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 2pg0_1_B DATA FIRST_RESID 8 DATA SEQUENCE RYLREEHHMF RAAFRKFLEK EAYPHYNDWE KRGIIPRSFW AKMGENGFLC DATA SEQUENCE PWVDEKYGGL NADFAYSVVI NEELEKVGSS LVGIGLHNDI VTPYIASYGT DATA SEQUENCE EEQKQKWLPK CVTGELITAI AMTEPGAGSD LANISTTAVK DGDYYIVNGQ DATA SEQUENCE KTFITNGIHA DLIVVACKTD PQAKPPHRGI SLLVVERDTP GFTRGRKLEK DATA SEQUENCE VGLHAQDTAE LFFQDAKVPA YNLLGEEGKG FYYLMEKLQQ ERLVVAIAAQ DATA SEQUENCE TAAEVMFSLT KQYVKQRTAF GKRVSEFQTV QFRLAEMATE IALGRTFVDR DATA SEQUENCE VIEEHMAGKQ IVTEVSMAKW WITEMAKRVA AEAMQLHGGY GYMEEYEIAR DATA SEQUENCE RYRDIPVSAI YAGTNEMMKT IIARQLD 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.237 176.300 -0.105 0.000 0.893 8 R CA 0.000 56.023 56.100 -0.129 0.000 0.921 8 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 9 Y N -0.056 120.208 120.300 -0.060 0.000 2.466 9 Y HA 0.466 5.014 4.550 -0.004 0.000 0.272 9 Y C 0.334 176.088 175.900 -0.244 0.000 1.169 9 Y CA -0.387 57.645 58.100 -0.112 0.000 1.285 9 Y CB 0.230 38.629 38.460 -0.101 0.000 1.078 9 Y HN -0.179 nan 8.280 nan 0.000 0.523 10 L N 2.941 123.890 121.223 -0.457 0.000 2.272 10 L HA 0.501 4.839 4.340 -0.004 0.000 0.289 10 L C 0.022 176.769 176.870 -0.204 0.000 1.032 10 L CA -0.477 54.102 54.840 -0.435 0.000 0.810 10 L CB 1.326 43.078 42.059 -0.512 0.000 1.205 10 L HN 0.144 nan 8.230 nan 0.000 0.422 11 R N 0.962 121.503 120.500 0.068 0.000 2.700 11 R HA 0.208 4.546 4.340 -0.004 0.000 0.253 11 R C 0.621 176.864 176.300 -0.094 0.000 1.091 11 R CA -0.892 55.227 56.100 0.031 0.000 1.104 11 R CB 1.036 31.388 30.300 0.086 0.000 1.202 11 R HN 0.414 nan 8.270 nan 0.000 0.532 12 E N 1.757 121.980 120.200 0.039 0.000 2.130 12 E HA -0.263 4.085 4.350 -0.004 0.000 0.196 12 E C 1.482 178.104 176.600 0.037 0.000 0.998 12 E CA 2.276 58.746 56.400 0.117 0.000 0.806 12 E CB -0.007 29.759 29.700 0.110 0.000 0.738 12 E HN 0.662 nan 8.360 nan 0.000 0.459 13 E N -1.136 119.025 120.200 -0.065 0.000 2.118 13 E HA -0.276 4.072 4.350 -0.004 0.000 0.195 13 E C 1.850 178.375 176.600 -0.125 0.000 0.992 13 E CA 1.708 58.055 56.400 -0.089 0.000 0.804 13 E CB -0.642 28.965 29.700 -0.156 0.000 0.741 13 E HN 0.543 nan 8.360 nan 0.000 0.458 14 H N -0.085 118.878 119.070 -0.178 0.000 2.428 14 H HA 0.001 4.554 4.556 -0.004 0.000 0.296 14 H C 2.005 177.295 175.328 -0.063 0.000 1.062 14 H CA 1.480 57.357 56.048 -0.284 0.000 1.350 14 H CB -0.036 29.428 29.762 -0.497 0.000 1.403 14 H HN 0.279 nan 8.280 nan 0.000 0.533 15 H N -0.205 118.960 119.070 0.158 0.000 2.357 15 H HA -0.071 4.483 4.556 -0.003 0.000 0.301 15 H C 2.116 177.526 175.328 0.138 0.000 1.082 15 H CA 1.052 57.175 56.048 0.124 0.000 1.342 15 H CB 0.017 29.824 29.762 0.075 0.000 1.389 15 H HN 0.316 nan 8.280 nan 0.000 0.511 16 M N -0.222 119.528 119.600 0.251 0.000 2.117 16 M HA -0.124 4.354 4.480 -0.004 0.000 0.262 16 M C 2.380 178.828 176.300 0.246 0.000 1.065 16 M CA 0.944 56.368 55.300 0.208 0.000 1.114 16 M CB -1.189 31.515 32.600 0.173 0.000 1.361 16 M HN 0.145 nan 8.290 nan 0.000 0.408 17 F N 1.170 121.217 119.950 0.163 0.000 2.134 17 F HA -0.201 4.325 4.527 -0.002 0.000 0.299 17 F C 2.669 178.606 175.800 0.228 0.000 1.097 17 F CA 1.759 59.894 58.000 0.225 0.000 1.264 17 F CB -0.375 38.808 39.000 0.306 0.000 1.001 17 F HN 0.053 nan 8.300 nan 0.000 0.479 18 R N 0.402 121.046 120.500 0.240 0.000 2.083 18 R HA -0.196 4.142 4.340 -0.004 0.000 0.237 18 R C 2.373 178.721 176.300 0.079 0.000 1.137 18 R CA 1.485 57.680 56.100 0.158 0.000 0.951 18 R CB -0.736 29.701 30.300 0.227 0.000 0.851 18 R HN 0.409 nan 8.270 nan 0.000 0.434 19 A N 0.581 123.459 122.820 0.096 0.000 1.877 19 A HA -0.118 4.200 4.320 -0.004 0.000 0.216 19 A C 2.348 179.960 177.584 0.047 0.000 1.186 19 A CA 1.773 53.852 52.037 0.069 0.000 0.620 19 A CB -0.784 18.265 19.000 0.081 0.000 0.822 19 A HN 0.549 nan 8.150 nan 0.000 0.443 20 A N -1.401 121.447 122.820 0.045 0.000 1.898 20 A HA -0.009 4.309 4.320 -0.004 0.000 0.216 20 A C 2.043 179.661 177.584 0.057 0.000 1.181 20 A CA 1.623 53.700 52.037 0.068 0.000 0.620 20 A CB -0.686 18.377 19.000 0.105 0.000 0.819 20 A HN 0.629 nan 8.150 nan 0.000 0.442 21 F N 0.627 120.369 119.950 -0.348 0.000 2.146 21 F HA -0.093 4.433 4.527 -0.003 0.000 0.298 21 F C 2.307 178.030 175.800 -0.129 0.000 1.096 21 F CA 1.670 59.367 58.000 -0.506 0.000 1.275 21 F CB -0.381 38.050 39.000 -0.947 0.000 1.008 21 F HN 0.219 nan 8.300 nan 0.000 0.480 22 R N 0.694 121.115 120.500 -0.132 0.000 2.091 22 R HA -0.214 4.123 4.340 -0.004 0.000 0.238 22 R C 2.466 178.743 176.300 -0.039 0.000 1.136 22 R CA 1.868 57.912 56.100 -0.094 0.000 0.959 22 R CB -0.424 29.875 30.300 -0.000 0.000 0.856 22 R HN 0.278 nan 8.270 nan 0.000 0.437 23 K N -0.285 120.120 120.400 0.009 0.000 2.032 23 K HA -0.219 4.099 4.320 -0.004 0.000 0.209 23 K C 1.978 178.622 176.600 0.074 0.000 1.048 23 K CA 1.822 58.133 56.287 0.041 0.000 0.927 23 K CB -0.350 32.192 32.500 0.071 0.000 0.712 23 K HN 0.171 nan 8.250 nan 0.000 0.441 24 F N 1.698 121.631 119.950 -0.029 0.000 2.095 24 F HA -0.207 4.319 4.527 -0.003 0.000 0.298 24 F C 1.682 177.478 175.800 -0.006 0.000 1.104 24 F CA 1.529 59.541 58.000 0.020 0.000 1.232 24 F CB -0.188 38.861 39.000 0.082 0.000 0.987 24 F HN -0.017 nan 8.300 nan 0.000 0.475 25 L N -0.077 121.045 121.223 -0.168 0.000 2.156 25 L HA -0.131 4.207 4.340 -0.004 0.000 0.208 25 L C 2.406 179.293 176.870 0.029 0.000 1.095 25 L CA 0.889 55.617 54.840 -0.187 0.000 0.770 25 L CB -0.762 41.137 42.059 -0.267 0.000 0.914 25 L HN 0.099 nan 8.230 nan 0.000 0.439 26 E N 0.440 120.689 120.200 0.082 0.000 2.204 26 E HA -0.240 4.108 4.350 -0.004 0.000 0.195 26 E C 1.987 178.564 176.600 -0.039 0.000 0.990 26 E CA 1.108 57.536 56.400 0.047 0.000 0.821 26 E CB 0.077 29.732 29.700 -0.075 0.000 0.750 26 E HN 0.458 nan 8.360 nan 0.000 0.477 27 K N 0.474 120.826 120.400 -0.079 0.000 2.099 27 K HA -0.048 4.270 4.320 -0.004 0.000 0.203 27 K C 1.647 178.207 176.600 -0.067 0.000 1.047 27 K CA 0.760 56.999 56.287 -0.081 0.000 0.963 27 K CB 0.372 32.837 32.500 -0.058 0.000 0.759 27 K HN -0.149 nan 8.250 nan 0.000 0.451 28 E N -0.626 119.469 120.200 -0.175 0.000 2.452 28 E HA 0.084 4.432 4.350 -0.004 0.000 0.197 28 E C 0.962 177.688 176.600 0.210 0.000 1.022 28 E CA 0.598 56.998 56.400 0.000 0.000 0.890 28 E CB 1.379 30.859 29.700 -0.366 0.000 0.918 28 E HN 0.395 nan 8.360 nan 0.000 0.496 29 A N -0.486 122.309 122.820 -0.042 0.000 1.935 29 A HA 0.136 4.454 4.320 -0.004 0.000 0.202 29 A C 1.684 178.999 177.584 -0.449 0.000 1.772 29 A CA -0.176 51.696 52.037 -0.275 0.000 1.013 29 A CB -0.626 18.236 19.000 -0.229 0.000 1.077 29 A HN 0.054 nan 8.150 nan 0.000 0.565 30 Y N 1.294 121.414 120.300 -0.301 0.000 2.102 30 Y HA -0.172 4.375 4.550 -0.004 0.000 0.280 30 Y C -0.408 175.275 175.900 -0.361 0.000 1.178 30 Y CA 2.779 60.700 58.100 -0.299 0.000 1.146 30 Y CB -1.279 37.038 38.460 -0.238 0.000 0.968 30 Y HN 0.335 nan 8.280 nan 0.000 0.504 31 P HA -0.077 nan 4.420 nan 0.000 0.229 31 P C 0.236 177.175 177.300 -0.602 0.000 1.160 31 P CA 1.736 64.558 63.100 -0.463 0.000 0.777 31 P CB 0.046 31.386 31.700 -0.601 0.000 0.814 32 H N -4.282 114.494 119.070 -0.490 0.000 2.740 32 H HA 0.134 4.688 4.556 -0.004 0.000 0.265 32 H C 1.466 176.102 175.328 -1.154 0.000 0.978 32 H CA -0.174 55.405 56.048 -0.780 0.000 1.198 32 H CB -0.270 28.960 29.762 -0.887 0.000 1.467 32 H HN -0.005 nan 8.280 nan 0.000 0.511 33 Y N 2.259 121.974 120.300 -0.976 0.000 2.114 33 Y HA -0.299 4.248 4.550 -0.004 0.000 0.282 33 Y C 1.705 177.444 175.900 -0.269 0.000 1.165 33 Y CA 1.607 59.302 58.100 -0.674 0.000 1.148 33 Y CB -0.099 38.124 38.460 -0.394 0.000 0.972 33 Y HN 0.165 nan 8.280 nan 0.000 0.504 34 N N 0.416 119.070 118.700 -0.076 0.000 2.166 34 N HA -0.172 4.566 4.740 -0.004 0.000 0.186 34 N C 1.345 176.820 175.510 -0.058 0.000 1.019 34 N CA 1.591 54.624 53.050 -0.027 0.000 0.856 34 N CB -0.532 37.956 38.487 0.001 0.000 0.993 34 N HN 0.458 nan 8.380 nan 0.000 0.426 35 D N -0.224 120.117 120.400 -0.098 0.000 2.117 35 D HA -0.130 4.508 4.640 -0.004 0.000 0.197 35 D C 1.763 178.120 176.300 0.096 0.000 0.987 35 D CA 0.624 54.616 54.000 -0.013 0.000 0.829 35 D CB -0.271 40.528 40.800 -0.003 0.000 0.961 35 D HN 0.320 nan 8.370 nan 0.000 0.460 36 W N 2.023 123.268 121.300 -0.092 0.000 2.338 36 W HA -0.075 4.583 4.660 -0.004 0.000 0.304 36 W C 2.244 178.667 176.519 -0.159 0.000 1.212 36 W CA 0.393 57.654 57.345 -0.139 0.000 1.264 36 W CB -1.079 28.241 29.460 -0.232 0.000 1.142 36 W HN 0.179 nan 8.180 nan 0.000 0.512 37 E N 0.252 120.455 120.200 0.006 0.000 2.077 37 E HA -0.191 4.156 4.350 -0.004 0.000 0.193 37 E C 1.993 178.615 176.600 0.036 0.000 0.989 37 E CA 1.298 57.697 56.400 -0.002 0.000 0.800 37 E CB -0.304 29.385 29.700 -0.019 0.000 0.746 37 E HN 0.304 nan 8.360 nan 0.000 0.452 38 K N 0.354 120.773 120.400 0.030 0.000 2.097 38 K HA -0.087 4.231 4.320 -0.004 0.000 0.206 38 K C 2.048 178.657 176.600 0.015 0.000 1.049 38 K CA 0.807 57.104 56.287 0.017 0.000 0.933 38 K CB 0.075 32.587 32.500 0.021 0.000 0.717 38 K HN -0.062 nan 8.250 nan 0.000 0.442 39 R N -0.565 119.963 120.500 0.046 0.000 2.193 39 R HA 0.014 4.352 4.340 -0.004 0.000 0.213 39 R C 1.478 177.784 176.300 0.009 0.000 1.055 39 R CA 0.993 57.117 56.100 0.039 0.000 0.995 39 R CB -0.576 29.771 30.300 0.078 0.000 0.893 39 R HN 0.471 nan 8.270 nan 0.000 0.459 40 G N 1.262 110.068 108.800 0.010 0.000 2.148 40 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.254 40 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.254 40 G C 0.186 175.076 174.900 -0.017 0.000 0.981 40 G CA 0.597 45.693 45.100 -0.006 0.000 0.670 40 G HN 0.405 nan 8.290 nan 0.000 0.528 41 I N -0.615 119.944 120.570 -0.018 0.000 2.882 41 I HA 0.527 4.695 4.170 -0.004 0.000 0.298 41 I C -0.771 175.287 176.117 -0.097 0.000 1.462 41 I CA -1.398 59.863 61.300 -0.065 0.000 1.000 41 I CB 1.692 39.607 38.000 -0.143 0.000 1.340 41 I HN 0.004 nan 8.210 nan 0.000 0.462 42 I N 7.660 128.155 120.570 -0.126 0.000 2.342 42 I HA 0.350 4.518 4.170 -0.004 0.000 0.291 42 I C -2.088 173.958 176.117 -0.119 0.000 1.010 42 I CA -1.769 59.248 61.300 -0.472 0.000 1.308 42 I CB 1.128 38.840 38.000 -0.479 0.000 1.400 42 I HN 0.302 nan 8.210 nan 0.000 0.488 43 P HA 0.053 nan 4.420 nan 0.000 0.271 43 P C 0.286 177.645 177.300 0.099 0.000 1.218 43 P CA -0.304 62.798 63.100 0.003 0.000 0.780 43 P CB 0.844 32.539 31.700 -0.009 0.000 0.901 44 R N 2.141 122.642 120.500 0.001 0.000 2.159 44 R HA -0.135 4.203 4.340 -0.004 0.000 0.237 44 R C 2.113 178.461 176.300 0.080 0.000 1.131 44 R CA 1.979 58.017 56.100 -0.104 0.000 0.982 44 R CB -0.415 29.734 30.300 -0.252 0.000 0.868 44 R HN 0.625 nan 8.270 nan 0.000 0.453 45 S N -0.197 115.560 115.700 0.096 0.000 2.383 45 S HA -0.212 4.256 4.470 -0.004 0.000 0.229 45 S C 1.770 176.483 174.600 0.188 0.000 1.030 45 S CA 1.121 59.393 58.200 0.121 0.000 1.002 45 S CB -0.644 62.622 63.200 0.110 0.000 0.829 45 S HN 0.453 nan 8.310 nan 0.000 0.467 46 F N 1.191 121.188 119.950 0.078 0.000 2.134 46 F HA 0.059 4.584 4.527 -0.003 0.000 0.299 46 F C 1.867 177.744 175.800 0.130 0.000 1.097 46 F CA 0.948 59.004 58.000 0.093 0.000 1.264 46 F CB -0.644 38.302 39.000 -0.090 0.000 1.001 46 F HN 0.172 nan 8.300 nan 0.000 0.479 47 W N 0.511 121.769 121.300 -0.070 0.000 2.338 47 W HA -0.153 4.504 4.660 -0.004 0.000 0.304 47 W C 2.673 179.100 176.519 -0.154 0.000 1.212 47 W CA 2.288 59.541 57.345 -0.153 0.000 1.264 47 W CB -1.178 28.186 29.460 -0.160 0.000 1.142 47 W HN 0.110 nan 8.180 nan 0.000 0.512 48 A N 0.361 123.255 122.820 0.125 0.000 1.902 48 A HA -0.232 4.086 4.320 -0.004 0.000 0.217 48 A C 1.915 179.514 177.584 0.024 0.000 1.181 48 A CA 2.018 54.091 52.037 0.059 0.000 0.623 48 A CB -0.687 18.346 19.000 0.056 0.000 0.818 48 A HN 0.326 nan 8.150 nan 0.000 0.443 49 K N -0.969 119.452 120.400 0.036 0.000 2.097 49 K HA -0.067 4.250 4.320 -0.004 0.000 0.206 49 K C 2.106 178.705 176.600 -0.002 0.000 1.049 49 K CA 1.405 57.753 56.287 0.101 0.000 0.933 49 K CB -0.255 32.414 32.500 0.281 0.000 0.717 49 K HN 0.372 nan 8.250 nan 0.000 0.442 50 M N 0.101 119.621 119.600 -0.133 0.000 2.086 50 M HA -0.099 4.379 4.480 -0.004 0.000 0.261 50 M C 2.412 178.638 176.300 -0.123 0.000 1.067 50 M CA 1.749 56.966 55.300 -0.138 0.000 1.116 50 M CB -1.229 31.223 32.600 -0.247 0.000 1.348 50 M HN 0.333 nan 8.290 nan 0.000 0.407 51 G N 1.034 109.788 108.800 -0.076 0.000 2.421 51 G HA2 -0.234 3.724 3.960 -0.004 0.000 0.216 51 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.216 51 G C 1.270 176.096 174.900 -0.125 0.000 1.171 51 G CA 1.077 46.140 45.100 -0.062 0.000 0.775 51 G HN 0.705 nan 8.290 nan 0.000 0.543 52 E N 0.169 120.301 120.200 -0.113 0.000 2.204 52 E HA -0.058 4.289 4.350 -0.004 0.000 0.194 52 E C 1.663 178.132 176.600 -0.219 0.000 0.989 52 E CA 0.881 57.209 56.400 -0.120 0.000 0.824 52 E CB -0.230 29.435 29.700 -0.057 0.000 0.756 52 E HN 0.318 nan 8.360 nan 0.000 0.477 53 N N 0.439 118.913 118.700 -0.376 0.000 2.398 53 N HA 0.026 4.764 4.740 -0.004 0.000 0.188 53 N C 0.759 175.711 175.510 -0.929 0.000 1.122 53 N CA 0.891 53.529 53.050 -0.687 0.000 0.866 53 N CB 1.106 39.003 38.487 -0.983 0.000 0.970 53 N HN 0.456 nan 8.380 nan 0.000 0.462 54 G N 0.824 109.269 108.800 -0.591 0.000 2.136 54 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.242 