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 1nm6_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEIXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKEXXXG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQFG 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.095 174.090 0.009 0.000 1.270 1 c CA 0.000 56.318 56.329 -0.019 0.000 1.963 1 c CB 0.000 42.447 42.510 -0.104 0.000 2.134 2 G N 0.940 109.755 108.800 0.026 0.000 2.175 2 G HA2 -0.204 3.710 3.960 -0.076 0.000 0.265 2 G HA3 -0.204 3.710 3.960 -0.076 0.000 0.265 2 G C -0.304 174.790 174.900 0.322 0.000 0.979 2 G CA 0.773 45.883 45.100 0.017 0.000 0.663 2 G HN 1.365 nan 8.290 nan 0.000 0.533 3 L N 0.781 122.187 121.223 0.306 0.000 2.294 3 L HA 0.489 4.784 4.340 -0.076 0.000 0.283 3 L C 0.763 177.640 176.870 0.011 0.000 1.015 3 L CA -0.915 54.039 54.840 0.190 0.000 0.831 3 L CB 1.274 43.383 42.059 0.085 0.000 1.217 3 L HN 0.082 nan 8.230 nan 0.000 0.420 4 R N 3.812 124.386 120.500 0.125 0.000 2.340 4 R HA 0.182 4.476 4.340 -0.076 0.000 0.300 4 R C -1.637 174.584 176.300 -0.131 0.000 1.069 4 R CA -1.593 54.478 56.100 -0.049 0.000 0.984 4 R CB 0.749 31.082 30.300 0.056 0.000 1.003 4 R HN 0.298 nan 8.270 nan 0.000 0.459 5 P HA -0.189 nan 4.420 nan 0.000 0.216 5 P C 0.672 177.839 177.300 -0.221 0.000 1.153 5 P CA 1.407 64.363 63.100 -0.240 0.000 0.858 5 P CB 0.203 31.747 31.700 -0.261 0.000 0.789 6 L N -4.054 117.011 121.223 -0.263 0.000 2.591 6 L HA 0.085 4.379 4.340 -0.076 0.000 0.228 6 L C 1.217 177.628 176.870 -0.765 0.000 1.133 6 L CA 0.515 55.072 54.840 -0.472 0.000 0.880 6 L CB -0.260 41.474 42.059 -0.542 0.000 1.033 6 L HN -0.015 nan 8.230 nan 0.000 0.450 7 F N -0.942 118.959 119.950 -0.081 0.000 1.948 7 F HA 0.117 4.596 4.527 -0.080 0.000 0.221 7 F C 2.100 177.905 175.800 0.007 0.000 1.234 7 F CA -0.340 57.648 58.000 -0.020 0.000 1.301 7 F CB -0.190 38.819 39.000 0.015 0.000 1.848 7 F HN -0.311 nan 8.300 nan 0.000 0.260 8 E N 0.927 121.281 120.200 0.256 0.000 2.097 8 E HA -0.218 4.087 4.350 -0.076 0.000 0.196 8 E C 1.756 178.391 176.600 0.059 0.000 1.000 8 E CA 1.463 57.955 56.400 0.153 0.000 0.804 8 E CB -0.214 29.591 29.700 0.176 0.000 0.740 8 E HN 0.048 nan 8.360 nan 0.000 0.454 9 K N 0.556 120.962 120.400 0.010 0.000 2.147 9 K HA -0.120 4.154 4.320 -0.076 0.000 0.205 9 K C 1.092 177.670 176.600 -0.036 0.000 1.049 9 K CA 1.326 57.594 56.287 -0.033 0.000 0.936 9 K CB 0.072 32.521 32.500 -0.085 0.000 0.722 9 K HN 0.186 nan 8.250 nan 0.000 0.446 10 K N -1.430 118.941 120.400 -0.049 0.000 2.455 10 K HA 0.277 4.551 4.320 -0.076 0.000 0.206 10 K C -0.064 176.518 176.600 -0.030 0.000 1.027 10 K CA 0.127 56.380 56.287 -0.056 0.000 1.113 10 K CB 0.790 33.230 32.500 -0.101 0.000 0.850 10 K HN -0.112 nan 8.250 nan 0.000 0.503 11 S N 0.672 116.374 115.700 0.004 0.000 3.631 11 S HA -0.131 4.293 4.470 -0.076 0.000 0.366 11 S C -0.306 174.316 174.600 0.036 0.000 0.993 11 S CA 0.269 58.485 58.200 0.027 0.000 1.167 11 S CB -1.241 61.967 63.200 0.013 0.000 0.909 11 S HN 0.462 nan 8.310 nan 0.000 0.478 12 L N 1.247 122.505 121.223 0.058 0.000 2.346 12 L HA 0.612 4.906 4.340 -0.076 0.000 0.274 12 L C 0.670 177.701 176.870 0.269 0.000 1.007 12 L CA -0.841 54.051 54.840 0.087 0.000 0.818 12 L CB 1.731 43.761 42.059 -0.049 0.000 1.284 12 L HN 0.359 nan 8.230 nan 0.000 0.424 13 E N 1.798 122.150 120.200 0.253 0.000 2.664 13 E HA 0.785 5.090 4.350 -0.076 0.000 0.245 13 E C -0.537 176.242 176.600 0.298 0.000 1.016 13 E CA -0.557 55.999 56.400 0.260 0.000 0.963 13 E CB 1.786 31.563 29.700 0.129 0.000 1.360 13 E HN 0.423 nan 8.360 nan 0.000 0.472 17 V N 5.399 125.345 119.914 0.053 0.000 2.481 17 V HA 0.368 4.442 4.120 -0.076 0.000 0.286 17 V C 0.695 176.818 176.094 0.049 0.000 1.042 17 V CA -0.246 62.082 62.300 0.047 0.000 0.928 17 V CB 1.308 33.160 31.823 0.048 0.000 0.986 17 V HN 0.885 nan 8.190 nan 0.000 0.462 18 E N 1.699 121.921 120.200 0.038 0.000 2.476 18 E HA -0.184 4.120 4.350 -0.076 0.000 0.251 18 E C 0.505 177.128 176.600 0.038 0.000 1.130 18 E CA 0.990 57.411 56.400 0.035 0.000 0.736 18 E CB -1.104 28.620 29.700 0.039 0.000 1.298 18 E HN 1.007 nan 8.360 nan 0.000 0.400 19 G N -0.251 108.566 108.800 0.029 0.000 2.857 19 G HA2 0.725 4.639 3.960 -0.076 0.000 0.217 19 G HA3 0.725 4.639 3.960 -0.076 0.000 0.217 19 G C -0.098 174.807 174.900 0.009 0.000 1.357 19 G CA 0.356 45.468 45.100 0.021 0.000 1.033 19 G HN 0.378 nan 8.290 nan 0.000 0.571 20 S N -1.250 114.448 115.700 -0.004 0.000 2.651 20 S HA 0.501 4.925 4.470 -0.076 0.000 0.279 20 S C -1.705 172.886 174.600 -0.014 0.000 1.148 20 S CA -0.841 57.357 58.200 -0.003 0.000 0.837 20 S CB 2.015 65.215 63.200 0.000 0.000 1.138 20 S HN 0.345 nan 8.310 nan 0.000 0.478 21 D N 1.683 122.084 120.400 0.001 0.000 2.424 21 D HA 0.516 5.110 4.640 -0.076 0.000 0.244 21 D C 0.553 176.868 176.300 0.025 0.000 1.134 21 D CA 0.392 54.399 54.000 0.012 0.000 0.881 21 D CB 1.005 41.835 40.800 0.049 0.000 1.191 21 D HN 0.854 nan 8.370 nan 0.000 0.445 22 A N 2.851 125.688 122.820 0.029 0.000 2.366 22 A HA 0.212 4.486 4.320 -0.076 0.000 0.249 22 A C 0.523 178.171 177.584 0.106 0.000 1.084 22 A CA -0.362 51.686 52.037 0.019 0.000 0.794 22 A CB 0.348 19.326 19.000 -0.037 0.000 1.034 22 A HN 0.545 nan 8.150 nan 0.000 0.491 23 E N 0.164 120.375 120.200 0.018 0.000 2.345 23 E HA 0.330 4.635 4.350 -0.076 0.000 0.259 23 E C -0.577 176.024 176.600 0.001 0.000 1.117 23 E CA -0.368 56.058 56.400 0.043 0.000 0.913 23 E CB 0.839 30.610 29.700 0.118 0.000 1.057 23 E HN 0.557 nan 8.360 nan 0.000 0.432 24 I N 1.631 122.164 120.570 -0.062 0.000 2.683 24 I HA -0.018 4.106 4.170 -0.076 0.000 0.286 24 I C 1.345 177.522 176.117 0.100 0.000 1.175 24 I CA 0.834 62.070 61.300 -0.107 0.000 1.429 24 I CB 0.042 37.979 38.000 -0.105 0.000 1.371 24 I HN 0.889 nan 8.210 nan 0.000 0.569 25 G N 5.057 113.921 108.800 0.106 0.000 2.155 25 G HA2 -0.351 3.564 3.960 -0.076 0.000 0.257 25 G HA3 -0.351 3.564 3.960 -0.076 0.000 0.257 25 G C 0.876 175.814 174.900 0.065 0.000 0.983 25 G CA 0.617 45.769 45.100 0.086 0.000 0.676 25 G HN 0.716 nan 8.290 nan 0.000 0.528 26 M N -0.057 119.522 119.600 -0.034 0.000 2.229 26 M HA 0.202 4.636 4.480 -0.076 0.000 0.264 26 M C 1.399 177.318 176.300 -0.634 0.000 1.063 26 M CA 1.995 57.072 55.300 -0.371 0.000 1.114 26 M CB 0.243 32.635 32.600 -0.348 0.000 1.387 26 M HN 0.329 nan 8.290 nan 0.000 0.420 27 S N 0.497 115.829 115.700 -0.614 0.000 2.204 27 S HA 0.336 4.761 4.470 -0.076 0.000 0.147 27 S C -1.915 172.113 174.600 -0.953 0.000 1.711 27 S CA -1.372 56.234 58.200 -0.989 0.000 1.274 27 S CB 0.642 63.499 63.200 -0.571 0.000 1.257 27 S HN 0.234 nan 8.310 nan 0.000 0.404 28 P HA -0.013 nan 4.420 nan 0.000 0.228 28 P C 0.663 177.803 177.300 -0.266 0.000 1.151 28 P CA 0.648 63.452 63.100 -0.492 0.000 0.770 28 P CB -0.252 31.235 31.700 -0.355 0.000 0.786 29 W N -1.044 120.263 121.300 0.013 0.000 3.290 29 W HA 0.439 5.059 4.660 -0.067 0.000 0.287 29 W C 0.607 177.166 176.519 0.066 0.000 1.288 29 W CA -0.717 56.647 57.345 0.033 0.000 1.725 29 W CB -1.440 28.025 29.460 0.009 0.000 1.103 29 W HN -0.164 nan 8.180 nan 0.000 0.670 30 Q N 2.049 121.877 119.800 0.047 0.000 2.300 30 Q HA 0.294 4.588 4.340 -0.076 0.000 0.280 30 Q C -0.742 175.410 176.000 0.252 0.000 1.033 30 Q CA 0.323 56.202 55.803 0.126 0.000 0.903 30 Q CB 0.901 29.610 28.738 -0.049 0.000 1.195 30 Q HN 0.116 nan 8.270 nan 0.000 0.386 31 V N 5.459 125.557 119.914 0.307 0.000 2.656 31 V HA 0.437 4.511 4.120 -0.076 0.000 0.307 31 V C -0.486 175.842 176.094 0.390 0.000 1.051 31 V CA -0.841 61.644 62.300 0.308 0.000 0.893 31 V CB 1.945 33.911 31.823 0.239 0.000 0.999 31 V HN 0.909 nan 8.190 nan 0.000 0.426 32 M N 5.293 125.065 119.600 0.286 0.000 2.205 32 M HA 0.559 4.994 4.480 -0.076 0.000 0.344 32 M C -1.512 174.875 176.300 0.146 0.000 1.085 32 M CA -0.567 54.847 55.300 0.189 0.000 1.001 32 M CB 1.040 33.498 32.600 -0.237 0.000 1.626 32 M HN 0.540 nan 8.290 nan 0.000 0.442 33 L N 5.753 127.078 121.223 0.171 0.000 2.278 33 L HA 0.382 4.676 4.340 -0.076 0.000 0.287 33 L C -1.075 175.906 176.870 0.185 0.000 1.072 33 L CA -0.265 54.664 54.840 0.149 0.000 0.819 33 L CB 