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 3bz1_1_D DATA FIRST_RESID 13 DATA SEQUENCE GWFDILDDWL KRDRFVFVGW SGILLFPCAY LALGGWLTGT TFVTSWYTHG DATA SEQUENCE LASSYLEGCN FLTVAVSTPA NSMGHSLLLL WGPEAQGDFT RWCQLGGLWT DATA SEQUENCE FIALHGAFGL IGFMLRQFEI ARLVGVRPYN AIAFSAPIAV FVSVFLIYPL DATA SEQUENCE GQSSWFFAPS FGVAAIFRFL LFFQGFHNWT LNPFHMMGVA GVLGGALLCA DATA SEQUENCE IHGATVENTL FQDGEGASTF RAFNPTQAEE TYSMVTANRF WSQIFGIAFS DATA SEQUENCE NKRWLHFFML FVPVTGLWMS AIGVVGLALN LRSYDFISQE IRAAEDPEFE DATA SEQUENCE TFYTKNLLLN EGIRAWMAPQ DQPHENFVFP EEVLPRGNAL 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 13 G C 0.000 174.869 174.900 -0.052 0.000 0.946 13 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 14 W N 2.404 123.772 121.300 0.113 0.000 2.305 14 W HA -0.214 4.447 4.660 0.001 0.000 0.308 14 W C 1.503 178.105 176.519 0.138 0.000 1.226 14 W CA 1.544 58.947 57.345 0.096 0.000 1.253 14 W CB -0.924 28.584 29.460 0.079 0.000 1.146 14 W HN 0.446 nan 8.180 nan 0.000 0.507 15 F N 3.223 122.398 119.950 -1.291 0.000 2.043 15 F HA -0.292 4.235 4.527 0.001 0.000 0.297 15 F C 1.844 177.494 175.800 -0.250 0.000 1.118 15 F CA 2.789 60.199 58.000 -0.983 0.000 1.202 15 F CB -0.848 37.494 39.000 -1.097 0.000 0.965 15 F HN -0.195 nan 8.300 nan 0.000 0.482 16 D N 0.218 120.545 120.400 -0.122 0.000 2.263 16 D HA -0.146 4.495 4.640 0.001 0.000 0.208 16 D C 2.226 178.465 176.300 -0.101 0.000 0.971 16 D CA 1.476 55.423 54.000 -0.087 0.000 0.867 16 D CB -0.178 40.645 40.800 0.039 0.000 0.929 16 D HN 0.401 nan 8.370 nan 0.000 0.492 17 I N -0.208 120.324 120.570 -0.062 0.000 2.480 17 I HA -0.116 4.055 4.170 0.001 0.000 0.251 17 I C 1.974 178.076 176.117 -0.025 0.000 1.124 17 I CA 0.239 61.538 61.300 -0.002 0.000 1.444 17 I CB -0.002 38.036 38.000 0.063 0.000 1.098 17 I HN 0.054 nan 8.210 nan 0.000 0.428 18 L N 1.135 122.317 121.223 -0.069 0.000 2.017 18 L HA -0.247 4.094 4.340 0.001 0.000 0.208 18 L C 2.187 178.856 176.870 -0.336 0.000 1.073 18 L CA 1.995 56.751 54.840 -0.140 0.000 0.745 18 L CB -0.820 41.197 42.059 -0.070 0.000 0.894 18 L HN 0.291 nan 8.230 nan 0.000 0.432 19 D N -0.545 119.578 120.400 -0.463 0.000 2.137 19 D HA -0.283 4.358 4.640 0.001 0.000 0.193 19 D C 1.631 177.774 176.300 -0.262 0.000 0.993 19 D CA 1.982 55.699 54.000 -0.471 0.000 0.846 19 D CB -0.201 40.435 40.800 -0.272 0.000 0.990 19 D HN 0.405 nan 8.370 nan 0.000 0.448 20 D N -0.387 119.932 120.400 -0.135 0.000 2.370 20 D HA -0.235 4.405 4.640 0.001 0.000 0.190 20 D C 1.655 177.909 176.300 -0.077 0.000 1.019 20 D CA 2.003 55.962 54.000 -0.069 0.000 0.869 20 D CB -0.669 40.122 40.800 -0.015 0.000 0.944 20 D HN 0.459 nan 8.370 nan 0.000 0.456 21 W N 0.831 122.005 121.300 -0.210 0.000 2.315 21 W HA -0.191 4.469 4.660 0.001 0.000 0.323 21 W C 2.193 178.544 176.519 -0.280 0.000 1.233 21 W CA 1.640 58.859 57.345 -0.210 0.000 1.267 21 W CB -0.623 28.720 29.460 -0.195 0.000 1.160 21 W HN 0.029 nan 8.180 nan 0.000 0.474 22 L N 0.426 121.566 121.223 -0.138 0.000 1.971 22 L HA -0.275 4.066 4.340 0.001 0.000 0.215 22 L C 2.175 178.685 176.870 -0.599 0.000 1.072 22 L CA 1.886 56.492 54.840 -0.390 0.000 0.758 22 L CB -1.201 40.553 42.059 -0.507 0.000 0.889 22 L HN -0.120 nan 8.230 nan 0.000 0.433 23 K N 0.222 120.363 120.400 -0.431 0.000 2.611 23 K HA -0.042 4.279 4.320 0.001 0.000 0.193 23 K C 0.642 177.078 176.600 -0.274 0.000 1.026 23 K CA -0.073 56.028 56.287 -0.310 0.000 1.063 23 K CB -0.216 32.258 32.500 -0.044 0.000 0.839 23 K HN 0.164 nan 8.250 nan 0.000 0.505 24 R N 1.715 121.962 120.500 -0.421 0.000 2.491 24 R HA -0.033 4.307 4.340 0.001 0.000 0.283 24 R C -0.691 175.436 176.300 -0.288 0.000 1.072 24 R CA -0.132 55.764 56.100 -0.339 0.000 1.048 24 R CB 0.441 30.454 30.300 -0.479 0.000 0.983 24 R HN -0.079 nan 8.270 nan 0.000 0.450 25 D N 3.324 123.655 120.400 -0.115 0.000 2.398 25 D HA 0.041 4.682 4.640 0.001 0.000 0.250 25 D C -0.056 176.216 176.300 -0.046 0.000 1.287 25 D CA 0.215 54.209 54.000 -0.009 0.000 0.992 25 D CB 0.349 41.170 40.800 0.035 0.000 1.071 25 D HN 0.356 nan 8.370 nan 0.000 0.514 26 R N 1.873 122.329 120.500 -0.073 0.000 2.601 26 R HA 0.298 4.639 4.340 0.001 0.000 0.220 26 R C 0.844 177.198 176.300 0.089 0.000 1.329 26 R CA -0.851 55.224 56.100 -0.043 0.000 1.043 26 R CB -0.036 30.179 30.300 -0.140 0.000 1.807 26 R HN 0.306 nan 8.270 nan 0.000 0.537 27 F N 0.535 120.453 119.950 -0.053 0.000 2.187 27 F HA 0.089 4.617 4.527 0.001 0.000 0.295 27 F C 0.611 176.419 175.800 0.013 0.000 1.091 27 F CA 0.808 58.797 58.000 -0.018 0.000 1.308 27 F CB 0.534 39.518 39.000 -0.027 0.000 1.030 27 F HN -0.039 nan 8.300 nan 0.000 0.487 28 V N 2.432 122.357 119.914 0.018 0.000 2.250 28 V HA 0.117 4.238 4.120 0.001 0.000 0.268 28 V C -0.520 175.602 176.094 0.046 0.000 1.043 28 V CA -1.002 61.282 62.300 -0.026 0.000 0.814 28 V CB -0.175 31.639 31.823 -0.015 0.000 1.072 28 V HN 0.152 nan 8.190 nan 0.000 0.451 29 F N 4.521 124.437 119.950 -0.056 0.000 2.548 29 F HA -0.015 4.513 4.527 0.001 0.000 0.403 29 F C 1.119 176.949 175.800 0.049 0.000 1.004 29 F CA 0.724 58.698 58.000 -0.043 0.000 1.177 29 F CB 0.741 39.712 39.000 -0.049 0.000 0.974 29 F HN 0.297 nan 8.300 nan 0.000 0.541 30 V N 5.702 125.318 119.914 -0.497 0.000 2.403 30 V HA 0.384 4.504 4.120 0.001 0.000 0.228 30 V C 1.351 177.321 176.094 -0.207 0.000 1.082 30 V CA 0.844 63.046 62.300 -0.163 0.000 1.073 30 V CB -1.259 30.407 31.823 -0.262 0.000 0.696 30 V HN 1.325 nan 8.190 nan 0.000 0.485 31 G N -1.850 106.612 108.800 -0.562 0.000 2.746 31 G HA2 -0.230 3.731 3.960 0.001 0.000 0.685 31 G HA3 -0.230 3.731 3.960 0.001 0.000 0.685 31 G C -0.182 174.752 174.900 0.056 0.000 1.350 31 G CA 0.140 45.125 45.100 -0.192 0.000 0.837 31 G HN 0.336 nan 8.290 nan 0.000 0.564 32 W N 0.794 122.151 121.300 0.095 0.000 2.335 32 W HA -0.081 4.580 4.660 0.002 0.000 0.311 32 W C 3.188 179.778 176.519 0.119 0.000 1.213 32 W CA 2.844 60.248 57.345 0.098 0.000 1.274 32 W CB -0.469 29.046 29.460 0.092 0.000 1.148 32 W HN 1.067 nan 8.180 nan 0.000 0.498 33 S N 0.072 115.998 115.700 0.376 0.000 2.380 33 S HA -0.235 4.236 4.470 0.001 0.000 0.229 33 S C 2.060 176.765 174.600 0.175 0.000 1.043 33 S CA 1.619 59.958 58.200 0.232 0.000 1.038 33 S CB -1.598 61.697 63.200 0.158 0.000 0.872 33 S HN 0.322 nan 8.310 nan 0.000 0.456 34 G N 1.943 110.867 108.800 0.206 0.000 2.475 34 G HA2 -0.144 3.817 3.960 0.001 0.000 0.220 34 G HA3 -0.144 3.817 3.960 0.001 0.000 0.220 34 G C 1.367 176.462 174.900 0.326 0.000 1.125 34 G CA 1.036 46.300 45.100 0.273 0.000 0.755 34 G HN 0.645 nan 8.290 nan 0.000 0.565 35 I N -0.426 120.305 120.570 0.268 0.000 2.530 35 I HA -0.112 4.059 4.170 0.001 0.000 0.257 35 I C 2.358 178.586 176.117 0.186 0.000 1.179 35 I CA 0.522 61.961 61.300 0.231 0.000 1.440 35 I CB -0.082 38.070 38.000 0.252 0.000 1.087 35 I HN 0.222 nan 8.210 nan 0.000 0.440 36 L N -0.487 120.834 121.223 0.163 0.000 2.433 36 L HA 0.101 4.442 4.340 0.001 0.000 0.200 36 L C 1.886 178.812 176.870 0.094 0.000 1.059 36 L CA 1.029 55.938 54.840 0.115 0.000 0.835 36 L CB -0.473 41.659 42.059 0.122 0.000 1.076 36 L HN 0.004 nan 8.230 nan 0.000 0.481 37 L N -0.119 121.126 121.223 0.036 0.000 1.933 37 L HA -0.211 4.130 4.340 0.001 0.000 0.220 37 L C 2.321 179.156 176.870 -0.057 0.000 1.078 37 L CA 2.334 57.124 54.840 -0.083 0.000 0.773 37 L CB -1.070 40.796 42.059 -0.322 0.000 0.890 37 L HN 0.248 nan 8.230 nan 0.000 0.434 38 F N -0.279 119.743 119.950 0.120 0.000 2.120 38 F HA -0.172 4.356 4.527 0.002 0.000 0.300 38 F C -0.152 175.733 175.800 0.141 0.000 1.095 38 F CA 1.942 60.010 58.000 0.114 0.000 1.249 38 F CB -2.549 36.492 39.000 0.068 0.000 0.995 38 F HN 0.244 nan 8.300 nan 0.000 0.480 39 P HA -0.139 nan 4.420 nan 0.000 0.214 39 P C 1.721 179.190 177.300 0.281 0.000 1.163 39 P CA 1.961 65.217 63.100 0.259 0.000 0.883 39 P CB -0.170 31.642 31.700 0.186 0.000 0.788 40 C N -0.223 119.199 119.300 0.202 0.000 2.548 40 C HA -0.024 4.437 4.460 0.001 0.000 0.284 40 C C 2.908 177.990 174.990 0.154 0.000 1.252 40 C CA 1.247 60.374 59.018 0.182 0.000 1.725 40 C CB -1.890 25.901 27.740 0.086 0.000 2.098 40 C HN 0.238 nan 8.230 nan 0.000 0.471 41 A N -0.495 122.389 122.820 0.107 0.000 1.985 41 A HA -0.331 3.990 4.320 0.001 0.000 0.223 41 A C 2.027 179.701 177.584 0.151 0.000 1.189 41 A CA 2.606 54.687 52.037 0.073 0.000 0.658 41 A CB -1.118 17.917 19.000 0.058 0.000 0.820 41 A HN 0.767 nan 8.150 nan 0.000 0.464 42 Y N -0.512 119.857 120.300 0.114 0.000 2.243 42 Y HA -0.029 4.522 4.550 0.001 0.000 0.293 42 Y C 1.915 177.891 175.900 0.126 0.000 1.124 42 Y CA 1.287 59.466 58.100 0.132 0.000 1.159 42 Y CB -0.199 38.362 38.460 0.169 0.000 1.008 42 Y HN 0.184 nan 8.280 nan 0.000 0.527 43 L N 0.308 121.634 121.223 0.172 0.000 2.046 43 L HA -0.140 4.201 4.340 0.001 0.000 0.208 43 L C 2.670 179.527 176.870 -0.022 0.000 1.077 43 L CA 1.839 56.725 54.840 0.077 0.000 0.747 43 L CB -1.934 40.171 42.059 0.077 0.000 0.896 43 L HN 0.361 nan 8.230 nan 0.000 0.432 44 A N -0.597 122.167 122.820 -0.095 0.000 1.845 44 A HA -0.222 4.099 4.320 0.001 0.000 0.215 44 A C 2.284 179.806 177.584 -0.103 0.000 1.195 44 A CA 1.827 53.759 52.037 -0.175 0.000 0.616 44 A CB -1.028 17.833 19.000 -0.233 0.000 0.832 44 A HN 0.333 nan 8.150 nan 0.000 0.443 45 L N 0.236 121.411 121.223 -0.080 0.000 2.081 45 L HA -0.096 4.245 4.340 0.001 0.000 0.212 45 L C 2.354 179.241 176.870 0.028 0.000 1.080 45 L CA 2.422 57.253 54.840 -0.015 0.000 0.754 45 L CB -1.017 41.044 42.059 0.003 0.000 0.893 45 L HN 0.336 nan 8.230 nan 0.000 0.433 46 G N -1.294 107.444 108.800 -0.104 0.000 2.404 46 G HA2 -0.180 3.780 3.960 0.001 0.000 0.215 46 G HA3 -0.180 3.780 3.960 0.001 0.000 0.215 46 G C 1.533 176.447 174.900 0.024 0.000 1.174 46 G CA 0.517 45.539 45.100 -0.130 0.000 0.780 46 G HN 0.585 nan 8.290 nan 0.000 0.537 47 G N -0.198 108.674 108.800 0.120 0.000 2.442 47 G HA2 -0.255 3.705 3.960 0.001 0.000 0.219 47 G HA3 -0.255 3.705 3.960 0.001 0.000 0.219 47 G C 1.542 176.495 174.900 0.088 0.000 1.141 47 G CA 1.027 46.214 45.100 0.145 0.000 0.763 47 G HN 0.442 nan 8.290 nan 0.000 0.554 48 W N 1.239 122.483 121.300 -0.094 0.000 2.352 48 W HA 0.009 4.670 4.660 0.001 0.000 0.322 48 W C 2.428 178.916 176.519 -0.051 0.000 1.208 48 W CA 1.356 58.633 57.345 -0.113 0.000 1.286 48 W CB -0.724 28.637 29.460 -0.166 0.000 1.167 48 W HN 0.122 nan 8.180 nan 0.000 0.469 49 L N 0.250 121.460 121.223 -0.020 0.000 2.189 49 L HA -0.308 4.033 4.340 0.001 0.000 0.214 49 L C 2.302 179.068 176.870 -0.173 0.000 1.097 49 L CA 1.838 56.574 54.840 -0.174 0.000 0.764 49 L CB -1.234 40.842 42.059 0.029 0.000 0.900 49 L HN 0.044 nan 8.230 nan 0.000 0.436 50 T N -0.738 113.777 114.554 -0.065 0.000 2.668 50 T HA -0.086 4.265 4.350 0.001 0.000 0.258 50 T C 1.891 176.574 174.700 -0.029 0.000 1.051 50 T CA 1.224 63.354 62.100 0.049 0.000 1.155 50 T CB -0.744 68.196 68.868 0.121 0.000 0.864 50 T HN 0.503 nan 8.240 nan 0.000 0.413 51 G N 1.461 110.205 108.800 -0.092 0.000 2.469 51 G HA2 -0.275 3.686 3.960 0.001 0.000 0.219 51 G HA3 -0.275 3.686 3.960 0.001 0.000 0.219 51 G C 1.699 176.421 174.900 -0.297 0.000 1.150 51 G CA 1.712 46.729 45.100 -0.139 0.000 0.763 51 G HN 0.490 nan 8.290 nan 0.000 0.561 52 T N 0.338 114.576 114.554 -0.526 0.000 2.721 52 T HA -0.208 4.143 4.350 0.001 0.000 0.268 52 T C 2.571 176.773 174.700 -0.830 0.000 1.038 52 T CA 2.355 63.993 62.100 -0.771 0.000 1.145 52 T CB -0.432 67.803 68.868 -1.055 0.000 0.858 52 T HN 0.634 nan 8.240 nan 0.000 0.459 53 T N -1.563 112.668 114.554 -0.540 0.000 3.000 53 T HA 0.243 4.594 4.350 0.001 0.000 0.248 53 T C 1.337 175.707 174.700 -0.550 0.000 1.034 53 T CA -0.108 61.713 62.100 -0.465 0.000 1.060 53 T CB -0.066 68.513 68.868 -0.481 0.000 0.983 53 T HN 0.271 nan 8.240 nan 0.000 0.482 54 F N 1.416 121.330 119.950 -0.060 0.000 2.549 54 F HA 0.509 5.037 4.527 0.001 0.000 0.275 54 F C 0.857 176.635 