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 3kqa_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDKFRVQGPT RLQGEVTISG AKNAALPILF AALLAEEPVE IQNVPKLKDI DATA SEQUENCE DTTMKLLTQL GTKVERDGSV WIDASNVNNF SAPYDLVKTM RASIWALGPL DATA SEQUENCE VARFGQGQVS LPGGXAIGAR PVDLHIFGLE KLGAEIKLEE GYVKASVNGR DATA SEQUENCE LKGAHIVMDK VSVGATVTIM SAATLAEGTT IIENAAREPE IVDTANFLVA DATA SEQUENCE LGAKISGQGT DRITIEGVER LGGGVYRVLP DRIETGTFLV AAAISGGKIV DATA SEQUENCE CRNAQPDTLD AVLAKLREAG ADIETGEDWI SLDMHGKRPK AVTVRTAPHP DATA SEQUENCE AFPTDMQAQF TLLNLVAEGT GVITETIFEN RFMHVPELIR MGAHAEIESN DATA SEQUENCE TVICHGVEKL SGAQVMATDL RASASLVLAG CIAEGTTVVD RIYHIDRGYE DATA SEQUENCE RIEDKLRALG ANIERVKGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 D N 4.708 125.077 120.400 -0.051 0.000 2.455 2 D HA 0.369 5.009 4.640 0.000 0.000 0.241 2 D C -0.343 175.870 176.300 -0.144 0.000 1.138 2 D CA 0.811 54.753 54.000 -0.097 0.000 0.877 2 D CB 0.728 41.450 40.800 -0.130 0.000 1.187 2 D HN 0.592 nan 8.370 nan 0.000 0.451 3 K N 0.733 121.041 120.400 -0.155 0.000 2.433 3 K HA 0.597 4.917 4.320 0.000 0.000 0.252 3 K C -1.001 175.517 176.600 -0.136 0.000 1.015 3 K CA -0.943 55.255 56.287 -0.148 0.000 0.860 3 K CB 1.553 34.035 32.500 -0.030 0.000 1.359 3 K HN 0.225 nan 8.250 nan 0.000 0.452 4 F N 0.786 120.741 119.950 0.009 0.000 2.444 4 F HA 0.385 4.912 4.527 -0.000 0.000 0.342 4 F C 0.167 175.967 175.800 0.000 0.000 1.121 4 F CA -1.058 56.943 58.000 0.002 0.000 0.997 4 F CB 2.242 41.236 39.000 -0.010 0.000 1.130 4 F HN 0.418 nan 8.300 nan 0.000 0.454 5 R N 3.734 124.364 120.500 0.217 0.000 2.229 5 R HA 0.619 4.959 4.340 0.000 0.000 0.332 5 R C -1.829 174.511 176.300 0.067 0.000 0.989 5 R CA -0.324 55.841 56.100 0.108 0.000 0.842 5 R CB 0.960 31.306 30.300 0.077 0.000 1.119 5 R HN 0.494 nan 8.270 nan 0.000 0.456 6 V N 4.502 124.440 119.914 0.040 0.000 2.628 6 V HA 0.374 4.494 4.120 0.000 0.000 0.306 6 V C -0.386 175.708 176.094 -0.000 0.000 1.045 6 V CA -0.825 61.475 62.300 -0.001 0.000 0.905 6 V CB 1.858 33.667 31.823 -0.022 0.000 0.997 6 V HN 0.755 nan 8.190 nan 0.000 0.436 7 Q N 2.108 121.903 119.800 -0.009 0.000 2.325 7 Q HA 0.667 5.007 4.340 0.000 0.000 0.270 7 Q C -0.027 175.966 176.000 -0.012 0.000 1.020 7 Q CA -0.353 55.446 55.803 -0.006 0.000 0.785 7 Q CB 2.679 31.415 28.738 -0.002 0.000 1.259 7 Q HN 0.976 nan 8.270 nan 0.000 0.452 8 G N 2.384 111.178 108.800 -0.010 0.000 3.042 8 G HA2 0.691 4.651 3.960 0.000 0.000 0.278 8 G HA3 0.691 4.651 3.960 0.000 0.000 0.278 8 G C -2.813 172.082 174.900 -0.008 0.000 1.371 8 G CA -1.298 43.795 45.100 -0.012 0.000 1.009 8 G HN 0.329 nan 8.290 nan 0.000 0.523 9 P HA 0.315 nan 4.420 nan 0.000 0.285 9 P C -0.571 176.722 177.300 -0.011 0.000 1.259 9 P CA 0.035 63.129 63.100 -0.010 0.000 0.794 9 P CB 1.452 33.147 31.700 -0.008 0.000 0.940 10 T N 0.128 114.674 114.554 -0.014 0.000 2.900 10 T HA 0.526 4.876 4.350 0.000 0.000 0.295 10 T C -0.354 174.339 174.700 -0.012 0.000 1.044 10 T CA -1.076 61.016 62.100 -0.013 0.000 0.995 10 T CB 1.957 70.815 68.868 -0.017 0.000 1.072 10 T HN 0.424 nan 8.240 nan 0.000 0.473 11 R N 1.845 122.339 120.500 -0.009 0.000 2.349 11 R HA 0.599 4.939 4.340 0.000 0.000 0.299 11 R C -0.892 175.404 176.300 -0.006 0.000 1.027 11 R CA -0.828 55.267 56.100 -0.008 0.000 0.958 11 R CB 0.497 30.794 30.300 -0.006 0.000 1.047 11 R HN 0.695 nan 8.270 nan 0.000 0.468 12 L N 6.122 127.344 121.223 -0.002 0.000 2.262 12 L HA 0.349 4.689 4.340 0.000 0.000 0.288 12 L C -0.376 176.499 176.870 0.009 0.000 1.035 12 L CA -0.407 54.438 54.840 0.009 0.000 0.820 12 L CB 1.164 43.238 42.059 0.025 0.000 1.204 12 L HN 0.763 nan 8.230 nan 0.000 0.424 13 Q N 2.726 122.527 119.800 0.002 0.000 2.482 13 Q HA 0.873 5.213 4.340 0.000 0.000 0.286 13 Q C -0.389 175.602 176.000 -0.014 0.000 1.007 13 Q CA -0.528 55.272 55.803 -0.005 0.000 0.801 13 Q CB 2.982 31.713 28.738 -0.012 0.000 1.455 13 Q HN 0.603 nan 8.270 nan 0.000 0.398 14 G N 0.786 109.574 108.800 -0.020 0.000 2.217 14 G HA2 0.019 3.979 3.960 0.000 0.000 0.173 14 G HA3 0.019 3.979 3.960 0.000 0.000 0.173 14 G C -1.494 173.384 174.900 -0.038 0.000 1.324 14 G CA -0.401 44.681 45.100 -0.031 0.000 1.225 14 G HN 0.685 nan 8.290 nan 0.000 0.494 15 E N -1.483 118.684 120.200 -0.056 0.000 2.369 15 E HA 0.661 5.011 4.350 0.000 0.000 0.270 15 E C -1.450 175.077 176.600 -0.122 0.000 0.909 15 E CA -0.789 55.569 56.400 -0.069 0.000 0.775 15 E CB 3.164 32.828 29.700 -0.060 0.000 1.270 15 E HN 0.926 nan 8.360 nan 0.000 0.445 16 V N 0.897 120.719 119.914 -0.153 0.000 2.932 16 V HA 0.415 4.535 4.120 0.000 0.000 0.307 16 V C -1.488 174.498 176.094 -0.180 0.000 1.147 16 V CA -0.276 61.864 62.300 -0.266 0.000 0.951 16 V CB 2.447 33.917 31.823 -0.589 0.000 1.031 16 V HN 0.706 nan 8.190 nan 0.000 0.426 17 T N 7.642 122.099 114.554 -0.161 0.000 2.756 17 T HA 0.510 4.860 4.350 0.000 0.000 0.290 17 T C -0.129 174.527 174.700 -0.073 0.000 0.985 17 T CA -0.274 61.777 62.100 -0.082 0.000 0.955 17 T CB 0.561 69.397 68.868 -0.054 0.000 0.930 17 T HN 0.484 nan 8.240 nan 0.000 0.451 18 I N 3.379 123.932 120.570 -0.027 0.000 2.598 18 I HA 0.075 4.245 4.170 0.000 0.000 0.284 18 I C 1.210 177.337 176.117 0.017 0.000 1.140 18 I CA 0.170 61.482 61.300 0.020 0.000 1.420 18 I CB -0.113 37.916 38.000 0.047 0.000 1.387 18 I HN 0.561 nan 8.210 nan 0.000 0.553 19 S N 4.451 120.171 115.700 0.034 0.000 2.624 19 S HA 0.451 4.921 4.470 0.000 0.000 0.263 19 S C 0.691 175.290 174.600 -0.000 0.000 1.287 19 S CA -0.536 57.674 58.200 0.017 0.000 0.990 19 S CB 1.151 64.371 63.200 0.033 0.000 0.950 19 S HN 0.846 nan 8.310 nan 0.000 0.561 20 G N 0.069 108.859 108.800 -0.017 0.000 2.527 20 G HA2 0.480 4.440 3.960 0.000 0.000 0.248 20 G HA3 0.480 4.440 3.960 0.000 0.000 0.248 20 G C -0.232 174.649 174.900 -0.032 0.000 1.231 20 G CA -0.509 44.574 45.100 -0.029 0.000 0.838 20 G HN 0.888 nan 8.290 nan 0.000 0.570 21 A N 1.140 123.938 122.820 -0.037 0.000 2.444 21 A HA 0.305 4.625 4.320 0.000 0.000 0.273 21 A C 1.544 179.108 177.584 -0.035 0.000 1.136 21 A CA -0.081 51.930 52.037 -0.044 0.000 0.799 21 A CB 0.376 19.349 19.000 -0.046 0.000 1.081 21 A HN 0.879 nan 8.150 nan 0.000 0.509 22 K N 2.534 122.916 120.400 -0.029 0.000 2.103 22 K HA -0.184 4.136 4.320 0.000 0.000 0.207 22 K C 0.854 177.471 176.600 0.029 0.000 1.048 22 K CA 1.946 58.232 56.287 -0.002 0.000 0.930 22 K CB -0.081 32.422 32.500 0.004 0.000 0.716 22 K HN 0.732 nan 8.250 nan 0.000 0.444 23 N N 0.070 118.784 118.700 0.022 0.000 2.573 23 N HA -0.083 4.657 4.740 0.000 0.000 0.187 23 N C 0.955 176.476 175.510 0.019 0.000 1.107 23 N CA 1.043 54.129 53.050 0.060 0.000 0.918 23 N CB 0.265 38.776 38.487 0.040 0.000 0.966 23 N HN 0.364 nan 8.380 nan 0.000 0.448 24 A N -0.355 122.450 122.820 -0.026 0.000 2.070 24 A HA 0.471 4.791 4.320 0.000 0.000 0.202 24 A C 2.128 179.648 177.584 -0.107 0.000 1.277 24 A CA 0.651 52.645 52.037 -0.072 0.000 0.872 24 A CB -0.209 18.761 19.000 -0.051 0.000 0.933 24 A HN 0.177 nan 8.150 nan 0.000 0.475 25 A N 0.486 123.261 122.820 -0.075 0.000 1.873 25 A HA 0.004 4.324 4.320 0.000 0.000 0.215 25 A C 2.089 179.616 177.584 -0.096 0.000 1.186 25 A CA 1.421 53.394 52.037 -0.107 0.000 0.616 25 A CB -0.671 18.283 19.000 -0.076 0.000 0.823 25 A HN 0.430 nan 8.150 nan 0.000 0.442 26 L N 0.008 121.243 121.223 0.020 0.000 1.970 26 L HA -0.135 4.205 4.340 0.000 0.000 0.212 26 L C -0.240 176.727 176.870 0.163 0.000 1.071 26 L CA 1.953 56.901 54.840 0.179 0.000 0.751 26 L CB -1.680 40.622 42.059 0.404 0.000 0.889 26 L HN 0.295 nan 8.230 nan 0.000 0.432 27 P HA -0.176 nan 4.420 nan 0.000 0.220 27 P C 1.786 178.916 177.300 -0.284 0.000 1.148 27 P CA 1.632 64.409 63.100 -0.538 0.000 0.803 27 P CB 0.048 31.145 31.700 -1.006 0.000 0.782 28 I N -0.845 119.539 120.570 -0.310 0.000 2.286 28 I HA -0.176 3.994 4.170 0.000 0.000 0.245 28 I C 2.618 178.478 176.117 -0.428 0.000 1.104 28 I CA 0.902 61.891 61.300 -0.519 0.000 1.397 28 I CB -0.511 37.031 38.000 -0.765 0.000 1.072 28 I HN -0.174 nan 8.210 nan 0.000 0.417 29 L N -0.337 120.703 121.223 -0.306 0.000 2.012 29 L HA -0.245 4.095 4.340 0.000 0.000 0.210 29 L C 2.485 179.212 176.870 -0.239 0.000 1.073 29 L CA 1.708 56.370 54.840 -0.297 0.000 0.748 29 L CB -0.674 41.170 42.059 -0.357 0.000 0.891 29 L HN 0.137 nan 8.230 nan 0.000 0.431 30 F N -0.216 119.726 119.950 -0.014 0.000 2.171 30 F HA -0.191 4.336 4.527 0.000 0.000 0.300 30 F C 2.602 178.441 175.800 0.066 0.000 1.090 30 F CA 1.068 59.104 58.000 0.059 0.000 1.293 30 F CB -0.596 38.481 39.000 0.128 0.000 1.013 30 F HN 0.015 nan 8.300 nan 0.000 0.486 31 A N 0.063 122.992 122.820 0.181 0.000 2.019 31 A HA -0.047 4.273 4.320 0.000 0.000 0.219 31 A C 2.332 180.085 177.584 0.282 0.000 1.164 31 A CA 1.339 53.501 52.037 0.207 0.000 0.644 31 A CB -1.157 17.975 19.000 0.220 0.000 0.805 31 A HN 0.302 nan 8.150 nan 0.000 0.449 32 A N -0.265 122.716 122.820 0.269 0.000 2.076 32 A HA -0.053 4.267 4.320 0.000 0.000 0.220 32 A C 1.972 179.668 177.584 0.186 0.000 1.160 32 A CA 1.276 53.480 52.037 0.278 0.000 0.653 32 A CB -0.583 18.512 19.000 0.157 0.000 0.801 32 A HN 0.504 nan 8.150 nan 0.000 0.455 33 L N -0.896 120.437 121.223 0.184 0.000 2.353 33 L HA -0.144 4.196 4.340 0.000 0.000 0.220 33 L C 2.056 179.060 176.870 0.224 0.000 1.133 33 L CA 0.696 55.668 54.840 0.221 0.000 0.798 33 L CB -0.279 41.942 42.059 0.270 0.000 0.922 33 L HN 0.431 nan 8.230 nan 0.000 0.445 34 L N -0.627 120.689 121.223 0.155 0.000 2.418 34 L HA 0.085 4.425 4.340 0.000 0.000 0.218 34 L C 1.342 178.229 176.870 0.029 0.000 1.125 34 L CA -0.297 54.586 54.840 0.072 0.000 0.835 34 L CB -0.338 41.745 42.059 0.040 0.000 0.953 34 L HN 0.098 nan 8.230 nan 0.000 0.454 35 A N 0.656 123.511 122.820 0.058 0.000 2.396 35 A HA 0.111 4.431 4.320 0.000 0.000 0.279 35 A C 1.060 178.675 177.584 0.050 0.000 1.165 35 A CA -0.276 51.779 52.037 0.029 0.000 0.824 35 A CB 0.050 19.079 19.000 0.047 0.000 1.100 35 A HN 0.330 nan 8.150 nan 0.000 0.516 36 E N 1.893 122.105 120.200 0.019 0.000 2.427 36 E HA -0.036 4.314 4.350 0.000 0.000 0.196 36 E C -0.103 176.524 176.600 0.045 0.000 1.028 36 E CA 0.658 57.077 56.400 0.033 0.000 0.864 36 E CB 0.337 30.037 29.700 0.001 0.000 0.813 36 E HN 0.833 nan 8.360 nan 0.000 0.514 37 E N 0.576 120.800 120.200 0.040 0.000 2.336 37 E HA 0.291 4.641 4.350 0.000 0.000 0.267 37 E C -2.703 173.936 176.600 0.066 0.000 0.906 37 E CA -2.702 53.726 56.400 0.047 0.000 0.781 37 E CB 1.826 31.544 29.700 0.031 0.000 1.261 37 E HN -0.200 nan 8.360 nan 0.000 0.436 38 P HA -0.123 nan 4.420 nan 0.000 0.263 38 P C -1.167 176.206 177.300 0.122 0.000 1.162 38 P CA 0.489 63.654 63.100 0.108 0.000 0.758 38 P CB 0.362 32.126 31.700 0.107 0.000 0.773 39 V N 3.010 123.014 119.914 0.151 0.000 2.789 39 V HA 0.378 4.498 4.120 0.000 0.000 0.311 39 V C -0.107 176.067 176.094 0.133 0.000 1.073 39 V CA -0.479 61.914 62.300 0.155 0.000 0.921 39 V CB 2.158 34.093 31.823 0.187 0.000 1.009 39 V HN 0.474 nan 8.190 nan 0.000 0.426 40 E N 3.998 124.249 120.200 0.086 0.000 2.185 40 E HA 0.540 4.890 4.350 0.000 0.000 0.261 40 E C -1.496 175.036 176.600 -0.113 0.000 0.879 40 E CA -0.548 55.776 56.400 -0.126 0.000 0.756 40 E CB 1.454 31.093 29.700 -0.102 0.000 1.152 40 E HN 0.658 nan 8.360 nan 0.000 0.416 41 I N 4.822 125.257 120.570 -0.226 0.000 2.307 41 I HA 0.173 4.343 4.170 0.000 0.000 0.289 41 I C 0.185 176.146 176.117 -0.260 0.000 1.021 41 I CA -0.517 60.684 61.300 -0.163 0.000 1.224 41 I CB 1.302 39.182 38.000 -0.199 0.000 1.376 41 I HN 0.391 nan 8.210 nan 0.000 0.470 42 Q N 4.308 123.996 119.800 -0.187 0.000 2.205 42 Q HA 0.329 4.669 4.340 0.000 0.000 0.249 42 Q C 0.212 176.125 176.000 -0.145 0.000 0.948 42 Q CA -0.814 54.870 55.803 -0.197 0.000 0.895 42 Q CB 0.904 29.549 28.738 -0.153 0.000 1.249 42 Q HN 0.571 nan 8.270 nan 0.000 0.458 43 N N -0.561 118.063 118.700 -0.128 0.000 2.783 43 N HA -0.156 4.584 4.740 0.000 0.000 0.247 43 N C -1.789 173.670 175.510 -0.085 0.000 1.089 43 N CA 0.264 53.260 53.050 -0.089 0.000 0.690 43 N CB -0.957 37.483 38.487 -0.078 0.000 0.991 43 N HN 0.359 nan 8.380 nan 0.000 0.552 44 V N 1.717 121.569 119.914 -0.103 0.000 2.383 44 V HA 0.475 4.595 4.120 0.000 0.000 0.275 44 V C -1.375 174.684 176.094 -0.058 0.000 1.036 44 V CA -1.111 61.134 62.300 -0.090 0.000 0.889 44 V CB 1.369 33.119 31.823 -0.121 0.000 0.985 44 V HN 0.200 nan 8.190 nan 0.000 0.459 45 P HA 0.217 nan 4.420 nan 0.000 0.274 45 P C -0.867 176.431 177.300 -0.004 0.000 1.246 45 P CA -0.606 62.486 63.100 -0.012 0.000 0.795 45 P CB 0.999 32.697 31.700 -0.004 0.000 1.006 46 K N 2.014 122.422 120.400 0.014 0.000 2.206 46 K HA 0.436 4.756 4.320 0.000 0.000 0.268 46 K C -0.280 176.340 176.600 0.033 0.000 1.111 46 K CA -0.201 56.098 56.287 0.020 0.000 0.955 46 K CB -0.044 32.473 32.500 0.028 0.000 1.406 46 K HN 0.417 nan 8.250 nan 0.000 0.427 47 L N 1.369 122.609 121.223 0.027 0.000 2.350 47 L HA 0.318 4.658 4.340 0.000 0.000 0.260 47 L C 1.448 178.339 176.870 0.033 0.000 1.015 47 L CA -0.885 53.978 54.840 0.039 0.000 0.821 47 L CB 1.793 43.876 42.059 0.040 0.000 1.370 47 L HN 0.405 nan 8.230 nan 0.000 0.416 48 K N 0.580 121.004 120.400 0.040 0.000 2.034 48 K HA -0.244 4.076 4.320 0.000 0.000 0.214 48 K C 0.969 177.587 176.600 0.031 0.000 1.051 48 K CA 2.447 58.753 56.287 0.032 0.000 0.931 48 K CB 0.090 32.611 32.500 0.036 0.000 0.715 48 K HN 0.675 nan 8.250 nan 0.000 0.446 49 D N 0.552 120.977 120.400 0.042 0.000 2.182 49 D HA -0.156 4.484 4.640 0.000 0.000 0.201 49 D C 1.865 178.193 176.300 0.046 0.000 0.986 49 D CA 0.864 54.897 54.000 0.054 0.000 0.847 49 D CB -0.062 40.782 40.800 0.073 0.000 0.942 49 D HN 0.254 nan 8.370 nan 0.000 0.467 50 I N 1.177 121.762 120.570 0.025 0.000 2.252 50 I HA -0.178 3.992 4.170 0.000 0.000 0.245 50 I C 1.783 177.892 176.117 -0.013 0.000 1.102 50 I CA 1.121 62.418 61.300 -0.004 0.000 1.385 50 I CB -0.909 37.083 38.000 -0.014 0.000 1.064 50 I HN -0.000 nan 8.210 nan 0.000 0.414 51 D N 0.867 121.267 120.400 0.001 0.000 2.097 51 D HA -0.145 4.495 4.640 0.000 0.000 0.195 51 D C 2.114 178.412 176.300 -0.003 0.000 0.989 51 D CA 1.893 55.893 54.000 -0.001 0.000 0.827 51 D CB -0.215 40.588 40.800 0.006 0.000 0.966 51 D HN 0.279 nan 8.370 nan 0.000 0.456 52 T N 0.661 115.220 114.554 0.008 0.000 2.665 52 T HA -0.146 4.204 4.350 0.000 0.000 0.268 52 T C 2.054 176.765 174.700 0.019 0.000 1.035 52 T CA 1.848 63.958 62.100 0.015 0.000 1.151 52 T CB -0.586 68.300 68.868 0.030 0.000 0.862 52 T HN 0.151 nan 8.240 nan 0.000 0.438 53 T N 2.045 116.605 114.554 0.011 0.000 2.746 53 T HA 0.001 4.351 4.350 0.000 0.000 0.267 53 T C 2.069 176.698 174.700 -0.119 0.000 1.039 53 T CA 1.113 63.175 62.100 -0.063 0.000 1.142 53 T CB -0.356 68.404 68.868 -0.180 0.000 0.866 53 T HN 0.321 nan 8.240 nan 0.000 0.444 54 M N 0.622 120.172 119.600 -0.084 0.000 2.065 54 M HA -0.120 4.360 4.480 0.000 0.000 0.259 54 M C 2.367 178.643 176.300 -0.041 0.000 1.069 54 M CA 1.776 57.036 55.300 -0.066 0.000 1.110 54 M CB -0.362 32.216 32.600 -0.036 0.000 1.328 54 M HN 0.111 nan 8.290 nan 0.000 0.405 55 K N 0.316 120.702 120.400 -0.023 0.000 2.097 55 K HA -0.135 4.185 4.320 0.000 0.000 0.206 55 K C 1.928 178.522 176.600 -0.011 0.000 1.049 55 K CA 1.103 57.381 56.287 -0.015 0.000 0.933 55 K CB -0.291 32.203 32.500 -0.010 0.000 0.717 55 K HN 0.330 nan 8.250 nan 0.000 0.442 56 L N 1.073 122.295 121.223 -0.001 0.000 2.005 56 L HA -0.185 4.155 4.340 0.000 0.000 0.207 56 L C 2.088 178.966 176.870 0.012 0.000 1.072 56 L CA 1.241 56.099 54.840 0.030 0.000 0.744 56 L CB -0.155 41.967 42.059 0.104 0.000 0.895 56 L HN 0.198 nan 8.230 nan 0.000 0.433 57 L N -0.844 120.361 121.223 -0.030 0.000 2.042 57 L HA -0.243 4.097 4.340 0.000 0.000 0.210 57 L C 2.508 179.360 176.870 -0.031 0.000 1.076 57 L CA 1.774 56.592 54.840 -0.038 0.000 0.749 57 L CB -1.091 40.913 42.059 -0.092 0.000 0.893 57 L HN 0.311 nan 8.230 nan 0.000 0.432 58 T N -0.961 113.575 114.554 -0.030 0.000 2.684 58 T HA -0.290 4.060 4.350 0.000 0.000 0.267 58 T C 1.812 176.488 174.700 -0.041 0.000 1.036 58 T CA 1.741 63.824 62.100 -0.028 0.000 1.148 58 T CB -0.225 68.631 68.868 -0.020 0.000 0.863 58 T HN 0.268 nan 8.240 nan 0.000 0.436 59 Q N 0.946 120.724 119.800 -0.037 0.000 2.234 59 Q HA -0.019 4.321 4.340 0.000 0.000 0.206 59 Q C 1.731 177.681 176.000 -0.082 0.000 0.980 59 Q CA 1.403 57.177 55.803 -0.048 0.000 0.869 59 Q CB -0.696 28.024 28.738 -0.029 0.000 0.912 59 Q HN 0.552 nan 8.270 nan 0.000 0.436 60 L N -1.628 119.543 121.223 -0.087 0.000 2.558 60 L HA 0.304 4.644 4.340 0.000 0.000 0.225 60 L C 1.213 177.957 176.870 -0.209 0.000 1.128 60 L CA 0.403 55.148 54.840 -0.159 0.000 0.868 60 L CB -0.016 41.978 42.059 -0.109 0.000 1.006 60 L HN 0.484 nan 8.230 nan 0.000 0.454 