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 1n8p_1_D DATA FIRST_RESID 1 DATA SEQUENCE TLQESDKFAT KAIHAGEHVD VHGSVIEPIS LSTTFKQSSP ANPIGTYEYS DATA SEQUENCE RSQNPNRENL ERAVAALENA QYGLAFSSGS ATTATILQSL PQGSHAVSIG DATA SEQUENCE DVYGGTHRYF TKVANAHGVE TSFTNDLLND LPQLIKENTK LVWIETPTNP DATA SEQUENCE TLKVTDIQKV ADLIKKHAAG QDVILVVDNT FLSPYISNPL NFGADIVVHS DATA SEQUENCE ATKYINGHSD VVLGVLATNN KPLYERLQFL QNAIGAIPSP FDAWLTHRGL DATA SEQUENCE KTLHLRVRQA ALSANKIAEF LAADKENVVA VNYPGLKTHP NYDVVLKQHR DATA SEQUENCE DALGGGMISF RIKGGAEAAS KFASSTRLFT LAESLGGIES LLEVPAVMTH DATA SEQUENCE GGIPKEAREA SGVFDDLVRI SVGIEDTDDL LEDIKQALKQ ATN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.599 174.700 -0.168 0.000 1.109 1 T CA 0.000 61.929 62.100 -0.285 0.000 1.349 1 T CB 0.000 68.453 68.868 -0.692 0.000 0.612 2 L N 2.702 123.833 121.223 -0.153 0.000 2.666 2 L HA 0.419 4.759 4.340 0.000 0.000 0.258 2 L C -0.385 176.440 176.870 -0.075 0.000 0.991 2 L CA -0.414 54.374 54.840 -0.087 0.000 0.916 2 L CB 1.205 43.223 42.059 -0.068 0.000 1.199 2 L HN 0.685 nan 8.230 nan 0.000 0.439 3 Q N 2.772 122.541 119.800 -0.053 0.000 2.469 3 Q HA 0.136 4.476 4.340 0.000 0.000 0.279 3 Q C -0.538 175.437 176.000 -0.042 0.000 1.097 3 Q CA 0.960 56.741 55.803 -0.037 0.000 0.951 3 Q CB 0.421 29.146 28.738 -0.021 0.000 1.297 3 Q HN 0.502 nan 8.270 nan 0.000 0.465 4 E N 0.431 120.608 120.200 -0.038 0.000 3.286 4 E HA 0.124 4.474 4.350 0.000 0.000 0.309 4 E C -1.154 175.426 176.600 -0.033 0.000 1.174 4 E CA -0.238 56.140 56.400 -0.037 0.000 0.984 4 E CB 0.826 30.505 29.700 -0.035 0.000 1.401 4 E HN 0.581 nan 8.360 nan 0.000 0.388 5 S N 1.350 117.027 115.700 -0.037 0.000 3.711 5 S HA -0.144 4.326 4.470 0.000 0.000 0.374 5 S C 0.179 174.765 174.600 -0.023 0.000 0.969 5 S CA 0.892 59.072 58.200 -0.034 0.000 1.198 5 S CB -0.907 62.274 63.200 -0.032 0.000 0.903 5 S HN 0.553 nan 8.310 nan 0.000 0.493 6 D N 0.978 121.364 120.400 -0.023 0.000 2.425 6 D HA 0.300 4.941 4.640 0.000 0.000 0.274 6 D C 0.777 177.074 176.300 -0.005 0.000 1.242 6 D CA -0.266 53.727 54.000 -0.011 0.000 1.060 6 D CB 0.395 41.192 40.800 -0.005 0.000 1.112 6 D HN 0.034 nan 8.370 nan 0.000 0.561 7 K N 0.179 120.584 120.400 0.007 0.000 2.095 7 K HA 0.142 4.462 4.320 0.000 0.000 0.252 7 K C 0.880 177.499 176.600 0.033 0.000 0.977 7 K CA -0.662 55.648 56.287 0.038 0.000 0.900 7 K CB 0.779 33.311 32.500 0.052 0.000 1.060 7 K HN 0.330 nan 8.250 nan 0.000 0.449 8 F N 2.095 122.036 119.950 -0.014 0.000 2.063 8 F HA -0.408 4.119 4.527 0.000 0.000 0.297 8 F C 1.893 177.613 175.800 -0.134 0.000 1.099 8 F CA 2.664 60.658 58.000 -0.009 0.000 1.220 8 F CB -0.014 39.058 39.000 0.120 0.000 0.972 8 F HN 0.702 nan 8.300 nan 0.000 0.487 9 A N -0.938 121.890 122.820 0.012 0.000 1.902 9 A HA -0.186 4.134 4.320 0.000 0.000 0.217 9 A C 2.133 179.552 177.584 -0.275 0.000 1.181 9 A CA 2.260 54.011 52.037 -0.477 0.000 0.623 9 A CB -1.399 17.242 19.000 -0.599 0.000 0.818 9 A HN 0.477 nan 8.150 nan 0.000 0.443 10 T N -0.112 114.368 114.554 -0.124 0.000 2.746 10 T HA -0.130 4.220 4.350 0.000 0.000 0.267 10 T C 1.939 176.606 174.700 -0.056 0.000 1.039 10 T CA 1.706 63.786 62.100 -0.032 0.000 1.142 10 T CB -0.182 68.714 68.868 0.046 0.000 0.866 10 T HN 0.522 nan 8.240 nan 0.000 0.444 11 K N 0.946 121.269 120.400 -0.129 0.000 2.097 11 K HA 0.033 4.353 4.320 0.000 0.000 0.206 11 K C 2.654 179.132 176.600 -0.203 0.000 1.049 11 K CA 1.068 57.255 56.287 -0.167 0.000 0.933 11 K CB -0.277 32.060 32.500 -0.271 0.000 0.717 11 K HN 0.281 nan 8.250 nan 0.000 0.442 12 A N 1.376 124.034 122.820 -0.270 0.000 1.940 12 A HA -0.169 4.151 4.320 0.000 0.000 0.219 12 A C 1.971 179.507 177.584 -0.081 0.000 1.176 12 A CA 1.329 53.283 52.037 -0.139 0.000 0.631 12 A CB -0.371 18.668 19.000 0.064 0.000 0.814 12 A HN 0.127 nan 8.150 nan 0.000 0.446 13 I N -1.199 119.267 120.570 -0.173 0.000 2.584 13 I HA -0.056 4.114 4.170 0.000 0.000 0.255 13 I C 1.473 177.323 176.117 -0.444 0.000 1.145 13 I CA 1.209 62.306 61.300 -0.338 0.000 1.462 13 I CB -1.072 36.606 38.000 -0.537 0.000 1.102 13 I HN 0.434 nan 8.210 nan 0.000 0.433 14 H N -0.314 118.745 119.070 -0.017 0.000 2.893 14 H HA 0.424 4.980 4.556 0.000 0.000 0.270 14 H C 0.801 176.130 175.328 0.002 0.000 1.095 14 H CA -0.031 56.013 56.048 -0.007 0.000 1.186 14 H CB 0.532 30.284 29.762 -0.017 0.000 1.562 14 H HN 0.098 nan 8.280 nan 0.000 0.536 15 A N 0.506 123.370 122.820 0.073 0.000 2.386 15 A HA 0.469 4.789 4.320 0.000 0.000 0.248 15 A C 1.378 179.025 177.584 0.105 0.000 1.082 15 A CA 0.507 52.568 52.037 0.040 0.000 0.789 15 A CB -0.224 18.751 19.000 -0.042 0.000 1.025 15 A HN 0.480 nan 8.150 nan 0.000 0.490 16 G N 0.241 109.094 108.800 0.089 0.000 2.221 16 G HA2 -0.234 3.726 3.960 0.000 0.000 0.265 16 G HA3 -0.234 3.726 3.960 0.000 0.000 0.265 16 G C 0.157 175.194 174.900 0.227 0.000 1.041 16 G CA 0.607 45.806 45.100 0.165 0.000 0.807 16 G HN 1.113 nan 8.290 nan 0.000 0.502 17 E N 0.517 120.814 120.200 0.160 0.000 2.408 17 E HA 0.301 4.652 4.350 0.000 0.000 0.259 17 E C 0.864 177.587 176.600 0.206 0.000 1.110 17 E CA -0.372 56.135 56.400 0.178 0.000 0.929 17 E CB 0.319 30.088 29.700 0.116 0.000 0.971 17 E HN 0.640 nan 8.360 nan 0.000 0.438 18 H N 0.289 119.397 119.070 0.064 0.000 2.676 18 H HA 0.515 5.071 4.556 0.000 0.000 0.352 18 H C -1.038 174.332 175.328 0.070 0.000 1.193 18 H CA -0.950 55.144 56.048 0.076 0.000 1.243 18 H CB 0.798 30.607 29.762 0.078 0.000 1.751 18 H HN 0.177 nan 8.280 nan 0.000 0.567 19 V N 1.574 121.470 119.914 -0.031 0.000 2.513 19 V HA 0.276 4.396 4.120 0.000 0.000 0.299 19 V C -0.567 175.525 176.094 -0.003 0.000 1.035 19 V CA -0.409 61.843 62.300 -0.081 0.000 0.889 19 V CB 1.318 33.155 31.823 0.022 0.000 0.988 19 V HN 0.917 nan 8.190 nan 0.000 0.440 20 D N 2.829 123.210 120.400 -0.032 0.000 2.861 20 D HA 0.244 4.884 4.640 0.000 0.000 0.216 20 D C 0.251 176.620 176.300 0.116 0.000 1.323 20 D CA -0.442 53.625 54.000 0.112 0.000 0.917 20 D CB 2.362 43.267 40.800 0.174 0.000 1.582 20 D HN 0.132 nan 8.370 nan 0.000 0.576 21 V N 3.296 123.303 119.914 0.155 0.000 2.867 21 V HA -0.185 3.935 4.120 0.000 0.000 0.260 21 V C 1.246 177.303 176.094 -0.062 0.000 1.099 21 V CA 1.589 63.899 62.300 0.016 0.000 1.122 21 V CB -0.754 31.028 31.823 -0.068 0.000 0.708 21 V HN 0.591 nan 8.190 nan 0.000 0.490 22 H N 0.035 119.122 119.070 0.027 0.000 2.547 22 H HA 0.345 4.902 4.556 0.000 0.000 0.266 22 H C 1.779 177.122 175.328 0.026 0.000 0.988 22 H CA 0.260 56.325 56.048 0.028 0.000 1.147 22 H CB -0.400 29.384 29.762 0.037 0.000 1.365 22 H HN 0.418 nan 8.280 nan 0.000 0.589 23 G N 1.319 110.188 108.800 0.115 0.000 2.246 23 G HA2 -0.323 3.637 3.960 0.000 0.000 0.273 23 G HA3 -0.323 3.637 3.960 0.000 0.000 0.273 23 G C 0.250 175.205 174.900 0.092 0.000 1.055 23 G CA 0.349 45.487 45.100 0.063 0.000 0.851 23 G HN 0.608 nan 8.290 nan 0.000 0.500 24 S N -1.270 114.519 115.700 0.149 0.000 2.531 24 S HA 0.470 4.940 4.470 0.000 0.000 0.279 24 S C 1.454 176.189 174.600 0.225 0.000 1.305 24 S CA -0.177 58.135 58.200 0.186 0.000 1.058 24 S CB 2.270 65.607 63.200 0.229 0.000 0.899 24 S HN 0.676 nan 8.310 nan 0.000 0.493 25 V N 2.572 122.583 119.914 0.161 0.000 2.548 25 V HA 0.020 4.140 4.120 0.000 0.000 0.249 25 V C 0.876 177.094 176.094 0.208 0.000 1.055 25 V CA 0.944 63.342 62.300 0.162 0.000 1.065 25 V CB -0.472 31.407 31.823 0.094 0.000 0.681 25 V HN 0.771 nan 8.190 nan 0.000 0.462 26 I N 0.844 121.493 120.570 0.132 0.000 2.336 26 I HA 0.265 4.435 4.170 0.000 0.000 0.292 26 I C 0.489 176.510 176.117 -0.159 0.000 0.991 26 I CA -0.483 60.827 61.300 0.016 0.000 1.227 26 I CB 1.101 39.130 38.000 0.048 0.000 1.366 26 I HN 0.308 nan 8.210 nan 0.000 0.466 27 E N 8.300 128.178 120.200 -0.537 0.000 2.480 27 E HA 0.087 4.437 4.350 0.000 0.000 0.258 27 E C -2.141 174.382 176.600 -0.129 0.000 0.984 27 E CA -1.153 54.757 56.400 -0.817 0.000 0.930 27 E CB 0.720 30.071 29.700 -0.581 0.000 0.936 27 E HN 0.285 nan 8.360 nan 0.000 0.466 28 P HA 0.160 nan 4.420 nan 0.000 0.279 28 P C -0.399 176.795 177.300 -0.178 0.000 1.252 28 P CA -0.181 62.845 63.100 -0.123 0.000 0.811 28 P CB 0.745 32.396 31.700 -0.082 0.000 1.035 29 I N 1.164 121.520 120.570 -0.357 0.000 2.363 29 I HA 0.088 4.258 4.170 0.000 0.000 0.292 29 I C 0.469 176.487 176.117 -0.165 0.000 1.075 29 I CA 0.130 61.219 61.300 -0.351 0.000 1.333 29 I CB 0.074 37.758 38.000 -0.526 0.000 1.415 29 I HN 0.141 nan 8.210 nan 0.000 0.502 30 S N 7.403 123.051 115.700 -0.087 0.000 2.422 30 S HA 0.411 4.881 4.470 0.000 0.000 0.298 30 S C 0.908 175.467 174.600 -0.069 0.000 1.118 30 S CA -0.608 57.551 58.200 -0.068 0.000 1.083 30 S CB 1.038 64.216 63.200 -0.037 0.000 0.971 30 S HN 0.509 nan 8.310 nan 0.000 0.478 31 L N 1.830 122.998 121.223 -0.093 0.000 2.693 31 L HA 0.156 4.496 4.340 0.000 0.000 0.235 31 L C 1.084 177.862 176.870 -0.154 0.000 1.127 31 L CA -0.132 54.650 54.840 -0.096 0.000 0.914 31 L CB -0.189 41.821 42.059 -0.082 0.000 1.193 31 L HN 0.641 nan 8.230 nan 0.000 0.502 32 S N -0.884 114.690 115.700 -0.209 0.000 2.558 32 S HA -0.027 4.443 4.470 0.000 0.000 0.291 32 S C 1.093 175.441 174.600 -0.419 0.000 1.306 32 S CA -0.049 57.956 58.200 -0.324 0.000 1.056 32 S CB 1.356 64.292 63.200 -0.441 0.000 0.836 32 S HN 0.095 nan 8.310 nan 0.000 0.504 33 T N 2.444 116.780 114.554 -0.364 0.000 2.809 33 T HA 0.101 4.451 4.350 0.000 0.000 0.260 33 T C 0.910 175.350 174.700 -0.432 0.000 1.039 33 T CA 1.460 63.339 62.100 -0.369 0.000 1.141 33 T CB -0.345 68.407 68.868 -0.192 0.000 0.869 33 T HN 0.971 nan 8.240 nan 0.000 0.437 34 T N -0.179 114.133 114.554 -0.404 0.000 2.926 34 T HA 0.722 5.072 4.350 0.000 0.000 0.289 34 T C -1.202 173.104 174.700 -0.657 0.000 1.054 34 T CA -0.886 61.031 62.100 -0.306 0.000 1.015 34 T CB 1.504 70.384 68.868 0.021 0.000 1.167 34 T HN 0.023 nan 8.240 nan 0.000 0.526 35 F N 0.069 120.073 119.950 0.090 0.000 2.565 35 F HA 0.558 5.085 4.527 0.000 0.000 0.313 35 F C 0.446 176.294 175.800 0.078 0.000 1.091 35 F CA -1.354 56.697 58.000 0.084 0.000 0.915 35 F CB 1.799 40.871 39.000 0.119 0.000 1.208 35 F HN 0.400 nan 8.300 nan 0.000 0.453 36 K N 1.909 122.442 120.400 0.222 0.000 2.380 36 K HA 0.254 4.574 4.320 0.000 0.000 0.267 36 K C -0.604 176.083 176.600 0.144 0.000 0.990 36 K CA -0.348 56.025 56.287 0.144 0.000 0.946 36 K CB 0.465 33.027 32.500 0.104 0.000 0.937 36 K HN 0.621 nan 8.250 nan 0.000 0.491 37 Q N 0.373 120.234 119.800 0.102 0.000 2.365 37 Q HA 0.139 4.479 4.340 0.000 0.000 0.269 37 Q C 0.568 176.603 176.000 0.058 0.000 1.061 37 Q CA -0.513 55.338 55.803 0.081 0.000 0.816 37 Q CB 2.054 30.838 28.738 0.075 0.000 1.325 37 Q HN 0.788 nan 8.270 nan 0.000 0.446 38 S N 0.622 116.350 115.700 0.047 0.000 2.368 38 S HA -0.042 4.428 4.470 0.000 0.000 0.224 38 S C 0.951 175.569 174.600 0.030 0.000 1.029 38 S CA 0.538 58.760 58.200 0.036 0.000 0.988 38 S CB 0.155 63.372 63.200 0.029 0.000 0.838 38 S HN 0.432 nan 8.310 nan 0.000 0.462 39 S N 0.769 116.487 115.700 0.029 0.000 2.547 39 S HA 0.550 5.020 4.470 0.000 0.000 0.281 39 S C -2.436 172.180 174.600 0.027 0.000 1.118 39 S CA -1.658 56.556 58.200 0.024 0.000 0.947 39 S CB 1.494 64.705 63.200 0.018 0.000 1.053 39 S HN -0.078 nan 8.310 nan 0.000 0.482 40 P HA -0.275 nan 4.420 nan 0.000 0.226 40 P C 1.350 178.666 177.300 0.027 0.000 1.154 40 P CA 2.492 65.608 63.100 0.026 0.000 0.918 40 P CB 0.051 31.763 31.700 0.020 0.000 0.790 41 A N -1.396 121.437 122.820 0.022 0.000 1.842 41 A HA -0.164 4.156 4.320 0.000 0.000 0.217 41 A C 1.101 178.700 177.584 0.024 0.000 1.206 41 A CA 1.677 53.727 52.037 0.020 0.000 0.630 41 A CB -0.792 18.217 19.000 0.015 0.000 0.839 41 A HN 0.225 nan 8.150 nan 0.000 0.447 42 N N -1.082 117.633 118.700 0.024 0.000 2.262 42 N HA 0.439 5.179 4.740 0.000 0.000 0.295 42 N C -3.158 172.371 175.510 0.033 0.000 1.161 42 N CA -1.498 51.567 53.050 0.025 0.000 0.767 42 N CB 1.377 39.870 38.487 0.011 0.000 1.499 42 N HN -0.051 nan 8.380 nan 0.000 0.476 43 P HA 0.001 nan 4.420 nan 0.000 0.270 43 P C 0.808 178.134 177.300 0.043 0.000 1.221 43 P CA 0.089 63.223 63.100 0.056 0.000 0.788 43 P CB 0.439 32.168 31.700 0.047 0.000 0.904 44 I N -0.124 120.488 120.570 0.070 0.000 3.686 44 I HA 0.440 4.610 4.170 0.000 0.000 0.308 44 I C 0.945 177.092 176.117 0.051 0.000 1.254 44 I CA 0.920 62.256 61.300 0.061 0.000 1.175 44 I CB -1.371 36.679 38.000 0.082 0.000 1.009 44 I HN 0.502 nan 8.210 nan 0.000 0.459 45 G N -2.080 106.733 108.800 0.021 0.000 2.341 45 G HA2 0.300 4.260 3.960 0.000 0.000 0.300 45 G HA3 0.300 4.260 3.960 0.000 0.000 0.300 45 G C 0.233 175.059 174.900 -0.124 0.000 1.706 45 G CA 0.191 45.278 45.100 -0.021 0.000 0.916 45 G HN 0.255 nan 8.290 nan 0.000 0.716 46 T N 0.434 114.853 114.554 -0.226 0.000 3.230 46 T HA -0.234 4.116 4.350 0.000 0.000 0.251 46 T C 0.455 174.762 174.700 -0.655 0.000 1.149 46 T CA 2.118 63.958 62.100 -0.433 0.000 1.199 46 T CB -0.643 67.884 68.868 -0.568 0.000 0.706 46 T HN 0.409 nan 8.240 nan 0.000 0.622 47 Y N -0.294 119.767 120.300 -0.397 0.000 2.429 47 Y HA 0.444 4.994 4.550 0.000 0.000 0.342 47 Y C 1.134 176.711 175.900 -0.538 0.000 1.004 47 Y CA -1.158 56.520 58.100 -0.703 0.000 1.075 47 Y CB 1.608 39.127 38.460 -1.568 0.000 1.214 47 Y HN 0.110 nan 8.280 nan 0.000 0.455 48 E N 0.815 121.041 120.200 0.044 0.000 2.406 48 E HA 0.110 4.460 4.350 0.000 0.000 0.204 48 E C -0.968 176.017 176.600 0.642 0.000 0.820 48 E CA -0.005 56.603 56.400 0.348 0.000 1.136 48 E CB 0.975 30.796 29.700 0.201 0.000 1.129 48 E HN 0.458 nan 8.360 nan 0.000 0.530 49 Y N 1.127 121.663 120.300 0.393 0.000 2.330 49 Y HA 0.270 4.820 4.550 0.000 0.000 0.324 49 Y C 0.880 176.963 175.900 0.306 0.000 1.093 49 Y CA -0.991 57.297 58.100 0.313 0.000 1.103 49 Y CB 2.004 