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 2pmo_1_X DATA FIRST_RESID -4 DATA SEQUENCE GPLGSMKDIL SNYSNLIYLN KYVKEKDKYI NDYRIIRTLN QGKFNKIILC DATA SEQUENCE EKDNKFYALK KYEKSLLEKK RDFTKSNNDK ISIKSKYDDF KNELQIITDI DATA SEQUENCE KNEYCLTCEG IITNYDEVYI IYEYMENDSI LKFDEYFFVL DKNYTCFIPI DATA SEQUENCE QVIKCIIKSV LNSFSYIHNE KNICHRDVKP SNILMDKNGR VKLSDFGESE DATA SEQUENCE YMVDKKIKGS RGTYEFMPPE FFSNESSYNG AKVDIWSLGI CLYVMFYNVV DATA SEQUENCE PFSLKISLVE LFNNIRTKNI EYPLDRNHFL YPLTXXXXXX XXNFLSNEDI DATA SEQUENCE DFLKLFLRKN PAERITSEDA LKHEWLADTN IEDLREFSKE LYKKRKKL 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 -4 G C 0.000 174.876 174.900 -0.040 0.000 0.946 -4 G CA 0.000 45.079 45.100 -0.035 0.000 0.502 -3 P HA 0.580 nan 4.420 nan 0.000 0.270 -3 P C -0.337 176.933 177.300 -0.050 0.000 1.242 -3 P CA -0.100 62.975 63.100 -0.041 0.000 0.768 -3 P CB 0.929 32.610 31.700 -0.032 0.000 0.820 -2 L N 1.575 122.759 121.223 -0.064 0.000 2.453 -2 L HA 0.422 4.755 4.340 -0.011 0.000 0.261 -2 L C 1.628 178.457 176.870 -0.069 0.000 1.179 -2 L CA 0.040 54.834 54.840 -0.077 0.000 0.813 -2 L CB 0.307 42.303 42.059 -0.106 0.000 1.110 -2 L HN 0.525 nan 8.230 nan 0.000 0.466 -1 G N 0.211 108.972 108.800 -0.065 0.000 2.624 -1 G HA2 0.285 4.238 3.960 -0.011 0.000 0.217 -1 G HA3 0.285 4.238 3.960 -0.011 0.000 0.217 -1 G C -0.089 174.785 174.900 -0.043 0.000 1.506 -1 G CA 0.008 45.078 45.100 -0.049 0.000 1.072 -1 G HN 0.675 nan 8.290 nan 0.000 0.568 0 S N -1.181 114.498 115.700 -0.035 0.000 2.614 0 S HA 0.178 4.641 4.470 -0.011 0.000 0.265 0 S C 1.571 176.150 174.600 -0.034 0.000 1.303 0 S CA -0.056 58.133 58.200 -0.017 0.000 1.000 0 S CB 1.236 64.404 63.200 -0.053 0.000 0.935 0 S HN 0.544 nan 8.310 nan 0.000 0.551 1 M N 1.018 120.636 119.600 0.029 0.000 2.106 1 M HA -0.169 4.304 4.480 -0.011 0.000 0.259 1 M C 2.288 178.580 176.300 -0.014 0.000 1.068 1 M CA 1.810 57.145 55.300 0.058 0.000 1.100 1 M CB -0.394 32.365 32.600 0.265 0.000 1.351 1 M HN 0.925 nan 8.290 nan 0.000 0.404 2 K N 0.195 120.435 120.400 -0.266 0.000 2.074 2 K HA -0.244 4.070 4.320 -0.011 0.000 0.209 2 K C 1.122 177.664 176.600 -0.097 0.000 1.048 2 K CA 2.445 58.497 56.287 -0.391 0.000 0.926 2 K CB -0.274 31.820 32.500 -0.676 0.000 0.713 2 K HN 0.409 nan 8.250 nan 0.000 0.444 3 D N 0.233 120.581 120.400 -0.088 0.000 2.178 3 D HA -0.071 4.562 4.640 -0.011 0.000 0.202 3 D C 1.814 178.100 176.300 -0.024 0.000 0.974 3 D CA 0.959 54.933 54.000 -0.044 0.000 0.841 3 D CB 0.079 40.849 40.800 -0.050 0.000 0.953 3 D HN 0.273 nan 8.370 nan 0.000 0.478 4 I N -0.095 120.456 120.570 -0.032 0.000 2.286 4 I HA -0.148 4.015 4.170 -0.011 0.000 0.245 4 I C 1.583 177.704 176.117 0.007 0.000 1.104 4 I CA 0.813 62.090 61.300 -0.039 0.000 1.397 4 I CB -0.072 37.870 38.000 -0.098 0.000 1.072 4 I HN -0.012 nan 8.210 nan 0.000 0.417 5 L N 0.646 121.904 121.223 0.059 0.000 2.612 5 L HA 0.044 4.377 4.340 -0.011 0.000 0.230 5 L C 2.393 179.365 176.870 0.170 0.000 1.140 5 L CA 0.184 55.102 54.840 0.130 0.000 0.896 5 L CB -0.463 41.711 42.059 0.192 0.000 1.065 5 L HN 0.267 nan 8.230 nan 0.000 0.447 6 S N -0.881 114.886 115.700 0.112 0.000 2.442 6 S HA -0.127 4.336 4.470 -0.011 0.000 0.236 6 S C 1.561 176.217 174.600 0.093 0.000 1.007 6 S CA 1.058 59.316 58.200 0.097 0.000 0.965 6 S CB -0.189 63.040 63.200 0.048 0.000 0.773 6 S HN 0.446 nan 8.310 nan 0.000 0.504 7 N N -0.320 118.442 118.700 0.102 0.000 2.205 7 N HA 0.241 4.974 4.740 -0.011 0.000 0.201 7 N C -0.917 174.671 175.510 0.131 0.000 1.128 7 N CA -0.226 52.879 53.050 0.091 0.000 0.867 7 N CB 0.118 38.642 38.487 0.062 0.000 0.996 7 N HN 0.487 nan 8.380 nan 0.000 0.503 8 Y N 0.902 121.225 120.300 0.038 0.000 2.335 8 Y HA 0.142 4.684 4.550 -0.012 0.000 0.331 8 Y C 1.395 177.322 175.900 0.044 0.000 1.094 8 Y CA 0.311 58.435 58.100 0.040 0.000 1.253 8 Y CB 0.980 39.467 38.460 0.045 0.000 1.203 8 Y HN -0.133 nan 8.280 nan 0.000 0.508 9 S N 3.244 118.658 115.700 -0.477 0.000 2.548 9 S HA 0.025 4.488 4.470 -0.011 0.000 0.215 9 S C 0.705 175.137 174.600 -0.279 0.000 0.976 9 S CA 0.089 58.114 58.200 -0.290 0.000 0.908 9 S CB -0.197 62.862 63.200 -0.235 0.000 0.781 9 S HN 0.777 nan 8.310 nan 0.000 0.519 10 N N 1.276 119.694 118.700 -0.470 0.000 2.644 10 N HA 0.251 4.984 4.740 -0.011 0.000 0.313 10 N C -1.038 174.619 175.510 0.245 0.000 1.863 10 N CA -0.010 52.982 53.050 -0.098 0.000 0.918 10 N CB 0.318 38.747 38.487 -0.097 0.000 1.320 10 N HN 0.210 nan 8.380 nan 0.000 0.490 11 L N 2.490 123.877 121.223 0.274 0.000 2.278 11 L HA 0.452 4.785 4.340 -0.011 0.000 0.287 11 L C -0.527 176.443 176.870 0.166 0.000 1.072 11 L CA -0.226 54.785 54.840 0.285 0.000 0.819 11 L CB 0.818 43.036 42.059 0.265 0.000 1.176 11 L HN 0.229 nan 8.230 nan 0.000 0.435 12 I N 4.529 125.185 120.570 0.143 0.000 2.412 12 I HA 0.163 4.326 4.170 -0.011 0.000 0.296 12 I C -0.538 175.648 176.117 0.114 0.000 0.987 12 I CA -0.692 60.682 61.300 0.123 0.000 1.180 12 I CB 1.529 39.596 38.000 0.112 0.000 1.340 12 I HN 0.392 nan 8.210 nan 0.000 0.455 13 Y N 6.545 126.849 120.300 0.006 0.000 2.442 13 Y HA 0.209 4.752 4.550 -0.012 0.000 0.330 13 Y C 0.057 175.960 175.900 0.005 0.000 1.129 13 Y CA -0.167 57.920 58.100 -0.020 0.000 1.365 13 Y CB 0.560 39.010 38.460 -0.017 0.000 1.233 13 Y HN 0.408 nan 8.280 nan 0.000 0.529 14 L N 6.304 127.126 121.223 -0.668 0.000 2.559 14 L HA -0.052 4.282 4.340 -0.011 0.000 0.274 14 L C -0.626 175.983 176.870 -0.436 0.000 1.205 14 L CA 0.658 55.212 54.840 -0.476 0.000 0.907 14 L CB 0.028 41.848 42.059 -0.399 0.000 1.153 14 L HN 0.860 nan 8.230 nan 0.000 0.490 15 N N 3.974 122.583 118.700 -0.152 0.000 2.621 15 N HA 0.255 4.989 4.740 -0.011 0.000 0.271 15 N C -1.440 174.117 175.510 0.079 0.000 1.181 15 N CA -0.589 52.460 53.050 -0.001 0.000 0.805 15 N CB 1.000 39.541 38.487 0.090 0.000 1.351 15 N HN 0.405 nan 8.380 nan 0.000 0.539 16 K N 2.086 122.512 120.400 0.043 0.000 2.110 16 K HA 0.492 4.806 4.320 -0.011 0.000 0.263 16 K C -0.985 175.722 176.600 0.179 0.000 0.975 16 K CA -0.609 55.694 56.287 0.027 0.000 0.895 16 K CB 1.201 33.680 32.500 -0.036 0.000 1.060 16 K HN 0.580 nan 8.250 nan 0.000 0.448 17 Y N -3.146 117.178 120.300 0.040 0.000 2.713 17 Y HA 0.561 5.104 4.550 -0.012 0.000 0.335 17 Y C -1.591 174.373 175.900 0.106 0.000 1.222 17 Y CA -1.398 56.726 58.100 0.040 0.000 1.061 17 Y CB 0.883 39.337 38.460 -0.009 0.000 1.314 17 Y HN 0.144 nan 8.280 nan 0.000 0.453 18 V N 1.982 122.041 119.914 0.241 0.000 2.525 18 V HA 0.449 4.562 4.120 -0.011 0.000 0.299 18 V C -0.869 175.362 176.094 0.228 0.000 1.034 18 V CA -0.934 61.477 62.300 0.185 0.000 0.863 18 V CB 1.601 33.487 31.823 0.107 0.000 0.999 18 V HN 0.709 nan 8.190 nan 0.000 0.423 19 K N 4.735 125.295 120.400 0.266 0.000 2.389 19 K HA 0.491 4.804 4.320 -0.011 0.000 0.261 19 K C 0.315 177.022 176.600 0.178 0.000 1.014 19 K CA -0.188 56.216 56.287 0.195 0.000 0.920 19 K CB 0.598 33.181 32.500 0.138 0.000 1.149 19 K HN 0.819 nan 8.250 nan 0.000 0.444 20 E N 1.812 122.078 120.200 0.111 0.000 3.148 20 E HA -0.296 4.047 4.350 -0.011 0.000 0.342 20 E C 0.011 176.656 176.600 0.074 0.000 1.461 20 E CA 1.240 57.690 56.400 0.082 0.000 1.588 20 E CB -0.667 29.081 29.700 0.079 0.000 1.798 20 E HN 0.540 nan 8.360 nan 0.000 0.512 21 K N 1.915 122.351 120.400 0.060 0.000 2.444 21 K HA 0.124 4.437 4.320 -0.011 0.000 0.193 21 K C -0.189 176.423 176.600 0.021 0.000 1.024 21 K CA 0.393 56.701 56.287 0.035 0.000 1.077 21 K CB 0.223 32.736 32.500 0.022 0.000 0.833 21 K HN 0.170 nan 8.250 nan 0.000 0.517 22 D N 0.563 120.994 120.400 0.050 0.000 2.185 22 D HA 0.182 4.816 4.640 -0.011 0.000 0.247 22 D C -0.530 175.753 176.300 -0.027 0.000 1.027 22 D CA -0.337 53.648 54.000 -0.024 0.000 0.861 22 D CB 1.576 42.356 40.800 -0.032 0.000 1.202 22 D HN -0.154 nan 8.370 nan 0.000 0.453 23 K N 1.930 122.217 120.400 -0.188 0.000 2.235 23 K HA 0.347 4.660 4.320 -0.011 0.000 0.266 23 K C -1.071 175.306 176.600 -0.371 0.000 0.980 23 K CA -0.586 55.601 56.287 -0.167 0.000 0.849 23 K CB 1.235 33.664 32.500 -0.119 0.000 1.098 23 K HN 0.327 nan 8.250 nan 0.000 0.445 24 Y N 1.853 121.910 120.300 -0.405 0.000 2.509 24 Y HA 0.470 5.013 4.550 -0.012 0.000 0.341 24 Y C 0.116 175.748 175.900 -0.447 0.000 1.038 24 Y CA -0.923 56.864 58.100 -0.522 0.000 1.089 24 Y CB 1.466 39.282 38.460 -1.073 0.000 1.241 24 Y HN 0.325 nan 8.280 nan 0.000 0.468 25 I N 2.513 123.004 120.570 -0.132 0.000 2.466 25 I HA 0.256 4.419 4.170 -0.011 0.000 0.279 25 I C -0.930 175.223 176.117 0.059 0.000 1.033 25 I CA -0.917 60.290 61.300 -0.155 0.000 1.123 25 I CB 0.800 38.575 38.000 -0.375 0.000 1.237 25 I HN 0.672 nan 8.210 nan 0.000 0.460 26 N N 4.964 123.732 118.700 0.113 0.000 2.667 26 N HA -0.234 4.500 4.740 -0.011 0.000 0.263 26 N C -0.151 175.438 175.510 0.131 0.000 1.038 26 N CA 0.989 54.154 53.050 0.191 0.000 0.749 26 N CB -0.918 37.663 38.487 0.156 0.000 0.892 26 N HN 0.747 nan 8.380 nan 0.000 0.546 27 D N -3.565 116.957 120.400 0.203 0.000 2.705 27 D HA -0.259 4.374 4.640 -0.011 0.000 0.187 27 D C -0.468 175.849 176.300 0.028 0.000 1.015 27 D CA 1.405 55.464 54.000 0.098 0.000 1.030 27 D CB -1.343 39.400 40.800 -0.095 0.000 1.100 27 D HN 0.689 nan 8.370 nan 0.000 0.439 28 Y N 0.975 121.336 120.300 0.102 0.000 2.486 28 Y HA 0.256 4.799 4.550 -0.011 0.000 0.348 28 Y C 1.417 177.271 175.900 -0.076 0.000 1.000 28 Y CA -0.318 57.793 58.100 0.019 0.000 1.253 28 Y CB 0.558 38.978 38.460 -0.067 0.000 1.140 28 Y HN -0.171 nan 8.280 nan 0.000 0.526 29 R N 4.045 124.511 120.500 -0.057 0.000 2.347 29 R HA 0.318 4.652 4.340 -0.011 0.000 0.304 29 R C -0.717 175.422 176.300 -0.269 0.000 1.072 29 R CA -0.410 55.379 56.100 -0.518 0.000 0.980 29 R CB 0.306 30.310 30.300 -0.494 0.000 0.986 29 R HN 0.710 nan 8.270 nan 0.000 0.448 30 I N 6.649 127.025 120.570 -0.324 0.000 2.436 30 I HA -0.041 4.122 4.170 -0.011 0.000 0.289 30 I C 1.097 177.117 176.117 -0.162 0.000 1.083 30 I CA 0.200 61.390 61.300 -0.183 0.000 1.372 30 I CB 0.820 38.725 38.000 -0.158 0.000 1.408 30 I HN 0.704 nan 8.210 nan 0.000 0.516 31 I N 5.945 126.438 120.570 -0.129 0.000 2.731 31 I HA 0.141 4.305 4.170 -0.011 0.000 0.235 31 I C 0.802 176.850 176.117 -0.114 0.000 1.064 31 I CA 0.255 61.479 61.300 -0.127 0.000 1.439 31 I CB 0.089 37.988 38.000 -0.168 0.000 1.255 31 I HN 0.587 nan 8.210 nan 0.000 0.446 32 R N 0.171 120.598 120.500 -0.123 0.000 2.734 32 R HA 0.396 4.729 4.340 -0.011 0.000 0.271 32 R C -0.763 175.487 176.300 -0.084 0.000 1.021 32 R CA -0.742 55.302 56.100 -0.093 0.000 0.893 32 R CB 1.045 31.291 30.300 -0.090 0.000 1.244 32 R HN 0.045 nan 8.270 nan 0.000 0.464 33 T N 0.070 114.589 114.554 -0.058 0.000 2.780 33 T HA 0.262 4.606 4.350 -0.011 0.000 0.294 33 T C 1.066 175.744 174.700 -0.037 0.000 0.949 33 T CA -0.758 61.316 62.100 -0.044 0.000 1.074 33 T CB 0.612 69.459 68.868 -0.035 0.000 0.910 33 T HN 0.574 nan 8.240 nan 0.000 0.501 34 L N 2.963 124.170 121.223 -0.027 0.000 2.072 34 L HA 0.215 4.548 4.340 -0.011 0.000 0.205 34 L C 1.563 178.439 176.870 0.011 0.000 1.079 34 L CA 0.778 55.619 54.840 0.001 0.000 0.752 34 L CB -0.135 41.947 42.059 0.039 0.000 0.906 34 L HN 0.845 nan 8.230 nan 0.000 0.436 35 N N -0.914 117.787 118.700 0.001 0.000 2.452 35 N HA 0.083 4.816 4.740 -0.011 0.000 0.277 35 N C -1.436 174.059 175.510 -0.024 0.000 1.078 35 N CA -0.485 52.563 53.050 -0.005 0.000 0.947 35 N CB 1.752 40.242 38.487 0.005 0.000 1.655 35 N HN -0.123 nan 8.380 nan 0.000 0.490 36 Q N 2.439 122.220 119.800 -0.031 0.000 2.372 36 Q HA 0.483 4.816 4.340 -0.011 0.000 0.259 36 Q C 0.372 176.336 176.000 -0.059 0.000 0.993 36 Q CA -0.382 55.392 55.803 -0.049 0.000 0.854 36 Q CB 0.996 29.705 28.738 -0.048 0.000 1.231 36 Q HN 0.763 nan 8.270 nan 0.000 0.462 37 G N 3.221 111.981 108.800 -0.067 0.000 3.284 37 G HA2 -0.012 3.941 3.960 -0.011 0.000 0.236 37 G HA3 -0.012 3.941 3.960 -0.011 0.000 0.236 37 G C 0.366 175.167 174.900 -0.165 0.000 1.158 37 