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 3owo_1_A DATA FIRST_RESID 2 DATA SEQUENCE ASSTFYIPFV NEMGEGSLEK AIKDLNGSGF KNALIVSDAF MNKSGVVKQV DATA SEQUENCE ADLLKAQGIN SAVYDGVMPN PTVTAVLEGL KILKDNNSDF VISLGGGSPH DATA SEQUENCE DCAKAIALVA TNGGEVKDYE GIDKSKKPAL PLMSINTTAG TASEMTRFCI DATA SEQUENCE ITDEVRHVKM AIVDRHVTPM VSVNDPLLMV GMPKGLTAAT GMDALTHAFE DATA SEQUENCE AYSSTAATPI TDACALKAAS MIAKNLKTAC DNGKDMPARE AMAYAQFLAG DATA SEQUENCE MAFNNASLGY VHAMAHQLGG YYNLPHGVCN AVLLPHVLAY NASVVAGRLK DATA SEQUENCE DVGVAMGLDI ANLGDKEGAE ATIQAVRDLA ASIGIPANLT ELGAKKEDVP DATA SEQUENCE LLADHALKDA CALTNPRQGD QKEVEELFLS AF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.001 0.000 1.274 2 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 S N -0.143 115.556 115.700 -0.002 0.000 3.681 3 S HA -0.028 4.489 4.470 0.078 0.000 0.473 3 S C 0.092 174.695 174.600 0.004 0.000 0.830 3 S CA 1.296 59.496 58.200 0.000 0.000 1.355 3 S CB -1.502 61.701 63.200 0.005 0.000 0.892 3 S HN 2.532 nan 8.310 nan 0.000 0.649 4 S N 1.863 117.561 115.700 -0.003 0.000 2.661 4 S HA 0.922 5.438 4.470 0.078 0.000 0.285 4 S C -0.564 174.014 174.600 -0.035 0.000 1.138 4 S CA -0.328 57.873 58.200 0.001 0.000 0.855 4 S CB 2.482 65.693 63.200 0.019 0.000 1.136 4 S HN 0.596 nan 8.310 nan 0.000 0.484 5 T N 1.806 116.321 114.554 -0.066 0.000 2.921 5 T HA 0.513 4.909 4.350 0.078 0.000 0.297 5 T C -1.791 172.756 174.700 -0.255 0.000 1.013 5 T CA -0.283 61.674 62.100 -0.237 0.000 0.990 5 T CB 0.883 69.487 68.868 -0.440 0.000 1.023 5 T HN 0.557 nan 8.240 nan 0.000 0.447 6 F N 4.017 123.736 119.950 -0.385 0.000 2.361 6 F HA 0.609 5.182 4.527 0.076 0.000 0.364 6 F C -1.275 174.302 175.800 -0.373 0.000 1.117 6 F CA -0.999 56.835 58.000 -0.277 0.000 1.071 6 F CB 0.467 39.373 39.000 -0.158 0.000 1.188 6 F HN 0.510 nan 8.300 nan 0.000 0.464 7 Y N 6.939 126.861 120.300 -0.630 0.000 2.361 7 Y HA 0.725 5.320 4.550 0.075 0.000 0.332 7 Y C -0.033 175.473 175.900 -0.656 0.000 1.101 7 Y CA -0.893 56.894 58.100 -0.521 0.000 1.137 7 Y CB 1.613 39.785 38.460 -0.480 0.000 1.207 7 Y HN 0.577 nan 8.280 nan 0.000 0.463 8 I N 3.126 123.541 120.570 -0.258 0.000 2.739 8 I HA 0.320 4.536 4.170 0.078 0.000 0.295 8 I C -3.013 173.001 176.117 -0.171 0.000 1.677 8 I CA -2.074 59.092 61.300 -0.223 0.000 0.976 8 I CB 2.223 40.164 38.000 -0.098 0.000 1.430 8 I HN 0.346 nan 8.210 nan 0.000 0.525 9 P HA 0.256 nan 4.420 nan 0.000 0.269 9 P C 0.019 177.309 177.300 -0.018 0.000 1.209 9 P CA -0.032 63.029 63.100 -0.065 0.000 0.776 9 P CB 0.323 32.050 31.700 0.045 0.000 0.876 10 F N 0.566 120.555 119.950 0.065 0.000 2.216 10 F HA -0.067 4.499 4.527 0.065 0.000 0.300 10 F C 1.065 176.901 175.800 0.059 0.000 1.085 10 F CA 1.291 59.328 58.000 0.062 0.000 1.326 10 F CB -0.148 38.881 39.000 0.048 0.000 1.027 10 F HN 0.005 nan 8.300 nan 0.000 0.497 11 V N 0.647 120.709 119.914 0.246 0.000 2.577 11 V HA 0.326 4.492 4.120 0.078 0.000 0.303 11 V C -0.836 175.317 176.094 0.097 0.000 1.042 11 V CA -1.085 61.303 62.300 0.146 0.000 0.872 11 V CB 1.928 33.823 31.823 0.121 0.000 0.998 11 V HN 0.043 nan 8.190 nan 0.000 0.423 12 N N 3.374 122.099 118.700 0.042 0.000 2.540 12 N HA 0.345 5.131 4.740 0.078 0.000 0.275 12 N C -1.078 174.362 175.510 -0.116 0.000 1.053 12 N CA -0.613 52.410 53.050 -0.045 0.000 0.876 12 N CB 2.365 40.785 38.487 -0.111 0.000 1.284 12 N HN 0.606 nan 8.380 nan 0.000 0.518 13 E N 2.447 122.594 120.200 -0.088 0.000 2.283 13 E HA 0.458 4.855 4.350 0.078 0.000 0.278 13 E C 0.003 176.507 176.600 -0.161 0.000 1.027 13 E CA 0.026 56.374 56.400 -0.087 0.000 0.843 13 E CB 1.870 31.549 29.700 -0.034 0.000 1.062 13 E HN 0.489 nan 8.360 nan 0.000 0.401 14 M N 0.286 119.782 119.600 -0.174 0.000 2.569 14 M HA 0.576 5.102 4.480 0.078 0.000 0.279 14 M C -0.001 176.180 176.300 -0.198 0.000 1.253 14 M CA -0.640 54.489 55.300 -0.285 0.000 0.867 14 M CB 2.732 35.013 32.600 -0.532 0.000 1.727 14 M HN 0.649 nan 8.290 nan 0.000 0.467 15 G N 1.312 109.970 108.800 -0.237 0.000 2.707 15 G HA2 -0.142 3.865 3.960 0.078 0.000 0.686 15 G HA3 -0.142 3.865 3.960 0.078 0.000 0.686 15 G C -0.873 174.005 174.900 -0.037 0.000 1.315 15 G CA -0.651 44.396 45.100 -0.089 0.000 0.832 15 G HN 1.008 nan 8.290 nan 0.000 0.573 16 E N 0.433 120.634 120.200 0.002 0.000 2.493 16 E HA 0.390 4.786 4.350 0.078 0.000 0.255 16 E C 1.517 178.121 176.600 0.008 0.000 0.999 16 E CA 1.425 57.830 56.400 0.008 0.000 0.934 16 E CB -0.436 29.277 29.700 0.021 0.000 0.940 16 E HN 2.427 nan 8.360 nan 0.000 0.473 17 G N 3.111 111.914 108.800 0.005 0.000 2.175 17 G HA2 -0.366 3.640 3.960 0.078 0.000 0.244 17 G HA3 -0.366 3.640 3.960 0.078 0.000 0.244 17 G C 0.939 175.842 174.900 0.005 0.000 0.982 17 G CA 0.657 45.762 45.100 0.008 0.000 0.641 17 G HN 0.806 nan 8.290 nan 0.000 0.527 18 S N -0.361 115.335 115.700 -0.006 0.000 2.423 18 S HA 0.058 4.574 4.470 0.078 0.000 0.231 18 S C 2.255 176.856 174.600 0.002 0.000 1.014 18 S CA 1.614 59.808 58.200 -0.011 0.000 0.965 18 S CB -0.100 63.075 63.200 -0.041 0.000 0.785 18 S HN 1.171 nan 8.310 nan 0.000 0.495 19 L N 2.139 123.368 121.223 0.009 0.000 2.017 19 L HA 0.016 4.402 4.340 0.078 0.000 0.208 19 L C 2.504 179.392 176.870 0.031 0.000 1.073 19 L CA 2.358 57.212 54.840 0.024 0.000 0.745 19 L CB -0.973 41.102 42.059 0.027 0.000 0.894 19 L HN 0.463 nan 8.230 nan 0.000 0.432 20 E N -0.798 119.417 120.200 0.025 0.000 2.106 20 E HA -0.243 4.153 4.350 0.078 0.000 0.192 20 E C 2.199 178.815 176.600 0.026 0.000 0.984 20 E CA 0.865 57.281 56.400 0.027 0.000 0.806 20 E CB -0.165 29.548 29.700 0.022 0.000 0.750 20 E HN 0.340 nan 8.360 nan 0.000 0.458 21 K N 0.602 121.014 120.400 0.020 0.000 2.057 21 K HA -0.122 4.244 4.320 0.078 0.000 0.207 21 K C 1.958 178.571 176.600 0.023 0.000 1.049 21 K CA 1.259 57.556 56.287 0.017 0.000 0.931 21 K CB -0.306 32.200 32.500 0.011 0.000 0.714 21 K HN 0.191 nan 8.250 nan 0.000 0.440 22 A N 1.831 124.668 122.820 0.028 0.000 1.877 22 A HA -0.146 4.221 4.320 0.078 0.000 0.216 22 A C 2.160 179.777 177.584 0.055 0.000 1.186 22 A CA 1.463 53.524 52.037 0.041 0.000 0.620 22 A CB -0.441 18.586 19.000 0.045 0.000 0.822 22 A HN 0.286 nan 8.150 nan 0.000 0.443 23 I N -0.080 120.527 120.570 0.061 0.000 2.252 23 I HA -0.191 4.026 4.170 0.078 0.000 0.245 23 I C 2.344 178.495 176.117 0.057 0.000 1.102 23 I CA 1.831 63.178 61.300 0.077 0.000 1.385 23 I CB -1.212 36.835 38.000 0.077 0.000 1.064 23 I HN 0.443 nan 8.210 nan 0.000 0.414 24 K N 1.019 121.443 120.400 0.039 0.000 2.103 24 K HA -0.218 4.149 4.320 0.078 0.000 0.207 24 K C 1.419 178.028 176.600 0.015 0.000 1.048 24 K CA 1.650 57.952 56.287 0.025 0.000 0.930 24 K CB 0.020 32.531 32.500 0.019 0.000 0.716 24 K HN 0.186 nan 8.250 nan 0.000 0.444 25 D N 0.649 121.059 120.400 0.016 0.000 2.350 25 D HA -0.096 4.591 4.640 0.078 0.000 0.216 25 D C 1.475 177.770 176.300 -0.009 0.000 0.968 25 D CA 0.659 54.661 54.000 0.003 0.000 0.894 25 D CB 0.108 40.914 40.800 0.010 0.000 0.909 25 D HN 0.296 nan 8.370 nan 0.000 0.520 26 L N -0.062 121.165 121.223 0.007 0.000 2.492 26 L HA 0.022 4.409 4.340 0.078 0.000 0.223 26 L C 0.962 177.806 176.870 -0.043 0.000 1.132 26 L CA -0.021 54.813 54.840 -0.010 0.000 0.850 26 L CB -0.336 41.747 42.059 0.039 0.000 0.966 26 L HN -0.084 nan 8.230 nan 0.000 0.454 27 N N 0.565 119.250 118.700 -0.025 0.000 2.427 27 N HA 0.145 4.931 4.740 0.078 0.000 0.269 27 N C 0.941 176.413 175.510 -0.063 0.000 1.235 27 N CA 0.672 53.703 53.050 -0.031 0.000 0.934 27 N CB 0.351 38.831 38.487 -0.013 0.000 1.121 27 N HN 0.279 nan 8.380 nan 0.000 0.480 28 G N 1.721 110.470 108.800 -0.085 0.000 2.159 28 G HA2 -0.300 3.706 3.960 0.078 0.000 0.227 28 G HA3 -0.300 3.706 3.960 0.078 0.000 0.227 28 G C 0.801 175.593 174.900 -0.180 0.000 0.986 28 G CA 0.342 45.377 45.100 -0.107 0.000 0.651 28 G HN 0.704 nan 8.290 nan 0.000 0.523 29 S N -0.465 115.082 115.700 -0.255 0.000 2.489 29 S HA 0.387 4.904 4.470 0.078 0.000 0.228 29 S C 2.366 176.571 174.600 -0.659 0.000 0.995 29 S CA 1.614 59.526 58.200 -0.480 0.000 0.934 29 S CB 0.153 62.995 63.200 -0.597 0.000 0.771 29 S HN 2.384 nan 8.310 nan 0.000 0.522 30 G N 0.201 108.753 108.800 -0.413 0.000 2.217 30 G HA2 -0.217 3.789 3.960 0.078 0.000 0.246 30 G HA3 -0.217 3.789 3.960 0.078 0.000 0.246 30 G C -0.145 174.627 174.900 -0.214 0.000 0.990 30 G CA 0.000 44.914 45.100 -0.310 0.000 0.627 30 G HN 0.458 nan 8.290 nan 0.000 0.522 31 F N 0.790 120.657 119.950 -0.138 0.000 2.443 31 F HA 0.616 5.185 4.527 0.070 0.000 0.353 31 F C 1.364 177.177 175.800 0.022 0.000 1.101 31 F CA -0.384 57.547 58.000 -0.114 0.000 1.226 31 F CB 1.427 40.104 39.000 -0.538 0.000 1.140 31 F HN -0.038 nan 8.300 nan 0.000 0.557 32 K N 1.407 121.995 120.400 0.312 0.000 2.474 32 K HA 0.153 4.519 4.320 0.078 0.000 0.202 32 K C -0.533 176.198 176.600 0.220 0.000 1.248 32 K CA 0.530 56.944 56.287 0.211 0.000 0.946 32 K CB 0.482 33.060 32.500 0.130 0.000 1.102 32 K HN 0.545 nan 8.250 nan 0.000 0.541 33 N N 1.063 119.914 118.700 0.251 0.000 2.504 33 N HA 0.271 5.057 4.740 0.078 0.000 0.280 33 N C -1.397 174.138 175.510 0.043 0.000 1.052 33 N CA -0.207 52.925 53.050 0.137 0.000 0.887 33 N CB 1.980 40.511 38.487 0.073 0.000 1.323 33 N HN 0.084 nan 8.380 nan 0.000 0.509 34 A N 1.803 124.552 122.820 -0.118 0.000 2.306 34 A HA 0.598 4.965 4.320 0.078 0.000 0.314 34 A C -0.427 176.921 177.584 -0.393 0.000 1.164 34 A CA -0.557 51.093 52.037 -0.645 0.000 0.822 34 A CB 0.695 19.219 19.000 -0.793 0.000 1.130 34 A HN 0.566 nan 8.150 nan 0.000 0.496 35 L N 3.422 124.380 121.223 -0.441 0.000 2.276 35 L HA 0.552 4.939 4.340 0.078 0.000 0.286 35 L C -0.865 175.880 176.870 -0.208 0.000 1.024 35 L CA -0.110 54.590 54.840 -0.233 0.000 0.826 35 L CB 0.480 42.434 42.059 -0.175 0.000 1.211 35 L HN 0.559 nan 8.230 nan 0.000 0.422 36 I N 6.157 126.651 120.570 -0.127 0.000 2.301 36 I HA 0.269 4.486 4.170 0.078 0.000 0.292 36 I C -0.479 175.623 176.117 -0.024 0.000 1.046 36 I CA -0.608 60.642 61.300 -0.085 0.000 1.282 36 I CB 1.225 39.185 38.000 -0.066 0.000 1.409 36 I HN 0.274 nan 8.210 nan 0.000 0.484 37 V N 6.378 126.286 119.914 -0.011 0.000 2.370 37 V HA 0.560 4.726 4.120 0.078 0.000 0.279 37 V C 0.226 176.296 176.094 -0.040 0.000 1.029 37 V CA -0.066 62.253 62.300 0.031 0.000 0.870 37 V CB 1.133 32.999 31.823 0.072 0.000 0.984 37 V HN 0.949 nan 8.190 nan 0.000 0.451 38 S N 2.671 118.306 115.700 -0.109 0.000 2.727 38 S HA 0.580 5.097 4.470 0.078 0.000 0.278 38 S C -1.142 173.334 174.600 -0.206 0.000 1.186 38 S CA -1.074 57.046 58.200 -0.133 0.000 0.836 38 S CB 1.590 64.731 63.200 -0.098 0.000 1.186 38 S HN 0.514 nan 8.310 nan 0.000 0.499 39 D N 0.537 120.840 120.400 -0.162 0.000 2.447 39 D HA 0.691 5.378 4.640 0.078 0.000 0.265 39 D C 1.304 177.441 176.300 -0.273 0.000 1.250 39 D CA -0.061 53.822 54.000 -0.196 0.000 1.046 39 D CB 0.249 41.007 40.800 -0.071 0.000 1.095 39 D HN 0.706 nan 8.370 nan 0.000 0.555 40 A N -0.620 121.935 122.820 -0.442 0.000 1.975 40 A HA 0.019 4.386 4.320 0.078 0.000 0.215 40 A C 1.550 178.875 177.584 -0.432 0.000 1.170 40 A CA 0.610 52.339 52.037 -0.513 0.000 0.656 40 A CB -0.581 17.992 19.000 -0.713 0.000 0.821 40 A HN 0.462 nan 8.150 nan 0.000 0.449 41 F N -0.934 118.982 119.950 -0.058 0.000 2.456 41 F HA 0.051 4.623 4.527 0.075 0.000 0.298 41 F C 2.261 178.038 175.800 -0.038 0.000 1.104 41 F CA 0.569 58.544 58.000 -0.041 0.000 1.435 41 F CB -0.372 38.608 39.000 -0.033 0.000 1.078 41 F HN 0.089 nan 8.300 nan 0.000 0.546 42 M N -0.273 119.371 119.600 0.074 0.000 2.288 42 M HA -0.091 4.436 4.480 0.078 0.000 0.266 42 M C 1.886 178.187 176.300 0.002 0.000 1.072 42 M CA 1.027 56.348 55.300 0.035 0.000 1.132 42 M CB -1.010 31.590 32.600 -0.000 0.000 1.386 42 M HN 0.168 nan 8.290 nan 0.000 0.432 43 N N 0.934 119.611 118.700 -0.038 0.000 2.171 43 N HA -0.139 4.648 4.740 0.078 0.000 0.184 43 N C 1.598 177.095 175.510 -0.021 0.000 1.021 43 N CA 1.332 54.355 53.050 -0.045 0.000 0.854 43 N CB -0.044 38.391 38.487 -0.086 0.000 0.994 43 N HN 0.294 nan 8.380 nan 0.000 0.426 44 K N 0.087 120.480 120.400 -0.011 0.000 2.025 44 K HA -0.068 4.299 4.320 0.078 0.000 0.207 44 K C 1.667 178.286 176.600 0.032 0.000 1.049 44 K CA 1.661 57.957 56.287 0.015 0.000 0.933 44 K CB -0.307 32.219 32.500 0.043 0.000 0.714 44 K HN 0.288 nan 8.250 nan 0.000 0.438 45 S N -0.840 114.890 115.700 0.049 0.000 2.537 45 S HA 0.021 4.537 4.470 0.078 0.000 0.240 45 S C 1.410 176.026 174.600 0.026 0.000 0.981 45 S CA 0.856 59.082 58.200 0.042 0.000 0.948 45 S CB -0.275 62.957 63.200 0.052 0.000 0.759 45 S HN 0.654 nan 8.310 nan 0.000 0.531 46 G N -0.025 108.786 108.800 0.018 0.000 2.195 46 G HA2 -0.315 3.692 3.960 0.078 0.000 0.246 46 G HA3 -0.315 3.692 3.960 0.078 0.000 0.246 46 G C 0.749 175.657 174.900 0.013 0.000 0.984 46 G CA 0.147 45.255 45.100 0.013 0.000 0.633 46 G HN 0.616 nan 8.290 nan 0.000 0.525 47 V N 0.593 120.516 119.914 0.015 0.000 2.407 47 V HA -0.200 3.966 4.120 0.078 0.000 0.248 47 V C 2.876 178.976 176.094 0.010 0.000 1.055 47 V CA 2.215 64.524 62.300 0.016 0.000 1.049 47 V CB -0.622 31.212 31.823 0.020 0.000 0.662 47 V HN 0.386 nan 8.190 nan 0.000 0.455 48 V N 0.081 119.996 119.914 0.001 0.000 2.261 48 V HA -0.291 3.875 4.120 0.078 0.000 0.246 48 V C 2.468 178.563 176.094 0.000 0.000 1.047 48 V CA 2.231 64.528 62.300 -0.006 0.000 1.015 48 V CB -0.746 31.065 31.823 -0.021 0.000 0.642 48 V HN 0.554 nan 8.190 nan 0.000 0.446 49 K N -0.156 120.245 120.400 0.002 0.000 2.044 49 K HA -0.321 4.046 4.320 0.078 0.000 0.210 49 K C 2.277 178.885 176.600 0.012 0.000 1.049 49 K CA 2.097 58.388 56.287 0.006 0.000 0.927 49 K CB -0.360 32.144 32.500 0.006 0.000 0.713 49 K HN 0.487 nan 8.250 nan 0.000 0.443 50 Q N 0.970 120.778 119.800 0.014 0.000 2.133 50 Q HA -0.203 4.183 4.340 0.078 0.000 0.208 50 Q C 2.043 178.058 176.000 0.024 0.000 0.991 50 Q CA 1.824 57.638 55.803 0.019 0.000 0.867 50 Q CB 0.048 28.798 28.738 0.019 0.000 0.911 50 Q HN 0.182 nan 8.270 nan 0.000 0.417 51 V N 0.400 120.328 119.914 0.023 0.000 2.379 51 V HA -0.182 3.985 4.120 0.078 0.000 0.245 51 V C 2.323 178.437 176.094 0.033 0.000 1.044 51 V CA 1.526 63.844 62.300 0.030 0.000 1.036 51 V CB -0.989 30.849 31.823 0.025 0.000 0.664 51 V HN 0.488 nan 8.190 nan 0.000 0.453 52 A N 0.084 122.917 122.820 0.021 0.000 1.940 52 A HA -0.259 4.107 4.320 0.078 0.000 0.219 52 A C 1.975 179.579 177.584 0.032 0.000 1.176 52 A CA 2.114 54.164 52.037 0.022 0.000 0.631 52 A CB -0.558 18.448 19.000 0.010 0.000 0.814 52 A HN 0.557 nan 8.150 nan 0.000 0.446 53 D N -0.032 120.385 120.400 0.028 0.000 2.123 53 D HA -0.066 4.620 4.640 0.078 0.000 0.200 53 D C 1.971 178.293 176.300 0.036 0.000 0.976 53 D CA 0.894 54.911 54.000 0.029 0.000 0.831 53 D CB -0.369 40.445 40.800 0.023 0.000 0.974 53 D HN 0.440 nan 8.370 nan 0.000 0.469 54 L N 0.481 121.728 121.223 0.039 0.000 2.079 54 L HA -0.150 4.236 4.340 0.078 0.000 0.210 54 L C 2.545 179.450 176.870 0.059 0.000 1.081 54 L CA 0.610 55.477 54.840 0.045 0.000 0.752 54 L CB -0.274 41.813 42.059 0.046 0.000 0.896 54 L HN 0.031 nan 8.230 nan 0.000 0.433 55 L N -0.612 120.654 121.223 0.072 0.000 2.093 55 L HA -0.213 4.173 4.340 0.078 0.000 0.208 55 L C 2.626 179.547 176.870 0.084 0.000 1.085 55 L CA 1.277 56.178 54.840 0.101 0.000 0.755 55 L CB -0.371 41.761 42.059 0.121 0.000 0.904 55 L HN 0.194 nan 8.230 nan 0.000 0.435 56 K N -0.014 120.423 120.400 0.062 0.000 2.057 56 K HA -0.153 4.214 4.320 0.078 0.000 0.207 56 K C 2.187 178.814 176.600 0.044 0.000 1.049 56 K CA 1.323 57.641 56.287 0.051 0.000 0.931 56 K CB -0.262 32.261 32.500 0.038 0.000 0.714 56 K HN 0.277 nan 8.250 nan 0.000 0.440 57 A N 1.196 124.040 122.820 0.040 0.000 2.024 57 A HA -0.171 4.195 4.320 0.078 0.000 0.220 57 A C 1.557 179.161 177.584 0.033 0.000 1.164 57 A CA 1.378 53.434 52.037 0.032 0.000 0.643 57 A CB -0.125 18.893 19.000 0.029 0.000 0.806 57 A HN 0.229 nan 8.150 nan 0.000 0.451 58 Q N -1.221 118.606 119.800 0.044 0.000 2.212 58 Q HA 0.267 4.654 4.340 0.078 0.000 0.213 58 Q C 0.937 176.963 176.000 0.044 0.000 0.874 58 Q CA 0.503 56.330 55.803 0.040 0.000 0.965 58 Q CB -0.226 28.542 28.738 0.049 0.000 1.074 58 Q HN 0.918 nan 8.270 nan 0.000 0.473 59 G N 1.490 110.317 108.800 0.046 0.000 2.179 59 G HA2 -0.271 3.735 3.960 0.078 0.000 0.257 59 G HA3 -0.271 3.735 3.960 0.078 0.000 0.257 59 G C 0.070 175.014 174.900 0.073 0.000 1.010 59 G CA 0.113 45.242 45.100 0.048 0.000 0.736 59 G HN 0.391 nan 8.290 nan 0.000 0.513 60 I N 0.360 120.990 120.570 0.100 0.000 2.389 60 I HA 0.299 4.516 4.170 0.078 0.000 0.288 60 I C 0.269 176.462 176.117 0.127 0.000 0.999 60 I CA -1.053 60.340 61.300 0.154 0.000 1.129 60 I CB 1.532 39.677 38.000 0.242 0.000 1.288 60 I HN 0.113 nan 8.210 nan 0.000 0.444 61 N N 3.907 122.674 118.700 0.112 0.000 2.413 61 N HA 0.573 5.360 4.740 0.078 0.000 0.266 61 N C -0.849 174.694 175.510 0.055 0.000 1.238 61 N CA -0.167 52.925 53.050 0.070 0.000 0.972 61 N CB 1.186 39.706 38.487 0.054 0.000 1.210 61 N HN 0.696 nan 8.380 nan 0.000 0.547 62 S N -0.934 114.777 115.700 0.018 0.000 2.547 62 S HA 0.833 5.349 4.470 0.078 0.000 0.270 62 S C -1.484 173.101 174.600 -0.025 0.000 1.150 62 S CA -0.930 57.256 58.200 -0.024 0.000 0.850 62 S CB 0.866 64.044 63.200 -0.037 0.000 1.118 62 S HN 0.752 nan 8.310 nan 0.000 0.461 63 A N 1.106 123.899 122.820 -0.045 0.000 2.380 63 A HA 0.916 5.283 4.320 0.078 0.000 0.315 63 A C -0.891 176.677 177.584 -0.027 0.000 1.101 63 A CA -0.896 51.124 52.037 -0.027 0.000 0.771 63 A CB 1.580 20.565 19.000 -0.026 0.000 1.287 63 A HN 1.261 nan 8.150 nan 0.000 0.436 64 V N 0.758 120.671 119.914 -0.002 0.000 2.769 64 V HA 0.497 4.664 4.120 0.078 0.000 0.312 64 V C -1.366 174.774 176.094 0.076 0.000 1.061 64 V CA -0.449 61.857 62.300 0.010 0.000 0.931 64 V CB 1.752 33.565 31.823 -0.016 0.000 1.010 64 V HN 0.824 nan 8.190 nan 0.000 0.433 65 Y N 4.052 124.312 120.300 -0.066 0.000 2.402 65 Y HA 0.491 5.085 4.550 0.073 0.000 0.325 65 Y C 0.126 175.984 175.900 -0.069 0.000 1.009 65 Y CA -1.758 56.304 58.100 -0.064 0.000 1.278 65 Y CB 1.358 39.781 38.460 -0.062 0.000 1.105 65 Y HN 0.799 nan 8.280 nan 0.000 0.476 66 D N 1.797 121.908 120.400 -0.482 0.000 2.427 66 D HA 0.167 4.853 4.640 0.078 0.000 0.224 66 D C 1.367 177.276 176.300 -0.652 0.000 1.157 66 D CA 0.195 53.905 54.000 -0.483 0.000 0.828 66 D CB 0.079 40.713 40.800 -0.276 0.000 0.974 66 D HN 0.734 nan 8.370 nan 0.000 0.498 67 G N 0.008 108.073 108.800 -1.225 0.000 2.920 67 G HA2 0.090 4.097 3.960 0.078 0.000 0.208 67 G HA3 0.090 4.097 3.960 0.078 0.000 0.208 67 G C 0.508 175.124 174.900 -0.473 0.000 1.159 67 G CA -0.234 44.406 45.100 -0.767 0.000 0.784 67 G HN 0.219 nan 8.290 nan 0.000 0.535 68 V N 2.950 122.566 119.914 -0.497 0.000 2.493 68 V HA 0.119 4.285 4.120 0.078 0.000 0.292 68 V C 0.434 176.449 176.094 -0.131 0.000 1.016 68 V CA 0.264 62.456 62.300 -0.181 0.000 1.097 68 V CB 0.779 32.521 31.823 -0.134 0.000 0.947 68 V HN 0.192 nan 8.190 nan 0.000 0.479 69 M N 7.237 126.802 119.600 -0.058 0.000 2.573 69 M HA 0.478 5.005 4.480 0.078 0.000 0.309 69 M C -2.308 173.990 176.300 -0.004 0.000 1.202 69 M CA -2.679 52.602 55.300 -0.032 0.000 0.975 69 M CB 1.379 33.972 32.600 -0.013 0.000 1.600 69 M HN 0.309 nan 8.290 nan 0.000 0.479 70 P HA 0.012 nan 4.420 nan 0.000 0.266 70 P C -0.457 176.850 177.300 0.012 0.000 1.195 70 P CA 0.141 63.256 63.100 0.026 0.000 0.768 70 P CB 0.113 31.841 31.700 0.047 0.000 0.838 71 N N 1.345 120.045 118.700 0.001 0.000 2.469 71 N HA -0.095 4.692 4.740 0.078 0.000 0.283 71 N C -2.518 172.987 175.510 -0.008 0.000 1.326 71 N CA -0.066 52.974 53.050 -0.015 0.000 0.646 71 N CB -1.460 37.017 38.487 -0.017 0.000 0.894 71 N HN 0.253 nan 8.380 nan 0.000 0.533 72 P HA 0.027 nan 4.420 nan 0.000 0.264 72 P C -0.131 177.176 177.300 0.011 0.000 1.179 72 P CA 0.353 63.459 63.100 0.010 0.000 0.763 72 P CB 0.549 32.259 31.700 0.015 0.000 0.806 73 T N -1.687 112.881 114.554 0.023 0.000 2.930 73 T HA 0.315 4.712 4.350 0.078 0.000 0.290 73 T C 0.918 175.630 174.700 0.020 0.000 1.052 73 T CA -0.764 61.346 62.100 0.018 0.000 1.017 73 T CB 0.828 69.709 68.868 0.021 0.000 1.137 73 T HN -0.031 nan 8.240 nan 0.000 0.511 74 V N 1.580 121.499 119.914 0.008 0.000 2.515 74 V HA -0.137 4.029 4.120 0.078 0.000 0.250 74 V C 3.128 179.222 176.094 -0.001 0.000 1.058 74 V CA 2.433 64.735 62.300 0.004 0.000 1.064 74 V CB -1.397 30.423 31.823 -0.004 0.000 0.675 74 V HN 1.147 nan 8.190 nan 0.000 0.461 75 T N -0.897 113.658 114.554 0.003 0.000 2.833 75 T HA -0.163 4.234 4.350 0.078 0.000 0.269 75 T C 1.933 176.640 174.700 0.011 0.000 1.054 75 T CA 1.474 63.575 62.100 0.001 0.000 1.135 75 T CB -0.457 68.417 68.868 0.009 0.000 0.869 75 T HN 0.464 nan 8.240 nan 0.000 0.466 76 A N 1.291 124.141 122.820 0.049 0.000 1.877 76 A HA 0.075 4.442 4.320 0.078 0.000 0.216 76 A C 2.654 180.237 177.584 -0.002 0.000 1.186 76 A CA 1.540 53.652 52.037 0.125 0.000 0.620 76 A CB -1.146 17.956 19.000 0.170 0.000 0.822 76 A HN 0.400 nan 8.150 nan 0.000 0.443 77 V N 0.193 120.103 119.914 -0.008 0.000 2.392 77 V HA -0.269 3.898 4.120 0.078 0.000 0.249 77 V C 2.543 178.568 176.094 -0.114 0.000 1.059 77 V CA 1.984 64.254 62.300 -0.050 0.000 1.051 77 V CB -0.753 31.062 31.823 -0.012 0.000 0.658 77 V HN 0.554 nan 8.190 nan 0.000 0.455 78 L N -0.613 120.553 121.223 -0.095 0.000 2.072 78 L HA -0.146 4.241 4.340 0.078 0.000 0.205 78 L C 2.548 179.311 176.870 -0.179 0.000 1.079 78 L CA 1.510 56.288 54.840 -0.104 0.000 0.752 78 L CB -0.576 41.446 42.059 -0.062 0.000 0.906 78 L HN 0.359 nan 8.230 nan 0.000 0.436 79 E N 0.122 120.176 120.200 -0.245 0.000 2.051 79 E HA -0.170 4.227 4.350 0.078 0.000 0.192 79 E C 2.227 178.418 176.600 -0.682 0.000 0.991 79 E CA 1.140 57.315 56.400 -0.376 0.000 0.799 79 E CB -0.320 29.205 29.700 -0.291 0.000 0.748 79 E HN 0.539 nan 8.360 nan 0.000 0.449 80 G N 1.098 109.295 108.800 -1.005 0.000 2.422 80 G HA2 -0.221 3.786 3.960 0.078 0.000 0.218 80 G HA3 -0.221 3.786 3.960 0.078 0.000 0.218 80 G C 1.523 176.207 174.900 -0.361 0.000 1.140 80 G CA 0.221 44.807 45.100 -0.856 0.000 0.775 80 G HN 0.083 nan 8.290 nan 0.000 0.545 81 L N 0.374 121.438 121.223 -0.264 0.000 2.083 81 L HA 0.087 4.474 4.340 0.078 0.000 0.209 81 L C 2.585 179.378 176.870 -0.129 0.000 1.083 81 L CA 1.552 56.301 54.840 -0.152 0.000 0.752 81 L CB -0.244 41.750 42.059 -0.108 0.000 0.899 81 L HN 0.034 nan 8.230 nan 0.000 0.433 82 K N -0.056 120.255 120.400 -0.149 0.000 2.062 82 K HA -0.050 4.316 4.320 0.078 0.000 0.205 82 K C 2.097 178.639 176.600 -0.097 0.000 1.051 82 K CA 1.468 57.691 56.287 -0.105 0.000 0.941 82 K CB -0.305 32.135 32.500 -0.100 0.000 0.719 82 K HN 0.369 nan 8.250 nan 0.000 0.440 83 I N 1.223 121.715 120.570 -0.130 0.000 2.226 83 I HA -0.294 3.923 4.170 0.078 0.000 0.245 83 I C 2.477 178.551 176.117 -0.073 0.000 1.100 83 I CA 0.802 62.049 61.300 -0.089 0.000 1.374 83 I CB -0.218 37.728 38.000 -0.089 0.000 1.057 83 I HN 0.135 nan 8.210 nan 0.000 0.413 84 L N 0.749 121.918 121.223 -0.090 0.000 2.083 84 L HA -0.252 4.134 4.340 0.078 0.000 0.209 84 L C 2.534 179.374 176.870 -0.050 0.000 1.083 84 L CA 1.584 56.381 54.840 -0.072 0.000 0.752 84 L CB -0.176 41.834 42.059 -0.081 0.000 0.899 84 L HN 0.097 nan 8.230 nan 0.000 0.433 85 K N 0.272 120.642 120.400 -0.050 0.000 2.001 85 K HA -0.169 4.198 4.320 0.078 0.000 0.208 85 K C 1.663 178.248 176.600 -0.025 0.000 1.048 85 K CA 1.865 58.132 56.287 -0.034 0.000 0.932 85 K CB -0.235 32.244 32.500 -0.035 0.000 0.715 85 K HN 0.333 nan 8.250 nan 0.000 0.437 86 D N 0.035 120.418 120.400 -0.028 0.000 2.310 86 D HA -0.093 4.593 4.640 0.078 0.000 0.212 86 D C 0.748 177.039 176.300 -0.013 0.000 0.965 86 D CA 0.809 54.797 54.000 -0.019 0.000 0.879 86 D CB -0.007 40.781 40.800 -0.020 0.000 0.921 86 D HN 0.279 nan 8.370 nan 0.000 0.510 87 N N 0.420 119.110 118.700 -0.017 0.000 2.184 87 N HA -0.054 4.733 4.740 0.078 0.000 0.206 87 N C -0.028 175.481 175.510 -0.003 0.000 1.151 87 N CA -0.088 52.956 53.050 -0.010 0.000 0.878 87 N CB 0.487 38.963 38.487 -0.018 0.000 1.014 87 N HN 0.001 nan 8.380 nan 0.000 0.512 88 N N 1.953 120.650 118.700 -0.005 0.000 2.705 88 N HA -0.149 4.638 4.740 0.078 0.000 0.255 88 N C -1.065 174.454 175.510 0.015 0.000 1.008 88 N CA 0.349 53.403 53.050 0.006 0.000 0.742 88 N CB -1.010 37.487 38.487 0.016 0.000 0.906 88 N HN 0.069 nan 8.380 nan 0.000 0.541 89 S N 0.770 116.466 115.700 -0.007 0.000 2.549 89 S HA 0.012 4.529 4.470 0.078 0.000 0.286 89 S C 1.157 175.772 174.600 0.025 0.000 1.314 89 S CA 0.042 58.234 58.200 -0.014 0.000 1.062 89 S CB 0.915 64.065 63.200 -0.082 0.000 0.865 89 S HN 0.438 nan 8.310 nan 0.000 0.498 90 D N 0.499 120.960 120.400 0.102 0.000 2.363 90 D HA 0.231 4.918 4.640 0.078 0.000 0.214 90 D C -0.022 176.373 176.300 0.158 0.000 1.093 90 D CA -0.253 53.848 54.000 0.168 0.000 0.837 90 D CB -0.331 40.631 40.800 0.269 0.000 0.948 90 D HN 0.438 nan 8.370 nan 0.000 0.507 91 F N -1.739 118.065 119.950 -0.243 0.000 2.765 91 F HA 0.537 5.082 4.527 0.030 0.000 0.313 91 F C -2.348 173.304 175.800 -0.247 0.000 1.136 91 F CA -1.511 56.246 58.000 -0.404 0.000 0.952 91 F CB 0.585 38.966 39.000 -1.032 0.000 1.268 91 F HN -0.247 nan 8.300 nan 0.000 0.441 92 V N 3.508 123.243 119.914 -0.298 0.000 2.667 92 V HA 0.647 4.813 4.120 0.078 0.000 0.308 92 V C -0.279 175.672 176.094 -0.237 0.000 1.048 92 V CA -0.796 61.316 62.300 -0.313 0.000 0.928 92 V CB 1.919 33.660 31.823 -0.136 0.000 1.004 92 V HN 0.762 nan 8.190 nan 0.000 0.444 93 I N 3.113 123.546 120.570 -0.228 0.000 2.468 93 I HA 0.372 4.589 4.170 0.078 0.000 0.285 93 I C 0.019 176.122 176.117 -0.023 0.000 1.039 93 I CA -0.253 60.993 61.300 -0.090 0.000 1.074 93 I CB 2.206 40.140 38.000 -0.110 0.000 1.228 93 I HN 0.724 nan 8.210 nan 0.000 0.436 94 S N 6.869 122.603 115.700 0.056 0.000 2.554 94 S HA 0.731 5.247 4.470 0.078 0.000 0.278 94 S C -0.787 173.871 174.600 0.096 0.000 1.242 94 S CA -0.660 57.594 58.200 0.091 0.000 1.051 94 S CB 2.065 65.404 63.200 0.231 0.000 0.986 94 S HN 0.478 nan 8.310 nan 0.000 0.502 95 L N 2.733 123.960 121.223 0.007 0.000 2.446 95 L HA 0.813 5.200 4.340 0.078 0.000 0.268 95 L C 0.113 176.941 176.870 -0.069 0.000 0.975 95 L CA 1.047 55.890 54.840 0.006 0.000 0.848 95 L CB 0.891 42.950 42.059 0.002 0.000 1.225 95 L HN 1.253 nan 8.230 nan 0.000 0.410 96 G N 2.517 111.274 108.800 -0.072 0.000 2.288 96 G HA2 0.333 4.340 3.960 0.078 0.000 0.227 96 G HA3 0.333 4.340 3.960 0.078 0.000 0.227 96 G C -0.337 174.480 174.900 -0.138 0.000 1.339 96 G CA -0.158 44.882 45.100 -0.100 0.000 1.057 96 G HN 0.940 nan 8.290 nan 0.000 0.470 97 G N -0.989 107.735 108.800 -0.127 0.000 2.574 97 G HA2 0.573 4.579 3.960 0.078 0.000 0.248 97 G HA3 0.573 4.579 3.960 0.078 