40.558 38.460 0.156 0.000 1.183 49 Y HN 0.017 nan 8.280 nan 0.000 0.433 50 S N 3.958 119.591 115.700 -0.113 0.000 2.422 50 S HA -0.322 4.148 4.470 0.000 0.000 0.241 50 S C 2.177 176.723 174.600 -0.089 0.000 1.076 50 S CA 2.626 60.767 58.200 -0.099 0.000 1.066 50 S CB -0.174 62.871 63.200 -0.258 0.000 0.890 50 S HN 0.861 nan 8.310 nan 0.000 0.465 51 R N -0.103 120.295 120.500 -0.169 0.000 2.090 51 R HA 0.032 4.372 4.340 0.000 0.000 0.228 51 R C 2.571 178.932 176.300 0.101 0.000 1.110 51 R CA 1.588 57.701 56.100 0.022 0.000 0.973 51 R CB -0.684 29.695 30.300 0.132 0.000 0.869 51 R HN 0.446 nan 8.270 nan 0.000 0.440 52 S N -0.816 114.994 115.700 0.183 0.000 2.368 52 S HA -0.130 4.340 4.470 0.000 0.000 0.224 52 S C 0.140 174.815 174.600 0.124 0.000 1.029 52 S CA 1.254 59.547 58.200 0.154 0.000 0.988 52 S CB 0.073 63.395 63.200 0.204 0.000 0.838 52 S HN 0.466 nan 8.310 nan 0.000 0.462 53 Q N 0.396 120.291 119.800 0.158 0.000 2.776 53 Q HA 0.282 4.622 4.340 0.000 0.000 0.248 53 Q C -2.058 174.072 176.000 0.217 0.000 0.990 53 Q CA -0.605 55.307 55.803 0.182 0.000 0.953 53 Q CB 0.597 29.462 28.738 0.213 0.000 1.801 53 Q HN 0.490 nan 8.270 nan 0.000 0.448 54 N N 2.923 121.684 118.700 0.101 0.000 2.329 54 N HA 0.502 5.243 4.740 0.000 0.000 0.282 54 N C -2.361 173.013 175.510 -0.227 0.000 1.198 54 N CA -1.464 51.493 53.050 -0.155 0.000 0.790 54 N CB 2.482 40.952 38.487 -0.029 0.000 1.579 54 N HN 0.424 nan 8.380 nan 0.000 0.475 55 P HA -0.236 nan 4.420 nan 0.000 0.215 55 P C 0.762 178.081 177.300 0.031 0.000 1.163 55 P CA 1.799 64.792 63.100 -0.178 0.000 0.894 55 P CB 0.141 31.718 31.700 -0.206 0.000 0.791 56 N N -0.642 118.077 118.700 0.031 0.000 2.043 56 N HA -0.178 4.562 4.740 0.000 0.000 0.193 56 N C 2.237 177.804 175.510 0.095 0.000 1.037 56 N CA 1.029 54.143 53.050 0.108 0.000 0.851 56 N CB -0.395 38.166 38.487 0.124 0.000 1.027 56 N HN 0.102 nan 8.380 nan 0.000 0.422 57 R N 1.321 121.855 120.500 0.057 0.000 2.070 57 R HA -0.162 4.178 4.340 0.000 0.000 0.233 57 R C 2.188 178.510 176.300 0.036 0.000 1.137 57 R CA 1.522 57.643 56.100 0.035 0.000 0.945 57 R CB -0.149 30.160 30.300 0.016 0.000 0.845 57 R HN 0.309 nan 8.270 nan 0.000 0.430 58 E N 0.149 120.395 120.200 0.076 0.000 2.070 58 E HA -0.244 4.106 4.350 0.000 0.000 0.197 58 E C 1.527 178.174 176.600 0.078 0.000 1.004 58 E CA 1.671 58.131 56.400 0.100 0.000 0.805 58 E CB -0.051 29.760 29.700 0.184 0.000 0.744 58 E HN 0.373 nan 8.360 nan 0.000 0.451 59 N N 0.820 119.585 118.700 0.109 0.000 2.166 59 N HA -0.172 4.568 4.740 0.000 0.000 0.186 59 N C 1.977 177.473 175.510 -0.023 0.000 1.019 59 N CA 0.969 54.092 53.050 0.122 0.000 0.856 59 N CB -0.483 38.146 38.487 0.237 0.000 0.993 59 N HN 0.233 nan 8.380 nan 0.000 0.426 60 L N 1.911 123.079 121.223 -0.091 0.000 1.989 60 L HA -0.128 4.212 4.340 0.000 0.000 0.211 60 L C 1.840 178.564 176.870 -0.244 0.000 1.071 60 L CA 1.767 56.399 54.840 -0.347 0.000 0.749 60 L CB -0.874 41.082 42.059 -0.171 0.000 0.890 60 L HN 0.085 nan 8.230 nan 0.000 0.431 61 E N -0.545 119.592 120.200 -0.105 0.000 2.118 61 E HA -0.241 4.110 4.350 0.000 0.000 0.195 61 E C 2.247 178.806 176.600 -0.068 0.000 0.992 61 E CA 1.491 57.855 56.400 -0.061 0.000 0.804 61 E CB -0.149 29.550 29.700 -0.001 0.000 0.741 61 E HN 0.520 nan 8.360 nan 0.000 0.458 62 R N 0.353 120.815 120.500 -0.063 0.000 2.092 62 R HA -0.066 4.274 4.340 0.000 0.000 0.231 62 R C 2.404 178.644 176.300 -0.100 0.000 1.119 62 R CA 1.016 57.076 56.100 -0.066 0.000 0.970 62 R CB -0.300 29.984 30.300 -0.027 0.000 0.864 62 R HN 0.109 nan 8.270 nan 0.000 0.440 63 A N 0.888 123.620 122.820 -0.148 0.000 1.858 63 A HA -0.133 4.188 4.320 0.000 0.000 0.216 63 A C 2.376 179.853 177.584 -0.178 0.000 1.190 63 A CA 1.552 53.478 52.037 -0.186 0.000 0.617 63 A CB -0.677 18.081 19.000 -0.405 0.000 0.827 63 A HN 0.114 nan 8.150 nan 0.000 0.443 64 V N -0.115 119.691 119.914 -0.180 0.000 2.407 64 V HA -0.242 3.878 4.120 0.000 0.000 0.248 64 V C 3.031 179.069 176.094 -0.093 0.000 1.055 64 V CA 1.904 64.123 62.300 -0.136 0.000 1.049 64 V CB -1.276 30.480 31.823 -0.111 0.000 0.662 64 V HN 0.638 nan 8.190 nan 0.000 0.455 65 A N 0.100 122.871 122.820 -0.081 0.000 1.858 65 A HA -0.131 4.189 4.320 0.000 0.000 0.216 65 A C 2.465 179.992 177.584 -0.095 0.000 1.190 65 A CA 2.204 54.198 52.037 -0.071 0.000 0.617 65 A CB -0.995 17.949 19.000 -0.095 0.000 0.827 65 A HN 0.565 nan 8.150 nan 0.000 0.443 66 A N 0.179 122.928 122.820 -0.119 0.000 1.852 66 A HA -0.214 4.106 4.320 0.000 0.000 0.217 66 A C 2.103 179.593 177.584 -0.157 0.000 1.215 66 A CA 1.902 53.857 52.037 -0.136 0.000 0.641 66 A CB -1.119 17.795 19.000 -0.143 0.000 0.838 66 A HN 0.558 nan 8.150 nan 0.000 0.450 67 L N -1.207 119.892 121.223 -0.205 0.000 2.263 67 L HA -0.178 4.162 4.340 0.000 0.000 0.216 67 L C 2.206 179.055 176.870 -0.035 0.000 1.111 67 L CA 1.644 56.333 54.840 -0.252 0.000 0.773 67 L CB -0.484 41.429 42.059 -0.244 0.000 0.906 67 L HN 0.455 nan 8.230 nan 0.000 0.439 68 E N 0.086 120.270 120.200 -0.028 0.000 2.463 68 E HA -0.028 4.322 4.350 0.000 0.000 0.193 68 E C 0.298 176.898 176.600 -0.000 0.000 1.041 68 E CA -0.213 56.205 56.400 0.030 0.000 0.879 68 E CB -0.024 29.706 29.700 0.051 0.000 0.997 68 E HN 0.279 nan 8.360 nan 0.000 0.478 69 N N -0.047 118.630 118.700 -0.039 0.000 2.714 69 N HA -0.249 4.491 4.740 0.000 0.000 0.253 69 N C -1.640 173.833 175.510 -0.062 0.000 1.024 69 N CA 0.890 53.905 53.050 -0.057 0.000 0.726 69 N CB -1.121 37.336 38.487 -0.050 0.000 0.908 69 N HN 0.236 nan 8.380 nan 0.000 0.542 70 A N 0.192 122.968 122.820 -0.073 0.000 2.498 70 A HA 0.631 4.951 4.320 0.000 0.000 0.298 70 A C 0.734 178.223 177.584 -0.158 0.000 1.075 70 A CA -0.584 51.408 52.037 -0.075 0.000 0.714 70 A CB 1.231 20.217 19.000 -0.022 0.000 1.299 70 A HN 0.196 nan 8.150 nan 0.000 0.407 71 Q N -0.414 119.245 119.800 -0.234 0.000 2.137 71 Q HA 0.037 4.377 4.340 0.000 0.000 0.198 71 Q C -0.603 174.906 176.000 -0.819 0.000 0.960 71 Q CA 1.616 57.088 55.803 -0.553 0.000 0.847 71 Q CB -0.120 28.174 28.738 -0.741 0.000 0.915 71 Q HN 0.717 nan 8.270 nan 0.000 0.448 72 Y N -1.372 118.783 120.300 -0.242 0.000 2.562 72 Y HA 0.681 5.232 4.550 0.000 0.000 0.343 72 Y C 0.446 176.261 175.900 -0.141 0.000 1.025 72 Y CA -1.107 56.769 58.100 -0.374 0.000 1.082 72 Y CB 2.073 40.002 38.460 -0.886 0.000 1.264 72 Y HN -0.116 nan 8.280 nan 0.000 0.478 73 G N 1.403 110.263 108.800 0.101 0.000 2.706 73 G HA2 0.710 4.670 3.960 0.000 0.000 0.297 73 G HA3 0.710 4.670 3.960 0.000 0.000 0.297 73 G C -2.192 172.830 174.900 0.203 0.000 1.403 73 G CA -0.817 44.367 45.100 0.139 0.000 0.954 73 G HN 0.521 nan 8.290 nan 0.000 0.500 74 L N 0.851 122.163 121.223 0.149 0.000 2.436 74 L HA 0.767 5.107 4.340 0.000 0.000 0.268 74 L C 0.165 176.907 176.870 -0.213 0.000 0.974 74 L CA -0.995 53.821 54.840 -0.039 0.000 0.826 74 L CB 2.327 44.379 42.059 -0.012 0.000 1.291 74 L HN 0.749 nan 8.230 nan 0.000 0.406 75 A N 2.562 125.138 122.820 -0.405 0.000 2.337 75 A HA 0.966 5.286 4.320 0.000 0.000 0.331 75 A C -1.272 175.937 177.584 -0.626 0.000 1.137 75 A CA -0.262 51.601 52.037 -0.289 0.000 0.807 75 A CB 1.013 19.946 19.000 -0.112 0.000 1.250 75 A HN 0.516 nan 8.150 nan 0.000 0.468 76 F N -0.597 119.398 119.950 0.074 0.000 2.692 76 F HA 0.364 4.892 4.527 0.000 0.000 0.320 76 F C 1.554 177.395 175.800 0.068 0.000 1.123 76 F CA -0.331 57.710 58.000 0.068 0.000 0.961 76 F CB 1.521 40.562 39.000 0.068 0.000 1.383 76 F HN 0.479 nan 8.300 nan 0.000 0.483 77 S N -0.130 115.743 115.700 0.288 0.000 2.420 77 S HA -0.061 4.409 4.470 0.000 0.000 0.237 77 S C 0.233 174.931 174.600 0.163 0.000 1.023 77 S CA 1.323 59.631 58.200 0.180 0.000 0.991 77 S CB -0.588 62.699 63.200 0.146 0.000 0.792 77 S HN 0.657 nan 8.310 nan 0.000 0.488 78 S N -2.202 113.607 115.700 0.183 0.000 2.627 78 S HA 0.565 5.035 4.470 0.000 0.000 0.268 78 S C 0.799 175.480 174.600 0.136 0.000 1.130 78 S CA -0.566 57.719 58.200 0.142 0.000 0.819 78 S CB 0.799 64.064 63.200 0.107 0.000 1.100 78 S HN 0.159 nan 8.310 nan 0.000 0.465 79 G N 1.533 110.402 108.800 0.114 0.000 2.514 79 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 79 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 79 G C 1.355 176.300 174.900 0.075 0.000 1.198 79 G CA 1.401 46.563 45.100 0.103 0.000 0.780 79 G HN 0.907 nan 8.290 nan 0.000 0.565 80 S N 0.920 116.657 115.700 0.062 0.000 2.407 80 S HA -0.126 4.345 4.470 0.000 0.000 0.235 80 S C 2.576 177.171 174.600 -0.007 0.000 1.036 80 S CA 1.400 59.623 58.200 0.039 0.000 1.013 80 S CB -0.312 62.923 63.200 0.058 0.000 0.820 80 S HN 0.661 nan 8.310 nan 0.000 0.476 81 A N 0.476 123.290 122.820 -0.010 0.000 2.072 81 A HA 0.055 4.375 4.320 0.000 0.000 0.216 81 A C 2.184 179.580 177.584 -0.313 0.000 1.156 81 A CA 1.238 53.221 52.037 -0.090 0.000 0.701 81 A CB -0.590 18.412 19.000 0.003 0.000 0.816 81 A HN 0.458 nan 8.150 nan 0.000 0.458 82 T N -0.551 113.860 114.554 -0.239 0.000 2.851 82 T HA -0.066 4.284 4.350 0.000 0.000 0.262 82 T C 1.999 176.595 174.700 -0.173 0.000 1.043 82 T CA 1.787 63.664 62.100 -0.370 0.000 1.140 82 T CB -0.313 68.587 68.868 0.053 0.000 0.872 82 T HN 0.457 nan 8.240 nan 0.000 0.446 83 T N 2.126 116.663 114.554 -0.027 0.000 2.737 83 T HA 0.025 4.375 4.350 0.000 0.000 0.265 83 T C 2.432 177.048 174.700 -0.140 0.000 1.038 83 T CA 1.113 63.209 62.100 -0.007 0.000 1.144 83 T CB -0.573 68.236 68.868 -0.098 0.000 0.866 83 T HN 0.400 nan 8.240 nan 0.000 0.434 84 A N 1.669 124.399 122.820 -0.151 0.000 1.859 84 A HA -0.204 4.116 4.320 0.000 0.000 0.217 84 A C 2.539 180.016 177.584 -0.178 0.000 1.198 84 A CA 2.480 54.424 52.037 -0.154 0.000 0.629 84 A CB -1.533 17.396 19.000 -0.118 0.000 0.830 84 A HN 0.489 nan 8.150 nan 0.000 0.446 85 T N 0.328 114.722 114.554 -0.266 0.000 2.760 85 T HA -0.165 4.185 4.350 0.000 0.000 0.269 85 T C 1.725 176.340 174.700 -0.141 0.000 1.047 85 T CA 1.642 63.589 62.100 -0.255 0.000 1.139 85 T CB -0.478 68.068 68.868 -0.537 0.000 0.855 85 T HN 0.447 nan 8.240 nan 0.000 0.471 86 I N 0.220 120.716 120.570 -0.123 0.000 2.286 86 I HA -0.040 4.130 4.170 0.000 0.000 0.245 86 I C 2.163 178.228 176.117 -0.087 0.000 1.104 86 I CA 1.046 62.319 61.300 -0.046 0.000 1.397 86 I CB -0.275 37.758 38.000 0.056 0.000 1.072 86 I HN 0.205 nan 8.210 nan 0.000 0.417 87 L N 0.689 121.814 121.223 -0.165 0.000 2.217 87 L HA -0.164 4.177 4.340 0.000 0.000 0.211 87 L C 2.411 179.200 176.870 -0.135 0.000 1.107 87 L CA 0.889 55.597 54.840 -0.220 0.000 0.783 87 L CB -0.468 41.383 42.059 -0.347 0.000 0.919 87 L HN 0.433 nan 8.230 nan 0.000 0.442 88 Q N -0.338 119.403 119.800 -0.099 0.000 2.365 88 Q HA -0.027 4.313 4.340 0.000 0.000 0.203 88 Q C 1.519 177.503 176.000 -0.027 0.000 0.929 88 Q CA 0.902 56.672 55.803 -0.056 0.000 0.948 88 Q CB 0.127 28.840 28.738 -0.041 0.000 1.043 88 Q HN 0.420 nan 8.270 nan 0.000 0.505 89 S N -0.241 115.439 115.700 -0.033 0.000 2.511 89 S HA 0.221 4.691 4.470 0.000 0.000 0.214 89 S C 0.777 175.363 174.600 -0.023 0.000 0.997 89 S CA -0.586 57.607 58.200 -0.011 0.000 0.908 89 S CB -0.069 63.131 63.200 -0.001 0.000 0.803 89 S HN 0.302 nan 8.310 nan 0.000 0.504 90 L N 3.183 124.382 121.223 -0.040 0.000 2.452 90 L HA 0.360 4.700 4.340 0.000 0.000 0.267 90 L C -1.946 174.907 176.870 -0.028 0.000 1.188 90 L CA -1.879 52.938 54.840 -0.040 0.000 0.821 90 L CB -0.064 41.956 42.059 -0.065 0.000 1.102 90 L HN 0.165 nan 8.230 nan 0.000 0.470 91 P HA -0.004 nan 4.420 nan 0.000 0.271 91 P C -0.763 176.531 177.300 -0.010 0.000 1.216 91 P CA -0.504 62.588 63.100 -0.014 0.000 0.771 91 P CB 0.808 32.502 31.700 -0.010 0.000 0.864 92 Q N 2.673 122.468 119.800 -0.007 0.000 2.348 92 Q HA 0.171 4.511 4.340 0.000 0.000 0.331 92 Q C 0.803 176.805 176.000 0.003 0.000 1.099 92 Q CA 1.798 57.599 55.803 -0.002 0.000 1.021 92 Q CB -0.919 27.820 28.738 0.001 0.000 1.166 92 Q HN 0.872 nan 8.270 nan 0.000 0.393 93 G N 3.263 112.068 108.800 0.009 0.000 2.460 93 G HA2 -0.127 3.833 3.960 0.000 0.000 0.259 93 G HA3 -0.127 3.833 3.960 0.000 0.000 0.259 93 G C -0.570 174.343 174.900 0.022 0.000 0.959 93 G CA 0.272 45.382 45.100 0.018 0.000 1.330 93 G HN 0.660 nan 8.290 nan 0.000 0.451 94 S N 0.874 116.592 115.700 0.030 0.000 2.697 94 S HA 0.817 5.287 4.470 0.000 0.000 0.289 94 S C -0.505 174.153 174.600 0.097 0.000 1.149 94 S CA -0.792 57.435 58.200 0.046 0.000 0.850 94 S CB 2.163 65.367 63.200 0.007 0.000 1.151 94 S HN 0.831 nan 8.310 nan 0.000 0.491 95 H N -0.251 118.813 119.070 -0.010 0.000 2.797 95 H HA 0.794 5.351 4.556 0.000 0.000 0.372 95 H C -1.353 173.972 175.328 -0.005 0.000 1.168 95 H CA -0.644 55.405 56.048 0.002 0.000 1.163 95 H CB 1.847 31.619 29.762 0.017 0.000 1.778 95 H HN 0.806 nan 8.280 nan 0.000 0.551 96 A N 2.932 125.324 122.820 -0.714 0.000 2.556 96 A HA 0.594 4.914 4.320 0.000 0.000 0.294 96 A C -1.470 175.799 177.584 -0.525 0.000 1.091 96 A CA -0.525 51.242 52.037 -0.450 0.000 0.704 96 A CB 1.669 20.519 19.000 -0.249 0.000 1.300 96 A HN 0.364 nan 8.150 nan 0.000 0.406 97 V N 0.956 120.752 119.914 -0.195 0.000 2.769 97 V HA 0.891 5.011 4.120 0.000 0.000 0.312 97 V C 0.005 176.111 176.094 0.021 0.000 1.061 97 V CA -0.051 62.194 62.300 -0.093 0.000 0.931 97 V CB 1.805 33.629 31.823 0.000 0.000 1.010 97 V HN 1.544 nan 8.190 nan 0.000 0.433 98 S N 2.542 118.230 115.700 -0.019 0.000 2.543 98 S HA 0.627 5.097 4.470 0.000 0.000 0.274 98 S C -0.856 173.788 174.600 0.072 0.000 1.149 98 S CA -0.830 57.407 58.200 0.062 0.000 0.866 98 S CB 1.007 64.205 63.200 -0.003 0.000 1.111 98 S HN 0.570 nan 8.310 nan 0.000 0.457 99 I N 2.636 123.282 120.570 0.127 0.000 2.932 99 I HA 0.068 4.238 4.170 0.000 0.000 0.295 99 I C 1.960 178.174 176.117 0.160 0.000 1.227 99 I CA 0.703 62.077 61.300 0.123 0.000 