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 2hk1_1_A DATA FIRST_RESID 2 DATA SEQUENCE KHGIYYSYWE HEWSAKFGPY IEKVAKLGFD IIEVAAHHIN EYSDAELATI DATA SEQUENCE RKSAKDNGII LTAGIGPSKT KNLSSEDAAV RAAGKAFFER TLSNVAKLDI DATA SEQUENCE HTIGGALHSY WPIDYSQPVD KAGDYARGVE GINGIADFAN DLGINLCIEV DATA SEQUENCE LNRFENHVLN TAAEGVAFVK DVGKNNVKVX LDTFHXNIEE DSFGDAIRTA DATA SEQUENCE GPLLGHFHTG ESNRRVPGKG RXPWHEIGLA LRDINYTGAV IXEPFVKTGG DATA SEQUENCE TIGSDIKVWR DLSGGADIAK XDEDARNALA FSRFVLGG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.529 176.600 -0.118 0.000 0.988 2 K CA 0.000 56.288 56.287 0.002 0.000 0.838 2 K CB 0.000 32.528 32.500 0.046 0.000 1.064 3 H N -0.447 118.719 119.070 0.159 0.000 2.469 3 H HA 0.712 5.268 4.556 -0.000 0.000 0.342 3 H C 0.010 175.554 175.328 0.359 0.000 1.115 3 H CA -0.142 56.043 56.048 0.227 0.000 1.204 3 H CB 2.092 31.957 29.762 0.171 0.000 1.492 3 H HN 0.734 nan 8.280 nan 0.000 0.499 4 G N 1.219 110.278 108.800 0.432 0.000 2.766 4 G HA2 0.581 4.541 3.960 -0.000 0.000 0.288 4 G HA3 0.581 4.541 3.960 -0.000 0.000 0.288 4 G C -1.569 173.356 174.900 0.041 0.000 1.408 4 G CA -0.691 44.593 45.100 0.306 0.000 0.852 4 G HN 0.646 nan 8.290 nan 0.000 0.487 5 I N -1.087 119.307 120.570 -0.294 0.000 2.802 5 I HA 0.528 4.698 4.170 -0.000 0.000 0.298 5 I C -1.664 174.405 176.117 -0.081 0.000 1.176 5 I CA -1.198 59.891 61.300 -0.353 0.000 1.025 5 I CB 2.354 39.877 38.000 -0.796 0.000 1.243 5 I HN 0.509 nan 8.210 nan 0.000 0.424 6 Y N 7.511 127.673 120.300 -0.230 0.000 2.436 6 Y HA 0.109 4.659 4.550 -0.000 0.000 0.343 6 Y C 0.529 176.423 175.900 -0.011 0.000 1.008 6 Y CA -0.873 57.174 58.100 -0.088 0.000 1.241 6 Y CB 0.428 38.770 38.460 -0.195 0.000 1.153 6 Y HN 0.617 nan 8.280 nan 0.000 0.521 7 Y N 1.788 122.075 120.300 -0.022 0.000 2.315 7 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 7 Y C 1.797 177.522 175.900 -0.293 0.000 1.154 7 Y CA 1.450 59.496 58.100 -0.089 0.000 1.229 7 Y CB -1.246 37.140 38.460 -0.123 0.000 0.980 7 Y HN 0.460 nan 8.280 nan 0.000 0.540 8 S N 0.292 115.189 115.700 -1.338 0.000 2.488 8 S HA -0.253 4.217 4.470 -0.000 0.000 0.246 8 S C 1.545 175.739 174.600 -0.677 0.000 0.992 8 S CA 1.203 58.719 58.200 -1.141 0.000 0.963 8 S CB -0.928 61.703 63.200 -0.948 0.000 0.754 8 S HN 0.753 nan 8.310 nan 0.000 0.519 9 Y N 1.222 121.062 120.300 -0.767 0.000 2.114 9 Y HA -0.196 4.354 4.550 -0.000 0.000 0.282 9 Y C 1.680 177.167 175.900 -0.689 0.000 1.165 9 Y CA 1.363 58.980 58.100 -0.806 0.000 1.148 9 Y CB -0.430 37.408 38.460 -1.036 0.000 0.972 9 Y HN 0.385 nan 8.280 nan 0.000 0.504 10 W N 1.117 122.073 121.300 -0.573 0.000 3.256 10 W HA 0.104 4.764 4.660 -0.000 0.000 0.269 10 W C 0.476 176.680 176.519 -0.526 0.000 1.310 10 W CA 0.230 57.252 57.345 -0.538 0.000 1.673 10 W CB 0.035 29.347 29.460 -0.245 0.000 1.115 10 W HN 0.109 nan 8.180 nan 0.000 0.686 11 E N -1.028 118.891 120.200 -0.469 0.000 2.450 11 E HA 0.243 4.593 4.350 -0.000 0.000 0.248 11 E C 0.657 176.789 176.600 -0.780 0.000 0.930 11 E CA -0.341 55.749 56.400 -0.517 0.000 0.854 11 E CB 0.896 30.365 29.700 -0.385 0.000 1.355 11 E HN 0.058 nan 8.360 nan 0.000 0.402 12 H N -0.806 118.134 119.070 -0.216 0.000 3.622 12 H HA 0.313 4.868 4.556 -0.000 0.000 0.259 12 H C -0.314 174.816 175.328 -0.330 0.000 1.145 12 H CA 0.102 56.001 56.048 -0.249 0.000 1.178 12 H CB 1.786 31.455 29.762 -0.155 0.000 1.542 12 H HN 0.231 nan 8.280 nan 0.000 0.586 13 E N -0.119 119.962 120.200 -0.198 0.000 2.266 13 E HA 0.183 4.533 4.350 -0.000 0.000 0.268 13 E C -0.352 176.139 176.600 -0.182 0.000 0.879 13 E CA -0.581 55.691 56.400 -0.213 0.000 0.762 13 E CB 1.147 30.818 29.700 -0.049 0.000 1.199 13 E HN 0.097 nan 8.360 nan 0.000 0.422 14 W N 1.459 122.751 121.300 -0.014 0.000 2.525 14 W HA -0.070 4.590 4.660 -0.000 0.000 0.259 14 W C 1.462 177.842 176.519 -0.231 0.000 1.253 14 W CA 0.687 58.026 57.345 -0.011 0.000 1.262 14 W CB 0.340 29.879 29.460 0.132 0.000 1.122 14 W HN 0.476 nan 8.180 nan 0.000 0.607 15 S N -0.379 115.224 115.700 -0.161 0.000 2.660 15 S HA 0.495 4.965 4.470 -0.000 0.000 0.227 15 S C 0.537 175.226 174.600 0.149 0.000 0.948 15 S CA -0.374 57.537 58.200 -0.481 0.000 0.948 15 S CB -0.443 62.525 63.200 -0.387 0.000 0.779 15 S HN 0.047 nan 8.310 nan 0.000 0.487 16 A N 2.510 125.467 122.820 0.228 0.000 2.409 16 A HA 0.433 4.753 4.320 -0.000 0.000 0.262 16 A C 0.425 178.300 177.584 0.484 0.000 1.113 16 A CA -0.628 51.599 52.037 0.317 0.000 0.790 16 A CB 0.307 19.449 19.000 0.237 0.000 1.046 16 A HN 0.361 nan 8.150 nan 0.000 0.496 17 K N 2.130 122.705 120.400 0.292 0.000 2.448 17 K HA 0.066 4.386 4.320 -0.000 0.000 0.278 17 K C 0.149 176.886 176.600 0.227 0.000 1.009 17 K CA 0.251 56.592 56.287 0.089 0.000 0.995 17 K CB 0.085 32.549 32.500 -0.060 0.000 0.917 17 K HN 0.740 nan 8.250 nan 0.000 0.481 18 F N -0.517 119.496 119.950 0.105 0.000 2.746 18 F HA 0.248 4.775 4.527 -0.000 0.000 0.297 18 F C 1.597 177.398 175.800 0.001 0.000 1.113 18 F CA -0.197 57.718 58.000 -0.141 0.000 1.367 18 F CB -0.776 37.674 39.000 -0.916 0.000 1.111 18 F HN 0.553 nan 8.300 nan 0.000 0.590 19 G N 2.027 110.750 108.800 -0.129 0.000 2.505 19 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.220 19 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.220 19 G C -0.611 174.300 174.900 0.018 0.000 1.145 19 G CA 1.168 46.247 45.100 -0.034 0.000 0.761 19 G HN 0.335 nan 8.290 nan 0.000 0.571 20 P HA -0.041 nan 4.420 nan 0.000 0.220 20 P C 0.984 178.158 177.300 -0.210 0.000 1.148 20 P CA 0.672 63.683 63.100 -0.149 0.000 0.803 20 P CB -0.077 31.479 31.700 -0.240 0.000 0.782 21 Y N -0.893 119.416 120.300 0.014 0.000 2.439 21 Y HA -0.106 4.444 4.550 -0.000 0.000 0.292 21 Y C 2.238 178.131 175.900 -0.012 0.000 1.130 21 Y CA 0.462 58.549 58.100 -0.021 0.000 1.254 21 Y CB -0.859 37.660 38.460 0.099 0.000 1.000 21 Y HN -0.112 nan 8.280 nan 0.000 0.554 22 I N 0.318 120.973 120.570 0.141 0.000 2.151 22 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 22 I C 2.406 178.558 176.117 0.059 0.000 1.080 22 I CA 1.805 63.165 61.300 0.100 0.000 1.339 22 I CB -1.123 36.928 38.000 0.086 0.000 1.039 22 I HN 0.375 nan 8.210 nan 0.000 0.409 23 E N 1.114 121.323 120.200 0.014 0.000 2.046 23 E HA -0.240 4.110 4.350 -0.000 0.000 0.190 23 E C 2.306 178.903 176.600 -0.006 0.000 0.982 23 E CA 1.047 57.446 56.400 -0.002 0.000 0.800 23 E CB 0.040 29.720 29.700 -0.033 0.000 0.756 23 E HN 0.359 nan 8.360 nan 0.000 0.449 24 K N 0.457 120.821 120.400 -0.059 0.000 2.020 24 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 24 K C 2.080 178.683 176.600 0.006 0.000 1.050 24 K CA 1.802 58.036 56.287 -0.088 0.000 0.929 24 K CB -0.156 32.194 32.500 -0.250 0.000 0.714 24 K HN 0.056 nan 8.250 nan 0.000 0.443 25 V N 1.337 121.279 119.914 0.047 0.000 2.407 25 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 25 V C 2.495 178.754 176.094 0.275 0.000 1.055 25 V CA 1.935 64.343 62.300 0.181 0.000 1.049 25 V CB -0.764 31.138 31.823 0.132 0.000 0.662 25 V HN 0.528 nan 8.190 nan 0.000 0.455 26 A N -0.288 122.634 122.820 0.169 0.000 1.902 26 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 26 A C 2.269 179.933 177.584 0.132 0.000 1.181 26 A CA 1.492 53.621 52.037 0.154 0.000 0.623 26 A CB -0.359 18.699 19.000 0.096 0.000 0.818 26 A HN 0.431 nan 8.150 nan 0.000 0.443 27 K N -0.110 120.350 120.400 0.100 0.000 2.211 27 K HA 0.031 4.351 4.320 -0.000 0.000 0.203 27 K C 1.662 178.320 176.600 0.098 0.000 1.050 27 K CA 0.768 57.098 56.287 0.072 0.000 0.945 27 K CB -0.441 32.083 32.500 0.039 0.000 0.732 27 K HN 0.546 nan 8.250 nan 0.000 0.451 28 L N -0.369 120.959 121.223 0.175 0.000 2.376 28 L HA -0.028 4.312 4.340 -0.000 0.000 0.219 28 L C 1.380 178.296 176.870 0.076 0.000 1.133 28 L CA 0.876 55.840 54.840 0.207 0.000 0.816 28 L CB -0.243 42.087 42.059 0.452 0.000 0.933 28 L HN 0.435 nan 8.230 nan 0.000 0.449 29 G N -1.187 107.664 108.800 0.084 0.000 2.192 29 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.193 29 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.193 29 G C 0.152 175.012 174.900 -0.067 0.000 0.999 29 G CA -0.660 44.415 45.100 -0.043 0.000 0.659 29 G HN 0.101 nan 8.290 nan 0.000 0.503 30 F N 1.796 121.804 119.950 0.097 0.000 2.496 30 F HA 0.360 4.887 4.527 -0.000 0.000 0.344 30 F C 1.537 177.402 175.800 0.107 0.000 1.155 30 F CA 0.410 58.480 58.000 0.117 0.000 1.302 30 F CB 0.620 39.706 39.000 0.143 0.000 1.159 30 F HN -0.050 nan 8.300 nan 0.000 0.595 31 D N 1.324 121.914 120.400 0.316 0.000 2.271 31 D HA 0.137 4.777 4.640 -0.000 0.000 0.206 31 D C 0.447 176.870 176.300 0.205 0.000 0.967 31 D CA 1.201 55.326 54.000 0.209 0.000 0.867 31 D CB 0.626 41.532 40.800 0.177 0.000 0.960 31 D HN 0.228 nan 8.370 nan 0.000 0.509 32 I N 0.575 121.301 120.570 0.260 0.000 2.865 32 I HA 0.351 4.521 4.170 -0.000 0.000 0.302 32 I C -1.047 175.157 176.117 0.145 0.000 1.140 32 I CA -0.997 60.414 61.300 0.184 0.000 1.021 32 I CB 3.523 41.628 38.000 0.174 0.000 1.233 32 I HN -0.247 nan 8.210 nan 0.000 0.427 33 I N 3.754 124.379 120.570 0.091 0.000 2.466 33 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 33 I C -0.737 175.415 176.117 0.058 0.000 1.026 33 I CA -0.278 61.055 61.300 0.055 0.000 1.078 33 I CB 1.808 39.845 38.000 0.061 0.000 1.249 33 I HN 0.673 nan 8.210 nan 0.000 0.429 34 E N 6.137 126.408 120.200 0.118 0.000 2.227 34 E HA 0.473 4.823 4.350 -0.000 0.000 0.282 34 E C -1.625 175.113 176.600 0.230 0.000 1.015 34 E CA -0.501 55.990 56.400 0.152 0.000 0.823 34 E CB 1.718 31.521 29.700 0.172 0.000 1.081 34 E HN 0.509 nan 8.360 nan 0.000 0.396 35 V N 2.904 122.827 119.914 0.016 0.000 2.850 35 V HA 0.672 4.792 4.120 -0.000 0.000 0.315 35 V C -0.275 175.925 176.094 0.177 0.000 1.064 35 V CA -0.546 61.648 62.300 -0.177 