61 G N -0.274 108.446 108.800 -0.133 0.000 2.168 61 G HA2 -0.208 3.752 3.960 0.000 0.000 0.197 61 G HA3 -0.208 3.752 3.960 0.000 0.000 0.197 61 G C 0.214 175.077 174.900 -0.061 0.000 0.997 61 G CA -0.083 44.947 45.100 -0.117 0.000 0.658 61 G HN 0.216 nan 8.290 nan 0.000 0.513 62 T N 1.494 116.024 114.554 -0.040 0.000 2.897 62 T HA 0.495 4.845 4.350 0.000 0.000 0.294 62 T C 0.354 175.058 174.700 0.006 0.000 1.004 62 T CA -0.006 62.094 62.100 0.000 0.000 1.106 62 T CB 1.378 70.251 68.868 0.008 0.000 0.949 62 T HN 0.327 nan 8.240 nan 0.000 0.520 63 K N 2.184 122.600 120.400 0.026 0.000 2.248 63 K HA 0.592 4.912 4.320 0.000 0.000 0.281 63 K C -0.962 175.668 176.600 0.050 0.000 1.054 63 K CA -0.613 55.692 56.287 0.031 0.000 0.903 63 K CB 1.094 33.615 32.500 0.035 0.000 1.077 63 K HN 0.258 nan 8.250 nan 0.000 0.474 64 V N 2.812 122.754 119.914 0.046 0.000 2.841 64 V HA 0.388 4.508 4.120 0.000 0.000 0.310 64 V C -0.774 175.372 176.094 0.087 0.000 1.090 64 V CA -0.881 61.459 62.300 0.067 0.000 0.930 64 V CB 1.969 33.807 31.823 0.026 0.000 1.014 64 V HN 0.948 nan 8.190 nan 0.000 0.425 65 E N 3.736 124.030 120.200 0.157 0.000 2.390 65 E HA 0.786 5.136 4.350 0.000 0.000 0.280 65 E C -1.200 175.598 176.600 0.331 0.000 0.992 65 E CA -1.282 55.231 56.400 0.189 0.000 0.790 65 E CB 2.921 32.707 29.700 0.143 0.000 1.248 65 E HN 0.744 nan 8.360 nan 0.000 0.447 66 R N 0.193 120.861 120.500 0.280 0.000 2.846 66 R HA 0.430 4.770 4.340 0.000 0.000 0.263 66 R C -0.603 175.893 176.300 0.326 0.000 1.080 66 R CA -0.416 55.859 56.100 0.292 0.000 0.961 66 R CB 0.575 30.931 30.300 0.092 0.000 1.231 66 R HN 0.541 nan 8.270 nan 0.000 0.465 67 D N 0.269 120.830 120.400 0.269 0.000 2.099 67 D HA 0.054 4.694 4.640 0.000 0.000 0.278 67 D C 1.439 177.805 176.300 0.111 0.000 1.140 67 D CA 0.959 55.089 54.000 0.215 0.000 0.894 67 D CB -1.050 39.873 40.800 0.205 0.000 0.945 67 D HN 0.630 nan 8.370 nan 0.000 0.338 68 G N -1.106 107.712 108.800 0.031 0.000 2.838 68 G HA2 0.182 4.142 3.960 0.000 0.000 0.210 68 G HA3 0.182 4.142 3.960 0.000 0.000 0.210 68 G C 0.429 175.238 174.900 -0.153 0.000 1.153 68 G CA 0.120 45.195 45.100 -0.041 0.000 0.778 68 G HN 0.342 nan 8.290 nan 0.000 0.539 69 S N -1.132 114.381 115.700 -0.312 0.000 2.718 69 S HA 0.663 5.133 4.470 0.000 0.000 0.300 69 S C -0.843 173.350 174.600 -0.679 0.000 1.117 69 S CA -0.481 57.337 58.200 -0.638 0.000 1.002 69 S CB 2.455 64.995 63.200 -1.099 0.000 1.092 69 S HN -0.068 nan 8.310 nan 0.000 0.542 70 V N 1.935 121.477 119.914 -0.619 0.000 2.444 70 V HA 0.361 4.481 4.120 0.000 0.000 0.294 70 V C -1.076 174.800 176.094 -0.363 0.000 1.022 70 V CA -0.610 61.497 62.300 -0.322 0.000 0.850 70 V CB 1.211 32.929 31.823 -0.174 0.000 0.992 70 V HN 0.779 nan 8.190 nan 0.000 0.426 71 W N 5.537 126.838 121.300 0.002 0.000 2.390 71 W HA 0.585 5.245 4.660 -0.000 0.000 0.312 71 W C -0.708 175.818 176.519 0.012 0.000 1.123 71 W CA -0.600 56.754 57.345 0.015 0.000 1.202 71 W CB 1.657 31.126 29.460 0.014 0.000 1.251 71 W HN 0.282 nan 8.180 nan 0.000 0.511 72 I N 3.055 123.735 120.570 0.183 0.000 2.509 72 I HA 0.149 4.319 4.170 0.000 0.000 0.293 72 I C -0.620 175.575 176.117 0.131 0.000 1.020 72 I CA -0.596 60.777 61.300 0.123 0.000 1.088 72 I CB 1.897 39.942 38.000 0.074 0.000 1.267 72 I HN 0.284 nan 8.210 nan 0.000 0.430 73 D N 4.926 125.389 120.400 0.106 0.000 2.389 73 D HA 0.520 5.160 4.640 0.000 0.000 0.256 73 D C 0.093 176.446 176.300 0.088 0.000 1.239 73 D CA -0.305 53.753 54.000 0.096 0.000 0.925 73 D CB 1.645 42.495 40.800 0.083 0.000 1.145 73 D HN 0.599 nan 8.370 nan 0.000 0.542 74 A N 2.393 125.276 122.820 0.106 0.000 2.379 74 A HA 0.117 4.437 4.320 0.000 0.000 0.236 74 A C 1.731 179.415 177.584 0.167 0.000 1.272 74 A CA 0.413 52.530 52.037 0.133 0.000 0.886 74 A CB -0.237 18.863 19.000 0.166 0.000 0.962 74 A HN 0.468 nan 8.150 nan 0.000 0.504 75 S N 0.327 116.102 115.700 0.126 0.000 2.500 75 S HA -0.080 4.390 4.470 0.000 0.000 0.239 75 S C 0.874 175.559 174.600 0.142 0.000 0.989 75 S CA 1.131 59.407 58.200 0.127 0.000 0.951 75 S CB -0.348 62.903 63.200 0.085 0.000 0.759 75 S HN 0.580 nan 8.310 nan 0.000 0.523 76 N N 1.020 119.788 118.700 0.114 0.000 2.235 76 N HA 0.225 4.965 4.740 0.000 0.000 0.231 76 N C -0.712 174.816 175.510 0.029 0.000 1.177 76 N CA -0.059 53.039 53.050 0.080 0.000 0.874 76 N CB 1.189 39.700 38.487 0.040 0.000 1.097 76 N HN 0.201 nan 8.380 nan 0.000 0.518 77 V N 3.009 122.947 119.914 0.040 0.000 2.584 77 V HA -0.117 4.003 4.120 0.000 0.000 0.303 77 V C 0.988 176.859 176.094 -0.371 0.000 1.035 77 V CA 0.830 63.012 62.300 -0.196 0.000 1.172 77 V CB 0.128 31.788 31.823 -0.271 0.000 0.896 77 V HN 0.542 nan 8.190 nan 0.000 0.486 78 N N 1.949 120.336 118.700 -0.522 0.000 2.082 78 N HA 0.102 4.842 4.740 0.000 0.000 0.228 78 N C -0.212 174.730 175.510 -0.947 0.000 1.341 78 N CA -0.394 52.320 53.050 -0.560 0.000 0.873 78 N CB 0.189 38.540 38.487 -0.226 0.000 1.137 78 N HN 0.588 nan 8.380 nan 0.000 0.505 79 N N 0.172 118.243 118.700 -1.048 0.000 2.354 79 N HA 0.342 5.082 4.740 0.000 0.000 0.287 79 N C -1.564 173.350 175.510 -0.993 0.000 1.016 79 N CA -0.773 51.762 53.050 -0.858 0.000 0.871 79 N CB 0.786 39.039 38.487 -0.390 0.000 1.299 79 N HN 0.053 nan 8.380 nan 0.000 0.482 80 F N 1.041 120.919 119.950 -0.120 0.000 2.837 80 F HA 0.402 4.929 4.527 0.000 0.000 0.298 80 F C 0.708 176.484 175.800 -0.040 0.000 1.161 80 F CA -0.555 57.390 58.000 -0.092 0.000 1.353 80 F CB 0.190 39.143 39.000 -0.078 0.000 0.951 80 F HN 0.316 nan 8.300 nan 0.000 0.508 81 S N 1.064 116.776 115.700 0.020 0.000 2.614 81 S HA 0.789 5.259 4.470 0.000 0.000 0.288 81 S C -0.628 173.977 174.600 0.008 0.000 1.137 81 S CA -0.525 57.689 58.200 0.023 0.000 0.992 81 S CB 0.962 64.156 63.200 -0.009 0.000 1.026 81 S HN 0.210 nan 8.310 nan 0.000 0.486 82 A N 6.919 129.761 122.820 0.036 0.000 2.316 82 A HA 0.635 4.955 4.320 0.000 0.000 0.311 82 A C -2.330 175.276 177.584 0.037 0.000 1.339 82 A CA -1.532 50.529 52.037 0.040 0.000 0.960 82 A CB -0.121 18.918 19.000 0.063 0.000 1.152 82 A HN 0.666 nan 8.150 nan 0.000 0.547 83 P HA -0.063 nan 4.420 nan 0.000 0.272 83 P C 0.330 177.679 177.300 0.081 0.000 1.230 83 P CA -0.003 63.129 63.100 0.053 0.000 0.788 83 P CB 0.568 32.288 31.700 0.034 0.000 0.949 84 Y N 2.376 122.683 120.300 0.010 0.000 2.207 84 Y HA -0.250 4.300 4.550 -0.000 0.000 0.287 84 Y C 1.936 177.843 175.900 0.012 0.000 1.156 84 Y CA 2.457 60.567 58.100 0.017 0.000 1.182 84 Y CB -0.605 37.869 38.460 0.022 0.000 0.979 84 Y HN 0.349 nan 8.280 nan 0.000 0.521 85 D N -0.328 120.053 120.400 -0.032 0.000 2.310 85 D HA -0.167 4.473 4.640 0.000 0.000 0.212 85 D C 1.773 177.989 176.300 -0.140 0.000 0.965 85 D CA 1.045 54.978 54.000 -0.112 0.000 0.879 85 D CB -0.406 40.412 40.800 0.029 0.000 0.921 85 D HN 0.478 nan 8.370 nan 0.000 0.510 86 L N 0.599 121.760 121.223 -0.104 0.000 2.463 86 L HA 0.030 4.370 4.340 0.000 0.000 0.219 86 L C 2.288 179.110 176.870 -0.080 0.000 1.088 86 L CA 0.220 55.020 54.840 -0.067 0.000 0.849 86 L CB 0.429 42.477 42.059 -0.019 0.000 1.012 86 L HN 0.001 nan 8.230 nan 0.000 0.468 87 V N -3.079 116.754 119.914 -0.136 0.000 3.621 87 V HA 0.000 4.120 4.120 0.000 0.000 0.263 87 V C 2.190 178.161 176.094 -0.205 0.000 1.272 87 V CA 0.402 62.631 62.300 -0.119 0.000 1.080 87 V CB -0.192 31.592 31.823 -0.065 0.000 0.816 87 V HN 0.424 nan 8.190 nan 0.000 0.451 88 K N 2.673 122.819 120.400 -0.424 0.000 2.218 88 K HA -0.192 4.128 4.320 0.000 0.000 0.205 88 K C 1.751 178.228 176.600 -0.204 0.000 1.046 88 K CA 2.289 58.294 56.287 -0.470 0.000 0.933 88 K CB -1.016 30.932 32.500 -0.921 0.000 0.728 88 K HN 0.655 nan 8.250 nan 0.000 0.454 89 T N -2.392 112.074 114.554 -0.147 0.000 3.060 89 T HA 0.172 4.522 4.350 0.000 0.000 0.249 89 T C 0.585 175.259 174.700 -0.043 0.000 1.079 89 T CA -0.375 61.682 62.100 -0.073 0.000 1.013 89 T CB 0.056 68.893 68.868 -0.052 0.000 0.975 89 T HN 0.269 nan 8.240 nan 0.000 0.518 90 M N 1.416 120.984 119.600 -0.054 0.000 2.122 90 M HA 0.443 4.923 4.480 0.000 0.000 0.269 90 M C 0.212 176.461 176.300 -0.084 0.000 0.954 90 M CA -0.902 54.376 55.300 -0.038 0.000 0.998 90 M CB 1.390 33.997 32.600 0.012 0.000 1.755 90 M HN -0.224 nan 8.290 nan 0.000 0.459 91 R N 1.943 122.377 120.500 -0.110 0.000 2.159 91 R HA -0.050 4.290 4.340 0.000 0.000 0.237 91 R C 1.594 177.704 176.300 -0.316 0.000 