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 3hj1_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHMNVAKREF IRGMMAHYRA SLPPPEHSVV IHELQKRVLD IGMLAVNKAH DATA SEQUENCE VELFGSHVSG FCTPHSDADI SLTYRNFSPW LQGMERVDEQ NNKRMTRFGK DATA SEQUENCE EASAMGMEDV RYIRARIPVV QFTDGVTGIH CDVSIGNIGG VENSKILCAI DATA SEQUENCE RQVFPDFYGA YIHLVKAWGK AREVIAPERS TFNSFTVTTM ALMVLQELGL DATA SEQUENCE LPVFSKPTGE FGELTVADAE MLLQEFKLPP IYDSLHDDDE KLGEAVFFCL DATA SEQUENCE QRFAEYYAKY DFSAGTVSLI HPRRHRTVYE RVVRRHLELL GSRKRLEWEK DATA SEQUENCE HIAEHKEDGP LDENDFSASM QNETTQRPSN SPYVVEDFVN YVNCGRRVQA DATA SEQUENCE SRVRHIQQEF NRLREMLIDK ESELKFDEVF RESDTVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.994 174.900 0.157 0.000 0.946 -1 G CA 0.000 45.147 45.100 0.078 0.000 0.502 0 H N -0.601 118.473 119.070 0.007 0.000 2.992 0 H HA -0.102 4.455 4.556 0.001 0.000 0.266 0 H C 1.419 176.751 175.328 0.007 0.000 1.200 0 H CA 1.234 57.286 56.048 0.007 0.000 1.135 0 H CB -1.440 28.326 29.762 0.006 0.000 1.282 0 H HN 0.349 nan 8.280 nan 0.000 0.351 1 M N -0.536 119.101 119.600 0.062 0.000 2.419 1 M HA 0.061 4.541 4.480 0.001 0.000 0.252 1 M C 0.986 177.286 176.300 -0.000 0.000 1.143 1 M CA -0.083 55.233 55.300 0.027 0.000 0.985 1 M CB 0.172 32.792 32.600 0.033 0.000 1.489 1 M HN 0.212 nan 8.290 nan 0.000 0.484 2 N N 1.309 119.996 118.700 -0.021 0.000 2.357 2 N HA -0.058 4.683 4.740 0.001 0.000 0.257 2 N C -0.262 175.230 175.510 -0.030 0.000 1.250 2 N CA 0.619 53.654 53.050 -0.026 0.000 0.862 2 N CB 1.289 39.750 38.487 -0.044 0.000 1.066 2 N HN 0.036 nan 8.380 nan 0.000 0.468 3 V N 3.651 123.558 119.914 -0.012 0.000 3.172 3 V HA 0.183 4.304 4.120 0.001 0.000 0.343 3 V C 1.454 177.549 176.094 0.001 0.000 1.429 3 V CA 0.350 62.643 62.300 -0.012 0.000 1.149 3 V CB -0.141 31.679 31.823 -0.005 0.000 1.106 3 V HN 0.794 nan 8.190 nan 0.000 0.526 4 A N 0.470 123.293 122.820 0.005 0.000 1.892 4 A HA -0.262 4.059 4.320 0.001 0.000 0.218 4 A C 2.142 179.743 177.584 0.030 0.000 1.188 4 A CA 2.495 54.550 52.037 0.030 0.000 0.631 4 A CB -0.391 18.618 19.000 0.015 0.000 0.822 4 A HN 0.520 nan 8.150 nan 0.000 0.447 5 K N -0.687 119.686 120.400 -0.044 0.000 2.057 5 K HA -0.172 4.149 4.320 0.001 0.000 0.207 5 K C 2.368 178.900 176.600 -0.114 0.000 1.049 5 K CA 1.420 57.620 56.287 -0.145 0.000 0.931 5 K CB -0.254 32.117 32.500 -0.215 0.000 0.714 5 K HN 0.443 nan 8.250 nan 0.000 0.440 6 R N 0.498 120.959 120.500 -0.065 0.000 2.081 6 R HA -0.123 4.217 4.340 0.001 0.000 0.235 6 R C 1.882 178.183 176.300 0.001 0.000 1.131 6 R CA 1.494 57.569 56.100 -0.042 0.000 0.960 6 R CB 0.011 30.295 30.300 -0.028 0.000 0.856 6 R HN 0.206 nan 8.270 nan 0.000 0.436 7 E N -0.240 119.983 120.200 0.038 0.000 2.152 7 E HA -0.162 4.189 4.350 0.001 0.000 0.192 7 E C 1.599 178.262 176.600 0.105 0.000 0.983 7 E CA 0.723 57.157 56.400 0.056 0.000 0.818 7 E CB -0.294 29.445 29.700 0.066 0.000 0.758 7 E HN 0.310 nan 8.360 nan 0.000 0.467 8 F N 1.181 121.140 119.950 0.015 0.000 2.113 8 F HA -0.129 4.399 4.527 0.001 0.000 0.297 8 F C 2.139 178.002 175.800 0.105 0.000 1.103 8 F CA 1.123 59.188 58.000 0.110 0.000 1.248 8 F CB -0.148 38.921 39.000 0.114 0.000 0.999 8 F HN -0.100 nan 8.300 nan 0.000 0.475 9 I N 0.120 120.758 120.570 0.114 0.000 2.226 9 I HA -0.291 3.879 4.170 0.001 0.000 0.245 9 I C 2.699 178.793 176.117 -0.039 0.000 1.100 9 I CA 1.408 62.723 61.300 0.025 0.000 1.374 9 I CB -0.518 37.475 38.000 -0.010 0.000 1.057 9 I HN 0.104 nan 8.210 nan 0.000 0.413 10 R N 0.962 121.438 120.500 -0.040 0.000 2.080 10 R HA -0.175 4.166 4.340 0.001 0.000 0.236 10 R C 2.350 178.570 176.300 -0.133 0.000 1.137 10 R CA 1.921 57.985 56.100 -0.059 0.000 0.943 10 R CB -0.701 29.574 30.300 -0.041 0.000 0.846 10 R HN 0.425 nan 8.270 nan 0.000 0.431 11 G N 1.462 110.140 108.800 -0.204 0.000 2.442 11 G HA2 -0.317 3.644 3.960 0.001 0.000 0.219 11 G HA3 -0.317 3.644 3.960 0.001 0.000 0.219 11 G C 1.548 176.064 174.900 -0.640 0.000 1.141 11 G CA 1.132 45.975 45.100 -0.429 0.000 0.763 11 G HN 0.532 nan 8.290 nan 0.000 0.554 12 M N -1.207 118.119 119.600 -0.457 0.000 2.200 12 M HA 0.193 4.674 4.480 0.001 0.000 0.265 12 M C 2.333 178.612 176.300 -0.034 0.000 1.066 12 M CA 1.279 56.427 55.300 -0.253 0.000 1.127 12 M CB -0.318 32.201 32.600 -0.134 0.000 1.379 12 M HN -0.020 nan 8.290 nan 0.000 0.420 13 M N 1.397 120.990 119.600 -0.012 0.000 2.296 13 M HA 0.054 4.535 4.480 0.001 0.000 0.265 13 M C 2.504 178.843 176.300 0.065 0.000 1.064 13 M CA 1.622 56.976 55.300 0.089 0.000 1.109 13 M CB -1.523 31.120 32.600 0.072 0.000 1.396 13 M HN 0.578 nan 8.290 nan 0.000 0.430 14 A N -0.970 121.816 122.820 -0.056 0.000 1.929 14 A HA -0.176 4.145 4.320 0.001 0.000 0.216 14 A C 2.179 179.699 177.584 -0.105 0.000 1.176 14 A CA 1.318 53.298 52.037 -0.094 0.000 0.628 14 A CB -0.995 17.920 19.000 -0.140 0.000 0.816 14 A HN 0.498 nan 8.150 nan 0.000 0.444 15 H N -1.899 117.032 119.070 -0.233 0.000 2.321 15 H HA -0.210 4.347 4.556 0.001 0.000 0.300 15 H C 1.995 177.299 175.328 -0.039 0.000 1.087 15 H CA 2.391 58.352 56.048 -0.145 0.000 1.319 15 H CB -0.325 29.325 29.762 -0.187 0.000 1.379 15 H HN 0.584 nan 8.280 nan 0.000 0.501 16 Y N 1.958 122.275 120.300 0.029 0.000 2.053 16 Y HA -0.246 4.305 4.550 0.001 0.000 0.277 16 Y C 2.607 178.359 175.900 -0.248 0.000 1.159 16 Y CA 1.785 59.768 58.100 -0.196 0.000 1.125 16 Y CB -0.381 38.072 38.460 -0.012 0.000 0.969 16 Y HN 0.013 nan 8.280 nan 0.000 0.492 17 R N 0.572 120.867 120.500 -0.343 0.000 2.091 17 R HA -0.151 4.190 4.340 0.001 0.000 0.238 17 R C 2.491 178.576 176.300 -0.358 0.000 1.136 17 R CA 1.268 57.123 56.100 -0.408 0.000 0.959 17 R CB -1.551 28.648 30.300 -0.169 0.000 0.856 17 R HN 0.539 nan 8.270 nan 0.000 0.437 18 A N 1.039 123.684 122.820 -0.292 0.000 1.933 18 A HA -0.165 4.156 4.320 0.001 0.000 0.218 18 A C 2.268 179.679 177.584 -0.289 0.000 1.175 18 A CA 2.011 53.892 52.037 -0.261 0.000 0.628 18 A CB -0.480 18.365 19.000 -0.258 0.000 0.814 18 A HN 0.467 nan 8.150 nan 0.000 0.444 19 S N -0.907 114.561 115.700 -0.387 0.000 2.489 19 S HA 0.183 4.654 4.470 0.001 0.000 0.228 19 S C 0.664 175.066 174.600 -0.329 0.000 0.995 19 S CA -0.214 57.781 58.200 -0.342 0.000 0.934 19 S CB -0.597 62.311 63.200 -0.488 0.000 0.771 19 S HN 0.377 nan 8.310 nan 0.000 0.522 20 L N 2.736 123.710 121.223 -0.414 0.000 2.455 20 L HA 0.281 4.622 4.340 0.001 0.000 0.272 20 L C -2.227 174.486 176.870 -0.261 0.000 1.174 20 L CA -1.923 52.709 54.840 -0.346 0.000 0.869 20 L CB 0.263 42.083 42.059 -0.399 0.000 1.130 20 L HN 0.106 nan 8.230 nan 0.000 0.474 21 P HA 0.031 nan 4.420 nan 0.000 0.264 21 P C -2.258 174.945 177.300 -0.161 0.000 1.183 21 P CA -0.685 62.217 63.100 -0.329 0.000 0.763 21 P CB -0.173 31.270 31.700 -0.429 0.000 0.807 22 P HA 0.086 nan 4.420 nan 0.000 0.271 22 P C -1.923 175.385 177.300 0.012 0.000 1.244 22 P CA -1.236 61.837 63.100 -0.044 0.000 0.793 22 P CB -0.502 31.180 31.700 -0.031 0.000 0.984 23 P HA -0.154 nan 4.420 nan 0.000 0.216 23 P C 1.011 178.335 177.300 0.040 0.000 1.154 23 P CA 1.640 64.752 63.100 0.021 0.000 0.865 23 P CB -0.059 31.647 31.700 0.009 0.000 0.789 24 E N -2.332 117.893 120.200 0.041 0.000 2.445 24 E HA -0.100 4.250 4.350 0.001 0.000 0.189 24 E C 1.390 178.025 176.600 0.057 0.000 1.069 24 E CA 0.063 56.486 56.400 0.038 0.000 0.871 24 E CB -0.390 29.322 29.700 0.020 0.000 0.991 24 E HN 0.420 nan 8.360 nan 0.000 0.481 25 H N 1.087 120.148 119.070 -0.015 0.000 2.389 25 H HA -0.106 4.450 4.556 0.001 0.000 0.299 25 H C 2.308 177.633 175.328 -0.004 0.000 1.081 25 H CA 2.062 58.101 56.048 -0.015 0.000 1.345 25 H CB 0.148 29.905 29.762 -0.007 0.000 1.393 25 H HN 0.121 nan 8.280 nan 0.000 0.520 26 S N -0.845 114.866 115.700 0.019 0.000 2.382 26 S HA -0.147 4.323 4.470 0.001 0.000 0.228 26 S C 2.265 176.840 174.600 -0.042 0.000 1.027 26 S CA 1.316 59.500 58.200 -0.027 0.000 0.991 26 S CB -0.909 62.298 63.200 0.012 0.000 0.823 26 S HN 0.211 nan 8.310 nan 0.000 0.469 27 V N 1.736 121.637 119.914 -0.021 0.000 2.295 27 V HA -0.127 3.993 4.120 0.001 0.000 0.246 27 V C 2.698 178.775 176.094 -0.029 0.000 1.049 27 V CA 1.612 63.921 62.300 0.015 0.000 1.024 27 V CB -0.891 30.941 31.823 0.016 0.000 0.648 27 V HN 0.459 nan 8.190 nan 0.000 0.447 28 V N -0.042 119.804 119.914 -0.114 0.000 2.287 28 V HA -0.262 3.859 4.120 0.001 0.000 0.248 28 V C 2.327 178.285 176.094 -0.227 0.000 1.053 28 V CA 1.908 64.104 62.300 -0.173 0.000 1.027 28 V CB -0.542 31.153 31.823 -0.213 0.000 0.646 28 V HN 0.387 nan 8.190 nan 0.000 0.447 29 I N -0.230 120.143 120.570 -0.329 0.000 2.252 29 I HA -0.201 3.970 4.170 0.001 0.000 0.245 29 I C 2.415 178.469 176.117 -0.105 0.000 1.102 29 I CA 1.937 63.062 61.300 -0.293 0.000 1.385 29 I CB -1.489 36.296 38.000 -0.358 0.000 1.064 29 I HN 0.453 nan 8.210 nan 0.000 0.414 30 H N 1.895 120.882 119.070 -0.139 0.000 2.319 30 H HA -0.155 4.401 4.556 0.000 0.000 0.299 30 H C 2.007 177.291 175.328 -0.073 0.000 1.092 30 H CA 1.879 57.876 56.048 -0.085 0.000 1.302 30 H CB 0.114 29.837 29.762 -0.064 0.000 1.373 30 H HN 0.202 nan 8.280 nan 0.000 0.497 31 E N 0.016 120.098 120.200 -0.196 0.000 2.153 31 E HA -0.131 4.219 4.350 0.001 0.000 0.194 31 E C 2.405 178.908 176.600 -0.161 0.000 0.988 31 E CA 0.850 57.118 56.400 -0.219 0.000 0.811 31 E CB -0.469 29.155 29.700 -0.126 0.000 0.746 31 E HN 0.422 nan 8.360 nan 0.000 0.466 32 L N 1.566 122.712 121.223 -0.127 0.000 2.046 32 L HA -0.171 4.169 4.340 0.001 0.000 0.208 32 L C 2.417 179.254 176.870 -0.056 0.000 1.077 32 L CA 1.780 56.572 54.840 -0.080 0.000 0.747 32 L CB -0.566 41.434 42.059 -0.098 0.000 0.896 32 L HN 0.026 nan 8.230 nan 0.000 0.432 33 Q N 0.129 119.882 119.800 -0.078 0.000 2.096 33 Q HA -0.269 4.072 4.340 0.001 0.000 0.204 33 Q C 2.213 178.168 176.000 -0.075 0.000 0.982 33 Q CA 2.043 57.815 55.803 -0.051 0.000 0.850 33 Q CB -0.055 28.668 28.738 -0.025 0.000 0.901 33 Q HN 0.589 nan 8.270 nan 0.000 0.422 34 K N -0.257 120.048 120.400 -0.158 0.000 2.057 34 K HA -0.083 4.238 4.320 0.001 0.000 0.206 34 K C 2.378 178.924 176.600 -0.091 0.000 1.050 34 K CA 0.986 57.182 56.287 -0.151 0.000 0.935 34 K CB -0.074 32.284 32.500 -0.236 0.000 0.715 34 K HN 0.117 nan 8.250 nan 0.000 0.439 35 R N 0.446 120.897 120.500 -0.082 0.000 2.083 35 R HA -0.130 4.210 4.340 0.001 0.000 0.237 35 R C 2.230 178.504 176.300 -0.044 0.000 1.137 35 R CA 1.551 57.611 56.100 -0.065 0.000 0.951 35 R CB -0.421 29.846 30.300 -0.055 0.000 0.851 35 R HN 0.033 nan 8.270 nan 0.000 0.434 36 V N 1.240 121.167 119.914 0.022 0.000 2.427 36 V HA -0.215 3.905 4.120 0.001 0.000 0.248 36 V C 2.199 178.362 176.094 0.114 0.000 1.051 36 V CA 1.235 63.606 62.300 0.118 0.000 1.048 36 V CB -0.448 31.522 31.823 0.244 0.000 0.666 36 V HN 0.258 nan 8.190 nan 0.000 0.456 37 L N 0.539 121.790 121.223 0.046 0.000 2.042 37 L HA -0.183 4.158 4.340 0.001 0.000 0.210 37 L C 2.086 178.965 176.870 0.015 0.000 1.076 37 L CA 2.013 56.872 54.840 0.031 0.000 0.749 37 L CB -0.961 41.088 42.059 -0.017 0.000 0.893 37 L HN 0.301 nan 8.230 nan 0.000 0.432 38 D N -0.359 120.025 120.400 -0.026 0.000 2.104 38 D HA -0.205 4.436 4.640 0.001 0.000 0.194 38 D C 2.298 178.551 176.300 -0.079 0.000 0.994 38 D CA 1.940 55.909 54.000 -0.052 0.000 0.830 38 D CB -0.127 40.629 40.800 -0.073 0.000 0.959 38 D HN 0.436 nan 8.370 nan 0.000 0.452 39 I N 0.858 121.351 120.570 -0.129 0.000 2.202 39 I HA -0.148 4.023 4.170 0.001 0.000 0.242 39 I C 2.619 178.638 176.117 -0.163 0.000 1.091 39 I CA 1.309 62.441 61.300 -0.281 0.000 1.368 39 I CB -0.532 37.123 38.000 -0.575 0.000 1.058 39 I HN 0.003 nan 8.210 nan 0.000 0.410 40 G N 0.754 109.609 108.800 0.092 0.000 2.469 40 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 40 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 40 G C 1.724 176.703 174.900 0.132 0.000 1.150 40 G CA 0.727 45.990 45.100 0.271 0.000 0.763 40 G HN 0.264 nan 8.290 nan 0.000 0.561 41 M N -0.103 119.534 119.600 0.062 0.000 2.394 41 M HA 0.164 4.645 4.480 0.001 0.000 0.264 41 M C 2.318 178.628 176.300 0.018 0.000 1.073 41 M CA 0.627 55.953 55.300 0.043 0.000 1.111 41 M CB -0.144 32.471 32.600 0.025 0.000 1.401 41 M HN 0.173 nan 8.290 nan 0.000 0.448 42 L N -0.786 120.430 121.223 -0.012 0.000 2.179 42 L HA -0.038 4.303 4.340 0.001 0.000 0.208 42 L C 2.551 179.410 176.870 -0.019 0.000 1.096 42 L CA 0.745 55.565 54.840 -0.034 0.000 0.779 42 L CB -0.510 41.501 42.059 -0.080 0.000 0.922 42 L HN 0.246 nan 8.230 nan 0.000 0.443 43 A N -0.597 122.231 122.820 0.014 0.000 2.063 43 A HA 0.297 4.618 4.320 0.001 0.000 0.211 43 A C 0.683 178.285 177.584 0.029 0.000 1.177 43 A CA 0.684 52.740 52.037 0.031 0.000 0.759 43 A CB 0.251 19.320 19.000 0.116 0.000 0.857 43 A HN 0.157 nan 8.150 nan 0.000 0.468 44 V N -2.753 117.191 119.914 0.051 0.000 3.147 44 V HA 0.573 4.694 4.120 0.001 0.000 0.306 44 V C -1.481 174.654 176.094 0.067 0.000 1.209 44 V CA -1.395 60.923 62.300 0.031 0.000 1.023 44 V CB 1.334 33.187 31.823 0.051 0.000 1.059 44 V HN 0.211 nan 8.190 nan 0.000 0.435 45 N N 1.735 120.479 118.700 0.073 0.000 2.529 45 N HA 0.423 5.164 4.740 0.001 0.000 0.278 45 N C -0.547 175.051 175.510 0.146 0.000 1.146 45 N CA -0.366 52.742 53.050 0.096 0.000 0.980 45 N CB 0.497 39.035 38.487 0.085 0.000 1.124 45 N HN 0.842 nan 8.380 nan 0.000 0.458 46 K N -0.293 120.178 120.400 0.118 0.000 3.490 46 K HA -0.247 4.073 4.320 0.001 0.000 0.273 46 K C -0.686 176.008 176.600 0.156 0.000 0.916 46 K CA 0.084 56.445 56.287 0.124 0.000 0.718 46 K CB -1.307 31.264 32.500 0.118 0.000 1.477 46 K HN 