0.000 0.979 35 V CB 1.771 33.046 31.823 -0.913 0.000 1.039 35 V HN 0.884 nan 8.190 nan 0.000 0.452 36 A N 2.341 125.395 122.820 0.389 0.000 2.274 36 A HA 0.689 5.009 4.320 -0.000 0.000 0.309 36 A C 0.791 178.609 177.584 0.391 0.000 1.226 36 A CA 0.137 52.475 52.037 0.501 0.000 0.853 36 A CB 1.033 20.465 19.000 0.721 0.000 1.146 36 A HN 1.325 nan 8.150 nan 0.000 0.518 37 A N 1.483 124.467 122.820 0.275 0.000 2.265 37 A HA 0.047 4.367 4.320 -0.000 0.000 0.213 37 A C 1.558 179.326 177.584 0.308 0.000 1.255 37 A CA 0.859 53.046 52.037 0.249 0.000 0.862 37 A CB -0.946 18.125 19.000 0.119 0.000 0.852 37 A HN 1.035 nan 8.150 nan 0.000 0.484 38 H N 0.641 119.866 119.070 0.258 0.000 2.325 38 H HA -0.186 4.370 4.556 -0.000 0.000 0.296 38 H C 1.675 177.099 175.328 0.161 0.000 1.053 38 H CA 2.283 58.439 56.048 0.181 0.000 1.204 38 H CB -0.509 29.345 29.762 0.153 0.000 1.383 38 H HN 0.596 nan 8.280 nan 0.000 0.532 39 H N 0.912 120.424 119.070 0.736 0.000 2.446 39 H HA -0.144 4.412 4.556 -0.000 0.000 0.296 39 H C 2.745 178.200 175.328 0.211 0.000 1.047 39 H CA 1.738 58.005 56.048 0.364 0.000 1.156 39 H CB -0.684 29.128 29.762 0.083 0.000 1.405 39 H HN 0.438 nan 8.280 nan 0.000 0.588 40 I N 0.252 121.182 120.570 0.599 0.000 3.841 40 I HA -0.510 3.660 4.170 -0.000 0.000 0.154 40 I C 1.654 177.969 176.117 0.331 0.000 0.651 40 I CA 2.097 63.739 61.300 0.570 0.000 1.061 40 I CB -0.724 37.516 38.000 0.400 0.000 0.895 40 I HN 0.406 nan 8.210 nan 0.000 0.261 41 N N 0.475 119.283 118.700 0.181 0.000 2.571 41 N HA -0.100 4.640 4.740 -0.000 0.000 0.189 41 N C 1.262 176.822 175.510 0.083 0.000 1.154 41 N CA 0.875 53.983 53.050 0.097 0.000 0.907 41 N CB -0.055 38.456 38.487 0.039 0.000 0.977 41 N HN 0.556 nan 8.380 nan 0.000 0.449 42 E N -0.460 119.778 120.200 0.065 0.000 2.473 42 E HA 0.075 4.425 4.350 -0.000 0.000 0.204 42 E C -0.189 176.394 176.600 -0.029 0.000 0.994 42 E CA -0.133 56.267 56.400 -0.000 0.000 0.945 42 E CB 0.101 29.791 29.700 -0.016 0.000 0.990 42 E HN 0.284 nan 8.360 nan 0.000 0.493 43 Y N 1.885 122.225 120.300 0.066 0.000 2.326 43 Y HA 0.049 4.599 4.550 -0.000 0.000 0.333 43 Y C 1.406 177.320 175.900 0.022 0.000 1.240 43 Y CA -0.510 57.603 58.100 0.021 0.000 1.365 43 Y CB 0.626 39.091 38.460 0.008 0.000 1.289 43 Y HN -0.199 nan 8.280 nan 0.000 0.548 44 S N -0.043 115.775 115.700 0.197 0.000 2.632 44 S HA 0.128 4.598 4.470 -0.000 0.000 0.267 44 S C 0.447 175.103 174.600 0.093 0.000 1.276 44 S CA -0.691 57.575 58.200 0.110 0.000 0.998 44 S CB 1.039 64.285 63.200 0.076 0.000 0.953 44 S HN 0.662 nan 8.310 nan 0.000 0.547 45 D N 1.427 121.865 120.400 0.063 0.000 2.158 45 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 45 D C 2.105 178.421 176.300 0.026 0.000 0.995 45 D CA 1.902 55.928 54.000 0.044 0.000 0.846 45 D CB -0.498 40.323 40.800 0.034 0.000 0.941 45 D HN 0.697 nan 8.370 nan 0.000 0.456 46 A N 0.623 123.458 122.820 0.026 0.000 1.873 46 A HA -0.198 4.122 4.320 -0.000 0.000 0.215 46 A C 2.041 179.622 177.584 -0.004 0.000 1.186 46 A CA 1.433 53.477 52.037 0.011 0.000 0.616 46 A CB -0.521 18.487 19.000 0.014 0.000 0.823 46 A HN 0.179 nan 8.150 nan 0.000 0.442 47 E N 0.013 120.217 120.200 0.007 0.000 2.038 47 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 47 E C 1.990 178.511 176.600 -0.131 0.000 1.000 47 E CA 1.362 57.740 56.400 -0.038 0.000 0.803 47 E CB -0.410 29.325 29.700 0.058 0.000 0.750 47 E HN 0.603 nan 8.360 nan 0.000 0.448 48 L N 0.619 121.776 121.223 -0.110 0.000 2.043 48 L HA -0.266 4.073 4.340 -0.000 0.000 0.212 48 L C 2.622 179.451 176.870 -0.069 0.000 1.075 48 L CA 1.206 55.975 54.840 -0.119 0.000 0.752 48 L CB -0.621 41.423 42.059 -0.024 0.000 0.891 48 L HN 0.183 nan 8.230 nan 0.000 0.432 49 A N -0.611 122.186 122.820 -0.038 0.000 1.933 49 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 49 A C 2.346 179.912 177.584 -0.030 0.000 1.175 49 A CA 2.204 54.227 52.037 -0.023 0.000 0.628 49 A CB -0.784 18.210 19.000 -0.011 0.000 0.814 49 A HN 0.410 nan 8.150 nan 0.000 0.444 50 T N 0.287 114.813 114.554 -0.047 0.000 2.777 50 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 50 T C 1.798 176.467 174.700 -0.052 0.000 1.040 50 T CA 1.487 63.559 62.100 -0.047 0.000 1.141 50 T CB -0.374 68.459 68.868 -0.059 0.000 0.868 50 T HN 0.426 nan 8.240 nan 0.000 0.444 51 I N 0.715 121.235 120.570 -0.083 0.000 2.179 51 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 51 I C 2.807 178.920 176.117 -0.007 0.000 1.088 51 I CA 1.291 62.556 61.300 -0.058 0.000 1.357 51 I CB -0.321 37.616 38.000 -0.105 0.000 1.051 51 I HN 0.133 nan 8.210 nan 0.000 0.409 52 R N 1.412 121.904 120.500 -0.012 0.000 2.083 52 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 52 R C 2.400 178.704 176.300 0.007 0.000 1.137 52 R CA 1.730 57.832 56.100 0.004 0.000 0.951 52 R CB -0.219 30.081 30.300 0.001 0.000 0.851 52 R HN 0.157 nan 8.270 nan 0.000 0.434 53 K N -0.118 120.281 120.400 -0.001 0.000 2.097 53 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 53 K C 2.105 178.708 176.600 0.004 0.000 1.049 53 K CA 1.564 57.852 56.287 0.001 0.000 0.933 53 K CB -0.167 32.331 32.500 -0.004 0.000 0.717 53 K HN 0.174 nan 8.250 nan 0.000 0.442 54 S N 0.127 115.828 115.700 0.001 0.000 2.368 54 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 54 S C 1.952 176.563 174.600 0.019 0.000 1.030 54 S CA 1.341 59.543 58.200 0.005 0.000 0.999 54 S CB -0.215 62.984 63.200 -0.000 0.000 0.844 54 S HN 0.459 nan 8.310 nan 0.000 0.459 55 A N 1.064 123.900 122.820 0.026 0.000 1.902 55 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 55 A C 2.114 179.718 177.584 0.033 0.000 1.181 55 A CA 1.877 53.936 52.037 0.036 0.000 0.623 55 A CB -0.658 18.365 19.000 0.037 0.000 0.818 55 A HN 0.623 nan 8.150 nan 0.000 0.443 56 K N -0.373 120.042 120.400 0.026 0.000 1.985 56 K HA -0.188 4.131 4.320 -0.000 0.000 0.210 56 K C 1.472 178.084 176.600 0.021 0.000 1.047 56 K CA 1.694 57.995 56.287 0.024 0.000 0.932 56 K CB -0.244 32.267 32.500 0.018 0.000 0.716 56 K HN 0.363 nan 8.250 nan 0.000 0.439 57 D N 0.592 121.002 120.400 0.016 0.000 2.190 57 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 57 D C 1.148 177.459 176.300 0.017 0.000 0.992 57 D CA 0.977 54.985 54.000 0.013 0.000 0.854 57 D CB -0.187 40.617 40.800 0.007 0.000 0.936 57 D HN 0.291 nan 8.370 nan 0.000 0.462 58 N N -0.053 118.661 118.700 0.024 0.000 2.270 58 N HA 0.069 4.809 4.740 -0.000 0.000 0.198 58 N C 0.720 176.255 175.510 0.041 0.000 1.117 58 N CA 0.374 53.442 53.050 0.031 0.000 0.845 58 N CB 0.965 39.473 38.487 0.035 0.000 0.980 58 N HN 0.083 nan 8.380 nan 0.000 0.486 59 G N 2.203 111.025 108.800 0.038 0.000 2.386 59 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.295 59 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.295 59 G C -0.169 174.766 174.900 0.059 0.000 0.979 59 G CA 0.533 45.658 45.100 0.043 0.000 1.193 59 G HN 0.455 nan 8.290 nan 0.000 0.508 60 I N -0.519 120.090 120.570 0.064 0.000 2.865 60 I HA 0.724 4.894 4.170 -0.000 0.000 0.302 60 I C -0.080 176.082 176.117 0.074 0.000 1.140 60 I CA -1.876 59.475 61.300 0.084 0.000 1.021 60 I CB 1.811 39.872 38.000 0.101 0.000 1.233 60 I HN 0.069 nan 8.210 nan 0.000 0.427 61 I N 6.117 126.737 120.570 0.084 0.000 2.498 61 I HA 0.330 4.500 4.170 -0.000 0.000 0.301 61 I C -0.994 175.162 176.117 0.065 0.000 0.984 61 I CA -0.802 60.543 61.300 0.074 0.000 1.204 61 I CB 1.648 39.696 38.000 0.081 0.000 1.362 61 I HN 0.340 nan 8.210 nan 0.000 0.471 62 L N 4.355 125.603 121.223 0.042 0.000 2.325 62 L HA 0.580 4.920 4.340 -0.000 0.000 0.278 62 L C 0.003 176.877 176.870 0.006 0.000 1.023 62 L CA 0.106 54.947 54.840 0.002 0.000 0.811 62 L CB 1.914 43.945 42.059 -0.047 0.000 1.249 62 L HN 0.563 nan 8.230 nan 0.000 0.431 63 T N 1.247 115.800 114.554 -0.002 0.000 2.906 63 T HA 0.896 5.246 4.350 -0.000 0.000 0.295 63 T C -1.177 173.508 174.700 -0.025 0.000 1.075 63 T CA -0.605 61.496 62.100 0.001 0.000 1.005 63 T CB 2.081 71.004 68.868 0.091 0.000 1.136 63 T HN 0.665 nan 8.240 nan 0.000 0.498 64 A N 0.586 123.383 122.820 -0.037 0.000 2.435 64 A HA 0.902 5.222 4.320 -0.000 0.000 0.304 64 A C -0.186 177.393 177.584 -0.007 0.000 1.064 64 A CA -0.688 51.338 52.037 -0.018 0.000 0.727 64 A CB 1.646 20.634 19.000 -0.019 0.000 1.284 64 A HN 1.021 nan 8.150 nan 0.000 0.415 65 G N 0.295 109.094 108.800 -0.002 0.000 2.452 65 G HA2 0.634 4.594 3.960 -0.000 0.000 0.324 65 G HA3 0.634 4.594 3.960 -0.000 0.000 0.324 65 G C -0.965 173.934 174.900 -0.002 0.000 1.214 65 G CA -0.480 44.587 45.100 -0.055 0.000 0.947 65 G HN 0.671 nan 8.290 nan 0.000 0.478 66 I N 0.708 121.275 120.570 -0.005 0.000 2.647 66 I HA 0.554 4.724 4.170 -0.000 0.000 0.295 66 I C 0.188 176.307 176.117 0.003 0.000 1.078 66 I CA -1.043 60.282 61.300 0.043 0.000 1.048 66 I CB 2.887 40.959 38.000 0.120 0.000 1.239 66 I HN 0.613 nan 8.210 nan 0.000 0.421 67 G N 5.324 114.129 108.800 0.009 0.000 3.114 67 G HA2 0.589 4.549 3.960 -0.000 0.000 0.320 67 G HA3 0.589 4.549 3.960 -0.000 0.000 0.320 67 G C -2.840 172.101 174.900 0.068 0.000 1.453 67 G CA -1.174 43.956 45.100 0.051 0.000 1.084 67 G HN 0.258 nan 8.290 nan 0.000 0.516 68 P HA 0.100 nan 4.420 nan 0.000 0.264 68 P C 0.704 177.993 177.300 -0.018 0.000 1.183 68 P CA 0.022 63.098 63.100 -0.041 0.000 0.763 68 P CB 0.924 32.706 31.700 0.137 0.000 0.807 69 S N 2.173 117.746 115.700 -0.212 0.000 2.645 69 S HA 0.215 4.685 4.470 -0.000 0.000 0.266 69 S C 1.035 175.509 174.600 -0.211 0.000 1.258 69 S CA -0.488 57.612 58.200 -0.166 0.000 0.990 69 S CB 0.840 63.883 63.200 -0.261 0.000 0.967 69 S HN 0.304 nan 8.310 nan 0.000 0.556 70 K N 0.225 120.421 120.400 -0.340 0.000 2.280 70 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 70 K C 1.880 178.230 176.600 -0.418 0.000 1.047 70 