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 3mmu_1_F DATA FIRST_RESID 3 DATA SEQUENCE VDPFERNKIL GRGINIGNAL EAPNEGDWGV VIKDEFFDII KEAGFSHVRI DATA SEQUENCE PIRWSTHAYA FPPYKIMDRF FKRVDEVING ALKRGLAVVI NIHHYEELMN DATA SEQUENCE DPEEHKERFL ALWKQIADRY KDYPETLFFE ILNEPHGNLT PEKWNELLEE DATA SEQUENCE ALKVIRSIDK KHTIIIGTAE WGGISALEKL SVPKWEKNSI VTIHYYNPFE DATA SEQUENCE FTHQGAEWVE GSEKWLGRKW GSPDDQKHLI EEFNFIEEWS KKNKRPIYIG DATA SEQUENCE EFGAYRKADL ESRIKWTSFV VREMEKRRWS WAYWEFCSGF GVYDTLRKTW DATA SEQUENCE NKDLLEALI 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.098 176.094 0.007 0.000 1.182 3 V CA 0.000 62.288 62.300 -0.019 0.000 1.235 3 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 4 D N 7.893 128.308 120.400 0.027 0.000 2.396 4 D HA 0.520 5.160 4.640 -0.001 0.000 0.225 4 D C -1.433 174.912 176.300 0.075 0.000 1.121 4 D CA -2.040 52.006 54.000 0.076 0.000 0.853 4 D CB 2.340 43.199 40.800 0.098 0.000 1.043 4 D HN 0.444 nan 8.370 nan 0.000 0.500 5 P HA -0.121 nan 4.420 nan 0.000 0.220 5 P C 1.386 178.634 177.300 -0.087 0.000 1.148 5 P CA 0.746 63.817 63.100 -0.049 0.000 0.803 5 P CB 0.102 31.716 31.700 -0.143 0.000 0.782 6 F N 0.620 120.595 119.950 0.041 0.000 2.206 6 F HA -0.062 4.464 4.527 -0.001 0.000 0.298 6 F C 2.573 178.402 175.800 0.047 0.000 1.090 6 F CA 1.071 59.101 58.000 0.049 0.000 1.323 6 F CB -0.611 38.415 39.000 0.043 0.000 1.028 6 F HN -0.136 nan 8.300 nan 0.000 0.492 7 E N 0.189 120.514 120.200 0.208 0.000 2.106 7 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 7 E C 2.370 179.031 176.600 0.102 0.000 0.984 7 E CA 0.651 57.127 56.400 0.127 0.000 0.806 7 E CB -0.157 29.596 29.700 0.087 0.000 0.750 7 E HN 0.262 nan 8.360 nan 0.000 0.458 8 R N 0.682 121.241 120.500 0.098 0.000 2.092 8 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 8 R C 1.965 178.373 176.300 0.179 0.000 1.119 8 R CA 0.842 57.033 56.100 0.152 0.000 0.970 8 R CB -0.670 29.707 30.300 0.129 0.000 0.864 8 R HN 0.136 nan 8.270 nan 0.000 0.440 9 N N 1.289 120.031 118.700 0.071 0.000 2.244 9 N HA -0.144 4.596 4.740 -0.001 0.000 0.183 9 N C 1.620 177.130 175.510 -0.001 0.000 1.016 9 N CA 1.202 54.236 53.050 -0.026 0.000 0.866 9 N CB 0.006 38.476 38.487 -0.029 0.000 0.980 9 N HN 0.177 nan 8.380 nan 0.000 0.430 10 K N 0.324 120.763 120.400 0.066 0.000 2.057 10 K HA -0.040 4.279 4.320 -0.001 0.000 0.206 10 K C 1.911 178.531 176.600 0.034 0.000 1.050 10 K CA 0.977 57.301 56.287 0.062 0.000 0.935 10 K CB -0.173 32.376 32.500 0.081 0.000 0.715 10 K HN 0.186 nan 8.250 nan 0.000 0.439 11 I N 1.360 121.963 120.570 0.056 0.000 2.208 11 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 11 I C 2.361 178.495 176.117 0.028 0.000 1.097 11 I CA 0.588 61.930 61.300 0.071 0.000 1.363 11 I CB -0.227 37.850 38.000 0.128 0.000 1.051 11 I HN 0.227 nan 8.210 nan 0.000 0.413 12 L N 0.730 121.898 121.223 -0.091 0.000 1.970 12 L HA -0.030 4.310 4.340 -0.001 0.000 0.212 12 L C 1.621 178.383 176.870 -0.179 0.000 1.071 12 L CA 2.111 56.701 54.840 -0.417 0.000 0.751 12 L CB -1.330 40.184 42.059 -0.909 0.000 0.889 12 L HN 0.447 nan 8.230 nan 0.000 0.432 13 G N -0.702 108.027 108.800 -0.117 0.000 2.582 13 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.288 13 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.288 13 G C 0.104 174.923 174.900 -0.136 0.000 1.247 13 G CA 0.466 45.523 45.100 -0.071 0.000 0.972 13 G HN 0.567 nan 8.290 nan 0.000 0.557 14 R N 0.637 120.944 120.500 -0.321 0.000 2.357 14 R HA 0.563 4.903 4.340 -0.001 0.000 0.296 14 R C 0.634 176.683 176.300 -0.419 0.000 1.052 14 R CA 0.373 55.956 56.100 -0.862 0.000 0.988 14 R CB 1.153 30.914 30.300 -0.898 0.000 1.025 14 R HN 1.040 nan 8.270 nan 0.000 0.469 15 G N 1.521 110.025 108.800 -0.494 0.000 2.721 15 G HA2 0.648 4.607 3.960 -0.001 0.000 0.296 15 G HA3 0.648 4.607 3.960 -0.001 0.000 0.296 15 G C -1.691 173.113 174.900 -0.160 0.000 1.383 15 G CA -0.562 44.192 45.100 -0.577 0.000 0.788 15 G HN 0.492 nan 8.290 nan 0.000 0.500 16 I N -0.024 120.335 120.570 -0.352 0.000 2.692 16 I HA 0.359 4.529 4.170 -0.001 0.000 0.293 16 I C -1.024 175.037 176.117 -0.094 0.000 1.200 16 I CA -1.017 60.168 61.300 -0.192 0.000 1.036 16 I CB 2.169 39.849 38.000 -0.533 0.000 1.258 16 I HN 0.379 nan 8.210 nan 0.000 0.421 17 N N 7.486 126.175 118.700 -0.018 0.000 2.497 17 N HA 0.354 5.094 4.740 -0.001 0.000 0.271 17 N C -0.721 174.675 175.510 -0.191 0.000 1.142 17 N CA 0.115 53.125 53.050 -0.067 0.000 0.965 17 N CB 1.379 39.803 38.487 -0.105 0.000 1.077 17 N HN 0.427 nan 8.380 nan 0.000 0.462 18 I N 2.054 122.545 120.570 -0.132 0.000 2.317 18 I HA 0.216 4.386 4.170 -0.001 0.000 0.286 18 I C 1.157 177.184 176.117 -0.150 0.000 1.119 18 I CA -0.470 60.757 61.300 -0.122 0.000 1.228 18 I CB 0.482 38.443 38.000 -0.066 0.000 1.476 18 I HN 0.381 nan 8.210 nan 0.000 0.514 19 G N 2.735 111.323 108.800 -0.353 0.000 2.557 19 G HA2 0.214 4.173 3.960 -0.001 0.000 0.302 19 G HA3 0.214 4.173 3.960 -0.001 0.000 0.302 19 G C 0.477 175.335 174.900 -0.070 0.000 1.311 19 G CA -0.482 44.417 45.100 -0.335 0.000 1.030 19 G HN 0.637 nan 8.290 nan 0.000 0.509 20 N N -1.529 117.273 118.700 0.169 0.000 2.708 20 N HA -0.228 4.511 4.740 -0.001 0.000 0.249 20 N C 0.678 176.314 175.510 0.209 0.000 1.097 20 N CA 1.033 54.276 53.050 0.321 0.000 0.710 20 N CB -0.955 37.673 38.487 0.236 0.000 1.032 20 N HN 0.826 nan 8.380 nan 0.000 0.551 21 A N -0.260 122.631 122.820 0.118 0.000 2.185 21 A HA 0.440 4.760 4.320 -0.001 0.000 0.208 21 A C 1.665 179.246 177.584 -0.005 0.000 2.237 21 A CA -0.062 52.008 52.037 0.056 0.000 1.587 21 A CB -0.352 18.678 19.000 0.052 0.000 1.091 21 A HN 0.079 nan 8.150 nan 0.000 0.449 22 L N 1.214 122.428 121.223 -0.015 0.000 2.552 22 L HA 0.004 4.343 4.340 -0.001 0.000 0.227 22 L C 2.036 178.883 176.870 -0.037 0.000 1.146 22 L CA 1.068 55.892 54.840 -0.028 0.000 0.858 22 L CB -0.014 42.004 42.059 -0.070 0.000 0.969 22 L HN 0.754 nan 8.230 nan 0.000 0.451 23 E N 0.567 120.744 120.200 -0.039 0.000 2.474 23 E HA 0.099 4.449 4.350 -0.001 0.000 0.195 23 E C 0.728 177.203 176.600 -0.208 0.000 1.039 23 E CA 0.088 56.500 56.400 0.020 0.000 0.881 23 E CB 0.235 29.994 29.700 0.099 0.000 0.970 23 E HN 0.234 nan 8.360 nan 0.000 0.486 24 A N 2.287 124.774 122.820 -0.556 0.000 2.310 24 A HA 0.334 4.654 4.320 -0.001 0.000 0.260 24 A C -1.486 175.646 177.584 -0.754 0.000 1.112 24 A CA -1.021 50.208 52.037 -1.346 0.000 0.804 24 A CB -0.021 18.279 19.000 -1.166 0.000 1.081 24 A HN -0.038 nan 8.150 nan 0.000 0.499 25 P HA -0.077 nan 4.420 nan 0.000 0.216 25 P C 0.035 177.140 177.300 -0.325 0.000 1.153 25 P CA 1.341 64.189 63.100 -0.420 0.000 0.858 25 P CB 0.106 31.626 31.700 -0.300 0.000 0.789 26 N N -1.263 117.296 118.700 -0.234 0.000 2.262 26 N HA 0.101 4.841 4.740 -0.001 0.000 0.295 26 N C -0.777 174.683 175.510 -0.085 0.000 1.161 26 N CA -0.626 52.388 53.050 -0.060 0.000 0.767 26 N CB 1.688 40.157 38.487 -0.030 0.000 1.499 26 N HN -0.044 nan 8.380 nan 0.000 0.476 27 E N 0.072 120.263 120.200 -0.015 0.000 2.493 27 E HA 0.170 4.519 4.350 -0.001 0.000 0.255 27 E C 0.758 177.347 176.600 -0.019 0.000 0.999 27 E CA 0.910 57.296 56.400 -0.024 0.000 0.934 27 E CB 0.011 29.704 29.700 -0.010 0.000 0.940 27 E HN 0.828 nan 8.360 nan 0.000 0.473 28 G N 4.664 113.461 108.800 -0.005 0.000 2.232 28 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.226 28 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.226 28 G C 0.725 175.653 174.900 0.047 0.000 0.996 28 G CA 0.225 45.341 45.100 0.027 0.000 0.626 28 G HN 0.655 nan 8.290 nan 0.000 0.509 29 D N -0.327 120.072 120.400 -0.002 0.000 2.182 29 D HA -0.040 4.599 4.640 -0.001 0.000 0.201 29 D C 1.385 177.855 176.300 0.285 0.000 0.986 29 D CA 1.092 55.117 54.000 0.041 0.000 0.847 29 D CB -0.102 40.622 40.800 -0.127 0.000 0.942 29 D HN 0.612 nan 8.370 nan 0.000 0.467 30 W N -0.201 121.105 121.300 0.011 0.000 3.102 30 W HA 0.471 5.131 4.660 -0.001 0.000 0.401 30 W C 1.385 177.911 176.519 0.011 0.000 1.070 30 W CA 0.116 57.465 57.345 0.008 0.000 1.921 30 W CB -0.016 29.453 29.460 0.015 0.000 1.118 30 W HN 0.090 nan 8.180 nan 0.000 0.647 31 G N -0.476 108.446 108.800 0.204 0.000 2.238 31 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 31 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 31 G C -0.340 174.622 174.900 0.104 0.000 0.996 31 G CA -0.077 45.097 45.100 0.123 0.000 0.632 31 G HN -0.021 nan 8.290 nan 0.000 0.503 32 V N 1.308 121.294 119.914 0.120 0.000 2.487 32 V HA 0.702 4.821 4.120 -0.001 0.000 0.298 32 V C 0.048 176.203 176.094 0.101 0.000 1.028 32 V CA -0.812 61.565 62.300 0.128 0.000 0.860 32 V CB 1.951 33.858 31.823 0.139 0.000 0.991 32 V HN 0.297 nan 8.190 nan 0.000 0.427 33 V N 5.842 125.808 119.914 0.087 0.000 2.417 33 V HA 0.450 4.569 4.120 -0.001 0.000 0.291 33 V C 0.104 176.171 176.094 -0.045 0.000 1.024 33 V CA -0.556 61.751 62.300 0.010 0.000 0.861 33 V CB 1.906 33.712 31.823 -0.029 0.000 0.985 33 V HN 0.710 nan 8.190 nan 0.000 0.436 34 I N 5.916 126.437 120.570 -0.081 0.000 2.471 34 I HA 0.128 4.297 4.170 -0.001 0.000 0.294 34 I C 0.495 176.289 176.117 -0.538 0.000 1.123 34 I CA -0.100 61.072 61.300 -0.214 0.000 1.336 34 I CB -0.029 37.926 38.000 -0.075 0.000 1.430 34 I HN 0.417 nan 8.210 nan 0.000 0.533 35 K N 4.728 124.388 120.400 -1.234 0.000 2.298 35 K HA 0.028 4.347 4.320 -0.001 0.000 0.280 35 K C 0.733 176.865 176.600 -0.780 0.000 1.032 35 K CA -0.079 55.617 56.287 -0.984 0.000 0.958 35 K CB 0.960 32.803 32.500 -1.095 0.000 0.978 35 K HN 0.457 nan 8.250 nan 0.000 0.472 36 D N 2.153 122.352 120.400 -0.334 0.000 2.158 36 D HA -0.216 4.423 4.640 -0.001 0.000 0.197 36 D C 1.422 177.677 176.300 -0.075 0.000 0.995 36 D CA 1.532 55.491 54.000 -0.068 0.000 0.846 36 D CB 0.293 41.115 40.800 0.037 0.000 0.941 36 D HN 0.707 nan 8.370 nan 0.000 0.456 37 E N -1.257 118.859 120.200 -0.140 0.000 2.171 37 E HA -0.216 4.133 4.350 -0.001 0.000 0.197 37 E C 1.655 178.269 176.600 0.023 0.000 0.997 37 E CA 0.735 57.117 56.400 -0.031 0.000 0.810 37 E CB -0.169 29.522 29.700 -0.015 0.000 0.738 37 E HN 0.321 nan 8.360 nan 0.000 0.467 38 F N -0.016 119.727 119.950 -0.345 0.000 2.154 38 F HA -0.189 4.337 4.527 -0.001 0.000 0.301 38 F C 1.932 177.410 175.800 -0.537 0.000 1.087 38 F CA 0.884 58.548 58.000 -0.561 0.000 1.274 38 F CB -1.068 37.410 39.000 -0.870 0.000 1.009 38 F HN 0.106 nan 8.300 nan 0.000 0.485 39 F N 0.372 120.337 119.950 0.026 0.000 2.234 39 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 39 F C 2.231 178.043 175.800 0.019 0.000 1.087 39 F CA 0.828 58.818 58.000 -0.015 0.000 1.340 39 F CB -1.045 37.949 39.000 -0.010 0.000 1.031 39 F HN -0.033 nan 8.300 nan 0.000 0.500 40 D N 0.488 121.000 120.400 0.187 0.000 2.097 40 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 40 D C 2.482 178.870 176.300 0.146 0.000 0.984 40 D CA 1.309 55.397 54.000 0.147 0.000 0.826 40 D CB -0.417 40.456 40.800 0.122 0.000 0.973 40 D HN 0.257 nan 