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 3crz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNLYTERVLS VHHWNDTLFS FKTTRNPGLR FKTGQFVMIG LEVDGRPLMR DATA SEQUENCE AYSIASPNYE EHLEFFSIKV PDGPLTSRLQ HLKEGDELMV SRKPTGTLVH DATA SEQUENCE DDLLPGKHLY LLSTGTGMAP FLSVIQDPET YERYEKVILV HGVRWVSELA DATA SEQUENCE YADFITKVLP EHEYFGDQVK EKLIYYPLVT REPFRNQGRQ TDLMRSGKLF DATA SEQUENCE EDIGLPPMNP QDDRAMICGS PSMLEETSAV LDSFGLKISP RMGEPGDYLI DATA SEQUENCE ERAFVEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.574 174.600 -0.044 0.000 1.055 2 S CA 0.000 58.185 58.200 -0.024 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 3 N N 3.591 122.253 118.700 -0.063 0.000 2.802 3 N HA 0.348 5.088 4.740 0.000 0.000 0.288 3 N C -0.772 174.631 175.510 -0.177 0.000 1.268 3 N CA 0.026 53.010 53.050 -0.110 0.000 1.035 3 N CB 0.023 38.451 38.487 -0.097 0.000 1.353 3 N HN 0.410 nan 8.380 nan 0.000 0.522 4 L N 1.185 122.322 121.223 -0.143 0.000 2.342 4 L HA 0.429 4.769 4.340 0.000 0.000 0.271 4 L C -0.514 176.286 176.870 -0.117 0.000 1.008 4 L CA -1.077 53.675 54.840 -0.147 0.000 0.818 4 L CB 1.346 43.379 42.059 -0.043 0.000 1.296 4 L HN 0.139 nan 8.230 nan 0.000 0.427 5 Y N 0.104 120.421 120.300 0.028 0.000 2.304 5 Y HA 0.209 4.759 4.550 0.000 0.000 0.327 5 Y C 0.517 176.437 175.900 0.033 0.000 1.209 5 Y CA -0.259 57.862 58.100 0.035 0.000 1.299 5 Y CB 1.267 39.755 38.460 0.047 0.000 1.249 5 Y HN 0.386 nan 8.280 nan 0.000 0.519 6 T N 4.002 118.688 114.554 0.221 0.000 2.842 6 T HA 0.224 4.574 4.350 0.000 0.000 0.308 6 T C -0.517 174.255 174.700 0.120 0.000 1.041 6 T CA -0.868 61.310 62.100 0.130 0.000 0.964 6 T CB 0.267 69.186 68.868 0.086 0.000 0.972 6 T HN 0.396 nan 8.240 nan 0.000 0.460 7 E N 2.092 122.361 120.200 0.115 0.000 2.254 7 E HA 0.468 4.818 4.350 0.000 0.000 0.261 7 E C 0.040 176.692 176.600 0.087 0.000 1.051 7 E CA -0.868 55.592 56.400 0.100 0.000 0.902 7 E CB 1.556 31.332 29.700 0.127 0.000 1.168 7 E HN 0.437 nan 8.360 nan 0.000 0.423 8 R N 0.362 120.914 120.500 0.086 0.000 2.494 8 R HA 0.380 4.720 4.340 0.000 0.000 0.305 8 R C -0.994 175.365 176.300 0.098 0.000 0.959 8 R CA -0.624 55.521 56.100 0.074 0.000 0.864 8 R CB 1.084 31.418 30.300 0.057 0.000 1.159 8 R HN 0.229 nan 8.270 nan 0.000 0.446 9 V N 6.788 126.755 119.914 0.088 0.000 2.529 9 V HA 0.008 4.128 4.120 0.000 0.000 0.292 9 V C 1.227 177.381 176.094 0.099 0.000 1.028 9 V CA 0.330 62.700 62.300 0.117 0.000 1.074 9 V CB 1.075 32.937 31.823 0.064 0.000 0.958 9 V HN 0.841 nan 8.190 nan 0.000 0.481 10 L N 3.678 124.972 121.223 0.117 0.000 2.316 10 L HA 0.211 4.551 4.340 0.000 0.000 0.207 10 L C 0.803 177.712 176.870 0.066 0.000 1.070 10 L CA 0.581 55.465 54.840 0.073 0.000 0.820 10 L CB 0.314 42.403 42.059 0.051 0.000 0.992 10 L HN 0.839 nan 8.230 nan 0.000 0.466 11 S N -1.501 114.258 115.700 0.100 0.000 2.565 11 S HA 0.712 5.182 4.470 0.000 0.000 0.269 11 S C -0.966 173.726 174.600 0.155 0.000 1.153 11 S CA -0.804 57.450 58.200 0.089 0.000 0.835 11 S CB 2.487 65.711 63.200 0.041 0.000 1.122 11 S HN -0.202 nan 8.310 nan 0.000 0.462 12 V N 1.579 121.578 119.914 0.142 0.000 2.888 12 V HA 0.686 4.806 4.120 0.000 0.000 0.309 12 V C -1.476 174.691 176.094 0.122 0.000 1.114 12 V CA -0.513 61.900 62.300 0.189 0.000 0.940 12 V CB 1.912 33.852 31.823 0.196 0.000 1.021 12 V HN 1.165 nan 8.190 nan 0.000 0.426 13 H N 2.538 121.553 119.070 -0.092 0.000 2.934 13 H HA 0.519 5.075 4.556 0.000 0.000 0.340 13 H C -0.928 174.136 175.328 -0.440 0.000 1.008 13 H CA -0.384 55.481 56.048 -0.304 0.000 1.317 13 H CB 1.135 30.548 29.762 -0.582 0.000 1.670 13 H HN 0.759 nan 8.280 nan 0.000 0.516 14 H N 4.475 123.061 119.070 -0.806 0.000 2.562 14 H HA -0.017 4.539 4.556 0.000 0.000 0.314 14 H C 0.043 174.934 175.328 -0.728 0.000 1.079 14 H CA 0.135 55.900 56.048 -0.472 0.000 1.349 14 H CB 0.991 30.613 29.762 -0.234 0.000 1.432 14 H HN 0.819 nan 8.280 nan 0.000 0.479 15 W N 2.183 123.500 121.300 0.029 0.000 2.525 15 W HA -0.116 4.544 4.660 0.000 0.000 0.288 15 W C 0.856 177.444 176.519 0.115 0.000 1.200 15 W CA 0.403 57.804 57.345 0.092 0.000 1.349 15 W CB 0.333 29.921 29.460 0.212 0.000 1.102 15 W HN 0.620 nan 8.180 nan 0.000 0.558 16 N N -1.896 117.023 118.700 0.365 0.000 3.441 16 N HA -0.028 4.712 4.740 0.000 0.000 0.313 16 N C -0.081 175.542 175.510 0.188 0.000 1.526 16 N CA -0.212 52.976 53.050 0.229 0.000 0.871 16 N CB -0.082 38.544 38.487 0.231 0.000 1.779 16 N HN -0.311 nan 8.380 nan 0.000 0.529 17 D N -0.691 119.777 120.400 0.113 0.000 2.263 17 D HA -0.045 4.595 4.640 0.000 0.000 0.208 17 D C 0.898 177.258 176.300 0.099 0.000 0.971 17 D CA 2.335 56.377 54.000 0.069 0.000 0.867 17 D CB -0.217 40.595 40.800 0.021 0.000 0.929 17 D HN 0.753 nan 8.370 nan 0.000 0.492 18 T N -3.209 111.440 114.554 0.159 0.000 3.043 18 T HA 0.376 4.726 4.350 0.000 0.000 0.272 18 T C 0.431 175.275 174.700 0.240 0.000 0.990 18 T CA -0.385 61.808 62.100 0.156 0.000 0.897 18 T CB 0.210 69.148 68.868 0.117 0.000 1.111 18 T HN -0.092 nan 8.240 nan 0.000 0.529 19 L N 1.935 123.378 121.223 0.366 0.000 2.422 19 L HA 0.847 5.187 4.340 0.000 0.000 0.264 19 L C -1.261 176.056 176.870 0.745 0.000 0.984 19 L CA -1.432 53.726 54.840 0.529 0.000 0.819 19 L CB 2.344 44.749 42.059 0.578 0.000 1.330 19 L HN 0.346 nan 8.230 nan 0.000 0.410 20 F N -0.167 120.055 119.950 0.454 0.000 2.713 20 F HA 0.841 5.368 4.527 0.000 0.000 0.311 20 F C -1.158 174.915 175.800 0.455 0.000 1.141 20 F CA -0.891 57.220 58.000 0.186 0.000 0.939 20 F CB 1.569 40.311 39.000 -0.430 0.000 1.325 20 F HN 0.281 nan 8.300 nan 0.000 0.453 21 S N 0.804 116.559 115.700 0.093 0.000 2.632 21 S HA 0.919 5.389 4.470 0.000 0.000 0.289 21 S C -1.540 173.138 174.600 0.129 0.000 1.115 21 S CA -0.625 57.639 58.200 0.107 0.000 0.889 21 S CB 2.150 65.624 63.200 0.457 0.000 1.116 21 S HN 0.898 nan 8.310 nan 0.000 0.486 22 F N -0.951 119.015 119.950 0.028 0.000 2.693 22 F HA 0.721 5.248 4.527 0.000 0.000 0.309 22 F C -1.165 174.702 175.800 0.112 0.000 1.129 22 F CA -1.161 56.878 58.000 0.065 0.000 0.948 22 F CB 1.133 40.179 39.000 0.076 0.000 1.315 22 F HN 0.258 nan 8.300 nan 0.000 0.447 23 K N 0.937 121.495 120.400 0.263 0.000 2.259 23 K HA 0.768 5.088 4.320 0.000 0.000 0.249 23 K C -0.745 176.018 176.600 0.273 0.000 0.942 23 K CA -0.805 55.592 56.287 0.184 0.000 0.816 23 K CB 2.488 35.029 32.500 0.068 0.000 1.155 23 K HN 0.947 nan 8.250 nan 0.000 0.428 24 T N -2.422 112.287 114.554 0.258 0.000 2.838 24 T HA 0.380 4.730 4.350 0.000 0.000 0.292 24 T C 0.246 175.052 174.700 0.176 0.000 1.113 24 T CA -0.847 61.396 62.100 0.239 0.000 1.008 24 T CB 1.197 70.252 68.868 0.313 0.000 1.259 24 T HN 0.596 nan 8.240 nan 0.000 0.520 25 T N -0.459 114.174 114.554 0.132 0.000 2.766 25 T HA 0.462 4.812 4.350 0.000 0.000 0.295 25 T C 0.045 174.783 174.700 0.064 0.000 1.024 25 T CA -0.836 61.321 62.100 0.094 0.000 1.018 25 T CB 0.412 69.318 68.868 0.062 0.000 1.002 25 T HN 0.947 nan 8.240 nan 0.000 0.532 26 R N 0.764 121.273 120.500 0.015 0.000 2.514 26 R HA 0.320 4.660 4.340 0.000 0.000 0.296 26 R C -1.039 175.187 176.300 -0.123 0.000 1.012 26 R CA -0.570 55.497 56.100 -0.056 0.000 0.897 26 R CB 1.155 31.426 30.300 -0.048 0.000 1.184 26 R HN 0.862 nan 8.270 nan 0.000 0.440 27 N N 5.098 123.621 118.700 -0.295 0.000 2.497 27 N HA 0.087 4.827 4.740 0.000 0.000 0.268 27 N C -1.405 173.958 175.510 -0.245 0.000 1.171 27 N CA -1.411 51.414 53.050 -0.376 0.000 0.948 27 N CB 1.119 39.025 38.487 -0.968 0.000 1.069 27 N HN 0.387 nan 8.380 nan 0.000 0.460 28 P HA -0.124 nan 4.420 nan 0.000 0.220 28 P C 0.912 178.201 177.300 -0.018 0.000 1.144 28 P CA 1.035 64.111 63.100 -0.040 0.000 0.800 28 P CB 0.048 31.744 31.700 -0.007 0.000 0.772 29 G N -0.378 108.409 108.800 -0.022 0.000 2.598 29 G HA2 -0.072 3.888 3.960 0.000 0.000 0.215 29 G HA3 -0.072 3.888 3.960 0.000 0.000 0.215 29 G C 0.561 175.543 174.900 0.137 0.000 1.131 29 G CA -0.123 45.038 45.100 0.101 0.000 0.785 29 G HN 0.248 nan 8.290 nan 0.000 0.539 30 L N 2.073 123.292 121.223 -0.007 0.000 2.385 30 L HA 0.424 4.764 4.340 0.000 0.000 0.285 30 L C 0.287 177.249 176.870 0.153 0.000 1.125 30 L CA -0.676 54.223 54.840 0.099 0.000 0.890 30 L CB -0.133 41.898 42.059 -0.047 0.000 1.251 30 L HN 0.030 nan 8.230 nan 0.000 0.445 31 R N 5.064 125.667 120.500 0.172 0.000 2.540 31 R HA 0.742 5.082 4.340 0.000 0.000 0.287 31 R C -1.078 175.378 176.300 0.260 0.000 0.980 31 R CA -0.540 55.653 56.100 0.155 0.000 0.966 31 R CB 1.545 31.890 30.300 0.074 0.000 1.106 31 R HN 0.583 nan 8.270 nan 0.000 0.480 32 F N -1.722 118.221 119.950 -0.012 0.000 2.668 32 F HA 0.531 5.058 4.527 0.000 0.000 0.309 32 F C -1.398 174.394 175.800 -0.014 0.000 1.117 32 F CA -1.468 56.520 58.000 -0.020 0.000 0.951 32 F CB 1.236 40.218 39.000 -0.030 0.000 1.323 32 F HN 0.165 nan 8.300 nan 0.000 0.451 33 K N 1.137 121.576 120.400 0.064 0.000 2.110 33 K HA 0.487 4.807 