175.800 -0.036 0.000 0.990 54 F CA -0.854 57.132 58.000 -0.023 0.000 1.274 54 F CB -0.004 39.004 39.000 0.013 0.000 1.064 54 F HN -0.089 nan 8.300 nan 0.000 0.715 55 V N 0.760 120.749 119.914 0.125 0.000 2.732 55 V HA 0.310 4.431 4.120 0.001 0.000 0.297 55 V C 0.489 176.582 176.094 -0.001 0.000 1.060 55 V CA -0.380 61.948 62.300 0.047 0.000 1.038 55 V CB 1.204 33.019 31.823 -0.015 0.000 1.003 55 V HN 0.183 nan 8.190 nan 0.000 0.481 56 T N 1.797 116.367 114.554 0.027 0.000 2.936 56 T HA 0.358 4.709 4.350 0.001 0.000 0.282 56 T C 0.579 175.295 174.700 0.028 0.000 1.003 56 T CA -0.357 61.753 62.100 0.018 0.000 1.005 56 T CB 1.494 70.384 68.868 0.036 0.000 1.097 56 T HN 0.689 nan 8.240 nan 0.000 0.532 57 S N 1.526 117.243 115.700 0.029 0.000 2.741 57 S HA 0.156 4.627 4.470 0.001 0.000 0.247 57 S C 0.890 175.554 174.600 0.106 0.000 1.050 57 S CA -0.790 57.417 58.200 0.012 0.000 1.025 57 S CB -0.061 63.072 63.200 -0.111 0.000 0.897 57 S HN 0.754 nan 8.310 nan 0.000 0.508 58 W N 1.123 122.311 121.300 -0.187 0.000 2.380 58 W HA -0.177 4.484 4.660 0.001 0.000 0.317 58 W C 0.659 176.975 176.519 -0.337 0.000 1.196 58 W CA 1.000 58.150 57.345 -0.325 0.000 1.307 58 W CB -0.213 28.898 29.460 -0.582 0.000 1.157 58 W HN 0.418 nan 8.180 nan 0.000 0.483 59 Y N 0.108 120.478 120.300 0.117 0.000 2.639 59 Y HA -0.116 4.435 4.550 0.001 0.000 0.297 59 Y C 2.653 178.535 175.900 -0.030 0.000 1.151 59 Y CA 1.590 59.674 58.100 -0.026 0.000 1.335 59 Y CB -1.111 37.372 38.460 0.038 0.000 0.994 59 Y HN -0.136 nan 8.280 nan 0.000 0.548 60 T N -2.282 112.335 114.554 0.104 0.000 3.071 60 T HA 0.067 4.418 4.350 0.001 0.000 0.239 60 T C 1.113 176.023 174.700 0.351 0.000 0.997 60 T CA 0.772 62.990 62.100 0.197 0.000 1.134 60 T CB 0.061 69.046 68.868 0.195 0.000 0.928 60 T HN 0.444 nan 8.240 nan 0.000 0.453 61 H N -0.972 118.114 119.070 0.025 0.000 3.078 61 H HA 0.337 4.894 4.556 0.001 0.000 0.263 61 H C 1.120 176.428 175.328 -0.034 0.000 1.177 61 H CA -0.048 56.045 56.048 0.075 0.000 1.128 61 H CB 0.881 30.714 29.762 0.118 0.000 1.623 61 H HN 0.486 nan 8.280 nan 0.000 0.592 62 G N 2.080 110.829 108.800 -0.085 0.000 2.295 62 G HA2 -0.279 3.682 3.960 0.001 0.000 0.287 62 G HA3 -0.279 3.682 3.960 0.001 0.000 0.287 62 G C -0.266 174.745 174.900 0.186 0.000 1.055 62 G CA 0.354 45.241 45.100 -0.355 0.000 0.922 62 G HN 0.259 nan 8.290 nan 0.000 0.503 63 L N -0.768 120.654 121.223 0.332 0.000 2.422 63 L HA 0.766 5.107 4.340 0.001 0.000 0.264 63 L C 0.529 177.524 176.870 0.208 0.000 0.984 63 L CA -0.928 54.080 54.840 0.279 0.000 0.819 63 L CB 2.198 44.350 42.059 0.154 0.000 1.330 63 L HN 0.304 nan 8.230 nan 0.000 0.410 64 A N 1.075 123.961 122.820 0.110 0.000 2.366 64 A HA 0.532 4.853 4.320 0.001 0.000 0.272 64 A C 0.547 178.118 177.584 -0.021 0.000 1.135 64 A CA 0.097 52.134 52.037 -0.001 0.000 0.804 64 A CB 0.427 19.398 19.000 -0.048 0.000 1.064 64 A HN 0.810 nan 8.150 nan 0.000 0.499 65 S N 0.225 115.888 115.700 -0.062 0.000 3.009 65 S HA 0.375 4.846 4.470 0.001 0.000 0.254 65 S C 0.108 174.589 174.600 -0.198 0.000 1.004 65 S CA 0.326 58.459 58.200 -0.111 0.000 1.119 65 S CB -0.689 62.448 63.200 -0.105 0.000 1.075 65 S HN 1.538 nan 8.310 nan 0.000 0.618 66 S N -0.120 115.463 115.700 -0.196 0.000 2.627 66 S HA 0.671 5.142 4.470 0.001 0.000 0.283 66 S C 0.163 174.618 174.600 -0.242 0.000 1.127 66 S CA -0.700 57.314 58.200 -0.310 0.000 0.863 66 S CB 0.425 63.505 63.200 -0.200 0.000 1.121 66 S HN -0.003 nan 8.310 nan 0.000 0.479 67 Y N 0.554 120.763 120.300 -0.151 0.000 2.114 67 Y HA -0.071 4.480 4.550 0.001 0.000 0.282 67 Y C 2.347 178.191 175.900 -0.094 0.000 1.165 67 Y CA 1.237 59.261 58.100 -0.128 0.000 1.148 67 Y CB -0.829 37.523 38.460 -0.180 0.000 0.972 67 Y HN 0.627 nan 8.280 nan 0.000 0.504 68 L N 0.499 121.749 121.223 0.045 0.000 2.197 68 L HA -0.235 4.106 4.340 0.001 0.000 0.215 68 L C 1.710 178.600 176.870 0.034 0.000 1.095 68 L CA 1.882 56.760 54.840 0.064 0.000 0.764 68 L CB -0.487 41.653 42.059 0.135 0.000 0.897 68 L HN 0.293 nan 8.230 nan 0.000 0.436 69 E N -1.948 118.251 120.200 -0.002 0.000 2.415 69 E HA 0.239 4.589 4.350 0.001 0.000 0.197 69 E C 1.364 177.951 176.600 -0.021 0.000 1.007 69 E CA 0.556 56.937 56.400 -0.032 0.000 0.890 69 E CB 0.311 29.970 29.700 -0.068 0.000 0.891 69 E HN 0.529 nan 8.360 nan 0.000 0.496 70 G N 0.697 109.503 108.800 0.011 0.000 2.227 70 G HA2 -0.186 3.775 3.960 0.001 0.000 0.168 70 G HA3 -0.186 3.775 3.960 0.001 0.000 0.168 70 G C 0.246 175.174 174.900 0.047 0.000 1.006 70 G CA -0.449 44.668 45.100 0.028 0.000 0.684 70 G HN 0.227 nan 8.290 nan 0.000 0.489 71 C N 1.799 121.119 119.300 0.033 0.000 2.605 71 C HA 0.618 5.078 4.460 0.001 0.000 0.404 71 C C 0.932 176.016 174.990 0.156 0.000 1.284 71 C CA 0.155 59.192 59.018 0.031 0.000 2.199 71 C CB 0.047 27.740 27.740 -0.078 0.000 2.647 71 C HN 0.814 nan 8.230 nan 0.000 0.604 72 N N 0.270 119.062 118.700 0.153 0.000 2.485 72 N HA 0.323 5.063 4.740 0.001 0.000 0.280 72 N C 0.400 176.094 175.510 0.308 0.000 1.205 72 N CA -0.848 52.358 53.050 0.260 0.000 0.959 72 N CB 0.126 38.719 38.487 0.177 0.000 1.206 72 N HN 0.518 nan 8.380 nan 0.000 0.545 73 F N -0.003 120.117 119.950 0.284 0.000 2.257 73 F HA -0.136 4.392 4.527 0.001 0.000 0.302 73 F C 0.979 176.874 175.800 0.159 0.000 1.056 73 F CA 1.503 59.654 58.000 0.253 0.000 1.353 73 F CB -0.146 38.969 39.000 0.191 0.000 1.064 73 F HN 0.490 nan 8.300 nan 0.000 0.520 74 L N -0.875 120.290 121.223 -0.096 0.000 2.168 74 L HA -0.056 4.285 4.340 0.001 0.000 0.203 74 L C 2.499 179.288 176.870 -0.135 0.000 1.078 74 L CA 1.355 56.084 54.840 -0.184 0.000 0.780 74 L CB -0.921 41.162 42.059 0.040 0.000 0.939 74 L HN 0.227 nan 8.230 nan 0.000 0.451 75 T N -2.100 112.425 114.554 -0.048 0.000 3.088 75 T HA 0.079 4.430 4.350 0.001 0.000 0.259 75 T C 0.752 175.394 174.700 -0.096 0.000 1.122 75 T CA 0.128 62.204 62.100 -0.040 0.000 1.095 75 T CB -0.772 68.102 68.868 0.011 0.000 0.930 75 T HN 0.077 nan 8.240 nan 0.000 0.508 76 V N -0.294 119.521 119.914 -0.165 0.000 3.133 76 V HA 0.827 4.948 4.120 0.001 0.000 0.305 76 V C 0.071 176.043 176.094 -0.203 0.000 1.084 76 V CA -0.836 61.299 62.300 -0.274 0.000 1.089 76 V CB 0.305 31.791 31.823 -0.563 0.000 1.073 76 V HN 0.827 nan 8.190 nan 0.000 0.477 77 A N 2.012 124.710 122.820 -0.203 0.000 2.550 77 A HA 0.587 4.908 4.320 0.001 0.000 0.295 77 A C -1.144 176.416 177.584 -0.040 0.000 1.001 77 A CA -0.235 51.773 52.037 -0.050 0.000 0.660 77 A CB 0.901 19.902 19.000 0.002 0.000 1.308 77 A HN 1.502 nan 8.150 nan 0.000 0.426 78 V N 2.660 122.658 119.914 0.140 0.000 2.288 78 V HA 0.389 4.510 4.120 0.001 0.000 0.266 78 V C 0.514 176.742 176.094 0.223 0.000 1.048 78 V CA -0.183 62.219 62.300 0.170 0.000 0.842 78 V CB 0.431 32.444 31.823 0.318 0.000 1.064 78 V HN 0.814 nan 8.190 nan 0.000 0.472 79 S N 3.304 118.999 115.700 -0.009 0.000 2.585 79 S HA 0.285 4.756 4.470 0.001 0.000 0.273 79 S C 0.896 175.387 174.600 -0.182 0.000 1.339 79 S CA -0.464 57.602 58.200 -0.223 0.000 1.028 79 S CB 0.918 63.761 63.200 -0.595 0.000 0.906 79 S HN 0.905 nan 8.310 nan 0.000 0.528 80 T N 0.926 115.256 114.554 -0.374 0.000 2.734 80 T HA 0.268 4.619 4.350 0.001 0.000 0.314 80 T C -2.664 171.968 174.700 -0.114 0.000 1.057 80 T CA -1.205 60.563 62.100 -0.552 0.000 1.047 80 T CB -0.523 67.888 68.868 -0.761 0.000 0.991 80 T HN 0.245 nan 8.240 nan 0.000 0.540 81 P HA 0.443 nan 4.420 nan 0.000 0.277 81 P C -0.323 177.044 177.300 0.112 0.000 1.271 81 P CA -0.597 62.525 63.100 0.037 0.000 0.795 81 P CB 0.115 31.846 31.700 0.052 0.000 1.101 82 A N 0.941 123.786 122.820 0.042 0.000 2.455 82 A HA -0.023 4.298 4.320 0.001 0.000 0.244 82 A C 1.388 178.804 177.584 -0.281 0.000 1.099 82 A CA 0.382 52.357 52.037 -0.104 0.000 0.786 82 A CB -0.800 18.128 19.000 -0.120 0.000 1.051 82 A HN 0.628 nan 8.150 nan 0.000 0.508 83 N N -0.828 117.482 118.700 -0.651 0.000 2.446 83 N HA -0.078 4.663 4.740 0.001 0.000 0.179 83 N C 1.570 176.820 175.510 -0.433 0.000 1.054 83 N CA 1.408 54.001 53.050 -0.762 0.000 0.905 83 N CB -0.033 37.561 38.487 -1.488 0.000 0.973 83 N HN 0.530 nan 8.380 nan 0.000 0.448 84 S N 0.312 115.821 115.700 -0.318 0.000 2.368 84 S HA -0.116 4.355 4.470 0.001 0.000 0.225 84 S C 1.800 176.324 174.600 -0.126 0.000 1.030 84 S CA 0.891 58.979 58.200 -0.188 0.000 0.999 84 S CB -0.222 62.895 63.200 -0.138 0.000 0.844 84 S HN 0.321 nan 8.310 nan 0.000 0.459 85 M N 1.300 120.839 119.600 -0.102 0.000 2.202 85 M HA 0.048 4.529 4.480 0.001 0.000 0.262 85 M C 1.915 178.191 176.300 -0.040 0.000 1.063 85 M CA 1.371 56.655 55.300 -0.026 0.000 1.097 85 M CB -2.293 30.329 32.600 0.037 0.000 1.382 85 M HN 0.522 nan 8.290 nan 0.000 0.413 86 G N 0.062 108.775 108.800 -0.145 0.000 2.527 86 G HA2 -0.317 3.644 3.960 0.001 0.000 0.268 86 G HA3 -0.317 3.644 3.960 0.001 0.000 0.268 86 G C 0.156 174.825 174.900 -0.385 0.000 1.175 86 G CA 0.553 45.529 45.100 -0.207 0.000 0.962 86 G HN 0.583 nan 8.290 nan 0.000 0.560 87 H N 0.965 119.838 119.070 -0.329 0.000 2.524 87 H HA 0.528 5.085 4.556 0.001 0.000 0.280 87 H C 1.640 177.001 175.328 0.055 0.000 1.018 87 H CA 0.729 56.398 56.048 -0.633 0.000 1.165 87 H CB 0.087 29.497 29.762 -0.585 0.000 1.411 87 H HN 0.615 nan 8.280 nan 0.000 0.569 88 S N 0.579 116.443 115.700 0.273 0.000 2.573 88 S HA -0.086 4.385 4.470 0.001 0.000 0.297 88 S C 1.394 176.324 174.600 0.550 0.000 1.280 88 S CA -0.297 58.108 58.200 0.342 0.000 1.061 88 S CB 0.354 63.684 63.200 0.217 0.000 0.812 88 S HN 0.478 nan 8.310 nan 0.000 0.500 89 L N 4.549 126.005 121.223 0.388 0.000 2.376 89 L HA 0.172 4.513 4.340 0.001 0.000 0.219 89 L C 1.110 178.102 176.870 0.204 0.000 1.133 89 L CA 0.196 55.224 54.840 0.314 0.000 0.816 89 L CB -0.565 41.630 42.059 0.227 0.000 0.933 89 L HN 0.749 nan 8.230 nan 0.000 0.449 90 L N 1.344 122.683 121.223 0.193 0.000 3.826 90 L HA -0.226 4.115 4.340 0.001 0.000 0.566 90 L C -0.765 176.235 176.870 0.218 0.000 1.217 90 L CA -0.270 54.675 54.840 0.176 0.000 0.823 90 L CB -0.882 41.267 42.059 0.151 0.000 1.381 90 L HN 0.104 nan 8.230 nan 0.000 0.825 91 L N 0.817 122.038 121.223 -0.003 0.000 2.395 91 L HA 0.079 4.420 4.340 0.001 0.000 0.269 91 L C 1.148 177.770 176.870 -0.413 0.000 1.133 91 L CA 0.360 54.984 54.840 -0.361 0.000 0.812 91 L CB 0.871 42.353 42.059 -0.960 0.000 1.125 91 L HN 0.366 nan 8.230 nan 0.000 0.452 92 L N 2.689 123.495 121.223 -0.695 0.000 2.089 92 L HA -0.182 4.158 4.340 0.001 0.000 0.213 92 L C 1.371 178.023 176.870 -0.365 0.000 1.079 92 L CA 1.899 56.134 54.840 -1.009 0.000 0.758 92 L CB -0.396 41.039 42.059 -1.039 0.000 0.891 92 L HN 0.848 nan 8.230 nan 0.000 0.433 93 W N -0.941 120.290 121.300 -0.115 0.000 3.223 93 W HA 0.635 5.296 4.660 0.001 0.000 0.389 93 W C 0.673 177.205 176.519 0.022 0.000 1.118 93 W CA -0.656 56.664 57.345 -0.042 0.000 1.902 93 W CB -1.423 28.017 29.460 -0.033 0.000 1.094 93 W HN 0.064 nan 8.180 nan 0.000 0.666 94 G N 1.295 109.991 108.800 -0.173 0.000 2.547 94 G HA2 0.320 4.281 3.960 0.001 0.000 0.291 94 G HA3 0.320 4.281 3.960 0.001 0.000 0.291 94 G C -1.609 173.324 174.900 0.055 0.000 1.211 94 G CA -1.299 43.780 45.100 -0.034 0.000 0.950 94 G HN -0.193 nan 8.290 nan 0.000 0.504 95 P HA -0.150 nan 4.420 nan 0.000 0.218 95 P C 1.118 178.454 177.300 0.060 0.000 1.147 95 P CA 1.334 64.474 63.100 0.068 0.000 0.827 95 P CB 0.338 32.077 31.700 0.065 0.000 0.778 96 E N -0.575 119.664 120.200 0.066 0.000 2.011 96 E HA -0.002 4.349 4.350 0.001 0.000 0.191 96 E C 2.214 178.860 176.600 0.077 0.000 0.980 96 E CA 1.381 57.822 56.400 0.070 0.000 0.814 96 E CB -1.399 28.354 29.700 0.087 0.000 0.775 96 E HN 0.059 nan 8.360 nan 0.000 0.454 97 A N 0.276 123.162 122.820 0.110 0.000 1.929 97 A HA -0.144 4.177 4.320 0.001 0.000 0.216 97 A C 0.430 178.058 177.584 0.072 0.000 1.176 97 A CA 1.044 53.151 52.037 0.118 0.000 0.628 97 A CB -0.411 18.703 19.000 0.191 0.000 0.816 97 A HN 