I HN 0.663 nan 8.210 nan 0.000 0.484 112 I N 3.089 123.830 120.570 0.285 0.000 3.976 112 I HA 0.640 4.808 4.170 -0.005 0.000 0.337 112 I C 0.630 176.788 176.117 0.069 0.000 1.359 112 I CA -0.181 61.307 61.300 0.315 0.000 1.098 112 I CB 0.029 38.272 38.000 0.405 0.000 1.027 112 I HN 0.680 nan 8.210 nan 0.000 0.394 113 G N 0.252 108.861 108.800 -0.319 0.000 2.343 113 G HA2 0.230 4.187 3.960 -0.005 0.000 0.465 113 G HA3 0.230 4.187 3.960 -0.005 0.000 0.465 113 G C -0.315 174.336 174.900 -0.415 0.000 1.282 113 G CA -0.565 44.053 45.100 -0.804 0.000 0.996 113 G HN 0.486 nan 8.290 nan 0.000 0.521 114 G N -1.176 107.413 108.800 -0.351 0.000 2.630 114 G HA2 0.697 4.654 3.960 -0.005 0.000 0.223 114 G HA3 0.697 4.654 3.960 -0.005 0.000 0.223 114 G C 1.693 176.351 174.900 -0.403 0.000 1.434 114 G CA 1.341 46.218 45.100 -0.373 0.000 1.057 114 G HN 1.975 nan 8.290 nan 0.000 0.570 115 A N -0.764 121.995 122.820 -0.103 0.000 1.903 115 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 115 A C 2.131 179.755 177.584 0.066 0.000 1.191 115 A CA 2.483 54.561 52.037 0.069 0.000 0.638 115 A CB -0.817 18.214 19.000 0.051 0.000 0.823 115 A HN 0.734 nan 8.150 nan 0.000 0.451 116 E N -0.595 119.603 120.200 -0.003 0.000 2.077 116 E HA -0.174 4.173 4.350 -0.005 0.000 0.193 116 E C 1.898 178.512 176.600 0.023 0.000 0.989 116 E CA 1.327 57.736 56.400 0.015 0.000 0.800 116 E CB -0.141 29.551 29.700 -0.014 0.000 0.746 116 E HN 0.528 nan 8.360 nan 0.000 0.452 117 I N 0.643 121.185 120.570 -0.047 0.000 2.179 117 I HA -0.253 3.915 4.170 -0.005 0.000 0.242 117 I C 2.171 178.334 176.117 0.076 0.000 1.088 117 I CA 1.299 62.581 61.300 -0.030 0.000 1.357 117 I CB -1.474 36.453 38.000 -0.121 0.000 1.051 117 I HN 0.219 nan 8.210 nan 0.000 0.409 118 Y N 1.798 122.174 120.300 0.127 0.000 2.114 118 Y HA -0.240 4.307 4.550 -0.005 0.000 0.282 118 Y C 2.496 178.549 175.900 0.254 0.000 1.165 118 Y CA 1.326 59.561 58.100 0.224 0.000 1.148 118 Y CB -1.324 37.334 38.460 0.331 0.000 0.972 118 Y HN 0.304 nan 8.280 nan 0.000 0.504 119 N N 0.075 118.999 118.700 0.374 0.000 2.381 119 N HA -0.124 4.614 4.740 -0.005 0.000 0.182 119 N C 1.529 177.148 175.510 0.182 0.000 1.025 119 N CA 1.134 54.354 53.050 0.283 0.000 0.888 119 N CB -0.240 38.373 38.487 0.209 0.000 0.965 119 N HN 0.569 nan 8.380 nan 0.000 0.438 120 E N 0.070 120.354 120.200 0.140 0.000 2.170 120 E HA 0.083 4.430 4.350 -0.005 0.000 0.191 120 E C 1.581 178.231 176.600 0.085 0.000 0.981 120 E CA 0.296 56.750 56.400 0.091 0.000 0.830 120 E CB 0.173 29.909 29.700 0.060 0.000 0.775 120 E HN 0.216 nan 8.360 nan 0.000 0.470 121 L N 0.405 121.691 121.223 0.104 0.000 2.477 121 L HA -0.002 4.336 4.340 -0.005 0.000 0.220 121 L C 2.135 179.035 176.870 0.050 0.000 1.106 121 L CA -0.126 54.763 54.840 0.081 0.000 0.851 121 L CB 0.112 42.235 42.059 0.107 