G CA -0.186 44.865 45.100 -0.083 0.000 0.774 37 G HN 0.847 nan 8.290 nan 0.000 0.545 38 K N -1.208 119.099 120.400 -0.156 0.000 2.927 38 K HA -0.249 4.064 4.320 -0.011 0.000 0.265 38 K C 0.299 176.720 176.600 -0.298 0.000 1.037 38 K CA 0.997 57.157 56.287 -0.212 0.000 0.783 38 K CB -0.693 31.659 32.500 -0.247 0.000 1.211 38 K HN 0.419 nan 8.250 nan 0.000 0.470 39 F N -0.215 119.729 119.950 -0.012 0.000 2.789 39 F HA 0.211 4.732 4.527 -0.011 0.000 0.320 39 F C 0.798 176.582 175.800 -0.026 0.000 1.079 39 F CA 0.027 58.034 58.000 0.013 0.000 1.205 39 F CB 0.357 39.397 39.000 0.067 0.000 1.046 39 F HN 0.158 nan 8.300 nan 0.000 0.586 40 N N 0.236 118.967 118.700 0.052 0.000 2.859 40 N HA 0.294 5.027 4.740 -0.011 0.000 0.250 40 N C -1.545 173.861 175.510 -0.174 0.000 1.341 40 N CA -0.850 52.082 53.050 -0.197 0.000 0.881 40 N CB 2.839 41.035 38.487 -0.485 0.000 1.516 40 N HN 0.057 nan 8.380 nan 0.000 0.503 41 K N 0.233 120.501 120.400 -0.219 0.000 2.281 41 K HA 0.689 5.002 4.320 -0.011 0.000 0.242 41 K C -1.250 175.270 176.600 -0.133 0.000 0.971 41 K CA -0.818 55.387 56.287 -0.137 0.000 0.834 41 K CB 1.842 34.285 32.500 -0.094 0.000 1.181 41 K HN 0.478 nan 8.250 nan 0.000 0.435 42 I N 2.435 122.967 120.570 -0.063 0.000 2.406 42 I HA 0.357 4.521 4.170 -0.011 0.000 0.290 42 I C -0.721 175.394 176.117 -0.004 0.000 0.999 42 I CA -0.767 60.524 61.300 -0.015 0.000 1.124 42 I CB 1.537 39.550 38.000 0.022 0.000 1.289 42 I HN 0.495 nan 8.210 nan 0.000 0.441 43 I N 6.371 126.948 120.570 0.012 0.000 2.406 43 I HA 0.351 4.514 4.170 -0.011 0.000 0.290 43 I C -0.401 175.701 176.117 -0.026 0.000 0.999 43 I CA -0.704 60.591 61.300 -0.008 0.000 1.124 43 I CB 1.766 39.774 38.000 0.014 0.000 1.289 43 I HN 0.393 nan 8.210 nan 0.000 0.441 44 L N 5.827 126.991 121.223 -0.099 0.000 2.360 44 L HA 0.407 4.740 4.340 -0.011 0.000 0.276 44 L C -0.740 176.048 176.870 -0.137 0.000 1.121 44 L CA 0.200 54.914 54.840 -0.211 0.000 0.845 44 L CB 0.656 42.470 42.059 -0.408 0.000 1.143 44 L HN 0.790 nan 8.230 nan 0.000 0.452 45 C N 3.440 122.723 119.300 -0.028 0.000 3.108 45 C HA 0.549 5.002 4.460 -0.011 0.000 0.321 45 C C -0.269 174.903 174.990 0.303 0.000 1.357 45 C CA -0.777 58.306 59.018 0.109 0.000 1.562 45 C CB 2.118 29.966 27.740 0.181 0.000 2.003 45 C HN 0.770 nan 8.230 nan 0.000 0.460 46 E N 1.310 121.704 120.200 0.324 0.000 2.256 46 E HA 0.527 4.871 4.350 -0.011 0.000 0.268 46 E C -1.480 175.308 176.600 0.313 0.000 0.877 46 E CA -0.356 56.280 56.400 0.394 0.000 0.757 46 E CB 1.450 31.336 29.700 0.309 0.000 1.183 46 E HN 0.655 nan 8.360 nan 0.000 0.418 47 K N 4.151 124.767 120.400 0.362 0.000 2.619 47 K HA 0.169 4.482 4.320 -0.011 0.000 0.251 47 K C -1.431 175.290 176.600 0.202 0.000 0.987 47 K CA -0.405 55.982 56.287 0.166 0.000 0.844 47 K CB 0.877 33.267 32.500 -0.182 0.000 1.237 47 K HN 0.549 nan 8.250 nan 0.000 0.447 48 D N 4.044 124.498 120.400 0.091 0.000 2.718 48 D HA -0.169 4.464 4.640 -0.011 0.000 0.242 48 D C -0.598 175.713 176.300 0.019 0.000 1.123 48 D CA 1.166 55.200 54.000 0.057 0.000 0.690 48 D CB -0.843 39.996 40.800 0.066 0.000 1.059 48 D HN 0.915 nan 8.370 nan 0.000 0.429 49 N N -1.559 117.130 118.700 -0.018 0.000 2.713 49 N HA -0.263 4.471 4.740 -0.011 0.000 0.251 49 N C 0.233 175.600 175.510 -0.239 0.000 1.117 49 N CA 1.652 54.630 53.050 -0.119 0.000 0.770 49 N CB -0.706 37.729 38.487 -0.087 0.000 1.137 49 N HN 0.644 nan 8.380 nan 0.000 0.566 50 K N -0.293 120.005 120.400 -0.169 0.000 2.259 50 K HA 0.495 4.808 4.320 -0.011 0.000 0.252 50 K C -0.701 175.768 176.600 -0.219 0.000 0.936 50 K CA -0.480 55.650 56.287 -0.263 0.000 0.810 50 K CB 1.028 33.412 32.500 -0.194 0.000 1.143 50 K HN -0.082 nan 8.250 nan 0.000 0.427 51 F N 2.980 122.848 119.950 -0.137 0.000 2.385 51 F HA 0.356 4.876 4.527 -0.012 0.000 0.336 51 F C -0.271 175.387 175.800 -0.236 0.000 1.100 51 F CA -0.738 57.207 58.000 -0.092 0.000 1.116 51 F CB 0.853 39.834 39.000 -0.032 0.000 1.166 51 F HN 0.440 nan 8.300 nan 0.000 0.511 52 Y N 0.864 121.354 120.300 0.317 0.000 2.605 52 Y HA 0.700 5.243 4.550 -0.012 0.000 0.343 52 Y C -0.405 175.568 175.900 0.122 0.000 1.036 52 Y CA -1.446 56.798 58.100 0.241 0.000 1.065 52 Y CB 1.917 40.512 38.460 0.225 0.000 1.288 52 Y HN 0.518 nan 8.280 nan 0.000 0.481 53 A N 1.876 124.892 122.820 0.327 0.000 2.332 53 A HA 0.747 5.061 4.320 -0.011 0.000 0.300 53 A C -1.927 175.774 177.584 0.195 0.000 1.153 53 A CA -0.503 51.668 52.037 0.223 0.000 0.764 53 A CB 0.378 19.552 19.000 0.289 0.000 1.174 53 A HN 0.573 nan 8.150 nan 0.000 0.467 54 L N 2.304 123.585 121.223 0.097 0.000 2.294 54 L HA 0.399 4.733 4.340 -0.011 0.000 0.283 54 L C 0.361 177.281 176.870 0.084 0.000 1.015 54 L CA -0.040 54.834 54.840 0.056 0.000 0.831 54 L CB 1.468 43.526 42.059 -0.001 0.000 1.217 54 L HN 0.714 nan 8.230 nan 0.000 0.420 55 K N 3.693 124.146 120.400 0.088 0.000 2.338 55 K HA 0.148 4.461 4.320 -0.011 0.000 0.290 55 K C -0.100 176.362 176.600 -0.230 0.000 1.069 55 K CA -0.191 56.072 56.287 -0.041 0.000 0.941 55 K CB 0.360 32.921 32.500 0.102 0.000 1.023 55 K HN 0.387 nan 8.250 nan 0.000 0.477 56 K N 3.988 124.171 120.400 -0.362 0.000 2.201 56 K HA 0.162 4.475 4.320 -0.011 0.000 0.278 56 K C -1.286 174.918 176.600 -0.661 0.000 1.027 56 K CA -0.385 55.578 56.287 -0.540 0.000 0.909 56 K CB 0.504 32.757 32.500 -0.412 0.000 1.062 56 K HN 0.391 nan 8.250 nan 0.000 0.465 57 Y N 1.351 121.411 120.300 -0.401 0.000 2.562 57 Y HA 0.354 4.897 4.550 -0.011 0.000 0.343 57 Y C -0.370 175.287 175.900 -0.405 0.000 1.025 57 Y CA -0.869 56.984 58.100 -0.412 0.000 1.082 57 Y CB 2.179 40.222 38.460 -0.695 0.000 1.264 57 Y HN 0.487 nan 8.280 nan 0.000 0.478 58 E N 1.378 121.478 120.200 -0.166 0.000 2.283 58 E HA 0.139 4.482 4.350 -0.011 0.000 0.258 58 E C 0.155 176.670 176.600 -0.143 0.000 0.893 58 E CA -0.559 55.754 56.400 -0.145 0.000 0.798 58 E CB 2.045 31.681 29.700 -0.106 0.000 1.242 58 E HN 0.571 nan 8.360 nan 0.000 0.414 59 K N 1.793 122.094 120.400 -0.166 0.000 2.009 59 K HA -0.171 4.142 4.320 -0.011 0.000 0.210 59 K C 1.760 178.192 176.600 -0.279 0.000 1.049 59 K CA 2.346 58.448 56.287 -0.308 0.000 0.929 59 K CB -0.121 32.139 32.500 -0.401 0.000 0.714 59 K HN 0.466 nan 8.250 nan 0.000 0.440 60 S N 0.590 116.184 115.700 -0.176 0.000 2.442 60 S HA -0.100 4.363 4.470 -0.011 0.000 0.236 60 S C 2.147 176.699 174.600 -0.081 0.000 1.007 60 S CA 0.889 59.015 58.200 -0.123 0.000 0.965 60 S CB -0.311 62.843 63.200 -0.076 0.000 0.773 60 S HN 0.349 nan 8.310 nan 0.000 0.504 61 L N -0.205 120.979 121.223 -0.065 0.000 2.249 61 L HA 0.263 4.596 4.340 -0.011 0.000 0.207 61 L C 2.358 179.229 176.870 0.003 0.000 1.090 61 L CA 0.514 55.339 54.840 -0.024 0.000 0.802 61 L CB -0.274 41.777 42.059 -0.013 0.000 0.947 61 L HN 0.289 nan 8.230 nan 0.000 0.453 62 L N -0.042 121.175 121.223 -0.010 0.000 2.240 62 L HA -0.124 4.209 4.340 -0.011 0.000 0.211 62 L C 2.435 179.335 176.870 0.050 0.000 1.106 62 L CA 0.819 55.685 54.840 0.043 0.000 0.793 62 L CB -0.208 41.891 42.059 0.067 0.000 0.927 62 L HN 0.338 nan 8.230 nan 0.000 0.446 63 E N -0.194 119.995 120.200 -0.018 0.000 2.427 63 E HA -0.155 4.188 4.350 -0.011 0.000 0.196 63 E C 1.703 178.300 176.600 -0.004 0.000 1.028 63 E CA 0.481 56.877 56.400 -0.005 0.000 0.864 63 E CB 0.022 29.641 29.700 -0.135 0.000 0.813 63 E HN 0.409 nan 8.360 nan 0.000 0.514 64 K N 1.040 121.437 120.400 -0.005 0.000 2.137 64 K HA -0.019 4.294 4.320 -0.011 0.000 0.202 64 K C 0.851 177.459 176.600 0.014 0.000 1.052 64 K CA 0.453 56.741 56.287 0.000 0.000 0.961 64 K CB 0.062 32.563 32.500 0.003 0.000 0.741 64 K HN -0.112 nan 8.250 nan 0.000 0.452 65 K N 2.467 122.890 120.400 0.039 0.000 2.336 65 K HA 0.004 4.318 4.320 -0.011 0.000 0.290 65 K C -0.934 175.677 176.600 0.019 0.000 1.067 65 K CA 0.338 56.661 56.287 0.060 0.000 0.962 65 K CB 0.289 32.871 32.500 0.137 0.000 1.008 65 K HN -0.063 nan 8.250 nan 0.000 0.467 66 R N 4.379 124.869 120.500 -0.015 0.000 2.468 66 R HA 0.263 4.596 4.340 -0.011 0.000 0.302 66 R C -1.053 175.160 176.300 -0.144 0.000 1.041 66 R CA -0.790 55.260 56.100 -0.085 0.000 0.899 66 R CB 1.315 31.541 30.300 -0.123 0.000 1.167 66 R HN 0.650 nan 8.270 nan 0.000 0.483 67 D N 2.009 122.350 120.400 -0.100 0.000 2.332 67 D HA 0.308 4.941 4.640 -0.011 0.000 0.252 67 D C -0.063 176.146 176.300 -0.152 0.000 1.050 67 D CA -0.207 53.759 54.000 -0.057 0.000 0.970 67 D CB 1.103 41.951 40.800 0.079 0.000 1.141 67 D HN 0.099 nan 8.370 nan 0.000 0.485 68 F N -0.062 119.910 119.950 0.037 0.000 2.389 68 F HA 0.179 4.699 4.527 -0.012 0.000 0.337 68 F C 1.825 177.639 175.800 0.023 0.000 1.112 68 F CA -0.191 57.824 58.000 0.026 0.000 1.192 68 F CB 1.334 40.349 39.000 0.024 0.000 1.185 68 F HN 0.175 nan 8.300 nan 0.000 0.552 69 T N 0.450 115.113 114.554 0.182 0.000 2.954 69 T HA 0.129 4.472 4.350 -0.011 0.000 0.252 69 T C -0.145 174.606 174.700 0.085 0.000 0.983 69 T CA -0.087 62.075 62.100 0.102 0.000 0.941 69 T CB -0.191 68.707 68.868 0.049 0.000 1.141 69 T HN 0.561 nan 8.240 nan 0.000 0.500 70 K N 2.306 122.770 120.400 0.106 0.000 7.188 70 K HA -0.126 4.187 4.320 -0.011 0.000 0.734 70 K C 0.114 176.736 176.600 0.036 0.000 2.514 70 K CA 0.299 56.628 56.287 0.070 0.000 1.818 70 K CB -0.560 31.968 32.500 0.047 0.000 2.025 70 K HN 0.551 nan 8.250 nan 0.000 0.292 71 S N 2.776 118.494 115.700 0.030 0.000 2.546 71 S HA 0.257 4.720 4.470 -0.011 0.000 0.265 71 S C 0.892 175.493 174.600 0.002 0.000 1.190 71 S CA 0.181 58.388 58.200 0.013 0.000 1.014 71 S CB 0.443 63.651 63.200 0.013 0.000 1.087 71 S HN 0.649 nan 8.310 nan 0.000 0.525 72 N N 1.357 120.054 118.700 -0.005 0.000 2.415 72 N HA 0.052 4.785 4.740 -0.011 0.000 0.176 72 N C 0.257 175.761 175.510 -0.009 0.000 1.042 72 N CA 0.720 53.763 53.050 -0.012 0.000 0.902 72 N CB -0.595 37.882 38.487 -0.017 0.000 0.986 72 N HN 0.819 nan 8.380 nan 0.000 0.447 73 N N -0.303 118.395 118.700 -0.003 0.000 2.328 73 N HA 0.172 4.905 4.740 -0.011 0.000 0.247 73 N C -0.600 174.911 175.510 0.001 0.000 1.165 73 N CA -0.247 52.801 53.050 -0.003 0.000 0.873 73 N CB 0.754 39.240 38.487 -0.002 0.000 1.125 73 N HN -0.229 nan 8.380 nan 0.000 0.513 74 D N -0.474 119.927 120.400 0.002 0.000 3.821 74 D HA -0.280 4.354 4.640 -0.011 0.000 0.204 74 D C -0.060 176.247 176.300 0.011 0.000 1.303 74 D CA 1.794 55.796 54.000 0.003 0.000 2.340 74 D CB -0.853 39.947 40.800 0.000 0.000 1.233 74 D HN 0.529 nan 8.370 nan 0.000 0.420 75 K N 1.464 121.872 120.400 0.013 0.000 2.472 75 K HA 0.152 4.466 4.320 -0.011 0.000 0.280 75 K C 0.234 176.855 176.600 0.034 0.000 1.028 75 K CA 0.056 56.356 56.287 0.022 0.000 1.045 75 K CB 0.118 32.628 32.500 0.017 0.000 0.902 75 K HN 0.258 nan 8.250 nan 0.000 0.478 76 I N 3.403 124.006 120.570 0.054 0.000 2.692 76 I HA -0.073 4.090 4.170 -0.011 0.000 0.284 76 I C 0.597 176.762 176.117 0.081 0.000 1.159 76 I CA 0.139 61.492 61.300 0.089 0.000 1.423 76 I CB 0.975 39.063 38.000 0.147 0.000 1.380 76 I HN 0.617 nan 8.210 nan 0.000 0.580 77 S N 6.570 122.319 115.700 0.083 0.000 2.537 77 S HA 0.729 5.192 4.470 -0.011 0.000 0.301 77 S C -0.701 173.921 174.600 0.037 0.000 1.092 77 S CA -0.846 57.383 58.200 0.048 0.000 1.048 77 S CB 2.173 65.390 63.200 0.028 0.000 1.053 77 S HN 0.544 nan 8.310 nan 0.000 0.501 78 I N 1.436 121.995 120.570 -0.019 0.000 2.530 78 I HA 0.546 4.709 4.170 -0.011 0.000 0.297 78 I C -1.203 174.873 176.117 -0.069 0.000 1.011 78 I CA -0.626 60.616 61.300 -0.097 0.000 1.107 78 I CB 1.387 39.288 38.000 -0.164 0.000 1.285 78 I HN 0.595 nan 8.210 nan 0.000 0.436 79 K N 5.921 126.273 120.400 -0.080 0.000 2.545 79 K HA 0.317 4.630 4.320 -0.011 0.000 0.252 79 K C -0.695 175.875 176.600 -0.051 0.000 0.948 79 K CA -0.570 55.688 56.287 -0.048 0.000 0.827 79 K CB 1.817 34.298 32.500 -0.031 0.000 1.128 79 K HN 0.685 nan 8.250 nan 0.000 0.429 80 S N 1.561 117.247 115.700 -0.022 0.000 2.592 80 S HA 0.213 4.676 4.470 -0.011 0.000 0.271 80 S C 1.013 175.610 