0.000 0.248 97 G C 1.526 176.355 174.900 -0.118 0.000 1.422 97 G CA 0.810 45.899 45.100 -0.017 0.000 1.051 97 G HN 1.787 nan 8.290 nan 0.000 0.560 98 G N -0.192 108.670 108.800 0.105 0.000 2.469 98 G HA2 -0.208 3.799 3.960 0.078 0.000 0.219 98 G HA3 -0.208 3.799 3.960 0.078 0.000 0.219 98 G C 2.061 176.983 174.900 0.037 0.000 1.150 98 G CA 1.818 47.014 45.100 0.160 0.000 0.763 98 G HN 0.522 nan 8.290 nan 0.000 0.561 99 S N 1.917 117.605 115.700 -0.020 0.000 2.359 99 S HA -0.107 4.409 4.470 0.078 0.000 0.222 99 S C 0.280 174.846 174.600 -0.057 0.000 1.038 99 S CA 1.788 59.971 58.200 -0.028 0.000 1.051 99 S CB -1.120 62.065 63.200 -0.024 0.000 0.944 99 S HN 0.321 nan 8.310 nan 0.000 0.433 100 P HA -0.113 nan 4.420 nan 0.000 0.216 100 P C 1.163 178.415 177.300 -0.080 0.000 1.150 100 P CA 1.181 64.192 63.100 -0.148 0.000 0.837 100 P CB -0.147 31.408 31.700 -0.241 0.000 0.786 101 H N -0.402 118.689 119.070 0.036 0.000 2.293 101 H HA -0.104 4.494 4.556 0.069 0.000 0.300 101 H C 1.612 176.958 175.328 0.030 0.000 1.082 101 H CA 1.412 57.481 56.048 0.035 0.000 1.308 101 H CB -1.166 28.625 29.762 0.048 0.000 1.375 101 H HN 0.203 nan 8.280 nan 0.000 0.495 102 D N 0.073 120.565 120.400 0.152 0.000 2.144 102 D HA -0.128 4.559 4.640 0.078 0.000 0.199 102 D C 2.397 178.735 176.300 0.063 0.000 0.984 102 D CA 0.688 54.743 54.000 0.092 0.000 0.834 102 D CB -0.602 40.239 40.800 0.068 0.000 0.955 102 D HN 0.263 nan 8.370 nan 0.000 0.465 103 C N 1.160 120.495 119.300 0.058 0.000 2.432 103 C HA -0.020 4.487 4.460 0.078 0.000 0.277 103 C C 2.972 177.992 174.990 0.050 0.000 1.249 103 C CA 1.309 60.361 59.018 0.058 0.000 1.725 103 C CB -0.987 26.802 27.740 0.082 0.000 2.028 103 C HN 0.351 nan 8.230 nan 0.000 0.477 104 A N 0.216 123.071 122.820 0.057 0.000 1.902 104 A HA -0.192 4.175 4.320 0.078 0.000 0.217 104 A C 2.185 179.781 177.584 0.020 0.000 1.181 104 A CA 1.909 53.969 52.037 0.039 0.000 0.623 104 A CB -0.614 18.419 19.000 0.055 0.000 0.818 104 A HN 0.761 nan 8.150 nan 0.000 0.443 105 K N -0.342 120.079 120.400 0.034 0.000 2.063 105 K HA -0.131 4.235 4.320 0.078 0.000 0.208 105 K C 2.315 178.907 176.600 -0.014 0.000 1.048 105 K CA 1.294 57.587 56.287 0.010 0.000 0.928 105 K CB -0.343 32.169 32.500 0.020 0.000 0.713 105 K HN 0.462 nan 8.250 nan 0.000 0.442 106 A N 1.374 124.193 122.820 -0.002 0.000 1.873 106 A HA -0.125 4.241 4.320 0.078 0.000 0.215 106 A C 2.135 179.700 177.584 -0.032 0.000 1.186 106 A CA 1.201 53.231 52.037 -0.012 0.000 0.616 106 A CB -0.567 18.442 19.000 0.014 0.000 0.823 106 A HN 0.168 nan 8.150 nan 0.000 0.442 107 I N -0.053 120.501 120.570 -0.027 0.000 2.163 107 I HA -0.321 3.896 4.170 0.078 0.000 0.243 107 I C 2.934 179.017 176.117 -0.056 0.000 1.085 107 I CA 1.284 62.556 61.300 -0.047 0.000 1.347 107 I CB -0.350 37.618 38.000 -0.053 0.000 1.044 107 I HN 0.355 nan 8.210 nan 0.000 0.408 108 A N 0.226 123.015 122.820 -0.053 0.000 2.015 108 A HA -0.168 4.198 4.320 0.078 0.000 0.219 108 A C 2.207 179.742 177.584 -0.082 0.000 1.163 108 A CA 1.352 53.354 52.037 -0.058 0.000 0.646 108 A CB -0.551 18.423 19.000 -0.043 0.000 0.806 108 A HN 0.391 nan 8.150 nan 0.000 0.448 109 L N -0.499 120.658 121.223 -0.110 0.000 2.068 109 L HA 0.003 4.390 4.340 0.078 0.000 0.204 109 L C 2.284 179.007 176.870 -0.245 0.000 1.076 109 L CA 1.582 56.303 54.840 -0.199 0.000 0.753 109 L CB -0.320 41.584 42.059 -0.258 0.000 0.910 109 L HN 0.117 nan 8.230 nan 0.000 0.439 110 V N 0.198 120.014 119.914 -0.163 0.000 2.626 110 V HA -0.177 3.990 4.120 0.078 0.000 0.252 110 V C 2.686 178.758 176.094 -0.035 0.000 1.067 110 V CA 1.235 63.495 62.300 -0.065 0.000 1.081 110 V CB -1.264 30.570 31.823 0.019 0.000 0.686 110 V HN 0.553 nan 8.190 nan 0.000 0.468 111 A N 0.615 123.403 122.820 -0.053 0.000 2.067 111 A HA -0.140 4.226 4.320 0.078 0.000 0.219 111 A C 2.219 179.786 177.584 -0.028 0.000 1.158 111 A CA 2.110 54.125 52.037 -0.037 0.000 0.661 111 A CB -0.449 18.524 19.000 -0.044 0.000 0.801 111 A HN 0.642 nan 8.150 nan 0.000 0.452 112 T N -5.663 108.864 114.554 -0.045 0.000 3.004 112 T HA 0.200 4.597 4.350 0.078 0.000 0.266 112 T C 1.101 175.788 174.700 -0.022 0.000 0.986 112 T CA 0.160 62.240 62.100 -0.033 0.000 0.902 112 T CB 0.038 68.877 68.868 -0.048 0.000 1.118 112 T HN 0.298 nan 8.240 nan 0.000 0.522 113 N N 1.055 119.740 118.700 -0.025 0.000 2.765 113 N HA 0.368 5.155 4.740 0.078 0.000 0.230 113 N C 1.101 176.713 175.510 0.170 0.000 1.022 113 N CA 0.924 54.003 53.050 0.049 0.000 1.106 113 N CB 0.480 38.927 38.487 -0.067 0.000 1.527 113 N HN 0.474 nan 8.380 nan 0.000 0.507 114 G N -1.160 107.801 108.800 0.269 0.000 3.302 114 G HA2 0.478 4.485 3.960 0.078 0.000 0.170 114 G HA3 0.478 4.485 3.960 0.078 0.000 0.170 114 G C 0.237 175.230 174.900 0.155 0.000 1.119 114 G CA 0.414 45.660 45.100 0.244 0.000 0.826 114 G HN 0.352 nan 8.290 nan 0.000 0.646 115 G N -1.228 107.650 108.800 0.130 0.000 2.599 115 G HA2 0.339 4.345 3.960 0.078 0.000 0.196 115 G HA3 0.339 4.345 3.960 0.078 0.000 0.196 115 G C 0.178 175.122 174.900 0.072 0.000 1.148 115 G CA 0.052 45.197 45.100 0.075 0.000 0.809 115 G HN 0.441 nan 8.290 nan 0.000 0.764 116 E N 0.432 120.676 120.200 0.073 0.000 2.195 116 E HA 0.430 4.826 4.350 0.078 0.000 0.271 116 E C 0.737 177.399 176.600 0.103 0.000 0.923 116 E CA -0.743 55.686 56.400 0.048 0.000 0.790 116 E CB 2.988 32.682 29.700 -0.010 0.000 1.155 116 E HN -0.107 nan 8.360 nan 0.000 0.402 117 V N 2.906 122.880 119.914 0.100 0.000 2.343 117 V HA -0.283 3.883 4.120 0.078 0.000 0.247 117 V C 1.660 177.818 176.094 0.106 0.000 1.051 117 V CA 1.751 64.142 62.300 0.151 0.000 1.036 117 V CB -0.480 31.392 31.823 0.082 0.000 0.654 117 V HN 0.591 nan 8.190 nan 0.000 0.451 118 K N 0.763 121.174 120.400 0.018 0.000 2.127 118 K HA -0.221 4.146 4.320 0.078 0.000 0.208 118 K C 1.600 178.139 176.600 -0.101 0.000 1.047 118 K CA 1.876 58.148 56.287 -0.025 0.000 0.927 118 K CB -0.880 31.599 32.500 -0.035 0.000 0.716 118 K HN 0.487 nan 8.250 nan 0.000 0.450 119 D N -0.861 119.402 120.400 -0.228 0.000 2.271 119 D HA -0.169 4.518 4.640 0.078 0.000 0.207 119 D C 0.797 176.703 176.300 -0.656 0.000 0.983 119 D CA 1.145 54.854 54.000 -0.485 0.000 0.878 119 D CB -0.094 40.272 40.800 -0.723 0.000 0.920 119 D HN 0.385 nan 8.370 nan 0.000 0.479 120 Y N 0.010 120.314 120.300 0.007 0.000 2.467 120 Y HA 0.202 4.801 4.550 0.082 0.000 0.250 120 Y C 0.592 176.496 175.900 0.006 0.000 1.155 120 Y CA -0.538 57.567 58.100 0.009 0.000 1.249 120 Y CB -0.178 38.291 38.460 0.014 0.000 1.146 120 Y HN -0.130 nan 8.280 nan 0.000 0.524 121 E N 1.204 121.447 120.200 0.072 0.000 2.480 121 E HA 0.355 4.751 4.350 0.078 0.000 0.258 121 E C 0.695 177.319 176.600 0.041 0.000 0.984 121 E CA 1.030 57.462 56.400 0.053 0.000 0.930 121 E CB 0.079 29.792 29.700 0.023 0.000 0.936 121 E HN 0.479 nan 8.360 nan 0.000 0.466 122 G N 3.378 112.207 108.800 0.047 0.000 2.306 122 G HA2 -0.084 3.923 3.960 0.078 0.000 0.262 122 G HA3 -0.084 3.923 3.960 0.078 0.000 0.262 122 G C -0.631 174.293 174.900 0.040 0.000 1.263 122 G CA -0.430 44.693 45.100 0.038 0.000 1.088 122 G HN 0.882 nan 8.290 nan 0.000 0.489 123 I N -2.622 117.965 120.570 0.028 0.000 2.354 123 I HA 0.639 4.855 4.170 0.078 0.000 0.292 123 I C -0.223 175.894 176.117 0.000 0.000 0.989 123 I CA -0.434 60.872 61.300 0.011 0.000 1.188 123 I CB 1.702 39.710 38.000 0.013 0.000 1.342 123 I HN 0.500 nan 8.210 nan 0.000 0.457 124 D N 4.567 124.946 120.400 -0.035 0.000 2.704 124 D HA -0.157 4.529 4.640 0.078 0.000 0.232 124 D C 0.834 177.140 176.300 0.010 0.000 1.183 124 D CA 0.634 54.598 54.000 -0.059 0.000 0.647 124 D CB -0.200 40.555 40.800 -0.076 0.000 1.013 124 D HN 0.663 nan 8.370 nan 0.000 0.415 125 K N -0.323 120.124 120.400 0.079 0.000 2.116 125 K HA -0.036 4.330 4.320 0.078 0.000 0.203 125 K C 1.251 178.009 176.600 0.263 0.000 1.052 125 K CA 0.383 56.757 56.287 0.145 0.000 0.952 125 K CB -0.118 32.479 32.500 0.161 0.000 0.729 125 K HN 0.451 nan 8.250 nan 0.000 0.446 126 S N 1.446 117.337 115.700 0.319 0.000 2.549 126 S HA 0.098 4.615 4.470 0.078 0.000 0.286 126 S C 0.769 175.521 174.600 0.253 0.000 1.314 126 S CA -0.176 58.208 58.200 0.307 0.000 1.062 126 S CB 1.084 64.339 63.200 0.092 0.000 0.865 126 S HN 0.110 nan 8.310 nan 0.000 0.498 127 K N 1.312 121.856 120.400 0.241 0.000 2.323 127 K HA 0.138 4.504 4.320 0.078 0.000 0.197 127 K C -0.253 176.460 176.600 0.189 0.000 1.043 127 K CA 0.523 56.924 56.287 0.190 0.000 0.997 127 K CB 0.067 32.650 32.500 0.138 0.000 0.807 127 K HN 0.462 nan 8.250 nan 0.000 0.497 128 K N 0.426 120.898 120.400 0.120 0.000 2.328 128 K HA 0.336 4.703 4.320 0.078 0.000 0.246 128 K C -2.870 173.538 176.600 -0.319 0.000 0.955 128 K CA -2.430 53.832 56.287 -0.042 0.000 0.817 128 K CB 1.206 33.688 32.500 -0.030 0.000 1.208 128 K HN -0.286 nan 8.250 nan 0.000 0.432 129 P HA 0.040 nan 4.420 nan 0.000 0.268 129 P C -0.880 176.247 177.300 -0.288 0.000 1.208 129 P CA -0.123 62.577 63.100 -0.666 0.000 0.777 129 P CB 0.620 32.098 31.700 -0.370 0.000 0.875 130 A N 2.708 125.409 122.820 -0.199 0.000 2.346 130 A HA 0.286 4.653 4.320 0.078 0.000 0.252 130 A C -0.085 177.461 177.584 -0.064 0.000 1.089 130 A CA -0.300 51.671 52.037 -0.110 0.000 0.797 130 A CB -0.315 18.640 19.000 -0.075 0.000 1.047 130 A HN 0.576 nan 8.150 nan 0.000 0.494 131 L N 2.033 123.228 121.223 -0.046 0.000 2.485 131 L HA 0.250 4.637 4.340 0.078 0.000 0.275 131 L C -1.749 175.119 176.870 -0.004 0.000 1.207 131 L CA -1.030 53.801 54.840 -0.015 0.000 0.855 131 L CB -0.060 41.986 42.059 -0.022 0.000 1.114 131 L HN 0.482 nan 8.230 nan 0.000 0.485 132 P HA -0.033 nan 4.420 nan 0.000 0.261 132 P C -1.126 176.185 177.300 0.019 0.000 1.165 132 P CA 0.128 63.243 63.100 0.025 0.000 0.759 132 P CB 0.490 32.197 31.700 0.012 0.000 0.772 133 L N 4.327 125.580 121.223 0.050 0.000 2.408 133 L HA 0.645 5.031 4.340 0.078 0.000 0.268 133 L C -0.865 176.056 176.870 0.085 0.000 0.986 133 L CA -0.980 53.892 54.840 0.054 0.000 0.820 133 L CB 2.053 44.128 42.059 0.026 0.000 1.303 133 L HN 0.343 nan 8.230 nan 0.000 0.411 134 M N 3.819 123.480 119.600 0.102 0.000 2.243 134 M HA 0.581 5.108 4.480 0.078 0.000 0.324 134 M C -1.331 175.022 176.300 0.089 0.000 1.031 134 M CA -0.139 55.226 55.300 0.109 0.000 0.949 134 M CB 1.702 34.398 32.600 0.160 0.000 1.615 134 M HN 0.706 nan 8.290 nan 0.000 0.430 135 S N 6.341 122.083 115.700 0.070 0.000 2.474 135 S HA 0.555 5.071 4.470 0.078 0.000 0.321 135 S C -0.496 174.158 174.600 0.090 0.000 1.080 135 S CA -0.632 57.616 58.200 0.080 0.000 1.106 135 S CB 0.569 63.728 63.200 -0.069 0.000 0.984 135 S HN 0.677 nan 8.310 nan 0.000 0.464 136 I N 3.558 124.236 120.570 0.180 0.000 2.306 136 I HA 0.259 4.476 4.170 0.078 0.000 0.288 136 I C 0.140 176.412 176.117 0.258 0.000 1.036 136 I CA -0.638 60.755 61.300 0.156 0.000 1.221 136 I CB 0.573 38.639 38.000 0.109 0.000 1.385 136 I HN 0.423 nan 8.210 nan 0.000 0.472 137 N N 3.974 122.800 118.700 0.209 0.000 2.488 137 N HA 0.162 4.948 4.740 0.078 0.000 0.274 137 N C 0.790 176.402 175.510 0.170 0.000 1.111 137 N CA -0.059 53.156 53.050 0.275 0.000 0.974 137 N CB 1.024 39.628 38.487 0.194 0.000 1.089 137 N HN 0.666 nan 8.380 nan 0.000 0.465 138 T N -1.685 112.964 114.554 0.159 0.000 3.040 138 T HA 0.174 4.570 4.350 0.078 0.000 0.266 138 T C 0.434 175.188 174.700 0.090 0.000 1.005 138 T CA -0.004 62.154 62.100 0.097 0.000 0.906 138 T CB -0.526 68.382 68.868 0.066 0.000 1.082 138 T HN 0.512 nan 8.240 nan 0.000 0.531 139 T N -0.762 113.863 114.554 0.118 0.000 2.930 139 T HA 0.776 5.172 4.350 0.078 0.000 0.290 139 T C -0.529 174.246 174.700 0.124 0.000 1.052 139 T CA -0.701 61.462 62.100 0.106 0.000 1.017 139 T CB 1.930 70.861 68.868 0.106 0.000 1.137 139 T HN 0.271 nan 8.240 nan 0.000 0.511 140 A N 0.297 123.181 122.820 0.108 0.000 2.937 140 A HA 0.757 5.123 4.320 0.078 0.000 0.338 140 A C 0.969 178.630 177.584 0.127 0.000 1.273 140 A CA -0.080 52.028 52.037 0.119 0.000 0.937 140 A CB -0.831 18.227 19.000 0.096 0.000 1.133 140 A HN 1.614 nan 8.150 nan 0.000 0.491 141 G N -0.805 108.095 108.800 0.167 0.000 4.397 141 G HA2 -0.026 3.980 3.960 0.078 0.000 0.149 141 G HA3 -0.026 3.980 3.960 0.078 0.000 0.149 141 G C 0.956 176.027 174.900 0.286 0.000 0.854 141 G CA 0.830 46.032 45.100 0.170 0.000 0.842 141 G HN 0.347 nan 8.290 nan 0.000 0.432 142 T N 0.798 115.545 114.554 0.321 0.000 2.894 142 T HA 0.383 4.780 4.350 0.078 0.000 0.258 142 T C 2.024 176.997 174.700 0.455 0.000 1.043 142 T CA 2.111 64.466 62.100 0.425 0.000 1.141 142 T CB -0.225 68.841 68.868 0.332 0.000 0.873 142 T HN 1.536 nan 8.240 nan 0.000 0.449 143 A N 0.502 123.507 122.820 0.309 0.000 2.979 143 A HA -0.231 4.135 4.320 0.078 0.000 0.260 143 A C 1.733 179.352 177.584 0.058 0.000 1.282 143 A CA 1.341 53.476 52.037 0.164 0.000 0.971 143 A CB -2.427 16.668 19.000 0.158 0.000 1.124 143 A HN 0.457 nan 8.150 nan 0.000 0.826 144 S N 0.305 116.085 115.700 0.133 0.000 2.442 144 S HA -0.143 4.374 4.470 0.078 0.000 0.236 144 S C 1.782 176.278 174.600 -0.173 0.000 1.007 144 S CA 1.216 59.459 58.200 0.073 0.000 0.965 144 S CB -0.267 63.084 63.200 0.253 0.000 0.773 144 S HN 0.970 nan 8.310 nan 0.000 0.504 145 E N 1.461 121.434 120.200 -0.378 0.000 2.409 145 E HA -0.146 4.251 4.350 0.078 0.000 0.198 145 E C 1.242 177.740 176.600 -0.170 0.000 1.024 145 E CA 0.793 