0.528 42.654 42.059 0.111 0.000 1.176 33 L HN 0.634 nan 8.230 nan 0.000 0.435 34 F N 4.463 124.406 119.950 -0.011 0.000 2.467 34 F HA 0.473 4.966 4.527 -0.056 0.000 0.336 34 F C 0.500 176.287 175.800 -0.022 0.000 1.123 34 F CA -0.610 57.371 58.000 -0.031 0.000 0.964 34 F CB 1.187 40.159 39.000 -0.048 0.000 1.136 34 F HN 0.414 nan 8.300 nan 0.000 0.447 35 R N 1.797 122.002 120.500 -0.492 0.000 2.611 35 R HA 0.388 4.682 4.340 -0.076 0.000 0.243 35 R C -0.163 175.808 176.300 -0.549 0.000 1.260 35 R CA -0.030 55.837 56.100 -0.388 0.000 1.095 35 R CB 0.501 30.616 30.300 -0.309 0.000 1.259 35 R HN 0.737 nan 8.270 nan 0.000 0.575 36 S N 2.199 117.816 115.700 -0.139 0.000 2.506 36 S HA 0.163 4.587 4.470 -0.076 0.000 0.291 36 S C -1.811 172.725 174.600 -0.106 0.000 1.230 36 S CA -1.242 56.893 58.200 -0.108 0.000 1.107 36 S CB 0.249 63.409 63.200 -0.067 0.000 0.942 36 S HN 0.443 nan 8.310 nan 0.000 0.502 37 P HA 0.206 nan 4.420 nan 0.000 0.277 37 P C -0.785 176.387 177.300 -0.213 0.000 1.240 37 P CA -0.642 62.386 63.100 -0.119 0.000 0.798 37 P CB 0.537 32.186 31.700 -0.085 0.000 0.979 38 Q N 1.624 121.297 119.800 -0.211 0.000 2.244 38 Q HA 0.110 4.404 4.340 -0.076 0.000 0.276 38 Q C 0.276 176.043 176.000 -0.388 0.000 1.122 38 Q CA 0.640 56.197 55.803 -0.411 0.000 0.920 38 Q CB 0.131 28.861 28.738 -0.014 0.000 1.186 38 Q HN 0.507 nan 8.270 nan 0.000 0.393 39 E N 1.267 121.059 120.200 -0.680 0.000 2.437 39 E HA 0.373 4.678 4.350 -0.076 0.000 0.280 39 E C -1.478 174.984 176.600 -0.231 0.000 1.044 39 E CA -1.103 55.130 56.400 -0.278 0.000 0.826 39 E CB 0.652 30.259 29.700 -0.156 0.000 1.358 39 E HN 0.265 nan 8.360 nan 0.000 0.459 40 L N 2.047 123.276 121.223 0.009 0.000 2.410 40 L HA 0.118 4.412 4.340 -0.076 0.000 0.273 40 L C -0.205 176.686 176.870 0.034 0.000 1.144 40 L CA -0.139 54.751 54.840 0.083 0.000 0.863 40 L CB 0.748 42.869 42.059 0.102 0.000 1.140 40 L HN 0.772 nan 8.230 nan 0.000 0.463 41 L N 4.245 125.497 121.223 0.048 0.000 2.356 41 L HA 0.274 4.569 4.340 -0.076 0.000 0.193 41 L C 0.310 177.221 176.870 0.068 0.000 1.087 41 L CA 0.769 55.626 54.840 0.029 0.000 0.817 41 L CB 0.346 42.410 42.059 0.007 0.000 1.035 41 L HN 0.767 nan 8.230 nan 0.000 0.482 42 c N -2.501 116.160 118.600 0.102 0.000 3.284 42 c HA 0.629 5.153 4.570 -0.076 0.000 0.348 42 c C 0.392 174.595 174.090 0.189 0.000 1.448 42 c CA -0.584 55.816 56.329 0.118 0.000 1.223 42 c CB 1.068 43.607 42.510 0.048 0.000 1.588 42 c HN 0.556 nan 8.230 nan 0.000 0.451 43 G N -0.060 108.858 108.800 0.196 0.000 2.552 43 G HA2 0.916 4.830 3.960 -0.076 0.000 0.318 43 G HA3 0.916 4.830 3.960 -0.076 0.000 0.318 43 G C -0.710 174.311 174.900 0.203 0.000 1.240 43 G CA 0.397 45.649 45.100 0.254 0.000 1.002 43 G HN 1.718 nan 8.290 nan 0.000 0.493 44 A N -1.004 121.952 122.820 0.226 0.000 2.438 44 A HA 0.836 5.110 4.320 -0.076 0.000 0.301 44 A C -0.492 177.233 177.584 0.235 0.000 1.101 44 A CA 0.193 52.355 52.037 0.208 0.000 0.621 44 A CB 0.845 19.960 19.000 0.192 0.000 1.350 44 A HN 2.159 nan 8.150 nan 0.000 0.496 45 S N -0.814 115.027 115.700 0.235 0.000 2.564 45 S HA 0.694 5.118 4.470 -0.076 0.000 0.274 45 S C -1.346 173.405 174.600 0.252 0.000 1.124 45 S CA -0.574 57.784 58.200 0.265 0.000 0.869 45 S CB 1.462 64.808 63.200 0.244 0.000 1.105 45 S HN 1.881 nan 8.310 nan 0.000 0.472 46 L N 2.963 124.354 121.223 0.280 0.000 2.260 46 L HA 0.564 4.858 4.340 -0.076 0.000 0.289 46 L C 0.477 177.471 176.870 0.206 0.000 1.057 46 L CA -0.450 54.541 54.840 0.252 0.000 0.811 46 L CB 0.495 42.707 42.059 0.256 0.000 1.184 46 L HN 0.861 nan 8.230 nan 0.000 0.429 47 I N 1.232 121.924 120.570 0.204 0.000 4.139 47 I HA 0.413 4.538 4.170 -0.076 0.000 0.335 47 I C 0.316 176.530 176.117 0.161 0.000 1.327 47 I CA 0.239 61.626 61.300 0.144 0.000 1.112 47 I CB 0.018 38.098 38.000 0.133 0.000 1.058 47 I HN 0.602 nan 8.210 nan 0.000 0.396 48 S N 0.484 116.335 115.700 0.251 0.000 2.683 48 S HA 0.169 4.594 4.470 -0.076 0.000 0.269 48 S C -0.257 174.575 174.600 0.385 0.000 1.165 48 S CA -0.005 58.382 58.200 0.310 0.000 0.840 48 S CB 0.891 64.284 63.200 0.322 0.000 1.169 48 S HN 0.246 nan 8.310 nan 0.000 0.490 49 D N -0.022 120.587 120.400 0.348 0.000 2.371 49 D HA 0.061 4.656 4.640 -0.076 0.000 0.221 49 D C 1.157 177.511 176.300 0.090 0.000 0.986 49 D CA 0.602 54.700 54.000 0.163 0.000 0.899 49 D CB -0.158 40.534 40.800 -0.179 0.000 0.902 49 D HN 0.541 nan 8.370 nan 0.000 0.530 50 R N -2.005 118.561 120.500 0.111 0.000 2.541 50 R HA 0.215 4.510 4.340 -0.076 0.000 0.332 50 R C -0.711 175.442 176.300 -0.244 0.000 0.951 50 R CA -0.399 55.651 56.100 -0.084 0.000 1.136 50 R CB 0.543 30.736 30.300 -0.178 0.000 1.449 50 R HN 0.075 nan 8.270 nan 0.000 0.531 51 W N 0.695 122.055 121.300 0.099 0.000 2.632 51 W HA 0.512 5.127 4.660 -0.076 0.000 0.328 51 W C -0.562 176.027 176.519 0.117 0.000 1.044 51 W CA -0.673 56.730 57.345 0.097 0.000 1.225 51 W CB 1.788 31.289 29.460 0.068 0.000 1.396 51 W HN -0.360 nan 8.180 nan 0.000 0.499 52 V N 4.745 124.873 119.914 0.357 0.000 2.588 52 V HA 0.424 4.498 4.120 -0.076 0.000 0.304 52 V C -0.852 175.419 176.094 0.296 0.000 1.042 52 V CA -1.058 61.408 62.300 0.277 0.000 0.877 52 V CB 1.530 33.474 31.823 0.201 0.000 0.996 52 V HN 0.362 nan 8.190 nan 0.000 0.425 53 L N 4.315 125.694 121.223 0.260 0.000 2.322 53 L HA 0.908 5.203 4.340 -0.076 0.000 0.279 53 L C 0.007 177.006 176.870 0.216 0.000 1.036 53 L CA 0.992 55.983 54.840 0.251 0.000 0.807 53 L CB 1.882 44.079 42.059 0.230 0.000 1.226 53 L HN 0.873 nan 8.230 nan 0.000 0.433 54 T N 2.604 117.277 114.554 0.198 0.000 2.648 54 T HA 0.779 5.083 4.350 -0.076 0.000 0.304 54 T C -1.516 173.241 174.700 0.095 0.000 1.312 54 T CA -0.053 62.131 62.100 0.139 0.000 1.023 54 T CB 0.990 69.922 68.868 0.106 0.000 1.612 54 T HN 0.886 nan 8.240 nan 0.000 0.487 55 A N 0.678 123.504 122.820 0.011 0.000 2.309 55 A HA 0.728 5.003 4.320 -0.076 0.000 0.298 55 A C 1.488 178.968 177.584 -0.174 0.000 1.165 55 A CA 0.279 52.284 52.037 -0.054 0.000 0.821 55 A CB 0.354 19.295 19.000 -0.097 0.000 1.102 55 A HN 1.224 nan 8.150 nan 0.000 0.500 56 A N 1.545 124.209 122.820 -0.260 0.000 1.940 56 A HA -0.206 4.069 4.320 -0.076 0.000 0.219 56 A C 1.835 179.172 177.584 -0.411 0.000 1.176 56 A CA 1.933 53.667 52.037 -0.505 0.000 0.631 56 A CB -1.074 17.199 19.000 -1.212 0.000 0.814 56 A HN 1.130 nan 8.150 nan 0.000 0.446 57 H N -1.637 117.300 119.070 -0.221 0.000 2.518 57 H HA -0.090 4.420 4.556 -0.075 0.000 0.289 57 H C 1.804 177.156 175.328 0.039 0.000 1.051 57 H CA 1.393 57.476 56.048 0.058 0.000 1.280 57 H CB -0.768 29.110 29.762 0.194 0.000 1.380 57 H HN 0.429 nan 8.280 nan 0.000 0.566 58 c N 1.112 119.461 118.600 -0.418 0.000 2.446 58 c HA 0.172 4.696 4.570 -0.076 0.000 0.279 58 c C 1.552 175.588 174.090 -0.089 0.000 1.366 58 c CA -0.047 56.130 56.329 -0.253 0.000 1.763 58 c CB -0.693 41.685 42.510 -0.221 0.000 1.929 58 c HN 0.347 nan 8.230 nan 0.000 0.509 59 L N 0.070 121.246 121.223 -0.078 0.000 2.331 59 L HA 0.452 4.746 4.340 -0.076 0.000 0.268 59 L C 0.594 177.447 176.870 -0.029 0.000 1.015 59 L CA -0.197 54.617 54.840 -0.043 0.000 0.807 59 L CB 1.221 43.259 42.059 -0.035 0.000 1.293 59 L HN 0.105 nan 8.230 nan 0.000 0.451 60 T N -3.618 110.909 114.554 -0.045 0.000 2.937 60 T HA 0.297 4.601 4.350 -0.076 0.000 0.283 60 T C 0.716 175.387 174.700 -0.049 0.000 1.012 60 T CA -0.721 61.349 62.100 -0.050 0.000 0.997 60 T CB 1.630 70.468 68.868 -0.050 0.000 1.136 60 T HN 0.509 nan 8.240 nan 0.000 0.551 61 E N 0.933 121.097 120.200 -0.059 0.000 2.068 61 E HA -0.206 4.098 4.350 -0.076 0.000 0.207 61 E C 1.763 178.340 176.600 -0.039 0.000 1.032 61 E CA 2.047 58.414 56.400 -0.056 0.000 0.839 61 E CB -0.598 29.059 29.700 -0.072 0.000 0.758 61 E HN 0.703 nan 8.360 nan 0.000 0.457 62 N N 0.482 119.158 118.700 -0.039 0.000 2.571 62 N HA -0.069 4.626 4.740 -0.076 0.000 0.189 62 N C 0.334 175.826 175.510 -0.029 0.000 1.154 62 N CA 0.719 53.751 53.050 -0.030 0.000 0.907 62 N CB 0.170 38.639 38.487 -0.030 0.000 0.977 62 N HN 0.162 nan 8.380 nan 0.000 0.449 63 D N -0.315 120.064 120.400 -0.034 0.000 2.323 63 D HA 0.100 4.695 4.640 -0.076 0.000 0.209 63 D C 0.333 