0.305 nan 8.150 nan 0.000 0.444 98 Q N -2.647 117.193 119.800 0.067 0.000 2.464 98 Q HA -0.221 4.120 4.340 0.001 0.000 0.304 98 Q C 0.869 176.916 176.000 0.078 0.000 1.401 98 Q CA 0.424 56.272 55.803 0.075 0.000 0.806 98 Q CB -2.158 26.616 28.738 0.061 0.000 1.134 98 Q HN 1.706 nan 8.270 nan 0.000 0.411 99 G N -0.087 108.765 108.800 0.087 0.000 2.412 99 G HA2 -0.392 3.568 3.960 0.001 0.000 0.252 99 G HA3 -0.392 3.568 3.960 0.001 0.000 0.252 99 G C 0.069 174.996 174.900 0.045 0.000 1.038 99 G CA 0.404 45.555 45.100 0.086 0.000 0.628 99 G HN 0.615 nan 8.290 nan 0.000 0.531 100 D N -0.233 120.198 120.400 0.053 0.000 2.443 100 D HA 0.273 4.914 4.640 0.001 0.000 0.239 100 D C 1.041 177.407 176.300 0.109 0.000 1.136 100 D CA -0.078 53.969 54.000 0.078 0.000 0.879 100 D CB 0.506 41.347 40.800 0.068 0.000 1.195 100 D HN 0.079 nan 8.370 nan 0.000 0.443 101 F N 2.609 122.559 119.950 0.001 0.000 2.188 101 F HA -0.059 4.469 4.527 0.001 0.000 0.289 101 F C 2.321 178.220 175.800 0.164 0.000 1.082 101 F CA 0.911 58.936 58.000 0.042 0.000 1.282 101 F CB -0.440 38.559 39.000 -0.002 0.000 1.060 101 F HN 0.362 nan 8.300 nan 0.000 0.493 102 T N 1.556 116.188 114.554 0.130 0.000 2.665 102 T HA -0.189 4.162 4.350 0.001 0.000 0.268 102 T C 2.110 176.791 174.700 -0.031 0.000 1.035 102 T CA 1.487 63.594 62.100 0.012 0.000 1.151 102 T CB -0.196 68.724 68.868 0.086 0.000 0.862 102 T HN 0.074 nan 8.240 nan 0.000 0.438 103 R N -0.103 120.408 120.500 0.017 0.000 2.080 103 R HA -0.099 4.242 4.340 0.001 0.000 0.236 103 R C 2.022 178.355 176.300 0.054 0.000 1.137 103 R CA 1.358 57.466 56.100 0.013 0.000 0.943 103 R CB -1.221 29.098 30.300 0.031 0.000 0.846 103 R HN 0.512 nan 8.270 nan 0.000 0.431 104 W N 1.218 122.423 121.300 -0.159 0.000 2.302 104 W HA -0.310 4.350 4.660 0.001 0.000 0.320 104 W C 2.381 178.768 176.519 -0.219 0.000 1.241 104 W CA 1.443 58.678 57.345 -0.182 0.000 1.264 104 W CB -0.831 28.483 29.460 -0.243 0.000 1.154 104 W HN 0.090 nan 8.180 nan 0.000 0.483 105 C N -0.340 118.858 119.300 -0.171 0.000 2.413 105 C HA -0.247 4.214 4.460 0.001 0.000 0.276 105 C C 2.532 177.440 174.990 -0.137 0.000 1.236 105 C CA 1.666 60.508 59.018 -0.294 0.000 1.735 105 C CB -1.416 26.138 27.740 -0.310 0.000 2.031 105 C HN 0.447 nan 8.230 nan 0.000 0.474 106 Q N 0.016 119.796 119.800 -0.033 0.000 2.364 106 Q HA 0.036 4.377 4.340 0.001 0.000 0.207 106 Q C 1.440 177.487 176.000 0.079 0.000 0.970 106 Q CA 0.800 56.658 55.803 0.091 0.000 0.888 106 Q CB -0.082 28.700 28.738 0.073 0.000 0.951 106 Q HN 0.695 nan 8.270 nan 0.000 0.469 107 L N -0.777 120.444 121.223 -0.003 0.000 2.700 107 L HA 0.291 4.632 4.340 0.001 0.000 0.234 107 L C 0.700 177.546 176.870 -0.041 0.000 1.156 107 L CA -0.021 54.821 54.840 0.004 0.000 0.946 107 L CB 0.056 42.124 42.059 0.015 0.000 1.216 107 L HN 0.250 nan 8.230 nan 0.000 0.493 108 G N 0.778 109.520 108.800 -0.098 0.000 2.272 108 G HA2 -0.258 3.703 3.960 0.001 0.000 0.280 108 G HA3 -0.258 3.703 3.960 0.001 0.000 0.280 108 G C 0.863 175.622 174.900 -0.236 0.000 1.067 108 G CA 0.230 45.259 45.100 -0.117 0.000 0.902 108 G HN 0.511 nan 8.290 nan 0.000 0.500 109 G N -0.556 107.878 108.800 -0.609 0.000 2.464 109 G HA2 0.092 4.053 3.960 0.001 0.000 0.217 109 G HA3 0.092 4.053 3.960 0.001 0.000 0.217 109 G C 1.697 175.953 174.900 -1.073 0.000 1.138 109 G CA 0.860 45.299 45.100 -1.100 0.000 0.793 109 G HN 0.621 nan 8.290 nan 0.000 0.539 110 L N -0.996 119.665 121.223 -0.937 0.000 2.353 110 L HA -0.010 4.331 4.340 0.001 0.000 0.220 110 L C 2.394 179.193 176.870 -0.118 0.000 1.133 110 L CA 0.489 54.998 54.840 -0.551 0.000 0.798 110 L CB -0.134 41.693 42.059 -0.386 0.000 0.922 110 L HN 0.480 nan 8.230 nan 0.000 0.445 111 W N 0.788 121.982 121.300 -0.177 0.000 2.444 111 W HA -0.187 4.474 4.660 0.001 0.000 0.308 111 W C 2.769 179.281 176.519 -0.011 0.000 1.183 111 W CA 1.932 59.280 57.345 0.005 0.000 1.340 111 W CB -0.319 29.125 29.460 -0.026 0.000 1.138 111 W HN 0.144 nan 8.180 nan 0.000 0.510 112 T N -1.426 113.145 114.554 0.028 0.000 2.929 112 T HA -0.250 4.101 4.350 0.001 0.000 0.271 112 T C 1.659 176.299 174.700 -0.100 0.000 1.085 112 T CA 1.238 63.226 62.100 -0.185 0.000 1.125 112 T CB -0.992 67.830 68.868 -0.076 0.000 0.874 112 T HN 0.191 nan 8.240 nan 0.000 0.494 113 F N 2.103 121.959 119.950 -0.156 0.000 2.039 113 F HA 0.127 4.655 4.527 0.001 0.000 0.294 113 F C 2.063 177.786 175.800 -0.128 0.000 1.130 113 F CA 0.837 58.808 58.000 -0.049 0.000 1.189 113 F CB -0.425 38.510 39.000 -0.109 0.000 0.983 113 F HN 0.035 nan 8.300 nan 0.000 0.471 114 I N 0.413 120.890 120.570 -0.155 0.000 2.163 114 I HA -0.347 3.823 4.170 0.001 0.000 0.243 114 I C 2.678 178.502 176.117 -0.488 0.000 1.085 114 I CA 1.202 62.256 61.300 -0.409 0.000 1.347 114 I CB -1.135 36.514 38.000 -0.584 0.000 1.044 114 I HN 0.318 nan 8.210 nan 0.000 0.408 115 A N 1.395 123.902 122.820 -0.522 0.000 1.842 115 A HA -0.218 4.103 4.320 0.001 0.000 0.217 115 A C 2.299 179.792 177.584 -0.152 0.000 1.206 115 A CA 1.699 53.506 52.037 -0.383 0.000 0.630 115 A CB -1.156 17.268 19.000 -0.959 0.000 0.839 115 A HN 0.371 nan 8.150 nan 0.000 0.447 116 L N -1.714 119.411 121.223 -0.163 0.000 2.079 116 L HA -0.258 4.083 4.340 0.001 0.000 0.210 116 L C 2.670 179.564 176.870 0.040 0.000 1.081 116 L CA 1.836 56.665 54.840 -0.017 0.000 0.752 116 L CB -0.685 41.411 42.059 0.061 0.000 0.896 116 L HN 0.530 nan 8.230 nan 0.000 0.433 117 H N -0.675 118.293 119.070 -0.170 0.000 2.276 117 H HA -0.074 4.483 4.556 0.001 0.000 0.301 117 H C 2.230 177.469 175.328 -0.148 0.000 1.073 117 H CA 1.539 57.485 56.048 -0.170 0.000 1.311 117 H CB -0.690 28.780 29.762 -0.486 0.000 1.379 117 H HN 0.246 nan 8.280 nan 0.000 0.494 118 G N 0.193 108.892 108.800 -0.168 0.000 2.475 118 G HA2 -0.310 3.651 3.960 0.001 0.000 0.220 118 G HA3 -0.310 3.651 3.960 0.001 0.000 0.220 118 G C 1.902 176.580 174.900 -0.370 0.000 1.125 118 G CA 1.127 46.027 45.100 -0.332 0.000 0.755 118 G HN 0.550 nan 8.290 nan 0.000 0.565 119 A N 0.518 123.194 122.820 -0.239 0.000 1.865 119 A HA 0.059 4.380 4.320 0.001 0.000 0.217 119 A C 2.164 179.610 177.584 -0.231 0.000 1.191 119 A CA 1.569 53.507 52.037 -0.166 0.000 0.623 119 A CB -0.608 18.367 19.000 -0.041 0.000 0.826 119 A HN 0.290 nan 8.150 nan 0.000 0.444 120 F N 0.410 120.318 119.950 -0.069 0.000 2.216 120 F HA -0.004 4.524 4.527 0.001 0.000 0.300 120 F C 2.620 178.397 175.800 -0.039 0.000 1.085 120 F CA 0.973 58.946 58.000 -0.045 0.000 1.326 120 F CB -0.820 38.128 39.000 -0.087 0.000 1.027 120 F HN 0.281 nan 8.300 nan 0.000 0.497 121 G N -0.150 108.689 108.800 0.066 0.000 2.432 121 G HA2 -0.202 3.759 3.960 0.001 0.000 0.219 121 G HA3 -0.202 3.759 3.960 0.001 0.000 0.219 121 G C 1.687 176.599 174.900 0.020 0.000 1.135 121 G CA 0.751 45.862 45.100 0.018 0.000 0.767 121 G HN 0.352 nan 8.290 nan 0.000 0.550 122 L N -0.124 121.078 121.223 -0.035 0.000 2.240 122 L HA 0.183 4.524 4.340 0.001 0.000 0.211 122 L C 2.673 179.669 176.870 0.211 0.000 1.106 122 L CA 0.143 55.031 54.840 0.079 0.000 0.793 122 L CB -0.157 41.853 42.059 -0.082 0.000 0.927 122 L HN 0.183 nan 8.230 nan 0.000 0.446 123 I N -0.253 120.396 120.570 0.131 0.000 2.193 123 I HA -0.158 4.013 4.170 0.001 0.000 0.240 123 I C 2.662 178.892 176.117 0.189 0.000 1.084 123 I CA 1.387 62.788 61.300 0.168 0.000 1.365 123 I CB -0.895 37.194 38.000 0.148 0.000 1.064 123 I HN 0.253 nan 8.210 nan 0.000 0.410 124 G N 0.833 109.733 108.800 0.167 0.000 2.491 124 G HA2 -0.339 3.622 3.960 0.001 0.000 0.218 124 G HA3 -0.339 3.622 3.960 0.001 0.000 0.218 124 G C 1.677 176.624 174.900 0.078 0.000 1.180 124 G CA 0.797 45.971 45.100 0.122 0.000 0.774 124 G HN 0.322 nan 8.290 nan 0.000 0.562 125 F N 0.709 120.612 119.950 -0.078 0.000 2.095 125 F HA -0.064 4.464 4.527 0.001 0.000 0.298 125 F C 2.712 178.383 175.800 -0.215 0.000 1.104 125 F CA 2.216 60.099 58.000 -0.194 0.000 1.232 125 F CB -0.053 38.779 39.000 -0.279 0.000 0.987 125 F HN 0.158 nan 8.300 nan 0.000 0.475 126 M N -0.306 119.379 119.600 0.141 0.000 2.159 126 M HA -0.191 4.289 4.480 0.001 0.000 0.263 126 M C 2.070 178.401 176.300 0.052 0.000 1.063 126 M CA 1.615 56.959 55.300 0.073 0.000 1.110 126 M CB -0.301 32.479 32.600 0.300 0.000 1.374 126 M HN 0.312 nan 8.290 nan 0.000 0.411 127 L N -0.156 121.156 121.223 0.149 0.000 2.012 127 L HA -0.265 4.075 4.340 0.001 0.000 0.210 127 L C 2.749 179.686 176.870 0.112 0.000 1.073 127 L CA 1.714 56.685 54.840 0.218 0.000 0.748 127 L CB -0.767 41.397 42.059 0.173 0.000 0.891 127 L HN 0.402 nan 8.230 nan 0.000 0.431 128 R N 0.335 120.802 120.500 -0.054 0.000 2.122 128 R HA -0.284 4.057 4.340 0.001 0.000 0.236 128 R C 2.206 178.378 176.300 -0.214 0.000 1.129 128 R CA 2.410 58.414 56.100 -0.160 0.000 0.925 128 R CB -0.484 29.577 30.300 -0.398 0.000 0.850 128 R HN 0.412 nan 8.270 nan 0.000 0.431 129 Q N -0.318 119.260 119.800 -0.369 0.000 2.082 129 Q HA -0.237 4.104 4.340 0.001 0.000 0.211 129 Q C 2.168 178.111 176.000 -0.095 0.000 1.002 129 Q CA 2.530 58.147 55.803 -0.311 0.000 0.868 129 Q CB -0.423 28.105 28.738 -0.352 0.000 0.931 129 Q HN 0.441 nan 8.270 nan 0.000 0.414 130 F N 0.701 120.598 119.950 -0.087 0.000 2.095 130 F HA -0.277 4.251 4.527 0.001 0.000 0.298 130 F C 2.607 178.391 175.800 -0.028 0.000 1.104 130 F CA 1.275 59.260 58.000 -0.025 0.000 1.232 130 F CB 0.028 39.036 39.000 0.013 0.000 0.987 130 F HN 0.236 nan 8.300 nan 0.000 0.475 131 E N 0.826 121.130 120.200 0.173 0.000 2.028 131 E HA -0.207 4.143 4.350 0.001 0.000 0.191 131 E C 2.222 178.826 176.600 0.007 0.000 0.988 131 E CA 1.348 57.815 56.400 0.112 0.000 0.799 131 E CB -0.203 29.599 29.700 0.170 0.000 0.755 131 E HN 0.411 nan 8.360 nan 0.000 0.447 132 I N 1.113 121.591 120.570 -0.154 0.000 2.286 132 I HA -0.256 3.915 4.170 0.001 0.000 0.248 132 I C 2.601 178.616 176.117 -0.170 0.000 1.115 132 I CA 0.862 61.957 61.300 -0.342 0.000 1.392 132 I CB -0.387 37.292 38.000 -0.535 0.000 1.065 132 I HN 0.229 nan 8.210 nan 0.000 0.418 133 A N 1.066 123.838 122.820 -0.080 0.000 1.859 133 A HA -0.315 4.006 4.320 0.001 0.000 0.217 133 A C 2.321 179.912 177.584 0.012 0.000 1.198 133 A CA 2.323 54.350 52.037 -0.016 0.000 0.629 133 A CB -0.698 18.339 19.000 0.061 0.000 0.830 133 A HN 0.302 nan 8.150 nan 0.000 0.446 134 R N 0.024 120.555 120.500 0.052 0.000 2.112 134 R HA -0.153 4.187 4.340 0.001 0.000 0.242 134 R C 1.999 178.317 176.300 0.030 0.000 1.137 134 R CA 2.182 58.313 56.100 0.052 0.000 0.944 134 R CB -0.985 29.354 30.300 0.064 0.000 0.857 134 R HN 0.548 nan 8.270 nan 0.000 0.435 135 L N -0.593 120.643 121.223 0.020 0.000 1.956 135 L HA -0.197 4.144 4.340 0.001 0.000 0.216 135 L C 2.290 179.160 176.870 -0.000 0.000 1.073 135 L CA 1.663 56.517 54.840 0.022 0.000 0.762 135 L CB -0.735 41.340 42.059 0.027 0.000 0.889 135 L HN 0.082 nan 8.230 nan 0.000 0.433 136 V N 0.276 120.168 119.914 -0.036 0.000 3.186 136 V HA -0.109 4.012 4.120 0.001 0.000 0.270 136 V C 1.543 177.628 176.094 -0.015 0.000 1.149 136 V CA 1.214 63.494 62.300 -0.034 0.000 1.160 136 V CB -1.219 30.565 31.823 -0.065 0.000 0.758 136 V HN 0.814 nan 8.190 nan 0.000 0.516 137 G N 0.063 108.861 108.800 -0.003 0.000 2.246 137 G HA2 -0.203 3.758 3.960 0.001 0.000 0.273 137 G HA3 -0.203 3.758 3.960 0.001 0.000 0.273 137 G C -0.057 174.844 174.900 0.002 0.000 1.055 137 G CA 0.469 45.573 45.100 0.006 0.000 0.851 137 G HN 0.569 nan 8.290 nan 0.000 0.500 138 V N -0.632 119.283 119.914 0.001 0.000 3.096 138 V HA 0.795 4.916 4.120 0.001 0.000 0.319 138 V C 0.919 177.025 176.094 0.019 0.000 1.103 138 V CA -1.306 60.991 62.300 -0.006 0.000 1.016 138 V CB 1.332 33.142 31.823 -0.021 0.000 1.090 138 V HN 0.478 nan 8.190 nan 0.000 0.449 139 R N 3.910 124.409 120.500 -0.002 0.000 2.594 139 R HA 0.293 4.634 4.340 0.001 0.000 0.272 139 R C -1.960 174.425 176.300 0.142 0.000 1.074 139 R CA -1.151 54.978 56.100 0.049 0.000 1.105 139 R CB 0.176 