K CA 1.628 57.502 56.287 -0.689 0.000 0.942 70 K CB -0.541 31.597 32.500 -0.603 0.000 0.739 70 K HN 0.897 nan 8.250 nan 0.000 0.457 71 T N -1.843 112.543 114.554 -0.279 0.000 3.044 71 T HA 0.121 4.471 4.350 -0.000 0.000 0.250 71 T C 0.940 175.532 174.700 -0.180 0.000 1.081 71 T CA 0.040 62.018 62.100 -0.203 0.000 1.040 71 T CB 0.204 68.973 68.868 -0.165 0.000 0.962 71 T HN -0.006 nan 8.240 nan 0.000 0.506 72 K N 2.102 122.365 120.400 -0.229 0.000 3.239 72 K HA 0.277 4.597 4.320 -0.000 0.000 0.204 72 K C -0.631 175.895 176.600 -0.123 0.000 1.126 72 K CA -0.447 55.711 56.287 -0.215 0.000 0.948 72 K CB 0.389 32.632 32.500 -0.428 0.000 0.818 72 K HN 0.497 nan 8.250 nan 0.000 0.480 73 N N -0.924 117.762 118.700 -0.023 0.000 2.502 73 N HA 0.280 5.020 4.740 -0.000 0.000 0.280 73 N C 0.448 176.052 175.510 0.156 0.000 1.223 73 N CA -0.805 52.317 53.050 0.120 0.000 0.966 73 N CB 0.697 39.277 38.487 0.156 0.000 1.203 73 N HN -0.061 nan 8.380 nan 0.000 0.565 74 L N -0.767 120.568 121.223 0.187 0.000 2.590 74 L HA 0.209 4.549 4.340 -0.000 0.000 0.227 74 L C 1.388 178.321 176.870 0.105 0.000 1.099 74 L CA 0.181 55.102 54.840 0.133 0.000 0.872 74 L CB -0.034 42.086 42.059 0.101 0.000 1.088 74 L HN 0.759 nan 8.230 nan 0.000 0.479 75 S N -2.119 113.653 115.700 0.121 0.000 2.548 75 S HA 0.042 4.512 4.470 -0.000 0.000 0.215 75 S C 1.043 175.719 174.600 0.127 0.000 0.976 75 S CA -0.311 57.964 58.200 0.125 0.000 0.908 75 S CB 0.020 63.298 63.200 0.131 0.000 0.781 75 S HN 0.221 nan 8.310 nan 0.000 0.519 76 S N 1.289 117.052 115.700 0.105 0.000 2.563 76 S HA 0.076 4.546 4.470 -0.000 0.000 0.284 76 S C 1.043 175.677 174.600 0.058 0.000 1.331 76 S CA -0.227 58.015 58.200 0.070 0.000 1.047 76 S CB 0.773 63.981 63.200 0.014 0.000 0.859 76 S HN 0.570 nan 8.310 nan 0.000 0.514 77 E N 1.510 121.740 120.200 0.050 0.000 2.208 77 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 77 E C 0.117 176.732 176.600 0.025 0.000 0.988 77 E CA 0.439 56.864 56.400 0.043 0.000 0.828 77 E CB 0.123 29.848 29.700 0.042 0.000 0.763 77 E HN 0.714 nan 8.360 nan 0.000 0.478 78 D N -0.493 119.914 120.400 0.011 0.000 2.343 78 D HA 0.039 4.679 4.640 -0.000 0.000 0.255 78 D C 0.622 176.926 176.300 0.007 0.000 1.187 78 D CA 0.224 54.226 54.000 0.002 0.000 0.875 78 D CB 1.535 42.327 40.800 -0.014 0.000 1.136 78 D HN 0.141 nan 8.370 nan 0.000 0.469 79 A N 4.241 127.067 122.820 0.010 0.000 1.972 79 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 79 A C 2.092 179.682 177.584 0.010 0.000 1.169 79 A CA 1.815 53.860 52.037 0.013 0.000 0.635 79 A CB -0.411 18.596 19.000 0.012 0.000 0.810 79 A HN 0.674 nan 8.150 nan 0.000 0.446 80 A N -0.454 122.368 122.820 0.003 0.000 1.877 80 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 80 A C 2.215 179.798 177.584 -0.003 0.000 1.186 80 A CA 1.797 53.834 52.037 -0.001 0.000 0.620 80 A CB -0.960 18.035 19.000 -0.009 0.000 0.822 80 A HN 0.405 nan 8.150 nan 0.000 0.443 81 V N 0.226 120.133 119.914 -0.012 0.000 2.343 81 V HA -0.280 3.839 4.120 -0.000 0.000 0.247 81 V C 2.628 178.728 176.094 0.010 0.000 1.051 81 V CA 2.228 64.516 62.300 -0.020 0.000 1.036 81 V CB -0.885 30.911 31.823 -0.044 0.000 0.654 81 V HN 0.512 nan 8.190 nan 0.000 0.451 82 R N 0.133 120.648 120.500 0.025 0.000 2.096 82 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 82 R C 2.434 178.766 176.300 0.054 0.000 1.127 82 R CA 1.455 57.584 56.100 0.049 0.000 0.968 82 R CB -0.582 29.744 30.300 0.043 0.000 0.861 82 R HN 0.551 nan 8.270 nan 0.000 0.440 83 A N 1.334 124.176 122.820 0.036 0.000 1.898 83 A HA -0.070 4.249 4.320 -0.000 0.000 0.216 83 A C 2.387 179.998 177.584 0.045 0.000 1.181 83 A CA 1.576 53.634 52.037 0.035 0.000 0.620 83 A CB -0.557 18.456 19.000 0.022 0.000 0.819 83 A HN 0.375 nan 8.150 nan 0.000 0.442 84 A N -0.464 122.377 122.820 0.036 0.000 1.933 84 A HA 0.140 4.460 4.320 -0.000 0.000 0.218 84 A C 2.376 180.015 177.584 0.093 0.000 1.175 84 A CA 1.877 53.938 52.037 0.040 0.000 0.628 84 A CB -1.317 17.683 19.000 0.000 0.000 0.814 84 A HN 0.697 nan 8.150 nan 0.000 0.444 85 G N -0.276 108.587 108.800 0.105 0.000 2.421 85 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.216 85 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.216 85 G C 1.650 176.753 174.900 0.339 0.000 1.171 85 G CA 1.205 46.435 45.100 0.217 0.000 0.775 85 G HN 0.581 nan 8.290 nan 0.000 0.543 86 K N 0.564 121.087 120.400 0.206 0.000 2.097 86 K HA 0.056 4.375 4.320 -0.000 0.000 0.206 86 K C 2.749 179.399 176.600 0.083 0.000 1.049 86 K CA 1.221 57.598 56.287 0.150 0.000 0.933 86 K CB -0.283 32.254 32.500 0.061 0.000 0.717 86 K HN 0.215 nan 8.250 nan 0.000 0.442 87 A N 0.747 123.609 122.820 0.070 0.000 1.898 87 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 87 A C 1.964 179.557 177.584 0.015 0.000 1.181 87 A CA 1.269 53.315 52.037 0.015 0.000 0.620 87 A CB -0.769 18.250 19.000 0.032 0.000 0.819 87 A HN 0.541 nan 8.150 nan 0.000 0.442 88 F N -0.499 119.415 119.950 -0.060 0.000 2.102 88 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 88 F C 1.843 177.539 175.800 -0.173 0.000 1.105 88 F CA 1.601 59.524 58.000 -0.128 0.000 1.239 88 F CB -0.423 38.472 39.000 -0.175 0.000 0.991 88 F HN 0.188 nan 8.300 nan 0.000 0.474 89 F N 1.321 121.142 119.950 -0.215 0.000 2.134 89 F HA -0.122 4.404 4.527 -0.000 0.000 0.299 89 F C 2.450 178.018 175.800 -0.387 0.000 1.097 89 F CA 1.928 59.733 58.000 -0.324 0.000 1.264 89 F CB -0.763 38.183 39.000 -0.090 0.000 1.001 89 F HN 0.052 nan 8.300 nan 0.000 0.479 90 E N -0.454 119.573 120.200 -0.288 0.000 2.077 90 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 90 E C 2.315 178.679 176.600 -0.394 0.000 0.989 90 E CA 0.967 56.924 56.400 -0.738 0.000 0.800 90 E CB -0.197 28.914 29.700 -0.981 0.000 0.746 90 E HN 0.309 nan 8.360 nan 0.000 0.452 91 R N 0.519 120.852 120.500 -0.279 0.000 2.070 91 R HA -0.125 4.215 4.340 -0.000 0.000 0.233 91 R C 2.237 178.428 176.300 -0.180 0.000 1.137 91 R CA 1.958 57.955 56.100 -0.171 0.000 0.945 91 R CB -0.242 29.966 30.300 -0.154 0.000 0.845 91 R HN 0.079 nan 8.270 nan 0.000 0.430 92 T N 1.850 116.179 114.554 -0.376 0.000 2.708 92 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 92 T C 1.702 176.324 174.700 -0.131 0.000 1.037 92 T CA 1.062 62.953 62.100 -0.350 0.000 1.146 92 T CB -0.197 68.245 68.868 -0.710 0.000 0.865 92 T HN 0.053 nan 8.240 nan 0.000 0.435 93 L N 1.466 122.649 121.223 -0.067 0.000 2.042 93 L HA -0.081 4.258 4.340 -0.000 0.000 0.210 93 L C 2.737 179.680 176.870 0.122 0.000 1.076 93 L CA 1.567 56.456 54.840 0.082 0.000 0.749 93 L CB -1.457 40.727 42.059 0.209 0.000 0.893 93 L HN 0.215 nan 8.230 nan 0.000 0.432 94 S N -0.166 115.637 115.700 0.172 0.000 2.356 94 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 94 S C 1.697 176.339 174.600 0.069 0.000 1.032 94 S CA 1.315 59.611 58.200 0.159 0.000 1.005 94 S CB -0.360 62.954 63.200 0.190 0.000 0.867 94 S HN 0.500 nan 8.310 nan 0.000 0.449 95 N N 1.056 119.785 118.700 0.048 0.000 2.270 95 N HA 0.019 4.759 4.740 -0.000 0.000 0.181 95 N C 1.663 177.197 175.510 0.040 0.000 1.016 95 N CA 0.556 53.636 53.050 0.051 0.000 0.870 95 N CB -0.516 38.013 38.487 0.069 0.000 0.979 95 N HN 0.178 nan 8.380 nan 0.000 0.431 96 V N 1.553 121.479 119.914 0.021 0.000 2.427 96 V HA -0.152 3.968 4.120 -0.000 0.000 0.248 96 V C 2.318 178.383 176.094 -0.048 0.000 1.051 96 V CA 1.662 63.960 62.300 -0.003 0.000 1.048 96 V CB -0.725 31.090 31.823 -0.013 0.000 0.666 96 V HN 0.273 nan 8.190 nan 0.000 0.456 97 A N -0.390 122.401 122.820 -0.049 0.000 1.972 97 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 97 A C 2.198 179.745 177.584 -0.063 0.000 1.169 97 A CA 1.710 53.689 52.037 -0.098 0.000 0.635 97 A CB -0.379 18.585 19.000 -0.060 0.000 0.810 97 A HN 0.570 nan 8.150 nan 0.000 0.446 98 K N -0.396 119.993 120.400 -0.018 0.000 2.283 98 K HA 0.080 4.400 4.320 -0.000 0.000 0.202 98 K C 1.089 177.685 176.600 -0.007 0.000 1.048 98 K CA 0.812 57.097 56.287 -0.004 0.000 0.948 98 K CB -0.199 32.310 32.500 0.016 0.000 0.742 98 K HN 0.463 nan 8.250 nan 0.000 0.458 99 L N 0.445 121.661 121.223 -0.012 0.000 2.592 99 L HA 0.057 4.397 4.340 -0.000 0.000 0.227 99 L C -0.202 176.657 176.870 -0.019 0.000 1.127 99 L CA -0.118 54.718 54.840 -0.006 0.000 0.884 99 L CB -0.254 41.811 42.059 0.010 0.000 1.065 99 L HN 0.207 nan 8.230 nan 0.000 0.457 100 D N 1.136 121.507 120.400 -0.049 0.000 2.716 100 D HA -0.205 4.435 4.640 -0.000 0.000 0.239 100 D C -0.304 175.947 176.300 -0.082 0.000 1.125 100 D CA 0.547 54.515 54.000 -0.054 0.000 0.681 100 D CB -0.896 39.942 40.800 0.062 0.000 1.070 100 D HN 0.227 nan 8.370 nan 0.000 0.432 101 I N 0.726 121.176 120.570 -0.199 0.000 2.359 101 I HA 0.212 4.382 4.170 -0.000 0.000 0.294 101 I C 1.293 177.204 176.117 -0.343 0.000 0.987 101 I CA -0.709 60.502 61.300 -0.149 0.000 1.225 101 I CB 1.362 39.305 38.000 -0.096 0.000 1.366 101 I HN 0.168 nan 8.210 nan 0.000 0.466 102 H N 3.369 122.427 119.070 -0.021 0.000 2.893 102 H HA 0.237 4.792 4.556 -0.000 0.000 0.270 102 H C -0.379 174.922 175.328 -0.043 0.000 1.095 102 H CA 0.161 56.196 56.048 -0.023 0.000 1.186 102 H CB 1.085 30.835 29.762 -0.019 0.000 1.562 102 H HN 0.424 nan 8.280 nan 0.000 0.536 103 T N 2.880 117.429 114.554 -0.009 0.000 2.847 103 T HA 0.360 4.710 4.350 -0.000 0.000 0.291 103 T C -0.222 174.384 174.700 -0.157 0.000 0.998 103 T CA -0.427 61.607 62.100 -0.111 0.000 0.967 103 T CB 1.723 70.458 68.868 -0.223 0.000 0.954 103 T HN -0.011 nan 8.240 nan 0.000 0.441 104 I N 3.020 123.522 120.570 -0.114 0.000 2.406 104 I HA 0.691 4.861 4.170 -0.000 0.000 0.290 104 I C 0.584 176.660 176.117 -0.068 0.000 0.999 104 I CA -0.258 61.006 61.300 -0.060 0.000 1.124 104 I CB 1.466 39.484 38.000 0.030 0.000 1.289 104 I HN 