54 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.242 54 G C 0.263 174.975 174.900 -0.312 0.000 0.989 54 G CA -0.197 44.657 45.100 -0.410 0.000 0.682 54 G HN 0.284 nan 8.290 nan 0.000 0.522 55 F N 0.229 120.100 119.950 -0.130 0.000 2.765 55 F HA 0.449 4.973 4.527 -0.004 0.000 0.302 55 F C 1.432 177.174 175.800 -0.097 0.000 1.111 55 F CA -0.396 57.520 58.000 -0.141 0.000 1.359 55 F CB 0.162 39.035 39.000 -0.211 0.000 1.097 55 F HN 0.131 nan 8.300 nan 0.000 0.577 56 L N -0.741 120.520 121.223 0.063 0.000 2.307 56 L HA 0.301 4.639 4.340 -0.004 0.000 0.284 56 L C 0.383 177.256 176.870 0.004 0.000 1.023 56 L CA -0.928 53.976 54.840 0.106 0.000 0.810 56 L CB 1.432 43.588 42.059 0.162 0.000 1.231 56 L HN -0.001 nan 8.230 nan 0.000 0.423 57 C N 2.624 121.921 119.300 -0.005 0.000 3.744 57 C HA -0.103 4.355 4.460 -0.004 0.000 0.290 57 C C -0.595 174.038 174.990 -0.595 0.000 1.385 57 C CA -0.257 58.529 59.018 -0.388 0.000 2.099 57 C CB -2.085 25.346 27.740 -0.515 0.000 1.359 57 C HN 0.712 nan 8.230 nan 0.000 0.629 58 P HA -0.138 nan 4.420 nan 0.000 0.222 58 P C 1.685 178.854 177.300 -0.220 0.000 1.147 58 P CA 1.783 64.743 63.100 -0.233 0.000 0.790 58 P CB -0.200 31.408 31.700 -0.153 0.000 0.780 59 W N -0.158 121.123 121.300 -0.032 0.000 2.800 59 W HA 0.135 4.792 4.660 -0.005 0.000 0.249 59 W C -0.038 176.480 176.519 -0.002 0.000 1.294 59 W CA -0.319 57.019 57.345 -0.012 0.000 1.402 59 W CB -1.334 28.144 29.460 0.030 0.000 1.126 59 W HN -0.351 nan 8.180 nan 0.000 0.652 60 V N 3.284 122.810 119.914 -0.648 0.000 2.673 60 V HA -0.132 3.986 4.120 -0.004 0.000 0.303 60 V C 0.398 176.439 176.094 -0.088 0.000 1.046 60 V CA 0.074 62.080 62.300 -0.490 0.000 1.126 60 V CB 0.107 31.528 31.823 -0.669 0.000 0.934 60 V HN -0.080 nan 8.190 nan 0.000 0.487 61 D N 2.891 123.345 120.400 0.091 0.000 2.478 61 D HA -0.039 4.599 4.640 -0.004 0.000 0.234 61 D C 1.487 177.787 176.300 -0.001 0.000 1.154 61 D CA 0.573 54.617 54.000 0.073 0.000 0.874 61 D CB 0.709 41.572 40.800 0.106 0.000 1.198 61 D HN 0.786 nan 8.370 nan 0.000 0.455 62 E N 2.834 123.000 120.200 -0.055 0.000 2.160 62 E HA -0.341 4.007 4.350 -0.004 0.000 0.195 62 E C 1.503 178.030 176.600 -0.122 0.000 0.991 62 E CA 1.187 57.537 56.400 -0.084 0.000 0.810 62 E CB -0.355 29.296 29.700 -0.081 0.000 0.742 62 E HN 0.612 nan 8.360 nan 0.000 0.466 63 K N 0.399 120.674 120.400 -0.208 0.000 2.360 63 K HA -0.162 4.156 4.320 -0.004 0.000 0.201 63 K C 0.784 177.123 176.600 -0.434 0.000 1.046 63 K CA 1.284 57.362 56.287 -0.349 0.000 0.945 63 K CB -0.223 31.998 32.500 -0.465 0.000 0.750 63 K HN 0.248 nan 8.250 nan 0.000 0.464 64 Y N -0.139 120.123 120.300 -0.063 0.000 2.458 64 Y HA 0.314 4.862 4.550 -0.003 0.000 0.256 64 Y C 1.353 177.206 175.900 -0.078 0.000 1.159 64 Y CA -0.063 57.998 58.100 -0.065 0.000 1.261 64 Y CB 1.231 39.651 38.460 -0.067 0.000 1.119 64 Y HN 0.330 nan 8.280 nan 0.000 0.524 65 G N -0.486 108.319 108.800 0.008 0.000 2.179 65 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.220 65 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.220 65 G C 0.713 175.571 174.900 -0.070 0.000 0.990 65 G CA -0.256 44.824 45.100 -0.033 0.000 0.646 65 G HN 0.706 nan 8.290 nan 0.000 0.517 66 G N -0.863 107.889 108.800 -0.080 0.000 2.535 66 G HA2 0.594 4.552 3.960 -0.004 0.000 0.282 66 G HA3 0.594 4.552 3.960 -0.004 0.000 0.282 66 G C 0.871 175.690 174.900 -0.136 0.000 1.350 66 G CA -0.293 44.718 45.100 -0.148 0.000 1.039 66 G HN 0.623 nan 8.290 nan 0.000 0.509 67 L N -1.089 120.036 121.223 -0.162 0.000 2.858 67 L HA 0.245 4.583 4.340 -0.004 0.000 0.251 67 L C 0.585 177.377 176.870 -0.130 0.000 1.149 67 L CA -0.064 54.679 54.840 -0.162 0.000 0.955 67 L CB -0.034 41.885 42.059 -0.233 0.000 1.289 67 L HN 0.628 nan 8.230 nan 0.000 0.542 68 N N 0.666 119.322 118.700 -0.074 0.000 2.708 68 N HA -0.203 4.535 4.740 -0.004 0.000 0.249 68 N C 0.320 175.831 175.510 0.001 0.000 1.097 68 N CA 0.590 53.638 53.050 -0.003 0.000 0.710 68 N CB -0.590 37.893 38.487 -0.007 0.000 1.032 68 N HN 0.479 nan 8.380 nan 0.000 0.551 69 A N 0.702 123.495 122.820 -0.046 0.000 2.425 69 A HA 0.332 4.650 4.320 -0.004 0.000 0.249 69 A C 0.665 178.354 177.584 0.174 0.000 1.084 69 A CA -0.026 51.967 52.037 -0.073 0.000 0.781 69 A CB 0.366 19.158 19.000 -0.347 0.000 1.019 69 A HN 0.409 nan 8.150 nan 0.000 0.490 70 D N 0.484 121.058 120.400 0.291 0.000 2.398 70 D HA 0.058 4.696 4.640 -0.004 0.000 0.247 70 D C 0.560 177.042 176.300 0.303 0.000 1.227 70 D CA -0.558 53.611 54.000 0.282 0.000 0.980 70 D CB 0.071 41.023 40.800 0.253 0.000 1.106 70 D HN 0.340 nan 8.370 nan 0.000 0.493 71 F N 0.330 120.315 119.950 0.059 0.000 2.269 71 F HA 0.013 4.538 4.527 -0.004 0.000 0.301 71 F C 2.245 178.030 175.800 -0.025 0.000 1.082 71 F CA 1.380 59.381 58.000 0.001 0.000 1.360 71 F CB -0.462 38.491 39.000 -0.079 0.000 1.041 71 F HN 0.435 nan 8.300 nan 0.000 0.512 72 A N -0.650 122.103 122.820 -0.112 0.000 1.972 72 A HA -0.221 4.097 4.320 -0.004 0.000 0.219 72 A C 1.923 179.301 177.584 -0.343 0.000 1.169 72 A CA 1.649 53.487 52.037 -0.332 0.000 0.635 72 A CB -1.393 17.264 19.000 -0.572 0.000 0.810 72 A HN 0.522 nan 8.150 nan 0.000 0.446 73 Y N 0.250 120.467 120.300 -0.139 0.000 2.224 73 Y HA -0.157 4.391 4.550 -0.004 0.000 0.289 73 Y C 3.027 178.802 175.900 -0.208 0.000 1.146 73 Y CA 1.627 59.596 58.100 -0.218 0.000 1.182 73 Y CB -0.370 37.887 38.460 -0.339 0.000 0.983 73 Y HN 0.276 nan 8.280 nan 0.000 0.524 74 S N -0.670 114.959 115.700 -0.118 0.000 2.383 74 S HA -0.154 4.314 4.470 -0.004 0.000 0.227 74 S C 2.229 176.651 174.600 -0.297 0.000 1.026 74 S CA 1.206 59.283 58.200 -0.205 0.000 0.981 74 S CB -0.551 62.465 63.200 -0.305 0.000 0.818 74 S HN 0.200 nan 8.310 nan 0.000 0.472 75 V N 1.458 121.084 119.914 -0.479 0.000 2.255 75 V HA -0.165 3.952 4.120 -0.004 0.000 0.247 75 V C 2.321 178.381 176.094 -0.057 0.000 1.051 75 V CA 1.605 63.727 62.300 -0.297 0.000 1.018 75 V CB -0.840 30.802 31.823 -0.301 0.000 0.641 75 V HN 0.335 nan 8.190 nan 0.000 0.445 76 V N -0.122 119.792 119.914 0.001 0.000 2.287 76 V HA -0.298 3.820 4.120 -0.004 0.000 0.248 76 V C 2.202 178.406 176.094 0.184 0.000 1.053 76 V CA 2.414 64.804 62.300 0.150 0.000 1.027 76 V CB -0.558 31.434 31.823 0.282 0.000 0.646 76 V HN 0.435 nan 8.190 nan 0.000 0.447 77 I N 0.521 121.153 120.570 0.105 0.000 2.127 77 I HA -0.259 3.908 4.170 -0.004 0.000 0.241 77 I C 2.391 178.605 176.117 0.162 0.000 1.075 77 I CA 1.759 63.043 61.300 -0.028 0.000 1.334 77 I CB -0.549 37.344 38.000 -0.178 0.000 1.040 77 I HN 0.372 nan 8.210 nan 0.000 0.405 78 N N 0.658 119.413 118.700 0.092 0.000 2.120 78 N HA -0.169 4.569 4.740 -0.004 0.000 0.188 78 N C 1.718 177.303 175.510 0.126 0.000 1.024 78 N CA 1.220 54.335 53.050 0.107 0.000 0.852 78 N CB -0.332 38.191 38.487 0.060 0.000 1.003 78 N HN 0.450 nan 8.380 nan 0.000 0.424 79 E N 0.691 120.963 120.200 0.120 0.000 2.051 79 E HA -0.140 4.208 4.350 -0.004 0.000 0.192 79 E C 1.534 178.222 176.600 0.147 0.000 0.991 79 E CA 0.816 57.291 56.400 0.125 0.000 0.799 79 E CB 0.032 29.806 29.700 0.124 0.000 0.748 79 E HN 0.293 nan 8.360 nan 0.000 0.449 80 E N 0.669 120.996 120.200 0.212 0.000 2.110 80 E HA -0.138 4.210 4.350 -0.004 0.000 0.193 80 E C 2.245 178.915 176.600 0.117 0.000 0.988 80 E CA 0.635 57.157 56.400 0.204 0.000 0.804 80 E CB -0.154 29.742 29.700 0.328 0.000 0.745 80 E HN 0.310 nan 8.360 nan 0.000 0.458 81 L N 0.546 121.887 121.223 0.196 0.000 2.056 81 L HA -0.182 4.156 4.340 -0.004 0.000 0.207 81 L C 2.534 179.417 176.870 0.023 0.000 1.078 81 L CA 1.153 56.062 54.840 0.114 0.000 0.749 81 L CB -0.272 41.913 42.059 0.210 0.000 0.901 81 L HN 0.070 nan 8.230 nan 0.000 0.433 82 E N 0.811 121.047 120.200 0.059 0.000 2.110 82 E HA -0.216 4.132 4.350 -0.004 0.000 0.193 82 E C 2.028 178.615 176.600 -0.021 0.000 0.988 82 E CA 1.384 57.804 56.400 0.034 0.000 0.804 82 E CB 0.030 29.772 29.700 0.070 0.000 0.745 82 E HN 0.263 nan 8.360 nan 0.000 0.458 83 K N -0.424 119.977 120.400 0.002 0.000 2.209 83 K HA -0.100 4.218 4.320 -0.004 0.000 0.204 83 K C 1.997 178.547 176.600 -0.082 0.000 1.048 83 K CA 1.238 57.538 56.287 0.023 0.000 0.940 83 K CB 0.014 32.583 32.500 0.114 0.000 0.729 83 K HN 0.047 nan 8.250 nan 0.000 0.451 84 V N 0.196 119.902 119.914 -0.347 0.000 2.255 84 V HA -0.028 4.090 4.120 -0.004 0.000 0.243 84 V C 1.168 176.809 176.094 -0.756 0.000 1.038 84 V CA 1.464 63.311 62.300 -0.754 0.000 1.008 84 V CB -0.303 30.995 31.823 -0.874 0.000 0.645 84 V HN 0.518 nan 8.190 nan 0.000 0.449 85 G N -1.925 106.567 108.800 -0.513 0.000 2.355 85 G HA2 0.313 4.271 3.960 -0.004 0.000 0.296 85 G HA3 0.313 4.271 3.960 -0.004 0.000 0.296 85 G C 0.020 174.946 174.900 0.042 0.000 1.507 85 G CA 0.239 45.106 45.100 -0.388 0.000 0.823 85 G HN -0.091 nan 8.290 nan 0.000 0.569 86 S N -0.090 115.694 115.700 0.140 0.000 2.474 86 S HA -0.051 4.417 4.470 -0.004 0.000 0.235 86 S C 2.392 177.133 174.600 0.235 0.000 0.997 86 S CA 1.405 59.710 58.200 0.176 0.000 0.949 86 S CB -0.018 63.272 63.200 0.149 0.000 0.766 86 S HN 0.577 nan 8.310 nan 0.000 0.517 87 S N 1.453 117.357 115.700 0.340 0.000 2.507 87 S HA 0.137 4.605 4.470 -0.004 0.000 0.235 87 S C 1.277 176.029 174.600 0.253 0.000 0.988 87 S CA 0.481 58.842 58.200 0.268 0.000 0.944 87 S CB -0.221 63.088 63.200 0.182 0.000 0.762 87 S HN 0.417 nan 8.310 nan 0.000 0.526 88 L N 1.544 122.936 121.223 0.281 0.000 2.591 88 L HA 0.064 4.402 4.340 -0.004 0.000 0.228 88 L C 1.926 178.899 176.870 0.171 0.000 1.133 88 L CA 0.013 54.979 54.840 0.210 0.000 0.880 88 L CB -0.303 41.881 42.059 0.207 0.000 1.033 88 L HN 0.256 nan 8.230 nan 0.000 0.450 89 V N -3.366 116.650 119.914 0.170 0.000 2.688 89 V HA -0.128 3.990 4.120 -0.004 0.000 0.256 89 V C 2.282 178.472 176.094 0.160 0.000 1.084 89 V CA 1.753 64.136 62.300 0.138 0.000 1.103 89 V CB -1.581 30.298 31.823 0.094 0.000 0.688 89 V HN 0.402 nan 8.190 nan 0.000 0.480 90 G N 0.628 109.561 108.800 0.223 0.000 2.450 90 G HA2 -0.171 3.787 3.960 -0.004 0.000 0.220 90 G HA3 -0.171 3.787 3.960 -0.004 0.000 0.220 90 G C 1.459 176.629 174.900 0.449 0.000 1.130 90 G CA 1.255 46.566 45.100 0.353 0.000 0.760 90 G HN 0.502 nan 8.290 nan 0.000 0.557 91 I N 1.485 122.177 120.570 0.205 0.000 2.202 91 I HA -0.063 4.105 4.170 -0.004 0.000 0.242 91 I C 3.086 179.336 176.117 0.222 0.000 1.091 91 I CA 1.401 62.721 61.300 0.034 0.000 1.368 91 I CB -1.476 36.410 38.000 -0.190 0.000 1.058 91 I HN 0.246 nan 8.210 nan 0.000 0.410 92 G N 1.343 110.250 108.800 0.180 0.000 2.442 92 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.219 92 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.219 92 G C 1.832 176.854 174.900 0.203 0.000 1.141 92 G CA 0.763 45.969 45.100 0.175 0.000 0.763 92 G HN 0.332 nan 8.290 nan 0.000 0.554 93 L N -0.290 121.061 121.223 0.212 0.000 2.017 93 L HA -0.021 4.317 4.340 -0.004 0.000 0.208 93 L C 2.609 179.639 176.870 0.267 0.000 1.073 93 L CA 2.567 57.527 54.840 0.201 0.000 0.745 93 L CB -0.581 41.579 42.059 0.169 0.000 0.894 93 L HN 0.403 nan 8.230 nan 0.000 0.432 94 H N -0.281 118.956 119.070 0.279 0.000 2.265 94 H HA -0.193 4.361 4.556 -0.003 0.000 0.295 94 H C 2.071 177.580 175.328 0.302 0.000 1.084 94 H CA 2.516 58.748 56.048 0.306 0.000 1.261 94 H CB -0.086 29.968 29.762 0.486 0.000 1.360 94 H HN 0.370 nan 8.280 nan 0.000 0.487 95 N N 0.021 118.913 118.700 0.319 0.000 2.084 95 N HA -0.109 4.629 4.740 -0.004 0.000 0.190 95 N C 0.836 176.602 175.510 0.428 0.000 1.030 95 N CA 1.741 54.992 53.050 0.336 0.000 0.849 95 N CB 0.017 38.703 38.487 0.331 0.000 1.012 95 N HN 0.549 nan 8.380 nan 0.000 0.423 96 D N -1.346 119.216 120.400 0.270 0.000 2.474 96 D HA 0.151 4.789 4.640 -0.004 0.000 0.213 96 D C 1.196 177.560 176.300 0.106 0.000 1.120 96 D CA -0.064 54.042 54.000 0.177 0.000 0.836 96 D CB 0.880 41.802 40.800 0.203 0.000 1.019 96 D HN 0.102 nan 8.370 nan 0.000 0.507 97 I N 0.204 120.862 120.570 0.147 0.000 3.132 97 I HA -0.008 4.160 4.170 -0.004 0.000 0.255 97 I C 2.349 178.624 176.117 0.263 0.000 1.118 97 I CA 0.528 61.925 61.300 0.161 0.000 1.463 97 I CB -0.844 37.247 38.000 0.150 0.000 1.356 97 I HN -0.206 nan 8.210 nan 0.000 0.463 98 V N 1.145 121.194 119.914 0.226 0.000 2.374 98 V HA -0.137 3.981 4.120 -0.004 0.000 0.241 98 V C 2.680 178.920 176.094 0.243 0.000 1.034 98 V CA 2.063 64.504 62.300 0.235 0.000 1.037 98 V CB -1.297 30.578 31.823 0.087 0.000 0.682 98 V HN 0.519 nan 8.190 nan 0.000 0.463 99 T N -0.986 113.655 114.554 0.144 0.000 2.759 99 T HA -0.122 4.226 4.350 -0.004 0.000 0.269 99 T C -0.182 174.715 174.700 0.329 0.000 1.042 99 T CA 1.524 63.735 62.100 0.185 0.000 1.140 99 T CB -1.784 67.129 68.868 0.076 0.000 0.864 99 T HN 0.387 nan 8.240 nan 0.000 0.455 100 P HA -0.070 nan 4.420 nan 0.000 0.218 100 P C 0.743 177.944 177.300 -0.165 0.000 1.146 100 P CA 0.943 63.949 63.100 -0.157 0.000 0.813 100 P CB -0.302 31.143 31.700 -0.425 0.000 0.778 101 Y N -0.891 119.381 120.300 -0.047 0.000 2.181 101 Y HA -0.150 4.398 4.550 -0.003 0.000 0.288 101 Y C 2.283 178.177 175.900 -0.009 0.000 1.146 101 Y CA 1.123 59.226 58.100 0.005 0.000 1.164 101 Y CB -0.965 37.559 38.460 0.107 0.000 0.982 101 Y HN -0.086 nan 8.280 nan 0.000 0.515 102 I N -0.786 119.903 120.570 0.197 0.000 2.252 102 I HA -0.297 3.871 4.170 -0.004 0.000 0.245 102 I C 2.545 178.706 176.117 0.073 