0.670 nan 8.250 nan 0.000 0.452 47 A N 1.337 124.245 122.820 0.147 0.000 2.498 47 A HA 0.208 4.528 4.320 0.001 0.000 0.239 47 A C -0.083 177.604 177.584 0.173 0.000 1.068 47 A CA 0.324 52.458 52.037 0.161 0.000 0.766 47 A CB 0.201 19.283 19.000 0.136 0.000 1.003 47 A HN 0.544 nan 8.150 nan 0.000 0.497 48 H N 0.129 119.221 119.070 0.037 0.000 2.856 48 H HA 0.568 5.125 4.556 0.001 0.000 0.355 48 H C -1.705 173.617 175.328 -0.009 0.000 1.079 48 H CA -0.443 55.610 56.048 0.007 0.000 1.240 48 H CB 1.695 31.443 29.762 -0.023 0.000 1.701 48 H HN 0.427 nan 8.280 nan 0.000 0.527 49 V N 5.412 125.090 119.914 -0.393 0.000 2.407 49 V HA 0.310 4.431 4.120 0.001 0.000 0.291 49 V C -0.621 175.322 176.094 -0.252 0.000 1.018 49 V CA -0.731 61.450 62.300 -0.197 0.000 0.842 49 V CB 1.491 33.277 31.823 -0.062 0.000 0.996 49 V HN 0.761 nan 8.190 nan 0.000 0.426 50 E N 3.960 124.111 120.200 -0.082 0.000 2.171 50 E HA 0.489 4.839 4.350 0.001 0.000 0.271 50 E C -1.081 175.587 176.600 0.113 0.000 0.916 50 E CA -0.885 55.523 56.400 0.015 0.000 0.774 50 E CB 2.716 32.459 29.700 0.072 0.000 1.128 50 E HN 0.309 nan 8.360 nan 0.000 0.403 51 L N 3.443 124.730 121.223 0.105 0.000 2.418 51 L HA 0.380 4.721 4.340 0.001 0.000 0.265 51 L C 0.011 177.039 176.870 0.263 0.000 1.143 51 L CA 0.098 55.014 54.840 0.127 0.000 0.809 51 L CB -0.197 41.899 42.059 0.061 0.000 1.124 51 L HN 0.451 nan 8.230 nan 0.000 0.456 52 F N -0.730 119.225 119.950 0.008 0.000 2.869 52 F HA 0.923 5.450 4.527 0.001 0.000 0.325 52 F C 0.349 176.166 175.800 0.027 0.000 1.184 52 F CA -0.574 57.430 58.000 0.006 0.000 0.951 52 F CB 0.734 39.711 39.000 -0.037 0.000 1.421 52 F HN 0.817 nan 8.300 nan 0.000 0.501 53 G N 0.739 109.590 108.800 0.086 0.000 2.615 53 G HA2 -0.060 3.901 3.960 0.001 0.000 0.218 53 G HA3 -0.060 3.901 3.960 0.001 0.000 0.218 53 G C 0.521 175.460 174.900 0.064 0.000 1.339 53 G CA 0.437 45.535 45.100 -0.003 0.000 0.884 53 G HN 1.876 nan 8.290 nan 0.000 0.559 54 S N -1.152 114.561 115.700 0.022 0.000 2.419 54 S HA -0.118 4.352 4.470 0.001 0.000 0.233 54 S C 1.657 176.234 174.600 -0.040 0.000 1.016 54 S CA 1.937 60.149 58.200 0.020 0.000 0.974 54 S CB -0.351 62.844 63.200 -0.008 0.000 0.786 54 S HN 0.718 nan 8.310 nan 0.000 0.492 55 H N 0.594 119.699 119.070 0.059 0.000 2.495 55 H HA 0.164 4.721 4.556 0.001 0.000 0.287 55 H C 2.075 177.434 175.328 0.052 0.000 1.033 55 H CA 1.237 57.326 56.048 0.069 0.000 1.307 55 H CB -0.018 29.775 29.762 0.052 0.000 1.401 55 H HN 0.359 nan 8.280 nan 0.000 0.555 56 V N 0.550 120.552 119.914 0.146 0.000 2.500 56 V HA -0.137 3.984 4.120 0.001 0.000 0.243 56 V C 2.565 178.689 176.094 0.049 0.000 1.039 56 V CA 1.446 63.808 62.300 0.103 0.000 1.053 56 V CB -0.284 31.612 31.823 0.122 0.000 0.695 56 V HN 0.471 nan 8.190 nan 0.000 0.463 57 S N 0.581 116.306 115.700 0.042 0.000 2.402 57 S HA 0.043 4.514 4.470 0.001 0.000 0.229 57 S C 1.844 176.292 174.600 -0.254 0.000 1.021 57 S CA 1.379 59.542 58.200 -0.060 0.000 0.974 57 S CB -0.055 63.188 63.200 0.073 0.000 0.800 57 S HN 1.251 nan 8.310 nan 0.000 0.484 58 G N 0.119 108.845 108.800 -0.125 0.000 2.175 58 G HA2 -0.222 3.738 3.960 0.001 0.000 0.244 58 G HA3 -0.222 3.738 3.960 0.001 0.000 0.244 58 G C -0.040 174.803 174.900 -0.095 0.000 0.982 58 G CA 0.083 45.112 45.100 -0.119 0.000 0.641 58 G HN 0.515 nan 8.290 nan 0.000 0.527 59 F N 2.104 122.103 119.950 0.081 0.000 2.666 59 F HA 0.499 5.027 4.527 0.002 0.000 0.362 59 F C 1.546 177.372 175.800 0.043 0.000 1.190 59 F CA -0.639 57.413 58.000 0.087 0.000 1.328 59 F CB -0.768 38.282 39.000 0.083 0.000 1.682 59 F HN 0.532 nan 8.300 nan 0.000 0.623 60 C N -1.745 117.636 119.300 0.137 0.000 3.080 60 C HA 0.929 5.390 4.460 0.001 0.000 0.307 60 C C 0.278 175.249 174.990 -0.031 0.000 1.311 60 C CA -0.717 58.293 59.018 -0.014 0.000 1.533 60 C CB 1.295 28.890 27.740 -0.242 0.000 1.970 60 C HN 0.523 nan 8.230 nan 0.000 0.467 61 T N -2.556 111.964 114.554 -0.057 0.000 2.937 61 T HA 0.673 5.023 4.350 0.001 0.000 0.283 61 T C -2.164 172.432 174.700 -0.173 0.000 1.012 61 T CA -1.415 60.633 62.100 -0.086 0.000 0.997 61 T CB 1.195 70.091 68.868 0.045 0.000 1.136 61 T HN 0.488 nan 8.240 nan 0.000 0.551 62 P HA 0.036 nan 4.420 nan 0.000 0.226 62 P C 0.620 177.807 177.300 -0.189 0.000 1.153 62 P CA 1.012 63.876 63.100 -0.392 0.000 0.777 62 P CB -0.182 31.224 31.700 -0.490 0.000 0.794 63 H N -2.375 116.706 119.070 0.019 0.000 2.553 63 H HA 0.199 4.756 4.556 0.001 0.000 0.265 63 H C 0.617 175.962 175.328 0.029 0.000 0.964 63 H CA -0.062 55.995 56.048 0.014 0.000 1.156 63 H CB -0.195 29.555 29.762 -0.021 0.000 1.411 63 H HN -0.019 nan 8.280 nan 0.000 0.558 64 S N 1.853 117.626 115.700 0.122 0.000 2.558 64 S HA -0.034 4.437 4.470 0.001 0.000 0.288 64 S C 0.218 174.908 174.600 0.150 0.000 1.318 64 S CA -0.188 58.029 58.200 0.027 0.000 1.056 64 S CB 0.254 63.295 63.200 -0.265 0.000 0.853 64 S HN 0.470 nan 8.310 nan 0.000 0.505 65 D N 0.682 121.125 120.400 0.071 0.000 2.363 65 D HA 0.457 5.098 4.640 0.001 0.000 0.240 65 D C -0.300 176.076 176.300 0.126 0.000 1.236 65 D CA -0.613 53.436 54.000 0.082 0.000 0.927 65 D CB 0.411 41.251 40.800 0.066 0.000 1.150 65 D HN 0.509 nan 8.370 nan 0.000 0.458 66 A N 0.565 123.409 122.820 0.041 0.000 2.318 66 A HA 0.418 4.739 4.320 0.001 0.000 0.317 66 A C -0.955 176.515 177.584 -0.190 0.000 1.159 66 A CA -0.935 51.104 52.037 0.005 0.000 0.799 66 A CB 0.820 19.789 19.000 -0.050 0.000 1.194 66 A HN 0.554 nan 8.150 nan 0.000 0.479 67 D N 2.042 122.225 120.400 -0.362 0.000 2.193 67 D HA 0.549 5.190 4.640 0.001 0.000 0.244 67 D C -0.768 175.154 176.300 -0.630 0.000 1.064 67 D CA 0.329 53.880 54.000 -0.748 0.000 0.845 67 D CB 1.849 41.716 40.800 -1.555 0.000 1.148 67 D HN 0.406 nan 8.370 nan 0.000 0.464 68 I N 0.807 121.216 120.570 -0.269 0.000 2.533 68 I HA 0.136 4.307 4.170 0.001 0.000 0.290 68 I C -0.133 176.121 176.117 0.228 0.000 1.056 68 I CA -0.598 60.723 61.300 0.035 0.000 1.057 68 I CB 2.253 40.259 38.000 0.011 0.000 1.240 68 I HN 0.107 nan 8.210 nan 0.000 0.423 69 S N 6.063 121.910 115.700 0.245 0.000 2.456 69 S HA 0.631 5.102 4.470 0.001 0.000 0.316 69 S C -1.042 173.531 174.600 -0.045 0.000 1.089 69 S CA -0.506 57.743 58.200 0.082 0.000 1.101 69 S CB 0.812 63.997 63.200 -0.025 0.000 0.995 69 S HN 0.455 nan 8.310 nan 0.000 0.468 70 L N 6.389 127.541 121.223 -0.118 0.000 2.272 70 L HA 0.706 5.046 4.340 0.001 0.000 0.289 70 L C 0.201 176.932 176.870 -0.232 0.000 1.032 70 L CA 0.246 55.011 54.840 -0.125 0.000 0.810 70 L CB 1.371 43.338 42.059 -0.153 0.000 1.205 70 L HN 0.829 nan 8.230 nan 0.000 0.422 71 T N 1.430 115.848 114.554 -0.227 0.000 2.910 71 T HA 0.806 5.157 4.350 0.001 0.000 0.287 71 T C -0.629 174.001 174.700 -0.117 0.000 1.050 71 T CA -0.469 61.320 62.100 -0.518 0.000 1.011 71 T CB 1.669 70.081 68.868 -0.759 0.000 1.195 71 T HN 0.580 nan 8.240 nan 0.000 0.540 72 Y N -2.218 118.082 120.300 -0.001 0.000 2.744 72 Y HA 0.662 5.213 4.550 0.001 0.000 0.330 72 Y C -0.133 175.847 175.900 0.132 0.000 1.263 72 Y CA -1.843 56.306 58.100 0.082 0.000 1.065 72 Y CB 0.782 39.291 38.460 0.082 0.000 1.306 72 Y HN 0.814 nan 8.280 nan 0.000 0.459 73 R N 1.616 122.334 120.500 0.364 0.000 2.502 73 R HA 0.057 4.398 4.340 0.001 0.000 0.292 73 R C -0.406 176.086 176.300 0.320 0.000 0.998 73 R CA 1.365 57.620 56.100 0.258 0.000 1.056 73 R CB -0.598 29.823 30.300 0.202 0.000 0.939 73 R HN 1.026 nan 8.270 nan 0.000 0.411 74 N N 1.743 120.565 118.700 0.204 0.000 2.708 74 N HA -0.299 4.442 4.740 0.001 0.000 0.251 74 N C -0.477 175.134 175.510 0.168 0.000 1.123 74 N CA 0.627 53.789 53.050 0.187 0.000 0.739 74 N CB -1.199 37.414 38.487 0.209 0.000 1.113 74 N HN 0.497 nan 8.380 nan 0.000 0.561 75 F N 1.642 121.503 119.950 -0.148 0.000 2.602 75 F HA 0.248 4.776 4.527 0.001 0.000 0.367 75 F C 0.567 176.275 175.800 -0.153 0.000 1.126 75 F CA 0.288 58.024 58.000 -0.440 0.000 1.321 75 F CB 0.794 39.206 39.000 -0.980 0.000 1.094 75 F HN -0.044 nan 8.300 nan 0.000 0.594 76 S N 6.782 121.725 115.700 -1.261 0.000 2.614 76 S HA 0.456 4.927 4.470 0.001 0.000 0.288 76 S C -1.875 171.893 174.600 -1.386 0.000 1.137 76 S CA -1.495 56.113 58.200 -0.986 0.000 0.992 76 S CB 1.709 64.762 63.200 -0.245 0.000 1.026 76 S HN 0.497 nan 8.310 nan 0.000 0.486 77 P HA -0.008 nan 4.420 nan 0.000 0.222 77 P C 0.502 177.427 177.300 -0.626 0.000 1.147 77 P CA 1.015 63.673 63.100 -0.736 0.000 0.790 77 P CB -0.093 31.183 31.700 -0.707 0.000 0.780 78 W N -0.740 120.454 121.300 -0.178 0.000 2.770 78 W HA 0.202 4.863 4.660 0.001 0.000 0.256 78 W C 2.065 178.643 176.519 0.099 0.000 1.291 78 W CA -0.105 57.230 57.345 -0.016 0.000 1.396 78 W CB -0.684 28.795 29.460 0.032 0.000 1.114 78 W HN -0.158 nan 8.180 nan 0.000 0.637 79 L N 0.021 121.298 121.223 0.090 0.000 2.446 79 L HA 0.055 4.396 4.340 0.001 0.000 0.219 79 L C 0.586 177.419 176.870 -0.061 0.000 1.116 79 L CA 0.340 55.154 54.840 -0.043 0.000 0.844 79 L CB -0.482 41.437 42.059 -0.233 0.000 0.970 79 L HN -0.225 nan 8.230 nan 0.000 0.457 80 Q N 0.404 120.201 119.800 -0.006 0.000 2.271 80 Q HA 0.336 4.676 4.340 0.001 0.000 0.273 80 Q C 0.897 176.953 176.000 0.094 0.000 1.051 80 Q CA 1.126 56.940 55.803 0.019 0.000 0.901 80 Q CB 0.733 29.490 28.738 0.032 0.000 1.174 80 Q HN 0.338 nan 8.270 nan 0.000 0.385 81 G N 2.048 110.891 108.800 0.072 0.000 2.481 81 G HA2 -0.228 3.732 3.960 0.001 0.000 0.200 81 G HA3 -0.228 3.732 3.960 0.001 0.000 0.200 81 G C 0.091 175.073 174.900 0.136 0.000 1.012 81 G CA -0.168 45.036 45.100 0.173 0.000 0.676 81 G HN 0.555 nan 8.290 nan 0.000 0.488 82 M N 2.412 121.889 119.600 -0.205 0.000 2.194 82 M HA 0.456 4.936 4.480 0.001 0.000 0.347 82 M C 1.423 177.512 176.300 -0.353 0.000 1.439 82 M CA 0.398 55.256 55.300 -0.737 0.000 1.131 82 M CB 0.992 32.729 32.600 -1.438 0.000 1.733 82 M HN 0.402 nan 8.290 nan 0.000 0.467 83 E N 4.289 124.370 120.200 -0.199 0.000 2.065 83 E HA -0.264 4.087 4.350 0.001 0.000 0.201 83 E C 1.371 177.907 176.600 -0.108 0.000 1.016 83 E CA 1.823 58.169 56.400 -0.090 0.000 0.818 83 E CB 0.208 29.893 29.700 -0.026 0.000 0.749 83 E HN 0.731 nan 8.360 nan 0.000 0.453 84 R N 0.041 120.461 120.500 -0.132 0.000 2.105 84 R HA -0.114 4.226 4.340 0.001 0.000 0.239 84 R C 2.373 178.588 176.300 -0.141 0.000 1.135 84 R CA 1.070 57.109 56.100 -0.102 0.000 0.967 84 R CB -0.636 29.631 30.300 -0.054 0.000 0.861 84 R HN 0.242 nan 8.270 nan 0.000 0.442 85 V N 1.375 121.142 119.914 -0.246 0.000 2.407 85 V HA -0.161 3.960 4.120 0.001 0.000 0.245 85 V C 1.659 177.682 176.094 -0.118 0.000 1.041 85 V CA 1.597 63.754 62.300 -0.239 0.000 1.040 85 V CB -0.391 31.198 31.823 -0.391 0.000 0.671 85 V HN 0.156 nan 8.190 nan 0.000 0.455 86 D N 0.389 120.726 120.400 -0.105 0.000 2.116 86 D HA -0.213 4.428 4.640 0.001 0.000 0.193 86 D C 2.141 178.431 176.300 -0.017 0.000 0.998 86 D CA 1.559 55.538 54.000 -0.036 0.000 0.836 86 D CB -0.205 40.580 40.800 -0.026 0.000 0.951 86 D HN 0.560 nan 8.370 nan 0.000 0.449 87 E N 0.084 120.265 120.200 -0.032 0.000 2.077 87 E HA -0.223 4.127 4.350 0.001 0.000 0.193 87 E C 2.091 178.676 176.600 -0.025 0.000 0.989 87 E CA 0.859 57.250 56.400 -0.015 0.000 0.800 87 E CB -0.040 29.648 29.700 -0.021 0.000 0.746 87 E HN 0.115 nan 8.360 nan 0.000 0.452 88 Q N 0.955 120.724 119.800 -0.052 0.000 2.084 88 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 88 Q C 1.727 177.678 176.000 -0.082 0.000 0.978 88 Q CA 1.359 57.117 55.803 -0.076 0.000 0.844 88 Q CB -0.038 28.640 28.738 -0.099 0.000 0.898 88 Q HN 0.139 nan 8.270 nan 0.000 0.426 89 N N 0.137 118.812 118.700 -0.041 0.000 2.244 89 N HA -0.092 4.649 4.740 0.001 0.000 0.183 89 N C 1.163 176.686 175.510 0.022 0.000 1.016 89 N CA 0.819 53.865 53.050 -0.005 0.000 0.866 89 N CB -0.283 38.254 38.487 0.083 0.000 0.980 89 N HN 0.344 nan 8.380 nan 0.000 0.430 90 N N 0.962 119.689 118.700 0.046 0.000 2.244 90 N HA -0.056 4.684 4.740 0.001 0.000 0.183 90 N C 1.361 176.873 175.510 0.004 0.000 1.016 90 N CA 0.752 53.868 53.050 0.110 0.000 0.866 90 N CB 0.113 38.691 38.487 0.151 0.000 0.980 90 N HN 0.355 nan 8.380 nan 0.000 0.430 91 K N 0.949 121.326 120.400 -0.038 0.000 2.057 91 K HA -0.043 4.278 4.320 0.001 0.000 0.206 91 K C 2.149 178.688 176.600 -0.102 0.000 1.050 91 K CA 0.897 57.135 56.287 -0.081 0.000 0.935 91 K CB -0.004 32.453 32.500 -0.071 0.000 0.715 91 K HN 0.127 nan 8.250 nan 0.000 0.439 92 R N 0.056 120.498 120.500 -0.098 0.000 2.073 92 R HA -0.039 4.302 4.340 0.001 0.000 0.234 92 R C 2.247 178.535 176.300 -0.019 0.000 1.134 92 R CA 1.353 57.402 56.100 -0.085 0.000 0.952 92 R CB -0.148 30.055 30.300 -0.161 0.000 0.850 92 R HN 0.121 nan 8.270 nan 0.000 0.433 93 M N -0.038 119.551 119.600 -0.019 0.000 2.319 93 M HA -0.048 4.432 4.480 0.001 0.000 0.265 93 M C 2.023 178.214 176.300 -0.182 0.000 1.068 93 M CA 1.524 56.842 55.300 0.030 0.000 1.118 93 M CB -0.880 31.824 32.600 0.173 0.000 1.395 93 M HN 0.103 nan 8.290 nan 0.000 0.435 94 T N 0.113 114.372 114.554 -0.491 0.000 2.674 94 T HA -0.169 4.182 4.350 0.001 0.000 0.265 94 T C 1.983 176.514 174.700 -0.282 0.000 1.039 94 T CA 1.684 63.364 62.100 -0.700 0.000 1.150 94 T CB -0.164 68.378 68.868 -0.543 0.000 0.864 94 T HN 0.349 nan 8.240 nan 0.000 0.427 95 R N -0.077 120.332 120.500 -0.152 0.000 2.066 95 R HA -0.042 4.299 4.340 0.001 0.000 0.232 95 R C 2.202 178.480 176.300 -0.038 0.000 1.131 95 R CA 1.311 57.361 56.100 -0.083 0.000 0.955 95 R CB -0.600 29.664 30.300 -0.060 0.000 0.851 95 R HN 0.389 nan 8.270 nan 0.000 0.432 96 F N 0.732 120.621 119.950 -0.102 0.000 