0.000 0.994 121 L HN 0.149 nan 8.230 nan 0.000 0.462 122 I N 0.551 121.125 120.570 0.007 0.000 2.248 122 I HA -0.318 3.849 4.170 -0.005 0.000 0.248 122 I C 1.476 177.621 176.117 0.047 0.000 1.107 122 I CA 1.889 63.114 61.300 -0.125 0.000 1.373 122 I CB -0.325 37.461 38.000 -0.358 0.000 1.055 122 I HN 0.285 nan 8.210 nan 0.000 0.418 123 N N -0.167 118.568 118.700 0.059 0.000 2.322 123 N HA 0.041 4.778 4.740 -0.005 0.000 0.194 123 N C 0.168 175.701 175.510 0.040 0.000 1.126 123 N CA -0.138 52.948 53.050 0.060 0.000 0.845 123 N CB -0.246 38.274 38.487 0.055 0.000 0.976 123 N HN 0.385 nan 8.380 nan 0.000 0.475 124 N N 0.288 119.016 118.700 0.046 0.000 2.458 124 N HA -0.001 4.736 4.740 -0.005 0.000 0.270 124 N C 1.200 176.725 175.510 0.025 0.000 1.102 124 N CA -0.300 52.770 53.050 0.034 0.000 0.967 124 N CB 0.669 39.181 38.487 0.042 0.000 1.078 124 N HN 0.042 nan 8.380 nan 0.000 0.471 125 S N 3.562 119.263 115.700 0.001 0.000 2.465 125 S HA -0.140 4.327 4.470 -0.005 0.000 0.241 125 S C 1.512 176.109 174.600 -0.005 0.000 1.000 125 S CA 0.724 58.911 58.200 -0.020 0.000 0.964 125 S CB -0.335 62.847 63.200 -0.030 0.000 0.763 125 S HN 0.635 nan 8.310 nan 0.000 0.512 126 L N 1.054 122.286 121.223 0.015 0.000 2.291 126 L HA 0.153 4.491 4.340 -0.005 0.000 0.214 126 L C 0.422 177.320 176.870 0.047 0.000 1.120 126 L CA 0.138 54.992 54.840 0.024 0.000 0.799 126 L CB -0.271 41.803 42.059 0.025 0.000 0.925 126 L HN 0.204 nan 8.230 nan 0.000 0.446 127 V N 0.640 120.597 119.914 0.071 0.000 2.427 127 V HA 0.021 4.138 4.120 -0.005 0.000 0.268 127 V C 1.077 177.275 176.094 0.174 0.000 1.046 127 V CA 0.548 62.926 62.300 0.130 0.000 0.970 127 V CB 1.132 33.040 31.823 0.141 0.000 1.001 127 V HN 0.363 nan 8.190 nan 0.000 0.476 128 S N 2.692 118.479 115.700 0.145 0.000 2.603 128 S HA 0.307 4.774 4.470 -0.005 0.000 0.232 128 S C 0.162 174.750 174.600 -0.020 0.000 1.016 128 S CA -0.260 57.960 58.200 0.033 0.000 0.976 128 S CB 0.034 63.178 63.200 -0.093 0.000 0.921 128 S HN 0.788 nan 8.310 nan 0.000 0.516 129 H N 0.006 119.249 119.070 0.289 0.000 2.894 129 H HA 0.629 5.184 4.556 -0.003 0.000 0.367 129 H C -1.392 173.953 175.328 0.029 0.000 1.144 129 H CA -0.722 55.451 56.048 0.208 0.000 1.180 129 H CB 1.663 31.434 29.762 0.015 0.000 1.758 129 H HN 0.099 nan 8.280 nan 0.000 0.541 130 L N 3.601 124.859 121.223 0.058 0.000 2.325 130 L HA 0.390 4.727 4.340 -0.005 0.000 0.281 130 L C -1.006 175.909 176.870 0.076 0.000 1.004 130 L CA -0.770 53.986 54.840 -0.141 0.000 0.823 130 L CB 1.387 43.101 42.059 -0.574 0.000 1.236 130 L HN 0.308 nan 8.230 nan 0.000 0.415 131 L N 5.394 126.664 121.223 0.079 0.000 2.272 131 L HA 0.474 4.811 4.340 -0.005 0.000 0.284 131 L C -0.309 176.671 176.870 0.183 0.000 1.045 131 L CA 0.244 55.179 54.840 0.159 0.000 0.842 131 L CB 0.897 43.049 42.059 0.154 