4.320 0.000 0.000 0.263 33 K C -0.572 176.059 176.600 0.053 0.000 0.975 33 K CA -0.940 55.320 56.287 -0.045 0.000 0.895 33 K CB 1.499 34.013 32.500 0.022 0.000 1.060 33 K HN 0.734 nan 8.250 nan 0.000 0.448 34 T N 1.423 115.947 114.554 -0.049 0.000 2.905 34 T HA 0.117 4.467 4.350 0.000 0.000 0.299 34 T C 1.283 176.034 174.700 0.086 0.000 1.024 34 T CA 1.318 63.450 62.100 0.054 0.000 1.151 34 T CB 0.274 69.156 68.868 0.023 0.000 0.987 34 T HN 0.928 nan 8.240 nan 0.000 0.535 35 G N 2.596 111.492 108.800 0.160 0.000 2.238 35 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 35 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 35 G C 0.103 175.086 174.900 0.138 0.000 0.996 35 G CA -0.308 44.860 45.100 0.114 0.000 0.632 35 G HN 0.689 nan 8.290 nan 0.000 0.503 36 Q N -0.119 119.792 119.800 0.186 0.000 2.382 36 Q HA 0.596 4.936 4.340 0.000 0.000 0.229 36 Q C 0.225 176.281 176.000 0.094 0.000 1.006 36 Q CA 0.106 55.975 55.803 0.111 0.000 0.916 36 Q CB 0.656 29.445 28.738 0.086 0.000 1.235 36 Q HN 0.717 nan 8.270 nan 0.000 0.512 37 F N -1.745 118.211 119.950 0.010 0.000 2.598 37 F HA 0.873 5.400 4.527 0.000 0.000 0.327 37 F C -0.958 174.862 175.800 0.034 0.000 1.057 37 F CA -1.148 56.860 58.000 0.013 0.000 0.957 37 F CB 0.972 39.979 39.000 0.012 0.000 1.278 37 F HN 0.327 nan 8.300 nan 0.000 0.484 38 V N 2.275 122.382 119.914 0.322 0.000 3.181 38 V HA 0.505 4.625 4.120 0.000 0.000 0.308 38 V C -1.125 175.146 176.094 0.295 0.000 1.214 38 V CA -1.210 61.199 62.300 0.181 0.000 1.053 38 V CB 2.568 34.462 31.823 0.119 0.000 1.069 38 V HN 0.838 nan 8.190 nan 0.000 0.441 39 M N 5.244 124.960 119.600 0.193 0.000 2.180 39 M HA 0.519 5.000 4.480 0.000 0.000 0.358 39 M C -0.340 175.993 176.300 0.056 0.000 1.233 39 M CA 0.026 55.419 55.300 0.155 0.000 1.114 39 M CB 0.360 33.030 32.600 0.118 0.000 1.594 39 M HN 0.654 nan 8.290 nan 0.000 0.467 40 I N -0.674 119.884 120.570 -0.020 0.000 3.042 40 I HA 1.093 5.264 4.170 0.000 0.000 0.310 40 I C -0.091 175.952 176.117 -0.123 0.000 1.117 40 I CA -0.667 60.534 61.300 -0.166 0.000 1.003 40 I CB 2.732 40.406 38.000 -0.543 0.000 1.228 40 I HN 0.689 nan 8.210 nan 0.000 0.443 41 G N 2.791 111.520 108.800 -0.119 0.000 2.325 41 G HA2 0.484 4.444 3.960 0.000 0.000 0.295 41 G HA3 0.484 4.444 3.960 0.000 0.000 0.295 41 G C -2.067 172.798 174.900 -0.059 0.000 1.274 41 G CA -0.956 44.099 45.100 -0.076 0.000 0.857 41 G HN 0.703 nan 8.290 nan 0.000 0.499 42 L N -0.401 120.801 121.223 -0.036 0.000 2.371 42 L HA 0.638 4.979 4.340 0.000 0.000 0.262 42 L C -0.514 176.349 176.870 -0.012 0.000 1.006 42 L CA -1.046 53.778 54.840 -0.027 0.000 0.818 42 L CB 2.304 44.344 42.059 -0.031 0.000 1.354 42 L HN 0.596 nan 8.230 nan 0.000 0.415 43 E N 1.425 121.620 120.200 -0.008 0.000 2.265 43 E HA 0.358 4.708 4.350 0.000 0.000 0.272 43 E C -1.377 175.221 176.600 -0.003 0.000 1.067 43 E CA 0.022 56.420 56.400 -0.004 0.000 0.900 43 E CB 0.822 30.521 29.700 -0.002 0.000 1.017 43 E HN 0.294 nan 8.360 nan 0.000 0.431 44 V N 5.428 125.342 119.914 -0.001 0.000 2.525 44 V HA 0.182 4.302 4.120 0.000 0.000 0.299 44 V C -0.679 175.415 176.094 0.000 0.000 1.034 44 V CA -0.897 61.403 62.300 -0.000 0.000 0.863 44 V CB 1.818 33.643 31.823 0.003 0.000 0.999 44 V HN 0.862 nan 8.190 nan 0.000 0.423 45 D N 4.376 124.775 120.400 -0.001 0.000 2.697 45 D HA -0.203 4.437 4.640 0.000 0.000 0.235 45 D C 1.310 177.610 176.300 -0.000 0.000 1.167 45 D CA 1.591 55.591 54.000 -0.001 0.000 0.656 45 D CB -0.944 39.856 40.800 -0.000 0.000 1.025 45 D HN 1.460 nan 8.370 nan 0.000 0.419 46 G N -0.725 108.074 108.800 -0.001 0.000 2.205 46 G HA2 -0.350 3.610 3.960 0.000 0.000 0.261 46 G HA3 -0.350 3.610 3.960 0.000 0.000 0.261 46 G C 0.303 175.204 174.900 0.001 0.000 0.980 46 G CA 0.506 45.606 45.100 -0.000 0.000 0.632 46 G HN 0.455 nan 8.290 nan 0.000 0.533 47 R N -0.102 120.399 120.500 0.001 0.000 2.673 47 R HA 0.494 4.834 4.340 0.000 0.000 0.281 47 R C -2.996 173.305 176.300 0.003 0.000 0.991 47 R CA -2.103 53.999 56.100 0.002 0.000 0.896 47 R CB 1.642 31.944 30.300 0.004 0.000 1.201 47 R HN 0.007 nan 8.270 nan 0.000 0.457 48 P HA 0.076 nan 4.420 nan 0.000 0.271 48 P C -0.559 176.745 177.300 0.007 0.000 1.216 48 P CA -0.436 62.666 63.100 0.003 0.000 0.776 48 P CB 0.525 32.227 31.700 0.003 0.000 0.881 49 L N 4.943 126.170 121.223 0.006 0.000 2.283 49 L HA 0.382 4.722 4.340 0.000 0.000 0.281 49 L C -0.851 176.029 176.870 0.018 0.000 1.033 49 L CA -0.019 54.829 54.840 0.014 0.000 0.848 49 L CB -0.272 41.795 42.059 0.013 0.000 1.226 49 L HN 0.248 nan 8.230 nan 0.000 0.429 50 M N 4.900 124.516 119.600 0.028 0.000 2.404 50 M HA 0.611 5.091 4.480 0.000 0.000 0.338 50 M C -0.351 175.990 176.300 0.069 0.000 1.150 50 M CA -0.454 54.870 55.300 0.040 0.000 1.016 50 M CB 1.887 34.510 32.600 0.038 0.000 1.672 50 M HN 0.376 nan 8.290 nan 0.000 0.448 51 R N 0.747 121.314 120.500 0.111 0.000 2.725 51 R HA 0.725 5.065 4.340 0.000 0.000 0.277 51 R C -0.962 175.463 176.300 0.209 0.000 0.987 51 R CA -0.828 55.361 56.100 0.149 0.000 0.901 51 R CB 2.021 32.456 30.300 0.225 0.000 1.207 51 R HN 0.863 nan 8.270 nan 0.000 0.463 52 A N 2.189 125.060 122.820 0.086 0.000 2.450 52 A HA 0.433 4.754 4.320 0.000 0.000 0.255 52 A C -1.103 176.482 177.584 0.001 0.000 1.096 52 A CA 0.414 52.487 52.037 0.061 0.000 0.778 52 A CB 0.006 18.821 19.000 -0.309 0.000 1.031 52 A HN 0.553 nan 8.150 nan 0.000 0.494 53 Y N 0.994 121.329 120.300 0.059 0.000 2.386 53 Y HA 0.320 4.870 4.550 0.000 0.000 0.334 53 Y C 0.436 176.474 175.900 0.230 0.000 1.002 53 Y CA -0.259 57.873 58.100 0.054 0.000 1.068 53 Y CB 2.239 40.635 38.460 -0.106 0.000 1.203 53 Y HN 0.689 nan 8.280 nan 0.000 0.443 54 S N 4.186 120.020 115.700 0.223 0.000 2.562 54 S HA 0.347 4.817 4.470 0.000 0.000 0.281 54 S C -0.043 174.667 174.600 0.184 0.000 1.333 54 S CA -0.385 57.930 58.200 0.192 0.000 1.052 54 S CB 0.201 63.413 63.200 0.021 0.000 0.884 54 S HN 0.428 nan 8.310 nan 0.000 0.506 55 I N 2.517 123.062 120.570 -0.040 0.000 2.379 55 I HA 0.172 4.342 4.170 0.000 0.000 0.290 55 I C 1.083 177.023 176.117 -0.296 0.000 1.063 55 I CA -0.263 60.799 61.300 -0.396 0.000 1.351 55 I CB 0.943 38.412 38.000 -0.886 0.000 1.410 55 I HN 0.820 nan 8.210 nan 0.000 0.505 56 A N 4.576 127.184 122.820 -0.353 0.000 2.218 56 A HA 0.082 4.402 4.320 0.000 0.000 0.209 56 A C 1.099 178.544 177.584 -0.232 0.000 1.168 56 A CA 0.116 52.010 52.037 -0.239 0.000 0.804 56 A CB -0.205 18.662 19.000 -0.221 0.000 0.834 56 A HN 0.701 nan 8.150 nan 0.000 0.482 57 S N 0.078 115.608 115.700 -0.284 0.000 2.652 57 S HA 0.562 5.032 4.470 0.000 0.000 0.270 57 S C -3.044 171.500 174.600 -0.093 0.000 1.243 57 S CA -1.662 56.404 58.200 -0.223 0.000 0.999 57 S CB 0.650 63.592 63.200 -0.430 0.000 0.973 57 S HN 0.057 nan 8.310 nan 0.000 0.544 58 P HA 0.210 nan 4.420 nan 0.000 0.275 58 P C 0.298 177.332 177.300 -0.444 0.000 1.227 58 P CA -0.467 62.416 63.100 -0.362 0.000 0.781 58 P CB 0.326 31.583 31.700 -0.739 0.000 0.906 59 N N 1.978 120.382 118.700 -0.494 0.000 2.571 59 N HA -0.175 4.565 4.740 0.000 0.000 0.189 59 N C 0.651 175.918 175.510 -0.406 0.000 1.154 59 N CA 0.999 53.577 53.050 -0.788 0.000 0.907 59 N CB -0.945 36.676 38.487 -1.443 0.000 0.977 59 N HN 0.539 nan 8.380 nan 0.000 0.449 60 Y N -1.568 118.656 120.300 -0.127 0.000 2.467 60 Y HA 0.519 5.069 4.550 0.000 0.000 0.250 60 Y C -0.303 175.598 175.900 0.000 0.000 1.155 60 Y CA -1.212 56.851 58.100 -0.061 0.000 1.249 60 Y CB -0.351 38.089 38.460 -0.033 0.000 1.146 60 Y HN -0.105 nan 8.280 nan 0.000 0.524 61 E N 1.780 121.791 120.200 -0.316 0.000 2.191 61 E HA 0.160 4.510 4.350 0.000 0.000 0.278 61 E C -0.561 175.979 176.600 -0.100 0.000 0.972 61 E CA -0.587 55.749 56.400 -0.106 0.000 0.804 61 E CB 1.196 30.816 29.700 -0.134 0.000 1.110 61 E HN 0.378 nan 8.360 nan 0.000 0.394 62 E N 3.858 124.087 120.200 0.048 0.000 2.773 62 E HA 0.001 4.351 4.350 0.000 0.000 0.302 62 E C -0.187 176.472 176.600 0.098 0.000 1.574 62 E CA 0.123 56.551 56.400 0.047 0.000 1.775 62 E CB -0.449 29.292 29.700 0.069 0.000 1.413 62 E HN 0.417 nan 8.360 nan 0.000 0.471 63 H N -1.346 117.717 119.070 -0.012 0.000 2.967 63 H HA 0.398 4.954 4.556 0.000 0.000 0.318 63 H C -1.379 173.906 175.328 -0.073 0.000 1.375 63 H CA -0.997 55.036 56.048 -0.025 0.000 1.132 63 H CB 0.635 30.387 29.762 -0.016 0.000 1.848 63 H HN -0.037 nan 8.280 nan 0.000 0.524 64 L N 0.807 121.958 121.223 -0.119 0.000 2.333 64 L HA 0.535 4.875 4.340 0.000 0.000 0.269 64 L C -0.109 176.575 176.870 -0.310 0.000 1.010 64 L CA -0.677 53.944 54.840 -0.364 0.000 0.818 64 L CB 2.360 44.240 42.059 -0.300 0.000 1.306 64 L HN 0.709 nan 8.230 nan 0.000 0.430 65 E N 1.243 121.051 120.200 -0.652 0.000 2.314 65 E HA 0.604 4.954 4.350 0.000 0.000 0.272 65 E C -1.932 174.095 176.600 -0.956 0.000 0.884 65 E CA -0.556 55.545 56.400 -0.498 0.000 0.753 65 E CB 2.027 31.626 29.700 -0.169 