56.921 56.400 -0.452 0.000 0.861 145 E CB -0.328 29.139 29.700 -0.389 0.000 0.788 145 E HN 0.710 nan 8.360 nan 0.000 0.521 146 M N -0.364 119.139 119.600 -0.162 0.000 2.289 146 M HA 0.249 4.775 4.480 0.078 0.000 0.335 146 M C 0.301 176.417 176.300 -0.307 0.000 0.961 146 M CA -0.141 55.050 55.300 -0.182 0.000 1.018 146 M CB 0.518 32.991 32.600 -0.212 0.000 1.678 146 M HN -0.097 nan 8.290 nan 0.000 0.589 147 T N -0.189 114.178 114.554 -0.312 0.000 2.899 147 T HA 0.606 5.003 4.350 0.078 0.000 0.284 147 T C 0.649 175.083 174.700 -0.443 0.000 1.004 147 T CA -0.630 61.199 62.100 -0.453 0.000 1.043 147 T CB 1.171 69.844 68.868 -0.324 0.000 1.013 147 T HN 0.510 nan 8.240 nan 0.000 0.518 148 R N -0.263 119.801 120.500 -0.726 0.000 2.480 148 R HA 0.397 4.784 4.340 0.078 0.000 0.277 148 R C -0.941 175.052 176.300 -0.511 0.000 1.008 148 R CA -0.496 55.234 56.100 -0.616 0.000 1.090 148 R CB -1.064 28.747 30.300 -0.816 0.000 1.234 148 R HN 0.441 nan 8.270 nan 0.000 0.549 149 F N -0.205 119.642 119.950 -0.173 0.000 2.425 149 F HA 0.528 5.102 4.527 0.078 0.000 0.331 149 F C 0.140 175.904 175.800 -0.059 0.000 1.085 149 F CA -2.123 55.815 58.000 -0.103 0.000 1.028 149 F CB 1.602 40.568 39.000 -0.057 0.000 1.177 149 F HN 0.009 nan 8.300 nan 0.000 0.487 150 C N 5.721 125.124 119.300 0.172 0.000 2.679 150 C HA 0.674 5.181 4.460 0.078 0.000 0.354 150 C C -0.808 174.221 174.990 0.065 0.000 1.067 150 C CA -0.705 58.368 59.018 0.092 0.000 1.317 150 C CB -1.005 26.767 27.740 0.053 0.000 1.843 150 C HN 0.685 nan 8.230 nan 0.000 0.459 151 I N 6.815 127.408 120.570 0.038 0.000 2.339 151 I HA 0.532 4.749 4.170 0.078 0.000 0.290 151 I C -0.362 175.750 176.117 -0.007 0.000 0.994 151 I CA -0.317 60.980 61.300 -0.006 0.000 1.191 151 I CB 1.295 39.257 38.000 -0.063 0.000 1.343 151 I HN 0.486 nan 8.210 nan 0.000 0.458 152 I N 5.113 125.681 120.570 -0.003 0.000 2.478 152 I HA 0.241 4.457 4.170 0.078 0.000 0.287 152 I C -0.255 175.858 176.117 -0.007 0.000 1.042 152 I CA -0.385 60.916 61.300 0.001 0.000 1.067 152 I CB 2.281 40.291 38.000 0.017 0.000 1.233 152 I HN 0.458 nan 8.210 nan 0.000 0.431 153 T N 3.713 118.260 114.554 -0.012 0.000 2.749 153 T HA 0.224 4.621 4.350 0.078 0.000 0.295 153 T C -0.440 174.257 174.700 -0.005 0.000 0.936 153 T CA -0.359 61.735 62.100 -0.011 0.000 1.060 153 T CB 0.309 69.169 68.868 -0.013 0.000 0.904 153 T HN 0.631 nan 8.240 nan 0.000 0.500 154 D N 2.543 122.936 120.400 -0.012 0.000 2.373 154 D HA 0.270 4.957 4.640 0.078 0.000 0.227 154 D C 1.006 177.265 176.300 -0.068 0.000 1.091 154 D CA -0.737 53.245 54.000 -0.031 0.000 0.840 154 D CB 1.020 41.801 40.800 -0.032 0.000 1.060 154 D HN 0.126 nan 8.370 nan 0.000 0.502 155 E N 2.093 122.248 120.200 -0.076 0.000 2.171 155 E HA -0.172 4.224 4.350 0.078 0.000 0.197 155 E C 1.888 178.206 176.600 -0.470 0.000 0.997 155 E CA 0.572 56.878 56.400 -0.158 0.000 0.810 155 E CB -0.389 29.272 29.700 -0.064 0.000 0.738 155 E HN 0.511 nan 8.360 nan 0.000 0.467 156 V N 1.513 121.258 119.914 -0.282 0.000 2.235 156 V HA -0.314 3.853 4.120 0.078 0.000 0.244 156 V C 2.183 178.065 176.094 -0.353 0.000 1.036 156 V CA 2.481 64.618 62.300 -0.272 0.000 1.001 156 V CB -0.496 31.248 31.823 -0.131 0.000 0.643 156 V HN 0.244 nan 8.190 nan 0.000 0.463 157 R N -1.261 119.128 120.500 -0.184 0.000 2.339 157 R HA 0.030 4.417 4.340 0.078 0.000 0.199 157 R C 0.320 176.622 176.300 0.002 0.000 1.018 157 R CA 0.262 56.316 56.100 -0.077 0.000 1.036 157 R CB -0.320 29.967 30.300 -0.021 0.000 0.899 157 R HN 0.621 nan 8.270 nan 0.000 0.473 158 H N -1.028 118.048 119.070 0.010 0.000 2.677 158 H HA -0.119 4.483 4.556 0.077 0.000 0.321 158 H C -0.999 174.335 175.328 0.010 0.000 1.171 158 H CA 0.691 56.744 56.048 0.008 0.000 1.139 158 H CB -1.864 27.909 29.762 0.020 0.000 1.515 158 H HN -0.023 nan 8.280 nan 0.000 0.423 159 V N 0.768 120.725 119.914 0.072 0.000 2.709 159 V HA 0.247 4.414 4.120 0.078 0.000 0.308 159 V C 0.460 176.563 176.094 0.014 0.000 1.062 159 V CA -0.994 61.336 62.300 0.049 0.000 0.901 159 V CB 2.678 34.527 31.823 0.043 0.000 1.003 159 V HN 0.165 nan 8.190 nan 0.000 0.425 160 K N 5.027 125.426 120.400 -0.002 0.000 2.266 160 K HA 0.543 4.909 4.320 0.078 0.000 0.274 160 K C -0.500 176.091 176.600 -0.015 0.000 1.090 160 K CA -0.190 56.082 56.287 -0.026 0.000 0.925 160 K CB 0.894 33.352 32.500 -0.069 0.000 1.225 160 K HN 0.600 nan 8.250 nan 0.000 0.458 161 M N 2.025 121.623 119.600 -0.004 0.000 2.238 161 M HA 0.179 4.705 4.480 0.078 0.000 0.347 161 M C 0.160 176.465 176.300 0.009 0.000 1.173 161 M CA -0.077 55.228 55.300 0.008 0.000 1.147 161 M CB 0.947 33.557 32.600 0.017 0.000 1.547 161 M HN 0.550 nan 8.290 nan 0.000 0.455 162 A N 4.913 127.744 122.820 0.017 0.000 2.273 162 A HA 0.684 5.050 4.320 0.078 0.000 0.315 162 A C -0.528 177.088 177.584 0.053 0.000 1.256 162 A CA -0.675 51.377 52.037 0.024 0.000 0.851 162 A CB 0.302 19.305 19.000 0.005 0.000 1.172 162 A HN 0.889 nan 8.150 nan 0.000 0.508 163 I N 3.758 124.370 120.570 0.071 0.000 2.307 163 I HA 0.197 4.414 4.170 0.078 0.000 0.287 163 I C -0.618 175.546 176.117 0.078 0.000 1.054 163 I CA -0.473 60.874 61.300 0.079 0.000 1.218 163 I CB 1.384 39.433 38.000 0.082 0.000 1.398 163 I HN 0.286 nan 8.210 nan 0.000 0.475 164 V N 5.498 125.453 119.914 0.068 0.000 2.320 164 V HA 0.337 4.504 4.120 0.078 0.000 0.265 164 V C -0.253 175.793 176.094 -0.080 0.000 1.048 164 V CA -0.137 62.185 62.300 0.037 0.000 0.865 164 V CB 0.813 32.689 31.823 0.088 0.000 1.043 164 V HN 0.619 nan 8.190 nan 0.000 0.474 165 D N 3.808 124.112 120.400 -0.160 0.000 2.990 165 D HA 0.245 4.931 4.640 0.078 0.000 0.227 165 D C 1.123 177.254 176.300 -0.281 0.000 1.249 165 D CA -0.658 53.226 54.000 -0.194 0.000 0.891 165 D CB 2.150 42.895 40.800 -0.093 0.000 1.647 165 D HN 0.446 nan 8.370 nan 0.000 0.530 166 R N 2.718 123.018 120.500 -0.333 0.000 2.241 166 R HA -0.099 4.287 4.340 0.078 0.000 0.224 166 R C 0.719 176.974 176.300 -0.075 0.000 1.101 166 R CA 1.101 57.044 56.100 -0.261 0.000 0.995 166 R CB -0.531 29.708 30.300 -0.100 0.000 0.870 166 R HN 0.561 nan 8.270 nan 0.000 0.463 167 H N 0.822 119.835 119.070 -0.095 0.000 2.529 167 H HA 0.025 4.627 4.556 0.076 0.000 0.277 167 H C 1.787 177.065 175.328 -0.085 0.000 0.999 167 H CA 0.742 56.750 56.048 -0.067 0.000 1.256 167 H CB 0.530 30.256 29.762 -0.060 0.000 1.402 167 H HN 0.191 nan 8.280 nan 0.000 0.566 168 V N -1.732 118.180 119.914 -0.003 0.000 3.649 168 V HA 0.078 4.245 4.120 0.078 0.000 0.275 168 V C 0.738 176.791 176.094 -0.067 0.000 1.281 168 V CA -0.027 62.249 62.300 -0.039 0.000 1.143 168 V CB -0.125 31.668 31.823 -0.050 0.000 0.892 168 V HN 0.041 nan 8.190 nan 0.000 0.441 169 T N 4.290 118.788 114.554 -0.094 0.000 2.853 169 T HA 0.270 4.667 4.350 0.078 0.000 0.298 169 T C -2.217 172.452 174.700 -0.052 0.000 0.978 169 T CA -0.103 61.924 62.100 -0.122 0.000 1.152 169 T CB 0.811 69.585 68.868 -0.156 0.000 0.914 169 T HN 0.381 nan 8.240 nan 0.000 0.539 170 P HA 0.127 nan 4.420 nan 0.000 0.267 170 P C 0.771 178.101 177.300 0.050 0.000 1.200 170 P CA -0.332 62.773 63.100 0.007 0.000 0.772 170 P CB 0.486 32.183 31.700 -0.004 0.000 0.855 171 M N 2.148 121.806 119.600 0.096 0.000 2.200 171 M HA -0.012 4.514 4.480 0.078 0.000 0.265 171 M C 0.024 176.423 176.300 0.164 0.000 1.066 171 M CA 1.596 56.998 55.300 0.169 0.000 1.127 171 M CB 0.081 32.779 32.600 0.164 0.000 1.379 171 M HN 0.057 nan 8.290 nan 0.000 0.420 172 V N -0.289 119.695 119.914 0.117 0.000 2.733 172 V HA 0.461 4.627 4.120 0.078 0.000 0.306 172 V C -0.690 175.449 176.094 0.075 0.000 1.084 172 V CA -1.005 61.357 62.300 0.103 0.000 0.905 172 V CB 1.862 33.746 31.823 0.102 0.000 1.010 172 V HN 0.311 nan 8.190 nan 0.000 0.424 173 S N 3.728 119.469 115.700 0.068 0.000 2.549 173 S HA 0.890 5.406 4.470 0.078 0.000 0.297 173 S C -0.913 173.701 174.600 0.025 0.000 1.115 173 S CA -0.677 57.555 58.200 0.054 0.000 1.059 173 S CB 1.981 65.254 63.200 0.121 0.000 1.046 173 S HN 0.545 nan 8.310 nan 0.000 0.506 174 V N 2.942 122.869 119.914 0.022 0.000 2.577 174 V HA 0.517 4.684 4.120 0.078 0.000 0.303 174 V C -0.790 175.302 176.094 -0.003 0.000 1.042 174 V CA -0.775 61.526 62.300 0.002 0.000 0.872 174 V CB 1.708 33.549 31.823 0.030 0.000 0.998 174 V HN 0.981 nan 8.190 nan 0.000 0.423 175 N N 3.036 121.698 118.700 -0.063 0.000 2.804 175 N HA 0.222 5.009 4.740 0.078 0.000 0.251 175 N C -1.388 174.063 175.510 -0.098 0.000 1.250 175 N CA -0.315 52.693 53.050 -0.070 0.000 0.820 175 N CB 1.482 39.892 38.487 -0.129 0.000 1.156 175 N HN 0.697 nan 8.380 nan 0.000 0.512 176 D N 2.374 122.750 120.400 -0.039 0.000 2.412 176 D HA 0.213 4.899 4.640 0.078 0.000 0.224 176 D C -1.353 174.939 176.300 -0.012 0.000 1.093 176 D CA -2.001 51.980 54.000 -0.032 0.000 0.850 176 D CB 1.916 42.712 40.800 -0.007 0.000 1.046 176 D HN 0.194 nan 8.370 nan 0.000 0.507 177 P HA -0.159 nan 4.420 nan 0.000 0.220 177 P C 1.670 178.979 177.300 0.016 0.000 1.144 177 P CA 0.262 63.365 63.100 0.004 0.000 0.800 177 P CB 0.541 32.245 31.700 0.008 0.000 0.772 178 L N -0.855 120.375 121.223 0.013 0.000 2.131 178 L HA -0.093 4.294 4.340 0.078 0.000 0.210 178 L C 2.377 179.260 176.870 0.021 0.000 1.092 178 L CA 1.524 56.375 54.840 0.017 0.000 0.759 178 L CB -1.404 40.664 42.059 0.016 0.000 0.903 178 L HN 0.085 nan 8.230 nan 0.000 0.435 179 L N -1.610 119.627 121.223 0.023 0.000 2.591 179 L HA -0.006 4.380 4.340 0.078 0.000 0.228 179 L C 1.946 178.836 176.870 0.033 0.000 1.133 179 L CA 0.120 54.977 54.840 0.029 0.000 0.880 179 L CB -0.123 41.956 42.059 0.035 0.000 1.033 179 L HN 0.261 nan 8.230 nan 0.000 0.450 180 M N -2.079 117.540 119.600 0.031 0.000 2.421 180 M HA 0.025 4.551 4.480 0.078 0.000 0.258 180 M C 1.997 178.315 176.300 0.029 0.000 1.122 180 M CA 0.151 55.472 55.300 0.035 0.000 1.078 180 M CB 0.506 33.130 32.600 0.040 0.000 1.380 180 M HN -0.050 nan 8.290 nan 0.000 0.499 181 V N 0.974 120.903 119.914 0.025 0.000 2.380 181 V HA -0.238 3.928 4.120 0.078 0.000 0.251 181 V C 2.397 178.501 176.094 0.017 0.000 1.063 181 V CA 2.366 64.678 62.300 0.021 0.000 1.055 181 V CB -1.356 30.479 31.823 0.019 0.000 0.657 181 V HN 0.670 nan 8.190 nan 0.000 0.455 182 G N -1.535 107.275 108.800 0.017 0.000 2.598 182 G HA2 -0.082 3.925 3.960 0.078 0.000 0.215 182 G HA3 -0.082 3.925 3.960 0.078 0.000 0.215 182 G C 0.768 175.672 174.900 0.007 0.000 1.131 182 G CA -0.213 44.894 45.100 0.011 0.000 0.785 182 G HN 0.419 nan 8.290 nan 0.000 0.539 183 M N 2.505 122.113 119.600 0.013 0.000 2.390 183 M HA 0.107 4.634 4.480 0.078 0.000 0.353 183 M C -1.706 174.595 176.300 0.001 0.000 1.623 183 M CA -0.953 54.353 55.300 0.010 0.000 1.065 183 M CB 0.805 33.418 32.600 0.021 0.000 2.025 183 M HN -0.003 nan 8.290 nan 0.000 0.461 184 P HA -0.009 nan 4.420 nan 0.000 0.271 184 P C 0.229 177.523 177.300 -0.010 0.000 1.244 184 P CA -0.292 62.799 63.100 -0.016 0.000 0.793 184 P CB 0.588 32.270 31.700 -0.031 0.000 0.984 185 K N 1.335 121.729 120.400 -0.011 0.000 2.044 185 K HA -0.149 4.218 4.320 0.078 0.000 0.210 185 K C 2.111 178.706 176.600 -0.010 0.000 1.049 185 K CA 2.431 58.714 56.287 -0.008 0.000 0.927 185 K CB -1.377 31.117 32.500 -0.009 0.000 0.713 185 K HN 0.686 nan 8.250 nan 0.000 0.443 186 G N 1.451 110.241 108.800 -0.016 0.000 2.440 186 G HA2 -0.251 3.756 3.960 0.078 0.000 0.218 186 G HA3 -0.251 3.756 3.960 0.078 0.000 0.218 186 G C 1.580 176.472 174.900 -0.013 0.000 1.154 186 G CA 0.870 45.959 45.100 -0.018 0.000 0.767 186 G HN 0.345 nan 8.290 nan 0.000 0.552 187 L N 1.360 122.577 121.223 -0.010 0.000 2.056 187 L HA 0.022 4.408 4.340 0.078 0.000 0.207 187 L C 3.139 180.017 176.870 0.013 0.000 1.078 187 L CA 2.670 57.511 54.840 0.002 0.000 0.749 187 L CB -0.921 41.139 42.059 0.001 0.000 0.901 187 L HN 0.353 nan 8.230 nan 0.000 0.433 188 T N -2.883 111.679 114.554 0.012 0.000 2.867 188 T HA -0.073 4.323 4.350 0.078 0.000 0.268 188 T C 1.848 176.557 174.700 0.016 0.000 1.057 188 T CA 1.059 63.171 62.100 0.021 0.000 1.136 188 T CB -0.531 68.349 68.868 0.021 0.000 0.874 188 T HN 0.342 nan 8.240 nan 0.000 0.466 189 A N 1.529 124.352 122.820 0.004 0.000 1.872 189 A HA 0.468 4.834 4.320 0.078 0.000 0.214 189 A C 2.823 180.400 177.584 -0.013 0.000 1.187 189 A CA 1.639 53.674 52.037 -0.004 0.000 0.614 189 A CB -1.361 17.633 19.000 -0.011 0.000 0.826 189 A HN 0.761 nan 8.150 nan 0.000 0.442 190 A N -0.243 122.568 122.820 -0.014 0.000 1.872 190 A HA -0.059 4.307 4.320 0.078 0.000 0.214 190 A C 2.447 180.019 177.584 -0.021 0.000 1.187 190 A CA 2.431 54.451 52.037 -0.027 0.000 0.614 190 A CB -1.337 17.651 19.000 -0.021 0.000 0.826 190 A HN 0.726 nan 8.150 nan 0.000 0.442 191 T N -2.819 111.743 114.554 0.013 0.000 2.904 191 T HA 0.065 4.462 4.350 0.078 0.000 0.267 191 T C 1.878 176.591 174.700 0.022 0.000 1.059 191 T CA 1.493 63.616 62.100 0.038 0.000 1.137 191 T CB -0.742 68.171 68.868 0.074 0.000 0.879 191 T HN 0.377 nan 8.240 nan 0.000 0.467 192 G N 1.470 110.282 108.800 0.019 0.000 2.418 192 G HA2 -0.090 3.917 3.960 0.078 0.000 0.217 192 G HA3 -0.090 3.917 3.960 0.078 0.000 0.217 192 G C 1.602 176.501 174.900 -0.001 0.000 1.158 192 G CA 0.811 45.925 45.100 0.023 0.000 0.771 192 G HN 0.343 nan 8.290 nan 0.000 0.545 193 M N 0.783 120.366 119.600 -0.027 0.000 2.319 193 M HA 0.030 4.557 4.480 0.078 0.000 0.265 193 M C 1.921 178.156 176.300 -0.108 0.000 1.068 193 