2.115 96 F HA -0.174 4.354 4.527 0.001 0.000 0.300 96 F C 2.021 177.785 175.800 -0.060 0.000 1.092 96 F CA 2.131 60.096 58.000 -0.059 0.000 1.245 96 F CB -0.707 38.287 39.000 -0.009 0.000 0.995 96 F HN 0.180 nan 8.300 nan 0.000 0.481 97 G N -0.108 108.775 108.800 0.138 0.000 2.440 97 G HA2 -0.273 3.688 3.960 0.001 0.000 0.218 97 G HA3 -0.273 3.688 3.960 0.001 0.000 0.218 97 G C 1.699 176.554 174.900 -0.075 0.000 1.154 97 G CA 0.978 46.122 45.100 0.073 0.000 0.767 97 G HN 0.353 nan 8.290 nan 0.000 0.552 98 K N 0.133 120.473 120.400 -0.101 0.000 2.057 98 K HA -0.029 4.292 4.320 0.001 0.000 0.206 98 K C 2.445 178.949 176.600 -0.160 0.000 1.050 98 K CA 1.099 57.320 56.287 -0.110 0.000 0.935 98 K CB -0.050 32.394 32.500 -0.094 0.000 0.715 98 K HN 0.146 nan 8.250 nan 0.000 0.439 99 E N 0.746 120.818 120.200 -0.213 0.000 2.153 99 E HA -0.146 4.205 4.350 0.001 0.000 0.194 99 E C 1.993 178.377 176.600 -0.360 0.000 0.988 99 E CA 1.067 57.308 56.400 -0.266 0.000 0.811 99 E CB -0.201 29.331 29.700 -0.280 0.000 0.746 99 E HN 0.308 nan 8.360 nan 0.000 0.466 100 A N 1.066 123.593 122.820 -0.488 0.000 1.898 100 A HA -0.135 4.185 4.320 0.001 0.000 0.216 100 A C 2.511 179.876 177.584 -0.364 0.000 1.181 100 A CA 1.691 53.393 52.037 -0.558 0.000 0.620 100 A CB -0.488 18.078 19.000 -0.722 0.000 0.819 100 A HN 0.185 nan 8.150 nan 0.000 0.442 101 S N -0.040 115.519 115.700 -0.235 0.000 2.368 101 S HA -0.068 4.403 4.470 0.001 0.000 0.225 101 S C 2.297 176.815 174.600 -0.136 0.000 1.030 101 S CA 1.234 59.346 58.200 -0.147 0.000 0.999 101 S CB -0.463 62.685 63.200 -0.087 0.000 0.844 101 S HN 0.796 nan 8.310 nan 0.000 0.459 102 A N 1.619 124.352 122.820 -0.146 0.000 1.902 102 A HA 0.014 4.335 4.320 0.001 0.000 0.217 102 A C 2.033 179.541 177.584 -0.127 0.000 1.181 102 A CA 1.226 53.191 52.037 -0.119 0.000 0.623 102 A CB -0.473 18.457 19.000 -0.117 0.000 0.818 102 A HN 0.425 nan 8.150 nan 0.000 0.443 103 M N -1.389 118.109 119.600 -0.170 0.000 2.619 103 M HA 0.090 4.570 4.480 0.001 0.000 0.251 103 M C 1.304 177.518 176.300 -0.144 0.000 1.106 103 M CA 1.157 56.361 55.300 -0.161 0.000 1.086 103 M CB -0.358 32.121 32.600 -0.201 0.000 1.465 103 M HN 0.755 nan 8.290 nan 0.000 0.506 104 G N 0.835 109.549 108.800 -0.143 0.000 2.145 104 G HA2 -0.151 3.810 3.960 0.001 0.000 0.176 104 G HA3 -0.151 3.810 3.960 0.001 0.000 0.176 104 G C -0.051 174.785 174.900 -0.106 0.000 1.013 104 G CA -0.417 44.621 45.100 -0.102 0.000 0.689 104 G HN 0.233 nan 8.290 nan 0.000 0.506 105 M N 0.655 120.147 119.600 -0.180 0.000 2.242 105 M HA 0.463 4.943 4.480 0.001 0.000 0.344 105 M C 0.513 176.791 176.300 -0.037 0.000 1.140 105 M CA -0.060 55.142 55.300 -0.163 0.000 1.160 105 M CB 0.484 32.760 32.600 -0.539 0.000 1.491 105 M HN 0.163 nan 8.290 nan 0.000 0.459 106 E N 1.104 121.351 120.200 0.079 0.000 2.212 106 E HA 0.222 4.573 4.350 0.001 0.000 0.270 106 E C -0.564 176.116 176.600 0.133 0.000 0.956 106 E CA -0.311 56.142 56.400 0.087 0.000 0.825 106 E CB 0.993 30.748 29.700 0.092 0.000 1.167 106 E HN 0.570 nan 8.360 nan 0.000 0.400 107 D N 0.130 120.585 120.400 0.090 0.000 2.708 107 D HA -0.142 4.499 4.640 0.001 0.000 0.236 107 D C -0.323 176.053 176.300 0.126 0.000 1.146 107 D CA 0.498 54.550 54.000 0.086 0.000 0.662 107 D CB -1.550 39.292 40.800 0.070 0.000 1.059 107 D HN 0.073 nan 8.370 nan 0.000 0.428 108 V N 1.161 121.154 119.914 0.130 0.000 2.479 108 V HA 0.079 4.200 4.120 0.001 0.000 0.281 108 V C 1.107 177.291 176.094 0.150 0.000 1.031 108 V CA 0.353 62.759 62.300 0.176 0.000 1.038 108 V CB 0.974 32.860 31.823 0.105 0.000 0.981 108 V HN 0.051 nan 8.190 nan 0.000 0.478 109 R N 4.380 124.985 120.500 0.176 0.000 2.422 109 R HA 0.265 4.606 4.340 0.001 0.000 0.307 109 R C -1.107 175.302 176.300 0.183 0.000 1.004 109 R CA -0.696 55.484 56.100 0.133 0.000 0.882 109 R CB 1.749 32.089 30.300 0.067 0.000 1.164 109 R HN 0.747 nan 8.270 nan 0.000 0.489 110 Y N 3.831 124.179 120.300 0.080 0.000 2.365 110 Y HA 0.381 4.931 4.550 0.001 0.000 0.340 110 Y C -0.405 175.524 175.900 0.048 0.000 1.016 110 Y CA -0.655 57.493 58.100 0.079 0.000 1.196 110 Y CB 0.605 39.112 38.460 0.079 0.000 1.167 110 Y HN 0.496 nan 8.280 nan 0.000 0.509 111 I N 7.888 128.196 120.570 -0.436 0.000 2.307 111 I HA 0.284 4.454 4.170 0.001 0.000 0.287 111 I C -0.150 175.538 176.117 -0.714 0.000 1.054 111 I CA -0.589 60.428 61.300 -0.470 0.000 1.218 111 I CB 0.643 38.528 38.000 -0.192 0.000 1.398 111 I HN 0.565 nan 8.210 nan 0.000 0.475 112 R N 6.253 126.231 120.500 -0.870 0.000 2.370 112 R HA 0.636 4.976 4.340 0.001 0.000 0.309 112 R C -0.694 175.485 176.300 -0.202 0.000 1.059 112 R CA 0.278 56.064 56.100 -0.524 0.000 0.981 112 R CB 0.430 30.567 30.300 -0.271 0.000 0.972 112 R HN 0.748 nan 8.270 nan 0.000 0.437 113 A N 3.749 126.510 122.820 -0.098 0.000 2.566 113 A HA 0.336 4.657 4.320 0.001 0.000 0.290 113 A C 0.030 177.613 177.584 -0.002 0.000 1.071 113 A CA -0.907 51.104 52.037 -0.044 0.000 0.658 113 A CB 1.060 20.028 19.000 -0.053 0.000 1.285 113 A HN 0.660 nan 8.150 nan 0.000 0.427 114 R N -0.107 120.395 120.500 0.004 0.000 2.103 114 R HA -0.095 4.246 4.340 0.001 0.000 0.242 114 R C 0.349 176.662 176.300 0.021 0.000 1.142 114 R CA 1.334 57.444 56.100 0.015 0.000 0.960 114 R CB -0.477 29.833 30.300 0.017 0.000 0.858 114 R HN 0.586 nan 8.270 nan 0.000 0.439 115 I N 4.032 124.611 120.570 0.015 0.000 2.276 115 I HA 0.198 4.369 4.170 0.001 0.000 0.290 115 I C -2.108 174.019 176.117 0.017 0.000 1.109 115 I CA -3.360 57.952 61.300 0.020 0.000 1.229 115 I CB 0.377 38.383 38.000 0.011 0.000 1.452 115 I HN -0.123 nan 8.210 nan 0.000 0.497 116 P HA 0.328 nan 4.420 nan 0.000 0.278 116 P C -0.519 176.812 177.300 0.052 0.000 1.238 116 P CA -0.159 62.973 63.100 0.054 0.000 0.794 116 P CB 2.306 34.108 31.700 0.170 0.000 0.955 117 V N 1.255 121.188 119.914 0.033 0.000 3.007 117 V HA 0.658 4.778 4.120 0.001 0.000 0.311 117 V C -1.283 174.877 176.094 0.110 0.000 1.120 117 V CA -0.912 61.415 62.300 0.044 0.000 0.980 117 V CB 2.314 34.142 31.823 0.008 0.000 1.033 117 V HN 0.242 nan 8.190 nan 0.000 0.429 118 V N 4.626 124.620 119.914 0.134 0.000 2.444 118 V HA 0.546 4.667 4.120 0.001 0.000 0.294 118 V C -0.170 176.047 176.094 0.206 0.000 1.022 118 V CA -0.340 62.111 62.300 0.253 0.000 0.850 118 V CB 1.409 33.489 31.823 0.428 0.000 0.992 118 V HN 1.056 nan 8.190 nan 0.000 0.426 119 Q N 4.125 124.028 119.800 0.172 0.000 2.257 119 Q HA 0.878 5.218 4.340 0.001 0.000 0.262 119 Q C -1.120 175.003 176.000 0.205 0.000 0.997 119 Q CA -0.546 55.289 55.803 0.054 0.000 0.873 119 Q CB 2.811 31.545 28.738 -0.007 0.000 1.312 119 Q HN 0.751 nan 8.270 nan 0.000 0.450 120 F N -3.179 116.818 119.950 0.079 0.000 2.799 120 F HA 0.403 4.930 4.527 0.001 0.000 0.316 120 F C -1.346 174.515 175.800 0.102 0.000 1.155 120 F CA -1.096 56.950 58.000 0.078 0.000 0.916 120 F CB 1.024 40.076 39.000 0.086 0.000 1.294 120 F HN 0.215 nan 8.300 nan 0.000 0.447 121 T N 1.539 116.319 114.554 0.377 0.000 2.744 121 T HA 0.261 4.611 4.350 0.001 0.000 0.291 121 T C -0.920 174.039 174.700 0.431 0.000 0.957 121 T CA -0.142 62.162 62.100 0.341 0.000 1.002 121 T CB 0.774 69.812 68.868 0.283 0.000 0.919 121 T HN 0.761 nan 8.240 nan 0.000 0.468 122 D N 2.281 122.904 120.400 0.372 0.000 2.487 122 D HA 0.141 4.782 4.640 0.001 0.000 0.243 122 D C 1.437 177.830 176.300 0.155 0.000 1.154 122 D CA 0.132 54.325 54.000 0.322 0.000 0.876 122 D CB 0.642 41.573 40.800 0.219 0.000 1.161 122 D HN 0.602 nan 8.370 nan 0.000 0.478 123 G N 2.342 111.195 108.800 0.088 0.000 2.776 123 G HA2 -0.059 3.901 3.960 0.001 0.000 0.209 123 G HA3 -0.059 3.901 3.960 0.001 0.000 0.209 123 G C 1.151 176.064 174.900 0.022 0.000 1.145 123 G CA 0.391 45.514 45.100 0.038 0.000 0.791 123 G HN 0.441 nan 8.290 nan 0.000 0.530 124 V N 0.472 120.400 119.914 0.023 0.000 2.627 124 V HA 0.002 4.123 4.120 0.001 0.000 0.239 124 V C 2.872 178.972 176.094 0.010 0.000 1.077 124 V CA 2.056 64.360 62.300 0.006 0.000 1.103 124 V CB 0.017 31.833 31.823 -0.011 0.000 0.802 124 V HN 0.487 nan 8.190 nan 0.000 0.482 125 T N -2.816 111.747 114.554 0.014 0.000 3.022 125 T HA 0.297 4.648 4.350 0.001 0.000 0.250 125 T C 1.617 176.328 174.700 0.018 0.000 1.060 125 T CA 0.992 63.096 62.100 0.006 0.000 1.013 125 T CB 0.736 69.595 68.868 -0.015 0.000 0.982 125 T HN 0.976 nan 8.240 nan 0.000 0.508 126 G N 1.699 110.521 108.800 0.037 0.000 2.189 126 G HA2 -0.244 3.717 3.960 0.001 0.000 0.267 126 G HA3 -0.244 3.717 3.960 0.001 0.000 0.267 126 G C 0.108 174.986 174.900 -0.036 0.000 0.975 126 G CA 0.193 45.315 45.100 0.037 0.000 0.644 126 G HN 0.675 nan 8.290 nan 0.000 0.537 127 I N 2.313 122.862 120.570 -0.034 0.000 2.618 127 I HA 0.116 4.287 4.170 0.001 0.000 0.284 127 I C 0.813 176.894 176.117 -0.060 0.000 1.146 127 I CA -0.619 60.627 61.300 -0.091 0.000 1.425 127 I CB 0.378 38.358 38.000 -0.032 0.000 1.383 127 I HN 0.091 nan 8.210 nan 0.000 0.562 128 H N 5.333 124.397 119.070 -0.010 0.000 2.848 128 H HA 0.185 4.742 4.556 0.001 0.000 0.317 128 H C -0.409 174.803 175.328 -0.192 0.000 1.046 128 H CA -0.644 55.352 56.048 -0.088 0.000 1.470 128 H CB 0.579 30.309 29.762 -0.054 0.000 1.483 128 H HN 0.519 nan 8.280 nan 0.000 0.548 129 C N 2.987 122.108 119.300 -0.298 0.000 2.456 129 C HA 0.324 4.785 4.460 0.001 0.000 0.325 129 C C 0.489 175.192 174.990 -0.479 0.000 1.217 129 C CA -0.614 58.093 59.018 -0.518 0.000 1.687 129 C CB 1.212 28.313 27.740 -1.065 0.000 2.270 129 C HN 0.780 nan 8.230 nan 0.000 0.499 130 D N 1.025 121.241 120.400 -0.307 0.000 2.549 130 D HA 0.575 5.216 4.640 0.001 0.000 0.251 130 D C -1.084 175.135 176.300 -0.136 0.000 1.153 130 D CA -0.016 53.869 54.000 -0.191 0.000 0.861 130 D CB 1.420 42.133 40.800 -0.145 0.000 1.207 130 D HN 0.287 nan 8.370 nan 0.000 0.543 131 V N 2.929 122.799 119.914 -0.073 0.000 2.417 131 V HA 0.680 4.801 4.120 0.001 0.000 0.291 131 V C 0.022 176.077 176.094 -0.065 0.000 1.024 131 V CA -0.537 61.719 62.300 -0.074 0.000 0.861 131 V CB 1.352 33.083 31.823 -0.154 0.000 0.985 131 V HN 0.684 nan 8.190 nan 0.000 0.436 132 S N 4.494 120.175 115.700 -0.030 0.000 2.667 132 S HA 0.772 5.243 4.470 0.001 0.000 0.292 132 S C -0.820 173.748 174.600 -0.054 0.000 1.126 132 S CA -0.883 57.305 58.200 -0.020 0.000 0.881 132 S CB 1.797 65.014 63.200 0.030 0.000 1.132 132 S HN 0.413 nan 8.310 nan 0.000 0.492 133 I N 1.775 122.327 120.570 -0.030 0.000 2.371 133 I HA 0.482 4.652 4.170 0.001 0.000 0.290 133 I C 1.171 177.220 176.117 -0.114 0.000 1.028 133 I CA 0.315 61.587 61.300 -0.047 0.000 1.345 133 I CB 0.638 38.708 38.000 0.117 0.000 1.407 133 I HN 1.164 nan 8.210 nan 0.000 0.501 134 G N 4.873 113.446 108.800 -0.379 0.000 2.371 134 G HA2 -0.315 3.646 3.960 0.001 0.000 0.299 134 G HA3 -0.315 3.646 3.960 0.001 0.000 0.299 134 G C 0.303 175.090 174.900 -0.187 0.000 1.014 134 G CA -0.149 44.666 45.100 -0.474 0.000 1.097 134 G HN 0.743 nan 8.290 nan 0.000 0.512 135 N N 0.556 119.099 118.700 -0.262 0.000 3.050 135 N HA 0.136 4.876 4.740 0.001 0.000 0.289 135 N C 1.815 177.042 175.510 -0.471 0.000 1.209 135 N CA -0.546 52.281 53.050 -0.371 0.000 1.154 135 N CB -0.061 38.113 38.487 -0.523 0.000 1.444 135 N HN 0.325 nan 8.380 nan 0.000 0.529 136 I N 0.178 120.567 120.570 -0.302 0.000 2.315 136 I HA -0.110 4.060 4.170 0.001 0.000 0.248 136 I C 2.273 178.219 176.117 -0.285 0.000 1.117 136 I CA 0.771 61.920 61.300 -0.252 0.000 1.404 136 I CB -1.345 36.555 38.000 -0.167 0.000 1.071 136 I HN 0.347 nan 8.210 nan 0.000 0.419 137 G N 0.980 109.595 108.800 -0.309 0.000 2.421 137 G HA2 -0.169 3.792 3.960 0.001 0.000 0.216 137 G HA3 -0.169 3.792 3.960 0.001 0.000 0.216 137 G C 1.767 176.431 174.900 -0.394 0.000 1.171 137 G CA 0.853 45.771 45.100 -0.303 0.000 0.775 137 G HN 0.449 nan 8.290 nan 0.000 0.543 138 G N 0.551 109.001 108.800 -0.584 0.000 2.491 138 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 138 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 138 G C 1.812 176.360 174.900 -0.586 0.000 1.180 138 G CA 1.448 46.064 45.100 -0.807 0.000 0.774 138 G HN 0.327 nan 8.290 nan 0.000 0.562 139 V N 0.762 120.304 119.914 -0.621 0.000 2.295 139 V HA -0.146 3.975 4.120 0.001 0.000 0.246 139 V C 2.884 178.927 176.094 -0.085 0.000 1.049 139 V CA 2.155 64.327 62.300 -0.214 0.000 1.024 139 V CB -0.371 31.347 31.823 -0.175 0.000 0.648 139 V HN 0.300 nan 8.190 nan 0.000 0.447 140 E N 1.188 121.317 120.200 -0.119 0.000 2.047 140 E HA -0.188 4.163 4.350 0.001 0.000 0.191 140 E C 2.044 178.655 176.600 0.019 0.000 0.987 140 E CA 1.646 58.022 56.400 -0.040 0.000 0.799 140 E CB -0.721 28.951 29.700 -0.046 0.000 0.752 140 E HN 0.867 nan 8.360 nan 0.000 0.449 141 N N 0.372 119.051 118.700 -0.035 0.000 2.331 141 N HA -0.062 4.679 4.740 0.001 0.000 0.180 141 N C 1.587 177.229 175.510 0.221 0.000 1.019 141 N CA 1.287 54.392 53.050 0.091 0.000 0.881 141 N CB -0.548 37.784 38.487 -0.259 0.000 0.972 141 N HN -0.127 nan 8.380 nan 0.000 0.435 142 S N 0.485 116.265 115.700 0.133 0.000 2.402 142 S HA -0.007 4.464 4.470 0.001 0.000 0.229 142 S C 1.601 176.283 174.600 0.138 0.000 1.021 142 S CA 0.841 59.150 58.200 0.182 0.000 0.974 142 S CB -0.149 63.176 63.200 0.208 0.000 0.800 142 S HN 0.437 nan 8.310 nan 0.000 0.484 143 K N 0.776 121.237 120.400 0.101 0.000 2.155 143 K HA 0.106 4.427 4.320 0.001 0.000 0.203 143 K C 1.855 178.488 176.600 0.055 0.000 1.052 143 K CA 0.883 57.211 56.287 0.068 0.000 0.948 143 K CB -0.210 32.320 32.500 0.051 0.000 0.728 143 K HN 0.330 nan 8.250 nan 0.000 0.448 144 I N 0.997 121.616 120.570 