176.609 176.300 -0.040 0.000 0.973 63 D CA 0.535 54.511 54.000 -0.041 0.000 0.874 63 D CB 0.628 41.400 40.800 -0.047 0.000 0.930 63 D HN 0.239 nan 8.370 nan 0.000 0.521 64 L N -0.134 121.077 121.223 -0.020 0.000 2.283 64 L HA 0.548 4.842 4.340 -0.076 0.000 0.259 64 L C -0.557 176.338 176.870 0.040 0.000 1.027 64 L CA -0.895 53.947 54.840 0.004 0.000 0.828 64 L CB 2.305 44.370 42.059 0.009 0.000 1.380 64 L HN -0.302 nan 8.230 nan 0.000 0.425 65 L N 0.930 122.209 121.223 0.094 0.000 2.393 65 L HA 0.672 4.967 4.340 -0.076 0.000 0.260 65 L C -1.012 175.932 176.870 0.123 0.000 1.002 65 L CA -1.088 53.818 54.840 0.111 0.000 0.818 65 L CB 2.540 44.697 42.059 0.163 0.000 1.369 65 L HN 0.311 nan 8.230 nan 0.000 0.412 66 V N -0.554 119.413 119.914 0.087 0.000 2.417 66 V HA 0.625 4.699 4.120 -0.076 0.000 0.291 66 V C -0.498 175.633 176.094 0.061 0.000 1.024 66 V CA -0.732 61.622 62.300 0.089 0.000 0.861 66 V CB 1.406 33.282 31.823 0.088 0.000 0.985 66 V HN 0.728 nan 8.190 nan 0.000 0.436 67 R N 5.097 125.620 120.500 0.038 0.000 2.310 67 R HA 0.735 5.029 4.340 -0.076 0.000 0.324 67 R C -0.975 175.350 176.300 0.042 0.000 0.955 67 R CA -0.460 55.631 56.100 -0.015 0.000 0.830 67 R CB 1.809 32.017 30.300 -0.153 0.000 1.154 67 R HN 0.755 nan 8.270 nan 0.000 0.458 68 I N 0.690 121.302 120.570 0.070 0.000 2.562 68 I HA 0.407 4.531 4.170 -0.076 0.000 0.301 68 I C 1.065 177.248 176.117 0.110 0.000 1.003 68 I CA -0.512 60.861 61.300 0.122 0.000 1.127 68 I CB 2.001 40.086 38.000 0.142 0.000 1.304 68 I HN 0.885 nan 8.210 nan 0.000 0.446 69 G N 3.305 112.192 108.800 0.146 0.000 2.136 69 G HA2 -0.223 3.691 3.960 -0.076 0.000 0.242 69 G HA3 -0.223 3.691 3.960 -0.076 0.000 0.242 69 G C 0.088 175.052 174.900 0.107 0.000 0.989 69 G CA -0.290 44.896 45.100 0.143 0.000 0.682 69 G HN 0.607 nan 8.290 nan 0.000 0.522 70 K N -1.287 119.211 120.400 0.162 0.000 2.098 70 K HA 0.602 4.876 4.320 -0.076 0.000 0.257 70 K C 0.770 177.603 176.600 0.388 0.000 0.999 70 K CA -0.258 56.133 56.287 0.173 0.000 0.924 70 K CB 1.103 33.612 32.500 0.015 0.000 1.028 70 K HN 0.322 nan 8.250 nan 0.000 0.466 71 H N -0.488 118.703 119.070 0.201 0.000 1.920 71 H HA 0.125 4.622 4.556 -0.098 0.000 0.186 71 H C 0.067 175.591 175.328 0.326 0.000 0.924 71 H CA 0.242 56.427 56.048 0.228 0.000 1.039 71 H CB 0.195 29.990 29.762 0.055 0.000 1.126 71 H HN 0.463 nan 8.280 nan 0.000 0.379 72 S N 0.850 116.594 115.700 0.072 0.000 2.562 72 S HA 0.076 4.501 4.470 -0.076 0.000 0.281 72 S C 1.487 176.031 174.600 -0.093 0.000 1.333 72 S CA -0.076 58.110 58.200 -0.023 0.000 1.052 72 S CB 0.752 63.933 63.200 -0.032 0.000 0.884 72 S HN 0.547 nan 8.310 nan 0.000 0.506 73 R N 1.870 122.310 120.500 -0.101 0.000 2.057 73 R HA -0.062 4.233 4.340 -0.076 0.000 0.229 73 R C 2.130 178.242 176.300 -0.313 0.000 1.136 73 R CA 2.081 57.956 56.100 -0.375 0.000 0.952 73 R CB -0.870 29.397 30.300 -0.055 0.000 0.848 73 R HN 0.852 nan 8.270 nan 0.000 0.430 74 T N -1.240 113.228 114.554 -0.142 0.000 3.051 74 T HA 0.214 4.519 4.350 -0.076 0.000 0.255 74 T C 0.766 175.415 174.700 -0.085 0.000 1.085 74 T CA -0.332 61.712 62.100 -0.092 0.000 1.109 74 T CB 0.117 68.969 68.868 -0.027 0.000 0.921 74 T HN -0.037 nan 8.240 nan 0.000 0.488 75 R N 0.802 121.252 120.500 -0.084 0.000 2.500 75 R HA 0.468 4.762 4.340 -0.076 0.000 0.275 75 R C -0.179 176.083 176.300 -0.063 0.000 1.051 75 R CA -0.921 55.148 56.100 -0.051 0.000 1.088 75 R CB 0.249 30.526 30.300 -0.038 0.000 1.063 75 R HN 0.365 nan 8.270 nan 0.000 0.511 76 Y N 1.087 121.312 120.300 -0.124 0.000 2.488 76 Y HA 0.414 4.940 4.550 -0.040 0.000 0.385 76 Y C -0.033 175.804 175.900 -0.105 0.000 1.371 76 Y CA -0.624 57.394 58.100 -0.137 0.000 1.712 76 Y CB 0.735 39.127 38.460 -0.113 0.000 1.715 76 Y HN 0.542 nan 8.280 nan 0.000 0.607 77 R N 1.059 121.138 120.500 -0.701 0.000 2.633 77 R HA 0.207 4.501 4.340 -0.076 0.000 0.256 77 R C -0.921 175.232 176.300 -0.245 0.000 1.131 77 R CA 0.200 56.025 56.100 -0.458 0.000 0.994 77 R CB 0.314 30.547 30.300 -0.112 0.000 1.261 77 R HN 0.971 nan 8.270 nan 0.000 0.446 78 N N 2.186 120.792 118.700 -0.157 0.000 2.936 78 N HA -0.238 4.457 4.740 -0.076 0.000 0.236 78 N C 0.312 175.763 175.510 -0.098 0.000 0.930 78 N CA 1.359 54.359 53.050 -0.083 0.000 0.966 78 N CB -0.645 37.808 38.487 -0.057 0.000 1.090 78 N HN 0.541 nan 8.380 nan 0.000 0.592 79 I N 0.081 120.542 120.570 -0.181 0.000 3.669 79 I HA 0.017 4.141 4.170 -0.076 0.000 0.255 79 I C 0.947 176.993 176.117 -0.119 0.000 1.144 79 I CA -0.134 61.045 61.300 -0.202 0.000 1.447 79 I CB 0.144 37.900 38.000 -0.407 0.000 1.622 79 I HN 0.141 nan 8.210 nan 0.000 0.435 80 E N 3.195 123.286 120.200 -0.183 0.000 2.349 80 E HA 0.285 4.589 4.350 -0.076 0.000 0.262 80 E C -0.905 175.667 176.600 -0.046 0.000 1.088 80 E CA -0.501 55.837 56.400 -0.103 0.000 0.899 80 E CB 0.893 30.497 29.700 -0.160 0.000 1.044 80 E HN -0.061 nan 8.360 nan 0.000 0.420 81 K N 2.520 122.931 120.400 0.017 0.000 2.378 81 K HA 0.466 4.740 4.320 -0.076 0.000 0.252 81 K C -0.668 175.962 176.600 0.049 0.000 0.931 81 K CA -0.634 55.682 56.287 0.048 0.000 0.794 81 K CB 1.717 34.255 32.500 0.064 0.000 1.181 81 K HN 0.567 nan 8.250 nan 0.000 0.425 82 I N 1.515 122.119 120.570 0.057 0.000 2.354 82 I HA 0.275 4.400 4.170 -0.076 0.000 0.292 82 I C -0.106 176.033 176.117 0.037 0.000 0.989 82 I CA -0.474 60.851 61.300 0.042 0.000 1.188 82 I CB 1.725 39.749 38.000 0.040 0.000 1.342 82 I HN 0.341 nan 8.210 nan 0.000 0.457 83 S N 6.572 122.293 115.700 0.036 0.000 2.536 83 S HA 0.643 5.067 4.470 -0.076 0.000 0.298 83 S C -0.355 174.257 174.600 0.020 0.000 1.083 83 S CA -0.812 57.402 58.200 0.024 0.000 0.995 83 S CB 2.041 65.255 63.200 0.023 0.000 1.058 83 S HN 0.459 nan 8.310 nan 0.000 0.488 84 M N 2.193 121.795 119.600 0.003 0.000 2.342 84 M HA 0.449 4.884 4.480 -0.076 0.000 0.332 84 M C -0.896 175.392 176.300 -0.020 0.000 1.166 84 M CA -0.485 54.813 55.300 -0.003 0.000 1.086 84 M CB 0.655 33.249 32.600 -0.009 0.000 1.541 84 M HN 0.381 nan 8.290 nan 0.000 0.462 85 L N 1.396 122.605 121.223 -0.024 0.000 2.292 85 L HA 0.223 4.517 4.340 -0.076 0.000 0.284 85 L C 1.117 177.945 176.870 -0.069 0.000 1.065 85 L CA -0.064 54.748 54.840 -0.047 0.000 0.806 85 L CB 1.047 43.084 42.059 -0.035 0.000 1.175 85 L HN 0.837 nan 8.230 nan 0.000 0.431 86 E N 2.290 122.431 120.200 -0.098 0.000 2.075 86 E HA 0.047 4.352 4.350 -0.076 0.000 0.190 86 E C 0.099 176.622 176.600 -0.129 0.000 0.969 86 E CA 0.703 57.042 56.400 -0.102 0.000 0.815 86 E CB 0.677 30.310 29.700 -0.112 0.000 0.776 86 E HN 0.307 nan 8.360 nan 0.000 0.457 87 K N 0.338 120.637 120.400 -0.167 0.000 2.546 87 K HA 0.418 4.693 4.320 -0.076 0.000 0.264 87 K C -1.466 174.952 176.600 -0.305 0.000 0.937 87 K CA -0.613 55.499 56.287 -0.291 0.000 0.833 87 K CB 1.785 34.026 32.500 -0.430 0.000 1.378 87 K HN 0.081 nan 8.250 nan 0.000 0.432 88 I N 2.653 122.996 120.570 -0.379 0.000 2.493 88 I HA 0.386 4.511 4.170 -0.076 0.000 0.298 88 I C -0.967 174.930 176.117 -0.366 0.000 0.998 88 I CA -0.931 60.252 61.300 -0.194 0.000 1.137 88 I CB 1.180 39.128 38.000 -0.087 0.000 1.310 88 I HN 0.419 nan 8.210 nan 0.000 0.445 89 Y N 6.044 126.440 120.300 0.160 0.000 2.327 89 Y HA 0.526 5.030 4.550 -0.077 0.000 0.325 89 Y C -0.229 175.907 175.900 0.394 0.000 0.999 89 Y CA -0.557 57.689 58.100 0.243 0.000 1.195 89 Y CB 1.315 39.922 38.460 0.245 0.000 1.132 89 Y HN 0.284 nan 8.280 nan 0.000 0.455 90 I N 3.206 124.008 120.570 0.387 0.000 2.392 90 I HA 0.189 4.314 4.170 -0.076 0.000 0.295 90 I C 0.344 176.547 176.117 0.144 0.000 0.985 90 I CA -0.989 60.448 61.300 0.229 0.000 1.221 90 I CB 0.938 39.015 38.000 0.128 0.000 1.366 90 I HN 0.607 nan 8.210 nan 0.000 0.467 91 H N 8.403 127.238 119.070 -0.390 0.000 3.094 91 H HA 0.008 4.518 4.556 -0.076 0.000 0.320 91 H C -1.581 173.644 175.328 -0.173 0.000 1.000 91 H CA -0.868 54.715 56.048 -0.774 0.000 1.413 91 H CB 1.252 30.466 29.762 -0.914 0.000 1.405 91 H HN 0.382 nan 8.280 nan 0.000 0.586 92 P HA -0.121 nan 4.420 nan 0.000 0.219 92 P C 0.506 177.917 177.300 0.185 0.000 1.146 92 P CA 1.274 64.432 63.100 0.096 0.000 0.808 92 P CB 0.270 32.002 31.700 0.054 0.000 0.779 93 R N -1.491 119.218 120.500 0.347 0.000 2.552 93 R HA 0.123 4.417 4.340 -0.076 0.000 0.314 93 R C 0.263 176.614 176.300 0.085 0.000 1.041 93 R CA -0.683 55.522 56.100 0.176 0.000 1.076 93 R CB -0.452 29.929 30.300 0.134 0.000 1.290 93 R HN 0.151 nan 8.270 nan 0.000 0.563 94 Y N 2.052 122.374 120.300 0.037 0.000 2.650 94 Y HA -0.014 4.491 4.550 -0.075 0.000 0.331 94 Y C -0.013 175.883 175.900 -0.006 0.000 1.165 94 Y CA -0.774 57.323 58.100 -0.005 0.000 1.473 94 Y CB 0.123 38.634 38.460 0.086 0.000 1.224 94 Y HN -0.092 nan 8.280 nan 0.000 0.533 95 N N 8.630 127.107 118.700 -0.371 0.000 2.918 95 N HA 0.023 4.718 4.740 -0.076 0.000 0.247 95 N C -0.298 174.798 175.510 -0.689 0.000 1.117 95 N CA -0.553 52.172 53.050 -0.540 0.000 1.005 95 N CB -0.216 38.076 38.487 -0.324 0.000 1.297 95 N HN 0.822 nan 8.380 nan 0.000 0.513 96 W N 3.450 124.217 121.300 -0.889 0.000 2.979 96 W HA 0.193 4.808 4.660 -0.075 0.000 0.425 96 W C 0.861 177.191 176.519 -0.315 0.000 0.884 96 W CA -0.652 56.316 57.345 -0.628 0.000 2.044 96 W CB -0.810 28.338 29.460 -0.520 0.000 0.872 96 W HN 0.501 nan 8.180 nan 0.000 0.759 97 E N 3.186 123.185 120.200 -0.334 0.000 2.351 97 E HA -0.369 3.936 4.350 -0.076 0.000 0.249 97 E C 1.069 177.483 176.600 -0.310 0.000 1.062 97 E CA 3.152 59.385 56.400 -0.278 0.000 1.066 97 E CB -0.309 29.234 29.700 -0.262 0.000 0.955 97 E HN 0.443 nan 8.360 nan 0.000 0.504 98 N N -0.696 117.801 118.700 -0.337 0.000 2.299 98 N HA 0.090 4.784 4.740 -0.076 0.000 0.246 98 N C 0.083 175.334 175.510 -0.432 0.000 1.254 98 N CA 0.153 52.921 53.050 -0.470 0.000 0.879 98 N CB 0.072 38.306 38.487 -0.422 0.000 1.214 98 N HN 0.402 nan 8.380 nan 0.000 0.510 99 L N -0.588 120.485 121.223 -0.250 0.000 3.843 99 L HA -0.247 4.047 4.340 -0.076 0.000 0.411 99 L C -0.503 176.419 176.870 0.088 0.000 1.205 99 L CA 0.683 55.519 54.840 -0.006 0.000 0.945 99 L CB -1.809 40.276 42.059 0.042 0.000 1.929 99 L HN 0.280 nan 8.230 nan 0.000 0.934 100 D N 1.543 121.929 120.400 -0.024 0.000 2.455 100 D HA 0.197 4.791 4.640 -0.076 0.000 0.241 100 D C 0.903 177.227 176.300 0.040 0.000 1.138 100 D CA 0.407 54.410 54.000 0.005 0.000 0.877 100 D CB 0.447 41.206 40.800 -0.069 0.000 1.187 100 D HN 0.210 nan 8.370 nan 0.000 0.451 101 R N 1.823 122.326 120.500 0.005 0.000 3.261 101 R HA -0.196 4.098 4.340 -0.076 0.000 0.257 101 R C -0.831 175.487 176.300 0.030 0.000 1.014 101 R CA 0.398 56.427 56.100 -0.118 0.000 0.681 101 R CB -1.749 28.291 30.300 -0.434 0.000 1.155 101 R HN 0.463 nan 8.270 nan 0.000 0.424 102 D N 1.483 121.961 120.400 0.130 0.000 2.551 102 D HA 0.341 4.935 4.640 -0.076 0.000 0.223 102 D C -0.172 176.133 176.300 0.008 0.000 1.144 102 D CA 0.158 54.227 54.000 0.115 0.000 1.025 102 D CB 0.101 41.062 40.800 0.267 0.000 1.085 102 D HN 0.402 nan 8.370 nan 0.000 0.506 103 I N 1.008 121.516 120.570 -0.103 0.000 2.827 103 I HA 0.667 4.791 4.170 -0.076 0.000 0.298 103 I C -1.817 174.285 176.117 -0.026 0.000 1.235 103 I CA -0.596 60.699 61.300 -0.008 0.000 1.021 103 I CB 1.783 39.826 38.000 0.071 0.000 1.259 103 I HN 0.265 nan 8.210 nan 0.000 0.427 104 A N 7.001 129.926 122.820 0.175 0.000 2.594 104 A HA 0.807 5.082 4.320 -0.076 0.000 0.295 104 A C -2.124 175.727 177.584 0.445 0.000 1.071 104 A CA -0.511 51.718 52.037 0.318 0.000 0.685 104 A CB 1.674 20.753 19.000 0.131 0.000 1.285 104 A HN 0.618 nan 8.150 nan 0.000 0.405 105 L N 1.169 122.732 121.223 0.567 0.000 2.342 105 L HA 0.732 5.026 4.340 -0.076 0.000 0.271 105 L C -0.514 176.662 176.870 0.509 0.000 1.008 105 L CA -0.417 54.729 54.840 0.511 0.000 0.818 105 L CB 2.099 44.419 42.059 0.435 0.000 1.296 105 L HN 0.770 nan 8.230 nan 0.000 0.427 106 M N 3.052 122.907 119.600 0.426 0.000 2.204 106 M HA 0.388 4.823 4.480 -0.076 0.000 0.293 106 M C -0.863 175.455 176.300 0.031 0.000 0.994 106 M CA -0.462 54.970 55.300 0.221 0.000 0.925 106 M CB 2.436 35.114 32.600 0.131 0.000 1.577 106 M HN 0.355 nan 8.290 nan 0.000 0.439 107 K N 3.775 124.035 120.400 -0.232 0.000 2.201 107 K HA 0.629 4.904 4.320 -0.076 0.000 0.278 107 K C -1.151 175.236 176.600 -0.355 0.000 1.027 107 K CA -0.465 55.389 56.287 -0.721 0.000 0.909 107 K CB 1.011 32.935 32.500 -0.960 0.000 1.062 107 K HN 0.699 nan 8.250 nan 0.000 0.465 108 L N 4.308 125.338 121.223 -0.323 0.000 2.418 108 L HA 0.208 4.503 4.340 -0.076 0.000 0.265 108 L C 1.446 178.223 176.870 -0.154 0.000 1.143 108 L CA -0.416 54.326 54.840 -0.164 0.000 0.809 108 L CB 0.850 42.849 42.059 -0.101 0.000 1.124 108 L HN 0.710 nan 8.230 nan 0.000 0.456 109 K N 0.784 121.128 120.400 -0.094 0.000 2.097 109 K HA -0.023 4.251 4.320 -0.076 0.000 0.205 109 K C 0.005 176.566 176.600 -0.065 0.000 1.050 109 K CA 1.356 57.598 56.287 -0.074 0.000 0.938 109 K CB 0.120 32.591 32.500 -0.049 0.000 0.718 109 K HN 0.478 nan 8.250 nan 0.000 0.442 110 K N 0.303 120.668 120.400 -0.057 0.000 2.426 110 K HA 0.329 4.603 4.320 -0.076 0.000 0.251 110 K C -2.833 173.736 176.600 -0.052 0.000 0.941 110 K CA -2.241 54.017 56.287 -0.048 0.000 0.808 110 K CB 2.025 34.505 32.500 -0.033 0.000 1.265 110 K HN -0.265 nan 8.250 nan 0.000 0.432 111 P HA -0.025 nan 4.420 nan 0.000 0.269 111 P C -0.762 176.498 177.300 -0.067 0.000 1.209 111 P CA -0.546 62.513 63.100 -0.070 0.000 0.776 111 P CB 0.510 32.154 31.700 -0.092 0.000 0.876 112 V N -0.166 119.715 119.914 -0.054 0.000 2.539 112 V HA 0.746 4.821 4.120 -0.076 0.000 0.292 112 V C 0.085 176.115 176.094 -0.107 0.000 1.045 112 V CA -1.289 61.001 62.300 -0.017 0.000 0.945 112 V CB 0.898 32.769 31.823 0.079 0.000 0.993 112 V HN 0.602 nan 8.190 nan 0.000 0.464 113 A N 4.615 127.402 122.820 -0.055 0.000 2.409 113 A HA 0.667 4.942 4.320 -0.076 0.000 0.267 113 A C -0.218 177.414 177.584 0.079 0.000 1.127 113 A CA -0.301 51.685 52.037 -0.084 0.000 0.795 113 A CB -0.335 18.655 19.000 -0.017 0.000 1.061 113 A HN 0.681 nan 8.150 nan 0.000 0.502 114 F N 1.730 121.717 119.950 0.062 0.000 2.444 114 F HA 0.484 4.963 4.527 -0.079 0.000 0.331 114 F C 1.337 177.186 175.800 0.082 0.000 1.167 114 F CA 0.149 58.201 58.000 0.087 0.000 1.262 114 F CB 0.849 39.914 39.000 0.108 0.000 1.196 114 F HN 0.782 nan 8.300 nan 0.000 0.583 115 S N -0.529 115.344 115.700 0.288 0.000 2.800 115 S HA 0.322 4.746 4.470 -0.076 0.000 0.293 115 S C 0.055 174.637 174.600 -0.030 0.000 1.209 115 S CA -0.733 57.538 58.200 0.119 0.000 0.884 115 S CB 1.116 64.395 63.200 0.133 0.000 1.244 115 S HN 0.324 nan 8.310 nan 0.000 0.540 116 D N 0.036 120.272 120.400 -0.273 0.000 2.263 116 D HA 0.067 4.662 4.640 -0.076 0.000 0.208 116 D C 0.747 176.658 176.300 -0.648 0.000 0.971 116 D CA 1.507 55.167 54.000 -0.566 0.000 0.867 116 D CB -0.279 39.973 40.800 -0.914 0.000 0.929 116 D HN 0.619 nan 8.370 nan 0.000 0.492 117 Y N -0.871 119.424 120.300 -0.009 0.000 2.481 117 Y HA 0.376 4.904 4.550 -0.036 0.000 0.247 117 Y C 0.588 176.488 175.900 0.000 0.000 1.151 117 Y CA -0.272 57.813 58.100 -0.026 0.000 1.238 117 Y CB 0.868 39.316 38.460 -0.020 0.000 1.179 117 Y HN -0.215 nan 8.280 nan 0.000 0.524 118 I N 0.570 121.225 120.570 0.143 0.000 2.439 118 I HA 0.351 4.475 4.170 -0.076 0.000 0.283 118 I C -1.255 174.953 176.117 0.152 0.000 1.023 118 I CA -0.504 60.900 61.300 0.174 0.000 1.100 118 I CB 1.449 39.597 38.000 0.248 0.000 1.238 118 I HN 0.066 nan 8.210 nan 0.000 0.445 119 H N 7.099 126.126 119.070 -0.071 0.000 3.086 119 H HA 0.412 4.921 4.556 -0.078 0.000 0.353 119 H C -2.912 172.395 175.328 -0.034 0.000 1.134 119 H CA -1.051 54.840 56.048 -0.261 0.000 1.248 119 H CB 3.152 32.827 29.762 -0.146 0.000 1.878 119 H HN 0.206 nan 8.280 nan 0.000 0.527 120 P HA 0.102 nan 4.420 nan 0.000 0.275 120 P C -0.601 176.728 177.300 0.049 0.000 1.228 120 P CA -0.254 62.778 63.100 -0.113 0.000 0.786 120 P CB 1.863 33.415 31.700 -0.246 0.000 0.927 121 V N 3.002 122.869 119.914 -0.079 0.000 2.837 121 V HA 0.266 4.340 4.120 -0.076 0.000 0.310 121 V C -0.034 175.859 176.094 -0.334 0.000 1.059 121 V CA -0.430 61.524 62.300 -0.577 0.000 1.004 121 V CB 1.350 32.495 31.823 -1.130 0.000 1.045 121 V HN 0.704 nan 8.190 nan 0.000 0.465 122 c N 4.979 123.328 118.600 -0.419 0.000 2.459 122 c HA 0.524 5.048 4.570 -0.076 0.000 0.374 122 c C 0.112 174.152 174.090 -0.082 