1.131 91 R CA 1.529 57.521 56.100 -0.179 0.000 0.982 91 R CB -0.837 29.368 30.300 -0.158 0.000 0.868 91 R HN 0.821 nan 8.270 nan 0.000 0.453 92 A N 1.313 123.945 122.820 -0.313 0.000 2.178 92 A HA -0.110 4.210 4.320 0.000 0.000 0.218 92 A C 2.041 179.301 177.584 -0.540 0.000 1.157 92 A CA 1.363 53.086 52.037 -0.523 0.000 0.689 92 A CB -0.475 18.403 19.000 -0.204 0.000 0.787 92 A HN 0.416 nan 8.150 nan 0.000 0.465 93 S N -0.147 115.350 115.700 -0.340 0.000 2.500 93 S HA -0.144 4.326 4.470 0.000 0.000 0.239 93 S C 1.565 175.878 174.600 -0.478 0.000 0.989 93 S CA 1.035 59.016 58.200 -0.365 0.000 0.951 93 S CB -0.546 62.608 63.200 -0.075 0.000 0.759 93 S HN 0.470 nan 8.310 nan 0.000 0.523 94 I N 1.202 121.460 120.570 -0.520 0.000 2.454 94 I HA 0.000 4.170 4.170 0.000 0.000 0.254 94 I C 1.496 177.349 176.117 -0.439 0.000 1.156 94 I CA 0.268 61.268 61.300 -0.500 0.000 1.433 94 I CB -0.864 36.712 38.000 -0.707 0.000 1.082 94 I HN 0.350 nan 8.210 nan 0.000 0.432 95 W N 0.695 121.632 121.300 -0.605 0.000 2.848 95 W HA 0.048 4.708 4.660 0.000 0.000 0.241 95 W C 2.282 178.577 176.519 -0.373 0.000 1.289 95 W CA 0.790 57.841 57.345 -0.489 0.000 1.396 95 W CB -1.210 27.953 29.460 -0.495 0.000 1.138 95 W HN 0.324 nan 8.180 nan 0.000 0.677 96 A N -0.580 122.115 122.820 -0.208 0.000 2.072 96 A HA -0.034 4.286 4.320 0.000 0.000 0.216 96 A C 1.933 179.608 177.584 0.151 0.000 1.156 96 A CA 0.594 52.721 52.037 0.151 0.000 0.701 96 A CB -0.464 18.669 19.000 0.220 0.000 0.816 96 A HN 0.117 nan 8.150 nan 0.000 0.458 97 L N 0.290 121.557 121.223 0.073 0.000 1.970 97 L HA -0.058 4.282 4.340 0.000 0.000 0.212 97 L C 2.478 179.427 176.870 0.131 0.000 1.071 97 L CA 2.382 57.279 54.840 0.094 0.000 0.751 97 L CB -1.186 40.901 42.059 0.046 0.000 0.889 97 L HN 0.319 nan 8.230 nan 0.000 0.432 98 G N -0.743 108.144 108.800 0.146 0.000 2.459 98 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 98 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 98 G C -0.651 174.335 174.900 0.144 0.000 1.183 98 G CA 0.983 46.170 45.100 0.145 0.000 0.776 98 G HN 0.369 nan 8.290 nan 0.000 0.552 99 P HA -0.023 nan 4.420 nan 0.000 0.216 99 P C 2.127 179.571 177.300 0.239 0.000 1.153 99 P CA 0.626 63.840 63.100 0.189 0.000 0.848 99 P CB -0.077 31.761 31.700 0.230 0.000 0.787 100 L N -1.001 120.393 121.223 0.285 0.000 1.970 100 L HA -0.161 4.179 4.340 0.000 0.000 0.212 100 L C 2.459 179.493 176.870 0.272 0.000 1.071 100 L CA 1.549 56.616 54.840 0.379 0.000 0.751 100 L CB -1.253 40.992 42.059 0.311 0.000 0.889 100 L HN -0.095 nan 8.230 nan 0.000 0.432 101 V N -0.133 119.874 119.914 0.155 0.000 2.427 101 V HA -0.221 3.899 4.120 0.000 0.000 0.248 101 V C 2.529 178.653 176.094 0.049 0.000 1.051 101 V CA 1.793 64.141 62.300 0.079 0.000 1.048 101 V CB -0.082 31.779 31.823 0.063 0.000 0.666 101 V HN 0.444 nan 8.190 nan 0.000 0.456 102 A N -0.352 122.503 122.820 0.059 0.000 2.067 102 A HA -0.150 4.170 4.320 0.000 0.000 0.219 102 A C 2.413 179.972 177.584 -0.040 0.000 1.158 102 A CA 1.822 53.868 52.037 0.015 0.000 0.661 102 A CB -0.413 18.605 19.000 0.029 0.000 0.801 102 A HN 0.606 nan 8.150 nan 0.000 0.452 103 R N -2.687 117.775 120.500 -0.063 0.000 2.257 103 R HA 0.219 4.559 4.340 0.000 0.000 0.195 103 R C 0.733 176.729 176.300 -0.507 0.000 0.921 103 R CA 0.455 56.382 56.100 -0.288 0.000 1.069 103 R CB 0.158 30.234 30.300 -0.373 0.000 1.115 103 R HN 0.431 nan 8.270 nan 0.000 0.571 104 F N -0.680 119.239 119.950 -0.050 0.000 2.720 104 F HA 0.392 4.919 4.527 0.000 0.000 0.301 104 F C 1.378 177.015 175.800 -0.272 0.000 1.103 104 F CA 0.571 58.462 58.000 -0.182 0.000 1.291 104 F CB 1.449 40.249 39.000 -0.334 0.000 1.086 104 F HN 0.292 nan 8.300 nan 0.000 0.592 105 G N 0.938 109.708 108.800 -0.050 0.000 2.175 105 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 105 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 105 G C 0.031 174.875 174.900 -0.093 0.000 0.982 105 G CA 0.250 45.306 45.100 -0.073 0.000 0.641 105 G HN 0.513 nan 8.290 nan 0.000 0.527 106 Q N -1.398 118.323 119.800 -0.131 0.000 2.545 106 Q HA 0.597 4.937 4.340 0.000 0.000 0.273 106 Q C -0.639 175.344 176.000 -0.028 0.000 0.975 106 Q CA -0.432 55.310 55.803 -0.101 0.000 0.876 106 Q CB 1.472 30.115 28.738 -0.158 0.000 1.472 106 Q HN 1.563 nan 8.270 nan 0.000 0.389 107 G N 1.221 110.061 108.800 0.068 0.000 2.732 107 G HA2 0.497 4.457 3.960 0.000 0.000 0.296 107 G HA3 0.497 4.457 3.960 0.000 0.000 0.296 107 G C -2.186 172.784 174.900 0.117 0.000 1.448 107 G CA -0.453 44.732 45.100 0.142 0.000 0.911 107 G HN 0.551 nan 8.290 nan 0.000 0.528 108 Q N 0.592 120.463 119.800 0.118 0.000 2.268 108 Q HA 0.584 4.924 4.340 0.000 0.000 0.266 108 Q C -1.881 174.170 176.000 0.085 0.000 1.006 108 Q CA -0.635 55.225 55.803 0.095 0.000 0.824 108 Q CB 2.881 31.643 28.738 0.040 0.000 1.306 108 Q HN 0.461 nan 8.270 nan 0.000 0.424 109 V N 2.718 122.689 119.914 0.096 0.000 2.444 109 V HA 0.387 4.507 4.120 0.000 0.000 0.294 109 V C -0.000 176.167 176.094 0.121 0.000 1.022 109 V CA -0.593 61.751 62.300 0.073 0.000 0.850 109 V CB 1.614 33.446 31.823 0.015 0.000 0.992 109 V HN 0.822 nan 8.190 nan 0.000 0.426 110 S N 6.085 121.862 115.700 0.129 0.000 2.592 110 S HA 0.805 5.275 4.470 0.000 0.000 0.271 110 S C -0.814 173.888 174.600 0.169 0.000 1.326 110 S CA -0.199 58.126 58.200 0.208 0.000 1.024 110 S CB 0.597 63.934 63.200 0.229 0.000 0.921 110 S HN 0.674 nan 8.310 nan 0.000 0.527 111 L N 3.338 124.676 121.223 0.193 0.000 3.992 111 L HA 0.277 4.617 4.340 0.000 0.000 0.266 111 L C -2.557 174.379 176.870 0.111 0.000 1.014 111 L CA -1.071 53.852 54.840 0.139 0.000 1.217 111 L CB 2.366 44.444 42.059 0.032 0.000 1.997 111 L HN 0.642 nan 8.230 nan 0.000 0.604 112 P HA 0.313 nan 4.420 nan 0.000 0.270 112 P C 0.459 177.777 177.300 0.030 0.000 1.223 112 P CA 1.225 64.368 63.100 0.072 0.000 0.785 112 P CB 1.617 33.382 31.700 0.108 0.000 0.923 113 G N 0.683 109.485 108.800 0.004 0.000 2.848 113 G HA2 0.179 4.139 3.960 0.000 0.000 0.246 113 G HA3 0.179 4.139 3.960 0.000 0.000 0.246 113 G C 0.321 175.209 174.900 -0.021 0.000 1.374 113 G CA 0.363 45.459 45.100 -0.006 0.000 0.982 113 G HN 1.087 nan 8.290 nan 0.000 0.563 117 I N 1.072 121.638 120.570 -0.007 0.000 2.353 117 I HA -0.034 4.136 4.170 0.000 0.000 0.248 117 I C 1.826 177.940 176.117 -0.005 0.000 1.119 117 I CA 1.576 62.873 61.300 -0.005 0.000 1.417 117 I CB -0.237 37.760 38.000 -0.005 0.000 1.078 117 I HN 0.797 nan 8.210 nan 0.000 0.421 118 G N 0.436 109.234 108.800 -0.005 0.000 2.606 118 G HA2 0.436 4.396 3.960 0.000 0.000 0.252 118 G HA3 0.436 4.396 3.960 0.000 0.000 0.252 118 G C -0.009 174.888 174.900 -0.005 0.000 1.206 118 G CA -0.078 45.020 45.100 -0.005 0.000 0.861 118 G HN 0.369 nan 8.290 nan 0.000 0.561 119 A N 0.949 123.765 122.820 -0.007 0.000 2.561 119 A HA 0.453 4.773 4.320 0.000 0.000 0.234 119 A C 0.578 178.160 177.584 -0.003 0.000 1.055 119 A CA 0.426 52.458 52.037 -0.008 0.000 0.756 119 A CB 0.177 19.169 19.000 -0.014 0.000 0.986 119 A HN 0.522 nan 8.150 nan 0.000 0.505 120 R N 2.264 122.764 120.500 0.000 0.000 2.538 120 R HA 0.324 4.664 4.340 0.000 0.000 0.292 120 R C -2.434 173.877 176.300 0.019 0.000 1.008 120 R CA -1.973 54.131 56.100 0.007 0.000 0.896 120 R CB 1.477 31.780 30.300 0.006 0.000 1.187 120 R HN 0.404 nan 8.270 nan 0.000 0.440 121 P HA -0.220 nan 4.420 nan 0.000 0.218 121 P C 1.350 178.736 177.300 0.144 0.000 1.154 121 P CA 0.877 64.008 63.100 0.053 0.000 0.872 121 P CB 0.394 32.114 31.700 0.034 0.000 0.790 122 V N 0.055 120.041 119.914 0.119 0.000 2.568 122 V HA -0.258 3.862 4.120 0.000 0.000 0.253 122 V C 1.590 177.779 176.094 0.158 0.000 1.072 122 V CA 2.182 64.574 62.300 0.154 0.000 1.084 122 V CB -1.120 30.720 31.823 0.027 0.000 0.676 122 V HN 0.061 nan 8.190 nan 0.000 0.469 123 D N 0.197 120.652 120.400 0.092 0.000 2.123 123 D HA -0.186 4.454 4.640 0.000 0.000 0.196 123 D C 2.016 178.375 176.300 0.098 0.000 0.992 123 D CA 1.874 55.922 54.000 0.080 0.000 0.833 123 D CB -0.323 40.499 40.800 0.038 0.000 0.954 123 D HN 0.485 nan 8.370 nan 0.000 0.455 124 L N 0.114 121.357 121.223 0.033 0.000 2.141 124 L HA -0.131 4.209 4.340 0.000 0.000 0.209 124 L C 2.471 179.345 176.870 0.007 0.000 1.094 124 L CA 0.928 55.748 54.840 -0.033 0.000 0.763 124 L CB -0.584 41.389 42.059 -0.144 0.000 0.908 124 L HN 0.153 nan 8.230 nan 0.000 0.437 125 H N 