0.082 0.000 2.286 144 I HA -0.261 3.909 4.170 0.001 0.000 0.245 144 I C 2.098 178.220 176.117 0.008 0.000 1.104 144 I CA 1.054 62.357 61.300 0.005 0.000 1.397 144 I CB -0.165 37.828 38.000 -0.013 0.000 1.072 144 I HN 0.109 nan 8.210 nan 0.000 0.417 145 L N -0.132 121.174 121.223 0.140 0.000 2.046 145 L HA -0.302 4.039 4.340 0.001 0.000 0.208 145 L C 2.879 179.763 176.870 0.023 0.000 1.077 145 L CA 1.244 56.194 54.840 0.182 0.000 0.747 145 L CB -0.678 41.595 42.059 0.357 0.000 0.896 145 L HN 0.493 nan 8.230 nan 0.000 0.432 146 C N 0.271 119.563 119.300 -0.014 0.000 2.398 146 C HA -0.231 4.229 4.460 0.001 0.000 0.276 146 C C 3.105 178.058 174.990 -0.062 0.000 1.222 146 C CA 1.077 60.045 59.018 -0.082 0.000 1.746 146 C CB -0.750 26.976 27.740 -0.022 0.000 2.039 146 C HN 0.579 nan 8.230 nan 0.000 0.470 147 A N -0.230 122.576 122.820 -0.023 0.000 1.969 147 A HA -0.021 4.300 4.320 0.001 0.000 0.218 147 A C 2.068 179.639 177.584 -0.023 0.000 1.169 147 A CA 1.741 53.774 52.037 -0.007 0.000 0.635 147 A CB -0.619 18.383 19.000 0.003 0.000 0.810 147 A HN 0.691 nan 8.150 nan 0.000 0.445 148 I N -1.151 119.386 120.570 -0.055 0.000 2.163 148 I HA -0.234 3.937 4.170 0.001 0.000 0.240 148 I C 2.693 178.673 176.117 -0.227 0.000 1.081 148 I CA 1.556 62.773 61.300 -0.138 0.000 1.353 148 I CB -0.302 37.646 38.000 -0.087 0.000 1.054 148 I HN 0.330 nan 8.210 nan 0.000 0.407 149 R N 0.618 121.048 120.500 -0.115 0.000 2.105 149 R HA -0.263 4.078 4.340 0.001 0.000 0.239 149 R C 2.275 178.640 176.300 0.109 0.000 1.135 149 R CA 1.708 57.787 56.100 -0.036 0.000 0.967 149 R CB -0.123 29.915 30.300 -0.436 0.000 0.861 149 R HN 0.322 nan 8.270 nan 0.000 0.442 150 Q N -0.342 119.492 119.800 0.056 0.000 2.226 150 Q HA -0.105 4.235 4.340 0.001 0.000 0.204 150 Q C 1.943 178.072 176.000 0.216 0.000 0.975 150 Q CA 1.376 57.254 55.803 0.125 0.000 0.866 150 Q CB 0.083 28.865 28.738 0.074 0.000 0.915 150 Q HN 0.173 nan 8.270 nan 0.000 0.440 151 V N -0.371 119.680 119.914 0.228 0.000 2.278 151 V HA -0.223 3.898 4.120 0.001 0.000 0.251 151 V C 0.946 177.388 176.094 0.579 0.000 1.062 151 V CA 1.805 64.325 62.300 0.368 0.000 1.038 151 V CB -0.293 31.756 31.823 0.375 0.000 0.646 151 V HN 0.452 nan 8.190 nan 0.000 0.447 152 F N -0.771 119.511 119.950 0.553 0.000 3.483 152 F HA 0.303 4.830 4.527 0.001 0.000 0.402 152 F C -2.479 173.611 175.800 0.483 0.000 1.202 152 F CA -1.618 56.673 58.000 0.486 0.000 1.337 152 F CB 1.581 40.832 39.000 0.417 0.000 2.157 152 F HN 0.056 nan 8.300 nan 0.000 0.723 153 P HA -0.170 nan 4.420 nan 0.000 0.215 153 P C 0.960 178.501 177.300 0.401 0.000 1.157 153 P CA 1.558 64.941 63.100 0.472 0.000 0.874 153 P CB 0.301 32.212 31.700 0.351 0.000 0.790 154 D N -1.934 118.714 120.400 0.413 0.000 2.178 154 D HA -0.133 4.507 4.640 0.001 0.000 0.202 154 D C 1.671 177.850 176.300 -0.201 0.000 0.974 154 D CA 0.777 54.899 54.000 0.204 0.000 0.841 154 D CB -0.730 40.277 40.800 0.345 0.000 0.953 154 D HN 0.125 nan 8.370 nan 0.000 0.478 155 F N 0.908 120.442 119.950 -0.693 0.000 2.039 155 F HA -0.211 4.317 4.527 0.001 0.000 0.294 155 F C 2.034 177.583 175.800 -0.418 0.000 1.130 155 F CA 1.308 58.827 58.000 -0.803 0.000 1.189 155 F CB -0.869 37.338 39.000 -1.322 0.000 0.983 155 F HN -0.115 nan 8.300 nan 0.000 0.471 156 Y N 0.729 120.811 120.300 -0.364 0.000 2.224 156 Y HA -0.044 4.506 4.550 0.001 0.000 0.289 156 Y C 2.809 178.731 175.900 0.036 0.000 1.146 156 Y CA 1.284 59.258 58.100 -0.211 0.000 1.182 156 Y CB -1.409 37.155 38.460 0.173 0.000 0.983 156 Y HN 0.192 nan 8.280 nan 0.000 0.524 157 G N -0.247 108.718 108.800 0.276 0.000 2.459 157 G HA2 -0.269 3.692 3.960 0.001 0.000 0.217 157 G HA3 -0.269 3.692 3.960 0.001 0.000 0.217 157 G C 1.943 176.770 174.900 -0.121 0.000 1.183 157 G CA 1.264 46.548 45.100 0.306 0.000 0.776 157 G HN 0.484 nan 8.290 nan 0.000 0.552 158 A N -0.188 122.197 122.820 -0.725 0.000 1.898 158 A HA 0.002 4.323 4.320 0.001 0.000 0.216 158 A C 2.227 179.678 177.584 -0.223 0.000 1.181 158 A CA 1.764 53.306 52.037 -0.827 0.000 0.620 158 A CB -0.745 17.739 19.000 -0.859 0.000 0.819 158 A HN 0.486 nan 8.150 nan 0.000 0.442 159 Y N 0.847 120.916 120.300 -0.385 0.000 2.097 159 Y HA -0.240 4.310 4.550 0.001 0.000 0.282 159 Y C 2.046 177.757 175.900 -0.315 0.000 1.152 159 Y CA 1.861 59.749 58.100 -0.353 0.000 1.136 159 Y CB -0.232 37.899 38.460 -0.549 0.000 0.975 159 Y HN 0.237 nan 8.280 nan 0.000 0.498 160 I N 0.167 120.490 120.570 -0.413 0.000 2.226 160 I HA -0.289 3.882 4.170 0.001 0.000 0.245 160 I C 2.449 178.385 176.117 -0.302 0.000 1.100 160 I CA 2.092 63.049 61.300 -0.573 0.000 1.374 160 I CB -1.762 35.678 38.000 -0.934 0.000 1.057 160 I HN 0.411 nan 8.210 nan 0.000 0.413 161 H N 1.423 120.414 119.070 -0.131 0.000 2.319 161 H HA -0.158 4.399 4.556 0.001 0.000 0.297 161 H C 2.212 177.571 175.328 0.052 0.000 1.097 161 H CA 1.908 57.986 56.048 0.050 0.000 1.285 161 H CB -0.317 29.595 29.762 0.250 0.000 1.368 161 H HN 0.220 nan 8.280 nan 0.000 0.495 162 L N -0.671 120.482 121.223 -0.118 0.000 2.056 162 L HA -0.144 4.196 4.340 0.001 0.000 0.207 162 L C 2.638 179.510 176.870 0.004 0.000 1.078 162 L CA 0.988 55.808 54.840 -0.034 0.000 0.749 162 L CB -0.367 41.760 42.059 0.114 0.000 0.901 162 L HN 0.216 nan 8.230 nan 0.000 0.433 163 V N 0.104 119.856 119.914 -0.270 0.000 2.287 163 V HA -0.331 3.789 4.120 0.001 0.000 0.248 163 V C 2.474 178.542 176.094 -0.045 0.000 1.053 163 V CA 1.926 64.044 62.300 -0.305 0.000 1.027 163 V CB -0.524 30.791 31.823 -0.848 0.000 0.646 163 V HN 0.429 nan 8.190 nan 0.000 0.447 164 K N 0.150 120.465 120.400 -0.141 0.000 2.025 164 K HA -0.088 4.233 4.320 0.001 0.000 0.207 164 K C 2.339 178.914 176.600 -0.042 0.000 1.049 164 K CA 1.417 57.654 56.287 -0.084 0.000 0.933 164 K CB -0.494 31.957 32.500 -0.082 0.000 0.714 164 K HN 0.460 nan 8.250 nan 0.000 0.438 165 A N 0.998 123.778 122.820 -0.066 0.000 1.883 165 A HA -0.218 4.103 4.320 0.001 0.000 0.217 165 A C 1.988 179.681 177.584 0.182 0.000 1.186 165 A CA 1.651 53.704 52.037 0.026 0.000 0.624 165 A CB -0.995 17.934 19.000 -0.120 0.000 0.822 165 A HN 0.651 nan 8.150 nan 0.000 0.444 166 W N 0.686 122.020 121.300 0.056 0.000 2.355 166 W HA -0.025 4.636 4.660 0.001 0.000 0.309 166 W C 2.146 178.556 176.519 -0.180 0.000 1.206 166 W CA 1.996 59.208 57.345 -0.222 0.000 1.284 166 W CB -0.744 28.422 29.460 -0.490 0.000 1.145 166 W HN 0.233 nan 8.180 nan 0.000 0.502 167 G N 0.842 109.405 108.800 -0.394 0.000 2.469 167 G HA2 -0.326 3.634 3.960 0.001 0.000 0.219 167 G HA3 -0.326 3.634 3.960 0.001 0.000 0.219 167 G C 1.519 176.145 174.900 -0.458 0.000 1.150 167 G CA 1.412 46.118 45.100 -0.656 0.000 0.763 167 G HN 0.354 nan 8.290 nan 0.000 0.561 168 K N 0.516 120.771 120.400 -0.242 0.000 2.057 168 K HA 0.136 4.457 4.320 0.001 0.000 0.206 168 K C 2.986 179.485 176.600 -0.168 0.000 1.050 168 K CA 0.873 57.066 56.287 -0.157 0.000 0.935 168 K CB -0.232 32.228 32.500 -0.066 0.000 0.715 168 K HN 0.255 nan 8.250 nan 0.000 0.439 169 A N 1.621 124.340 122.820 -0.168 0.000 1.908 169 A HA -0.145 4.175 4.320 0.001 0.000 0.218 169 A C 1.809 179.272 177.584 -0.202 0.000 1.181 169 A CA 1.384 53.342 52.037 -0.130 0.000 0.627 169 A CB -0.187 18.773 19.000 -0.068 0.000 0.818 169 A HN 0.105 nan 8.150 nan 0.000 0.445 170 R N -0.368 119.899 120.500 -0.388 0.000 2.334 170 R HA 0.124 4.465 4.340 0.001 0.000 0.220 170 R C -0.276 175.901 176.300 -0.205 0.000 0.917 170 R CA 0.495 56.363 56.100 -0.387 0.000 1.073 170 R CB -0.577 29.283 30.300 -0.732 0.000 1.056 170 R HN 0.733 nan 8.270 nan 0.000 0.506 171 E N -0.457 119.619 120.200 -0.206 0.000 2.722 171 E HA -0.182 4.169 4.350 0.001 0.000 0.265 171 E C 0.671 177.210 176.600 -0.102 0.000 1.081 171 E CA 0.643 56.957 56.400 -0.142 0.000 0.781 171 E CB -1.930 27.662 29.700 -0.179 0.000 1.372 171 E HN 0.061 nan 8.360 nan 0.000 0.423 172 V N -0.016 119.763 119.914 -0.225 0.000 2.488 172 V HA -0.076 4.045 4.120 0.001 0.000 0.246 172 V C 1.321 177.366 176.094 -0.082 0.000 1.046 172 V CA 1.401 63.581 62.300 -0.201 0.000 1.053 172 V CB -0.003 31.524 31.823 -0.493 0.000 0.679 172 V HN 0.253 nan 8.190 nan 0.000 0.458 173 I N 1.357 121.847 120.570 -0.133 0.000 2.310 173 I HA 0.554 4.724 4.170 0.001 0.000 0.287 173 I C -0.074 176.001 176.117 -0.070 0.000 1.073 173 I CA -0.021 61.252 61.300 -0.045 0.000 1.216 173 I CB 0.763 38.731 38.000 -0.054 0.000 1.415 173 I HN 0.157 nan 8.210 nan 0.000 0.480 174 A N 7.224 130.007 122.820 -0.062 0.000 3.124 174 A HA 0.481 4.802 4.320 0.001 0.000 0.295 174 A C -2.344 175.200 177.584 -0.067 0.000 1.199 174 A CA -0.773 51.218 52.037 -0.076 0.000 0.845 174 A CB 0.372 19.302 19.000 -0.116 0.000 1.381 174 A HN 0.358 nan 8.150 nan 0.000 0.537 175 P HA -0.202 nan 4.420 nan 0.000 0.218 175 P C 1.349 178.625 177.300 -0.041 0.000 1.148 175 P CA 1.710 64.794 63.100 -0.025 0.000 0.822 175 P CB 0.309 32.008 31.700 -0.001 0.000 0.784 176 E N -0.026 120.146 120.200 -0.047 0.000 2.347 176 E HA -0.120 4.231 4.350 0.001 0.000 0.196 176 E C 1.203 177.763 176.600 -0.066 0.000 1.008 176 E CA 0.575 56.944 56.400 -0.051 0.000 0.852 176 E CB -0.173 29.498 29.700 -0.048 0.000 0.783 176 E HN 0.095 nan 8.360 nan 0.000 0.505 177 R N 0.394 120.843 120.500 -0.085 0.000 2.466 177 R HA 0.201 4.542 4.340 0.001 0.000 0.279 177 R C 0.070 176.301 176.300 -0.114 0.000 0.976 177 R CA 0.428 56.463 56.100 -0.107 0.000 1.081 177 R CB 0.406 30.619 30.300 -0.144 0.000 1.215 177 R HN 0.056 nan 8.270 nan 0.000 0.546 178 S N 0.397 116.040 115.700 -0.094 0.000 3.635 178 S HA -0.176 4.295 4.470 0.001 0.000 0.328 178 S C 0.731 175.242 174.600 -0.148 0.000 1.135 178 S CA 1.417 59.560 58.200 -0.095 0.000 0.942 178 S CB -1.568 61.586 63.200 -0.078 0.000 0.930 178 S HN 0.763 nan 8.310 nan 0.000 0.512 179 T N -1.844 112.603 114.554 -0.177 0.000 2.849 179 T HA 0.804 5.154 4.350 0.001 0.000 0.272 179 T C 0.318 174.880 174.700 -0.231 0.000 1.046 179 T CA -0.913 61.003 62.100 -0.306 0.000 0.983 179 T CB 0.272 68.971 68.868 -0.282 0.000 1.721 179 T HN -0.014 nan 8.240 nan 0.000 0.594 180 F N 2.621 122.502 119.950 -0.115 0.000 2.440 180 F HA 0.390 4.918 4.527 0.001 0.000 0.323 180 F C 1.177 176.937 175.800 -0.067 0.000 1.192 180 F CA -0.790 57.145 58.000 -0.108 0.000 1.252 180 F CB 0.065 38.978 39.000 -0.145 0.000 1.214 180 F HN 0.765 nan 8.300 nan 0.000 0.578 181 N N -1.375 117.446 118.700 0.202 0.000 2.476 181 N HA 0.270 5.010 4.740 0.001 0.000 0.276 181 N C 0.248 175.816 175.510 0.096 0.000 1.204 181 N CA -0.543 52.579 53.050 0.119 0.000 0.974 181 N CB 0.634 39.191 38.487 0.117 0.000 1.204 181 N HN 0.360 nan 8.380 nan 0.000 0.543 182 S N -0.815 114.932 115.700 0.078 0.000 2.382 182 S HA -0.116 4.355 4.470 0.001 0.000 0.228 182 S C 1.165 175.798 174.600 0.056 0.000 1.027 182 S CA 0.743 58.972 58.200 0.048 0.000 0.991 182 S CB -0.713 62.520 63.200 0.054 0.000 0.823 182 S HN 0.550 nan 8.310 nan 0.000 0.469 183 F N 2.582 122.524 119.950 -0.014 0.000 2.134 183 F HA -0.139 4.389 4.527 0.001 0.000 0.299 183 F C 2.347 178.119 175.800 -0.047 0.000 1.097 183 F CA 1.567 59.561 58.000 -0.009 0.000 1.264 183 F CB -0.941 38.062 39.000 0.005 0.000 1.001 183 F HN 0.100 nan 8.300 nan 0.000 0.479 184 T N -0.093 114.385 114.554 -0.125 0.000 2.777 184 T HA -0.127 4.223 4.350 0.001 0.000 0.266 184 T C 2.164 176.604 174.700 -0.433 0.000 1.040 184 T CA 1.632 63.562 62.100 -0.282 0.000 1.141 184 T CB -0.596 68.196 68.868 -0.128 0.000 0.868 184 T HN 0.132 nan 8.240 nan 0.000 0.444 185 V N 1.538 121.236 119.914 -0.360 0.000 2.453 185 V HA -0.138 3.982 4.120 0.001 0.000 0.247 185 V C 2.753 178.685 176.094 -0.270 0.000 1.048 185 V CA 1.702 63.806 62.300 -0.327 0.000 1.049 185 V CB -1.110 30.613 31.823 -0.167 0.000 0.672 185 V HN 0.515 nan 8.190 nan 0.000 0.457 186 T N -0.089 114.294 114.554 -0.284 0.000 2.652 186 T HA -0.229 4.121 4.350 0.001 0.000 0.267 186 T C 2.002 176.530 174.700 -0.287 0.000 1.039 186 T CA 2.284 64.198 62.100 -0.310 0.000 1.153 186 T CB -0.451 68.265 68.868 -0.255 0.000 0.863 186 T HN 0.531 nan 8.240 nan 0.000 0.428 187 T N 2.332 116.662 114.554 -0.373 0.000 2.665 187 T HA -0.105 4.246 4.350 0.001 0.000 0.268 187 T C 2.081 176.691 174.700 -0.149 0.000 1.035 187 T CA 1.438 63.374 62.100 -0.274 0.000 1.151 187 T CB -0.455 68.168 68.868 -0.409 0.000 0.862 187 T HN 0.320 nan 8.240 nan 0.000 0.438 188 M N 0.887 120.367 119.600 -0.199 0.000 2.082 188 M HA -0.133 4.347 4.480 0.001 0.000 0.258 188 M C 2.780 179.161 176.300 0.135 0.000 1.069 188 M CA 1.855 57.077 55.300 -0.131 0.000 1.102 188 M CB -0.491 31.818 32.600 -0.485 0.000 1.336 188 M HN 0.323 nan 8.290 nan 0.000 0.404 189 A N 0.232 123.112 122.820 0.100 0.000 1.930 189 A HA -0.096 4.225 4.320 0.001 0.000 0.217 189 A C 2.090 179.800 177.584 0.210 0.000 1.175 189 A CA 1.304 53.420 52.037 0.133 0.000 0.627 189 A CB -0.888 17.828 19.000 -0.473 0.000 0.815 189 A HN 0.470 nan 8.150 nan 0.000 0.443 190 L N -1.295 119.968 121.223 0.068 0.000 2.141 190 L HA -0.145 4.195 4.340 0.001 0.000 0.209 190 L C 2.769 179.646 176.870 0.011 0.000 1.094 190 L CA 1.502 56.377 54.840 0.059 0.000 0.763 190 L CB -0.438 41.627 42.059 0.010 0.000 0.908 190 L HN 0.530 nan 8.230 nan 0.000 0.437 191 M N -0.336 119.256 119.600 -0.014 0.000 2.159 191 M HA -0.169 4.312 4.480 0.001 0.000 0.263 191 M C 2.160 178.336 176.300 -0.206 0.000 1.063 191 M CA 1.464 56.711 55.300 -0.088 0.000 1.110 191 M CB 0.071 32.619 32.600 -0.086 0.000 1.374 191 M HN 0.051 nan 8.290 nan 0.000 0.411 192 V N 1.062 120.829 119.914 -0.245 0.000 2.332 192 V HA -0.304 