1.429 99 I CB 0.165 38.235 38.000 0.117 0.000 1.339 99 I HN 1.045 nan 8.210 nan 0.000 0.589 100 G N 4.310 113.196 108.800 0.142 0.000 2.453 100 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 100 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 100 G C 0.563 175.534 174.900 0.117 0.000 1.201 100 G CA 0.230 45.419 45.100 0.148 0.000 0.784 100 G HN 0.735 nan 8.290 nan 0.000 0.545 101 D N 1.283 121.733 120.400 0.085 0.000 2.479 101 D HA 0.233 4.873 4.640 0.000 0.000 0.253 101 D C -0.088 176.313 176.300 0.169 0.000 1.278 101 D CA 0.437 54.490 54.000 0.088 0.000 1.145 101 D CB 0.732 41.583 40.800 0.084 0.000 1.118 101 D HN -0.060 nan 8.370 nan 0.000 0.513 102 V N 1.816 121.841 119.914 0.185 0.000 3.074 102 V HA 0.206 4.326 4.120 0.000 0.000 0.314 102 V C -0.130 176.139 176.094 0.291 0.000 1.117 102 V CA -1.074 61.376 62.300 0.250 0.000 1.014 102 V CB 2.023 33.971 31.823 0.208 0.000 1.057 102 V HN 0.225 nan 8.190 nan 0.000 0.438 103 Y N 1.236 121.634 120.300 0.162 0.000 2.426 103 Y HA 0.320 4.870 4.550 0.000 0.000 0.344 103 Y C 1.580 177.539 175.900 0.099 0.000 1.256 103 Y CA 1.213 59.401 58.100 0.146 0.000 1.451 103 Y CB 1.042 39.572 38.460 0.118 0.000 1.342 103 Y HN 0.764 nan 8.280 nan 0.000 0.600 104 G N 1.681 110.516 108.800 0.058 0.000 2.479 104 G HA2 -0.255 3.705 3.960 0.000 0.000 0.220 104 G HA3 -0.255 3.705 3.960 0.000 0.000 0.220 104 G C 1.698 176.683 174.900 0.142 0.000 1.115 104 G CA 0.854 45.990 45.100 0.059 0.000 0.757 104 G HN 1.007 nan 8.290 nan 0.000 0.560 105 G N 1.238 110.159 108.800 0.202 0.000 2.766 105 G HA2 -0.421 3.539 3.960 0.000 0.000 0.222 105 G HA3 -0.421 3.539 3.960 0.000 0.000 0.222 105 G C 2.029 176.943 174.900 0.023 0.000 1.225 105 G CA 3.364 48.551 45.100 0.144 0.000 0.784 105 G HN 0.693 nan 8.290 nan 0.000 0.631 106 T N -1.079 113.358 114.554 -0.195 0.000 2.544 106 T HA -0.362 3.988 4.350 0.000 0.000 0.264 106 T C 1.921 176.409 174.700 -0.353 0.000 1.096 106 T CA 2.221 63.823 62.100 -0.830 0.000 1.181 106 T CB -1.041 66.824 68.868 -1.672 0.000 0.864 106 T HN 0.572 nan 8.240 nan 0.000 0.415 107 H N 2.075 121.087 119.070 -0.095 0.000 2.280 107 H HA -0.211 4.345 4.556 0.000 0.000 0.284 107 H C 2.494 177.874 175.328 0.087 0.000 1.108 107 H CA 2.795 58.934 56.048 0.151 0.000 1.163 107 H CB -0.260 29.529 29.762 0.046 0.000 1.358 107 H HN 0.415 nan 8.280 nan 0.000 0.505 108 R N -1.564 119.051 120.500 0.191 0.000 2.221 108 R HA -0.265 4.076 4.340 0.000 0.000 0.215 108 R C 2.866 179.215 176.300 0.082 0.000 1.092 108 R CA 2.254 58.426 56.100 0.119 0.000 0.858 108 R CB -1.530 28.844 30.300 0.124 0.000 0.791 108 R HN 0.523 nan 8.270 nan 0.000 0.442 109 Y N 0.921 121.280 120.300 0.099 0.000 2.002 109 Y HA -0.320 4.230 4.550 0.000 0.000 0.268 109 Y C 2.438 178.401 175.900 0.105 0.000 1.177 109 Y CA 2.292 60.439 58.100 0.078 0.000 1.111 109 Y CB -1.622 36.871 38.460 0.055 0.000 0.952 109 Y HN 0.089 nan 8.280 nan 0.000 0.491 110 F N 0.374 120.226 119.950 -0.163 0.000 2.082 110 F HA -0.302 4.226 4.527 0.000 0.000 0.298 110 F C 2.613 178.341 175.800 -0.120 0.000 1.091 110 F CA 2.481 60.377 58.000 -0.174 0.000 1.230 110 F CB -1.257 37.610 39.000 -0.221 0.000 0.983 110 F HN 0.304 nan 8.300 nan 0.000 0.485 111 T N -0.786 113.816 114.554 0.080 0.000 2.770 111 T HA -0.094 4.256 4.350 0.000 0.000 0.258 111 T C 2.358 177.047 174.700 -0.018 0.000 1.039 111 T CA 1.997 64.089 62.100 -0.013 0.000 1.143 111 T CB -0.626 68.176 68.868 -0.110 0.000 0.866 111 T HN 0.297 nan 8.240 nan 0.000 0.428 112 K N 1.274 121.669 120.400 -0.008 0.000 2.015 112 K HA -0.121 4.199 4.320 0.000 0.000 0.216 112 K C 2.389 178.981 176.600 -0.013 0.000 1.052 112 K CA 2.038 58.321 56.287 -0.008 0.000 0.937 112 K CB -1.532 30.970 32.500 0.003 0.000 0.719 112 K HN 0.285 nan 8.250 nan 0.000 0.446 113 V N 0.597 120.497 119.914 -0.023 0.000 3.078 113 V HA 0.059 4.179 4.120 0.000 0.000 0.265 113 V C 2.036 178.113 176.094 -0.029 0.000 1.122 113 V CA 1.134 63.413 62.300 -0.036 0.000 1.141 113 V CB -0.563 31.218 31.823 -0.069 0.000 0.735 113 V HN 0.648 nan 8.190 nan 0.000 0.498 114 A N 0.563 123.372 122.820 -0.018 0.000 3.105 114 A HA 0.196 4.516 4.320 0.000 0.000 0.272 114 A C 0.555 178.147 177.584 0.014 0.000 1.466 114 A CA -0.382 51.657 52.037 0.004 0.000 1.101 114 A CB -0.999 18.014 19.000 0.021 0.000 1.065 114 A HN 0.564 nan 8.150 nan 0.000 0.643 115 N N 1.193 119.897 118.700 0.007 0.000 1.939 115 N HA -0.098 4.642 4.740 0.000 0.000 0.301 115 N C 1.330 176.855 175.510 0.026 0.000 1.353 115 N CA 0.999 54.055 53.050 0.010 0.000 0.851 115 N CB 0.143 38.637 38.487 0.011 0.000 1.153 115 N HN 0.933 nan 8.380 nan 0.000 0.496 116 A N 2.751 125.576 122.820 0.009 0.000 1.699 116 A HA -0.270 4.050 4.320 0.000 0.000 0.227 116 A C 0.938 178.538 177.584 0.028 0.000 0.493 116 A CA 1.491 53.539 52.037 0.020 0.000 1.113 116 A CB -1.048 17.986 19.000 0.056 0.000 1.450 116 A HN 0.823 nan 8.150 nan 0.000 0.714 117 H N -1.740 117.335 119.070 0.009 0.000 3.661 117 H HA 0.249 4.805 4.556 0.000 0.000 0.279 117 H C 1.413 176.751 175.328 0.017 0.000 1.104 117 H CA 1.033 57.091 56.048 0.016 0.000 1.116 117 H CB -0.593 29.179 29.762 0.017 0.000 2.920 117 H HN 0.830 nan 8.280 nan 0.000 0.825 118 G N 0.722 109.597 108.800 0.125 0.000 2.771 118 G HA2 -0.190 3.770 3.960 0.000 0.000 0.214 118 G HA3 -0.190 3.770 3.960 0.000 0.000 0.214 118 G C 0.461 175.400 174.900 0.064 0.000 1.331 118 G CA 0.879 46.022 45.100 0.072 0.000 0.812 118 G HN 0.104 nan 8.290 nan 0.000 0.628 119 V N 2.385 122.320 119.914 0.035 0.000 2.370 119 V HA 0.148 4.268 4.120 0.000 0.000 0.257 119 V C 0.501 176.635 176.094 0.067 0.000 1.064 119 V CA -0.287 62.019 62.300 0.010 0.000 0.975 119 V CB 0.319 32.092 31.823 -0.084 0.000 1.067 119 V HN 0.415 nan 8.190 nan 0.000 0.485 120 E N 2.793 123.069 120.200 0.126 0.000 2.468 120 E HA 0.167 4.517 4.350 0.000 0.000 0.263 120 E C -0.179 176.523 176.600 0.170 0.000 1.192 120 E CA 0.400 56.935 56.400 0.225 0.000 1.016 120 E CB 0.426 30.347 29.700 0.367 0.000 0.980 120 E HN 0.674 nan 8.360 nan 0.000 0.467 121 T N 0.934 115.625 114.554 0.229 0.000 3.798 121 T HA 0.157 4.507 4.350 0.000 0.000 0.339 121 T C -1.295 173.502 174.700 0.161 0.000 0.967 121 T CA -0.801 61.341 62.100 0.071 0.000 1.046 121 T CB 0.909 69.814 68.868 0.062 0.000 1.092 121 T HN 0.397 nan 8.240 nan 0.000 0.465 122 S N 2.816 118.579 115.700 0.106 0.000 2.577 122 S HA 0.649 5.119 4.470 0.000 0.000 0.294 122 S C -0.169 174.519 174.600 0.147 0.000 1.161 122 S CA -0.872 57.482 58.200 0.256 0.000 1.143 122 S CB -0.288 63.147 63.200 0.392 0.000 0.991 122 S HN 0.411 nan 8.310 nan 0.000 0.475 123 F N 1.910 121.890 119.950 0.051 0.000 2.506 123 F HA 0.467 4.994 4.527 0.000 0.000 0.351 123 F C 1.271 177.091 175.800 0.035 0.000 1.136 123 F CA 0.061 58.072 58.000 0.020 0.000 1.298 123 F CB 0.551 39.545 39.000 -0.010 0.000 1.145 123 F HN 0.399 nan 8.300 nan 0.000 0.593 124 T N 2.811 117.486 114.554 0.202 0.000 3.105 124 T HA 0.164 4.514 4.350 0.000 0.000 0.321 124 T C -0.775 173.982 174.700 0.096 0.000 1.135 124 T CA -0.987 61.188 62.100 0.125 0.000 1.053 124 T CB 1.556 70.479 68.868 0.091 0.000 1.133 124 T HN 0.546 nan 8.240 nan 0.000 0.463 125 N N 1.828 120.567 118.700 0.066 0.000 2.463 125 N HA 0.216 4.956 4.740 0.000 0.000 0.270 125 N C -0.334 175.195 175.510 0.031 0.000 1.205 125 N CA 0.113 53.189 53.050 0.043 0.000 0.974 125 N CB 1.029 39.526 38.487 0.017 0.000 1.197 125 N HN 0.912 nan 8.380 nan 0.000 0.504 126 D N 1.047 121.460 120.400 0.021 0.000 3.205 126 D HA -0.195 4.445 4.640 0.000 0.000 0.227 126 D C 0.897 177.207 176.300 0.017 0.000 1.171 126 D CA 0.223 54.231 54.000 0.013 0.000 0.929 126 D CB -0.636 40.166 40.800 0.003 0.000 0.900 126 D HN 0.478 nan 8.370 nan 0.000 0.404 127 L N 3.413 124.650 121.223 0.023 0.000 1.970 127 L HA -0.051 4.289 4.340 0.000 0.000 0.212 127 L C 2.140 179.014 176.870 0.007 0.000 1.071 127 L CA 1.826 56.679 54.840 0.022 0.000 0.751 127 L CB -0.459 41.616 42.059 0.027 0.000 0.889 127 L HN 0.701 nan 8.230 nan 0.000 0.432 128 L N -0.064 121.161 121.223 0.003 0.000 2.556 128 L HA -0.232 4.108 4.340 0.000 0.000 0.230 128 L C 1.620 178.481 176.870 -0.016 0.000 1.163 128 L CA 0.880 55.718 54.840 -0.004 0.000 0.819 128 L CB -0.569 41.490 42.059 0.001 0.000 0.939 128 L HN 0.512 nan 8.230 nan 0.000 0.452 129 N N -1.469 117.222 118.700 -0.016 0.000 2.382 129 N HA 0.002 4.742 4.740 0.000 0.000 0.200 129 N C 0.445 175.936 175.510 -0.033 0.000 1.122 129 N CA 0.342 53.378 53.050 -0.023 0.000 0.870 129 N CB 0.598 39.078 38.487 -0.011 0.000 1.176 129 N HN 0.282 nan 8.380 nan 0.000 0.474 130 D N 0.483 120.871 120.400 -0.021 0.000 2.398 130 D HA 0.060 4.700 4.640 0.000 0.000 0.210 130 D C 1.718 178.005 176.300 -0.021 0.000 1.094 130 D CA -0.224 53.767 54.000 -0.015 0.000 0.839 130 D CB 0.617 41.424 40.800 0.011 0.000 0.963 130 D HN 0.040 nan 8.370 nan 0.000 0.506 131 L N 2.205 123.404 121.223 -0.040 0.000 2.056 131 L HA 0.018 4.359 4.340 0.000 0.000 0.207 131 L C -0.802 176.012 176.870 -0.094 0.000 1.078 131 L CA 1.841 56.659 54.840 -0.036 0.000 0.749 131 L CB -1.112 40.931 42.059 -0.026 0.000 0.901 131 L HN -0.064 nan 8.230 nan 0.000 0.433 132 P HA -0.208 nan 4.420 nan 0.000 0.217 132 P C 1.161 178.369 177.300 -0.153 0.000 1.151 132 P CA 1.484 64.326 63.100 -0.429 0.000 0.828 132 P CB -0.023 31.112 31.700 -0.941 0.000 0.788 133 Q N -0.611 119.133 119.800 -0.093 0.000 2.297 133 Q HA 0.041 4.381 4.340 0.000 0.000 0.204 133 Q C 2.112 178.112 176.000 0.000 0.000 0.962 133 Q CA 0.872 56.659 55.803 -0.028 0.000 0.879 133 Q CB -0.269 28.458 28.738 -0.018 0.000 0.947 133 Q HN 0.329 nan 8.270 nan 0.000 0.462 134 L N -0.659 120.572 121.223 0.014 0.000 2.609 134 L HA 0.128 4.468 4.340 0.000 0.000 0.230 134 L C 1.821 178.751 176.870 0.101 0.000 1.087 134 L CA -0.122 54.757 54.840 0.065 0.000 0.874 134 L CB 0.128 42.249 42.059 0.103 0.000 1.114 134 L HN 0.140 nan 8.230 nan 0.000 0.488 135 I N 0.482 121.092 120.570 0.067 0.000 2.874 135 I HA -0.267 3.903 4.170 0.000 0.000 0.271 135 I C 1.396 177.580 176.117 0.111 0.000 1.263 135 I CA 1.219 62.574 61.300 0.093 0.000 1.443 135 I CB -0.019 38.031 38.000 0.083 0.000 1.100 135 I HN 0.202 nan 8.210 nan 0.000 0.480 136 K N 0.064 120.511 120.400 0.079 0.000 2.149 136 K HA 0.274 4.594 4.320 0.000 0.000 0.241 136 K C 0.331 176.895 176.600 -0.061 0.000 1.083 136 K CA -0.268 56.047 56.287 0.047 0.000 0.885 136 K CB 0.953 33.468 32.500 0.025 0.000 1.374 136 K HN 0.041 nan 8.250 nan 0.000 0.511 137 E N 0.157 120.287 120.200 -0.116 0.000 4.413 137 E HA -0.161 4.189 4.350 0.000 0.000 0.372 137 E C -0.748 175.698 176.600 -0.258 0.000 0.631 137 E CA 0.878 57.124 56.400 -0.257 0.000 1.524 137 E CB -1.304 28.106 29.700 -0.483 0.000 1.839 137 E HN 0.674 nan 8.360 nan 0.000 0.346 138 N N -0.441 118.221 118.700 -0.064 0.000 3.060 138 N HA -0.127 4.613 4.740 0.000 0.000 0.212 138 N C -0.552 175.067 175.510 0.182 0.000 0.951 138 N CA 1.408 54.486 53.050 0.046 0.000 1.028 138 N CB -1.489 37.018 38.487 0.032 0.000 1.044 138 N HN 0.556 nan 8.380 nan 0.000 0.539 139 T N -0.694 114.037 114.554 0.295 0.000 2.902 139 T HA 0.243 4.593 4.350 0.000 0.000 0.301 139 T C 0.911 175.672 174.700 0.101 0.000 1.012 139 T CA 0.401 62.664 62.100 0.271 0.000 1.151 139 T CB 0.749 69.800 68.868 0.306 0.000 0.946 139 T HN 0.131 nan 8.240 nan 0.000 0.542 140 K N 2.430 122.853 120.400 0.039 0.000 2.517 140 K HA 0.302 4.622 4.320 0.000 0.000 0.210 140 K C -0.394 176.205 176.600 -0.002 0.000 1.166 140 K CA -0.288 56.008 56.287 0.016 0.000 1.030 140 K CB 0.675 33.177 32.500 0.003 0.000 0.974 140 K HN 0.599 nan 8.250 nan 0.000 0.585 141 L N 0.402 121.614 121.223 -0.019 0.000 2.445 141 L HA 0.486 4.826 4.340 0.000 0.000 0.262 141 L C -1.690 175.197 176.870 0.029 0.000 0.974 141 L CA -0.803 54.038 54.840 0.001 0.000 0.822 141 L CB 2.446 44.482 42.059 -0.038 0.000 1.339 141 L HN -0.242 nan 8.230 nan 0.000 0.409 142 V N 3.622 123.581 119.914 0.075 0.000 2.482 142 V HA 0.355 4.475 4.120 0.000 0.000 0.295 142 V C -1.250 174.939 176.094 0.159 0.000 1.026 142 V CA -0.472 61.885 62.300 0.095 0.000 0.856 142 V CB 1.867 33.721 31.823 0.052 0.000 1.001 142 V HN 0.758 nan 8.190 nan 0.000 0.424 143 W N 7.142 128.459 121.300 0.029 0.000 2.349 143 W HA 0.700 5.360 4.660 0.000 0.000 0.309 143 W C -1.376 175.162 176.519 0.032 0.000 1.083 143 W CA -0.647 56.734 57.345 0.061 0.000 1.224 143 W CB 1.498 31.075 29.460 0.195 0.000 1.256 143 W HN 0.428 nan 8.180 nan 0.000 0.461 144 I N 4.453 124.884 120.570 -0.232 0.000 2.465 144 I HA 0.149 4.319 4.170 0.000 0.000 0.291 144 I C -0.078 175.926 176.117 -0.187 0.000 1.014 144 I CA -0.608 60.626 61.300 -0.110 0.000 1.093 144 I CB 2.397 40.337 38.000 -0.100 0.000 1.267 144 I HN 0.352 nan 8.210 nan 0.000 0.431 145 E N 4.912 125.107 120.200 -0.009 0.000 2.400 145 E HA 0.168 4.518 4.350 0.000 0.000 0.232 145 E C 0.904 177.506 176.600 0.004 0.000 0.988 145 E CA -0.251 56.145 56.400 -0.007 0.000 0.823 145 E CB 0.721 30.497 29.700 0.127 0.000 1.246 145 E HN 0.824 nan 8.360 nan 0.000 0.441 146 T N 1.265 115.790 114.554 -0.048 0.000 2.527 146 T HA -0.164 4.186 4.350 0.000 0.000 0.258 146 T C -1.635 173.098 174.700 0.055 0.000 1.175 146 T CA 0.844 62.937 62.100 -0.013 0.000 1.168 146 T CB -1.556 67.288 68.868 -0.041 0.000 0.860 146 T HN 0.351 nan 8.240 nan 0.000 0.429 147 P HA 0.362 nan 4.420 nan 0.000 0.298 147 P C -0.160 177.299 177.300 0.266 0.000 1.365 147 P CA -0.437 62.772 63.100 0.182 0.000 0.835 147 P CB 0.918 32.753 31.700 0.224 0.000 0.948 148 T N 0.513 115.195 114.554 0.214 0.000 2.916 148 T HA 0.128 4.478 4.350 0.000 0.000 0.303 148 T C 0.241 175.124 174.700 0.306 0.000 1.025 148 T CA -0.400 61.844 62.100 0.240 0.000 1.142 148 T CB -0.034 68.933 68.868 