0.000 1.213 65 E HN 0.317 nan 8.360 nan 0.000 0.432 66 F N 2.623 122.270 119.950 -0.505 0.000 2.565 66 F HA 0.454 4.981 4.527 0.000 0.000 0.313 66 F C -0.776 174.828 175.800 -0.327 0.000 1.091 66 F CA -0.897 56.797 58.000 -0.510 0.000 0.915 66 F CB 1.516 39.956 39.000 -0.934 0.000 1.208 66 F HN 0.362 nan 8.300 nan 0.000 0.453 67 F N 2.895 122.847 119.950 0.004 0.000 2.402 67 F HA 0.660 5.187 4.527 0.000 0.000 0.355 67 F C -0.453 175.419 175.800 0.119 0.000 1.123 67 F CA -1.090 56.976 58.000 0.110 0.000 1.021 67 F CB 1.012 40.086 39.000 0.124 0.000 1.160 67 F HN 0.308 nan 8.300 nan 0.000 0.451 68 S N 6.537 122.193 115.700 -0.073 0.000 2.542 68 S HA 0.687 5.157 4.470 0.000 0.000 0.293 68 S C -0.809 173.791 174.600 -0.001 0.000 1.089 68 S CA -0.664 57.511 58.200 -0.043 0.000 0.961 68 S CB 1.123 64.373 63.200 0.082 0.000 1.062 68 S HN 0.679 nan 8.310 nan 0.000 0.483 69 I N 2.926 123.495 120.570 -0.003 0.000 2.945 69 I HA 0.439 4.609 4.170 0.000 0.000 0.292 69 I C -0.367 175.894 176.117 0.240 0.000 1.093 69 I CA 0.230 61.552 61.300 0.037 0.000 1.336 69 I CB 0.641 38.584 38.000 -0.096 0.000 1.435 69 I HN 0.664 nan 8.210 nan 0.000 0.593 70 K N 4.882 125.384 120.400 0.171 0.000 2.621 70 K HA 0.406 4.726 4.320 0.000 0.000 0.233 70 K C -1.581 175.042 176.600 0.038 0.000 0.972 70 K CA -0.598 55.766 56.287 0.128 0.000 0.988 70 K CB 1.540 34.087 32.500 0.078 0.000 1.187 70 K HN 0.324 nan 8.250 nan 0.000 0.471 71 V N 4.619 124.544 119.914 0.019 0.000 2.408 71 V HA 0.074 4.195 4.120 0.000 0.000 0.267 71 V C -1.507 174.581 176.094 -0.010 0.000 1.047 71 V CA -1.679 60.614 62.300 -0.013 0.000 0.937 71 V CB 1.004 32.810 31.823 -0.028 0.000 0.999 71 V HN 0.532 nan 8.190 nan 0.000 0.472 72 P HA -0.222 nan 4.420 nan 0.000 0.224 72 P C 0.599 177.897 177.300 -0.004 0.000 1.153 72 P CA 1.712 64.805 63.100 -0.011 0.000 0.947 72 P CB 0.172 31.868 31.700 -0.008 0.000 0.790 73 D N -2.112 118.287 120.400 -0.002 0.000 2.593 73 D HA 0.183 4.823 4.640 0.000 0.000 0.241 73 D C 0.793 177.096 176.300 0.006 0.000 1.257 73 D CA 0.004 54.006 54.000 0.004 0.000 0.828 73 D CB -0.157 40.644 40.800 0.003 0.000 1.049 73 D HN 0.056 nan 8.370 nan 0.000 0.490 74 G N 2.035 110.838 108.800 0.005 0.000 2.365 74 G HA2 0.160 4.120 3.960 0.000 0.000 0.249 74 G HA3 0.160 4.120 3.960 0.000 0.000 0.249 74 G C -1.505 173.409 174.900 0.022 0.000 1.288 74 G CA -0.731 44.376 45.100 0.012 0.000 0.887 74 G HN -0.071 nan 8.290 nan 0.000 0.524 75 P HA -0.173 nan 4.420 nan 0.000 0.215 75 P C 1.959 179.279 177.300 0.033 0.000 1.163 75 P CA 0.577 63.692 63.100 0.025 0.000 0.894 75 P CB 0.237 31.951 31.700 0.024 0.000 0.791 76 L N -0.930 120.322 121.223 0.048 0.000 2.084 76 L HA -0.030 4.310 4.340 0.000 0.000 0.202 76 L C 2.167 179.078 176.870 0.067 0.000 1.074 76 L CA 2.444 57.319 54.840 0.059 0.000 0.757 76 L CB -1.780 40.333 42.059 0.089 0.000 0.918 76 L HN 0.011 nan 8.230 nan 0.000 0.444 77 T N -3.057 111.555 114.554 0.096 0.000 3.035 77 T HA -0.098 4.252 4.350 0.000 0.000 0.268 77 T C 1.946 176.650 174.700 0.008 0.000 1.109 77 T CA 1.000 63.165 62.100 0.108 0.000 1.119 77 T CB -0.897 68.078 68.868 0.178 0.000 0.900 77 T HN 0.515 nan 8.240 nan 0.000 0.503 78 S N 1.791 117.494 115.700 0.006 0.000 2.419 78 S HA -0.065 4.406 4.470 0.000 0.000 0.233 78 S C 2.142 176.743 174.600 0.001 0.000 1.016 78 S CA 0.415 58.607 58.200 -0.013 0.000 0.974 78 S CB -0.358 62.856 63.200 0.023 0.000 0.786 78 S HN 0.623 nan 8.310 nan 0.000 0.492 79 R N -0.090 120.427 120.500 0.029 0.000 2.087 79 R HA 0.359 4.699 4.340 0.000 0.000 0.216 79 R C 2.261 178.562 176.300 0.001 0.000 1.114 79 R CA 0.577 56.728 56.100 0.085 0.000 1.002 79 R CB -0.670 29.660 30.300 0.050 0.000 0.903 79 R HN 0.281 nan 8.270 nan 0.000 0.445 80 L N 2.546 123.756 121.223 -0.022 0.000 2.129 80 L HA -0.233 4.107 4.340 0.000 0.000 0.212 80 L C 2.442 179.230 176.870 -0.138 0.000 1.087 80 L CA 1.782 56.611 54.840 -0.019 0.000 0.757 80 L CB -0.444 41.682 42.059 0.113 0.000 0.896 80 L HN 0.242 nan 8.230 nan 0.000 0.434 81 Q N -2.198 117.359 119.800 -0.406 0.000 2.368 81 Q HA -0.234 4.106 4.340 0.000 0.000 0.210 81 Q C 1.115 176.677 176.000 -0.729 0.000 0.982 81 Q CA 1.690 56.911 55.803 -0.971 0.000 0.884 81 Q CB -0.612 27.679 28.738 -0.745 0.000 0.933 81 Q HN 0.594 nan 8.270 nan 0.000 0.460 82 H N 0.216 119.155 119.070 -0.218 0.000 2.539 82 H HA 0.270 4.826 4.556 0.000 0.000 0.269 82 H C 0.374 175.645 175.328 -0.094 0.000 0.980 82 H CA -0.183 55.786 56.048 -0.132 0.000 1.152 82 H CB 0.088 29.788 29.762 -0.102 0.000 1.407 82 H HN 0.207 nan 8.280 nan 0.000 0.564 83 L N 1.784 122.975 121.223 -0.054 0.000 2.543 83 L HA -0.078 4.262 4.340 0.000 0.000 0.285 83 L C 0.390 177.265 176.870 0.008 0.000 1.236 83 L CA 1.144 55.946 54.840 -0.063 0.000 0.871 83 L CB 0.376 42.305 42.059 -0.217 0.000 1.121 83 L HN 0.068 nan 8.230 nan 0.000 0.501 84 K N 2.272 122.675 120.400 0.005 0.000 2.482 84 K HA 0.359 4.679 4.320 0.000 0.000 0.257 84 K C -1.003 175.614 176.600 0.028 0.000 0.969 84 K CA -1.001 55.304 56.287 0.031 0.000 0.842 84 K CB 1.822 34.337 32.500 0.025 0.000 1.359 84 K HN 0.432 nan 8.250 nan 0.000 0.441 85 E N 0.231 120.456 120.200 0.041 0.000 2.529 85 E HA -0.022 4.328 4.350 0.000 0.000 0.259 85 E C 0.755 177.372 176.600 0.029 0.000 0.966 85 E CA 1.266 57.691 56.400 0.042 0.000 0.937 85 E CB 0.219 29.943 29.700 0.040 0.000 0.923 85 E HN 0.863 nan 8.360 nan 0.000 0.468 86 G N 3.314 112.134 108.800 0.033 0.000 2.258 86 G HA2 -0.229 3.731 3.960 0.000 0.000 0.233 86 G HA3 -0.229 3.731 3.960 0.000 0.000 0.233 86 G C 0.038 174.950 174.900 0.019 0.000 1.006 86 G CA -0.004 45.111 45.100 0.026 0.000 0.620 86 G HN 0.579 nan 8.290 nan 0.000 0.511 87 D N 1.710 122.116 120.400 0.010 0.000 2.400 87 D HA 0.406 5.046 4.640 0.000 0.000 0.238 87 D C 0.791 177.091 176.300 0.001 0.000 1.157 87 D CA 0.388 54.385 54.000 -0.005 0.000 0.889 87 D CB 0.511 41.294 40.800 -0.029 0.000 1.199 87 D HN 0.558 nan 8.370 nan 0.000 0.436 88 E N 0.100 120.298 120.200 -0.002 0.000 2.301 88 E HA 0.441 4.791 4.350 0.000 0.000 0.275 88 E C -0.628 175.967 176.600 -0.009 0.000 1.030 88 E CA -0.700 55.706 56.400 0.009 0.000 0.852 88 E CB 1.499 31.207 29.700 0.013 0.000 1.060 88 E HN 0.137 nan 8.360 nan 0.000 0.401 89 L N 3.065 124.297 121.223 0.014 0.000 2.438 89 L HA 0.388 4.728 4.340 0.000 0.000 0.270 89 L C -1.177 175.711 176.870 0.029 0.000 0.972 89 L CA -0.253 54.584 54.840 -0.004 0.000 0.831 89 L CB 1.523 43.597 42.059 0.024 0.000 1.273 89 L HN 0.562 nan 8.230 nan 0.000 0.405 90 M N 4.728 124.331 119.600 0.005 0.000 2.216 90 M HA 0.543 5.023 4.480 0.000 0.000 0.356 90 M C -1.031 175.291 176.300 0.037 0.000 1.205 90 M CA -0.501 54.819 55.300 0.033 0.000 1.122 90 M CB 1.484 34.092 32.600 0.014 0.000 1.571 90 M HN 0.387 nan 8.290 nan 0.000 0.464 91 V N 1.964 121.943 119.914 0.108 0.000 2.686 91 V HA 0.352 4.472 4.120 0.000 0.000 0.306 91 V C -0.082 176.107 176.094 0.158 0.000 1.065 91 V CA -0.934 61.451 62.300 0.142 0.000 0.894 91 V CB 2.089 34.053 31.823 0.235 0.000 1.004 91 V HN 1.008 nan 8.190 nan 0.000 0.424 92 S N 4.690 120.453 115.700 0.105 0.000 2.600 92 S HA 0.348 4.818 4.470 0.000 0.000 0.265 92 S C 0.847 175.492 174.600 0.074 0.000 1.325 92 S CA -0.464 57.760 58.200 0.040 0.000 1.002 92 S CB 0.984 64.205 63.200 0.035 0.000 0.921 92 S HN 0.675 nan 8.310 nan 0.000 0.554 93 R N 0.200 120.655 120.500 -0.076 0.000 2.161 93 R HA 0.157 4.497 4.340 0.000 0.000 0.213 93 R C 0.354 176.710 176.300 0.094 0.000 1.055 93 R CA 0.731 56.802 56.100 -0.048 0.000 0.996 93 R CB -0.091 30.046 30.300 -0.272 0.000 0.901 93 R HN 0.588 nan 8.270 nan 0.000 0.456 94 K N 1.509 121.930 120.400 0.035 0.000 2.507 94 K HA 0.293 4.613 4.320 0.000 0.000 0.253 94 K C -2.587 173.996 176.600 -0.027 0.000 0.969 94 K CA -2.057 54.244 56.287 0.023 0.000 0.908 94 K CB 1.699 34.197 32.500 -0.003 0.000 1.127 94 K HN -0.231 nan 8.250 nan 0.000 0.437 95 P HA 0.197 nan 4.420 nan 0.000 0.273 95 P C -0.730 176.429 177.300 -0.235 0.000 1.250 95 P CA -0.465 62.557 63.100 -0.130 0.000 0.793 95 P CB 1.083 32.771 31.700 -0.020 0.000 1.011 96 T N -1.816 112.437 114.554 -0.501 0.000 2.661 96 T HA 0.647 4.997 4.350 0.000 0.000 0.305 96 T C -1.306 173.034 174.700 -0.600 0.000 1.441 96 T CA 0.178 61.999 62.100 -0.464 0.000 0.999 96 T CB 0.744 69.352 68.868 -0.434 0.000 1.650 96 T HN 0.762 nan 8.240 nan 0.000 0.489 97 G N -0.039 108.621 108.800 -0.234 0.000 2.334 97 G HA2 0.282 4.242 3.960 0.000 0.000 0.566 97 G HA3 0.282 4.242 3.960 0.000 0.000 0.566 97 G C 0.373 175.325 174.900 0.085 0.000 1.413 97 G CA 0.811 45.958 45.100 0.077 0.000 0.993 97 G HN 1.384 nan 8.290 nan 0.000 0.642 98 T N -1.336 113.295 114.554 0.128 0.000 3.044 98 T HA 0.234 4.584 4.350 0.000 0.000 0.250 98 T C 1.560 176.311 174.700 0.086 0.000 1.081 98 T CA 0.416 62.566 62.100 0.084 0.000 1.040 98 T CB -0.075 68.837 68.868 0.073 0.000 0.962 