M CA 0.883 56.153 55.300 -0.049 0.000 1.118 193 M CB -0.636 31.926 32.600 -0.064 0.000 1.395 193 M HN 0.223 nan 8.290 nan 0.000 0.435 194 D N 0.545 120.853 120.400 -0.154 0.000 2.117 194 D HA -0.042 4.645 4.640 0.078 0.000 0.198 194 D C 1.889 177.881 176.300 -0.513 0.000 0.982 194 D CA 1.570 55.384 54.000 -0.310 0.000 0.828 194 D CB 0.211 40.893 40.800 -0.198 0.000 0.967 194 D HN 0.234 nan 8.370 nan 0.000 0.464 195 A N 0.048 122.729 122.820 -0.231 0.000 1.930 195 A HA -0.068 4.299 4.320 0.078 0.000 0.217 195 A C 2.159 179.750 177.584 0.013 0.000 1.175 195 A CA 1.167 53.163 52.037 -0.069 0.000 0.627 195 A CB -0.829 18.229 19.000 0.098 0.000 0.815 195 A HN 0.368 nan 8.150 nan 0.000 0.443 196 L N -0.152 121.086 121.223 0.025 0.000 2.046 196 L HA -0.107 4.280 4.340 0.078 0.000 0.208 196 L C 2.472 179.473 176.870 0.219 0.000 1.077 196 L CA 2.685 57.599 54.840 0.124 0.000 0.747 196 L CB -0.938 41.206 42.059 0.142 0.000 0.896 196 L HN 0.376 nan 8.230 nan 0.000 0.432 197 T N -1.508 113.102 114.554 0.094 0.000 2.746 197 T HA -0.218 4.179 4.350 0.078 0.000 0.267 197 T C 1.652 176.506 174.700 0.258 0.000 1.039 197 T CA 1.860 64.049 62.100 0.149 0.000 1.142 197 T CB -0.562 68.313 68.868 0.011 0.000 0.866 197 T HN 0.580 nan 8.240 nan 0.000 0.444 198 H N 0.842 119.993 119.070 0.135 0.000 2.319 198 H HA -0.006 4.596 4.556 0.076 0.000 0.299 198 H C 2.661 178.088 175.328 0.164 0.000 1.092 198 H CA 0.845 56.912 56.048 0.031 0.000 1.302 198 H CB -0.156 29.593 29.762 -0.021 0.000 1.373 198 H HN 0.384 nan 8.280 nan 0.000 0.497 199 A N 0.997 123.991 122.820 0.290 0.000 1.883 199 A HA -0.190 4.176 4.320 0.078 0.000 0.217 199 A C 2.054 179.738 177.584 0.166 0.000 1.186 199 A CA 1.496 53.639 52.037 0.176 0.000 0.624 199 A CB -0.917 18.106 19.000 0.039 0.000 0.822 199 A HN 0.279 nan 8.150 nan 0.000 0.444 200 F N 0.385 120.415 119.950 0.133 0.000 2.102 200 F HA -0.150 4.424 4.527 0.077 0.000 0.298 200 F C 2.606 178.506 175.800 0.168 0.000 1.105 200 F CA 2.009 60.087 58.000 0.131 0.000 1.239 200 F CB -0.297 38.751 39.000 0.080 0.000 0.991 200 F HN 0.315 nan 8.300 nan 0.000 0.474 201 E N -0.342 120.074 120.200 0.360 0.000 2.106 201 E HA -0.168 4.229 4.350 0.078 0.000 0.192 201 E C 2.374 179.103 176.600 0.214 0.000 0.984 201 E CA 0.987 57.537 56.400 0.249 0.000 0.806 201 E CB -0.375 29.446 29.700 0.202 0.000 0.750 201 E HN 0.380 nan 8.360 nan 0.000 0.458 202 A N 0.741 123.705 122.820 0.240 0.000 1.930 202 A HA -0.186 4.180 4.320 0.078 0.000 0.217 202 A C 1.975 179.680 177.584 0.203 0.000 1.175 202 A CA 1.046 53.216 52.037 0.221 0.000 0.627 202 A CB -0.635 18.522 19.000 0.261 0.000 0.815 202 A HN 0.315 nan 8.150 nan 0.000 0.443 203 Y N 0.911 121.275 120.300 0.105 0.000 2.373 203 Y HA -0.085 4.511 4.550 0.077 0.000 0.293 203 Y C 2.465 178.411 175.900 0.076 0.000 1.129 203 Y CA 1.543 59.684 58.100 0.069 0.000 1.226 203 Y CB 0.017 38.491 38.460 0.023 0.000 1.000 203 Y HN 0.302 nan 8.280 nan 0.000 0.549 204 S N -1.120 114.687 115.700 0.178 0.000 2.501 204 S HA -0.021 4.495 4.470 0.078 0.000 0.220 204 S C 0.907 175.524 174.600 0.029 0.000 0.997 204 S CA 0.411 58.669 58.200 0.098 0.000 0.919 204 S CB -0.309 62.988 63.200 0.162 0.000 0.778 204 S HN 0.330 nan 8.310 nan 0.000 0.523 205 S N 2.318 118.046 115.700 0.046 0.000 2.558 205 S HA 0.004 4.521 4.470 0.078 0.000 0.288 205 S C 1.602 176.202 174.600 -0.000 0.000 1.318 205 S CA 0.363 58.584 58.200 0.035 0.000 1.056 205 S CB 0.669 63.910 63.200 0.069 0.000 0.853 205 S HN 0.552 nan 8.310 nan 0.000 0.505 206 T N 2.145 116.702 114.554 0.005 0.000 3.051 206 T HA 0.086 4.483 4.350 0.078 0.000 0.269 206 T C 1.194 175.896 174.700 0.004 0.000 1.127 206 T CA 0.739 62.836 62.100 -0.005 0.000 1.107 206 T CB -0.234 68.635 68.868 0.001 0.000 0.898 206 T HN 0.692 nan 8.240 nan 0.000 0.517 207 A N 0.623 123.457 122.820 0.023 0.000 2.423 207 A HA 0.788 5.154 4.320 0.078 0.000 0.246 207 A C 1.245 178.849 177.584 0.034 0.000 1.278 207 A CA -0.086 51.972 52.037 0.035 0.000 0.903 207 A CB -0.593 18.443 19.000 0.060 0.000 0.997 207 A HN 0.720 nan 8.150 nan 0.000 0.510 208 A N 0.611 123.436 122.820 0.008 0.000 2.483 208 A HA 0.502 4.868 4.320 0.078 0.000 0.238 208 A C 0.814 178.396 177.584 -0.004 0.000 1.070 208 A CA 0.861 52.896 52.037 -0.004 0.000 0.770 208 A CB -0.169 18.781 19.000 -0.084 0.000 1.008 208 A HN 0.924 nan 8.150 nan 0.000 0.497 209 T N -1.163 113.402 114.554 0.018 0.000 2.887 209 T HA 0.637 5.033 4.350 0.078 0.000 0.292 209 T C -2.466 172.238 174.700 0.005 0.000 1.087 209 T CA -1.600 60.508 62.100 0.012 0.000 1.009 209 T CB 1.574 70.463 68.868 0.035 0.000 1.203 209 T HN 0.192 nan 8.240 nan 0.000 0.518 210 P HA 0.077 nan 4.420 nan 0.000 0.219 210 P C 1.410 178.707 177.300 -0.004 0.000 1.146 210 P CA 0.800 63.897 63.100 -0.006 0.000 0.808 210 P CB -0.069 31.620 31.700 -0.019 0.000 0.779 211 I N -0.915 119.637 120.570 -0.030 0.000 2.233 211 I HA -0.186 4.030 4.170 0.078 0.000 0.243 211 I C 2.357 178.492 176.117 0.030 0.000 1.093 211 I CA 1.982 63.236 61.300 -0.078 0.000 1.380 211 I CB -1.259 36.583 38.000 -0.264 0.000 1.067 211 I HN 0.081 nan 8.210 nan 0.000 0.413 212 T N -2.115 112.504 114.554 0.109 0.000 2.821 212 T HA -0.160 4.236 4.350 0.078 0.000 0.267 212 T C 1.542 176.344 174.700 0.170 0.000 1.046 212 T CA 1.314 63.518 62.100 0.173 0.000 1.139 212 T CB -0.410 68.561 68.868 0.172 0.000 0.871 212 T HN 0.162 nan 8.240 nan 0.000 0.454 213 D N 2.075 122.562 120.400 0.145 0.000 2.097 213 D HA 0.019 4.705 4.640 0.078 0.000 0.195 213 D C 2.529 178.968 176.300 0.232 0.000 0.989 213 D CA 1.594 55.749 54.000 0.259 0.000 0.827 213 D CB -0.768 40.132 40.800 0.165 0.000 0.966 213 D HN 0.559 nan 8.370 nan 0.000 0.456 214 A N 0.283 123.177 122.820 0.124 0.000 1.883 214 A HA -0.212 4.154 4.320 0.078 0.000 0.217 214 A C 2.564 180.191 177.584 0.073 0.000 1.186 214 A CA 1.611 53.693 52.037 0.074 0.000 0.624 214 A CB -0.977 18.041 19.000 0.031 0.000 0.822 214 A HN 0.382 nan 8.150 nan 0.000 0.444 215 C N -1.163 118.195 119.300 0.097 0.000 2.440 215 C HA 0.156 4.662 4.460 0.078 0.000 0.278 215 C C 3.303 178.359 174.990 0.110 0.000 1.295 215 C CA 0.507 59.594 59.018 0.115 0.000 1.738 215 C CB -1.349 26.484 27.740 0.155 0.000 1.987 215 C HN 0.705 nan 8.230 nan 0.000 0.492 216 A N 0.736 123.634 122.820 0.130 0.000 1.858 216 A HA -0.102 4.265 4.320 0.078 0.000 0.216 216 A C 2.135 179.695 177.584 -0.040 0.000 1.190 216 A CA 1.459 53.556 52.037 0.100 0.000 0.617 216 A CB -0.688 18.436 19.000 0.207 0.000 0.827 216 A HN 0.586 nan 8.150 nan 0.000 0.443 217 L N -0.970 120.194 121.223 -0.099 0.000 2.046 217 L HA -0.206 4.180 4.340 0.078 0.000 0.208 217 L C 2.643 179.448 176.870 -0.109 0.000 1.077 217 L CA 1.900 56.615 54.840 -0.208 0.000 0.747 217 L CB -0.445 41.488 42.059 -0.209 0.000 0.896 217 L HN 0.359 nan 8.230 nan 0.000 0.432 218 K N 0.573 120.952 120.400 -0.035 0.000 2.097 218 K HA -0.117 4.250 4.320 0.078 0.000 0.206 218 K C 2.020 178.626 176.600 0.010 0.000 1.049 218 K CA 1.492 57.775 56.287 -0.008 0.000 0.933 218 K CB -0.301 32.213 32.500 0.024 0.000 0.717 218 K HN 0.230 nan 8.250 nan 0.000 0.442 219 A N 0.560 123.400 122.820 0.033 0.000 1.877 219 A HA -0.061 4.305 4.320 0.078 0.000 0.216 219 A C 2.397 179.988 177.584 0.012 0.000 1.186 219 A CA 2.110 54.184 52.037 0.062 0.000 0.620 219 A CB -1.197 17.865 19.000 0.104 0.000 0.822 219 A HN 0.407 nan 8.150 nan 0.000 0.443 220 A N -0.782 122.000 122.820 -0.064 0.000 1.933 220 A HA -0.122 4.245 4.320 0.078 0.000 0.218 220 A C 2.489 180.025 177.584 -0.079 0.000 1.175 220 A CA 2.285 54.249 52.037 -0.121 0.000 0.628 220 A CB -0.964 17.852 19.000 -0.308 0.000 0.814 220 A HN 0.615 nan 8.150 nan 0.000 0.444 221 S N -0.741 114.914 115.700 -0.075 0.000 2.356 221 S HA -0.181 4.336 4.470 0.078 0.000 0.223 221 S C 2.126 176.716 174.600 -0.016 0.000 1.032 221 S CA 1.851 60.021 58.200 -0.050 0.000 1.005 221 S CB -0.424 62.746 63.200 -0.050 0.000 0.867 221 S HN 0.542 nan 8.310 nan 0.000 0.449 222 M N 0.400 120.002 119.600 0.004 0.000 2.159 222 M HA -0.011 4.516 4.480 0.078 0.000 0.263 222 M C 2.084 178.406 176.300 0.036 0.000 1.063 222 M CA 1.396 56.712 55.300 0.027 0.000 1.110 222 M CB -0.477 32.156 32.600 0.055 0.000 1.374 222 M HN 0.361 nan 8.290 nan 0.000 0.411 223 I N 0.036 120.628 120.570 0.037 0.000 2.315 223 I HA -0.213 4.004 4.170 0.078 0.000 0.248 223 I C 2.674 178.809 176.117 0.030 0.000 1.117 223 I CA 1.032 62.358 61.300 0.042 0.000 1.404 223 I CB -0.504 37.525 38.000 0.048 0.000 1.071 223 I HN 0.235 nan 8.210 nan 0.000 0.419 224 A N 0.842 123.672 122.820 0.017 0.000 1.972 224 A HA -0.187 4.180 4.320 0.078 0.000 0.219 224 A C 2.174 179.766 177.584 0.013 0.000 1.169 224 A CA 1.502 53.547 52.037 0.014 0.000 0.635 224 A CB -0.331 18.669 19.000 0.000 0.000 0.810 224 A HN 0.380 nan 8.150 nan 0.000 0.446 225 K N -1.021 119.386 120.400 0.012 0.000 2.393 225 K HA 0.140 4.506 4.320 0.078 0.000 0.193 225 K C 0.422 177.034 176.600 0.019 0.000 1.026 225 K CA 0.415 56.709 56.287 0.012 0.000 1.064 225 K CB 0.213 32.718 32.500 0.008 0.000 0.833 225 K HN 0.406 nan 8.250 nan 0.000 0.521 226 N N -0.074 118.642 118.700 0.027 0.000 2.218 226 N HA -0.008 4.778 4.740 0.078 0.000 0.224 226 N C 1.301 176.830 175.510 0.033 0.000 1.248 226 N CA 0.054 53.124 53.050 0.033 0.000 0.875 226 N CB 0.413 38.927 38.487 0.045 0.000 1.165 226 N HN -0.018 nan 8.380 nan 0.000 0.485 227 L N 2.918 124.161 121.223 0.033 0.000 1.989 227 L HA -0.126 4.261 4.340 0.078 0.000 0.211 227 L C 2.354 179.237 176.870 0.022 0.000 1.071 227 L CA 2.082 56.940 54.840 0.030 0.000 0.749 227 L CB -0.644 41.433 42.059 0.029 0.000 0.890 227 L HN -0.074 nan 8.230 nan 0.000 0.431 228 K N -0.921 119.490 120.400 0.017 0.000 2.063 228 K HA -0.161 4.206 4.320 0.078 0.000 0.208 228 K C 1.914 178.522 176.600 0.013 0.000 1.048 228 K CA 2.359 58.653 56.287 0.012 0.000 0.928 228 K CB -0.864 31.642 32.500 0.010 0.000 0.713 228 K HN 0.443 nan 8.250 nan 0.000 0.442 229 T N 0.174 114.738 114.554 0.016 0.000 2.788 229 T HA -0.100 4.296 4.350 0.078 0.000 0.268 229 T C 1.776 176.487 174.700 0.018 0.000 1.044 229 T CA 1.408 63.518 62.100 0.016 0.000 1.139 229 T CB -0.446 68.433 68.868 0.018 0.000 0.867 229 T HN 0.412 nan 8.240 nan 0.000 0.454 230 A N 0.049 122.882 122.820 0.022 0.000 2.014 230 A HA -0.033 4.333 4.320 0.078 0.000 0.218 230 A C 2.574 180.168 177.584 0.017 0.000 1.163 230 A CA 0.944 52.995 52.037 0.023 0.000 0.652 230 A CB -0.990 18.029 19.000 0.031 0.000 0.808 230 A HN 0.621 nan 8.150 nan 0.000 0.449 231 C N -0.498 118.810 119.300 0.014 0.000 2.475 231 C HA -0.005 4.502 4.460 0.078 0.000 0.279 231 C C 2.043 177.036 174.990 0.005 0.000 1.322 231 C CA 0.851 59.874 59.018 0.008 0.000 1.734 231 C CB -0.804 26.939 27.740 0.005 0.000 2.005 231 C HN 0.591 nan 8.230 nan 0.000 0.495 232 D N 0.297 120.701 120.400 0.006 0.000 2.277 232 D HA 0.004 4.691 4.640 0.078 0.000 0.208 232 D C 0.512 176.816 176.300 0.006 0.000 0.962 232 D CA 1.199 55.202 54.000 0.005 0.000 0.865 232 D CB -0.281 40.522 40.800 0.005 0.000 0.939 232 D HN 0.490 nan 8.370 nan 0.000 0.510 233 N N -0.668 118.037 118.700 0.008 0.000 2.827 233 N HA 0.148 4.935 4.740 0.078 0.000 0.240 233 N C 0.779 176.296 175.510 0.012 0.000 1.352 233 N CA -0.206 52.850 53.050 0.009 0.000 0.760 233 N CB 0.724 39.216 38.487 0.010 0.000 1.426 233 N HN -0.119 nan 8.380 nan 0.000 0.561 234 G N 1.059 109.866 108.800 0.011 0.000 2.527 234 G HA2 -0.212 3.795 3.960 0.078 0.000 0.219 234 G HA3 -0.212 3.795 3.960 0.078 0.000 0.219 234 G C 1.213 176.122 174.900 0.015 0.000 1.117 234 G CA 0.672 45.781 45.100 0.014 0.000 0.759 234 G HN 0.360 nan 8.290 nan 0.000 0.556 235 K N 0.119 120.527 120.400 0.014 0.000 2.426 235 K HA 0.111 4.477 4.320 0.078 0.000 0.193 235 K C 0.343 176.953 176.600 0.017 0.000 1.028 235 K CA -0.250 56.045 56.287 0.014 0.000 1.047 235 K CB 0.172 32.679 32.500 0.011 0.000 0.821 235 K HN 0.282 nan 8.250 nan 0.000 0.513 236 D N 0.472 120.884 120.400 0.019 0.000 2.348 236 D HA -0.027 4.659 4.640 0.078 0.000 0.259 236 D C 1.111 177.427 176.300 0.027 0.000 1.296 236 D CA 0.080 54.093 54.000 0.021 0.000 0.931 236 D CB 0.438 41.250 40.800 0.021 0.000 1.067 236 D HN -0.152 nan 8.370 nan 0.000 0.503 237 M N 4.485 124.101 119.600 0.027 0.000 2.117 237 M HA -0.051 4.475 4.480 0.078 0.000 0.262 237 M C -0.919 175.407 176.300 0.043 0.000 1.065 237 M CA 1.255 56.575 55.300 0.033 0.000 1.114 237 M CB -1.740 30.878 32.600 0.030 0.000 1.361 237 M HN 0.385 nan 8.290 nan 0.000 0.408 238 P HA -0.094 nan 4.420 nan 0.000 0.215 238 P C 1.264 178.598 177.300 0.057 0.000 1.153 238 P CA 2.001 65.130 63.100 0.049 0.000 0.853 238 P CB -0.163 31.558 31.700 0.035 0.000 0.788 239 A N -0.310 122.538 122.820 0.047 0.000 1.873 239 A HA -0.197 4.170 4.320 0.078 0.000 0.215 239 A C 2.242 179.862 177.584 0.060 0.000 1.186 239 A CA 1.404 53.470 52.037 0.049 0.000 0.616 239 A CB -0.935 18.087 19.000 0.037 0.000 0.823 239 A HN -0.025 nan 8.150 nan 0.000 0.442 240 R N -0.129 120.403 120.500 0.053 0.000 2.081 240 R HA -0.084 4.302 4.340 0.078 0.000 0.235 240 R C 1.979 178.320 176.300 0.068 0.000 1.131 240 R CA 1.231 57.364 56.100 0.054 0.000 0.960 240 R CB -0.772 29.553 30.300 0.041 0.000 0.856 240 R HN 0.612 nan 8.270 nan 0.000 0.436 241 E N 0.558 120.807 120.200 0.081 0.000 2.051 241 E HA -0.111 4.285 4.350 0.078 0.000 0.192 241 