30.410 30.300 -0.111 0.000 1.008 139 R HN 0.581 nan 8.270 nan 0.000 0.472 140 P HA -0.043 nan 4.420 nan 0.000 0.249 140 P C -0.268 177.182 177.300 0.251 0.000 1.593 140 P CA 0.451 63.689 63.100 0.229 0.000 0.896 140 P CB -0.074 31.834 31.700 0.346 0.000 1.581 141 Y N -0.164 120.150 120.300 0.023 0.000 2.632 141 Y HA -0.053 4.498 4.550 0.001 0.000 0.301 141 Y C 2.413 178.330 175.900 0.029 0.000 1.172 141 Y CA -0.121 58.007 58.100 0.046 0.000 1.328 141 Y CB -0.281 38.230 38.460 0.084 0.000 1.016 141 Y HN 0.183 nan 8.280 nan 0.000 0.529 142 N N 0.578 119.355 118.700 0.129 0.000 2.415 142 N HA -0.076 4.665 4.740 0.001 0.000 0.176 142 N C 1.763 177.277 175.510 0.007 0.000 1.042 142 N CA 0.840 53.929 53.050 0.065 0.000 0.902 142 N CB 0.178 38.671 38.487 0.010 0.000 0.986 142 N HN 0.321 nan 8.380 nan 0.000 0.447 143 A N 1.483 124.222 122.820 -0.135 0.000 1.903 143 A HA 0.072 4.393 4.320 0.001 0.000 0.213 143 A C 2.144 179.647 177.584 -0.136 0.000 1.185 143 A CA 0.324 52.174 52.037 -0.313 0.000 0.628 143 A CB -0.309 18.046 19.000 -1.076 0.000 0.830 143 A HN 0.204 nan 8.150 nan 0.000 0.446 144 I N 0.515 121.023 120.570 -0.105 0.000 2.127 144 I HA -0.299 3.872 4.170 0.001 0.000 0.241 144 I C 2.983 179.155 176.117 0.092 0.000 1.075 144 I CA 1.658 62.952 61.300 -0.010 0.000 1.334 144 I CB -1.691 36.257 38.000 -0.088 0.000 1.040 144 I HN 0.361 nan 8.210 nan 0.000 0.405 145 A N 0.749 123.633 122.820 0.107 0.000 1.892 145 A HA -0.291 4.030 4.320 0.001 0.000 0.218 145 A C 2.213 179.901 177.584 0.173 0.000 1.188 145 A CA 1.698 53.821 52.037 0.143 0.000 0.631 145 A CB -1.345 17.741 19.000 0.144 0.000 0.822 145 A HN 0.402 nan 8.150 nan 0.000 0.447 146 F N 1.780 121.747 119.950 0.027 0.000 2.664 146 F HA -0.107 4.421 4.527 0.001 0.000 0.297 146 F C 2.461 178.280 175.800 0.033 0.000 1.164 146 F CA 1.047 59.058 58.000 0.019 0.000 1.472 146 F CB -0.149 38.872 39.000 0.036 0.000 1.108 146 F HN 0.350 nan 8.300 nan 0.000 0.596 147 S N -0.301 115.469 115.700 0.116 0.000 2.387 147 S HA -0.111 4.360 4.470 0.001 0.000 0.226 147 S C 2.417 176.975 174.600 -0.070 0.000 1.026 147 S CA 0.622 58.911 58.200 0.150 0.000 0.972 147 S CB -0.966 62.488 63.200 0.423 0.000 0.814 147 S HN 0.327 nan 8.310 nan 0.000 0.477 148 A N 3.418 126.209 122.820 -0.049 0.000 1.859 148 A HA -0.005 4.316 4.320 0.001 0.000 0.217 148 A C 0.206 177.501 177.584 -0.482 0.000 1.198 148 A CA 1.861 53.679 52.037 -0.365 0.000 0.629 148 A CB -1.974 16.953 19.000 -0.122 0.000 0.830 148 A HN 0.540 nan 8.150 nan 0.000 0.446 149 P HA -0.108 nan 4.420 nan 0.000 0.220 149 P C 1.329 178.338 177.300 -0.485 0.000 1.148 149 P CA 0.725 63.517 63.100 -0.513 0.000 0.803 149 P CB -0.050 31.228 31.700 -0.703 0.000 0.782 150 I N -0.045 120.201 120.570 -0.540 0.000 2.113 150 I HA -0.220 3.951 4.170 0.001 0.000 0.238 150 I C 2.274 178.251 176.117 -0.233 0.000 1.070 150 I CA 1.807 62.927 61.300 -0.301 0.000 1.332 150 I CB -1.894 36.001 38.000 -0.176 0.000 1.044 150 I HN -0.066 nan 8.210 nan 0.000 0.402 151 A N 1.000 123.562 122.820 -0.430 0.000 1.915 151 A HA -0.223 4.098 4.320 0.001 0.000 0.220 151 A C 2.564 179.945 177.584 -0.340 0.000 1.198 151 A CA 2.650 54.356 52.037 -0.553 0.000 0.647 151 A CB -1.197 17.003 19.000 -1.334 0.000 0.825 151 A HN 0.276 nan 8.150 nan 0.000 0.456 152 V N -1.378 118.351 119.914 -0.308 0.000 2.233 152 V HA -0.261 3.860 4.120 0.001 0.000 0.247 152 V C 2.265 178.351 176.094 -0.014 0.000 1.050 152 V CA 2.290 64.503 62.300 -0.145 0.000 1.010 152 V CB -1.057 30.695 31.823 -0.117 0.000 0.637 152 V HN 0.625 nan 8.190 nan 0.000 0.444 153 F N 0.791 120.674 119.950 -0.111 0.000 2.065 153 F HA -0.220 4.308 4.527 0.001 0.000 0.298 153 F C 2.245 178.081 175.800 0.061 0.000 1.112 153 F CA 2.024 60.016 58.000 -0.013 0.000 1.212 153 F CB -0.534 38.354 39.000 -0.188 0.000 0.975 153 F HN -0.042 nan 8.300 nan 0.000 0.476 154 V N 0.407 120.280 119.914 -0.068 0.000 2.255 154 V HA -0.351 3.770 4.120 0.001 0.000 0.247 154 V C 2.703 178.743 176.094 -0.089 0.000 1.051 154 V CA 2.284 64.522 62.300 -0.103 0.000 1.018 154 V CB -1.434 30.373 31.823 -0.026 0.000 0.641 154 V HN 0.597 nan 8.190 nan 0.000 0.445 155 S N -0.223 115.433 115.700 -0.073 0.000 2.368 155 S HA -0.137 4.334 4.470 0.001 0.000 0.224 155 S C 1.898 176.493 174.600 -0.008 0.000 1.029 155 S CA 1.694 59.875 58.200 -0.032 0.000 0.988 155 S CB -0.472 62.694 63.200 -0.057 0.000 0.838 155 S HN 0.319 nan 8.310 nan 0.000 0.462 156 V N 0.122 119.994 119.914 -0.071 0.000 2.379 156 V HA 0.125 4.246 4.120 0.001 0.000 0.243 156 V C 1.980 177.916 176.094 -0.262 0.000 1.035 156 V CA 1.389 63.587 62.300 -0.171 0.000 1.035 156 V CB -0.871 30.789 31.823 -0.271 0.000 0.673 156 V HN 0.498 nan 8.190 nan 0.000 0.457 157 F N -1.239 118.507 119.950 -0.340 0.000 2.776 157 F HA 0.299 4.827 4.527 0.001 0.000 0.300 157 F C 1.530 177.309 175.800 -0.035 0.000 1.116 157 F CA 0.576 58.392 58.000 -0.306 0.000 1.375 157 F CB 0.218 38.751 39.000 -0.778 0.000 1.109 157 F HN 0.039 nan 8.300 nan 0.000 0.585 158 L N -1.539 119.760 121.223 0.126 0.000 2.920 158 L HA 0.144 4.485 4.340 0.001 0.000 0.168 158 L C 2.014 179.038 176.870 0.256 0.000 1.141 158 L CA 0.080 55.095 54.840 0.292 0.000 0.859 158 L CB -0.453 41.682 42.059 0.127 0.000 1.398 158 L HN -0.175 nan 8.230 nan 0.000 0.517 159 I N -0.004 120.646 120.570 0.133 0.000 2.151 159 I HA -0.367 3.803 4.170 0.001 0.000 0.243 159 I C 2.598 178.779 176.117 0.106 0.000 1.080 159 I CA 1.956 63.315 61.300 0.097 0.000 1.339 159 I CB -0.496 37.540 38.000 0.060 0.000 1.039 159 I HN 0.294 nan 8.210 nan 0.000 0.409 160 Y N 3.397 123.714 120.300 0.028 0.000 2.006 160 Y HA -0.194 4.356 4.550 0.001 0.000 0.266 160 Y C -0.444 175.491 175.900 0.059 0.000 1.133 160 Y CA 1.905 60.024 58.100 0.032 0.000 1.098 160 Y CB -2.014 36.480 38.460 0.056 0.000 0.969 160 Y HN 0.051 nan 8.280 nan 0.000 0.482 161 P HA -0.210 nan 4.420 nan 0.000 0.220 161 P C 1.733 178.946 177.300 -0.145 0.000 1.144 161 P CA 1.752 64.740 63.100 -0.187 0.000 0.800 161 P CB -0.284 31.464 31.700 0.079 0.000 0.772 162 L N -1.104 120.091 121.223 -0.048 0.000 2.275 162 L HA -0.011 4.330 4.340 0.001 0.000 0.215 162 L C 2.579 179.396 176.870 -0.088 0.000 1.119 162 L CA 1.405 56.218 54.840 -0.044 0.000 0.790 162 L CB -0.947 41.079 42.059 -0.056 0.000 0.919 162 L HN 0.084 nan 8.230 nan 0.000 0.443 163 G N -1.788 106.944 108.800 -0.115 0.000 2.662 163 G HA2 0.001 3.962 3.960 0.001 0.000 0.212 163 G HA3 0.001 3.962 3.960 0.001 0.000 0.212 163 G C 0.989 175.807 174.900 -0.137 0.000 1.141 163 G CA -0.209 44.810 45.100 -0.136 0.000 0.797 163 G HN 0.133 nan 8.290 nan 0.000 0.531 164 Q N 0.625 120.318 119.800 -0.178 0.000 2.179 164 Q HA 0.215 4.556 4.340 0.001 0.000 0.174 164 Q C 2.113 178.119 176.000 0.009 0.000 1.044 164 Q CA 0.410 56.126 55.803 -0.145 0.000 1.105 164 Q CB 0.299 28.891 28.738 -0.242 0.000 1.213 164 Q HN 0.260 nan 8.270 nan 0.000 0.574 165 S N -0.972 114.764 115.700 0.060 0.000 2.423 165 S HA -0.034 4.437 4.470 0.001 0.000 0.231 165 S C 0.876 175.370 174.600 -0.177 0.000 1.014 165 S CA 0.735 58.961 58.200 0.043 0.000 0.965 165 S CB -0.104 63.163 63.200 0.112 0.000 0.785 165 S HN 0.625 nan 8.310 nan 0.000 0.495 166 S N -1.846 113.595 115.700 -0.431 0.000 2.660 166 S HA 0.299 4.769 4.470 0.001 0.000 0.264 166 S C -0.471 173.693 174.600 -0.727 0.000 1.131 166 S CA -0.798 56.827 58.200 -0.959 0.000 0.846 166 S CB -0.867 61.980 63.200 -0.587 0.000 1.151 166 S HN 0.270 nan 8.310 nan 0.000 0.486 167 W N 0.194 121.162 121.300 -0.554 0.000 2.387 167 W HA 0.007 4.668 4.660 0.001 0.000 0.272 167 W C 1.929 178.053 176.519 -0.659 0.000 1.224 167 W CA 0.566 57.577 57.345 -0.557 0.000 1.210 167 W CB -0.332 28.805 29.460 -0.538 0.000 1.125 167 W HN 0.700 nan 8.180 nan 0.000 0.572 168 F N -0.379 119.252 119.950 -0.531 0.000 2.236 168 F HA -0.228 4.300 4.527 0.001 0.000 0.302 168 F C 1.242 176.628 175.800 -0.689 0.000 1.073 168 F CA 1.392 58.977 58.000 -0.690 0.000 1.336 168 F CB -0.401 38.009 39.000 -0.983 0.000 1.040 168 F HN -0.205 nan 8.300 nan 0.000 0.507 169 F N 0.257 120.048 119.950 -0.265 0.000 2.641 169 F HA 0.433 4.961 4.527 0.001 0.000 0.302 169 F C 1.015 176.797 175.800 -0.030 0.000 1.098 169 F CA -0.216 57.641 58.000 -0.239 0.000 1.318 169 F CB -1.130 37.769 39.000 -0.168 0.000 1.035 169 F HN -0.037 nan 8.300 nan 0.000 0.551 170 A N 1.375 124.154 122.820 -0.069 0.000 2.279 170 A HA 0.594 4.915 4.320 0.001 0.000 0.303 170 A C -2.309 175.047 177.584 -0.380 0.000 1.108 170 A CA -1.590 50.407 52.037 -0.068 0.000 0.830 170 A CB -0.133 18.812 19.000 -0.091 0.000 1.106 170 A HN -0.077 nan 8.150 nan 0.000 0.493 171 P HA 0.124 nan 4.420 nan 0.000 0.271 171 P C -0.379 176.579 177.300 -0.570 0.000 1.226 171 P CA 0.202 62.635 63.100 -1.111 0.000 0.765 171 P CB 0.712 31.162 31.700 -2.083 0.000 0.835 172 S N 3.005 118.499 115.700 -0.344 0.000 2.565 172 S HA 0.273 4.744 4.470 0.001 0.000 0.276 172 S C 0.102 174.654 174.600 -0.080 0.000 1.326 172 S CA -0.249 57.862 58.200 -0.149 0.000 1.045 172 S CB -0.258 62.862 63.200 -0.133 0.000 0.918 172 S HN 0.248 nan 8.310 nan 0.000 0.505 173 F N 2.644 122.770 119.950 0.294 0.000 2.487 173 F HA 0.508 5.036 4.527 0.001 0.000 0.364 173 F C 1.267 177.227 175.800 0.267 0.000 1.126 173 F CA 0.333 58.474 58.000 0.236 0.000 1.135 173 F CB -0.155 38.991 39.000 0.245 0.000 1.127 173 F HN 0.686 nan 8.300 nan 0.000 0.559 174 G N 1.559 110.523 108.800 0.273 0.000 2.355 174 G HA2 0.312 4.273 3.960 0.001 0.000 0.296 174 G HA3 0.312 4.273 3.960 0.001 0.000 0.296 174 G C -0.275 174.570 174.900 -0.091 0.000 1.507 174 G CA -0.800 44.401 45.100 0.169 0.000 0.823 174 G HN 0.267 nan 8.290 nan 0.000 0.569 175 V N 1.166 120.942 119.914 -0.230 0.000 2.221 175 V HA 0.001 4.122 4.120 0.001 0.000 0.242 175 V C 3.290 178.864 176.094 -0.866 0.000 1.041 175 V CA 3.230 65.231 62.300 -0.498 0.000 0.995 175 V CB -1.154 30.371 31.823 -0.496 0.000 0.635 175 V HN 1.214 nan 8.190 nan 0.000 0.448 176 A N 0.123 122.611 122.820 -0.554 0.000 1.877 176 A HA -0.125 4.196 4.320 0.001 0.000 0.216 176 A C 2.327 179.780 177.584 -0.218 0.000 1.186 176 A CA 2.074 53.903 52.037 -0.347 0.000 0.620 176 A CB -1.017 17.983 19.000 -0.000 0.000 0.822 176 A HN 0.682 nan 8.150 nan 0.000 0.443 177 A N -0.945 121.782 122.820 -0.154 0.000 2.245 177 A HA -0.042 4.279 4.320 0.001 0.000 0.217 177 A C 1.791 179.331 177.584 -0.075 0.000 1.171 177 A CA 1.485 53.481 52.037 -0.069 0.000 0.688 177 A CB -0.431 18.533 19.000 -0.060 0.000 0.781 177 A HN 0.451 nan 8.150 nan 0.000 0.479 178 I N -2.198 118.261 120.570 -0.185 0.000 3.339 178 I HA 0.030 4.201 4.170 0.001 0.000 0.285 178 I C 1.527 177.708 176.117 0.108 0.000 1.201 178 I CA 0.557 61.794 61.300 -0.104 0.000 1.434 178 I CB -0.783 37.100 38.000 -0.196 0.000 1.152 178 I HN 0.272 nan 8.210 nan 0.000 0.443 179 F N 1.896 121.908 119.950 0.102 0.000 2.171 179 F HA -0.154 4.373 4.527 0.001 0.000 0.300 179 F C 2.664 178.555 175.800 0.150 0.000 1.090 179 F CA 1.188 59.255 58.000 0.113 0.000 1.293 179 F CB -1.088 37.964 39.000 0.087 0.000 1.013 179 F HN 0.180 nan 8.300 nan 0.000 0.486 180 R N -0.462 120.239 120.500 0.335 0.000 2.148 180 R HA -0.166 4.175 4.340 0.001 0.000 0.223 180 R C 2.043 178.547 176.300 0.339 0.000 1.088 180 R CA 1.152 57.436 56.100 0.307 0.000 0.985 180 R CB -1.205 29.249 30.300 0.257 0.000 0.880 180 R HN 0.208 nan 8.270 nan 0.000 0.451 181 F N 1.427 121.450 119.950 0.121 0.000 2.186 181 F HA 0.019 4.547 4.527 0.001 0.000 0.299 181 F C 1.655 177.544 175.800 0.148 0.000 1.090 181 F CA 1.218 59.246 58.000 0.047 0.000 1.307 181 F CB -0.016 38.876 39.000 -0.180 0.000 1.019 181 F HN -0.043 nan 8.300 nan 0.000 0.489 182 L N -0.472 120.890 121.223 0.231 0.000 1.988 182 L HA -0.232 4.109 4.340 0.001 0.000 0.207 182 L C 2.463 179.480 176.870 0.245 0.000 1.071 182 L CA 1.352 56.307 54.840 0.192 0.000 0.744 182 L CB -1.092 41.108 42.059 0.235 0.000 