0.208 119.323 119.070 0.075 0.000 2.326 125 H HA -0.061 4.495 4.556 0.000 0.000 0.301 125 H C 2.498 177.886 175.328 0.101 0.000 1.081 125 H CA 1.697 57.796 56.048 0.084 0.000 1.334 125 H CB 0.053 29.839 29.762 0.039 0.000 1.385 125 H HN 0.312 nan 8.280 nan 0.000 0.504 126 I N 0.334 121.039 120.570 0.225 0.000 2.208 126 I HA -0.295 3.875 4.170 0.000 0.000 0.245 126 I C 2.505 178.709 176.117 0.145 0.000 1.097 126 I CA 1.140 62.531 61.300 0.151 0.000 1.363 126 I CB -0.321 37.750 38.000 0.118 0.000 1.051 126 I HN 0.053 nan 8.210 nan 0.000 0.413 127 F N 1.599 121.567 119.950 0.030 0.000 2.075 127 F HA -0.134 4.393 4.527 0.000 0.000 0.297 127 F C 2.343 178.150 175.800 0.011 0.000 1.113 127 F CA 1.763 59.770 58.000 0.012 0.000 1.218 127 F CB -0.933 38.065 39.000 -0.004 0.000 0.984 127 F HN -0.001 nan 8.300 nan 0.000 0.472 128 G N 0.900 109.884 108.800 0.307 0.000 2.459 128 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 128 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 128 G C 1.791 176.713 174.900 0.038 0.000 1.183 128 G CA 1.244 46.447 45.100 0.172 0.000 0.776 128 G HN 0.443 nan 8.290 nan 0.000 0.552 129 L N 0.232 121.490 121.223 0.059 0.000 2.083 129 L HA -0.055 4.285 4.340 0.000 0.000 0.209 129 L C 2.772 179.624 176.870 -0.031 0.000 1.083 129 L CA 1.418 56.277 54.840 0.032 0.000 0.752 129 L CB -0.366 41.733 42.059 0.065 0.000 0.899 129 L HN 0.306 nan 8.230 nan 0.000 0.433 130 E N 0.870 121.024 120.200 -0.077 0.000 2.070 130 E HA -0.240 4.110 4.350 0.000 0.000 0.197 130 E C 2.041 178.529 176.600 -0.186 0.000 1.004 130 E CA 1.523 57.838 56.400 -0.142 0.000 0.805 130 E CB 0.069 29.638 29.700 -0.219 0.000 0.744 130 E HN 0.150 nan 8.360 nan 0.000 0.451 131 K N 0.163 120.404 120.400 -0.265 0.000 2.211 131 K HA -0.035 4.285 4.320 0.000 0.000 0.203 131 K C 2.081 178.623 176.600 -0.097 0.000 1.050 131 K CA 0.795 56.953 56.287 -0.215 0.000 0.945 131 K CB -0.343 32.013 32.500 -0.241 0.000 0.732 131 K HN 0.320 nan 8.250 nan 0.000 0.451 132 L N -0.013 121.172 121.223 -0.063 0.000 2.610 132 L HA 0.041 4.381 4.340 0.000 0.000 0.232 132 L C 0.911 177.763 176.870 -0.030 0.000 1.149 132 L CA 0.602 55.424 54.840 -0.029 0.000 0.872 132 L CB -0.399 41.656 42.059 -0.007 0.000 0.992 132 L HN 0.418 nan 8.230 nan 0.000 0.447 133 G N -0.181 108.592 108.800 -0.044 0.000 2.135 133 G HA2 -0.134 3.826 3.960 0.000 0.000 0.183 133 G HA3 -0.134 3.826 3.960 0.000 0.000 0.183 133 G C 0.121 175.005 174.900 -0.027 0.000 1.004 133 G CA -0.165 44.913 45.100 -0.035 0.000 0.677 133 G HN 0.433 nan 8.290 nan 0.000 0.512 134 A N -0.096 122.709 122.820 -0.025 0.000 2.306 134 A HA 0.766 5.086 4.320 0.000 0.000 0.314 134 A C 0.196 177.773 177.584 -0.011 0.000 1.164 134 A CA -0.098 51.933 52.037 -0.011 0.000 0.822 134 A CB 0.941 19.944 19.000 0.005 0.000 1.130 134 A HN 0.484 nan 8.150 nan 0.000 0.496 135 E N 2.349 122.548 120.200 -0.002 0.000 2.167 135 E HA 0.404 4.754 4.350 0.000 0.000 0.284 135 E C -0.851 175.759 176.600 0.016 0.000 1.016 135 E CA -0.463 55.938 56.400 0.002 0.000 0.817 135 E CB 0.467 30.170 29.700 0.004 0.000 1.080 135 E HN 0.498 nan 8.360 nan 0.000 0.397 136 I N 3.926 124.505 120.570 0.016 0.000 2.525 136 I HA 0.394 4.564 4.170 0.000 0.000 0.301 136 I C -0.143 175.993 176.117 0.031 0.000 0.992 136 I CA -0.869 60.449 61.300 0.031 0.000 1.162 136 I CB 1.388 39.406 38.000 0.029 0.000 1.332 136 I HN 0.417 nan 8.210 nan 0.000 0.458 137 K N 5.029 125.457 120.400 0.046 0.000 2.578 137 K HA 0.484 4.804 4.320 0.000 0.000 0.250 137 K C -1.365 175.233 176.600 -0.003 0.000 0.955 137 K CA -0.657 55.651 56.287 0.036 0.000 0.825 137 K CB 2.529 35.077 32.500 0.080 0.000 1.151 137 K HN 0.404 nan 8.250 nan 0.000 0.432 138 L N 2.243 123.429 121.223 -0.062 0.000 2.322 138 L HA 0.509 4.849 4.340 0.000 0.000 0.281 138 L C -0.401 176.322 176.870 -0.245 0.000 1.014 138 L CA 0.134 54.892 54.840 -0.135 0.000 0.815 138 L CB 1.118 43.135 42.059 -0.071 0.000 1.247 138 L HN 0.432 nan 8.230 nan 0.000 0.421 139 E N 2.412 122.347 120.200 -0.443 0.000 2.410 139 E HA 0.282 4.632 4.350 0.000 0.000 0.269 139 E C -0.041 176.357 176.600 -0.337 0.000 0.937 139 E CA -0.521 55.595 56.400 -0.474 0.000 0.793 139 E CB 1.570 30.733 29.700 -0.895 0.000 1.314 139 E HN 0.635 nan 8.360 nan 0.000 0.447 140 E N 0.159 120.229 120.200 -0.216 0.000 2.268 140 E HA -0.066 4.284 4.350 0.000 0.000 0.195 140 E C 1.199 177.740 176.600 -0.097 0.000 0.995 140 E CA 0.964 57.290 56.400 -0.124 0.000 0.836 140 E CB 0.142 29.794 29.700 -0.080 0.000 0.763 140 E HN 0.573 nan 8.360 nan 0.000 0.491 141 G N -0.185 108.548 108.800 -0.110 0.000 3.126 141 G HA2 0.165 4.125 3.960 0.000 0.000 0.224 141 G HA3 0.165 4.125 3.960 0.000 0.000 0.224 141 G C -0.086 174.933 174.900 0.198 0.000 1.142 141 G CA 0.111 45.237 45.100 0.044 0.000 0.759 141 G HN 0.251 nan 8.290 nan 0.000 0.550 142 Y N -3.668 116.642 120.300 0.016 0.000 2.851 142 Y HA 0.620 5.170 4.550 0.000 0.000 0.359 142 Y C -2.113 173.795 175.900 0.015 0.000 1.231 142 Y CA -1.725 56.389 58.100 0.023 0.000 1.106 142 Y CB 1.116 39.594 38.460 0.030 0.000 1.409 142 Y HN 0.209 nan 8.280 nan 0.000 0.454 143 V N 2.340 122.399 119.914 0.241 0.000 2.569 143 V HA 0.580 4.700 4.120 0.000 0.000 0.301 143 V C -1.254 174.976 176.094 0.227 0.000 1.044 143 V CA -0.681 61.703 62.300 0.140 0.000 0.874 143 V CB 1.695 33.545 31.823 0.046 0.000 1.002 143 V HN 0.836 nan 8.190 nan 0.000 0.424 144 K N 4.059 124.599 120.400 0.233 0.000 2.185 144 K HA 0.961 5.281 4.320 0.000 0.000 0.240 144 K C -0.748 175.917 176.600 0.108 0.000 0.983 144 K CA -0.512 55.883 56.287 0.179 0.000 0.873 144 K CB 2.221 34.842 32.500 0.201 0.000 1.118 144 K HN 0.884 nan 8.250 nan 0.000 0.441 145 A N 0.621 123.491 122.820 0.084 0.000 2.566 145 A HA 0.594 4.914 4.320 0.000 0.000 0.297 145 A C -1.349 176.259 177.584 0.040 0.000 1.059 145 A CA -0.676 51.396 52.037 0.059 0.000 0.691 145 A CB 1.480 20.517 19.000 0.062 0.000 1.282 145 A HN 0.664 nan 8.150 nan 0.000 0.401 146 S N -0.259 115.455 115.700 0.024 0.000 2.570 146 S HA 0.870 5.340 4.470 0.000 0.000 0.270 146 S C -1.270 173.328 174.600 -0.003 0.000 1.149 146 S CA -0.405 57.798 58.200 0.005 0.000 0.837 146 S CB 1.405 64.607 63.200 0.003 0.000 1.124 146 S HN 2.319 nan 8.310 nan 0.000 0.465 147 V N 0.963 120.868 119.914 -0.015 0.000 2.903 147 V HA 0.500 4.620 4.120 0.000 0.000 0.289 147 V C -1.855 174.224 176.094 -0.024 0.000 1.355 147 V CA -0.632 61.658 62.300 -0.017 0.000 0.953 147 V CB 1.989 33.803 31.823 -0.015 0.000 1.102 147 V HN 1.052 nan 8.190 nan 0.000 0.435 148 N N 4.607 123.294 118.700 -0.020 0.000 2.415 148 N HA 0.610 5.350 4.740 0.000 0.000 0.250 148 N C 0.420 175.916 175.510 -0.023 0.000 1.127 148 N CA 1.625 54.662 53.050 -0.021 0.000 0.945 148 N CB 0.989 39.467 38.487 -0.015 0.000 1.196 148 N HN 1.446 nan 8.380 nan 0.000 0.499 149 G N 1.949 110.731 108.800 -0.030 0.000 2.527 149 G HA2 -0.249 3.711 3.960 0.000 0.000 0.227 149 G HA3 -0.249 3.711 3.960 0.000 0.000 0.227 149 G C -0.545 174.333 174.900 -0.035 0.000 1.291 149 G CA -0.748 44.333 45.100 -0.032 0.000 0.904 149 G HN 0.546 nan 8.290 nan 0.000 0.577 150 R N -0.290 120.191 120.500 -0.033 0.000 2.490 150 R HA 0.505 4.845 4.340 0.000 0.000 0.278 150 R C 0.865 177.150 176.300 -0.024 0.000 1.069 150 R CA -0.499 55.581 56.100 -0.032 0.000 1.080 150 R CB 0.469 30.749 30.300 -0.032 0.000 1.030 150 R HN 0.457 nan 8.270 nan 0.000 0.491 151 L N 2.098 123.309 121.223 -0.021 0.000 2.476 151 L HA 0.188 4.528 4.340 0.000 0.000 0.255 151 L C 0.389 177.250 176.870 -0.015 0.000 1.218 151 L CA 0.276 55.107 54.840 -0.015 0.000 0.819 151 L CB 0.241 42.294 42.059 -0.008 0.000 1.119 151 L HN 0.386 nan 8.230 nan 0.000 0.485 152 K N 0.049 120.442 120.400 -0.013 0.000 2.378 152 K HA 0.399 4.719 4.320 0.000 0.000 0.252 152 K C -0.185 176.412 176.600 -0.005 0.000 0.931 152 K CA -0.733 55.548 56.287 -0.010 0.000 0.794 152 K CB 1.836 34.329 32.500 -0.011 0.000 1.181 152 K HN 0.697 nan 8.250 nan 0.000 0.425 153 G N 1.007 109.807 108.800 0.001 0.000 2.568 153 G HA2 0.324 4.284 3.960 0.000 0.000 0.231 153 G HA3 0.324 4.284 3.960 0.000 0.000 0.231 153 G C -0.613 174.298 174.900 0.019 0.000 1.261 153 G CA 0.010 45.116 45.100 0.011 0.000 0.855 153 G HN 0.623 nan 8.290 nan 0.000 0.576 154 A N 0.873 123.713 122.820 0.033 0.000 2.604 154 A HA 0.575 4.895 4.320 0.000 0.000 0.295 154 A C -1.109 176.532 177.584 