E C 1.881 178.608 176.600 0.212 0.000 0.991 241 E CA 1.382 57.855 56.400 0.121 0.000 0.799 241 E CB -0.042 29.743 29.700 0.143 0.000 0.748 241 E HN 0.252 nan 8.360 nan 0.000 0.449 242 A N 0.952 123.880 122.820 0.180 0.000 1.902 242 A HA -0.177 4.189 4.320 0.078 0.000 0.217 242 A C 2.148 179.842 177.584 0.183 0.000 1.181 242 A CA 1.584 53.734 52.037 0.188 0.000 0.623 242 A CB -0.363 18.700 19.000 0.106 0.000 0.818 242 A HN 0.175 nan 8.150 nan 0.000 0.443 243 M N -0.435 119.244 119.600 0.131 0.000 2.229 243 M HA -0.055 4.471 4.480 0.078 0.000 0.264 243 M C 2.445 178.826 176.300 0.136 0.000 1.063 243 M CA 1.331 56.703 55.300 0.121 0.000 1.114 243 M CB -1.542 31.111 32.600 0.089 0.000 1.387 243 M HN 0.497 nan 8.290 nan 0.000 0.420 244 A N -0.808 122.075 122.820 0.105 0.000 1.873 244 A HA -0.184 4.183 4.320 0.078 0.000 0.215 244 A C 2.014 179.647 177.584 0.083 0.000 1.186 244 A CA 1.366 53.433 52.037 0.051 0.000 0.616 244 A CB -0.995 17.964 19.000 -0.068 0.000 0.823 244 A HN 0.394 nan 8.150 nan 0.000 0.442 245 Y N -0.044 120.320 120.300 0.107 0.000 2.145 245 Y HA -0.097 4.509 4.550 0.093 0.000 0.286 245 Y C 2.973 178.986 175.900 0.188 0.000 1.145 245 Y CA 1.007 59.183 58.100 0.126 0.000 1.148 245 Y CB -0.657 37.846 38.460 0.072 0.000 0.981 245 Y HN 0.327 nan 8.280 nan 0.000 0.507 246 A N 0.377 123.381 122.820 0.308 0.000 1.883 246 A HA -0.311 4.056 4.320 0.078 0.000 0.217 246 A C 2.128 179.854 177.584 0.236 0.000 1.186 246 A CA 2.122 54.296 52.037 0.228 0.000 0.624 246 A CB -0.911 18.186 19.000 0.161 0.000 0.822 246 A HN 0.588 nan 8.150 nan 0.000 0.444 247 Q N -1.740 118.201 119.800 0.235 0.000 2.224 247 Q HA -0.074 4.313 4.340 0.078 0.000 0.203 247 Q C 1.628 177.793 176.000 0.275 0.000 0.970 247 Q CA 1.822 57.775 55.803 0.250 0.000 0.865 247 Q CB -0.743 28.129 28.738 0.223 0.000 0.922 247 Q HN 0.561 nan 8.270 nan 0.000 0.445 248 F N 0.620 120.661 119.950 0.152 0.000 2.128 248 F HA 0.072 4.644 4.527 0.074 0.000 0.295 248 F C 1.615 177.501 175.800 0.144 0.000 1.100 248 F CA 1.020 59.094 58.000 0.122 0.000 1.260 248 F CB -0.043 39.008 39.000 0.085 0.000 1.009 248 F HN 0.084 nan 8.300 nan 0.000 0.476 249 L N 0.062 121.479 121.223 0.323 0.000 2.042 249 L HA -0.244 4.143 4.340 0.078 0.000 0.210 249 L C 2.763 179.721 176.870 0.147 0.000 1.076 249 L CA 1.316 56.294 54.840 0.230 0.000 0.749 249 L CB -1.095 41.107 42.059 0.239 0.000 0.893 249 L HN 0.246 nan 8.230 nan 0.000 0.432 250 A N -0.034 122.904 122.820 0.197 0.000 1.978 250 A HA -0.145 4.222 4.320 0.078 0.000 0.220 250 A C 2.367 180.135 177.584 0.306 0.000 1.170 250 A CA 1.789 53.992 52.037 0.276 0.000 0.636 250 A CB -1.147 18.064 19.000 0.352 0.000 0.810 250 A HN 0.474 nan 8.150 nan 0.000 0.448 251 G N -0.863 108.001 108.800 0.107 0.000 2.394 251 G HA2 -0.144 3.862 3.960 0.078 0.000 0.215 251 G HA3 -0.144 3.862 3.960 0.078 0.000 0.215 251 G C 1.603 176.236 174.900 -0.447 0.000 1.165 251 G CA 0.943 45.893 45.100 -0.251 0.000 0.784 251 G HN 0.449 nan 8.290 nan 0.000 0.535 252 M N 0.876 120.271 119.600 -0.341 0.000 2.195 252 M HA -0.085 4.441 4.480 0.078 0.000 0.260 252 M C 2.880 179.156 176.300 -0.040 0.000 1.066 252 M CA 1.461 56.647 55.300 -0.191 0.000 1.089 252 M CB -0.172 32.485 32.600 0.094 0.000 1.377 252 M HN 0.357 nan 8.290 nan 0.000 0.411 253 A N 0.389 123.233 122.820 0.040 0.000 1.850 253 A HA -0.094 4.272 4.320 0.078 0.000 0.212 253 A C 1.870 179.521 177.584 0.112 0.000 1.208 253 A CA 1.117 53.234 52.037 0.134 0.000 0.609 253 A CB -0.928 18.193 19.000 0.201 0.000 0.860 253 A HN 0.604 nan 8.150 nan 0.000 0.448 254 F N 0.994 120.949 119.950 0.008 0.000 2.325 254 F HA -0.020 4.554 4.527 0.078 0.000 0.299 254 F C 1.502 177.329 175.800 0.044 0.000 1.090 254 F CA 1.406 59.404 58.000 -0.004 0.000 1.392 254 F CB -0.666 38.266 39.000 -0.113 0.000 1.053 254 F HN 0.241 nan 8.300 nan 0.000 0.521 255 N N 0.791 119.064 118.700 -0.711 0.000 2.364 255 N HA -0.177 4.610 4.740 0.078 0.000 0.183 255 N C 1.151 176.472 175.510 -0.316 0.000 1.022 255 N CA 1.601 54.272 53.050 -0.631 0.000 0.883 255 N CB -0.372 37.602 38.487 -0.855 0.000 0.965 255 N HN 0.422 nan 8.380 nan 0.000 0.438 256 N N -1.136 117.450 118.700 -0.191 0.000 2.397 256 N HA 0.159 4.945 4.740 0.078 0.000 0.190 256 N C 0.668 176.220 175.510 0.070 0.000 1.099 256 N CA 0.649 53.658 53.050 -0.068 0.000 0.876 256 N CB 0.336 38.731 38.487 -0.154 0.000 1.143 256 N HN 0.250 nan 8.380 nan 0.000 0.468 257 A N 0.192 123.075 122.820 0.104 0.000 2.252 257 A HA 0.360 4.727 4.320 0.078 0.000 0.213 257 A C 0.823 178.493 177.584 0.143 0.000 1.188 257 A CA 0.270 52.380 52.037 0.121 0.000 0.863 257 A CB 0.367 19.441 19.000 0.123 0.000 0.893 257 A HN 0.100 nan 8.150 nan 0.000 0.495 258 S N -2.695 113.123 115.700 0.197 0.000 3.880 258 S HA -0.132 4.385 4.470 0.078 0.000 0.639 258 S C -0.009 174.687 174.600 0.161 0.000 1.856 258 S CA 0.595 58.917 58.200 0.204 0.000 2.023 258 S CB -1.299 61.987 63.200 0.143 0.000 0.328 258 S HN 0.665 nan 8.310 nan 0.000 1.793 259 L N 0.129 121.398 121.223 0.077 0.000 2.818 259 L HA 0.885 5.272 4.340 0.078 0.000 0.230 259 L C 1.328 178.247 176.870 0.082 0.000 2.013 259 L CA -0.132 54.728 54.840 0.032 0.000 2.420 259 L CB 0.503 42.459 42.059 -0.172 0.000 2.612 259 L HN 0.943 nan 8.230 nan 0.000 0.595 260 G N -2.424 106.444 108.800 0.113 0.000 2.793 260 G HA2 0.192 4.199 3.960 0.078 0.000 0.248 260 G HA3 0.192 4.199 3.960 0.078 0.000 0.248 260 G C -0.660 174.402 174.900 0.270 0.000 1.198 260 G CA -0.231 44.970 45.100 0.168 0.000 0.865 260 G HN 0.190 nan 8.290 nan 0.000 0.534 261 Y N 0.267 120.588 120.300 0.035 0.000 2.421 261 Y HA 0.002 4.598 4.550 0.077 0.000 0.292 261 Y C 3.026 178.878 175.900 -0.081 0.000 1.136 261 Y CA 0.751 58.836 58.100 -0.025 0.000 1.255 261 Y CB -0.622 37.816 38.460 -0.037 0.000 0.991 261 Y HN 0.077 nan 8.280 nan 0.000 0.552 262 V N -0.704 119.275 119.914 0.108 0.000 2.261 262 V HA -0.317 3.850 4.120 0.078 0.000 0.246 262 V C 2.066 178.069 176.094 -0.151 0.000 1.047 262 V CA 2.340 64.615 62.300 -0.041 0.000 1.015 262 V CB -0.698 31.110 31.823 -0.025 0.000 0.642 262 V HN 0.308 nan 8.190 nan 0.000 0.446 263 H N 0.097 119.069 119.070 -0.164 0.000 2.395 263 H HA 0.075 4.677 4.556 0.077 0.000 0.299 263 H C 2.236 177.262 175.328 -0.504 0.000 1.070 263 H CA 1.427 57.245 56.048 -0.382 0.000 1.356 263 H CB -0.543 28.994 29.762 -0.375 0.000 1.401 263 H HN 0.419 nan 8.280 nan 0.000 0.524 264 A N 0.715 123.464 122.820 -0.118 0.000 1.873 264 A HA -0.257 4.109 4.320 0.078 0.000 0.218 264 A C 2.304 179.867 177.584 -0.035 0.000 1.193 264 A CA 2.156 54.156 52.037 -0.061 0.000 0.629 264 A CB -0.659 18.316 19.000 -0.040 0.000 0.826 264 A HN 0.333 nan 8.150 nan 0.000 0.447 265 M N -0.792 118.747 119.600 -0.102 0.000 2.099 265 M HA -0.064 4.463 4.480 0.078 0.000 0.262 265 M C 2.569 178.929 176.300 0.100 0.000 1.067 265 M CA 1.339 56.620 55.300 -0.031 0.000 1.124 265 M CB -0.430 31.901 32.600 -0.447 0.000 1.353 265 M HN 0.451 nan 8.290 nan 0.000 0.410 266 A N -0.242 122.545 122.820 -0.055 0.000 1.940 266 A HA -0.223 4.144 4.320 0.078 0.000 0.219 266 A C 1.719 179.385 177.584 0.136 0.000 1.176 266 A CA 1.786 53.806 52.037 -0.027 0.000 0.631 266 A CB -1.465 17.390 19.000 -0.241 0.000 0.814 266 A HN 0.605 nan 8.150 nan 0.000 0.446 267 H N -1.174 117.947 119.070 0.085 0.000 2.456 267 H HA -0.112 4.490 4.556 0.077 0.000 0.296 267 H C 2.152 177.486 175.328 0.010 0.000 1.079 267 H CA 0.931 57.024 56.048 0.076 0.000 1.322 267 H CB 0.219 30.028 29.762 0.079 0.000 1.388 267 H HN 0.470 nan 8.280 nan 0.000 0.538 268 Q N 0.528 120.456 119.800 0.213 0.000 2.096 268 Q HA -0.037 4.350 4.340 0.078 0.000 0.197 268 Q C 2.525 178.611 176.000 0.144 0.000 0.964 268 Q CA 0.631 56.544 55.803 0.183 0.000 0.838 268 Q CB -0.217 28.736 28.738 0.359 0.000 0.906 268 Q HN 0.504 nan 8.270 nan 0.000 0.444 269 L N -0.165 121.191 121.223 0.221 0.000 2.027 269 L HA -0.063 4.323 4.340 0.078 0.000 0.206 269 L C 2.327 179.318 176.870 0.201 0.000 1.074 269 L CA 1.285 56.297 54.840 0.288 0.000 0.745 269 L CB -0.933 41.291 42.059 0.275 0.000 0.898 269 L HN 0.276 nan 8.230 nan 0.000 0.433 270 G N -0.498 108.377 108.800 0.125 0.000 2.450 270 G HA2 -0.172 3.834 3.960 0.078 0.000 0.220 270 G HA3 -0.172 3.834 3.960 0.078 0.000 0.220 270 G C 1.503 176.400 174.900 -0.006 0.000 1.130 270 G CA 0.845 45.996 45.100 0.085 0.000 0.760 270 G HN 0.505 nan 8.290 nan 0.000 0.557 271 G N -0.506 108.208 108.800 -0.143 0.000 2.486 271 G HA2 0.064 4.070 3.960 0.078 0.000 0.210 271 G HA3 0.064 4.070 3.960 0.078 0.000 0.210 271 G C 1.055 175.736 174.900 -0.364 0.000 1.168 271 G CA -0.002 44.901 45.100 -0.327 0.000 0.820 271 G HN 0.356 nan 8.290 nan 0.000 0.544 272 Y N -0.282 119.917 120.300 -0.169 0.000 2.547 272 Y HA 0.404 5.002 4.550 0.079 0.000 0.325 272 Y C 0.430 176.001 175.900 -0.550 0.000 1.165 272 Y CA -0.643 57.233 58.100 -0.373 0.000 1.300 272 Y CB -0.107 38.049 38.460 -0.507 0.000 1.126 272 Y HN 0.269 nan 8.280 nan 0.000 0.513 273 Y N -2.027 118.299 120.300 0.042 0.000 2.786 273 Y HA 0.079 4.675 4.550 0.077 0.000 0.307 273 Y C 0.571 176.472 175.900 0.001 0.000 0.927 273 Y CA -0.956 57.157 58.100 0.022 0.000 1.089 273 Y CB -0.036 38.437 38.460 0.020 0.000 1.441 273 Y HN 0.075 nan 8.280 nan 0.000 0.584 274 N N 1.697 120.468 118.700 0.119 0.000 2.708 274 N HA -0.182 4.604 4.740 0.078 0.000 0.255 274 N C -1.118 174.436 175.510 0.073 0.000 1.046 274 N CA 0.715 53.804 53.050 0.065 0.000 0.715 274 N CB -1.059 37.458 38.487 0.050 0.000 0.895 274 N HN 0.418 nan 8.380 nan 0.000 0.545 275 L N 0.636 121.909 121.223 0.082 0.000 2.313 275 L HA 0.634 5.021 4.340 0.078 0.000 0.268 275 L C -1.689 175.215 176.870 0.056 0.000 1.010 275 L CA -1.977 52.898 54.840 0.058 0.000 0.814 275 L CB 1.067 43.157 42.059 0.052 0.000 1.304 275 L HN 0.043 nan 8.230 nan 0.000 0.441 276 P HA 0.034 nan 4.420 nan 0.000 0.268 276 P C -0.047 177.299 177.300 0.076 0.000 1.204 276 P CA -0.007 63.127 63.100 0.056 0.000 0.768 276 P CB 0.592 32.308 31.700 0.026 0.000 0.842 277 H N 3.251 122.333 119.070 0.020 0.000 2.251 277 H HA -0.172 4.431 4.556 0.078 0.000 0.294 277 H C 2.116 177.434 175.328 -0.018 0.000 1.078 277 H CA 2.765 58.830 56.048 0.027 0.000 1.246 277 H CB -0.832 28.970 29.762 0.067 0.000 1.358 277 H HN 0.525 nan 8.280 nan 0.000 0.488 278 G N -0.008 108.737 108.800 -0.090 0.000 2.513 278 G HA2 -0.296 3.710 3.960 0.078 0.000 0.219 278 G HA3 -0.296 3.710 3.960 0.078 0.000 0.219 278 G C 1.874 176.665 174.900 -0.182 0.000 1.160 278 G CA 2.418 47.411 45.100 -0.179 0.000 0.767 278 G HN 0.558 nan 8.290 nan 0.000 0.571 279 V N -1.388 118.461 119.914 -0.109 0.000 2.515 279 V HA -0.143 4.024 4.120 0.078 0.000 0.250 279 V C 2.701 178.722 176.094 -0.121 0.000 1.058 279 V CA 1.598 63.839 62.300 -0.099 0.000 1.064 279 V CB -1.310 30.475 31.823 -0.063 0.000 0.675 279 V HN 0.382 nan 8.190 nan 0.000 0.461 280 C N 1.115 120.336 119.300 -0.130 0.000 2.429 280 C HA -0.100 4.406 4.460 0.078 0.000 0.277 280 C C 2.735 177.610 174.990 -0.191 0.000 1.262 280 C CA 1.812 60.756 59.018 -0.123 0.000 1.733 280 C CB -1.812 25.885 27.740 -0.073 0.000 2.010 280 C HN 0.703 nan 8.230 nan 0.000 0.483 281 N N 0.925 119.436 118.700 -0.314 0.000 2.120 281 N HA -0.101 4.686 4.740 0.078 0.000 0.188 281 N C 1.857 177.220 175.510 -0.245 0.000 1.024 281 N CA 1.318 54.140 53.050 -0.380 0.000 0.852 281 N CB -0.191 37.936 38.487 -0.599 0.000 1.003 281 N HN 0.527 nan 8.380 nan 0.000 0.424 282 A N 0.609 123.310 122.820 -0.198 0.000 1.851 282 A HA -0.133 4.234 4.320 0.078 0.000 0.216 282 A C 2.364 179.878 177.584 -0.117 0.000 1.195 282 A CA 1.423 53.376 52.037 -0.140 0.000 0.622 282 A CB -0.969 17.965 19.000 -0.111 0.000 0.831 282 A HN 0.109 nan 8.150 nan 0.000 0.444 283 V N -0.533 119.323 119.914 -0.097 0.000 2.343 283 V HA -0.210 3.956 4.120 0.078 0.000 0.247 283 V C 2.511 178.609 176.094 0.007 0.000 1.051 283 V CA 1.849 64.117 62.300 -0.053 0.000 1.036 283 V CB -0.751 31.037 31.823 -0.058 0.000 0.654 283 V HN 0.470 nan 8.190 nan 0.000 0.451 284 L N -0.835 120.362 121.223 -0.043 0.000 2.056 284 L HA -0.079 4.307 4.340 0.078 0.000 0.207 284 L C 2.211 179.051 176.870 -0.049 0.000 1.078 284 L CA 1.529 56.354 54.840 -0.024 0.000 0.749 284 L CB -1.023 40.958 42.059 -0.130 0.000 0.901 284 L HN 0.288 nan 8.230 nan 0.000 0.433 285 L N 0.558 121.704 121.223 -0.128 0.000 2.026 285 L HA -0.256 4.130 4.340 0.078 0.000 0.231 285 L C -0.525 176.210 176.870 -0.225 0.000 1.095 285 L CA 2.604 57.336 54.840 -0.180 0.000 0.810 285 L CB -2.053 39.881 42.059 -0.209 0.000 0.909 285 L HN 0.178 nan 8.230 nan 0.000 0.444 286 P HA -0.172 nan 4.420 nan 0.000 0.216 286 P C 1.383 178.511 177.300 -0.288 0.000 1.153 286 P CA 1.904 64.806 63.100 -0.330 0.000 0.858 286 P CB -0.327 31.133 31.700 -0.401 0.000 0.789 287 H N -1.118 117.896 119.070 -0.094 0.000 2.326 287 H HA -0.038 4.564 4.556 0.077 0.000 0.301 287 H C 2.014 177.323 175.328 -0.031 0.000 1.081 287 H CA 1.245 57.258 56.048 -0.058 0.000 1.334 287 H CB -1.024 28.692 29.762 -0.076 0.000 1.385 287 H HN -0.035 nan 8.280 nan 0.000 0.504 288 V N 1.645 121.593 119.914 0.058 0.000 2.407 288 V HA -0.219 3.948 4.120 0.078 0.000 0.248 288 V C 2.881 179.029 176.094 0.090 0.000 1.055 288 V CA 1.181 63.523 62.300 0.070 0.000 1.049 288 V CB -0.694 31.146 31.823 0.028 0.000 0.662 288 V HN 0.243 nan 8.190 nan 0.000 