8.370 nan 0.000 0.460 41 I N 0.918 121.560 120.570 0.121 0.000 2.163 41 I HA -0.245 3.925 4.170 -0.001 0.000 0.243 41 I C 2.466 178.766 176.117 0.305 0.000 1.085 41 I CA 0.896 62.293 61.300 0.162 0.000 1.347 41 I CB -0.143 37.827 38.000 -0.051 0.000 1.044 41 I HN -0.062 nan 8.210 nan 0.000 0.408 42 I N 0.265 120.939 120.570 0.173 0.000 2.286 42 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 42 I C 2.526 178.830 176.117 0.312 0.000 1.104 42 I CA 1.005 62.463 61.300 0.264 0.000 1.397 42 I CB -0.221 37.745 38.000 -0.057 0.000 1.072 42 I HN 0.103 nan 8.210 nan 0.000 0.417 43 K N 1.459 121.985 120.400 0.210 0.000 2.057 43 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 43 K C 1.853 178.529 176.600 0.127 0.000 1.050 43 K CA 1.588 57.973 56.287 0.163 0.000 0.935 43 K CB -0.178 32.400 32.500 0.131 0.000 0.715 43 K HN 0.277 nan 8.250 nan 0.000 0.439 44 E N -0.678 119.606 120.200 0.140 0.000 2.204 44 E HA -0.127 4.223 4.350 -0.001 0.000 0.195 44 E C 1.517 178.147 176.600 0.050 0.000 0.990 44 E CA 0.949 57.411 56.400 0.104 0.000 0.821 44 E CB -0.078 29.705 29.700 0.139 0.000 0.750 44 E HN 0.413 nan 8.360 nan 0.000 0.477 45 A N -0.054 122.802 122.820 0.059 0.000 2.208 45 A HA 0.220 4.540 4.320 -0.001 0.000 0.209 45 A C 1.730 179.139 177.584 -0.291 0.000 1.161 45 A CA 0.939 52.870 52.037 -0.176 0.000 0.782 45 A CB -0.006 18.776 19.000 -0.363 0.000 0.816 45 A HN 0.343 nan 8.150 nan 0.000 0.477 46 G N -2.297 106.408 108.800 -0.159 0.000 2.184 46 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.206 46 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.206 46 G C -0.034 174.711 174.900 -0.258 0.000 0.995 46 G CA -0.172 44.795 45.100 -0.221 0.000 0.651 46 G HN 0.264 nan 8.290 nan 0.000 0.511 47 F N 1.184 121.099 119.950 -0.059 0.000 2.459 47 F HA 0.550 5.076 4.527 -0.001 0.000 0.346 47 F C 1.701 177.465 175.800 -0.060 0.000 1.128 47 F CA 0.741 58.693 58.000 -0.080 0.000 1.268 47 F CB 1.689 40.652 39.000 -0.062 0.000 1.161 47 F HN 0.034 nan 8.300 nan 0.000 0.583 48 S N 0.697 116.461 115.700 0.107 0.000 2.470 48 S HA -0.009 4.461 4.470 -0.001 0.000 0.222 48 S C 0.047 174.744 174.600 0.162 0.000 1.024 48 S CA 0.252 58.509 58.200 0.095 0.000 0.931 48 S CB -0.308 62.926 63.200 0.057 0.000 0.791 48 S HN 0.768 nan 8.310 nan 0.000 0.513 49 H N -0.739 118.369 119.070 0.064 0.000 2.990 49 H HA 0.609 5.164 4.556 -0.001 0.000 0.343 49 H C -1.321 174.044 175.328 0.062 0.000 1.270 49 H CA -0.597 55.477 56.048 0.044 0.000 1.118 49 H CB 1.299 31.042 29.762 -0.032 0.000 1.861 49 H HN 0.095 nan 8.280 nan 0.000 0.544 50 V N -0.159 119.837 119.914 0.136 0.000 2.680 50 V HA 0.632 4.752 4.120 -0.001 0.000 0.309 50 V C 0.042 176.310 176.094 0.290 0.000 1.052 50 V CA -1.126 61.227 62.300 0.088 0.000 0.908 50 V CB 1.808 33.712 31.823 0.136 0.000 1.001 50 V HN 0.902 nan 8.190 nan 0.000 0.431 51 R N 4.125 124.777 120.500 0.252 0.000 2.294 51 R HA 0.645 4.985 4.340 -0.001 0.000 0.319 51 R C -1.161 175.262 176.300 0.205 0.000 0.984 51 R CA -0.741 55.549 56.100 0.317 0.000 0.861 51 R CB 1.235 31.785 30.300 0.416 0.000 1.104 51 R HN 0.796 nan 8.270 nan 0.000 0.451 52 I N 6.959 127.650 120.570 0.202 0.000 2.388 52 I HA 0.314 4.484 4.170 -0.001 0.000 0.281 52 I C -2.288 173.902 176.117 0.123 0.000 1.046 52 I CA -3.022 58.357 61.300 0.132 0.000 1.187 52 I CB 1.065 39.133 38.000 0.114 0.000 1.351 52 I HN 0.433 nan 8.210 nan 0.000 0.472 53 P HA 0.284 nan 4.420 nan 0.000 0.267 53 P C -0.438 176.841 177.300 -0.035 0.000 1.209 53 P CA 0.325 63.382 63.100 -0.073 0.000 0.763 53 P CB 0.605 32.063 31.700 -0.404 0.000 0.816 54 I N 3.202 123.801 120.570 0.047 0.000 2.499 54 I HA 0.379 4.549 4.170 -0.001 0.000 0.288 54 I C 0.505 176.594 176.117 -0.046 0.000 1.048 54 I CA -0.821 60.427 61.300 -0.086 0.000 1.062 54 I CB 2.510 40.326 38.000 -0.307 0.000 1.238 54 I HN 0.091 nan 8.210 nan 0.000 0.426 55 R N 4.832 125.282 120.500 -0.084 0.000 2.391 55 R HA 0.225 4.564 4.340 -0.001 0.000 0.310 55 R C -0.155 176.030 176.300 -0.193 0.000 1.174 55 R CA -0.180 55.885 56.100 -0.057 0.000 1.118 55 R CB 0.323 30.577 30.300 -0.076 0.000 1.134 55 R HN 0.640 nan 8.270 nan 0.000 0.524 56 W N 1.095 122.344 121.300 -0.083 0.000 2.518 56 W HA -0.112 4.548 4.660 -0.001 0.000 0.273 56 W C 2.260 178.551 176.519 -0.380 0.000 1.247 56 W CA 0.953 58.183 57.345 -0.193 0.000 1.288 56 W CB 0.105 29.434 29.460 -0.220 0.000 1.107 56 W HN 0.547 nan 8.180 nan 0.000 0.586 57 S N -0.567 114.968 115.700 -0.275 0.000 2.419 57 S HA -0.178 4.291 4.470 -0.001 0.000 0.233 57 S C 1.519 175.851 174.600 -0.448 0.000 1.016 57 S CA 1.606 59.485 58.200 -0.534 0.000 0.974 57 S CB -1.258 61.370 63.200 -0.954 0.000 0.786 57 S HN 0.303 nan 8.310 nan 0.000 0.492 58 T N -1.831 112.395 114.554 -0.547 0.000 3.163 58 T HA 0.230 4.580 4.350 -0.001 0.000 0.252 58 T C 0.399 174.492 174.700 -1.011 0.000 1.056 58 T CA -0.197 61.480 62.100 -0.705 0.000 0.947 58 T CB -0.304 68.121 68.868 -0.739 0.000 1.016 58 T HN 0.566 nan 8.240 nan 0.000 0.554 59 H N 0.417 119.182 119.070 -0.508 0.000 2.777 59 H HA 0.694 5.249 4.556 -0.001 0.000 0.244 59 H C 0.007 175.107 175.328 -0.380 0.000 1.185 59 H CA -0.404 55.309 56.048 -0.558 0.000 0.945 59 H CB 0.553 29.660 29.762 -1.093 0.000 1.994 59 H HN 0.518 nan 8.280 nan 0.000 0.638 60 A N 0.297 122.956 122.820 -0.268 0.000 2.539 60 A HA 0.529 4.849 4.320 -0.001 0.000 0.296 60 A C -1.259 176.200 177.584 -0.208 0.000 1.073 60 A CA -0.702 51.208 52.037 -0.212 0.000 0.700 60 A CB 1.299 20.245 19.000 -0.089 0.000 1.296 60 A HN 0.169 nan 8.150 nan 0.000 0.405 61 Y N 0.672 120.991 120.300 0.032 0.000 2.578 61 Y HA 0.226 4.775 4.550 -0.001 0.000 0.339 61 Y C 1.680 177.610 175.900 0.049 0.000 1.231 61 Y CA 0.897 59.019 58.100 0.036 0.000 1.461 61 Y CB 0.903 39.397 38.460 0.055 0.000 1.323 61 Y HN 0.805 nan 8.280 nan 0.000 0.590 62 A N 3.001 125.879 122.820 0.097 0.000 2.016 62 A HA 0.058 4.378 4.320 -0.001 0.000 0.217 62 A C -0.060 177.348 177.584 -0.293 0.000 1.162 62 A CA 0.832 52.745 52.037 -0.206 0.000 0.662 62 A CB -0.273 18.386 19.000 -0.570 0.000 0.812 62 A HN 0.547 nan 8.150 nan 0.000 0.450 63 F N -1.220 118.797 119.950 0.111 0.000 2.556 63 F HA 0.521 5.048 4.527 -0.001 0.000 0.327 63 F C -2.453 172.934 175.800 -0.689 0.000 1.059 63 F CA -3.118 54.779 58.000 -0.171 0.000 0.953 63 F CB 0.717 39.656 39.000 -0.102 0.000 1.227 63 F HN -0.231 nan 8.300 nan 0.000 0.478 64 P HA -0.001 nan 4.420 nan 0.000 0.264 64 P C -1.931 175.163 177.300 -0.344 0.000 1.183 64 P CA -0.563 61.997 63.100 -0.900 0.000 0.763 64 P CB -0.015 31.426 31.700 -0.430 0.000 0.807 65 P HA 0.077 nan 4.420 nan 0.000 0.256 65 P C -0.698 176.625 177.300 0.037 0.000 1.384 65 P CA -0.327 62.701 63.100 -0.119 0.000 0.879 65 P CB -0.213 31.483 31.700 -0.007 0.000 1.403 66 Y N -1.639 118.741 120.300 0.134 0.000 3.168 66 Y HA -0.250 4.299 4.550 -0.001 0.000 0.207 66 Y C 0.711 176.691 175.900 0.133 0.000 1.280 66 Y CA 0.143 58.323 58.100 0.133 0.000 1.235 66 Y CB -2.753 35.755 38.460 0.081 0.000 1.370 66 Y HN 0.136 nan 8.280 nan 0.000 0.537 67 K N 1.252 121.855 120.400 0.338 0.000 2.379 67 K HA 0.341 4.660 4.320 -0.001 0.000 0.284 67 K C 0.285 176.990 176.600 0.176 0.000 1.044 67 K CA -0.314 56.145 56.287 0.288 0.000 0.974 67 K CB 0.357 33.068 32.500 0.351 0.000 0.962 67 K HN 0.376 nan 8.250 nan 0.000 0.474 68 I N 5.184 125.805 120.570 0.085 0.000 2.588 68 I HA -0.035 4.134 4.170 -0.001 0.000 0.283 68 I C 0.805 176.941 176.117 0.032 0.000 1.119 68 I CA -0.184 61.090 61.300 -0.043 0.000 1.419 68 I CB 0.770 38.575 38.000 -0.325 0.000 1.394 68 I HN 0.484 nan 8.210 nan 0.000 0.562 69 M N 5.039 124.623 119.600 -0.026 0.000 2.248 69 M HA -0.024 4.455 4.480 -0.001 0.000 0.345 69 M C 1.090 177.489 176.300 0.165 0.000 1.243 69 M CA 0.357 55.677 55.300 0.032 0.000 1.090 69 M CB -0.004 32.584 32.600 -0.020 0.000 1.683 69 M HN 0.530 nan 8.290 nan 0.000 0.450 70 D N 1.974 122.487 120.400 0.188 0.000 2.144 70 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 70 D C 1.763 178.176 176.300 0.189 0.000 0.984 70 D CA 1.231 55.365 54.000 0.224 0.000 0.834 70 D CB -0.115 40.780 40.800 0.159 0.000 0.955 70 D HN 0.593 nan 8.370 nan 0.000 0.465 71 R N -0.345 120.236 120.500 0.135 0.000 2.096 71 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 71 R C 2.191 178.550 176.300 0.098 0.000 1.127 71 R CA 0.887 57.047 56.100 0.099 0.000 0.968 71 R CB -0.337 30.007 30.300 0.074 0.000 0.861 71 R HN 0.107 nan 8.270 nan 0.000 0.440 72 F N -0.041 119.868 119.950 -0.069 0.000 2.206 72 F HA -0.064 4.462 4.527 -0.001 0.000 0.298 72 F C 1.626 177.391 175.800 -0.059 0.000 1.090 72 F CA 0.896 58.775 58.000 -0.201 0.000 1.323 72 F CB -0.255 38.513 39.000 -0.388 0.000 1.028 72 F HN -0.064 nan 8.300 nan 0.000 0.492 73 F N 1.248 121.234 119.950 0.061 0.000 2.126 73 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 73 F C 2.334 178.123 175.800 -0.019 0.000 1.096 73 F CA 1.482 59.521 58.000 0.065 0.000 1.255 73 F CB -0.797 38.265 39.000 0.103 0.000 0.997 73 F HN -0.089 nan 8.300 nan 0.000 0.479 74 K N -0.688 119.818 120.400 0.176 0.000 2.097 74 K HA -0.196 4.123 4.320 -0.001 0.000 0.205 74 K C 2.225 178.828 176.600 0.005 0.000 1.050 74 K CA 1.130 57.468 56.287 0.085 0.000 0.938 74 K CB -0.167 32.372 32.500 0.066 0.000 0.718 74 K HN -0.017 nan 8.250 nan 0.000 0.442 75 R N 1.369 121.806 120.500 -0.105 0.000 2.073 75 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 75 R C 1.917 178.078 176.300 -0.232 0.000 1.134 75 R CA 1.378 57.360 56.100 -0.197 0.000 0.952 75 R CB -0.781 29.330 30.300 -0.315 0.000 0.850 75 R HN -0.041 nan 8.270 nan 0.000 0.433 76 V N 1.298 121.010 119.914 -0.338 0.000 2.343 76 V HA -0.228 3.891 4.120 -0.001 0.000 0.247 76 V C 1.701 177.801 176.094 0.010 0.000 1.051 76 V CA 2.204 64.369 62.300 -0.225 0.000 1.036 76 V CB -0.668 31.023 31.823 -0.220 0.000 0.654 76 V HN 0.312 nan 8.190 nan 0.000 0.451 77 D N -0.055 120.434 120.400 0.149 0.000 2.133 77 D HA -0.242 4.397 4.640 -0.001 0.000 0.192 77 D C 2.185 178.556 176.300 0.119 0.000 1.001 77 D CA 1.847 55.976 54.000 0.215 0.000 0.844 77 D CB -0.236 40.700 40.800 0.227 0.000 0.944 77 D HN 0.610 nan 8.370 nan 0.000 0.447 78 E N 0.075 120.308 120.200 0.055 0.000 2.110 78 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 78 E C 2.025 178.643 176.600 0.030 0.000 0.988 78 E CA 0.729 57.149 56.400 0.033 0.000 0.804 78 E CB 0.185 29.890 29.700 0.009 0.000 0.745 78 E HN 0.058 nan 8.360 nan 0.000 0.458 79 V N 1.109 121.036 119.914 0.020 0.000 2.323 79 V HA -0.244 3.876 4.120 -0.001 0.000 0.244 79 V C 2.347 178.405 176.094 -0.061 0.000 1.041 79 V CA 1.537 63.883 62.300 0.077 0.000 1.025 79 V CB -0.361 31.498 31.823 0.061 0.000 0.656 79 V HN 0.319 nan 8.190 nan 0.000 0.451 80 I N 0.808 121.343 120.570 -0.058 0.000 2.127 80 I HA -0.289 3.880 4.170 -0.001 0.000 0.241 80 I C 2.448 178.502 176.117 -0.105 0.000 1.075 80 I CA 2.358 63.608 61.300 -0.083 0.000 1.334 80 I CB -0.584 