0.095 0.000 1.067 154 A CA -0.735 51.332 52.037 0.050 0.000 0.683 154 A CB 1.423 20.432 19.000 0.015 0.000 1.281 154 A HN 1.047 nan 8.150 nan 0.000 0.407 155 H N 1.271 120.352 119.070 0.018 0.000 2.761 155 H HA 0.657 5.213 4.556 0.000 0.000 0.284 155 H C -0.852 174.509 175.328 0.055 0.000 1.105 155 H CA -0.136 55.930 56.048 0.030 0.000 1.352 155 H CB 0.033 29.809 29.762 0.024 0.000 1.423 155 H HN 0.463 nan 8.280 nan 0.000 0.464 156 I N 6.189 126.636 120.570 -0.204 0.000 2.378 156 I HA 0.257 4.427 4.170 0.000 0.000 0.291 156 I C -0.652 175.348 176.117 -0.194 0.000 0.992 156 I CA -1.089 60.164 61.300 -0.079 0.000 1.154 156 I CB 1.824 39.851 38.000 0.046 0.000 1.315 156 I HN 0.293 nan 8.210 nan 0.000 0.448 157 V N 6.896 126.741 119.914 -0.114 0.000 2.459 157 V HA 0.481 4.601 4.120 0.000 0.000 0.295 157 V C 0.074 176.107 176.094 -0.102 0.000 1.029 157 V CA -0.536 61.689 62.300 -0.125 0.000 0.874 157 V CB 1.786 33.557 31.823 -0.086 0.000 0.985 157 V HN 0.660 nan 8.190 nan 0.000 0.438 158 M N 3.648 123.186 119.600 -0.103 0.000 2.404 158 M HA 0.417 4.897 4.480 0.000 0.000 0.338 158 M C 0.383 176.619 176.300 -0.108 0.000 1.150 158 M CA -0.651 54.574 55.300 -0.125 0.000 1.016 158 M CB 1.883 34.423 32.600 -0.099 0.000 1.672 158 M HN 0.827 nan 8.290 nan 0.000 0.448 159 D N 0.762 121.086 120.400 -0.126 0.000 2.380 159 D HA 0.073 4.713 4.640 0.000 0.000 0.212 159 D C 0.024 176.273 176.300 -0.085 0.000 1.021 159 D CA 0.674 54.616 54.000 -0.097 0.000 0.884 159 D CB 0.491 41.229 40.800 -0.103 0.000 1.001 159 D HN 0.345 nan 8.370 nan 0.000 0.506 160 K N 0.838 121.181 120.400 -0.096 0.000 2.323 160 K HA 0.428 4.748 4.320 0.000 0.000 0.259 160 K C -0.982 175.574 176.600 -0.074 0.000 0.947 160 K CA -0.845 55.393 56.287 -0.082 0.000 0.819 160 K CB 3.096 35.545 32.500 -0.085 0.000 1.109 160 K HN -0.171 nan 8.250 nan 0.000 0.429 161 V N 2.448 122.326 119.914 -0.059 0.000 2.485 161 V HA 0.028 4.148 4.120 0.000 0.000 0.287 161 V C 0.276 176.347 176.094 -0.039 0.000 1.022 161 V CA 0.148 62.421 62.300 -0.044 0.000 1.067 161 V CB 1.015 32.819 31.823 -0.032 0.000 0.967 161 V HN 0.698 nan 8.190 nan 0.000 0.479 162 S N 4.045 119.724 115.700 -0.034 0.000 2.707 162 S HA 0.376 4.846 4.470 0.000 0.000 0.312 162 S C 0.573 175.183 174.600 0.018 0.000 1.116 162 S CA -0.664 57.522 58.200 -0.023 0.000 1.078 162 S CB 1.697 64.856 63.200 -0.070 0.000 0.997 162 S HN 0.386 nan 8.310 nan 0.000 0.477 163 V N 5.468 125.419 119.914 0.062 0.000 2.343 163 V HA -0.042 4.078 4.120 0.000 0.000 0.247 163 V C 2.630 178.868 176.094 0.240 0.000 1.051 163 V CA 2.559 64.933 62.300 0.123 0.000 1.036 163 V CB -1.172 30.738 31.823 0.145 0.000 0.654 163 V HN 0.923 nan 8.190 nan 0.000 0.451 164 G N -0.421 108.531 108.800 0.253 0.000 2.433 164 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 164 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 164 G C 1.763 176.850 174.900 0.311 0.000 1.186 164 G CA 1.045 46.401 45.100 0.426 0.000 0.779 164 G HN 0.608 nan 8.290 nan 0.000 0.543 165 A N 0.032 122.754 122.820 -0.164 0.000 1.930 165 A HA 0.032 4.352 4.320 0.000 0.000 0.217 165 A C 2.507 180.089 177.584 -0.003 0.000 1.175 165 A CA 2.342 54.209 52.037 -0.283 0.000 0.627 165 A CB -0.883 17.937 19.000 -0.300 0.000 0.815 165 A HN 0.293 nan 8.150 nan 0.000 0.443 166 T N -0.308 114.264 114.554 0.031 0.000 2.720 166 T HA -0.140 4.210 4.350 0.000 0.000 0.268 166 T C 1.871 176.601 174.700 0.050 0.000 1.037 166 T CA 1.654 63.775 62.100 0.035 0.000 1.144 166 T CB -0.400 68.484 68.868 0.025 0.000 0.864 166 T HN 0.156 nan 8.240 nan 0.000 0.444 167 V N 1.244 121.210 119.914 0.086 0.000 2.295 167 V HA -0.194 3.926 4.120 0.000 0.000 0.246 167 V C 2.799 178.909 176.094 0.026 0.000 1.049 167 V CA 2.072 64.349 62.300 -0.038 0.000 1.024 167 V CB -1.061 30.572 31.823 -0.317 0.000 0.648 167 V HN 0.517 nan 8.190 nan 0.000 0.447 168 T N 0.356 115.053 114.554 0.237 0.000 2.684 168 T HA -0.173 4.177 4.350 0.000 0.000 0.267 168 T C 1.768 176.559 174.700 0.152 0.000 1.036 168 T CA 2.047 64.317 62.100 0.283 0.000 1.148 168 T CB -0.297 68.867 68.868 0.493 0.000 0.863 168 T HN 0.360 nan 8.240 nan 0.000 0.436 169 I N 0.678 121.317 120.570 0.114 0.000 2.202 169 I HA -0.150 4.020 4.170 0.000 0.000 0.242 169 I C 2.590 178.733 176.117 0.044 0.000 1.091 169 I CA 1.254 62.598 61.300 0.073 0.000 1.368 169 I CB -0.416 37.619 38.000 0.058 0.000 1.058 169 I HN 0.258 nan 8.210 nan 0.000 0.410 170 M N 0.445 120.062 119.600 0.028 0.000 2.117 170 M HA -0.202 4.278 4.480 0.000 0.000 0.262 170 M C 2.426 178.728 176.300 0.004 0.000 1.065 170 M CA 1.896 57.201 55.300 0.007 0.000 1.114 170 M CB -0.009 32.586 32.600 -0.008 0.000 1.361 170 M HN 0.108 nan 8.290 nan 0.000 0.408 171 S N 0.865 116.569 115.700 0.007 0.000 2.348 171 S HA -0.061 4.409 4.470 0.000 0.000 0.221 171 S C 2.055 176.672 174.600 0.029 0.000 1.033 171 S CA 1.357 59.565 58.200 0.014 0.000 1.010 171 S CB -0.574 62.636 63.200 0.017 0.000 0.891 171 S HN 0.695 nan 8.310 nan 0.000 0.442 172 A N 1.506 124.355 122.820 0.048 0.000 1.933 172 A HA 0.141 4.461 4.320 0.000 0.000 0.218 172 A C 2.298 179.895 177.584 0.022 0.000 1.175 172 A CA 1.621 53.686 52.037 0.046 0.000 0.628 172 A CB -0.996 18.043 19.000 0.065 0.000 0.814 172 A HN 0.517 nan 8.150 nan 0.000 0.444 173 A N -0.140 122.691 122.820 0.019 0.000 2.125 173 A HA -0.051 4.269 4.320 0.000 0.000 0.219 173 A C 2.271 179.852 177.584 -0.004 0.000 1.156 173 A CA 2.149 54.191 52.037 0.008 0.000 0.671 173 A CB -1.266 17.741 19.000 0.011 0.000 0.794 173 A HN 0.781 nan 8.150 nan 0.000 0.459 174 T N -2.474 112.073 114.554 -0.011 0.000 3.007 174 T HA 0.066 4.416 4.350 0.000 0.000 0.270 174 T C 1.250 175.932 174.700 -0.031 0.000 1.107 174 T CA 1.187 63.272 62.100 -0.025 0.000 1.118 174 T CB -0.271 68.573 68.868 -0.039 0.000 0.889 174 T HN 0.323 nan 8.240 nan 0.000 0.506 175 L N 0.451 121.658 121.223 -0.027 0.000 2.857 175 L HA 0.540 4.880 4.340 0.000 0.000 0.249 175 L C 1.293 178.145 176.870 -0.031 0.000 1.172 175 L CA -0.569 54.249 54.840 -0.037 0.000 0.980 175 L CB -0.177 41.853 42.059 -0.049 0.000 1.299 175 L HN 0.288 nan 8.230 nan 0.000 0.535 176 A N 0.406 123.214 122.820 -0.020 0.000 2.313 176 A HA 0.239 4.559 4.320 0.000 0.000 0.261 176 A C 0.060 177.634 177.584 -0.017 0.000 1.090 176 A CA -0.189 51.839 52.037 -0.016 0.000 0.807 176 A CB 0.431 19.427 19.000 -0.007 0.000 1.055 176 A HN 0.258 nan 8.150 nan 0.000 0.492 177 E N -0.088 120.103 120.200 -0.015 0.000 2.115 177 E HA 0.477 4.827 4.350 0.000 0.000 0.282 177 E C 0.548 177.142 176.600 -0.009 0.000 0.987 177 E CA 0.685 57.076 56.400 -0.014 0.000 0.797 177 E CB 0.359 30.050 29.700 -0.015 0.000 1.086 177 E HN 1.396 nan 8.360 nan 0.000 0.397 178 G N 2.793 111.588 108.800 -0.008 0.000 2.416 178 G HA2 -0.177 3.783 3.960 0.000 0.000 0.203 178 G HA3 -0.177 3.783 3.960 0.000 0.000 0.203 178 G C -0.577 174.323 174.900 0.001 0.000 1.227 178 G CA -0.409 44.689 45.100 -0.003 0.000 1.041 178 G HN 0.536 nan 8.290 nan 0.000 0.546 179 T N 0.952 115.510 114.554 0.008 0.000 2.807 179 T HA 0.701 5.051 4.350 0.000 0.000 0.279 179 T C -0.257 174.461 174.700 0.029 0.000 0.993 179 T CA 0.208 62.316 62.100 0.015 0.000 0.970 179 T CB 1.650 70.527 68.868 0.015 0.000 0.950 179 T HN 0.725 nan 8.240 nan 0.000 0.441 180 T N 3.791 118.363 114.554 0.030 0.000 2.823 180 T HA 0.648 4.998 4.350 0.000 0.000 0.279 180 T C -0.381 174.350 174.700 0.051 0.000 0.998 180 T CA -0.467 61.657 62.100 0.040 0.000 0.994 180 T CB 0.553 69.435 68.868 0.023 0.000 0.960 180 T HN 0.400 nan 8.240 nan 0.000 0.448 181 I N 3.636 124.250 120.570 0.074 0.000 2.436 181 I HA 0.461 4.631 4.170 0.000 0.000 0.289 181 I C -0.606 175.496 176.117 -0.025 0.000 1.010 181 I CA -0.830 60.514 61.300 0.074 0.000 1.098 181 I CB 1.873 40.015 38.000 0.237 0.000 1.266 181 I HN 0.464 nan 8.210 nan 0.000 0.434 182 I N 5.942 126.498 120.570 -0.025 0.000 2.330 182 I HA 0.244 4.414 4.170 0.000 0.000 0.286 182 I C -0.016 176.063 176.117 -0.063 0.000 1.025 182 I CA -0.585 60.683 61.300 -0.054 0.000 1.197 182 I CB 0.850 38.837 38.000 -0.021 0.000 1.358 182 I HN 0.440 nan 8.210 nan 0.000 0.467 183 E N 6.031 126.159 120.200 -0.120 0.000 2.259 183 E HA 0.124 4.474 4.350 0.000 0.000 0.281 183 E C 0.178 176.743 176.600 -0.058 0.000 1.027 183 E CA -0.186 56.165 56.400 -0.082 0.000 0.838 183 E CB 1.230 30.859 29.700 -0.118 0.000 1.066 183 