0.000 1.224 131 L HN 0.442 nan 8.230 nan 0.000 0.430 132 I N 2.114 122.811 120.570 0.212 0.000 2.362 132 I HA 0.285 4.452 4.170 -0.005 0.000 0.289 132 I C 0.074 176.296 176.117 0.174 0.000 0.994 132 I CA -0.376 61.003 61.300 0.132 0.000 1.158 132 I CB 1.693 39.704 38.000 0.019 0.000 1.315 132 I HN 0.419 nan 8.210 nan 0.000 0.451 133 T N 5.780 120.405 114.554 0.119 0.000 2.729 133 T HA 0.177 4.524 4.350 -0.005 0.000 0.296 133 T C -0.024 174.649 174.700 -0.045 0.000 0.928 133 T CA -0.412 61.716 62.100 0.045 0.000 1.045 133 T CB 0.102 68.973 68.868 0.005 0.000 0.902 133 T HN 0.464 nan 8.240 nan 0.000 0.500 134 E N 3.541 123.728 120.200 -0.022 0.000 2.089 134 E HA 0.306 4.653 4.350 -0.005 0.000 0.284 134 E C -0.236 176.324 176.600 -0.067 0.000 1.023 134 E CA -0.287 56.097 56.400 -0.027 0.000 0.819 134 E CB 0.950 30.677 29.700 0.044 0.000 1.076 134 E HN 0.564 nan 8.360 nan 0.000 0.396 135 I N 2.813 123.295 120.570 -0.147 0.000 2.428 135 I HA 0.214 4.381 4.170 -0.005 0.000 0.296 135 I C 0.318 176.413 176.117 -0.036 0.000 0.985 135 I CA -0.339 60.864 61.300 -0.161 0.000 1.260 135 I CB 1.110 38.785 38.000 -0.542 0.000 1.389 135 I HN 0.387 nan 8.210 nan 0.000 0.484 136 E N 3.655 123.891 120.200 0.060 0.000 2.317 136 E HA 0.545 4.892 4.350 -0.005 0.000 0.270 136 E C -1.440 175.245 176.600 0.143 0.000 0.885 136 E CA -0.959 55.489 56.400 0.081 0.000 0.760 136 E CB 2.924 32.642 29.700 0.031 0.000 1.227 136 E HN 0.529 nan 8.360 nan 0.000 0.434 137 H N 0.789 119.848 119.070 -0.018 0.000 2.961 137 H HA 0.245 4.799 4.556 -0.005 0.000 0.371 137 H C -2.119 173.148 175.328 -0.102 0.000 1.190 137 H CA -1.734 54.238 56.048 -0.127 0.000 1.138 137 H CB 1.797 31.460 29.762 -0.165 0.000 1.816 137 H HN 0.247 nan 8.280 nan 0.000 0.551 138 P HA -0.079 nan 4.420 nan 0.000 0.216 138 P C -0.442 176.847 177.300 -0.018 0.000 1.150 138 P CA 1.197 64.175 63.100 -0.204 0.000 0.837 138 P CB 0.285 31.819 31.700 -0.278 0.000 0.786 139 S N -2.766 113.039 115.700 0.176 0.000 2.312 139 S HA 0.321 4.788 4.470 -0.005 0.000 0.173 139 S C -2.146 172.570 174.600 0.195 0.000 1.488 139 S CA -1.267 57.030 58.200 0.162 0.000 1.239 139 S CB 1.311 64.564 63.200 0.087 0.000 1.215 139 S HN -0.026 nan 8.310 nan 0.000 0.438 140 P HA -0.193 nan 4.420 nan 0.000 0.219 140 P C 1.408 178.719 177.300 0.018 0.000 1.146 140 P CA 1.353 64.486 63.100 0.054 0.000 0.808 140 P CB 0.124 31.878 31.700 0.089 0.000 0.779 141 E N 0.568 120.785 120.200 0.028 0.000 2.338 141 E HA -0.077 4.270 4.350 -0.005 0.000 0.197 141 E C 1.361 177.954 176.600 -0.010 0.000 1.007 141 E CA 0.972 57.382 56.400 0.018 0.000 0.849 141 E CB -1.196 28.516 29.700 0.019 0.000 0.774 141 E HN 0.228 nan 8.360 nan 0.000 0.506 142 S N 0.835 116.518 115.700 -0.028 0.000 2.489 142 S HA 0.086 4.553 4.470 -0.005 0.000 0.228 142 S C 0.996 175.535 174.600 -0.101 