0.000 1.241 122 c CA -0.861 55.283 56.329 -0.310 0.000 2.352 122 c CB 0.180 42.264 42.510 -0.710 0.000 2.490 122 c HN 0.709 nan 8.230 nan 0.000 0.583 123 L N 4.196 125.475 121.223 0.094 0.000 2.309 123 L HA 0.436 4.731 4.340 -0.076 0.000 0.282 123 L C -1.928 175.167 176.870 0.376 0.000 1.036 123 L CA -1.391 53.578 54.840 0.214 0.000 0.806 123 L CB 1.467 43.617 42.059 0.152 0.000 1.220 123 L HN 0.456 nan 8.230 nan 0.000 0.429 124 P HA 0.115 nan 4.420 nan 0.000 0.275 124 P C -1.503 175.879 177.300 0.136 0.000 1.227 124 P CA -0.390 62.783 63.100 0.121 0.000 0.781 124 P CB 1.126 32.838 31.700 0.020 0.000 0.906 125 D N 1.226 121.584 120.400 -0.069 0.000 2.487 125 D HA 0.193 4.787 4.640 -0.076 0.000 0.262 125 D C 1.342 177.324 176.300 -0.531 0.000 1.130 125 D CA -0.900 53.074 54.000 -0.042 0.000 1.038 125 D CB 0.689 41.479 40.800 -0.017 0.000 1.142 125 D HN 0.253 nan 8.370 nan 0.000 0.575 126 R N -0.498 119.663 120.500 -0.566 0.000 2.103 126 R HA -0.214 4.080 4.340 -0.076 0.000 0.242 126 R C 1.425 177.386 176.300 -0.566 0.000 1.142 126 R CA 1.731 57.285 56.100 -0.909 0.000 0.960 126 R CB -0.071 30.086 30.300 -0.239 0.000 0.858 126 R HN 0.443 nan 8.270 nan 0.000 0.439 127 E N 0.024 120.022 120.200 -0.337 0.000 2.051 127 E HA -0.069 4.235 4.350 -0.076 0.000 0.192 127 E C 0.383 176.803 176.600 -0.299 0.000 0.991 127 E CA 1.248 57.496 56.400 -0.254 0.000 0.799 127 E CB -0.334 29.262 29.700 -0.174 0.000 0.748 127 E HN 0.167 nan 8.360 nan 0.000 0.449 128 T N 1.567 115.900 114.554 -0.367 0.000 2.792 128 T HA 0.113 4.418 4.350 -0.076 0.000 0.286 128 T C 0.906 175.379 174.700 -0.379 0.000 0.970 128 T CA 0.609 62.454 62.100 -0.425 0.000 1.187 128 T CB -0.030 68.426 68.868 -0.687 0.000 0.915 128 T HN 0.244 nan 8.240 nan 0.000 0.529 129 L N 1.378 122.487 121.223 -0.190 0.000 2.462 129 L HA -0.132 4.163 4.340 -0.076 0.000 0.463 129 L C 0.717 177.432 176.870 -0.258 0.000 0.716 129 L CA 0.258 55.032 54.840 -0.111 0.000 2.997 129 L CB -0.942 41.080 42.059 -0.062 0.000 0.811 129 L HN 0.476 nan 8.230 nan 0.000 0.710 130 L N 3.171 124.191 121.223 -0.338 0.000 2.437 130 L HA 0.236 4.530 4.340 -0.076 0.000 0.243 130 L C 0.321 176.928 176.870 -0.438 0.000 1.346 130 L CA 1.347 55.929 54.840 -0.430 0.000 1.233 130 L CB -0.349 41.434 42.059 -0.460 0.000 1.436 130 L HN 0.291 nan 8.230 nan 0.000 0.416 131 Q N 0.941 120.413 119.800 -0.547 0.000 2.365 131 Q HA 0.547 4.842 4.340 -0.076 0.000 0.269 131 Q C -0.070 175.719 176.000 -0.353 0.000 1.061 131 Q CA -0.803 54.661 55.803 -0.565 0.000 0.816 131 Q CB 2.438 30.570 28.738 -1.011 0.000 1.325 131 Q HN 0.525 nan 8.270 nan 0.000 0.446 132 A N 0.765 123.454 122.820 -0.218 0.000 2.546 132 A HA 0.401 4.675 4.320 -0.076 0.000 0.243 132 A C 1.192 178.774 177.584 -0.003 0.000 1.063 132 A CA 1.245 53.216 52.037 -0.109 0.000 0.757 132 A CB -0.632 18.312 19.000 -0.093 0.000 0.991 132 A HN 1.046 nan 8.150 nan 0.000 0.503 133 G N 0.871 109.694 108.800 0.038 0.000 2.317 133 G HA2 -0.232 3.682 3.960 -0.076 0.000 0.227 133 G HA3 -0.232 3.682 3.960 -0.076 0.000 0.227 133 G C 0.129 175.135 174.900 0.177 0.000 1.042 133 G CA 0.282 45.446 45.100 0.107 0.000 0.623 133 G HN 0.807 nan 8.290 nan 0.000 0.509 134 Y N 2.459 122.718 120.300 -0.068 0.000 2.526 134 Y HA 0.508 5.013 4.550 -0.076 0.000 0.330 134 Y C 1.225 177.098 175.900 -0.045 0.000 1.156 134 Y CA -0.172 57.889 58.100 -0.065 0.000 1.419 134 Y CB 0.585 38.993 38.460 -0.087 0.000 1.250 134 Y HN 0.158 nan 8.280 nan 0.000 0.540 135 K N 1.868 122.296 120.400 0.046 0.000 2.118 135 K HA 0.640 4.914 4.320 -0.076 0.000 0.267 135 K C 0.350 176.926 176.600 -0.040 0.000 0.991 135 K CA -0.493 55.798 56.287 0.006 0.000 0.916 135 K CB 1.295 33.777 32.500 -0.030 0.000 1.041 135 K HN 0.863 nan 8.250 nan 0.000 0.455 136 G N 0.957 109.651 108.800 -0.176 0.000 2.788 136 G HA2 0.540 4.454 3.960 -0.076 0.000 0.293 136 G HA3 0.540 4.454 3.960 -0.076 0.000 0.293 136 G C -1.415 173.114 174.900 -0.618 0.000 1.305 136 G CA -0.633 44.069 45.100 -0.662 0.000 1.005 136 G HN 0.517 nan 8.290 nan 0.000 0.496 137 R N -0.493 119.625 120.500 -0.636 0.000 2.561 137 R HA 0.615 4.910 4.340 -0.076 0.000 0.297 137 R C -1.633 174.493 176.300 -0.290 0.000 0.969 137 R CA -0.426 55.491 56.100 -0.305 0.000 0.879 137 R CB 2.112 32.361 30.300 -0.085 0.000 1.178 137 R HN 0.336 nan 8.270 nan 0.000 0.445 138 V N 3.114 122.950 119.914 -0.129 0.000 2.555 138 V HA 0.555 4.629 4.120 -0.076 0.000 0.302 138 V C -0.222 175.869 176.094 -0.006 0.000 1.038 138 V CA -0.625 61.687 62.300 0.020 0.000 0.887 138 V CB 1.929 33.862 31.823 0.183 0.000 0.991 138 V HN 0.996 nan 8.190 nan 0.000 0.434 139 T N 0.393 114.941 114.554 -0.010 0.000 2.906 139 T HA 0.952 5.256 4.350 -0.076 0.000 0.295 139 T C -0.236 174.377 174.700 -0.145 0.000 1.061 139 T CA -0.350 61.678 62.100 -0.119 0.000 1.000 139 T CB 2.122 70.879 68.868 -0.186 0.000 1.103 139 T HN 1.433 nan 8.240 nan 0.000 0.486 140 G N -0.149 108.482 108.800 -0.281 0.000 2.368 140 G HA2 0.416 4.331 3.960 -0.076 0.000 0.293 140 G HA3 0.416 4.331 3.960 -0.076 0.000 0.293 140 G C -1.210 173.515 174.900 -0.292 0.000 1.467 140 G CA -0.855 44.093 45.100 -0.252 0.000 0.804 140 G HN 0.673 nan 8.290 nan 0.000 0.535 141 W N 1.178 122.502 121.300 0.040 0.000 3.102 141 W HA 0.371 4.985 4.660 -0.076 0.000 0.401 141 W C 1.104 177.646 176.519 0.037 0.000 1.070 141 W CA -0.176 57.184 57.345 0.024 0.000 1.921 141 W CB 0.833 30.306 29.460 0.023 0.000 1.118 141 W HN 0.812 nan 8.180 nan 0.000 0.647 142 G N 1.485 110.408 108.800 0.204 0.000 2.683 142 G HA2 -0.018 3.896 3.960 -0.076 0.000 0.260 142 G HA3 -0.018 3.896 3.960 -0.076 0.000 0.260 142 G C 0.377 175.348 174.900 0.117 0.000 1.238 142 G CA -0.486 44.707 45.100 0.155 0.000 0.934 142 G HN -0.078 nan 8.290 nan 0.000 0.534 143 N N -0.546 118.212 118.700 0.097 0.000 2.407 143 N HA -0.023 4.671 4.740 -0.076 0.000 0.250 143 N C 1.372 176.921 175.510 0.064 0.000 1.236 143 N CA -0.053 53.043 53.050 0.076 0.000 0.879 143 N CB 1.145 39.672 38.487 0.066 0.000 1.088 143 N HN 0.336 nan 8.380 nan 0.000 0.450 144 L N 0.468 121.724 121.223 0.055 0.000 2.492 144 L HA 0.073 4.367 4.340 -0.076 0.000 0.223 144 L C 0.604 177.499 176.870 0.040 0.000 1.132 144 L CA 0.968 55.834 54.840 0.045 0.000 0.850 144 L CB -0.064 42.018 42.059 0.039 0.000 0.966 144 L HN 0.349 nan 8.230 nan 0.000 0.454 145 K N -0.363 120.061 120.400 0.041 0.000 2.532 145 K HA 0.254 4.529 4.320 -0.076 0.000 0.265 145 K C -0.672 175.951 176.600 0.038 0.000 0.948 145 K CA -0.726 55.583 56.287 0.036 0.000 0.842 145 K CB 2.666 35.184 32.500 0.030 0.000 1.392 145 K HN -0.143 nan 8.250 nan 0.000 0.436 151 Q N 1.721 121.549 119.800 0.047 0.000 2.266 151 Q HA 0.558 4.852 4.340 -0.076 0.000 0.261 151 Q C -2.530 173.507 176.000 0.063 0.000 0.985 151 Q CA -1.832 54.009 55.803 0.062 0.000 0.873 151 Q CB 2.301 31.076 28.738 0.062 0.000 1.306 151 Q HN 0.380 nan 8.270 nan 0.000 0.447 152 P HA 0.262 nan 4.420 nan 0.000 0.284 152 P C -0.112 177.236 177.300 0.081 0.000 1.258 152 P CA -0.291 62.853 63.100 0.074 0.000 0.824 152 P CB 1.342 33.090 31.700 0.080 0.000 1.038 153 S N 0.315 116.044 115.700 0.047 0.000 2.395 153 S HA 0.045 4.470 4.470 -0.076 0.000 0.225 153 S C 1.161 175.774 174.600 0.021 0.000 1.027 153 S CA 0.706 58.924 58.200 0.030 0.000 0.965 153 S CB -0.318 62.892 63.200 0.015 0.000 0.812 153 S HN 0.591 nan 8.310 nan 0.000 0.482 154 V N -1.081 118.826 119.914 -0.012 0.000 3.141 154 V HA 0.682 4.756 4.120 -0.076 0.000 0.312 154 V C -0.404 175.636 176.094 -0.089 0.000 1.157 154 V CA -1.645 60.573 62.300 -0.137 0.000 1.041 154 V CB 1.101 32.622 31.823 -0.504 0.000 1.071 154 V HN 0.117 nan 8.190 nan 0.000 0.441 155 L N 2.416 123.502 121.223 -0.228 0.000 2.578 155 L HA 0.241 4.536 4.340 -0.076 0.000 0.279 155 L C 0.197 176.872 176.870 -0.325 0.000 1.227 155 L CA 1.215 55.715 54.840 -0.566 0.000 0.900 155 L CB -0.122 41.591 42.059 -0.577 0.000 1.144 155 L HN 0.832 nan 8.230 nan 0.000 0.496 156 Q N 3.783 123.392 119.800 -0.319 0.000 2.226 156 Q HA 0.617 4.911 4.340 -0.076 0.000 0.256 156 Q C -1.062 174.842 176.000 -0.160 0.000 0.962 156 Q CA -0.486 55.218 55.803 -0.164 0.000 0.887 156 Q CB 2.256 30.940 