E HN 0.646 nan 8.360 nan 0.000 0.401 184 N N 0.608 119.288 118.700 -0.033 0.000 2.818 184 N HA -0.209 4.531 4.740 0.000 0.000 0.250 184 N C -0.404 175.089 175.510 -0.028 0.000 1.108 184 N CA 0.150 53.182 53.050 -0.030 0.000 0.745 184 N CB -0.373 38.089 38.487 -0.041 0.000 1.104 184 N HN 0.574 nan 8.380 nan 0.000 0.557 185 A N 0.389 123.197 122.820 -0.020 0.000 2.448 185 A HA 0.568 4.888 4.320 0.000 0.000 0.239 185 A C 0.962 178.545 177.584 -0.003 0.000 1.080 185 A CA 0.533 52.563 52.037 -0.013 0.000 0.779 185 A CB 0.333 19.329 19.000 -0.006 0.000 1.026 185 A HN 0.584 nan 8.150 nan 0.000 0.499 186 A N 0.578 123.401 122.820 0.004 0.000 2.445 186 A HA 0.438 4.758 4.320 0.000 0.000 0.242 186 A C 0.861 178.459 177.584 0.024 0.000 1.075 186 A CA -0.010 52.036 52.037 0.015 0.000 0.777 186 A CB -0.021 18.994 19.000 0.024 0.000 1.013 186 A HN 0.797 nan 8.150 nan 0.000 0.493 187 R N 0.588 121.113 120.500 0.042 0.000 2.543 187 R HA 0.144 4.484 4.340 0.000 0.000 0.323 187 R C -0.570 175.793 176.300 0.105 0.000 1.002 187 R CA -0.191 55.952 56.100 0.071 0.000 1.106 187 R CB 0.398 30.746 30.300 0.080 0.000 1.280 187 R HN 0.779 nan 8.270 nan 0.000 0.549 188 E N 1.171 121.387 120.200 0.027 0.000 2.398 188 E HA 0.016 4.366 4.350 0.000 0.000 0.263 188 E C -1.672 174.850 176.600 -0.131 0.000 1.046 188 E CA -1.561 54.774 56.400 -0.108 0.000 0.908 188 E CB 0.641 30.284 29.700 -0.095 0.000 0.963 188 E HN -0.151 nan 8.360 nan 0.000 0.431 189 P HA -0.186 nan 4.420 nan 0.000 0.217 189 P C 0.282 177.533 177.300 -0.081 0.000 1.148 189 P CA 1.235 64.247 63.100 -0.148 0.000 0.828 189 P CB 0.292 31.867 31.700 -0.208 0.000 0.783 190 E N -1.124 119.021 120.200 -0.092 0.000 2.150 190 E HA -0.127 4.223 4.350 0.000 0.000 0.193 190 E C 1.937 178.500 176.600 -0.062 0.000 0.985 190 E CA 0.820 57.181 56.400 -0.064 0.000 0.814 190 E CB -0.808 28.861 29.700 -0.052 0.000 0.752 190 E HN 0.186 nan 8.360 nan 0.000 0.466 191 I N 0.160 120.700 120.570 -0.049 0.000 2.202 191 I HA -0.196 3.974 4.170 0.000 0.000 0.242 191 I C 2.172 178.270 176.117 -0.031 0.000 1.091 191 I CA 0.897 62.172 61.300 -0.042 0.000 1.368 191 I CB -1.075 36.915 38.000 -0.015 0.000 1.058 191 I HN 0.013 nan 8.210 nan 0.000 0.410 192 V N 1.143 121.049 119.914 -0.013 0.000 2.287 192 V HA -0.313 3.807 4.120 0.000 0.000 0.248 192 V C 2.294 178.398 176.094 0.018 0.000 1.053 192 V CA 2.284 64.588 62.300 0.008 0.000 1.027 192 V CB -0.714 31.123 31.823 0.023 0.000 0.646 192 V HN 0.329 nan 8.190 nan 0.000 0.447 193 D N -0.561 119.850 120.400 0.018 0.000 2.178 193 D HA -0.136 4.504 4.640 0.000 0.000 0.201 193 D C 2.218 178.503 176.300 -0.025 0.000 0.980 193 D CA 1.612 55.648 54.000 0.061 0.000 0.842 193 D CB -0.050 40.790 40.800 0.067 0.000 0.948 193 D HN 0.409 nan 8.370 nan 0.000 0.472 194 T N -0.609 113.902 114.554 -0.072 0.000 2.857 194 T HA -0.017 4.333 4.350 0.000 0.000 0.266 194 T C 1.897 176.563 174.700 -0.056 0.000 1.048 194 T CA 1.121 63.159 62.100 -0.103 0.000 1.139 194 T CB -0.300 68.476 68.868 -0.153 0.000 0.874 194 T HN 0.199 nan 8.240 nan 0.000 0.455 195 A N 2.676 125.467 122.820 -0.048 0.000 1.858 195 A HA -0.155 4.165 4.320 0.000 0.000 0.216 195 A C 2.228 179.781 177.584 -0.051 0.000 1.190 195 A CA 1.501 53.515 52.037 -0.040 0.000 0.617 195 A CB -0.686 18.302 19.000 -0.021 0.000 0.827 195 A HN 0.375 nan 8.150 nan 0.000 0.443 196 N N -0.878 117.807 118.700 -0.026 0.000 2.205 196 N HA -0.157 4.583 4.740 0.000 0.000 0.186 196 N C 1.375 176.789 175.510 -0.160 0.000 1.015 196 N CA 1.525 54.578 53.050 0.005 0.000 0.862 196 N CB -0.632 37.954 38.487 0.166 0.000 0.986 196 N HN 0.565 nan 8.380 nan 0.000 0.429 197 F N 1.719 121.286 119.950 -0.639 0.000 2.102 197 F HA -0.046 4.481 4.527 0.000 0.000 0.298 197 F C 2.032 177.592 175.800 -0.400 0.000 1.105 197 F CA 1.008 58.427 58.000 -0.969 0.000 1.239 197 F CB -0.497 37.957 39.000 -0.910 0.000 0.991 197 F HN -0.088 nan 8.300 nan 0.000 0.474 198 L N -0.469 120.540 121.223 -0.358 0.000 1.989 198 L HA -0.251 4.089 4.340 0.000 0.000 0.211 198 L C 2.471 179.162 176.870 -0.297 0.000 1.071 198 L CA 1.307 55.928 54.840 -0.364 0.000 0.749 198 L CB -1.118 40.850 42.059 -0.151 0.000 0.890 198 L HN 0.009 nan 8.230 nan 0.000 0.431 199 V N 0.300 120.104 119.914 -0.183 0.000 2.324 199 V HA -0.371 3.749 4.120 0.000 0.000 0.250 199 V C 2.715 178.735 176.094 -0.123 0.000 1.060 199 V CA 1.988 64.220 62.300 -0.113 0.000 1.042 199 V CB -0.919 30.874 31.823 -0.050 0.000 0.650 199 V HN 0.538 nan 8.190 nan 0.000 0.450 200 A N -0.901 121.824 122.820 -0.158 0.000 2.067 200 A HA -0.063 4.257 4.320 0.000 0.000 0.219 200 A C 2.080 179.551 177.584 -0.187 0.000 1.158 200 A CA 1.342 53.318 52.037 -0.102 0.000 0.661 200 A CB -0.380 18.642 19.000 0.037 0.000 0.801 200 A HN 0.554 nan 8.150 nan 0.000 0.452 201 L N -2.065 118.958 121.223 -0.333 0.000 2.509 201 L HA 0.211 4.551 4.340 0.000 0.000 0.222 201 L C 1.651 178.420 176.870 -0.169 0.000 1.123 201 L CA 0.695 55.360 54.840 -0.291 0.000 0.856 201 L CB 0.078 41.884 42.059 -0.422 0.000 0.985 201 L HN 0.572 nan 8.230 nan 0.000 0.456 202 G N -0.655 108.059 108.800 -0.143 0.000 2.227 202 G HA2 -0.128 3.832 3.960 0.000 0.000 0.168 202 G HA3 -0.128 3.832 3.960 0.000 0.000 0.168 202 G C 0.342 175.190 174.900 -0.085 0.000 1.006 202 G CA -0.181 44.864 45.100 -0.093 0.000 0.684 202 G HN 0.362 nan 8.290 nan 0.000 0.489 203 A N 0.151 122.906 122.820 -0.107 0.000 2.346 203 A HA 0.674 4.994 4.320 0.000 0.000 0.252 203 A C 0.406 177.954 177.584 -0.060 0.000 1.089 203 A CA 0.369 52.356 52.037 -0.083 0.000 0.797 203 A CB 0.375 19.316 19.000 -0.097 0.000 1.047 203 A HN 0.319 nan 8.150 nan 0.000 0.494 204 K N 0.909 121.283 120.400 -0.044 0.000 2.521 204 K HA 0.569 4.889 4.320 0.000 0.000 0.248 204 K C -1.513 175.073 176.600 -0.023 0.000 0.978 204 K CA 0.247 56.516 56.287 -0.030 0.000 0.947 204 K CB 1.116 33.603 32.500 -0.023 0.000 1.165 204 K HN 0.585 nan 8.250 nan 0.000 0.445 205 I N 1.468 122.025 120.570 -0.022 0.000 2.647 205 I HA 0.332 4.502 4.170 0.000 0.000 0.295 205 I C -0.380 175.733 176.117 -0.006 0.000 1.078 205 I CA -0.768 60.523 61.300 -0.015 0.000 1.048 205 I CB 2.354 40.342 38.000 -0.021 0.000 1.239 205 I HN 0.534 nan 8.210 nan 0.000 0.421 206 S N 2.106 117.806 115.700 -0.000 0.000 2.541 206 S HA 0.793 5.263 4.470 0.000 0.000 0.271 206 S C 0.150 174.754 174.600 0.008 0.000 1.133 206 S CA -0.022 58.181 58.200 0.004 0.000 0.876 206 S CB 2.004 65.207 63.200 0.005 0.000 1.105 206 S HN 1.346 nan 8.310 nan 0.000 0.470 207 G N 1.063 109.868 108.800 0.010 0.000 2.175 207 G HA2 -0.238 3.722 3.960 0.000 0.000 0.244 207 G HA3 -0.238 3.722 3.960 0.000 0.000 0.244 207 G C 0.093 175.000 174.900 0.012 0.000 0.982 207 G CA 0.077 45.184 45.100 0.012 0.000 0.641 207 G HN 1.276 nan 8.290 nan 0.000 0.527 208 Q N 0.241 120.048 119.800 0.011 0.000 2.244 208 Q HA 0.414 4.754 4.340 0.000 0.000 0.278 208 Q C 1.058 177.070 176.000 0.021 0.000 1.093 208 Q CA 1.036 56.847 55.803 0.012 0.000 0.916 208 Q CB 0.873 29.616 28.738 0.008 0.000 1.159 208 Q HN 1.706 nan 8.270 nan 0.000 0.384 209 G N 2.790 111.606 108.800 0.026 0.000 2.380 209 G HA2 -0.238 3.722 3.960 0.000 0.000 0.197 209 G HA3 -0.238 3.722 3.960 0.000 0.000 0.197 209 G C 0.224 175.144 174.900 0.034 0.000 1.001 209 G CA 0.031 45.155 45.100 0.041 0.000 0.668 209 G HN 1.007 nan 8.290 nan 0.000 0.483 210 T N -0.764 113.802 114.554 0.021 0.000 2.936 210 T HA 0.522 4.872 4.350 0.000 0.000 0.282 210 T C 1.049 175.756 174.700 0.012 0.000 1.003 210 T CA 0.542 62.651 62.100 0.014 0.000 1.005 210 T CB 1.711 70.585 68.868 0.011 0.000 1.097 210 T HN 0.201 nan 8.240 nan 0.000 0.532 211 D N -0.663 119.741 120.400 0.007 0.000 2.392 211 D HA -0.074 4.566 4.640 0.000 0.000 0.228 211 D C 0.624 176.925 176.300 0.003 0.000 1.003 211 D CA 0.266 54.268 54.000 0.003 0.000 0.917 211 D CB 0.056 40.855 40.800 -0.001 0.000 0.890 211 D HN 0.602 nan 8.370 nan 0.000 0.532 212 R N 0.146 120.651 120.500 0.008 0.000 2.515 212 R HA 0.522 4.862 4.340 0.000 0.000 0.291 212 R C -1.410 174.898 176.300 0.013 0.000 1.046 212 R CA -0.571 55.536 56.100 0.012 0.000 0.914 212 R CB 1.158 31.473 30.300 0.024 0.000 1.191 212 R HN -0.086 nan 8.270 nan 0.000 0.435 213 I N 3.090 123.666 120.570 0.010 0.000 2.404 213 I HA 0.370 4.540 4.170 0.000 0.000 0.293 213 I C -0.367 175.759 176.117 0.016 0.000 0.992 213 I CA -0.802 60.504 61.300 0.010 