0.000 0.995 142 S CA 0.096 58.265 58.200 -0.052 0.000 0.934 142 S CB 0.035 63.219 63.200 -0.027 0.000 0.771 142 S HN 0.191 nan 8.310 nan 0.000 0.522 143 I N 3.050 123.548 120.570 -0.119 0.000 2.325 143 I HA 0.274 4.441 4.170 -0.005 0.000 0.291 143 I C 0.223 176.264 176.117 -0.126 0.000 1.019 143 I CA -0.636 60.595 61.300 -0.115 0.000 1.302 143 I CB 0.221 38.196 38.000 -0.042 0.000 1.401 143 I HN 0.150 nan 8.210 nan 0.000 0.485 144 E N 8.044 128.085 120.200 -0.266 0.000 2.290 144 E HA 0.452 4.799 4.350 -0.005 0.000 0.277 144 E C -0.117 176.206 176.600 -0.463 0.000 1.035 144 E CA -0.192 55.935 56.400 -0.456 0.000 0.873 144 E CB 1.269 30.421 29.700 -0.913 0.000 1.029 144 E HN 0.609 nan 8.360 nan 0.000 0.419 145 M N 1.073 120.584 119.600 -0.150 0.000 2.578 145 M HA 0.310 4.787 4.480 -0.005 0.000 0.276 145 M C -1.555 174.798 176.300 0.089 0.000 1.245 145 M CA -0.649 54.649 55.300 -0.002 0.000 0.871 145 M CB 2.298 34.782 32.600 -0.193 0.000 1.722 145 M HN 0.260 nan 8.290 nan 0.000 0.473 146 D N -0.476 119.910 120.400 -0.023 0.000 2.514 146 D HA 0.232 4.869 4.640 -0.005 0.000 0.225 146 D C -0.607 175.607 176.300 -0.143 0.000 1.159 146 D CA 0.179 54.182 54.000 0.005 0.000 0.823 146 D CB 0.788 41.605 40.800 0.028 0.000 1.097 146 D HN 0.596 nan 8.370 nan 0.000 0.519 147 T N 0.317 114.582 114.554 -0.483 0.000 2.848 147 T HA 0.621 4.969 4.350 -0.005 0.000 0.285 147 T C -1.159 173.143 174.700 -0.664 0.000 0.995 147 T CA -0.429 61.465 62.100 -0.343 0.000 0.970 147 T CB 1.259 69.995 68.868 -0.219 0.000 0.976 147 T HN -0.071 nan 8.240 nan 0.000 0.441 148 F N 0.814 120.753 119.950 -0.018 0.000 2.629 148 F HA 0.593 5.117 4.527 -0.005 0.000 0.316 148 F C -0.370 175.363 175.800 -0.112 0.000 1.081 148 F CA -1.353 56.614 58.000 -0.055 0.000 0.954 148 F CB 1.274 40.245 39.000 -0.048 0.000 1.337 148 F HN 0.229 nan 8.300 nan 0.000 0.474 149 L N 2.288 123.490 121.223 -0.035 0.000 2.350 149 L HA 0.421 4.758 4.340 -0.005 0.000 0.275 149 L C -0.198 176.535 176.870 -0.228 0.000 1.099 149 L CA -0.639 53.972 54.840 -0.381 0.000 0.808 149 L CB 0.819 42.366 42.059 -0.853 0.000 1.149 149 L HN 0.456 nan 8.230 nan 0.000 0.442 150 K N 4.151 124.453 120.400 -0.164 0.000 2.877 150 K HA 0.367 4.684 4.320 -0.005 0.000 0.176 150 K C -1.252 175.487 176.600 0.232 0.000 1.075 150 K CA -0.263 56.046 56.287 0.037 0.000 0.939 150 K CB 0.357 32.911 32.500 0.091 0.000 1.237 150 K HN 0.166 nan 8.250 nan 0.000 0.607 151 F N 1.964 121.881 119.950 -0.056 0.000 2.443 151 F HA 0.385 4.910 4.527 -0.003 0.000 0.335 151 F C -1.570 174.211 175.800 -0.030 0.000 1.104 151 F CA -3.520 54.431 58.000 -0.083 0.000 1.013 151 F CB 0.702 39.552 39.000 -0.250 0.000 1.136 151 F HN 0.041 nan 8.300 nan 0.000 0.470 152 P HA 0.167 nan 4.420 nan 0.000 0.225 152 P C 0.750 178.217 177.300 0.279 0.000 1.830 152 P CA -0.145 