3.817 4.120 0.001 0.000 0.248 192 V C 2.357 178.360 176.094 -0.150 0.000 1.055 192 V CA 1.634 63.715 62.300 -0.365 0.000 1.038 192 V CB -0.775 30.921 31.823 -0.210 0.000 0.651 192 V HN 0.528 nan 8.190 nan 0.000 0.450 193 L N -0.621 120.553 121.223 -0.080 0.000 2.017 193 L HA -0.243 4.098 4.340 0.001 0.000 0.208 193 L C 2.759 179.606 176.870 -0.040 0.000 1.073 193 L CA 1.752 56.556 54.840 -0.059 0.000 0.745 193 L CB -0.757 41.279 42.059 -0.037 0.000 0.894 193 L HN 0.382 nan 8.230 nan 0.000 0.432 194 Q N -0.144 119.607 119.800 -0.081 0.000 2.062 194 Q HA -0.256 4.085 4.340 0.001 0.000 0.209 194 Q C 2.101 178.059 176.000 -0.070 0.000 0.996 194 Q CA 1.688 57.422 55.803 -0.114 0.000 0.859 194 Q CB -0.209 28.449 28.738 -0.134 0.000 0.920 194 Q HN 0.474 nan 8.270 nan 0.000 0.415 195 E N 0.429 120.587 120.200 -0.069 0.000 2.204 195 E HA -0.139 4.212 4.350 0.001 0.000 0.195 195 E C 1.887 178.503 176.600 0.027 0.000 0.990 195 E CA 0.826 57.219 56.400 -0.012 0.000 0.821 195 E CB -0.017 29.690 29.700 0.012 0.000 0.750 195 E HN 0.431 nan 8.360 nan 0.000 0.477 196 L N -0.570 120.670 121.223 0.029 0.000 2.558 196 L HA 0.128 4.469 4.340 0.001 0.000 0.225 196 L C 1.370 178.289 176.870 0.082 0.000 1.128 196 L CA 0.429 55.319 54.840 0.083 0.000 0.868 196 L CB -0.038 42.098 42.059 0.128 0.000 1.006 196 L HN 0.183 nan 8.230 nan 0.000 0.454 197 G N 0.439 109.275 108.800 0.060 0.000 2.136 197 G HA2 -0.274 3.687 3.960 0.001 0.000 0.242 197 G HA3 -0.274 3.687 3.960 0.001 0.000 0.242 197 G C 0.504 175.513 174.900 0.182 0.000 0.989 197 G CA 0.117 45.274 45.100 0.094 0.000 0.682 197 G HN 0.327 nan 8.290 nan 0.000 0.522 198 L N -0.967 120.344 121.223 0.146 0.000 2.769 198 L HA 0.651 4.992 4.340 0.001 0.000 0.240 198 L C 0.238 177.262 176.870 0.257 0.000 1.163 198 L CA -0.168 54.804 54.840 0.220 0.000 0.962 198 L CB 0.524 42.657 42.059 0.124 0.000 1.258 198 L HN 0.226 nan 8.230 nan 0.000 0.513 199 L N 0.146 121.306 121.223 -0.105 0.000 2.591 199 L HA 0.549 4.889 4.340 0.001 0.000 0.257 199 L C -2.736 173.632 176.870 -0.837 0.000 0.935 199 L CA -1.227 53.221 54.840 -0.653 0.000 0.873 199 L CB 2.309 44.206 42.059 -0.271 0.000 1.397 199 L HN -0.266 nan 8.230 nan 0.000 0.414 200 P HA 0.261 nan 4.420 nan 0.000 0.276 200 P C -0.904 175.896 177.300 -0.833 0.000 1.244 200 P CA -0.239 62.386 63.100 -0.791 0.000 0.801 200 P CB 1.206 32.478 31.700 -0.712 0.000 1.006 201 V N 2.923 122.515 119.914 -0.537 0.000 2.488 201 V HA 0.084 4.204 4.120 0.001 0.000 0.277 201 V C 0.524 176.327 176.094 -0.485 0.000 1.046 201 V CA -0.001 62.039 62.300 -0.434 0.000 0.986 201 V CB -0.525 31.170 31.823 -0.214 0.000 0.989 201 V HN 0.336 nan 8.190 nan 0.000 0.475 202 F N 3.297 123.189 119.950 -0.098 0.000 2.669 202 F HA 0.133 4.660 4.527 0.001 0.000 0.353 202 F C 1.836 177.638 175.800 0.003 0.000 1.192 202 F CA -0.180 57.780 58.000 -0.067 0.000 1.317 202 F CB -0.283 38.645 39.000 -0.120 0.000 1.652 202 F HN 0.609 nan 8.300 nan 0.000 0.608 203 S N -1.152 114.600 115.700 0.086 0.000 2.607 203 S HA -0.036 4.434 4.470 0.001 0.000 0.224 203 S C 1.044 175.724 174.600 0.133 0.000 0.969 203 S CA 0.013 58.275 58.200 0.105 0.000 0.927 203 S CB -0.165 63.057 63.200 0.037 0.000 0.772 203 S HN 0.287 nan 8.310 nan 0.000 0.533 204 K N 3.031 123.513 120.400 0.138 0.000 3.022 204 K HA 0.388 4.708 4.320 0.001 0.000 0.178 204 K C -3.002 173.684 176.600 0.144 0.000 1.089 204 K CA -2.523 53.841 56.287 0.129 0.000 0.916 204 K CB 0.591 33.149 32.500 0.098 0.000 1.159 204 K HN 0.141 nan 8.250 nan 0.000 0.592 205 P HA 0.045 nan 4.420 nan 0.000 0.267 205 P C -0.022 177.367 177.300 0.148 0.000 1.205 205 P CA 0.048 63.249 63.100 0.168 0.000 0.765 205 P CB 1.215 33.045 31.700 0.217 0.000 0.828 206 T N -1.197 113.433 114.554 0.126 0.000 3.132 206 T HA 0.290 4.641 4.350 0.001 0.000 0.274 206 T C 0.920 175.680 174.700 0.102 0.000 1.011 206 T CA -0.349 61.813 62.100 0.103 0.000 0.899 206 T CB -0.367 68.549 68.868 0.080 0.000 1.089 206 T HN 0.416 nan 8.240 nan 0.000 0.543 207 G N 0.901 109.784 108.800 0.138 0.000 2.554 207 G HA2 0.202 4.163 3.960 0.001 0.000 0.238 207 G HA3 0.202 4.163 3.960 0.001 0.000 0.238 207 G C 0.612 175.575 174.900 0.105 0.000 1.259 207 G CA -0.393 44.802 45.100 0.158 0.000 0.843 207 G HN 0.427 nan 8.290 nan 0.000 0.582 208 E N 0.448 120.658 120.200 0.017 0.000 2.233 208 E HA -0.166 4.184 4.350 0.001 0.000 0.199 208 E C 0.856 177.154 176.600 -0.503 0.000 1.004 208 E CA 1.307 57.531 56.400 -0.295 0.000 0.819 208 E CB -0.098 29.312 29.700 -0.483 0.000 0.738 208 E HN 0.549 nan 8.360 nan 0.000 0.478 209 F N -1.594 118.482 119.950 0.211 0.000 2.698 209 F HA 0.356 4.884 4.527 0.001 0.000 0.304 209 F C 1.228 177.261 175.800 0.388 0.000 1.108 209 F CA 0.244 58.400 58.000 0.259 0.000 1.263 209 F CB 1.307 40.478 39.000 0.285 0.000 1.013 209 F HN 0.057 nan 8.300 nan 0.000 0.532 210 G N 0.399 109.422 108.800 0.372 0.000 2.159 210 G HA2 -0.253 3.708 3.960 0.001 0.000 0.256 210 G HA3 -0.253 3.708 3.960 0.001 0.000 0.256 210 G C 0.250 175.421 174.900 0.451 0.000 0.977 210 G CA 0.313 45.625 45.100 0.354 0.000 0.652 210 G HN 0.383 nan 8.290 nan 0.000 0.531 211 E N 0.434 120.887 120.200 0.422 0.000 2.314 211 E HA 0.598 4.949 4.350 0.001 0.000 0.262 211 E C -0.013 176.687 176.600 0.167 0.000 1.093 211 E CA -1.107 55.434 56.400 0.235 0.000 0.908 211 E CB 1.424 31.218 29.700 0.156 0.000 1.091 211 E HN 0.462 nan 8.360 nan 0.000 0.425 212 L N 1.921 123.201 121.223 0.096 0.000 2.367 212 L HA 0.208 4.549 4.340 0.001 0.000 0.275 212 L C 0.186 177.110 176.870 0.090 0.000 1.129 212 L CA 0.263 55.163 54.840 0.099 0.000 0.839 212 L CB 0.939 43.038 42.059 0.066 0.000 1.133 212 L HN 0.783 nan 8.230 nan 0.000 0.453 213 T N 1.126 115.725 114.554 0.075 0.000 2.936 213 T HA 0.371 4.722 4.350 0.001 0.000 0.282 213 T C 1.205 175.924 174.700 0.031 0.000 1.003 213 T CA -0.537 61.603 62.100 0.067 0.000 1.005 213 T CB 1.202 70.117 68.868 0.079 0.000 1.097 213 T HN 0.297 nan 8.240 nan 0.000 0.532 214 V N 1.350 121.284 119.914 0.034 0.000 2.343 214 V HA -0.077 4.044 4.120 0.001 0.000 0.247 214 V C 3.086 179.191 176.094 0.019 0.000 1.051 214 V CA 2.324 64.634 62.300 0.017 0.000 1.036 214 V CB -1.526 30.315 31.823 0.029 0.000 0.654 214 V HN 1.067 nan 8.190 nan 0.000 0.451 215 A N -0.257 122.585 122.820 0.036 0.000 1.902 215 A HA -0.241 4.080 4.320 0.001 0.000 0.217 215 A C 1.983 179.598 177.584 0.053 0.000 1.181 215 A CA 1.893 53.957 52.037 0.044 0.000 0.623 215 A CB -0.631 18.398 19.000 0.048 0.000 0.818 215 A HN 0.527 nan 8.150 nan 0.000 0.443 216 D N 0.305 120.739 120.400 0.056 0.000 2.126 216 D HA -0.171 4.469 4.640 0.001 0.000 0.190 216 D C 2.256 178.616 176.300 0.100 0.000 1.001 216 D CA 1.935 55.982 54.000 0.078 0.000 0.841 216 D CB -0.542 40.304 40.800 0.078 0.000 0.949 216 D HN 0.428 nan 8.370 nan 0.000 0.446 217 A N 0.837 123.670 122.820 0.021 0.000 1.873 217 A HA -0.195 4.126 4.320 0.001 0.000 0.215 217 A C 2.118 179.769 177.584 0.111 0.000 1.186 217 A CA 1.632 53.673 52.037 0.005 0.000 0.616 217 A CB -0.616 18.187 19.000 -0.328 0.000 0.823 217 A HN 0.218 nan 8.150 nan 0.000 0.442 218 E N -0.919 119.315 120.200 0.056 0.000 2.118 218 E HA -0.176 4.175 4.350 0.001 0.000 0.195 218 E C 2.093 178.743 176.600 0.085 0.000 0.992 218 E CA 1.226 57.666 56.400 0.065 0.000 0.804 218 E CB -0.201 29.527 29.700 0.047 0.000 0.741 218 E HN 0.484 nan 8.360 nan 0.000 0.458 219 M N 0.092 119.743 119.600 0.086 0.000 2.132 219 M HA -0.119 4.362 4.480 0.001 0.000 0.263 219 M C 2.390 178.748 176.300 0.096 0.000 1.065 219 M CA 0.930 56.280 55.300 0.082 0.000 1.122 219 M CB -0.472 32.172 32.600 0.075 0.000 1.365 219 M HN 0.182 nan 8.290 nan 0.000 0.411 220 L N 0.403 121.699 121.223 0.122 0.000 2.093 220 L HA -0.107 4.234 4.340 0.001 0.000 0.208 220 L C 2.128 179.068 176.870 0.116 0.000 1.085 220 L CA 1.498 56.401 54.840 0.106 0.000 0.755 220 L CB -0.576 41.543 42.059 0.100 0.000 0.904 220 L HN 0.195 nan 8.230 nan 0.000 0.435 221 L N -1.155 120.153 121.223 0.141 0.000 2.056 221 L HA -0.211 4.129 4.340 0.001 0.000 0.207 221 L C 2.595 179.567 176.870 0.169 0.000 1.078 221 L CA 1.390 56.321 54.840 0.152 0.000 0.749 221 L CB -0.642 41.495 42.059 0.131 0.000 0.901 221 L HN 0.404 nan 8.230 nan 0.000 0.433 222 Q N 0.372 120.246 119.800 0.123 0.000 2.133 222 Q HA -0.326 4.015 4.340 0.001 0.000 0.208 222 Q C 2.012 178.072 176.000 0.099 0.000 0.991 222 Q CA 2.385 58.248 55.803 0.099 0.000 0.867 222 Q CB 0.020 28.803 28.738 0.074 0.000 0.911 222 Q HN 0.381 nan 8.270 nan 0.000 0.417 223 E N -0.658 119.606 120.200 0.107 0.000 2.371 223 E HA -0.013 4.338 4.350 0.001 0.000 0.194 223 E C -0.257 176.409 176.600 0.110 0.000 1.012 223 E CA -0.155 56.298 56.400 0.089 0.000 0.860 223 E CB 0.002 29.747 29.700 0.076 0.000 0.811 223 E HN 0.275 nan 8.360 nan 0.000 0.502 224 F N 1.884 121.838 119.950 0.008 0.000 2.484 224 F HA 0.219 4.746 4.527 0.001 0.000 0.360 224 F C -0.258 175.550 175.800 0.013 0.000 1.101 224 F CA -0.170 57.828 58.000 -0.003 0.000 1.251 224 F CB 0.526 39.518 39.000 -0.012 0.000 1.132 224 F HN -0.301 nan 8.300 nan 0.000 0.570 225 K N 7.704 127.544 120.400 -0.934 0.000 2.292 225 K HA 0.384 4.705 4.320 0.001 0.000 0.257 225 K C -0.730 175.200 176.600 -1.116 0.000 0.940 225 K CA -0.717 55.122 56.287 -0.747 0.000 0.811 225 K CB 2.190 34.468 32.500 -0.370 0.000 1.120 225 K HN 0.663 nan 8.250 nan 0.000 0.428 226 L N 3.116 123.953 121.223 -0.645 0.000 2.472 226 L HA 0.215 4.556 4.340 0.001 0.000 0.260 226 L C -1.846 174.854 176.870 -0.284 0.000 1.209 226 L CA -1.751 52.806 54.840 -0.471 0.000 0.817 226 L CB -0.020 41.813 42.059 -0.377 0.000 1.106 226 L HN 0.286 nan 8.230 nan 0.000 0.479 227 P HA 0.003 nan 4.420 nan 0.000 0.265 227 P C -2.093 175.247 177.300 0.067 0.000 1.187 227 P CA -0.777 62.312 63.100 -0.018 0.000 0.766 227 P CB 0.013 31.766 31.700 0.090 0.000 0.820 228 P HA -0.185 nan 4.420 nan 0.000 0.217 228 P C 1.411 178.739 177.300 0.046 0.000 1.148 228 P CA 0.833 63.945 63.100 0.021 0.000 0.828 228 P CB -0.235 31.461 31.700 -0.006 0.000 0.783 229 I N -1.946 118.647 120.570 0.039 0.000 2.399 229 I HA -0.268 3.902 4.170 0.001 0.000 0.254 229 I C 1.822 177.907 176.117 -0.053 0.000 1.146 229 I CA 1.549 62.828 61.300 -0.034 0.000 1.412 229 I CB -0.555 37.376 38.000 -0.114 0.000 1.076 229 I HN -0.069 nan 8.210 nan 0.000 0.432 230 Y N 0.465 120.732 120.300 -0.056 0.000 2.421 230 Y HA -0.213 4.337 4.550 0.001 0.000 0.292 230 Y C 2.048 177.993 175.900 0.074 0.000 1.136 230 Y CA 1.188 59.283 58.100 -0.008 0.000 1.255 230 Y CB -0.422 38.021 38.460 -0.028 0.000 0.991 230 Y HN 0.232 nan 8.280 nan 0.000 0.552 231 D N -1.008 119.502 120.400 0.183 0.000 2.309 231 D HA -0.124 4.516 4.640 0.001 0.000 0.212 231 D C 1.810 178.216 176.300 0.176 0.000 0.968 231 D CA 1.439 55.542 54.000 0.171 0.000 0.882 231 D CB -0.247 40.588 40.800 0.058 0.000 0.918 231 D HN 0.328 nan 8.370 nan 0.000 0.503 232 S N -0.741 115.015 115.700 0.093 0.000 2.572 232 S HA 0.110 4.581 4.470 0.001 0.000 0.228 232 S C 1.003 175.634 174.600 0.052 0.000 0.963 232 S CA -0.322 57.912 58.200 0.057 0.000 0.939 232 S CB 0.191 63.393 63.200 0.003 0.000 0.804 232 S HN -0.041 nan 8.310 nan 0.000 0.480 233 L N 1.283 122.547 121.223 0.068 0.000 2.808 233 L HA 0.413 4.753 4.340 0.001 0.000 0.246 233 L C 1.471 178.422 176.870 0.134 0.000 1.153 233 L CA 0.292 55.156 54.840 0.039 0.000 0.956 233 L CB -0.707 41.317 42.059 -0.058 0.000 1.270 233 L HN 0.436 nan 8.230 nan 0.000 0.528 234 H N -0.969 118.203 119.070 0.170 0.000 2.535 234 H HA 0.170 4.727 4.556 0.001 0.000 0.273 234 H C 0.244 175.656 175.328 0.141 0.000 0.983 234 H CA 0.810 56.961 56.048 0.171 0.000 1.238 234 H CB 1.032 30.770 29.762 -0.040 0.000 1.412 234 H HN 0.313 nan 8.280 nan 0.000 0.562 235 D N 0.070 120.583 120.400 0.189 0.000 2.527 235 D HA 0.045 4.686 4.640 0.001 0.000 0.224 235 D C -0.270 176.083 176.300 0.087 0.000 1.217 235 D CA 0.225 54.300 54.000 0.124 0.000 0.819 235 D CB 1.320 42.174 40.800 0.090 0.000 1.061 235 D HN 0.156 nan 8.370 nan 0.000 0.515 236 D N 0.957 121.408 120.400 0.085 0.000 2.478 236 D HA 0.072 4.713 4.640 0.001 0.000 0.240 236 D C 0.224 176.555 176.300 0.052 0.000 1.364 236 D CA -0.296 53.736 54.000 0.054 0.000 0.987 236 D CB 1.529 42.348 40.800 0.033 0.000 1.328 236 D HN -0.343 nan 8.370 nan 0.000 0.584 237 D N 1.973 122.407 120.400 0.055 0.000 2.264 237 D HA -0.081 4.559 4.640 0.001 0.000 0.208 237 D C 1.465 177.786 176.300 0.035 0.000 0.966 237 D CA 0.742 54.777 54.000 0.057 0.000 0.864 237 D CB 0.556 41.397 40.800 0.069 0.000 0.933 237 D HN 0.602 nan 8.370 nan 0.000 0.499 238 E N 0.485 120.698 120.200 0.021 0.000 2.072 238 E HA -0.141 4.209 4.350 0.001 0.000 0.191 238 E C 1.938 178.540 176.600 0.003 0.000 0.985 238 E CA 0.819 57.225 56.400 0.009 0.000 0.801 238 E CB 0.100 29.800 29.700 0.001 0.000 0.750 238 E HN 0.253 nan 8.360 nan 0.000 0.452 239 K N 0.545 120.941 120.400 -0.005 0.000 2.025 239 K HA -0.127 4.194 4.320 0.001 0.000 0.207 239 K C 2.224 178.794 176.600 -0.050 0.000 1.049 239 K CA 0.742 57.009 56.287 -0.032 0.000 0.933 239 K CB -0.181 32.295 32.500 -0.040 0.000 0.714 239 K HN 0.001 nan 8.250 nan 0.000 0.438 240 L N 1.039 122.244 121.223 -0.029 0.000 2.046 240 L HA -0.042 4.299 4.340 0.001 0.000 0.208 240 L C 2.108 178.985 176.870 0.011 0.000 1.077 240 L CA 1.972 56.784 54.840 -0.048 0.000 0.747 240 L CB -1.000 41.053 42.059 -0.010 0.000 0.896 240 L HN 0.214 nan 8.230 nan 0.000 0.432 241 G N -1.244 107.584 108.800 0.047 0.000 2.450 241 G HA2 -0.261 3.699 3.960 0.001 