28.738 -0.091 0.000 1.282 156 Q HN 0.577 nan 8.270 nan 0.000 0.449 157 V N 1.295 121.151 119.914 -0.098 0.000 2.888 157 V HA 0.774 4.848 4.120 -0.076 0.000 0.309 157 V C -1.614 174.459 176.094 -0.036 0.000 1.114 157 V CA -0.659 61.589 62.300 -0.086 0.000 0.940 157 V CB 2.370 34.126 31.823 -0.112 0.000 1.021 157 V HN 0.521 nan 8.190 nan 0.000 0.426 158 V N 6.085 125.988 119.914 -0.019 0.000 2.891 158 V HA 0.640 4.714 4.120 -0.076 0.000 0.304 158 V C -1.287 174.814 176.094 0.012 0.000 1.171 158 V CA -0.677 61.637 62.300 0.022 0.000 0.943 158 V CB 2.623 34.483 31.823 0.061 0.000 1.037 158 V HN 0.987 nan 8.190 nan 0.000 0.427 159 N N 6.104 124.826 118.700 0.038 0.000 2.438 159 N HA 0.696 5.390 4.740 -0.076 0.000 0.282 159 N C -1.128 174.405 175.510 0.038 0.000 1.037 159 N CA -0.142 52.914 53.050 0.010 0.000 0.942 159 N CB 1.834 40.341 38.487 0.033 0.000 1.136 159 N HN 0.592 nan 8.380 nan 0.000 0.481 160 L N 2.695 123.889 121.223 -0.048 0.000 2.401 160 L HA 0.557 4.851 4.340 -0.076 0.000 0.266 160 L C -2.405 174.395 176.870 -0.117 0.000 0.991 160 L CA -1.913 52.848 54.840 -0.132 0.000 0.818 160 L CB 3.131 45.195 42.059 0.009 0.000 1.321 160 L HN 0.262 nan 8.230 nan 0.000 0.413 161 P HA 0.270 nan 4.420 nan 0.000 0.284 161 P C -0.483 176.788 177.300 -0.049 0.000 1.253 161 P CA -0.305 62.716 63.100 -0.132 0.000 0.800 161 P CB 1.302 32.876 31.700 -0.209 0.000 0.961 162 I N 2.293 122.867 120.570 0.007 0.000 2.692 162 I HA 0.056 4.181 4.170 -0.076 0.000 0.284 162 I C 0.626 176.676 176.117 -0.111 0.000 1.159 162 I CA -0.088 61.177 61.300 -0.060 0.000 1.423 162 I CB 0.588 38.500 38.000 -0.147 0.000 1.380 162 I HN 0.069 nan 8.210 nan 0.000 0.580 163 V N 5.459 125.271 119.914 -0.170 0.000 2.630 163 V HA 0.187 4.261 4.120 -0.076 0.000 0.305 163 V C -0.087 175.885 176.094 -0.203 0.000 1.046 163 V CA -0.899 61.253 62.300 -0.246 0.000 0.934 163 V CB 1.688 33.199 31.823 -0.520 0.000 1.003 163 V HN 0.648 nan 8.190 nan 0.000 0.451 164 E N 3.080 123.180 120.200 -0.166 0.000 2.442 164 E HA 0.066 4.370 4.350 -0.076 0.000 0.262 164 E C 1.134 177.670 176.600 -0.105 0.000 1.004 164 E CA -0.033 56.298 56.400 -0.114 0.000 0.928 164 E CB 0.321 29.973 29.700 -0.081 0.000 0.937 164 E HN 0.351 nan 8.360 nan 0.000 0.446 165 R N 3.411 123.877 120.500 -0.055 0.000 2.113 165 R HA -0.157 4.137 4.340 -0.076 0.000 0.244 165 R C -0.776 175.526 176.300 0.004 0.000 1.142 165 R CA 1.784 57.878 56.100 -0.008 0.000 0.953 165 R CB -1.814 28.496 30.300 0.018 0.000 0.860 165 R HN 0.498 nan 8.270 nan 0.000 0.438 166 P HA -0.095 nan 4.420 nan 0.000 0.215 166 P C 1.669 178.976 177.300 0.011 0.000 1.153 166 P CA 0.987 64.094 63.100 0.012 0.000 0.853 166 P CB -0.044 31.659 31.700 0.005 0.000 0.788 167 V N -0.755 119.138 119.914 -0.035 0.000 2.343 167 V HA -0.276 3.799 4.120 -0.076 0.000 0.247 167 V C 2.530 178.587 176.094 -0.062 0.000 1.051 167 V CA 1.949 64.215 62.300 -0.057 0.000 1.036 167 V CB -1.497 30.235 31.823 -0.151 0.000 0.654 167 V HN 0.212 nan 8.190 nan 0.000 0.451 168 c N -0.239 118.291 118.600 -0.117 0.000 2.413 168 c HA -0.179 4.346 4.570 -0.076 0.000 0.276 168 c C 2.812 177.055 174.090 0.254 0.000 1.236 168 c CA 1.395 57.721 56.329 -0.006 0.000 1.735 168 c CB -0.844 41.644 42.510 -0.036 0.000 2.031 168 c HN 0.553 nan 8.230 nan 0.000 0.474 169 K N 1.224 121.732 120.400 0.179 0.000 2.032 169 K HA -0.137 4.137 4.320 -0.076 0.000 0.209 169 K C 1.341 178.033 176.600 0.153 0.000 1.048 169 K CA 1.792 58.183 56.287 0.173 0.000 0.927 169 K CB -0.370 32.195 32.500 0.109 0.000 0.712 169 K HN 0.367 nan 8.250 nan 0.000 0.441 170 D N -0.645 119.830 120.400 0.124 0.000 2.371 170 D HA -0.062 4.532 4.640 -0.076 0.000 0.221 170 D C 1.269 177.660 176.300 0.151 0.000 0.986 170 D CA 0.977 55.046 54.000 0.115 0.000 0.899 170 D CB 0.079 40.932 40.800 0.088 0.000 0.902 170 D HN 0.340 nan 8.370 nan 0.000 0.530 171 S N -1.009 114.822 115.700 0.219 0.000 2.548 171 S HA 0.059 4.484 4.470 -0.076 0.000 0.215 171 S C 0.891 175.635 174.600 0.240 0.000 0.976 171 S CA 0.003 58.362 58.200 0.266 0.000 0.908 171 S CB 0.030 63.494 63.200 0.439 0.000 0.781 171 S HN 0.186 nan 8.310 nan 0.000 0.519 172 T N -1.574 113.111 114.554 0.218 0.000 2.816 172 T HA 0.542 4.847 4.350 -0.076 0.000 0.299 172 T C -0.029 174.734 174.700 0.105 0.000 1.230 172 T CA -1.058 61.149 62.100 0.179 0.000 1.007 172 T CB 1.631 70.647 68.868 0.247 0.000 1.289 172 T HN 0.019 nan 8.240 nan 0.000 0.508 173 R N -0.224 120.310 120.500 0.057 0.000 2.290 173 R HA 0.290 4.584 4.340 -0.076 0.000 0.197 173 R C 0.457 176.735 176.300 -0.036 0.000 0.913 173 R CA -0.194 55.913 56.100 0.012 0.000 1.040 173 R CB 0.100 30.398 30.300 -0.003 0.000 0.992 173 R HN 0.524 nan 8.270 nan 0.000 0.500 174 I N 2.183 122.713 120.570 -0.067 0.000 2.588 174 I HA 0.010 4.135 4.170 -0.076 0.000 0.283 174 I C 0.810 176.850 176.117 -0.129 0.000 1.119 174 I CA -0.039 61.143 61.300 -0.197 0.000 1.419 174 I CB 0.419 38.137 38.000 -0.471 0.000 1.394 174 I HN 0.035 nan 8.210 nan 0.000 0.562 175 R N 6.044 126.454 120.500 -0.149 0.000 2.370 175 R HA 0.238 4.532 4.340 -0.076 0.000 0.309 175 R C -0.631 175.638 176.300 -0.052 0.000 1.059 175 R CA -0.479 55.572 56.100 -0.081 0.000 0.981 175 R CB 0.383 30.629 30.300 -0.091 0.000 0.972 175 R HN 0.369 nan 8.270 nan 0.000 0.437 176 I N 4.093 124.683 120.570 0.035 0.000 2.440 176 I HA 0.183 4.308 4.170 -0.076 0.000 0.294 176 I C 0.978 177.153 176.117 0.097 0.000 0.995 176 I CA -0.159 61.211 61.300 0.117 0.000 1.306 176 I CB 1.181 39.310 38.000 0.215 0.000 1.407 176 I HN 0.740 nan 8.210 nan 0.000 0.501 177 T N -0.007 114.619 114.554 0.120 0.000 2.927 177 T HA 0.371 4.675 4.350 -0.076 0.000 0.286 177 T C 0.510 175.278 174.700 0.114 0.000 1.040 177 T CA -0.640 61.509 62.100 0.082 0.000 1.010 177 T CB 1.812 70.706 68.868 0.044 0.000 1.177 177 T HN 0.429 nan 8.240 nan 0.000 0.546 178 D N 0.467 120.910 120.400 0.072 0.000 2.350 178 D HA -0.010 4.584 4.640 -0.076 0.000 0.216 178 D C 0.950 177.298 176.300 0.080 0.000 0.968 178 D CA 0.559 54.603 54.000 0.073 0.000 0.894 178 D CB -0.099 40.711 40.800 0.016 0.000 0.909 178 D HN 0.468 nan 8.370 nan 0.000 0.520 179 N N 0.034 118.784 118.700 0.084 0.000 2.314 179 N HA 0.093 4.787 4.740 -0.076 0.000 0.200 179 N C 0.167 175.818 175.510 0.235 0.000 1.135 179 N CA 0.228 53.341 53.050 0.106 0.000 0.835 179 N CB 0.553 39.057 38.487 0.028 0.000 0.989 179 N HN 0.283 nan 8.380 nan 0.000 0.478 180 M N 0.069 119.837 119.600 0.281 0.000 2.593 180 M HA 0.499 4.934 4.480 -0.076 0.000 0.290 180 M C -1.260 175.242 176.300 0.336 0.000 1.244 180 M CA -1.076 54.393 55.300 0.281 0.000 0.857 180 M CB 2.610 35.413 32.600 0.339 0.000 1.738 180 M HN -0.058 nan 8.290 nan 0.000 0.461 181 F N -0.072 119.948 119.950 0.116 0.000 2.631 181 F HA 0.868 5.349 4.527 -0.076 0.000 0.308 181 F C -1.138 174.528 175.800 -0.223 0.000 1.097 181 F CA -1.481 56.483 58.000 -0.059 0.000 0.952 181 F CB 0.790 39.678 39.000 -0.188 0.000 1.307 181 F HN 0.887 nan 8.300 nan 0.000 0.450 182 c N 2.011 120.454 118.600 -0.262 0.000 2.667 182 c HA 1.037 5.561 4.570 -0.076 0.000 0.323 182 c C -0.504 173.439 174.090 -0.244 0.000 1.214 182 c CA 0.012 55.962 56.329 -0.632 0.000 1.721 182 c CB 0.777 42.413 42.510 -1.456 0.000 2.275 182 c HN 1.633 nan 8.230 nan 0.000 0.491 183 A N 1.422 124.172 122.820 -0.117 0.000 2.520 183 A HA 0.734 5.009 4.320 -0.076 0.000 0.298 183 A C -1.473 176.198 177.584 0.144 0.000 1.051 183 A CA -0.494 51.546 52.037 0.005 0.000 0.690 183 A CB 0.641 19.656 19.000 0.026 0.000 1.281 183 A HN 0.916 nan 8.150 nan 0.000 0.402 184 Y N 1.515 121.920 120.300 0.176 0.000 2.326 184 Y HA 0.235 4.738 4.550 -0.077 0.000 0.333 184 Y C 1.540 177.539 175.900 0.166 0.000 1.240 184 Y CA -0.245 57.947 58.100 0.152 0.000 1.365 184 Y CB 1.015 39.522 38.460 0.078 0.000 1.289 184 Y HN 0.635 nan 8.280 nan 0.000 0.548 185 K N 1.391 122.004 120.400 0.355 0.000 2.432 185 K HA -0.001 4.274 4.320 -0.076 0.000 0.196 185 K C 0.099 176.788 176.600 0.149 0.000 1.038 185 K CA 0.323 56.768 56.287 0.262 0.000 0.986 185 K CB -0.266 32.371 32.500 0.229 0.000 0.782 185 K HN 0.686 nan 8.250 nan 0.000 0.485 186 K N 1.059 121.251 120.400 -0.347 0.000 