0.893 182 L HN 0.109 nan 8.230 nan 0.000 0.433 183 L N -1.068 120.307 121.223 0.254 0.000 2.081 183 L HA -0.273 4.068 4.340 0.001 0.000 0.212 183 L C 2.565 179.605 176.870 0.284 0.000 1.080 183 L CA 1.432 56.409 54.840 0.229 0.000 0.754 183 L CB -0.634 41.551 42.059 0.211 0.000 0.893 183 L HN 0.155 nan 8.230 nan 0.000 0.433 184 F N 0.118 120.198 119.950 0.216 0.000 2.075 184 F HA -0.273 4.255 4.527 0.001 0.000 0.297 184 F C 2.264 178.248 175.800 0.306 0.000 1.113 184 F CA 1.522 59.686 58.000 0.272 0.000 1.218 184 F CB -0.255 38.832 39.000 0.145 0.000 0.984 184 F HN -0.139 nan 8.300 nan 0.000 0.472 185 F N 0.757 120.888 119.950 0.302 0.000 2.202 185 F HA -0.233 4.294 4.527 0.001 0.000 0.301 185 F C 2.473 178.431 175.800 0.263 0.000 1.082 185 F CA 1.675 59.836 58.000 0.269 0.000 1.313 185 F CB -1.040 37.920 39.000 -0.066 0.000 1.024 185 F HN 0.146 nan 8.300 nan 0.000 0.495 186 Q N 0.422 120.421 119.800 0.332 0.000 1.946 186 Q HA -0.015 4.325 4.340 0.001 0.000 0.199 186 Q C 2.585 178.652 176.000 0.111 0.000 0.979 186 Q CA 2.143 58.066 55.803 0.199 0.000 0.834 186 Q CB -1.383 27.429 28.738 0.123 0.000 0.899 186 Q HN 0.282 nan 8.270 nan 0.000 0.431 187 G N -0.651 108.168 108.800 0.030 0.000 2.513 187 G HA2 -0.276 3.685 3.960 0.001 0.000 0.219 187 G HA3 -0.276 3.685 3.960 0.001 0.000 0.219 187 G C 1.211 175.914 174.900 -0.327 0.000 1.160 187 G CA 1.288 46.295 45.100 -0.155 0.000 0.767 187 G HN 0.406 nan 8.290 nan 0.000 0.571 188 F N -0.983 118.729 119.950 -0.396 0.000 2.317 188 F HA 0.244 4.772 4.527 0.001 0.000 0.290 188 F C 2.584 178.131 175.800 -0.421 0.000 1.075 188 F CA 0.858 58.523 58.000 -0.557 0.000 1.380 188 F CB 0.131 38.508 39.000 -1.038 0.000 1.093 188 F HN 0.131 nan 8.300 nan 0.000 0.524 189 H N -1.215 117.886 119.070 0.052 0.000 2.622 189 H HA 0.115 4.672 4.556 0.001 0.000 0.269 189 H C 0.345 175.843 175.328 0.284 0.000 0.977 189 H CA 0.363 56.461 56.048 0.084 0.000 1.179 189 H CB -0.107 29.553 29.762 -0.169 0.000 1.458 189 H HN 0.055 nan 8.280 nan 0.000 0.531 190 N N 0.694 119.608 118.700 0.357 0.000 2.714 190 N HA -0.230 4.511 4.740 0.001 0.000 0.252 190 N C 0.859 176.521 175.510 0.253 0.000 1.014 190 N CA 0.457 53.622 53.050 0.192 0.000 0.735 190 N CB -1.677 36.756 38.487 -0.091 0.000 0.924 190 N HN 0.653 nan 8.380 nan 0.000 0.540 191 W N -0.057 121.298 121.300 0.092 0.000 2.342 191 W HA -0.260 4.401 4.660 0.001 0.000 0.297 191 W C 1.928 178.406 176.519 -0.068 0.000 1.213 191 W CA 1.696 59.072 57.345 0.051 0.000 1.251 191 W CB -0.355 29.183 29.460 0.129 0.000 1.136 191 W HN 0.487 nan 8.180 nan 0.000 0.526 192 T N -0.343 114.100 114.554 -0.186 0.000 2.897 192 T HA -0.266 4.085 4.350 0.001 0.000 0.271 192 T C 1.523 176.132 174.700 -0.151 0.000 1.084 192 T CA 1.305 63.221 62.100 -0.306 0.000 1.123 192 T CB -0.716 68.068 68.868 -0.141 0.000 0.865 192 T HN 0.153 nan 8.240 nan 0.000 0.496 193 L N 1.171 122.356 121.223 -0.064 0.000 2.612 193 L HA 0.407 4.748 4.340 0.001 0.000 0.230 193 L C 0.396 177.249 176.870 -0.028 0.000 1.140 193 L CA -0.030 54.796 54.840 -0.023 0.000 0.896 193 L CB -0.492 41.557 42.059 -0.016 0.000 1.065 193 L HN 0.185 nan 8.230 nan 0.000 0.447 194 N N 0.458 119.132 118.700 -0.043 0.000 2.444 194 N HA 0.147 4.888 4.740 0.001 0.000 0.271 194 N C -1.736 173.752 175.510 -0.038 0.000 1.069 194 N CA -1.589 51.482 53.050 0.036 0.000 0.965 194 N CB 1.586 40.199 38.487 0.209 0.000 1.092 194 N HN 0.008 nan 8.380 nan 0.000 0.476 195 P HA -0.173 nan 4.420 nan 0.000 0.216 195 P C 1.134 178.253 177.300 -0.302 0.000 1.154 195 P CA 1.538 64.501 63.100 -0.227 0.000 0.865 195 P CB 0.007 31.492 31.700 -0.358 0.000 0.789 196 F N -0.922 119.058 119.950 0.050 0.000 2.206 196 F HA -0.113 4.415 4.527 0.001 0.000 0.298 196 F C 2.977 178.751 175.800 -0.043 0.000 1.090 196 F CA 1.168 59.209 58.000 0.067 0.000 1.323 196 F CB -1.398 37.724 39.000 0.205 0.000 1.028 196 F HN 0.072 nan 8.300 nan 0.000 0.492 197 H N 0.495 119.422 119.070 -0.237 0.000 2.389 197 H HA -0.134 4.423 4.556 0.001 0.000 0.299 197 H C 2.094 177.236 175.328 -0.310 0.000 1.081 197 H CA 1.779 57.482 56.048 -0.575 0.000 1.345 197 H CB -0.113 28.704 29.762 -1.575 0.000 1.393 197 H HN 0.252 nan 8.280 nan 0.000 0.520 198 M N -0.073 119.398 119.600 -0.215 0.000 2.065 198 M HA -0.222 4.259 4.480 0.001 0.000 0.259 198 M C 2.782 178.970 176.300 -0.186 0.000 1.069 198 M CA 1.780 56.973 55.300 -0.178 0.000 1.110 198 M CB -0.296 32.238 32.600 -0.109 0.000 1.328 198 M HN 0.229 nan 8.290 nan 0.000 0.405 199 M N 0.102 119.618 119.600 -0.140 0.000 2.082 199 M HA -0.164 4.316 4.480 0.001 0.000 0.258 199 M C 2.374 178.601 176.300 -0.122 0.000 1.069 199 M CA 1.891 57.131 55.300 -0.100 0.000 1.102 199 M CB -1.331 31.240 32.600 -0.049 0.000 1.336 199 M HN 0.542 nan 8.290 nan 0.000 0.404 200 G N 0.640 109.352 108.800 -0.147 0.000 2.672 200 G HA2 -0.293 3.667 3.960 0.001 0.000 0.218 200 G HA3 -0.293 3.667 3.960 0.001 0.000 0.218 200 G C 1.495 176.260 174.900 -0.225 0.000 1.238 200 G CA 1.762 46.755 45.100 -0.179 0.000 0.791 200 G HN 0.438 nan 8.290 nan 0.000 0.606 201 V N 0.937 120.645 119.914 -0.343 0.000 2.392 201 V HA -0.032 4.088 4.120 0.001 0.000 0.249 201 V C 2.986 178.993 176.094 -0.146 0.000 1.059 201 V CA 2.630 64.786 62.300 -0.240 0.000 1.051 201 V CB -0.978 30.695 31.823 -0.249 0.000 0.658 201 V HN 0.567 nan 8.190 nan 0.000 0.455 202 A N 0.493 123.233 122.820 -0.133 0.000 1.940 202 A HA -0.026 4.295 4.320 0.001 0.000 0.219 202 A C 2.377 179.907 177.584 -0.090 0.000 1.176 202 A CA 2.170 54.153 52.037 -0.089 0.000 0.631 202 A CB -1.492 17.464 19.000 -0.074 0.000 0.814 202 A HN 0.797 nan 8.150 nan 0.000 0.446 203 G N -0.983 107.749 108.800 -0.113 0.000 2.395 203 G HA2 0.006 3.967 3.960 0.001 0.000 0.214 203 G HA3 0.006 3.967 3.960 0.001 0.000 0.214 203 G C 1.492 176.324 174.900 -0.113 0.000 1.177 203 G CA 1.051 46.074 45.100 -0.128 0.000 0.794 203 G HN 0.297 nan 8.290 nan 0.000 0.532 204 V N 0.520 120.373 119.914 -0.103 0.000 2.307 204 V HA -0.065 4.056 4.120 0.001 0.000 0.245 204 V C 2.740 178.795 176.094 -0.064 0.000 1.045 204 V CA 1.157 63.409 62.300 -0.080 0.000 1.024 204 V CB -0.358 31.421 31.823 -0.074 0.000 0.651 204 V HN 0.233 nan 8.190 nan 0.000 0.449 205 L N 1.121 122.305 121.223 -0.066 0.000 2.027 205 L HA 0.001 4.342 4.340 0.001 0.000 0.206 205 L C 2.466 179.309 176.870 -0.045 0.000 1.074 205 L CA 2.357 57.168 54.840 -0.049 0.000 0.745 205 L CB -1.477 40.552 42.059 -0.049 0.000 0.898 205 L HN 0.330 nan 8.230 nan 0.000 0.433 206 G N -1.666 107.103 108.800 -0.052 0.000 2.443 206 G HA2 -0.150 3.811 3.960 0.001 0.000 0.219 206 G HA3 -0.150 3.811 3.960 0.001 0.000 0.219 206 G C 1.516 176.388 174.900 -0.047 0.000 1.131 206 G CA 0.621 45.696 45.100 -0.041 0.000 0.775 206 G HN 0.550 nan 8.290 nan 0.000 0.547 207 G N 0.773 109.533 108.800 -0.067 0.000 2.408 207 G HA2 0.168 4.129 3.960 0.001 0.000 0.215 207 G HA3 0.168 4.129 3.960 0.001 0.000 0.215 207 G C 1.844 176.716 174.900 -0.046 0.000 1.156 207 G CA 1.109 46.166 45.100 -0.072 0.000 0.793 207 G HN 0.550 nan 8.290 nan 0.000 0.535 208 A N -0.007 122.790 122.820 -0.038 0.000 2.209 208 A HA 0.351 4.671 4.320 0.001 0.000 0.212 208 A C 2.128 179.700 177.584 -0.021 0.000 1.158 208 A CA 0.889 52.912 52.037 -0.024 0.000 0.742 208 A CB -0.155 18.833 19.000 -0.019 0.000 0.790 208 A HN 0.426 nan 8.150 nan 0.000 0.472 209 L N -1.149 120.057 121.223 -0.029 0.000 2.130 209 L HA 0.092 4.433 4.340 0.001 0.000 0.200 209 L C 2.203 179.050 176.870 -0.038 0.000 1.075 209 L CA 0.813 55.631 54.840 -0.037 0.000 0.768 209 L CB -0.260 41.770 42.059 -0.048 0.000 0.933 209 L HN 0.326 nan 8.230 nan 0.000 0.451 210 L N -0.171 121.036 121.223 -0.026 0.000 2.013 210 L HA -0.342 3.999 4.340 0.001 0.000 0.212 210 L C 2.909 179.777 176.870 -0.002 0.000 1.073 210 L CA 1.603 56.435 54.840 -0.014 0.000 0.753 210 L CB -0.943 41.122 42.059 0.011 0.000 0.890 210 L HN 0.571 nan 8.230 nan 0.000 0.432 211 C N 0.067 119.364 119.300 -0.005 0.000 2.359 211 C HA -0.291 4.169 4.460 0.001 0.000 0.279 211 C C 3.157 178.160 174.990 0.021 0.000 1.191 211 C CA 1.296 60.323 59.018 0.014 0.000 1.764 211 C CB -0.878 26.864 27.740 0.003 0.000 2.026 211 C HN 0.621 nan 8.230 nan 0.000 0.442 212 A N -0.190 122.634 122.820 0.006 0.000 1.873 212 A HA -0.207 4.114 4.320 0.001 0.000 0.218 212 A C 2.236 179.828 177.584 0.013 0.000 1.193 212 A CA 2.159 54.200 52.037 0.007 0.000 0.629 212 A CB -0.978 18.026 19.000 0.005 0.000 0.826 212 A HN 0.760 nan 8.150 nan 0.000 0.447 213 I N -1.591 118.977 120.570 -0.002 0.000 2.208 213 I HA -0.299 3.872 4.170 0.001 0.000 0.245 213 I C 2.479 178.621 176.117 0.041 0.000 1.097 213 I CA 2.396 63.692 61.300 -0.007 0.000 1.363 213 I CB -0.225 37.683 38.000 -0.154 0.000 1.051 213 I HN 0.621 nan 8.210 nan 0.000 0.413 214 H N 0.515 119.533 119.070 -0.086 0.000 2.357 214 H HA -0.062 4.495 4.556 0.001 0.000 0.301 214 H C 2.026 177.293 175.328 -0.101 0.000 1.082 214 H CA 1.762 57.744 56.048 -0.109 0.000 1.342 214 H CB -0.714 28.948 29.762 -0.167 0.000 1.389 214 H HN 0.353 nan 8.280 nan 0.000 0.511 215 G N 0.093 108.811 108.800 -0.137 0.000 2.459 215 G HA2 -0.295 3.666 3.960 0.001 0.000 0.217 215 G HA3 -0.295 3.666 3.960 0.001 0.000 0.217 215 G C 1.948 176.743 174.900 -0.175 0.000 1.183 215 G CA 1.340 46.323 45.100 -0.194 0.000 0.776 215 G HN 0.616 nan 8.290 nan 0.000 0.552 216 A N 0.069 122.847 122.820 -0.069 0.000 1.902 216 A HA -0.009 4.312 4.320 0.001 0.000 0.217 216 A C 2.524 180.076 177.584 -0.052 0.000 1.181 216 A CA 2.461 54.477 52.037 -0.036 0.000 0.623 216 A CB -0.994 18.032 19.000 0.044 0.000 0.818 216 A HN 0.309 nan 8.150 nan 0.000 0.443 217 T N -0.443 114.121 114.554 0.016 0.000 2.759 217 T HA -0.127 4.224 4.350 0.001 0.000 0.269 217 T C 1.834 176.407 174.700 -0.211 0.000 1.042 217 T CA 1.590 63.725 62.100 0.059 0.000 1.140 217 T CB -0.354 68.694 68.868 0.300 0.000 0.864 217 T HN 0.162 nan 8.240 nan 0.000 0.455 218 V N 1.327 120.988 119.914 -0.422 0.000 2.283 218 V HA -0.077 4.044 4.120 0.001 0.000 0.243 218 V C 2.636 178.523 176.094 -0.344 0.000 1.039 218 V CA 1.407 63.333 62.300 -0.623 0.000 1.016 218 V CB -0.396 30.948 31.823 -0.799 0.000 0.650 218 V HN 0.359 nan 8.190 nan 0.000 0.449 219 E N 0.567 120.612 120.200 -0.260 0.000 2.209 219 E HA -0.142 4.209 4.350 0.001 0.000 0.196 219 E C 1.361 177.851 176.600 -0.184 0.000 0.993 219 E CA 0.869 57.146 56.400 -0.204 0.000 0.819 219 E CB -0.311 29.293 29.700 -0.160 0.000 0.745 219 E HN 0.608 nan 8.360 nan 0.000 0.477 220 N N -0.357 118.232 118.700 -0.186 0.000 2.238 220 N HA 0.005 4.746 4.740 0.001 0.000 0.222 220 N C 0.362 175.737 175.510 -0.225 0.000 1.133 220 N CA 0.167 53.101 53.050 -0.193 0.000 0.854 220 N CB 1.150 39.515 38.487 -0.204 0.000 1.041 220 N HN -0.075 nan 8.380 nan 0.000 0.510 221 T N 0.346 114.777 114.554 -0.206 0.000 3.275 221 T HA 0.342 4.693 4.350 0.001 0.000 0.298 221 T C 0.201 174.784 174.700 -0.195 0.000 0.988 221 T CA -0.182 61.799 62.100 -0.197 0.000 0.936 221 T CB 0.124 68.901 68.868 -0.152 0.000 1.159 221 T HN 0.013 nan 8.240 nan 0.000 0.519 222 L N 1.685 122.812 121.223 -0.160 0.000 2.417 222 L HA 0.478 4.818 4.340 0.001 0.000 0.268 222 L C 0.036 176.844 176.870 -0.102 0.000 1.158 222 L CA -0.633 54.136 54.840 -0.118 0.000 0.819 222 L CB 0.483 42.505 42.059 -0.062 0.000 1.112 222 L HN 0.141 nan 8.230 nan 0.000 0.458 223 F N 0.435 120.413 119.950 0.046 0.000 2.378 223 F HA 0.228 4.756 4.527 0.001 0.000 0.319 223 F C 0.603 176.412 175.800 0.015 0.000 1.155 223 F CA -0.371 57.645 58.000 0.026 0.000 1.157 223 F CB 0.589 39.608 39.000 0.030 0.000 1.252 223 F HN 0.390 nan 8.300 nan 0.000 0.550 224 Q N 1.128 121.064 119.800 0.226 0.000 2.322 224 Q HA 0.247 4.587 4.340 0.001 0.000 0.256 224 Q C -1.181 174.874 176.000 0.091 0.000 0.960 224 Q CA -0.316 55.555 55.803 0.113 0.000 0.934 224 Q CB 0.636 29.416 28.738 0.070 0.000 1.200 224 Q HN 0.586 nan 