174.600 -0.005 0.000 1.326 80 S CA -0.457 57.742 58.200 -0.001 0.000 1.024 80 S CB 1.209 64.441 63.200 0.053 0.000 0.921 80 S HN 0.361 nan 8.310 nan 0.000 0.527 81 K N 0.504 120.883 120.400 -0.035 0.000 2.442 81 K HA -0.090 4.223 4.320 -0.011 0.000 0.198 81 K C 1.334 177.931 176.600 -0.006 0.000 1.044 81 K CA 0.963 57.172 56.287 -0.129 0.000 0.948 81 K CB -0.707 31.596 32.500 -0.329 0.000 0.762 81 K HN 0.860 nan 8.250 nan 0.000 0.472 82 Y N 1.872 122.150 120.300 -0.038 0.000 2.220 82 Y HA -0.139 4.405 4.550 -0.010 0.000 0.291 82 Y C 1.594 177.537 175.900 0.072 0.000 1.129 82 Y CA 1.248 59.373 58.100 0.042 0.000 1.161 82 Y CB -0.023 38.456 38.460 0.032 0.000 0.997 82 Y HN 0.056 nan 8.280 nan 0.000 0.522 83 D N 0.496 120.843 120.400 -0.088 0.000 2.133 83 D HA -0.229 4.404 4.640 -0.011 0.000 0.192 83 D C 1.613 177.813 176.300 -0.168 0.000 1.001 83 D CA 1.919 55.819 54.000 -0.166 0.000 0.844 83 D CB -0.328 40.431 40.800 -0.068 0.000 0.944 83 D HN 0.442 nan 8.370 nan 0.000 0.447 84 D N -0.431 119.908 120.400 -0.102 0.000 2.144 84 D HA -0.139 4.494 4.640 -0.011 0.000 0.199 84 D C 1.806 178.058 176.300 -0.080 0.000 0.984 84 D CA 0.371 54.319 54.000 -0.087 0.000 0.834 84 D CB -0.443 40.302 40.800 -0.092 0.000 0.955 84 D HN 0.222 nan 8.370 nan 0.000 0.465 85 F N 1.854 121.664 119.950 -0.233 0.000 2.163 85 F HA -0.066 4.455 4.527 -0.010 0.000 0.297 85 F C 1.945 177.556 175.800 -0.315 0.000 1.094 85 F CA 1.131 58.973 58.000 -0.263 0.000 1.290 85 F CB -0.021 38.846 39.000 -0.222 0.000 1.017 85 F HN -0.219 nan 8.300 nan 0.000 0.483 86 K N 0.140 120.211 120.400 -0.547 0.000 2.059 86 K HA -0.307 4.006 4.320 -0.011 0.000 0.212 86 K C 1.955 178.298 176.600 -0.427 0.000 1.050 86 K CA 1.926 57.878 56.287 -0.558 0.000 0.927 86 K CB -0.608 31.632 32.500 -0.434 0.000 0.714 86 K HN 0.274 nan 8.250 nan 0.000 0.447 87 N N 1.161 119.688 118.700 -0.289 0.000 2.142 87 N HA -0.178 4.555 4.740 -0.011 0.000 0.186 87 N C 1.645 177.033 175.510 -0.204 0.000 1.023 87 N CA 1.336 54.278 53.050 -0.180 0.000 0.852 87 N CB 0.007 38.434 38.487 -0.100 0.000 0.998 87 N HN 0.228 nan 8.380 nan 0.000 0.424 88 E N -0.004 120.046 120.200 -0.249 0.000 2.118 88 E HA -0.168 4.176 4.350 -0.011 0.000 0.195 88 E C 1.994 178.401 176.600 -0.322 0.000 0.992 88 E CA 0.685 56.960 56.400 -0.209 0.000 0.804 88 E CB -0.117 29.515 29.700 -0.113 0.000 0.741 88 E HN 0.379 nan 8.360 nan 0.000 0.458 89 L N 0.617 121.473 121.223 -0.613 0.000 1.943 89 L HA -0.283 4.050 4.340 -0.011 0.000 0.215 89 L C 2.928 179.619 176.870 -0.299 0.000 1.074 89 L CA 2.027 56.530 54.840 -0.563 0.000 0.759 89 L CB -0.607 40.999 42.059 -0.755 0.000 0.888 89 L HN 0.330 nan 8.230 nan 0.000 0.433 90 Q N 0.050 119.708 119.800 -0.237 0.000 2.182 90 Q HA -0.298 4.035 4.340 -0.011 0.000 0.213 90 Q C 2.079 178.054 176.000 -0.041 0.000 1.000 90 Q CA 2.462 58.208 55.803 -0.095 0.000 0.889 90 Q CB -0.243 28.478 28.738 -0.029 0.000 0.932 90 Q HN 0.567 nan 8.270 nan 0.000 0.415 91 I N -0.101 120.406 120.570 -0.105 0.000 2.162 91 I HA -0.273 3.890 4.170 -0.011 0.000 0.238 91 I C 2.319 178.302 176.117 -0.223 0.000 1.076 91 I CA 1.051 62.234 61.300 -0.196 0.000 1.353 91 I CB -0.289 37.514 38.000 -0.328 0.000 1.063 91 I HN 0.276 nan 8.210 nan 0.000 0.408 92 I N 0.353 120.818 120.570 -0.175 0.000 2.236 92 I HA -0.359 3.804 4.170 -0.011 0.000 0.249 92 I C 2.543 178.629 176.117 -0.052 0.000 1.102 92 I CA 1.606 62.868 61.300 -0.065 0.000 1.365 92 I CB -0.556 37.456 38.000 0.020 0.000 1.051 92 I HN 0.274 nan 8.210 nan 0.000 0.420 93 T N -0.201 114.297 114.554 -0.092 0.000 2.962 93 T HA -0.148 4.195 4.350 -0.011 0.000 0.270 93 T C 1.261 176.026 174.700 0.109 0.000 1.088 93 T CA 1.645 63.718 62.100 -0.046 0.000 1.127 93 T CB -0.215 68.609 68.868 -0.074 0.000 0.883 93 T HN 0.576 nan 8.240 nan 0.000 0.493 94 D N -0.686 119.752 120.400 0.064 0.000 2.540 94 D HA 0.069 4.702 4.640 -0.011 0.000 0.229 94 D C -0.077 176.290 176.300 0.113 0.000 1.250 94 D CA -0.385 53.678 54.000 0.105 0.000 0.817 94 D CB -0.436 40.427 40.800 0.105 0.000 1.060 94 D HN 0.233 nan 8.370 nan 0.000 0.508 95 I N 1.715 122.318 120.570 0.055 0.000 2.505 95 I HA 0.112 4.275 4.170 -0.011 0.000 0.287 95 I C -0.041 176.181 176.117 0.177 0.000 1.104 95 I CA 0.414 61.791 61.300 0.130 0.000 1.387 95 I CB 0.573 38.531 38.000 -0.070 0.000 1.404 95 I HN -0.115 nan 8.210 nan 0.000 0.528 96 K N 6.140 126.657 120.400 0.195 0.000 2.664 96 K HA 0.457 4.770 4.320 -0.011 0.000 0.234 96 K C -0.772 175.691 176.600 -0.228 0.000 0.980 96 K CA -0.662 55.658 56.287 0.056 0.000 0.996 96 K CB 1.362 33.926 32.500 0.106 0.000 1.190 96 K HN 0.527 nan 8.250 nan 0.000 0.479 97 N N 2.036 120.569 118.700 -0.277 0.000 2.446 97 N HA 0.001 4.734 4.740 -0.011 0.000 0.272 97 N C -0.208 175.165 175.510 -0.229 0.000 1.127 97 N CA -0.358 52.413 53.050 -0.465 0.000 0.896 97 N CB 1.709 39.629 38.487 -0.945 0.000 1.658 97 N HN 0.651 nan 8.380 nan 0.000 0.483 98 E N 1.250 121.287 120.200 -0.272 0.000 2.482 98 E HA -0.068 4.276 4.350 -0.011 0.000 0.196 98 E C 0.176 176.488 176.600 -0.481 0.000 1.047 98 E CA 1.010 57.193 56.400 -0.361 0.000 0.869 98 E CB -0.115 29.316 29.700 -0.448 0.000 0.836 98 E HN 0.608 nan 8.360 nan 0.000 0.520 99 Y N 0.078 120.341 120.300 -0.062 0.000 2.442 99 Y HA 0.281 4.824 4.550 -0.012 0.000 0.250 99 Y C 0.659 176.568 175.900 0.015 0.000 1.113 99 Y CA -0.826 57.261 58.100 -0.022 0.000 1.273 99 Y CB 0.626 39.081 38.460 -0.007 0.000 1.138 99 Y HN 0.071 nan 8.280 nan 0.000 0.522 100 C N 0.721 120.098 119.300 0.129 0.000 2.397 100 C HA 0.468 4.922 4.460 -0.011 0.000 0.343 100 C C 0.183 175.261 174.990 0.146 0.000 1.188 100 C CA -1.364 57.776 59.018 0.202 0.000 1.992 100 C CB 1.083 29.028 27.740 0.340 0.000 2.358 100 C HN 0.163 nan 8.230 nan 0.000 0.518 101 L N 2.841 124.153 121.223 0.148 0.000 2.485 101 L HA 0.228 4.562 4.340 -0.011 0.000 0.279 101 L C 0.402 177.441 176.870 0.281 0.000 1.124 101 L CA 1.245 56.131 54.840 0.078 0.000 0.888 101 L CB -0.070 41.867 42.059 -0.204 0.000 1.217 101 L HN 0.804 nan 8.230 nan 0.000 0.464 102 T N 4.169 118.900 114.554 0.295 0.000 2.799 102 T HA 0.296 4.639 4.350 -0.011 0.000 0.286 102 T C 0.033 175.007 174.700 0.456 0.000 0.973 102 T CA -0.491 61.811 62.100 0.336 0.000 1.035 102 T CB 0.503 69.481 68.868 0.183 0.000 0.932 102 T HN 0.802 nan 8.240 nan 0.000 0.469 103 C N 3.065 122.601 119.300 0.394 0.000 2.604 103 C HA 0.414 4.867 4.460 -0.011 0.000 0.396 103 C C 1.322 176.410 174.990 0.162 0.000 1.282 103 C CA -0.521 58.569 59.018 0.120 0.000 2.292 103 C CB -0.227 27.410 27.740 -0.171 0.000 2.633 103 C HN 0.976 nan 8.230 nan 0.000 0.620 104 E N 1.435 121.705 120.200 0.117 0.000 2.481 104 E HA 0.385 4.728 4.350 -0.011 0.000 0.198 104 E C 0.811 177.506 176.600 0.158 0.000 1.027 104 E CA 0.544 57.037 56.400 0.155 0.000 0.900 104 E CB 0.616 30.425 29.700 0.182 0.000 0.993 104 E HN 1.082 nan 8.360 nan 0.000 0.482 105 G N 1.103 110.003 108.800 0.166 0.000 2.376 105 G HA2 0.281 4.234 3.960 -0.011 0.000 0.302 105 G HA3 0.281 4.234 3.960 -0.011 0.000 0.302 105 G C -1.594 173.377 174.900 0.118 0.000 1.586 105 G CA -1.013 44.234 45.100 0.245 0.000 0.907 105 G HN 0.008 nan 8.290 nan 0.000 0.655 106 I N 1.276 121.944 120.570 0.162 0.000 2.378 106 I HA 0.486 4.649 4.170 -0.011 0.000 0.291 106 I C -0.003 176.164 176.117 0.083 0.000 0.992 106 I CA -0.809 60.502 61.300 0.018 0.000 1.154 106 I CB 1.839 39.737 38.000 -0.170 0.000 1.315 106 I HN 0.298 nan 8.210 nan 0.000 0.448 107 I N 5.330 125.954 120.570 0.089 0.000 2.354 107 I HA 0.499 4.662 4.170 -0.011 0.000 0.292 107 I C 0.006 176.200 176.117 0.129 0.000 0.989 107 I CA -0.146 61.210 61.300 0.093 0.000 1.188 107 I CB 1.818 39.855 38.000 0.062 0.000 1.342 107 I HN 0.515 nan 8.210 nan 0.000 0.457 108 T N 3.458 118.027 114.554 0.025 0.000 2.821 108 T HA 0.286 4.629 4.350 -0.011 0.000 0.306 108 T C -0.414 174.170 174.700 -0.193 0.000 1.313 108 T CA -0.643 61.446 62.100 -0.018 0.000 1.012 108 T CB 1.304 70.173 68.868 0.002 0.000 1.298 108 T HN 0.752 nan 8.240 nan 0.000 0.502 109 N N 1.201 119.808 118.700 -0.155 0.000 2.238 109 N HA 0.136 4.869 4.740 -0.011 0.000 0.235 109 N C 0.189 175.699 175.510 -0.000 0.000 1.209 109 N CA -0.307 52.646 53.050 -0.162 0.000 0.879 109 N CB -0.521 37.894 38.487 -0.121 0.000 1.136 109 N HN 0.886 nan 8.380 nan 0.000 0.517 110 Y N -1.441 118.930 120.300 0.119 0.000 4.929 110 Y HA -0.312 4.231 4.550 -0.011 0.000 0.252 110 Y C 0.875 176.829 175.900 0.089 0.000 0.950 110 Y CA 0.951 59.125 58.100 0.123 0.000 1.935 110 Y CB -1.379 37.154 38.460 0.122 0.000 1.440 110 Y HN 0.308 nan 8.280 nan 0.000 0.567 111 D N 0.438 120.938 120.400 0.166 0.000 3.239 111 D HA 0.047 4.680 4.640 -0.011 0.000 0.265 111 D C 0.209 176.521 176.300 0.022 0.000 1.442 111 D CA 0.376 54.414 54.000 0.063 0.000 1.178 111 D CB 0.261 41.079 40.800 0.029 0.000 1.198 111 D HN 0.409 nan 8.370 nan 0.000 0.366 112 E N 1.079 121.288 120.200 0.014 0.000 2.259 112 E HA 0.347 4.690 4.350 -0.011 0.000 0.281 112 E C -0.601 175.983 176.600 -0.027 0.000 1.037 112 E CA -0.234 56.137 56.400 -0.048 0.000 0.854 112 E CB 2.604 32.330 29.700 0.043 0.000 1.051 112 E HN -0.017 nan 8.360 nan 0.000 0.409 113 V N 4.065 123.894 119.914 -0.141 0.000 2.555 113 V HA 0.322 4.435 4.120 -0.011 0.000 0.302 113 V C -1.125 174.838 176.094 -0.218 0.000 1.038 113 V CA -0.807 61.496 62.300 0.006 0.000 0.887 113 V CB 0.888 32.837 31.823 0.210 0.000 0.991 113 V HN 0.542 nan 8.190 nan 0.000 0.434 114 Y N 3.867 124.212 120.300 0.075 0.000 2.361 114 Y HA 0.612 5.155 4.550 -0.011 0.000 0.337 114 Y C 0.008 175.901 175.900 -0.011 0.000 0.965 114 Y CA -0.846 57.265 58.100 0.018 0.000 1.091 114 Y CB 1.723 40.147 38.460 -0.060 0.000 1.182 114 Y HN 0.366 nan 8.280 nan 0.000 0.450 115 I N 5.366 125.990 120.570 0.090 0.000 2.339 115 I HA 0.353 4.516 4.170 -0.011 0.000 0.290 115 I C -0.410 175.541 176.117 -0.277 0.000 0.994 115 I CA -0.668 60.565 61.300 -0.111 0.000 1.191 115 I CB 1.386 39.321 38.000 -0.107 0.000 1.343 115 I HN 0.551 nan 8.210 nan 0.000 0.458 116 I N 7.240 127.637 120.570 -0.289 0.000 2.322 116 I HA 0.236 4.400 4.170 -0.011 0.000 0.292 116 I C -0.558 175.448 176.117 -0.185 0.000 1.060 116 I CA -0.177 60.984 61.300 -0.232 0.000 1.309 116 I CB 0.127 37.988 38.000 -0.232 0.000 1.415 116 I HN 0.406 nan 8.210 nan 0.000 0.492 117 Y N 3.970 124.358 120.300 0.147 0.000 2.549 117 Y HA 0.302 4.845 4.550 -0.012 0.000 0.339 117 Y C 0.537 176.589 175.900 0.252 0.000 1.053 117 Y CA -1.218 56.995 58.100 0.188 0.000 1.105 117 Y CB 1.308 39.865 38.460 0.162 0.000 1.258 117 Y HN 0.544 nan 8.280 nan 0.000 0.478 118 E N 0.753 121.194 120.200 0.402 0.000 2.418 118 E HA -0.075 4.269 4.350 -0.011 0.000 0.261 118 E C -1.434 175.330 176.600 0.273 0.000 1.070 118 E CA -0.419 56.143 56.400 0.270 0.000 0.931 118 E CB 0.611 30.406 29.700 0.158 0.000 0.954 118 E HN 0.595 nan 8.360 nan 0.000 0.439 119 Y N 3.760 124.106 120.300 0.078 0.000 2.383 119 Y HA 0.177 4.720 4.550 -0.011 0.000 0.344 119 Y C -0.514 175.400 175.900 0.024 0.000 0.986 119 Y CA -1.331 56.811 58.100 0.070 0.000 1.175 119 Y CB 0.842 39.360 38.460 0.097 0.000 1.152 119 Y HN 0.462 nan 8.280 nan 0.000 0.511 120 M N 6.333 125.748 119.600 -0.310 0.000 2.435 120 M HA 0.146 4.619 4.480 -0.011 0.000 0.344 120 M C 0.645 176.550 176.300 -0.657 0.000 1.329 120 M CA -0.034 55.042 55.300 -0.373 0.000 1.320 120 M CB 0.333 32.830 32.600 -0.172 0.000 1.309 120 M HN 0.705 nan 8.290 nan 0.000 0.451 121 E N 1.183 120.878 120.200 -0.842 0.000 2.333 121 E HA -0.187 4.156 4.350 -0.011 0.000 0.200 121 E C 0.597 177.052 176.600 -0.242 0.000 1.010 121 E CA 1.214 57.150 56.400 -0.772 0.000 0.841 121 E CB -0.198 29.150 29.700 -0.587 0.000 0.757 121 E HN 0.645 nan 8.360 nan 0.000 0.508 122 N N 0.536 119.121 118.700 -0.192 0.000 2.279 122 N HA -0.001 4.732 4.740 -0.011 0.000 0.226 122 N C -0.805 174.682 175.510 -0.038 0.000 1.126 122 N CA -0.201 52.820 53.050 -0.048 