0.803 nan 8.210 nan 0.000 0.441 105 G N 2.852 111.618 108.800 -0.056 0.000 2.642 105 G HA2 0.838 4.798 3.960 -0.000 0.000 0.293 105 G HA3 0.838 4.798 3.960 -0.000 0.000 0.293 105 G C -0.605 174.281 174.900 -0.022 0.000 1.341 105 G CA -0.354 44.727 45.100 -0.032 0.000 0.916 105 G HN 0.985 nan 8.290 nan 0.000 0.474 106 G N -1.549 107.223 108.800 -0.047 0.000 2.340 106 G HA2 0.496 4.456 3.960 -0.000 0.000 0.282 106 G HA3 0.496 4.456 3.960 -0.000 0.000 0.282 106 G C -0.201 174.686 174.900 -0.021 0.000 1.312 106 G CA 0.063 45.117 45.100 -0.077 0.000 0.942 106 G HN 1.863 nan 8.290 nan 0.000 0.495 107 A N 0.400 123.205 122.820 -0.025 0.000 3.118 107 A HA 0.565 4.885 4.320 -0.000 0.000 0.256 107 A C 1.771 179.382 177.584 0.044 0.000 1.667 107 A CA 0.131 52.195 52.037 0.046 0.000 1.338 107 A CB -0.999 17.964 19.000 -0.062 0.000 1.127 107 A HN 0.864 nan 8.150 nan 0.000 0.634 108 L N 0.660 121.985 121.223 0.171 0.000 2.191 108 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 108 L C 2.505 179.430 176.870 0.090 0.000 1.103 108 L CA 1.365 56.321 54.840 0.193 0.000 0.769 108 L CB -0.840 41.270 42.059 0.084 0.000 0.908 108 L HN 0.869 nan 8.230 nan 0.000 0.438 109 H N -0.969 118.033 119.070 -0.113 0.000 2.546 109 H HA 0.067 4.623 4.556 -0.000 0.000 0.277 109 H C 1.295 176.604 175.328 -0.031 0.000 1.004 109 H CA 0.885 56.856 56.048 -0.128 0.000 1.231 109 H CB -0.049 29.400 29.762 -0.521 0.000 1.382 109 H HN 0.450 nan 8.280 nan 0.000 0.580 110 S N -0.303 115.095 115.700 -0.503 0.000 4.261 110 S HA 0.436 4.906 4.470 -0.000 0.000 0.262 110 S C -1.227 173.358 174.600 -0.025 0.000 1.063 110 S CA -0.191 57.846 58.200 -0.271 0.000 1.355 110 S CB 0.476 63.369 63.200 -0.512 0.000 1.629 110 S HN 0.411 nan 8.310 nan 0.000 0.658 111 Y N -1.195 119.052 120.300 -0.089 0.000 2.588 111 Y HA 0.859 5.409 4.550 -0.000 0.000 0.343 111 Y C -1.486 174.457 175.900 0.072 0.000 1.065 111 Y CA -1.568 56.526 58.100 -0.010 0.000 1.038 111 Y CB 0.714 39.150 38.460 -0.041 0.000 1.297 111 Y HN 0.872 nan 8.280 nan 0.000 0.467 112 W N 3.416 124.695 121.300 -0.035 0.000 3.129 112 W HA 0.755 5.415 4.660 -0.000 0.000 0.333 112 W C -3.111 173.408 176.519 -0.000 0.000 1.141 112 W CA -2.127 55.166 57.345 -0.086 0.000 1.224 112 W CB 2.184 31.581 29.460 -0.106 0.000 1.393 112 W HN 0.462 nan 8.180 nan 0.000 0.499 113 P HA 0.236 nan 4.420 nan 0.000 0.278 113 P C -0.532 176.486 177.300 -0.470 0.000 1.238 113 P CA -0.264 62.169 63.100 -1.111 0.000 0.794 113 P CB 0.884 31.942 31.700 -1.070 0.000 0.955 114 I N 1.746 121.994 120.570 -0.536 0.000 2.779 114 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 114 I C 0.105 175.961 176.117 -0.435 0.000 1.134 114 I CA 0.380 61.315 61.300 -0.608 0.000 1.398 114 I CB 0.368 37.951 38.000 -0.696 0.000 1.404 114 I HN 0.295 nan 8.210 nan 0.000 0.587 115 D N 4.246 124.481 120.400 -0.276 0.000 2.461 115 D HA 0.243 4.882 4.640 -0.000 0.000 0.240 115 D C -0.665 175.499 176.300 -0.227 0.000 1.094 115 D CA -0.194 53.698 54.000 -0.179 0.000 0.868 115 D CB 0.356 41.158 40.800 0.005 0.000 1.062 115 D HN 0.367 nan 8.370 nan 0.000 0.530 116 Y N 1.808 122.115 120.300 0.012 0.000 2.477 116 Y HA 0.104 4.654 4.550 -0.000 0.000 0.303 116 Y C 2.167 178.068 175.900 0.002 0.000 1.202 116 Y CA -0.137 57.958 58.100 -0.008 0.000 1.282 116 Y CB -0.241 38.223 38.460 0.006 0.000 1.071 116 Y HN 0.345 nan 8.280 nan 0.000 0.510 117 S N -0.548 115.212 115.700 0.099 0.000 2.359 117 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 117 S C 1.057 175.693 174.600 0.059 0.000 1.035 117 S CA 1.164 59.404 58.200 0.067 0.000 1.018 117 S CB -0.104 63.115 63.200 0.031 0.000 0.876 117 S HN 0.343 nan 8.310 nan 0.000 0.448 118 Q N 0.567 120.398 119.800 0.051 0.000 2.215 118 Q HA 0.486 4.826 4.340 -0.000 0.000 0.256 118 Q C -2.617 173.413 176.000 0.050 0.000 0.972 118 Q CA -2.298 53.528 55.803 0.039 0.000 0.889 118 Q CB 0.206 28.957 28.738 0.020 0.000 1.281 118 Q HN 0.007 nan 8.270 nan 0.000 0.456 119 P HA -0.038 nan 4.420 nan 0.000 0.267 119 P C -1.087 176.227 177.300 0.023 0.000 1.195 119 P CA 0.064 63.181 63.100 0.030 0.000 0.773 119 P CB 0.458 32.171 31.700 0.022 0.000 0.837 120 V N 2.140 122.062 119.914 0.013 0.000 2.513 120 V HA 0.269 4.389 4.120 -0.000 0.000 0.299 120 V C -0.215 175.902 176.094 0.037 0.000 1.035 120 V CA -0.118 62.168 62.300 -0.024 0.000 0.889 120 V CB 1.722 33.501 31.823 -0.073 0.000 0.988 120 V HN 0.519 nan 8.190 nan 0.000 0.440 121 D N 3.514 123.962 120.400 0.080 0.000 2.462 121 D HA 0.253 4.893 4.640 -0.000 0.000 0.249 121 D C 0.719 177.160 176.300 0.235 0.000 1.117 121 D CA -0.308 53.772 54.000 0.132 0.000 0.900 121 D CB 1.234 42.101 40.800 0.112 0.000 1.039 121 D HN 0.512 nan 8.370 nan 0.000 0.516 122 K N 2.522 123.070 120.400 0.245 0.000 2.031 122 K HA -0.051 4.268 4.320 -0.000 0.000 0.205 122 K C 1.722 178.448 176.600 0.211 0.000 1.049 122 K CA 1.090 57.544 56.287 0.278 0.000 0.939 122 K CB 0.081 32.705 32.500 0.206 0.000 0.717 122 K HN 0.347 nan 8.250 nan 0.000 0.438 123 A N 0.890 123.799 122.820 0.148 0.000 1.877 123 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 123 A C 2.362 180.062 177.584 0.193 0.000 1.186 123 A CA 1.949 54.068 52.037 0.137 0.000 0.620 123 A CB -1.335 17.711 19.000 0.077 0.000 0.822 123 A HN 0.558 nan 8.150 nan 0.000 0.443 124 G N -0.114 108.783 108.800 0.161 0.000 2.433 124 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.216 124 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.216 124 G C 1.144 176.151 174.900 0.177 0.000 1.186 124 G CA 1.203 46.392 45.100 0.149 0.000 0.779 124 G HN 0.461 nan 8.290 nan 0.000 0.543 125 D N -0.526 120.001 120.400 0.211 0.000 2.144 125 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 125 D C 1.883 178.316 176.300 0.220 0.000 0.984 125 D CA 0.827 54.954 54.000 0.212 0.000 0.834 125 D CB -0.341 40.619 40.800 0.266 0.000 0.955 125 D HN 0.396 nan 8.370 nan 0.000 0.465 126 Y N 1.946 122.334 120.300 0.147 0.000 2.049 126 Y HA -0.276 4.274 4.550 -0.000 0.000 0.277 126 Y C 2.419 178.427 175.900 0.180 0.000 1.143 126 Y CA 2.217 60.434 58.100 0.195 0.000 1.115 126 Y CB -0.664 37.881 38.460 0.141 0.000 0.975 126 Y HN -0.036 nan 8.280 nan 0.000 0.487 127 A N 0.756 123.719 122.820 0.239 0.000 1.884 127 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 127 A C 2.279 179.863 177.584 0.000 0.000 1.197 127 A CA 2.548 54.644 52.037 0.097 0.000 0.637 127 A CB -0.865 18.222 19.000 0.145 0.000 0.827 127 A HN 0.628 nan 8.150 nan 0.000 0.450 128 R N -1.142 119.391 120.500 0.055 0.000 2.092 128 R HA -0.067 4.272 4.340 -0.000 0.000 0.231 128 R C 2.399 178.723 176.300 0.041 0.000 1.119 128 R CA 1.006 57.133 56.100 0.045 0.000 0.970 128 R CB -0.599 29.746 30.300 0.074 0.000 0.864 128 R HN 0.551 nan 8.270 nan 0.000 0.440 129 G N 0.579 109.429 108.800 0.085 0.000 2.402 129 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 129 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 129 G C 1.475 176.453 174.900 0.129 0.000 1.162 129 G CA 0.638 45.851 45.100 0.189 0.000 0.777 129 G HN 0.105 nan 8.290 nan 0.000 0.539 130 V N 0.963 120.755 119.914 -0.204 0.000 2.287 130 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 130 V C 2.612 178.535 176.094 -0.285 0.000 1.053 130 V CA 2.465 64.394 62.300 -0.618 0.000 1.027 130 V CB -0.502 30.881 31.823 -0.733 0.000 0.646 130 V HN 0.620 nan 8.190 nan 0.000 0.447 131 E N 0.519 120.624 120.200 -0.159 0.000 2.072 131 E HA -0.140 4.209 4.350 -0.000 0.000 0.191 131 E C 2.266 178.831 176.600 -0.059 0.000 0.985 131 E CA 1.487 57.831 56.400 -0.092 0.000 0.801 131 E CB -0.635 29.036 29.700 -0.050 0.000 0.750 131 E HN 0.504 nan 8.360 nan 0.000 0.452 132 G N 1.266 110.049 108.800 -0.028 0.000 2.440 132 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 132 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 132 G C 1.540 176.407 174.900 -0.054 0.000 1.154 132 G CA 0.897 45.987 45.100 -0.016 0.000 0.767 132 G HN 0.249 nan 8.290 nan 0.000 0.552 133 I N 1.459 122.003 120.570 -0.044 0.000 2.286 133 I HA -0.105 4.064 4.170 -0.000 0.000 0.245 133 I C 2.382 178.453 176.117 -0.076 0.000 1.104 133 I CA 1.225 62.485 61.300 -0.067 0.000 1.397 133 I CB -1.178 36.855 38.000 0.054 0.000 1.072 133 I HN 0.268 nan 8.210 nan 0.000 0.417 134 N N 1.230 119.877 118.700 -0.089 0.000 2.149 134 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 134 N C 1.978 177.461 175.510 -0.045 0.000 1.019 134 N CA 1.727 54.731 53.050 -0.078 0.000 0.857 134 N CB -0.333 38.096 38.487 -0.097 0.000 0.997 134 N HN 0.295 nan 8.380 nan 0.000 0.426 135 G N 0.454 109.229 108.800 -0.042 0.000 2.448 135 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.219 135 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.219 135 G C 1.390 176.286 174.900 -0.006 0.000 1.127 135 G CA 1.042 46.130 45.100 -0.019 0.000 0.766 135 G HN 0.608 nan 8.290 nan 0.000 0.552 136 I N -2.916 117.635 120.570 -0.031 0.000 4.018 136 I HA 0.547 4.717 4.170 -0.000 0.000 0.337 136 I C 2.380 178.521 176.117 0.040 0.000 1.327 136 I CA 0.438 61.733 61.300 -0.009 0.000 1.100 136 I CB 0.322 38.264 38.000 -0.097 0.000 1.025 136 I HN 0.019 nan 8.210 nan 0.000 0.396 137 A N 2.257 125.083 122.820 0.010 0.000 1.892 137 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 137 A C 1.902 179.520 177.584 0.056 0.000 1.188 137 A CA 2.438 54.488 52.037 0.021 0.000 0.631 137 A CB -0.682 18.316 19.000 -0.004 0.000 0.822 137 A HN 0.477 nan 8.150 nan 0.000 0.447 138 D N -1.297 119.141 120.400 0.062 0.000 2.144 138 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 138 D C 1.616 177.963 176.300 0.079 0.000 0.984 138 D CA 1.088 55.121 54.000 0.055 0.000 0.834 138 D CB -0.479 40.346 40.800 0.042 0.000 0.955 138 D HN 0.462 nan 8.370 nan 0.000 0.465 139 F N 1.850 121.798 