37.374 38.000 -0.071 0.000 1.040 80 I HN 0.422 nan 8.210 nan 0.000 0.405 81 N N 1.154 119.842 118.700 -0.020 0.000 2.166 81 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 81 N C 1.889 177.307 175.510 -0.153 0.000 1.019 81 N CA 1.627 54.653 53.050 -0.041 0.000 0.856 81 N CB -0.322 38.179 38.487 0.024 0.000 0.993 81 N HN 0.292 nan 8.380 nan 0.000 0.426 82 G N -0.420 108.249 108.800 -0.218 0.000 2.440 82 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.218 82 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.218 82 G C 1.538 175.995 174.900 -0.739 0.000 1.154 82 G CA 0.957 45.878 45.100 -0.298 0.000 0.767 82 G HN 0.508 nan 8.290 nan 0.000 0.552 83 A N 0.476 122.558 122.820 -1.230 0.000 1.872 83 A HA 0.219 4.539 4.320 -0.001 0.000 0.214 83 A C 2.411 179.773 177.584 -0.369 0.000 1.187 83 A CA 0.978 52.373 52.037 -1.070 0.000 0.614 83 A CB -0.403 18.061 19.000 -0.893 0.000 0.826 83 A HN 0.316 nan 8.150 nan 0.000 0.442 84 L N -0.363 120.712 121.223 -0.245 0.000 2.127 84 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 84 L C 2.607 179.425 176.870 -0.086 0.000 1.089 84 L CA 1.838 56.615 54.840 -0.106 0.000 0.757 84 L CB -0.398 41.622 42.059 -0.065 0.000 0.899 84 L HN 0.453 nan 8.230 nan 0.000 0.434 85 K N 0.351 120.686 120.400 -0.110 0.000 2.209 85 K HA -0.172 4.148 4.320 -0.001 0.000 0.204 85 K C 1.855 178.437 176.600 -0.029 0.000 1.048 85 K CA 1.140 57.390 56.287 -0.062 0.000 0.940 85 K CB 0.154 32.621 32.500 -0.055 0.000 0.729 85 K HN 0.091 nan 8.250 nan 0.000 0.451 86 R N -0.915 119.567 120.500 -0.030 0.000 2.310 86 R HA 0.097 4.437 4.340 -0.001 0.000 0.202 86 R C 0.839 177.153 176.300 0.023 0.000 0.933 86 R CA 0.734 56.846 56.100 0.021 0.000 1.054 86 R CB 0.359 30.700 30.300 0.069 0.000 0.985 86 R HN 0.453 nan 8.270 nan 0.000 0.489 87 G N 0.100 108.903 108.800 0.004 0.000 2.143 87 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.249 87 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.249 87 G C -0.088 174.833 174.900 0.036 0.000 0.981 87 G CA -0.101 45.009 45.100 0.018 0.000 0.665 87 G HN 0.219 nan 8.290 nan 0.000 0.528 88 L N 0.713 121.955 121.223 0.032 0.000 2.371 88 L HA 0.649 4.989 4.340 -0.001 0.000 0.272 88 L C 1.213 178.130 176.870 0.078 0.000 1.124 88 L CA -0.212 54.668 54.840 0.067 0.000 0.816 88 L CB 1.180 43.279 42.059 0.067 0.000 1.129 88 L HN 0.331 nan 8.230 nan 0.000 0.448 89 A N 3.429 126.333 122.820 0.140 0.000 2.366 89 A HA 0.615 4.935 4.320 -0.001 0.000 0.249 89 A C -0.409 177.293 177.584 0.196 0.000 1.084 89 A CA -0.315 51.834 52.037 0.187 0.000 0.794 89 A CB 0.691 19.821 19.000 0.217 0.000 1.034 89 A HN 0.441 nan 8.150 nan 0.000 0.491 90 V N 1.332 121.378 119.914 0.220 0.000 2.638 90 V HA 0.400 4.519 4.120 -0.001 0.000 0.306 90 V C -0.630 175.616 176.094 0.253 0.000 1.052 90 V CA -0.544 61.872 62.300 0.194 0.000 0.885 90 V CB 1.701 33.585 31.823 0.102 0.000 0.999 90 V HN 0.638 nan 8.190 nan 0.000 0.424 91 V N 6.178 126.233 119.914 0.234 0.000 2.347 91 V HA 0.537 4.656 4.120 -0.001 0.000 0.280 91 V C -0.031 176.246 176.094 0.305 0.000 1.021 91 V CA -0.394 62.066 62.300 0.268 0.000 0.847 91 V CB 1.342 33.301 31.823 0.227 0.000 0.990 91 V HN 0.801 nan 8.190 nan 0.000 0.444 92 I N 3.190 123.973 120.570 0.355 0.000 2.607 92 I HA 0.843 5.013 4.170 -0.001 0.000 0.305 92 I C -0.290 176.126 176.117 0.499 0.000 0.995 92 I CA -0.434 61.086 61.300 0.367 0.000 1.148 92 I CB 2.104 40.286 38.000 0.304 0.000 1.323 92 I HN 0.671 nan 8.210 nan 0.000 0.461 93 N N 4.596 123.591 118.700 0.491 0.000 3.157 93 N HA 0.570 5.310 4.740 -0.001 0.000 0.291 93 N C -1.437 174.412 175.510 0.564 0.000 1.515 93 N CA -0.914 52.484 53.050 0.580 0.000 0.807 93 N CB 1.337 40.148 38.487 0.539 0.000 1.672 93 N HN 0.709 nan 8.380 nan 0.000 0.592 94 I N -0.238 120.676 120.570 0.573 0.000 2.378 94 I HA 0.341 4.510 4.170 -0.001 0.000 0.291 94 I C -0.883 175.515 176.117 0.470 0.000 0.992 94 I CA -0.540 61.087 61.300 0.545 0.000 1.154 94 I CB 1.126 39.443 38.000 0.529 0.000 1.315 94 I HN 0.643 nan 8.210 nan 0.000 0.448 95 H N 4.733 123.956 119.070 0.254 0.000 2.894 95 H HA 0.353 4.909 4.556 -0.001 0.000 0.367 95 H C -0.469 174.914 175.328 0.091 0.000 1.144 95 H CA -0.269 55.840 56.048 0.102 0.000 1.180 95 H CB 0.954 30.761 29.762 0.074 0.000 1.758 95 H HN 0.567 nan 8.280 nan 0.000 0.541 96 H N 2.504 121.631 119.070 0.095 0.000 2.713 96 H HA -0.263 4.293 4.556 -0.001 0.000 0.311 96 H C -0.846 174.568 175.328 0.143 0.000 1.175 96 H CA 0.759 56.895 56.048 0.147 0.000 1.143 96 H CB -1.555 28.345 29.762 0.230 0.000 1.434 96 H HN 0.403 nan 8.280 nan 0.000 0.418 97 Y N 2.593 122.931 120.300 0.064 0.000 2.636 97 Y HA 0.113 4.662 4.550 -0.001 0.000 0.341 97 Y C 1.233 177.066 175.900 -0.113 0.000 1.169 97 Y CA -0.817 57.272 58.100 -0.017 0.000 1.498 97 Y CB 0.164 38.623 38.460 -0.000 0.000 1.362 97 Y HN 0.168 nan 8.280 nan 0.000 0.494 98 E N 2.592 122.908 120.200 0.193 0.000 2.072 98 E HA -0.190 4.159 4.350 -0.001 0.000 0.191 98 E C 1.316 177.847 176.600 -0.115 0.000 0.985 98 E CA 1.290 57.709 56.400 0.032 0.000 0.801 98 E CB 0.241 29.977 29.700 0.059 0.000 0.750 98 E HN 0.685 nan 8.360 nan 0.000 0.452 99 E N 0.902 121.008 120.200 -0.157 0.000 2.150 99 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 99 E C 1.957 178.170 176.600 -0.644 0.000 0.985 99 E CA 0.215 56.366 56.400 -0.414 0.000 0.814 99 E CB -0.217 29.093 29.700 -0.650 0.000 0.752 99 E HN 0.070 nan 8.360 nan 0.000 0.466 100 L N 0.042 120.734 121.223 -0.885 0.000 2.046 100 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 100 L C 1.803 178.354 176.870 -0.531 0.000 1.077 100 L CA 1.613 55.931 54.840 -0.869 0.000 0.747 100 L CB -0.236 41.018 42.059 -1.341 0.000 0.896 100 L HN 0.139 nan 8.230 nan 0.000 0.432 101 M N -0.609 118.688 119.600 -0.505 0.000 2.159 101 M HA -0.131 4.349 4.480 -0.001 0.000 0.263 101 M C 1.820 177.912 176.300 -0.348 0.000 1.063 101 M CA 1.329 56.317 55.300 -0.519 0.000 1.110 101 M CB -1.546 30.600 32.600 -0.757 0.000 1.374 101 M HN 0.341 nan 8.290 nan 0.000 0.411 102 N N 0.006 118.554 118.700 -0.254 0.000 2.395 102 N HA -0.049 4.691 4.740 -0.001 0.000 0.175 102 N C 0.116 175.566 175.510 -0.100 0.000 1.029 102 N CA 0.773 53.737 53.050 -0.143 0.000 0.897 102 N CB 0.163 38.596 38.487 -0.090 0.000 0.991 102 N HN 0.261 nan 8.380 nan 0.000 0.441 103 D N -0.691 119.644 120.400 -0.110 0.000 2.945 103 D HA 0.201 4.840 4.640 -0.001 0.000 0.340 103 D C -2.066 174.226 176.300 -0.013 0.000 1.240 103 D CA -1.695 52.298 54.000 -0.012 0.000 0.749 103 D CB 0.806 41.667 40.800 0.102 0.000 1.217 103 D HN -0.057 nan 8.370 nan 0.000 0.514 104 P HA -0.099 nan 4.420 nan 0.000 0.218 104 P C 1.067 178.346 177.300 -0.035 0.000 1.149 104 P CA 0.939 63.978 63.100 -0.102 0.000 0.817 104 P CB 0.683 32.314 31.700 -0.116 0.000 0.785 105 E N 0.295 120.486 120.200 -0.014 0.000 2.051 105 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 105 E C 2.096 178.698 176.600 0.003 0.000 0.991 105 E CA 1.275 57.676 56.400 0.001 0.000 0.799 105 E CB -0.667 29.036 29.700 0.004 0.000 0.748 105 E HN 0.422 nan 8.360 nan 0.000 0.449 106 E N -0.579 119.619 120.200 -0.002 0.000 2.112 106 E HA -0.083 4.267 4.350 -0.001 0.000 0.190 106 E C 1.660 178.178 176.600 -0.138 0.000 0.979 106 E CA 0.630 56.992 56.400 -0.062 0.000 0.814 106 E CB 0.034 29.676 29.700 -0.096 0.000 0.762 106 E HN 0.408 nan 8.360 nan 0.000 0.460 107 H N 0.111 119.142 119.070 -0.064 0.000 2.539 107 H HA 0.060 4.616 4.556 -0.001 0.000 0.269 107 H C 1.867 177.149 175.328 -0.077 0.000 0.980 107 H CA 0.407 56.393 56.048 -0.104 0.000 1.152 107 H CB 0.488 30.086 29.762 -0.273 0.000 1.407 107 H HN 0.073 nan 8.280 nan 0.000 0.564 108 K N 1.410 121.835 120.400 0.042 0.000 2.020 108 K HA -0.161 4.158 4.320 -0.001 0.000 0.212 108 K C 1.687 178.367 176.600 0.134 0.000 1.050 108 K CA 1.535 57.883 56.287 0.102 0.000 0.929 108 K CB 0.284 32.828 32.500 0.074 0.000 0.714 108 K HN 0.187 nan 8.250 nan 0.000 0.443 109 E N 0.380 120.613 120.200 0.055 0.000 2.072 109 E HA -0.213 4.136 4.350 -0.001 0.000 0.191 109 E C 2.199 178.699 176.600 -0.166 0.000 0.985 109 E CA 0.940 57.359 56.400 0.032 0.000 0.801 109 E CB -0.229 29.533 29.700 0.102 0.000 0.750 109 E HN 0.370 nan 8.360 nan 0.000 0.452 110 R N 0.304 120.545 120.500 -0.432 0.000 2.083 110 R HA -0.185 4.154 4.340 -0.001 0.000 0.237 110 R C 2.328 178.529 176.300 -0.165 0.000 1.137 110 R CA 1.466 57.056 56.100 -0.850 0.000 0.951 110 R CB -0.476 29.447 30.300 -0.627 0.000 0.851 110 R HN 0.132 nan 8.270 nan 0.000 0.434 111 F N 1.187 121.152 119.950 0.025 0.000 2.091 111 F HA -0.216 4.310 4.527 -0.001 0.000 0.299 111 F C 1.717 177.599 175.800 0.136 0.000 1.103 111 F CA 1.711 59.819 58.000 0.180 0.000 1.228 111 F CB -0.305 38.806 39.000 0.185 0.000 0.984 111 F HN 0.020 nan 8.300 nan 0.000 0.477 112 L N -0.274 120.977 121.223 0.047 0.000 2.141 112 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 112 L C 2.766 179.618 176.870 -0.030 0.000 1.094 112 L CA 0.985 55.817 54.840 -0.014 0.000 0.763 112 L CB -1.172 40.943 42.059 0.094 0.000 0.908 112 L HN 0.253 nan 8.230 nan 0.000 0.437 113 A N 0.187 122.990 122.820 -0.029 0.000 1.969 113 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 113 A C 2.254 179.800 177.584 -0.063 0.000 1.169 113 A CA 1.198 53.247 52.037 0.019 0.000 0.635 113 A CB -0.533 18.561 19.000 0.156 0.000 0.810 113 A HN 0.347 nan 8.150 nan 0.000 0.445 114 L N -2.790 118.322 121.223 -0.187 0.000 2.017 114 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 114 L C 2.581 179.141 176.870 -0.517 0.000 1.073 114 L CA 1.396 56.008 54.840 -0.380 0.000 0.745 114 L CB -0.552 41.225 42.059 -0.470 0.000 0.894 114 L HN 0.601 nan 8.230 nan 0.000 0.432 115 W N 0.630 121.663 121.300 -0.445 0.000 2.402 115 W HA -0.176 4.483 4.660 -0.001 0.000 0.286 115 W C 2.746 179.090 176.519 -0.292 0.000 1.221 115 W CA 0.878 57.967 57.345 -0.427 0.000 1.257 115 W CB 0.099 29.282 29.460 -0.462 0.000 1.120 115 W HN 0.067 nan 8.180 nan 0.000 0.551 116 K N 0.439 120.853 120.400 0.024 0.000 2.057 116 K HA -0.239 4.080 4.320 -0.001 0.000 0.207 116 K C 1.892 178.473 176.600 -0.031 0.000 1.049 116 K CA 1.722 58.018 56.287 0.014 0.000 0.931 116 K CB -0.198 32.316 32.500 0.023 0.000 0.714 116 K HN 0.196 nan 8.250 nan 0.000 0.440 117 Q N 0.134 119.894 119.800 -0.065 0.000 2.119 117 Q HA -0.096 4.243 4.340 -0.001 0.000 0.201 117 Q C 2.134 178.070 176.000 -0.106 0.000 0.972 117 Q CA 1.438 57.216 55.803 -0.043 0.000 0.847 117 Q CB -0.020 28.750 28.738 0.052 0.000 0.903 117 Q HN 0.352 nan 8.270 nan 0.000 0.433 118 I N 0.623 121.052 120.570 -0.235 0.000 2.163 118 I HA -0.248 3.921 4.170 -0.001 0.000 0.240 118 I C 2.461 178.408 176.117 -0.284 0.000 1.081 118 I CA 0.965 62.063 61.300 -0.336 0.000 1.353 118 I CB -0.452 37.073 38.000 -0.792 0.000 1.054 118 I HN 0.141 nan 8.210 nan 0.000 0.407 119 A N 0.405 123.110 122.820 -0.191 0.000 1.908 119 A HA -0.328 3.991 4.320 -0.001 0.000 0.218 