0.455 289 L N 0.151 121.356 121.223 -0.031 0.000 2.079 289 L HA -0.190 4.197 4.340 0.078 0.000 0.210 289 L C 2.743 179.611 176.870 -0.003 0.000 1.081 289 L CA 1.630 56.430 54.840 -0.066 0.000 0.752 289 L CB -0.833 41.086 42.059 -0.234 0.000 0.896 289 L HN 0.384 nan 8.230 nan 0.000 0.433 290 A N -0.744 122.083 122.820 0.013 0.000 1.933 290 A HA -0.280 4.087 4.320 0.078 0.000 0.218 290 A C 2.177 179.813 177.584 0.087 0.000 1.175 290 A CA 1.525 53.585 52.037 0.039 0.000 0.628 290 A CB -0.797 18.232 19.000 0.047 0.000 0.814 290 A HN 0.483 nan 8.150 nan 0.000 0.444 291 Y N 1.273 121.575 120.300 0.003 0.000 2.163 291 Y HA -0.164 4.432 4.550 0.077 0.000 0.288 291 Y C 1.946 177.839 175.900 -0.012 0.000 1.136 291 Y CA 2.080 60.187 58.100 0.011 0.000 1.147 291 Y CB -0.200 38.281 38.460 0.034 0.000 0.987 291 Y HN 0.312 nan 8.280 nan 0.000 0.509 292 N N 0.523 119.224 118.700 0.002 0.000 2.459 292 N HA -0.062 4.725 4.740 0.078 0.000 0.181 292 N C 1.853 177.309 175.510 -0.091 0.000 1.046 292 N CA 0.953 53.941 53.050 -0.104 0.000 0.904 292 N CB -0.545 37.941 38.487 -0.002 0.000 0.964 292 N HN 0.517 nan 8.380 nan 0.000 0.444 293 A N 0.808 123.599 122.820 -0.048 0.000 1.986 293 A HA -0.187 4.179 4.320 0.078 0.000 0.220 293 A C 2.285 179.837 177.584 -0.053 0.000 1.171 293 A CA 1.945 53.965 52.037 -0.027 0.000 0.640 293 A CB -0.770 18.225 19.000 -0.009 0.000 0.811 293 A HN 0.444 nan 8.150 nan 0.000 0.451 294 S N -1.206 114.431 115.700 -0.104 0.000 2.474 294 S HA -0.015 4.501 4.470 0.078 0.000 0.235 294 S C 1.323 175.865 174.600 -0.097 0.000 0.997 294 S CA 1.420 59.557 58.200 -0.106 0.000 0.949 294 S CB -0.177 62.929 63.200 -0.157 0.000 0.766 294 S HN 0.317 nan 8.310 nan 0.000 0.517 295 V N 0.492 120.344 119.914 -0.103 0.000 3.359 295 V HA 0.234 4.400 4.120 0.078 0.000 0.245 295 V C 1.187 177.254 176.094 -0.045 0.000 1.247 295 V CA 0.621 62.873 62.300 -0.081 0.000 1.145 295 V CB 0.941 32.698 31.823 -0.109 0.000 0.906 295 V HN 0.561 nan 8.190 nan 0.000 0.464 296 V N -1.964 117.933 119.914 -0.028 0.000 2.854 296 V HA 0.685 4.851 4.120 0.078 0.000 0.366 296 V C 1.517 177.636 176.094 0.042 0.000 1.322 296 V CA 0.274 62.580 62.300 0.010 0.000 1.243 296 V CB -0.154 31.685 31.823 0.026 0.000 1.337 296 V HN 0.176 nan 8.190 nan 0.000 0.585 297 A N 1.953 124.788 122.820 0.024 0.000 1.873 297 A HA -0.020 4.346 4.320 0.078 0.000 0.218 297 A C 2.311 179.931 177.584 0.059 0.000 1.193 297 A CA 2.472 54.531 52.037 0.037 0.000 0.629 297 A CB -1.257 17.754 19.000 0.018 0.000 0.826 297 A HN 0.938 nan 8.150 nan 0.000 0.447 298 G N -0.673 108.157 108.800 0.050 0.000 2.476 298 G HA2 -0.289 3.717 3.960 0.078 0.000 0.218 298 G HA3 -0.289 3.717 3.960 0.078 0.000 0.218 298 G C 1.771 176.735 174.900 0.108 0.000 1.164 298 G CA 1.096 46.233 45.100 0.062 0.000 0.768 298 G HN 0.598 nan 8.290 nan 0.000 0.560 299 R N -0.267 120.317 120.500 0.140 0.000 2.115 299 R HA 0.139 4.526 4.340 0.078 0.000 0.230 299 R C 2.645 179.126 176.300 0.301 0.000 1.111 299 R CA 0.631 56.904 56.100 0.288 0.000 0.976 299 R CB -0.392 30.043 30.300 0.224 0.000 0.870 299 R HN 0.335 nan 8.270 nan 0.000 0.445 300 L N 0.901 122.255 121.223 0.219 0.000 2.083 300 L HA -0.188 4.198 4.340 0.078 0.000 0.209 300 L C 2.634 179.593 176.870 0.148 0.000 1.083 300 L CA 1.341 56.321 54.840 0.234 0.000 0.752 300 L CB -0.433 41.746 42.059 0.200 0.000 0.899 300 L HN 0.196 nan 8.230 nan 0.000 0.433 301 K N 0.243 120.705 120.400 0.104 0.000 2.097 301 K HA -0.201 4.166 4.320 0.078 0.000 0.206 301 K C 1.588 178.200 176.600 0.020 0.000 1.049 301 K CA 1.670 57.993 56.287 0.059 0.000 0.933 301 K CB 0.015 32.545 32.500 0.050 0.000 0.717 301 K HN 0.227 nan 8.250 nan 0.000 0.442 302 D N 0.551 120.967 120.400 0.027 0.000 2.123 302 D HA -0.157 4.530 4.640 0.078 0.000 0.196 302 D C 1.973 178.153 176.300 -0.200 0.000 0.992 302 D CA 1.257 55.227 54.000 -0.050 0.000 0.833 302 D CB -0.239 40.573 40.800 0.019 0.000 0.954 302 D HN 0.087 nan 8.370 nan 0.000 0.455 303 V N 0.973 120.720 119.914 -0.278 0.000 2.358 303 V HA -0.138 4.029 4.120 0.078 0.000 0.246 303 V C 2.594 178.557 176.094 -0.218 0.000 1.047 303 V CA 1.948 64.001 62.300 -0.411 0.000 1.035 303 V CB -1.094 30.349 31.823 -0.633 0.000 0.658 303 V HN 0.234 nan 8.190 nan 0.000 0.452 304 G N 0.011 108.769 108.800 -0.071 0.000 2.440 304 G HA2 -0.211 3.796 3.960 0.078 0.000 0.218 304 G HA3 -0.211 3.796 3.960 0.078 0.000 0.218 304 G C 1.667 176.545 174.900 -0.036 0.000 1.154 304 G CA 1.275 46.369 45.100 -0.010 0.000 0.767 304 G HN 0.384 nan 8.290 nan 0.000 0.552 305 V N 1.509 121.394 119.914 -0.047 0.000 2.343 305 V HA -0.125 4.042 4.120 0.078 0.000 0.247 305 V C 3.316 179.372 176.094 -0.063 0.000 1.051 305 V CA 1.970 64.244 62.300 -0.043 0.000 1.036 305 V CB -0.813 30.989 31.823 -0.036 0.000 0.654 305 V HN 0.481 nan 8.190 nan 0.000 0.451 306 A N -0.610 122.147 122.820 -0.106 0.000 1.933 306 A HA -0.189 4.177 4.320 0.078 0.000 0.218 306 A C 2.130 179.660 177.584 -0.091 0.000 1.175 306 A CA 1.885 53.853 52.037 -0.115 0.000 0.628 306 A CB -0.516 18.370 19.000 -0.188 0.000 0.814 306 A HN 0.513 nan 8.150 nan 0.000 0.444 307 M N -0.935 118.610 119.600 -0.091 0.000 2.686 307 M HA 0.090 4.617 4.480 0.078 0.000 0.246 307 M C 1.346 177.630 176.300 -0.028 0.000 1.096 307 M CA 0.827 56.094 55.300 -0.055 0.000 1.076 307 M CB -0.110 32.467 32.600 -0.038 0.000 1.504 307 M HN 0.667 nan 8.290 nan 0.000 0.524 308 G N 0.590 109.373 108.800 -0.030 0.000 2.159 308 G HA2 -0.226 3.780 3.960 0.078 0.000 0.256 308 G HA3 -0.226 3.780 3.960 0.078 0.000 0.256 308 G C -0.193 174.701 174.900 -0.010 0.000 0.977 308 G CA -0.443 44.647 45.100 -0.018 0.000 0.652 308 G HN 0.294 nan 8.290 nan 0.000 0.531 309 L N 1.085 122.303 121.223 -0.008 0.000 2.426 309 L HA 0.426 4.813 4.340 0.078 0.000 0.271 309 L C 0.753 177.621 176.870 -0.002 0.000 1.169 309 L CA -0.066 54.774 54.840 -0.000 0.000 0.836 309 L CB 1.015 43.078 42.059 0.007 0.000 1.112 309 L HN 0.194 nan 8.230 nan 0.000 0.465 310 D N 3.494 123.894 120.400 0.000 0.000 2.713 310 D HA 0.131 4.818 4.640 0.078 0.000 0.229 310 D C 0.713 177.015 176.300 0.003 0.000 1.136 310 D CA 0.153 54.153 54.000 0.000 0.000 1.010 310 D CB -0.109 40.691 40.800 0.001 0.000 1.084 310 D HN 0.477 nan 8.370 nan 0.000 0.495 311 I N -1.985 118.587 120.570 0.003 0.000 4.225 311 I HA 0.425 4.641 4.170 0.078 0.000 0.327 311 I C 1.526 177.646 176.117 0.006 0.000 1.422 311 I CA -0.545 60.759 61.300 0.006 0.000 1.150 311 I CB 0.462 38.468 38.000 0.011 0.000 1.192 311 I HN 0.064 nan 8.210 nan 0.000 0.440 312 A N 2.186 125.008 122.820 0.003 0.000 1.940 312 A HA -0.156 4.211 4.320 0.078 0.000 0.219 312 A C 1.762 179.349 177.584 0.005 0.000 1.176 312 A CA 1.837 53.876 52.037 0.003 0.000 0.631 312 A CB -0.658 18.342 19.000 0.000 0.000 0.814 312 A HN 0.593 nan 8.150 nan 0.000 0.446 313 N N -0.328 118.375 118.700 0.005 0.000 2.383 313 N HA 0.189 4.976 4.740 0.078 0.000 0.192 313 N C -0.031 175.482 175.510 0.006 0.000 1.141 313 N CA 0.209 53.262 53.050 0.005 0.000 0.851 313 N CB 0.096 38.585 38.487 0.004 0.000 0.976 313 N HN 0.447 nan 8.380 nan 0.000 0.465 314 L N -0.310 120.918 121.223 0.008 0.000 2.387 314 L HA 0.460 4.847 4.340 0.078 0.000 0.266 314 L C 1.274 178.151 176.870 0.011 0.000 1.059 314 L CA -0.982 53.864 54.840 0.009 0.000 0.801 314 L CB 0.823 42.888 42.059 0.010 0.000 1.223 314 L HN -0.045 nan 8.230 nan 0.000 0.456 315 G N -0.540 108.267 108.800 0.011 0.000 2.606 315 G HA2 0.064 4.070 3.960 0.078 0.000 0.252 315 G HA3 0.064 4.070 3.960 0.078 0.000 0.252 315 G C 0.219 175.129 174.900 0.015 0.000 1.206 315 G CA -0.347 44.760 45.100 0.011 0.000 0.861 315 G HN 0.722 nan 8.290 nan 0.000 0.561 316 D N -0.234 120.177 120.400 0.017 0.000 2.149 316 D HA -0.120 4.567 4.640 0.078 0.000 0.198 316 D C 2.105 178.419 176.300 0.023 0.000 0.990 316 D CA 1.073 55.087 54.000 0.024 0.000 0.839 316 D CB 0.086 40.901 40.800 0.025 0.000 0.948 316 D HN 0.582 nan 8.370 nan 0.000 0.460 317 K N 0.675 121.084 120.400 0.016 0.000 2.097 317 K HA -0.133 4.234 4.320 0.078 0.000 0.205 317 K C 1.779 178.387 176.600 0.014 0.000 1.050 317 K CA 1.125 57.420 56.287 0.013 0.000 0.938 317 K CB 0.172 32.676 32.500 0.007 0.000 0.718 317 K HN 0.107 nan 8.250 nan 0.000 0.442 318 E N -0.852 119.356 120.200 0.014 0.000 2.112 318 E HA -0.059 4.338 4.350 0.078 0.000 0.190 318 E C 1.998 178.608 176.600 0.017 0.000 0.979 318 E CA 0.826 57.234 56.400 0.013 0.000 0.814 318 E CB -0.034 29.673 29.700 0.010 0.000 0.762 318 E HN 0.484 nan 8.360 nan 0.000 0.460 319 G N 1.470 110.283 108.800 0.021 0.000 2.402 319 G HA2 -0.248 3.759 3.960 0.078 0.000 0.216 319 G HA3 -0.248 3.759 3.960 0.078 0.000 0.216 319 G C 1.722 176.644 174.900 0.037 0.000 1.162 319 G CA 0.797 45.913 45.100 0.026 0.000 0.777 319 G HN 0.330 nan 8.290 nan 0.000 0.539 320 A N 0.831 123.676 122.820 0.041 0.000 1.902 320 A HA -0.032 4.334 4.320 0.078 0.000 0.217 320 A C 2.245 179.851 177.584 0.035 0.000 1.181 320 A CA 1.974 54.043 52.037 0.053 0.000 0.623 320 A CB -0.283 18.746 19.000 0.049 0.000 0.818 320 A HN 0.292 nan 8.150 nan 0.000 0.443 321 E N 0.062 120.274 120.200 0.021 0.000 2.106 321 E HA -0.103 4.294 4.350 0.078 0.000 0.192 321 E C 2.269 178.873 176.600 0.008 0.000 0.984 321 E CA 1.228 57.633 56.400 0.008 0.000 0.806 321 E CB -0.683 29.021 29.700 0.006 0.000 0.750 321 E HN 0.594 nan 8.360 nan 0.000 0.458 322 A N 0.814 123.643 122.820 0.016 0.000 1.930 322 A HA -0.116 4.251 4.320 0.078 0.000 0.217 322 A C 2.421 180.021 177.584 0.026 0.000 1.175 322 A CA 1.837 53.883 52.037 0.016 0.000 0.627 322 A CB -0.734 18.276 19.000 0.017 0.000 0.815 322 A HN 0.225 nan 8.150 nan 0.000 0.443 323 T N 0.369 114.951 114.554 0.047 0.000 2.737 323 T HA -0.064 4.333 4.350 0.078 0.000 0.265 323 T C 1.794 176.532 174.700 0.063 0.000 1.038 323 T CA 1.453 63.606 62.100 0.089 0.000 1.144 323 T CB -0.390 68.569 68.868 0.152 0.000 0.866 323 T HN 0.418 nan 8.240 nan 0.000 0.434 324 I N 1.085 121.660 120.570 0.009 0.000 2.264 324 I HA -0.213 4.004 4.170 0.078 0.000 0.248 324 I C 2.787 178.864 176.117 -0.066 0.000 1.111 324 I CA 1.233 62.491 61.300 -0.069 0.000 1.382 324 I CB -0.325 37.629 38.000 -0.076 0.000 1.060 324 I HN 0.203 nan 8.210 nan 0.000 0.418 325 Q N 1.215 120.995 119.800 -0.034 0.000 2.167 325 Q HA -0.108 4.278 4.340 0.078 0.000 0.202 325 Q C 2.129 178.116 176.000 -0.022 0.000 0.970 325 Q CA 1.942 57.725 55.803 -0.033 0.000 0.855 325 Q CB -0.262 28.466 28.738 -0.017 0.000 0.911 325 Q HN 0.483 nan 8.270 nan 0.000 0.438 326 A N -0.666 122.154 122.820 -0.000 0.000 1.972 326 A HA -0.100 4.266 4.320 0.078 0.000 0.219 326 A C 2.210 179.801 177.584 0.012 0.000 1.169 326 A CA 1.534 53.579 52.037 0.014 0.000 0.635 326 A CB -0.647 18.376 19.000 0.038 0.000 0.810 326 A HN 0.263 nan 8.150 nan 0.000 0.446 327 V N 0.063 119.977 119.914 0.000 0.000 2.358 327 V HA -0.236 3.931 4.120 0.078 0.000 0.246 327 V C 2.614 178.674 176.094 -0.057 0.000 1.047 327 V CA 2.063 64.349 62.300 -0.022 0.000 1.035 327 V CB -0.787 30.971 31.823 -0.108 0.000 0.658 327 V HN 0.528 nan 8.190 nan 0.000 0.452 328 R N 0.099 120.553 120.500 -0.078 0.000 2.081 328 R HA -0.154 4.233 4.340 0.078 0.000 0.235 328 R C 2.044 178.314 176.300 -0.049 0.000 1.131 328 R CA 1.733 57.783 56.100 -0.083 0.000 0.960 328 R CB -0.515 29.730 30.300 -0.093 0.000 0.856 328 R HN 0.502 nan 8.270 nan 0.000 0.436 329 D N 0.906 121.287 120.400 -0.032 0.000 2.144 329 D HA -0.141 4.545 4.640 0.078 0.000 0.199 329 D C 1.847 178.139 176.300 -0.014 0.000 0.984 329 D CA 0.758 54.746 54.000 -0.019 0.000 0.834 329 D CB -0.208 40.586 40.800 -0.011 0.000 0.955 329 D HN 0.043 nan 8.370 nan 0.000 0.465 330 L N 1.124 122.341 121.223 -0.010 0.000 1.976 330 L HA -0.067 4.320 4.340 0.078 0.000 0.209 330 L C 2.178 179.041 176.870 -0.013 0.000 1.071 330 L CA 1.995 56.833 54.840 -0.004 0.000 0.746 330 L CB -1.006 41.059 42.059 0.010 0.000 0.890 330 L HN -0.006 nan 8.230 nan 0.000 0.432 331 A N -0.334 122.471 122.820 -0.025 0.000 1.917 331 A HA -0.236 4.131 4.320 0.078 0.000 0.219 331 A C 2.444 180.010 177.584 -0.030 0.000 1.182 331 A CA 2.419 54.436 52.037 -0.034 0.000 0.633 331 A CB -1.365 17.603 19.000 -0.053 0.000 0.819 331 A HN 0.649 nan 8.150 nan 0.000 0.448 332 A N 0.106 122.909 122.820 -0.028 0.000 1.898 332 A HA -0.070 4.296 4.320 0.078 0.000 0.216 332 A C 2.479 180.052 177.584 -0.017 0.000 1.181 332 A CA 2.279 54.303 52.037 -0.023 0.000 0.620 332 A CB -1.002 17.985 19.000 -0.022 0.000 0.819 332 A HN 1.134 nan 8.150 nan 0.000 0.442 333 S N 0.344 116.036 115.700 -0.014 0.000 2.469 333 S HA -0.072 4.445 4.470 0.078 0.000 0.238 333 S C 1.379 175.974 174.600 -0.009 0.000 0.998 333 S CA 1.176 59.371 58.200 -0.009 0.000 0.957 333 S CB -0.713 62.484 63.200 -0.005 0.000 0.764 333 S HN 0.903 nan 8.310 nan 0.000 0.514 334 I N -3.386 117.178 120.570 -0.011 0.000 3.927 334 I HA 0.623 4.839 4.170 0.078 0.000 0.332 334 I C 1.101 177.209 176.117 -0.015 0.000 1.485 334 I CA -0.106 61.188 61.300 -0.010 0.000 1.131 334 I CB -0.188 37.807 38.000 -0.008 0.000 1.092 334 I HN 0.285 nan 8.210 nan 0.000 0.410 335 G N 2.200 110.989 108.800 -0.018 0.000 2.137 335 G HA2 -0.180 3.826 3.960 0.078 0.000 0.237 335 G HA3 -0.180 3.826 3.960 0.078 0.000 0.237 335 G C -0.014 174.869 174.900 -0.027 0.000 1.002 335 G CA -0.193 44.894 45.100 -0.021 0.000 0.702 335 G HN 0.349 nan 8.290 