98 T HN 0.559 nan 8.240 nan 0.000 0.506 99 L N 3.704 124.993 121.223 0.110 0.000 2.511 99 L HA 0.354 4.694 4.340 0.000 0.000 0.239 99 L C 0.002 176.906 176.870 0.058 0.000 1.400 99 L CA -0.656 54.254 54.840 0.116 0.000 1.226 99 L CB -0.751 41.404 42.059 0.159 0.000 1.475 99 L HN 0.266 nan 8.230 nan 0.000 0.428 100 V N -4.564 115.372 119.914 0.036 0.000 2.715 100 V HA 0.360 4.480 4.120 0.000 0.000 0.310 100 V C 1.292 177.396 176.094 0.016 0.000 1.054 100 V CA -0.846 61.453 62.300 -0.001 0.000 0.928 100 V CB 1.730 33.575 31.823 0.038 0.000 1.007 100 V HN 0.271 nan 8.190 nan 0.000 0.437 101 H N 1.395 120.509 119.070 0.073 0.000 2.353 101 H HA -0.123 4.433 4.556 0.000 0.000 0.298 101 H C 1.571 176.935 175.328 0.060 0.000 1.103 101 H CA 2.629 58.725 56.048 0.080 0.000 1.293 101 H CB -0.012 29.784 29.762 0.056 0.000 1.372 101 H HN 0.840 nan 8.280 nan 0.000 0.501 102 D N 0.626 121.123 120.400 0.162 0.000 2.265 102 D HA -0.107 4.533 4.640 0.000 0.000 0.208 102 D C 0.880 177.223 176.300 0.071 0.000 0.977 102 D CA 0.957 55.010 54.000 0.088 0.000 0.871 102 D CB -0.214 40.619 40.800 0.056 0.000 0.925 102 D HN 0.374 nan 8.370 nan 0.000 0.485 103 D N -0.164 120.282 120.400 0.077 0.000 2.358 103 D HA 0.135 4.775 4.640 0.000 0.000 0.224 103 D C 0.100 176.443 176.300 0.072 0.000 1.123 103 D CA -0.014 54.020 54.000 0.057 0.000 0.833 103 D CB 0.487 41.312 40.800 0.041 0.000 0.946 103 D HN 0.192 nan 8.370 nan 0.000 0.505 104 L N 1.043 122.332 121.223 0.111 0.000 2.333 104 L HA 0.365 4.705 4.340 0.000 0.000 0.280 104 L C 0.241 177.176 176.870 0.108 0.000 1.004 104 L CA -0.766 54.158 54.840 0.141 0.000 0.820 104 L CB 2.231 44.434 42.059 0.241 0.000 1.247 104 L HN -0.282 nan 8.230 nan 0.000 0.416 105 L N 4.133 125.407 121.223 0.084 0.000 2.482 105 L HA 0.163 4.503 4.340 0.000 0.000 0.273 105 L C -1.947 174.944 176.870 0.033 0.000 1.228 105 L CA -1.517 53.350 54.840 0.045 0.000 0.827 105 L CB 0.011 42.094 42.059 0.040 0.000 1.099 105 L HN 0.305 nan 8.230 nan 0.000 0.494 106 P HA 0.086 nan 4.420 nan 0.000 0.265 106 P C -0.258 177.010 177.300 -0.053 0.000 1.187 106 P CA 0.260 63.305 63.100 -0.091 0.000 0.766 106 P CB 0.675 32.321 31.700 -0.090 0.000 0.820 107 G N 1.326 110.067 108.800 -0.099 0.000 2.606 107 G HA2 0.320 4.280 3.960 0.000 0.000 0.300 107 G HA3 0.320 4.280 3.960 0.000 0.000 0.300 107 G C -0.259 174.616 174.900 -0.041 0.000 1.360 107 G CA -0.585 44.517 45.100 0.003 0.000 0.783 107 G HN 0.274 nan 8.290 nan 0.000 0.484 108 K N -1.059 119.321 120.400 -0.034 0.000 2.350 108 K HA 0.191 4.512 4.320 0.000 0.000 0.196 108 K C -0.034 176.628 176.600 0.103 0.000 1.084 108 K CA 0.373 56.589 56.287 -0.118 0.000 0.967 108 K CB 0.476 32.704 32.500 -0.454 0.000 0.950 108 K HN 0.577 nan 8.250 nan 0.000 0.512 109 H N 0.013 119.241 119.070 0.264 0.000 2.538 109 H HA 0.349 4.905 4.556 0.000 0.000 0.353 109 H C -1.511 173.760 175.328 -0.096 0.000 1.109 109 H CA -1.110 54.985 56.048 0.077 0.000 1.192 109 H CB 2.253 32.031 29.762 0.026 0.000 1.555 109 H HN -0.137 nan 8.280 nan 0.000 0.518 110 L N 3.688 124.667 121.223 -0.406 0.000 2.316 110 L HA 0.319 4.659 4.340 0.000 0.000 0.280 110 L C -1.654 174.956 176.870 -0.433 0.000 1.006 110 L CA -0.535 53.901 54.840 -0.672 0.000 0.836 110 L CB -0.025 41.198 42.059 -1.393 0.000 1.221 110 L HN 0.538 nan 8.230 nan 0.000 0.418 111 Y N 5.423 125.606 120.300 -0.194 0.000 2.327 111 Y HA 0.483 5.033 4.550 0.000 0.000 0.336 111 Y C -0.139 175.590 175.900 -0.285 0.000 1.035 111 Y CA -0.193 57.816 58.100 -0.151 0.000 1.165 111 Y CB 1.238 39.682 38.460 -0.028 0.000 1.181 111 Y HN 0.427 nan 8.280 nan 0.000 0.494 112 L N 6.287 127.347 121.223 -0.272 0.000 2.313 112 L HA 0.390 4.730 4.340 0.000 0.000 0.273 112 L C -1.019 175.687 176.870 -0.273 0.000 1.028 112 L CA -0.298 54.079 54.840 -0.773 0.000 0.871 112 L CB 0.385 41.822 42.059 -1.037 0.000 1.242 112 L HN 0.473 nan 8.230 nan 0.000 0.434 113 L N 3.439 124.638 121.223 -0.040 0.000 2.255 113 L HA 0.490 4.830 4.340 0.000 0.000 0.289 113 L C 0.341 177.433 176.870 0.369 0.000 1.046 113 L CA -0.058 54.889 54.840 0.178 0.000 0.816 113 L CB 1.078 43.210 42.059 0.122 0.000 1.197 113 L HN 0.640 nan 8.230 nan 0.000 0.427 114 S N 1.354 117.281 115.700 0.378 0.000 2.627 114 S HA 0.896 5.366 4.470 0.000 0.000 0.283 114 S C -0.430 174.362 174.600 0.319 0.000 1.127 114 S CA -0.625 57.806 58.200 0.386 0.000 0.863 114 S CB 2.406 65.889 63.200 0.471 0.000 1.121 114 S HN 0.540 nan 8.310 nan 0.000 0.479 115 T N -1.828 112.889 114.554 0.273 0.000 2.909 115 T HA 0.776 5.126 4.350 0.000 0.000 0.299 115 T C 0.891 175.755 174.700 0.273 0.000 1.073 115 T CA -0.035 62.194 62.100 0.216 0.000 0.999 115 T CB 0.698 69.632 68.868 0.109 0.000 1.098 115 T HN 2.264 nan 8.240 nan 0.000 0.477 116 G N 2.403 111.355 108.800 0.252 0.000 2.634 116 G HA2 -0.380 3.580 3.960 0.000 0.000 0.309 116 G HA3 -0.380 3.580 3.960 0.000 0.000 0.309 116 G C 1.172 176.299 174.900 0.379 0.000 1.265 116 G CA 1.780 47.047 45.100 0.279 0.000 0.998 116 G HN 2.113 nan 8.290 nan 0.000 0.551 117 T N -0.908 113.664 114.554 0.030 0.000 3.113 117 T HA 0.280 4.630 4.350 0.000 0.000 0.263 117 T C 2.369 177.047 174.700 -0.036 0.000 1.143 117 T CA 1.384 63.327 62.100 -0.262 0.000 1.090 117 T CB -0.320 68.238 68.868 -0.517 0.000 0.922 117 T HN 1.721 nan 8.240 nan 0.000 0.521 118 G N 1.419 110.244 108.800 0.041 0.000 2.501 118 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 118 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 118 G C 1.316 176.111 174.900 -0.175 0.000 1.114 118 G CA 0.697 45.761 45.100 -0.061 0.000 0.757 118 G HN 0.588 nan 8.290 nan 0.000 0.559 119 M N 0.610 120.204 119.600 -0.010 0.000 2.476 119 M HA 0.235 4.715 4.480 0.000 0.000 0.262 119 M C 2.622 178.842 176.300 -0.133 0.000 1.079 119 M CA 1.041 56.290 55.300 -0.084 0.000 1.104 119 M CB -0.055 32.315 32.600 -0.383 0.000 1.409 119 M HN 0.262 nan 8.290 nan 0.000 0.467 120 A N 2.235 125.059 122.820 0.006 0.000 1.869 120 A HA -0.172 4.148 4.320 0.000 0.000 0.218 120 A C -0.303 177.194 177.584 -0.144 0.000 1.203 120 A CA 2.097 54.142 52.037 0.013 0.000 0.638 120 A CB -2.321 16.732 19.000 0.088 0.000 0.831 120 A HN 0.494 nan 8.150 nan 0.000 0.450 121 P HA -0.132 nan 4.420 nan 0.000 0.220 121 P C 0.934 178.217 177.300 -0.029 0.000 1.148 121 P CA 0.977 63.968 63.100 -0.181 0.000 0.803 121 P CB -0.263 31.278 31.700 -0.265 0.000 0.782 122 F N -0.394 119.533 119.950 -0.038 0.000 2.502 122 F HA 0.043 4.570 4.527 0.000 0.000 0.298 122 F C 2.423 178.180 175.800 -0.072 0.000 1.111 122 F CA 0.033 58.003 58.000 -0.051 0.000 1.445 122 F CB -1.649 37.331 39.000 -0.034 0.000 1.081 122 F HN -0.175 nan 8.300 nan 0.000 0.558 123 L N -1.360 119.869 121.223 0.009 0.000 2.093 123 L HA -0.188 4.152 4.340 0.000 0.000 0.208 123 L C 2.655 179.532 176.870 0.012 0.000 1.085 123 L CA 1.322 56.104 54.840 -0.097 0.000 0.755 123 L CB -0.751 41.059 42.059 -0.414 0.000 0.904 123 L HN 0.113 nan 8.230 nan 0.000 0.435 124 S N -0.439 115.271 115.700 0.018 0.000 2.355 124 S HA -0.127 4.343 4.470 0.000 0.000 0.222 124 S C 2.002 176.659 174.600 0.096 0.000 1.031 124 S CA 1.046 59.283 58.200 0.062 0.000 0.993 124 S CB -0.067 63.197 63.200 0.107 0.000 0.859 124 S HN 0.157 nan 8.310 nan 0.000 0.453 125 V N 3.533 123.512 119.914 0.109 0.000 2.287 125 V HA -0.194 3.926 4.120 0.000 0.000 0.248 125 V C 2.239 178.352 176.094 0.033 0.000 1.053 125 V CA 2.018 64.361 62.300 0.071 0.000 1.027 125 V CB -0.907 30.952 31.823 0.060 0.000 0.646 125 V HN 0.774 nan 8.190 nan 0.000 0.447 126 I N -1.786 118.834 120.570 0.085 0.000 3.176 126 I HA -0.119 4.051 4.170 0.000 0.000 0.275 126 I C 1.739 178.035 176.117 0.299 0.000 1.298 126 I CA 1.325 62.711 61.300 0.142 0.000 1.445 126 I CB -0.424 37.690 38.000 0.191 0.000 1.075 126 I HN 0.333 nan 8.210 nan 0.000 0.482 127 Q N 0.752 120.702 119.800 0.251 0.000 2.219 127 Q HA 0.148 4.489 4.340 0.000 0.000 0.209 127 Q C -0.358 175.730 176.000 0.147 0.000 0.854 127 Q CA -0.183 55.835 55.803 0.359 0.000 0.960 127 Q CB 0.500 29.497 28.738 0.432 0.000 1.116 127 Q HN 0.388 nan 8.270 nan 0.000 0.500 128 D N 0.807 121.218 120.400 0.018 0.000 2.359 128 D HA 0.140 4.780 4.640 0.000 0.000 0.230 128 D C -1.975 174.187 176.300 -0.231 0.000 1.118 128 D CA -2.342 51.660 54.000 0.003 0.000 0.844 128 D CB 1.723 42.581 40.800 0.095 0.000 1.059 128 D HN -0.164 nan 8.370 nan 0.000 0.493 129 P HA -0.149 nan 4.420 nan 0.000 0.218 129 P C 1.002 178.197 177.300 -0.174 0.000 1.146 129 P CA 0.895 63.809 63.100 -0.311 0.000 0.813 129 P CB 0.307 31.835 31.700 -0.287 0.000 0.778 130 E N -0.988 119.099 120.200 -0.189 0.000 2.204 130 E HA -0.140 4.210 4.350 0.000 0.000 0.194 130 E C 1.373 177.723 176.600 -0.417 0.000 0.989 130 E CA 1.281 57.525 56.400 -0.260 0.000 0.824 130 E CB -0.316 29.234 29.700 -0.250 0.000 0.756 130 E HN 0.151 nan 8.360 nan 0.000 0.477 131 T N -0.026 114.277 114.554 -0.419 