119 A C 1.994 179.564 177.584 -0.023 0.000 1.181 119 A CA 2.516 54.481 52.037 -0.120 0.000 0.627 119 A CB -0.823 18.197 19.000 0.033 0.000 0.818 119 A HN 0.476 nan 8.150 nan 0.000 0.445 120 D N -1.058 119.292 120.400 -0.082 0.000 2.144 120 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 120 D C 2.131 178.318 176.300 -0.188 0.000 0.984 120 D CA 1.371 55.318 54.000 -0.088 0.000 0.834 120 D CB -0.143 40.605 40.800 -0.087 0.000 0.955 120 D HN 0.451 nan 8.370 nan 0.000 0.465 121 R N -1.463 118.781 120.500 -0.426 0.000 2.115 121 R HA -0.095 4.244 4.340 -0.001 0.000 0.226 121 R C 0.937 176.861 176.300 -0.627 0.000 1.100 121 R CA 1.013 56.680 56.100 -0.722 0.000 0.980 121 R CB -0.046 29.418 30.300 -1.394 0.000 0.875 121 R HN 0.275 nan 8.270 nan 0.000 0.445 122 Y N 0.404 120.609 120.300 -0.159 0.000 2.507 122 Y HA 0.154 4.704 4.550 -0.001 0.000 0.254 122 Y C 1.345 177.386 175.900 0.235 0.000 1.171 122 Y CA -0.361 57.648 58.100 -0.151 0.000 1.238 122 Y CB 0.262 38.559 38.460 -0.273 0.000 1.148 122 Y HN 0.062 nan 8.280 nan 0.000 0.525 123 K N -0.508 120.103 120.400 0.351 0.000 2.152 123 K HA -0.172 4.147 4.320 -0.001 0.000 0.206 123 K C 0.200 177.064 176.600 0.440 0.000 1.048 123 K CA 2.096 58.638 56.287 0.425 0.000 0.933 123 K CB -0.050 32.593 32.500 0.238 0.000 0.721 123 K HN 0.085 nan 8.250 nan 0.000 0.447 124 D N -0.491 120.138 120.400 0.382 0.000 2.363 124 D HA 0.079 4.719 4.640 -0.001 0.000 0.214 124 D C -0.432 176.072 176.300 0.340 0.000 1.093 124 D CA -0.079 54.090 54.000 0.283 0.000 0.837 124 D CB 0.023 40.921 40.800 0.164 0.000 0.948 124 D HN 0.081 nan 8.370 nan 0.000 0.507 125 Y N 1.126 121.599 120.300 0.288 0.000 2.357 125 Y HA 0.175 4.724 4.550 -0.001 0.000 0.340 125 Y C -1.586 174.468 175.900 0.256 0.000 1.260 125 Y CA -1.924 56.317 58.100 0.235 0.000 1.425 125 Y CB -0.258 38.327 38.460 0.209 0.000 1.326 125 Y HN -0.127 nan 8.280 nan 0.000 0.580 126 P HA -0.036 nan 4.420 nan 0.000 0.269 126 P C -0.049 177.316 177.300 0.109 0.000 1.211 126 P CA 0.314 63.468 63.100 0.090 0.000 0.781 126 P CB 0.483 32.200 31.700 0.027 0.000 0.877 127 E N -0.203 119.963 120.200 -0.056 0.000 2.516 127 E HA -0.082 4.267 4.350 -0.001 0.000 0.199 127 E C 0.869 177.326 176.600 -0.237 0.000 1.069 127 E CA 0.988 57.274 56.400 -0.191 0.000 0.876 127 E CB -0.636 28.938 29.700 -0.209 0.000 0.843 127 E HN 0.565 nan 8.360 nan 0.000 0.530 128 T N -0.800 113.693 114.554 -0.102 0.000 3.144 128 T HA 0.141 4.490 4.350 -0.001 0.000 0.249 128 T C 0.371 175.080 174.700 0.016 0.000 1.089 128 T CA -0.326 61.755 62.100 -0.032 0.000 0.989 128 T CB -0.047 68.865 68.868 0.072 0.000 0.992 128 T HN -0.053 nan 8.240 nan 0.000 0.540 129 L N 1.665 122.832 121.223 -0.095 0.000 2.275 129 L HA 0.676 5.015 4.340 -0.001 0.000 0.288 129 L C -1.460 175.196 176.870 -0.357 0.000 1.046 129 L CA -1.227 53.569 54.840 -0.073 0.000 0.805 129 L CB 0.385 42.388 42.059 -0.093 0.000 1.193 129 L HN 0.072 nan 8.230 nan 0.000 0.426 130 F N 4.757 124.630 119.950 -0.129 0.000 2.480 130 F HA 0.522 5.048 4.527 -0.001 0.000 0.329 130 F C -0.558 175.305 175.800 0.106 0.000 1.091 130 F CA -0.455 57.466 58.000 -0.132 0.000 0.972 130 F CB 1.379 40.321 39.000 -0.097 0.000 1.150 130 F HN 0.189 nan 8.300 nan 0.000 0.467 131 F N 1.461 121.556 119.950 0.242 0.000 2.334 131 F HA 0.275 4.801 4.527 -0.001 0.000 0.367 131 F C 0.321 176.270 175.800 0.248 0.000 1.115 131 F CA -1.519 56.648 58.000 0.278 0.000 1.116 131 F CB 0.866 39.920 39.000 0.089 0.000 1.230 131 F HN 0.437 nan 8.300 nan 0.000 0.484 132 E N 4.103 124.665 120.200 0.604 0.000 2.115 132 E HA 0.284 4.634 4.350 -0.001 0.000 0.282 132 E C 0.895 177.862 176.600 0.612 0.000 0.987 132 E CA -0.228 56.471 56.400 0.498 0.000 0.797 132 E CB 0.730 30.725 29.700 0.492 0.000 1.086 132 E HN 0.666 nan 8.360 nan 0.000 0.397 133 I N 3.757 124.571 120.570 0.408 0.000 2.118 133 I HA -0.193 3.977 4.170 -0.001 0.000 0.241 133 I C 0.675 177.337 176.117 0.908 0.000 1.070 133 I CA 1.122 62.703 61.300 0.469 0.000 1.327 133 I CB -0.101 38.109 38.000 0.350 0.000 1.034 133 I HN 0.445 nan 8.210 nan 0.000 0.405 134 L N -0.016 121.576 121.223 0.614 0.000 2.641 134 L HA 0.343 4.682 4.340 -0.001 0.000 0.261 134 L C -0.749 176.165 176.870 0.072 0.000 0.926 134 L CA -0.479 54.584 54.840 0.372 0.000 0.917 134 L CB 1.300 43.465 42.059 0.177 0.000 1.361 134 L HN -0.022 nan 8.230 nan 0.000 0.417 135 N N 3.526 122.268 118.700 0.070 0.000 2.468 135 N HA 0.166 4.905 4.740 -0.001 0.000 0.265 135 N C -0.597 174.765 175.510 -0.246 0.000 1.199 135 N CA 0.638 53.655 53.050 -0.056 0.000 0.928 135 N CB 0.347 38.717 38.487 -0.195 0.000 1.059 135 N HN 0.650 nan 8.380 nan 0.000 0.467 136 E N 0.429 120.463 120.200 -0.277 0.000 2.202 136 E HA -0.207 4.143 4.350 -0.001 0.000 0.169 136 E C -2.171 174.190 176.600 -0.398 0.000 1.536 136 E CA -0.110 56.118 56.400 -0.287 0.000 0.664 136 E CB -1.199 28.463 29.700 -0.064 0.000 1.064 136 E HN 0.590 nan 8.360 nan 0.000 0.327 137 P HA -0.032 nan 4.420 nan 0.000 0.264 137 P C -0.511 176.416 177.300 -0.621 0.000 1.193 137 P CA 0.808 63.440 63.100 -0.780 0.000 0.763 137 P CB 0.488 31.458 31.700 -1.216 0.000 0.810 138 H N 0.760 119.404 119.070 -0.711 0.000 2.918 138 H HA 0.672 5.227 4.556 -0.001 0.000 0.303 138 H C 0.575 175.577 175.328 -0.543 0.000 1.380 138 H CA -0.434 55.130 56.048 -0.806 0.000 1.134 138 H CB 0.297 29.004 29.762 -1.759 0.000 1.842 138 H HN 0.679 nan 8.280 nan 0.000 0.533 139 G N 0.470 109.129 108.800 -0.236 0.000 2.536 139 G HA2 -0.416 3.543 3.960 -0.001 0.000 0.280 139 G HA3 -0.416 3.543 3.960 -0.001 0.000 0.280 139 G C 0.543 175.365 174.900 -0.130 0.000 1.152 139 G CA 0.560 45.591 45.100 -0.115 0.000 0.970 139 G HN 0.773 nan 8.290 nan 0.000 0.549 140 N N 0.270 118.884 118.700 -0.143 0.000 2.459 140 N HA 0.024 4.763 4.740 -0.001 0.000 0.181 140 N C 1.223 176.655 175.510 -0.130 0.000 1.046 140 N CA 0.788 53.773 53.050 -0.109 0.000 0.904 140 N CB -0.183 38.250 38.487 -0.089 0.000 0.964 140 N HN 0.450 nan 8.380 nan 0.000 0.444 141 L N 2.597 123.694 121.223 -0.210 0.000 2.395 141 L HA 0.110 4.449 4.340 -0.001 0.000 0.268 141 L C 0.570 177.356 176.870 -0.140 0.000 1.223 141 L CA -0.182 54.545 54.840 -0.189 0.000 1.093 141 L CB -0.874 41.004 42.059 -0.301 0.000 1.349 141 L HN 0.054 nan 8.230 nan 0.000 0.427 142 T N 1.686 116.204 114.554 -0.059 0.000 2.766 142 T HA 0.293 4.643 4.350 -0.001 0.000 0.295 142 T C -1.563 173.165 174.700 0.047 0.000 1.024 142 T CA -1.269 60.819 62.100 -0.020 0.000 1.018 142 T CB 0.451 69.318 68.868 -0.001 0.000 1.002 142 T HN 0.303 nan 8.240 nan 0.000 0.532 143 P HA -0.151 nan 4.420 nan 0.000 0.216 143 P C 1.536 178.917 177.300 0.133 0.000 1.157 143 P CA 1.440 64.617 63.100 0.128 0.000 0.880 143 P CB 0.034 31.787 31.700 0.088 0.000 0.791 144 E N 0.185 120.432 120.200 0.078 0.000 2.051 144 E HA -0.224 4.125 4.350 -0.001 0.000 0.192 144 E C 1.793 178.423 176.600 0.050 0.000 0.991 144 E CA 1.391 57.824 56.400 0.055 0.000 0.799 144 E CB -0.247 29.475 29.700 0.038 0.000 0.748 144 E HN 0.119 nan 8.360 nan 0.000 0.449 145 K N 0.115 120.549 120.400 0.057 0.000 2.147 145 K HA -0.157 4.163 4.320 -0.001 0.000 0.205 145 K C 1.991 178.651 176.600 0.099 0.000 1.049 145 K CA 1.306 57.624 56.287 0.051 0.000 0.936 145 K CB -0.394 32.122 32.500 0.026 0.000 0.722 145 K HN 0.461 nan 8.250 nan 0.000 0.446 146 W N 2.310 123.567 121.300 -0.071 0.000 2.381 146 W HA -0.197 4.463 4.660 -0.001 0.000 0.301 146 W C 1.150 177.649 176.519 -0.032 0.000 1.205 146 W CA 0.956 58.255 57.345 -0.075 0.000 1.285 146 W CB -0.118 29.287 29.460 -0.092 0.000 1.133 146 W HN 0.108 nan 8.180 nan 0.000 0.521 147 N N 1.009 119.611 118.700 -0.164 0.000 2.149 147 N HA -0.214 4.525 4.740 -0.001 0.000 0.188 147 N C 1.491 176.874 175.510 -0.212 0.000 1.019 147 N CA 2.192 55.088 53.050 -0.256 0.000 0.857 147 N CB -0.704 37.731 38.487 -0.086 0.000 0.997 147 N HN 0.452 nan 8.380 nan 0.000 0.426 148 E N 0.056 120.193 120.200 -0.104 0.000 2.047 148 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 148 E C 1.868 178.428 176.600 -0.067 0.000 0.987 148 E CA 0.501 56.867 56.400 -0.056 0.000 0.799 148 E CB -0.138 29.556 29.700 -0.009 0.000 0.752 148 E HN 0.117 nan 8.360 nan 0.000 0.449 149 L N 2.057 123.237 121.223 -0.072 0.000 2.017 149 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 149 L C 2.215 179.014 176.870 -0.118 0.000 1.073 149 L CA 1.394 56.223 54.840 -0.017 0.000 0.745 149 L CB -0.565 41.542 42.059 0.080 0.000 0.894 149 L HN 0.220 nan 8.230 nan 0.000 0.432 150 L N -1.583 119.336 121.223 -0.506 0.000 2.141 150 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 150 L C 2.174 178.869 176.870 -0.292 0.000 1.094 150 L CA 2.283 56.745 54.840 -0.629 0.000 0.763 150 L CB -1.350 39.909 42.059 -1.333 0.000 0.908 150 L HN 0.534 nan 8.230 nan 0.000 0.437 151 E N 0.639 120.716 120.200 -0.204 0.000 2.072 151 E HA -0.240 4.109 4.350 -0.001 0.000 0.191 151 E C 2.004 178.656 176.600 0.086 0.000 0.985 151 E CA 1.558 57.943 56.400 -0.025 0.000 0.801 151 E CB 0.016 29.740 29.700 0.040 0.000 0.750 151 E HN 0.664 nan 8.360 nan 0.000 0.452 152 E N 0.202 120.430 120.200 0.047 0.000 2.110 152 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 152 E C 2.041 178.682 176.600 0.068 0.000 0.988 152 E CA 0.878 57.322 56.400 0.073 0.000 0.804 152 E CB -0.132 29.614 29.700 0.076 0.000 0.745 152 E HN 0.351 nan 8.360 nan 0.000 0.458 153 A N 1.269 124.117 122.820 0.047 0.000 1.902 153 A HA -0.175 4.145 4.320 -0.001 0.000 0.217 153 A C 2.203 179.743 177.584 -0.073 0.000 1.181 153 A CA 1.094 53.116 52.037 -0.025 0.000 0.623 153 A CB -0.687 18.297 19.000 -0.027 0.000 0.818 153 A HN 0.134 nan 8.150 nan 0.000 0.443 154 L N -0.715 120.492 121.223 -0.026 0.000 2.012 154 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 154 L C 2.646 179.634 176.870 0.196 0.000 1.073 154 L CA 1.927 56.798 54.840 0.052 0.000 0.748 154 L CB -0.433 41.641 42.059 0.025 0.000 0.891 154 L HN 0.373 nan 8.230 nan 0.000 0.431 155 K N -0.595 119.946 120.400 0.236 0.000 2.057 155 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 155 K C 2.023 178.656 176.600 0.056 0.000 1.049 155 K CA 1.261 57.622 56.287 0.123 0.000 0.931 155 K CB -0.263 32.263 32.500 0.042 0.000 0.714 155 K HN 0.096 nan 8.250 nan 0.000 0.440 156 V N 1.791 121.732 119.914 0.045 0.000 2.261 156 V HA -0.254 3.866 4.120 -0.001 0.000 0.246 156 V C 2.191 178.306 176.094 0.035 0.000 1.047 156 V CA 1.707 64.027 62.300 0.032 0.000 1.015 156 V CB -0.368 31.475 31.823 0.032 0.000 0.642 156 V HN 0.263 nan 8.190 nan 0.000 0.446 157 I N -0.669 119.910 120.570 0.015 0.000 2.179 157 I HA -0.192 3.978 4.170 -0.001 0.000 0.242 157 I C 2.682 178.854 176.117 0.091 0.000 1.088 157 I CA 1.266 62.588 61.300 0.035 0.000 1.357 157 I CB -0.438 37.535 38.000 -0.045 0.000 1.051 157 I HN 0.176 nan 8.210 nan 0.000 0.409 158 R N 0.832 121.390 120.500 0.096 0.000 2.189 158 R HA -0.068 4.271 4.340 -0.001 0.000 0.223 158 R C 2.421 178.764 