nan 0.000 0.515 336 I N 2.015 122.567 120.570 -0.031 0.000 2.474 336 I HA 0.244 4.461 4.170 0.078 0.000 0.287 336 I C -0.949 175.144 176.117 -0.040 0.000 1.048 336 I CA -2.619 58.657 61.300 -0.040 0.000 1.383 336 I CB 0.170 38.142 38.000 -0.047 0.000 1.412 336 I HN 0.008 nan 8.210 nan 0.000 0.531 337 P HA -0.025 nan 4.420 nan 0.000 0.267 337 P C 0.359 177.637 177.300 -0.037 0.000 1.195 337 P CA -0.090 62.984 63.100 -0.044 0.000 0.773 337 P CB 0.697 32.362 31.700 -0.058 0.000 0.837 338 A N 2.527 125.330 122.820 -0.028 0.000 2.014 338 A HA -0.074 4.293 4.320 0.078 0.000 0.218 338 A C 0.817 178.408 177.584 0.011 0.000 1.163 338 A CA 1.625 53.656 52.037 -0.010 0.000 0.652 338 A CB -0.792 18.206 19.000 -0.003 0.000 0.808 338 A HN 0.866 nan 8.150 nan 0.000 0.449 339 N N -4.021 114.664 118.700 -0.025 0.000 3.227 339 N HA 0.242 5.028 4.740 0.078 0.000 0.241 339 N C -0.081 175.325 175.510 -0.174 0.000 1.480 339 N CA -0.569 52.448 53.050 -0.055 0.000 0.886 339 N CB -0.024 38.448 38.487 -0.026 0.000 1.406 339 N HN -0.132 nan 8.380 nan 0.000 0.514 340 L N -0.491 120.522 121.223 -0.351 0.000 2.187 340 L HA -0.136 4.251 4.340 0.078 0.000 0.213 340 L C 1.521 178.103 176.870 -0.481 0.000 1.100 340 L CA 1.711 56.221 54.840 -0.550 0.000 0.765 340 L CB -0.928 40.491 42.059 -1.067 0.000 0.904 340 L HN 0.727 nan 8.230 nan 0.000 0.437 341 T N -0.579 113.794 114.554 -0.303 0.000 2.684 341 T HA -0.218 4.178 4.350 0.078 0.000 0.267 341 T C 1.675 176.322 174.700 -0.090 0.000 1.036 341 T CA 1.487 63.555 62.100 -0.054 0.000 1.148 341 T CB -0.195 68.715 68.868 0.070 0.000 0.863 341 T HN 0.450 nan 8.240 nan 0.000 0.436 342 E N 0.490 120.631 120.200 -0.098 0.000 2.268 342 E HA -0.011 4.386 4.350 0.078 0.000 0.195 342 E C 1.774 178.307 176.600 -0.112 0.000 0.995 342 E CA 0.366 56.715 56.400 -0.084 0.000 0.836 342 E CB -0.053 29.609 29.700 -0.064 0.000 0.763 342 E HN 0.295 nan 8.360 nan 0.000 0.491 343 L N -0.544 120.581 121.223 -0.163 0.000 2.395 343 L HA 0.032 4.419 4.340 0.078 0.000 0.218 343 L C 1.513 178.245 176.870 -0.230 0.000 1.130 343 L CA 1.439 56.171 54.840 -0.180 0.000 0.826 343 L CB -0.857 41.078 42.059 -0.206 0.000 0.941 343 L HN 0.314 nan 8.230 nan 0.000 0.451 344 G N -0.373 108.278 108.800 -0.249 0.000 2.141 344 G HA2 -0.133 3.874 3.960 0.078 0.000 0.195 344 G HA3 -0.133 3.874 3.960 0.078 0.000 0.195 344 G C 0.368 174.956 174.900 -0.519 0.000 1.012 344 G CA 0.094 45.029 45.100 -0.274 0.000 0.696 344 G HN 0.590 nan 8.290 nan 0.000 0.508 345 A N -0.019 122.487 122.820 -0.524 0.000 2.304 345 A HA 0.774 5.140 4.320 0.078 0.000 0.301 345 A C 0.259 177.884 177.584 0.068 0.000 1.132 345 A CA -0.341 51.337 52.037 -0.598 0.000 0.819 345 A CB 0.796 19.574 19.000 -0.370 0.000 1.094 345 A HN 0.193 nan 8.150 nan 0.000 0.492 346 K N 1.812 122.370 120.400 0.262 0.000 2.235 346 K HA 0.272 4.639 4.320 0.078 0.000 0.266 346 K C 0.281 176.950 176.600 0.116 0.000 0.980 346 K CA -0.585 55.824 56.287 0.204 0.000 0.849 346 K CB 1.780 34.367 32.500 0.146 0.000 1.098 346 K HN 0.732 nan 8.250 nan 0.000 0.445 347 K N 1.401 121.685 120.400 -0.193 0.000 2.160 347 K HA -0.184 4.182 4.320 0.078 0.000 0.206 347 K C 1.288 177.738 176.600 -0.250 0.000 1.047 347 K CA 1.508 57.472 56.287 -0.538 0.000 0.930 347 K CB 0.304 32.438 32.500 -0.610 0.000 0.720 347 K HN 0.573 nan 8.250 nan 0.000 0.450 348 E N 0.658 120.777 120.200 -0.135 0.000 2.516 348 E HA -0.156 4.240 4.350 0.078 0.000 0.199 348 E C 0.100 176.644 176.600 -0.093 0.000 1.069 348 E CA 1.070 57.409 56.400 -0.101 0.000 0.876 348 E CB 0.048 29.705 29.700 -0.071 0.000 0.843 348 E HN 0.305 nan 8.360 nan 0.000 0.530 349 D N 0.299 120.654 120.400 -0.075 0.000 2.367 349 D HA 0.028 4.714 4.640 0.078 0.000 0.207 349 D C 1.797 177.981 176.300 -0.193 0.000 1.034 349 D CA 0.105 54.035 54.000 -0.117 0.000 0.861 349 D CB 0.446 41.216 40.800 -0.050 0.000 0.943 349 D HN -0.030 nan 8.370 nan 0.000 0.515 350 V N 1.768 121.573 119.914 -0.182 0.000 2.278 350 V HA -0.226 3.941 4.120 0.078 0.000 0.251 350 V C -0.606 175.371 176.094 -0.194 0.000 1.062 350 V CA 1.903 64.055 62.300 -0.246 0.000 1.038 350 V CB -1.343 30.399 31.823 -0.136 0.000 0.646 350 V HN 0.197 nan 8.190 nan 0.000 0.447 351 P HA -0.161 nan 4.420 nan 0.000 0.215 351 P C 1.898 179.147 177.300 -0.086 0.000 1.153 351 P CA 1.289 64.341 63.100 -0.081 0.000 0.853 351 P CB -0.065 31.592 31.700 -0.072 0.000 0.788 352 L N -1.310 119.828 121.223 -0.142 0.000 2.072 352 L HA -0.061 4.326 4.340 0.078 0.000 0.205 352 L C 2.109 178.881 176.870 -0.163 0.000 1.079 352 L CA 1.662 56.406 54.840 -0.160 0.000 0.752 352 L CB -1.238 40.641 42.059 -0.301 0.000 0.906 352 L HN -0.134 nan 8.230 nan 0.000 0.436 353 L N -0.489 120.565 121.223 -0.281 0.000 2.056 353 L HA -0.118 4.268 4.340 0.078 0.000 0.207 353 L C 2.654 179.508 176.870 -0.027 0.000 1.078 353 L CA 1.103 55.775 54.840 -0.280 0.000 0.749 353 L CB -0.943 40.684 42.059 -0.720 0.000 0.901 353 L HN 0.354 nan 8.230 nan 0.000 0.433 354 A N -0.244 122.563 122.820 -0.022 0.000 1.969 354 A HA -0.263 4.103 4.320 0.078 0.000 0.218 354 A C 1.922 179.572 177.584 0.110 0.000 1.169 354 A CA 1.992 54.149 52.037 0.199 0.000 0.635 354 A CB -0.537 18.562 19.000 0.165 0.000 0.810 354 A HN 0.452 nan 8.150 nan 0.000 0.445 355 D N -1.349 119.099 120.400 0.081 0.000 2.123 355 D HA -0.144 4.543 4.640 0.078 0.000 0.200 355 D C 1.566 177.866 176.300 -0.001 0.000 0.976 355 D CA 1.314 55.331 54.000 0.029 0.000 0.831 355 D CB -0.128 40.674 40.800 0.003 0.000 0.974 355 D HN 0.584 nan 8.370 nan 0.000 0.469 356 H N -0.807 118.282 119.070 0.032 0.000 2.529 356 H HA 0.348 4.950 4.556 0.077 0.000 0.277 356 H C 1.815 177.207 175.328 0.106 0.000 0.999 356 H CA 0.874 56.978 56.048 0.094 0.000 1.256 356 H CB -0.030 29.850 29.762 0.195 0.000 1.402 356 H HN 0.198 nan 8.280 nan 0.000 0.566 357 A N 0.596 123.536 122.820 0.200 0.000 1.898 357 A HA -0.073 4.294 4.320 0.078 0.000 0.216 357 A C 2.121 179.692 177.584 -0.022 0.000 1.181 357 A CA 1.008 53.104 52.037 0.100 0.000 0.620 357 A CB -0.664 18.391 19.000 0.091 0.000 0.819 357 A HN 0.350 nan 8.150 nan 0.000 0.442 358 L N -0.852 120.346 121.223 -0.041 0.000 2.275 358 L HA -0.125 4.262 4.340 0.078 0.000 0.215 358 L C 2.234 179.110 176.870 0.009 0.000 1.119 358 L CA 1.171 55.985 54.840 -0.043 0.000 0.790 358 L CB -0.232 41.813 42.059 -0.023 0.000 0.919 358 L HN 0.344 nan 8.230 nan 0.000 0.443 359 K N -0.493 119.913 120.400 0.011 0.000 2.365 359 K HA -0.028 4.338 4.320 0.078 0.000 0.197 359 K C 0.365 176.996 176.600 0.053 0.000 1.042 359 K CA -0.012 56.283 56.287 0.013 0.000 0.987 359 K CB -0.039 32.438 32.500 -0.037 0.000 0.779 359 K HN 0.191 nan 8.250 nan 0.000 0.484 360 D N 0.002 120.449 120.400 0.078 0.000 2.443 360 D HA 0.023 4.710 4.640 0.078 0.000 0.239 360 D C 0.962 177.315 176.300 0.089 0.000 1.136 360 D CA 0.055 54.119 54.000 0.106 0.000 0.879 360 D CB 1.103 41.983 40.800 0.133 0.000 1.195 360 D HN 0.124 nan 8.370 nan 0.000 0.443 361 A N 2.586 125.455 122.820 0.082 0.000 1.972 361 A HA -0.189 4.177 4.320 0.078 0.000 0.219 361 A C 2.219 179.842 177.584 0.066 0.000 1.169 361 A CA 1.072 53.144 52.037 0.060 0.000 0.635 361 A CB -0.704 18.313 19.000 0.028 0.000 0.810 361 A HN 0.806 nan 8.150 nan 0.000 0.446 362 C N -0.916 118.429 119.300 0.074 0.000 2.432 362 C HA 0.143 4.649 4.460 0.078 0.000 0.282 362 C C 3.137 178.209 174.990 0.135 0.000 1.388 362 C CA 0.360 59.422 59.018 0.073 0.000 1.777 362 C CB -1.467 26.301 27.740 0.048 0.000 1.882 362 C HN 0.707 nan 8.230 nan 0.000 0.520 363 A N 0.445 123.361 122.820 0.160 0.000 1.972 363 A HA -0.127 4.240 4.320 0.078 0.000 0.219 363 A C 2.002 179.738 177.584 0.252 0.000 1.169 363 A CA 1.321 53.525 52.037 0.277 0.000 0.635 363 A CB -0.514 18.597 19.000 0.185 0.000 0.810 363 A HN 0.501 nan 8.150 nan 0.000 0.446 364 L N 0.515 121.829 121.223 0.151 0.000 2.127 364 L HA -0.119 4.267 4.340 0.078 0.000 0.211 364 L C 2.289 179.211 176.870 0.086 0.000 1.089 364 L CA 2.586 57.492 54.840 0.111 0.000 0.757 364 L CB -0.494 41.615 42.059 0.083 0.000 0.899 364 L HN 0.520 nan 8.230 nan 0.000 0.434 365 T N -3.726 110.879 114.554 0.085 0.000 3.086 365 T HA 0.137 4.533 4.350 0.078 0.000 0.250 365 T C 0.753 175.473 174.700 0.033 0.000 1.074 365 T CA -0.292 61.843 62.100 0.059 0.000 0.988 365 T CB -0.869 68.040 68.868 0.068 0.000 0.988 365 T HN 0.261 nan 8.240 nan 0.000 0.530 366 N N 3.266 121.977 118.700 0.019 0.000 2.492 366 N HA 0.146 4.933 4.740 0.078 0.000 0.262 366 N C -1.008 174.426 175.510 -0.126 0.000 1.202 366 N CA -1.664 51.330 53.050 -0.093 0.000 0.926 366 N CB 1.101 39.374 38.487 -0.357 0.000 1.078 366 N HN -0.039 nan 8.380 nan 0.000 0.454 367 P HA -0.181 nan 4.420 nan 0.000 0.218 367 P C -0.228 176.994 177.300 -0.131 0.000 1.149 367 P CA 1.221 64.266 63.100 -0.092 0.000 0.817 367 P CB 0.266 31.928 31.700 -0.064 0.000 0.785 368 R N 0.540 120.914 120.500 -0.211 0.000 2.338 368 R HA 0.216 4.603 4.340 0.078 0.000 0.317 368 R C -0.324 175.855 176.300 -0.200 0.000 0.968 368 R CA -0.491 55.478 56.100 -0.219 0.000 0.849 368 R CB 0.672 30.755 30.300 -0.362 0.000 1.128 368 R HN -0.075 nan 8.270 nan 0.000 0.448 369 Q N 2.261 122.029 119.800 -0.054 0.000 2.314 369 Q HA 0.386 4.773 4.340 0.078 0.000 0.259 369 Q C -0.348 175.765 176.000 0.189 0.000 0.951 369 Q CA -0.396 55.452 55.803 0.076 0.000 0.909 369 Q CB 2.116 30.896 28.738 0.069 0.000 1.236 369 Q HN 0.879 nan 8.270 nan 0.000 0.444 370 G N 1.697 110.717 108.800 0.366 0.000 2.600 370 G HA2 0.585 4.591 3.960 0.078 0.000 0.303 370 G HA3 0.585 4.591 3.960 0.078 0.000 0.303 370 G C -0.862 174.177 174.900 0.232 0.000 1.253 370 G CA -0.717 44.588 45.100 0.341 0.000 0.974 370 G HN 0.571 nan 8.290 nan 0.000 0.483 371 D N -1.285 119.213 120.400 0.163 0.000 2.539 371 D HA 0.331 5.017 4.640 0.078 0.000 0.276 371 D C 1.409 177.757 176.300 0.080 0.000 1.206 371 D CA -0.643 53.419 54.000 0.104 0.000 1.081 371 D CB 0.634 41.482 40.800 0.080 0.000 1.142 371 D HN 0.291 nan 8.370 nan 0.000 0.595 372 Q N -0.080 119.751 119.800 0.053 0.000 2.045 372 Q HA -0.235 4.151 4.340 0.078 0.000 0.206 372 Q C 1.610 177.637 176.000 0.045 0.000 0.991 372 Q CA 2.163 57.989 55.803 0.038 0.000 0.851 372 Q CB -0.195 28.557 28.738 0.024 0.000 0.911 372 Q HN 0.503 nan 8.270 nan 0.000 0.418 373 K N 0.063 120.491 120.400 0.048 0.000 1.977 373 K HA -0.215 4.151 4.320 0.078 0.000 0.218 373 K C 2.167 178.804 176.600 0.063 0.000 1.051 373 K CA 1.867 58.184 56.287 0.049 0.000 0.953 373 K CB -0.334 32.195 32.500 0.049 0.000 0.727 373 K HN 0.361 nan 8.250 nan 0.000 0.445 374 E N 0.431 120.684 120.200 0.088 0.000 2.147 374 E HA -0.218 4.178 4.350 0.078 0.000 0.199 374 E C 2.047 178.661 176.600 0.023 0.000 1.005 374 E CA 1.531 57.999 56.400 0.113 0.000 0.810 374 E CB -0.121 29.714 29.700 0.225 0.000 0.736 374 E HN 0.095 nan 8.360 nan 0.000 0.460 375 V N 1.134 121.052 119.914 0.007 0.000 2.323 375 V HA -0.223 3.944 4.120 0.078 0.000 0.244 375 V C 2.079 178.216 176.094 0.072 0.000 1.041 375 V CA 1.729 63.991 62.300 -0.063 0.000 1.025 375 V CB -0.445 31.340 31.823 -0.062 0.000 0.656 375 V HN 0.217 nan 8.190 nan 0.000 0.451 376 E N 0.005 120.273 120.200 0.114 0.000 2.097 376 E HA -0.274 4.122 4.350 0.078 0.000 0.196 376 E C 2.243 178.920 176.600 0.128 0.000 1.000 376 E CA 1.713 58.199 56.400 0.144 0.000 0.804 376 E CB -0.117 29.619 29.700 0.060 0.000 0.740 376 E HN 0.699 nan 8.360 nan 0.000 0.454 377 E N 0.680 120.924 120.200 0.072 0.000 2.072 377 E HA -0.164 4.233 4.350 0.078 0.000 0.191 377 E C 2.304 178.935 176.600 0.051 0.000 0.985 377 E CA 0.501 56.936 56.400 0.058 0.000 0.801 377 E CB -0.118 29.617 29.700 0.058 0.000 0.750 377 E HN 0.238 nan 8.360 nan 0.000 0.452 378 L N 0.248 121.459 121.223 -0.019 0.000 1.990 378 L HA -0.238 4.149 4.340 0.078 0.000 0.213 378 L C 2.355 179.186 176.870 -0.065 0.000 1.072 378 L CA 1.349 56.119 54.840 -0.118 0.000 0.755 378 L CB -0.233 41.609 42.059 -0.361 0.000 0.889 378 L HN 0.110 nan 8.230 nan 0.000 0.432 379 F N 0.027 119.962 119.950 -0.026 0.000 2.046 379 F HA -0.303 4.270 4.527 0.077 0.000 0.297 379 F C 2.391 178.325 175.800 0.222 0.000 1.123 379 F CA 1.735 59.776 58.000 0.067 0.000 1.199 379 F CB -0.667 38.406 39.000 0.122 0.000 0.972 379 F HN -0.024 nan 8.300 nan 0.000 0.474 380 L N -0.345 121.100 121.223 0.371 0.000 2.043 380 L HA -0.283 4.103 4.340 0.078 0.000 0.212 380 L C 2.538 179.540 176.870 0.219 0.000 1.075 380 L CA 1.764 56.734 54.840 0.218 0.000 0.752 380 L CB -1.089 40.970 42.059 0.000 0.000 0.891 380 L HN 0.250 nan 8.230 nan 0.000 0.432 381 S N -0.271 115.484 115.700 0.093 0.000 2.500 381 S HA -0.081 4.435 4.470 0.078 0.000 0.239 381 S C 1.845 176.340 174.600 -0.174 0.000 0.989 381 S CA 0.731 58.941 58.200 0.017 0.000 0.951 381 S CB -0.298 62.922 63.200 0.032 0.000 0.759 381 S HN 0.368 nan 8.310 nan 0.000 0.523 382 A N -0.069 122.592 122.820 -0.264 0.000 2.218 382 A HA 0.474 4.840 4.320 0.078 0.000 0.209 382 A C 0.480 177.856 177.584 -0.347 0.000 1.168 382 A CA -0.266 51.312 52.037 -0.765 0.000 0.804 382 A CB -0.379 18.286 19.000 -0.558 0.000 0.834 382 A HN 0.435 nan 8.150 nan 0.000 0.482 383 F N 0.000 119.853 119.950 -0.162 0.000 2.286 383 F HA 0.000 4.574 4.527 0.078 0.000 0.279 383 F CA 0.000 57.956 58.000 -0.073 0.000 1.383 383 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 383 F HN 0.000 nan 8.300 nan 0.000 0.574