0.164 0.000 0.947 148 T HN 0.162 nan 8.240 nan 0.000 0.544 149 N N 3.789 122.731 118.700 0.404 0.000 2.422 149 N HA 0.383 5.123 4.740 0.000 0.000 0.266 149 N C -1.576 174.108 175.510 0.289 0.000 1.007 149 N CA -2.234 51.058 53.050 0.402 0.000 0.941 149 N CB 1.409 40.300 38.487 0.673 0.000 1.115 149 N HN 0.430 nan 8.380 nan 0.000 0.492 150 P HA 0.157 nan 4.420 nan 0.000 0.282 150 P C 0.369 177.739 177.300 0.117 0.000 1.327 150 P CA 0.100 63.288 63.100 0.146 0.000 0.949 150 P CB 0.547 32.318 31.700 0.118 0.000 1.445 151 T N 1.600 116.211 114.554 0.095 0.000 2.737 151 T HA -0.084 4.266 4.350 0.000 0.000 0.269 151 T C 1.146 175.920 174.700 0.124 0.000 1.040 151 T CA 0.974 63.112 62.100 0.063 0.000 1.142 151 T CB -0.707 68.171 68.868 0.017 0.000 0.861 151 T HN 0.111 nan 8.240 nan 0.000 0.456 152 L N 0.041 121.362 121.223 0.164 0.000 3.754 152 L HA -0.142 4.198 4.340 0.000 0.000 0.410 152 L C 0.349 177.375 176.870 0.260 0.000 1.230 152 L CA -0.111 54.854 54.840 0.208 0.000 0.901 152 L CB -1.449 40.744 42.059 0.224 0.000 1.982 152 L HN 0.308 nan 8.230 nan 0.000 0.822 153 K N 0.935 121.449 120.400 0.190 0.000 2.322 153 K HA 0.520 4.840 4.320 0.000 0.000 0.283 153 K C -0.043 176.650 176.600 0.156 0.000 1.042 153 K CA -0.421 55.977 56.287 0.185 0.000 0.958 153 K CB 1.288 33.841 32.500 0.087 0.000 0.984 153 K HN 0.053 nan 8.250 nan 0.000 0.473 154 V N 3.442 123.451 119.914 0.159 0.000 2.532 154 V HA 0.259 4.379 4.120 0.000 0.000 0.295 154 V C -0.166 175.935 176.094 0.011 0.000 1.041 154 V CA -0.581 61.741 62.300 0.037 0.000 0.926 154 V CB 1.830 33.598 31.823 -0.091 0.000 0.992 154 V HN 0.862 nan 8.190 nan 0.000 0.457 155 T N 2.784 117.329 114.554 -0.015 0.000 2.829 155 T HA 0.242 4.592 4.350 0.000 0.000 0.280 155 T C -0.471 174.187 174.700 -0.070 0.000 0.999 155 T CA -0.389 61.695 62.100 -0.027 0.000 0.983 155 T CB 1.320 70.180 68.868 -0.012 0.000 0.968 155 T HN 0.712 nan 8.240 nan 0.000 0.446 156 D N 2.595 122.954 120.400 -0.068 0.000 2.359 156 D HA 0.145 4.785 4.640 0.000 0.000 0.250 156 D C 1.111 177.371 176.300 -0.066 0.000 1.264 156 D CA -0.159 53.785 54.000 -0.094 0.000 0.911 156 D CB 0.466 41.228 40.800 -0.063 0.000 1.056 156 D HN 0.460 nan 8.370 nan 0.000 0.499 157 I N 2.910 123.426 120.570 -0.090 0.000 2.361 157 I HA -0.296 3.874 4.170 0.000 0.000 0.251 157 I C 2.319 178.458 176.117 0.037 0.000 1.133 157 I CA 0.779 62.067 61.300 -0.019 0.000 1.413 157 I CB -0.014 37.994 38.000 0.013 0.000 1.073 157 I HN 0.370 nan 8.210 nan 0.000 0.424 158 Q N 1.388 121.218 119.800 0.050 0.000 2.020 158 Q HA -0.163 4.178 4.340 0.000 0.000 0.198 158 Q C 2.104 178.131 176.000 0.047 0.000 0.974 158 Q CA 1.737 57.588 55.803 0.080 0.000 0.829 158 Q CB -0.077 28.723 28.738 0.103 0.000 0.894 158 Q HN 0.281 nan 8.270 nan 0.000 0.433 159 K N -0.859 119.556 120.400 0.026 0.000 2.074 159 K HA -0.134 4.187 4.320 0.000 0.000 0.209 159 K C 1.975 178.595 176.600 0.033 0.000 1.048 159 K CA 1.544 57.846 56.287 0.026 0.000 0.926 159 K CB -0.199 32.309 32.500 0.013 0.000 0.713 159 K HN 0.080 nan 8.250 nan 0.000 0.444 160 V N 1.005 120.933 119.914 0.025 0.000 2.358 160 V HA -0.245 3.875 4.120 0.000 0.000 0.246 160 V C 2.293 178.410 176.094 0.039 0.000 1.047 160 V CA 1.964 64.281 62.300 0.028 0.000 1.035 160 V CB -0.601 31.231 31.823 0.015 0.000 0.658 160 V HN 0.373 nan 8.190 nan 0.000 0.452 161 A N 0.142 122.985 122.820 0.038 0.000 1.858 161 A HA -0.260 4.060 4.320 0.000 0.000 0.216 161 A C 1.992 179.604 177.584 0.046 0.000 1.190 161 A CA 2.136 54.197 52.037 0.040 0.000 0.617 161 A CB -0.712 18.314 19.000 0.043 0.000 0.827 161 A HN 0.536 nan 8.150 nan 0.000 0.443 162 D N -0.350 120.079 120.400 0.048 0.000 2.092 162 D HA -0.153 4.487 4.640 0.000 0.000 0.193 162 D C 1.828 178.169 176.300 0.069 0.000 0.994 162 D CA 1.340 55.368 54.000 0.048 0.000 0.828 162 D CB -0.662 40.165 40.800 0.044 0.000 0.963 162 D HN 0.272 nan 8.370 nan 0.000 0.450 163 L N 0.928 122.206 121.223 0.092 0.000 2.051 163 L HA -0.174 4.166 4.340 0.000 0.000 0.214 163 L C 2.223 179.211 176.870 0.196 0.000 1.076 163 L CA 1.333 56.274 54.840 0.169 0.000 0.758 163 L CB -0.451 41.678 42.059 0.116 0.000 0.890 163 L HN 0.080 nan 8.230 nan 0.000 0.433 164 I N -0.911 119.727 120.570 0.113 0.000 2.179 164 I HA -0.345 3.825 4.170 0.000 0.000 0.242 164 I C 2.381 178.547 176.117 0.081 0.000 1.088 164 I CA 1.423 62.781 61.300 0.096 0.000 1.357 164 I CB -0.388 37.649 38.000 0.062 0.000 1.051 164 I HN 0.267 nan 8.210 nan 0.000 0.409 165 K N 0.574 121.007 120.400 0.055 0.000 2.152 165 K HA -0.244 4.076 4.320 0.000 0.000 0.206 165 K C 2.080 178.686 176.600 0.010 0.000 1.048 165 K CA 1.322 57.627 56.287 0.030 0.000 0.933 165 K CB -0.119 32.394 32.500 0.021 0.000 0.721 165 K HN 0.303 nan 8.250 nan 0.000 0.447 166 K N 0.756 121.159 120.400 0.006 0.000 1.991 166 K HA -0.098 4.222 4.320 0.000 0.000 0.208 166 K C 1.269 177.777 176.600 -0.154 0.000 1.038 166 K CA 1.222 57.447 56.287 -0.104 0.000 0.943 166 K CB -0.072 32.322 32.500 -0.176 0.000 0.736 166 K HN 0.143 nan 8.250 nan 0.000 0.440 167 H N -0.713 118.368 119.070 0.018 0.000 2.574 167 H HA 0.213 4.770 4.556 0.000 0.000 0.277 167 H C -0.405 174.936 175.328 0.022 0.000 1.058 167 H CA 0.648 56.708 56.048 0.020 0.000 1.171 167 H CB 0.428 30.203 29.762 0.023 0.000 1.304 167 H HN 0.377 nan 8.280 nan 0.000 0.620 168 A N -0.284 122.585 122.820 0.083 0.000 2.716 168 A HA 0.496 4.816 4.320 0.000 0.000 0.206 168 A C 0.349 177.955 177.584 0.038 0.000 1.811 168 A CA -0.089 51.986 52.037 0.064 0.000 1.537 168 A CB -0.778 18.270 19.000 0.081 0.000 0.975 168 A HN 0.347 nan 8.150 nan 0.000 0.698 169 A N -0.290 122.541 122.820 0.019 0.000 2.445 169 A HA 0.567 4.887 4.320 0.000 0.000 0.242 169 A C 1.681 179.271 177.584 0.011 0.000 1.075 169 A CA 0.846 52.889 52.037 0.011 0.000 0.777 169 A CB -0.141 18.858 19.000 -0.002 0.000 1.013 169 A HN 2.328 nan 8.150 nan 0.000 0.493 170 G N 0.421 109.227 108.800 0.010 0.000 2.157 170 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 170 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 170 G C 0.196 175.103 174.900 0.011 0.000 0.979 170 G CA 0.550 45.655 45.100 0.008 0.000 0.650 170 G HN 1.412 nan 8.290 nan 0.000 0.529 171 Q N -0.181 119.628 119.800 0.016 0.000 2.129 171 Q HA 0.359 4.699 4.340 0.000 0.000 0.274 171 Q C 0.059 176.070 176.000 0.018 0.000 0.854 171 Q CA -0.184 55.630 55.803 0.018 0.000 1.123 171 Q CB 0.510 29.264 28.738 0.026 0.000 1.226 171 Q HN 0.177 nan 8.270 nan 0.000 0.454 172 D N 1.177 121.585 120.400 0.014 0.000 2.713 172 D HA -0.143 4.497 4.640 0.000 0.000 0.231 172 D C -0.613 175.696 176.300 0.016 0.000 1.173 172 D CA 0.608 54.615 54.000 0.012 0.000 0.628 172 D CB -0.619 40.184 40.800 0.006 0.000 1.033 172 D HN 0.224 nan 8.370 nan 0.000 0.419 173 V N 2.101 122.028 119.914 0.022 0.000 2.415 173 V HA 0.078 4.198 4.120 0.000 0.000 0.267 173 V C 1.144 177.251 176.094 0.022 0.000 1.042 173 V CA -0.358 61.958 62.300 0.026 0.000 1.000 173 V CB 0.502 32.348 31.823 0.038 0.000 1.015 173 V HN 0.130 nan 8.190 nan 0.000 0.478 174 I N 3.899 124.480 120.570 0.017 0.000 2.428 174 I HA 0.561 4.731 4.170 0.000 0.000 0.289 174 I C -0.511 175.612 176.117 0.010 0.000 1.019 174 I CA -0.564 60.744 61.300 0.013 0.000 1.351 174 I CB 1.266 39.274 38.000 0.013 0.000 1.412 174 I HN 0.419 nan 8.210 nan 0.000 0.513 175 L N 7.745 128.965 121.223 -0.005 0.000 2.265 175 L HA 0.548 4.889 4.340 0.000 0.000 0.289 175 L C -0.646 176.169 176.870 -0.093 0.000 1.033 175 L CA -0.270 54.553 54.840 -0.030 0.000 0.814 175 L CB 1.363 43.411 42.059 -0.019 0.000 1.203 175 L HN 0.540 nan 8.230 nan 0.000 0.423 176 V N 5.815 125.619 119.914 -0.184 0.000 2.513 176 V HA 0.584 4.704 4.120 0.000 0.000 0.299 176 V C -0.357 175.377 176.094 -0.601 0.000 1.035 176 V CA -0.714 61.349 62.300 -0.396 0.000 0.889 176 V CB 1.885 33.348 31.823 -0.600 0.000 0.988 176 V HN 0.505 nan 8.190 nan 0.000 0.440 177 V N 3.137 122.749 119.914 -0.504 0.000 2.487 177 V HA 0.369 4.490 4.120 0.000 0.000 0.298 177 V C -0.378 175.412 176.094 -0.506 0.000 1.028 177 V CA -0.592 61.430 62.300 -0.463 0.000 0.860 177 V CB 1.930 33.611 31.823 -0.238 0.000 0.991 177 V HN 0.901 nan 8.190 nan 0.000 0.427 178 D N 3.955 124.045 120.400 -0.516 0.000 2.365 178 D HA 0.094 4.734 4.640 0.000 0.000 0.237 178 D C 0.317 176.398 176.300 -0.364 0.000 1.190 178 D CA 0.053 53.823 54.000 -0.383 0.000 0.867 178 D CB 0.800 41.488 40.800 -0.187 0.000 1.050 178 D HN 0.605 nan 8.370 nan 0.000 0.491 179 N N 2.458 120.864 118.700 -0.490 0.000 2.321 179 N HA 0.041 4.781 4.740 0.000 0.000 0.242 179 N C 0.824 176.102 175.510 -0.385 0.000 1.141 179 N CA -0.174 52.617 53.050 -0.432 0.000 0.864 179 N CB 0.405 38.664 38.487 -0.379 0.000 1.100 179 N HN 0.139 nan 8.380 nan 0.000 0.510 180 T N -0.056 114.287 114.554 -0.352 0.000 2.652 180 T HA -0.093 4.257 4.350 0.000 0.000 0.267 180 T C 0.972 175.739 174.700 0.112 0.000 1.039 180 T CA 1.400 63.444 62.100 -0.093 0.000 1.153 180 T CB -0.287 68.421 68.868 -0.266 0.000 0.863 180 T HN 0.218 nan 8.240 nan 0.000 0.428 181 F N 1.153 121.150 119.950 0.078 0.000 2.113 181 F HA 0.120 4.647 4.527 0.000 0.000 0.297 181 F C 2.230 177.813 175.800 -0.362 0.000 1.103 181 F CA 0.208 58.224 58.000 0.026 0.000 1.248 181 F CB -1.204 37.853 39.000 0.096 0.000 0.999 181 F HN 0.102 nan 8.300 nan 0.000 0.475 182 L N -0.379 120.815 121.223 -0.048 0.000 2.109 182 L HA -0.042 4.298 4.340 0.000 0.000 0.207 182 L C 1.052 177.805 176.870 -0.194 0.000 1.086 182 L CA 0.875 55.603 54.840 -0.187 0.000 0.760 182 L CB -0.786 41.138 42.059 -0.225 0.000 0.910 182 L HN 0.403 nan 8.230 nan 0.000 0.437 183 S N -2.463 113.210 115.700 -0.044 0.000 3.663 183 S HA -0.110 4.360 4.470 0.000 0.000 0.779 183 S C -1.957 172.730 174.600 0.144 0.000 1.254 183 S CA -0.224 58.038 58.200 0.104 0.000 1.164 183 S CB -1.700 61.498 63.200 -0.004 0.000 0.532 183 S HN -0.015 nan 8.310 nan 0.000 0.505 184 P HA -0.100 nan 4.420 nan 0.000 0.217 184 P C 1.409 178.854 177.300 0.241 0.000 1.148 184 P CA 1.852 65.085 63.100 0.222 0.000 0.828 184 P CB -0.190 31.631 31.700 0.202 0.000 0.783 185 Y N 0.184 120.442 120.300 -0.069 0.000 2.145 185 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 185 Y C 2.025 177.730 175.900 -0.325 0.000 1.145 185 Y CA 1.456 59.203 58.100 -0.587 0.000 1.148 185 Y CB -0.885 37.169 38.460 -0.677 0.000 0.981 185 Y HN -0.141 nan 8.280 nan 0.000 0.507 186 I N -1.276 119.091 120.570 -0.339 0.000 2.406 186 I HA -0.097 4.073 4.170 0.000 0.000 0.249 186 I C 0.908 176.832 176.117 -0.322 0.000 1.122 186 I CA 1.077 62.131 61.300 -0.410 0.000 1.431 186 I CB -0.173 37.631 38.000 -0.327 0.000 1.087 186 I HN 0.104 nan 8.210 nan 0.000 0.424 187 S N 0.049 115.638 115.700 -0.185 0.000 2.556 187 S HA 0.432 4.902 4.470 0.000 0.000 0.271 187 S C -1.106 173.529 174.600 0.059 0.000 1.135 187 S CA -0.708 57.451 58.200 -0.068 0.000 0.858 187 S CB 1.418 64.537 63.200 -0.136 0.000 1.114 187 S HN 0.214 nan 8.310 nan 0.000 0.468 188 N N 3.235 122.023 118.700 0.146 0.000 2.617 188 N HA 0.280 5.020 4.740 0.000 0.000 0.263 188 N C -2.426 173.191 175.510 0.178 0.000 1.074 188 N CA -1.591 51.531 53.050 0.120 0.000 0.841 188 N CB 1.993 40.508 38.487 0.047 0.000 1.221 188 N HN 0.348 nan 8.380 nan 0.000 0.529 189 P HA -0.113 nan 4.420 nan 0.000 0.218 189 P C 1.265 178.633 177.300 0.113 0.000 1.149 189 P CA 0.829 64.053 63.100 0.207 0.000 0.817 189 P CB 0.433 32.166 31.700 0.056 0.000 0.785 190 L N -0.852 120.385 121.223 0.024 0.000 2.079 190 L HA -0.197 4.144 4.340 0.000 0.000 0.210 190 L C 1.511 178.316 176.870 -0.108 0.000 1.081 190 L CA 1.370 56.196 54.840 -0.023 0.000 0.752 190 L CB -1.058 40.989 42.059 -0.020 0.000 0.896 190 L HN 0.020 nan 8.230 nan 0.000 0.433 191 N N -0.264 118.289 118.700 -0.244 0.000 2.609 191 N HA -0.087 4.654 4.740 0.000 0.000 0.190 191 N C 0.442 175.447 175.510 -0.841 0.000 1.157 191 N CA 0.941 53.670 53.050 -0.536 0.000 0.918 191 N CB -0.073 37.985 38.487 -0.714 0.000 0.978 191 N HN 0.333 nan 8.380 nan 0.000 0.448 192 F N -1.189 118.750 119.950 -0.019 0.000 2.815 192 F HA 0.346 4.873 4.527 0.000 0.000 0.323 192 F C 1.093 176.881 175.800 -0.019 0.000 1.151 192 F CA -0.618 57.370 58.000 -0.020 0.000 1.191 192 F CB 0.503 39.489 39.000 -0.024 0.000 1.069 192 F HN -0.092 nan 8.300 nan 0.000 0.514 193 G N 1.650 110.487 108.800 0.061 0.000 2.401 193 G HA2 0.083 4.043 3.960 0.000 0.000 0.283 193 G HA3 0.083 4.043 3.960 0.000 0.000 0.283 193 G C -0.356 174.570 174.900 0.044 0.000 1.117 193 G CA -0.048 45.080 45.100 0.046 0.000 1.051 193 G HN 0.743 nan 8.290 nan 0.000 0.510 194 A N -0.266 122.571 122.820 0.029 0.000 2.386 194 A HA 0.811 5.131 4.320 0.000 0.000 0.311 194 A C 0.643 178.226 177.584 -0.002 0.000 1.068 194 A CA -0.071 51.969 52.037 0.004 0.000 0.743 194 A CB 1.137 20.136 19.000 -0.001 0.000 1.258 194 A HN 0.134 nan 8.150 nan 0.000 0.429 195 D N 0.547 120.940 120.400 -0.011 0.000 2.327 195 D HA 0.186 4.826 4.640 0.000 0.000 0.205 195 D C 0.131 176.436 176.300 0.009 0.000 0.989 195 D CA 1.319 55.321 54.000 0.004 0.000 0.873 195 D CB 0.445 41.249 40.800 0.007 0.000 0.955 195 D HN 0.545 nan 8.370 nan 0.000 0.515 196 I N 0.747 121.303 120.570 -0.023 0.000 2.752 196 I HA 0.219 4.390 4.170 0.000 0.000 0.295 196 I C -0.930 175.142 176.117 -0.075 0.000 1.219 196 I CA -1.148 60.141 61.300 -0.018 0.000 1.030 196 I CB 2.830 40.822 38.000 -0.014 0.000 1.259 196 I HN -0.386 nan 8.210 nan 0.000 0.423 197 V N 4.033 123.931 119.914 -0.027 0.000 2.495 197 V HA 0.643 4.764 4.120 0.000 0.000 0.298 197 V C -0.265 175.800 176.094 -0.048 0.000 1.031 197 V CA -0.762 61.495 62.300 -0.073 0.000 0.871 197 V CB 1.815 33.651 31.823 0.022 0.000 0.988 197 V HN 0.452 nan 8.190 nan 0.000 0.432 198 V N 3.950 123.746 