119.950 -0.004 0.000 2.095 139 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 139 F C 2.283 178.085 175.800 0.003 0.000 1.104 139 F CA 1.685 59.687 58.000 0.003 0.000 1.232 139 F CB -0.228 38.778 39.000 0.010 0.000 0.987 139 F HN -0.055 nan 8.300 nan 0.000 0.475 140 A N -0.119 122.860 122.820 0.266 0.000 1.898 140 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 140 A C 2.242 179.861 177.584 0.059 0.000 1.181 140 A CA 1.730 53.864 52.037 0.161 0.000 0.620 140 A CB -1.182 17.889 19.000 0.119 0.000 0.819 140 A HN 0.580 nan 8.150 nan 0.000 0.442 141 N N -0.152 118.572 118.700 0.039 0.000 2.166 141 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 141 N C 0.836 176.337 175.510 -0.014 0.000 1.019 141 N CA 1.519 54.578 53.050 0.015 0.000 0.856 141 N CB -0.221 38.272 38.487 0.010 0.000 0.993 141 N HN 0.380 nan 8.380 nan 0.000 0.426 142 D N 0.824 121.186 120.400 -0.062 0.000 2.178 142 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 142 D C 1.740 177.988 176.300 -0.087 0.000 0.980 142 D CA 0.612 54.551 54.000 -0.102 0.000 0.842 142 D CB -0.013 40.668 40.800 -0.198 0.000 0.948 142 D HN 0.390 nan 8.370 nan 0.000 0.472 143 L N -0.597 120.577 121.223 -0.081 0.000 2.591 143 L HA 0.167 4.507 4.340 -0.000 0.000 0.228 143 L C 1.305 178.196 176.870 0.034 0.000 1.133 143 L CA 0.287 55.099 54.840 -0.046 0.000 0.880 143 L CB -0.069 41.959 42.059 -0.051 0.000 1.033 143 L HN 0.043 nan 8.230 nan 0.000 0.450 144 G N 1.392 110.232 108.800 0.067 0.000 2.182 144 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 144 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 144 G C -0.006 175.039 174.900 0.242 0.000 1.042 144 G CA -0.127 45.071 45.100 0.164 0.000 0.775 144 G HN 0.305 nan 8.290 nan 0.000 0.501 145 I N 0.458 121.089 120.570 0.103 0.000 2.377 145 I HA 0.314 4.484 4.170 -0.000 0.000 0.293 145 I C -0.251 175.898 176.117 0.054 0.000 0.987 145 I CA -1.018 60.322 61.300 0.068 0.000 1.185 145 I CB 1.428 39.442 38.000 0.023 0.000 1.341 145 I HN -0.026 nan 8.210 nan 0.000 0.455 146 N N 6.989 125.714 118.700 0.042 0.000 2.438 146 N HA 0.461 5.201 4.740 -0.000 0.000 0.282 146 N C -0.894 174.619 175.510 0.007 0.000 1.037 146 N CA -0.436 52.628 53.050 0.023 0.000 0.942 146 N CB 2.136 40.635 38.487 0.019 0.000 1.136 146 N HN 0.397 nan 8.380 nan 0.000 0.481 147 L N 2.209 123.438 121.223 0.010 0.000 2.257 147 L HA 0.412 4.752 4.340 -0.000 0.000 0.290 147 L C -0.334 176.540 176.870 0.007 0.000 1.044 147 L CA -0.700 54.142 54.840 0.004 0.000 0.810 147 L CB 0.770 42.822 42.059 -0.011 0.000 1.193 147 L HN 0.348 nan 8.230 nan 0.000 0.425 148 C N 4.830 124.128 119.300 -0.003 0.000 2.251 148 C HA 0.443 4.903 4.460 -0.000 0.000 0.323 148 C C 0.466 175.448 174.990 -0.013 0.000 1.241 148 C CA -0.988 58.035 59.018 0.008 0.000 1.601 148 C CB 0.097 27.852 27.740 0.025 0.000 2.251 148 C HN 0.464 nan 8.230 nan 0.000 0.488 149 I N 3.169 123.717 120.570 -0.036 0.000 2.363 149 I HA 0.170 4.340 4.170 -0.000 0.000 0.292 149 I C 0.694 176.713 176.117 -0.163 0.000 1.075 149 I CA 0.372 61.596 61.300 -0.127 0.000 1.333 149 I CB -0.220 37.634 38.000 -0.243 0.000 1.415 149 I HN 0.748 nan 8.210 nan 0.000 0.502 150 E N 5.698 125.814 120.200 -0.139 0.000 2.259 150 E HA 0.260 4.610 4.350 -0.000 0.000 0.281 150 E C -0.928 175.556 176.600 -0.193 0.000 1.037 150 E CA -0.474 55.835 56.400 -0.153 0.000 0.854 150 E CB 1.110 30.715 29.700 -0.159 0.000 1.051 150 E HN 0.365 nan 8.360 nan 0.000 0.409 151 V N 6.773 126.579 119.914 -0.180 0.000 2.432 151 V HA 0.215 4.334 4.120 -0.000 0.000 0.271 151 V C 0.242 176.200 176.094 -0.227 0.000 1.046 151 V CA -0.132 62.061 62.300 -0.178 0.000 0.945 151 V CB 0.422 32.175 31.823 -0.117 0.000 0.992 151 V HN 0.589 nan 8.190 nan 0.000 0.471 152 L N 4.026 125.100 121.223 -0.248 0.000 2.303 152 L HA 0.584 4.924 4.340 -0.000 0.000 0.266 152 L C 0.182 177.013 176.870 -0.064 0.000 1.011 152 L CA -1.069 53.506 54.840 -0.442 0.000 0.818 152 L CB 1.860 43.694 42.059 -0.375 0.000 1.326 152 L HN 0.751 nan 8.230 nan 0.000 0.435 153 N N -0.073 118.755 118.700 0.213 0.000 2.399 153 N HA 0.071 4.811 4.740 -0.000 0.000 0.250 153 N C 0.823 176.385 175.510 0.086 0.000 1.272 153 N CA -0.511 52.636 53.050 0.161 0.000 0.928 153 N CB 0.458 39.072 38.487 0.212 0.000 1.158 153 N HN 0.626 nan 8.380 nan 0.000 0.463 154 R N -0.635 119.802 120.500 -0.105 0.000 2.139 154 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 154 R C 0.790 176.992 176.300 -0.163 0.000 1.145 154 R CA 1.520 57.483 56.100 -0.228 0.000 0.976 154 R CB -0.870 29.140 30.300 -0.484 0.000 0.866 154 R HN 0.530 nan 8.270 nan 0.000 0.449 155 F N 1.420 121.477 119.950 0.179 0.000 2.502 155 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 155 F C 1.841 177.866 175.800 0.374 0.000 1.111 155 F CA 0.886 59.041 58.000 0.259 0.000 1.445 155 F CB 0.027 39.151 39.000 0.206 0.000 1.081 155 F HN 0.099 nan 8.300 nan 0.000 0.558 156 E N -1.328 119.151 120.200 0.464 0.000 2.413 156 E HA 0.091 4.441 4.350 -0.000 0.000 0.203 156 E C 0.314 177.069 176.600 0.258 0.000 0.957 156 E CA 0.057 56.683 56.400 0.378 0.000 0.950 156 E CB 0.457 30.487 29.700 0.549 0.000 0.957 156 E HN 0.149 nan 8.360 nan 0.000 0.497 157 N N -0.050 118.810 118.700 0.268 0.000 2.367 157 N HA 0.028 4.768 4.740 -0.000 0.000 0.278 157 N C -0.481 175.183 175.510 0.257 0.000 1.117 157 N CA -0.174 52.995 53.050 0.199 0.000 0.867 157 N CB 1.256 39.787 38.487 0.074 0.000 1.649 157 N HN 0.068 nan 8.380 nan 0.000 0.479 158 H N 1.070 120.244 119.070 0.172 0.000 2.652 158 H HA 0.226 4.782 4.556 -0.000 0.000 0.274 158 H C 0.794 176.182 175.328 0.100 0.000 1.021 158 H CA 0.208 56.342 56.048 0.143 0.000 1.187 158 H CB 0.289 30.183 29.762 0.220 0.000 1.505 158 H HN 0.163 nan 8.280 nan 0.000 0.530 159 V N 0.976 120.710 119.914 -0.299 0.000 2.521 159 V HA 0.112 4.232 4.120 -0.000 0.000 0.239 159 V C 1.078 177.164 176.094 -0.014 0.000 1.053 159 V CA 0.570 62.804 62.300 -0.110 0.000 1.073 159 V CB 0.163 31.944 31.823 -0.069 0.000 0.746 159 V HN 0.136 nan 8.190 nan 0.000 0.476 160 L N 1.220 122.408 121.223 -0.059 0.000 2.318 160 L HA 0.496 4.835 4.340 -0.000 0.000 0.277 160 L C 0.025 176.840 176.870 -0.092 0.000 1.008 160 L CA 0.045 54.818 54.840 -0.112 0.000 0.846 160 L CB 0.851 42.717 42.059 -0.322 0.000 1.220 160 L HN 0.163 nan 8.230 nan 0.000 0.423 161 N N 0.137 118.796 118.700 -0.069 0.000 2.181 161 N HA 0.121 4.861 4.740 -0.000 0.000 0.207 161 N C -0.120 175.346 175.510 -0.074 0.000 1.182 161 N CA 0.005 53.016 53.050 -0.066 0.000 0.893 161 N CB 1.150 39.600 38.487 -0.062 0.000 1.032 161 N HN 0.452 nan 8.380 nan 0.000 0.513 162 T N -0.757 113.754 114.554 -0.072 0.000 2.906 162 T HA 0.458 4.808 4.350 -0.000 0.000 0.295 162 T C 0.869 175.532 174.700 -0.060 0.000 1.061 162 T CA -0.584 61.474 62.100 -0.070 0.000 1.000 162 T CB 1.939 70.769 68.868 -0.063 0.000 1.103 162 T HN 0.018 nan 8.240 nan 0.000 0.486 163 A N 1.416 124.202 122.820 -0.056 0.000 1.972 163 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 163 A C 2.365 179.935 177.584 -0.023 0.000 1.169 163 A CA 2.031 54.046 52.037 -0.037 0.000 0.635 163 A CB -0.929 18.051 19.000 -0.032 0.000 0.810 163 A HN 0.910 nan 8.150 nan 0.000 0.446 164 A N -0.190 122.615 122.820 -0.026 0.000 1.898 164 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 164 A C 1.927 179.512 177.584 0.001 0.000 1.181 164 A CA 1.534 53.563 52.037 -0.014 0.000 0.620 164 A CB -0.471 18.516 19.000 -0.023 0.000 0.819 164 A HN 0.628 nan 8.150 nan 0.000 0.442 165 E N -0.641 119.554 120.200 -0.008 0.000 2.077 165 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 165 E C 2.154 178.793 176.600 0.065 0.000 0.989 165 E CA 0.789 57.201 56.400 0.019 0.000 0.800 165 E CB -0.370 29.324 29.700 -0.010 0.000 0.746 165 E HN 0.603 nan 8.360 nan 0.000 0.452 166 G N 0.999 109.800 108.800 0.000 0.000 2.418 166 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 166 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 166 G C 1.750 176.696 174.900 0.077 0.000 1.158 166 G CA 0.630 45.721 45.100 -0.014 0.000 0.771 166 G HN 0.115 nan 8.290 nan 0.000 0.545 167 V N 1.465 121.411 119.914 0.054 0.000 2.343 167 V HA -0.121 3.999 4.120 -0.000 0.000 0.247 167 V C 3.317 179.464 176.094 0.087 0.000 1.051 167 V CA 1.983 64.318 62.300 0.059 0.000 1.036 167 V CB -0.733 31.107 31.823 0.029 0.000 0.654 167 V HN 0.474 nan 8.190 nan 0.000 0.451 168 A N -0.603 122.280 122.820 0.104 0.000 1.933 168 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 168 A C 2.103 179.809 177.584 0.205 0.000 1.175 168 A CA 2.033 54.144 52.037 0.123 0.000 0.628 168 A CB -0.687 18.373 19.000 0.100 0.000 0.814 168 A HN 0.540 nan 8.150 nan 0.000 0.444 169 F N 0.700 120.725 119.950 0.124 0.000 2.075 169 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 169 F C 2.238 178.016 175.800 -0.036 0.000 1.113 169 F CA 2.076 60.113 58.000 0.061 0.000 1.218 169 F CB -0.355 38.625 39.000 -0.034 0.000 0.984 169 F HN 0.018 nan 8.300 nan 0.000 0.472 170 V N 0.532 120.573 119.914 0.212 0.000 2.469 170 V HA -0.316 3.804 4.120 -0.000 0.000 0.251 170 V C 2.331 178.411 176.094 -0.023 0.000 1.064 170 V CA 2.208 64.563 62.300 0.091 0.000 1.066 170 V CB -0.727 31.161 31.823 0.109 0.000 0.667 170 V HN 0.295 nan 8.190 nan 0.000 0.461 171 K N -0.391 120.004 120.400 -0.008 0.000 2.031 171 K HA -0.138 4.181 4.320 -0.000 0.000 0.205 171 K C 1.980 178.537 176.600 -0.070 0.000 1.049 171 K CA 1.479 57.751 56.287 -0.024 0.000 0.939 171 K CB -0.258 32.243 32.500 0.002 0.000 0.717 171 K HN 0.386 nan 8.250 nan 0.000 0.438 172 D N 0.409 120.747 120.400 -0.104 0.000 2.182 172 D HA -0.137 4.502 4.640 -0.000 0.000 0.201 172 D C 1.817 177.982 176.300 -0.224 0.000 0.986 172 D CA 0.888 54.800 54.000 -0.147 0.000 0.847 172 D CB -0.030 