176.300 0.072 0.000 1.092 158 R CA 1.437 57.603 56.100 0.111 0.000 0.989 158 R CB -1.038 29.365 30.300 0.171 0.000 0.876 158 R HN 0.510 nan 8.270 nan 0.000 0.457 159 S N -0.428 115.302 115.700 0.049 0.000 2.474 159 S HA -0.005 4.465 4.470 -0.001 0.000 0.235 159 S C 1.861 176.484 174.600 0.038 0.000 0.997 159 S CA 0.729 58.944 58.200 0.026 0.000 0.949 159 S CB -0.134 63.072 63.200 0.011 0.000 0.766 159 S HN 0.263 nan 8.310 nan 0.000 0.517 160 I N 0.099 120.706 120.570 0.062 0.000 3.565 160 I HA 0.283 4.453 4.170 -0.001 0.000 0.287 160 I C -0.021 176.159 176.117 0.105 0.000 1.193 160 I CA 0.176 61.520 61.300 0.073 0.000 1.402 160 I CB 0.444 38.488 38.000 0.074 0.000 1.284 160 I HN 0.190 nan 8.210 nan 0.000 0.454 161 D N 1.152 121.636 120.400 0.140 0.000 2.686 161 D HA 0.234 4.874 4.640 -0.001 0.000 0.249 161 D C -0.261 176.118 176.300 0.133 0.000 1.260 161 D CA -0.223 53.890 54.000 0.187 0.000 0.910 161 D CB 1.483 42.508 40.800 0.374 0.000 1.323 161 D HN 0.029 nan 8.370 nan 0.000 0.561 162 K N 2.764 123.204 120.400 0.066 0.000 2.387 162 K HA 0.127 4.446 4.320 -0.001 0.000 0.203 162 K C 1.310 177.886 176.600 -0.041 0.000 1.030 162 K CA -0.195 56.109 56.287 0.027 0.000 1.099 162 K CB 1.420 33.935 32.500 0.026 0.000 0.863 162 K HN 0.168 nan 8.250 nan 0.000 0.529 163 K N 0.731 121.070 120.400 -0.102 0.000 2.099 163 K HA 0.028 4.347 4.320 -0.001 0.000 0.203 163 K C 0.019 176.386 176.600 -0.389 0.000 1.047 163 K CA 0.669 56.791 56.287 -0.275 0.000 0.963 163 K CB 0.191 32.444 32.500 -0.413 0.000 0.759 163 K HN 0.136 nan 8.250 nan 0.000 0.451 164 H N 0.609 119.545 119.070 -0.223 0.000 2.582 164 H HA 0.130 4.685 4.556 -0.001 0.000 0.345 164 H C -0.624 174.484 175.328 -0.367 0.000 1.104 164 H CA -0.183 55.597 56.048 -0.447 0.000 1.390 164 H CB 1.514 30.750 29.762 -0.876 0.000 1.461 164 H HN -0.002 nan 8.280 nan 0.000 0.551 165 T N 4.088 118.458 114.554 -0.307 0.000 2.870 165 T HA 0.199 4.548 4.350 -0.001 0.000 0.300 165 T C 0.642 175.315 174.700 -0.044 0.000 0.989 165 T CA -0.132 61.874 62.100 -0.156 0.000 1.139 165 T CB 0.108 68.909 68.868 -0.112 0.000 0.920 165 T HN 0.328 nan 8.240 nan 0.000 0.537 166 I N 3.356 123.940 120.570 0.023 0.000 2.437 166 I HA 0.429 4.599 4.170 -0.001 0.000 0.298 166 I C -0.009 176.175 176.117 0.112 0.000 0.984 166 I CA -0.775 60.570 61.300 0.075 0.000 1.214 166 I CB 1.343 39.352 38.000 0.014 0.000 1.365 166 I HN 0.442 nan 8.210 nan 0.000 0.469 167 I N 6.788 127.464 120.570 0.177 0.000 2.362 167 I HA 0.403 4.572 4.170 -0.001 0.000 0.289 167 I C -0.519 175.727 176.117 0.216 0.000 0.994 167 I CA -0.394 61.026 61.300 0.200 0.000 1.158 167 I CB 1.369 39.529 38.000 0.268 0.000 1.315 167 I HN 0.343 nan 8.210 nan 0.000 0.451 168 I N 5.626 126.309 120.570 0.188 0.000 2.382 168 I HA 0.435 4.604 4.170 -0.001 0.000 0.286 168 I C 0.717 176.982 176.117 0.246 0.000 1.002 168 I CA -0.371 61.074 61.300 0.240 0.000 1.135 168 I CB 1.662 39.745 38.000 0.139 0.000 1.288 168 I HN 0.596 nan 8.210 nan 0.000 0.448 169 G N 3.553 112.537 108.800 0.307 0.000 2.557 169 G HA2 0.593 4.553 3.960 -0.001 0.000 0.292 169 G HA3 0.593 4.553 3.960 -0.001 0.000 0.292 169 G C -0.175 174.811 174.900 0.142 0.000 1.237 169 G CA -0.284 44.868 45.100 0.087 0.000 0.978 169 G HN 0.559 nan 8.290 nan 0.000 0.498 170 T N -2.697 111.805 114.554 -0.085 0.000 2.945 170 T HA 0.721 5.071 4.350 -0.001 0.000 0.286 170 T C 0.486 175.020 174.700 -0.276 0.000 1.025 170 T CA 0.029 62.090 62.100 -0.065 0.000 1.039 170 T CB 1.658 70.469 68.868 -0.095 0.000 1.068 170 T HN 0.954 nan 8.240 nan 0.000 0.497 171 A N 0.671 123.373 122.820 -0.196 0.000 2.260 171 A HA 0.531 4.850 4.320 -0.001 0.000 0.278 171 A C 0.474 177.967 177.584 -0.151 0.000 1.269 171 A CA -0.514 51.357 52.037 -0.277 0.000 0.824 171 A CB -0.752 18.189 19.000 -0.098 0.000 1.238 171 A HN 1.072 nan 8.150 nan 0.000 0.507 172 E N -2.338 117.783 120.200 -0.132 0.000 2.297 172 E HA -0.273 4.076 4.350 -0.001 0.000 0.228 172 E C -0.991 175.691 176.600 0.137 0.000 1.213 172 E CA 0.894 57.294 56.400 -0.000 0.000 0.712 172 E CB -1.714 28.016 29.700 0.050 0.000 1.202 172 E HN 0.725 nan 8.360 nan 0.000 0.376 173 W N -2.172 119.061 121.300 -0.111 0.000 2.279 173 W HA -0.264 4.395 4.660 -0.001 0.000 0.275 173 W C 1.381 177.803 176.519 -0.160 0.000 1.083 173 W CA 1.184 58.441 57.345 -0.145 0.000 0.504 173 W CB -1.913 27.431 29.460 -0.193 0.000 2.112 173 W HN 0.892 nan 8.180 nan 0.000 1.261 174 G N -0.831 107.931 108.800 -0.063 0.000 2.147 174 G HA2 0.066 4.026 3.960 -0.001 0.000 0.244 174 G HA3 0.066 4.026 3.960 -0.001 0.000 0.244 174 G C 0.670 175.516 174.900 -0.090 0.000 1.005 174 G CA 0.211 45.196 45.100 -0.193 0.000 0.713 174 G HN 1.119 nan 8.290 nan 0.000 0.515 175 G N -0.899 107.909 108.800 0.014 0.000 2.695 175 G HA2 0.644 4.603 3.960 -0.001 0.000 0.213 175 G HA3 0.644 4.603 3.960 -0.001 0.000 0.213 175 G C 1.208 176.129 174.900 0.034 0.000 1.406 175 G CA -0.209 44.932 45.100 0.068 0.000 1.049 175 G HN 0.356 nan 8.290 nan 0.000 0.573 176 I N 0.701 121.309 120.570 0.063 0.000 2.716 176 I HA -0.077 4.092 4.170 -0.001 0.000 0.259 176 I C 3.026 179.129 176.117 -0.024 0.000 1.172 176 I CA 1.246 62.571 61.300 0.042 0.000 1.478 176 I CB -0.014 38.033 38.000 0.079 0.000 1.104 176 I HN 0.499 nan 8.210 nan 0.000 0.439 177 S N 1.894 117.574 115.700 -0.032 0.000 2.387 177 S HA -0.195 4.275 4.470 -0.001 0.000 0.230 177 S C 1.887 176.484 174.600 -0.005 0.000 1.035 177 S CA 1.267 59.442 58.200 -0.041 0.000 1.014 177 S CB -0.402 62.781 63.200 -0.029 0.000 0.836 177 S HN 0.418 nan 8.310 nan 0.000 0.466 178 A N 0.133 122.955 122.820 0.002 0.000 2.423 178 A HA 0.582 4.902 4.320 -0.001 0.000 0.246 178 A C 1.637 179.223 177.584 0.004 0.000 1.278 178 A CA -0.071 51.978 52.037 0.019 0.000 0.903 178 A CB -0.357 18.652 19.000 0.016 0.000 0.997 178 A HN 0.445 nan 8.150 nan 0.000 0.510 179 L N -0.019 121.182 121.223 -0.036 0.000 2.046 179 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 179 L C 2.001 178.764 176.870 -0.179 0.000 1.077 179 L CA 2.525 57.226 54.840 -0.231 0.000 0.747 179 L CB -0.351 41.534 42.059 -0.290 0.000 0.896 179 L HN 0.417 nan 8.230 nan 0.000 0.432 180 E N -0.236 120.027 120.200 0.105 0.000 2.204 180 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 180 E C 2.019 178.760 176.600 0.235 0.000 0.990 180 E CA 1.220 57.777 56.400 0.263 0.000 0.821 180 E CB -0.034 29.856 29.700 0.316 0.000 0.750 180 E HN 0.478 nan 8.360 nan 0.000 0.477 181 K N -0.560 119.932 120.400 0.154 0.000 2.365 181 K HA 0.035 4.354 4.320 -0.001 0.000 0.197 181 K C 0.168 176.857 176.600 0.149 0.000 1.042 181 K CA -0.183 56.186 56.287 0.137 0.000 0.987 181 K CB 0.081 32.644 32.500 0.105 0.000 0.779 181 K HN 0.080 nan 8.250 nan 0.000 0.484 182 L N 1.263 122.582 121.223 0.161 0.000 2.455 182 L HA 0.049 4.388 4.340 -0.001 0.000 0.272 182 L C -0.365 176.641 176.870 0.228 0.000 1.174 182 L CA 0.611 55.555 54.840 0.173 0.000 0.869 182 L CB 1.109 43.230 42.059 0.104 0.000 1.130 182 L HN -0.189 nan 8.230 nan 0.000 0.474 183 S N 4.553 120.313 115.700 0.100 0.000 2.596 183 S HA 0.664 5.133 4.470 -0.001 0.000 0.318 183 S C -1.003 173.572 174.600 -0.043 0.000 1.097 183 S CA -0.695 57.534 58.200 0.048 0.000 1.080 183 S CB 0.830 64.034 63.200 0.008 0.000 0.991 183 S HN 0.446 nan 8.310 nan 0.000 0.471 184 V N 7.197 127.086 119.914 -0.042 0.000 2.370 184 V HA 0.433 4.552 4.120 -0.001 0.000 0.283 184 V C -2.165 173.774 176.094 -0.257 0.000 1.023 184 V CA -1.963 60.243 62.300 -0.156 0.000 0.857 184 V CB 1.038 32.801 31.823 -0.099 0.000 0.985 184 V HN 0.729 nan 8.190 nan 0.000 0.443 185 P HA 0.083 nan 4.420 nan 0.000 0.262 185 P C 0.817 177.742 177.300 -0.624 0.000 1.182 185 P CA -0.076 62.659 63.100 -0.608 0.000 0.761 185 P CB 0.533 31.500 31.700 -1.221 0.000 0.795 186 K N 2.978 123.185 120.400 -0.321 0.000 2.152 186 K HA -0.134 4.185 4.320 -0.001 0.000 0.206 186 K C 1.817 178.348 176.600 -0.115 0.000 1.048 186 K CA 1.501 57.691 56.287 -0.162 0.000 0.933 186 K CB -0.336 32.145 32.500 -0.032 0.000 0.721 186 K HN 0.735 nan 8.250 nan 0.000 0.447 187 W N 2.156 123.443 121.300 -0.020 0.000 2.595 187 W HA 0.014 4.674 4.660 -0.001 0.000 0.257 187 W C 0.343 176.851 176.519 -0.019 0.000 1.267 187 W CA -0.295 57.039 57.345 -0.018 0.000 1.300 187 W CB -0.574 28.874 29.460 -0.019 0.000 1.120 187 W HN -0.077 nan 8.180 nan 0.000 0.618 188 E N 2.590 122.537 120.200 -0.421 0.000 2.194 188 E HA 0.115 4.465 4.350 -0.001 0.000 0.284 188 E C 0.274 176.776 176.600 -0.163 0.000 1.035 188 E CA 0.070 56.287 56.400 -0.306 0.000 0.836 188 E CB 0.883 30.207 29.700 -0.627 0.000 1.070 188 E HN 0.100 nan 8.360 nan 0.000 0.401 189 K N 3.624 123.990 120.400 -0.056 0.000 2.483 189 K HA 0.167 4.487 4.320 -0.001 0.000 0.206 189 K C 0.076 176.658 176.600 -0.031 0.000 1.086 189 K CA -0.221 56.046 56.287 -0.034 0.000 1.052 189 K CB 0.472 32.976 32.500 0.007 0.000 0.904 189 K HN 0.215 nan 8.250 nan 0.000 0.557 190 N N 1.374 120.048 118.700 -0.044 0.000 2.679 190 N HA 0.137 4.876 4.740 -0.001 0.000 0.302 190 N C -1.668 173.812 175.510 -0.051 0.000 1.941 190 N CA -0.033 52.990 53.050 -0.045 0.000 0.875 190 N CB 0.748 39.211 38.487 -0.041 0.000 1.278 190 N HN -0.144 nan 8.380 nan 0.000 0.490 191 S N 0.174 115.835 115.700 -0.066 0.000 2.542 191 S HA 0.624 5.093 4.470 -0.001 0.000 0.293 191 S C -0.478 174.085 174.600 -0.061 0.000 1.089 191 S CA -0.540 57.632 58.200 -0.047 0.000 0.961 191 S CB 1.525 64.687 63.200 -0.063 0.000 1.062 191 S HN 0.229 nan 8.310 nan 0.000 0.483 192 I N 1.975 122.537 120.570 -0.012 0.000 2.433 192 I HA 0.402 4.572 4.170 -0.001 0.000 0.292 192 I C -0.684 175.459 176.117 0.044 0.000 1.001 192 I CA -0.920 60.364 61.300 -0.028 0.000 1.119 192 I CB 1.848 39.826 38.000 -0.036 0.000 1.289 192 I HN 0.241 nan 8.210 nan 0.000 0.438 193 V N 4.627 124.566 119.914 0.041 0.000 2.498 193 V HA 0.233 4.352 4.120 -0.001 0.000 0.279 193 V C 0.372 176.484 176.094 0.029 0.000 1.048 193 V CA -0.070 62.264 62.300 0.058 0.000 0.967 193 V CB 1.408 33.278 31.823 0.080 0.000 0.988 193 V HN 0.753 nan 8.190 nan 0.000 0.473 194 T N 6.218 120.803 114.554 0.052 0.000 2.855 194 T HA 0.748 5.097 4.350 -0.001 0.000 0.281 194 T C -0.695 173.954 174.700 -0.085 0.000 1.007 194 T CA -0.308 61.811 62.100 0.031 0.000 1.009 194 T CB 0.536 69.499 68.868 0.158 0.000 0.983 194 T HN 0.436 nan 8.240 nan 0.000 0.455 195 I N 3.405 123.919 120.570 -0.093 0.000 2.608 195 I HA 0.395 4.564 4.170 -0.001 0.000 0.295 195 I C -0.340 175.872 176.117 0.158 0.000 1.049 195 I CA -0.970 60.292 61.300 -0.062 0.000 1.063 195 I CB 2.230 40.166 38.000 -0.107 0.000 1.248 195 I HN 0.696 nan 8.210 nan 0.000 0.424 196 H N 4.645 123.758 119.070 0.071 0.000 2.504 196 H HA 0.298 4.853 4.556 -0.001 0.000 0.322 196 H C -1.568 173.899 175.328 0.231 0.000 1.055 196 H CA -0.636 55.494 56.048 0.136 0.000 1.231 196 H CB 1.660 31.535 29.762 0.188 0.000 1.417 196 H HN 0.465 nan 8.280 nan 0.000 0.472 197 Y N 3.558 