119.914 -0.197 0.000 2.628 198 V HA 0.629 4.749 4.120 0.000 0.000 0.306 198 V C -0.644 175.281 176.094 -0.282 0.000 1.045 198 V CA -0.409 61.834 62.300 -0.094 0.000 0.905 198 V CB 1.933 33.737 31.823 -0.030 0.000 0.997 198 V HN 0.951 nan 8.190 nan 0.000 0.436 199 H N 1.472 120.573 119.070 0.052 0.000 2.806 199 H HA 0.373 4.929 4.556 0.000 0.000 0.367 199 H C -0.685 174.683 175.328 0.065 0.000 1.136 199 H CA -0.440 55.634 56.048 0.043 0.000 1.178 199 H CB 2.325 32.123 29.762 0.061 0.000 1.718 199 H HN 0.583 nan 8.280 nan 0.000 0.540 200 S N 1.680 117.467 115.700 0.146 0.000 2.415 200 S HA 0.343 4.814 4.470 0.000 0.000 0.313 200 S C 1.117 175.810 174.600 0.156 0.000 1.067 200 S CA -0.175 58.091 58.200 0.110 0.000 1.099 200 S CB 0.265 63.475 63.200 0.017 0.000 0.991 200 S HN 0.731 nan 8.310 nan 0.000 0.491 201 A N 4.366 127.279 122.820 0.155 0.000 2.178 201 A HA 0.018 4.339 4.320 0.000 0.000 0.218 201 A C 1.981 179.634 177.584 0.115 0.000 1.157 201 A CA 1.726 53.843 52.037 0.134 0.000 0.689 201 A CB -0.958 18.101 19.000 0.099 0.000 0.787 201 A HN 0.804 nan 8.150 nan 0.000 0.465 202 T N 0.002 114.619 114.554 0.105 0.000 2.821 202 T HA -0.111 4.239 4.350 0.000 0.000 0.267 202 T C 1.903 176.632 174.700 0.048 0.000 1.046 202 T CA 1.773 63.922 62.100 0.081 0.000 1.139 202 T CB -0.101 68.814 68.868 0.078 0.000 0.871 202 T HN 0.465 nan 8.240 nan 0.000 0.454 203 K N 0.659 121.094 120.400 0.058 0.000 1.965 203 K HA 0.026 4.346 4.320 0.000 0.000 0.214 203 K C 1.786 178.257 176.600 -0.216 0.000 1.042 203 K CA 1.657 57.887 56.287 -0.096 0.000 0.950 203 K CB -0.404 32.096 32.500 0.000 0.000 0.733 203 K HN 0.449 nan 8.250 nan 0.000 0.441 204 Y N -0.935 119.429 120.300 0.107 0.000 2.581 204 Y HA 0.307 4.858 4.550 0.000 0.000 0.271 204 Y C 1.848 177.783 175.900 0.059 0.000 1.100 204 Y CA -0.272 57.874 58.100 0.077 0.000 1.281 204 Y CB -0.060 38.463 38.460 0.104 0.000 1.237 204 Y HN -0.086 nan 8.280 nan 0.000 0.514 205 I N 0.779 121.487 120.570 0.229 0.000 2.076 205 I HA -0.349 3.821 4.170 0.000 0.000 0.237 205 I C 2.533 178.708 176.117 0.096 0.000 1.059 205 I CA 1.968 63.339 61.300 0.117 0.000 1.317 205 I CB -0.358 37.665 38.000 0.039 0.000 1.037 205 I HN 0.332 nan 8.210 nan 0.000 0.398 206 N N 1.115 119.868 118.700 0.089 0.000 2.244 206 N HA -0.148 4.592 4.740 0.000 0.000 0.183 206 N C 1.658 177.261 175.510 0.156 0.000 1.016 206 N CA 1.494 54.596 53.050 0.088 0.000 0.866 206 N CB 0.037 38.570 38.487 0.076 0.000 0.980 206 N HN 0.500 nan 8.380 nan 0.000 0.430 207 G N 0.119 108.975 108.800 0.094 0.000 2.205 207 G HA2 -0.291 3.670 3.960 0.000 0.000 0.269 207 G HA3 -0.291 3.670 3.960 0.000 0.000 0.269 207 G C 0.645 175.442 174.900 -0.171 0.000 0.977 207 G CA 1.000 46.091 45.100 -0.016 0.000 0.652 207 G HN 0.676 nan 8.290 nan 0.000 0.539 208 H N -0.632 118.424 119.070 -0.024 0.000 2.672 208 H HA 0.306 4.862 4.556 0.000 0.000 0.277 208 H C 1.811 177.134 175.328 -0.009 0.000 1.074 208 H CA 0.652 56.687 56.048 -0.021 0.000 1.173 208 H CB 0.607 30.361 29.762 -0.014 0.000 1.558 208 H HN 0.431 nan 8.280 nan 0.000 0.539 209 S N 0.660 116.397 115.700 0.062 0.000 2.868 209 S HA -0.228 4.242 4.470 0.000 0.000 0.270 209 S C 1.026 175.674 174.600 0.080 0.000 1.300 209 S CA 1.606 59.835 58.200 0.048 0.000 1.362 209 S CB -1.062 62.147 63.200 0.015 0.000 1.685 209 S HN 0.733 nan 8.310 nan 0.000 0.682 210 D N 0.714 121.180 120.400 0.111 0.000 2.346 210 D HA 0.385 5.025 4.640 0.000 0.000 0.248 210 D C 0.049 176.427 176.300 0.129 0.000 1.173 210 D CA 0.085 54.155 54.000 0.117 0.000 0.878 210 D CB 0.046 40.922 40.800 0.127 0.000 0.919 210 D HN 0.355 nan 8.370 nan 0.000 0.513 211 V N -0.159 119.823 119.914 0.114 0.000 2.924 211 V HA 0.206 4.326 4.120 0.000 0.000 0.300 211 V C -0.893 175.265 176.094 0.106 0.000 1.227 211 V CA -1.075 61.298 62.300 0.122 0.000 0.954 211 V CB 2.624 34.515 31.823 0.114 0.000 1.055 211 V HN -0.094 nan 8.190 nan 0.000 0.429 212 V N 6.123 126.103 119.914 0.110 0.000 2.328 212 V HA 0.697 4.817 4.120 0.000 0.000 0.278 212 V C -0.339 175.823 176.094 0.113 0.000 1.021 212 V CA -0.285 62.077 62.300 0.104 0.000 0.838 212 V CB 1.293 33.175 31.823 0.098 0.000 0.999 212 V HN 0.683 nan 8.190 nan 0.000 0.447 213 L N 4.421 125.713 121.223 0.115 0.000 2.653 213 L HA 0.941 5.281 4.340 0.000 0.000 0.257 213 L C -0.458 176.497 176.870 0.142 0.000 0.969 213 L CA -0.148 54.768 54.840 0.127 0.000 0.869 213 L CB 2.351 44.474 42.059 0.106 0.000 1.439 213 L HN 0.694 nan 8.230 nan 0.000 0.414 214 G N 1.773 110.683 108.800 0.184 0.000 2.642 214 G HA2 0.765 4.725 3.960 0.000 0.000 0.293 214 G HA3 0.765 4.725 3.960 0.000 0.000 0.293 214 G C -1.486 173.576 174.900 0.271 0.000 1.341 214 G CA -0.188 45.043 45.100 0.218 0.000 0.916 214 G HN 1.089 nan 8.290 nan 0.000 0.474 215 V N -1.552 118.528 119.914 0.276 0.000 3.242 215 V HA 0.864 4.984 4.120 0.000 0.000 0.298 215 V C -0.654 175.617 176.094 0.296 0.000 1.352 215 V CA -1.062 61.401 62.300 0.272 0.000 1.052 215 V CB 1.428 33.332 31.823 0.136 0.000 1.101 215 V HN 1.371 nan 8.190 nan 0.000 0.446 216 L N 0.257 121.653 121.223 0.287 0.000 2.327 216 L HA 1.122 5.462 4.340 0.000 0.000 0.258 216 L C -0.660 176.335 176.870 0.207 0.000 1.024 216 L CA -0.601 54.389 54.840 0.249 0.000 0.825 216 L CB 1.971 44.191 42.059 0.268 0.000 1.386 216 L HN 1.396 nan 8.230 nan 0.000 0.417 217 A N 0.882 123.804 122.820 0.171 0.000 2.515 217 A HA 0.909 5.229 4.320 0.000 0.000 0.298 217 A C -0.614 177.050 177.584 0.133 0.000 1.059 217 A CA -0.048 52.074 52.037 0.142 0.000 0.698 217 A CB 1.879 20.942 19.000 0.104 0.000 1.289 217 A HN 1.035 nan 8.150 nan 0.000 0.404 218 T N -1.664 112.982 114.554 0.154 0.000 2.821 218 T HA 0.480 4.830 4.350 0.000 0.000 0.306 218 T C -0.092 174.729 174.700 0.201 0.000 1.313 218 T CA -0.616 61.574 62.100 0.150 0.000 1.012 218 T CB 1.360 70.324 68.868 0.160 0.000 1.298 218 T HN 0.455 nan 8.240 nan 0.000 0.502 219 N N -0.442 118.351 118.700 0.155 0.000 2.250 219 N HA 0.153 4.893 4.740 0.000 0.000 0.190 219 N C 0.155 175.793 175.510 0.214 0.000 1.116 219 N CA -0.212 52.937 53.050 0.165 0.000 0.881 219 N CB 0.325 38.848 38.487 0.060 0.000 1.006 219 N HN 0.663 nan 8.380 nan 0.000 0.491 220 N N 1.717 120.498 118.700 0.135 0.000 2.482 220 N HA 0.037 4.777 4.740 0.000 0.000 0.242 220 N C 1.020 176.499 175.510 -0.052 0.000 1.100 220 N CA -0.183 52.903 53.050 0.060 0.000 0.946 220 N CB 0.552 39.063 38.487 0.039 0.000 1.227 220 N HN 0.033 nan 8.380 nan 0.000 0.508 221 K N 3.817 124.165 120.400 -0.087 0.000 2.074 221 K HA -0.113 4.207 4.320 0.000 0.000 0.209 221 K C -1.058 175.468 176.600 -0.124 0.000 1.048 221 K CA 1.523 57.630 56.287 -0.299 0.000 0.926 221 K CB -0.228 32.245 32.500 -0.045 0.000 0.713 221 K HN 0.457 nan 8.250 nan 0.000 0.444 222 P HA -0.158 nan 4.420 nan 0.000 0.213 222 P C 1.274 178.555 177.300 -0.031 0.000 1.170 222 P CA 0.842 63.923 63.100 -0.031 0.000 0.893 222 P CB -0.030 31.659 31.700 -0.018 0.000 0.784 223 L N -1.262 119.954 121.223 -0.012 0.000 2.129 223 L HA -0.200 4.140 4.340 0.000 0.000 0.212 223 L C 2.308 179.189 176.870 0.019 0.000 1.087 223 L CA 1.809 56.653 54.840 0.006 0.000 0.757 223 L CB -1.525 40.549 42.059 0.025 0.000 0.896 223 L HN -0.022 nan 8.230 nan 0.000 0.434 224 Y N 0.077 120.292 120.300 -0.142 0.000 2.314 224 Y HA -0.117 4.433 4.550 0.000 0.000 0.293 224 Y C 2.263 178.099 175.900 -0.106 0.000 1.129 224 Y CA 1.792 59.791 58.100 -0.168 0.000 1.201 224 Y CB -0.092 38.079 38.460 -0.482 0.000 0.999 224 Y HN 0.379 nan 8.280 nan 0.000 0.541 225 E N -0.248 119.810 120.200 -0.238 0.000 2.158 225 E HA -0.110 4.240 4.350 0.000 0.000 0.191 225 E C 2.174 178.695 176.600 -0.133 0.000 0.982 225 E CA 0.658 56.911 56.400 -0.245 0.000 0.823 225 E CB 0.028 29.676 29.700 -0.087 0.000 0.766 225 E HN 0.467 nan 8.360 nan 0.000 0.468 226 R N 0.266 120.717 120.500 -0.081 0.000 2.061 226 R HA -0.095 4.245 4.340 0.000 0.000 0.230 226 R C 2.216 178.543 176.300 0.045 0.000 1.140 226 R CA 0.778 56.866 56.100 -0.019 0.000 0.940 226 R CB -0.377 29.905 30.300 -0.030 0.000 0.839 226 R HN 0.050 nan 8.270 nan 0.000 0.429 227 L N 1.665 122.894 121.223 0.011 0.000 2.089 227 L HA -0.264 4.076 4.340 0.000 0.000 0.213 227 L C 2.513 179.429 176.870 0.077 0.000 1.079 227 L CA 1.790 56.671 54.840 0.068 0.000 0.758 227 L CB -0.877 41.238 42.059 0.094 0.000 0.891 227 L HN 0.312 nan 8.230 nan 0.000 0.433 228 Q N -1.751 117.987 119.800 -0.104 0.000 2.167 228 Q HA -0.255 4.086 4.340 0.000 0.000 0.202 228 Q C 2.323 178.329 176.000 0.011 0.000 0.970 228 Q CA 1.500 57.222 55.803 -0.135 0.000 0.855 228 Q CB -0.278 28.209 28.738 -0.417 0.000 0.911 228 Q HN 0.433 nan 8.270 nan 0.000 0.438 229 F N 1.049 120.953 119.950 -0.076 0.000 2.051 229 F HA -0.203 4.324 4.527 0.000 0.000 0.296 229 F C 1.743 177.552 175.800 0.015 0.000 1.122 229 F CA 1.592 59.575 58.000 -0.029 0.000 1.201 229 F CB -0.321 38.658 39.000 -0.035 0.000 0.978 229 F HN 0.056 nan 8.300 nan 0.000 0.472 230 L N 0.191 121.516 121.223 0.169 0.000 2.129 230 L HA -0.277 4.063 4.340 0.000 0.000 0.212 230 L C 2.627 179.532 176.870 0.059 0.000 1.087 230 L CA 1.738 56.628 54.840 0.083 0.000 0.757 230 L CB -0.869 41.267 42.059 0.127 0.000 0.896 230 L HN 0.396 nan 8.230 nan 0.000 0.434 231 Q N 0.520 120.404 119.800 0.139 0.000 2.046 231 Q HA -0.259 4.081 4.340 0.000 0.000 0.200 231 Q C 1.969 178.003 176.000 0.058 0.000 0.975 231 Q CA 2.173 58.110 55.803 0.224 0.000 0.836 231 Q CB -0.023 28.817 28.738 0.170 0.000 0.896 231 Q HN 0.489 nan 8.270 nan 0.000 0.428 232 N N -0.425 118.248 118.700 -0.045 0.000 2.216 232 N HA -0.092 4.648 4.740 0.000 0.000 0.183 232 N C 1.462 176.888 175.510 -0.140 0.000 1.017 232 N CA 1.393 54.394 53.050 -0.082 0.000 0.861 232 N CB -0.080 38.336 38.487 -0.118 0.000 0.986 232 N HN 0.318 nan 8.380 nan 0.000 0.428 233 A N 0.866 123.522 122.820 -0.273 0.000 1.855 233 A HA 0.047 4.367 4.320 0.000 0.000 0.213 233 A C 2.197 179.720 177.584 -0.101 0.000 1.195 233 A CA 1.173 53.049 52.037 -0.269 0.000 0.610 233 A CB -0.856 17.852 19.000 -0.487 0.000 0.837 233 A HN 0.515 nan 8.150 nan 0.000 0.444 234 I N -3.282 117.260 120.570 -0.047 0.000 2.617 234 I HA 0.258 4.428 4.170 0.000 0.000 0.256 234 I C 1.419 177.556 176.117 0.032 0.000 1.167 234 I CA 0.984 62.286 61.300 0.003 0.000 1.469 234 I CB -0.670 37.340 38.000 0.017 0.000 1.098 234 I HN 0.443 nan 8.210 nan 0.000 0.436 235 G N 1.799 110.629 108.800 0.050 0.000 2.221 235 G HA2 -0.256 3.704 3.960 0.000 0.000 0.265 235 G HA3 -0.256 3.704 3.960 0.000 0.000 0.265 235 G C 0.429 175.392 174.900 0.105 0.000 1.041 235 G CA 0.195 45.340 45.100 0.075 0.000 0.807 235 G HN 0.988 nan 8.290 nan 0.000 0.502 236 A N 0.445 123.354 122.820 0.149 0.000 3.037 236 A HA 0.626 4.946 4.320 0.000 0.000 0.272 236 A C 0.882 178.625 177.584 0.265 0.000 1.723 236 A CA 0.265 52.405 52.037 0.171 0.000 1.413 236 A CB -0.610 18.472 19.000 0.136 0.000 1.112 236 A HN 1.445 nan 8.150 nan 0.000 0.606 237 I N -1.400 119.268 120.570 0.165 0.000 2.648 237 I HA 0.724 4.894 4.170 0.000 0.000 0.304 237 I C -2.568 173.606 176.117 0.095 0.000 1.009 237 I CA -2.886 58.485 61.300 0.119 0.000 1.114 237 I CB 2.337 40.370 38.000 0.055 0.000 1.293 237 I HN 0.140 nan 8.210 nan 0.000 0.449 238 P HA 0.101 nan 4.420 nan 0.000 0.276 238 P C -0.520 176.822 177.300 0.070 0.000 1.244 238 P CA -0.277 62.871 63.100 0.080 0.000 0.801 238 P CB 1.427 33.169 31.700 0.071 0.000 1.006 239 S N 1.474 117.231 115.700 0.095 0.000 2.523 239 S HA 0.244 4.714 4.470 0.000 0.000 0.275 239 S C -1.515 173.161 174.600 0.126 0.000 1.281 239 S CA -1.497 56.764 58.200 0.101 0.000 1.050 239 S CB -0.018 63.261 63.200 0.131 0.000 0.937 239 S HN 0.193 nan 8.310 nan 0.000 0.492 240 P HA -0.141 nan 4.420 nan 0.000 0.217 240 P C 0.934 178.338 177.300 0.173 0.000 1.148 240 P CA 1.104 64.264 63.100 0.100 0.000 0.834 240 P CB -0.011 31.717 31.700 0.047 0.000 0.783 241 F N 0.706 120.687 119.950 0.051 0.000 2.098 241 F HA -0.144 4.383 4.527 0.000 0.000 0.294 241 F C 1.693 177.599 175.800 0.176 0.000 1.107 241 F CA 1.572 59.624 58.000 0.087 0.000 1.234 241 F CB -0.541 38.469 39.000 0.017 0.000 1.002 241 F HN -0.209 nan 8.300 nan 0.000 0.472 242 D N 0.605 121.216 120.400 0.352 0.000 2.178 242 D HA -0.142 4.499 4.640 0.000 0.000 0.201 242 D C 2.274 178.635 176.300 0.102 0.000 0.980 242 D CA 1.289 55.419 54.000 0.216 0.000 0.842 242 D CB -0.573 40.355 40.800 0.214 0.000 0.948 242 D HN 0.402 nan 8.370 nan 0.000 0.472 243 A N 0.055 122.943 122.820 0.114 0.000 1.873 243 A HA -0.131 4.189 4.320 0.000 0.000 0.215 243 A C 2.174 179.810 177.584 0.088 0.000 1.186 243 A CA 1.285 53.370 52.037 0.081 0.000 0.616 243 A CB -1.290 17.758 19.000 0.080 0.000 0.823 243 A HN 0.429 nan 8.150 nan 0.000 0.442 244 W N 0.195 121.446 121.300 -0.082 0.000 2.363 244 W HA -0.144 4.516 4.660 0.000 0.000 0.296 244 W C 1.626 178.040 176.519 -0.175 0.000 1.212 244 W CA 1.716 58.991 57.345 -0.117 0.000 1.260 244 W CB -0.192 29.155 29.460 -0.188 0.000 1.131 244 W HN 0.271 nan 8.180 nan 0.000 0.530 245 L N 0.642 121.816 121.223 -0.082 0.000 2.056 245 L HA -0.137 4.203 4.340 0.000 0.000 0.207 245 L C 2.465 179.165 176.870 -0.284 0.000 1.078 245 L CA 2.637 57.288 54.840 -0.315 0.000 0.749 245 L CB -1.185 40.757 42.059 -0.196 0.000 0.901 245 L HN -0.065 nan 8.230 nan 0.000 0.433 246 T N -2.018 112.461 114.554 -0.125 0.000 2.788 246 T HA -0.220 4.131 4.350 0.000 0.000 0.268 246 T C 1.846 176.499 174.700 -0.079 0.000 1.044 246 T CA 1.468 63.528 62.100 -0.066 0.000 1.139 246 T CB -0.457 68.402 68.868 -0.014 0.000 0.867 246 T HN 0.387 nan 8.240 nan 0.000 0.454 247 H N 1.609 120.532 119.070 -0.244 0.000 2.389 247 H HA 0.092 4.648 4.556 0.000 0.000 0.299 247 H C 2.467 177.583 175.328 -0.354 0.000 1.081 247 H CA 1.451 57.343 