40.676 40.800 -0.157 0.000 0.942 172 D HN -0.051 nan 8.370 nan 0.000 0.467 173 V N 0.455 120.183 119.914 -0.310 0.000 2.343 173 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 173 V C 1.552 177.562 176.094 -0.140 0.000 1.051 173 V CA 1.314 63.451 62.300 -0.272 0.000 1.036 173 V CB -0.956 30.709 31.823 -0.263 0.000 0.654 173 V HN 0.419 nan 8.190 nan 0.000 0.451 174 G N 1.442 110.182 108.800 -0.100 0.000 2.359 174 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.298 174 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.298 174 G C -0.113 174.760 174.900 -0.045 0.000 1.030 174 G CA 0.345 45.409 45.100 -0.059 0.000 1.149 174 G HN 0.407 nan 8.290 nan 0.000 0.512 175 K N -0.272 120.106 120.400 -0.036 0.000 2.468 175 K HA 0.304 4.624 4.320 -0.000 0.000 0.252 175 K C 0.762 177.356 176.600 -0.009 0.000 0.932 175 K CA -1.039 55.234 56.287 -0.022 0.000 0.794 175 K CB 1.285 33.770 32.500 -0.024 0.000 1.241 175 K HN 0.065 nan 8.250 nan 0.000 0.428 176 N N 1.207 119.904 118.700 -0.005 0.000 2.364 176 N HA -0.144 4.595 4.740 -0.000 0.000 0.183 176 N C 0.686 176.200 175.510 0.007 0.000 1.022 176 N CA 0.943 53.993 53.050 0.001 0.000 0.883 176 N CB 0.091 38.577 38.487 -0.001 0.000 0.965 176 N HN 0.588 nan 8.380 nan 0.000 0.438 177 N N 0.140 118.845 118.700 0.009 0.000 2.321 177 N HA 0.037 4.777 4.740 -0.000 0.000 0.242 177 N C -0.858 174.663 175.510 0.018 0.000 1.141 177 N CA -0.109 52.950 53.050 0.016 0.000 0.864 177 N CB 0.277 38.776 38.487 0.019 0.000 1.100 177 N HN -0.187 nan 8.380 nan 0.000 0.510 178 V N 1.097 121.022 119.914 0.018 0.000 2.407 178 V HA 0.401 4.521 4.120 -0.000 0.000 0.291 178 V C -0.350 175.767 176.094 0.038 0.000 1.018 178 V CA -0.660 61.656 62.300 0.027 0.000 0.842 178 V CB 1.688 33.528 31.823 0.027 0.000 0.996 178 V HN 0.109 nan 8.190 nan 0.000 0.426 179 K N 3.086 123.513 120.400 0.044 0.000 2.346 179 K HA 0.757 5.077 4.320 -0.000 0.000 0.238 179 K C -0.490 176.139 176.600 0.049 0.000 1.039 179 K CA -0.782 55.537 56.287 0.052 0.000 0.861 179 K CB 2.307 34.846 32.500 0.065 0.000 1.278 179 K HN 0.283 nan 8.250 nan 0.000 0.460 183 D N -0.088 120.282 120.400 -0.051 0.000 2.788 183 D HA 0.243 4.883 4.640 -0.000 0.000 0.247 183 D C 0.857 177.168 176.300 0.018 0.000 1.236 183 D CA 0.201 54.179 54.000 -0.037 0.000 0.898 183 D CB 2.295 43.285 40.800 0.317 0.000 1.401 183 D HN 0.700 nan 8.370 nan 0.000 0.549 184 T N 1.450 115.973 114.554 -0.052 0.000 2.803 184 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 184 T C 1.870 176.694 174.700 0.206 0.000 1.052 184 T CA 0.780 62.986 62.100 0.176 0.000 1.136 184 T CB -0.485 68.498 68.868 0.192 0.000 0.864 184 T HN 0.392 nan 8.240 nan 0.000 0.467 185 F N 2.971 122.929 119.950 0.014 0.000 2.102 185 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 185 F C 1.614 177.338 175.800 -0.127 0.000 1.105 185 F CA 0.552 58.511 58.000 -0.069 0.000 1.239 185 F CB -0.547 38.349 39.000 -0.174 0.000 0.991 185 F HN 0.219 nan 8.300 nan 0.000 0.474 189 I N 0.870 121.333 120.570 -0.178 0.000 2.364 189 I HA 0.082 4.252 4.170 -0.000 0.000 0.241 189 I C 1.553 177.603 176.117 -0.113 0.000 1.082 189 I CA 0.691 61.920 61.300 -0.118 0.000 1.401 189 I CB -0.047 37.887 38.000 -0.111 0.000 1.126 189 I HN 0.059 nan 8.210 nan 0.000 0.429 190 E N 0.797 120.917 120.200 -0.134 0.000 2.158 190 E HA -0.001 4.349 4.350 -0.000 0.000 0.191 190 E C 0.489 177.003 176.600 -0.143 0.000 0.982 190 E CA 0.550 56.875 56.400 -0.125 0.000 0.823 190 E CB -0.140 29.497 29.700 -0.106 0.000 0.766 190 E HN 0.410 nan 8.360 nan 0.000 0.468 191 E N 1.226 121.298 120.200 -0.213 0.000 2.366 191 E HA -0.009 4.341 4.350 -0.000 0.000 0.266 191 E C 0.548 177.040 176.600 -0.179 0.000 1.051 191 E CA 0.008 56.273 56.400 -0.226 0.000 0.884 191 E CB 1.110 30.596 29.700 -0.358 0.000 1.006 191 E HN 0.020 nan 8.360 nan 0.000 0.417 192 D N 1.031 121.360 120.400 -0.119 0.000 2.103 192 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 192 D C 0.124 176.395 176.300 -0.048 0.000 0.978 192 D CA 0.827 54.787 54.000 -0.067 0.000 0.829 192 D CB 0.458 41.230 40.800 -0.046 0.000 0.981 192 D HN 0.220 nan 8.370 nan 0.000 0.464 193 S N -1.772 113.891 115.700 -0.062 0.000 2.575 193 S HA 0.312 4.782 4.470 -0.000 0.000 0.278 193 S C 0.134 174.725 174.600 -0.014 0.000 1.139 193 S CA -0.778 57.429 58.200 0.011 0.000 0.954 193 S CB 0.262 63.479 63.200 0.029 0.000 1.054 193 S HN 0.033 nan 8.310 nan 0.000 0.483 194 F N 3.391 123.330 119.950 -0.019 0.000 2.102 194 F HA 0.125 4.652 4.527 -0.000 0.000 0.298 194 F C 2.602 178.399 175.800 -0.004 0.000 1.105 194 F CA 1.983 59.978 58.000 -0.008 0.000 1.239 194 F CB -0.777 38.210 39.000 -0.022 0.000 0.991 194 F HN 0.784 nan 8.300 nan 0.000 0.474 195 G N -0.481 108.428 108.800 0.182 0.000 2.440 195 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 195 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 195 G C 1.352 176.273 174.900 0.035 0.000 1.154 195 G CA 1.224 46.372 45.100 0.081 0.000 0.767 195 G HN 0.222 nan 8.290 nan 0.000 0.552 196 D N 0.878 121.293 120.400 0.026 0.000 2.144 196 D HA -0.008 4.632 4.640 -0.000 0.000 0.199 196 D C 2.815 179.107 176.300 -0.012 0.000 0.984 196 D CA 1.143 55.144 54.000 0.001 0.000 0.834 196 D CB -0.414 40.383 40.800 -0.005 0.000 0.955 196 D HN 0.297 nan 8.370 nan 0.000 0.465 197 A N 0.693 123.500 122.820 -0.021 0.000 1.877 197 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 197 A C 2.376 179.950 177.584 -0.016 0.000 1.186 197 A CA 0.940 52.956 52.037 -0.035 0.000 0.620 197 A CB -0.699 18.256 19.000 -0.076 0.000 0.822 197 A HN 0.199 nan 8.150 nan 0.000 0.443 198 I N -1.509 119.058 120.570 -0.004 0.000 2.252 198 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 198 I C 2.765 178.851 176.117 -0.052 0.000 1.102 198 I CA 1.459 62.733 61.300 -0.045 0.000 1.385 198 I CB -0.259 37.696 38.000 -0.074 0.000 1.064 198 I HN 0.241 nan 8.210 nan 0.000 0.414 199 R N 0.352 120.834 120.500 -0.030 0.000 2.081 199 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 199 R C 2.338 178.627 176.300 -0.018 0.000 1.131 199 R CA 1.850 57.935 56.100 -0.024 0.000 0.960 199 R CB -0.479 29.812 30.300 -0.014 0.000 0.856 199 R HN 0.235 nan 8.270 nan 0.000 0.436 200 T N 0.109 114.653 114.554 -0.016 0.000 2.720 200 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 200 T C 1.749 176.443 174.700 -0.009 0.000 1.037 200 T CA 1.463 63.555 62.100 -0.013 0.000 1.144 200 T CB -0.316 68.542 68.868 -0.016 0.000 0.864 200 T HN 0.421 nan 8.240 nan 0.000 0.444 201 A N 0.737 123.549 122.820 -0.014 0.000 1.930 201 A HA 0.354 4.674 4.320 -0.000 0.000 0.217 201 A C 2.012 179.595 177.584 -0.002 0.000 1.175 201 A CA 1.626 53.659 52.037 -0.007 0.000 0.627 201 A CB -1.403 17.588 19.000 -0.015 0.000 0.815 201 A HN 0.686 nan 8.150 nan 0.000 0.443 202 G N -0.339 108.455 108.800 -0.011 0.000 2.684 202 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.332 202 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.332 202 G C -0.808 174.106 174.900 0.024 0.000 1.306 202 G CA 0.800 45.900 45.100 0.001 0.000 1.002 202 G HN 0.406 nan 8.290 nan 0.000 0.545 203 P HA 0.125 nan 4.420 nan 0.000 0.230 203 P C 1.784 179.112 177.300 0.047 0.000 1.158 203 P CA 0.798 63.920 63.100 0.038 0.000 0.769 203 P CB -0.076 31.638 31.700 0.023 0.000 0.807 204 L N -1.657 119.592 121.223 0.042 0.000 2.558 204 L HA 0.094 4.434 4.340 -0.000 0.000 0.225 204 L C 1.178 178.089 176.870 0.068 0.000 1.128 204 L CA -0.191 54.677 54.840 0.048 0.000 0.868 204 L CB -0.171 41.910 42.059 0.036 0.000 1.006 204 L HN 0.045 nan 8.230 nan 0.000 0.454 205 L N 0.910 122.180 121.223 0.078 0.000 2.500 205 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 205 L C 1.177 178.189 176.870 0.237 0.000 1.149 205 L CA 0.306 55.206 54.840 0.098 0.000 0.897 205 L CB 1.111 43.159 42.059 -0.017 0.000 1.178 205 L HN 0.099 nan 8.230 nan 0.000 0.473 206 G N 3.343 112.278 108.800 0.225 0.000 2.748 206 G HA2 0.002 3.962 3.960 -0.000 0.000 0.204 206 G HA3 0.002 3.962 3.960 -0.000 0.000 0.204 206 G C -0.069 175.064 174.900 0.389 0.000 1.095 206 G CA 0.030 45.282 45.100 0.253 0.000 0.775 206 G HN 0.604 nan 8.290 nan 0.000 0.531 207 H N -1.678 117.527 119.070 0.226 0.000 3.016 207 H HA 0.683 5.239 4.556 -0.000 0.000 0.362 207 H C -2.245 173.243 175.328 0.267 0.000 1.233 207 H CA -1.760 54.426 56.048 0.231 0.000 1.124 207 H CB 2.160 31.958 29.762 0.060 0.000 1.850 207 H HN -0.088 nan 8.280 nan 0.000 0.549 208 F N 1.961 121.761 119.950 -0.250 0.000 2.596 208 F HA 0.390 4.917 4.527 -0.000 0.000 0.311 208 F C -1.165 174.588 175.800 -0.078 0.000 1.116 208 F CA -0.276 57.619 58.000 -0.175 0.000 0.957 208 F CB 1.366 40.272 39.000 -0.156 0.000 1.250 208 F HN 0.642 nan 8.300 nan 0.000 0.444 209 H N 2.234 120.970 119.070 -0.557 0.000 2.495 209 H HA 0.600 5.156 4.556 -0.000 0.000 0.348 209 H C -0.638 174.438 175.328 -0.420 0.000 1.113 209 H CA -0.792 55.032 56.048 -0.373 0.000 1.195 209 H CB 2.026 31.672 29.762 -0.192 0.000 1.521 209 H HN 0.621 nan 8.280 nan 0.000 0.509 210 T N 0.893 115.403 114.554 -0.074 0.000 2.887 210 T HA 0.771 5.121 4.350 -0.000 0.000 0.288 210 T C 0.139 174.905 174.700 0.110 0.000 1.021 210 T CA -0.868 61.283 62.100 0.085 0.000 1.000 210 T CB 2.286 71.270 68.868 0.192 0.000 1.034 210 T HN 0.809 nan 8.240 nan 0.000 0.467 211 G N 1.024 109.990 108.800 0.276 0.000 2.387 211 G HA2 0.491 4.451 3.960 -0.000 0.000 0.294 211 G HA3 0.491 4.451 3.960 -0.000 0.000 0.294 211 G C -1.351 173.739 174.900 0.316 0.000 1.509 211 G CA -0.851 44.365 45.100 0.194 0.000 0.806 211 G HN 0.683 nan 8.290 nan 0.000 0.546 212 E N -0.030 120.318 120.200 0.247 0.000 2.385 212 E HA 0.291 4.641 4.350 -0.000 0.000 0.254 212 E C 1.975 178.715 176.600 0.233 0.000 1.228 212 E CA 0.254 56.792 56.400 0.231 0.000 