8.270 nan 0.000 0.435 225 D N 3.185 123.634 120.400 0.082 0.000 2.535 225 D HA 0.306 4.947 4.640 0.001 0.000 0.229 225 D C -0.379 175.946 176.300 0.042 0.000 1.238 225 D CA 0.179 54.213 54.000 0.057 0.000 0.824 225 D CB 1.268 42.116 40.800 0.080 0.000 1.045 225 D HN 0.596 nan 8.370 nan 0.000 0.500 226 G N -0.554 108.269 108.800 0.039 0.000 2.682 226 G HA2 0.331 4.292 3.960 0.001 0.000 0.290 226 G HA3 0.331 4.292 3.960 0.001 0.000 0.290 226 G C -0.139 174.776 174.900 0.025 0.000 1.425 226 G CA -0.369 44.750 45.100 0.032 0.000 0.807 226 G HN -0.204 nan 8.290 nan 0.000 0.482 227 E N -0.513 119.701 120.200 0.022 0.000 2.498 227 E HA 0.192 4.543 4.350 0.001 0.000 0.203 227 E C 1.306 177.917 176.600 0.019 0.000 1.013 227 E CA 0.101 56.511 56.400 0.018 0.000 0.927 227 E CB 1.077 30.786 29.700 0.015 0.000 1.012 227 E HN 0.541 nan 8.360 nan 0.000 0.482 228 G N -0.142 108.673 108.800 0.024 0.000 2.547 228 G HA2 0.395 4.355 3.960 0.001 0.000 0.291 228 G HA3 0.395 4.355 3.960 0.001 0.000 0.291 228 G C 0.770 175.682 174.900 0.021 0.000 1.211 228 G CA 0.213 45.330 45.100 0.027 0.000 0.950 228 G HN 0.106 nan 8.290 nan 0.000 0.504 229 A N -0.388 122.446 122.820 0.023 0.000 1.887 229 A HA 0.281 4.602 4.320 0.001 0.000 0.212 229 A C 1.685 179.279 177.584 0.015 0.000 1.198 229 A CA 0.818 52.864 52.037 0.014 0.000 0.628 229 A CB -0.294 18.717 19.000 0.019 0.000 0.847 229 A HN 0.533 nan 8.150 nan 0.000 0.449 230 S N 1.761 117.491 115.700 0.050 0.000 3.024 230 S HA 0.190 4.661 4.470 0.001 0.000 0.316 230 S C 1.262 175.900 174.600 0.063 0.000 1.197 230 S CA 0.505 58.764 58.200 0.098 0.000 1.097 230 S CB -0.037 63.258 63.200 0.157 0.000 1.471 230 S HN 0.664 nan 8.310 nan 0.000 0.543 231 T N -0.242 114.272 114.554 -0.067 0.000 3.155 231 T HA -0.008 4.343 4.350 0.001 0.000 0.264 231 T C 1.182 175.813 174.700 -0.115 0.000 1.160 231 T CA 0.524 62.561 62.100 -0.104 0.000 1.075 231 T CB -0.555 68.212 68.868 -0.167 0.000 0.921 231 T HN 0.427 nan 8.240 nan 0.000 0.533 232 F N 2.085 122.065 119.950 0.049 0.000 2.102 232 F HA 0.124 4.652 4.527 0.001 0.000 0.298 232 F C 2.766 178.627 175.800 0.101 0.000 1.105 232 F CA 1.012 59.048 58.000 0.060 0.000 1.239 232 F CB -0.342 38.680 39.000 0.037 0.000 0.991 232 F HN 0.108 nan 8.300 nan 0.000 0.474 233 R N 0.155 120.809 120.500 0.257 0.000 2.127 233 R HA -0.077 4.263 4.340 0.001 0.000 0.238 233 R C 1.951 178.347 176.300 0.159 0.000 1.134 233 R CA 0.986 57.196 56.100 0.183 0.000 0.975 233 R CB -0.840 29.536 30.300 0.127 0.000 0.865 233 R HN 0.216 nan 8.270 nan 0.000 0.447 234 A N 1.085 123.989 122.820 0.139 0.000 2.207 234 A HA -0.088 4.233 4.320 0.001 0.000 0.205 234 A C 0.026 177.720 177.584 0.183 0.000 1.310 234 A CA 0.310 52.419 52.037 0.120 0.000 0.926 234 A CB -0.709 18.345 19.000 0.090 0.000 0.778 234 A HN 0.216 nan 8.150 nan 0.000 0.497 235 F N 1.731 121.716 119.950 0.059 0.000 2.436 235 F HA 0.375 4.903 4.527 0.001 0.000 0.340 235 F C -0.113 175.719 175.800 0.053 0.000 1.113 235 F CA -2.239 55.798 58.000 0.062 0.000 1.022 235 F CB 1.067 40.115 39.000 0.080 0.000 1.128 235 F HN 0.288 nan 8.300 nan 0.000 0.466 236 N N 8.030 126.064 118.700 -1.111 0.000 2.448 236 N HA 0.127 4.868 4.740 0.001 0.000 0.250 236 N C -2.151 172.622 175.510 -1.229 0.000 1.136 236 N CA -1.483 51.035 53.050 -0.886 0.000 0.953 236 N CB 0.589 38.779 38.487 -0.495 0.000 1.251 236 N HN 0.453 nan 8.380 nan 0.000 0.502 237 P HA -0.108 nan 4.420 nan 0.000 0.221 237 P C -0.147 177.064 177.300 -0.150 0.000 1.145 237 P CA 0.987 63.953 63.100 -0.224 0.000 0.795 237 P CB 0.098 31.774 31.700 -0.039 0.000 0.775 238 T N 1.913 116.345 114.554 -0.203 0.000 3.281 238 T HA 0.166 4.517 4.350 0.001 0.000 0.359 238 T C 0.627 175.256 174.700 -0.119 0.000 1.459 238 T CA -0.364 61.667 62.100 -0.114 0.000 1.114 238 T CB 0.243 69.058 68.868 -0.089 0.000 1.162 238 T HN 0.149 nan 8.240 nan 0.000 0.665 239 Q N 1.694 121.453 119.800 -0.068 0.000 2.289 239 Q HA -0.219 4.122 4.340 0.001 0.000 0.476 239 Q C 1.138 177.109 176.000 -0.050 0.000 0.725 239 Q CA 1.793 57.580 55.803 -0.026 0.000 0.857 239 Q CB -0.385 28.353 28.738 0.000 0.000 3.451 239 Q HN 1.005 nan 8.270 nan 0.000 0.955 240 A N -1.498 121.308 122.820 -0.022 0.000 5.236 240 A HA -0.170 4.151 4.320 0.001 0.000 0.232 240 A C -0.982 176.598 177.584 -0.006 0.000 2.420 240 A CA 0.770 52.792 52.037 -0.026 0.000 0.708 240 A CB -1.588 17.383 19.000 -0.049 0.000 0.878 240 A HN 0.642 nan 8.150 nan 0.000 0.311 241 E N 2.277 122.471 120.200 -0.010 0.000 2.422 241 E HA 0.424 4.775 4.350 0.001 0.000 0.260 241 E C 0.491 177.130 176.600 0.065 0.000 1.108 241 E CA 0.295 56.700 56.400 0.009 0.000 0.943 241 E CB 0.139 29.819 29.700 -0.033 0.000 0.961 241 E HN 0.762 nan 8.360 nan 0.000 0.443 242 E N 0.412 120.657 120.200 0.075 0.000 2.376 242 E HA -0.028 4.323 4.350 0.001 0.000 0.266 242 E C 0.153 176.862 176.600 0.182 0.000 1.009 242 E CA 0.001 56.425 56.400 0.040 0.000 0.902 242 E CB 0.922 30.574 29.700 -0.079 0.000 0.972 242 E HN 0.492 nan 8.360 nan 0.000 0.439 243 T N 2.339 116.995 114.554 0.171 0.000 3.085 243 T HA -0.025 4.326 4.350 0.001 0.000 0.263 243 T C -0.479 174.366 174.700 0.242 0.000 1.127 243 T CA 0.528 62.816 62.100 0.314 0.000 1.103 243 T CB -0.329 68.784 68.868 0.409 0.000 0.921 243 T HN 0.542 nan 8.240 nan 0.000 0.510 244 Y N -0.945 119.353 120.300 -0.003 0.000 2.553 244 Y HA 0.691 5.242 4.550 0.001 0.000 0.347 244 Y C -0.148 175.449 175.900 -0.506 0.000 1.019 244 Y CA -1.844 56.063 58.100 -0.322 0.000 1.032 244 Y CB 1.008 39.360 38.460 -0.180 0.000 1.284 244 Y HN -0.228 nan 8.280 nan 0.000 0.466 245 S N 3.942 119.234 115.700 -0.680 0.000 2.686 245 S HA 0.046 4.517 4.470 0.001 0.000 0.324 245 S C 1.095 175.697 174.600 0.004 0.000 1.172 245 S CA -0.416 57.494 58.200 -0.483 0.000 1.127 245 S CB -0.429 62.493 63.200 -0.464 0.000 1.338 245 S HN 0.853 nan 8.310 nan 0.000 0.547 246 M N 6.079 125.691 119.600 0.020 0.000 2.202 246 M HA -0.043 4.438 4.480 0.001 0.000 0.262 246 M C 1.376 177.786 176.300 0.184 0.000 1.063 246 M CA 1.879 57.296 55.300 0.194 0.000 1.097 246 M CB -0.416 32.245 32.600 0.101 0.000 1.382 246 M HN 0.527 nan 8.290 nan 0.000 0.413 247 V N -0.892 119.099 119.914 0.129 0.000 2.453 247 V HA -0.194 3.927 4.120 0.001 0.000 0.247 247 V C 2.200 178.368 176.094 0.123 0.000 1.048 247 V CA 2.104 64.482 62.300 0.130 0.000 1.049 247 V CB -1.395 30.500 31.823 0.120 0.000 0.672 247 V HN 0.521 nan 8.190 nan 0.000 0.457 248 T N 0.336 114.945 114.554 0.091 0.000 2.812 248 T HA -0.026 4.325 4.350 0.001 0.000 0.264 248 T C 2.139 176.901 174.700 0.103 0.000 1.042 248 T CA 1.415 63.553 62.100 0.064 0.000 1.140 248 T CB -0.317 68.543 68.868 -0.013 0.000 0.870 248 T HN 0.541 nan 8.240 nan 0.000 0.445 249 A N 2.698 125.606 122.820 0.145 0.000 1.873 249 A HA -0.231 4.089 4.320 0.001 0.000 0.218 249 A C 2.240 180.032 177.584 0.346 0.000 1.193 249 A CA 2.007 54.192 52.037 0.248 0.000 0.629 249 A CB -1.019 18.181 19.000 0.333 0.000 0.826 249 A HN 0.545 nan 8.150 nan 0.000 0.447 250 N N -0.073 118.811 118.700 0.307 0.000 2.037 250 N HA -0.253 4.488 4.740 0.001 0.000 0.196 250 N C 2.012 177.664 175.510 0.235 0.000 1.034 250 N CA 2.087 55.310 53.050 0.288 0.000 0.861 250 N CB -0.414 38.205 38.487 0.220 0.000 1.039 250 N HN 0.589 nan 8.380 nan 0.000 0.427 251 R N -0.859 119.748 120.500 0.178 0.000 2.096 251 R HA -0.137 4.203 4.340 0.001 0.000 0.235 251 R C 2.252 178.633 176.300 0.136 0.000 1.127 251 R CA 0.956 57.136 56.100 0.135 0.000 0.968 251 R CB -0.456 29.907 30.300 0.104 0.000 0.861 251 R HN 0.247 nan 8.270 nan 0.000 0.440 252 F N 0.237 120.150 119.950 -0.062 0.000 1.997 252 F HA -0.243 4.285 4.527 0.001 0.000 0.296 252 F C 1.613 177.298 175.800 -0.193 0.000 1.160 252 F CA 1.827 59.689 58.000 -0.230 0.000 1.176 252 F CB -1.084 37.634 39.000 -0.471 0.000 0.964 252 F HN 0.029 nan 8.300 nan 0.000 0.484 253 W N 0.434 121.710 121.300 -0.040 0.000 2.325 253 W HA -0.202 4.459 4.660 0.001 0.000 0.299 253 W C 2.697 179.187 176.519 -0.048 0.000 1.215 253 W CA 1.274 58.536 57.345 -0.139 0.000 1.244 253 W CB -1.076 28.395 29.460 0.018 0.000 1.140 253 W HN -0.054 nan 8.180 nan 0.000 0.523 254 S N -0.230 115.589 115.700 0.199 0.000 2.469 254 S HA -0.202 4.269 4.470 0.001 0.000 0.238 254 S C 1.501 176.128 174.600 0.046 0.000 0.998 254 S CA 1.281 59.554 58.200 0.121 0.000 0.957 254 S CB -0.260 63.004 63.200 0.106 0.000 0.764 254 S HN 0.456 nan 8.310 nan 0.000 0.514 255 Q N -0.962 118.830 119.800 -0.013 0.000 2.378 255 Q HA 0.312 4.653 4.340 0.001 0.000 0.229 255 Q C 1.760 177.707 176.000 -0.089 0.000 0.882 255 Q CA 0.147 55.922 55.803 -0.046 0.000 0.936 255 Q CB 0.204 28.918 28.738 -0.040 0.000 1.092 255 Q HN 0.517 nan 8.270 nan 0.000 0.535 256 I N -1.367 119.103 120.570 -0.167 0.000 3.081 256 I HA 0.049 4.220 4.170 0.001 0.000 0.274 256 I C 1.093 177.263 176.117 0.087 0.000 1.178 256 I CA 0.828 62.037 61.300 -0.152 0.000 1.460 256 I CB 0.389 38.087 38.000 -0.504 0.000 1.137 256 I HN 0.032 nan 8.210 nan 0.000 0.443 257 F N 0.589 120.538 119.950 -0.000 0.000 2.712 257 F HA 0.446 4.974 4.527 0.001 0.000 0.297 257 F C 1.782 177.583 175.800 0.002 0.000 1.114 257 F CA 0.626 58.652 58.000 0.043 0.000 1.305 257 F CB 0.711 39.784 39.000 0.122 0.000 1.086 257 F HN 0.172 nan 8.300 nan 0.000 0.599 258 G N 1.260 110.078 108.800 0.030 0.000 2.258 258 G HA2 -0.236 3.725 3.960 0.001 0.000 0.233 258 G HA3 -0.236 3.725 3.960 0.001 0.000 0.233 258 G C -0.078 174.814 174.900 -0.014 0.000 1.006 258 G CA 0.264 45.329 45.100 -0.058 0.000 0.620 258 G HN 0.222 nan 8.290 nan 0.000 0.511 259 I N 1.327 121.938 120.570 0.069 0.000 2.689 259 I HA 0.882 5.053 4.170 0.001 0.000 0.299 259 I C 0.024 176.231 176.117 0.149 0.000 1.059 259 I CA -0.482 60.862 61.300 0.074 0.000 1.055 259 I CB 2.079 40.094 38.000 0.026 0.000 1.243 259 I HN 1.094 nan 8.210 nan 0.000 0.425 260 A N 4.357 127.205 122.820 0.047 0.000 2.577 260 A HA 0.654 4.975 4.320 0.001 0.000 0.297 260 A C -1.055 176.545 177.584 0.028 0.000 1.060 260 A CA -0.560 51.520 52.037 0.071 0.000 0.697 260 A CB 0.313 19.483 19.000 0.284 0.000 1.281 260 A HN 0.353 nan 8.150 nan 0.000 0.402 261 F N 1.413 121.413 119.950 0.083 0.000 2.579 261 F HA 0.363 4.891 4.527 0.001 0.000 0.311 261 F C 1.727 177.615 175.800 0.146 0.000 1.272 261 F CA 1.680 59.741 58.000 0.101 0.000 1.335 261 F CB 0.668 39.705 39.000 0.061 0.000 1.191 261 F HN 0.980 nan 8.300 nan 0.000 0.575 262 S N 0.279 116.231 115.700 0.420 0.000 4.066 262 S HA 0.105 4.576 4.470 0.001 0.000 0.088 262 S C -0.928 173.820 174.600 0.247 0.000 0.858 262 S CA -0.705 57.661 58.200 0.276 0.000 0.838 262 S CB -0.974 62.345 63.200 0.198 0.000 0.964 262 S HN 0.801 nan 8.310 nan 0.000 0.735 263 N N 1.380 120.249 118.700 0.281 0.000 3.409 263 N HA 0.113 4.854 4.740 0.001 0.000 0.169 263 N C 0.496 176.149 175.510 0.238 0.000 1.443 263 N CA -0.163 53.036 53.050 0.249 0.000 0.933 263 N CB 0.515 39.168 38.487 0.277 0.000 1.669 263 N HN 0.361 nan 8.380 nan 0.000 0.640 264 K N 0.247 120.766 120.400 0.199 0.000 2.227 264 K HA -0.211 4.110 4.320 0.001 0.000 0.208 264 K C 1.539 178.304 176.600 0.275 0.000 1.045 264 K CA 1.463 57.892 56.287 0.236 0.000 0.931 264 K CB 0.156 32.810 32.500 0.257 0.000 0.721 264 K HN 0.394 nan 8.250 nan 0.000 0.469 265 R N -0.215 120.412 120.500 0.212 0.000 2.075 265 R HA -0.126 4.215 4.340 0.001 0.000 0.232 265 R C 2.163 178.643 176.300 0.300 0.000 1.126 265 R CA 1.482 57.705 56.100 0.205 0.000 0.963 265 R CB -0.239 30.157 30.300 0.161 0.000 0.858 265 R HN 0.520 nan 8.270 nan 0.000 0.435 266 W N 1.473 122.864 121.300 0.152 0.000 2.441 266 W HA -0.110 4.551 4.660 0.002 0.000 0.302 266 W C 1.688 178.258 176.519 0.086 0.000 1.191 266 W CA 0.627 58.098 57.345 0.211 0.000 1.327 266 W CB -0.272 29.314 29.460 0.210 0.000 1.128 266 W HN 0.086 nan 8.180 nan 0.000 0.522 267 L N 0.927 121.912 121.223 -0.397 0.000 2.081 267 L HA -0.299 4.042 