0.000 2.746 131 T HA -0.174 4.176 4.350 0.000 0.000 0.267 131 T C 1.183 175.675 174.700 -0.347 0.000 1.039 131 T CA 1.491 63.353 62.100 -0.395 0.000 1.142 131 T CB -0.372 68.218 68.868 -0.462 0.000 0.866 131 T HN 0.324 nan 8.240 nan 0.000 0.444 132 Y N 1.431 121.692 120.300 -0.065 0.000 2.457 132 Y HA 0.097 4.647 4.550 0.000 0.000 0.292 132 Y C 2.381 178.249 175.900 -0.053 0.000 1.125 132 Y CA 0.139 58.220 58.100 -0.032 0.000 1.254 132 Y CB -0.403 38.016 38.460 -0.068 0.000 1.012 132 Y HN 0.337 nan 8.280 nan 0.000 0.555 133 E N 0.008 120.197 120.200 -0.018 0.000 2.152 133 E HA -0.113 4.237 4.350 0.000 0.000 0.192 133 E C 1.945 178.456 176.600 -0.147 0.000 0.983 133 E CA 0.767 57.124 56.400 -0.070 0.000 0.818 133 E CB -0.039 29.593 29.700 -0.113 0.000 0.758 133 E HN 0.436 nan 8.360 nan 0.000 0.467 134 R N -0.691 119.659 120.500 -0.250 0.000 2.254 134 R HA 0.097 4.438 4.340 0.000 0.000 0.195 134 R C -0.082 175.785 176.300 -0.721 0.000 0.957 134 R CA 0.406 56.199 56.100 -0.511 0.000 1.024 134 R CB 0.419 30.285 30.300 -0.722 0.000 0.952 134 R HN 0.109 nan 8.270 nan 0.000 0.484 135 Y N -0.636 119.620 120.300 -0.073 0.000 2.545 135 Y HA 0.220 4.770 4.550 0.000 0.000 0.348 135 Y C 0.901 176.816 175.900 0.026 0.000 1.002 135 Y CA -1.002 57.081 58.100 -0.028 0.000 1.039 135 Y CB 1.714 40.153 38.460 -0.036 0.000 1.271 135 Y HN -0.213 nan 8.280 nan 0.000 0.467 136 E N 0.746 121.076 120.200 0.218 0.000 2.170 136 E HA 0.056 4.406 4.350 0.000 0.000 0.191 136 E C -0.324 176.397 176.600 0.202 0.000 0.981 136 E CA 0.760 57.266 56.400 0.176 0.000 0.830 136 E CB 0.402 30.194 29.700 0.153 0.000 0.775 136 E HN 0.252 nan 8.360 nan 0.000 0.470 137 K N 0.699 121.245 120.400 0.244 0.000 2.498 137 K HA 0.454 4.774 4.320 0.000 0.000 0.254 137 K C -1.162 175.432 176.600 -0.010 0.000 0.933 137 K CA -0.728 55.619 56.287 0.100 0.000 0.806 137 K CB 2.817 35.301 32.500 -0.027 0.000 1.301 137 K HN -0.204 nan 8.250 nan 0.000 0.432 138 V N 3.531 123.402 119.914 -0.071 0.000 2.483 138 V HA 0.449 4.569 4.120 0.000 0.000 0.297 138 V C -0.754 175.219 176.094 -0.202 0.000 1.027 138 V CA -0.887 61.296 62.300 -0.196 0.000 0.855 138 V CB 1.531 33.275 31.823 -0.131 0.000 0.995 138 V HN 0.550 nan 8.190 nan 0.000 0.424 139 I N 6.029 126.387 120.570 -0.353 0.000 2.354 139 I HA 0.415 4.585 4.170 0.000 0.000 0.286 139 I C -0.493 175.555 176.117 -0.116 0.000 1.007 139 I CA -0.403 60.736 61.300 -0.268 0.000 1.167 139 I CB 1.543 39.223 38.000 -0.534 0.000 1.320 139 I HN 0.431 nan 8.210 nan 0.000 0.458 140 L N 8.729 129.976 121.223 0.039 0.000 2.259 140 L HA 0.549 4.889 4.340 0.000 0.000 0.288 140 L C -0.595 176.416 176.870 0.236 0.000 1.051 140 L CA -0.153 54.758 54.840 0.119 0.000 0.824 140 L CB 0.851 43.035 42.059 0.208 0.000 1.206 140 L HN 0.335 nan 8.230 nan 0.000 0.429 141 V N 5.713 125.756 119.914 0.215 0.000 2.407 141 V HA 0.328 4.448 4.120 0.000 0.000 0.278 141 V C -0.267 176.018 176.094 0.319 0.000 1.037 141 V CA -0.512 61.952 62.300 0.274 0.000 0.900 141 V CB 1.058 33.035 31.823 0.258 0.000 0.983 141 V HN 0.780 nan 8.190 nan 0.000 0.459 142 H N 3.597 122.743 119.070 0.127 0.000 2.860 142 H HA 0.527 5.084 4.556 0.000 0.000 0.312 142 H C 0.055 175.394 175.328 0.018 0.000 0.995 142 H CA -0.569 55.556 56.048 0.127 0.000 1.311 142 H CB 1.356 31.236 29.762 0.196 0.000 1.478 142 H HN 0.818 nan 8.280 nan 0.000 0.508 143 G N 4.156 112.936 108.800 -0.034 0.000 2.325 143 G HA2 0.462 4.422 3.960 0.000 0.000 0.298 143 G HA3 0.462 4.422 3.960 0.000 0.000 0.298 143 G C -0.318 174.404 174.900 -0.297 0.000 1.134 143 G CA -0.206 44.791 45.100 -0.172 0.000 0.876 143 G HN 0.495 nan 8.290 nan 0.000 0.452 144 V N 0.644 120.337 119.914 -0.368 0.000 3.160 144 V HA 0.612 4.732 4.120 0.000 0.000 0.310 144 V C 1.155 177.049 176.094 -0.334 0.000 1.181 144 V CA -1.159 60.943 62.300 -0.330 0.000 1.047 144 V CB 1.934 33.541 31.823 -0.360 0.000 1.068 144 V HN 0.721 nan 8.190 nan 0.000 0.441 145 R N 0.152 120.424 120.500 -0.380 0.000 2.062 145 R HA 0.181 4.521 4.340 0.000 0.000 0.226 145 R C -0.229 175.612 176.300 -0.766 0.000 1.125 145 R CA 0.905 56.598 56.100 -0.679 0.000 0.966 145 R CB 0.167 29.926 30.300 -0.902 0.000 0.861 145 R HN 0.753 nan 8.270 nan 0.000 0.433 146 W N -1.000 120.243 121.300 -0.095 0.000 2.689 146 W HA 0.319 4.979 4.660 0.000 0.000 0.340 146 W C 0.993 177.435 176.519 -0.128 0.000 1.060 146 W CA -1.315 55.983 57.345 -0.079 0.000 1.218 146 W CB 1.457 30.902 29.460 -0.024 0.000 1.410 146 W HN -0.349 nan 8.180 nan 0.000 0.528 147 V N 1.315 121.319 119.914 0.150 0.000 2.392 147 V HA -0.338 3.782 4.120 0.000 0.000 0.249 147 V C 2.213 178.357 176.094 0.082 0.000 1.059 147 V CA 2.628 64.927 62.300 -0.001 0.000 1.051 147 V CB -1.096 30.799 31.823 0.122 0.000 0.658 147 V HN 0.795 nan 8.190 nan 0.000 0.455 148 S N 0.123 115.923 115.700 0.167 0.000 2.469 148 S HA -0.220 4.250 4.470 0.000 0.000 0.238 148 S C 1.570 176.295 174.600 0.208 0.000 0.998 148 S CA 1.551 59.861 58.200 0.184 0.000 0.957 148 S CB -0.505 62.792 63.200 0.162 0.000 0.764 148 S HN 0.766 nan 8.310 nan 0.000 0.514 149 E N 0.572 120.879 120.200 0.179 0.000 2.489 149 E HA 0.210 4.560 4.350 0.000 0.000 0.193 149 E C -0.060 176.620 176.600 0.133 0.000 1.057 149 E CA -0.059 56.449 56.400 0.180 0.000 0.866 149 E CB -0.104 29.681 29.700 0.142 0.000 0.916 149 E HN 0.555 nan 8.360 nan 0.000 0.500 150 L N 2.174 123.434 121.223 0.061 0.000 2.437 150 L HA 0.168 4.508 4.340 0.000 0.000 0.243 150 L C 0.451 177.350 176.870 0.049 0.000 1.346 150 L CA -0.756 54.142 54.840 0.097 0.000 1.233 150 L CB -0.398 41.688 42.059 0.046 0.000 1.436 150 L HN 0.027 nan 8.230 nan 0.000 0.416 151 A N 0.491 123.238 122.820 -0.121 0.000 2.466 151 A HA 0.192 4.512 4.320 0.000 0.000 0.238 151 A C 0.438 177.544 177.584 -0.798 0.000 1.074 151 A CA 0.096 51.549 52.037 -0.974 0.000 0.774 151 A CB -0.175 17.872 19.000 -1.588 0.000 1.015 151 A HN 0.686 nan 8.150 nan 0.000 0.498 152 Y N -1.263 118.224 120.300 -1.355 0.000 4.798 152 Y HA -0.345 4.205 4.550 0.000 0.000 0.237 152 Y C 1.912 177.719 175.900 -0.155 0.000 1.017 152 Y CA 1.048 58.853 58.100 -0.493 0.000 2.010 152 Y CB -2.128 36.072 38.460 -0.432 0.000 1.582 152 Y HN 0.893 nan 8.280 nan 0.000 0.621 153 A N 0.238 123.057 122.820 -0.002 0.000 1.884 153 A HA -0.288 4.032 4.320 0.000 0.000 0.219 153 A C 2.115 179.726 177.584 0.045 0.000 1.197 153 A CA 2.363 54.437 52.037 0.061 0.000 0.637 153 A CB -0.533 18.591 19.000 0.207 0.000 0.827 153 A HN 0.561 nan 8.150 nan 0.000 0.450 154 D N -1.459 119.019 120.400 0.130 0.000 2.117 154 D HA -0.136 4.505 4.640 0.000 0.000 0.197 154 D C 1.729 178.085 176.300 0.094 0.000 0.987 154 D CA 1.479 55.547 54.000 0.114 0.000 0.829 154 D CB -0.398 40.489 40.800 0.144 0.000 0.961 154 D HN 0.516 nan 8.370 nan 0.000 0.460 155 F N 1.568 121.557 119.950 0.065 0.000 2.095 155 F HA -0.195 4.332 4.527 0.000 0.000 0.298 155 F C 2.271 178.080 175.800 0.015 0.000 1.104 155 F CA 1.321 59.371 58.000 0.082 0.000 1.232 155 F CB -0.217 38.906 39.000 0.205 0.000 0.987 155 F HN -0.150 nan 8.300 nan 0.000 0.475 156 I N 0.160 120.608 120.570 -0.204 0.000 2.226 156 I HA -0.289 3.881 4.170 0.000 0.000 0.245 156 I C 2.420 178.335 176.117 -0.337 0.000 1.100 156 I CA 1.905 62.969 61.300 -0.394 0.000 1.374 156 I CB -0.736 36.915 38.000 -0.582 0.000 1.057 156 I HN 0.365 nan 8.210 nan 0.000 0.413 157 T N -2.707 111.708 114.554 -0.231 0.000 3.051 157 T HA 0.090 4.440 4.350 0.000 0.000 0.255 157 T C 1.650 176.308 174.700 -0.071 0.000 1.085 157 T CA 0.383 62.428 62.100 -0.092 0.000 1.109 157 T CB 0.137 69.019 68.868 0.025 0.000 0.921 157 T HN 0.278 nan 8.240 nan 0.000 0.488 158 K N 0.083 120.427 120.400 -0.092 0.000 2.424 158 K HA 0.329 4.649 4.320 0.000 0.000 0.200 158 K C 2.031 178.571 176.600 -0.101 0.000 1.279 158 K CA 0.285 56.533 56.287 -0.065 0.000 0.918 158 K CB 0.437 32.928 32.500 -0.015 0.000 1.287 158 K HN 0.072 nan 8.250 nan 0.000 0.502 159 V N 1.922 121.745 119.914 -0.152 0.000 2.273 159 V HA -0.166 3.954 4.120 0.000 0.000 0.242 159 V C 2.125 178.069 176.094 -0.251 0.000 1.035 159 V CA 1.221 63.429 62.300 -0.153 0.000 1.013 159 V CB -0.306 31.497 31.823 -0.033 0.000 0.652 159 V HN 0.160 nan 8.190 nan 0.000 0.452 160 L N 1.172 122.071 121.223 -0.540 0.000 2.043 160 L HA -0.105 4.235 4.340 0.000 0.000 0.212 160 L C -0.330 176.443 176.870 -0.162 0.000 1.075 160 L CA 2.484 57.083 54.840 -0.401 0.000 0.752 160 L CB -1.705 40.008 42.059 -0.577 0.000 0.891 160 L HN 0.268 nan 8.230 nan 0.000 0.432 161 P HA -0.094 nan 4.420 nan 0.000 0.225 161 P C 0.805 178.050 177.300 -0.090 0.000 1.148 161 P CA 1.018 64.059 63.100 -0.098 0.000 0.779 161 P CB 0.045 31.697 31.700 -0.081 0.000 0.780 162 E N -2.410 117.729 120.200 -0.102 0.000 2.481 162 E HA -0.003 4.347 4.350 0.000 0.000 0.198 162 E C 0.432 176.947 176.600 -0.143 0.000 1.027 162 E CA -0.121 56.215 56.400 -0.107 0.000 0.900 162 