0.000 1.102 102 I CA 1.159 62.559 61.300 0.167 0.000 1.385 102 I CB -0.592 37.519 38.000 0.186 0.000 1.064 102 I HN 0.169 nan 8.210 nan 0.000 0.414 103 A N -0.111 122.746 122.820 0.062 0.000 1.930 103 A HA -0.140 4.178 4.320 -0.004 0.000 0.217 103 A C 2.472 179.987 177.584 -0.115 0.000 1.175 103 A CA 1.946 54.002 52.037 0.033 0.000 0.627 103 A CB -0.524 18.632 19.000 0.261 0.000 0.815 103 A HN 0.360 nan 8.150 nan 0.000 0.443 104 S N -1.656 113.839 115.700 -0.341 0.000 2.395 104 S HA -0.002 4.465 4.470 -0.004 0.000 0.225 104 S C 1.217 175.453 174.600 -0.607 0.000 1.027 104 S CA 1.244 59.052 58.200 -0.654 0.000 0.965 104 S CB -0.308 62.152 63.200 -1.234 0.000 0.812 104 S HN 0.722 nan 8.310 nan 0.000 0.482 105 Y N 0.625 120.858 120.300 -0.112 0.000 2.453 105 Y HA 0.427 4.975 4.550 -0.003 0.000 0.247 105 Y C 1.307 177.172 175.900 -0.058 0.000 1.124 105 Y CA -1.076 56.919 58.100 -0.175 0.000 1.243 105 Y CB -0.579 37.616 38.460 -0.442 0.000 1.213 105 Y HN 0.135 nan 8.280 nan 0.000 0.523 106 G N 1.223 110.084 108.800 0.102 0.000 2.483 106 G HA2 0.347 4.304 3.960 -0.004 0.000 0.248 106 G HA3 0.347 4.304 3.960 -0.004 0.000 0.248 106 G C 0.372 175.313 174.900 0.069 0.000 1.248 106 G CA -0.094 45.078 45.100 0.120 0.000 0.838 106 G HN 0.183 nan 8.290 nan 0.000 0.566 107 T N -0.294 114.295 114.554 0.058 0.000 2.813 107 T HA 0.159 4.507 4.350 -0.004 0.000 0.297 107 T C 1.212 175.916 174.700 0.006 0.000 1.036 107 T CA -0.260 61.857 62.100 0.029 0.000 1.044 107 T CB 1.145 70.021 68.868 0.014 0.000 0.993 107 T HN 0.461 nan 8.240 nan 0.000 0.535 108 E N 1.121 121.331 120.200 0.016 0.000 2.130 108 E HA -0.174 4.174 4.350 -0.004 0.000 0.196 108 E C 1.967 178.565 176.600 -0.002 0.000 0.998 108 E CA 1.660 58.081 56.400 0.035 0.000 0.806 108 E CB -0.305 29.416 29.700 0.036 0.000 0.738 108 E HN 0.823 nan 8.360 nan 0.000 0.459 109 E N 0.664 120.829 120.200 -0.059 0.000 2.107 109 E HA -0.115 4.233 4.350 -0.004 0.000 0.191 109 E C 2.168 178.620 176.600 -0.246 0.000 0.982 109 E CA 0.812 57.134 56.400 -0.130 0.000 0.809 109 E CB -0.116 29.496 29.700 -0.147 0.000 0.756 109 E HN 0.303 nan 8.360 nan 0.000 0.459 110 Q N 0.568 120.206 119.800 -0.271 0.000 2.046 110 Q HA -0.088 4.250 4.340 -0.004 0.000 0.200 110 Q C 1.987 177.794 176.000 -0.321 0.000 0.975 110 Q CA 1.118 56.620 55.803 -0.503 0.000 0.836 110 Q CB -0.026 28.551 28.738 -0.268 0.000 0.896 110 Q HN 0.143 nan 8.270 nan 0.000 0.428 111 K N 0.453 120.763 120.400 -0.151 0.000 2.032 111 K HA -0.257 4.061 4.320 -0.004 0.000 0.209 111 K C 2.178 178.606 176.600 -0.286 0.000 1.048 111 K CA 1.532 57.672 56.287 -0.245 0.000 0.927 111 K CB -0.138 32.176 32.500 -0.311 0.000 0.712 111 K HN 0.035 nan 8.250 nan 0.000 0.441 112 Q N 1.478 121.243 119.800 -0.057 0.000 2.135 112 Q HA -0.169 4.169 4.340 -0.004 0.000 0.204 112 Q C 1.828 177.806 176.000 -0.037 0.000 0.981 112 Q CA 1.726 57.586 55.803 0.095 0.000 0.856 112 Q CB 0.000 28.792 28.738 0.089 0.000 0.902 112 Q HN 0.178 nan 8.270 nan 0.000 0.425 113 K N -1.722 118.552 120.400 -0.210 0.000 2.103 113 K HA -0.105 4.213 4.320 -0.004 0.000 0.204 113 K C 1.111 177.629 176.600 -0.138 0.000 1.052 113 K CA 1.180 57.286 56.287 -0.301 0.000 0.945 113 K CB 0.011 32.110 32.500 -0.668 0.000 0.722 113 K HN 0.280 nan 8.250 nan 0.000 0.443 114 W N 0.279 121.558 121.300 -0.034 0.000 2.798 114 W HA 0.183 4.841 4.660 -0.004 0.000 0.260 114 W C 1.715 178.196 176.519 -0.064 0.000 1.165 114 W CA -0.214 57.112 57.345 -0.032 0.000 1.501 114 W CB -0.689 28.759 29.460 -0.021 0.000 1.023 114 W HN -0.044 nan 8.180 nan 0.000 0.615 115 L N 0.605 121.862 121.223 0.056 0.000 2.042 115 L HA -0.170 4.168 4.340 -0.004 0.000 0.210 115 L C -0.316 176.538 176.870 -0.025 0.000 1.076 115 L CA 1.518 56.300 54.840 -0.096 0.000 0.749 115 L CB -2.135 39.663 42.059 -0.436 0.000 0.893 115 L HN -0.171 nan 8.230 nan 0.000 0.432 116 P HA -0.203 nan 4.420 nan 0.000 0.215 116 P C 1.288 178.623 177.300 0.059 0.000 1.157 116 P CA 1.517 64.662 63.100 0.074 0.000 0.874 116 P CB 0.011 31.768 31.700 0.096 0.000 0.790 117 K N -1.483 118.968 120.400 0.085 0.000 2.296 117 K HA -0.024 4.294 4.320 -0.004 0.000 0.200 117 K C 1.952 178.617 176.600 0.108 0.000 1.048 117 K CA 0.855 57.195 56.287 0.089 0.000 0.966 117 K CB -0.540 32.027 32.500 0.112 0.000 0.754 117 K HN 0.193 nan 8.250 nan 0.000 0.466 118 C N 0.302 119.681 119.300 0.133 0.000 2.457 118 C HA -0.034 4.424 4.460 -0.004 0.000 0.278 118 C C 2.565 177.701 174.990 0.244 0.000 1.309 118 C CA 0.265 59.428 59.018 0.240 0.000 1.735 118 C CB -0.416 27.402 27.740 0.129 0.000 1.992 118 C HN 0.214 nan 8.230 nan 0.000 0.493 119 V N 1.682 121.638 119.914 0.071 0.000 2.358 119 V HA -0.176 3.942 4.120 -0.004 0.000 0.246 119 V C 2.711 178.819 176.094 0.025 0.000 1.047 119 V CA 2.580 64.884 62.300 0.006 0.000 1.035 119 V CB -1.190 30.592 31.823 -0.067 0.000 0.658 119 V HN 0.792 nan 8.190 nan 0.000 0.452 120 T N -2.637 111.936 114.554 0.032 0.000 2.985 120 T HA 0.189 4.537 4.350 -0.004 0.000 0.266 120 T C 1.630 176.351 174.700 0.036 0.000 1.076 120 T CA 1.163 63.273 62.100 0.016 0.000 1.135 120 T CB 0.330 69.205 68.868 0.013 0.000 0.890 120 T HN 1.019 nan 8.240 nan 0.000 0.480 121 G N 1.238 110.076 108.800 0.062 0.000 2.157 121 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.239 121 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.239 121 G C 0.529 175.416 174.900 -0.022 0.000 0.982 121 G CA 0.680 45.806 45.100 0.043 0.000 0.650 121 G HN 0.660 nan 8.290 nan 0.000 0.527 122 E N -0.457 119.743 120.200 -0.000 0.000 2.110 122 E HA 0.082 4.430 4.350 -0.004 0.000 0.193 122 E C 1.000 177.579 176.600 -0.036 0.000 0.988 122 E CA 0.622 57.014 56.400 -0.013 0.000 0.804 122 E CB -0.066 29.645 29.700 0.018 0.000 0.745 122 E HN 0.580 nan 8.360 nan 0.000 0.458 123 L N 1.874 123.090 121.223 -0.012 0.000 2.305 123 L HA 0.443 4.781 4.340 -0.004 0.000 0.284 123 L C -0.494 176.333 176.870 -0.073 0.000 1.013 123 L CA -0.703 54.122 54.840 -0.026 0.000 0.819 123 L CB 1.803 43.887 42.059 0.042 0.000 1.227 123 L HN 0.060 nan 8.230 nan 0.000 0.417 124 I N 2.316 122.753 120.570 -0.222 0.000 2.385 124 I HA 0.350 4.518 4.170 -0.004 0.000 0.294 124 I C 0.616 176.689 176.117 -0.073 0.000 0.988 124 I CA -0.248 60.827 61.300 -0.375 0.000 1.265 124 I CB 2.063 39.560 38.000 -0.839 0.000 1.388 124 I HN 0.616 nan 8.210 nan 0.000 0.480 125 T N 2.586 117.263 114.554 0.204 0.000 2.952 125 T HA 0.900 5.248 4.350 -0.004 0.000 0.286 125 T C -0.459 174.299 174.700 0.097 0.000 1.024 125 T CA -0.748 61.432 62.100 0.134 0.000 1.029 125 T CB 2.119 71.066 68.868 0.131 0.000 1.094 125 T HN 0.752 nan 8.240 nan 0.000 0.515 126 A N 1.054 123.891 122.820 0.028 0.000 2.594 126 A HA 0.807 5.125 4.320 -0.004 0.000 0.291 126 A C -1.452 176.112 177.584 -0.033 0.000 1.105 126 A CA -0.996 51.056 52.037 0.026 0.000 0.694 126 A CB 1.429 20.448 19.000 0.032 0.000 1.291 126 A HN 1.112 nan 8.150 nan 0.000 0.410 127 I N 0.394 120.944 120.570 -0.033 0.000 2.545 127 I HA 0.723 4.891 4.170 -0.004 0.000 0.292 127 I C -0.268 175.818 176.117 -0.052 0.000 1.040 127 I CA -0.656 60.585 61.300 -0.098 0.000 1.068 127 I CB 1.860 39.768 38.000 -0.153 0.000 1.251 127 I HN 0.889 nan 8.210 nan 0.000 0.424 128 A N 7.777 130.556 122.820 -0.068 0.000 2.360 128 A HA 0.573 4.891 4.320 -0.004 0.000 0.309 128 A C -0.242 177.323 177.584 -0.032 0.000 1.311 128 A CA -0.552 51.474 52.037 -0.018 0.000 0.805 128 A CB 0.956 19.970 19.000 0.024 0.000 1.144 128 A HN 0.910 nan 8.150 nan 0.000 0.486 129 M N 0.438 120.036 119.600 -0.003 0.000 2.940 129 M HA 0.094 4.572 4.480 -0.004 0.000 0.248 129 M C 0.648 176.969 176.300 0.035 0.000 1.379 129 M CA 0.774 56.077 55.300 0.005 0.000 1.262 129 M CB -0.045 32.565 32.600 0.016 0.000 1.201 129 M HN 0.573 nan 8.290 nan 0.000 0.553 130 T N 2.519 117.113 114.554 0.067 0.000 2.928 130 T HA 0.095 4.442 4.350 -0.004 0.000 0.305 130 T C -0.257 174.471 174.700 0.046 0.000 1.035 130 T CA 0.460 62.617 62.100 0.094 0.000 1.145 130 T CB 0.315 69.298 68.868 0.192 0.000 0.963 130 T HN 0.189 nan 8.240 nan 0.000 0.545 131 E N 2.891 123.113 120.200 0.037 0.000 2.336 131 E HA 0.252 4.600 4.350 -0.004 0.000 0.267 131 E C -1.830 174.759 176.600 -0.018 0.000 0.906 131 E CA -2.436 53.961 56.400 -0.006 0.000 0.781 131 E CB 1.622 31.329 29.700 0.012 0.000 1.261 131 E HN 0.207 nan 8.360 nan 0.000 0.436 132 P HA -0.176 nan 4.420 nan 0.000 0.217 132 P C 1.015 178.320 177.300 0.009 0.000 1.151 132 P CA 1.388 64.457 63.100 -0.052 0.000 0.849 132 P CB 0.155 31.831 31.700 -0.040 0.000 0.787 133 G N -2.112 106.699 108.800 0.019 0.000 2.939 133 G HA2 0.365 4.323 3.960 -0.004 0.000 0.210 133 G HA3 0.365 4.323 3.960 -0.004 0.000 0.210 133 G C 0.190 175.115 174.900 0.042 0.000 1.160 133 G CA 0.602 45.720 45.100 0.031 0.000 0.770 133 G HN 0.486 nan 8.290 nan 0.000 0.543 134 A N -1.108 121.743 122.820 0.052 0.000 2.500 134 A HA 0.673 4.990 4.320 -0.004 0.000 0.291 134 A C 0.353 177.987 177.584 0.084 0.000 1.048 134 A CA 0.337 52.411 52.037 0.062 0.000 0.791 134 A CB 0.917 19.946 19.000 0.049 0.000 1.309 134 A HN 0.490 nan 8.150 nan 0.000 0.397 135 G N 0.257 109.115 108.800 0.097 0.000 2.472 135 G HA2 0.294 4.252 3.960 -0.004 0.000 0.199 135 G HA3 0.294 4.252 3.960 -0.004 0.000 0.199 135 G C 1.377 176.331 174.900 0.090 0.000 1.547 135 G CA 1.130 46.298 45.100 0.113 0.000 0.701 135 G HN 0.750 nan 8.290 nan 0.000 0.623 136 S N 0.905 116.651 115.700 0.076 0.000 2.374 136 S HA -0.116 4.352 4.470 -0.004 0.000 0.227 136 S C 1.202 175.845 174.600 0.071 0.000 1.037 136 S CA 1.425 59.663 58.200 0.063 0.000 1.024 136 S CB -0.211 63.017 63.200 0.046 0.000 0.861 136 S HN 0.405 nan 8.310 nan 0.000 0.456 137 D N 1.077 121.518 120.400 0.068 0.000 2.713 137 D HA 0.158 4.796 4.640 -0.004 0.000 0.229 137 D C 0.780 177.131 176.300 0.086 0.000 1.136 137 D CA -0.200 53.841 54.000 0.069 0.000 1.010 137 D CB -0.153 40.676 40.800 0.047 0.000 1.084 137 D HN 0.022 nan 8.370 nan 0.000 0.495 138 L N 2.027 123.326 121.223 0.127 0.000 2.131 138 L HA -0.009 4.329 4.340 -0.004 0.000 0.210 138 L C 2.106 179.086 176.870 0.182 0.000 1.092 138 L CA 1.528 56.463 54.840 0.158 0.000 0.759 138 L CB -0.450 41.715 42.059 0.177 0.000 0.903 138 L HN 0.308 nan 8.230 nan 0.000 0.435 139 A N -0.893 122.025 122.820 0.164 0.000 2.125 139 A HA -0.201 4.117 4.320 -0.004 0.000 0.219 139 A C 1.885 179.451 177.584 -0.030 0.000 1.156 139 A CA 1.525 53.545 52.037 -0.029 0.000 0.671 139 A CB -0.761 18.118 19.000 -0.202 0.000 0.794 139 A HN 0.554 nan 8.150 nan 0.000 0.459 140 N N 0.167 118.874 118.700 0.011 0.000 2.276 140 N HA 0.139 4.877 4.740 -0.004 0.000 0.212 140 N C 0.324 175.840 175.510 0.010 0.000 1.127 140 N CA -0.377 52.674 53.050 0.001 0.000 0.834 140 N CB -0.652 37.840 38.487 0.008 0.000 1.014 140 N HN 0.615 nan 8.380 nan 0.000 0.491 141 I N -1.607 118.974 120.570 0.018 0.000 2.813 141 I HA 0.080 4.248 4.170 -0.004 0.000 0.287 141 I C 0.939 177.055 176.117 -0.002 0.000 1.196 141 I CA 0.045 61.354 61.300 0.015 0.000 1.421 141 I CB 0.933 38.944 38.000 0.018 0.000 1.365 141 I HN 0.038 nan 8.210 nan 0.000 0.591 142 S N 1.365 117.066 115.700 0.001 0.000 2.666 142 S HA 0.144 4.612 4.470 -0.004 0.000 0.239 142 S C 0.648 175.246 174.600 -0.004 0.000 1.031 142 S CA -0.391 57.808 58.200 -0.002 0.000 1.015 142 S CB -0.256 62.949 63.200 0.008 0.000 0.981 142 S HN 0.781 nan 8.310 nan 0.000 0.547 143 T N 4.568 119.115 114.554 -0.011 0.000 2.871 143 T HA 0.309 4.657 4.350 -0.004 0.000 0.296 143 T C 0.345 175.010 174.700 -0.058 0.000 0.998 143 T CA 0.692 62.775 62.100 -0.028 0.000 1.162 143 T CB 0.395 69.223 68.868 -0.066 0.000 0.947 143 T HN 0.631 nan 8.240 nan 0.000 0.536 144 T N 0.171 114.700 114.554 -0.042 0.000 2.895 144 T HA 0.729 5.077 4.350 -0.004 0.000 0.283 144 T C -0.444 174.223 174.700 -0.055 0.000 1.014 144 T CA -1.137 60.940 62.100 -0.038 0.000 1.037 144 T CB 1.780 70.646 68.868 -0.002 0.000 1.006 144 T HN 0.596 nan 8.240 nan 0.000 0.468 145 A N 2.531 125.324 122.820 -0.046 0.000 2.363 145 A HA 0.653 4.971 4.320 -0.004 0.000 0.296 145 A C -0.594 177.090 177.584 0.167 0.000 1.237 145 A CA -0.738 51.298 52.037 -0.002 0.000 0.773 145 A CB 0.811 19.685 19.000 -0.209 0.000 1.153 145 A HN 0.815 nan 8.150 nan 0.000 0.473 146 V N 2.966 122.989 119.914 0.183 0.000 2.398 146 V HA 0.289 4.407 4.120 -0.004 0.000 0.286 146 V C 0.479 176.653 176.094 0.132 0.000 1.026 146 V CA -0.701 61.689 62.300 0.150 0.000 0.868 146 V CB 1.550 33.417 31.823 0.073 0.000 0.982 146 V HN 0.880 nan 8.190 nan 0.000 0.443 147 K N 2.988 123.416 120.400 0.047 0.000 2.412 147 K HA 0.154 4.472 4.320 -0.004 0.000 0.281 147 K C -0.493 176.057 176.600 -0.083 0.000 1.027 147 K CA 0.118 56.299 56.287 -0.177 0.000 0.989 147 K CB 0.331 32.684 32.500 -0.246 0.000 0.935 147 K HN 0.710 nan 8.250 nan 0.000 0.475 148 D N 3.679 124.031 120.400 -0.080 0.000 2.621 148 D HA 0.176 4.814 4.640 -0.004 0.000 0.274 148 D C -0.304 176.001 176.300 0.009 0.000 1.215 148 D CA -0.376 53.615 54.000 -0.015 0.000 0.810 148 D CB 0.430 41.240 40.800 0.016 0.000 1.248 148 D HN 0.692 nan 8.370 nan 0.000 0.517 149 G N 1.367 110.138 108.800 -0.048 0.000 2.238 149 G HA2 -0.106 3.852 3.960 -0.004 0.000 0.234 149 G HA3 -0.106 3.852 3.960 -0.004 0.000 0.234 149 G C 0.444 175.368 174.900 0.039 0.000 1.181 149 G CA -0.030 45.034 45.100 -0.060 0.000 0.871 149 G HN 