0.000 0.846 122 N CB 0.390 38.853 38.487 -0.040 0.000 1.050 122 N HN 0.020 nan 8.380 nan 0.000 0.502 123 D N -0.149 120.216 120.400 -0.057 0.000 3.292 123 D HA -0.252 4.382 4.640 -0.011 0.000 0.175 123 D C 0.376 176.660 176.300 -0.026 0.000 1.192 123 D CA 1.464 55.453 54.000 -0.017 0.000 1.026 123 D CB -1.061 39.752 40.800 0.021 0.000 0.538 123 D HN 0.331 nan 8.370 nan 0.000 0.566 124 S N -0.295 115.398 115.700 -0.012 0.000 2.645 124 S HA 0.332 4.795 4.470 -0.011 0.000 0.266 124 S C 1.561 176.160 174.600 -0.002 0.000 1.258 124 S CA -0.876 57.316 58.200 -0.013 0.000 0.990 124 S CB 1.213 64.411 63.200 -0.004 0.000 0.967 124 S HN 0.438 nan 8.310 nan 0.000 0.556 125 I N 0.138 120.708 120.570 -0.001 0.000 2.163 125 I HA 0.083 4.246 4.170 -0.011 0.000 0.243 125 I C 0.759 176.892 176.117 0.027 0.000 1.085 125 I CA 1.389 62.698 61.300 0.015 0.000 1.347 125 I CB -0.985 37.005 38.000 -0.016 0.000 1.044 125 I HN 0.588 nan 8.210 nan 0.000 0.408 126 L N -1.301 119.937 121.223 0.027 0.000 2.415 126 L HA 0.339 4.672 4.340 -0.011 0.000 0.256 126 L C -0.599 176.287 176.870 0.027 0.000 1.010 126 L CA -0.793 54.068 54.840 0.034 0.000 0.826 126 L CB 2.294 44.411 42.059 0.097 0.000 1.405 126 L HN -0.253 nan 8.230 nan 0.000 0.410 127 K N 0.900 121.155 120.400 -0.243 0.000 2.207 127 K HA 0.537 4.850 4.320 -0.011 0.000 0.255 127 K C -1.380 174.959 176.600 -0.437 0.000 0.941 127 K CA -0.271 55.777 56.287 -0.398 0.000 0.825 127 K CB 1.950 34.038 32.500 -0.687 0.000 1.119 127 K HN 0.260 nan 8.250 nan 0.000 0.430 128 F N 2.440 122.208 119.950 -0.305 0.000 2.421 128 F HA 0.366 4.886 4.527 -0.011 0.000 0.337 128 F C -0.562 175.201 175.800 -0.061 0.000 1.105 128 F CA -0.108 57.682 58.000 -0.351 0.000 1.049 128 F CB 1.065 39.753 39.000 -0.521 0.000 1.139 128 F HN 0.427 nan 8.300 nan 0.000 0.479 129 D N 5.807 125.853 120.400 -0.589 0.000 2.362 129 D HA 0.106 4.739 4.640 -0.011 0.000 0.232 129 D C -0.116 175.609 176.300 -0.958 0.000 1.329 129 D CA 0.067 53.792 54.000 -0.459 0.000 0.944 129 D CB 0.603 41.347 40.800 -0.093 0.000 1.471 129 D HN 0.897 nan 8.370 nan 0.000 0.533 130 E N 0.718 120.367 120.200 -0.919 0.000 3.904 130 E HA -0.298 4.045 4.350 -0.011 0.000 0.316 130 E C -0.716 175.463 176.600 -0.701 0.000 0.643 130 E CA 1.703 57.698 56.400 -0.675 0.000 1.129 130 E CB -0.936 28.428 29.700 -0.561 0.000 1.635 130 E HN 0.664 nan 8.360 nan 0.000 0.424 131 Y N -3.529 116.214 120.300 -0.928 0.000 2.810 131 Y HA 0.559 5.102 4.550 -0.012 0.000 0.355 131 Y C -1.006 174.622 175.900 -0.453 0.000 1.211 131 Y CA -1.789 56.041 58.100 -0.450 0.000 1.112 131 Y CB 0.206 38.844 38.460 0.297 0.000 1.383 131 Y HN -0.160 nan 8.280 nan 0.000 0.458 132 F N 2.802 122.937 119.950 0.309 0.000 2.384 132 F HA 0.676 5.197 4.527 -0.011 0.000 0.338 132 F C -0.034 175.882 175.800 0.193 0.000 1.103 132 F CA -0.278 57.838 58.000 0.194 0.000 1.157 132 F CB 0.889 39.984 39.000 0.159 0.000 1.167 132 F HN 0.496 nan 8.300 nan 0.000 0.529 133 F N -0.585 119.502 119.950 0.228 0.000 2.662 133 F HA 0.645 5.165 4.527 -0.011 0.000 0.312 133 F C -0.698 175.158 175.800 0.093 0.000 1.113 133 F CA -1.103 56.946 58.000 0.081 0.000 0.951 133 F CB 0.365 39.454 39.000 0.148 0.000 1.344 133 F HN 0.158 nan 8.300 nan 0.000 0.462 134 V N 0.909 120.938 119.914 0.192 0.000 2.300 134 V HA -0.004 4.109 4.120 -0.011 0.000 0.241 134 V C 1.276 177.489 176.094 0.198 0.000 1.034 134 V CA 1.599 63.975 62.300 0.126 0.000 1.021 134 V CB -0.120 31.786 31.823 0.138 0.000 0.662 134 V HN 0.898 nan 8.190 nan 0.000 0.458 135 L N -2.180 119.249 121.223 0.343 0.000 2.758 135 L HA 0.379 4.712 4.340 -0.011 0.000 0.234 135 L C -0.124 176.976 176.870 0.384 0.000 1.049 135 L CA 0.311 55.341 54.840 0.317 0.000 0.908 135 L CB 1.020 43.161 42.059 0.137 0.000 1.362 135 L HN 0.312 nan 8.230 nan 0.000 0.499 136 D N -1.507 119.065 120.400 0.288 0.000 2.559 136 D HA 0.211 4.845 4.640 -0.011 0.000 0.250 136 D C 0.098 176.287 176.300 -0.185 0.000 1.135 136 D CA -0.288 53.722 54.000 0.016 0.000 0.955 136 D CB 1.933 42.826 40.800 0.156 0.000 1.442 136 D HN -0.103 nan 8.370 nan 0.000 0.471 137 K N 0.065 120.285 120.400 -0.299 0.000 2.262 137 K HA 0.102 4.415 4.320 -0.011 0.000 0.200 137 K C 1.136 177.707 176.600 -0.047 0.000 1.049 137 K CA 0.949 57.151 56.287 -0.143 0.000 0.979 137 K CB 0.027 32.437 32.500 -0.151 0.000 0.773 137 K HN 0.065 nan 8.250 nan 0.000 0.474 138 N N -0.119 118.514 118.700 -0.110 0.000 2.290 138 N HA -0.025 4.708 4.740 -0.011 0.000 0.179 138 N C -0.684 174.673 175.510 -0.255 0.000 1.016 138 N CA 0.546 53.473 53.050 -0.206 0.000 0.871 138 N CB 0.116 38.415 38.487 -0.313 0.000 0.987 138 N HN 0.279 nan 8.380 nan 0.000 0.431 139 Y N 0.378 120.676 120.300 -0.002 0.000 2.425 139 Y HA 0.211 4.755 4.550 -0.011 0.000 0.347 139 Y C 0.220 176.132 175.900 0.019 0.000 0.976 139 Y CA -0.686 57.422 58.100 0.013 0.000 1.190 139 Y CB 0.913 39.381 38.460 0.014 0.000 1.136 139 Y HN -0.083 nan 8.280 nan 0.000 0.517 140 T N 0.598 115.242 114.554 0.150 0.000 3.145 140 T HA 0.338 4.681 4.350 -0.011 0.000 0.362 140 T C -0.387 174.282 174.700 -0.052 0.000 1.340 140 T CA -0.753 61.368 62.100 0.034 0.000 1.069 140 T CB -0.360 68.569 68.868 0.102 0.000 1.129 140 T HN 0.688 nan 8.240 nan 0.000 0.585 141 C N 4.678 123.935 119.300 -0.071 0.000 2.366 141 C HA 0.832 5.285 4.460 -0.011 0.000 0.345 141 C C -0.583 174.272 174.990 -0.225 0.000 1.209 141 C CA -1.056 57.943 59.018 -0.032 0.000 2.050 141 C CB -0.703 27.081 27.740 0.073 0.000 2.359 141 C HN 0.795 nan 8.230 nan 0.000 0.527 142 F N 4.786 124.744 119.950 0.013 0.000 2.420 142 F HA 0.510 5.030 4.527 -0.012 0.000 0.342 142 F C 0.727 176.505 175.800 -0.037 0.000 1.113 142 F CA -0.616 57.364 58.000 -0.033 0.000 1.059 142 F CB 0.930 39.884 39.000 -0.078 0.000 1.128 142 F HN 0.437 nan 8.300 nan 0.000 0.475 143 I N 5.564 126.185 120.570 0.085 0.000 2.742 143 I HA -0.003 4.160 4.170 -0.011 0.000 0.287 143 I C -1.999 174.029 176.117 -0.147 0.000 1.186 143 I CA -1.403 59.835 61.300 -0.104 0.000 1.417 143 I CB -0.111 37.783 38.000 -0.175 0.000 1.377 143 I HN 0.301 nan 8.210 nan 0.000 0.556 144 P HA 0.028 nan 4.420 nan 0.000 0.267 144 P C 0.732 177.887 177.300 -0.241 0.000 1.200 144 P CA -0.143 62.837 63.100 -0.201 0.000 0.772 144 P CB 0.812 32.401 31.700 -0.185 0.000 0.855 145 I N 1.950 122.382 120.570 -0.229 0.000 2.226 145 I HA -0.278 3.885 4.170 -0.011 0.000 0.245 145 I C 2.367 178.299 176.117 -0.307 0.000 1.100 145 I CA 1.488 62.646 61.300 -0.237 0.000 1.374 145 I CB -0.627 37.220 38.000 -0.256 0.000 1.057 145 I HN 0.452 nan 8.210 nan 0.000 0.413 146 Q N -0.449 119.174 119.800 -0.295 0.000 2.248 146 Q HA -0.199 4.134 4.340 -0.011 0.000 0.208 146 Q C 1.937 177.777 176.000 -0.266 0.000 0.984 146 Q CA 2.029 57.659 55.803 -0.288 0.000 0.875 146 Q CB -0.804 27.804 28.738 -0.217 0.000 0.910 146 Q HN 0.427 nan 8.270 nan 0.000 0.433 147 V N 0.875 120.619 119.914 -0.284 0.000 2.685 147 V HA -0.113 4.000 4.120 -0.011 0.000 0.244 147 V C 2.304 178.244 176.094 -0.257 0.000 1.054 147 V CA 0.677 62.794 62.300 -0.305 0.000 1.076 147 V CB -0.321 31.174 31.823 -0.548 0.000 0.725 147 V HN 0.250 nan 8.190 nan 0.000 0.467 148 I N 0.229 120.663 120.570 -0.227 0.000 2.118 148 I HA -0.339 3.825 4.170 -0.011 0.000 0.241 148 I C 2.586 178.658 176.117 -0.076 0.000 1.070 148 I CA 1.861 63.103 61.300 -0.097 0.000 1.327 148 I CB -0.526 37.513 38.000 0.064 0.000 1.034 148 I HN 0.290 nan 8.210 nan 0.000 0.405 149 K N 0.263 120.539 120.400 -0.206 0.000 2.049 149 K HA -0.305 4.008 4.320 -0.011 0.000 0.219 149 K C 2.205 178.737 176.600 -0.114 0.000 1.056 149 K CA 2.346 58.481 56.287 -0.253 0.000 0.946 149 K CB -0.845 31.363 32.500 -0.487 0.000 0.723 149 K HN 0.433 nan 8.250 nan 0.000 0.453 150 C N 0.930 120.154 119.300 -0.126 0.000 2.367 150 C HA -0.169 4.284 4.460 -0.011 0.000 0.276 150 C C 2.686 177.649 174.990 -0.044 0.000 1.195 150 C CA 0.815 59.790 59.018 -0.073 0.000 1.756 150 C CB -0.985 26.714 27.740 -0.068 0.000 2.046 150 C HN 0.413 nan 8.230 nan 0.000 0.453 151 I N 0.597 121.135 120.570 -0.054 0.000 2.145 151 I HA -0.251 3.913 4.170 -0.011 0.000 0.244 151 I C 2.437 178.523 176.117 -0.052 0.000 1.075 151 I CA 1.581 62.853 61.300 -0.046 0.000 1.332 151 I CB -0.508 37.457 38.000 -0.057 0.000 1.033 151 I HN 0.301 nan 8.210 nan 0.000 0.410 152 I N 0.778 121.334 120.570 -0.024 0.000 2.252 152 I HA -0.278 3.885 4.170 -0.011 0.000 0.245 152 I C 2.559 178.679 176.117 0.006 0.000 1.102 152 I CA 1.566 62.864 61.300 -0.003 0.000 1.385 152 I CB -1.072 37.004 38.000 0.126 0.000 1.064 152 I HN 0.337 nan 8.210 nan 0.000 0.414 153 K N 0.519 120.929 120.400 0.017 0.000 2.026 153 K HA -0.190 4.123 4.320 -0.011 0.000 0.208 153 K C 2.397 178.947 176.600 -0.083 0.000 1.048 153 K CA 1.860 58.146 56.287 -0.003 0.000 0.929 153 K CB -0.040 32.454 32.500 -0.010 0.000 0.713 153 K HN 0.061 nan 8.250 nan 0.000 0.439 154 S N -0.040 115.620 115.700 -0.067 0.000 2.368 154 S HA -0.097 4.367 4.470 -0.011 0.000 0.225 154 S C 1.876 176.396 174.600 -0.134 0.000 1.030 154 S CA 1.281 59.446 58.200 -0.058 0.000 0.999 154 S CB -0.136 63.095 63.200 0.052 0.000 0.844 154 S HN 0.242 nan 8.310 nan 0.000 0.459 155 V N 2.047 121.855 119.914 -0.176 0.000 2.358 155 V HA -0.102 4.012 4.120 -0.011 0.000 0.246 155 V C 2.368 178.138 176.094 -0.540 0.000 1.047 155 V CA 1.196 63.295 62.300 -0.334 0.000 1.035 155 V CB -0.641 30.938 31.823 -0.407 0.000 0.658 155 V HN 0.368 nan 8.190 nan 0.000 0.452 156 L N 0.779 121.770 121.223 -0.387 0.000 2.013 156 L HA -0.208 4.126 4.340 -0.011 0.000 0.212 156 L C 2.287 179.094 176.870 -0.105 0.000 1.073 156 L CA 1.917 56.634 54.840 -0.204 0.000 0.753 156 L CB -1.572 40.487 42.059 0.001 0.000 0.890 156 L HN 0.392 nan 8.230 nan 0.000 0.432 157 N N -0.914 117.641 118.700 -0.241 0.000 2.104 157 N HA -0.144 4.589 4.740 -0.011 0.000 0.190 157 N C 1.969 177.388 175.510 -0.151 0.000 1.024 157 N CA 1.450 54.279 53.050 -0.367 0.000 0.853 157 N CB -0.441 37.389 38.487 -1.095 0.000 1.008 157 N HN 0.255 nan 8.380 nan 0.000 0.424 158 S N 0.552 116.211 115.700 -0.067 0.000 2.359 158 S HA -0.054 4.410 4.470 -0.011 0.000 0.224 158 S C 1.862 176.633 174.600 0.285 0.000 1.035 158 S CA 0.827 59.136 58.200 0.181 0.000 1.018 158 S CB -0.495 62.801 63.200 0.161 0.000 0.876 158 S HN 0.355 nan 8.310 nan 0.000 0.448 159 F N 1.692 121.623 119.950 -0.031 0.000 2.126 159 F HA -0.178 4.343 4.527 -0.009 0.000 0.299 159 F C 2.858 178.547 175.800 -0.185 0.000 1.096 159 F CA 0.708 58.563 58.000 -0.242 0.000 1.255 159 F CB -0.406 38.585 39.000 -0.015 0.000 0.997 159 F HN 0.185 nan 8.300 nan 0.000 0.479 160 S N -0.529 115.302 115.700 0.219 0.000 2.370 160 S HA -0.277 4.186 4.470 -0.011 0.000 0.226 160 S C 1.600 176.309 174.600 0.182 0.000 1.033 160 S CA 1.561 59.871 58.200 0.185 0.000 1.011 160 S CB -0.635 62.648 63.200 0.138 0.000 0.852 160 S HN 0.469 nan 8.310 nan 0.000 0.457 161 Y N 2.691 123.042 120.300 0.085 0.000 2.184 161 Y HA -0.037 4.508 4.550 -0.007 0.000 0.290 161 Y C 2.005 177.946 175.900 0.069 0.000 1.129 161 Y CA 1.420 59.578 58.100 0.096 0.000 1.144 161 Y CB -0.414 38.129 38.460 0.138 0.000 0.995 161 Y HN 0.320 nan 8.280 nan 0.000 0.513 162 I N -1.933 118.643 120.570 0.010 0.000 2.202 162 I HA -0.223 3.940 4.170 -0.011 0.000 0.242 162 I C 2.113 178.179 176.117 -0.085 0.000 1.091 162 I CA 1.637 62.868 61.300 -0.114 0.000 1.368 162 I CB -0.892 37.133 38.000 0.042 0.000 1.058 162 I HN 0.107 nan 8.210 nan 0.000 0.410 163 H N 1.737 120.820 119.070 0.022 0.000 2.276 163 H HA -0.007 4.543 4.556 -0.011 0.000 0.301 163 H C 2.027 177.347 175.328 -0.013 0.000 1.073 163 H CA 1.813 57.858 56.048 -0.005 0.000 1.311 163 H CB -0.712 29.050 29.762 0.001 0.000 1.379 163 H HN 0.430 nan 8.280 nan 0.000 0.494 164 N N 0.634 119.410 118.700 0.127 0.000 2.220 164 N HA -0.067 4.666 4.740 -0.011 0.000 0.182 164 N C 1.924 177.439 175.510 0.008 0.000 1.023 164 N CA 0.683 53.778 53.050 0.075 0.000 0.856 