E CB -0.727 28.914 29.700 -0.098 0.000 0.993 162 E HN 0.415 nan 8.360 nan 0.000 0.482 163 H N 2.136 121.054 119.070 -0.253 0.000 3.167 163 H HA -0.084 4.472 4.556 0.000 0.000 0.306 163 H C 1.278 176.379 175.328 -0.378 0.000 0.965 163 H CA 0.875 56.706 56.048 -0.361 0.000 1.408 163 H CB 0.635 29.996 29.762 -0.668 0.000 1.406 163 H HN 0.214 nan 8.280 nan 0.000 0.576 164 E N 3.612 123.468 120.200 -0.573 0.000 2.219 164 E HA -0.236 4.114 4.350 0.000 0.000 0.198 164 E C 0.372 176.641 176.600 -0.552 0.000 0.998 164 E CA 1.512 57.567 56.400 -0.575 0.000 0.818 164 E CB 0.116 29.347 29.700 -0.782 0.000 0.741 164 E HN 0.701 nan 8.360 nan 0.000 0.477 165 Y N -1.654 118.681 120.300 0.058 0.000 2.558 165 Y HA 0.126 4.676 4.550 0.000 0.000 0.273 165 Y C 0.872 176.823 175.900 0.084 0.000 1.100 165 Y CA 0.170 58.322 58.100 0.087 0.000 1.276 165 Y CB 0.540 39.102 38.460 0.171 0.000 1.196 165 Y HN 0.193 nan 8.280 nan 0.000 0.527 166 F N -3.512 116.568 119.950 0.215 0.000 2.837 166 F HA 0.612 5.139 4.527 0.000 0.000 0.328 166 F C 1.329 177.041 175.800 -0.146 0.000 1.173 166 F CA -0.755 57.215 58.000 -0.050 0.000 1.160 166 F CB -0.431 38.478 39.000 -0.151 0.000 1.115 166 F HN -0.128 nan 8.300 nan 0.000 0.512 167 G N 0.615 109.344 108.800 -0.119 0.000 2.432 167 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 167 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 167 G C 1.206 176.060 174.900 -0.077 0.000 1.135 167 G CA 1.199 46.241 45.100 -0.097 0.000 0.767 167 G HN 0.293 nan 8.290 nan 0.000 0.550 168 D N 0.114 120.482 120.400 -0.053 0.000 2.144 168 D HA -0.060 4.580 4.640 0.000 0.000 0.200 168 D C 2.652 178.912 176.300 -0.066 0.000 0.978 168 D CA 0.633 54.606 54.000 -0.045 0.000 0.833 168 D CB -0.091 40.696 40.800 -0.022 0.000 0.961 168 D HN 0.171 nan 8.370 nan 0.000 0.470 169 Q N 0.436 120.178 119.800 -0.096 0.000 2.084 169 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 169 Q C 2.504 178.302 176.000 -0.337 0.000 0.978 169 Q CA 0.550 56.238 55.803 -0.191 0.000 0.844 169 Q CB -0.436 28.146 28.738 -0.260 0.000 0.898 169 Q HN 0.214 nan 8.270 nan 0.000 0.426 170 V N 1.462 121.136 119.914 -0.399 0.000 2.261 170 V HA -0.284 3.836 4.120 0.000 0.000 0.246 170 V C 2.286 178.325 176.094 -0.091 0.000 1.047 170 V CA 1.943 64.073 62.300 -0.283 0.000 1.015 170 V CB -0.460 31.278 31.823 -0.141 0.000 0.642 170 V HN 0.351 nan 8.190 nan 0.000 0.446 171 K N -0.185 120.171 120.400 -0.072 0.000 2.063 171 K HA -0.255 4.065 4.320 0.000 0.000 0.208 171 K C 2.246 178.840 176.600 -0.010 0.000 1.048 171 K CA 1.933 58.202 56.287 -0.031 0.000 0.928 171 K CB -0.209 32.271 32.500 -0.032 0.000 0.713 171 K HN 0.590 nan 8.250 nan 0.000 0.442 172 E N 0.991 121.181 120.200 -0.016 0.000 2.158 172 E HA -0.148 4.202 4.350 0.000 0.000 0.191 172 E C 1.284 177.907 176.600 0.038 0.000 0.982 172 E CA 1.065 57.471 56.400 0.010 0.000 0.823 172 E CB 0.321 30.028 29.700 0.011 0.000 0.766 172 E HN 0.209 nan 8.360 nan 0.000 0.468 173 K N -0.332 120.104 120.400 0.060 0.000 2.399 173 K HA 0.129 4.449 4.320 0.000 0.000 0.196 173 K C 0.140 176.824 176.600 0.141 0.000 1.117 173 K CA -0.351 56.014 56.287 0.130 0.000 0.965 173 K CB 0.619 33.273 32.500 0.257 0.000 0.983 173 K HN 0.009 nan 8.250 nan 0.000 0.531 174 L N 2.593 123.908 121.223 0.153 0.000 2.313 174 L HA 0.305 4.645 4.340 0.000 0.000 0.282 174 L C -0.734 176.196 176.870 0.100 0.000 1.092 174 L CA -0.002 54.930 54.840 0.154 0.000 0.831 174 L CB 0.270 42.442 42.059 0.189 0.000 1.159 174 L HN 0.010 nan 8.230 nan 0.000 0.442 175 I N 5.853 126.470 120.570 0.077 0.000 2.378 175 I HA 0.218 4.388 4.170 0.000 0.000 0.291 175 I C -1.219 175.013 176.117 0.192 0.000 0.992 175 I CA -0.817 60.538 61.300 0.092 0.000 1.154 175 I CB 1.355 39.357 38.000 0.003 0.000 1.315 175 I HN 0.533 nan 8.210 nan 0.000 0.448 176 Y N 7.770 128.127 120.300 0.096 0.000 2.328 176 Y HA 0.354 4.904 4.550 0.000 0.000 0.337 176 Y C -1.521 174.514 175.900 0.226 0.000 0.966 176 Y CA -1.193 56.988 58.100 0.136 0.000 1.136 176 Y CB 0.873 39.400 38.460 0.112 0.000 1.170 176 Y HN 0.451 nan 8.280 nan 0.000 0.470 177 Y N 9.777 129.961 120.300 -0.195 0.000 2.863 177 Y HA 0.495 5.045 4.550 0.000 0.000 0.348 177 Y C -2.706 173.012 175.900 -0.303 0.000 1.028 177 Y CA -3.253 54.710 58.100 -0.229 0.000 1.213 177 Y CB 0.689 39.106 38.460 -0.071 0.000 1.120 177 Y HN 0.472 nan 8.280 nan 0.000 0.598 178 P HA 0.228 nan 4.420 nan 0.000 0.275 178 P C -0.976 176.087 177.300 -0.396 0.000 1.228 178 P CA 0.054 62.867 63.100 -0.479 0.000 0.786 178 P CB 2.160 33.603 31.700 -0.428 0.000 0.927 179 L N 2.088 123.084 121.223 -0.378 0.000 2.408 179 L HA 0.512 4.852 4.340 0.000 0.000 0.268 179 L C -0.479 176.149 176.870 -0.403 0.000 0.986 179 L CA -1.040 53.606 54.840 -0.325 0.000 0.820 179 L CB 2.514 44.445 42.059 -0.213 0.000 1.303 179 L HN 0.090 nan 8.230 nan 0.000 0.411 180 V N 0.842 120.551 119.914 -0.342 0.000 2.656 180 V HA 0.380 4.500 4.120 0.000 0.000 0.307 180 V C 0.614 176.595 176.094 -0.188 0.000 1.051 180 V CA -0.212 61.874 62.300 -0.357 0.000 0.893 180 V CB 1.968 33.508 31.823 -0.472 0.000 0.999 180 V HN 0.942 nan 8.190 nan 0.000 0.426 181 T N 0.356 114.768 114.554 -0.236 0.000 2.990 181 T HA 0.169 4.519 4.350 0.000 0.000 0.249 181 T C 1.066 175.645 174.700 -0.202 0.000 1.039 181 T CA 0.006 61.992 62.100 -0.189 0.000 1.036 181 T CB 0.119 68.866 68.868 -0.202 0.000 0.994 181 T HN 0.537 nan 8.240 nan 0.000 0.489 182 R N 0.421 120.730 120.500 -0.319 0.000 2.577 182 R HA 0.500 4.840 4.340 0.000 0.000 0.344 182 R C -0.202 176.105 176.300 0.012 0.000 1.037 182 R CA -0.073 55.852 56.100 -0.292 0.000 1.102 182 R CB 0.811 30.640 30.300 -0.784 0.000 1.313 182 R HN 0.415 nan 8.270 nan 0.000 0.561 183 E N 0.545 120.793 120.200 0.079 0.000 2.390 183 E HA 0.318 4.668 4.350 0.000 0.000 0.277 183 E C -2.830 173.870 176.600 0.166 0.000 0.939 183 E CA -2.510 54.017 56.400 0.212 0.000 0.769 183 E CB 2.694 32.599 29.700 0.341 0.000 1.251 183 E HN -0.210 nan 8.360 nan 0.000 0.450 184 P HA 0.103 nan 4.420 nan 0.000 0.264 184 P C -1.371 176.072 177.300 0.239 0.000 1.193 184 P CA 0.450 63.636 63.100 0.144 0.000 0.763 184 P CB 0.157 31.918 31.700 0.101 0.000 0.810 185 F N 2.136 122.081 119.950 -0.008 0.000 2.678 185 F HA 0.286 4.813 4.527 0.000 0.000 0.308 185 F C 1.264 177.033 175.800 -0.052 0.000 1.118 185 F CA -1.136 56.847 58.000 -0.029 0.000 0.959 185 F CB 1.380 40.348 39.000 -0.053 0.000 1.305 185 F HN 0.239 nan 8.300 nan 0.000 0.443 186 R N 1.540 121.474 120.500 -0.945 0.000 2.127 186 R HA -0.065 4.275 4.340 0.000 0.000 0.238 186 R C -0.724 175.385 176.300 -0.318 0.000 1.134 186 R CA 1.824 57.578 56.100 -0.576 0.000 0.975 186 R CB -0.755 29.152 30.300 -0.655 0.000 0.865 186 R HN 0.613 nan 8.270 nan 0.000 0.447 187 N N 1.282 119.858 118.700 -0.208 0.000 2.531 187 N HA 0.143 4.883 4.740 0.000 0.000 0.268 187 N C -1.285 174.270 175.510 0.075 0.000 1.023 187 N CA -0.614 52.379 53.050 -0.096 0.000 0.896 187 N CB 1.545 39.770 38.487 -0.437 0.000 1.233 187 N HN 0.098 nan 8.380 nan 0.000 0.512 188 Q N 1.235 121.054 119.800 0.032 0.000 2.226 188 Q HA 0.676 5.016 4.340 0.000 0.000 0.256 188 Q C 0.571 176.566 176.000 -0.007 0.000 0.962 188 Q CA -0.621 55.200 55.803 0.030 0.000 0.887 188 Q CB 2.200 30.956 28.738 0.029 0.000 1.282 188 Q HN 0.786 nan 8.270 nan 0.000 0.449 189 G N 1.049 109.829 108.800 -0.034 0.000 2.541 189 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 189 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 189 G C -1.148 173.725 174.900 -0.045 0.000 1.286 189 G CA -1.019 44.061 45.100 -0.034 0.000 0.894 189 G HN 0.475 nan 8.290 nan 0.000 0.575 190 R N 0.414 120.895 120.500 -0.033 0.000 2.410 190 R HA 0.320 4.660 4.340 0.000 0.000 0.288 190 R C 1.903 178.203 176.300 -0.001 0.000 1.051 190 R CA 0.013 56.096 56.100 -0.028 0.000 1.021 190 R CB 1.029 31.311 30.300 -0.031 0.000 1.032 190 R HN 0.815 nan 8.270 nan 0.000 0.481 191 Q N 0.900 120.708 119.800 0.013 0.000 2.224 191 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 191 Q C 1.088 177.083 176.000 -0.008 0.000 0.970 191 Q CA 1.907 57.726 55.803 0.026 0.000 0.865 191 Q CB -0.214 28.558 28.738 0.057 0.000 0.922 191 Q HN 0.780 nan 8.270 nan 0.000 0.445 192 T N 0.393 114.940 114.554 -0.011 0.000 2.622 192 T HA -0.203 4.147 4.350 0.000 0.000 0.266 192 T C 1.386 176.080 174.700 -0.010 0.000 1.047 192 T CA 1.465 63.551 62.100 -0.022 0.000 1.159 192 T CB -0.521 68.328 68.868 -0.032 0.000 0.863 192 T HN 0.216 nan 8.240 nan 0.000 0.422 193 D N 1.734 122.128 120.400 -0.009 0.000 2.123 193 D HA -0.020 4.620 4.640 0.000 0.000 0.196 193 D C 2.214 178.516 176.300 0.004 0.000 0.992 193 D CA 0.919 54.919 54.000 0.000 0.000 0.833 193 D CB -0.445 40.353 40.800 -0.004 0.000 0.954 193 D HN 0.374 nan 8.370 nan 0.000 0.455 194 L N -0.065 121.151 121.223 -0.011 0.000 2.141 194 L HA -0.075 4.265 4.340 0.000 0.000 0.209 194 L C 