2.734 186 K HA -0.260 4.015 4.320 -0.076 0.000 0.553 186 K C 0.116 176.516 176.600 -0.333 0.000 2.461 186 K CA 1.217 57.186 56.287 -0.530 0.000 1.892 186 K CB -0.117 31.663 32.500 -1.200 0.000 1.781 186 K HN 0.216 nan 8.250 nan 0.000 0.604 187 R N -0.408 120.011 120.500 -0.136 0.000 3.018 187 R HA 0.791 5.086 4.340 -0.076 0.000 0.243 187 R C -0.336 176.077 176.300 0.187 0.000 1.315 187 R CA -0.767 55.377 56.100 0.073 0.000 1.039 187 R CB 2.085 32.401 30.300 0.028 0.000 1.315 187 R HN 0.850 nan 8.270 nan 0.000 0.492 188 G N 0.736 109.632 108.800 0.160 0.000 2.435 188 G HA2 0.269 4.183 3.960 -0.076 0.000 0.603 188 G HA3 0.269 4.183 3.960 -0.076 0.000 0.603 188 G C -2.014 172.970 174.900 0.141 0.000 1.496 188 G CA -0.607 44.585 45.100 0.153 0.000 0.896 188 G HN 0.589 nan 8.290 nan 0.000 0.657 189 D N -0.604 119.865 120.400 0.116 0.000 2.755 189 D HA 0.735 5.330 4.640 -0.076 0.000 0.277 189 D C 0.219 176.585 176.300 0.109 0.000 1.261 189 D CA 0.664 54.734 54.000 0.116 0.000 0.759 189 D CB 1.441 42.286 40.800 0.074 0.000 1.279 189 D HN 1.265 nan 8.370 nan 0.000 0.420 190 A N 0.067 122.955 122.820 0.114 0.000 2.257 190 A HA 0.782 5.056 4.320 -0.076 0.000 0.289 190 A C -0.032 177.593 177.584 0.068 0.000 1.095 190 A CA -0.148 51.947 52.037 0.098 0.000 0.836 190 A CB 0.833 19.890 19.000 0.095 0.000 1.111 190 A HN 0.696 nan 8.150 nan 0.000 0.497 191 c N -1.186 117.458 118.600 0.074 0.000 3.316 191 c HA 0.536 5.060 4.570 -0.076 0.000 0.360 191 c C -0.157 173.987 174.090 0.090 0.000 1.560 191 c CA -0.502 55.871 56.329 0.073 0.000 1.229 191 c CB 0.796 43.346 42.510 0.067 0.000 1.823 191 c HN 1.050 nan 8.230 nan 0.000 0.440 192 E N 0.177 120.430 120.200 0.088 0.000 2.529 192 E HA 0.344 4.649 4.350 -0.076 0.000 0.259 192 E C 1.055 177.724 176.600 0.114 0.000 0.966 192 E CA 1.623 58.084 56.400 0.102 0.000 0.937 192 E CB 0.049 29.800 29.700 0.084 0.000 0.923 192 E HN 1.431 nan 8.360 nan 0.000 0.468 193 G N 4.468 113.348 108.800 0.134 0.000 2.258 193 G HA2 -0.244 3.671 3.960 -0.076 0.000 0.233 193 G HA3 -0.244 3.671 3.960 -0.076 0.000 0.233 193 G C 0.667 175.668 174.900 0.168 0.000 1.006 193 G CA 0.275 45.463 45.100 0.147 0.000 0.620 193 G HN 0.667 nan 8.290 nan 0.000 0.511 194 D N 1.151 121.641 120.400 0.150 0.000 2.333 194 D HA 0.190 4.784 4.640 -0.076 0.000 0.208 194 D C 1.440 177.831 176.300 0.150 0.000 0.984 194 D CA 0.794 54.880 54.000 0.144 0.000 0.873 194 D CB 0.020 40.890 40.800 0.117 0.000 0.935 194 D HN 0.387 nan 8.370 nan 0.000 0.521 195 S N -0.390 115.408 115.700 0.163 0.000 2.571 195 S HA 0.237 4.662 4.470 -0.076 0.000 0.298 195 S C 1.612 176.270 174.600 0.096 0.000 1.280 195 S CA 0.881 59.185 58.200 0.174 0.000 1.052 195 S CB 0.748 64.100 63.200 0.253 0.000 0.799 195 S HN 0.485 nan 8.310 nan 0.000 0.501 196 G N 2.003 110.856 108.800 0.090 0.000 2.253 196 G HA2 -0.206 3.709 3.960 -0.076 0.000 0.251 196 G HA3 -0.206 3.709 3.960 -0.076 0.000 0.251 196 G C 0.450 175.443 174.900 0.154 0.000 0.998 196 G CA 0.057 45.209 45.100 0.087 0.000 0.621 196 G HN 1.164 nan 8.290 nan 0.000 0.524 197 G N 0.918 109.822 108.800 0.173 0.000 2.634 197 G HA2 0.577 4.491 3.960 -0.076 0.000 0.255 197 G HA3 0.577 4.491 3.960 -0.076 0.000 0.255 197 G C -1.899 173.140 174.900 0.232 0.000 1.205 197 G CA -0.134 45.080 45.100 0.190 0.000 0.884 197 G HN 0.399 nan 8.290 nan 0.000 0.549 198 P HA 0.317 nan 4.420 nan 0.000 0.284 198 P C -1.469 176.005 177.300 0.290 0.000 1.258 198 P CA -0.574 62.684 63.100 0.263 0.000 0.824 198 P CB 1.591 33.428 31.700 0.228 0.000 1.038 199 F N 4.202 124.252 119.950 0.166 0.000 2.347 199 F HA 0.396 4.878 4.527 -0.075 0.000 0.366 199 F C -0.554 175.317 175.800 0.117 0.000 1.107 199 F CA -0.668 57.384 58.000 0.086 0.000 1.058 199 F CB 0.780 39.753 39.000 -0.045 0.000 1.236 199 F HN 0.166 nan 8.300 nan 0.000 0.456 200 V N 4.135 123.994 119.914 -0.091 0.000 2.881 200 V HA 0.712 4.786 4.120 -0.076 0.000 0.316 200 V C -0.657 175.481 176.094 0.073 0.000 1.070 200 V CA -0.912 61.440 62.300 0.087 0.000 0.976 200 V CB 2.052 33.987 31.823 0.187 0.000 1.038 200 V HN 0.829 nan 8.190 nan 0.000 0.446 201 M N 2.491 122.207 119.600 0.193 0.000 2.446 201 M HA 0.523 4.958 4.480 -0.076 0.000 0.294 201 M C -0.880 175.363 176.300 -0.096 0.000 1.158 201 M CA -0.545 54.789 55.300 0.058 0.000 0.899 201 M CB 2.727 35.346 32.600 0.031 0.000 1.687 201 M HN 0.785 nan 8.290 nan 0.000 0.455 202 K N 1.358 121.432 120.400 -0.544 0.000 2.253 202 K HA 0.360 4.635 4.320 -0.076 0.000 0.277 202 K C 0.272 176.628 176.600 -0.406 0.000 1.053 202 K CA -0.143 55.591 56.287 -0.921 0.000 0.892 202 K CB 1.432 32.948 32.500 -1.641 0.000 1.102 202 K HN 0.753 nan 8.250 nan 0.000 0.469 203 S N 3.854 119.443 115.700 -0.186 0.000 2.159 203 S HA -0.171 4.253 4.470 -0.076 0.000 0.163 203 S C 0.820 175.341 174.600 -0.132 0.000 1.394 203 S CA 1.438 59.586 58.200 -0.086 0.000 2.434 203 S CB -0.242 62.999 63.200 0.069 0.000 0.341 203 S HN 1.031 nan 8.310 nan 0.000 0.348 204 N N 1.947 120.646 118.700 -0.002 0.000 2.231 204 N HA -0.318 4.376 4.740 -0.076 0.000 0.232 204 N C -0.123 175.385 175.510 -0.004 0.000 1.357 204 N CA 1.657 54.716 53.050 0.014 0.000 0.795 204 N CB -2.417 36.104 38.487 0.055 0.000 1.266 204 N HN 0.656 nan 8.380 nan 0.000 0.616 205 N N -1.880 116.793 118.700 -0.046 0.000 2.714 205 N HA -0.224 4.471 4.740 -0.076 0.000 0.250 205 N C -0.813 174.626 175.510 -0.119 0.000 1.117 205 N CA 1.279 54.269 53.050 -0.100 0.000 0.719 205 N CB -0.993 37.460 38.487 -0.057 0.000 1.081 205 N HN 0.691 nan 8.380 nan 0.000 0.557 206 R N -0.863 119.575 120.500 -0.103 0.000 2.604 206 R HA 0.370 4.665 4.340 -0.076 0.000 0.287 206 R C -0.279 175.862 176.300 -0.264 0.000 0.970 206 R CA -0.573 55.443 56.100 -0.141 0.000 0.946 206 R CB 0.808 30.990 30.300 -0.197 0.000 1.127 206 R HN 0.045 nan 8.270 nan 0.000 0.473 207 W N 1.853 123.011 121.300 -0.237 0.000 2.316 207 W HA 0.252 4.870 4.660 -0.069 0.000 0.311 207 W C -0.438 175.755 176.519 -0.544 0.000 1.217 207 W CA 0.147 57.325 57.345 -0.278 0.000 1.199 207 W CB 0.483 29.769 29.460 -0.291 0.000 1.202 207 W HN 0.396 nan 8.180 nan 0.000 0.528 208 Y N 1.325 121.616 120.300 -0.015 0.000 2.409 208 Y HA 0.212 4.718 4.550 -0.075 0.000 0.343 208 Y C 0.162 176.049 175.900 -0.022 0.000 0.973 208 Y CA -1.307 56.761 58.100 -0.055 0.000 1.064 208 Y CB 1.811 40.250 38.460 -0.035 0.000 1.207 208 Y HN 0.301 nan 8.280 nan 0.000 0.452 209 Q N 3.529 123.391 119.800 0.104 0.000 2.361 209 Q HA 0.201 4.496 4.340 -0.076 0.000 0.250 209 Q C 0.016 176.161 176.000 0.243 0.000 1.023 209 Q CA -0.375 55.509 55.803 0.135 0.000 0.915 209 Q CB 0.599 29.381 28.738 0.073 0.000 1.238 209 Q HN 0.758 nan 8.270 nan 0.000 0.451 210 M N 1.860 121.646 119.600 0.311 0.000 2.486 210 M HA 0.276 4.710 4.480 -0.076 0.000 0.264 210 M C 0.730 177.265 176.300 0.392 0.000 1.125 210 M CA 0.518 55.986 55.300 0.281 0.000 1.144 210 M CB 0.111 32.822 32.600 0.185 0.000 1.353 210 M HN 0.559 nan 8.290 nan 0.000 0.466 211 G N 0.201 109.298 108.800 0.495 0.000 2.695 211 G HA2 0.731 4.646 3.960 -0.076 0.000 0.290 211 G HA3 0.731 4.646 3.960 -0.076 0.000 0.290 211 G C -1.489 173.638 174.900 0.379 0.000 1.410 211 G CA -0.609 44.746 45.100 0.425 0.000 0.844 211 G HN 0.123 nan 8.290 nan 0.000 0.478 212 I N 0.682 121.436 120.570 0.308 0.000 2.466 212 I HA 0.253 4.377 4.170 -0.076 0.000 0.289 212 I C 0.000 176.267 176.117 0.250 0.000 1.026 212 I CA -1.062 60.407 61.300 0.281 0.000 1.078 212 I CB 2.319 40.446 38.000 0.211 0.000 1.249 212 I HN 0.131 nan 8.210 nan 0.000 0.429 213 V N 5.860 125.928 119.914 0.257 0.000 2.475 213 V HA -0.036 4.038 4.120 -0.076 0.000 0.292 213 V C 0.807 176.916 176.094 0.026 0.000 1.003 213 V CA 0.816 63.133 62.300 0.027 0.000 1.120 213 V CB 0.376 32.269 31.823 0.116 0.000 0.937 213 V HN 0.954 nan 8.190 nan 0.000 0.476 214 S N 4.131 119.755 115.700 -0.127 0.000 2.942 214 S HA 0.345 4.770 4.470 -0.076 0.000 0.220 214 S C 0.151 174.851 174.600 0.168 0.000 0.945 214 S CA -0.024 58.257 58.200 0.135 0.000 0.851 214 S CB 0.639 63.941 63.200 0.170 0.000 0.820 214 S HN 0.895 nan 8.310 nan 0.000 0.624 215 W N 0.428 121.668 121.300 -0.100 0.000 3.042 215 W HA 0.714 5.328 