0.956 212 E CB 1.137 30.941 29.700 0.173 0.000 1.116 212 E HN 0.584 nan 8.360 nan 0.000 0.507 213 S N 0.786 116.598 115.700 0.187 0.000 2.400 213 S HA -0.224 4.246 4.470 -0.000 0.000 0.232 213 S C 0.985 175.797 174.600 0.353 0.000 1.025 213 S CA 1.772 60.117 58.200 0.243 0.000 0.993 213 S CB -0.316 62.963 63.200 0.131 0.000 0.808 213 S HN 0.533 nan 8.310 nan 0.000 0.478 214 N N 0.514 119.344 118.700 0.216 0.000 2.251 214 N HA 0.219 4.959 4.740 -0.000 0.000 0.217 214 N C 0.124 175.666 175.510 0.053 0.000 1.124 214 N CA -0.333 52.815 53.050 0.164 0.000 0.843 214 N CB -0.140 38.410 38.487 0.106 0.000 1.024 214 N HN 0.268 nan 8.380 nan 0.000 0.501 215 R N -1.075 119.447 120.500 0.036 0.000 3.862 215 R HA -0.140 4.200 4.340 -0.000 0.000 0.398 215 R C -0.449 175.831 176.300 -0.032 0.000 1.110 215 R CA 0.341 56.400 56.100 -0.067 0.000 1.010 215 R CB -2.245 27.952 30.300 -0.171 0.000 1.613 215 R HN 0.494 nan 8.270 nan 0.000 0.530 216 R N 0.446 120.949 120.500 0.004 0.000 2.652 216 R HA 0.362 4.701 4.340 -0.000 0.000 0.271 216 R C 1.000 177.265 176.300 -0.057 0.000 1.129 216 R CA 0.068 56.157 56.100 -0.018 0.000 1.200 216 R CB 0.488 30.790 30.300 0.002 0.000 1.146 216 R HN 0.076 nan 8.270 nan 0.000 0.581 217 V N -0.339 119.507 119.914 -0.114 0.000 2.843 217 V HA 0.186 4.306 4.120 -0.000 0.000 0.305 217 V C -2.235 173.769 176.094 -0.151 0.000 1.065 217 V CA -1.778 60.411 62.300 -0.186 0.000 1.116 217 V CB 0.241 31.920 31.823 -0.239 0.000 0.968 217 V HN 0.565 nan 8.190 nan 0.000 0.487 218 P HA 0.315 nan 4.420 nan 0.000 0.262 218 P C 0.956 177.834 177.300 -0.704 0.000 1.182 218 P CA 1.756 64.643 63.100 -0.356 0.000 0.761 218 P CB 0.689 32.078 31.700 -0.518 0.000 0.795 219 G N 2.851 111.109 108.800 -0.903 0.000 2.238 219 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 219 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 219 G C 1.151 175.735 174.900 -0.526 0.000 0.996 219 G CA -0.249 43.955 45.100 -1.493 0.000 0.632 219 G HN 0.454 nan 8.290 nan 0.000 0.503 220 K N 1.125 121.380 120.400 -0.242 0.000 2.365 220 K HA 0.254 4.574 4.320 -0.000 0.000 0.197 220 K C 1.479 178.074 176.600 -0.009 0.000 1.042 220 K CA 1.075 57.301 56.287 -0.101 0.000 0.987 220 K CB 0.396 32.859 32.500 -0.061 0.000 0.779 220 K HN 0.620 nan 8.250 nan 0.000 0.484 221 G N 0.878 109.719 108.800 0.068 0.000 3.251 221 G HA2 0.418 4.378 3.960 -0.000 0.000 0.248 221 G HA3 0.418 4.378 3.960 -0.000 0.000 0.248 221 G C -0.662 174.303 174.900 0.108 0.000 1.320 221 G CA -0.761 44.394 45.100 0.091 0.000 0.982 221 G HN 0.133 nan 8.290 nan 0.000 0.575 225 W N 0.269 121.572 121.300 0.005 0.000 2.321 225 W HA -0.206 4.454 4.660 -0.000 0.000 0.306 225 W C 2.552 179.082 176.519 0.019 0.000 1.217 225 W CA 1.473 58.857 57.345 0.064 0.000 1.257 225 W CB -0.471 29.112 29.460 0.205 0.000 1.145 225 W HN 0.517 nan 8.180 nan 0.000 0.509 226 H N 0.686 119.843 119.070 0.144 0.000 2.321 226 H HA -0.200 4.356 4.556 -0.000 0.000 0.300 226 H C 2.088 177.427 175.328 0.018 0.000 1.087 226 H CA 2.189 58.261 56.048 0.040 0.000 1.319 226 H CB -0.260 29.506 29.762 0.007 0.000 1.379 226 H HN 0.273 nan 8.280 nan 0.000 0.501 227 E N 0.380 120.581 120.200 0.002 0.000 2.051 227 E HA -0.140 4.209 4.350 -0.000 0.000 0.192 227 E C 2.567 179.142 176.600 -0.042 0.000 0.991 227 E CA 1.239 57.616 56.400 -0.038 0.000 0.799 227 E CB -0.047 29.652 29.700 -0.003 0.000 0.748 227 E HN 0.519 nan 8.360 nan 0.000 0.449 228 I N 0.679 121.247 120.570 -0.003 0.000 2.208 228 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 228 I C 2.558 178.699 176.117 0.040 0.000 1.097 228 I CA 1.302 62.649 61.300 0.078 0.000 1.363 228 I CB -0.525 37.588 38.000 0.188 0.000 1.051 228 I HN 0.252 nan 8.210 nan 0.000 0.413 229 G N 0.743 109.559 108.800 0.026 0.000 2.418 229 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 229 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 229 G C 1.531 176.370 174.900 -0.103 0.000 1.158 229 G CA 0.389 45.470 45.100 -0.031 0.000 0.771 229 G HN 0.142 nan 8.290 nan 0.000 0.545 230 L N 1.278 122.395 121.223 -0.178 0.000 2.083 230 L HA 0.120 4.460 4.340 -0.000 0.000 0.209 230 L C 3.190 180.006 176.870 -0.090 0.000 1.083 230 L CA 1.476 56.220 54.840 -0.160 0.000 0.752 230 L CB -0.930 41.005 42.059 -0.207 0.000 0.899 230 L HN 0.290 nan 8.230 nan 0.000 0.433 231 A N -0.802 121.973 122.820 -0.074 0.000 1.873 231 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 231 A C 2.294 179.828 177.584 -0.084 0.000 1.186 231 A CA 1.362 53.362 52.037 -0.060 0.000 0.616 231 A CB -0.701 18.276 19.000 -0.039 0.000 0.823 231 A HN 0.363 nan 8.150 nan 0.000 0.442 232 L N -1.369 119.783 121.223 -0.118 0.000 2.083 232 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 232 L C 2.835 179.691 176.870 -0.023 0.000 1.083 232 L CA 1.550 56.310 54.840 -0.133 0.000 0.752 232 L CB -0.405 41.555 42.059 -0.164 0.000 0.899 232 L HN 0.289 nan 8.230 nan 0.000 0.433 233 R N -0.078 120.405 120.500 -0.029 0.000 2.075 233 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 233 R C 1.996 178.287 176.300 -0.015 0.000 1.126 233 R CA 1.192 57.284 56.100 -0.014 0.000 0.963 233 R CB -0.292 29.989 30.300 -0.031 0.000 0.858 233 R HN 0.261 nan 8.270 nan 0.000 0.435 234 D N 0.515 120.898 120.400 -0.028 0.000 2.133 234 D HA -0.174 4.466 4.640 -0.000 0.000 0.195 234 D C 1.545 177.839 176.300 -0.010 0.000 0.997 234 D CA 1.566 55.553 54.000 -0.021 0.000 0.840 234 D CB -0.110 40.675 40.800 -0.025 0.000 0.947 234 D HN 0.424 nan 8.370 nan 0.000 0.452 235 I N -2.650 117.914 120.570 -0.008 0.000 3.810 235 I HA 0.110 4.280 4.170 -0.000 0.000 0.322 235 I C -0.481 175.658 176.117 0.037 0.000 1.288 235 I CA -0.115 61.190 61.300 0.009 0.000 1.143 235 I CB -0.186 37.814 38.000 -0.001 0.000 1.012 235 I HN -0.220 nan 8.210 nan 0.000 0.423 236 N N 1.412 120.131 118.700 0.032 0.000 2.727 236 N HA -0.304 4.436 4.740 -0.000 0.000 0.249 236 N C -0.370 175.174 175.510 0.056 0.000 1.048 236 N CA 0.763 53.831 53.050 0.030 0.000 0.714 236 N CB -1.811 36.682 38.487 0.010 0.000 0.959 236 N HN 0.668 nan 8.380 nan 0.000 0.544 237 Y N 1.686 121.948 120.300 -0.063 0.000 2.569 237 Y HA 0.096 4.646 4.550 -0.000 0.000 0.332 237 Y C 1.644 177.514 175.900 -0.050 0.000 1.120 237 Y CA 0.902 58.959 58.100 -0.070 0.000 1.416 237 Y CB 0.457 38.841 38.460 -0.127 0.000 1.210 237 Y HN 0.211 nan 8.280 nan 0.000 0.528 238 T N 1.867 116.107 114.554 -0.524 0.000 3.200 238 T HA 0.410 4.760 4.350 -0.000 0.000 0.284 238 T C 0.812 175.155 174.700 -0.595 0.000 1.009 238 T CA -0.008 61.843 62.100 -0.414 0.000 0.907 238 T CB -0.276 68.470 68.868 -0.203 0.000 1.120 238 T HN 0.711 nan 8.240 nan 0.000 0.534 239 G N 1.397 109.408 108.800 -1.315 0.000 2.504 239 G HA2 0.630 4.589 3.960 -0.000 0.000 0.257 239 G HA3 0.630 4.589 3.960 -0.000 0.000 0.257 239 G C -0.078 174.618 174.900 -0.340 0.000 1.451 239 G CA -0.469 44.140 45.100 -0.817 0.000 1.059 239 G HN 0.687 nan 8.290 nan 0.000 0.550 240 A N -1.757 121.115 122.820 0.086 0.000 2.295 240 A HA 0.628 4.948 4.320 -0.000 0.000 0.318 240 A C -0.803 176.934 177.584 0.255 0.000 1.134 240 A CA -0.414 51.724 52.037 0.168 0.000 0.827 240 A CB 1.643 20.814 19.000 0.285 0.000 1.136 240 A HN 0.817 nan 8.150 nan 0.000 0.493 241 V N 4.321 124.292 119.914 0.095 0.000 2.325 241 V HA 0.290 4.410 4.120 -0.000 0.000 0.280 241 V C -0.460 175.701 176.094 0.112 0.000 1.016 241 V CA -0.362 62.027 62.300 0.149 0.000 0.818 241 V CB 0.594 32.440 31.823 0.038 0.000 1.019 241 V HN 0.709 nan 8.190 nan 0.000 0.434 245 P HA 0.307 nan 4.420 nan 0.000 0.284 245 P C -0.838 176.086 177.300 -0.626 0.000 1.253 245 P CA -0.308 62.497 63.100 -0.491 0.000 0.800 245 P CB 0.373 31.806 31.700 -0.445 0.000 0.961 246 F N 1.830 121.716 119.950 -0.106 0.000 2.646 246 F HA 0.146 4.673 4.527 -0.000 0.000 0.364 246 F C 0.962 176.687 175.800 -0.125 0.000 1.137 246 F CA -0.541 57.383 58.000 -0.126 0.000 1.085 246 F CB 1.444 40.350 39.000 -0.157 0.000 1.331 246 F HN 0.086 nan 8.300 nan 0.000 0.472 247 V N -1.336 118.586 119.914 0.013 0.000 3.477 247 V HA 0.426 4.546 4.120 -0.000 0.000 0.297 247 V C 0.261 176.329 176.094 -0.043 0.000 1.433 247 V CA -0.038 62.251 62.300 -0.018 0.000 1.052 247 V CB -0.018 31.795 31.823 -0.016 0.000 0.895 247 V HN 0.259 nan 8.190 nan 0.000 0.438 248 K N 2.756 123.121 120.400 -0.057 0.000 2.207 248 K HA 0.564 4.883 4.320 -0.000 0.000 0.255 248 K C 0.209 176.817 176.600 0.012 0.000 0.941 248 K CA 0.137 56.411 56.287 -0.021 0.000 0.825 248 K CB 2.219 34.702 32.500 -0.028 0.000 1.119 248 K HN 0.547 nan 8.250 nan 0.000 0.430 249 T N -1.757 112.812 114.554 0.026 0.000 2.816 249 T HA 0.661 5.011 4.350 -0.000 0.000 0.282 249 T C 0.561 175.272 174.700 0.019 0.000 0.993 249 T CA -0.129 61.979 62.100 0.013 0.000 0.994 249 T CB 1.172 70.062 68.868 0.038 0.000 1.025 249 T HN 0.779 nan 8.240 nan 0.000 0.529 250 G N -1.018 107.777 108.800 -0.008 0.000 2.712 250 G HA2 0.453 4.413 3.960 -0.000 0.000 0.686 250 G HA3 0.453 4.413 3.960 -0.000 0.000 0.686 250 G C 0.232 175.101 174.900 -0.052 0.000 1.181 250 G CA -0.161 44.909 45.100 -0.050 0.000 0.762 250 G HN 2.566 nan 8.290 nan 0.000 0.641 251 G N -0.319 108.438 108.800 -0.072 0.000 2.750 251 G HA2 0.145 4.104 3.960 -0.000 0.000 0.228 251 G HA3 0.145 4.104 3.960 -0.000 0.000 0.228 251 G C 1.105 175.943 174.900 -0.104 0.000 1.367 251 G CA 0.725 45.780 45.100 -0.075 0.000 0.871 251 G HN 2.012 nan 8.290 nan 0.000 0.560 252 T N 0.311 114.781 114.554 -0.140 0.000 2.821 252 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 252 T C 2.534 177.042 174.700 -0.319 0.000 1.046 252 T CA 1.733 63.743 62.100 -0.151 0.000 1.139 252 T CB -0.199 68.612 68.868 -0.096 0.000 0.871 252 T HN 0.449 nan 8.240 nan 0.000 0.454 253 I N 1.130 121.336 120.570 -0.607 0.000 2.179 