164 N CB 0.039 38.585 38.487 0.098 0.000 0.997 164 N HN 0.499 nan 8.380 nan 0.000 0.429 165 E N 0.382 120.543 120.200 -0.066 0.000 2.060 165 E HA 0.061 4.404 4.350 -0.011 0.000 0.189 165 E C 1.472 177.960 176.600 -0.187 0.000 0.974 165 E CA 0.680 57.006 56.400 -0.124 0.000 0.808 165 E CB 0.268 29.880 29.700 -0.148 0.000 0.768 165 E HN 0.074 nan 8.360 nan 0.000 0.453 166 K N 0.309 120.521 120.400 -0.313 0.000 2.334 166 K HA 0.045 4.358 4.320 -0.011 0.000 0.195 166 K C 0.287 176.877 176.600 -0.016 0.000 1.045 166 K CA 0.160 56.318 56.287 -0.216 0.000 1.004 166 K CB 0.195 32.460 32.500 -0.392 0.000 0.837 166 K HN 0.010 nan 8.250 nan 0.000 0.510 167 N N 0.767 119.464 118.700 -0.005 0.000 2.756 167 N HA -0.172 4.561 4.740 -0.011 0.000 0.248 167 N C -1.311 174.251 175.510 0.086 0.000 1.062 167 N CA 0.330 53.425 53.050 0.076 0.000 0.696 167 N CB -1.357 37.190 38.487 0.099 0.000 0.946 167 N HN 0.164 nan 8.380 nan 0.000 0.548 168 I N -0.197 120.371 120.570 -0.003 0.000 2.509 168 I HA 0.350 4.513 4.170 -0.011 0.000 0.293 168 I C 0.189 176.338 176.117 0.054 0.000 1.020 168 I CA -0.991 60.241 61.300 -0.113 0.000 1.088 168 I CB 1.826 39.657 38.000 -0.282 0.000 1.267 168 I HN 0.231 nan 8.210 nan 0.000 0.430 169 C N 5.221 124.550 119.300 0.048 0.000 2.329 169 C HA 0.327 4.780 4.460 -0.011 0.000 0.329 169 C C 1.522 176.606 174.990 0.158 0.000 1.275 169 C CA -0.194 58.909 59.018 0.141 0.000 1.726 169 C CB 0.186 27.986 27.740 0.101 0.000 2.291 169 C HN 0.973 nan 8.230 nan 0.000 0.514 170 H N 2.695 121.846 119.070 0.135 0.000 2.343 170 H HA 0.129 4.677 4.556 -0.012 0.000 0.303 170 H C 1.396 176.805 175.328 0.135 0.000 1.068 170 H CA 1.720 57.871 56.048 0.172 0.000 1.359 170 H CB 0.005 29.879 29.762 0.187 0.000 1.402 170 H HN 0.817 nan 8.280 nan 0.000 0.515 171 R N -0.200 120.510 120.500 0.349 0.000 3.770 171 R HA -0.185 4.149 4.340 -0.011 0.000 0.305 171 R C -0.855 175.634 176.300 0.315 0.000 1.184 171 R CA 0.871 57.140 56.100 0.282 0.000 0.823 171 R CB -1.537 28.888 30.300 0.209 0.000 1.285 171 R HN 0.543 nan 8.270 nan 0.000 0.499 172 D N -1.085 119.567 120.400 0.419 0.000 3.333 172 D HA 0.037 4.670 4.640 -0.011 0.000 0.281 172 D C -0.639 175.658 176.300 -0.006 0.000 1.578 172 D CA -0.063 54.085 54.000 0.247 0.000 0.857 172 D CB 0.488 41.449 40.800 0.268 0.000 1.603 172 D HN -0.010 nan 8.370 nan 0.000 0.508 173 V N 1.608 121.430 119.914 -0.154 0.000 2.493 173 V HA 0.219 4.332 4.120 -0.011 0.000 0.292 173 V C 0.501 176.399 176.094 -0.326 0.000 1.016 173 V CA 0.712 62.836 62.300 -0.295 0.000 1.097 173 V CB 0.775 32.578 31.823 -0.032 0.000 0.947 173 V HN 0.101 nan 8.190 nan 0.000 0.479 174 K N 5.127 125.304 120.400 -0.373 0.000 2.562 174 K HA 0.362 4.675 4.320 -0.011 0.000 0.267 174 K C -2.261 174.200 176.600 -0.231 0.000 0.938 174 K CA -1.566 54.395 56.287 -0.542 0.000 0.840 174 K CB 2.685 34.822 32.500 -0.605 0.000 1.390 174 K HN 0.134 nan 8.250 nan 0.000 0.428 175 P HA -0.230 nan 4.420 nan 0.000 0.218 175 P C 0.569 177.863 177.300 -0.010 0.000 1.152 175 P CA 1.516 64.593 63.100 -0.037 0.000 0.857 175 P CB 0.264 31.978 31.700 0.024 0.000 0.787 176 S N -0.871 114.830 115.700 0.001 0.000 2.383 176 S HA -0.143 4.320 4.470 -0.011 0.000 0.229 176 S C 1.490 176.062 174.600 -0.047 0.000 1.030 176 S CA 1.372 59.567 58.200 -0.008 0.000 1.002 176 S CB -0.846 62.342 63.200 -0.019 0.000 0.829 176 S HN 0.274 nan 8.310 nan 0.000 0.467 177 N N 0.645 119.294 118.700 -0.086 0.000 2.336 177 N HA 0.241 4.974 4.740 -0.011 0.000 0.189 177 N C -0.236 175.212 175.510 -0.104 0.000 1.113 177 N CA 0.237 53.231 53.050 -0.093 0.000 0.858 177 N CB 0.181 38.616 38.487 -0.087 0.000 0.970 177 N HN 0.409 nan 8.380 nan 0.000 0.471 178 I N 1.964 122.478 120.570 -0.093 0.000 2.307 178 I HA 0.227 4.390 4.170 -0.011 0.000 0.287 178 I C -0.266 175.817 176.117 -0.058 0.000 1.054 178 I CA -0.265 60.986 61.300 -0.083 0.000 1.218 178 I CB 0.690 38.636 38.000 -0.090 0.000 1.398 178 I HN -0.280 nan 8.210 nan 0.000 0.475 179 L N 6.350 127.537 121.223 -0.059 0.000 2.344 179 L HA 0.670 5.003 4.340 -0.011 0.000 0.272 179 L C -0.299 176.541 176.870 -0.050 0.000 1.035 179 L CA -0.577 54.229 54.840 -0.056 0.000 0.807 179 L CB 1.965 43.979 42.059 -0.074 0.000 1.237 179 L HN 0.587 nan 8.230 nan 0.000 0.442 180 M N 2.042 121.608 119.600 -0.057 0.000 2.386 180 M HA 0.292 4.765 4.480 -0.011 0.000 0.293 180 M C -1.500 174.734 176.300 -0.109 0.000 1.120 180 M CA -0.640 54.628 55.300 -0.053 0.000 0.909 180 M CB 2.365 34.961 32.600 -0.008 0.000 1.661 180 M HN 0.726 nan 8.290 nan 0.000 0.452 181 D N 3.193 123.518 120.400 -0.125 0.000 2.560 181 D HA 0.246 4.880 4.640 -0.011 0.000 0.277 181 D C 0.113 176.283 176.300 -0.215 0.000 1.194 181 D CA -0.325 53.551 54.000 -0.206 0.000 1.092 181 D CB 0.380 41.064 40.800 -0.194 0.000 1.169 181 D HN 0.701 nan 8.370 nan 0.000 0.607 182 K N -1.283 118.927 120.400 -0.318 0.000 2.404 182 K HA 0.207 4.521 4.320 -0.011 0.000 0.194 182 K C 0.368 176.863 176.600 -0.175 0.000 1.023 182 K CA 0.072 56.156 56.287 -0.339 0.000 1.094 182 K CB -0.285 31.764 32.500 -0.752 0.000 0.841 182 K HN 0.217 nan 8.250 nan 0.000 0.523 183 N N 0.295 118.916 118.700 -0.131 0.000 2.322 183 N HA 0.057 4.791 4.740 -0.011 0.000 0.181 183 N C -0.206 175.278 175.510 -0.043 0.000 1.088 183 N CA -0.088 52.912 53.050 -0.083 0.000 0.885 183 N CB 1.030 39.465 38.487 -0.087 0.000 1.013 183 N HN 0.279 nan 8.380 nan 0.000 0.472 184 G N 0.590 109.374 108.800 -0.026 0.000 2.675 184 G HA2 0.429 4.382 3.960 -0.011 0.000 0.297 184 G HA3 0.429 4.382 3.960 -0.011 0.000 0.297 184 G C -0.594 174.296 174.900 -0.017 0.000 1.399 184 G CA -0.492 44.589 45.100 -0.033 0.000 0.981 184 G HN 0.045 nan 8.290 nan 0.000 0.519 185 R N 0.595 121.073 120.500 -0.037 0.000 2.546 185 R HA 0.638 4.971 4.340 -0.011 0.000 0.266 185 R C -0.661 175.631 176.300 -0.012 0.000 1.086 185 R CA -0.578 55.508 56.100 -0.022 0.000 1.160 185 R CB 1.901 32.171 30.300 -0.050 0.000 1.138 185 R HN 0.288 nan 8.270 nan 0.000 0.567 186 V N 2.024 121.947 119.914 0.015 0.000 2.577 186 V HA 0.325 4.438 4.120 -0.011 0.000 0.303 186 V C -0.841 175.273 176.094 0.034 0.000 1.042 186 V CA -0.711 61.596 62.300 0.012 0.000 0.872 186 V CB 1.822 33.652 31.823 0.011 0.000 0.998 186 V HN 0.659 nan 8.190 nan 0.000 0.423 187 K N 4.381 124.784 120.400 0.004 0.000 2.397 187 K HA 0.569 4.882 4.320 -0.011 0.000 0.253 187 K C -1.123 175.474 176.600 -0.005 0.000 0.932 187 K CA -0.960 55.339 56.287 0.020 0.000 0.795 187 K CB 2.816 35.313 32.500 -0.004 0.000 1.159 187 K HN 0.451 nan 8.250 nan 0.000 0.424 188 L N 2.557 123.799 121.223 0.031 0.000 2.416 188 L HA 0.187 4.520 4.340 -0.011 0.000 0.272 188 L C -0.143 176.695 176.870 -0.052 0.000 1.161 188 L CA 0.938 55.782 54.840 0.006 0.000 0.845 188 L CB 0.699 42.818 42.059 0.100 0.000 1.119 188 L HN 0.863 nan 8.230 nan 0.000 0.464 189 S N 2.533 118.131 115.700 -0.170 0.000 2.720 189 S HA 0.608 5.071 4.470 -0.011 0.000 0.287 189 S C -0.822 173.490 174.600 -0.480 0.000 1.168 189 S CA -0.597 57.378 58.200 -0.375 0.000 0.832 189 S CB 1.313 64.350 63.200 -0.272 0.000 1.166 189 S HN 0.848 nan 8.310 nan 0.000 0.493 190 D N -0.281 119.804 120.400 -0.525 0.000 4.621 190 D HA -0.152 4.481 4.640 -0.011 0.000 0.241 190 D C -0.908 175.065 176.300 -0.544 0.000 1.065 190 D CA 0.422 54.231 54.000 -0.318 0.000 1.247 190 D CB -1.173 39.569 40.800 -0.096 0.000 0.793 190 D HN 0.563 nan 8.370 nan 0.000 0.391 191 F N 0.755 120.672 119.950 -0.055 0.000 2.668 191 F HA 0.329 4.850 4.527 -0.011 0.000 0.297 191 F C 2.240 177.974 175.800 -0.110 0.000 1.124 191 F CA 0.027 57.910 58.000 -0.194 0.000 1.353 191 F CB 0.791 39.711 39.000 -0.134 0.000 0.992 191 F HN 0.382 nan 8.300 nan 0.000 0.524 192 G N -0.322 108.528 108.800 0.083 0.000 2.559 192 G HA2 -0.118 3.835 3.960 -0.011 0.000 0.216 192 G HA3 -0.118 3.835 3.960 -0.011 0.000 0.216 192 G C 1.401 176.342 174.900 0.070 0.000 1.126 192 G CA 0.607 45.775 45.100 0.114 0.000 0.778 192 G HN 0.226 nan 8.290 nan 0.000 0.543 193 E N 0.192 120.419 120.200 0.046 0.000 2.562 193 E HA 0.137 4.481 4.350 -0.011 0.000 0.214 193 E C 0.440 177.064 176.600 0.040 0.000 0.979 193 E CA -0.072 56.365 56.400 0.062 0.000 1.002 193 E CB 0.707 30.473 29.700 0.111 0.000 1.048 193 E HN 0.162 nan 8.360 nan 0.000 0.488 194 S N 1.976 117.675 115.700 -0.001 0.000 2.585 194 S HA 0.219 4.682 4.470 -0.011 0.000 0.273 194 S C 0.309 174.870 174.600 -0.065 0.000 1.339 194 S CA -0.095 58.093 58.200 -0.020 0.000 1.028 194 S CB 0.734 63.935 63.200 0.001 0.000 0.906 194 S HN 0.204 nan 8.310 nan 0.000 0.528 195 E N 0.506 120.649 120.200 -0.096 0.000 2.423 195 E HA 0.350 4.694 4.350 -0.011 0.000 0.280 195 E C -1.763 174.739 176.600 -0.164 0.000 1.030 195 E CA -0.935 55.396 56.400 -0.114 0.000 0.812 195 E CB 0.538 30.235 29.700 -0.006 0.000 1.313 195 E HN 0.476 nan 8.360 nan 0.000 0.456 196 Y N 0.927 121.217 120.300 -0.016 0.000 2.309 196 Y HA 0.240 4.783 4.550 -0.011 0.000 0.327 196 Y C 0.901 176.795 175.900 -0.009 0.000 1.172 196 Y CA -0.338 57.751 58.100 -0.018 0.000 1.280 196 Y CB 0.911 39.349 38.460 -0.037 0.000 1.234 196 Y HN 0.228 nan 8.280 nan 0.000 0.512 197 M N 2.601 122.288 119.600 0.146 0.000 2.228 197 M HA 0.322 4.796 4.480 -0.011 0.000 0.326 197 M C -0.868 175.469 176.300 0.062 0.000 1.122 197 M CA -0.502 54.845 55.300 0.078 0.000 1.161 197 M CB 0.739 33.371 32.600 0.053 0.000 1.437 197 M HN 0.272 nan 8.290 nan 0.000 0.465 198 V N 1.933 121.862 119.914 0.024 0.000 2.376 198 V HA 0.165 4.278 4.120 -0.011 0.000 0.287 198 V C -0.799 175.289 176.094 -0.009 0.000 1.015 198 V CA -0.521 61.781 62.300 0.003 0.000 0.834 198 V CB 1.268 33.085 31.823 -0.011 0.000 1.001 198 V HN 0.944 nan 8.190 nan 0.000 0.428 199 D N 4.667 125.062 120.400 -0.008 0.000 2.686 199 D HA -0.184 4.449 4.640 -0.011 0.000 0.235 199 D C 0.903 177.196 176.300 -0.013 0.000 1.160 199 D CA 0.986 54.979 54.000 -0.012 0.000 0.645 199 D CB -0.577 40.211 40.800 -0.020 0.000 1.039 199 D HN 0.769 nan 8.370 nan 0.000 0.423 200 K N -3.037 117.360 120.400 -0.005 0.000 3.500 200 K HA -0.210 4.103 4.320 -0.011 0.000 0.313 200 K C 0.200 176.791 176.600 -0.015 0.000 1.338 200 K CA 1.234 57.513 56.287 -0.012 0.000 0.963 200 K CB -1.003 31.484 32.500 -0.022 0.000 1.267 200 K HN 0.470 nan 8.250 nan 0.000 0.448 201 K N 0.413 120.808 120.400 -0.009 0.000 2.400 201 K HA 0.717 5.030 4.320 -0.011 0.000 0.246 201 K C 0.452 177.053 176.600 0.002 0.000 0.995 201 K CA -0.919 55.363 56.287 -0.008 0.000 0.840 201 K CB 2.020 34.496 32.500 -0.040 0.000 1.293 201 K HN 0.129 nan 8.250 nan 0.000 0.445 202 I N -2.277 118.302 120.570 0.016 0.000 2.969 202 I HA 0.513 4.676 4.170 -0.011 0.000 0.307 202 I C -1.210 174.883 176.117 -0.039 0.000 1.149 202 I CA -1.219 60.098 61.300 0.028 0.000 1.008 202 I CB 2.164 40.227 38.000 0.105 0.000 1.232 202 I HN 0.262 nan 8.210 nan 0.000 0.435 203 K N 2.457 122.827 120.400 -0.051 0.000 2.293 203 K HA 0.602 4.915 4.320 -0.011 0.000 0.267 203 K C 0.127 176.689 176.600 -0.063 0.000 1.010 203 K CA -0.322 55.894 56.287 -0.117 0.000 0.875 203 K CB 1.917 34.347 32.500 -0.116 0.000 1.106 203 K HN 0.866 nan 8.250 nan 0.000 0.450 204 G N -0.128 108.648 108.800 -0.040 0.000 2.882 204 G HA2 0.149 4.102 3.960 -0.011 0.000 0.164 204 G HA3 0.149 4.102 3.960 -0.011 0.000 0.164 204 G C 0.038 174.688 174.900 -0.418 0.000 1.429 204 G CA -0.138 44.793 45.100 -0.281 0.000 1.059 204 G HN 0.567 nan 8.290 nan 0.000 0.581 205 S N -1.554 113.622 115.700 -0.873 0.000 3.749 205 S HA -0.201 4.263 4.470 -0.011 0.000 0.348 205 S C 0.236 174.779 174.600 -0.096 0.000 1.045 205 S CA 1.480 59.409 58.200 -0.452 0.000 1.051 205 S CB -1.063 61.969 63.200 -0.281 0.000 0.898 205 S HN 1.038 nan 8.310 nan 0.000 0.472 206 R N -0.145 120.367 120.500 0.020 0.000 2.548 206 R HA 0.623 4.956 4.340 -0.011 0.000 0.280 206 R C 0.421 176.886 176.300 0.276 0.000 1.061 206 R CA 0.171 56.367 56.100 0.160 0.000 0.915 206 R CB 1.178 31.532 