4.660 -0.076 0.000 0.342 215 W C -0.610 175.904 176.519 -0.009 0.000 1.240 215 W CA -0.906 56.381 57.345 -0.097 0.000 1.166 215 W CB 0.556 29.931 29.460 -0.141 0.000 1.469 215 W HN 0.453 nan 8.180 nan 0.000 0.579 216 G N 0.333 109.332 108.800 0.331 0.000 2.559 216 G HA2 0.483 4.398 3.960 -0.076 0.000 0.291 216 G HA3 0.483 4.398 3.960 -0.076 0.000 0.291 216 G C -2.055 173.021 174.900 0.292 0.000 1.424 216 G CA -0.826 44.413 45.100 0.232 0.000 0.786 216 G HN 0.513 nan 8.290 nan 0.000 0.485 220 c N 0.693 119.317 118.600 0.040 0.000 3.114 220 c HA 0.783 5.307 4.570 -0.076 0.000 0.215 220 c C 0.331 174.437 174.090 0.027 0.000 1.759 220 c CA -0.484 55.867 56.329 0.038 0.000 1.455 220 c CB -1.592 40.944 42.510 0.044 0.000 2.528 220 c HN 0.586 nan 8.230 nan 0.000 0.511 221 R N 0.032 120.518 120.500 -0.024 0.000 2.833 221 R HA 0.150 4.445 4.340 -0.076 0.000 0.259 221 R C -2.137 174.121 176.300 -0.070 0.000 1.047 221 R CA -0.755 55.327 56.100 -0.029 0.000 0.916 221 R CB 0.768 31.059 30.300 -0.014 0.000 1.259 221 R HN 0.142 nan 8.270 nan 0.000 0.482 222 D N 0.414 120.784 120.400 -0.050 0.000 2.425 222 D HA 0.295 4.889 4.640 -0.076 0.000 0.247 222 D C 1.309 177.555 176.300 -0.089 0.000 1.147 222 D CA 2.179 56.141 54.000 -0.064 0.000 0.879 222 D CB 0.887 41.672 40.800 -0.024 0.000 1.179 222 D HN 0.732 nan 8.370 nan 0.000 0.456 223 G N 1.619 110.325 108.800 -0.155 0.000 2.179 223 G HA2 -0.249 3.665 3.960 -0.076 0.000 0.260 223 G HA3 -0.249 3.665 3.960 -0.076 0.000 0.260 223 G C 0.394 175.160 174.900 -0.223 0.000 0.977 223 G CA 0.152 45.174 45.100 -0.130 0.000 0.641 223 G HN 0.407 nan 8.290 nan 0.000 0.533 224 K N -0.576 119.609 120.400 -0.359 0.000 2.238 224 K HA 0.796 5.071 4.320 -0.076 0.000 0.239 224 K C -0.850 175.385 176.600 -0.609 0.000 0.987 224 K CA -0.640 55.497 56.287 -0.250 0.000 0.857 224 K CB 1.537 34.004 32.500 -0.055 0.000 1.154 224 K HN 0.218 nan 8.250 nan 0.000 0.439 225 Y N -1.623 118.687 120.300 0.017 0.000 2.562 225 Y HA 0.397 4.901 4.550 -0.076 0.000 0.345 225 Y C 0.682 176.457 175.900 -0.209 0.000 1.045 225 Y CA -1.159 56.870 58.100 -0.118 0.000 1.028 225 Y CB 1.931 40.233 38.460 -0.262 0.000 1.297 225 Y HN 0.687 nan 8.280 nan 0.000 0.463 226 G N 1.124 109.886 108.800 -0.064 0.000 2.467 226 G HA2 0.456 4.371 3.960 -0.076 0.000 0.257 226 G HA3 0.456 4.371 3.960 -0.076 0.000 0.257 226 G C -1.454 173.095 174.900 -0.584 0.000 1.227 226 G CA -0.112 44.848 45.100 -0.233 0.000 0.835 226 G HN 0.332 nan 8.290 nan 0.000 0.556 227 F N 0.108 119.505 119.950 -0.921 0.000 2.480 227 F HA 0.558 5.039 4.527 -0.076 0.000 0.329 227 F C -0.479 174.657 175.800 -1.107 0.000 1.091 227 F CA -0.433 56.955 58.000 -1.020 0.000 0.972 227 F CB 2.143 40.119 39.000 -1.707 0.000 1.150 227 F HN 0.325 nan 8.300 nan 0.000 0.467 228 Y N -0.080 119.833 120.300 -0.644 0.000 2.499 228 Y HA 0.429 4.933 4.550 -0.077 0.000 0.347 228 Y C 0.169 175.795 175.900 -0.455 0.000 0.987 228 Y CA -1.414 56.297 58.100 -0.649 0.000 1.044 228 Y CB 1.638 39.365 38.460 -1.222 0.000 1.245 228 Y HN 0.396 nan 8.280 nan 0.000 0.461 229 T N 2.509 117.054 114.554 -0.014 0.000 2.834 229 T HA -0.027 4.277 4.350 -0.076 0.000 0.298 229 T C -0.208 174.622 174.700 0.216 0.000 0.966 229 T CA -0.136 62.037 62.100 0.122 0.000 1.141 229 T CB -0.192 68.772 68.868 0.159 0.000 0.905 229 T HN 0.455 nan 8.240 nan 0.000 0.535 230 H N 4.644 123.838 119.070 0.207 0.000 3.157 230 H HA 0.147 4.657 4.556 -0.076 0.000 0.260 230 H C 1.051 176.532 175.328 0.255 0.000 1.232 230 H CA -0.620 55.634 56.048 0.343 0.000 1.488 230 H CB -0.208 29.731 29.762 0.296 0.000 1.548 230 H HN 0.393 nan 8.280 nan 0.000 0.487 231 V N 5.970 126.163 119.914 0.464 0.000 2.282 231 V HA -0.312 3.763 4.120 -0.076 0.000 0.249 231 V C 2.235 178.549 176.094 0.367 0.000 1.057 231 V CA 2.047 64.568 62.300 0.369 0.000 1.032 231 V CB -0.927 31.088 31.823 0.320 0.000 0.645 231 V HN 0.615 nan 8.190 nan 0.000 0.447 232 F N 1.254 121.420 119.950 0.361 0.000 2.126 232 F HA -0.164 4.317 4.527 -0.077 0.000 0.299 232 F C 2.577 178.464 175.800 0.144 0.000 1.096 232 F CA 1.616 59.761 58.000 0.241 0.000 1.255 232 F CB -0.370 38.772 39.000 0.237 0.000 0.997 232 F HN -0.035 nan 8.300 nan 0.000 0.479 233 R N 0.425 120.832 120.500 -0.155 0.000 2.159 233 R HA -0.086 4.209 4.340 -0.076 0.000 0.237 233 R C 1.804 177.972 176.300 -0.220 0.000 1.131 233 R CA 1.294 57.170 56.100 -0.374 0.000 0.982 233 R CB -0.807 29.243 30.300 -0.417 0.000 0.868 233 R HN 0.391 nan 8.270 nan 0.000 0.453 234 L N 0.026 121.220 121.223 -0.049 0.000 2.769 234 L HA 0.173 4.468 4.340 -0.076 0.000 0.240 234 L C 2.015 178.974 176.870 0.149 0.000 1.163 234 L CA -0.101 54.795 54.840 0.093 0.000 0.962 234 L CB 0.045 42.204 42.059 0.168 0.000 1.258 234 L HN -0.013 nan 8.230 nan 0.000 0.513 235 K N 1.215 121.598 120.400 -0.028 0.000 2.147 235 K HA -0.177 4.097 4.320 -0.076 0.000 0.205 235 K C 1.796 178.394 176.600 -0.003 0.000 1.049 235 K CA 1.306 57.592 56.287 -0.002 0.000 0.936 235 K CB 0.213 32.678 32.500 -0.058 0.000 0.722 235 K HN 0.240 nan 8.250 nan 0.000 0.446 236 K N -0.344 120.038 120.400 -0.030 0.000 2.020 236 K HA -0.232 4.042 4.320 -0.076 0.000 0.212 236 K C 1.800 178.428 176.600 0.046 0.000 1.050 236 K CA 2.086 58.373 56.287 -0.001 0.000 0.929 236 K CB -0.446 32.062 32.500 0.013 0.000 0.714 236 K HN 0.319 nan 8.250 nan 0.000 0.443 237 W N 1.874 123.157 121.300 -0.028 0.000 2.355 237 W HA -0.151 4.462 4.660 -0.077 0.000 0.309 237 W C 1.608 178.089 176.519 -0.063 0.000 1.206 237 W CA 1.400 58.722 57.345 -0.037 0.000 1.284 237 W CB -0.294 29.177 29.460 0.019 0.000 1.145 237 W HN -0.045 nan 8.180 nan 0.000 0.502 238 I N 0.437 120.939 120.570 -0.112 0.000 2.151 238 I HA -0.376 3.749 4.170 -0.076 0.000 0.243 238 I C 2.540 178.375 176.117 -0.471 0.000 1.080 238 I CA 2.006 63.075 61.300 -0.385 0.000 1.339 238 I CB -0.875 37.084 38.000 -0.067 0.000 1.039 238 I HN 0.077 nan 8.210 nan 0.000 0.409 239 Q N 1.376 121.007 119.800 -0.283 0.000 2.084 239 Q HA -0.228 4.067 4.340 -0.076 0.000 0.202 239 Q C 2.082 177.894 176.000 -0.313 0.000 0.978 239 Q CA 1.759 57.404 55.803 -0.262 0.000 0.844 239 Q CB -0.231 28.421 28.738 -0.143 0.000 0.898 239 Q HN 0.326 nan 8.270 nan 0.000 0.426 240 K N -0.950 119.264 120.400 -0.310 0.000 2.032 240 K HA -0.122 4.152 4.320 -0.076 0.000 0.209 240 K C 1.832 178.193 176.600 -0.399 0.000 1.048 240 K CA 1.538 57.648 56.287 -0.295 0.000 0.927 240 K CB -0.084 32.283 32.500 -0.222 0.000 0.712 240 K HN 0.143 nan 8.250 nan 0.000 0.441 241 V N 1.622 121.182 119.914 -0.590 0.000 2.295 241 V HA -0.268 3.806 4.120 -0.076 0.000 0.246 241 V C 2.316 178.086 176.094 -0.541 0.000 1.049 241 V CA 1.814 63.767 62.300 -0.577 0.000 1.024 241 V CB -0.344 30.889 31.823 -0.982 0.000 0.648 241 V HN 0.331 nan 8.190 nan 0.000 0.447 242 I N 1.429 121.547 120.570 -0.754 0.000 2.142 242 I HA -0.266 3.859 4.170 -0.076 0.000 0.240 242 I C 2.344 178.259 176.117 -0.337 0.000 1.078 242 I CA 2.268 63.096 61.300 -0.787 0.000 1.343 242 I CB -0.675 36.821 38.000 -0.840 0.000 1.046 242 I HN 0.519 nan 8.210 nan 0.000 0.405 243 D N 0.081 120.310 120.400 -0.285 0.000 2.224 243 D HA -0.256 4.338 4.640 -0.076 0.000 0.205 243 D C 1.987 178.171 176.300 -0.194 0.000 0.965 243 D CA 0.759 54.652 54.000 -0.179 0.000 0.852 243 D CB -0.468 40.240 40.800 -0.153 0.000 0.947 243 D HN 0.441 nan 8.370 nan 0.000 0.494 244 Q N -0.390 119.220 119.800 -0.316 0.000 2.083 244 Q HA -0.044 4.251 4.340 -0.076 0.000 0.198 244 Q C 0.405 176.086 176.000 -0.532 0.000 0.969 244 Q CA 0.824 56.331 55.803 -0.494 0.000 0.838 244 Q CB -0.075 28.200 28.738 -0.772 0.000 0.900 244 Q HN 0.375 nan 8.270 nan 0.000 0.436 245 F N 0.845 120.767 119.950 -0.045 0.000 2.916 245 F HA 0.415 4.897 4.527 -0.075 0.000 0.294 245 F C 0.783 176.702 175.800 0.197 0.000 1.189 245 F CA 0.063 58.115 58.000 0.086 0.000 1.369 245 F CB 0.595 39.659 39.000 0.105 0.000 0.961 245 F HN 0.261 nan 8.300 nan 0.000 0.508 246 G N 0.000 108.928 108.800 0.214 0.000 5.446 246 G HA2 0.000 3.914 3.960 -0.076 0.000 0.244 246 G HA3 0.000 3.914 3.960 -0.076 0.000 0.244 246 G CA 0.000 45.234 45.100 0.223 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925