0.000 0.220 241 G HA3 -0.261 3.699 3.960 0.001 0.000 0.220 241 G C 1.453 176.453 174.900 0.167 0.000 1.130 241 G CA 0.831 45.993 45.100 0.103 0.000 0.760 241 G HN 0.542 nan 8.290 nan 0.000 0.557 242 E N 0.298 120.561 120.200 0.105 0.000 2.077 242 E HA -0.025 4.325 4.350 0.001 0.000 0.193 242 E C 2.923 179.648 176.600 0.207 0.000 0.989 242 E CA 0.767 57.257 56.400 0.150 0.000 0.800 242 E CB -0.138 29.593 29.700 0.050 0.000 0.746 242 E HN 0.426 nan 8.360 nan 0.000 0.452 243 A N 0.714 123.581 122.820 0.079 0.000 1.898 243 A HA -0.122 4.199 4.320 0.001 0.000 0.216 243 A C 2.456 180.232 177.584 0.320 0.000 1.181 243 A CA 1.033 53.120 52.037 0.083 0.000 0.620 243 A CB -0.552 18.298 19.000 -0.251 0.000 0.819 243 A HN 0.117 nan 8.150 nan 0.000 0.442 244 V N -1.164 118.938 119.914 0.315 0.000 2.407 244 V HA -0.223 3.897 4.120 0.001 0.000 0.248 244 V C 2.264 178.561 176.094 0.338 0.000 1.055 244 V CA 2.004 64.490 62.300 0.310 0.000 1.049 244 V CB -0.959 30.981 31.823 0.195 0.000 0.662 244 V HN 0.619 nan 8.190 nan 0.000 0.455 245 F N 0.450 120.541 119.950 0.236 0.000 2.134 245 F HA -0.194 4.333 4.527 0.001 0.000 0.299 245 F C 2.092 178.038 175.800 0.245 0.000 1.097 245 F CA 1.702 59.854 58.000 0.255 0.000 1.264 245 F CB -0.455 38.694 39.000 0.249 0.000 1.001 245 F HN 0.207 nan 8.300 nan 0.000 0.479 246 F N 0.218 120.236 119.950 0.114 0.000 2.102 246 F HA -0.210 4.318 4.527 0.001 0.000 0.298 246 F C 2.377 178.160 175.800 -0.028 0.000 1.105 246 F CA 1.841 59.843 58.000 0.003 0.000 1.239 246 F CB -1.004 38.048 39.000 0.085 0.000 0.991 246 F HN 0.035 nan 8.300 nan 0.000 0.474 247 C N 0.858 120.275 119.300 0.195 0.000 2.413 247 C HA -0.166 4.295 4.460 0.001 0.000 0.276 247 C C 2.819 177.874 174.990 0.108 0.000 1.248 247 C CA 1.065 60.115 59.018 0.054 0.000 1.742 247 C CB -1.462 26.226 27.740 -0.086 0.000 2.017 247 C HN 0.543 nan 8.230 nan 0.000 0.481 248 L N 0.200 121.498 121.223 0.125 0.000 2.046 248 L HA -0.227 4.114 4.340 0.001 0.000 0.208 248 L C 2.848 179.669 176.870 -0.081 0.000 1.077 248 L CA 1.521 56.410 54.840 0.081 0.000 0.747 248 L CB -0.777 41.292 42.059 0.016 0.000 0.896 248 L HN 0.480 nan 8.230 nan 0.000 0.432 249 Q N -0.479 119.115 119.800 -0.342 0.000 2.061 249 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 249 Q C 2.403 178.246 176.000 -0.263 0.000 0.984 249 Q CA 1.321 56.890 55.803 -0.391 0.000 0.846 249 Q CB -0.145 28.274 28.738 -0.531 0.000 0.902 249 Q HN 0.393 nan 8.270 nan 0.000 0.421 250 R N 0.070 120.393 120.500 -0.294 0.000 2.081 250 R HA -0.113 4.227 4.340 0.001 0.000 0.235 250 R C 2.085 178.368 176.300 -0.027 0.000 1.131 250 R CA 0.999 56.972 56.100 -0.212 0.000 0.960 250 R CB -0.894 29.241 30.300 -0.275 0.000 0.856 250 R HN 0.300 nan 8.270 nan 0.000 0.436 251 F N 1.610 121.519 119.950 -0.069 0.000 2.069 251 F HA -0.207 4.321 4.527 0.001 0.000 0.298 251 F C 2.260 178.107 175.800 0.079 0.000 1.113 251 F CA 1.667 59.686 58.000 0.032 0.000 1.214 251 F CB -0.443 38.625 39.000 0.113 0.000 0.978 251 F HN 0.035 nan 8.300 nan 0.000 0.474 252 A N -0.166 122.603 122.820 -0.085 0.000 1.902 252 A HA -0.222 4.099 4.320 0.001 0.000 0.217 252 A C 2.286 179.804 177.584 -0.110 0.000 1.181 252 A CA 1.765 53.722 52.037 -0.133 0.000 0.623 252 A CB -1.045 17.856 19.000 -0.164 0.000 0.818 252 A HN 0.626 nan 8.150 nan 0.000 0.443 253 E N -1.697 118.425 120.200 -0.130 0.000 2.046 253 E HA -0.216 4.134 4.350 0.001 0.000 0.190 253 E C 1.846 178.346 176.600 -0.168 0.000 0.982 253 E CA 1.099 57.421 56.400 -0.130 0.000 0.800 253 E CB -0.342 29.276 29.700 -0.137 0.000 0.756 253 E HN 0.682 nan 8.360 nan 0.000 0.449 254 Y N -0.197 119.892 120.300 -0.352 0.000 2.081 254 Y HA -0.318 4.233 4.550 0.001 0.000 0.280 254 Y C 1.723 177.236 175.900 -0.644 0.000 1.163 254 Y CA 2.260 60.052 58.100 -0.514 0.000 1.135 254 Y CB -0.165 37.877 38.460 -0.697 0.000 0.970 254 Y HN 0.165 nan 8.280 nan 0.000 0.498 255 Y N -1.331 118.795 120.300 -0.290 0.000 2.523 255 Y HA 0.147 4.698 4.550 0.001 0.000 0.279 255 Y C 2.214 177.843 175.900 -0.452 0.000 1.139 255 Y CA 0.401 58.165 58.100 -0.559 0.000 1.296 255 Y CB -0.634 37.018 38.460 -1.347 0.000 1.045 255 Y HN 0.195 nan 8.280 nan 0.000 0.538 256 A N 0.040 122.765 122.820 -0.157 0.000 2.066 256 A HA -0.096 4.225 4.320 0.001 0.000 0.218 256 A C 1.913 179.489 177.584 -0.013 0.000 1.157 256 A CA 1.347 53.390 52.037 0.010 0.000 0.670 256 A CB -0.209 18.818 19.000 0.045 0.000 0.804 256 A HN 0.371 nan 8.150 nan 0.000 0.453 257 K N -2.433 117.911 120.400 -0.093 0.000 2.380 257 K HA 0.157 4.478 4.320 0.001 0.000 0.198 257 K C -0.243 176.258 176.600 -0.166 0.000 1.070 257 K CA -0.392 55.820 56.287 -0.124 0.000 1.040 257 K CB 0.255 32.650 32.500 -0.174 0.000 0.903 257 K HN 0.401 nan 8.250 nan 0.000 0.549 258 Y N 2.968 123.056 120.300 -0.353 0.000 2.620 258 Y HA -0.073 4.478 4.550 0.001 0.000 0.330 258 Y C 0.027 175.704 175.900 -0.372 0.000 1.186 258 Y CA -0.570 57.232 58.100 -0.497 0.000 1.467 258 Y CB 0.263 38.351 38.460 -0.621 0.000 1.262 258 Y HN -0.024 nan 8.280 nan 0.000 0.550 259 D N 5.534 125.386 120.400 -0.913 0.000 2.374 259 D HA 0.041 4.682 4.640 0.001 0.000 0.240 259 D C 0.023 175.876 176.300 -0.746 0.000 1.229 259 D CA 0.220 53.849 54.000 -0.619 0.000 0.895 259 D CB -0.196 40.338 40.800 -0.443 0.000 1.046 259 D HN 0.515 nan 8.370 nan 0.000 0.498 260 F N 1.250 121.038 119.950 -0.269 0.000 2.615 260 F HA -0.061 4.467 4.527 0.001 0.000 0.297 260 F C 2.646 178.350 175.800 -0.160 0.000 1.124 260 F CA 0.495 58.422 58.000 -0.122 0.000 1.451 260 F CB -0.117 38.876 39.000 -0.010 0.000 1.103 260 F HN 0.399 nan 8.300 nan 0.000 0.569 261 S N -0.306 115.381 115.700 -0.021 0.000 2.419 261 S HA -0.100 4.371 4.470 0.001 0.000 0.233 261 S C 1.934 176.455 174.600 -0.131 0.000 1.016 261 S CA 1.037 59.203 58.200 -0.057 0.000 0.974 261 S CB -0.392 62.775 63.200 -0.056 0.000 0.786 261 S HN 0.223 nan 8.310 nan 0.000 0.492 262 A N 1.066 123.748 122.820 -0.230 0.000 1.999 262 A HA 0.661 4.981 4.320 0.001 0.000 0.200 262 A C 1.282 178.567 177.584 -0.499 0.000 1.363 262 A CA 0.407 52.187 52.037 -0.427 0.000 0.844 262 A CB -0.619 18.216 19.000 -0.275 0.000 0.954 262 A HN 0.638 nan 8.150 nan 0.000 0.481 263 G N -0.213 108.389 108.800 -0.330 0.000 2.437 263 G HA2 0.484 4.444 3.960 0.001 0.000 0.319 263 G HA3 0.484 4.444 3.960 0.001 0.000 0.319 263 G C -0.024 174.934 174.900 0.097 0.000 1.158 263 G CA 0.458 45.460 45.100 -0.164 0.000 0.899 263 G HN 0.590 nan 8.290 nan 0.000 0.502 264 T N -2.595 112.089 114.554 0.215 0.000 2.940 264 T HA 0.636 4.986 4.350 0.001 0.000 0.288 264 T C -0.615 174.263 174.700 0.297 0.000 1.045 264 T CA -0.737 61.517 62.100 0.257 0.000 1.018 264 T CB 1.731 70.641 68.868 0.070 0.000 1.151 264 T HN 0.395 nan 8.240 nan 0.000 0.529 265 V N 2.141 122.195 119.914 0.234 0.000 2.370 265 V HA 0.709 4.830 4.120 0.001 0.000 0.279 265 V C 0.136 176.296 176.094 0.109 0.000 1.029 265 V CA -0.394 61.991 62.300 0.142 0.000 0.870 265 V CB 0.716 32.616 31.823 0.128 0.000 0.984 265 V HN 1.159 nan 8.190 nan 0.000 0.451 266 S N 4.546 120.323 115.700 0.128 0.000 2.541 266 S HA 0.573 5.044 4.470 0.001 0.000 0.271 266 S C 0.052 174.747 174.600 0.159 0.000 1.133 266 S CA -0.716 57.587 58.200 0.172 0.000 0.876 266 S CB 1.818 65.161 63.200 0.238 0.000 1.105 266 S HN 0.501 nan 8.310 nan 0.000 0.470 267 L N 3.562 124.901 121.223 0.193 0.000 2.529 267 L HA 0.289 4.630 4.340 0.001 0.000 0.223 267 L C 1.552 178.559 176.870 0.228 0.000 1.113 267 L CA 0.331 55.271 54.840 0.166 0.000 0.861 267 L CB -0.306 41.800 42.059 0.079 0.000 1.012 267 L HN 0.684 nan 8.230 nan 0.000 0.461 268 I N -1.082 119.636 120.570 0.247 0.000 2.339 268 I HA -0.146 4.025 4.170 0.001 0.000 0.245 268 I C 0.813 177.074 176.117 0.240 0.000 1.096 268 I CA 0.953 62.414 61.300 0.269 0.000 1.408 268 I CB 0.231 38.423 38.000 0.320 0.000 1.092 268 I HN 0.201 nan 8.210 nan 0.000 0.423 269 H N 0.733 119.903 119.070 0.168 0.000 2.651 269 H HA 0.297 4.853 4.556 0.001 0.000 0.252 269 H C -2.634 172.773 175.328 0.132 0.000 1.365 269 H CA -1.838 54.295 56.048 0.141 0.000 1.539 269 H CB 0.878 30.736 29.762 0.161 0.000 1.621 269 H HN -0.134 nan 8.280 nan 0.000 0.526 270 P HA -0.028 nan 4.420 nan 0.000 0.261 270 P C -0.178 177.258 177.300 0.227 0.000 1.173 270 P CA 0.561 63.735 63.100 0.122 0.000 0.760 270 P CB 0.423 32.139 31.700 0.027 0.000 0.783 271 R N -0.654 120.010 120.500 0.274 0.000 3.963 271 R HA -0.205 4.136 4.340 0.001 0.000 0.394 271 R C 0.574 177.050 176.300 0.293 0.000 1.131 271 R CA 0.448 56.745 56.100 0.328 0.000 1.059 271 R CB -1.521 28.950 30.300 0.285 0.000 1.614 271 R HN 0.551 nan 8.270 nan 0.000 0.546 272 R N 2.174 122.876 120.500 0.336 0.000 2.522 272 R HA 0.002 4.342 4.340 0.001 0.000 0.284 272 R C 0.271 176.688 176.300 0.196 0.000 1.032 272 R CA 0.035 56.276 56.100 0.235 0.000 1.049 272 R CB 0.399 30.793 30.300 0.156 0.000 0.956 272 R HN 0.101 nan 8.270 nan 0.000 0.422 273 H N 4.197 123.318 119.070 0.086 0.000 2.972 273 H HA -0.057 4.500 4.556 0.001 0.000 0.343 273 H C 0.874 176.278 175.328 0.127 0.000 1.054 273 H CA 1.086 57.182 56.048 0.079 0.000 1.412 273 H CB 0.718 30.506 29.762 0.043 0.000 1.385 273 H HN 0.663 nan 8.280 nan 0.000 0.600 274 R N 1.110 121.596 120.500 -0.024 0.000 2.134 274 R HA -0.184 4.157 4.340 0.001 0.000 0.248 274 R C 2.233 178.726 176.300 0.322 0.000 1.143 274 R CA 2.485 58.685 56.100 0.166 0.000 0.957 274 R CB -0.391 29.935 30.300 0.045 0.000 0.867 274 R HN 0.745 nan 8.270 nan 0.000 0.441 275 T N -1.963 112.865 114.554 0.457 0.000 2.951 275 T HA -0.010 4.341 4.350 0.001 0.000 0.268 275 T C 1.962 176.753 174.700 0.151 0.000 1.073 275 T CA 0.987 63.242 62.100 0.259 0.000 1.134 275 T CB -0.194 68.779 68.868 0.175 0.000 0.884 275 T HN -0.003 nan 8.240 nan 0.000 0.479 276 V N 0.466 120.487 119.914 0.178 0.000 2.488 276 V HA -0.027 4.093 4.120 0.001 0.000 0.246 276 V C 2.231 178.382 176.094 0.094 0.000 1.046 276 V CA 1.314 63.665 62.300 0.085 0.000 1.053 276 V CB -0.977 30.878 31.823 0.052 0.000 0.679 276 V HN 0.551 nan 8.190 nan 0.000 0.458 277 Y N 1.560 121.899 120.300 0.065 0.000 2.128 277 Y HA -0.287 4.264 4.550 0.001 0.000 0.284 277 Y C 2.581 178.504 175.900 0.038 0.000 1.154 277 Y CA 2.252 60.390 58.100 0.062 0.000 1.149 277 Y CB -0.314 38.214 38.460 0.115 0.000 0.976 277 Y HN 0.389 nan 8.280 nan 0.000 0.505 278 E N 0.000 120.154 120.200 -0.078 0.000 2.086 278 E HA -0.321 4.029 4.350 0.001 0.000 0.200 278 E C 2.526 179.031 176.600 -0.160 0.000 1.012 278 E CA 1.608 57.921 56.400 -0.144 0.000 0.812 278 E CB -0.305 29.400 29.700 0.008 0.000 0.743 278 E HN 0.309 nan 8.360 nan 0.000 0.453 279 R N 0.529 120.973 120.500 -0.094 0.000 2.081 279 R HA -0.117 4.224 4.340 0.001 0.000 0.235 279 R C 2.225 178.447 176.300 -0.131 0.000 1.131 279 R CA 1.449 57.499 56.100 -0.084 0.000 0.960 279 R CB -0.660 29.611 30.300 -0.049 0.000 0.856 279 R HN 0.218 nan 8.270 nan 0.000 0.436 280 V N 0.678 120.480 119.914 -0.185 0.000 2.343 280 V HA -0.214 3.907 4.120 0.001 0.000 0.247 280 V C 2.618 178.503 176.094 -0.347 0.000 1.051 280 V CA 1.611 63.744 62.300 -0.279 0.000 1.036 280 V CB -0.386 31.235 31.823 -0.337 0.000 0.654 280 V HN 0.114 nan 8.190 nan 0.000 0.451 281 V N -0.273 119.398 119.914 -0.405 0.000 2.295 281 V HA -0.273 3.848 4.120 0.001 0.000 0.246 281 V C 2.594 178.623 176.094 -0.109 0.000 1.049 281 V CA 2.187 64.305 62.300 -0.304 0.000 1.024 281 V CB -0.705 30.855 31.823 -0.439 0.000 0.648 281 V HN 0.476 nan 8.190 nan 0.000 0.447 282 R N -0.427 120.004 120.500 -0.115 0.000 2.081 282 R HA -0.194 4.147 4.340 0.001 0.000 0.235 282 R C 2.500 178.784 176.300 -0.026 0.000 1.131 282 R CA 1.687 57.754 56.100 -0.055 0.000 0.960 282 R CB -0.414 29.854 30.300 -0.052 0.000 0.856 282 R HN 0.280 nan 8.270 nan 0.000 0.436 283 R N 0.263 120.743 120.500 -0.033 0.000 2.083 283 R HA -0.184 4.157 4.340 0.001 0.000 0.237 283 R C 2.015 178.345 176.300 0.050 0.000 1.137 283 R CA 2.023 58.121 56.100 -0.002 0.000 0.951 283 R CB -0.824 29.467 30.300 -0.016 0.000 0.851 283 R HN 0.357 nan 8.270 nan 0.000 0.434 284 H N -0.218 118.824 119.070 -0.047 0.000 2.352 284 H HA -0.035 4.522 4.556 0.001 0.000 0.299 284 H C 1.776 177.154 175.328 0.082 0.000 1.097 284 H CA 2.307 58.384 56.048 0.047 0.000 1.311 284 H CB -0.213 29.559 29.762 0.016 0.000 1.377 284 H HN 0.222 nan 8.280 nan 0.000 0.504 285 L N 0.014 121.250 121.223 0.022 0.000 2.141 285 L HA -0.129 4.212 4.340 0.001 0.000 0.209 285 L C 2.338 179.187 176.870 -0.035 0.000 1.094 285 L CA 1.449 56.269 54.840 -0.033 0.000 0.763 285 L CB -0.334 41.722 42.059 -0.004 0.000 0.908 285 L HN 0.455 nan 8.230 nan 0.000 0.437 286 E N 0.298 120.493 120.200 -0.008 0.000 2.051 286 E HA -0.214 4.137 4.350 0.001 0.000 0.192 286 E C 2.314 178.926 176.600 0.020 0.000 0.991 286 E CA 1.085 57.487 56.400 0.005 0.000 0.799 286 E CB -0.186 29.518 29.700 0.007 0.000 0.748 286 E HN 0.433 nan 8.360 nan 0.000 0.449 287 L N 0.491 121.742 121.223 0.046 0.000 2.083 287 L HA -0.192 4.149 4.340 0.001 0.000 0.209 287 L C 2.527 179.504 176.870 0.178 0.000 1.083 287 L CA 0.477 55.400 54.840 0.140 0.000 0.752 287 L CB -0.305 41.898 42.059 0.241 0.000 0.899 287 L HN 0.151 nan 8.230 nan 0.000 0.433 288 L N 0.105 121.323 121.223 -0.007 0.000 2.027 288 L HA -0.046 4.294 4.340 0.001 0.000 0.206 288 L C 2.452 179.306 176.870 -0.027 0.000 1.074 288 L CA 1.978 56.754 54.840 -0.106 0.000 0.745 288 L CB -1.030 40.892 42.059 -0.229 0.000 0.898 288 L HN 0.144 nan 8.230 nan 0.000 0.433 289 G N -1.799 106.991 108.800 -0.017 0.000 2.442 289 G HA2 -0.263 3.697 3.960 0.001 0.000 0.219 289 G HA3 -0.263 3.697 3.960 0.001 0.000 0.219 289 G C 1.616 176.572 174.900 0.092 0.000 1.141 289 G CA 0.997 46.124 45.100 0.046 0.000 0.763 289 G HN 0.461 nan 8.290 nan 0.000 0.554 290 S N 0.203 115.917 115.700 0.024 0.000 2.345 290 S HA -0.081 4.389 4.470 0.001 0.000 0.220 290 S C 2.353 176.910 174.600 -0.072 0.000 1.031 290 S CA 1.388 59.577 58.200 -0.018 0.000 0.996 290 S CB -0.205 62.985 63.200 -0.017 0.000 0.882 290 S HN 0.361 nan 8.310 nan 0.000 0.445 291 R N 2.050 122.478 120.500 -0.120 0.000 2.081 291 R HA 0.028 4.369 4.340 0.001 0.000 0.235 291 R C 2.090 178.173 176.300 -0.363 0.000 1.131 291 R CA 1.723 57.614 56.100 -0.348 0.000 0.960 291 R CB -0.517 29.414 30.300 -0.615 0.000 0.856 291 R HN 0.367 nan 8.270 nan 0.000 0.436 292 K N 0.160 120.471 120.400 -0.149 0.000 2.001 292 K HA -0.246 4.074 4.320 0.001 0.000 0.214 292 K C 2.227 178.863 176.600 0.059 0.000 1.050 292 K CA 2.065 58.407 56.287 0.092 0.000 0.934 292 K CB -0.304 32.253 32.500 0.095 0.000 0.718 292 K HN 0.160 nan 8.250 nan 0.000 0.443 293 R N 0.928 121.435 120.500 0.012 0.000 2.103 293 R HA -0.172 4.168 4.340 0.001 0.000 0.242 293 R C 2.538 178.796 176.300 -0.070 0.000 1.142 293 R CA 1.713 57.673 56.100 -0.233 0.000 0.960 293 R CB -0.462 29.546 30.300 -0.487 0.000 0.858 293 R HN 0.406 nan 8.270 nan 0.000 0.439 294 L N 0.967 122.150 121.223 -0.067 0.000 2.013 294 L HA -0.215 4.126 4.340 0.001 0.000 0.212 294 L C 2.060 178.952 176.870 0.037 0.000 1.073 294 L CA 1.758 56.572 54.840 -0.043 0.000 0.753 294 L CB -0.269 41.732 42.059 -0.096 0.000 0.890 294 L HN 0.279 nan 8.230 nan 0.000 0.432 295 E N -0.538 119.703 120.200 0.068 0.000 2.072 295 E HA -0.228 4.123 4.350 0.001 0.000 0.191 295 E C 1.914 178.718 176.600 0.339 0.000 0.985 295 E CA 1.390 57.896 56.400 0.177 0.000 0.801 295 E CB -0.426 29.395 29.700 0.203 0.000 0.750 295 E HN 0.624 nan 8.360 nan 0.000 0.452 296 W N 2.131 123.489 121.300 0.096 0.000 2.338 296 W HA -0.147 4.513 4.660 0.001 0.000 0.304 296 W C 2.226 178.812 176.519 0.110 0.000 1.212 296 W CA 0.852 58.271 57.345 0.122 0.000 1.264 296 W CB -0.554 28.986 29.460 0.132 0.000 1.142 296 W HN 0.084 nan 8.180 nan 0.000 0.512 297 E N 0.230 120.594 120.200 0.273 0.000 2.077 297 E HA -0.170 4.181 4.350 0.001 0.000 0.193 297 E C 1.883 178.555 176.600 0.120 0.000 0.989 297 E CA 1.297 57.784 56.400 0.146 0.000 0.800 297 E CB -0.552 29.184 29.700 0.061 0.000 0.746 297 E HN 0.374 nan 8.360 nan 0.000 0.452 298 K N -0.183 120.293 120.400 0.127 0.000 2.097 298 K HA -0.175 4.145 4.320 0.001 0.000 0.206 298 K C 2.202 178.877 176.600 0.124 0.000 1.049 298 K CA 1.323 57.668 56.287 0.096 0.000 0.933 298 K CB -0.263 32.290 32.500 0.088 0.000 0.717 298 K HN 0.195 nan 8.250 nan 0.000 0.442 299 H N 0.863 119.993 119.070 0.100 0.000 2.326 299 H HA -0.014 4.542 4.556 0.001 0.000 0.301 299 H C 1.844 177.256 175.328 0.139 0.000 1.081 299 H CA 1.605 57.731 56.048 0.130 0.000 1.334 299 H CB -0.036 29.763 29.762 0.061 0.000 1.385 299 H HN 0.046 nan 8.280 nan 0.000 0.504 300 I N 0.482 121.104 120.570 0.087 0.000 2.226 300 I HA -0.258 3.912 4.170 0.001 0.000 0.245 300 I C 2.713 178.806 176.117 -0.040 0.000 1.100 300 I CA 1.035 62.348 61.300 0.022 0.000 1.374 300 I CB -0.451 37.611 38.000 0.103 0.000 1.057 300 I HN 0.478 nan 8.210 nan 0.000 0.413 301 A N 0.296 123.101 122.820 -0.025 0.000 1.940 301 A HA -0.246 4.075 4.320 0.001 0.000 0.219 301 A C 2.177 179.688 177.584 -0.121 0.000 1.176 301 A CA 1.895 53.902 52.037 -0.051 0.000 0.631 301 A CB -0.544 18.439 19.000 -0.028 0.000 0.814 301 A HN 0.495 nan 8.150 nan 0.000 0.446 302 E N -1.363 118.720 120.200 -0.196 0.000 2.371 302 E HA -0.009 4.342 4.350 0.001 0.000 0.194 302 E C -0.300 175.870 176.600 -0.716 0.000 1.012 302 E CA 0.381 56.539 56.400 -0.404 0.000 0.860 302 E CB 0.092 29.548 29.700 -0.407 0.000 0.811 302 E HN 0.709 nan 8.360 nan 0.000 0.502 303 H N -0.098 118.817 119.070 -0.259 0.000 2.429 303 H HA 0.223 4.780 4.556 0.001 0.000 0.231 303 H C 0.175 175.409 175.328 -0.157 0.000 1.416 303 H CA -0.211 55.693 56.048 -0.241 0.000 1.443 303 H CB 0.556 30.074 29.762 -0.406 0.000 1.591 303 H HN -0.040 nan 8.280 nan 0.000 0.507 304 K N 0.913 121.292 120.400 -0.034 0.000 2.211 304 K HA -0.144 4.176 4.320 0.001 0.000 0.204 304 K C 1.896 178.504 176.600 0.013 0.000 1.047 304 K CA 1.294 57.573 56.287 -0.013 0.000 0.935 304 K CB 0.338 32.826 32.500 -0.020 0.000 0.728 304 K HN 0.522 nan 8.250 nan 0.000 0.452 305 E N 0.788 121.003 120.200 0.024 0.000 2.418 305 E HA -0.185 4.166 4.350 0.001 0.000 0.197 305 E C 0.420 177.043 176.600 0.038 0.000 1.026 305 E CA 1.081 57.498 56.400 0.029 0.000 0.862 305 E CB 0.021 29.739 29.700 0.029 0.000 0.799 305 E HN 0.211 nan 8.360 nan 0.000 0.518 306 D N 1.277 121.708 120.400 0.051 0.000 2.340 306 D HA 0.115 4.756 4.640 0.001 0.000 0.220 306 D C 0.777 177.120 176.300 0.072 0.000 1.039 306 D CA 0.605 54.647 54.000 0.070 0.000 0.866 306 D CB 0.215 41.097 40.800 0.136 0.000 0.913 306 D HN 0.266 nan 8.370 nan 0.000 0.523 307 G N 1.076 109.911 108.800 0.058 0.000 2.535 307 G HA2 0.476 4.437 3.960 0.001 0.000 0.303 307 G HA3 0.476 4.437 3.960 0.001 0.000 0.303 307 G C -2.053 172.879 174.900 0.053 0.000 1.237 307 G CA -0.768 44.370 45.100 0.063 0.000 0.986 307 G HN -0.045 nan 8.290 nan 0.000 0.494 308 P HA 0.265 nan 4.420 nan 0.000 0.282 308 P C -0.245 177.110 177.300 0.093 0.000 1.287 308 P CA -0.794 62.343 63.100 0.061 0.000 0.792 308 P CB 1.002 32.728 31.700 0.044 0.000 1.163 309 L N 0.911 122.198 121.223 0.107 0.000 2.513 309 L HA 0.048 4.388 4.340 0.001 0.000 0.272 309 L C 0.361 177.328 176.870 0.162 0.000 1.187 309 L CA 0.188 55.133 54.840 0.174 0.000 0.895 309 L CB -0.259 41.883 42.059 0.138 0.000 1.147 309 L HN 0.310 nan 8.230 nan 0.000 0.483 310 D N 4.797 125.341 120.400 0.239 0.000 2.380 310 D HA 0.021 4.662 4.640 0.001 0.000 0.230 310 D C 0.800 177.243 176.300 0.239 0.000 1.154 310 D CA -0.172 53.951 54.000 0.206 0.000 0.859 310 D CB 1.036 41.958 40.800 0.204 0.000 1.045 310 D HN 0.578 nan 8.370 nan 0.000 0.495 311 E N 3.107 123.396 120.200 0.148 0.000 2.110 311 E HA -0.167 4.183 4.350 0.001 0.000 0.193 311 E C 1.301 178.003 176.600 0.169 0.000 0.988 311 E CA 0.628 57.109 56.400 0.134 0.000 0.804 311 E CB 0.124 29.865 29.700 0.067 0.000 0.745 311 E HN 0.567 nan 8.360 nan 0.000 0.458 312 N N 1.277 120.061 118.700 0.139 0.000 2.069 312 N HA -0.175 4.566 4.740 0.001 0.000 0.191 312 N C 1.644 177.242 175.510 0.147 0.000 1.031 312 N CA 1.375 54.497 53.050 0.120 0.000 0.852 312 N CB -0.358 38.185 38.487 0.094 0.000 1.018 312 N HN 0.170 nan 8.380 nan 0.000 0.423 313 D N -0.121 120.406 120.400 0.211 0.000 2.144 313 D HA -0.133 4.508 4.640 0.001 0.000 0.199 313 D C 1.839 178.334 176.300 0.325 0.000 0.984 313 D CA 0.668 54.835 54.000 0.278 0.000 0.834 313 D CB -0.195 40.807 40.800 0.336 0.000 0.955 313 D HN 0.200 nan 8.370 nan 0.000 0.465 314 F N 0.183 120.205 119.950 0.121 0.000 2.146 314 F HA -0.084 4.444 4.527 0.001 0.000 0.298 314 F C 2.521 178.210 175.800 -0.186 0.000 1.096 314 F CA 1.443 59.266 58.000 -0.295 0.000 1.275 314 F CB -0.595 38.122 39.000 -0.473 0.000 1.008 314 F HN -0.104 nan 8.300 nan 0.000 0.480 315 S N 0.084 115.802 115.700 0.029 0.000 2.370 315 S HA -0.215 4.256 4.470 0.001 0.000 0.226 315 S C 2.294 176.831 174.600 -0.105 0.000 1.033 315 S CA 1.306 59.479 58.200 -0.044 0.000 1.011 315 S CB -0.811 62.419 63.200 0.050 0.000 0.852 315 S HN 0.530 nan 8.310 nan 0.000 0.457 316 A N 0.163 122.961 122.820 -0.036 0.000 1.933 316 A HA -0.042 4.278 4.320 0.001 0.000 0.218 316 A C 2.371 179.919 177.584 -0.060 0.000 1.175 316 A CA 2.053 54.078 52.037 -0.020 0.000 0.628 316 A CB -1.212 17.810 19.000 0.036 0.000 0.814 316 A HN 0.575 nan 8.150 nan 0.000 0.444 317 S N -1.258 114.376 115.700 -0.109 0.000 2.368 317 S HA -0.138 4.332 4.470 0.001 0.000 0.225 317 S C 2.065 176.524 174.600 -0.234 0.000 1.030 317 S CA 1.709 59.830 58.200 -0.132 0.000 0.999 317 S CB -0.340 62.781 63.200 -0.133 0.000 0.844 317 S HN 0.400 nan 8.310 nan 0.000 0.459 318 M N 1.049 120.412 119.600 -0.394 0.000 2.200 318 M HA 0.021 4.502 4.480 0.001 0.000 0.265 318 M C 2.215 178.418 176.300 -0.162 0.000 1.066 318 M CA 1.364 56.463 55.300 -0.335 0.000 1.127 318 M CB -1.618 30.726 32.600 -0.428 0.000 1.379 318 M HN 0.433 nan 8.290 nan 0.000 0.420 319 Q N 1.014 120.740 119.800 -0.123 0.000 2.135 319 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 319 Q C 1.798 177.775 176.000 -0.039 0.000 0.981 319 Q CA 1.914 57.681 55.803 -0.060 0.000 0.856 319 Q CB -0.409 28.306 28.738 -0.039 0.000 0.902 319 Q HN 0.436 nan 8.270 nan 0.000 0.425 320 N N -0.219 118.455 118.700 -0.043 0.000 2.120 320 N HA -0.167 4.574 4.740 0.001 0.000 0.188 320 N C 1.318 176.819 175.510 -0.015 0.000 1.024 320 N CA 1.456 54.494 53.050 -0.021 0.000 0.852 320 N CB -0.046 38.432 38.487 -0.015 0.000 1.003 320 N HN 0.307 nan 8.380 nan 0.000 0.424 321 E N -0.132 120.047 120.200 -0.035 0.000 2.085 321 E HA -0.107 4.243 4.350 0.001 0.000 0.194 321 E C 1.842 178.451 176.600 0.016 0.000 0.994 321 E CA 1.243 57.636 56.400 -0.012 0.000 0.801 321 E CB -0.665 29.012 29.700 -0.038 0.000 0.743 321 E HN 0.440 nan 8.360 nan 0.000 0.453 322 T N 0.834 115.386 114.554 -0.002 0.000 2.737 322 T HA -0.112 4.239 4.350 0.001 0.000 0.265 322 T C 2.055 176.774 174.700 0.031 0.000 1.038 322 T CA 2.076 64.182 62.100 0.010 0.000 1.144 322 T CB -0.428 68.435 68.868 -0.008 0.000 0.866 322 T HN 0.411 nan 8.240 nan 0.000 0.434 323 T N 0.587 115.155 114.554 0.024 0.000 3.072 323 T HA -0.005 4.346 4.350 0.001 0.000 0.266 323 T C 1.757 176.488 174.700 0.052 0.000 1.127 323 T CA 0.662 62.783 62.100 0.035 0.000 1.107 323 T CB -0.323 68.559 68.868 0.023 0.000 0.910 323 T HN 0.362 nan 8.240 nan 0.000 0.513 324 Q N 0.580 120.412 119.800 0.054 0.000 2.435 324 Q HA 0.158 4.499 4.340 0.001 0.000 0.207 324 Q C 1.046 177.118 176.000 0.119 0.000 0.956 324 Q CA 0.534 56.380 55.803 0.073 0.000 0.917 324 Q CB 0.187 28.959 28.738 0.056 0.000 0.997 324 Q HN 0.521 nan 8.270 nan 0.000 0.497 325 R N 0.821 121.399 120.500 0.129 0.000 2.834 325 R HA 0.230 4.571 4.340 0.001 0.000 0.362 325 R C -2.531 173.892 176.300 0.206 0.000 1.147 325 R CA -1.244 54.975 56.100 0.200 0.000 1.125 325 R CB 0.792 31.180 30.300 0.146 0.000 1.361 325 R HN 0.076 nan 8.270 nan 0.000 0.598 326 P HA 0.051 nan 4.420 nan 0.000 0.278 326 P C 0.340 177.807 177.300 0.280 0.000 1.238 326 P CA -0.020 63.185 63.100 0.174 0.000 0.794 326 P CB 1.680 33.452 31.700 0.121 0.000 0.955 327 S N 0.295 116.143 115.700 0.246 0.000 2.554 327 S HA 0.033 4.504 4.470 0.001 0.000 0.226 327 S C 0.786 175.493 174.600 0.180 0.000 0.980 327 S CA -0.344 58.046 58.200 0.316 0.000 0.939 327 S CB -0.790 62.605 63.200 0.326 0.000 0.832 327 S HN 0.526 nan 8.310 nan 0.000 0.486 328 N N 1.437 120.211 118.700 0.124 0.000 2.200 328 N HA 0.097 4.838 4.740 0.001 0.000 0.224 328 N C -0.058 175.479 175.510 0.045 0.000 1.179 328 N CA -0.052 53.043 53.050 0.074 0.000 0.877 328 N CB -0.063 38.458 38.487 0.058 0.000 1.072 328 N HN 0.370 nan 8.380 nan 0.000 0.519 329 S N 0.436 116.171 115.700 0.058 0.000 2.614 329 S HA 0.335 4.805 4.470 0.001 0.000 0.265 329 S C -1.453 173.128 174.600 -0.030 0.000 1.303 329 S CA -0.784 57.434 58.200 0.030 0.000 1.000 329 S CB 0.922 64.162 63.200 0.065 0.000 0.935 329 S HN -0.141 nan 8.310 nan 0.000 0.551 330 P HA -0.079 nan 4.420 nan 0.000 0.216 330 P C -0.488 176.475 177.300 -0.562 0.000 1.157 330 P CA 1.523 64.432 63.100 -0.319 0.000 0.880 330 P CB -0.072 31.453 31.700 -0.292 0.000 0.791 331 Y N -2.963 117.282 120.300 -0.092 0.000 2.446 331 Y HA 0.470 5.020 4.550 0.001 0.000 0.345 331 Y C -0.233 175.682 175.900 0.025 0.000 0.984 331 Y CA -1.169 56.851 58.100 -0.132 0.000 1.058 331 Y CB 1.761 40.146 38.460 -0.125 0.000 1.220 331 Y HN -0.486 nan 8.280 nan 0.000 0.455 332 V N 4.216 124.276 119.914 0.243 0.000 2.325 332 V HA 0.407 4.528 4.120 0.001 0.000 0.280 332 V C -0.895 175.257 176.094 0.096 0.000 1.016 332 V CA -0.740 61.621 62.300 0.103 0.000 0.818 332 V CB 1.155 32.965 31.823 -0.021 0.000 1.019 332 V HN 0.547 nan 8.190 nan 0.000 0.434 333 V N 4.291 124.240 119.914 0.058 0.000 2.409 333 V HA 0.425 4.545 4.120 0.001 0.000 0.291 333 V C 0.111 176.198 176.094 -0.013 0.000 1.020 333 V CA -0.651 61.661 62.300 0.020 0.000 0.848 333 V CB 1.892 33.695 31.823 -0.033 0.000 0.990 333 V HN 0.900 nan 8.190 nan 0.000 0.430 334 E N 3.683 123.874 120.200 -0.014 0.000 2.167 334 E HA 0.158 4.508 4.350 0.001 0.000 0.284 334 E C -0.850 175.791 176.600 0.070 0.000 1.016 334 E CA -0.645 55.777 56.400 0.036 0.000 0.817 334 E CB 1.022 30.777 29.700 0.092 0.000 1.080 334 E HN 0.709 nan 8.360 nan 0.000 0.397 335 D N 4.804 125.223 120.400 0.032 0.000 2.339 335 D HA -0.035 4.606 4.640 0.001 0.000 0.256 335 D C 0.761 176.892 176.300 -0.280 0.000 1.214 335 D CA -0.378 53.548 54.000 -0.124 0.000 0.877 335 D CB 0.277 41.022 40.800 -0.092 0.000 1.111 335 D HN 0.494 nan 8.370 nan 0.000 0.478 336 F N 2.166 122.078 119.950 -0.064 0.000 2.546 336 F HA -0.044 4.483 4.527 0.001 0.000 0.298 336 F C 1.774 177.395 175.800 -0.298 0.000 1.120 336 F CA 0.105 57.981 58.000 -0.207 0.000 1.456 336 F CB -0.857 38.071 39.000 -0.119 0.000 1.088 336 F HN 0.188 nan 8.300 nan 0.000 0.572 337 V N -0.652 119.066 119.914 -0.326 0.000 3.506 337 V HA 0.197 4.317 4.120 0.001 0.000 0.263 337 V C 0.778 176.744 176.094 -0.213 0.000 1.203 337 V CA 1.074 63.263 62.300 -0.186 0.000 1.133 337 V CB -0.701 31.021 31.823 -0.169 0.000 