63.080 63.100 0.207 0.000 1.051 152 P CB 0.442 32.254 31.700 0.186 0.000 1.929 153 L N 1.847 123.172 121.223 0.171 0.000 2.263 153 L HA -0.202 4.135 4.340 -0.005 0.000 0.216 153 L C 2.457 179.499 176.870 0.288 0.000 1.111 153 L CA 1.748 56.668 54.840 0.133 0.000 0.773 153 L CB -0.854 41.131 42.059 -0.125 0.000 0.906 153 L HN 0.321 nan 8.230 nan 0.000 0.439 154 E N -2.067 118.267 120.200 0.223 0.000 2.347 154 E HA -0.099 4.248 4.350 -0.005 0.000 0.196 154 E C 1.512 178.221 176.600 0.181 0.000 1.008 154 E CA 1.050 57.567 56.400 0.194 0.000 0.852 154 E CB -0.308 29.467 29.700 0.125 0.000 0.783 154 E HN 0.398 nan 8.360 nan 0.000 0.505 155 S N -0.106 115.714 115.700 0.200 0.000 2.577 155 S HA 0.156 4.623 4.470 -0.005 0.000 0.219 155 S C -0.602 173.963 174.600 -0.058 0.000 0.962 155 S CA -0.319 57.910 58.200 0.049 0.000 0.921 155 S CB -0.081 63.107 63.200 -0.019 0.000 0.789 155 S HN 0.256 nan 8.310 nan 0.000 0.497 156 W N 0.411 121.793 121.300 0.138 0.000 2.882 156 W HA 0.545 5.206 4.660 0.002 0.000 0.345 156 W C -0.388 176.342 176.519 0.352 0.000 1.125 156 W CA -0.601 56.884 57.345 0.233 0.000 1.167 156 W CB 1.168 30.773 29.460 0.243 0.000 1.431 156 W HN -0.320 nan 8.180 nan 0.000 0.543 157 T N 1.925 116.820 114.554 0.569 0.000 2.848 157 T HA 0.249 4.596 4.350 -0.005 0.000 0.285 157 T C -0.789 173.937 174.700 0.043 0.000 0.995 157 T CA -0.919 61.337 62.100 0.259 0.000 0.970 157 T CB 1.319 70.254 68.868 0.112 0.000 0.976 157 T HN 0.218 nan 8.240 nan 0.000 0.441 158 K N 3.305 123.409 120.400 -0.494 0.000 2.297 158 K HA 0.218 4.535 4.320 -0.005 0.000 0.286 158 K C -0.144 176.202 176.600 -0.424 0.000 1.053 158 K CA -0.569 55.095 56.287 -1.039 0.000 0.940 158 K CB 0.542 32.087 32.500 -1.592 0.000 1.019 158 K HN 0.442 nan 8.250 nan 0.000 0.475 159 Q N 3.252 122.882 119.800 -0.283 0.000 2.260 159 Q HA 0.340 4.677 4.340 -0.005 0.000 0.238 159 Q C -2.163 173.774 176.000 -0.105 0.000 0.948 159 Q CA -2.061 53.675 55.803 -0.112 0.000 0.895 159 Q CB 0.638 29.375 28.738 -0.002 0.000 1.218 159 Q HN 0.568 nan 8.270 nan 0.000 0.470 160 P HA 0.062 nan 4.420 nan 0.000 0.272 160 P C 0.474 177.772 177.300 -0.003 0.000 1.223 160 P CA -0.160 62.922 63.100 -0.030 0.000 0.784 160 P CB 0.741 32.435 31.700 -0.009 0.000 0.923 161 K N 1.404 121.806 120.400 0.004 0.000 2.113 161 K HA -0.199 4.118 4.320 -0.005 0.000 0.208 161 K C 1.842 178.474 176.600 0.053 0.000 1.047 161 K CA 2.139 58.446 56.287 0.034 0.000 0.928 161 K CB -0.432 32.087 32.500 0.032 0.000 0.716 161 K HN 0.555 nan 8.250 nan 0.000 0.446 162 S N 0.582 116.307 115.700 0.042 0.000 2.402 162 S HA -0.169 4.298 4.470 -0.005 0.000 0.233 162 S C 1.617 176.259 174.600 0.071 0.000 1.030 162 S CA 1.184 59.414 58.200 0.051 0.000 1.003 162 S CB -0.263 62.960 63.200 0.039 0.000 0.813 162 S HN 0.330 nan 8.310 nan 0.000 0.477 163 