4.340 0.001 0.000 0.212 267 L C 2.284 178.642 176.870 -0.853 0.000 1.080 267 L CA 2.270 56.337 54.840 -1.289 0.000 0.754 267 L CB -0.656 40.479 42.059 -1.540 0.000 0.893 267 L HN -0.028 nan 8.230 nan 0.000 0.433 268 H N -2.023 116.824 119.070 -0.372 0.000 2.448 268 H HA -0.105 4.452 4.556 0.001 0.000 0.292 268 H C 1.581 176.864 175.328 -0.075 0.000 1.035 268 H CA 1.618 57.540 56.048 -0.211 0.000 1.349 268 H CB -0.080 29.629 29.762 -0.087 0.000 1.425 268 H HN 0.414 nan 8.280 nan 0.000 0.539 269 F N 0.367 120.277 119.950 -0.067 0.000 2.146 269 F HA -0.161 4.366 4.527 0.001 0.000 0.298 269 F C 1.962 177.665 175.800 -0.161 0.000 1.096 269 F CA 0.750 58.731 58.000 -0.032 0.000 1.275 269 F CB -0.822 38.208 39.000 0.050 0.000 1.008 269 F HN 0.115 nan 8.300 nan 0.000 0.480 270 F N 0.915 120.314 119.950 -0.918 0.000 2.120 270 F HA -0.281 4.247 4.527 0.001 0.000 0.300 270 F C 2.272 177.791 175.800 -0.468 0.000 1.095 270 F CA 2.150 59.589 58.000 -0.935 0.000 1.249 270 F CB -0.496 37.972 39.000 -0.886 0.000 0.995 270 F HN -0.021 nan 8.300 nan 0.000 0.480 271 M N -0.594 118.852 119.600 -0.256 0.000 2.446 271 M HA -0.175 4.305 4.480 0.001 0.000 0.263 271 M C 2.170 178.372 176.300 -0.164 0.000 1.066 271 M CA 1.144 56.325 55.300 -0.198 0.000 1.087 271 M CB -0.354 32.134 32.600 -0.186 0.000 1.406 271 M HN 0.396 nan 8.290 nan 0.000 0.459 272 L N -0.813 120.319 121.223 -0.151 0.000 2.084 272 L HA -0.086 4.255 4.340 0.001 0.000 0.202 272 L C 2.338 179.133 176.870 -0.126 0.000 1.074 272 L CA 0.889 55.703 54.840 -0.045 0.000 0.757 272 L CB -0.298 41.841 42.059 0.134 0.000 0.918 272 L HN 0.122 nan 8.230 nan 0.000 0.444 273 F N 0.405 120.060 119.950 -0.492 0.000 2.043 273 F HA -0.287 4.240 4.527 0.001 0.000 0.297 273 F C 2.207 177.765 175.800 -0.403 0.000 1.121 273 F CA 2.363 60.059 58.000 -0.506 0.000 1.199 273 F CB -0.692 37.807 39.000 -0.835 0.000 0.968 273 F HN -0.122 nan 8.300 nan 0.000 0.478 274 V N 2.051 121.677 119.914 -0.479 0.000 2.220 274 V HA -0.308 3.813 4.120 0.001 0.000 0.250 274 V C -0.293 175.581 176.094 -0.368 0.000 1.056 274 V CA 2.945 64.949 62.300 -0.493 0.000 1.016 274 V CB -2.137 29.398 31.823 -0.478 0.000 0.639 274 V HN 0.337 nan 8.190 nan 0.000 0.446 275 P HA -0.020 nan 4.420 nan 0.000 0.225 275 P C 1.720 178.935 177.300 -0.143 0.000 1.156 275 P CA 1.119 64.117 63.100 -0.170 0.000 0.787 275 P CB 0.111 31.741 31.700 -0.116 0.000 0.802 276 V N 0.287 120.112 119.914 -0.147 0.000 2.591 276 V HA -0.118 4.003 4.120 0.001 0.000 0.249 276 V C 2.569 178.678 176.094 0.025 0.000 1.053 276 V CA 2.209 64.492 62.300 -0.028 0.000 1.068 276 V CB -1.667 30.172 31.823 0.027 0.000 0.689 276 V HN 0.163 nan 8.190 nan 0.000 0.462 277 T N 0.310 114.711 114.554 -0.255 0.000 2.812 277 T HA -0.050 4.301 4.350 0.001 0.000 0.264 277 T C 1.962 176.600 174.700 -0.104 0.000 1.042 277 T CA 1.393 63.323 62.100 -0.284 0.000 1.140 277 T CB -0.537 67.826 68.868 -0.842 0.000 0.870 277 T HN 0.585 nan 8.240 nan 0.000 0.445 278 G N 2.200 110.903 108.800 -0.162 0.000 2.514 278 G HA2 -0.170 3.791 3.960 0.001 0.000 0.217 278 G HA3 -0.170 3.791 3.960 0.001 0.000 0.217 278 G C 1.430 176.309 174.900 -0.036 0.000 1.198 278 G CA 0.484 45.524 45.100 -0.099 0.000 0.780 278 G HN 0.366 nan 8.290 nan 0.000 0.565 279 L N -1.156 120.035 121.223 -0.053 0.000 2.131 279 L HA -0.063 4.278 4.340 0.001 0.000 0.210 279 L C 2.618 179.440 176.870 -0.081 0.000 1.092 279 L CA 1.224 56.015 54.840 -0.083 0.000 0.759 279 L CB -0.825 41.143 42.059 -0.153 0.000 0.903 279 L HN 0.393 nan 8.230 nan 0.000 0.435 280 W N -0.415 120.852 121.300 -0.056 0.000 2.381 280 W HA -0.192 4.469 4.660 0.002 0.000 0.301 280 W C 2.716 179.249 176.519 0.025 0.000 1.205 280 W CA 0.709 58.038 57.345 -0.025 0.000 1.285 280 W CB -0.121 29.313 29.460 -0.044 0.000 1.133 280 W HN 0.042 nan 8.180 nan 0.000 0.521 281 M N -0.082 119.679 119.600 0.268 0.000 2.086 281 M HA -0.165 4.315 4.480 0.001 0.000 0.261 281 M C 2.332 178.812 176.300 0.300 0.000 1.067 281 M CA 2.087 57.574 55.300 0.312 0.000 1.116 281 M CB -2.174 30.591 32.600 0.275 0.000 1.348 281 M HN 0.123 nan 8.290 nan 0.000 0.407 282 S N 0.642 116.464 115.700 0.202 0.000 2.419 282 S HA -0.072 4.399 4.470 0.001 0.000 0.235 282 S C 2.048 176.818 174.600 0.283 0.000 1.019 282 S CA 1.222 59.587 58.200 0.274 0.000 0.982 282 S CB -0.562 62.729 63.200 0.152 0.000 0.789 282 S HN 0.424 nan 8.310 nan 0.000 0.490 283 A N 2.217 125.104 122.820 0.111 0.000 1.854 283 A HA 0.177 4.498 4.320 0.001 0.000 0.214 283 A C 2.225 179.818 177.584 0.016 0.000 1.192 283 A CA 1.241 53.284 52.037 0.010 0.000 0.611 283 A CB -0.858 18.059 19.000 -0.138 0.000 0.832 283 A HN 0.550 nan 8.150 nan 0.000 0.442 284 I N 0.032 120.604 120.570 0.003 0.000 2.151 284 I HA -0.299 3.872 4.170 0.001 0.000 0.243 284 I C 2.709 178.682 176.117 -0.240 0.000 1.080 284 I CA 1.343 62.545 61.300 -0.162 0.000 1.339 284 I CB -0.818 36.985 38.000 -0.328 0.000 1.039 284 I HN 0.426 nan 8.210 nan 0.000 0.409 285 G N 0.407 109.162 108.800 -0.074 0.000 2.469 285 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 285 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 285 G C 1.689 176.614 174.900 0.043 0.000 1.150 285 G CA 1.103 46.356 45.100 0.256 0.000 0.763 285 G HN 0.286 nan 8.290 nan 0.000 0.561 286 V N 0.230 120.094 119.914 -0.084 0.000 2.453 286 V HA -0.105 4.016 4.120 0.001 0.000 0.247 286 V C 2.979 179.028 176.094 -0.075 0.000 1.048 286 V CA 1.113 63.264 62.300 -0.248 0.000 1.049 286 V CB -0.018 31.667 31.823 -0.229 0.000 0.672 286 V HN 0.238 nan 8.190 nan 0.000 0.457 287 V N 1.094 120.982 119.914 -0.043 0.000 2.568 287 V HA -0.206 3.915 4.120 0.001 0.000 0.253 287 V C 2.436 178.520 176.094 -0.018 0.000 1.072 287 V CA 2.129 64.422 62.300 -0.013 0.000 1.084 287 V CB -1.098 30.712 31.823 -0.023 0.000 0.676 287 V HN 0.630 nan 8.190 nan 0.000 0.469 288 G N -1.057 107.717 108.800 -0.042 0.000 2.494 288 G HA2 -0.049 3.912 3.960 0.001 0.000 0.216 288 G HA3 -0.049 3.912 3.960 0.001 0.000 0.216 288 G C 1.421 176.317 174.900 -0.005 0.000 1.140 288 G CA 0.078 45.169 45.100 -0.016 0.000 0.801 288 G HN 0.470 nan 8.290 nan 0.000 0.536 289 L N 0.742 121.928 121.223 -0.062 0.000 2.465 289 L HA 0.064 4.405 4.340 0.001 0.000 0.224 289 L C 3.192 180.084 176.870 0.038 0.000 1.145 289 L CA 0.495 55.256 54.840 -0.132 0.000 0.834 289 L CB -0.240 41.484 42.059 -0.558 0.000 0.944 289 L HN 0.308 nan 8.230 nan 0.000 0.451 290 A N 0.392 123.260 122.820 0.080 0.000 1.877 290 A HA -0.154 4.167 4.320 0.001 0.000 0.216 290 A C 1.829 179.375 177.584 -0.063 0.000 1.186 290 A CA 1.224 53.253 52.037 -0.014 0.000 0.620 290 A CB -0.373 18.626 19.000 -0.002 0.000 0.822 290 A HN 0.285 nan 8.150 nan 0.000 0.443 291 L N -0.624 120.585 121.223 -0.022 0.000 2.599 291 L HA 0.088 4.429 4.340 0.001 0.000 0.230 291 L C 0.417 177.287 176.870 0.001 0.000 1.141 291 L CA 0.738 55.566 54.840 -0.021 0.000 0.877 291 L CB -1.930 40.123 42.059 -0.010 0.000 1.009 291 L HN 0.493 nan 8.230 nan 0.000 0.447 292 N N -0.881 117.839 118.700 0.033 0.000 2.828 292 N HA -0.232 4.509 4.740 0.001 0.000 0.248 292 N C 0.365 175.919 175.510 0.073 0.000 1.044 292 N CA 0.547 53.644 53.050 0.079 0.000 0.851 292 N CB -1.616 36.884 38.487 0.021 0.000 1.136 292 N HN 0.271 nan 8.380 nan 0.000 0.572 293 L N 1.695 122.953 121.223 0.058 0.000 2.436 293 L HA 0.036 4.376 4.340 0.001 0.000 0.244 293 L C 1.354 178.289 176.870 0.108 0.000 1.396 293 L CA -0.005 54.876 54.840 0.069 0.000 1.217 293 L CB -0.332 41.760 42.059 0.055 0.000 1.420 293 L HN 0.116 nan 8.230 nan 0.000 0.434 294 R N -0.555 120.029 120.500 0.139 0.000 2.574 294 R HA 0.240 4.581 4.340 0.001 0.000 0.266 294 R C 0.316 176.732 176.300 0.193 0.000 1.157 294 R CA -0.633 55.587 56.100 0.199 0.000 1.187 294 R CB 0.569 31.029 30.300 0.268 0.000 1.179 294 R HN 0.080 nan 8.270 nan 0.000 0.600 295 S N -0.056 115.773 115.700 0.216 0.000 2.460 295 S HA 0.089 4.559 4.470 0.001 0.000 0.211 295 S C 0.157 174.793 174.600 0.060 0.000 1.312 295 S CA -0.764 57.500 58.200 0.107 0.000 1.256 295 S CB -0.475 62.788 63.200 0.106 0.000 1.086 295 S HN 0.605 nan 8.310 nan 0.000 0.507 296 Y N 2.661 122.963 120.300 0.004 0.000 2.184 296 Y HA 0.043 4.593 4.550 0.001 0.000 0.290 296 Y C 0.744 176.645 175.900 0.002 0.000 1.129 296 Y CA 1.844 59.948 58.100 0.007 0.000 1.144 296 Y CB 0.207 38.671 38.460 0.008 0.000 0.995 296 Y HN 0.626 nan 8.280 nan 0.000 0.513 297 D N -2.178 118.217 120.400 -0.008 0.000 2.566 297 D HA 0.236 4.877 4.640 0.001 0.000 0.254 297 D C -1.809 174.379 176.300 -0.186 0.000 1.090 297 D CA -0.692 53.327 54.000 0.031 0.000 1.034 297 D CB 0.566 41.506 40.800 0.233 0.000 1.434 297 D HN -0.116 nan 8.370 nan 0.000 0.509 298 F N 0.274 120.269 119.950 0.076 0.000 2.403 298 F HA 0.410 4.938 4.527 0.001 0.000 0.355 298 F C 1.353 177.172 175.800 0.031 0.000 1.119 298 F CA -0.954 57.002 58.000 -0.073 0.000 1.007 298 F CB 1.290 40.081 39.000 -0.348 0.000 1.194 298 F HN 0.304 nan 8.300 nan 0.000 0.443 299 I N 1.001 121.693 120.570 0.203 0.000 2.208 299 I HA -0.296 3.874 4.170 0.001 0.000 0.245 299 I C 2.330 178.520 176.117 0.121 0.000 1.097 299 I CA 1.667 63.055 61.300 0.147 0.000 1.363 299 I CB -0.338 37.723 38.000 0.101 0.000 1.051 299 I HN 0.648 nan 8.210 nan 0.000 0.413 300 S N 0.504 116.261 115.700 0.095 0.000 2.400 300 S HA -0.239 4.232 4.470 0.001 0.000 0.232 300 S C 1.940 176.558 174.600 0.030 0.000 1.025 300 S CA 0.980 59.199 58.200 0.033 0.000 0.993 300 S CB -0.415 62.782 63.200 -0.005 0.000 0.808 300 S HN 0.450 nan 8.310 nan 0.000 0.478 301 Q N 0.881 120.746 119.800 0.109 0.000 2.046 301 Q HA -0.030 4.311 4.340 0.001 0.000 0.200 301 Q C 2.298 178.452 176.000 0.257 0.000 0.975 301 Q CA 1.295 57.231 55.803 0.221 0.000 0.836 301 Q CB -0.428 28.500 28.738 0.316 0.000 0.896 301 Q HN 0.609 nan 8.270 nan 0.000 0.428 302 E N 0.736 121.089 120.200 0.254 0.000 2.077 302 E HA -0.103 4.248 4.350 0.001 0.000 0.193 302 E C 2.173 178.836 176.600 0.105 0.000 0.989 302 E CA 0.638 57.155 56.400 0.194 0.000 0.800 302 E CB -0.284 29.523 29.700 0.179 0.000 0.746 302 E HN 0.390 nan 8.360 nan 0.000 0.452 303 I N 0.540 121.149 120.570 0.066 0.000 2.226 303 I HA -0.260 3.911 4.170 0.001 0.000 0.245 303 I C 2.752 178.854 176.117 -0.025 0.000 1.100 303 I CA 1.115 62.426 61.300 0.017 0.000 1.374 303 I CB -0.224 37.777 38.000 0.002 0.000 1.057 303 I HN 0.022 nan 8.210 nan 0.000 0.413 304 R N 1.156 121.606 120.500 -0.083 0.000 2.115 304 R HA -0.109 4.232 4.340 0.001 0.000 0.230 304 R C 2.283 178.525 176.300 -0.097 0.000 1.111 304 R CA 1.307 57.284 56.100 -0.206 0.000 0.976 304 R CB -0.149 29.819 30.300 -0.552 0.000 0.870 304 R HN 0.341 nan 8.270 nan 0.000 0.445 305 A N 0.401 123.258 122.820 0.061 0.000 2.015 305 A HA 0.005 4.325 4.320 0.001 0.000 0.219 305 A C 2.204 179.837 177.584 0.082 0.000 1.163 305 A CA 1.323 53.463 52.037 0.172 0.000 0.646 305 A CB -0.459 18.677 19.000 0.227 0.000 0.806 305 A HN 0.513 nan 8.150 nan 0.000 0.448 306 A N 0.415 123.263 122.820 0.047 0.000 1.840 306 A HA -0.125 4.195 4.320 0.001 0.000 0.214 306 A C 1.903 179.494 177.584 0.013 0.000 1.198 306 A CA 1.454 53.507 52.037 0.027 0.000 0.608 306 A CB -0.576 18.436 19.000 0.020 0.000 0.839 306 A HN 0.587 nan 8.150 nan 0.000 0.443 307 E N -0.425 119.774 120.200 -0.002 0.000 2.106 307 E HA -0.123 4.228 4.350 0.001 0.000 0.192 307 E C -0.089 176.508 176.600 -0.005 0.000 0.984 307 E CA 0.969 57.363 56.400 -0.011 0.000 0.806 307 E CB -0.074 29.610 29.700 -0.028 0.000 0.750 307 E HN 0.553 nan 8.360 nan 0.000 0.458 308 D N 0.025 120.425 120.400 0.000 0.000 2.453 308 D HA 0.125 4.766 4.640 0.001 0.000 0.238 308 D C -2.217 174.124 176.300 0.068 0.000 1.088 308 D CA -2.680 51.333 54.000 0.023 0.000 0.854 308 D CB 1.520 42.322 40.800 0.003 0.000 1.076 308 D HN -0.269 nan 8.370 nan 0.000 0.533 309 P HA 0.040 nan 4.420 nan 0.000 0.239 309 P C 0.183 177.512 177.300 0.049 0.000 1.184 309 