30.300 0.089 0.000 1.210 206 R HN 0.888 nan 8.270 nan 0.000 0.442 207 G N 1.209 110.178 108.800 0.282 0.000 2.233 207 G HA2 -0.027 3.926 3.960 -0.011 0.000 0.162 207 G HA3 -0.027 3.926 3.960 -0.011 0.000 0.162 207 G C -1.407 173.639 174.900 0.244 0.000 1.327 207 G CA -0.420 44.839 45.100 0.265 0.000 1.187 207 G HN 0.530 nan 8.290 nan 0.000 0.479 208 T N 1.370 116.080 114.554 0.261 0.000 2.786 208 T HA 0.522 4.865 4.350 -0.011 0.000 0.283 208 T C 0.825 175.800 174.700 0.458 0.000 0.992 208 T CA -0.345 61.888 62.100 0.221 0.000 0.954 208 T CB 1.217 70.182 68.868 0.161 0.000 0.934 208 T HN 0.404 nan 8.240 nan 0.000 0.440 209 Y N 2.353 122.881 120.300 0.381 0.000 2.102 209 Y HA -0.204 4.338 4.550 -0.012 0.000 0.280 209 Y C 2.499 178.666 175.900 0.446 0.000 1.178 209 Y CA 1.176 59.562 58.100 0.477 0.000 1.146 209 Y CB -0.614 38.178 38.460 0.554 0.000 0.968 209 Y HN 0.670 nan 8.280 nan 0.000 0.504 210 E N -0.942 119.561 120.200 0.505 0.000 2.472 210 E HA -0.135 4.208 4.350 -0.011 0.000 0.200 210 E C 1.042 177.688 176.600 0.078 0.000 1.046 210 E CA 0.896 57.449 56.400 0.254 0.000 0.871 210 E CB -0.689 29.052 29.700 0.068 0.000 0.806 210 E HN 0.482 nan 8.360 nan 0.000 0.533 211 F N 0.441 120.584 119.950 0.321 0.000 2.678 211 F HA 0.314 4.834 4.527 -0.012 0.000 0.305 211 F C 1.049 177.060 175.800 0.352 0.000 1.090 211 F CA -0.299 57.893 58.000 0.321 0.000 1.272 211 F CB 0.221 39.345 39.000 0.207 0.000 1.060 211 F HN -0.173 nan 8.300 nan 0.000 0.576 212 M N 3.183 122.988 119.600 0.341 0.000 2.217 212 M HA 0.203 4.676 4.480 -0.011 0.000 0.354 212 M C -2.162 173.841 176.300 -0.495 0.000 1.225 212 M CA -1.655 53.565 55.300 -0.133 0.000 1.137 212 M CB 0.545 33.114 32.600 -0.053 0.000 1.576 212 M HN -0.256 nan 8.290 nan 0.000 0.461 213 P HA 0.190 nan 4.420 nan 0.000 0.274 213 P C -2.471 174.248 177.300 -0.968 0.000 1.237 213 P CA -1.375 60.761 63.100 -1.606 0.000 0.793 213 P CB -0.027 30.940 31.700 -1.221 0.000 0.977 214 P HA -0.169 nan 4.420 nan 0.000 0.219 214 P C 1.224 178.455 177.300 -0.115 0.000 1.146 214 P CA 1.524 64.458 63.100 -0.277 0.000 0.808 214 P CB -0.103 31.386 31.700 -0.350 0.000 0.779 215 E N -0.633 119.391 120.200 -0.293 0.000 2.114 215 E HA -0.201 4.142 4.350 -0.011 0.000 0.199 215 E C 1.668 178.138 176.600 -0.216 0.000 1.008 215 E CA 1.162 57.456 56.400 -0.176 0.000 0.810 215 E CB -1.172 28.430 29.700 -0.163 0.000 0.739 215 E HN 0.352 nan 8.360 nan 0.000 0.456 216 F N -0.818 118.628 119.950 -0.841 0.000 2.481 216 F HA -0.154 4.365 4.527 -0.013 0.000 0.297 216 F C 0.715 175.906 175.800 -1.015 0.000 1.095 216 F CA 0.048 57.385 58.000 -1.104 0.000 1.465 216 F CB -0.009 38.213 39.000 -1.297 0.000 1.098 216 F HN 0.031 nan 8.300 nan 0.000 0.585 217 F N -0.831 119.038 119.950 -0.135 0.000 2.698 217 F HA 0.142 4.663 4.527 -0.010 0.000 0.304 217 F C 1.002 176.754 175.800 -0.080 0.000 1.108 217 F CA -0.557 57.360 58.000 -0.139 0.000 1.263 217 F CB -0.298 38.579 39.000 -0.205 0.000 1.013 217 F HN -0.231 nan 8.300 nan 0.000 0.532 218 S N -0.433 115.302 115.700 0.059 0.000 2.748 218 S HA 0.249 4.713 4.470 -0.011 0.000 0.299 218 S C 0.790 175.421 174.600 0.052 0.000 1.119 218 S CA -0.582 57.653 58.200 0.059 0.000 0.997 218 S CB 0.487 63.724 63.200 0.062 0.000 1.223 218 S HN 0.409 nan 8.310 nan 0.000 0.541 219 N N -0.376 118.348 118.700 0.040 0.000 2.322 219 N HA 0.059 4.792 4.740 -0.011 0.000 0.194 219 N C -0.514 175.004 175.510 0.014 0.000 1.126 219 N CA -0.344 52.718 53.050 0.021 0.000 0.845 219 N CB 0.051 38.541 38.487 0.006 0.000 0.976 219 N HN 0.422 nan 8.380 nan 0.000 0.475 220 E N 1.294 121.528 120.200 0.056 0.000 2.390 220 E HA 0.037 4.381 4.350 -0.011 0.000 0.261 220 E C 0.666 177.191 176.600 -0.124 0.000 1.076 220 E CA 0.071 56.471 56.400 -0.001 0.000 0.905 220 E CB 1.581 31.334 29.700 0.089 0.000 0.984 220 E HN 0.373 nan 8.360 nan 0.000 0.427 221 S N -0.263 115.237 115.700 -0.334 0.000 2.575 221 S HA 0.115 4.578 4.470 -0.011 0.000 0.230 221 S C 0.605 174.722 174.600 -0.805 0.000 1.062 221 S CA -0.397 57.522 58.200 -0.469 0.000 0.913 221 S CB 0.523 63.576 63.200 -0.246 0.000 0.837 221 S HN 0.167 nan 8.310 nan 0.000 0.487 222 S N 2.035 117.335 115.700 -0.668 0.000 2.438 222 S HA 0.651 5.114 4.470 -0.011 0.000 0.316 222 S C -1.364 172.903 174.600 -0.555 0.000 1.084 222 S CA -0.665 57.188 58.200 -0.578 0.000 1.107 222 S CB 0.295 63.333 63.200 -0.269 0.000 0.981 222 S HN 0.450 nan 8.310 nan 0.000 0.466 223 Y N 1.216 121.505 120.300 -0.018 0.000 2.420 223 Y HA 0.427 4.972 4.550 -0.008 0.000 0.334 223 Y C 0.512 176.416 175.900 0.007 0.000 1.094 223 Y CA -1.380 56.730 58.100 0.017 0.000 1.126 223 Y CB 0.711 39.236 38.460 0.108 0.000 1.217 223 Y HN 0.546 nan 8.280 nan 0.000 0.462 224 N N 0.685 119.464 118.700 0.131 0.000 2.452 224 N HA 0.135 4.868 4.740 -0.011 0.000 0.266 224 N C 1.115 176.644 175.510 0.031 0.000 1.175 224 N CA 0.497 53.572 53.050 0.042 0.000 0.945 224 N CB 0.901 39.389 38.487 0.002 0.000 1.063 224 N HN 0.927 nan 8.380 nan 0.000 0.472 225 G N 2.794 111.590 108.800 -0.006 0.000 2.418 225 G HA2 -0.256 3.697 3.960 -0.011 0.000 0.217 225 G HA3 -0.256 3.697 3.960 -0.011 0.000 0.217 225 G C 1.372 176.162 174.900 -0.183 0.000 1.158 225 G CA 0.806 45.889 45.100 -0.029 0.000 0.771 225 G HN 0.721 nan 8.290 nan 0.000 0.545 226 A N 1.168 123.770 122.820 -0.363 0.000 1.873 226 A HA -0.082 4.231 4.320 -0.011 0.000 0.218 226 A C 2.353 179.725 177.584 -0.355 0.000 1.193 226 A CA 2.111 53.720 52.037 -0.713 0.000 0.629 226 A CB -0.365 18.284 19.000 -0.585 0.000 0.826 226 A HN 0.243 nan 8.150 nan 0.000 0.447 227 K N -0.240 120.058 120.400 -0.170 0.000 2.209 227 K HA -0.050 4.264 4.320 -0.011 0.000 0.204 227 K C 1.944 178.547 176.600 0.005 0.000 1.048 227 K CA 1.150 57.400 56.287 -0.061 0.000 0.940 227 K CB -0.787 31.692 32.500 -0.035 0.000 0.729 227 K HN 0.383 nan 8.250 nan 0.000 0.451 228 V N 1.955 121.856 119.914 -0.022 0.000 2.307 228 V HA -0.220 3.894 4.120 -0.011 0.000 0.245 228 V C 1.866 178.008 176.094 0.081 0.000 1.045 228 V CA 1.831 64.130 62.300 -0.001 0.000 1.024 228 V CB -0.340 31.495 31.823 0.021 0.000 0.651 228 V HN 0.220 nan 8.190 nan 0.000 0.449 229 D N -0.001 120.396 120.400 -0.004 0.000 2.117 229 D HA -0.130 4.503 4.640 -0.011 0.000 0.197 229 D C 2.150 178.543 176.300 0.155 0.000 0.987 229 D CA 1.189 55.163 54.000 -0.044 0.000 0.829 229 D CB -0.145 40.385 40.800 -0.451 0.000 0.961 229 D HN 0.265 nan 8.370 nan 0.000 0.460 230 I N 0.476 121.137 120.570 0.152 0.000 2.163 230 I HA -0.245 3.918 4.170 -0.011 0.000 0.243 230 I C 2.499 178.857 176.117 0.402 0.000 1.085 230 I CA 0.865 62.378 61.300 0.353 0.000 1.347 230 I CB -1.190 36.879 38.000 0.115 0.000 1.044 230 I HN 0.314 nan 8.210 nan 0.000 0.408 231 W N 2.514 123.888 121.300 0.123 0.000 2.333 231 W HA -0.249 4.404 4.660 -0.011 0.000 0.316 231 W C 2.560 179.169 176.519 0.151 0.000 1.215 231 W CA 2.044 59.451 57.345 0.105 0.000 1.278 231 W CB -0.493 28.967 29.460 -0.000 0.000 1.154 231 W HN 0.093 nan 8.180 nan 0.000 0.486 232 S N 1.408 117.336 115.700 0.380 0.000 2.383 232 S HA -0.242 4.221 4.470 -0.011 0.000 0.229 232 S C 1.712 176.442 174.600 0.216 0.000 1.030 232 S CA 1.620 60.028 58.200 0.346 0.000 1.002 232 S CB -0.846 62.575 63.200 0.369 0.000 0.829 232 S HN 0.266 nan 8.310 nan 0.000 0.467 233 L N 2.072 123.443 121.223 0.246 0.000 2.131 233 L HA 0.033 4.366 4.340 -0.011 0.000 0.210 233 L C 2.229 178.998 176.870 -0.167 0.000 1.092 233 L CA 1.758 56.662 54.840 0.107 0.000 0.759 233 L CB -1.315 40.905 42.059 0.268 0.000 0.903 233 L HN 0.303 nan 8.230 nan 0.000 0.435 234 G N -0.024 108.688 108.800 -0.147 0.000 2.440 234 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.218 234 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.218 234 G C 1.517 176.168 174.900 -0.415 0.000 1.154 234 G CA 1.018 45.885 45.100 -0.388 0.000 0.767 234 G HN 0.376 nan 8.290 nan 0.000 0.552 235 I N 1.017 121.345 120.570 -0.404 0.000 2.226 235 I HA -0.149 4.014 4.170 -0.011 0.000 0.245 235 I C 2.954 178.989 176.117 -0.137 0.000 1.100 235 I CA 0.719 61.810 61.300 -0.350 0.000 1.374 235 I CB -1.456 36.279 38.000 -0.442 0.000 1.057 235 I HN 0.187 nan 8.210 nan 0.000 0.413 236 C N 0.651 119.940 119.300 -0.018 0.000 2.413 236 C HA -0.172 4.282 4.460 -0.011 0.000 0.276 236 C C 2.932 177.817 174.990 -0.175 0.000 1.248 236 C CA 0.459 59.453 59.018 -0.040 0.000 1.742 236 C CB -1.155 26.559 27.740 -0.044 0.000 2.017 236 C HN 0.491 nan 8.230 nan 0.000 0.481 237 L N -0.690 120.352 121.223 -0.300 0.000 2.027 237 L HA -0.170 4.163 4.340 -0.011 0.000 0.206 237 L C 2.512 179.094 176.870 -0.480 0.000 1.074 237 L CA 1.961 56.527 54.840 -0.457 0.000 0.745 237 L CB -0.728 40.892 42.059 -0.731 0.000 0.898 237 L HN 0.425 nan 8.230 nan 0.000 0.433 238 Y N -0.038 119.994 120.300 -0.447 0.000 2.128 238 Y HA -0.295 4.248 4.550 -0.011 0.000 0.284 238 Y C 2.479 178.372 175.900 -0.011 0.000 1.154 238 Y CA 2.111 60.091 58.100 -0.200 0.000 1.149 238 Y CB -0.302 38.029 38.460 -0.216 0.000 0.976 238 Y HN -0.092 nan 8.280 nan 0.000 0.505 239 V N 0.384 120.335 119.914 0.061 0.000 2.332 239 V HA -0.403 3.710 4.120 -0.011 0.000 0.248 239 V C 2.334 178.380 176.094 -0.079 0.000 1.055 239 V CA 2.350 64.602 62.300 -0.080 0.000 1.038 239 V CB -0.586 30.976 31.823 -0.435 0.000 0.651 239 V HN 0.510 nan 8.190 nan 0.000 0.450 240 M N -1.794 117.764 119.600 -0.070 0.000 2.229 240 M HA -0.107 4.366 4.480 -0.011 0.000 0.264 240 M C 2.102 178.511 176.300 0.181 0.000 1.063 240 M CA 1.940 57.255 55.300 0.025 0.000 1.114 240 M CB -0.354 32.256 32.600 0.017 0.000 1.387 240 M HN 0.306 nan 8.290 nan 0.000 0.420 241 F N -1.035 118.803 119.950 -0.187 0.000 2.039 241 F HA -0.240 4.281 4.527 -0.011 0.000 0.294 241 F C 1.353 176.885 175.800 -0.447 0.000 1.130 241 F CA 0.894 58.636 58.000 -0.431 0.000 1.189 241 F CB -0.064 38.501 39.000 -0.724 0.000 0.983 241 F HN 0.059 nan 8.300 nan 0.000 0.471 242 Y N -0.982 119.399 120.300 0.135 0.000 2.584 242 Y HA 0.231 4.774 4.550 -0.012 0.000 0.254 242 Y C 0.314 176.413 175.900 0.332 0.000 1.177 242 Y CA -0.631 57.593 58.100 0.206 0.000 1.216 242 Y CB -0.522 38.003 38.460 0.109 0.000 1.172 242 Y HN 0.036 nan 8.280 nan 0.000 0.529 243 N N 0.583 119.473 118.700 0.316 0.000 2.708 243 N HA -0.178 4.555 4.740 -0.011 0.000 0.249 243 N C -0.863 174.840 175.510 0.322 0.000 1.097 243 N CA 0.830 53.958 53.050 0.129 0.000 0.710 243 N CB -1.173 37.137 38.487 -0.295 0.000 1.032 243 N HN 0.290 nan 8.380 nan 0.000 0.551 244 V N -1.166 118.988 119.914 0.400 0.000 3.178 244 V HA 0.484 4.597 4.120 -0.011 0.000 0.302 244 V C -0.464 175.883 176.094 0.420 0.000 1.262 244 V CA -0.849 61.753 62.300 0.504 0.000 1.030 244 V CB 2.586 34.660 31.823 0.418 0.000 1.074 244 V HN -0.179 nan 8.190 nan 0.000 0.438 245 V N 6.761 126.908 119.914 0.388 0.000 2.583 245 V HA 0.269 4.382 4.120 -0.011 0.000 0.287 245 V C -1.491 174.558 176.094 -0.075 0.000 1.051 245 V CA -0.942 61.448 62.300 0.150 0.000 1.010 245 V CB 1.490 33.422 31.823 0.181 0.000 0.988 245 V HN 0.916 nan 8.190 nan 0.000 0.478 246 P HA -0.122 nan 4.420 nan 0.000 0.213 246 P C 1.063 178.014 177.300 -0.583 0.000 1.090 246 P CA 1.256 63.680 63.100 -1.127 0.000 0.875 246 P CB -0.006 30.698 31.700 -1.661 0.000 0.553 247 F N -1.146 118.585 119.950 -0.366 0.000 2.615 247 F HA 0.140 4.659 4.527 -0.012 0.000 0.297 247 F C 1.436 177.168 175.800 -0.114 0.000 1.124 247 F CA 0.200 58.083 58.000 -0.195 0.000 1.451 247 F CB -2.418 36.489 39.000 -0.155 0.000 1.103 247 F HN -0.133 nan 8.300 nan 0.000 0.569 248 S N 1.125 117.034 115.700 0.349 0.000 2.840 248 S HA 0.223 4.686 4.470 -0.011 0.000 0.235 248 S C 0.400 175.079 174.600 0.130 0.000 0.968 248 S CA -0.431 57.901 58.200 0.219 0.000 1.026 248 S CB -1.554 61.786 63.200 0.235 0.000 0.788 248 S HN 0.312 nan 8.310 nan 0.000 0.487 249 L N 2.393 123.678 121.223 0.105 0.000 2.745 249 L HA -0.018 4.315 4.340 -0.011 0.000 0.273 249 L C 1.533 178.471 176.870 