E N 0.982 121.227 120.200 0.074 0.000 2.107 163 E HA 0.056 4.403 4.350 -0.005 0.000 0.191 163 E C 2.048 178.735 176.600 0.143 0.000 0.982 163 E CA 0.659 57.123 56.400 0.108 0.000 0.809 163 E CB -0.507 29.254 29.700 0.102 0.000 0.756 163 E HN 0.527 nan 8.360 nan 0.000 0.459 164 L N 1.392 122.686 121.223 0.119 0.000 2.093 164 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 164 L C 2.418 179.400 176.870 0.187 0.000 1.085 164 L CA 1.731 56.660 54.840 0.150 0.000 0.755 164 L CB -0.482 41.654 42.059 0.128 0.000 0.904 164 L HN -0.018 nan 8.230 nan 0.000 0.435 165 Q N -0.060 119.823 119.800 0.138 0.000 2.124 165 Q HA -0.219 4.119 4.340 -0.005 0.000 0.202 165 Q C 2.108 178.177 176.000 0.116 0.000 0.977 165 Q CA 1.882 57.757 55.803 0.120 0.000 0.850 165 Q CB -0.102 28.689 28.738 0.088 0.000 0.901 165 Q HN 0.523 nan 8.270 nan 0.000 0.429 166 K N -0.923 119.549 120.400 0.120 0.000 2.097 166 K HA -0.129 4.188 4.320 -0.005 0.000 0.205 166 K C 1.916 178.580 176.600 0.106 0.000 1.050 166 K CA 1.211 57.556 56.287 0.098 0.000 0.938 166 K CB -0.300 32.258 32.500 0.096 0.000 0.718 166 K HN 0.205 nan 8.250 nan 0.000 0.442 167 F N 1.694 121.653 119.950 0.016 0.000 2.102 167 F HA -0.197 4.327 4.527 -0.005 0.000 0.298 167 F C 1.991 177.790 175.800 -0.001 0.000 1.105 167 F CA 1.309 59.300 58.000 -0.014 0.000 1.239 167 F CB -0.064 38.904 39.000 -0.053 0.000 0.991 167 F HN -0.178 nan 8.300 nan 0.000 0.474 168 V N -1.616 118.439 119.914 0.236 0.000 3.461 168 V HA 0.371 4.489 4.120 -0.005 0.000 0.267 168 V C 1.477 177.588 176.094 0.029 0.000 1.186 168 V CA 0.526 62.903 62.300 0.129 0.000 1.154 168 V CB -0.940 30.972 31.823 0.148 0.000 0.802 168 V HN 0.689 nan 8.190 nan 0.000 0.474 169 G N 2.355 111.168 108.800 0.020 0.000 2.536 169 G HA2 -0.423 3.534 3.960 -0.005 0.000 0.280 169 G HA3 -0.423 3.534 3.960 -0.005 0.000 0.280 169 G C 0.654 175.564 174.900 0.017 0.000 1.152 169 G CA 0.638 45.738 45.100 0.000 0.000 0.970 169 G HN 0.775 nan 8.290 nan 0.000 0.549 170 D N 1.074 121.477 120.400 0.005 0.000 2.348 170 D HA 0.036 4.673 4.640 -0.005 0.000 0.216 170 D C 1.154 177.466 176.300 0.020 0.000 0.970 170 D CA 1.374 55.381 54.000 0.012 0.000 0.889 170 D CB -0.863 39.939 40.800 0.003 0.000 0.912 170 D HN 0.494 nan 8.370 nan 0.000 0.524 171 T N 1.198 115.763 114.554 0.018 0.000 2.933 171 T HA 0.109 4.456 4.350 -0.005 0.000 0.306 171 T C 0.340 175.077 174.700 0.062 0.000 1.045 171 T CA -0.312 61.805 62.100 0.029 0.000 1.143 171 T CB 1.638 70.510 68.868 0.007 0.000 1.003 171 T HN -0.092 nan 8.240 nan 0.000 0.540 172 V N 5.573 125.529 119.914 0.070 0.000 2.488 172 V HA 0.205 4.322 4.120 -0.005 0.000 0.277 172 V C 0.365 176.533 176.094 0.124 0.000 1.046 172 V CA -0.242 62.107 62.300 0.083 0.000 0.986 172 V CB 0.436 32.301 31.823 0.071 0.000 0.989 172 V HN 0.650 nan 8.190 nan 0.000 