0.413 nan 8.290 nan 0.000 0.490 150 D N 1.579 121.982 120.400 0.004 0.000 2.894 150 D HA 0.190 4.828 4.640 -0.004 0.000 0.248 150 D C -0.387 175.630 176.300 -0.471 0.000 1.291 150 D CA 0.425 54.292 54.000 -0.223 0.000 0.840 150 D CB 0.153 40.810 40.800 -0.238 0.000 1.044 150 D HN 0.399 nan 8.370 nan 0.000 0.484 151 Y N -0.616 119.576 120.300 -0.180 0.000 2.570 151 Y HA 0.362 4.910 4.550 -0.003 0.000 0.345 151 Y C -0.396 175.348 175.900 -0.261 0.000 1.014 151 Y CA -1.229 56.771 58.100 -0.166 0.000 1.063 151 Y CB 1.286 39.703 38.460 -0.073 0.000 1.272 151 Y HN -0.124 nan 8.280 nan 0.000 0.477 152 Y N 2.217 122.579 120.300 0.103 0.000 2.330 152 Y HA 0.400 4.947 4.550 -0.004 0.000 0.336 152 Y C -0.425 175.508 175.900 0.054 0.000 1.036 152 Y CA -0.936 57.191 58.100 0.044 0.000 1.125 152 Y CB 0.889 39.340 38.460 -0.015 0.000 1.194 152 Y HN 0.224 nan 8.280 nan 0.000 0.469 153 I N 5.259 125.938 120.570 0.182 0.000 2.297 153 I HA 0.222 4.390 4.170 -0.004 0.000 0.291 153 I C -0.388 175.784 176.117 0.092 0.000 1.033 153 I CA -0.776 60.591 61.300 0.111 0.000 1.253 153 I CB 0.404 38.445 38.000 0.068 0.000 1.396 153 I HN 0.231 nan 8.210 nan 0.000 0.476 154 V N 7.422 127.377 119.914 0.069 0.000 2.435 154 V HA 0.474 4.592 4.120 -0.004 0.000 0.290 154 V C 0.130 176.271 176.094 0.079 0.000 1.030 154 V CA -0.694 61.604 62.300 -0.003 0.000 0.881 154 V CB 1.744 33.462 31.823 -0.173 0.000 0.983 154 V HN 0.667 nan 8.190 nan 0.000 0.445 155 N N 3.053 121.789 118.700 0.060 0.000 2.352 155 N HA 0.778 5.516 4.740 -0.004 0.000 0.291 155 N C -0.078 175.506 175.510 0.125 0.000 1.040 155 N CA 0.030 53.156 53.050 0.127 0.000 0.864 155 N CB 2.630 41.172 38.487 0.090 0.000 1.440 155 N HN 1.028 nan 8.380 nan 0.000 0.483 156 G N 0.598 109.535 108.800 0.228 0.000 2.343 156 G HA2 0.136 4.094 3.960 -0.004 0.000 0.289 156 G HA3 0.136 4.094 3.960 -0.004 0.000 0.289 156 G C -2.183 172.895 174.900 0.297 0.000 1.295 156 G CA -0.635 44.590 45.100 0.208 0.000 0.869 156 G HN 0.454 nan 8.290 nan 0.000 0.522 157 Q N -0.218 119.687 119.800 0.175 0.000 2.315 157 Q HA 0.580 4.918 4.340 -0.004 0.000 0.273 157 Q C -1.337 174.651 176.000 -0.019 0.000 1.053 157 Q CA -0.915 54.902 55.803 0.022 0.000 0.817 157 Q CB 1.740 30.467 28.738 -0.019 0.000 1.326 157 Q HN 0.364 nan 8.270 nan 0.000 0.423 158 K N 2.101 122.441 120.400 -0.101 0.000 2.259 158 K HA 0.544 4.862 4.320 -0.004 0.000 0.252 158 K C -0.708 175.764 176.600 -0.213 0.000 0.936 158 K CA -0.473 55.771 56.287 -0.072 0.000 0.810 158 K CB 2.050 34.585 32.500 0.058 0.000 1.143 158 K HN 0.856 nan 8.250 nan 0.000 0.427 159 T N -2.078 112.361 114.554 -0.191 0.000 2.908 159 T HA 0.601 4.949 4.350 -0.004 0.000 0.290 159 T C -0.087 174.497 174.700 -0.193 0.000 1.034 159 T CA -0.587 61.289 62.100 -0.372 0.000 1.010 159 T CB 0.556 69.027 68.868 -0.662 0.000 1.068 159 T HN 0.459 nan 8.240 nan 0.000 0.481 160 F N -0.613 119.335 119.950 -0.004 0.000 3.071 160 F HA -0.108 4.417 4.527 -0.004 0.000 0.295 160 F C -0.068 175.749 175.800 0.027 0.000 0.919 160 F CA -0.685 57.333 58.000 0.029 0.000 1.050 160 F CB -2.007 37.028 39.000 0.057 0.000 1.040 160 F HN 0.540 nan 8.300 nan 0.000 0.692 161 I N 0.790 121.437 120.570 0.129 0.000 2.322 161 I HA 0.107 4.275 4.170 -0.004 0.000 0.292 161 I C 1.137 177.307 176.117 0.089 0.000 1.060 161 I CA -0.213 61.142 61.300 0.092 0.000 1.309 161 I CB 0.193 38.221 38.000 0.047 0.000 1.415 161 I HN 0.044 nan 8.210 nan 0.000 0.492 162 T N 7.271 121.877 114.554 0.086 0.000 2.928 162 T HA 0.032 4.380 4.350 -0.004 0.000 0.305 162 T C 0.953 175.704 174.700 0.085 0.000 1.035 162 T CA 0.079 62.227 62.100 0.081 0.000 1.145 162 T CB 0.003 68.899 68.868 0.047 0.000 0.963 162 T HN 0.578 nan 8.240 nan 0.000 0.545 163 N N 0.907 119.665 118.700 0.096 0.000 2.741 163 N HA -0.164 4.574 4.740 -0.004 0.000 0.251 163 N C 1.310 176.841 175.510 0.034 0.000 1.112 163 N CA 1.019 54.115 53.050 0.076 0.000 0.750 163 N CB -1.429 37.109 38.487 0.086 0.000 1.119 163 N HN 0.881 nan 8.380 nan 0.000 0.561 164 G N -0.195 108.623 108.800 0.030 0.000 2.448 164 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.219 164 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.219 164 G C 1.454 176.351 174.900 -0.005 0.000 1.127 164 G CA 0.953 46.068 45.100 0.024 0.000 0.766 164 G HN 0.374 nan 8.290 nan 0.000 0.552 165 I N -0.048 120.489 120.570 -0.056 0.000 2.385 165 I HA 0.072 4.240 4.170 -0.004 0.000 0.244 165 I C 2.287 178.362 176.117 -0.071 0.000 1.089 165 I CA 0.607 61.845 61.300 -0.103 0.000 1.410 165 I CB -1.400 36.491 38.000 -0.182 0.000 1.117 165 I HN 0.099 nan 8.210 nan 0.000 0.429 166 H N 1.654 120.660 119.070 -0.107 0.000 2.421 166 H HA 0.130 4.684 4.556 -0.003 0.000 0.298 166 H C 1.047 176.262 175.328 -0.187 0.000 1.087 166 H CA 0.493 56.426 56.048 -0.193 0.000 1.330 166 H CB -0.336 29.221 29.762 -0.343 0.000 1.388 166 H HN 0.220 nan 8.280 nan 0.000 0.526 167 A N 1.547 124.366 122.820 -0.002 0.000 2.548 167 A HA -0.027 4.291 4.320 -0.004 0.000 0.247 167 A C 0.747 178.335 177.584 0.007 0.000 1.067 167 A CA 0.258 52.279 52.037 -0.026 0.000 0.757 167 A CB 0.134 19.143 19.000 0.016 0.000 0.996 167 A HN 0.350 nan 8.150 nan 0.000 0.504 168 D N 1.528 121.907 120.400 -0.035 0.000 2.392 168 D HA 0.153 4.791 4.640 -0.004 0.000 0.206 168 D C -0.054 176.230 176.300 -0.026 0.000 1.046 168 D CA 0.734 54.731 54.000 -0.005 0.000 0.865 168 D CB 0.327 41.110 40.800 -0.028 0.000 0.969 168 D HN 0.481 nan 8.370 nan 0.000 0.509 169 L N 1.377 122.548 121.223 -0.085 0.000 2.381 169 L HA 0.443 4.781 4.340 -0.004 0.000 0.274 169 L C -1.124 175.652 176.870 -0.156 0.000 0.988 169 L CA -0.771 53.952 54.840 -0.194 0.000 0.824 169 L CB 2.350 44.198 42.059 -0.353 0.000 1.263 169 L HN -0.299 nan 8.230 nan 0.000 0.410 170 I N 3.535 123.997 120.570 -0.180 0.000 2.418 170 I HA 0.277 4.445 4.170 -0.004 0.000 0.287 170 I C -0.052 175.937 176.117 -0.214 0.000 1.008 170 I CA -0.488 60.721 61.300 -0.151 0.000 1.104 170 I CB 1.968 39.910 38.000 -0.097 0.000 1.264 170 I HN 0.118 nan 8.210 nan 0.000 0.438 171 V N 7.232 127.018 119.914 -0.214 0.000 2.415 171 V HA 0.204 4.321 4.120 -0.004 0.000 0.267 171 V C 0.120 176.076 176.094 -0.231 0.000 1.042 171 V CA -0.351 61.798 62.300 -0.252 0.000 1.000 171 V CB 0.752 32.378 31.823 -0.329 0.000 1.015 171 V HN 0.428 nan 8.190 nan 0.000 0.478 172 V N 5.002 124.773 119.914 -0.238 0.000 2.370 172 V HA 0.620 4.738 4.120 -0.004 0.000 0.283 172 V C 0.587 176.547 176.094 -0.222 0.000 1.023 172 V CA -0.682 61.473 62.300 -0.241 0.000 0.857 172 V CB 1.605 33.204 31.823 -0.374 0.000 0.985 172 V HN 0.915 nan 8.190 nan 0.000 0.443 173 A N 4.933 127.654 122.820 -0.166 0.000 2.354 173 A HA 0.640 4.957 4.320 -0.004 0.000 0.281 173 A C 0.182 177.684 177.584 -0.137 0.000 1.174 173 A CA -0.178 51.786 52.037 -0.122 0.000 0.828 173 A CB -0.191 18.771 19.000 -0.063 0.000 1.099 173 A HN 1.283 nan 8.150 nan 0.000 0.516 174 C N 1.025 120.238 119.300 -0.144 0.000 3.241 174 C HA 0.719 5.177 4.460 -0.004 0.000 0.312 174 C C -0.643 174.278 174.990 -0.114 0.000 1.350 174 C CA -1.346 57.581 59.018 -0.151 0.000 1.415 174 C CB 1.579 29.178 27.740 -0.235 0.000 1.770 174 C HN 0.712 nan 8.230 nan 0.000 0.466 175 K N 2.054 122.400 120.400 -0.090 0.000 2.263 175 K HA 0.293 4.611 4.320 -0.004 0.000 0.282 175 K C 1.108 177.673 176.600 -0.058 0.000 1.089 175 K CA 0.277 56.524 56.287 -0.067 0.000 0.907 175 K CB 1.339 33.809 32.500 -0.050 0.000 1.148 175 K HN 0.999 nan 8.250 nan 0.000 0.470 176 T N -1.970 112.550 114.554 -0.056 0.000 3.067 176 T HA -0.037 4.310 4.350 -0.004 0.000 0.261 176 T C 0.413 175.124 174.700 0.018 0.000 1.110 176 T CA 0.338 62.434 62.100 -0.006 0.000 1.113 176 T CB 0.144 69.015 68.868 0.004 0.000 0.917 176 T HN 0.305 nan 8.240 nan 0.000 0.499 177 D N 1.405 121.798 120.400 -0.012 0.000 2.330 177 D HA 0.340 4.978 4.640 -0.004 0.000 0.249 177 D C -2.522 173.757 176.300 -0.035 0.000 1.306 177 D CA -2.392 51.599 54.000 -0.015 0.000 0.956 177 D CB 1.881 42.670 40.800 -0.018 0.000 1.261 177 D HN -0.081 nan 8.370 nan 0.000 0.544 178 P HA -0.004 nan 4.420 nan 0.000 0.234 178 P C 0.507 177.783 177.300 -0.040 0.000 1.167 178 P CA 0.626 63.705 63.100 -0.034 0.000 0.763 178 P CB 0.365 32.053 31.700 -0.020 0.000 0.835 179 Q N -1.218 118.559 119.800 -0.037 0.000 2.201 179 Q HA 0.342 4.679 4.340 -0.004 0.000 0.236 179 Q C 1.479 177.447 176.000 -0.055 0.000 0.857 179 Q CA -0.259 55.520 55.803 -0.040 0.000 1.025 179 Q CB -0.017 28.705 28.738 -0.027 0.000 1.124 179 Q HN 0.137 nan 8.270 nan 0.000 0.473 180 A N 1.558 124.333 122.820 -0.075 0.000 1.933 180 A HA -0.153 4.165 4.320 -0.004 0.000 0.218 180 A C 0.732 178.247 177.584 -0.115 0.000 1.175 180 A CA 0.626 52.604 52.037 -0.098 0.000 0.628 180 A CB -0.271 18.649 19.000 -0.134 0.000 0.814 180 A HN 0.400 nan 8.150 nan 0.000 0.444 181 K N -0.224 120.102 120.400 -0.123 0.000 5.269 181 K HA -0.131 4.187 4.320 -0.004 0.000 0.389 181 K C -2.523 173.997 176.600 -0.134 0.000 0.851 181 K CA 0.408 56.626 56.287 -0.116 0.000 1.052 181 K CB -0.926 31.530 32.500 -0.073 0.000 1.961 181 K HN 0.458 nan 8.250 nan 0.000 0.344 182 P HA 0.116 nan 4.420 nan 0.000 0.280 182 P C -2.071 175.001 177.300 -0.379 0.000 1.244 182 P CA -1.752 61.188 63.100 -0.267 0.000 0.784 182 P CB 0.923 32.442 31.700 -0.302 0.000 0.913 183 P HA -0.250 nan 4.420 nan 0.000 0.218 183 P C 1.526 178.649 177.300 -0.295 0.000 1.154 183 P CA 1.821 64.788 63.100 -0.221 0.000 0.872 183 P CB -0.603 31.009 31.700 -0.148 0.000 0.790 184 H N -1.095 117.753 119.070 -0.370 0.000 2.489 184 H HA 0.028 4.582 4.556 -0.004 0.000 0.293 184 H C 1.422 176.509 175.328 -0.402 0.000 1.066 184 H CA 0.673 56.365 56.048 -0.593 0.000 1.305 184 H CB -0.405 28.618 29.762 -1.231 0.000 1.386 184 H HN -0.009 nan 8.280 nan 0.000 0.551 185 R N 0.958 121.090 120.500 -0.613 0.000 2.316 185 R HA 0.033 4.371 4.340 -0.004 0.000 0.202 185 R C 1.898 178.102 176.300 -0.159 0.000 1.029 185 R CA 0.716 56.629 56.100 -0.312 0.000 1.018 185 R CB -0.506 29.620 30.300 -0.291 0.000 0.888 185 R HN 0.570 nan 8.270 nan 0.000 0.471 186 G N -0.221 108.483 108.800 -0.160 0.000 3.337 186 G HA2 0.189 4.147 3.960 -0.004 0.000 0.246 186 G HA3 0.189 4.147 3.960 -0.004 0.000 0.246 186 G C 0.374 175.229 174.900 -0.075 0.000 1.131 186 G CA -0.349 44.694 45.100 -0.095 0.000 0.773 186 G HN 0.088 nan 8.290 nan 0.000 0.544 187 I N 1.590 122.114 120.570 -0.077 0.000 2.365 187 I HA 0.328 4.496 4.170 -0.004 0.000 0.291 187 I C -0.091 175.996 176.117 -0.050 0.000 1.004 187 I CA -0.089 61.181 61.300 -0.050 0.000 1.311 187 I CB 1.713 39.718 38.000 0.008 0.000 1.401 187 I HN -0.088 nan 8.210 nan 0.000 0.491 188 S N 6.245 121.906 115.700 -0.065 0.000 2.634 188 S HA 0.665 5.133 4.470 -0.004 0.000 0.296 188 S C -0.560 173.998 174.600 -0.072 0.000 1.104 188 S CA -0.771 57.395 58.200 -0.057 0.000 0.920 188 S CB 1.968 65.108 63.200 -0.100 0.000 1.111 188 S HN 0.337 nan 8.310 nan 0.000 0.493 189 L N 2.169 123.379 121.223 -0.021 0.000 2.296 189 L HA 0.619 4.957 4.340 -0.004 0.000 0.286 189 L C -1.262 175.542 176.870 -0.111 0.000 1.023 189 L CA -0.747 54.057 54.840 -0.061 0.000 0.812 189 L CB 1.199 43.267 42.059 0.016 0.000 1.223 189 L HN 0.353 nan 8.230 nan 0.000 0.421 190 L N 4.161 125.272 121.223 -0.187 0.000 2.406 190 L HA 0.479 4.817 4.340 -0.004 0.000 0.272 190 L C -0.536 176.213 176.870 -0.201 0.000 0.980 190 L CA -0.354 54.360 54.840 -0.210 0.000 0.831 190 L CB 2.092 43.949 42.059 -0.337 0.000 1.253 190 L HN 0.214 nan 8.230 nan 0.000 0.406 191 V N 5.954 125.782 119.914 -0.144 0.000 2.427 191 V HA 0.314 4.432 4.120 -0.004 0.000 0.268 191 V C -0.044 175.937 176.094 -0.188 0.000 1.046 191 V CA -0.406 61.757 62.300 -0.229 0.000 0.970 191 V CB 1.153 32.743 31.823 -0.389 0.000 1.001 191 V HN 0.503 nan 8.190 nan 0.000 0.476 192 V N 5.494 125.264 119.914 -0.240 0.000 2.370 192 V HA 0.360 4.477 4.120 -0.004 0.000 0.283 192 V C 0.208 176.196 176.094 -0.177 0.000 1.023 192 V CA -0.684 61.482 62.300 -0.224 0.000 0.857 192 V CB 1.490 33.092 31.823 -0.369 0.000 0.985 192 V HN 0.899 nan 8.190 nan 0.000 0.443 193 E N 3.072 123.248 120.200 -0.039 0.000 2.283 193 E HA 0.407 4.755 4.350 -0.004 0.000 0.271 193 E C 0.123 176.823 176.600 0.168 0.000 1.031 193 E CA -0.825 55.605 56.400 0.049 0.000 0.868 193 E CB 1.431 31.207 29.700 0.127 0.000 1.094 193 E HN 0.534 nan 8.360 nan 0.000 0.401 194 R N 1.839 122.450 120.500 0.185 0.000 2.638 194 R HA -0.144 4.194 4.340 -0.004 0.000 0.268 194 R C -0.561 175.864 176.300 0.207 0.000 1.006 194 R CA 0.649 56.891 56.100 0.235 0.000 1.088 194 R CB 0.112 30.489 30.300 0.128 0.000 0.950 194 R HN 0.583 nan 8.270 nan 0.000 0.419 195 D N 1.173 121.692 120.400 0.199 0.000 2.981 195 D HA -0.138 4.500 4.640 -0.004 0.000 0.223 195 D C -0.808 175.603 176.300 0.185 0.000 1.151 195 D CA 1.388 55.472 54.000 0.141 0.000 0.827 195 D CB -1.366 39.490 40.800 0.094 0.000 1.101 195 D HN 0.608 nan 8.370 nan 0.000 0.426 196 T N 1.786 116.517 114.554 0.294 0.000 2.870 196 T HA 0.312 4.660 4.350 -0.004 0.000 0.300 196 T C -2.110 172.733 174.700 0.238 0.000 0.989 196 T CA -0.710 61.551 62.100 0.268 0.000 1.139 196 T CB 1.175 70.217 68.868 0.290 0.000 0.920 196 T HN -0.076 nan 8.240 nan 0.000 0.537 197 P HA 0.247 nan 4.420 nan 0.000 0.267 197 P C 0.983 178.370 177.300 0.146 0.000 1.205 197 P CA 0.465 63.632 63.100 0.111 0.000 