2.593 179.390 176.870 -0.122 0.000 1.094 194 L CA 0.662 55.475 54.840 -0.044 0.000 0.763 194 L CB -0.245 41.805 42.059 -0.015 0.000 0.908 194 L HN 0.005 nan 8.230 nan 0.000 0.437 195 M N -1.107 118.436 119.600 -0.095 0.000 2.193 195 M HA -0.112 4.368 4.480 0.000 0.000 0.265 195 M C 2.443 178.929 176.300 0.311 0.000 1.071 195 M CA 1.409 56.689 55.300 -0.033 0.000 1.140 195 M CB -0.231 32.450 32.600 0.133 0.000 1.369 195 M HN 0.116 nan 8.290 nan 0.000 0.423 196 R N 0.173 120.804 120.500 0.219 0.000 2.091 196 R HA -0.125 4.215 4.340 0.000 0.000 0.238 196 R C 2.353 178.763 176.300 0.183 0.000 1.136 196 R CA 1.935 58.172 56.100 0.230 0.000 0.959 196 R CB -0.475 29.877 30.300 0.088 0.000 0.856 196 R HN 0.435 nan 8.270 nan 0.000 0.437 197 S N -1.124 114.638 115.700 0.104 0.000 2.522 197 S HA 0.053 4.524 4.470 0.000 0.000 0.227 197 S C 1.521 176.168 174.600 0.079 0.000 0.986 197 S CA 0.688 58.931 58.200 0.072 0.000 0.929 197 S CB 0.530 63.751 63.200 0.036 0.000 0.769 197 S HN 0.535 nan 8.310 nan 0.000 0.529 198 G N 1.410 110.276 108.800 0.109 0.000 2.176 198 G HA2 -0.366 3.594 3.960 0.000 0.000 0.253 198 G HA3 -0.366 3.594 3.960 0.000 0.000 0.253 198 G C 0.827 175.751 174.900 0.040 0.000 0.979 198 G CA 0.662 45.862 45.100 0.168 0.000 0.641 198 G HN 0.590 nan 8.290 nan 0.000 0.530 199 K N 0.642 121.020 120.400 -0.036 0.000 2.097 199 K HA 0.157 4.477 4.320 0.000 0.000 0.206 199 K C 2.389 178.888 176.600 -0.168 0.000 1.049 199 K CA 1.989 58.242 56.287 -0.056 0.000 0.933 199 K CB -0.468 32.021 32.500 -0.018 0.000 0.717 199 K HN 0.581 nan 8.250 nan 0.000 0.442 200 L N -0.271 120.729 121.223 -0.371 0.000 2.012 200 L HA -0.169 4.171 4.340 0.000 0.000 0.210 200 L C 1.792 178.252 176.870 -0.684 0.000 1.073 200 L CA 1.586 56.033 54.840 -0.655 0.000 0.748 200 L CB -0.298 41.248 42.059 -0.855 0.000 0.891 200 L HN 0.148 nan 8.230 nan 0.000 0.431 201 F N 0.243 120.085 119.950 -0.181 0.000 2.186 201 F HA -0.133 4.394 4.527 0.000 0.000 0.299 201 F C 2.455 178.182 175.800 -0.120 0.000 1.090 201 F CA 1.195 59.109 58.000 -0.144 0.000 1.307 201 F CB -0.768 38.147 39.000 -0.142 0.000 1.019 201 F HN 0.140 nan 8.300 nan 0.000 0.489 202 E N 0.299 120.520 120.200 0.035 0.000 2.047 202 E HA -0.190 4.160 4.350 0.000 0.000 0.191 202 E C 1.720 178.309 176.600 -0.018 0.000 0.987 202 E CA 1.352 57.762 56.400 0.017 0.000 0.799 202 E CB -0.290 29.419 29.700 0.016 0.000 0.752 202 E HN 0.289 nan 8.360 nan 0.000 0.449 203 D N 0.896 121.260 120.400 -0.059 0.000 2.133 203 D HA -0.166 4.474 4.640 0.000 0.000 0.195 203 D C 1.973 178.246 176.300 -0.046 0.000 0.997 203 D CA 1.096 55.080 54.000 -0.026 0.000 0.840 203 D CB -0.164 40.654 40.800 0.031 0.000 0.947 203 D HN 0.374 nan 8.370 nan 0.000 0.452 204 I N -3.980 116.507 120.570 -0.139 0.000 3.793 204 I HA 0.317 4.487 4.170 0.000 0.000 0.315 204 I C 1.099 177.191 176.117 -0.042 0.000 1.275 204 I CA 0.423 61.666 61.300 -0.094 0.000 1.214 204 I CB -0.068 37.829 38.000 -0.172 0.000 1.018 204 I HN -0.002 nan 8.210 nan 0.000 0.439 205 G N 2.190 110.977 108.800 -0.020 0.000 2.176 205 G HA2 -0.221 3.739 3.960 0.000 0.000 0.252 205 G HA3 -0.221 3.739 3.960 0.000 0.000 0.252 205 G C -0.182 174.709 174.900 -0.014 0.000 1.024 205 G CA 0.365 45.460 45.100 -0.008 0.000 0.755 205 G HN 0.446 nan 8.290 nan 0.000 0.507 206 L N 0.359 121.585 121.223 0.004 0.000 2.319 206 L HA 0.587 4.927 4.340 0.000 0.000 0.267 206 L C -1.676 175.203 176.870 0.015 0.000 1.011 206 L CA -2.491 52.335 54.840 -0.023 0.000 0.818 206 L CB 2.176 44.184 42.059 -0.084 0.000 1.316 206 L HN -0.066 nan 8.230 nan 0.000 0.432 207 P HA 0.195 nan 4.420 nan 0.000 0.274 207 P C -2.686 174.444 177.300 -0.284 0.000 1.246 207 P CA -1.314 61.737 63.100 -0.082 0.000 0.795 207 P CB -0.344 31.332 31.700 -0.041 0.000 1.006 208 P HA 0.098 nan 4.420 nan 0.000 0.270 208 P C 0.087 176.826 177.300 -0.936 0.000 1.223 208 P CA 0.210 62.751 63.100 -0.932 0.000 0.785 208 P CB 0.426 31.782 31.700 -0.572 0.000 0.923 209 M N 1.948 120.720 119.600 -1.381 0.000 2.243 209 M HA 0.126 4.606 4.480 0.000 0.000 0.341 209 M C 0.726 176.774 176.300 -0.420 0.000 1.130 209 M CA 0.510 55.356 55.300 -0.758 0.000 1.162 209 M CB -0.182 31.993 32.600 -0.708 0.000 1.497 209 M HN 0.434 nan 8.290 nan 0.000 0.456 210 N N 1.394 119.989 118.700 -0.175 0.000 2.357 210 N HA 0.499 5.239 4.740 0.000 0.000 0.284 210 N C -2.832 172.678 175.510 -0.000 0.000 1.236 210 N CA -1.738 51.268 53.050 -0.074 0.000 0.774 210 N CB 1.187 39.630 38.487 -0.074 0.000 1.534 210 N HN 0.075 nan 8.380 nan 0.000 0.478 211 P HA -0.086 nan 4.420 nan 0.000 0.222 211 P C 0.618 177.942 177.300 0.041 0.000 1.147 211 P CA 1.242 64.377 63.100 0.057 0.000 0.790 211 P CB 0.289 32.024 31.700 0.058 0.000 0.780 212 Q N -0.931 118.877 119.800 0.013 0.000 2.163 212 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 212 Q C 1.516 177.509 176.000 -0.013 0.000 0.954 212 Q CA 1.331 57.133 55.803 -0.000 0.000 0.851 212 Q CB -0.537 28.192 28.738 -0.015 0.000 0.928 212 Q HN 0.256 nan 8.270 nan 0.000 0.459 213 D N -0.028 120.354 120.400 -0.030 0.000 2.324 213 D HA 0.030 4.670 4.640 0.000 0.000 0.212 213 D C -0.345 175.939 176.300 -0.027 0.000 0.984 213 D CA 0.483 54.430 54.000 -0.088 0.000 0.885 213 D CB 0.287 40.981 40.800 -0.177 0.000 0.996 213 D HN 0.192 nan 8.370 nan 0.000 0.505 214 D N 1.668 122.113 120.400 0.075 0.000 2.193 214 D HA 0.294 4.934 4.640 0.000 0.000 0.244 214 D C 0.362 176.789 176.300 0.211 0.000 1.064 214 D CA -0.281 53.841 54.000 0.204 0.000 0.845 214 D CB 1.889 42.814 40.800 0.209 0.000 1.148 214 D HN -0.207 nan 8.370 nan 0.000 0.464 215 R N 0.653 121.310 120.500 0.263 0.000 2.854 215 R HA 0.871 5.211 4.340 0.000 0.000 0.271 215 R C -0.709 175.711 176.300 0.201 0.000 0.996 215 R CA -1.015 55.226 56.100 0.234 0.000 0.961 215 R CB 2.040 32.508 30.300 0.280 0.000 1.182 215 R HN 0.543 nan 8.270 nan 0.000 0.479 216 A N 1.360 124.292 122.820 0.186 0.000 2.606 216 A HA 0.758 5.078 4.320 0.000 0.000 0.293 216 A C -1.246 176.418 177.584 0.133 0.000 1.082 216 A CA -0.701 51.413 52.037 0.128 0.000 0.685 216 A CB 1.877 20.942 19.000 0.108 0.000 1.284 216 A HN 0.561 nan 8.150 nan 0.000 0.408 217 M N 1.627 121.246 119.600 0.032 0.000 2.326 217 M HA 0.508 4.988 4.480 0.000 0.000 0.306 217 M C -1.335 175.119 176.300 0.257 0.000 1.054 217 M CA -0.087 55.310 55.300 0.161 0.000 0.922 217 M CB 1.814 34.488 32.600 0.123 0.000 1.632 217 M HN 0.564 nan 8.290 nan 0.000 0.436 218 I N 1.973 122.756 120.570 0.355 0.000 2.406 218 I HA 0.453 4.623 4.170 0.000 0.000 0.290 218 I C -0.891 175.418 176.117 0.319 0.000 0.999 218 I CA -0.673 60.819 61.300 0.319 0.000 1.124 218 I CB 1.838 39.948 38.000 0.183 0.000 1.289 218 I HN 0.664 nan 8.210 nan 0.000 0.441 219 C N 5.484 124.966 119.300 0.304 0.000 2.522 219 C HA 0.904 5.364 4.460 0.000 0.000 0.344 219 C C 0.126 175.133 174.990 0.028 0.000 1.104 219 C CA 0.116 59.149 59.018 0.025 0.000 1.317 219 C CB -0.135 27.384 27.740 -0.368 0.000 1.896 219 C HN 1.065 nan 8.230 nan 0.000 0.443 220 G N 2.995 111.783 108.800 -0.021 0.000 2.490 220 G HA2 0.580 4.540 3.960 0.000 0.000 0.308 220 G HA3 0.580 4.540 3.960 0.000 0.000 0.308 220 G C -0.549 174.260 174.900 -0.153 0.000 1.286 220 G CA 0.211 45.307 45.100 -0.007 0.000 0.825 220 G HN 1.429 nan 8.290 nan 0.000 0.479 221 S N 0.181 115.796 115.700 -0.142 0.000 2.573 221 S HA 0.282 4.752 4.470 0.000 0.000 0.277 221 S C -1.414 172.954 174.600 -0.387 0.000 1.346 221 S CA 0.038 57.952 58.200 -0.477 0.000 1.034 221 S CB 1.575 64.718 63.200 -0.095 0.000 0.879 221 S HN 0.245 nan 8.310 nan 0.000 0.528 222 P HA -0.182 nan 4.420 nan 0.000 0.216 222 P C 1.896 179.103 177.300 -0.155 0.000 1.157 222 P CA 1.796 64.725 63.100 -0.285 0.000 0.880 222 P CB -0.145 31.389 31.700 -0.277 0.000 0.791 223 S N -1.329 114.294 115.700 -0.127 0.000 2.348 223 S HA -0.210 4.260 4.470 0.000 0.000 0.221 223 S C 1.935 176.501 174.600 -0.057 0.000 1.033 223 S CA 1.616 59.775 58.200 -0.067 0.000 1.010 223 S CB -1.068 62.110 63.200 -0.037 0.000 0.891 223 S HN -0.050 nan 8.310 nan 0.000 0.442 224 M N 0.818 120.385 119.600 -0.055 0.000 2.117 224 M HA -0.052 4.428 4.480 0.000 0.000 0.262 224 M C 2.069 178.349 176.300 -0.033 0.000 1.065 224 M CA 1.413 56.693 55.300 -0.034 0.000 1.114 224 M CB -1.017 31.575 32.600 -0.013 0.000 1.361 224 M HN 0.432 nan 8.290 nan 0.000 0.408 225 L N 0.886 122.079 121.223 -0.049 0.000 2.012 225 L HA -0.230 4.110 4.340 0.000 0.000 0.210 225 L C 2.269 179.132 176.870 -0.013 0.000 1.073 225 L CA 2.381 57.205 54.840 -0.026 0.000 0.748 225 L CB -1.252 40.773 42.059 -0.056 0.000 0.891 225 L HN 0.489 nan 8.230 nan 0.000 0.431 226 E N -0.455 119.727 120.200 -0.030 0.000 2.051 226 E HA -0.289 4.061 4.350 0.000 0.000 0.192 226 E C 2.074 178.657 176.600 -0.028 0.000 0.991 226 E CA 1.557 57.945 56.400 -0.020 0.000 0.799 226 E CB -0.068 29.613 29.700 -0.031 0.000 0.748 226 E HN 0.568 