0.475 173 L N 5.728 127.029 121.223 0.129 0.000 2.313 173 L HA 0.484 4.821 4.340 -0.005 0.000 0.273 173 L C 0.364 177.321 176.870 0.144 0.000 1.028 173 L CA -0.125 54.826 54.840 0.185 0.000 0.871 173 L CB 0.756 42.923 42.059 0.181 0.000 1.242 173 L HN 0.608 nan 8.230 nan 0.000 0.434 174 E N 1.931 122.217 120.200 0.143 0.000 2.313 174 E HA 0.191 4.539 4.350 -0.005 0.000 0.272 174 E C -0.909 175.676 176.600 -0.025 0.000 1.038 174 E CA -0.612 55.813 56.400 0.042 0.000 0.863 174 E CB 1.558 31.262 29.700 0.007 0.000 1.060 174 E HN 0.399 nan 8.360 nan 0.000 0.402 175 D N 2.004 122.369 120.400 -0.059 0.000 2.225 175 D HA 0.067 4.704 4.640 -0.005 0.000 0.249 175 D C -0.526 175.678 176.300 -0.161 0.000 1.052 175 D CA -0.138 53.801 54.000 -0.101 0.000 0.909 175 D CB 0.836 41.599 40.800 -0.063 0.000 1.186 175 D HN 0.354 nan 8.370 nan 0.000 0.431 176 D N 1.015 121.295 120.400 -0.199 0.000 2.735 176 D HA -0.197 4.440 4.640 -0.005 0.000 0.235 176 D C 0.083 176.216 176.300 -0.279 0.000 1.175 176 D CA 0.584 54.458 54.000 -0.210 0.000 0.683 176 D CB -1.091 39.631 40.800 -0.130 0.000 1.008 176 D HN 0.407 nan 8.370 nan 0.000 0.416 177 I N 0.345 120.628 120.570 -0.478 0.000 2.618 177 I HA -0.041 4.126 4.170 -0.005 0.000 0.284 177 I C 1.239 177.045 176.117 -0.519 0.000 1.146 177 I CA 0.585 61.534 61.300 -0.585 0.000 1.425 177 I CB 0.507 37.899 38.000 -1.013 0.000 1.383 177 I HN -0.220 nan 8.210 nan 0.000 0.562 178 K N 6.564 126.802 120.400 -0.270 0.000 2.206 178 K HA 0.518 4.836 4.320 -0.005 0.000 0.264 178 K C -0.878 175.713 176.600 -0.015 0.000 0.967 178 K CA -0.639 55.580 56.287 -0.114 0.000 0.844 178 K CB 1.504 33.961 32.500 -0.072 0.000 1.099 178 K HN 0.512 nan 8.250 nan 0.000 0.441 179 E N 1.835 122.107 120.200 0.121 0.000 2.343 179 E HA 0.248 4.595 4.350 -0.005 0.000 0.260 179 E C -0.026 176.716 176.600 0.236 0.000 0.908 179 E CA -0.518 55.992 56.400 0.184 0.000 0.814 179 E CB 1.690 31.546 29.700 0.260 0.000 1.302 179 E HN 0.854 nan 8.360 nan 0.000 0.408 180 G N 3.833 112.717 108.800 0.140 0.000 2.556 180 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.283 180 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.283 180 G C 0.369 175.284 174.900 0.025 0.000 1.177 180 G CA 0.390 45.557 45.100 0.112 0.000 0.978 180 G HN 0.584 nan 8.290 nan 0.000 0.554 181 D N 0.593 120.942 120.400 -0.084 0.000 2.349 181 D HA 0.288 4.925 4.640 -0.005 0.000 0.215 181 D C 0.845 176.915 176.300 -0.384 0.000 1.016 181 D CA 0.283 54.087 54.000 -0.328 0.000 0.870 181 D CB -0.037 40.436 40.800 -0.546 0.000 0.917 181 D HN 0.192 nan 8.370 nan 0.000 0.524 182 F N 0.284 120.258 119.950 0.039 0.000 2.371 182 F HA 0.377 4.901 4.527 -0.005 0.000 0.329 182 F C 0.975 176.789 175.800 0.024 0.000 1.107 182 F CA -0.189 57.847 58.000 0.061 0.000 1.137 182 F CB 1.343 40.393 39.000 0.083 0.000 