0.765 197 P CB 0.350 32.085 31.700 0.058 0.000 0.828 198 G N 2.032 110.906 108.800 0.122 0.000 2.179 198 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.260 198 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.260 198 G C -0.214 174.818 174.900 0.220 0.000 0.977 198 G CA -0.299 44.884 45.100 0.139 0.000 0.641 198 G HN 0.552 nan 8.290 nan 0.000 0.533 199 F N 3.478 123.462 119.950 0.056 0.000 2.361 199 F HA 0.690 5.215 4.527 -0.003 0.000 0.364 199 F C 0.477 176.243 175.800 -0.056 0.000 1.120 199 F CA -0.501 57.493 58.000 -0.011 0.000 1.102 199 F CB 1.156 40.208 39.000 0.087 0.000 1.183 199 F HN 0.368 nan 8.300 nan 0.000 0.476 200 T N 3.738 118.081 114.554 -0.351 0.000 2.907 200 T HA 0.762 5.110 4.350 -0.004 0.000 0.290 200 T C -0.670 173.835 174.700 -0.325 0.000 1.066 200 T CA -1.159 60.699 62.100 -0.403 0.000 1.012 200 T CB 2.060 70.826 68.868 -0.171 0.000 1.184 200 T HN 0.687 nan 8.240 nan 0.000 0.522 201 R N -0.378 119.992 120.500 -0.216 0.000 2.750 201 R HA 0.694 5.032 4.340 -0.004 0.000 0.281 201 R C 0.506 176.869 176.300 0.105 0.000 0.972 201 R CA -1.024 55.032 56.100 -0.073 0.000 0.912 201 R CB 2.004 32.190 30.300 -0.189 0.000 1.187 201 R HN 0.948 nan 8.270 nan 0.000 0.464 202 G N 1.003 109.944 108.800 0.235 0.000 2.616 202 G HA2 0.172 4.130 3.960 -0.004 0.000 0.268 202 G HA3 0.172 4.130 3.960 -0.004 0.000 0.268 202 G C -0.286 174.647 174.900 0.055 0.000 1.213 202 G CA -0.642 44.597 45.100 0.233 0.000 0.926 202 G HN 0.374 nan 8.290 nan 0.000 0.523 203 R N -0.207 120.313 120.500 0.034 0.000 2.694 203 R HA 0.079 4.417 4.340 -0.004 0.000 0.268 203 R C 0.601 176.903 176.300 0.003 0.000 1.061 203 R CA -0.294 55.807 56.100 0.001 0.000 1.133 203 R CB 0.556 30.854 30.300 -0.004 0.000 1.020 203 R HN 0.607 nan 8.270 nan 0.000 0.475 204 K N 2.852 123.245 120.400 -0.013 0.000 2.504 204 K HA -0.068 4.250 4.320 -0.004 0.000 0.278 204 K C -0.427 176.184 176.600 0.018 0.000 1.025 204 K CA 0.170 56.453 56.287 -0.005 0.000 1.093 204 K CB 0.231 32.717 32.500 -0.024 0.000 0.873 204 K HN 0.387 nan 8.250 nan 0.000 0.483 205 L N 4.389 125.638 121.223 0.044 0.000 2.416 205 L HA 0.069 4.407 4.340 -0.004 0.000 0.272 205 L C 0.540 177.454 176.870 0.074 0.000 1.161 205 L CA 0.118 55.001 54.840 0.071 0.000 0.845 205 L CB 0.637 42.766 42.059 0.117 0.000 1.119 205 L HN 0.690 nan 8.230 nan 0.000 0.464 206 E N 4.243 124.482 120.200 0.065 0.000 2.152 206 E HA 0.228 4.576 4.350 -0.004 0.000 0.285 206 E C -0.803 175.862 176.600 0.108 0.000 1.043 206 E CA -0.257 56.178 56.400 0.058 0.000 0.839 206 E CB 0.987 30.704 29.700 0.028 0.000 1.069 206 E HN 0.425 nan 8.360 nan 0.000 0.399 207 K N 1.418 121.913 120.400 0.160 0.000 2.295 207 K HA 0.281 4.599 4.320 -0.004 0.000 0.239 207 K C 0.870 177.606 176.600 0.228 0.000 0.991 207 K CA -0.813 55.582 56.287 0.180 0.000 0.845 207 K CB 1.661 34.267 32.500 0.176 0.000 1.197 207 K HN 0.098 nan 8.250 nan 0.000 0.441 208 V N 0.595 120.588 119.914 0.131 0.000 2.392 208 V HA -0.153 3.965 4.120 -0.004 0.000 0.249 208 V C 1.008 177.091 176.094 -0.018 0.000 1.059 208 V CA 2.236 64.592 62.300 0.093 0.000 1.051 208 V CB -0.427 31.417 31.823 0.036 0.000 0.658 208 V HN 0.979 nan 8.190 nan 0.000 0.455 209 G N -2.837 105.908 108.800 -0.093 0.000 2.846 209 G HA2 0.495 4.453 3.960 -0.004 0.000 0.299 209 G HA3 0.495 4.453 3.960 -0.004 0.000 0.299 209 G C -0.847 173.980 174.900 -0.122 0.000 1.242 209 G CA -0.535 44.366 45.100 -0.331 0.000 0.800 209 G HN -0.023 nan 8.290 nan 0.000 0.538 210 L N 0.112 121.301 121.223 -0.057 0.000 3.739 210 L HA -0.198 4.140 4.340 -0.004 0.000 0.442 210 L C 1.326 178.282 176.870 0.143 0.000 1.241 210 L CA 0.747 55.639 54.840 0.085 0.000 0.819 210 L CB -2.077 40.066 42.059 0.140 0.000 1.679 210 L HN 0.835 nan 8.230 nan 0.000 0.889 211 H N -1.299 117.809 119.070 0.064 0.000 2.456 211 H HA -0.002 4.552 4.556 -0.004 0.000 0.296 211 H C 1.846 177.178 175.328 0.007 0.000 1.079 211 H CA 0.825 56.892 56.048 0.032 0.000 1.322 211 H CB 0.324 30.099 29.762 0.021 0.000 1.388 211 H HN 0.665 nan 8.280 nan 0.000 0.538 212 A N 0.197 123.077 122.820 0.101 0.000 2.275 212 A HA 0.020 4.338 4.320 -0.004 0.000 0.212 212 A C 0.833 178.452 177.584 0.058 0.000 1.201 212 A CA -0.048 52.010 52.037 0.034 0.000 0.843 212 A CB 0.378 19.339 19.000 -0.064 0.000 0.873 212 A HN 0.132 nan 8.150 nan 0.000 0.492 213 Q N 2.054 121.914 119.800 0.100 0.000 2.296 213 Q HA 0.138 4.476 4.340 -0.004 0.000 0.257 213 Q C -1.116 174.932 176.000 0.080 0.000 0.942 213 Q CA -0.385 55.485 55.803 0.113 0.000 0.939 213 Q CB 1.031 29.854 28.738 0.142 0.000 1.198 213 Q HN 0.593 nan 8.270 nan 0.000 0.429 214 D N 2.680 123.105 120.400 0.041 0.000 2.551 214 D HA 0.050 4.688 4.640 -0.004 0.000 0.223 214 D C -0.697 175.616 176.300 0.022 0.000 1.144 214 D CA -0.277 53.714 54.000 -0.014 0.000 1.025 214 D CB -0.127 40.589 40.800 -0.140 0.000 1.085 214 D HN 0.127 nan 8.370 nan 0.000 0.506 215 T N 0.725 115.317 114.554 0.063 0.000 2.832 215 T HA 0.577 4.925 4.350 -0.004 0.000 0.296 215 T C 0.117 174.854 174.700 0.062 0.000 0.968 215 T CA -0.474 61.680 62.100 0.091 0.000 1.107 215 T CB 1.524 70.484 68.868 0.153 0.000 0.916 215 T HN 0.573 nan 8.240 nan 0.000 0.517 216 A N 2.844 125.688 122.820 0.040 0.000 2.594 216 A HA 0.662 4.979 4.320 -0.004 0.000 0.291 216 A C -0.782 176.762 177.584 -0.067 0.000 1.105 216 A CA -1.012 51.022 52.037 -0.006 0.000 0.694 216 A CB 1.280 20.268 19.000 -0.021 0.000 1.291 216 A HN 0.746 nan 8.150 nan 0.000 0.410 217 E N 0.170 120.285 120.200 -0.141 0.000 2.319 217 E HA 0.570 4.918 4.350 -0.004 0.000 0.268 217 E C -1.079 175.245 176.600 -0.461 0.000 1.050 217 E CA -0.335 55.856 56.400 -0.349 0.000 0.878 217 E CB 1.257 30.675 29.700 -0.471 0.000 1.066 217 E HN 0.481 nan 8.360 nan 0.000 0.406 218 L N 2.434 123.300 121.223 -0.595 0.000 2.362 218 L HA 0.527 4.865 4.340 -0.004 0.000 0.271 218 L C -0.935 175.388 176.870 -0.912 0.000 1.002 218 L CA -0.818 53.706 54.840 -0.527 0.000 0.818 218 L CB 0.880 42.836 42.059 -0.171 0.000 1.298 218 L HN 0.442 nan 8.230 nan 0.000 0.420 219 F N 1.797 121.481 119.950 -0.443 0.000 2.507 219 F HA 0.549 5.074 4.527 -0.003 0.000 0.325 219 F C -0.585 174.908 175.800 -0.512 0.000 1.116 219 F CA -0.477 57.310 58.000 -0.355 0.000 0.930 219 F CB 1.625 40.516 39.000 -0.181 0.000 1.146 219 F HN 0.106 nan 8.300 nan 0.000 0.447 220 F N 1.713 121.822 119.950 0.265 0.000 2.445 220 F HA 0.491 5.016 4.527 -0.003 0.000 0.348 220 F C -0.466 175.421 175.800 0.145 0.000 1.125 220 F CA -0.787 57.330 58.000 0.194 0.000 0.983 220 F CB 1.621 40.680 39.000 0.099 0.000 1.198 220 F HN 0.347 nan 8.300 nan 0.000 0.436 221 Q N 3.138 123.090 119.800 0.254 0.000 2.401 221 Q HA 0.241 4.579 4.340 -0.004 0.000 0.260 221 Q C -0.973 175.107 176.000 0.133 0.000 1.034 221 Q CA -0.787 55.111 55.803 0.158 0.000 0.737 221 Q CB 1.520 30.314 28.738 0.094 0.000 1.227 221 Q HN 0.552 nan 8.270 nan 0.000 0.488 222 D N 1.233 121.705 120.400 0.120 0.000 2.692 222 D HA -0.202 4.436 4.640 -0.004 0.000 0.233 222 D C -0.436 175.928 176.300 0.107 0.000 1.172 222 D CA 1.076 55.130 54.000 0.091 0.000 0.636 222 D CB -0.718 40.113 40.800 0.052 0.000 1.028 222 D HN 0.687 nan 8.370 nan 0.000 0.419 223 A N 0.572 123.495 122.820 0.170 0.000 2.492 223 A HA 0.219 4.537 4.320 -0.004 0.000 0.254 223 A C 0.668 178.331 177.584 0.132 0.000 1.091 223 A CA 0.148 52.303 52.037 0.197 0.000 0.768 223 A CB 0.502 19.711 19.000 0.348 0.000 1.028 223 A HN 0.070 nan 8.150 nan 0.000 0.498 224 K N 2.039 122.499 120.400 0.100 0.000 2.250 224 K HA 0.444 4.762 4.320 -0.004 0.000 0.280 224 K C -0.943 175.771 176.600 0.190 0.000 1.098 224 K CA 0.162 56.490 56.287 0.068 0.000 0.916 224 K CB 0.948 33.376 32.500 -0.121 0.000 1.209 224 K HN 0.375 nan 8.250 nan 0.000 0.461 225 V N 6.321 126.379 119.914 0.241 0.000 2.384 225 V HA 0.338 4.456 4.120 -0.004 0.000 0.287 225 V C -2.215 173.989 176.094 0.184 0.000 1.020 225 V CA -2.584 59.833 62.300 0.194 0.000 0.850 225 V CB 1.522 33.397 31.823 0.086 0.000 0.987 225 V HN 0.580 nan 8.190 nan 0.000 0.436 226 P HA 0.049 nan 4.420 nan 0.000 0.264 226 P C 0.629 177.664 177.300 -0.443 0.000 1.183 226 P CA 0.199 62.945 63.100 -0.590 0.000 0.763 226 P CB 0.785 31.860 31.700 -1.041 0.000 0.807 227 A N 3.925 126.489 122.820 -0.427 0.000 2.070 227 A HA -0.201 4.117 4.320 -0.004 0.000 0.220 227 A C 1.433 179.033 177.584 0.027 0.000 1.159 227 A CA 1.347 53.316 52.037 -0.114 0.000 0.656 227 A CB -1.522 17.312 19.000 -0.276 0.000 0.800 227 A HN 0.713 nan 8.150 nan 0.000 0.453 228 Y N -1.403 118.923 120.300 0.044 0.000 2.632 228 Y HA 0.142 4.690 4.550 -0.003 0.000 0.301 228 Y C 1.161 177.138 175.900 0.129 0.000 1.172 228 Y CA 0.326 58.459 58.100 0.055 0.000 1.328 228 Y CB -0.938 37.514 38.460 -0.014 0.000 1.016 228 Y HN 0.167 nan 8.280 nan 0.000 0.529 229 N N 0.713 119.521 118.700 0.180 0.000 2.398 229 N HA 0.035 4.773 4.740 -0.004 0.000 0.188 229 N C -0.018 175.618 175.510 0.210 0.000 1.122 229 N CA -0.033 53.200 53.050 0.306 0.000 0.866 229 N CB -0.113 38.489 38.487 0.192 0.000 0.970 229 N HN 0.348 nan 8.380 nan 0.000 0.462 230 L N 1.270 122.600 121.223 0.178 0.000 2.540 230 L HA 0.102 4.440 4.340 -0.004 0.000 0.276 230 L C -0.380 176.584 176.870 0.156 0.000 1.212 230 L CA 0.010 54.919 54.840 0.115 0.000 0.893 230 L CB 0.248 42.411 42.059 0.172 0.000 1.138 230 L HN -0.031 nan 8.230 nan 0.000 0.491 231 L N 7.022 128.314 121.223 0.116 0.000 2.276 231 L HA 0.766 5.104 4.340 -0.004 0.000 0.286 231 L C 0.482 177.418 176.870 0.109 0.000 1.024 231 L CA 1.055 55.978 54.840 0.137 0.000 0.826 231 L CB 0.350 42.480 42.059 0.119 0.000 1.211 231 L HN 0.972 nan 8.230 nan 0.000 0.422 232 G N 4.434 113.296 108.800 0.102 0.000 2.525 232 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.248 232 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.248 232 G C -0.354 174.680 174.900 0.222 0.000 1.238 232 G CA -0.013 45.158 45.100 0.119 0.000 0.926 232 G HN 0.671 nan 8.290 nan 0.000 0.574 233 E N 0.945 121.337 120.200 0.320 0.000 2.214 233 E HA 0.446 4.794 4.350 -0.004 0.000 0.274 233 E C -0.007 176.690 176.600 0.162 0.000 0.977 233 E CA -0.600 55.923 56.400 0.207 0.000 0.827 233 E CB 1.361 31.165 29.700 0.173 0.000 1.130 233 E HN 0.494 nan 8.360 nan 0.000 0.394 234 E N 0.471 120.742 120.200 0.118 0.000 2.465 234 E HA 0.015 4.363 4.350 -0.004 0.000 0.260 234 E C 0.684 177.314 176.600 0.050 0.000 0.980 234 E CA 0.861 57.308 56.400 0.079 0.000 0.927 234 E CB 0.396 30.153 29.700 0.095 0.000 0.934 234 E HN 0.859 nan 8.360 nan 0.000 0.459 235 G N 3.554 112.363 108.800 0.014 0.000 2.179 235 G HA2 -0.333 3.624 3.960 -0.004 0.000 0.260 235 G HA3 -0.333 3.624 3.960 -0.004 0.000 0.260 235 G C 0.670 175.568 174.900 -0.004 0.000 0.977 235 G CA 0.494 45.592 45.100 -0.005 0.000 0.641 235 G HN 0.553 nan 8.290 nan 0.000 0.533 236 K N 0.142 120.510 120.400 -0.054 0.000 2.387 236 K HA 0.302 4.620 4.320 -0.004 0.000 0.203 236 K C 2.369 178.618 176.600 -0.585 0.000 1.030 236 K CA 0.350 56.535 56.287 -0.170 0.000 1.099 236 K CB 0.446 32.794 32.500 -0.253 0.000 0.863 236 K HN 0.263 nan 8.250 nan 0.000 0.529 237 G N 1.257 109.894 108.800 -0.272 0.000 2.440 237 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.218 237 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.218 237 G C 1.202 176.034 174.900 -0.114 0.000 1.154 237 G CA 0.574 45.606 45.100 -0.113 0.000 0.767 237 G HN 0.251 nan 8.290 nan 0.000 0.552 238 F N 0.585 120.345 119.950 -0.316 0.000 2.126 238 F HA -0.064 4.461 4.527 -0.004 0.000 0.299 238 F C 2.506 178.109 175.800 -0.328 0.000 1.096 238 F CA 1.193 58.996 58.000 -0.328 0.000 1.255 238 F CB -0.158 38.589 39.000 -0.420 0.000 0.997 238 F HN 0.203 nan 8.300 nan 0.000 0.479 239 Y N -1.271 118.973 120.300 -0.094 0.000 2.181 239 Y HA -0.255 4.293 4.550 -0.003 0.000 0.288 239 Y C 2.324 178.130 175.900 -0.156 0.000 1.146 239 Y CA 1.532 59.528 58.100 -0.172 0.000 1.164 239 Y CB -1.539 36.787 38.460 -0.223 0.000 0.982 239 Y HN 0.062 nan 8.280 nan 0.000 0.515 240 Y N -0.412 119.877 120.300 -0.018 0.000 2.181 240 Y HA -0.204 4.344 4.550 -0.004 0.000 0.288 240 Y C 2.382 178.301 175.900 0.032 0.000 1.146 240 Y CA 0.666 58.676 58.100 -0.151 0.000 1.164 240 Y CB -1.337 36.857 38.460 -0.443 0.000 0.982 240 Y HN 0.089 nan 8.280 nan 0.000 0.515 241 L N -1.272 120.044 121.223 0.154 0.000 2.017 241 L HA -0.248 4.090 4.340 -0.004 0.000 0.208 241 L C 2.425 179.258 176.870 -0.062 0.000 1.073 241 L CA 1.100 55.991 54.840 0.085 0.000 0.745 241 L CB -0.556 41.446 42.059 -0.095 0.000 0.894 241 L HN 0.196 nan 8.230 nan 0.000 0.432 242 M N -0.501 118.969 119.600 -0.217 0.000 2.159 242 M HA -0.219 4.259 4.480 -0.004 0.000 0.263 242 M C 2.167 178.434 176.300 -0.054 0.000 1.063 242 M CA 1.555 56.741 55.300 -0.190 0.000 1.110 242 M CB -1.010 31.448 32.600 -0.236 0.000 1.374 242 M HN 0.301 nan 8.290 nan 0.000 0.411 243 E N 0.433 120.639 120.200 0.009 0.000 2.051 243 E HA -0.189 4.159 4.350 -0.004 0.000 0.192 243 E C 1.744 178.336 176.600 -0.013 0.000 0.991 243 E CA 1.177 57.599 56.400 0.036 0.000 0.799 243 E CB 0.252 30.030 29.700 0.130 0.000 0.748 243 E HN 0.165 nan 8.360 nan 0.000 0.449 244 K N 0.209 120.587 120.400 -0.036 0.000 2.366 244 K HA 0.006 4.324 4.320 -0.004 0.000 0.198 244 K C 2.014 178.582 176.600 -0.053 0.000 1.044 244 K CA 0.303 56.511 56.287 -0.131 0.000 0.973 244 K