nan 8.360 nan 0.000 0.449 227 E N -0.674 119.502 120.200 -0.040 0.000 2.106 227 E HA -0.130 4.221 4.350 0.000 0.000 0.192 227 E C 1.808 178.362 176.600 -0.077 0.000 0.984 227 E CA 1.592 57.961 56.400 -0.053 0.000 0.806 227 E CB 0.100 29.772 29.700 -0.046 0.000 0.750 227 E HN 0.220 nan 8.360 nan 0.000 0.458 228 T N -0.036 114.477 114.554 -0.069 0.000 2.777 228 T HA -0.088 4.262 4.350 0.000 0.000 0.266 228 T C 2.034 176.629 174.700 -0.175 0.000 1.040 228 T CA 1.162 63.202 62.100 -0.100 0.000 1.141 228 T CB -0.168 68.668 68.868 -0.054 0.000 0.868 228 T HN 0.069 nan 8.240 nan 0.000 0.444 229 S N 1.605 117.239 115.700 -0.111 0.000 2.359 229 S HA -0.088 4.383 4.470 0.000 0.000 0.224 229 S C 2.596 177.117 174.600 -0.131 0.000 1.035 229 S CA 1.061 59.198 58.200 -0.104 0.000 1.018 229 S CB -0.599 62.694 63.200 0.155 0.000 0.876 229 S HN 0.607 nan 8.310 nan 0.000 0.448 230 A N 0.982 123.744 122.820 -0.097 0.000 1.933 230 A HA -0.045 4.275 4.320 0.000 0.000 0.218 230 A C 2.331 179.774 177.584 -0.235 0.000 1.175 230 A CA 1.433 53.402 52.037 -0.114 0.000 0.628 230 A CB -0.831 18.117 19.000 -0.086 0.000 0.814 230 A HN 0.348 nan 8.150 nan 0.000 0.444 231 V N 0.214 119.948 119.914 -0.300 0.000 2.295 231 V HA -0.249 3.871 4.120 0.000 0.000 0.246 231 V C 2.552 178.138 176.094 -0.848 0.000 1.049 231 V CA 1.941 63.935 62.300 -0.510 0.000 1.024 231 V CB -0.717 30.892 31.823 -0.356 0.000 0.648 231 V HN 0.583 nan 8.190 nan 0.000 0.447 232 L N -0.281 120.590 121.223 -0.586 0.000 2.083 232 L HA -0.169 4.171 4.340 0.000 0.000 0.209 232 L C 2.342 179.009 176.870 -0.338 0.000 1.083 232 L CA 1.439 55.972 54.840 -0.511 0.000 0.752 232 L CB -0.841 40.802 42.059 -0.693 0.000 0.899 232 L HN 0.338 nan 8.230 nan 0.000 0.433 233 D N -0.129 120.131 120.400 -0.233 0.000 2.144 233 D HA -0.165 4.475 4.640 0.000 0.000 0.199 233 D C 2.388 178.617 176.300 -0.119 0.000 0.984 233 D CA 1.676 55.640 54.000 -0.059 0.000 0.834 233 D CB -0.112 40.685 40.800 -0.006 0.000 0.955 233 D HN 0.337 nan 8.370 nan 0.000 0.465 234 S N -0.130 115.398 115.700 -0.287 0.000 2.442 234 S HA -0.140 4.330 4.470 0.000 0.000 0.236 234 S C 1.465 176.001 174.600 -0.105 0.000 1.007 234 S CA 0.523 58.573 58.200 -0.250 0.000 0.965 234 S CB -0.481 62.497 63.200 -0.369 0.000 0.773 234 S HN 0.082 nan 8.310 nan 0.000 0.504 235 F N 1.818 121.745 119.950 -0.038 0.000 2.765 235 F HA 0.479 5.006 4.527 0.000 0.000 0.302 235 F C 2.024 177.804 175.800 -0.033 0.000 1.111 235 F CA -0.900 57.067 58.000 -0.054 0.000 1.359 235 F CB -0.628 38.312 39.000 -0.100 0.000 1.097 235 F HN 0.392 nan 8.300 nan 0.000 0.577 236 G N 0.275 109.147 108.800 0.120 0.000 2.157 236 G HA2 -0.270 3.690 3.960 0.000 0.000 0.239 236 G HA3 -0.270 3.690 3.960 0.000 0.000 0.239 236 G C 0.036 175.000 174.900 0.106 0.000 0.982 236 G CA -0.341 44.813 45.100 0.090 0.000 0.650 236 G HN 0.183 nan 8.290 nan 0.000 0.527 237 L N 0.510 121.815 121.223 0.137 0.000 2.417 237 L HA 0.592 4.932 4.340 0.000 0.000 0.268 237 L C 0.730 177.757 176.870 0.263 0.000 1.158 237 L CA 0.360 55.319 54.840 0.199 0.000 0.819 237 L CB 1.004 43.202 42.059 0.231 0.000 1.112 237 L HN 0.122 nan 8.230 nan 0.000 0.458 238 K N 3.050 123.578 120.400 0.214 0.000 2.376 238 K HA 0.455 4.775 4.320 0.000 0.000 0.257 238 K C -0.617 175.914 176.600 -0.115 0.000 0.939 238 K CA -0.784 55.558 56.287 0.093 0.000 0.809 238 K CB 2.165 34.683 32.500 0.031 0.000 1.121 238 K HN 0.476 nan 8.250 nan 0.000 0.425 239 I N 1.686 121.955 120.570 -0.502 0.000 2.892 239 I HA -0.064 4.106 4.170 0.000 0.000 0.287 239 I C 0.442 176.331 176.117 -0.380 0.000 1.205 239 I CA 0.500 61.223 61.300 -0.961 0.000 1.409 239 I CB 0.962 38.381 38.000 -0.968 0.000 1.367 239 I HN 0.607 nan 8.210 nan 0.000 0.597 240 S N 8.005 123.531 115.700 -0.291 0.000 2.516 240 S HA 0.196 4.666 4.470 0.000 0.000 0.282 240 S C -1.111 173.414 174.600 -0.125 0.000 1.286 240 S CA -1.043 57.077 58.200 -0.133 0.000 1.066 240 S CB 0.824 63.980 63.200 -0.072 0.000 0.884 240 S HN 0.563 nan 8.310 nan 0.000 0.491 241 P HA -0.028 nan 4.420 nan 0.000 0.222 241 P C 0.043 177.317 177.300 -0.044 0.000 1.153 241 P CA 0.830 63.891 63.100 -0.064 0.000 0.798 241 P CB -0.050 31.623 31.700 -0.045 0.000 0.796 242 R N -2.508 117.972 120.500 -0.033 0.000 2.709 242 R HA 0.416 4.756 4.340 0.000 0.000 0.270 242 R C -0.641 175.654 176.300 -0.009 0.000 1.038 242 R CA -1.063 55.026 56.100 -0.017 0.000 0.872 242 R CB 0.068 30.361 30.300 -0.012 0.000 1.259 242 R HN -0.235 nan 8.270 nan 0.000 0.473 243 M N 1.325 120.926 119.600 0.001 0.000 2.235 243 M HA 0.044 4.524 4.480 0.000 0.000 0.336 243 M C 1.208 177.511 176.300 0.005 0.000 1.146 243 M CA 2.897 58.202 55.300 0.007 0.000 1.018 243 M CB 0.331 32.937 32.600 0.011 0.000 1.694 243 M HN 1.078 nan 8.290 nan 0.000 0.451 244 G N 2.284 111.089 108.800 0.008 0.000 2.234 244 G HA2 -0.252 3.708 3.960 0.000 0.000 0.260 244 G HA3 -0.252 3.708 3.960 0.000 0.000 0.260 244 G C -0.039 174.863 174.900 0.004 0.000 0.987 244 G CA 0.470 45.574 45.100 0.007 0.000 0.625 244 G HN 0.647 nan 8.290 nan 0.000 0.532 245 E N 1.891 122.091 120.200 0.000 0.000 2.173 245 E HA 0.553 4.903 4.350 0.000 0.000 0.249 245 E C -2.340 174.257 176.600 -0.004 0.000 0.923 245 E CA -2.550 53.847 56.400 -0.004 0.000 0.754 245 E CB 0.978 30.671 29.700 -0.011 0.000 1.177 245 E HN 0.238 nan 8.360 nan 0.000 0.430 246 P HA 0.142 nan 4.420 nan 0.000 0.265 246 P C -0.147 177.156 177.300 0.005 0.000 1.187 246 P CA 0.272 63.381 63.100 0.014 0.000 0.766 246 P CB 1.055 32.767 31.700 0.019 0.000 0.820 247 G N 1.243 110.049 108.800 0.010 0.000 2.975 247 G HA2 0.262 4.222 3.960 0.000 0.000 0.291 247 G HA3 0.262 4.222 3.960 0.000 0.000 0.291 247 G C -0.261 174.668 174.900 0.048 0.000 1.334 247 G CA -0.427 44.671 45.100 -0.003 0.000 0.843 247 G HN 0.264 nan 8.290 nan 0.000 0.548 248 D N -1.199 119.245 120.400 0.073 0.000 2.271 248 D HA 0.162 4.802 4.640 0.000 0.000 0.206 248 D C 0.241 176.712 176.300 0.285 0.000 0.967 248 D CA 1.265 55.373 54.000 0.179 0.000 0.867 248 D CB 0.199 41.133 40.800 0.223 0.000 0.960 248 D HN 0.433 nan 8.370 nan 0.000 0.509 249 Y N -1.525 118.816 120.300 0.067 0.000 2.655 249 Y HA 0.637 5.187 4.550 0.000 0.000 0.336 249 Y C -1.696 174.243 175.900 0.064 0.000 1.154 249 Y CA -1.424 56.717 58.100 0.070 0.000 1.055 249 Y CB 0.931 39.430 38.460 0.064 0.000 1.295 249 Y HN -0.321 nan 8.280 nan 0.000 0.465 250 L N 3.506 124.876 121.223 0.244 0.000 2.371 250 L HA 0.759 5.099 4.340 0.000 0.000 0.262 250 L C -0.731 176.280 176.870 0.234 0.000 1.006 250 L CA -1.165 53.752 54.840 0.128 0.000 0.818 250 L CB 2.635 44.767 42.059 0.121 0.000 1.354 250 L HN 0.874 nan 8.230 nan 0.000 0.415 251 I N -1.176 119.486 120.570 0.154 0.000 2.994 251 I HA 0.760 4.930 4.170 0.000 0.000 0.306 251 I C -1.514 174.657 176.117 0.090 0.000 1.195 251 I CA -0.430 60.967 61.300 0.162 0.000 1.001 251 I CB 2.648 40.750 38.000 0.170 0.000 1.244 251 I HN 0.738 nan 8.210 nan 0.000 0.437 252 E N 3.326 123.558 120.200 0.053 0.000 2.388 252 E HA 0.381 4.731 4.350 0.000 0.000 0.289 252 E C -1.446 175.104 176.600 -0.082 0.000 0.944 252 E CA -0.793 55.600 56.400 -0.010 0.000 0.792 252 E CB 2.158 31.861 29.700 0.005 0.000 1.239 252 E HN 0.708 nan 8.360 nan 0.000 0.412 253 R N 2.027 122.445 120.500 -0.137 0.000 2.489 253 R HA 0.202 4.542 4.340 0.000 0.000 0.287 253 R C 0.877 177.031 176.300 -0.243 0.000 1.053 253 R CA 0.709 56.678 56.100 -0.218 0.000 1.036 253 R CB 0.777 30.925 30.300 -0.252 0.000 0.966 253 R HN 0.608 nan 8.270 nan 0.000 0.432 254 A N 4.414 127.090 122.820 -0.240 0.000 2.066 254 A HA 0.001 4.321 4.320 0.000 0.000 0.218 254 A C 0.332 177.893 177.584 -0.038 0.000 1.157 254 A CA 1.020 52.977 52.037 -0.133 0.000 0.670 254 A CB -0.342 18.660 19.000 0.004 0.000 0.804 254 A HN 0.705 nan 8.150 nan 0.000 0.453 255 F N -5.562 114.282 119.950 -0.176 0.000 2.842 255 F HA 0.643 5.170 4.527 0.000 0.000 0.319 255 F C -1.420 174.305 175.800 -0.125 0.000 1.159 255 F CA -1.441 56.456 58.000 -0.173 0.000 0.902 255 F CB 0.813 39.720 39.000 -0.154 0.000 1.311 255 F HN -0.182 nan 8.300 nan 0.000 0.453 256 V N 1.082 121.046 119.914 0.084 0.000 2.823 256 V HA 0.425 4.545 4.120 0.000 0.000 0.312 256 V C -0.859 175.344 176.094 0.182 0.000 1.072 256 V CA -0.800 61.497 62.300 -0.005 0.000 0.937 256 V CB 2.052 33.849 31.823 -0.043 0.000 1.013 256 V HN 0.724 nan 8.190 nan 0.000 0.430 257 E N 3.968 124.239 120.200 0.119 0.000 2.217 257 E HA 0.239 4.589 4.350 0.000 0.000 0.279 257 E C -0.301 176.340 176.600 0.068 0.000 1.068 257 E CA -0.238 56.242 56.400 0.133 0.000 0.882 257 E CB 0.689 30.444 29.700 0.092 0.000 1.039 257 E HN 0.366 nan 8.360 nan 0.000 0.418 258 K N 0.000 120.437 120.400 0.061 0.000 2.780 258 K HA 0.000 4.320 4.320 0.000 0.000 0.191 258 K CA 0.000 56.307 56.287 0.034 0.000 0.838 258 K CB 0.000 32.516 32.500 0.027 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543