123.960 120.300 0.171 0.000 2.345 197 Y HA 0.144 4.693 4.550 -0.001 0.000 0.331 197 Y C -1.105 174.919 175.900 0.206 0.000 0.959 197 Y CA -0.603 57.654 58.100 0.260 0.000 1.204 197 Y CB 0.436 39.102 38.460 0.343 0.000 1.135 197 Y HN 0.655 nan 8.280 nan 0.000 0.477 198 Y N 2.499 122.830 120.300 0.052 0.000 2.719 198 Y HA 0.285 4.835 4.550 -0.001 0.000 0.251 198 Y C -0.039 175.865 175.900 0.007 0.000 1.159 198 Y CA -0.794 57.401 58.100 0.160 0.000 1.166 198 Y CB 0.130 38.723 38.460 0.222 0.000 1.219 198 Y HN 0.493 nan 8.280 nan 0.000 0.551 199 N N 2.308 120.867 118.700 -0.234 0.000 2.529 199 N HA 0.218 4.957 4.740 -0.001 0.000 0.278 199 N C -2.842 172.886 175.510 0.365 0.000 1.146 199 N CA -1.865 51.160 53.050 -0.043 0.000 0.980 199 N CB 0.678 39.036 38.487 -0.215 0.000 1.124 199 N HN -0.059 nan 8.380 nan 0.000 0.458 200 P HA 0.107 nan 4.420 nan 0.000 0.276 200 P C 0.524 177.896 177.300 0.120 0.000 1.235 200 P CA -0.333 62.886 63.100 0.198 0.000 0.772 200 P CB 0.381 32.222 31.700 0.235 0.000 0.871 201 F N 3.712 123.607 119.950 -0.092 0.000 2.126 201 F HA -0.200 4.326 4.527 -0.001 0.000 0.299 201 F C 1.776 177.415 175.800 -0.269 0.000 1.096 201 F CA 1.719 59.627 58.000 -0.153 0.000 1.255 201 F CB -0.128 38.706 39.000 -0.275 0.000 0.997 201 F HN 0.353 nan 8.300 nan 0.000 0.479 202 E N -0.635 119.340 120.200 -0.374 0.000 2.153 202 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 202 E C 2.010 178.448 176.600 -0.270 0.000 0.988 202 E CA 1.317 57.198 56.400 -0.864 0.000 0.811 202 E CB -0.492 28.505 29.700 -1.172 0.000 0.746 202 E HN 0.545 nan 8.360 nan 0.000 0.466 203 F N 2.040 121.854 119.950 -0.227 0.000 2.074 203 F HA -0.176 4.350 4.527 -0.001 0.000 0.293 203 F C 2.698 178.371 175.800 -0.212 0.000 1.116 203 F CA 2.040 59.960 58.000 -0.134 0.000 1.212 203 F CB -0.748 38.210 39.000 -0.069 0.000 0.998 203 F HN -0.065 nan 8.300 nan 0.000 0.471 204 T N -2.701 111.567 114.554 -0.476 0.000 2.915 204 T HA -0.191 4.158 4.350 -0.001 0.000 0.269 204 T C 1.184 175.556 174.700 -0.547 0.000 1.071 204 T CA 1.947 63.668 62.100 -0.631 0.000 1.132 204 T CB -0.774 67.867 68.868 -0.378 0.000 0.878 204 T HN 0.485 nan 8.240 nan 0.000 0.479 205 H N 1.532 120.254 119.070 -0.580 0.000 2.592 205 H HA 0.300 4.855 4.556 -0.001 0.000 0.279 205 H C 0.485 175.659 175.328 -0.256 0.000 1.089 205 H CA -0.596 55.115 56.048 -0.560 0.000 1.150 205 H CB -0.002 29.114 29.762 -1.076 0.000 1.575 205 H HN 0.652 nan 8.280 nan 0.000 0.547 206 Q N 0.539 120.318 119.800 -0.035 0.000 2.269 206 Q HA 0.076 4.415 4.340 -0.001 0.000 0.300 206 Q C 0.859 176.833 176.000 -0.043 0.000 1.070 206 Q CA 0.773 56.636 55.803 0.099 0.000 0.957 206 Q CB 0.472 29.239 28.738 0.049 0.000 1.131 206 Q HN 0.440 nan 8.270 nan 0.000 0.377 207 G N 1.781 110.509 108.800 -0.121 0.000 2.189 207 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.267 207 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.267 207 G C 0.344 175.113 174.900 -0.219 0.000 0.975 207 G CA -0.010 45.002 45.100 -0.146 0.000 0.644 207 G HN 1.309 nan 8.290 nan 0.000 0.537 208 A N 0.030 122.553 122.820 -0.496 0.000 2.505 208 A HA 0.550 4.869 4.320 -0.001 0.000 0.271 208 A C 1.276 178.288 177.584 -0.953 0.000 1.112 208 A CA 1.285 52.606 52.037 -1.194 0.000 0.781 208 A CB 0.093 18.137 19.000 -1.594 0.000 1.059 208 A HN 0.501 nan 8.150 nan 0.000 0.508 209 E N 1.759 121.585 120.200 -0.623 0.000 2.118 209 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 209 E C 1.268 177.768 176.600 -0.167 0.000 0.992 209 E CA 2.365 58.632 56.400 -0.222 0.000 0.804 209 E CB -0.232 29.487 29.700 0.033 0.000 0.741 209 E HN 1.029 nan 8.360 nan 0.000 0.458 210 W N -0.408 120.802 121.300 -0.151 0.000 3.292 210 W HA 0.326 4.986 4.660 -0.001 0.000 0.263 210 W C -0.539 175.911 176.519 -0.115 0.000 1.318 210 W CA -0.240 57.027 57.345 -0.131 0.000 1.663 210 W CB 0.028 29.402 29.460 -0.142 0.000 1.114 210 W HN -0.304 nan 8.180 nan 0.000 0.706 211 V N 2.235 121.850 119.914 -0.497 0.000 2.407 211 V HA 0.121 4.241 4.120 -0.001 0.000 0.291 211 V C 0.105 176.026 176.094 -0.288 0.000 1.018 211 V CA -1.312 60.779 62.300 -0.350 0.000 0.842 211 V CB 1.372 32.975 31.823 -0.366 0.000 0.996 211 V HN 0.095 nan 8.190 nan 0.000 0.426 212 E N 3.455 123.536 120.200 -0.197 0.000 2.351 212 E HA 0.340 4.689 4.350 -0.001 0.000 0.266 212 E C 1.139 177.572 176.600 -0.278 0.000 1.031 212 E CA 0.924 57.205 56.400 -0.198 0.000 0.911 212 E CB 0.511 30.134 29.700 -0.128 0.000 0.986 212 E HN 1.121 nan 8.360 nan 0.000 0.446 213 G N 3.473 112.071 108.800 -0.336 0.000 2.198 213 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.257 213 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.257 213 G C 0.704 175.066 174.900 -0.896 0.000 1.042 213 G CA 0.738 45.568 45.100 -0.450 0.000 0.791 213 G HN 0.672 nan 8.290 nan 0.000 0.502 214 S N -1.208 113.950 115.700 -0.902 0.000 2.496 214 S HA 0.086 4.556 4.470 -0.001 0.000 0.224 214 S C 1.599 175.697 174.600 -0.836 0.000 0.996 214 S CA 1.166 58.611 58.200 -1.257 0.000 0.927 214 S CB 0.022 62.816 63.200 -0.677 0.000 0.774 214 S HN 0.597 nan 8.310 nan 0.000 0.524 215 E N 1.479 121.351 120.200 -0.547 0.000 2.268 215 E HA -0.074 4.275 4.350 -0.001 0.000 0.195 215 E C 1.873 178.298 176.600 -0.291 0.000 0.995 215 E CA 0.566 56.771 56.400 -0.324 0.000 0.836 215 E CB -0.137 29.424 29.700 -0.232 0.000 0.763 215 E HN 0.566 nan 8.360 nan 0.000 0.491 216 K N 0.312 120.444 120.400 -0.446 0.000 2.360 216 K HA -0.153 4.166 4.320 -0.001 0.000 0.201 216 K C 0.779 177.357 176.600 -0.036 0.000 1.046 216 K CA 0.972 57.092 56.287 -0.278 0.000 0.940 216 K CB 0.115 32.414 32.500 -0.336 0.000 0.748 216 K HN 0.240 nan 8.250 nan 0.000 0.465 217 W N 0.816 122.094 121.300 -0.037 0.000 3.177 217 W HA 0.229 4.888 4.660 -0.001 0.000 0.309 217 W C 0.262 176.765 176.519 -0.027 0.000 1.224 217 W CA -0.633 56.699 57.345 -0.021 0.000 1.718 217 W CB -0.644 28.799 29.460 -0.028 0.000 1.078 217 W HN -0.114 nan 8.180 nan 0.000 0.618 218 L N 1.094 122.377 121.223 0.100 0.000 2.543 218 L HA 0.197 4.536 4.340 -0.001 0.000 0.285 218 L C 1.700 178.606 176.870 0.060 0.000 1.236 218 L CA 1.776 56.640 54.840 0.039 0.000 0.871 218 L CB 0.005 42.050 42.059 -0.024 0.000 1.121 218 L HN 0.408 nan 8.230 nan 0.000 0.501 219 G N 2.026 110.857 108.800 0.051 0.000 2.184 219 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.264 219 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.264 219 G C 0.358 175.328 174.900 0.117 0.000 0.975 219 G CA 0.325 45.466 45.100 0.067 0.000 0.642 219 G HN 0.606 nan 8.290 nan 0.000 0.536 220 R N 1.102 121.699 120.500 0.162 0.000 2.522 220 R HA 0.551 4.890 4.340 -0.001 0.000 0.284 220 R C 0.606 177.119 176.300 0.355 0.000 1.032 220 R CA 0.542 56.785 56.100 0.239 0.000 1.049 220 R CB 0.270 30.741 30.300 0.286 0.000 0.956 220 R HN 0.413 nan 8.270 nan 0.000 0.422 221 K N 2.882 123.444 120.400 0.270 0.000 2.258 221 K HA 0.449 4.768 4.320 -0.001 0.000 0.236 221 K C -1.312 175.325 176.600 0.061 0.000 1.008 221 K CA -0.729 55.703 56.287 0.241 0.000 0.869 221 K CB 1.599 34.171 32.500 0.119 0.000 1.171 221 K HN 0.544 nan 8.250 nan 0.000 0.447 222 W N -1.070 120.050 121.300 -0.299 0.000 3.138 222 W HA 0.460 5.119 4.660 -0.001 0.000 0.331 222 W C 0.097 176.475 176.519 -0.235 0.000 1.166 222 W CA 0.010 57.071 57.345 -0.474 0.000 1.212 222 W CB 1.911 30.706 29.460 -1.109 0.000 1.399 222 W HN 0.740 nan 8.180 nan 0.000 0.514 223 G N 1.867 110.142 108.800 -0.874 0.000 3.254 223 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.219 223 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.219 223 G C 0.109 174.588 174.900 -0.700 0.000 0.964 223 G CA -0.043 44.643 45.100 -0.690 0.000 0.823 223 G HN 0.974 nan 8.290 nan 0.000 0.579 224 S N 0.952 116.251 115.700 -0.668 0.000 2.576 224 S HA 0.444 4.913 4.470 -0.001 0.000 0.272 224 S C -0.672 173.625 174.600 -0.504 0.000 1.352 224 S CA 0.146 58.069 58.200 -0.462 0.000 1.021 224 S CB 1.861 64.846 63.200 -0.359 0.000 0.887 224 S HN -0.026 nan 8.310 nan 0.000 0.542 225 P HA -0.048 nan 4.420 nan 0.000 0.218 225 P C 0.716 177.805 177.300 -0.351 0.000 1.148 225 P CA 1.336 64.256 63.100 -0.300 0.000 0.822 225 P CB -0.081 31.501 31.700 -0.198 0.000 0.784 226 D N -1.075 119.104 120.400 -0.367 0.000 2.097 226 D HA -0.159 4.481 4.640 -0.001 0.000 0.195 226 D C 1.562 177.501 176.300 -0.602 0.000 0.989 226 D CA 1.147 54.870 54.000 -0.462 0.000 0.827 226 D CB -0.364 40.239 40.800 -0.329 0.000 0.966 226 D HN 0.019 nan 8.370 nan 0.000 0.456 227 D N 0.160 120.230 120.400 -0.550 0.000 2.106 227 D HA -0.195 4.445 4.640 -0.001 0.000 0.191 227 D C 2.128 178.157 176.300 -0.452 0.000 0.997 227 D CA 1.037 54.682 54.000 -0.591 0.000 0.834 227 D CB -0.402 39.538 40.800 -1.434 0.000 0.956 227 D HN 0.399 nan 8.370 nan 0.000 0.448 228 Q N 0.242 119.644 119.800 -0.663 0.000 2.050 228 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 228 Q C 2.188 178.090 176.000 -0.163 0.000 0.980 228 Q CA 1.273 56.745 55.803 -0.553 0.000 0.840 228 Q CB -0.118 28.274 28.738 -0.576 0.000 0.898 228 Q HN 0.251 nan 8.270 nan 0.000 0.424 229 K N 0.073 120.347 120.400 -0.210 0.000 2.020 229 K HA -0.244 4.076 4.320 -0.001 0.000 0.212 229 K C 1.976 178.576 176.600 0.001 0.000 1.050 229 K CA 1.626 57.841 56.287 -0.120 0.000 0.929 229 K CB -0.047 32.321 32.500 -0.221 0.000 0.714 229 K HN 0.290 nan 8.250 nan 0.000 0.443 230 H N 0.589 119.671 119.070 0.020 0.000 2.321 230 H HA -0.143 4.412 4.556 -0.001 0.000 0.300 230 H C 2.157 177.558 175.328 0.122 0.000 1.087 230 H CA 1.543 57.636 56.048 0.075 0.000 1.319 230 H CB -0.528 29.280 29.762 0.078 0.000 1.379 230 H HN 0.225 nan 8.280 nan 0.000 0.501 231 L N 0.285 121.659 121.223 0.252 0.000 2.046 231 L HA -0.142 4.197 4.340 -0.001 0.000 0.208 231 L C 2.295 179.119 176.870 -0.078 0.000 1.077 231 L CA 1.018 55.922 54.840 0.106 0.000 0.747 231 L CB -0.316 41.813 42.059 0.116 0.000 0.896 231 L HN 0.129 nan 8.230 nan 0.000 0.432 232 I N -0.384 120.229 120.570 0.072 0.000 2.226 232 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 232 I C 2.369 178.590 176.117 0.172 0.000 1.100 232 I CA 1.456 62.815 61.300 0.097 0.000 1.374 232 I CB -0.309 37.770 38.000 0.132 0.000 1.057 232 I HN 0.344 nan 8.210 nan 0.000 0.413 233 E N 0.617 120.932 120.200 0.191 0.000 2.077 233 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 233 E C 2.073 178.857 176.600 0.307 0.000 0.989 233 E CA 1.181 57.720 56.400 0.231 0.000 0.800 233 E CB -0.074 29.757 29.700 0.218 0.000 0.746 233 E HN 0.527 nan 8.360 nan 0.000 0.452 234 E N 0.009 120.402 120.200 0.322 0.000 2.110 234 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 234 E C 1.819 178.799 176.600 0.633 0.000 0.988 234 E CA 0.725 57.379 56.400 0.423 0.000 0.804 234 E CB -0.074 29.907 29.700 0.468 0.000 0.745 234 E HN 0.194 nan 8.360 nan 0.000 0.458 235 F N 1.625 121.733 119.950 0.264 0.000 2.259 235 F HA -0.059 4.468 4.527 -0.001 0.000 0.298 235 F C 2.009 178.014 