1.214 182 F HN -0.448 nan 8.300 nan 0.000 0.536 183 T N 2.239 116.915 114.554 0.203 0.000 2.921 183 T HA 0.544 4.891 4.350 -0.005 0.000 0.297 183 T C -1.522 173.224 174.700 0.076 0.000 1.013 183 T CA -0.672 61.448 62.100 0.033 0.000 0.990 183 T CB 1.037 69.879 68.868 -0.042 0.000 1.023 183 T HN 0.476 nan 8.240 nan 0.000 0.447 184 Y N 0.666 120.873 120.300 -0.156 0.000 2.625 184 Y HA 0.816 5.363 4.550 -0.005 0.000 0.338 184 Y C -1.109 174.581 175.900 -0.350 0.000 1.123 184 Y CA -1.367 56.583 58.100 -0.251 0.000 1.046 184 Y CB 1.303 39.573 38.460 -0.317 0.000 1.299 184 Y HN 0.501 nan 8.280 nan 0.000 0.464 185 N N -0.152 118.435 118.700 -0.188 0.000 2.242 185 N HA 0.450 5.187 4.740 -0.005 0.000 0.292 185 N C -2.112 173.202 175.510 -0.327 0.000 1.125 185 N CA -0.864 51.991 53.050 -0.324 0.000 0.783 185 N CB 1.646 40.046 38.487 -0.145 0.000 1.558 185 N HN 0.519 nan 8.380 nan 0.000 0.472 186 Y N 0.189 120.447 120.300 -0.070 0.000 2.304 186 Y HA 0.482 5.029 4.550 -0.005 0.000 0.328 186 Y C 0.972 176.874 175.900 0.003 0.000 1.123 186 Y CA -0.633 57.404 58.100 -0.106 0.000 1.218 186 Y CB 1.038 39.322 38.460 -0.293 0.000 1.207 186 Y HN 0.430 nan 8.280 nan 0.000 0.495 187 T N 0.854 115.545 114.554 0.229 0.000 2.896 187 T HA 0.729 5.076 4.350 -0.005 0.000 0.297 187 T C -1.648 173.181 174.700 0.216 0.000 1.108 187 T CA -0.889 61.319 62.100 0.179 0.000 1.004 187 T CB 1.858 70.860 68.868 0.224 0.000 1.159 187 T HN 0.468 nan 8.240 nan 0.000 0.499 188 L N 1.220 122.496 121.223 0.089 0.000 2.410 188 L HA 0.868 5.205 4.340 -0.005 0.000 0.270 188 L C -2.177 174.758 176.870 0.109 0.000 0.983 188 L CA -0.538 54.385 54.840 0.138 0.000 0.822 188 L CB 1.633 43.724 42.059 0.054 0.000 1.285 188 L HN 0.879 nan 8.230 nan 0.000 0.409 189 W N 2.720 124.087 121.300 0.112 0.000 2.844 189 W HA 0.794 5.450 4.660 -0.007 0.000 0.340 189 W C -0.352 176.381 176.519 0.357 0.000 1.093 189 W CA -0.333 57.133 57.345 0.201 0.000 1.212 189 W CB 2.338 31.862 29.460 0.108 0.000 1.422 189 W HN 0.688 nan 8.180 nan 0.000 0.515 190 T N -1.294 113.619 114.554 0.597 0.000 2.901 190 T HA 0.652 4.999 4.350 -0.005 0.000 0.293 190 T C -0.280 174.548 174.700 0.213 0.000 1.084 190 T CA -1.271 61.059 62.100 0.384 0.000 1.008 190 T CB 1.540 70.480 68.868 0.119 0.000 1.170 190 T HN 0.385 nan 8.240 nan 0.000 0.509 191 R N 0.988 121.328 120.500 -0.268 0.000 2.643 191 R HA 0.354 4.691 4.340 -0.005 0.000 0.270 191 R C 0.503 176.648 176.300 -0.259 0.000 1.061 191 R CA -0.422 55.318 56.100 -0.601 0.000 1.107 191 R CB 0.606 30.462 30.300 -0.741 0.000 0.999 191 R HN 0.556 nan 8.270 nan 0.000 0.460 192 K N 0.000 120.252 120.400 -0.247 0.000 2.780 192 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 192 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 192 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543