56.048 -0.260 0.000 1.345 247 H CB -0.233 29.366 29.762 -0.272 0.000 1.393 247 H HN 0.277 nan 8.280 nan 0.000 0.520 248 R N -0.143 120.080 120.500 -0.461 0.000 2.081 248 R HA -0.091 4.249 4.340 0.000 0.000 0.235 248 R C 2.429 178.553 176.300 -0.294 0.000 1.131 248 R CA 1.413 57.179 56.100 -0.557 0.000 0.960 248 R CB -0.546 29.216 30.300 -0.896 0.000 0.856 248 R HN 0.386 nan 8.270 nan 0.000 0.436 249 G N 1.389 110.064 108.800 -0.208 0.000 2.408 249 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 249 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 249 G C 1.459 176.365 174.900 0.010 0.000 1.150 249 G CA 0.575 45.641 45.100 -0.057 0.000 0.776 249 G HN 0.387 nan 8.290 nan 0.000 0.542 250 L N 0.164 121.392 121.223 0.008 0.000 2.187 250 L HA 0.006 4.346 4.340 0.000 0.000 0.213 250 L C 2.509 179.420 176.870 0.068 0.000 1.100 250 L CA 1.443 56.312 54.840 0.049 0.000 0.765 250 L CB -0.196 41.883 42.059 0.033 0.000 0.904 250 L HN 0.122 nan 8.230 nan 0.000 0.437 251 K N -0.617 119.796 120.400 0.022 0.000 2.442 251 K HA -0.057 4.263 4.320 0.000 0.000 0.198 251 K C 1.068 177.674 176.600 0.010 0.000 1.042 251 K CA 1.460 57.759 56.287 0.021 0.000 0.958 251 K CB -0.129 32.333 32.500 -0.063 0.000 0.766 251 K HN 0.558 nan 8.250 nan 0.000 0.474 252 T N -1.790 112.733 114.554 -0.051 0.000 3.145 252 T HA 0.115 4.465 4.350 0.000 0.000 0.281 252 T C 1.243 175.805 174.700 -0.229 0.000 1.003 252 T CA -0.431 61.552 62.100 -0.196 0.000 0.901 252 T CB 0.152 68.957 68.868 -0.106 0.000 1.112 252 T HN -0.043 nan 8.240 nan 0.000 0.535 253 L N 2.978 124.162 121.223 -0.065 0.000 2.042 253 L HA -0.109 4.232 4.340 0.000 0.000 0.210 253 L C 2.366 179.143 176.870 -0.155 0.000 1.076 253 L CA 2.254 57.093 54.840 -0.002 0.000 0.749 253 L CB -0.813 41.345 42.059 0.165 0.000 0.893 253 L HN 0.632 nan 8.230 nan 0.000 0.432 254 H N -2.521 116.427 119.070 -0.204 0.000 2.389 254 H HA -0.075 4.481 4.556 0.000 0.000 0.299 254 H C 2.064 177.038 175.328 -0.591 0.000 1.081 254 H CA 1.512 57.105 56.048 -0.760 0.000 1.345 254 H CB -0.730 28.718 29.762 -0.524 0.000 1.393 254 H HN 0.352 nan 8.280 nan 0.000 0.520 255 L N 0.594 121.353 121.223 -0.773 0.000 1.961 255 L HA -0.108 4.232 4.340 0.000 0.000 0.210 255 L C 2.848 179.559 176.870 -0.265 0.000 1.072 255 L CA 1.559 56.134 54.840 -0.442 0.000 0.749 255 L CB -0.453 41.346 42.059 -0.433 0.000 0.889 255 L HN 0.287 nan 8.230 nan 0.000 0.432 256 R N -0.499 119.870 120.500 -0.218 0.000 2.133 256 R HA -0.170 4.170 4.340 0.000 0.000 0.247 256 R C 2.090 178.359 176.300 -0.051 0.000 1.151 256 R CA 1.374 57.409 56.100 -0.108 0.000 0.971 256 R CB -0.601 29.657 30.300 -0.069 0.000 0.866 256 R HN 0.255 nan 8.270 nan 0.000 0.447 257 V N 0.492 120.358 119.914 -0.079 0.000 2.649 257 V HA -0.139 3.981 4.120 0.000 0.000 0.248 257 V C 2.310 178.416 176.094 0.019 0.000 1.054 257 V CA 1.302 63.601 62.300 -0.003 0.000 1.073 257 V CB -0.348 31.482 31.823 0.013 0.000 0.699 257 V HN 0.167 nan 8.190 nan 0.000 0.463 258 R N 0.567 121.023 120.500 -0.074 0.000 2.070 258 R HA -0.197 4.143 4.340 0.000 0.000 0.232 258 R C 2.329 178.647 176.300 0.029 0.000 1.138 258 R CA 2.191 58.298 56.100 0.012 0.000 0.936 258 R CB -0.767 29.480 30.300 -0.088 0.000 0.839 258 R HN 0.472 nan 8.270 nan 0.000 0.429 259 Q N 0.041 119.833 119.800 -0.013 0.000 1.985 259 Q HA -0.115 4.225 4.340 0.000 0.000 0.207 259 Q C 1.931 177.948 176.000 0.029 0.000 0.996 259 Q CA 2.742 58.546 55.803 0.001 0.000 0.851 259 Q CB -0.896 27.827 28.738 -0.025 0.000 0.921 259 Q HN 0.420 nan 8.270 nan 0.000 0.418 260 A N -0.128 122.714 122.820 0.036 0.000 2.093 260 A HA -0.164 4.156 4.320 0.000 0.000 0.222 260 A C 2.145 179.793 177.584 0.106 0.000 1.162 260 A CA 2.229 54.308 52.037 0.069 0.000 0.655 260 A CB -1.015 18.050 19.000 0.108 0.000 0.805 260 A HN 0.556 nan 8.150 nan 0.000 0.461 261 A N -0.618 122.273 122.820 0.118 0.000 1.911 261 A HA 0.225 4.545 4.320 0.000 0.000 0.212 261 A C 2.061 179.741 177.584 0.160 0.000 1.189 261 A CA 0.902 53.046 52.037 0.179 0.000 0.639 261 A CB -0.419 18.684 19.000 0.172 0.000 0.839 261 A HN 0.418 nan 8.150 nan 0.000 0.449 262 L N -0.130 121.159 121.223 0.110 0.000 2.042 262 L HA -0.176 4.164 4.340 0.000 0.000 0.210 262 L C 2.759 179.665 176.870 0.061 0.000 1.076 262 L CA 1.635 56.529 54.840 0.090 0.000 0.749 262 L CB -0.626 41.472 42.059 0.064 0.000 0.893 262 L HN 0.318 nan 8.230 nan 0.000 0.432 263 S N -0.134 115.592 115.700 0.043 0.000 2.368 263 S HA -0.092 4.378 4.470 0.000 0.000 0.224 263 S C 2.213 176.805 174.600 -0.013 0.000 1.029 263 S CA 1.073 59.285 58.200 0.020 0.000 0.988 263 S CB -0.185 63.028 63.200 0.021 0.000 0.838 263 S HN 0.484 nan 8.310 nan 0.000 0.462 264 A N 2.756 125.558 122.820 -0.030 0.000 1.858 264 A HA -0.183 4.137 4.320 0.000 0.000 0.216 264 A C 2.026 179.310 177.584 -0.500 0.000 1.190 264 A CA 1.715 53.625 52.037 -0.211 0.000 0.617 264 A CB -0.940 17.984 19.000 -0.127 0.000 0.827 264 A HN 0.556 nan 8.150 nan 0.000 0.443 265 N N 0.028 118.557 118.700 -0.285 0.000 2.069 265 N HA -0.179 4.561 4.740 0.000 0.000 0.191 265 N C 1.606 177.083 175.510 -0.055 0.000 1.031 265 N CA 1.754 54.741 53.050 -0.104 0.000 0.852 265 N CB -0.264 38.378 38.487 0.258 0.000 1.018 265 N HN 0.511 nan 8.380 nan 0.000 0.423 266 K N 0.181 120.574 120.400 -0.011 0.000 2.360 266 K HA 0.008 4.328 4.320 0.000 0.000 0.201 266 K C 1.975 178.584 176.600 0.015 0.000 1.046 266 K CA 0.488 56.785 56.287 0.017 0.000 0.945 266 K CB 0.169 32.683 32.500 0.023 0.000 0.750 266 K HN 0.335 nan 8.250 nan 0.000 0.464 267 I N 0.015 120.562 120.570 -0.039 0.000 2.585 267 I HA -0.126 4.045 4.170 0.000 0.000 0.254 267 I C 2.302 178.413 176.117 -0.011 0.000 1.129 267 I CA 0.396 61.691 61.300 -0.008 0.000 1.455 267 I CB -0.119 37.865 38.000 -0.027 0.000 1.111 267 I HN 0.067 nan 8.210 nan 0.000 0.433 268 A N 0.764 123.498 122.820 -0.144 0.000 1.933 268 A HA -0.205 4.115 4.320 0.000 0.000 0.218 268 A C 2.110 179.688 177.584 -0.011 0.000 1.175 268 A CA 1.525 53.495 52.037 -0.111 0.000 0.628 268 A CB -0.514 18.363 19.000 -0.205 0.000 0.814 268 A HN 0.435 nan 8.150 nan 0.000 0.444 269 E N -1.409 118.804 120.200 0.021 0.000 2.150 269 E HA -0.154 4.196 4.350 0.000 0.000 0.193 269 E C 1.717 178.330 176.600 0.021 0.000 0.985 269 E CA 1.150 57.570 56.400 0.034 0.000 0.814 269 E CB -0.257 29.475 29.700 0.053 0.000 0.752 269 E HN 0.757 nan 8.360 nan 0.000 0.466 270 F N 1.612 121.523 119.950 -0.066 0.000 2.060 270 F HA -0.091 4.436 4.527 0.000 0.000 0.295 270 F C 1.911 177.652 175.800 -0.098 0.000 1.120 270 F CA 1.175 59.132 58.000 -0.073 0.000 1.205 270 F CB -0.246 38.706 39.000 -0.080 0.000 0.986 270 F HN -0.150 nan 8.300 nan 0.000 0.470 271 L N 0.357 121.422 121.223 -0.263 0.000 2.450 271 L HA -0.072 4.269 4.340 0.000 0.000 0.224 271 L C 2.022 178.718 176.870 -0.291 0.000 1.149 271 L CA 0.744 55.342 54.840 -0.404 0.000 0.816 271 L CB -0.952 40.902 42.059 -0.342 0.000 0.932 271 L HN 0.330 nan 8.230 nan 0.000 0.449 272 A N -0.860 121.840 122.820 -0.199 0.000 2.415 272 A HA 0.561 4.881 4.320 0.000 0.000 0.248 272 A C 1.617 179.123 177.584 -0.130 0.000 1.299 272 A CA 0.700 52.668 52.037 -0.114 0.000 0.899 272 A CB -0.102 18.877 19.000 -0.036 0.000 0.997 272 A HN 0.293 nan 8.150 nan 0.000 0.506 273 A N -1.162 121.528 122.820 -0.217 0.000 2.530 273 A HA 0.222 4.542 4.320 0.000 0.000 0.214 273 A C 0.493 177.942 177.584 -0.224 0.000 1.352 273 A CA 0.232 52.161 52.037 -0.180 0.000 1.035 273 A CB 0.231 19.140 19.000 -0.151 0.000 1.296 273 A HN 0.246 nan 8.150 nan 0.000 0.563 274 D N 1.543 121.739 120.400 -0.339 0.000 2.558 274 D HA 0.325 4.965 4.640 0.000 0.000 0.221 274 D C 1.321 177.515 176.300 -0.177 0.000 1.143 274 D CA 0.650 54.467 54.000 -0.305 0.000 1.010 274 D CB 0.700 41.220 40.800 -0.466 0.000 1.068 274 D HN 0.301 nan 8.370 nan 0.000 0.511 275 K N 2.725 123.052 120.400 -0.120 0.000 2.280 275 K HA -0.153 4.167 4.320 0.000 0.000 0.202 275 K C 1.593 178.158 176.600 -0.059 0.000 1.047 275 K CA 0.853 57.094 56.287 -0.076 0.000 0.942 275 K CB -0.204 32.261 32.500 -0.058 0.000 0.739 275 K HN 0.319 nan 8.250 nan 0.000 0.457 276 E N 1.099 121.261 120.200 -0.063 0.000 1.997 276 E HA -0.085 4.265 4.350 0.000 0.000 0.196 276 E C 1.696 178.277 176.600 -0.033 0.000 0.990 276 E CA 1.360 57.735 56.400 -0.041 0.000 0.845 276 E CB -0.357 29.322 29.700 -0.035 0.000 0.795 276 E HN 0.717 nan 8.360 nan 0.000 0.479 277 N N 0.339 119.019 118.700 -0.034 0.000 2.463 277 N HA -0.011 4.729 4.740 0.000 0.000 0.181 277 N C -0.109 175.397 175.510 -0.005 0.000 1.078 277 N CA 0.006 53.050 53.050 -0.010 0.000 0.902 277 N CB 0.916 39.412 38.487 0.014 0.000 0.970 277 N HN -0.084 nan 8.380 nan 0.000 0.451 278 V N 1.953 121.843 119.914 -0.040 0.000 2.364 278 V HA 0.080 4.200 4.120 0.000 0.000 0.272 278 V C 1.373 177.469 176.094 0.003 0.000 1.036 278 V CA -0.209 62.080 62.300 -0.018 0.000 0.880 278 V CB 1.584 33.344 31.823 -0.106 0.000 0.991 278 V HN -0.117 nan 8.190 nan 0.000 0.460 279 V N 4.101 124.039 119.914 0.040 0.000 2.239 279 V HA 0.111 4.232 4.120 0.000 0.000 0.236 279 V C 1.067 177.187 176.094 0.044 0.000 1.040 279 V CA 1.916 64.232 62.300 0.027 0.000 0.996 279 V CB -0.214 31.620 31.823 0.018 0.000 0.640 279 V HN 0.915 nan 8.190 nan 0.000 0.456 280 A N -0.962 121.908 122.820 0.084 0.000 2.430 280 A HA 0.756 5.076 4.320 0.000 0.000 0.300 280 A C -1.346 176.324 177.584 0.143 0.000 1.124 280 A CA -0.407 51.686 52.037 0.094 0.000 0.766 280 A CB 2.113 21.176 19.000 0.105 0.000 1.328 280 A HN 0.132 nan 8.150 nan 0.000 0.424 281 V N 1.863 121.852 119.914 0.127 0.000 2.686 281 V HA 0.408 4.528 4.120 0.000 0.000 0.306 281 V C -1.223 174.980 176.094 0.182 0.000 1.065 281 V CA -0.955 61.447 62.300 0.170 0.000 0.894 281 V CB 2.134 34.020 31.823 0.104 0.000 1.004 281 V HN 0.843 nan 8.190 nan 0.000 0.424 282 N N 4.049 122.887 118.700 0.231 0.000 2.564 282 N HA 0.412 5.152 4.740 0.000 0.000 0.248 282 N C -1.574 174.157 175.510 0.370 0.000 0.986 282 N CA -0.316 52.890 53.050 0.259 0.000 0.921 282 N CB 1.865 40.475 38.487 0.204 0.000 1.136 282 N HN 0.737 nan 8.380 nan 0.000 0.509 283 Y N 2.849 123.288 120.300 0.232 0.000 2.317 283 Y HA 0.357 4.907 4.550 0.000 0.000 0.325 283 Y C -2.140 173.841 175.900 0.134 0.000 1.066 283 Y CA -2.050 56.151 58.100 0.168 0.000 1.203 283 Y CB 1.937 40.477 38.460 0.134 0.000 1.127 283 Y HN 0.270 nan 8.280 nan 0.000 0.451 284 P HA -0.135 nan 4.420 nan 0.000 0.221 284 P C 1.309 178.316 177.300 -0.488 0.000 1.141 284 P CA 2.162 64.771 63.100 -0.817 0.000 0.794 284 P CB 0.293 31.596 31.700 -0.662 0.000 0.764 285 G N -1.492 106.934 108.800 -0.624 0.000 2.572 285 G HA2 -0.019 3.941 3.960 0.000 0.000 0.216 285 G HA3 -0.019 3.941 3.960 0.000 0.000 0.216 285 G C 0.416 175.451 174.900 0.225 0.000 1.133 285 G CA -0.091 44.914 45.100 -0.158 0.000 0.791 285 G HN 0.223 nan 8.290 nan 0.000 0.538 286 L N 0.599 121.949 121.223 0.211 0.000 2.380 286 L HA 0.200 4.540 4.340 0.000 0.000 0.273 286 L C 1.376 178.177 176.870 -0.116 0.000 1.138 286 L CA -0.435 54.482 54.840 0.128 0.000 0.832 286 L CB 1.248 43.405 42.059 0.164 0.000 1.124 286 L HN 0.052 nan 8.230 nan 0.000 0.454 287 K N 0.538 120.654 120.400 -0.473 0.000 2.442 287 K HA -0.103 4.217 4.320 0.000 0.000 0.198 287 K C 1.427 177.734 176.600 -0.488 0.000 1.044 287 K CA 1.407 57.046 56.287 -1.080 0.000 0.948 287 K CB -0.133 31.956 32.500 -0.684 0.000 0.762 287 K HN 0.794 nan 8.250 nan 0.000 0.472 288 T N -2.587 111.858 114.554 -0.183 0.000 3.188 288 T HA -0.007 4.343 4.350 0.000 0.000 0.250 288 T C 0.187 174.902 174.700 0.024 0.000 1.077 288 T CA -0.379 61.682 62.100 -0.064 0.000 0.967 288 T CB -0.390 68.457 68.868 -0.036 0.000 1.006 288 T HN 0.146 nan 8.240 nan 0.000 0.552 289 H N 1.995 121.072 119.070 0.013 0.000 2.683 289 H HA 0.267 4.824 4.556 0.000 0.000 0.339 289 H C -1.517 173.850 175.328 0.065 0.000 1.081 289 H CA -1.390 54.701 56.048 0.070 0.000 1.432 289 H CB 1.048 30.884 29.762 0.124 0.000 1.462 289 H HN -0.106 nan 8.280 nan 0.000 0.557 290 P HA -0.237 nan 4.420 nan 0.000 0.217 290 P C -0.069 177.247 177.300 0.027 0.000 1.162 290 P CA 1.731 64.735 63.100 -0.160 0.000 0.901 290 P CB 0.251 31.780 31.700 -0.285 0.000 0.793 291 N N -2.348 116.469 118.700 0.195 0.000 2.453 291 N HA 0.034 4.774 4.740 0.000 0.000 0.270 291 N C 0.756 176.348 175.510 0.136 0.000 1.195 291 N CA -0.222 52.922 53.050 0.157 0.000 0.902 291 N CB -0.294 38.254 38.487 0.103 0.000 1.186 291 N HN 0.200 nan 8.380 nan 0.000 0.510 292 Y N 2.941 123.289 120.300 0.081 0.000 2.298 292 Y HA -0.281 4.269 4.550 0.000 0.000 0.287 292 Y C 2.102 177.951 175.900 -0.084 0.000 1.164 292 Y CA 1.809 59.892 58.100 -0.029 0.000 1.229 292 Y CB 0.099 38.561 38.460 0.003 0.000 0.977 292 Y HN 0.230 nan 8.280 nan 0.000 0.538 293 D N -1.128 119.276 120.400 0.007 0.000 2.123 293 D HA -0.177 4.463 4.640 0.000 0.000 0.196 293 D C 1.998 178.191 176.300 -0.178 0.000 0.992 293 D CA 1.853 55.818 54.000 -0.058 0.000 0.833 293 D CB -0.907 39.890 40.800 -0.004 0.000 0.954 293 D HN 0.336 nan 8.370 nan 0.000 0.455 294 V N 0.844 120.642 119.914 -0.193 0.000 2.548 294 V HA -0.156 3.964 4.120 0.000 0.000 0.249 294 V C 2.924 178.773 176.094 -0.409 0.000 1.055 294 V CA 0.828 62.977 62.300 -0.252 0.000 1.065 294 V CB -0.093 31.615 31.823 -0.192 0.000 0.681 294 V HN 0.099 nan 8.190 nan 0.000 0.462 295 V N 0.019 119.584 119.914 -0.581 0.000 2.343 295 V HA -0.259 3.861 4.120 0.000 0.000 0.247 295 V C 2.315 178.009 176.094 -0.667 0.000 1.051 295 V CA 1.916 63.653 62.300 -0.939 0.000 1.036 295 V CB -0.562 30.616 31.823 -1.075 0.000 0.654 295 V HN 0.448 nan 8.190 nan 0.000 0.451 296 L N 0.305 121.168 121.223 -0.601 0.000 2.131 296 L HA -0.182 4.158 4.340 0.000 0.000 0.210 296 L C 2.425 179.181 176.870 -0.190 0.000 1.092 296 L CA 1.804 56.428 54.840 -0.360 0.000 0.759 296 L CB -0.479 41.415 42.059 -0.275 0.000 0.903 296 L HN 0.498 nan 8.230 nan 0.000 0.435 297 K N -1.228 119.053 120.400 -0.199 0.000 2.367 297 K HA 0.038 4.358 4.320 0.000 0.000 0.194 297 K C 1.336 177.819 176.600 -0.195 0.000 1.027 297 K CA 0.261 56.476 56.287 -0.119 0.000 1.075 297 K CB 0.284 32.715 32.500 -0.115 0.000 0.845 297 K HN 0.253 nan 8.250 nan 0.000 0.529 298 Q N 0.061 119.692 119.800 -0.282 0.000 2.113 298 Q HA 0.184 4.524 4.340 0.000 0.000 0.225 298 Q C -0.706 175.322 176.000 0.047 0.000 0.786 298 Q CA -0.123 55.469 55.803 -0.352 0.000 0.989 298 Q CB 1.001 29.370 28.738 -0.615 0.000 1.174 298 Q HN 0.383 nan 8.270 nan 0.000 0.470 299 H N 0.930 119.878 119.070 -0.203 0.000 2.587 299 H HA 0.272 4.828 4.556 0.000 0.000 0.325 299 H C -0.450 174.785 175.328 -0.156 0.000 1.012 299 H CA -0.751 55.188 56.048 -0.183 0.000 1.213 299 H CB 1.392 31.016 29.762 -0.230 0.000 1.431 299 H HN 0.005 nan 8.280 nan 0.000 0.492 300 R N 3.184 123.620 120.500 -0.107 0.000 2.523 300 R HA -0.154 4.186 4.340 0.000 0.000 0.281 300 R C -0.314 175.920 176.300 -0.110 0.000 0.969 300 R CA 0.454 56.459 56.100 -0.158 0.000 1.093 300 R CB 0.066 30.139 30.300 -0.378 0.000 0.917 300 R HN 0.786 nan 8.270 nan 0.000 0.408 301 D N 2.781 123.145 120.400 -0.060 0.000 3.044 301 D HA -0.310 4.330 4.640 0.000 0.000 0.223 301 D C 0.503 176.805 176.300 0.002 0.000 1.191 301 D CA 1.499 55.490 54.000 -0.016 0.000 0.881 301 D CB -0.960 39.840 40.800 0.001 0.000 1.115 301 D HN 0.859 nan 8.370 nan 0.000 0.408 302 A N -1.612 121.197 122.820 -0.018 0.000 2.945 302 A HA -0.272 4.048 4.320 0.000 0.000 0.251 302 A C 0.673 178.268 177.584 0.019 0.000 1.355 302 A CA 0.984 52.998 52.037 -0.038 0.000 0.905 302 A CB -2.026 16.957 19.000 -0.028 0.000 1.104 302 A HN 0.467 nan 8.150 nan 0.000 0.733 303 L N -1.223 120.024 121.223 0.040 0.000 2.483 303 L HA 0.331 4.671 4.340 0.000 0.000 0.276 303 L C 1.771 178.680 176.870 0.065 0.000 1.213 303 L CA 0.571 55.451 54.840 0.067 0.000 0.843 303 L CB 0.539 42.623 42.059 0.043 0.000 1.107 303 L HN 0.496 nan 8.230 nan 0.000 0.487 304 G N 0.813 109.603 108.800 -0.016 0.000 2.744 304 G HA2 0.439 4.399 3.960 0.000 0.000 0.211 304 G HA3 0.439 4.399 3.960 0.000 0.000 0.211 304 G C 0.627 175.430 174.900 -0.162 0.000 1.146 304 G CA 0.579 45.460 45.100 -0.365 0.000 0.787 304 G HN 1.038 nan 8.290 nan 0.000 0.534 305 G N -1.681 107.166 108.800 0.077 0.000 2.483 305 G HA2 0.350 4.310 3.960 0.000 0.000 0.521 305 G HA3 0.350 4.310 3.960 0.000 0.000 0.521 305 G C 0.513 175.591 174.900 0.296 0.000 1.278 305 G CA -0.159 45.003 45.100 0.103 0.000 0.965 305 G HN 0.988 nan 8.290 nan 0.000 0.504 306 G N -0.764 108.176 108.800 0.233 0.000 3.393 306 G HA2 0.480 4.440 3.960 0.000 0.000 0.255 306 G HA3 0.480 4.440 3.960 0.000 0.000 0.255 306 G C 0.513 175.568 174.900 0.258 0.000 1.097 306 G CA 0.156 45.414 45.100 0.262 0.000 0.780 306 G HN 0.481 nan 8.290 nan 0.000 0.540 307 M N 1.639 121.401 119.600 0.269 0.000 2.066 307 M HA 0.494 4.974 4.480 0.000 0.000 0.340 307 M C -0.665 175.812 176.300 0.295 0.000 1.053 307 M CA -0.501 54.915 55.300 0.194 0.000 0.983 307 M CB 1.277 33.886 32.600 0.015 0.000 1.520 307 M HN -0.101 nan 8.290 nan 0.000 0.428 308 I N 1.131 121.853 120.570 0.254 0.000 2.607 308 I HA 0.499 4.669 4.170 0.000 0.000 0.305 308 I C 0.276 176.545 176.117 0.253 0.000 0.995 308 I CA -0.534 60.931 61.300 0.274 0.000 1.148 308 I CB 2.180 40.275 38.000 0.159 0.000 1.323 308 I HN 0.618 nan 8.210 nan 0.000 0.461 309 S N 5.451 121.311 115.700 0.267 0.000 2.575 309 S HA 0.772 5.243 4.470 0.000 0.000 0.278 309 S C -1.086 173.660 174.600 0.244 0.000 1.139 309 S CA -0.508 57.803 58.200 0.184 0.000 0.954 309 S CB 0.890 64.167 63.200 0.129 0.000 1.054 309 S HN 0.475 nan 8.310 nan 0.000 0.483 310 F N 2.410 122.356 119.950 -0.007 0.000 2.668 310 F HA 0.768 5.295 4.527 0.000 0.000 0.309 310 F C -1.094 174.672 175.800 -0.056 0.000 1.117 310 F CA -1.183 56.800 58.000 -0.028 0.000 0.951 310 F CB 1.187 40.145 39.000 -0.071 0.000 1.323 310 F HN 0.610 nan 8.300 nan 0.000 0.451 311 R N 3.747 124.245 120.500 -0.003 0.000 2.393 311 R HA 0.732 5.072 4.340 0.000 0.000 0.315 311 R C -0.696 175.635 176.300 0.051 0.000 0.952 311 R CA -0.729 55.314 56.100 -0.096 0.000 0.842 311 R CB 1.552 31.848 30.300 -0.007 0.000 1.163 311 R HN 0.890 nan 8.270 nan 0.000 0.450 312 I N -0.176 120.391 120.570 -0.006 0.000 3.211 312 I HA 0.291 4.461 4.170 0.000 0.000 0.297 312 I C 1.046 177.167 176.117 0.007 0.000 1.095 312 I CA -0.831 60.513 61.300 0.073 0.000 1.239 312 I CB 0.402 38.441 38.000 0.064 0.000 1.455 312 I HN 0.719 nan 8.210 nan 0.000 0.630 313 K N 2.446 122.854 120.400 0.014 0.000 3.277 313 K HA 0.502 4.822 4.320 0.000 0.000 0.291 313 K C 0.203 176.791 176.600 -0.019 0.000 0.994 313 K CA 0.492 56.774 56.287 -0.008 0.000 1.147 313 K CB -1.279 31.218 32.500 -0.004 0.000 1.185 313 K HN 1.000 nan 8.250 nan 0.000 0.422 314 G N -1.567 107.211 108.800 -0.036 0.000 2.694 314 G HA2 0.665 4.625 3.960 0.000 0.000 0.246 314 G HA3 0.665 4.625 3.960 0.000 0.000 0.246 314 G C -0.111 174.747 174.900 -0.069 0.000 1.205 314 G CA 0.196 45.272 45.100 -0.041 0.000 0.891 314 G HN 0.918 nan 8.290 nan 0.000 0.515 315 G N -2.396 106.368 108.800 -0.060 0.000 2.866 315 G HA2 0.645 4.605 3.960 0.000 0.000 0.289 315 G HA3 0.645 4.605 3.960 0.000 0.000 0.289 315 G C 1.183 176.048 174.900 -0.058 0.000 1.396 315 G CA 0.884 45.938 45.100 -0.077 0.000 0.848 315 G HN 1.726 nan 8.290 nan 0.000 0.515 316 A N -0.541 122.242 122.820 -0.061 0.000 2.040 316 A HA -0.287 4.033 4.320 0.000 0.000 0.232 316 A C 2.053 179.624 177.584 -0.022 0.000 1.545 316 A CA 2.939 54.951 52.037 -0.042 0.000 0.720 316 A CB -0.599 18.381 19.000 -0.034 0.000 0.833 316 A HN 0.604 nan 8.150 nan 0.000 0.533 317 E N -0.868 119.322 120.200 -0.016 0.000 2.014 317 E HA 0.040 4.391 4.350 0.000 0.000 0.190 317 E C 2.480 179.091 176.600 0.018 0.000 0.980 317 E CA 1.181 57.582 56.400 0.002 0.000 0.807 317 E CB -1.231 28.470 29.700 0.001 0.000 0.770 317 E HN 0.683 nan 8.360 nan 0.000 0.451 318 A N 1.663 124.492 122.820 0.016 0.000 2.042 318 A HA -0.192 4.128 4.320 0.000 0.000 0.222 318 A C 2.324 179.945 177.584 0.063 0.000 1.167 318 A CA 2.482 54.545 52.037 0.043 0.000 0.649 318 A CB -0.579 18.437 19.000 0.026 0.000 0.809 318 A HN 0.280 nan 8.150 nan 0.000 0.457 319 A N -1.558 121.266 122.820 0.008 0.000 1.861 319 A HA 0.055 4.375 4.320 0.000 0.000 0.212 319 A C 2.397 180.019 177.584 0.064 0.000 1.199 319 A CA 1.611 53.640 52.037 -0.013 0.000 0.613 319 A CB -1.001 17.944 19.000 -0.091 0.000 0.846 319 A HN 0.505 nan 8.150 nan 0.000 0.446 320 S N -0.700 115.022 115.700 0.037 0.000 2.465 320 S HA -0.157 4.313 4.470 0.000 0.000 0.241 320 S C 1.948 176.589 174.600 0.069 0.000 1.000 320 S CA 1.930 60.157 58.200 0.046 0.000 0.964 320 S CB -0.340 62.874 63.200 0.023 0.000 0.763 320 S HN 0.485 nan 8.310 nan 0.000 0.512 321 K N 1.080 121.531 120.400 0.086 0.000 1.979 321 K HA 0.031 4.351 4.320 0.000 0.000 0.213 321 K C 1.513 178.195 176.600 0.138 0.000 1.036 321 K CA 1.642 57.985 56.287 0.093 0.000 0.954 321 K CB -1.301 31.258 32.500 0.097 0.000 0.743 321 K HN 0.241 nan 8.250 nan 0.000 0.443 322 F N 1.429 121.392 119.950 0.021 0.000 2.060 322 F HA -0.383 4.145 4.527 0.000 0.000 0.293 322 F C 1.822 177.639 175.800 0.028 0.000 1.096 322 F CA 2.695 60.715 58.000 0.034 0.000 1.241 322 F CB -0.975 38.060 39.000 0.058 0.000 0.959 322 F HN 0.242 nan 8.300 nan 0.000 0.499 323 A N -1.546 121.441 122.820 0.278 0.000 2.266 323 A HA -0.197 4.123 4.320 0.000 0.000 0.219 323 A C 1.993 179.608 177.584 0.053 0.000 1.178 323 A CA 2.276 54.410 52.037 0.162 0.000 0.678 323 A CB -0.724 18.354 19.000 0.129 0.000 0.789 323 A HN 0.539 nan 8.150 nan 0.000 0.486 324 S N -2.633 113.072 115.700 0.008 0.000 3.171 324 S HA 0.034 4.504 4.470 0.000 0.000 0.258 324 S C 1.880 176.449 174.600 -0.051 0.000 1.083 324 S CA 0.394 58.588 58.200 -0.011 0.000 0.801 324 S CB -0.115 63.090 63.200 0.009 0.000 0.831 324 S HN 0.505 nan 8.310 nan 0.000 0.462 325 S N 2.706 118.367 115.700 -0.066 0.000 2.400 325 S HA -0.129 4.341 4.470 0.000 0.000 0.234 325 S C 1.308 175.830 174.600 -0.129 0.000 1.049 325 S CA 1.663 59.813 58.200 -0.083 0.000 1.039 325 S CB -1.054 62.099 63.200 -0.079 0.000 0.856 325 S HN 0.863 nan 8.310 nan 0.000 0.465 326 T N 0.315 114.732 114.554 -0.230 0.000 2.923 326 T HA 0.016 4.367 4.350 0.000 0.000 0.320 326 T C 0.703 175.357 174.700 -0.077 0.000 1.074 326 T CA 0.156 62.126 62.100 -0.218 0.000 1.131 326 T CB 0.662 69.390 68.868 -0.234 0.000 1.058 326 T HN 0.397 nan 8.240 nan 0.000 0.535 327 R N 1.180 121.660 120.500 -0.032 0.000 2.225 327 R HA 0.327 4.667 4.340 0.000 0.000 0.194 327 R C 2.038 178.345 176.300 0.012 0.000 0.949 327 R CA -0.078 56.016 56.100 -0.011 0.000 1.088 327 R CB 0.094 30.384 30.300 -0.018 0.000 1.106 327 R HN 0.732 nan 8.270 nan 0.000 0.566 328 L N 0.031 121.288 121.223 0.056 0.000 2.221 328 L HA 0.244 4.584 4.340 0.000 0.000 0.202 328 L C -0.030 176.826 176.870 -0.023 0.000 1.074 328 L CA 0.166 55.016 54.840 0.018 0.000 0.795 328 L CB 0.031 42.102 42.059 0.020 0.000 0.960 328 L HN -0.014 nan 8.230 nan 0.000 0.458 329 F N 0.802 120.719 119.950 -0.054 0.000 2.445 329 F HA 0.145 4.672 4.527 0.000 0.000 0.359 329 F C 0.665 176.451 175.800 -0.024 0.000 1.101 329 F CA -0.322 57.665 58.000 -0.022 0.000 1.177 329 F CB 0.562 39.566 39.000 0.006 0.000 1.110 329 F HN -0.229 nan 8.300 nan 0.000 0.522 330 T N 5.678 120.285 114.554 0.088 0.000 2.743 330 T HA 0.281 4.631 4.350 0.000 0.000 0.293 330 T C -0.261 174.486 174.700 0.079 0.000 0.945 330 T CA -0.523 61.612 62.100 0.058 0.000 1.030 330 T CB 0.631 69.506 68.868 0.011 0.000 0.912 330 T HN 0.391 nan 8.240 nan 0.000 0.483 331 L N 4.351 125.617 121.223 0.072 0.000 2.513 331 L HA 0.503 4.843 4.340 0.000 0.000 0.272 331 L C 0.150 177.050 176.870 0.050 0.000 1.187 331 L CA 0.836 55.718 54.840 0.070 0.000 0.895 331 L CB -0.964 41.128 42.059 0.055 0.000 1.147 331 L HN 0.910 nan 8.230 nan 0.000 0.483 332 A N 3.919 126.769 122.820 0.051 0.000 3.269 332 A HA 0.567 4.888 4.320 0.000 0.000 0.296 332 A C -0.605 177.001 177.584 0.037 0.000 1.061 332 A CA -0.558 51.501 52.037 0.037 0.000 0.577 332 A CB 0.214 19.233 19.000 0.032 0.000 1.557 332 A HN 0.559 nan 8.150 nan 0.000 0.712 333 E N -0.245 119.976 120.200 0.034 0.000 3.055 333 E HA 0.592 4.942 4.350 0.000 0.000 0.224 333 E C 0.873 177.509 176.600 0.061 0.000 0.662 333 E CA 0.313 56.736 56.400 0.038 0.000 1.557 333 E CB 0.683 30.401 29.700 0.030 0.000 1.888 333 E HN 1.297 nan 8.360 nan 0.000 0.399 334 S N -1.234 114.525 115.700 0.098 0.000 2.813 334 S HA -0.245 4.225 4.470 0.000 0.000 0.631 334 S C 0.057 174.710 174.600 0.089 0.000 3.178 334 S CA 1.894 60.167 58.200 0.122 0.000 3.497 334 S CB -0.850 62.395 63.200 0.076 0.000 0.324 334 S HN 0.603 nan 8.310 nan 0.000 1.724 335 L N -4.568 116.675 121.223 0.032 0.000 2.523 335 L HA 0.626 4.967 4.340 0.000 0.000 0.315 335 L C 1.192 177.929 176.870 -0.221 0.000 0.678 335 L CA -0.088 54.727 54.840 -0.042 0.000 1.156 335 L CB -0.373 41.682 42.059 -0.007 0.000 1.712 335 L HN 2.146 nan 8.230 nan 0.000 0.336 336 G N 0.004 108.533 108.800 -0.452 0.000 2.327 336 G HA2 -0.110 3.851 3.960 0.000 0.000 0.297 336 G HA3 -0.110 3.851 3.960 0.000 0.000 0.297 336 G C 0.595 175.047 174.900 -0.746 0.000 0.994 336 G CA 0.982 45.226 45.100 -1.426 0.000 0.735 336 G HN 1.347 nan 8.290 nan 0.000 0.518 337 G N -1.194 107.395 108.800 -0.351 0.000 2.527 337 G HA2 0.455 4.415 3.960 0.000 0.000 0.248 337 G HA3 0.455 4.415 3.960 0.000 0.000 0.248 337 G C 1.183 175.954 174.900 -0.213 0.000 1.231 337 G CA -0.140 44.820 45.100 -0.232 0.000 0.838 337 G HN 0.369 nan 8.290 nan 0.000 0.570 338 I N -0.248 120.182 120.570 -0.234 0.000 2.264 338 I HA -0.074 4.096 4.170 0.000 0.000 0.248 338 I C 1.367 177.382 176.117 -0.170 0.000 1.111 338 I CA 1.027 62.182 61.300 -0.241 0.000 1.382 338 I CB 0.030 37.803 38.000 -0.380 0.000 1.060 338 I HN 0.580 nan 8.210 nan 0.000 0.418 339 E N 1.354 121.463 120.200 -0.153 0.000 2.266 339 E HA 0.150 4.500 4.350 0.000 0.000 0.277 339 E C -0.545 175.952 176.600 -0.172 0.000 1.018 339 E CA -0.416 55.897 56.400 -0.145 0.000 0.840 339 E CB 1.179 30.814 29.700 -0.109 0.000 1.082 339 E HN -0.033 nan 8.360 nan 0.000 0.395 340 S N 2.752 118.295 115.700 -0.260 0.000 2.537 340 S HA 0.241 4.711 4.470 0.000 0.000 0.286 340 S C 0.256 174.695 174.600 -0.269 0.000 1.299 340 S CA -0.228 57.723 58.200 -0.415 0.000 1.067 340 S CB -0.037 62.605 63.200 -0.931 0.000 0.864 340 S HN 0.363 nan 8.310 nan 0.000 0.494 341 L N 3.034 124.203 121.223 -0.089 0.000 2.230 341 L HA 0.819 5.159 4.340 0.000 0.000 0.255 341 L C -0.723 176.316 176.870 0.281 0.000 1.039 341 L CA -1.162 53.724 54.840 0.077 0.000 0.846 341 L CB 1.533 43.616 42.059 0.040 0.000 1.419 341 L HN 0.576 nan 8.230 nan 0.000 0.435 342 L N 0.236 121.601 121.223 0.238 0.000 2.549 342 L HA 0.673 5.013 4.340 0.000 0.000 0.259 342 L C -1.669 175.295 176.870 0.158 0.000 0.934 342 L CA -0.205 54.792 54.840 0.262 0.000 0.865 342 L CB 2.369 44.641 42.059 0.356 0.000 1.352 342 L HN 0.722 nan 8.230 nan 0.000 0.410 343 E N 3.163 123.435 120.200 0.120 0.000 2.408 343 E HA 0.464 4.814 4.350 0.000 0.000 0.275 343 E C -1.934 174.688 176.600 0.037 0.000 0.935 343 E CA -0.622 55.818 56.400 0.068 0.000 0.775 343 E CB 2.975 32.703 29.700 0.046 0.000 1.277 343 E HN 0.549 nan 8.360 nan 0.000 0.455 344 V N 5.636 125.561 119.914 0.018 0.000 2.259 344 V HA 0.197 4.317 4.120 0.000 0.000 0.267 344 V C -1.385 174.712 176.094 0.004 0.000 1.051 344 V CA -1.412 60.889 62.300 0.001 0.000 0.830 344 V CB 0.785 32.607 31.823 -0.001 0.000 1.080 344 V