CB -0.023 32.234 32.500 -0.405 0.000 0.767 244 K HN 0.282 nan 8.250 nan 0.000 0.475 245 L N 1.217 122.431 121.223 -0.014 0.000 2.362 245 L HA -0.174 4.164 4.340 -0.004 0.000 0.219 245 L C 2.172 179.023 176.870 -0.031 0.000 1.134 245 L CA 0.734 55.572 54.840 -0.003 0.000 0.807 245 L CB -0.115 41.938 42.059 -0.010 0.000 0.927 245 L HN 0.095 nan 8.230 nan 0.000 0.447 246 Q N -0.448 119.316 119.800 -0.060 0.000 2.046 246 Q HA -0.277 4.061 4.340 -0.004 0.000 0.200 246 Q C 2.030 177.904 176.000 -0.210 0.000 0.975 246 Q CA 1.549 57.289 55.803 -0.105 0.000 0.836 246 Q CB -0.425 28.260 28.738 -0.088 0.000 0.896 246 Q HN 0.556 nan 8.270 nan 0.000 0.428 247 Q N 0.667 120.335 119.800 -0.221 0.000 2.119 247 Q HA -0.172 4.166 4.340 -0.004 0.000 0.201 247 Q C 1.995 177.929 176.000 -0.110 0.000 0.972 247 Q CA 1.373 57.005 55.803 -0.284 0.000 0.847 247 Q CB 0.061 28.691 28.738 -0.179 0.000 0.903 247 Q HN 0.476 nan 8.270 nan 0.000 0.433 248 E N 0.178 120.353 120.200 -0.042 0.000 2.058 248 E HA -0.250 4.098 4.350 -0.004 0.000 0.194 248 E C 2.019 178.636 176.600 0.028 0.000 0.997 248 E CA 1.260 57.673 56.400 0.021 0.000 0.801 248 E CB 0.064 29.794 29.700 0.049 0.000 0.746 248 E HN 0.310 nan 8.360 nan 0.000 0.450 249 R N -0.103 120.404 120.500 0.011 0.000 2.092 249 R HA -0.127 4.211 4.340 -0.004 0.000 0.231 249 R C 2.474 178.789 176.300 0.025 0.000 1.119 249 R CA 0.986 57.109 56.100 0.038 0.000 0.970 249 R CB -0.303 30.020 30.300 0.037 0.000 0.864 249 R HN 0.216 nan 8.270 nan 0.000 0.440 250 L N 0.507 121.702 121.223 -0.046 0.000 2.046 250 L HA -0.126 4.212 4.340 -0.004 0.000 0.208 250 L C 1.971 178.868 176.870 0.044 0.000 1.077 250 L CA 1.552 56.362 54.840 -0.051 0.000 0.747 250 L CB -0.306 41.620 42.059 -0.221 0.000 0.896 250 L HN -0.082 nan 8.230 nan 0.000 0.432 251 V N -1.243 118.714 119.914 0.071 0.000 2.343 251 V HA -0.283 3.835 4.120 -0.004 0.000 0.247 251 V C 2.510 178.666 176.094 0.103 0.000 1.051 251 V CA 1.655 64.019 62.300 0.107 0.000 1.036 251 V CB -0.477 31.412 31.823 0.111 0.000 0.654 251 V HN 0.335 nan 8.190 nan 0.000 0.451 252 V N 0.206 120.187 119.914 0.111 0.000 2.295 252 V HA -0.260 3.858 4.120 -0.004 0.000 0.246 252 V C 2.706 178.881 176.094 0.136 0.000 1.049 252 V CA 2.017 64.412 62.300 0.159 0.000 1.024 252 V CB -1.130 30.823 31.823 0.216 0.000 0.648 252 V HN 0.565 nan 8.190 nan 0.000 0.447 253 A N -0.047 122.840 122.820 0.112 0.000 1.883 253 A HA -0.213 4.105 4.320 -0.004 0.000 0.217 253 A C 2.182 179.827 177.584 0.101 0.000 1.186 253 A CA 2.116 54.216 52.037 0.105 0.000 0.624 253 A CB -0.595 18.466 19.000 0.102 0.000 0.822 253 A HN 0.510 nan 8.150 nan 0.000 0.444 254 I N -0.313 120.313 120.570 0.094 0.000 2.163 254 I HA -0.305 3.862 4.170 -0.004 0.000 0.243 254 I C 2.972 179.145 176.117 0.094 0.000 1.085 254 I CA 1.168 62.522 61.300 0.090 0.000 1.347 254 I CB -0.323 37.722 38.000 0.074 0.000 1.044 254 I HN 0.369 nan 8.210 nan 0.000 0.408 255 A N 0.550 123.430 122.820 0.101 0.000 1.898 255 A HA -0.124 4.193 4.320 -0.004 0.000 0.216 255 A C 2.521 180.163 177.584 0.096 0.000 1.181 255 A CA 1.766 53.866 52.037 0.105 0.000 0.620 255 A CB -0.806 18.269 19.000 0.125 0.000 0.819 255 A HN 0.432 nan 8.150 nan 0.000 0.442 256 A N -0.920 121.956 122.820 0.094 0.000 1.898 256 A HA -0.155 4.163 4.320 -0.004 0.000 0.216 256 A C 2.143 179.762 177.584 0.058 0.000 1.181 256 A CA 2.043 54.119 52.037 0.065 0.000 0.620 256 A CB -0.518 18.512 19.000 0.049 0.000 0.819 256 A HN 0.532 nan 8.150 nan 0.000 0.442 257 Q N -0.104 119.742 119.800 0.076 0.000 2.061 257 Q HA -0.145 4.193 4.340 -0.004 0.000 0.204 257 Q C 1.993 178.040 176.000 0.078 0.000 0.984 257 Q CA 2.758 58.610 55.803 0.082 0.000 0.846 257 Q CB -0.961 27.838 28.738 0.102 0.000 0.902 257 Q HN 0.562 nan 8.270 nan 0.000 0.421 258 T N 0.317 114.921 114.554 0.083 0.000 2.746 258 T HA -0.099 4.249 4.350 -0.004 0.000 0.267 258 T C 1.738 176.486 174.700 0.079 0.000 1.039 258 T CA 1.346 63.497 62.100 0.085 0.000 1.142 258 T CB -0.661 68.260 68.868 0.088 0.000 0.866 258 T HN 0.479 nan 8.240 nan 0.000 0.444 259 A N 1.628 124.490 122.820 0.070 0.000 1.908 259 A HA 0.069 4.387 4.320 -0.004 0.000 0.218 259 A C 2.669 180.295 177.584 0.071 0.000 1.181 259 A CA 1.985 54.059 52.037 0.062 0.000 0.627 259 A CB -1.207 17.822 19.000 0.048 0.000 0.818 259 A HN 0.514 nan 8.150 nan 0.000 0.445 260 A N -0.263 122.595 122.820 0.064 0.000 1.883 260 A HA -0.221 4.097 4.320 -0.004 0.000 0.217 260 A C 1.928 179.588 177.584 0.126 0.000 1.186 260 A CA 1.852 53.934 52.037 0.074 0.000 0.624 260 A CB -0.615 18.407 19.000 0.037 0.000 0.822 260 A HN 0.651 nan 8.150 nan 0.000 0.444 261 E N -0.538 119.729 120.200 0.112 0.000 2.051 261 E HA -0.125 4.223 4.350 -0.004 0.000 0.192 261 E C 2.017 178.730 176.600 0.187 0.000 0.991 261 E CA 1.310 57.796 56.400 0.144 0.000 0.799 261 E CB -0.293 29.469 29.700 0.104 0.000 0.748 261 E HN 0.386 nan 8.360 nan 0.000 0.449 262 V N 1.162 121.158 119.914 0.136 0.000 2.287 262 V HA -0.308 3.810 4.120 -0.004 0.000 0.248 262 V C 2.297 178.471 176.094 0.133 0.000 1.053 262 V CA 1.836 64.207 62.300 0.118 0.000 1.027 262 V CB -0.395 31.477 31.823 0.082 0.000 0.646 262 V HN 0.330 nan 8.190 nan 0.000 0.447 263 M N -1.407 118.278 119.600 0.141 0.000 2.159 263 M HA -0.153 4.325 4.480 -0.004 0.000 0.263 263 M C 2.149 178.564 176.300 0.192 0.000 1.063 263 M CA 1.965 57.354 55.300 0.148 0.000 1.110 263 M CB -0.478 32.201 32.600 0.133 0.000 1.374 263 M HN 0.418 nan 8.290 nan 0.000 0.411 264 F N 0.474 120.474 119.950 0.084 0.000 2.095 264 F HA -0.244 4.281 4.527 -0.003 0.000 0.298 264 F C 2.756 178.611 175.800 0.092 0.000 1.104 264 F CA 1.983 60.035 58.000 0.086 0.000 1.232 264 F CB -0.543 38.498 39.000 0.068 0.000 0.987 264 F HN 0.052 nan 8.300 nan 0.000 0.475 265 S N 0.276 116.050 115.700 0.124 0.000 2.356 265 S HA -0.172 4.296 4.470 -0.004 0.000 0.223 265 S C 2.196 176.788 174.600 -0.012 0.000 1.032 265 S CA 1.552 59.766 58.200 0.025 0.000 1.005 265 S CB -0.601 62.663 63.200 0.107 0.000 0.867 265 S HN 0.442 nan 8.310 nan 0.000 0.449 266 L N 0.696 121.956 121.223 0.062 0.000 2.012 266 L HA -0.143 4.195 4.340 -0.004 0.000 0.210 266 L C 2.790 179.753 176.870 0.154 0.000 1.073 266 L CA 1.813 56.730 54.840 0.127 0.000 0.748 266 L CB -1.136 41.021 42.059 0.163 0.000 0.891 266 L HN 0.364 nan 8.230 nan 0.000 0.431 267 T N -0.919 113.694 114.554 0.099 0.000 2.737 267 T HA -0.220 4.128 4.350 -0.004 0.000 0.265 267 T C 1.893 176.522 174.700 -0.118 0.000 1.038 267 T CA 1.392 63.511 62.100 0.032 0.000 1.144 267 T CB -0.109 68.786 68.868 0.045 0.000 0.866 267 T HN 0.229 nan 8.240 nan 0.000 0.434 268 K N 0.607 120.827 120.400 -0.299 0.000 2.032 268 K HA -0.189 4.129 4.320 -0.004 0.000 0.209 268 K C 2.489 179.006 176.600 -0.139 0.000 1.048 268 K CA 1.246 57.350 56.287 -0.306 0.000 0.927 268 K CB -0.029 32.166 32.500 -0.509 0.000 0.712 268 K HN 0.132 nan 8.250 nan 0.000 0.441 269 Q N -0.395 119.355 119.800 -0.084 0.000 2.084 269 Q HA -0.211 4.127 4.340 -0.004 0.000 0.202 269 Q C 1.976 177.958 176.000 -0.029 0.000 0.978 269 Q CA 1.564 57.345 55.803 -0.037 0.000 0.844 269 Q CB -0.619 28.119 28.738 0.000 0.000 0.898 269 Q HN 0.478 nan 8.270 nan 0.000 0.426 270 Y N 1.480 121.711 120.300 -0.116 0.000 2.097 270 Y HA -0.234 4.314 4.550 -0.004 0.000 0.282 270 Y C 2.255 178.061 175.900 -0.156 0.000 1.152 270 Y CA 1.973 59.977 58.100 -0.160 0.000 1.136 270 Y CB -0.240 37.986 38.460 -0.390 0.000 0.975 270 Y HN 0.017 nan 8.280 nan 0.000 0.498 271 V N -1.764 118.085 119.914 -0.107 0.000 2.913 271 V HA -0.158 3.960 4.120 -0.004 0.000 0.260 271 V C 1.842 177.858 176.094 -0.129 0.000 1.098 271 V CA 1.918 64.154 62.300 -0.107 0.000 1.121 271 V CB -0.660 31.162 31.823 -0.003 0.000 0.714 271 V HN 0.300 nan 8.190 nan 0.000 0.487 272 K N -0.179 120.142 120.400 -0.131 0.000 2.296 272 K HA 0.042 4.360 4.320 -0.004 0.000 0.200 272 K C 2.218 178.733 176.600 -0.142 0.000 1.048 272 K CA 1.148 57.368 56.287 -0.112 0.000 0.966 272 K CB -0.011 32.438 32.500 -0.085 0.000 0.754 272 K HN 0.576 nan 8.250 nan 0.000 0.466 273 Q N -0.066 119.607 119.800 -0.211 0.000 2.391 273 Q HA 0.036 4.374 4.340 -0.004 0.000 0.211 273 Q C 0.264 176.094 176.000 -0.283 0.000 0.908 273 Q CA -0.023 55.647 55.803 -0.222 0.000 0.920 273 Q CB 0.588 29.200 28.738 -0.210 0.000 1.056 273 Q HN -0.059 nan 8.270 nan 0.000 0.523 274 R N 1.928 122.187 120.500 -0.401 0.000 2.308 274 R HA 0.139 4.477 4.340 -0.004 0.000 0.305 274 R C -0.744 175.457 176.300 -0.165 0.000 1.053 274 R CA 0.244 56.119 56.100 -0.375 0.000 0.957 274 R CB 0.679 30.623 30.300 -0.593 0.000 1.022 274 R HN -0.022 nan 8.270 nan 0.000 0.461 275 T N 0.869 115.358 114.554 -0.108 0.000 2.888 275 T HA 0.871 5.219 4.350 -0.004 0.000 0.284 275 T C -0.736 173.960 174.700 -0.007 0.000 1.017 275 T CA -0.624 61.455 62.100 -0.035 0.000 1.022 275 T CB 1.847 70.686 68.868 -0.049 0.000 1.013 275 T HN 0.651 nan 8.240 nan 0.000 0.465 276 A N 1.573 124.444 122.820 0.085 0.000 2.540 276 A HA 0.652 4.970 4.320 -0.004 0.000 0.297 276 A C -0.380 177.336 177.584 0.221 0.000 1.056 276 A CA -1.013 51.017 52.037 -0.012 0.000 0.700 276 A CB 0.187 19.199 19.000 0.020 0.000 1.280 276 A HN 1.178 nan 8.150 nan 0.000 0.398 277 F N 0.642 120.679 119.950 0.146 0.000 3.091 277 F HA -0.181 4.344 4.527 -0.004 0.000 0.288 277 F C 1.636 177.513 175.800 0.128 0.000 0.907 277 F CA 1.700 59.792 58.000 0.154 0.000 1.028 277 F CB -1.424 37.708 39.000 0.219 0.000 1.022 277 F HN 2.254 nan 8.300 nan 0.000 0.665 278 G N -0.559 108.333 108.800 0.155 0.000 2.148 278 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.254 278 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.254 278 G C 0.139 175.053 174.900 0.023 0.000 0.981 278 G CA 0.411 45.555 45.100 0.074 0.000 0.670 278 G HN 0.581 nan 8.290 nan 0.000 0.528 279 K N -0.750 119.661 120.400 0.018 0.000 2.512 279 K HA 0.545 4.863 4.320 -0.004 0.000 0.263 279 K C 0.096 176.636 176.600 -0.101 0.000 0.966 279 K CA -1.255 54.949 56.287 -0.139 0.000 0.851 279 K CB 1.251 33.470 32.500 -0.468 0.000 1.395 279 K HN 0.013 nan 8.250 nan 0.000 0.440 280 R N 1.164 121.578 120.500 -0.142 0.000 2.623 280 R HA 0.012 4.350 4.340 -0.004 0.000 0.271 280 R C 1.099 177.362 176.300 -0.063 0.000 1.043 280 R CA 0.078 56.120 56.100 -0.095 0.000 1.083 280 R CB 0.323 30.561 30.300 -0.103 0.000 0.974 280 R HN 0.476 nan 8.270 nan 0.000 0.436 281 V N 1.978 121.941 119.914 0.081 0.000 2.380 281 V HA -0.281 3.837 4.120 -0.004 0.000 0.251 281 V C 2.216 178.433 176.094 0.206 0.000 1.063 281 V CA 2.485 64.955 62.300 0.284 0.000 1.055 281 V CB -0.622 31.311 31.823 0.182 0.000 0.657 281 V HN 0.887 nan 8.190 nan 0.000 0.455 282 S N -0.472 115.256 115.700 0.047 0.000 2.547 282 S HA -0.160 4.308 4.470 -0.004 0.000 0.235 282 S C 1.553 176.145 174.600 -0.014 0.000 0.980 282 S CA 1.355 59.570 58.200 0.024 0.000 0.941 282 S CB -0.419 62.772 63.200 -0.016 0.000 0.763 282 S HN 0.766 nan 8.310 nan 0.000 0.532 283 E N -0.157 119.967 120.200 -0.128 0.000 2.385 283 E HA 0.177 4.525 4.350 -0.004 0.000 0.194 283 E C -0.667 175.775 176.600 -0.262 0.000 1.013 283 E CA -0.160 56.106 56.400 -0.224 0.000 0.866 283 E CB 0.055 29.557 29.700 -0.330 0.000 0.832 283 E HN 0.555 nan 8.360 nan 0.000 0.500 284 F N 1.778 121.734 119.950 0.010 0.000 2.495 284 F HA 0.017 4.542 4.527 -0.004 0.000 0.365 284 F C 1.782 177.567 175.800 -0.026 0.000 1.090 284 F CA 0.214 58.207 58.000 -0.011 0.000 1.235 284 F CB 0.593 39.590 39.000 -0.005 0.000 1.119 284 F HN -0.113 nan 8.300 nan 0.000 0.562 285 Q N 1.213 121.072 119.800 0.098 0.000 2.124 285 Q HA -0.193 4.145 4.340 -0.004 0.000 0.202 285 Q C 2.070 178.002 176.000 -0.113 0.000 0.977 285 Q CA 2.217 57.981 55.803 -0.064 0.000 0.850 285 Q CB 0.027 28.638 28.738 -0.211 0.000 0.901 285 Q HN 0.963 nan 8.270 nan 0.000 0.429 286 T N -2.385 112.137 114.554 -0.053 0.000 2.788 286 T HA -0.096 4.252 4.350 -0.004 0.000 0.268 286 T C 1.852 176.614 174.700 0.104 0.000 1.044 286 T CA 1.329 63.418 62.100 -0.019 0.000 1.139 286 T CB -0.585 68.272 68.868 -0.017 0.000 0.867 286 T HN 0.100 nan 8.240 nan 0.000 0.454 287 V N 1.973 121.970 119.914 0.138 0.000 2.358 287 V HA -0.186 3.932 4.120 -0.004 0.000 0.246 287 V C 2.962 179.167 176.094 0.184 0.000 1.047 287 V CA 1.841 64.236 62.300 0.160 0.000 1.035 287 V CB -0.903 31.028 31.823 0.179 0.000 0.658 287 V HN 0.519 nan 8.190 nan 0.000 0.452 288 Q N -0.829 119.091 119.800 0.199 0.000 2.061 288 Q HA -0.218 4.120 4.340 -0.004 0.000 0.204 288 Q C 2.230 178.449 176.000 0.365 0.000 0.984 288 Q CA 1.957 57.911 55.803 0.251 0.000 0.846 288 Q CB -0.278 28.612 28.738 0.254 0.000 0.902 288 Q HN 0.550 nan 8.270 nan 0.000 0.421 289 F N 0.668 120.666 119.950 0.079 0.000 2.146 289 F HA -0.091 4.434 4.527 -0.003 0.000 0.298 289 F C 2.312 178.163 175.800 0.086 0.000 1.096 289 F CA 1.080 59.124 58.000 0.074 0.000 1.275 289 F CB -0.399 38.637 39.000 0.060 0.000 1.008 289 F HN -0.027 nan 8.300 nan 0.000 0.480 290 R N -0.031 120.639 120.500 0.283 0.000 2.081 290 R HA -0.153 4.185 4.340 -0.004 0.000 0.235 290 R C 2.242 178.669 176.300 0.211 0.000 1.131 290 R CA 1.395 57.616 56.100 0.202 0.000 0.960 290 R CB -0.737 29.663 30.300 0.167 0.000 0.856 290 R HN 0.280 nan 8.270 nan 0.000 0.436 291 L N -0.019 121.345 121.223 0.235 0.000 2.093 291 L HA -0.132 4.206 4.340 -0.004 0.000 0.208 291 L C 2.647 