175.800 0.341 0.000 1.088 235 F CA 0.536 58.725 58.000 0.316 0.000 1.358 235 F CB -0.588 38.458 39.000 0.075 0.000 1.040 235 F HN -0.027 nan 8.300 nan 0.000 0.505 236 N N -0.035 118.928 118.700 0.438 0.000 2.120 236 N HA -0.226 4.514 4.740 -0.001 0.000 0.188 236 N C 1.937 177.659 175.510 0.353 0.000 1.024 236 N CA 1.063 54.306 53.050 0.321 0.000 0.852 236 N CB -0.988 37.645 38.487 0.243 0.000 1.003 236 N HN 0.271 nan 8.380 nan 0.000 0.424 237 F N 1.759 121.869 119.950 0.267 0.000 2.095 237 F HA -0.110 4.416 4.527 -0.001 0.000 0.298 237 F C 2.103 178.067 175.800 0.273 0.000 1.104 237 F CA 1.258 59.404 58.000 0.244 0.000 1.232 237 F CB -0.246 38.886 39.000 0.219 0.000 0.987 237 F HN -0.075 nan 8.300 nan 0.000 0.475 238 I N 0.171 121.032 120.570 0.484 0.000 2.179 238 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 238 I C 2.475 178.787 176.117 0.325 0.000 1.088 238 I CA 1.867 63.348 61.300 0.301 0.000 1.357 238 I CB -0.704 37.389 38.000 0.156 0.000 1.051 238 I HN 0.253 nan 8.210 nan 0.000 0.409 239 E N 0.894 121.379 120.200 0.476 0.000 2.110 239 E HA -0.292 4.057 4.350 -0.001 0.000 0.193 239 E C 2.024 178.778 176.600 0.258 0.000 0.988 239 E CA 1.356 58.023 56.400 0.445 0.000 0.804 239 E CB 0.113 30.034 29.700 0.367 0.000 0.745 239 E HN 0.404 nan 8.360 nan 0.000 0.458 240 E N 0.114 120.420 120.200 0.177 0.000 2.023 240 E HA -0.236 4.114 4.350 -0.001 0.000 0.196 240 E C 1.678 178.313 176.600 0.060 0.000 1.003 240 E CA 1.866 58.315 56.400 0.081 0.000 0.809 240 E CB -0.592 29.124 29.700 0.025 0.000 0.755 240 E HN 0.435 nan 8.360 nan 0.000 0.449 241 W N 0.724 121.922 121.300 -0.171 0.000 2.321 241 W HA -0.264 4.396 4.660 -0.001 0.000 0.306 241 W C 2.752 179.240 176.519 -0.052 0.000 1.217 241 W CA 2.403 59.648 57.345 -0.166 0.000 1.257 241 W CB -0.721 28.585 29.460 -0.255 0.000 1.145 241 W HN 0.177 nan 8.180 nan 0.000 0.509 242 S N 0.193 116.103 115.700 0.351 0.000 2.370 242 S HA -0.244 4.225 4.470 -0.001 0.000 0.226 242 S C 1.862 176.521 174.600 0.098 0.000 1.033 242 S CA 1.935 60.297 58.200 0.271 0.000 1.011 242 S CB -0.374 63.030 63.200 0.340 0.000 0.852 242 S HN 0.366 nan 8.310 nan 0.000 0.457 243 K N 0.688 121.138 120.400 0.083 0.000 2.057 243 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 243 K C 2.386 178.949 176.600 -0.061 0.000 1.050 243 K CA 1.293 57.599 56.287 0.031 0.000 0.935 243 K CB -0.209 32.312 32.500 0.035 0.000 0.715 243 K HN 0.362 nan 8.250 nan 0.000 0.439 244 K N 0.928 121.249 120.400 -0.132 0.000 2.097 244 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 244 K C 1.331 177.763 176.600 -0.280 0.000 1.049 244 K CA 1.350 57.520 56.287 -0.195 0.000 0.933 244 K CB 0.135 32.500 32.500 -0.225 0.000 0.717 244 K HN 0.104 nan 8.250 nan 0.000 0.442 245 N N 0.641 119.076 118.700 -0.442 0.000 2.254 245 N HA 0.011 4.751 4.740 -0.001 0.000 0.190 245 N C -0.686 174.663 175.510 -0.268 0.000 1.107 245 N CA 0.230 52.975 53.050 -0.508 0.000 0.869 245 N CB 0.607 38.439 38.487 -1.092 0.000 0.983 245 N HN 0.105 nan 8.380 nan 0.000 0.487 246 K N 1.137 121.467 120.400 -0.117 0.000 3.244 246 K HA -0.153 4.166 4.320 -0.001 0.000 0.270 246 K C -0.845 175.827 176.600 0.121 0.000 1.016 246 K CA 0.559 56.903 56.287 0.095 0.000 0.754 246 K CB -0.707 31.837 32.500 0.074 0.000 1.326 246 K HN 0.120 nan 8.250 nan 0.000 0.465 247 R N -0.185 120.352 120.500 0.063 0.000 2.480 247 R HA 0.368 4.707 4.340 -0.001 0.000 0.306 247 R C -2.689 173.559 176.300 -0.086 0.000 0.958 247 R CA -2.531 53.548 56.100 -0.034 0.000 0.861 247 R CB 1.163 31.509 30.300 0.078 0.000 1.171 247 R HN -0.071 nan 8.270 nan 0.000 0.445 248 P HA 0.178 nan 4.420 nan 0.000 0.269 248 P C -0.157 177.061 177.300 -0.137 0.000 1.215 248 P CA -0.190 62.652 63.100 -0.430 0.000 0.780 248 P CB 0.637 31.913 31.700 -0.706 0.000 0.898 249 I N 2.232 122.736 120.570 -0.111 0.000 2.441 249 I HA 0.294 4.463 4.170 -0.001 0.000 0.295 249 I C -0.682 175.348 176.117 -0.145 0.000 0.994 249 I CA -0.725 60.394 61.300 -0.301 0.000 1.144 249 I CB 1.191 38.630 38.000 -0.935 0.000 1.314 249 I HN 0.371 nan 8.210 nan 0.000 0.445 250 Y N 6.791 126.955 120.300 -0.227 0.000 2.329 250 Y HA 0.450 4.999 4.550 -0.001 0.000 0.328 250 Y C -0.567 175.332 175.900 -0.002 0.000 0.992 250 Y CA -1.458 56.606 58.100 -0.060 0.000 1.151 250 Y CB 1.142 39.582 38.460 -0.034 0.000 1.150 250 Y HN 0.293 nan 8.280 nan 0.000 0.450 251 I N 6.703 127.252 120.570 -0.036 0.000 2.278 251 I HA 0.146 4.315 4.170 -0.001 0.000 0.300 251 I C 1.490 177.499 176.117 -0.180 0.000 1.174 251 I CA 0.345 61.609 61.300 -0.059 0.000 1.347 251 I CB -0.175 37.852 38.000 0.044 0.000 1.473 251 I HN 1.012 nan 8.210 nan 0.000 0.595 252 G N 5.518 114.025 108.800 -0.488 0.000 2.471 252 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.219 252 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.219 252 G C 0.592 175.389 174.900 -0.173 0.000 1.125 252 G CA 0.263 44.978 45.100 -0.640 0.000 0.775 252 G HN 0.568 nan 8.290 nan 0.000 0.548 253 E N -1.255 118.832 120.200 -0.188 0.000 2.331 253 E HA 0.551 4.901 4.350 -0.001 0.000 0.275 253 E C -1.497 175.084 176.600 -0.030 0.000 0.895 253 E CA -0.869 55.425 56.400 -0.176 0.000 0.753 253 E CB 2.443 31.799 29.700 -0.574 0.000 1.216 253 E HN 0.231 nan 8.360 nan 0.000 0.434 254 F N -0.634 119.165 119.950 -0.251 0.000 2.725 254 F HA 0.808 5.334 4.527 -0.001 0.000 0.309 254 F C -0.623 175.154 175.800 -0.038 0.000 1.132 254 F CA -0.554 57.277 58.000 -0.281 0.000 0.957 254 F CB 1.551 40.634 39.000 0.140 0.000 1.286 254 F HN 0.604 nan 8.300 nan 0.000 0.440 255 G N 0.554 109.425 108.800 0.119 0.000 2.340 255 G HA2 0.672 4.632 3.960 -0.001 0.000 0.298 255 G HA3 0.672 4.632 3.960 -0.001 0.000 0.298 255 G C -2.443 172.626 174.900 0.282 0.000 1.498 255 G CA -0.316 44.922 45.100 0.231 0.000 0.847 255 G HN 1.568 nan 8.290 nan 0.000 0.594 256 A N 0.034 123.021 122.820 0.279 0.000 2.342 256 A HA 0.729 5.048 4.320 -0.001 0.000 0.323 256 A C -0.797 176.764 177.584 -0.038 0.000 1.125 256 A CA -0.639 51.361 52.037 -0.063 0.000 0.785 256 A CB 1.355 20.182 19.000 -0.289 0.000 1.221 256 A HN 1.525 nan 8.150 nan 0.000 0.463 257 Y N 2.246 122.237 120.300 -0.514 0.000 2.480 257 Y HA 0.135 4.684 4.550 -0.001 0.000 0.338 257 Y C 2.061 177.663 175.900 -0.497 0.000 1.220 257 Y CA 0.181 57.776 58.100 -0.841 0.000 1.430 257 Y CB 0.786 38.748 38.460 -0.831 0.000 1.311 257 Y HN 0.865 nan 8.280 nan 0.000 0.575 258 R N 2.550 122.473 120.500 -0.961 0.000 2.211 258 R HA -0.181 4.159 4.340 -0.001 0.000 0.240 258 R C 1.057 177.024 176.300 -0.555 0.000 1.144 258 R CA 2.099 57.804 56.100 -0.658 0.000 0.992 258 R CB -0.279 29.636 30.300 -0.642 0.000 0.869 258 R HN 0.622 nan 8.270 nan 0.000 0.462 259 K N 0.682 120.665 120.400 -0.696 0.000 2.366 259 K HA 0.128 4.447 4.320 -0.001 0.000 0.198 259 K C 0.716 177.165 176.600 -0.251 0.000 1.044 259 K CA 0.454 56.506 56.287 -0.393 0.000 0.973 259 K CB 0.184 32.502 32.500 -0.302 0.000 0.767 259 K HN 0.277 nan 8.250 nan 0.000 0.475 260 A N 3.307 125.947 122.820 -0.300 0.000 2.498 260 A HA -0.026 4.293 4.320 -0.001 0.000 0.239 260 A C 0.024 177.556 177.584 -0.087 0.000 1.068 260 A CA -0.378 51.511 52.037 -0.246 0.000 0.766 260 A CB 0.037 18.711 19.000 -0.543 0.000 1.003 260 A HN 0.393 nan 8.150 nan 0.000 0.497 261 D N 2.146 122.563 120.400 0.028 0.000 2.488 261 D HA -0.077 4.562 4.640 -0.001 0.000 0.238 261 D C 0.944 177.300 176.300 0.095 0.000 1.138 261 D CA -0.223 53.812 54.000 0.058 0.000 0.873 261 D CB 0.723 41.577 40.800 0.091 0.000 1.183 261 D HN 0.470 nan 8.370 nan 0.000 0.458 262 L N 2.130 123.389 121.223 0.060 0.000 2.079 262 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 262 L C 2.606 179.551 176.870 0.126 0.000 1.081 262 L CA 1.753 56.639 54.840 0.075 0.000 0.752 262 L CB -0.347 41.737 42.059 0.043 0.000 0.896 262 L HN 0.664 nan 8.230 nan 0.000 0.433 263 E N -0.887 119.386 120.200 0.123 0.000 2.058 263 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 263 E C 2.067 178.791 176.600 0.207 0.000 0.997 263 E CA 1.706 58.190 56.400 0.139 0.000 0.801 263 E CB -0.038 29.727 29.700 0.108 0.000 0.746 263 E HN 0.545 nan 8.360 nan 0.000 0.450 264 S N 0.167 116.025 115.700 0.263 0.000 2.383 264 S HA -0.067 4.402 4.470 -0.001 0.000 0.227 264 S C 1.843 176.758 174.600 0.525 0.000 1.026 264 S CA 0.673 59.106 58.200 0.389 0.000 0.981 264 S CB -0.185 63.296 63.200 0.468 0.000 0.818 264 S HN 0.249 nan 8.310 nan 0.000 0.472 265 R N 0.668 121.440 120.500 0.454 0.000 2.083 265 R HA -0.078 4.262 4.340 -0.001 0.000 0.237 265 R C 2.076 178.602 176.300 0.377 0.000 1.137 265 R CA 1.368 57.707 56.100 0.399 0.000 0.951 265 R CB -0.470 29.951 30.300 0.203 0.000 0.851 265 R HN 0.329 nan 8.270 nan 0.000 0.434 266 I N 1.300 122.035 120.570 0.276 0.000 2.142 266 I HA -0.266 3.903 4.170 -0.001 0.000 0.240 266 I C 2.134 178.402 176.117 0.252 0.000 1.078 266 I CA 1.539 62.974 61.300 0.226 0.000 1.343 266 I CB -0.992 37.105 38.000 0.162 0.000 1.046 266 I HN 0.174 nan 8.210 nan 0.000 0.405 267 K N -0.461 120.113 120.400 0.290 0.000 2.020 267 K HA -0.262 4.057 4.320 -0.001 0.000 0.212 267 K C 2.119 178.916 176.600 0.328 0.000 1.050 267 K CA 2.127 58.619 56.287 0.342 0.000 0.929 267 K CB -0.456 32.288 32.500 0.407 0.000 0.714 267 K HN 0.330 nan 8.250 nan 0.000 0.443 268 W N 1.878 123.188 121.300 0.017 0.000 2.354 268 W HA -0.218 4.442 4.660 -0.001 0.000 0.315 268 W C 2.168 178.618 176.519 -0.115 0.000 1.206 268 W CA 2.216 59.274 57.345 -0.479 0.000 1.290 268 W CB -0.558 28.643 29.460 -0.431 0.000 1.152 268 W HN -0.012 nan 8.180 nan 0.000 0.489 269 T N -0.007 114.776 114.554 0.382 0.000 2.652 269 T HA -0.283 4.067 4.350 -0.001 0.000 0.267 269 T C 1.968 176.689 174.700 0.035 0.000 1.039 269 T CA 2.601 64.880 62.100 0.298 0.000 1.153 269 T CB -1.087 68.015 68.868 0.389 0.000 0.863 269 T HN 0.336 nan 8.240 nan 0.000 0.428 270 S N 1.143 116.885 115.700 0.070 0.000 2.399 270 S HA -0.079 4.390 4.470 -0.001 0.000 0.231 270 S C 1.846 176.422 174.600 -0.041 0.000 1.022 270 S CA 0.725 58.936 58.200 0.018 0.000 0.983 270 S CB -0.896 62.347 63.200 0.072 0.000 0.803 270 S HN 0.442 nan 8.310 nan 0.000 0.480 271 F N 2.413 122.268 119.950 -0.159 0.000 2.113 271 F HA 0.007 4.533 4.527 -0.001 0.000 0.297 271 F C 2.335 177.920 175.800 -0.359 0.000 1.103 271 F CA 1.172 59.060 58.000 -0.187 0.000 1.248 271 F CB -0.424 38.547 39.000 -0.049 0.000 0.999 271 F HN 0.031 nan 8.300 nan 0.000 0.475 272 V N -0.312 119.346 119.914 -0.426 0.000 2.255 272 V HA -0.337 3.783 4.120 -0.001 0.000 0.247 272 V C 2.373 178.148 176.094 -0.532 0.000 1.051 272 V CA 1.820 63.757 62.300 -0.605 0.000 1.018 272 V CB -0.937 30.308 31.823 -0.964 0.000 0.641 272 V HN 0.257 nan 8.190 nan 0.000 0.445 273 V N -0.188 119.400 119.914 -0.544 0.000 2.252 273 V HA -0.321 3.799 4.120 -0.001 0.000 0.249 273 V C 2.594 178.494 176.094 -0.323 0.000 1.056 273 V CA 2.415 64.386 62.300 -0.549 0.000 1.022 273 V CB -0.782 30.803 31.823 -0.397 