0.113 0.000 1.156 249 L CA -0.206 54.702 54.840 0.114 0.000 0.982 249 L CB -0.230 41.885 42.059 0.094 0.000 1.295 249 L HN 0.255 nan 8.230 nan 0.000 0.483 250 K N 3.475 123.956 120.400 0.135 0.000 2.050 250 K HA -0.334 3.979 4.320 -0.011 0.000 0.233 250 K C 1.643 178.289 176.600 0.078 0.000 0.929 250 K CA 2.318 58.673 56.287 0.113 0.000 1.037 250 K CB -0.381 32.200 32.500 0.135 0.000 0.663 250 K HN 0.681 nan 8.250 nan 0.000 0.589 251 I N -0.829 119.788 120.570 0.078 0.000 4.877 251 I HA -0.470 3.693 4.170 -0.011 0.000 0.040 251 I C 0.317 176.452 176.117 0.030 0.000 0.634 251 I CA 2.196 63.527 61.300 0.052 0.000 0.325 251 I CB -0.605 37.422 38.000 0.046 0.000 0.384 251 I HN 0.417 nan 8.210 nan 0.000 0.152 252 S N -0.471 115.237 115.700 0.014 0.000 2.500 252 S HA 0.638 5.101 4.470 -0.011 0.000 0.301 252 S C 0.168 174.744 174.600 -0.040 0.000 1.092 252 S CA -0.890 57.303 58.200 -0.012 0.000 1.030 252 S CB 1.635 64.826 63.200 -0.015 0.000 1.031 252 S HN 0.360 nan 8.310 nan 0.000 0.483 253 L N 4.254 125.422 121.223 -0.092 0.000 2.607 253 L HA 0.179 4.512 4.340 -0.011 0.000 0.228 253 L C 1.357 178.062 176.870 -0.275 0.000 1.123 253 L CA 0.059 54.785 54.840 -0.191 0.000 0.890 253 L CB -0.261 41.627 42.059 -0.284 0.000 1.103 253 L HN 0.474 nan 8.230 nan 0.000 0.468 254 V N -0.186 119.633 119.914 -0.159 0.000 2.346 254 V HA -0.209 3.904 4.120 -0.011 0.000 0.244 254 V C 2.499 178.554 176.094 -0.064 0.000 1.037 254 V CA 1.656 63.894 62.300 -0.104 0.000 1.029 254 V CB -0.409 31.376 31.823 -0.062 0.000 0.663 254 V HN 0.508 nan 8.190 nan 0.000 0.454 255 E N 0.557 120.723 120.200 -0.056 0.000 2.108 255 E HA -0.336 4.007 4.350 -0.011 0.000 0.203 255 E C 2.172 178.739 176.600 -0.054 0.000 1.022 255 E CA 2.392 58.765 56.400 -0.046 0.000 0.823 255 E CB -0.229 29.456 29.700 -0.026 0.000 0.744 255 E HN 0.472 nan 8.360 nan 0.000 0.456 256 L N 0.246 121.446 121.223 -0.038 0.000 1.943 256 L HA -0.166 4.167 4.340 -0.011 0.000 0.215 256 L C 2.416 179.305 176.870 0.032 0.000 1.074 256 L CA 2.083 56.931 54.840 0.014 0.000 0.759 256 L CB -0.974 41.120 42.059 0.057 0.000 0.888 256 L HN 0.232 nan 8.230 nan 0.000 0.433 257 F N -0.596 119.221 119.950 -0.221 0.000 2.333 257 F HA -0.174 4.347 4.527 -0.010 0.000 0.300 257 F C 1.963 177.451 175.800 -0.519 0.000 1.083 257 F CA 0.435 58.183 58.000 -0.419 0.000 1.395 257 F CB -0.229 38.692 39.000 -0.132 0.000 1.056 257 F HN 0.342 nan 8.300 nan 0.000 0.529 258 N N 0.061 118.681 118.700 -0.133 0.000 2.422 258 N HA -0.066 4.667 4.740 -0.011 0.000 0.181 258 N C 1.206 176.570 175.510 -0.244 0.000 1.080 258 N CA 0.393 53.339 53.050 -0.173 0.000 0.893 258 N CB -0.179 38.255 38.487 -0.089 0.000 0.973 258 N HN 0.251 nan 8.380 nan 0.000 0.456 259 N N 0.665 119.182 118.700 -0.306 0.000 2.322 259 N HA 0.127 4.860 4.740 -0.011 0.000 0.186 259 N C 1.856 176.985 175.510 -0.635 0.000 1.037 259 N CA 0.253 53.074 53.050 -0.381 0.000 0.869 259 N CB -0.217 38.080 38.487 -0.317 0.000 1.036 259 N HN 0.108 nan 8.380 nan 0.000 0.439 260 I N 2.200 122.251 120.570 -0.864 0.000 2.132 260 I HA -0.419 3.744 4.170 -0.011 0.000 0.238 260 I C 2.384 178.134 176.117 -0.611 0.000 1.012 260 I CA 1.949 62.651 61.300 -0.998 0.000 1.288 260 I CB -0.492 37.088 38.000 -0.699 0.000 0.997 260 I HN 0.267 nan 8.210 nan 0.000 0.402 261 R N 0.703 120.879 120.500 -0.540 0.000 2.193 261 R HA -0.103 4.230 4.340 -0.011 0.000 0.229 261 R C 1.550 177.736 176.300 -0.190 0.000 1.110 261 R CA 1.912 57.826 56.100 -0.309 0.000 0.988 261 R CB -0.791 29.360 30.300 -0.248 0.000 0.871 261 R HN 0.585 nan 8.270 nan 0.000 0.458 262 T N -3.228 111.202 114.554 -0.206 0.000 3.048 262 T HA 0.156 4.499 4.350 -0.011 0.000 0.254 262 T C 0.477 175.127 174.700 -0.082 0.000 0.942 262 T CA -0.536 61.496 62.100 -0.112 0.000 0.931 262 T CB 0.216 69.028 68.868 -0.094 0.000 1.220 262 T HN 0.035 nan 8.240 nan 0.000 0.503 263 K N 2.452 122.765 120.400 -0.145 0.000 2.350 263 K HA 0.189 4.502 4.320 -0.011 0.000 0.279 263 K C -0.581 176.070 176.600 0.086 0.000 1.027 263 K CA -0.172 56.078 56.287 -0.061 0.000 0.969 263 K CB 0.347 32.778 32.500 -0.115 0.000 0.954 263 K HN 0.330 nan 8.250 nan 0.000 0.474 264 N N 3.648 122.423 118.700 0.126 0.000 2.514 264 N HA 0.089 4.823 4.740 -0.011 0.000 0.277 264 N C -0.495 175.122 175.510 0.179 0.000 1.126 264 N CA -0.564 52.591 53.050 0.175 0.000 0.978 264 N CB 0.660 39.219 38.487 0.120 0.000 1.106 264 N HN 0.310 nan 8.380 nan 0.000 0.461 265 I N 0.800 121.432 120.570 0.102 0.000 2.556 265 I HA 0.041 4.204 4.170 -0.011 0.000 0.284 265 I C 0.892 176.764 176.117 -0.408 0.000 1.114 265 I CA 0.220 61.331 61.300 -0.315 0.000 1.418 265 I CB 0.239 37.831 38.000 -0.680 0.000 1.394 265 I HN 0.363 nan 8.210 nan 0.000 0.552 266 E N 5.461 125.435 120.200 -0.376 0.000 2.200 266 E HA 0.240 4.584 4.350 -0.011 0.000 0.283 266 E C -1.515 174.881 176.600 -0.340 0.000 1.015 266 E CA -0.588 55.683 56.400 -0.214 0.000 0.819 266 E CB 0.707 30.378 29.700 -0.048 0.000 1.081 266 E HN 0.551 nan 8.360 nan 0.000 0.397 267 Y N 5.537 125.882 120.300 0.075 0.000 2.805 267 Y HA 0.230 4.773 4.550 -0.012 0.000 0.339 267 Y C -1.724 174.225 175.900 0.082 0.000 1.012 267 Y CA -1.459 56.701 58.100 0.099 0.000 1.262 267 Y CB 0.700 39.275 38.460 0.191 0.000 1.100 267 Y HN 0.534 nan 8.280 nan 0.000 0.559 268 P HA 0.342 nan 4.420 nan 0.000 0.328 268 P C -0.903 176.559 177.300 0.271 0.000 1.399 268 P CA -0.248 62.901 63.100 0.081 0.000 0.872 268 P CB 1.612 33.251 31.700 -0.103 0.000 2.162 269 L N -0.354 120.985 121.223 0.193 0.000 2.404 269 L HA 0.250 4.583 4.340 -0.011 0.000 0.272 269 L C 0.593 177.551 176.870 0.146 0.000 0.980 269 L CA -0.603 54.334 54.840 0.161 0.000 0.836 269 L CB 1.609 43.629 42.059 -0.064 0.000 1.238 269 L HN 0.118 nan 8.230 nan 0.000 0.408 270 D N 0.878 121.276 120.400 -0.004 0.000 4.769 270 D HA -0.343 4.290 4.640 -0.011 0.000 0.434 270 D C 1.758 178.041 176.300 -0.029 0.000 1.471 270 D CA 2.226 56.070 54.000 -0.259 0.000 1.222 270 D CB -0.086 40.163 40.800 -0.919 0.000 0.703 270 D HN 0.522 nan 8.370 nan 0.000 0.751 271 R N 0.379 120.833 120.500 -0.076 0.000 2.307 271 R HA -0.001 4.332 4.340 -0.011 0.000 0.199 271 R C 1.821 178.260 176.300 0.232 0.000 1.000 271 R CA 0.205 56.424 56.100 0.198 0.000 1.023 271 R CB -0.098 30.305 30.300 0.170 0.000 0.908 271 R HN 0.261 nan 8.270 nan 0.000 0.473 272 N N 0.783 119.557 118.700 0.124 0.000 2.037 272 N HA -0.237 4.496 4.740 -0.011 0.000 0.196 272 N C 1.220 176.743 175.510 0.022 0.000 1.034 272 N CA 1.542 54.591 53.050 -0.002 0.000 0.861 272 N CB -0.127 38.255 38.487 -0.176 0.000 1.039 272 N HN 0.418 nan 8.380 nan 0.000 0.427 273 H N -1.833 117.373 119.070 0.227 0.000 2.462 273 H HA -0.046 4.503 4.556 -0.011 0.000 0.292 273 H C 0.971 176.493 175.328 0.325 0.000 1.049 273 H CA 0.558 56.756 56.048 0.248 0.000 1.334 273 H CB -0.210 29.703 29.762 0.252 0.000 1.404 273 H HN 0.264 nan 8.280 nan 0.000 0.544 274 F N 0.471 120.595 119.950 0.291 0.000 2.695 274 F HA 0.143 4.663 4.527 -0.011 0.000 0.303 274 F C 1.983 177.856 175.800 0.122 0.000 1.091 274 F CA -0.107 58.015 58.000 0.203 0.000 1.300 274 F CB 0.024 39.174 39.000 0.250 0.000 1.071 274 F HN -0.046 nan 8.300 nan 0.000 0.578 275 L N -1.028 120.289 121.223 0.157 0.000 2.027 275 L HA -0.230 4.103 4.340 -0.011 0.000 0.206 275 L C 1.811 178.586 176.870 -0.158 0.000 1.074 275 L CA 1.711 56.546 54.840 -0.008 0.000 0.745 275 L CB -0.345 41.690 42.059 -0.040 0.000 0.898 275 L HN 0.094 nan 8.230 nan 0.000 0.433 276 Y N -0.111 120.160 120.300 -0.049 0.000 2.457 276 Y HA 0.016 4.559 4.550 -0.011 0.000 0.292 276 Y C -1.115 174.717 175.900 -0.112 0.000 1.125 276 Y CA -0.065 57.999 58.100 -0.060 0.000 1.254 276 Y CB -0.842 37.605 38.460 -0.022 0.000 1.012 276 Y HN 0.282 nan 8.280 nan 0.000 0.555 277 P HA 0.188 nan 4.420 nan 0.000 0.214 277 P C 0.146 177.239 177.300 -0.345 0.000 1.826 277 P CA 0.627 63.603 63.100 -0.206 0.000 0.977 277 P CB 0.389 31.929 31.700 -0.266 0.000 1.930 278 L N -1.309 119.786 121.223 -0.213 0.000 3.094 278 L HA 0.085 4.418 4.340 -0.011 0.000 0.338 278 L C 0.773 177.570 176.870 -0.123 0.000 1.018 278 L CA 0.376 55.108 54.840 -0.180 0.000 1.520 278 L CB -0.042 41.904 42.059 -0.187 0.000 2.533 278 L HN 0.058 nan 8.230 nan 0.000 0.576 289 F N 0.166 119.972 119.950 -0.240 0.000 2.953 289 F HA 0.903 5.423 4.527 -0.012 0.000 0.360 289 F C -1.025 174.616 175.800 -0.265 0.000 1.249 289 F CA -1.167 56.673 58.000 -0.266 0.000 1.063 289 F CB 0.335 39.234 39.000 -0.169 0.000 1.500 289 F HN 0.180 nan 8.300 nan 0.000 0.517 290 L N -0.569 120.718 121.223 0.107 0.000 2.397 290 L HA 0.918 5.251 4.340 -0.011 0.000 0.251 290 L C -0.503 176.405 176.870 0.064 0.000 1.064 290 L CA -0.886 53.912 54.840 -0.071 0.000 0.859 290 L CB 1.426 43.283 42.059 -0.337 0.000 1.468 290 L HN 0.811 nan 8.230 nan 0.000 0.411 291 S N -1.292 114.421 115.700 0.022 0.000 2.718 291 S HA 0.506 4.969 4.470 -0.011 0.000 0.300 291 S C 0.342 174.989 174.600 0.078 0.000 1.117 291 S CA -0.620 57.620 58.200 0.067 0.000 1.002 291 S CB 1.189 64.423 63.200 0.057 0.000 1.092 291 S HN 0.668 nan 8.310 nan 0.000 0.542 292 N N 1.267 120.013 118.700 0.077 0.000 2.094 292 N HA -0.132 4.601 4.740 -0.011 0.000 0.191 292 N C 1.419 176.981 175.510 0.087 0.000 1.023 292 N CA 1.727 54.819 53.050 0.070 0.000 0.857 292 N CB -0.670 37.854 38.487 0.060 0.000 1.013 292 N HN 0.766 nan 8.380 nan 0.000 0.426 293 E N 0.401 120.677 120.200 0.127 0.000 2.118 293 E HA -0.129 4.214 4.350 -0.011 0.000 0.195 293 E C 1.247 177.982 176.600 0.226 0.000 0.992 293 E CA 1.014 57.532 56.400 0.197 0.000 0.804 293 E CB -0.089 29.758 29.700 0.244 0.000 0.741 293 E HN 0.333 nan 8.360 nan 0.000 0.458 294 D N -0.128 120.431 120.400 0.264 0.000 2.097 294 D HA -0.140 4.493 4.640 -0.011 0.000 0.195 294 D C 1.906 178.277 176.300 0.119 0.000 0.989 294 D CA 1.016 55.201 54.000 0.308 0.000 0.827 294 D CB -0.179 40.739 40.800 0.196 0.000 0.966 294 D HN 0.249 nan 8.370 nan 0.000 0.456 295 I N 1.009 121.629 120.570 0.083 0.000 2.439 295 I HA -0.175 3.988 4.170 -0.011 0.000 0.251 295 I C 1.788 177.794 176.117 -0.186 0.000 1.139 295 I CA 0.711 61.959 61.300 -0.087 0.000 1.438 295 I CB -0.193 37.719 38.000 -0.147 0.000 1.085 295 I HN -0.169 nan 8.210 nan 0.000 0.427 296 D N 0.959 121.314 120.400 -0.076 0.000 2.149 296 D HA -0.244 4.389 4.640 -0.011 0.000 0.194 296 D C 1.940 178.185 176.300 -0.092 0.000 1.001 296 D CA 1.614 55.589 54.000 -0.042 0.000 0.849 296 D CB -0.259 40.586 40.800 0.074 0.000 0.939 296 D HN 0.303 nan 8.370 nan 0.000 0.449 297 F N 0.653 120.370 119.950 -0.389 0.000 2.187 297 F HA -0.043 4.478 4.527 -0.011 0.000 0.295 297 F C 2.063 177.640 175.800 -0.372 0.000 1.091 297 F CA 0.387 58.050 58.000 -0.561 0.000 1.308 297 F CB -0.230 38.074 39.000 -1.160 0.000 1.030 297 F HN -0.119 nan 8.300 nan 0.000 0.487 298 L N 0.778 121.770 121.223 -0.385 0.000 2.141 298 L HA -0.129 4.205 4.340 -0.011 0.000 0.209 298 L C 2.095 178.821 176.870 -0.240 0.000 1.094 298 L CA 1.820 56.422 54.840 -0.396 0.000 0.763 298 L CB -0.885 40.907 42.059 -0.445 0.000 0.908 298 L HN 0.010 nan 8.230 nan 0.000 0.437 299 K N -0.787 119.446 120.400 -0.277 0.000 2.148 299 K HA -0.079 4.234 4.320 -0.011 0.000 0.204 299 K C 1.996 178.523 176.600 -0.120 0.000 1.050 299 K CA 1.321 57.499 56.287 -0.183 0.000 0.942 299 K CB -0.197 32.175 32.500 -0.212 0.000 0.724 299 K HN 0.366 nan 8.250 nan 0.000 0.446 300 L N -0.414 120.688 121.223 -0.202 0.000 2.141 300 L HA -0.144 4.189 4.340 -0.011 0.000 0.209 300 L C 1.995 178.688 176.870 -0.295 0.000 1.094 300 L CA 1.073 55.758 54.840 -0.258 0.000 0.763 300 L CB -0.385 41.429 42.059 -0.407 0.000 0.908 300 L HN 0.085 nan 8.230 nan 0.000 0.437 301 F N -0.075 119.653 119.950 -0.370 0.000 2.128 301 F HA -0.070 4.451 4.527 -0.010 0.000 0.295 301 F C 1.482 177.182 175.800 -0.167 0.000 1.100 301 F CA 0.879 58.709 58.000 -0.282 0.000 1.260 301 F CB -0.066 38.709 39.000 -0.375 0.000 1.009 