179.704 176.870 0.312 0.000 1.085 291 L CA 1.102 56.141 54.840 0.330 0.000 0.755 291 L CB -0.521 41.688 42.059 0.250 0.000 0.904 291 L HN 0.268 nan 8.230 nan 0.000 0.435 292 A N 0.001 122.932 122.820 0.184 0.000 1.902 292 A HA -0.227 4.091 4.320 -0.004 0.000 0.217 292 A C 2.162 179.763 177.584 0.029 0.000 1.181 292 A CA 1.724 53.805 52.037 0.073 0.000 0.623 292 A CB -0.403 18.579 19.000 -0.030 0.000 0.818 292 A HN 0.456 nan 8.150 nan 0.000 0.443 293 E N -0.759 119.472 120.200 0.053 0.000 2.072 293 E HA -0.153 4.195 4.350 -0.004 0.000 0.191 293 E C 2.109 178.731 176.600 0.037 0.000 0.985 293 E CA 1.332 57.756 56.400 0.039 0.000 0.801 293 E CB -0.259 29.480 29.700 0.065 0.000 0.750 293 E HN 0.639 nan 8.360 nan 0.000 0.452 294 M N 0.463 120.110 119.600 0.078 0.000 2.086 294 M HA -0.172 4.306 4.480 -0.004 0.000 0.261 294 M C 2.521 178.707 176.300 -0.191 0.000 1.067 294 M CA 1.481 56.804 55.300 0.037 0.000 1.116 294 M CB -0.257 32.490 32.600 0.245 0.000 1.348 294 M HN 0.152 nan 8.290 nan 0.000 0.407 295 A N -0.149 122.488 122.820 -0.306 0.000 1.908 295 A HA -0.173 4.145 4.320 -0.004 0.000 0.218 295 A C 2.152 179.602 177.584 -0.223 0.000 1.181 295 A CA 2.350 54.089 52.037 -0.496 0.000 0.627 295 A CB -1.206 17.618 19.000 -0.293 0.000 0.818 295 A HN 0.481 nan 8.150 nan 0.000 0.445 296 T N 0.024 114.516 114.554 -0.104 0.000 2.674 296 T HA -0.156 4.192 4.350 -0.004 0.000 0.265 296 T C 1.782 176.482 174.700 -0.000 0.000 1.039 296 T CA 1.682 63.755 62.100 -0.046 0.000 1.150 296 T CB -0.320 68.534 68.868 -0.023 0.000 0.864 296 T HN 0.655 nan 8.240 nan 0.000 0.427 297 E N 0.423 120.648 120.200 0.043 0.000 2.110 297 E HA -0.051 4.297 4.350 -0.004 0.000 0.193 297 E C 2.216 178.916 176.600 0.167 0.000 0.988 297 E CA 0.784 57.297 56.400 0.188 0.000 0.804 297 E CB -0.288 29.506 29.700 0.157 0.000 0.745 297 E HN 0.481 nan 8.360 nan 0.000 0.458 298 I N 1.178 121.750 120.570 0.003 0.000 2.226 298 I HA -0.275 3.893 4.170 -0.004 0.000 0.245 298 I C 2.556 178.676 176.117 0.005 0.000 1.100 298 I CA 0.996 62.282 61.300 -0.023 0.000 1.374 298 I CB -0.266 37.630 38.000 -0.173 0.000 1.057 298 I HN 0.073 nan 8.210 nan 0.000 0.413 299 A N 0.809 123.610 122.820 -0.032 0.000 1.902 299 A HA -0.156 4.162 4.320 -0.004 0.000 0.217 299 A C 2.289 179.879 177.584 0.011 0.000 1.181 299 A CA 1.359 53.386 52.037 -0.017 0.000 0.623 299 A CB -0.833 18.143 19.000 -0.038 0.000 0.818 299 A HN 0.367 nan 8.150 nan 0.000 0.443 300 L N -0.699 120.530 121.223 0.011 0.000 2.012 300 L HA -0.157 4.181 4.340 -0.004 0.000 0.210 300 L C 2.857 179.716 176.870 -0.018 0.000 1.073 300 L CA 1.267 56.076 54.840 -0.052 0.000 0.748 300 L CB -0.844 41.121 42.059 -0.157 0.000 0.891 300 L HN 0.491 nan 8.230 nan 0.000 0.431 301 G N -0.330 108.544 108.800 0.124 0.000 2.418 301 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.217 301 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.217 301 G C 1.674 176.677 174.900 0.172 0.000 1.158 301 G CA 0.860 46.091 45.100 0.218 0.000 0.771 301 G HN 0.214 nan 8.290 nan 0.000 0.545 302 R N 0.280 120.852 120.500 0.120 0.000 2.073 302 R HA -0.048 4.290 4.340 -0.004 0.000 0.234 302 R C 2.634 178.994 176.300 0.101 0.000 1.134 302 R CA 2.300 58.461 56.100 0.101 0.000 0.952 302 R CB -1.056 29.284 30.300 0.066 0.000 0.850 302 R HN 0.274 nan 8.270 nan 0.000 0.433 303 T N 0.379 114.983 114.554 0.083 0.000 2.746 303 T HA -0.131 4.217 4.350 -0.004 0.000 0.267 303 T C 1.393 176.150 174.700 0.096 0.000 1.039 303 T CA 1.524 63.667 62.100 0.072 0.000 1.142 303 T CB -0.426 68.470 68.868 0.046 0.000 0.866 303 T HN 0.218 nan 8.240 nan 0.000 0.444 304 F N 1.185 121.109 119.950 -0.044 0.000 2.084 304 F HA -0.034 4.492 4.527 -0.002 0.000 0.296 304 F C 2.436 178.225 175.800 -0.018 0.000 1.111 304 F CA 0.681 58.643 58.000 -0.063 0.000 1.224 304 F CB -0.718 38.197 39.000 -0.141 0.000 0.991 304 F HN -0.091 nan 8.300 nan 0.000 0.471 305 V N 0.261 120.232 119.914 0.095 0.000 2.407 305 V HA -0.274 3.844 4.120 -0.004 0.000 0.248 305 V C 1.897 177.985 176.094 -0.010 0.000 1.055 305 V CA 2.537 64.848 62.300 0.019 0.000 1.049 305 V CB -0.537 31.348 31.823 0.103 0.000 0.662 305 V HN 0.298 nan 8.190 nan 0.000 0.455 306 D N -0.302 120.145 120.400 0.078 0.000 2.117 306 D HA -0.174 4.464 4.640 -0.004 0.000 0.197 306 D C 2.298 178.660 176.300 0.104 0.000 0.987 306 D CA 1.308 55.437 54.000 0.215 0.000 0.829 306 D CB -0.284 40.661 40.800 0.242 0.000 0.961 306 D HN 0.302 nan 8.370 nan 0.000 0.460 307 R N 0.688 121.167 120.500 -0.034 0.000 2.092 307 R HA -0.052 4.286 4.340 -0.004 0.000 0.231 307 R C 2.017 178.208 176.300 -0.182 0.000 1.119 307 R CA 0.832 56.869 56.100 -0.105 0.000 0.970 307 R CB -0.724 29.478 30.300 -0.163 0.000 0.864 307 R HN 0.040 nan 8.270 nan 0.000 0.440 308 V N 0.714 120.449 119.914 -0.298 0.000 2.343 308 V HA -0.233 3.885 4.120 -0.004 0.000 0.247 308 V C 2.312 178.311 176.094 -0.158 0.000 1.051 308 V CA 2.010 64.143 62.300 -0.279 0.000 1.036 308 V CB -0.447 31.168 31.823 -0.347 0.000 0.654 308 V HN 0.280 nan 8.190 nan 0.000 0.451 309 I N 0.105 120.589 120.570 -0.143 0.000 2.163 309 I HA -0.312 3.856 4.170 -0.004 0.000 0.243 309 I C 2.652 178.696 176.117 -0.123 0.000 1.085 309 I CA 2.211 63.418 61.300 -0.155 0.000 1.347 309 I CB -0.429 37.319 38.000 -0.421 0.000 1.044 309 I HN 0.445 nan 8.210 nan 0.000 0.408 310 E N 1.007 121.162 120.200 -0.075 0.000 2.049 310 E HA -0.282 4.066 4.350 -0.004 0.000 0.198 310 E C 2.077 178.654 176.600 -0.038 0.000 1.007 310 E CA 1.504 57.903 56.400 -0.003 0.000 0.809 310 E CB 0.011 29.744 29.700 0.056 0.000 0.749 310 E HN 0.386 nan 8.360 nan 0.000 0.450 311 E N -0.168 119.998 120.200 -0.057 0.000 2.077 311 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 311 E C 2.038 178.603 176.600 -0.057 0.000 0.989 311 E CA 1.350 57.714 56.400 -0.061 0.000 0.800 311 E CB -0.471 29.182 29.700 -0.079 0.000 0.746 311 E HN 0.450 nan 8.360 nan 0.000 0.452 312 H N 0.391 119.349 119.070 -0.188 0.000 2.353 312 H HA 0.017 4.572 4.556 -0.002 0.000 0.300 312 H C 2.074 177.249 175.328 -0.256 0.000 1.090 312 H CA 1.801 57.696 56.048 -0.255 0.000 1.327 312 H CB -0.134 29.410 29.762 -0.363 0.000 1.383 312 H HN 0.034 nan 8.280 nan 0.000 0.508 313 M N -0.658 118.793 119.600 -0.249 0.000 2.296 313 M HA -0.033 4.445 4.480 -0.004 0.000 0.265 313 M C 2.249 178.447 176.300 -0.171 0.000 1.064 313 M CA 1.184 56.343 55.300 -0.234 0.000 1.109 313 M CB 0.070 32.623 32.600 -0.078 0.000 1.396 313 M HN 0.423 nan 8.290 nan 0.000 0.430 314 A N -0.067 122.677 122.820 -0.127 0.000 2.235 314 A HA 0.299 4.617 4.320 -0.004 0.000 0.208 314 A C 1.687 179.204 177.584 -0.113 0.000 1.172 314 A CA 0.868 52.850 52.037 -0.092 0.000 0.786 314 A CB -0.928 18.036 19.000 -0.060 0.000 0.804 314 A HN 0.654 nan 8.150 nan 0.000 0.479 315 G N -0.650 108.045 108.800 -0.175 0.000 2.143 315 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.248 315 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.248 315 G C 0.147 174.977 174.900 -0.117 0.000 0.991 315 G CA 0.573 45.569 45.100 -0.174 0.000 0.689 315 G HN 0.611 nan 8.290 nan 0.000 0.522 316 K N -0.175 120.170 120.400 -0.092 0.000 2.118 316 K HA 0.477 4.795 4.320 -0.004 0.000 0.264 316 K C 0.305 176.882 176.600 -0.039 0.000 1.000 316 K CA -0.619 55.634 56.287 -0.057 0.000 0.929 316 K CB 0.600 33.072 32.500 -0.047 0.000 1.021 316 K HN 0.119 nan 8.250 nan 0.000 0.463 317 Q N 1.736 121.519 119.800 -0.027 0.000 2.293 317 Q HA 0.106 4.444 4.340 -0.004 0.000 0.263 317 Q C -0.035 175.957 176.000 -0.013 0.000 1.002 317 Q CA 0.218 56.012 55.803 -0.015 0.000 0.910 317 Q CB 0.233 28.964 28.738 -0.011 0.000 1.185 317 Q HN 0.486 nan 8.270 nan 0.000 0.401 318 I N -0.369 120.193 120.570 -0.013 0.000 3.707 318 I HA 0.188 4.356 4.170 -0.004 0.000 0.330 318 I C 0.587 176.696 176.117 -0.013 0.000 1.572 318 I CA -0.104 61.181 61.300 -0.025 0.000 1.104 318 I CB 0.199 38.166 38.000 -0.055 0.000 1.240 318 I HN 0.318 nan 8.210 nan 0.000 0.475 319 V N 0.994 120.908 119.914 0.000 0.000 2.250 319 V HA -0.322 3.796 4.120 -0.004 0.000 0.250 319 V C 2.524 178.644 176.094 0.042 0.000 1.060 319 V CA 3.084 65.392 62.300 0.014 0.000 1.030 319 V CB -1.119 30.713 31.823 0.016 0.000 0.643 319 V HN 0.654 nan 8.190 nan 0.000 0.445 320 T N -0.576 114.010 114.554 0.053 0.000 2.674 320 T HA -0.193 4.155 4.350 -0.004 0.000 0.265 320 T C 1.864 176.640 174.700 0.128 0.000 1.039 320 T CA 1.757 63.910 62.100 0.087 0.000 1.150 320 T CB -0.276 68.640 68.868 0.079 0.000 0.864 320 T HN 0.513 nan 8.240 nan 0.000 0.427 321 E N 0.536 120.800 120.200 0.107 0.000 2.077 321 E HA -0.047 4.301 4.350 -0.004 0.000 0.193 321 E C 2.208 178.903 176.600 0.158 0.000 0.989 321 E CA 0.500 56.993 56.400 0.155 0.000 0.800 321 E CB -0.614 29.081 29.700 -0.008 0.000 0.746 321 E HN 0.208 nan 8.360 nan 0.000 0.452 322 V N -0.020 119.929 119.914 0.059 0.000 2.548 322 V HA -0.221 3.897 4.120 -0.004 0.000 0.249 322 V C 1.837 178.002 176.094 0.119 0.000 1.055 322 V CA 1.928 64.255 62.300 0.044 0.000 1.065 322 V CB -0.211 31.584 31.823 -0.047 0.000 0.681 322 V HN 0.228 nan 8.190 nan 0.000 0.462 323 S N -0.257 115.528 115.700 0.142 0.000 2.383 323 S HA -0.166 4.301 4.470 -0.004 0.000 0.227 323 S C 1.844 176.635 174.600 0.317 0.000 1.026 323 S CA 2.039 60.359 58.200 0.201 0.000 0.981 323 S CB -0.301 63.003 63.200 0.173 0.000 0.818 323 S HN 0.553 nan 8.310 nan 0.000 0.472 324 M N 1.234 121.008 119.600 0.290 0.000 2.086 324 M HA -0.135 4.343 4.480 -0.004 0.000 0.261 324 M C 2.552 178.859 176.300 0.012 0.000 1.067 324 M CA 1.636 57.054 55.300 0.196 0.000 1.116 324 M CB -0.607 32.082 32.600 0.148 0.000 1.348 324 M HN 0.408 nan 8.290 nan 0.000 0.407 325 A N 0.145 123.118 122.820 0.255 0.000 1.902 325 A HA -0.186 4.132 4.320 -0.004 0.000 0.217 325 A C 2.241 179.901 177.584 0.127 0.000 1.181 325 A CA 1.660 53.853 52.037 0.260 0.000 0.623 325 A CB -0.632 18.557 19.000 0.316 0.000 0.818 325 A HN 0.309 nan 8.150 nan 0.000 0.443 326 K N -0.155 120.329 120.400 0.140 0.000 2.002 326 K HA -0.178 4.140 4.320 -0.004 0.000 0.209 326 K C 2.163 178.856 176.600 0.155 0.000 1.048 326 K CA 1.994 58.368 56.287 0.144 0.000 0.930 326 K CB -0.582 32.015 32.500 0.162 0.000 0.714 326 K HN 0.884 nan 8.250 nan 0.000 0.438 327 W N -0.686 120.681 121.300 0.112 0.000 2.409 327 W HA -0.178 4.479 4.660 -0.004 0.000 0.299 327 W C 1.813 178.382 176.519 0.083 0.000 1.203 327 W CA 0.325 57.715 57.345 0.075 0.000 1.298 327 W CB -1.373 28.127 29.460 0.066 0.000 1.127 327 W HN 0.190 nan 8.180 nan 0.000 0.528 328 W N 2.029 122.659 121.300 -1.116 0.000 2.381 328 W HA -0.075 4.583 4.660 -0.003 0.000 0.301 328 W C 2.465 178.691 176.519 -0.489 0.000 1.205 328 W CA 2.609 59.203 57.345 -1.252 0.000 1.285 328 W CB -0.632 28.024 29.460 -1.340 0.000 1.133 328 W HN -0.246 nan 8.180 nan 0.000 0.521 329 I N 0.355 120.897 120.570 -0.045 0.000 2.315 329 I HA -0.307 3.861 4.170 -0.004 0.000 0.248 329 I C 2.628 178.664 176.117 -0.136 0.000 1.117 329 I CA 1.825 63.110 61.300 -0.025 0.000 1.404 329 I CB -1.059 37.017 38.000 0.127 0.000 1.071 329 I HN 0.065 nan 8.210 nan 0.000 0.419 330 T N -1.644 112.861 114.554 -0.081 0.000 2.788 330 T HA -0.137 4.211 4.350 -0.004 0.000 0.268 330 T C 1.747 176.368 174.700 -0.132 0.000 1.044 330 T CA 0.966 63.023 62.100 -0.072 0.000 1.139 330 T CB -0.271 68.586 68.868 -0.018 0.000 0.867 330 T HN 0.216 nan 8.240 nan 0.000 0.454 331 E N 0.937 121.034 120.200 -0.170 0.000 2.072 331 E HA -0.047 4.301 4.350 -0.004 0.000 0.191 331 E C 2.188 178.591 176.600 -0.329 0.000 0.985 331 E CA 0.856 57.139 56.400 -0.195 0.000 0.801 331 E CB -0.510 29.125 29.700 -0.108 0.000 0.750 331 E HN 0.453 nan 8.360 nan 0.000 0.452 332 M N 0.816 120.074 119.600 -0.569 0.000 2.080 332 M HA -0.132 4.346 4.480 -0.004 0.000 0.260 332 M C 2.111 178.249 176.300 -0.271 0.000 1.068 332 M CA 1.827 56.784 55.300 -0.572 0.000 1.109 332 M CB -0.513 31.539 32.600 -0.914 0.000 1.342 332 M HN 0.033 nan 8.290 nan 0.000 0.405 333 A N 0.381 123.083 122.820 -0.197 0.000 1.933 333 A HA -0.206 4.112 4.320 -0.004 0.000 0.218 333 A C 2.139 179.668 177.584 -0.091 0.000 1.175 333 A CA 1.956 53.935 52.037 -0.097 0.000 0.628 333 A CB -0.584 18.378 19.000 -0.062 0.000 0.814 333 A HN 0.622 nan 8.150 nan 0.000 0.444 334 K N -0.589 119.735 120.400 -0.125 0.000 2.057 334 K HA -0.117 4.201 4.320 -0.004 0.000 0.207 334 K C 2.327 178.874 176.600 -0.087 0.000 1.049 334 K CA 1.510 57.719 56.287 -0.129 0.000 0.931 334 K CB -0.179 32.240 32.500 -0.135 0.000 0.714 334 K HN 0.399 nan 8.250 nan 0.000 0.440 335 R N 0.363 120.810 120.500 -0.090 0.000 2.081 335 R HA -0.091 4.247 4.340 -0.004 0.000 0.235 335 R C 2.304 178.609 176.300 0.008 0.000 1.131 335 R CA 1.198 57.271 56.100 -0.045 0.000 0.960 335 R CB -0.489 29.762 30.300 -0.081 0.000 0.856 335 R HN 0.017 nan 8.270 nan 0.000 0.436 336 V N 1.300 121.216 119.914 0.003 0.000 2.287 336 V HA -0.297 3.821 4.120 -0.004 0.000 0.248 336 V C 2.526 178.683 176.094 0.105 0.000 1.053 336 V CA 2.070 64.413 62.300 0.072 0.000 1.027 336 V CB -0.810 31.059 31.823 0.076 0.000 0.646 336 V HN 0.421 nan 8.190 nan 0.000 0.447 337 A N -0.085 122.777 122.820 0.072 0.000 1.883 337 A HA -0.186 4.132 4.320 -0.004 0.000 0.217 337 A C 2.426 180.166 177.584 0.260 0.000 1.186 337 A CA 2.403 54.518 52.037 0.129 0.000 0.624 337 A CB -0.861 18.125 19.000 -0.023 0.000 0.822 