0.000 0.641 273 V HN 0.477 nan 8.190 nan 0.000 0.445 274 R N -0.529 119.790 120.500 -0.301 0.000 2.096 274 R HA -0.130 4.209 4.340 -0.001 0.000 0.235 274 R C 2.334 178.436 176.300 -0.330 0.000 1.127 274 R CA 1.228 57.165 56.100 -0.272 0.000 0.968 274 R CB -0.268 29.862 30.300 -0.283 0.000 0.861 274 R HN 0.527 nan 8.270 nan 0.000 0.440 275 E N 0.519 120.452 120.200 -0.445 0.000 2.072 275 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 275 E C 2.005 178.436 176.600 -0.281 0.000 0.985 275 E CA 1.240 57.423 56.400 -0.360 0.000 0.801 275 E CB -0.069 29.411 29.700 -0.366 0.000 0.750 275 E HN 0.400 nan 8.360 nan 0.000 0.452 276 M N 0.337 119.803 119.600 -0.222 0.000 2.132 276 M HA -0.128 4.352 4.480 -0.001 0.000 0.263 276 M C 1.968 178.153 176.300 -0.192 0.000 1.065 276 M CA 1.368 56.515 55.300 -0.256 0.000 1.122 276 M CB -0.282 32.299 32.600 -0.031 0.000 1.365 276 M HN 0.022 nan 8.290 nan 0.000 0.411 277 E N 0.318 120.477 120.200 -0.068 0.000 2.208 277 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 277 E C 1.899 178.445 176.600 -0.091 0.000 0.988 277 E CA 0.668 57.076 56.400 0.013 0.000 0.828 277 E CB -0.142 29.611 29.700 0.089 0.000 0.763 277 E HN 0.425 nan 8.360 nan 0.000 0.478 278 K N 1.520 121.813 120.400 -0.178 0.000 2.152 278 K HA -0.160 4.159 4.320 -0.001 0.000 0.206 278 K C 1.650 178.112 176.600 -0.229 0.000 1.048 278 K CA 1.259 57.432 56.287 -0.190 0.000 0.933 278 K CB 0.108 32.475 32.500 -0.221 0.000 0.721 278 K HN -0.047 nan 8.250 nan 0.000 0.447 279 R N -0.169 120.090 120.500 -0.401 0.000 2.362 279 R HA 0.217 4.556 4.340 -0.001 0.000 0.227 279 R C -0.274 175.872 176.300 -0.258 0.000 0.905 279 R CA -0.172 55.620 56.100 -0.514 0.000 1.067 279 R CB 0.535 30.079 30.300 -1.259 0.000 1.078 279 R HN 0.109 nan 8.270 nan 0.000 0.516 280 R N -0.538 119.908 120.500 -0.090 0.000 3.651 280 R HA -0.159 4.181 4.340 -0.001 0.000 0.292 280 R C -1.218 175.265 176.300 0.305 0.000 1.161 280 R CA 0.603 56.767 56.100 0.107 0.000 0.787 280 R CB -2.194 28.181 30.300 0.126 0.000 1.249 280 R HN 0.189 nan 8.270 nan 0.000 0.476 281 W N 1.564 122.932 121.300 0.113 0.000 2.272 281 W HA 0.331 4.990 4.660 -0.001 0.000 0.318 281 W C 1.137 177.779 176.519 0.205 0.000 1.255 281 W CA -1.049 56.376 57.345 0.134 0.000 1.200 281 W CB 0.514 30.015 29.460 0.069 0.000 1.170 281 W HN 0.090 nan 8.180 nan 0.000 0.549 282 S N 4.080 120.018 115.700 0.397 0.000 2.592 282 S HA 0.667 5.136 4.470 -0.001 0.000 0.271 282 S C -0.493 174.483 174.600 0.627 0.000 1.326 282 S CA -0.565 57.819 58.200 0.306 0.000 1.024 282 S CB 1.227 64.467 63.200 0.066 0.000 0.921 282 S HN 0.562 nan 8.310 nan 0.000 0.527 283 W N -1.392 120.259 121.300 0.585 0.000 3.146 283 W HA 0.694 5.353 4.660 -0.001 0.000 0.319 283 W C -1.818 175.130 176.519 0.716 0.000 1.258 283 W CA -1.304 56.375 57.345 0.557 0.000 1.189 283 W CB 1.320 30.974 29.460 0.324 0.000 1.412 283 W HN 0.937 nan 8.180 nan 0.000 0.567 284 A N 2.165 125.602 122.820 1.028 0.000 2.375 284 A HA 0.528 4.848 4.320 -0.001 0.000 0.295 284 A C -2.075 175.923 177.584 0.689 0.000 1.066 284 A CA -0.680 51.825 52.037 0.781 0.000 0.722 284 A CB 1.240 20.578 19.000 0.563 0.000 1.206 284 A HN 0.628 nan 8.150 nan 0.000 0.435 285 Y N 2.721 123.294 120.300 0.455 0.000 2.425 285 Y HA 0.308 4.858 4.550 -0.001 0.000 0.331 285 Y C -0.018 175.875 175.900 -0.012 0.000 1.157 285 Y CA 0.112 58.119 58.100 -0.155 0.000 1.372 285 Y CB 0.546 39.013 38.460 0.011 0.000 1.253 285 Y HN 0.677 nan 8.280 nan 0.000 0.536 286 W N 9.924 130.642 121.300 -0.969 0.000 2.283 286 W HA 0.300 4.959 4.660 -0.001 0.000 0.317 286 W C -1.018 174.981 176.519 -0.867 0.000 1.042 286 W CA -0.394 56.552 57.345 -0.666 0.000 1.348 286 W CB 0.698 29.865 29.460 -0.488 0.000 1.216 286 W HN 0.869 nan 8.180 nan 0.000 0.404 287 E N 3.531 123.401 120.200 -0.551 0.000 2.350 287 E HA 0.218 4.568 4.350 -0.001 0.000 0.243 287 E C -0.376 176.202 176.600 -0.038 0.000 0.959 287 E CA -0.638 55.436 56.400 -0.544 0.000 0.883 287 E CB 0.624 29.576 29.700 -1.246 0.000 1.820 287 E HN 0.159 nan 8.360 nan 0.000 0.441 288 F N 1.088 120.872 119.950 -0.277 0.000 2.118 288 F HA 0.098 4.625 4.527 -0.001 0.000 0.293 288 F C 1.574 177.236 175.800 -0.231 0.000 1.102 288 F CA 1.443 59.298 58.000 -0.242 0.000 1.247 288 F CB 0.209 38.976 39.000 -0.389 0.000 1.017 288 F HN 0.614 nan 8.300 nan 0.000 0.475 289 C N -1.170 117.864 119.300 -0.443 0.000 3.463 289 C HA 0.664 5.123 4.460 -0.001 0.000 0.283 289 C C 0.446 175.291 174.990 -0.242 0.000 2.452 289 C CA -0.472 58.235 59.018 -0.518 0.000 1.624 289 C CB -0.933 26.344 27.740 -0.772 0.000 3.368 289 C HN 0.271 nan 8.230 nan 0.000 0.407 290 S N 0.531 116.142 115.700 -0.149 0.000 4.302 290 S HA 0.684 5.154 4.470 -0.001 0.000 0.218 290 S C 1.696 176.307 174.600 0.017 0.000 1.068 290 S CA 0.552 58.720 58.200 -0.054 0.000 1.744 290 S CB 0.018 63.208 63.200 -0.016 0.000 0.931 290 S HN 0.591 nan 8.310 nan 0.000 0.734 291 G N 0.724 109.593 108.800 0.116 0.000 2.446 291 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.217 291 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.217 291 G C 0.642 175.651 174.900 0.181 0.000 1.168 291 G CA 0.996 46.216 45.100 0.200 0.000 0.771 291 G HN 0.456 nan 8.290 nan 0.000 0.551 292 F N 2.063 122.113 119.950 0.166 0.000 2.692 292 F HA 0.355 4.881 4.527 -0.001 0.000 0.303 292 F C 1.879 177.737 175.800 0.096 0.000 1.114 292 F CA -0.786 57.314 58.000 0.166 0.000 1.361 292 F CB -0.033 39.093 39.000 0.210 0.000 1.063 292 F HN 0.126 nan 8.300 nan 0.000 0.550 293 G N 0.339 109.223 108.800 0.141 0.000 2.491 293 G HA2 0.314 4.274 3.960 -0.001 0.000 0.238 293 G HA3 0.314 4.274 3.960 -0.001 0.000 0.238 293 G C 0.860 175.799 174.900 0.066 0.000 1.277 293 G CA 0.102 45.219 45.100 0.028 0.000 0.851 293 G HN 0.213 nan 8.290 nan 0.000 0.573 294 V N -0.473 119.484 119.914 0.071 0.000 3.477 294 V HA 0.372 4.491 4.120 -0.001 0.000 0.297 294 V C 0.046 176.125 176.094 -0.026 0.000 1.433 294 V CA -0.272 62.099 62.300 0.118 0.000 1.052 294 V CB -0.832 31.156 31.823 0.275 0.000 0.895 294 V HN 0.549 nan 8.190 nan 0.000 0.438 295 Y N 1.610 121.567 120.300 -0.572 0.000 2.350 295 Y HA 0.666 5.216 4.550 -0.001 0.000 0.338 295 Y C -0.655 174.815 175.900 -0.717 0.000 0.961 295 Y CA -1.294 56.238 58.100 -0.948 0.000 1.100 295 Y CB 1.607 38.951 38.460 -1.860 0.000 1.179 295 Y HN 0.176 nan 8.280 nan 0.000 0.454 296 D N 4.022 123.785 120.400 -1.061 0.000 2.380 296 D HA 0.070 4.709 4.640 -0.001 0.000 0.230 296 D C 1.006 176.771 176.300 -0.892 0.000 1.154 296 D CA 0.178 53.734 54.000 -0.740 0.000 0.859 296 D CB 1.356 41.866 40.800 -0.483 0.000 1.045 296 D HN 0.812 nan 8.370 nan 0.000 0.495 297 T N 1.509 115.759 114.554 -0.507 0.000 2.951 297 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 297 T C 1.888 176.515 174.700 -0.121 0.000 1.073 297 T CA 0.404 62.390 62.100 -0.190 0.000 1.134 297 T CB -0.022 68.867 68.868 0.036 0.000 0.884 297 T HN 0.323 nan 8.240 nan 0.000 0.479 298 L N 1.119 122.248 121.223 -0.156 0.000 2.007 298 L HA 0.220 4.560 4.340 -0.001 0.000 0.205 298 L C 2.698 179.500 176.870 -0.114 0.000 1.073 298 L CA 1.541 56.322 54.840 -0.100 0.000 0.744 298 L CB -0.393 41.611 42.059 -0.091 0.000 0.898 298 L HN 0.019 nan 8.230 nan 0.000 0.435 299 R N 0.135 120.532 120.500 -0.172 0.000 2.276 299 R HA 0.022 4.361 4.340 -0.001 0.000 0.203 299 R C -0.056 176.142 176.300 -0.170 0.000 1.017 299 R CA 0.331 56.340 56.100 -0.151 0.000 1.010 299 R CB -0.104 30.102 30.300 -0.157 0.000 0.900 299 R HN 0.320 nan 8.270 nan 0.000 0.469 300 K N 0.781 121.017 120.400 -0.273 0.000 3.150 300 K HA -0.184 4.135 4.320 -0.001 0.000 0.267 300 K C -0.489 175.963 176.600 -0.247 0.000 1.028 300 K CA 0.957 57.106 56.287 -0.229 0.000 0.753 300 K CB -1.728 30.791 32.500 0.032 0.000 1.288 300 K HN 0.177 nan 8.250 nan 0.000 0.473 301 T N -0.552 113.668 114.554 -0.557 0.000 2.933 301 T HA 0.504 4.854 4.350 -0.001 0.000 0.305 301 T C -1.143 173.341 174.700 -0.360 0.000 1.092 301 T CA -0.717 61.234 62.100 -0.248 0.000 1.008 301 T CB 0.678 69.489 68.868 -0.096 0.000 1.102 301 T HN 0.307 nan 8.240 nan 0.000 0.469 302 W N 3.027 124.344 121.300 0.029 0.000 2.184 302 W HA 0.401 5.061 4.660 -0.001 0.000 0.338 302 W C 1.102 177.623 176.519 0.004 0.000 1.257 302 W CA -0.416 56.988 57.345 0.098 0.000 1.243 302 W CB 0.454 30.034 29.460 0.200 0.000 1.122 302 W HN 0.526 nan 8.180 nan 0.000 0.585 303 N N 3.171 122.026 118.700 0.258 0.000 2.406 303 N HA -0.062 4.678 4.740 -0.001 0.000 0.274 303 N C 0.939 176.564 175.510 0.191 0.000 1.249 303 N CA 0.343 53.488 53.050 0.159 0.000 0.951 303 N CB 0.600 39.153 38.487 0.111 0.000 1.241 303 N HN 0.394 nan 8.380 nan 0.000 0.485 304 K N 2.826 123.311 120.400 0.142 0.000 2.057 304 K HA -0.134 4.185 4.320 -0.001 0.000 0.207 304 K C 0.740 177.384 176.600 0.072 0.000 1.049 304 K CA 1.173 57.524 56.287 0.108 0.000 0.931 304 K CB 0.012 32.560 32.500 0.080 0.000 0.714 304 K HN 0.548 nan 8.250 nan 0.000 0.440 305 D N 1.184 121.626 120.400 0.069 0.000 2.104 305 D HA -0.119 4.521 4.640 -0.001 0.000 0.194 305 D C 2.167 178.506 176.300 0.065 0.000 0.994 305 D CA 0.946 54.983 54.000 0.062 0.000 0.830 305 D CB -0.185 40.653 40.800 0.063 0.000 0.959 305 D HN 0.124 nan 8.370 nan 0.000 0.452 306 L N 0.102 121.371 121.223 0.076 0.000 2.109 306 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 306 L C 2.385 179.274 176.870 0.032 0.000 1.086 306 L CA 0.200 55.075 54.840 0.060 0.000 0.760 306 L CB -0.187 41.909 42.059 0.061 0.000 0.910 306 L HN 0.039 nan 8.230 nan 0.000 0.437 307 L N 0.370 121.631 121.223 0.063 0.000 2.083 307 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 307 L C 2.439 179.271 176.870 -0.065 0.000 1.083 307 L CA 1.838 56.667 54.840 -0.018 0.000 0.752 307 L CB -0.464 41.532 42.059 -0.104 0.000 0.899 307 L HN 0.218 nan 8.230 nan 0.000 0.433 308 E N 0.005 120.188 120.200 -0.027 0.000 2.077 308 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 308 E C 2.084 178.681 176.600 -0.005 0.000 0.989 308 E CA 1.598 57.983 56.400 -0.024 0.000 0.800 308 E CB -0.422 29.278 29.700 -0.000 0.000 0.746 308 E HN 0.530 nan 8.360 nan 0.000 0.452 309 A N 0.228 123.059 122.820 0.018 0.000 1.933 309 A HA -0.093 4.226 4.320 -0.001 0.000 0.218 309 A C 2.296 179.893 177.584 0.021 0.000 1.175 309 A CA 1.412 53.468 52.037 0.031 0.000 0.628 309 A CB -0.564 18.475 19.000 0.065 0.000 0.814 309 A HN 0.346 nan 8.150 nan 0.000 0.444 310 L N -0.831 120.408 121.223 0.027 0.000 2.068 310 L HA 0.062 4.401 4.340 -0.001 0.000 0.204 310 L C 0.741 177.704 176.870 0.154 0.000 1.076 310 L CA 0.406 55.314 54.840 0.113 0.000 0.753 310 L CB -0.210 41.972 42.059 0.206 0.000 0.910 310 L HN 0.246 nan 8.230 nan 0.000 0.439 311 I N 0.000 120.555 120.570 -0.025 0.000 2.984 311 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 311 I CA 0.000 61.231 61.300 -0.115 0.000 1.566 311 I CB 0.000 37.788 38.000 -0.354 0.000 1.214 311 I HN 0.000 nan 8.210 nan 0.000 0.494