0.802 337 V HN 0.525 nan 8.190 nan 0.000 0.459 338 N N -2.712 115.786 118.700 -0.337 0.000 1.938 338 N HA 0.045 4.786 4.740 0.001 0.000 0.225 338 N C 0.231 175.597 175.510 -0.241 0.000 1.400 338 N CA 0.092 53.009 53.050 -0.221 0.000 0.772 338 N CB -0.473 37.961 38.487 -0.088 0.000 1.124 338 N HN 0.289 nan 8.380 nan 0.000 0.513 339 Y N -0.892 119.327 120.300 -0.135 0.000 4.604 339 Y HA -0.250 4.301 4.550 0.001 0.000 0.230 339 Y C 0.057 176.041 175.900 0.139 0.000 1.066 339 Y CA 0.330 58.436 58.100 0.009 0.000 1.990 339 Y CB -2.320 36.045 38.460 -0.158 0.000 1.619 339 Y HN 0.083 nan 8.280 nan 0.000 0.649 340 V N 1.489 121.488 119.914 0.141 0.000 2.673 340 V HA -0.089 4.032 4.120 0.001 0.000 0.303 340 V C 0.926 177.139 176.094 0.197 0.000 1.046 340 V CA 0.100 62.491 62.300 0.152 0.000 1.126 340 V CB 0.873 32.727 31.823 0.051 0.000 0.934 340 V HN 0.402 nan 8.190 nan 0.000 0.487 341 N N 3.566 122.401 118.700 0.224 0.000 2.555 341 N HA 0.091 4.831 4.740 0.001 0.000 0.244 341 N C 0.767 176.356 175.510 0.131 0.000 1.114 341 N CA -0.120 53.031 53.050 0.167 0.000 0.963 341 N CB 0.263 38.868 38.487 0.196 0.000 1.276 341 N HN 0.712 nan 8.380 nan 0.000 0.510 342 C N 1.488 120.863 119.300 0.125 0.000 2.419 342 C HA 0.028 4.488 4.460 0.001 0.000 0.283 342 C C 2.090 177.171 174.990 0.152 0.000 1.373 342 C CA 0.890 59.996 59.018 0.148 0.000 1.781 342 C CB -1.186 26.692 27.740 0.230 0.000 1.886 342 C HN 0.808 nan 8.230 nan 0.000 0.520 343 G N 0.651 109.542 108.800 0.152 0.000 3.042 343 G HA2 -0.018 3.943 3.960 0.001 0.000 0.212 343 G HA3 -0.018 3.943 3.960 0.001 0.000 0.212 343 G C 1.613 176.633 174.900 0.199 0.000 1.166 343 G CA 0.001 45.238 45.100 0.228 0.000 0.767 343 G HN 0.739 nan 8.290 nan 0.000 0.546 344 R N 0.136 120.723 120.500 0.145 0.000 2.189 344 R HA 0.078 4.419 4.340 0.001 0.000 0.223 344 R C 2.004 178.356 176.300 0.086 0.000 1.092 344 R CA 0.646 56.817 56.100 0.118 0.000 0.989 344 R CB -0.288 30.076 30.300 0.108 0.000 0.876 344 R HN 0.194 nan 8.270 nan 0.000 0.457 345 R N 0.929 121.474 120.500 0.075 0.000 2.275 345 R HA 0.140 4.481 4.340 0.001 0.000 0.199 345 R C 0.008 176.314 176.300 0.011 0.000 0.989 345 R CA 0.111 56.234 56.100 0.038 0.000 1.016 345 R CB 0.387 30.705 30.300 0.031 0.000 0.918 345 R HN -0.014 nan 8.270 nan 0.000 0.473 346 V N 3.229 123.151 119.914 0.013 0.000 2.450 346 V HA -0.048 4.073 4.120 0.001 0.000 0.281 346 V C 0.473 176.562 176.094 -0.009 0.000 1.019 346 V CA 0.296 62.562 62.300 -0.056 0.000 1.062 346 V CB 0.747 32.469 31.823 -0.167 0.000 0.979 346 V HN 0.210 nan 8.190 nan 0.000 0.477 347 Q N 3.386 123.165 119.800 -0.035 0.000 2.394 347 Q HA 0.323 4.663 4.340 0.001 0.000 0.248 347 Q C 1.461 177.447 176.000 -0.023 0.000 0.992 347 Q CA 0.308 56.096 55.803 -0.024 0.000 0.888 347 Q CB 1.008 29.726 28.738 -0.033 0.000 1.257 347 Q HN 0.788 nan 8.270 nan 0.000 0.462 348 A N 1.882 124.685 122.820 -0.028 0.000 1.948 348 A HA -0.225 4.096 4.320 0.001 0.000 0.220 348 A C 2.018 179.586 177.584 -0.027 0.000 1.177 348 A CA 2.257 54.270 52.037 -0.040 0.000 0.636 348 A CB -0.586 18.391 19.000 -0.039 0.000 0.815 348 A HN 0.790 nan 8.150 nan 0.000 0.449 349 S N -1.185 114.501 115.700 -0.023 0.000 2.515 349 S HA -0.046 4.424 4.470 0.001 0.000 0.231 349 S C 1.599 176.192 174.600 -0.011 0.000 0.987 349 S CA 0.711 58.901 58.200 -0.017 0.000 0.936 349 S CB -0.188 62.999 63.200 -0.021 0.000 0.766 349 S HN 0.490 nan 8.310 nan 0.000 0.528 350 R N 0.804 121.294 120.500 -0.015 0.000 2.280 350 R HA 0.340 4.680 4.340 0.001 0.000 0.195 350 R C 2.008 178.331 176.300 0.038 0.000 0.935 350 R CA 0.390 56.481 56.100 -0.015 0.000 1.033 350 R CB -1.429 28.824 30.300 -0.078 0.000 0.964 350 R HN 0.422 nan 8.270 nan 0.000 0.489 351 V N 1.586 121.535 119.914 0.058 0.000 2.332 351 V HA -0.268 3.853 4.120 0.001 0.000 0.248 351 V C 2.663 178.827 176.094 0.117 0.000 1.055 351 V CA 2.093 64.465 62.300 0.120 0.000 1.038 351 V CB -0.561 31.270 31.823 0.014 0.000 0.651 351 V HN 0.286 nan 8.190 nan 0.000 0.450 352 R N -0.250 120.296 120.500 0.077 0.000 2.094 352 R HA -0.288 4.053 4.340 0.001 0.000 0.239 352 R C 2.403 178.753 176.300 0.084 0.000 1.137 352 R CA 2.594 58.737 56.100 0.072 0.000 0.943 352 R CB -0.558 29.774 30.300 0.054 0.000 0.850 352 R HN 0.715 nan 8.270 nan 0.000 0.433 353 H N 0.025 119.099 119.070 0.007 0.000 2.321 353 H HA -0.072 4.485 4.556 0.001 0.000 0.300 353 H C 2.004 177.339 175.328 0.010 0.000 1.087 353 H CA 2.396 58.436 56.048 -0.013 0.000 1.319 353 H CB -0.165 29.562 29.762 -0.059 0.000 1.379 353 H HN 0.250 nan 8.280 nan 0.000 0.501 354 I N 0.243 120.839 120.570 0.044 0.000 2.142 354 I HA -0.292 3.878 4.170 0.001 0.000 0.240 354 I C 2.348 178.601 176.117 0.227 0.000 1.078 354 I CA 1.267 62.612 61.300 0.076 0.000 1.343 354 I CB -0.281 37.766 38.000 0.077 0.000 1.046 354 I HN 0.372 nan 8.210 nan 0.000 0.405 355 Q N 0.194 120.138 119.800 0.241 0.000 2.170 355 Q HA -0.238 4.103 4.340 0.001 0.000 0.203 355 Q C 2.147 178.256 176.000 0.182 0.000 0.976 355 Q CA 1.484 57.450 55.803 0.271 0.000 0.858 355 Q CB -0.359 28.497 28.738 0.196 0.000 0.907 355 Q HN 0.613 nan 8.270 nan 0.000 0.433 356 Q N 0.011 119.848 119.800 0.062 0.000 2.083 356 Q HA -0.126 4.215 4.340 0.001 0.000 0.198 356 Q C 1.862 177.852 176.000 -0.016 0.000 0.969 356 Q CA 0.759 56.566 55.803 0.006 0.000 0.838 356 Q CB 0.254 28.969 28.738 -0.039 0.000 0.900 356 Q HN 0.289 nan 8.270 nan 0.000 0.436 357 E N -0.063 120.069 120.200 -0.114 0.000 2.110 357 E HA -0.162 4.188 4.350 0.001 0.000 0.193 357 E C 1.718 178.412 176.600 0.157 0.000 0.988 357 E CA 0.923 57.282 56.400 -0.068 0.000 0.804 357 E CB -0.155 29.353 29.700 -0.320 0.000 0.745 357 E HN 0.312 nan 8.360 nan 0.000 0.458 358 F N 1.877 121.958 119.950 0.217 0.000 2.186 358 F HA -0.127 4.400 4.527 0.001 0.000 0.299 358 F C 2.138 177.950 175.800 0.020 0.000 1.090 358 F CA 0.921 59.008 58.000 0.144 0.000 1.307 358 F CB -0.397 38.690 39.000 0.145 0.000 1.019 358 F HN 0.010 nan 8.300 nan 0.000 0.489 359 N N 0.043 118.866 118.700 0.206 0.000 2.104 359 N HA -0.198 4.543 4.740 0.001 0.000 0.190 359 N C 2.040 177.571 175.510 0.035 0.000 1.024 359 N CA 1.162 54.267 53.050 0.091 0.000 0.853 359 N CB -0.488 38.039 38.487 0.067 0.000 1.008 359 N HN 0.249 nan 8.380 nan 0.000 0.424 360 R N 0.400 120.920 120.500 0.033 0.000 2.066 360 R HA -0.059 4.281 4.340 0.001 0.000 0.232 360 R C 2.092 178.369 176.300 -0.039 0.000 1.131 360 R CA 0.888 56.989 56.100 0.002 0.000 0.955 360 R CB -0.461 29.846 30.300 0.013 0.000 0.851 360 R HN 0.131 nan 8.270 nan 0.000 0.432 361 L N 1.618 122.804 121.223 -0.061 0.000 2.012 361 L HA -0.180 4.161 4.340 0.001 0.000 0.210 361 L C 2.651 179.394 176.870 -0.212 0.000 1.073 361 L CA 1.838 56.532 54.840 -0.245 0.000 0.748 361 L CB -0.623 41.075 42.059 -0.602 0.000 0.891 361 L HN 0.161 nan 8.230 nan 0.000 0.431 362 R N -0.320 120.103 120.500 -0.129 0.000 2.083 362 R HA -0.255 4.085 4.340 0.001 0.000 0.237 362 R C 2.307 178.548 176.300 -0.099 0.000 1.137 362 R CA 2.053 58.087 56.100 -0.109 0.000 0.951 362 R CB -0.391 29.875 30.300 -0.056 0.000 0.851 362 R HN 0.662 nan 8.270 nan 0.000 0.434 363 E N 0.153 120.311 120.200 -0.069 0.000 2.058 363 E HA -0.232 4.119 4.350 0.001 0.000 0.194 363 E C 2.090 178.646 176.600 -0.073 0.000 0.997 363 E CA 1.815 58.181 56.400 -0.057 0.000 0.801 363 E CB -0.104 29.573 29.700 -0.037 0.000 0.746 363 E HN 0.372 nan 8.360 nan 0.000 0.450 364 M N 0.109 119.651 119.600 -0.096 0.000 2.132 364 M HA -0.102 4.379 4.480 0.001 0.000 0.263 364 M C 2.335 178.543 176.300 -0.153 0.000 1.065 364 M CA 1.173 56.403 55.300 -0.116 0.000 1.122 364 M CB -0.077 32.446 32.600 -0.128 0.000 1.365 364 M HN 0.221 nan 8.290 nan 0.000 0.411 365 L N -0.698 120.413 121.223 -0.186 0.000 2.240 365 L HA -0.079 4.262 4.340 0.001 0.000 0.211 365 L C 1.972 178.778 176.870 -0.107 0.000 1.106 365 L CA 0.880 55.602 54.840 -0.196 0.000 0.793 365 L CB -0.201 41.676 42.059 -0.304 0.000 0.927 365 L HN 0.319 nan 8.230 nan 0.000 0.446 366 I N -1.408 119.101 120.570 -0.103 0.000 3.345 366 I HA -0.030 4.140 4.170 0.001 0.000 0.258 366 I C 1.624 177.721 176.117 -0.034 0.000 1.134 366 I CA 0.336 61.596 61.300 -0.067 0.000 1.457 366 I CB 0.057 38.001 38.000 -0.093 0.000 1.425 366 I HN -0.005 nan 8.210 nan 0.000 0.461 367 D N 1.023 121.398 120.400 -0.042 0.000 2.162 367 D HA -0.035 4.606 4.640 0.001 0.000 0.203 367 D C 1.140 177.427 176.300 -0.022 0.000 0.967 367 D CA 1.066 55.050 54.000 -0.028 0.000 0.840 367 D CB 0.078 40.860 40.800 -0.029 0.000 0.972 367 D HN 0.059 nan 8.370 nan 0.000 0.482 368 K N 0.933 121.314 120.400 -0.032 0.000 2.699 368 K HA 0.140 4.461 4.320 0.001 0.000 0.210 368 K C 0.963 177.541 176.600 -0.037 0.000 1.076 368 K CA -0.146 56.123 56.287 -0.029 0.000 1.109 368 K CB 0.875 33.356 32.500 -0.031 0.000 0.862 368 K HN 0.200 nan 8.250 nan 0.000 0.470 369 E N 0.952 121.137 120.200 -0.025 0.000 2.114 369 E HA -0.185 4.166 4.350 0.001 0.000 0.199 369 E C 0.885 177.466 176.600 -0.032 0.000 1.008 369 E CA 1.481 57.871 56.400 -0.017 0.000 0.810 369 E CB 0.267 29.988 29.700 0.036 0.000 0.739 369 E HN 0.129 nan 8.360 nan 0.000 0.456 370 S N 0.209 115.896 115.700 -0.022 0.000 2.469 370 S HA -0.131 4.340 4.470 0.001 0.000 0.238 370 S C 1.144 175.738 174.600 -0.011 0.000 0.998 370 S CA 0.975 59.163 58.200 -0.021 0.000 0.957 370 S CB -0.097 63.092 63.200 -0.018 0.000 0.764 370 S HN 0.312 nan 8.310 nan 0.000 0.514 371 E N 0.174 120.367 120.200 -0.013 0.000 2.498 371 E HA 0.240 4.591 4.350 0.001 0.000 0.203 371 E C -0.379 176.225 176.600 0.007 0.000 1.013 371 E CA -0.274 56.127 56.400 0.002 0.000 0.927 371 E CB 0.225 29.925 29.700 0.000 0.000 1.012 371 E HN 0.381 nan 8.360 nan 0.000 0.482 372 L N 2.215 123.425 121.223 -0.021 0.000 2.578 372 L HA -0.039 4.302 4.340 0.001 0.000 0.279 372 L C 0.247 177.190 176.870 0.121 0.000 1.227 372 L CA 0.903 55.724 54.840 -0.032 0.000 0.900 372 L CB 0.254 42.203 42.059 -0.184 0.000 1.144 372 L HN -0.098 nan 8.230 nan 0.000 0.496 373 K N 4.170 124.695 120.400 0.207 0.000 2.601 373 K HA 0.096 4.416 4.320 0.001 0.000 0.249 373 K C 0.267 177.151 176.600 0.474 0.000 0.966 373 K CA -0.531 55.938 56.287 0.304 0.000 0.827 373 K CB 1.668 34.282 32.500 0.189 0.000 1.178 373 K HN 0.353 nan 8.250 nan 0.000 0.437 374 F N 2.874 123.102 119.950 0.463 0.000 2.087 374 F HA -0.279 4.249 4.527 0.001 0.000 0.299 374 F C 1.325 177.341 175.800 0.361 0.000 1.100 374 F CA 2.012 60.264 58.000 0.421 0.000 1.226 374 F CB 0.386 39.403 39.000 0.028 0.000 0.983 374 F HN 0.591 nan 8.300 nan 0.000 0.479 375 D N -0.214 120.453 120.400 0.446 0.000 2.310 375 D HA -0.130 4.510 4.640 0.001 0.000 0.212 375 D C 1.994 178.407 176.300 0.188 0.000 0.965 375 D CA 0.985 55.167 54.000 0.303 0.000 0.879 375 D CB -0.177 40.772 40.800 0.249 0.000 0.921 375 D HN 0.434 nan 8.370 nan 0.000 0.510 376 E N 0.114 120.422 120.200 0.180 0.000 2.075 376 E HA -0.035 4.316 4.350 0.001 0.000 0.190 376 E C 1.986 178.630 176.600 0.074 0.000 0.969 376 E CA 0.405 56.873 56.400 0.113 0.000 0.815 376 E CB -0.170 29.590 29.700 0.101 0.000 0.776 376 E HN -0.055 nan 8.360 nan 0.000 0.457 377 V N 0.258 120.225 119.914 0.089 0.000 2.343 377 V HA -0.182 3.938 4.120 0.001 0.000 0.247 377 V C 1.332 177.298 176.094 -0.214 0.000 1.051 377 V CA 1.619 63.886 62.300 -0.056 0.000 1.036 377 V CB -0.504 31.314 31.823 -0.009 0.000 0.654 377 V HN 0.246 nan 8.190 nan 0.000 0.451 378 F N -0.131 119.709 119.950 -0.183 0.000 2.660 378 F HA 0.322 4.850 4.527 0.001 0.000 0.297 378 F C 1.142 176.876 175.800 -0.109 0.000 1.132 378 F CA -0.464 57.408 58.000 -0.213 0.000 1.372 378 F CB -0.456 38.205 39.000 -0.564 0.000 1.003 378 F HN -0.051 nan 8.300 nan 0.000 0.524 379 R N 2.214 122.751 120.500 0.062 0.000 2.484 379 R HA -0.019 4.322 4.340 0.001 0.000 0.293 379 R C 0.480 176.790 176.300 0.018 0.000 1.023 379 R CA -0.053 56.079 56.100 0.054 0.000 1.037 379 R CB 0.262 30.588 30.300 0.044 0.000 0.951 379 R HN 0.283 nan 8.270 nan 0.000 0.418 380 E N 3.007 123.223 120.200 0.027 0.000 2.415 380 E HA -0.071 4.280 4.350 0.001 0.000 0.263 380 E C -0.760 175.833 176.600 -0.013 0.000 0.995 380 E CA 0.135 56.535 56.400 0.000 0.000 0.915 380 E CB 0.771 30.478 29.700 0.013 0.000 0.951 380 E HN 0.535 nan 8.360 nan 0.000 0.449 381 S N 3.622 119.301 115.700 -0.036 0.000 2.549 381 S HA -0.048 4.423 4.470 0.001 0.000 0.286 381 S C -0.226 174.361 174.600 -0.021 0.000 1.314 381 S CA 0.218 58.401 58.200 -0.028 0.000 1.062 381 S CB 0.164 63.343 63.200 -0.036 0.000 0.865 381 S HN 0.736 nan 8.310 nan 0.000 0.498 382 D N 1.106 121.500 120.400 -0.011 0.000 2.870 382 D HA -0.126 4.515 4.640 0.001 0.000 0.228 382 D C 0.121 176.418 176.300 -0.005 0.000 1.147 382 D CA 1.687 55.681 54.000 -0.010 0.000 0.757 382 D CB -1.399 39.389 40.800 -0.020 0.000 1.091 382 D HN 0.704 nan 8.370 nan 0.000 0.429 383 T N -4.652 109.903 114.554 0.002 0.000 2.926 383 T HA 0.755 5.106 4.350 0.001 0.000 0.289 383 T C -0.020 174.688 174.700 0.015 0.000 1.054 383 T CA -0.879 61.226 62.100 0.009 0.000 1.015 383 T CB 2.331 71.207 68.868 0.015 0.000 1.167 383 T HN -0.130 nan 8.240 nan 0.000 0.526 384 V N 3.162 123.086 119.914 0.018 0.000 2.435 384 V HA 0.473 4.594 4.120 0.001 0.000 0.290 384 V C -1.411 174.700 176.094 0.028 0.000 1.030 384 V CA -1.329 60.983 62.300 0.020 0.000 0.881 384 V CB 0.940 32.773 31.823 0.017 0.000 0.983 384 V HN 0.971 nan 8.190 nan 0.000 0.445 385 P HA 0.000 nan 4.420 nan 0.000 0.216 385 P CA 0.000 63.124 63.100 0.039 0.000 0.800 385 P CB 0.000 31.724 31.700 0.041 0.000 0.726