HN 0.569 nan 8.190 nan 0.000 0.467 345 P HA -0.369 nan 4.420 nan 0.000 0.219 345 P C 1.675 179.013 177.300 0.063 0.000 1.159 345 P CA 2.759 65.874 63.100 0.025 0.000 0.944 345 P CB 0.214 32.020 31.700 0.177 0.000 0.792 346 A N 0.046 122.944 122.820 0.130 0.000 1.883 346 A HA -0.296 4.024 4.320 0.000 0.000 0.226 346 A C 2.429 180.043 177.584 0.050 0.000 1.512 346 A CA 4.029 56.128 52.037 0.102 0.000 0.738 346 A CB -2.036 16.998 19.000 0.056 0.000 0.848 346 A HN 0.235 nan 8.150 nan 0.000 0.477 347 V N -3.045 116.878 119.914 0.016 0.000 2.295 347 V HA -0.177 3.943 4.120 0.000 0.000 0.212 347 V C 2.203 178.282 176.094 -0.025 0.000 1.025 347 V CA 1.714 64.013 62.300 -0.002 0.000 1.060 347 V CB -1.466 30.356 31.823 -0.002 0.000 0.674 347 V HN 0.584 nan 8.190 nan 0.000 0.470 348 M N 0.255 119.839 119.600 -0.027 0.000 2.422 348 M HA -0.273 4.207 4.480 0.000 0.000 0.252 348 M C 2.037 178.283 176.300 -0.090 0.000 1.058 348 M CA 3.117 58.391 55.300 -0.042 0.000 1.060 348 M CB -1.270 31.314 32.600 -0.028 0.000 1.305 348 M HN 0.728 nan 8.290 nan 0.000 0.435 349 T N -1.363 113.100 114.554 -0.151 0.000 3.219 349 T HA -0.016 4.334 4.350 0.000 0.000 0.197 349 T C 0.478 175.007 174.700 -0.286 0.000 0.844 349 T CA 0.098 62.011 62.100 -0.312 0.000 2.320 349 T CB -0.436 68.100 68.868 -0.554 0.000 1.777 349 T HN 0.331 nan 8.240 nan 0.000 0.406 350 H N 1.782 120.794 119.070 -0.098 0.000 4.097 350 H HA 0.079 4.635 4.556 0.000 0.000 0.198 350 H C 1.255 176.535 175.328 -0.080 0.000 1.028 350 H CA 0.243 56.231 56.048 -0.101 0.000 1.425 350 H CB -0.828 28.881 29.762 -0.089 0.000 1.642 350 H HN 0.556 nan 8.280 nan 0.000 0.711 351 G N 2.059 110.852 108.800 -0.013 0.000 2.632 351 G HA2 -0.055 3.905 3.960 0.000 0.000 0.220 351 G HA3 -0.055 3.905 3.960 0.000 0.000 0.220 351 G C 1.473 176.358 174.900 -0.024 0.000 1.439 351 G CA 0.177 45.265 45.100 -0.020 0.000 0.934 351 G HN 0.586 nan 8.290 nan 0.000 0.536 352 G N 0.343 109.118 108.800 -0.041 0.000 3.157 352 G HA2 0.316 4.276 3.960 0.000 0.000 0.232 352 G HA3 0.316 4.276 3.960 0.000 0.000 0.232 352 G C -0.162 174.695 174.900 -0.071 0.000 0.989 352 G CA -0.010 45.060 45.100 -0.050 0.000 1.826 352 G HN 0.353 nan 8.290 nan 0.000 0.580 353 I N 0.290 120.824 120.570 -0.059 0.000 2.560 353 I HA 0.185 4.355 4.170 0.000 0.000 0.278 353 I C -2.461 173.623 176.117 -0.055 0.000 1.089 353 I CA -1.950 59.302 61.300 -0.080 0.000 1.086 353 I CB 2.609 40.550 38.000 -0.098 0.000 1.202 353 I HN -0.093 nan 8.210 nan 0.000 0.471 354 P HA -0.084 nan 4.420 nan 0.000 0.261 354 P C 0.897 178.178 177.300 -0.032 0.000 1.165 354 P CA 0.224 63.303 63.100 -0.035 0.000 0.759 354 P CB 0.662 32.342 31.700 -0.034 0.000 0.772 355 K N 3.529 123.918 120.400 -0.018 0.000 2.259 355 K HA -0.352 3.968 4.320 0.000 0.000 0.206 355 K C 1.978 178.573 176.600 -0.008 0.000 1.044 355 K CA 2.248 58.530 56.287 -0.008 0.000 0.931 355 K CB -0.227 32.271 32.500 -0.003 0.000 0.726 355 K HN 0.537 nan 8.250 nan 0.000 0.467 356 E N 0.137 120.326 120.200 -0.017 0.000 2.086 356 E HA -0.250 4.100 4.350 0.000 0.000 0.200 356 E C 1.873 178.456 176.600 -0.027 0.000 1.012 356 E CA 1.951 58.340 56.400 -0.019 0.000 0.812 356 E CB -0.903 28.782 29.700 -0.025 0.000 0.743 356 E HN 0.655 nan 8.360 nan 0.000 0.453 357 A N 0.345 123.136 122.820 -0.049 0.000 1.975 357 A HA 0.091 4.411 4.320 0.000 0.000 0.215 357 A C 2.078 179.617 177.584 -0.076 0.000 1.170 357 A CA 0.703 52.696 52.037 -0.074 0.000 0.656 357 A CB 0.018 18.952 19.000 -0.110 0.000 0.821 357 A HN 0.384 nan 8.150 nan 0.000 0.449 358 R N 0.365 120.831 120.500 -0.056 0.000 4.218 358 R HA 0.088 4.428 4.340 0.000 0.000 0.208 358 R C -0.399 175.927 176.300 0.044 0.000 2.100 358 R CA 0.379 56.458 56.100 -0.034 0.000 1.727 358 R CB -0.133 30.162 30.300 -0.009 0.000 1.186 358 R HN 0.377 nan 8.270 nan 0.000 0.645 359 E N -1.788 118.429 120.200 0.027 0.000 2.318 359 E HA 0.063 4.413 4.350 0.000 0.000 0.180 359 E C 0.605 177.193 176.600 -0.020 0.000 0.931 359 E CA 0.489 56.962 56.400 0.122 0.000 1.396 359 E CB -0.098 29.706 29.700 0.172 0.000 2.229 359 E HN 0.273 nan 8.360 nan 0.000 0.855 360 A N 0.732 123.517 122.820 -0.058 0.000 1.864 360 A HA 0.085 4.405 4.320 0.000 0.000 0.213 360 A C 2.142 179.656 177.584 -0.118 0.000 1.266 360 A CA 1.476 53.467 52.037 -0.076 0.000 0.612 360 A CB -0.569 18.395 19.000 -0.061 0.000 0.940 360 A HN 0.080 nan 8.150 nan 0.000 0.463 361 S N -2.009 113.616 115.700 -0.125 0.000 2.419 361 S HA 0.173 4.643 4.470 0.000 0.000 0.233 361 S C 1.381 175.882 174.600 -0.165 0.000 1.016 361 S CA 2.014 60.138 58.200 -0.128 0.000 0.974 361 S CB -0.081 63.037 63.200 -0.137 0.000 0.786 361 S HN 1.659 nan 8.310 nan 0.000 0.492 362 G N -0.854 107.806 108.800 -0.234 0.000 2.624 362 G HA2 -0.194 3.766 3.960 0.000 0.000 0.190 362 G HA3 -0.194 3.766 3.960 0.000 0.000 0.190 362 G C 0.236 174.960 174.900 -0.294 0.000 1.008 362 G CA -0.103 44.786 45.100 -0.352 0.000 0.731 362 G HN 0.435 nan 8.290 nan 0.000 0.478 363 V N 3.434 123.253 119.914 -0.159 0.000 1.979 363 V HA 0.127 4.247 4.120 0.000 0.000 0.232 363 V C 1.078 177.212 176.094 0.067 0.000 1.697 363 V CA 0.335 62.602 62.300 -0.056 0.000 1.642 363 V CB -1.803 29.939 31.823 -0.134 0.000 1.572 363 V HN 0.316 nan 8.190 nan 0.000 0.492 364 F N 1.755 121.679 119.950 -0.044 0.000 2.629 364 F HA -0.077 4.450 4.527 0.000 0.000 0.369 364 F C 1.768 177.537 175.800 -0.052 0.000 1.125 364 F CA 0.083 58.053 58.000 -0.049 0.000 1.330 364 F CB 0.530 39.497 39.000 -0.054 0.000 1.071 364 F HN 0.379 nan 8.300 nan 0.000 0.595 365 D N 1.958 122.434 120.400 0.128 0.000 2.224 365 D HA -0.164 4.476 4.640 0.000 0.000 0.205 365 D C 0.877 177.151 176.300 -0.043 0.000 0.965 365 D CA 1.118 55.128 54.000 0.016 0.000 0.852 365 D CB 0.008 40.798 40.800 -0.017 0.000 0.947 365 D HN 0.609 nan 8.370 nan 0.000 0.494 366 D N 0.521 120.860 120.400 -0.101 0.000 2.738 366 D HA 0.050 4.690 4.640 0.000 0.000 0.246 366 D C 0.026 176.232 176.300 -0.156 0.000 1.270 366 D CA -0.513 53.405 54.000 -0.137 0.000 0.833 366 D CB -0.220 40.470 40.800 -0.182 0.000 1.040 366 D HN 0.092 nan 8.370 nan 0.000 0.487 367 L N 0.557 121.712 121.223 -0.115 0.000 2.322 367 L HA 0.406 4.746 4.340 0.000 0.000 0.281 367 L C -1.000 175.690 176.870 -0.299 0.000 1.014 367 L CA -0.862 53.869 54.840 -0.182 0.000 0.815 367 L CB 2.066 44.118 42.059 -0.012 0.000 1.247 367 L HN -0.144 nan 8.230 nan 0.000 0.421 368 V N 5.902 125.432 119.914 -0.639 0.000 2.350 368 V HA 0.472 4.593 4.120 0.000 0.000 0.276 368 V C 0.052 175.884 176.094 -0.437 0.000 1.028 368 V CA -0.594 61.313 62.300 -0.654 0.000 0.860 368 V CB 1.231 32.318 31.823 -1.226 0.000 0.990 368 V HN 0.766 nan 8.190 nan 0.000 0.453 369 R N 6.698 127.120 120.500 -0.129 0.000 2.229 369 R HA 0.646 4.986 4.340 0.000 0.000 0.332 369 R C -0.657 175.710 176.300 0.112 0.000 0.989 369 R CA -0.448 55.658 56.100 0.010 0.000 0.842 369 R CB 0.827 31.143 30.300 0.027 0.000 1.119 369 R HN 0.820 nan 8.270 nan 0.000 0.456 370 I N -0.002 120.684 120.570 0.192 0.000 2.693 370 I HA 0.475 4.645 4.170 0.000 0.000 0.303 370 I C -0.566 175.710 176.117 0.265 0.000 1.025 370 I CA -0.828 60.650 61.300 0.296 0.000 1.086 370 I CB 2.365 40.586 38.000 0.369 0.000 1.268 370 I HN 0.395 nan 8.210 nan 0.000 0.440 371 S N 4.192 120.057 115.700 0.275 0.000 2.667 371 S HA 0.440 4.910 4.470 0.000 0.000 0.304 371 S C -0.436 174.253 174.600 0.148 0.000 1.135 371 S CA -0.540 57.763 58.200 0.171 0.000 1.125 371 S CB 0.553 63.800 63.200 0.078 0.000 0.996 371 S HN 0.458 nan 8.310 nan 0.000 0.474 372 V N 5.421 125.440 119.914 0.176 0.000 2.493 372 V HA 0.294 4.414 4.120 0.000 0.000 0.292 372 V C 1.486 177.575 176.094 -0.008 0.000 1.016 372 V CA 0.447 62.793 62.300 0.076 0.000 1.097 372 V CB 0.026 31.922 31.823 0.123 0.000 0.947 372 V HN 0.853 nan 8.190 nan 0.000 0.479 373 G N 4.100 112.816 108.800 -0.140 0.000 2.630 373 G HA2 0.493 4.453 3.960 0.000 0.000 0.223 373 G HA3 0.493 4.453 3.960 0.000 0.000 0.223 373 G C 0.511 175.357 174.900 -0.090 0.000 1.434 373 G CA -0.278 44.750 45.100 -0.120 0.000 1.057 373 G HN 0.908 nan 8.290 nan 0.000 0.570 374 I N -1.718 118.792 120.570 -0.100 0.000 3.877 374 I HA 0.418 4.588 4.170 0.000 0.000 0.332 374 I C -0.136 175.935 176.117 -0.076 0.000 1.525 374 I CA -0.399 60.855 61.300 -0.075 0.000 1.146 374 I CB 0.200 38.157 38.000 -0.072 0.000 1.137 374 I HN 0.083 nan 8.210 nan 0.000 0.424 375 E N 1.658 121.799 120.200 -0.098 0.000 2.816 375 E HA 0.058 4.408 4.350 0.000 0.000 0.260 375 E C 0.056 176.621 176.600 -0.059 0.000 1.414 375 E CA -0.268 56.082 56.400 -0.083 0.000 1.074 375 E CB 0.241 29.876 29.700 -0.107 0.000 1.123 375 E HN 0.199 nan 8.360 nan 0.000 0.664 376 D N -0.330 120.042 120.400 -0.047 0.000 2.425 376 D HA -0.025 4.615 4.640 0.000 0.000 0.247 376 D C 0.360 176.644 176.300 -0.028 0.000 1.147 376 D CA 0.229 54.209 54.000 -0.033 0.000 0.879 376 D CB 1.001 41.784 40.800 -0.028 0.000 1.179 376 D HN 0.254 nan 8.370 nan 0.000 0.456 377 T N 3.462 118.005 114.554 -0.019 0.000 2.529 377 T HA -0.197 4.153 4.350 0.000 0.000 0.261 377 T C 1.184 175.874 174.700 -0.017 0.000 1.110 377 T CA 1.385 63.478 62.100 -0.011 0.000 1.192 377 T CB -0.211 68.653 68.868 -0.006 0.000 0.864 377 T HN 0.534 nan 8.240 nan 0.000 0.407 378 D N 1.173 121.557 120.400 -0.025 0.000 2.133 378 D HA -0.135 4.505 4.640 0.000 0.000 0.192 378 D C 1.936 178.211 176.300 -0.042 0.000 1.001 378 D CA 1.358 55.334 54.000 -0.040 0.000 0.844 378 D CB -0.611 40.168 40.800 -0.034 0.000 0.944 378 D HN 0.356 nan 8.370 nan 0.000 0.447 379 D N 0.120 120.503 120.400 -0.029 0.000 2.190 379 D HA -0.115 4.525 4.640 0.000 0.000 0.200 379 D C 2.244 178.540 176.300 -0.007 0.000 0.992 379 D CA 0.471 54.457 54.000 -0.025 0.000 0.854 379 D CB -0.254 40.531 40.800 -0.025 0.000 0.936 379 D HN 0.262 nan 8.370 nan 0.000 0.462 380 L N -0.518 120.712 121.223 0.010 0.000 2.127 380 L HA -0.024 4.316 4.340 0.000 0.000 0.203 380 L C 2.200 179.114 176.870 0.073 0.000 1.080 380 L CA 0.144 55.045 54.840 0.101 0.000 0.768 380 L CB -0.221 41.899 42.059 0.102 0.000 0.924 380 L HN 0.070 nan 8.230 nan 0.000 0.444 381 L N 0.486 121.690 121.223 -0.031 0.000 1.989 381 L HA -0.247 4.093 4.340 0.000 0.000 0.211 381 L C 2.446 179.150 176.870 -0.277 0.000 1.071 381 L CA 1.869 56.609 54.840 -0.168 0.000 0.749 381 L CB -0.419 41.530 42.059 -0.184 0.000 0.890 381 L HN 0.156 nan 8.230 nan 0.000 0.431 382 E N -0.448 119.638 120.200 -0.191 0.000 2.160 382 E HA -0.274 4.076 4.350 0.000 0.000 0.195 382 E C 1.847 178.366 176.600 -0.134 0.000 0.991 382 E CA 1.515 57.809 56.400 -0.176 0.000 0.810 382 E CB -0.241 29.397 29.700 -0.104 0.000 0.742 382 E HN 0.685 nan 8.360 nan 0.000 0.466 383 D N -1.039 119.315 120.400 -0.077 0.000 2.149 383 D HA -0.098 4.542 4.640 0.000 0.000 0.201 383 D C 1.697 177.934 176.300 -0.106 0.000 0.972 383 D CA 0.847 54.817 54.000 -0.051 0.000 0.835 383 D CB 0.045 40.870 40.800 0.041 0.000 0.966 383 D HN 0.135 nan 8.370 nan 0.000 0.476 384 I N 0.903 121.398 120.570 -0.125 0.000 2.286 384 I HA -0.212 3.958 4.170 0.000 0.000 0.248 384 I C 2.060 178.180 176.117 0.006 0.000 1.115 384 I CA 1.201 62.439 61.300 -0.103 0.000 1.392 384 I CB -0.745 37.185 38.000 -0.117 0.000 1.065 384 I HN 0.162 nan 8.210 nan 0.000 0.418 385 K N 0.443 120.774 120.400 -0.115 0.000 1.965 385 K HA -0.209 4.111 4.320 0.000 0.000 0.214 385 K C 1.945 178.560 176.600 0.025 0.000 1.046 385 K CA 1.028 57.302 56.287 -0.022 0.000 0.944 385 K CB -0.543 31.858 32.500 -0.166 0.000 0.726 385 K HN 0.168 nan 8.250 nan 0.000 0.441 386 Q N 1.057 120.839 119.800 -0.031 0.000 2.528 386 Q HA -0.171 4.169 4.340 0.000 0.000 0.217 386 Q C 1.331 177.317 176.000 -0.024 0.000 0.988 386 Q CA 1.595 57.384 55.803 -0.023 0.000 0.900 386 Q CB 0.010 28.722 28.738 -0.043 0.000 0.947 386 Q HN 0.394 nan 8.270 nan 0.000 0.502 387 A N -0.470 122.335 122.820 -0.024 0.000 2.035 387 A HA 0.144 4.464 4.320 0.000 0.000 0.208 387 A C 2.085 179.771 177.584 0.170 0.000 1.206 387 A CA -0.097 51.901 52.037 -0.065 0.000 0.773 387 A CB -0.149 18.589 19.000 -0.438 0.000 0.878 387 A HN 0.332 nan 8.150 nan 0.000 0.469 388 L N 0.171 121.548 121.223 0.257 0.000 1.970 388 L HA -0.246 4.094 4.340 0.000 0.000 0.212 388 L C 2.547 179.518 176.870 0.167 0.000 1.071 388 L CA 1.978 56.980 54.840 0.269 0.000 0.751 388 L CB -0.551 41.630 42.059 0.203 0.000 0.889 388 L HN 0.383 nan 8.230 nan 0.000 0.432 389 K N -0.542 119.926 120.400 0.113 0.000 2.020 389 K HA -0.248 4.072 4.320 0.000 0.000 0.212 389 K C 2.081 178.721 176.600 0.067 0.000 1.050 389 K CA 1.452 57.784 56.287 0.075 0.000 0.929 389 K CB -0.333 32.199 32.500 0.054 0.000 0.714 389 K HN 0.328 nan 8.250 nan 0.000 0.443 390 Q N 0.377 120.212 119.800 0.059 0.000 2.028 390 Q HA -0.280 4.060 4.340 0.000 0.000 0.213 390 Q C 2.347 178.385 176.000 0.064 0.000 1.017 390 Q CA 2.156 57.986 55.803 0.044 0.000 0.875 390 Q CB -0.728 28.024 28.738 0.024 0.000 0.962 390 Q HN 0.434 nan 8.270 nan 0.000 0.413 391 A N 0.826 123.709 122.820 0.106 0.000 1.859 391 A HA -0.257 4.063 4.320 0.000 0.000 0.218 391 A C 2.420 180.049 177.584 0.075 0.000 1.209 391 A CA 2.701 54.806 52.037 0.114 0.000 0.639 391 A CB -1.349 17.762 19.000 0.184 0.000 0.835 391 A HN 0.502 nan 8.150 nan 0.000 0.450 392 T N 0.635 115.235 114.554 0.077 0.000 2.592 392 T HA -0.166 4.184 4.350 0.000 0.000 0.267 392 T C 1.036 175.758 174.700 0.037 0.000 1.060 392 T CA 1.653 63.783 62.100 0.050 0.000 1.167 392 T CB -0.671 68.226 68.868 0.049 0.000 0.863 392 T HN 0.613 nan 8.240 nan 0.000 0.431 393 N N 0.000 118.722 118.700 0.037 0.000 1.763 393 N HA 0.000 4.740 4.740 0.000 0.000 0.220 393 N CA 0.000 53.066 53.050 0.026 0.000 0.885 393 N CB 0.000 38.501 38.487 0.024 0.000 1.341 393 N HN 0.000 nan 8.380 nan 0.000 0.667