337 A HN 0.607 nan 8.150 nan 0.000 0.444 338 A N -0.656 122.283 122.820 0.197 0.000 1.902 338 A HA -0.138 4.180 4.320 -0.004 0.000 0.217 338 A C 1.969 179.655 177.584 0.171 0.000 1.181 338 A CA 1.625 53.812 52.037 0.250 0.000 0.623 338 A CB -0.440 18.653 19.000 0.154 0.000 0.818 338 A HN 0.487 nan 8.150 nan 0.000 0.443 339 E N 0.025 120.307 120.200 0.138 0.000 2.051 339 E HA -0.173 4.175 4.350 -0.004 0.000 0.192 339 E C 2.392 179.082 176.600 0.151 0.000 0.991 339 E CA 1.267 57.745 56.400 0.130 0.000 0.799 339 E CB -0.588 29.191 29.700 0.131 0.000 0.748 339 E HN 0.570 nan 8.360 nan 0.000 0.449 340 A N 1.570 124.497 122.820 0.178 0.000 1.883 340 A HA -0.197 4.121 4.320 -0.004 0.000 0.217 340 A C 2.255 179.974 177.584 0.225 0.000 1.186 340 A CA 1.888 54.057 52.037 0.220 0.000 0.624 340 A CB -0.617 18.500 19.000 0.195 0.000 0.822 340 A HN 0.265 nan 8.150 nan 0.000 0.444 341 M N -1.257 118.412 119.600 0.115 0.000 2.065 341 M HA -0.254 4.224 4.480 -0.004 0.000 0.259 341 M C 2.402 178.722 176.300 0.033 0.000 1.069 341 M CA 2.530 57.820 55.300 -0.018 0.000 1.110 341 M CB -0.226 32.253 32.600 -0.201 0.000 1.328 341 M HN 0.488 nan 8.290 nan 0.000 0.405 342 Q N 0.654 120.485 119.800 0.053 0.000 2.061 342 Q HA -0.144 4.194 4.340 -0.004 0.000 0.204 342 Q C 1.703 177.746 176.000 0.072 0.000 0.984 342 Q CA 1.989 57.818 55.803 0.043 0.000 0.846 342 Q CB -0.604 28.163 28.738 0.048 0.000 0.902 342 Q HN 0.688 nan 8.270 nan 0.000 0.421 343 L N -0.760 120.528 121.223 0.109 0.000 2.465 343 L HA -0.098 4.240 4.340 -0.004 0.000 0.224 343 L C 1.398 178.317 176.870 0.082 0.000 1.145 343 L CA 0.638 55.540 54.840 0.102 0.000 0.834 343 L CB -0.217 41.900 42.059 0.096 0.000 0.944 343 L HN 0.321 nan 8.230 nan 0.000 0.451 344 H N -0.464 118.581 119.070 -0.042 0.000 2.548 344 H HA 0.171 4.725 4.556 -0.004 0.000 0.265 344 H C 1.508 176.796 175.328 -0.067 0.000 0.969 344 H CA 0.391 56.282 56.048 -0.262 0.000 1.155 344 H CB 0.037 29.526 29.762 -0.455 0.000 1.394 344 H HN 0.335 nan 8.280 nan 0.000 0.570 345 G N -0.026 108.831 108.800 0.094 0.000 2.566 345 G HA2 -0.376 3.582 3.960 -0.004 0.000 0.280 345 G HA3 -0.376 3.582 3.960 -0.004 0.000 0.280 345 G C 1.655 176.520 174.900 -0.059 0.000 1.225 345 G CA 0.139 45.267 45.100 0.047 0.000 0.966 345 G HN 0.532 nan 8.290 nan 0.000 0.560 346 G N -1.310 107.389 108.800 -0.169 0.000 2.450 346 G HA2 -0.067 3.891 3.960 -0.004 0.000 0.220 346 G HA3 -0.067 3.891 3.960 -0.004 0.000 0.220 346 G C 1.529 176.183 174.900 -0.411 0.000 1.130 346 G CA 1.982 46.887 45.100 -0.325 0.000 0.760 346 G HN 0.715 nan 8.290 nan 0.000 0.557 347 Y N 0.947 121.083 120.300 -0.272 0.000 2.333 347 Y HA 0.014 4.562 4.550 -0.004 0.000 0.290 347 Y C 2.942 178.487 175.900 -0.590 0.000 1.144 347 Y CA 0.532 58.261 58.100 -0.618 0.000 1.228 347 Y CB -0.631 37.206 38.460 -1.038 0.000 0.985 347 Y HN 0.194 nan 8.280 nan 0.000 0.542 348 G N -1.578 107.073 108.800 -0.247 0.000 2.470 348 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.220 348 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.220 348 G C 1.203 176.005 174.900 -0.163 0.000 1.121 348 G CA 0.570 45.516 45.100 -0.258 0.000 0.766 348 G HN 0.464 nan 8.290 nan 0.000 0.553 349 Y N 0.211 120.355 120.300 -0.261 0.000 2.457 349 Y HA 0.425 4.973 4.550 -0.004 0.000 0.263 349 Y C 0.971 176.784 175.900 -0.145 0.000 1.164 349 Y CA -0.449 57.521 58.100 -0.216 0.000 1.274 349 Y CB 0.330 38.669 38.460 -0.202 0.000 1.097 349 Y HN -0.041 nan 8.280 nan 0.000 0.523 350 M N 0.889 120.428 119.600 -0.101 0.000 2.209 350 M HA 0.153 4.631 4.480 -0.004 0.000 0.355 350 M C 1.025 177.333 176.300 0.013 0.000 1.171 350 M CA -0.131 55.146 55.300 -0.039 0.000 1.069 350 M CB 1.272 33.892 32.600 0.033 0.000 1.622 350 M HN 0.159 nan 8.290 nan 0.000 0.459 351 E N 1.276 121.472 120.200 -0.006 0.000 2.338 351 E HA -0.123 4.225 4.350 -0.004 0.000 0.197 351 E C 0.987 177.630 176.600 0.071 0.000 1.007 351 E CA 0.738 57.147 56.400 0.016 0.000 0.849 351 E CB 0.333 30.031 29.700 -0.002 0.000 0.774 351 E HN 0.537 nan 8.360 nan 0.000 0.506 352 E N -0.058 120.216 120.200 0.123 0.000 2.268 352 E HA -0.098 4.250 4.350 -0.004 0.000 0.195 352 E C -0.043 176.600 176.600 0.072 0.000 0.995 352 E CA 0.514 56.978 56.400 0.107 0.000 0.836 352 E CB -0.073 29.709 29.700 0.136 0.000 0.763 352 E HN 0.265 nan 8.360 nan 0.000 0.491 353 Y N 1.049 121.347 120.300 -0.003 0.000 2.327 353 Y HA 0.070 4.618 4.550 -0.004 0.000 0.336 353 Y C 1.607 177.473 175.900 -0.056 0.000 1.035 353 Y CA -0.537 57.546 58.100 -0.028 0.000 1.165 353 Y CB 1.045 39.469 38.460 -0.060 0.000 1.181 353 Y HN -0.061 nan 8.280 nan 0.000 0.494 354 E N 2.296 122.519 120.200 0.039 0.000 2.171 354 E HA -0.253 4.095 4.350 -0.004 0.000 0.197 354 E C 1.842 178.449 176.600 0.012 0.000 0.997 354 E CA 1.390 57.802 56.400 0.019 0.000 0.810 354 E CB 0.049 29.750 29.700 0.001 0.000 0.738 354 E HN 0.793 nan 8.360 nan 0.000 0.467 355 I N 0.880 121.431 120.570 -0.032 0.000 2.335 355 I HA -0.236 3.932 4.170 -0.004 0.000 0.251 355 I C 2.052 178.145 176.117 -0.040 0.000 1.129 355 I CA 1.426 62.670 61.300 -0.094 0.000 1.402 355 I CB -0.396 37.376 38.000 -0.379 0.000 1.069 355 I HN 0.181 nan 8.210 nan 0.000 0.424 356 A N 0.588 123.380 122.820 -0.047 0.000 1.877 356 A HA -0.250 4.068 4.320 -0.004 0.000 0.216 356 A C 2.570 180.174 177.584 0.033 0.000 1.186 356 A CA 1.863 53.874 52.037 -0.043 0.000 0.620 356 A CB -0.736 18.218 19.000 -0.077 0.000 0.822 356 A HN 0.447 nan 8.150 nan 0.000 0.443 357 R N -0.369 120.151 120.500 0.032 0.000 2.075 357 R HA -0.114 4.224 4.340 -0.004 0.000 0.232 357 R C 2.156 178.486 176.300 0.050 0.000 1.126 357 R CA 1.320 57.443 56.100 0.039 0.000 0.963 357 R CB -0.433 29.907 30.300 0.068 0.000 0.858 357 R HN 0.441 nan 8.270 nan 0.000 0.435 358 R N -0.216 120.318 120.500 0.056 0.000 2.091 358 R HA -0.206 4.132 4.340 -0.004 0.000 0.238 358 R C 2.199 178.537 176.300 0.063 0.000 1.136 358 R CA 1.605 57.736 56.100 0.052 0.000 0.959 358 R CB -1.124 29.206 30.300 0.049 0.000 0.856 358 R HN 0.398 nan 8.270 nan 0.000 0.437 359 Y N 1.846 122.127 120.300 -0.031 0.000 2.128 359 Y HA -0.210 4.338 4.550 -0.003 0.000 0.284 359 Y C 2.433 178.312 175.900 -0.034 0.000 1.154 359 Y CA 1.656 59.740 58.100 -0.028 0.000 1.149 359 Y CB -0.071 38.370 38.460 -0.031 0.000 0.976 359 Y HN -0.084 nan 8.280 nan 0.000 0.505 360 R N -0.086 120.494 120.500 0.133 0.000 2.148 360 R HA -0.130 4.208 4.340 -0.004 0.000 0.227 360 R C 1.493 177.746 176.300 -0.078 0.000 1.103 360 R CA 1.356 57.465 56.100 0.016 0.000 0.983 360 R CB -0.218 30.083 30.300 0.002 0.000 0.874 360 R HN 0.403 nan 8.270 nan 0.000 0.451 361 D N 0.515 120.882 120.400 -0.056 0.000 2.194 361 D HA -0.096 4.542 4.640 -0.004 0.000 0.204 361 D C 1.631 177.894 176.300 -0.061 0.000 0.964 361 D CA 0.641 54.619 54.000 -0.037 0.000 0.846 361 D CB -0.016 40.795 40.800 0.019 0.000 0.962 361 D HN 0.055 nan 8.370 nan 0.000 0.490 362 I N 1.255 121.762 120.570 -0.105 0.000 2.353 362 I HA -0.090 4.077 4.170 -0.004 0.000 0.248 362 I C -1.204 174.810 176.117 -0.171 0.000 1.119 362 I CA 0.838 62.067 61.300 -0.118 0.000 1.417 362 I CB -0.912 37.017 38.000 -0.117 0.000 1.078 362 I HN -0.077 nan 8.210 nan 0.000 0.421 363 P HA -0.089 nan 4.420 nan 0.000 0.223 363 P C 2.092 179.252 177.300 -0.233 0.000 1.151 363 P CA 0.923 63.896 63.100 -0.211 0.000 0.787 363 P CB -0.204 31.369 31.700 -0.212 0.000 0.788 364 V N 1.137 120.889 119.914 -0.270 0.000 2.759 364 V HA -0.181 3.937 4.120 -0.004 0.000 0.256 364 V C 2.434 178.050 176.094 -0.796 0.000 1.080 364 V CA 2.321 64.367 62.300 -0.424 0.000 1.101 364 V CB -1.320 30.308 31.823 -0.325 0.000 0.698 364 V HN 0.260 nan 8.190 nan 0.000 0.477 365 S N 0.537 115.874 115.700 -0.604 0.000 2.442 365 S HA -0.064 4.404 4.470 -0.004 0.000 0.236 365 S C 1.907 176.322 174.600 -0.309 0.000 1.007 365 S CA 1.190 59.072 58.200 -0.531 0.000 0.965 365 S CB -0.486 62.629 63.200 -0.143 0.000 0.773 365 S HN 0.779 nan 8.310 nan 0.000 0.504 366 A N 0.519 123.194 122.820 -0.241 0.000 2.206 366 A HA 0.417 4.735 4.320 -0.004 0.000 0.211 366 A C 1.870 179.385 177.584 -0.114 0.000 1.158 366 A CA 0.478 52.448 52.037 -0.111 0.000 0.761 366 A CB -0.438 18.513 19.000 -0.082 0.000 0.801 366 A HN 0.622 nan 8.150 nan 0.000 0.473 367 I N -1.586 118.848 120.570 -0.227 0.000 3.136 367 I HA 0.126 4.294 4.170 -0.004 0.000 0.262 367 I C 1.018 177.093 176.117 -0.070 0.000 1.132 367 I CA -0.208 60.992 61.300 -0.166 0.000 1.450 367 I CB -0.256 37.612 38.000 -0.221 0.000 1.315 367 I HN 0.462 nan 8.210 nan 0.000 0.460 368 Y N 1.135 121.411 120.300 -0.040 0.000 2.289 368 Y HA 0.605 5.153 4.550 -0.003 0.000 0.332 368 Y C 1.030 176.941 175.900 0.018 0.000 1.324 368 Y CA -1.942 56.147 58.100 -0.018 0.000 1.478 368 Y CB -0.427 38.022 38.460 -0.019 0.000 1.378 368 Y HN 0.173 nan 8.280 nan 0.000 0.558 369 A N -0.472 122.532 122.820 0.306 0.000 2.816 369 A HA 0.164 4.482 4.320 -0.004 0.000 0.270 369 A C 0.932 178.595 177.584 0.132 0.000 1.413 369 A CA 1.571 53.712 52.037 0.174 0.000 0.866 369 A CB -2.300 16.808 19.000 0.179 0.000 1.032 369 A HN 2.905 nan 8.150 nan 0.000 0.642 370 G N -2.211 106.662 108.800 0.121 0.000 3.055 370 G HA2 0.464 4.421 3.960 -0.004 0.000 0.686 370 G HA3 0.464 4.421 3.960 -0.004 0.000 0.686 370 G C 0.198 175.141 174.900 0.072 0.000 1.087 370 G CA 0.259 45.409 45.100 0.083 0.000 0.779 370 G HN 2.607 nan 8.290 nan 0.000 0.599 371 T N 0.564 115.144 114.554 0.043 0.000 2.855 371 T HA 0.252 4.599 4.350 -0.004 0.000 0.314 371 T C 1.548 176.268 174.700 0.033 0.000 1.077 371 T CA 0.439 62.551 62.100 0.019 0.000 1.095 371 T CB 0.868 69.734 68.868 -0.003 0.000 0.987 371 T HN 0.493 nan 8.240 nan 0.000 0.546 372 N N 1.091 119.810 118.700 0.032 0.000 2.289 372 N HA -0.081 4.657 4.740 -0.004 0.000 0.184 372 N C 1.703 177.173 175.510 -0.065 0.000 1.016 372 N CA 1.105 54.188 53.050 0.056 0.000 0.872 372 N CB -0.438 38.115 38.487 0.110 0.000 0.973 372 N HN 0.723 nan 8.380 nan 0.000 0.433 373 E N 0.067 120.224 120.200 -0.071 0.000 2.077 373 E HA -0.044 4.304 4.350 -0.004 0.000 0.193 373 E C 1.812 178.370 176.600 -0.069 0.000 0.989 373 E CA 0.846 57.188 56.400 -0.098 0.000 0.800 373 E CB -0.140 29.521 29.700 -0.066 0.000 0.746 373 E HN 0.251 nan 8.360 nan 0.000 0.452 374 M N -0.353 119.233 119.600 -0.023 0.000 2.229 374 M HA -0.050 4.428 4.480 -0.004 0.000 0.264 374 M C 1.882 178.186 176.300 0.008 0.000 1.063 374 M CA 1.168 56.468 55.300 0.000 0.000 1.114 374 M CB -0.569 32.045 32.600 0.024 0.000 1.387 374 M HN 0.198 nan 8.290 nan 0.000 0.420 375 M N 0.133 119.748 119.600 0.024 0.000 2.117 375 M HA -0.166 4.312 4.480 -0.004 0.000 0.262 375 M C 1.979 178.279 176.300 0.001 0.000 1.065 375 M CA 1.610 56.955 55.300 0.074 0.000 1.114 375 M CB -1.296 31.430 32.600 0.210 0.000 1.361 375 M HN 0.242 nan 8.290 nan 0.000 0.408 376 K N -0.594 119.711 120.400 -0.159 0.000 2.097 376 K HA -0.079 4.239 4.320 -0.004 0.000 0.205 376 K C 2.038 178.580 176.600 -0.098 0.000 1.050 376 K CA 1.585 57.736 56.287 -0.226 0.000 0.938 376 K CB -0.290 31.976 32.500 -0.391 0.000 0.718 376 K HN 0.310 nan 8.250 nan 0.000 0.442 377 T N 1.792 116.306 114.554 -0.066 0.000 2.684 377 T HA -0.134 4.214 4.350 -0.004 0.000 0.267 377 T C 1.894 176.592 174.700 -0.003 0.000 1.036 377 T CA 1.280 63.362 62.100 -0.029 0.000 1.148 377 T CB -0.214 68.644 68.868 -0.016 0.000 0.863 377 T HN 0.134 nan 8.240 nan 0.000 0.436 378 I N 0.422 121.001 120.570 0.014 0.000 2.179 378 I HA -0.135 4.033 4.170 -0.004 0.000 0.242 378 I C 2.242 178.382 176.117 0.040 0.000 1.088 378 I CA 1.285 62.605 61.300 0.032 0.000 1.357 378 I CB -0.408 37.620 38.000 0.047 0.000 1.051 378 I HN 0.211 nan 8.210 nan 0.000 0.409 379 I N 0.737 121.337 120.570 0.049 0.000 2.179 379 I HA -0.306 3.862 4.170 -0.004 0.000 0.242 379 I C 2.797 178.937 176.117 0.038 0.000 1.088 379 I CA 1.429 62.768 61.300 0.065 0.000 1.357 379 I CB -0.507 37.553 38.000 0.101 0.000 1.051 379 I HN 0.192 nan 8.210 nan 0.000 0.409 380 A N 0.609 123.437 122.820 0.013 0.000 1.908 380 A HA -0.260 4.058 4.320 -0.004 0.000 0.218 380 A C 2.455 180.046 177.584 0.012 0.000 1.181 380 A CA 1.812 53.852 52.037 0.005 0.000 0.627 380 A CB -0.678 18.314 19.000 -0.013 0.000 0.818 380 A HN 0.358 nan 8.150 nan 0.000 0.445 381 R N -0.846 119.663 120.500 0.015 0.000 2.081 381 R HA -0.158 4.180 4.340 -0.004 0.000 0.235 381 R C 2.109 178.423 176.300 0.022 0.000 1.131 381 R CA 1.613 57.724 56.100 0.018 0.000 0.960 381 R CB -0.214 30.098 30.300 0.021 0.000 0.856 381 R HN 0.508 nan 8.270 nan 0.000 0.436 382 Q N 0.424 120.240 119.800 0.028 0.000 2.224 382 Q HA -0.097 4.240 4.340 -0.004 0.000 0.203 382 Q C 2.099 178.116 176.000 0.028 0.000 0.970 382 Q CA 0.904 56.725 55.803 0.030 0.000 0.865 382 Q CB -0.043 28.718 28.738 0.039 0.000 0.922 382 Q HN 0.438 nan 8.270 nan 0.000 0.445 383 L N 0.548 121.787 121.223 0.027 0.000 2.465 383 L HA -0.079 4.259 4.340 -0.004 0.000 0.224 383 L C 0.326 177.206 176.870 0.018 0.000 1.145 383 L CA 0.089 54.943 54.840 0.024 0.000 0.834 383 L CB -0.369 41.704 42.059 0.023 0.000 0.944 383 L HN 0.187 nan 8.230 nan 0.000 0.451 384 D N 0.000 120.410 120.400 0.016 0.000 6.856 384 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 384 D CA 0.000 54.008 54.000 0.013 0.000 0.868 384 D CB 0.000 40.808 40.800 0.013 0.000 0.688 384 D HN 0.000 nan 8.370 nan 0.000 0.683