P CA 0.653 63.779 63.100 0.044 0.000 0.760 309 P CB 0.348 32.060 31.700 0.020 0.000 0.884 310 E N -2.102 118.142 120.200 0.073 0.000 2.498 310 E HA 0.089 4.440 4.350 0.001 0.000 0.203 310 E C -0.144 176.513 176.600 0.094 0.000 1.013 310 E CA -0.423 56.011 56.400 0.057 0.000 0.927 310 E CB 0.075 29.800 29.700 0.041 0.000 1.012 310 E HN 0.177 nan 8.360 nan 0.000 0.482 311 F N 2.747 122.684 119.950 -0.022 0.000 2.444 311 F HA 0.185 4.713 4.527 0.002 0.000 0.360 311 F C -0.129 175.657 175.800 -0.024 0.000 1.106 311 F CA -0.302 57.686 58.000 -0.019 0.000 1.170 311 F CB 0.516 39.512 39.000 -0.005 0.000 1.113 311 F HN -0.226 nan 8.300 nan 0.000 0.521 312 E N 4.940 124.800 120.200 -0.568 0.000 2.260 312 E HA 0.397 4.747 4.350 0.001 0.000 0.266 312 E C -1.321 174.937 176.600 -0.569 0.000 0.887 312 E CA -0.641 55.463 56.400 -0.493 0.000 0.777 312 E CB 1.381 30.912 29.700 -0.281 0.000 1.205 312 E HN 0.667 nan 8.360 nan 0.000 0.414 313 T N 0.530 114.799 114.554 -0.474 0.000 2.926 313 T HA 0.356 4.707 4.350 0.001 0.000 0.289 313 T C 0.504 175.109 174.700 -0.159 0.000 1.054 313 T CA -0.680 61.245 62.100 -0.291 0.000 1.015 313 T CB 0.634 69.411 68.868 -0.152 0.000 1.167 313 T HN 0.351 nan 8.240 nan 0.000 0.526 314 F N 0.209 120.130 119.950 -0.048 0.000 2.494 314 F HA 0.079 4.606 4.527 0.001 0.000 0.298 314 F C 1.866 177.686 175.800 0.032 0.000 1.106 314 F CA 0.607 58.594 58.000 -0.021 0.000 1.452 314 F CB -0.582 38.409 39.000 -0.015 0.000 1.085 314 F HN 0.766 nan 8.300 nan 0.000 0.569 315 Y N 0.683 121.035 120.300 0.087 0.000 2.176 315 Y HA -0.170 4.381 4.550 0.002 0.000 0.291 315 Y C 2.773 178.681 175.900 0.012 0.000 1.122 315 Y CA 1.933 60.073 58.100 0.067 0.000 1.128 315 Y CB -1.093 37.431 38.460 0.107 0.000 1.005 315 Y HN 0.074 nan 8.280 nan 0.000 0.509 316 T N -0.999 113.446 114.554 -0.181 0.000 2.699 316 T HA -0.257 4.093 4.350 0.001 0.000 0.268 316 T C 1.876 176.430 174.700 -0.244 0.000 1.036 316 T CA 2.051 63.965 62.100 -0.310 0.000 1.147 316 T CB -0.560 68.230 68.868 -0.130 0.000 0.862 316 T HN 0.404 nan 8.240 nan 0.000 0.446 317 K N 0.880 121.185 120.400 -0.159 0.000 2.044 317 K HA -0.156 4.165 4.320 0.001 0.000 0.210 317 K C 2.543 179.077 176.600 -0.109 0.000 1.049 317 K CA 1.857 58.070 56.287 -0.123 0.000 0.927 317 K CB -0.299 32.144 32.500 -0.094 0.000 0.713 317 K HN 0.338 nan 8.250 nan 0.000 0.443 318 N N 0.977 119.620 118.700 -0.095 0.000 2.069 318 N HA -0.146 4.595 4.740 0.001 0.000 0.191 318 N C 1.827 177.238 175.510 -0.166 0.000 1.031 318 N CA 1.078 54.070 53.050 -0.097 0.000 0.852 318 N CB -0.384 38.067 38.487 -0.060 0.000 1.018 318 N HN 0.121 nan 8.380 nan 0.000 0.423 319 L N 0.659 121.714 121.223 -0.280 0.000 2.081 319 L HA -0.167 4.173 4.340 0.001 0.000 0.212 319 L C 2.171 178.944 176.870 -0.161 0.000 1.080 319 L CA 0.857 55.531 54.840 -0.278 0.000 0.754 319 L CB -0.395 41.425 42.059 -0.398 0.000 0.893 319 L HN 0.193 nan 8.230 nan 0.000 0.433 320 L N -0.844 120.288 121.223 -0.151 0.000 2.141 320 L HA -0.209 4.132 4.340 0.001 0.000 0.209 320 L C 2.466 179.272 176.870 -0.107 0.000 1.094 320 L CA 0.932 55.704 54.840 -0.115 0.000 0.763 320 L CB -0.290 41.706 42.059 -0.106 0.000 0.908 320 L HN 0.295 nan 8.230 nan 0.000 0.437 321 L N -0.364 120.795 121.223 -0.106 0.000 2.083 321 L HA -0.207 4.134 4.340 0.001 0.000 0.209 321 L C 2.365 179.172 176.870 -0.106 0.000 1.083 321 L CA 0.925 55.706 54.840 -0.099 0.000 0.752 321 L CB -0.561 41.451 42.059 -0.079 0.000 0.899 321 L HN 0.365 nan 8.230 nan 0.000 0.433 322 N N 0.152 118.787 118.700 -0.109 0.000 2.084 322 N HA -0.206 4.535 4.740 0.001 0.000 0.190 322 N C 1.777 177.179 175.510 -0.180 0.000 1.030 322 N CA 1.264 54.236 53.050 -0.129 0.000 0.849 322 N CB -0.214 38.232 38.487 -0.069 0.000 1.012 322 N HN 0.306 nan 8.380 nan 0.000 0.423 323 E N 0.084 120.199 120.200 -0.143 0.000 2.097 323 E HA -0.124 4.227 4.350 0.001 0.000 0.196 323 E C 1.991 178.526 176.600 -0.109 0.000 1.000 323 E CA 1.484 57.793 56.400 -0.151 0.000 0.804 323 E CB -0.516 29.118 29.700 -0.110 0.000 0.740 323 E HN 0.459 nan 8.360 nan 0.000 0.454 324 G N 0.331 109.087 108.800 -0.075 0.000 2.402 324 G HA2 -0.217 3.744 3.960 0.001 0.000 0.216 324 G HA3 -0.217 3.744 3.960 0.001 0.000 0.216 324 G C 1.589 176.501 174.900 0.021 0.000 1.162 324 G CA 0.677 45.770 45.100 -0.012 0.000 0.777 324 G HN 0.162 nan 8.290 nan 0.000 0.539 325 I N 0.220 120.747 120.570 -0.072 0.000 2.163 325 I HA -0.190 3.980 4.170 0.001 0.000 0.243 325 I C 3.092 179.168 176.117 -0.068 0.000 1.085 325 I CA 1.105 62.375 61.300 -0.050 0.000 1.347 325 I CB -0.225 37.719 38.000 -0.093 0.000 1.044 325 I HN 0.110 nan 8.210 nan 0.000 0.408 326 R N 0.726 121.047 120.500 -0.297 0.000 2.073 326 R HA -0.139 4.202 4.340 0.001 0.000 0.234 326 R C 2.454 178.690 176.300 -0.105 0.000 1.134 326 R CA 1.608 57.428 56.100 -0.468 0.000 0.952 326 R CB -0.561 29.247 30.300 -0.820 0.000 0.850 326 R HN 0.367 nan 8.270 nan 0.000 0.433 327 A N 0.268 123.057 122.820 -0.052 0.000 1.902 327 A HA -0.155 4.166 4.320 0.001 0.000 0.217 327 A C 1.501 179.165 177.584 0.134 0.000 1.181 327 A CA 1.079 53.108 52.037 -0.013 0.000 0.623 327 A CB -0.651 18.310 19.000 -0.065 0.000 0.818 327 A HN 0.424 nan 8.150 nan 0.000 0.443 328 W N -1.371 119.941 121.300 0.021 0.000 2.770 328 W HA 0.278 4.939 4.660 0.001 0.000 0.256 328 W C 2.171 178.744 176.519 0.092 0.000 1.291 328 W CA 0.800 58.183 57.345 0.064 0.000 1.396 328 W CB -0.110 29.369 29.460 0.030 0.000 1.114 328 W HN 0.331 nan 8.180 nan 0.000 0.637 329 M N -0.325 119.451 119.600 0.294 0.000 2.556 329 M HA 0.119 4.600 4.480 0.001 0.000 0.259 329 M C 2.367 178.822 176.300 0.259 0.000 1.175 329 M CA 1.418 56.879 55.300 0.268 0.000 1.202 329 M CB -0.502 32.269 32.600 0.285 0.000 1.298 329 M HN -0.114 nan 8.290 nan 0.000 0.492 330 A N 1.509 124.498 122.820 0.281 0.000 1.957 330 A HA -0.237 4.083 4.320 0.001 0.000 0.224 330 A C -0.600 177.122 177.584 0.230 0.000 1.287 330 A CA 2.523 54.724 52.037 0.274 0.000 0.682 330 A CB -2.407 16.665 19.000 0.120 0.000 0.833 330 A HN 0.432 nan 8.150 nan 0.000 0.482 331 P HA -0.169 nan 4.420 nan 0.000 0.213 331 P C 1.275 178.615 177.300 0.067 0.000 1.170 331 P CA 1.770 64.876 63.100 0.011 0.000 0.902 331 P CB -0.119 31.503 31.700 -0.131 0.000 0.789 332 Q N -1.932 117.924 119.800 0.093 0.000 2.360 332 Q HA -0.011 4.330 4.340 0.001 0.000 0.202 332 Q C 1.028 177.125 176.000 0.161 0.000 0.915 332 Q CA 0.411 56.274 55.803 0.099 0.000 0.943 332 Q CB -0.095 28.706 28.738 0.105 0.000 1.064 332 Q HN 0.218 nan 8.270 nan 0.000 0.511 333 D N -0.063 120.470 120.400 0.221 0.000 2.392 333 D HA -0.012 4.629 4.640 0.001 0.000 0.206 333 D C 0.217 176.754 176.300 0.396 0.000 1.046 333 D CA 0.505 54.687 54.000 0.304 0.000 0.865 333 D CB 0.597 41.613 40.800 0.360 0.000 0.969 333 D HN 0.031 nan 8.370 nan 0.000 0.509 334 Q N -0.186 119.780 119.800 0.277 0.000 2.563 334 Q HA 0.208 4.549 4.340 0.001 0.000 0.367 334 Q C -2.088 173.683 176.000 -0.381 0.000 0.845 334 Q CA -1.352 54.507 55.803 0.093 0.000 1.077 334 Q CB 1.695 30.555 28.738 0.204 0.000 1.409 334 Q HN 0.086 nan 8.270 nan 0.000 0.396 335 P HA -0.289 nan 4.420 nan 0.000 0.220 335 P C 1.045 178.116 177.300 -0.383 0.000 1.155 335 P CA 1.586 64.541 63.100 -0.242 0.000 0.880 335 P CB -0.091 31.520 31.700 -0.147 0.000 0.790 336 H N -1.293 117.533 119.070 -0.406 0.000 2.557 336 H HA -0.018 4.539 4.556 0.001 0.000 0.287 336 H C 0.972 176.070 175.328 -0.382 0.000 1.043 336 H CA 0.897 56.707 56.048 -0.398 0.000 1.226 336 H CB -0.703 28.768 29.762 -0.485 0.000 1.361 336 H HN 0.250 nan 8.280 nan 0.000 0.592 337 E N 0.973 120.664 120.200 -0.848 0.000 2.474 337 E HA -0.011 4.340 4.350 0.001 0.000 0.195 337 E C 0.014 176.108 176.600 -0.843 0.000 1.039 337 E CA -0.279 55.544 56.400 -0.962 0.000 0.881 337 E CB 0.024 28.716 29.700 -1.679 0.000 0.970 337 E HN 0.401 nan 8.360 nan 0.000 0.486 338 N N 1.431 119.806 118.700 -0.541 0.000 2.689 338 N HA -0.214 4.527 4.740 0.001 0.000 0.263 338 N C -0.736 174.578 175.510 -0.326 0.000 0.987 338 N CA 0.794 53.638 53.050 -0.344 0.000 0.782 338 N CB -1.484 36.858 38.487 -0.242 0.000 0.903 338 N HN 0.062 nan 8.380 nan 0.000 0.547 339 F N -0.209 119.556 119.950 -0.310 0.000 2.429 339 F HA 0.305 4.833 4.527 0.001 0.000 0.348 339 F C 1.109 176.608 175.800 -0.502 0.000 1.109 339 F CA -0.531 57.178 58.000 -0.484 0.000 1.232 339 F CB 1.049 39.580 39.000 -0.782 0.000 1.157 339 F HN -0.119 nan 8.300 nan 0.000 0.564 340 V N 5.078 124.858 119.914 -0.224 0.000 2.509 340 V HA 0.271 4.392 4.120 0.001 0.000 0.289 340 V C -1.135 174.966 176.094 0.011 0.000 1.026 340 V CA -0.713 61.499 62.300 -0.147 0.000 0.872 340 V CB 1.058 32.856 31.823 -0.041 0.000 1.017 340 V HN 0.364 nan 8.190 nan 0.000 0.436 341 F N 4.740 124.652 119.950 -0.063 0.000 2.311 341 F HA 0.563 5.091 4.527 0.001 0.000 0.371 341 F C -1.888 173.833 175.800 -0.133 0.000 1.083 341 F CA -3.570 54.358 58.000 -0.120 0.000 1.113 341 F CB 0.823 39.702 39.000 -0.202 0.000 1.349 341 F HN 0.299 nan 8.300 nan 0.000 0.470 342 P HA 0.000 nan 4.420 nan 0.000 0.264 342 P C 1.000 178.280 177.300 -0.032 0.000 1.179 342 P CA 0.280 63.386 63.100 0.010 0.000 0.763 342 P CB 0.808 32.513 31.700 0.009 0.000 0.806 343 E N 1.820 121.989 120.200 -0.050 0.000 2.187 343 E HA -0.293 4.058 4.350 0.001 0.000 0.199 343 E C 1.507 178.073 176.600 -0.056 0.000 1.004 343 E CA 1.585 57.941 56.400 -0.073 0.000 0.813 343 E CB 0.022 29.696 29.700 -0.042 0.000 0.736 343 E HN 0.685 nan 8.360 nan 0.000 0.468 344 E N 0.308 120.486 120.200 -0.037 0.000 2.347 344 E HA -0.089 4.262 4.350 0.001 0.000 0.196 344 E C 1.923 178.495 176.600 -0.046 0.000 1.008 344 E CA 0.655 57.037 56.400 -0.030 0.000 0.852 344 E CB 0.147 29.834 29.700 -0.022 0.000 0.783 344 E HN 0.095 nan 8.360 nan 0.000 0.505 345 V N 0.765 120.637 119.914 -0.071 0.000 3.354 345 V HA 0.066 4.186 4.120 0.001 0.000 0.258 345 V C 0.494 176.498 176.094 -0.150 0.000 1.159 345 V CA 0.039 62.273 62.300 -0.111 0.000 1.125 345 V CB 0.050 31.797 31.823 -0.128 0.000 0.774 345 V HN 0.165 nan 8.190 nan 0.000 0.464 346 L N 4.181 125.320 121.223 -0.141 0.000 2.530 346 L HA 0.280 4.621 4.340 0.001 0.000 0.273 346 L C -1.774 175.126 176.870 0.051 0.000 1.141 346 L CA -1.737 53.015 54.840 -0.147 0.000 0.905 346 L CB 0.317 42.183 42.059 -0.321 0.000 1.202 346 L HN 0.174 nan 8.230 nan 0.000 0.473 347 P HA 0.113 nan 4.420 nan 0.000 0.264 347 P C -0.936 176.497 177.300 0.222 0.000 1.193 347 P CA -0.001 63.163 63.100 0.107 0.000 0.763 347 P CB 0.517 32.244 31.700 0.045 0.000 0.810 348 R N 1.527 122.099 120.500 0.119 0.000 2.594 348 R HA 0.545 4.886 4.340 0.001 0.000 0.265 348 R C 0.439 176.752 176.300 0.021 0.000 1.070 348 R CA -0.904 55.249 56.100 0.088 0.000 0.909 348 R CB 1.470 31.867 30.300 0.162 0.000 1.243 348 R HN 0.497 nan 8.270 nan 0.000 0.455 349 G N 0.831 109.620 108.800 -0.018 0.000 2.489 349 G HA2 0.026 3.986 3.960 0.001 0.000 0.271 349 G HA3 0.026 3.986 3.960 0.001 0.000 0.271 349 G C -0.280 174.612 174.900 -0.013 0.000 1.427 349 G CA -0.336 44.748 45.100 -0.026 0.000 1.057 349 G HN 0.522 nan 8.290 nan 0.000 0.532 350 N N -1.353 117.335 118.700 -0.019 0.000 2.513 350 N HA 0.396 5.136 4.740 0.001 0.000 0.274 350 N C 1.170 176.673 175.510 -0.011 0.000 1.189 350 N CA 1.080 54.123 53.050 -0.011 0.000 0.975 350 N CB 1.129 39.607 38.487 -0.015 0.000 1.157 350 N HN 1.116 nan 8.380 nan 0.000 0.465 351 A N 1.198 124.016 122.820 -0.003 0.000 1.696 351 A HA -0.302 4.018 4.320 0.001 0.000 0.226 351 A C 0.517 178.100 177.584 -0.002 0.000 0.363 351 A CA 1.726 53.763 52.037 -0.002 0.000 1.098 351 A CB -2.243 16.752 19.000 -0.008 0.000 1.457 351 A HN 0.561 nan 8.150 nan 0.000 0.714 352 L N 0.000 121.213 121.223 -0.017 0.000 2.949 352 L HA 0.000 4.341 4.340 0.001 0.000 0.249 352 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 352 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502