301 F HN -0.113 nan 8.300 nan 0.000 0.476 302 L N 1.006 122.224 121.223 -0.008 0.000 2.865 302 L HA 0.265 4.598 4.340 -0.011 0.000 0.233 302 L C -0.166 176.823 176.870 0.199 0.000 1.320 302 L CA -0.057 54.741 54.840 -0.069 0.000 1.225 302 L CB -0.273 41.589 42.059 -0.328 0.000 1.542 302 L HN -0.104 nan 8.230 nan 0.000 0.432 303 R N 0.357 121.000 120.500 0.238 0.000 2.312 303 R HA 0.247 4.580 4.340 -0.011 0.000 0.311 303 R C 0.870 177.332 176.300 0.270 0.000 1.004 303 R CA -0.466 55.760 56.100 0.210 0.000 0.902 303 R CB 1.751 32.105 30.300 0.090 0.000 1.073 303 R HN 0.234 nan 8.270 nan 0.000 0.457 304 K N 0.993 121.517 120.400 0.207 0.000 2.057 304 K HA -0.123 4.190 4.320 -0.011 0.000 0.206 304 K C 0.668 177.275 176.600 0.013 0.000 1.050 304 K CA 1.012 57.358 56.287 0.099 0.000 0.935 304 K CB -0.086 32.456 32.500 0.069 0.000 0.715 304 K HN 0.327 nan 8.250 nan 0.000 0.439 305 N N 1.443 120.162 118.700 0.031 0.000 2.420 305 N HA 0.004 4.737 4.740 -0.011 0.000 0.262 305 N C -1.882 173.637 175.510 0.016 0.000 1.144 305 N CA -1.789 51.269 53.050 0.012 0.000 0.952 305 N CB 1.170 39.666 38.487 0.016 0.000 1.081 305 N HN -0.103 nan 8.380 nan 0.000 0.480 306 P HA -0.062 nan 4.420 nan 0.000 0.221 306 P C 0.551 177.850 177.300 -0.002 0.000 1.150 306 P CA 0.719 63.821 63.100 0.003 0.000 0.800 306 P CB 0.184 31.878 31.700 -0.011 0.000 0.787 307 A N 0.515 123.334 122.820 -0.001 0.000 2.066 307 A HA -0.115 4.198 4.320 -0.011 0.000 0.218 307 A C 2.036 179.614 177.584 -0.009 0.000 1.157 307 A CA 1.116 53.149 52.037 -0.006 0.000 0.670 307 A CB -0.924 18.075 19.000 -0.002 0.000 0.804 307 A HN 0.188 nan 8.150 nan 0.000 0.453 308 E N -0.806 119.393 120.200 -0.003 0.000 2.442 308 E HA 0.024 4.367 4.350 -0.011 0.000 0.195 308 E C 0.976 177.563 176.600 -0.022 0.000 1.030 308 E CA -0.331 56.065 56.400 -0.006 0.000 0.869 308 E CB 0.108 29.812 29.700 0.008 0.000 0.857 308 E HN 0.467 nan 8.360 nan 0.000 0.505 309 R N 1.785 122.272 120.500 -0.022 0.000 2.491 309 R HA 0.142 4.475 4.340 -0.011 0.000 0.283 309 R C 0.019 176.246 176.300 -0.121 0.000 1.072 309 R CA -0.195 55.872 56.100 -0.054 0.000 1.048 309 R CB 0.431 30.730 30.300 -0.003 0.000 0.983 309 R HN 0.052 nan 8.270 nan 0.000 0.450 310 I N 4.031 124.466 120.570 -0.226 0.000 2.775 310 I HA -0.095 4.068 4.170 -0.011 0.000 0.290 310 I C 0.529 176.495 176.117 -0.252 0.000 1.203 310 I CA 0.512 61.645 61.300 -0.278 0.000 1.433 310 I CB 0.770 38.487 38.000 -0.472 0.000 1.354 310 I HN 0.810 nan 8.210 nan 0.000 0.579 311 T N 2.574 117.040 114.554 -0.146 0.000 2.766 311 T HA 0.094 4.438 4.350 -0.011 0.000 0.295 311 T C 1.290 175.954 174.700 -0.060 0.000 1.024 311 T CA -0.149 61.903 62.100 -0.081 0.000 1.018 311 T CB 1.057 69.909 68.868 -0.026 0.000 1.002 311 T HN 0.735 nan 8.240 nan 0.000 0.532 312 S N -0.635 115.093 115.700 0.045 0.000 2.423 312 S HA -0.120 4.343 4.470 -0.011 0.000 0.231 312 S C 1.766 176.437 174.600 0.118 0.000 1.014 312 S CA 0.815 59.104 58.200 0.149 0.000 0.965 312 S CB -0.580 62.806 63.200 0.308 0.000 0.785 312 S HN 0.846 nan 8.310 nan 0.000 0.495 313 E N 1.576 121.827 120.200 0.085 0.000 2.016 313 E HA -0.186 4.157 4.350 -0.011 0.000 0.190 313 E C 1.290 177.940 176.600 0.084 0.000 0.985 313 E CA 1.380 57.829 56.400 0.081 0.000 0.802 313 E CB -0.149 29.588 29.700 0.062 0.000 0.762 313 E HN 0.410 nan 8.360 nan 0.000 0.448 314 D N 0.402 120.838 120.400 0.061 0.000 2.117 314 D HA -0.148 4.485 4.640 -0.011 0.000 0.197 314 D C 1.834 178.225 176.300 0.151 0.000 0.987 314 D CA 1.252 55.303 54.000 0.084 0.000 0.829 314 D CB -0.293 40.534 40.800 0.044 0.000 0.961 314 D HN 0.275 nan 8.370 nan 0.000 0.460 315 A N 1.054 123.928 122.820 0.090 0.000 1.883 315 A HA -0.155 4.158 4.320 -0.011 0.000 0.217 315 A C 2.395 180.200 177.584 0.369 0.000 1.186 315 A CA 0.959 53.112 52.037 0.195 0.000 0.624 315 A CB -0.955 18.053 19.000 0.014 0.000 0.822 315 A HN 0.217 nan 8.150 nan 0.000 0.444 316 L N -1.410 119.958 121.223 0.240 0.000 2.079 316 L HA -0.150 4.183 4.340 -0.011 0.000 0.210 316 L C 1.162 178.142 176.870 0.183 0.000 1.081 316 L CA 1.498 56.455 54.840 0.196 0.000 0.752 316 L CB -0.090 42.044 42.059 0.126 0.000 0.896 316 L HN 0.251 nan 8.230 nan 0.000 0.433 317 K N -1.235 119.277 120.400 0.186 0.000 2.965 317 K HA 0.133 4.446 4.320 -0.011 0.000 0.216 317 K C -0.376 176.338 176.600 0.191 0.000 1.164 317 K CA -0.130 56.246 56.287 0.148 0.000 1.153 317 K CB -0.000 32.560 32.500 0.100 0.000 1.045 317 K HN 0.113 nan 8.250 nan 0.000 0.460 318 H N 0.492 119.664 119.070 0.169 0.000 2.525 318 H HA 0.182 4.731 4.556 -0.012 0.000 0.340 318 H C 0.554 175.966 175.328 0.141 0.000 1.168 318 H CA -0.134 56.039 56.048 0.209 0.000 1.247 318 H CB 1.481 31.502 29.762 0.431 0.000 1.568 318 H HN 0.164 nan 8.280 nan 0.000 0.536 319 E N 2.568 122.601 120.200 -0.279 0.000 2.209 319 E HA -0.194 4.149 4.350 -0.011 0.000 0.196 319 E C 1.679 178.347 176.600 0.114 0.000 0.993 319 E CA 0.773 57.119 56.400 -0.091 0.000 0.819 319 E CB -0.052 29.544 29.700 -0.173 0.000 0.745 319 E HN 0.665 nan 8.360 nan 0.000 0.477 320 W N 1.007 122.381 121.300 0.124 0.000 2.355 320 W HA -0.117 4.536 4.660 -0.011 0.000 0.309 320 W C 1.896 178.294 176.519 -0.202 0.000 1.206 320 W CA 1.201 58.475 57.345 -0.117 0.000 1.284 320 W CB -0.301 28.833 29.460 -0.543 0.000 1.145 320 W HN -0.030 nan 8.180 nan 0.000 0.502 321 L N 0.276 121.486 121.223 -0.021 0.000 2.591 321 L HA 0.154 4.487 4.340 -0.011 0.000 0.228 321 L C 2.342 179.175 176.870 -0.063 0.000 1.133 321 L CA 0.400 55.181 54.840 -0.097 0.000 0.880 321 L CB -1.042 41.024 42.059 0.012 0.000 1.033 321 L HN -0.029 nan 8.230 nan 0.000 0.450 322 A N 1.326 124.125 122.820 -0.035 0.000 1.908 322 A HA -0.242 4.071 4.320 -0.011 0.000 0.218 322 A C 1.539 179.082 177.584 -0.069 0.000 1.181 322 A CA 2.020 54.036 52.037 -0.035 0.000 0.627 322 A CB -0.577 18.407 19.000 -0.027 0.000 0.818 322 A HN 0.608 nan 8.150 nan 0.000 0.445 323 D N -1.093 119.238 120.400 -0.115 0.000 2.434 323 D HA 0.172 4.805 4.640 -0.011 0.000 0.232 323 D C -0.036 176.172 176.300 -0.153 0.000 1.166 323 D CA 0.025 53.949 54.000 -0.127 0.000 0.830 323 D CB -0.656 40.059 40.800 -0.142 0.000 0.960 323 D HN 0.093 nan 8.370 nan 0.000 0.497 324 T N 0.837 115.307 114.554 -0.140 0.000 2.916 324 T HA 0.156 4.499 4.350 -0.011 0.000 0.303 324 T C -0.196 174.445 174.700 -0.097 0.000 1.025 324 T CA -0.194 61.824 62.100 -0.138 0.000 1.142 324 T CB 0.529 69.332 68.868 -0.108 0.000 0.947 324 T HN 0.181 nan 8.240 nan 0.000 0.544 325 N N 1.653 120.295 118.700 -0.098 0.000 2.430 325 N HA 0.325 5.058 4.740 -0.011 0.000 0.290 325 N C 0.595 176.072 175.510 -0.056 0.000 1.063 325 N CA -0.712 52.297 53.050 -0.068 0.000 0.883 325 N CB 0.888 39.332 38.487 -0.070 0.000 1.465 325 N HN 0.464 nan 8.380 nan 0.000 0.493 326 I N 1.307 121.857 120.570 -0.033 0.000 2.830 326 I HA -0.060 4.104 4.170 -0.011 0.000 0.263 326 I C 1.293 177.401 176.117 -0.014 0.000 1.230 326 I CA 0.498 61.786 61.300 -0.019 0.000 1.480 326 I CB 0.105 38.103 38.000 -0.003 0.000 1.095 326 I HN 0.512 nan 8.210 nan 0.000 0.455 327 E N 1.147 121.335 120.200 -0.019 0.000 2.204 327 E HA -0.189 4.154 4.350 -0.011 0.000 0.195 327 E C 1.626 178.221 176.600 -0.008 0.000 0.990 327 E CA 1.023 57.415 56.400 -0.013 0.000 0.821 327 E CB -0.237 29.452 29.700 -0.018 0.000 0.750 327 E HN 0.433 nan 8.360 nan 0.000 0.477 328 D N -0.314 120.069 120.400 -0.028 0.000 2.097 328 D HA -0.151 4.482 4.640 -0.011 0.000 0.195 328 D C 1.941 178.245 176.300 0.006 0.000 0.989 328 D CA 0.662 54.643 54.000 -0.033 0.000 0.827 328 D CB -0.289 40.457 40.800 -0.089 0.000 0.966 328 D HN 0.161 nan 8.370 nan 0.000 0.456 329 L N 1.107 122.329 121.223 -0.002 0.000 2.109 329 L HA -0.042 4.292 4.340 -0.011 0.000 0.207 329 L C 2.191 179.118 176.870 0.094 0.000 1.086 329 L CA 1.416 56.283 54.840 0.046 0.000 0.760 329 L CB -0.260 41.806 42.059 0.011 0.000 0.910 329 L HN -0.160 nan 8.230 nan 0.000 0.437 330 R N -0.494 120.035 120.500 0.048 0.000 2.070 330 R HA -0.143 4.190 4.340 -0.011 0.000 0.233 330 R C 2.198 178.528 176.300 0.050 0.000 1.137 330 R CA 1.537 57.659 56.100 0.036 0.000 0.945 330 R CB -0.397 29.910 30.300 0.012 0.000 0.845 330 R HN 0.426 nan 8.270 nan 0.000 0.430 331 E N 0.175 120.410 120.200 0.058 0.000 2.051 331 E HA -0.202 4.141 4.350 -0.011 0.000 0.192 331 E C 1.774 178.427 176.600 0.087 0.000 0.991 331 E CA 1.080 57.515 56.400 0.058 0.000 0.799 331 E CB -0.310 29.419 29.700 0.048 0.000 0.748 331 E HN 0.171 nan 8.360 nan 0.000 0.449 332 F N 1.708 121.646 119.950 -0.021 0.000 2.043 332 F HA -0.296 4.224 4.527 -0.011 0.000 0.297 332 F C 2.829 178.627 175.800 -0.003 0.000 1.121 332 F CA 2.228 60.218 58.000 -0.017 0.000 1.199 332 F CB -0.715 38.269 39.000 -0.025 0.000 0.968 332 F HN 0.001 nan 8.300 nan 0.000 0.478 333 S N -0.039 115.702 115.700 0.069 0.000 2.382 333 S HA -0.254 4.209 4.470 -0.011 0.000 0.228 333 S C 2.315 176.889 174.600 -0.043 0.000 1.027 333 S CA 1.574 59.758 58.200 -0.027 0.000 0.991 333 S CB -0.704 62.520 63.200 0.039 0.000 0.823 333 S HN 0.533 nan 8.310 nan 0.000 0.469 334 K N 0.445 120.838 120.400 -0.012 0.000 2.116 334 K HA -0.035 4.278 4.320 -0.011 0.000 0.203 334 K C 1.879 178.489 176.600 0.017 0.000 1.052 334 K CA 1.254 57.555 56.287 0.024 0.000 0.952 334 K CB -0.262 32.248 32.500 0.018 0.000 0.729 334 K HN 0.371 nan 8.250 nan 0.000 0.446 335 E N 1.163 121.331 120.200 -0.053 0.000 2.046 335 E HA -0.154 4.189 4.350 -0.011 0.000 0.190 335 E C 2.049 178.557 176.600 -0.152 0.000 0.982 335 E CA 0.546 56.891 56.400 -0.091 0.000 0.800 335 E CB -0.398 29.245 29.700 -0.095 0.000 0.756 335 E HN 0.189 nan 8.360 nan 0.000 0.449 336 L N 0.605 121.661 121.223 -0.277 0.000 2.079 336 L HA -0.211 4.122 4.340 -0.011 0.000 0.210 336 L C 2.348 179.152 176.870 -0.111 0.000 1.081 336 L CA 1.600 56.257 54.840 -0.305 0.000 0.752 336 L CB -0.724 41.009 42.059 -0.544 0.000 0.896 336 L HN 0.092 nan 8.230 nan 0.000 0.433 337 Y N 0.295 120.496 120.300 -0.165 0.000 2.242 337 Y HA -0.215 4.328 4.550 -0.011 0.000 0.291 337 Y C 2.403 178.261 175.900 -0.070 0.000 1.137 337 Y CA 1.803 59.844 58.100 -0.099 0.000 1.181 337 Y CB -0.188 38.224 38.460 -0.079 0.000 0.989 337 Y HN 0.207 nan 8.280 nan 0.000 0.527 338 K N 0.011 120.330 120.400 -0.136 0.000 2.097 338 K HA -0.171 4.143 4.320 -0.011 0.000 0.206 338 K C 1.984 178.469 176.600 -0.192 0.000 1.049 338 K CA 1.787 57.963 56.287 -0.185 0.000 0.933 338 K CB -0.075 32.370 32.500 -0.092 0.000 0.717 338 K HN 0.281 nan 8.250 nan 0.000 0.442 339 K N 0.120 120.424 120.400 -0.161 0.000 2.167 339 K HA -0.015 4.298 4.320 -0.011 0.000 0.203 339 K C 2.114 178.639 176.600 -0.126 0.000 1.052 339 K CA 0.674 56.879 56.287 -0.137 0.000 0.956 339 K CB 0.099 32.519 32.500 -0.134 0.000 0.735 339 K HN 0.070 nan 8.250 nan 0.000 0.451 340 R N 1.459 121.872 120.500 -0.145 0.000 2.062 340 R HA -0.016 4.317 4.340 -0.011 0.000 0.231 340 R C 0.508 176.716 176.300 -0.153 0.000 1.136 340 R CA 0.753 56.785 56.100 -0.113 0.000 0.948 340 R CB -0.193 30.064 30.300 -0.071 0.000 0.845 340 R HN 0.021 nan 8.270 nan 0.000 0.430 341 K N 2.381 122.603 120.400 -0.297 0.000 2.404 341 K HA -0.109 4.205 4.320 -0.011 0.000 0.271 341 K C -0.606 175.913 176.600 -0.134 0.000 1.130 341 K CA 0.777 56.913 56.287 -0.253 0.000 1.181 341 K CB 0.057 32.341 32.500 -0.360 0.000 0.840 341 K HN 0.018 nan 8.250 nan 0.000 0.483 342 K N 1.305 121.658 120.400 -0.078 0.000 5.829 342 K HA -0.187 4.126 4.320 -0.011 0.000 0.459 342 K C -0.720 175.856 176.600 -0.041 0.000 1.139 342 K CA 0.387 56.646 56.287 -0.047 0.000 1.349 342 K CB -0.697 31.779 32.500 -0.041 0.000 1.801 342 K HN 0.446 nan 8.250 nan 0.000 0.385 343 L N 0.000 121.209 121.223 -0.024 0.000 2.949 343 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 343 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 343 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 343 L HN 0.000 nan 8.230 nan 0.000 0.502