253 I HA -0.134 4.035 4.170 -0.000 0.000 0.242 253 I C 2.928 178.801 176.117 -0.408 0.000 1.088 253 I CA 1.385 62.188 61.300 -0.829 0.000 1.357 253 I CB -0.835 36.649 38.000 -0.860 0.000 1.051 253 I HN 0.315 nan 8.210 nan 0.000 0.409 254 G N 0.577 109.215 108.800 -0.270 0.000 2.469 254 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 254 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 254 G C 1.763 176.481 174.900 -0.303 0.000 1.150 254 G CA 1.298 46.262 45.100 -0.227 0.000 0.763 254 G HN 0.529 nan 8.290 nan 0.000 0.561 255 S N 0.026 115.612 115.700 -0.190 0.000 2.446 255 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 255 S C 1.672 176.184 174.600 -0.147 0.000 1.016 255 S CA 1.191 59.304 58.200 -0.145 0.000 0.943 255 S CB 0.030 63.251 63.200 0.035 0.000 0.786 255 S HN 0.238 nan 8.310 nan 0.000 0.508 256 D N 1.808 122.156 120.400 -0.086 0.000 2.162 256 D HA 0.101 4.741 4.640 -0.000 0.000 0.203 256 D C 1.676 177.957 176.300 -0.032 0.000 0.967 256 D CA 0.705 54.687 54.000 -0.030 0.000 0.840 256 D CB -0.094 40.862 40.800 0.261 0.000 0.972 256 D HN 0.351 nan 8.370 nan 0.000 0.482 257 I N 0.192 120.696 120.570 -0.110 0.000 3.419 257 I HA -0.029 4.141 4.170 -0.000 0.000 0.286 257 I C 0.072 175.976 176.117 -0.354 0.000 1.268 257 I CA 0.296 61.465 61.300 -0.219 0.000 1.414 257 I CB -0.569 37.097 38.000 -0.556 0.000 1.074 257 I HN -0.109 nan 8.210 nan 0.000 0.457 258 K N 0.383 120.443 120.400 -0.567 0.000 3.239 258 K HA -0.116 4.204 4.320 -0.000 0.000 0.270 258 K C -0.500 175.353 176.600 -1.246 0.000 1.049 258 K CA 0.162 55.754 56.287 -1.159 0.000 0.769 258 K CB -2.125 29.993 32.500 -0.636 0.000 1.305 258 K HN 0.055 nan 8.250 nan 0.000 0.469 259 V N 0.932 120.327 119.914 -0.865 0.000 2.267 259 V HA 0.103 4.223 4.120 -0.000 0.000 0.254 259 V C 1.091 176.981 176.094 -0.341 0.000 1.144 259 V CA -0.264 61.753 62.300 -0.473 0.000 0.992 259 V CB -0.243 31.438 31.823 -0.238 0.000 1.199 259 V HN 0.508 nan 8.190 nan 0.000 0.493 260 W N 3.832 125.127 121.300 -0.009 0.000 3.047 260 W HA 0.189 4.849 4.660 -0.000 0.000 0.250 260 W C 1.145 177.659 176.519 -0.007 0.000 1.314 260 W CA -0.760 56.578 57.345 -0.011 0.000 1.540 260 W CB 0.284 29.737 29.460 -0.012 0.000 1.127 260 W HN 0.507 nan 8.180 nan 0.000 0.679 261 R N 0.310 120.907 120.500 0.162 0.000 2.668 261 R HA 0.301 4.641 4.340 -0.000 0.000 0.272 261 R C -1.597 174.734 176.300 0.051 0.000 1.019 261 R CA -0.952 55.210 56.100 0.104 0.000 0.894 261 R CB 1.098 31.458 30.300 0.100 0.000 1.228 261 R HN -0.233 nan 8.270 nan 0.000 0.460 262 D N 1.766 122.189 120.400 0.038 0.000 2.425 262 D HA 0.114 4.754 4.640 -0.000 0.000 0.247 262 D C 0.077 176.387 176.300 0.016 0.000 1.147 262 D CA -0.130 53.881 54.000 0.019 0.000 0.879 262 D CB 0.872 41.681 40.800 0.015 0.000 1.179 262 D HN 0.584 nan 8.370 nan 0.000 0.456 263 L N 2.770 123.996 121.223 0.005 0.000 3.069 263 L HA 0.116 4.456 4.340 -0.000 0.000 0.271 263 L C 1.473 178.344 176.870 0.001 0.000 1.201 263 L CA -0.067 54.778 54.840 0.008 0.000 1.015 263 L CB 0.213 42.278 42.059 0.009 0.000 1.371 263 L HN 0.460 nan 8.230 nan 0.000 0.574 264 S N -1.376 114.319 115.700 -0.009 0.000 2.535 264 S HA 0.164 4.634 4.470 -0.000 0.000 0.214 264 S C 1.446 176.043 174.600 -0.005 0.000 0.980 264 S CA 0.430 58.621 58.200 -0.016 0.000 0.907 264 S CB 0.483 63.654 63.200 -0.050 0.000 0.790 264 S HN 0.430 nan 8.310 nan 0.000 0.510 265 G N 0.954 109.755 108.800 0.001 0.000 2.182 265 G HA2 0.124 4.084 3.960 -0.000 0.000 0.248 265 G HA3 0.124 4.084 3.960 -0.000 0.000 0.248 265 G C 0.959 175.862 174.900 0.005 0.000 1.042 265 G CA 0.135 45.239 45.100 0.006 0.000 0.775 265 G HN 1.803 nan 8.290 nan 0.000 0.501 266 G N -1.372 107.430 108.800 0.003 0.000 2.225 266 G HA2 0.154 4.114 3.960 -0.000 0.000 0.267 266 G HA3 0.154 4.114 3.960 -0.000 0.000 0.267 266 G C 0.864 175.766 174.900 0.004 0.000 1.024 266 G CA 1.104 46.206 45.100 0.004 0.000 0.784 266 G HN 2.374 nan 8.290 nan 0.000 0.507 267 A N 0.494 123.312 122.820 -0.002 0.000 2.520 267 A HA 0.483 4.803 4.320 -0.000 0.000 0.245 267 A C 0.903 178.491 177.584 0.007 0.000 1.072 267 A CA 0.628 52.666 52.037 0.002 0.000 0.761 267 A CB 0.285 19.281 19.000 -0.008 0.000 1.004 267 A HN 0.845 nan 8.150 nan 0.000 0.499 268 D N 1.841 122.255 120.400 0.024 0.000 2.433 268 D HA 0.205 4.845 4.640 -0.000 0.000 0.255 268 D C 1.261 177.596 176.300 0.059 0.000 1.226 268 D CA -0.643 53.378 54.000 0.036 0.000 1.015 268 D CB 0.258 41.079 40.800 0.036 0.000 1.091 268 D HN 0.362 nan 8.370 nan 0.000 0.527 269 I N 0.243 120.863 120.570 0.083 0.000 2.118 269 I HA -0.339 3.830 4.170 -0.000 0.000 0.241 269 I C 2.562 178.778 176.117 0.165 0.000 1.070 269 I CA 2.003 63.392 61.300 0.148 0.000 1.327 269 I CB -0.612 37.467 38.000 0.130 0.000 1.034 269 I HN 0.538 nan 8.210 nan 0.000 0.405 270 A N 0.447 123.333 122.820 0.110 0.000 1.958 270 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 270 A C 1.651 179.306 177.584 0.119 0.000 1.178 270 A CA 1.542 53.643 52.037 0.107 0.000 0.642 270 A CB -0.433 18.607 19.000 0.067 0.000 0.816 270 A HN 0.277 nan 8.150 nan 0.000 0.453 274 E N 1.103 121.417 120.200 0.189 0.000 2.077 274 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 274 E C 0.786 177.445 176.600 0.098 0.000 0.989 274 E CA 1.505 57.976 56.400 0.118 0.000 0.800 274 E CB 0.159 29.907 29.700 0.080 0.000 0.746 274 E HN 0.095 nan 8.360 nan 0.000 0.452 275 D N 0.305 120.768 120.400 0.105 0.000 2.117 275 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 275 D C 1.835 178.155 176.300 0.033 0.000 0.987 275 D CA 1.438 55.471 54.000 0.055 0.000 0.829 275 D CB -0.354 40.486 40.800 0.067 0.000 0.961 275 D HN 0.315 nan 8.370 nan 0.000 0.460 276 A N 0.877 123.758 122.820 0.101 0.000 1.877 276 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 276 A C 2.207 179.883 177.584 0.154 0.000 1.186 276 A CA 1.837 53.936 52.037 0.104 0.000 0.620 276 A CB -0.563 18.597 19.000 0.265 0.000 0.822 276 A HN 0.146 nan 8.150 nan 0.000 0.443 277 R N -0.219 120.371 120.500 0.149 0.000 2.091 277 R HA -0.166 4.174 4.340 -0.000 0.000 0.238 277 R C 1.829 178.107 176.300 -0.037 0.000 1.136 277 R CA 1.930 58.044 56.100 0.024 0.000 0.959 277 R CB -0.286 30.051 30.300 0.061 0.000 0.856 277 R HN 0.537 nan 8.270 nan 0.000 0.437 278 N N 0.297 118.994 118.700 -0.006 0.000 2.142 278 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 278 N C 1.547 177.043 175.510 -0.023 0.000 1.023 278 N CA 1.468 54.507 53.050 -0.018 0.000 0.852 278 N CB -0.357 38.120 38.487 -0.016 0.000 0.998 278 N HN 0.336 nan 8.380 nan 0.000 0.424 279 A N 1.497 124.284 122.820 -0.055 0.000 1.972 279 A HA -0.050 4.270 4.320 -0.000 0.000 0.219 279 A C 2.249 179.821 177.584 -0.020 0.000 1.169 279 A CA 0.689 52.677 52.037 -0.082 0.000 0.635 279 A CB -0.576 18.345 19.000 -0.132 0.000 0.810 279 A HN 0.253 nan 8.150 nan 0.000 0.446 280 L N -0.746 120.426 121.223 -0.084 0.000 2.005 280 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 280 L C 2.922 179.661 176.870 -0.218 0.000 1.072 280 L CA 1.648 56.351 54.840 -0.228 0.000 0.744 280 L CB -0.669 41.055 42.059 -0.558 0.000 0.895 280 L HN 0.432 nan 8.230 nan 0.000 0.433 281 A N -0.250 122.485 122.820 -0.142 0.000 1.883 281 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 281 A C 2.127 179.696 177.584 -0.025 0.000 1.186 281 A CA 1.898 53.872 52.037 -0.105 0.000 0.624 281 A CB -1.082 17.873 19.000 -0.076 0.000 0.822 281 A HN 0.541 nan 8.150 nan 0.000 0.444 282 F N 1.473 121.353 119.950 -0.116 0.000 2.069 282 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 282 F C 2.573 178.302 175.800 -0.117 0.000 1.113 282 F CA 2.203 60.158 58.000 -0.076 0.000 1.214 282 F CB -0.405 38.505 39.000 -0.150 0.000 0.978 282 F HN 0.205 nan 8.300 nan 0.000 0.474 283 S N 0.371 116.042 115.700 -0.049 0.000 2.382 283 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 283 S C 1.951 176.399 174.600 -0.253 0.000 1.027 283 S CA 1.322 59.422 58.200 -0.167 0.000 0.991 283 S CB -0.375 62.801 63.200 -0.039 0.000 0.823 283 S HN 0.398 nan 8.310 nan 0.000 0.469 284 R N -0.274 119.999 120.500 -0.378 0.000 2.092 284 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 284 R C 2.025 178.293 176.300 -0.053 0.000 1.119 284 R CA 1.237 57.158 56.100 -0.297 0.000 0.970 284 R CB -0.336 29.794 30.300 -0.283 0.000 0.864 284 R HN 0.381 nan 8.270 nan 0.000 0.440 285 F N 0.615 120.420 119.950 -0.241 0.000 2.163 285 F HA -0.079 4.448 4.527 -0.000 0.000 0.297 285 F C 1.860 177.527 175.800 -0.221 0.000 1.094 285 F CA 0.961 58.839 58.000 -0.203 0.000 1.290 285 F CB -0.116 38.762 39.000 -0.202 0.000 1.017 285 F HN -0.297 nan 8.300 nan 0.000 0.483 286 V N 0.193 119.844 119.914 -0.437 0.000 2.500 286 V HA -0.156 3.963 4.120 -0.000 0.000 0.243 286 V C 2.231 178.185 176.094 -0.233 0.000 1.039 286 V CA 1.439 63.446 62.300 -0.488 0.000 1.053 286 V CB -0.330 31.079 31.823 -0.691 0.000 0.695 286 V HN 0.267 nan 8.190 nan 0.000 0.463 287 L N -0.195 120.954 121.223 -0.123 0.000 2.354 287 L HA 0.496 4.836 4.340 -0.000 0.000 0.212 287 L C 1.085 177.985 176.870 0.049 0.000 1.091 287 L CA 0.863 55.719 54.840 0.026 0.000 0.828 287 L CB -0.433 41.728 42.059 0.169 0.000 0.973 287 L HN 0.516 nan 8.230 nan 0.000 0.461 288 G N -0.715 108.115 108.800 0.050 0.000 2.587 288 G HA2 0.338 4.298 3.960 -0.000 0.000 0.686 288 G HA3 0.338 4.298 3.960 -0.000 0.000 0.686 288 G C -0.374 174.643 174.900 0.195 0.000 1.236 288 G CA -0.583 44.564 45.100 0.078 0.000 0.820 288 G HN 0.588 nan 8.290 nan 0.000 0.645 289 G N 0.000 108.886 108.800 0.143 0.000 5.446 289 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 289 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 289 G CA 0.000 45.211 45.100 0.185 0.000 0.502 289 G HN 0.000 nan 8.290 nan 0.000 0.925