0.000 1.149 213 I CB 2.451 40.453 38.000 0.004 0.000 1.315 213 I HN 0.539 nan 8.210 nan 0.000 0.446 214 T N 6.691 121.255 114.554 0.017 0.000 2.792 214 T HA 0.649 4.999 4.350 0.000 0.000 0.280 214 T C -0.459 174.248 174.700 0.012 0.000 0.990 214 T CA -0.342 61.771 62.100 0.022 0.000 0.960 214 T CB 1.336 70.219 68.868 0.025 0.000 0.939 214 T HN 0.156 nan 8.240 nan 0.000 0.439 215 I N 2.437 123.015 120.570 0.012 0.000 2.436 215 I HA 0.361 4.531 4.170 0.000 0.000 0.289 215 I C 0.102 176.220 176.117 0.002 0.000 1.010 215 I CA -0.648 60.654 61.300 0.002 0.000 1.098 215 I CB 1.970 39.969 38.000 -0.001 0.000 1.266 215 I HN 0.583 nan 8.210 nan 0.000 0.434 216 E N 4.589 124.786 120.200 -0.005 0.000 2.113 216 E HA 0.592 4.942 4.350 0.000 0.000 0.273 216 E C 0.053 176.645 176.600 -0.013 0.000 0.924 216 E CA -0.685 55.712 56.400 -0.006 0.000 0.764 216 E CB 1.139 30.835 29.700 -0.007 0.000 1.104 216 E HN 0.822 nan 8.360 nan 0.000 0.406 217 G N 2.494 111.286 108.800 -0.013 0.000 2.544 217 G HA2 0.360 4.320 3.960 0.000 0.000 0.242 217 G HA3 0.360 4.320 3.960 0.000 0.000 0.242 217 G C -0.023 174.862 174.900 -0.024 0.000 1.247 217 G CA 0.004 45.092 45.100 -0.019 0.000 0.840 217 G HN 0.472 nan 8.290 nan 0.000 0.578 218 V N -0.861 119.034 119.914 -0.031 0.000 3.155 218 V HA 0.580 4.700 4.120 0.000 0.000 0.313 218 V C 0.794 176.865 176.094 -0.038 0.000 1.162 218 V CA -0.743 61.536 62.300 -0.034 0.000 1.048 218 V CB 1.822 33.621 31.823 -0.040 0.000 1.092 218 V HN 0.758 nan 8.190 nan 0.000 0.447 219 E N 0.811 120.988 120.200 -0.038 0.000 2.072 219 E HA 0.069 4.419 4.350 0.000 0.000 0.190 219 E C 0.163 176.730 176.600 -0.055 0.000 0.982 219 E CA 1.304 57.678 56.400 -0.043 0.000 0.803 219 E CB 0.173 29.852 29.700 -0.036 0.000 0.755 219 E HN 0.757 nan 8.360 nan 0.000 0.453 220 R N -0.518 119.949 120.500 -0.055 0.000 2.634 220 R HA 0.454 4.794 4.340 0.000 0.000 0.263 220 R C -1.315 174.948 176.300 -0.062 0.000 1.060 220 R CA -0.640 55.421 56.100 -0.065 0.000 0.898 220 R CB 0.841 31.103 30.300 -0.063 0.000 1.253 220 R HN -0.152 nan 8.270 nan 0.000 0.461 221 L N 1.130 122.312 121.223 -0.069 0.000 2.375 221 L HA 0.716 5.056 4.340 0.000 0.000 0.268 221 L C 0.713 177.545 176.870 -0.063 0.000 1.058 221 L CA -0.593 54.200 54.840 -0.078 0.000 0.803 221 L CB 1.691 43.690 42.059 -0.101 0.000 1.212 221 L HN 0.960 nan 8.230 nan 0.000 0.451 222 G N 0.013 108.772 108.800 -0.068 0.000 2.890 222 G HA2 0.622 4.582 3.960 0.000 0.000 0.189 222 G HA3 0.622 4.582 3.960 0.000 0.000 0.189 222 G C -0.177 174.701 174.900 -0.037 0.000 1.342 222 G CA -0.041 45.034 45.100 -0.041 0.000 1.026 222 G HN 0.725 nan 8.290 nan 0.000 0.579 223 G N -2.408 106.386 108.800 -0.009 0.000 2.641 223 G HA2 0.705 4.665 3.960 0.000 0.000 0.239 223 G HA3 0.705 4.665 3.960 0.000 0.000 0.239 223 G C 0.167 175.075 174.900 0.013 0.000 1.402 223 G CA 0.133 45.244 45.100 0.017 0.000 1.046 223 G HN 1.913 nan 8.290 nan 0.000 0.565 224 G N -3.053 105.782 108.800 0.057 0.000 2.340 224 G HA2 0.455 4.415 3.960 0.000 0.000 0.282 224 G HA3 0.455 4.415 3.960 0.000 0.000 0.282 224 G C -1.771 173.198 174.900 0.115 0.000 1.312 224 G CA 0.004 45.145 45.100 0.068 0.000 0.942 224 G HN 1.386 nan 8.290 nan 0.000 0.495 225 V N 0.162 120.150 119.914 0.124 0.000 2.638 225 V HA 0.766 4.886 4.120 0.000 0.000 0.306 225 V C -1.125 175.086 176.094 0.195 0.000 1.052 225 V CA -0.634 61.743 62.300 0.128 0.000 0.885 225 V CB 1.597 33.463 31.823 0.073 0.000 0.999 225 V HN 1.126 nan 8.190 nan 0.000 0.424 226 Y N 3.496 123.847 120.300 0.086 0.000 2.479 226 Y HA 0.612 5.162 4.550 0.000 0.000 0.338 226 Y C -0.365 175.545 175.900 0.016 0.000 1.055 226 Y CA -0.775 57.391 58.100 0.111 0.000 1.023 226 Y CB 1.840 40.506 38.460 0.344 0.000 1.287 226 Y HN 0.645 nan 8.280 nan 0.000 0.447 227 R N 5.130 125.265 120.500 -0.607 0.000 2.255 227 R HA 0.587 4.927 4.340 0.000 0.000 0.326 227 R C -1.361 174.768 176.300 -0.286 0.000 0.986 227 R CA -0.611 55.282 56.100 -0.345 0.000 0.847 227 R CB 0.920 31.046 30.300 -0.290 0.000 1.111 227 R HN 0.610 nan 8.270 nan 0.000 0.452 228 V N 6.560 126.434 119.914 -0.066 0.000 2.673 228 V HA -0.011 4.109 4.120 0.000 0.000 0.303 228 V C 0.952 177.032 176.094 -0.024 0.000 1.046 228 V CA -0.117 62.191 62.300 0.013 0.000 1.126 228 V CB 0.470 32.272 31.823 -0.034 0.000 0.934 228 V HN 0.685 nan 8.190 nan 0.000 0.487 229 L N 5.884 127.115 121.223 0.012 0.000 2.473 229 L HA 0.445 4.785 4.340 0.000 0.000 0.268 229 L C -2.329 174.527 176.870 -0.023 0.000 1.215 229 L CA -1.302 53.532 54.840 -0.011 0.000 0.823 229 L CB -0.003 42.059 42.059 0.005 0.000 1.099 229 L HN 0.362 nan 8.230 nan 0.000 0.483 230 P HA -0.000 nan 4.420 nan 0.000 0.269 230 P C -1.191 176.098 177.300 -0.020 0.000 1.215 230 P CA -0.066 63.024 63.100 -0.016 0.000 0.780 230 P CB 0.359 32.055 31.700 -0.006 0.000 0.898 231 D N 2.174 122.564 120.400 -0.015 0.000 2.359 231 D HA -0.003 4.637 4.640 0.000 0.000 0.250 231 D C 1.322 177.610 176.300 -0.019 0.000 1.264 231 D CA -0.089 53.891 54.000 -0.033 0.000 0.911 231 D CB 0.437 41.209 40.800 -0.046 0.000 1.056 231 D HN 0.326 nan 8.370 nan 0.000 0.499 232 R N 3.597 124.075 120.500 -0.036 0.000 2.120 232 R HA -0.134 4.206 4.340 0.000 0.000 0.234 232 R C 1.368 177.654 176.300 -0.022 0.000 1.123 232 R CA 0.656 56.740 56.100 -0.026 0.000 0.975 232 R CB -0.151 30.118 30.300 -0.052 0.000 0.866 232 R HN 0.315 nan 8.270 nan 0.000 0.446 233 I N 1.743 122.280 120.570 -0.054 0.000 2.286 233 I HA -0.125 4.045 4.170 0.000 0.000 0.245 233 I C 2.556 178.664 176.117 -0.015 0.000 1.104 233 I CA 1.178 62.447 61.300 -0.051 0.000 1.397 233 I CB -1.361 36.582 38.000 -0.096 0.000 1.072 233 I HN 0.347 nan 8.210 nan 0.000 0.417 234 E N 0.928 121.097 120.200 -0.052 0.000 2.085 234 E HA -0.211 4.139 4.350 0.000 0.000 0.194 234 E C 2.038 178.773 176.600 0.225 0.000 0.994 234 E CA 2.104 58.545 56.400 0.068 0.000 0.801 234 E CB 0.165 29.912 29.700 0.078 0.000 0.743 234 E HN 0.408 nan 8.360 nan 0.000 0.453 235 T N -0.194 114.464 114.554 0.175 0.000 2.652 235 T HA -0.140 4.210 4.350 0.000 0.000 0.267 235 T C 1.756 176.558 174.700 0.171 0.000 1.039 235 T CA 1.346 63.565 62.100 0.198 0.000 1.153 235 T CB -0.778 68.155 68.868 0.108 0.000 0.863 235 T HN 0.426 nan 8.240 nan 0.000 0.428 236 G N 1.104 109.969 108.800 0.109 0.000 2.469 236 G HA2 -0.257 3.703 3.960 0.000 0.000 0.220 236 G HA3 -0.257 3.703 3.960 0.000 0.000 0.220 236 G C 1.705 176.669 174.900 0.107 0.000 1.136 236 G CA 1.617 46.788 45.100 0.119 0.000 0.759 236 G HN 0.480 nan 8.290 nan 0.000 0.562 237 T N 0.896 115.483 114.554 0.054 0.000 2.708 237 T HA -0.075 4.275 4.350 0.000 0.000 0.266 237 T C 2.040 176.640 174.700 -0.166 0.000 1.037 237 T CA 1.146 63.199 62.100 -0.078 0.000 1.146 237 T CB -0.348 68.439 68.868 -0.136 0.000 0.865 237 T HN 0.295 nan 8.240 nan 0.000 0.435 238 F N 0.813 120.810 119.950 0.078 0.000 2.325 238 F HA 0.183 4.710 4.527 -0.000 0.000 0.299 238 F C 2.054 177.871 175.800 0.028 0.000 1.090 238 F CA 0.360 58.385 58.000 0.042 0.000 1.392 238 F CB -0.526 38.503 39.000 0.048 0.000 1.053 238 F HN 0.064 nan 8.300 nan 0.000 0.521 239 L N -0.811 120.523 121.223 0.185 0.000 2.093 239 L HA -0.188 4.152 4.340 0.000 0.000 0.208 239 L C 2.328 179.226 176.870 0.048 0.000 1.085 239 L CA 0.702 55.615 54.840 0.122 0.000 0.755 239 L CB -0.706 41.430 42.059 0.129 0.000 0.904 239 L HN -0.014 nan 8.230 nan 0.000 0.435 240 V N -0.005 119.909 119.914 -0.000 0.000 2.358 240 V HA -0.255 3.865 4.120 0.000 0.000 0.246 240 V C 2.771 178.821 176.094 -0.074 0.000 1.047 240 V CA 1.592 63.831 62.300 -0.102 0.000 1.035 240 V CB -0.797 30.936 31.823 -0.151 0.000 0.658 240 V HN 0.467 nan 8.190 nan 0.000 0.452 241 A N 0.242 123.040 122.820 -0.038 0.000 1.903 241 A HA -0.249 4.071 4.320 0.000 0.000 0.219 241 A C 2.398 179.983 177.584 0.001 0.000 1.191 241 A CA 2.628 54.653 52.037 -0.020 0.000 0.638 241 A CB -0.830 18.193 19.000 0.037 0.000 0.823 241 A HN 0.597 nan 8.150 nan 0.000 0.451 242 A N -0.708 122.127 122.820 0.026 0.000 1.898 242 A HA 0.322 4.642 4.320 0.000 0.000 0.214 242 A C 2.452 180.030 177.584 -0.011 0.000 1.183 242 A CA 1.660 53.706 52.037 0.014 0.000 0.622 242 A CB -0.923 18.095 19.000 0.029 0.000 0.824 242 A HN 1.131 nan 8.150 nan 0.000 0.444 243 A N 0.455 123.262 122.820 -0.022 0.000 2.070 243 A HA -0.030 4.290 4.320 0.000 0.000 0.220 243 A C 1.971 179.524 177.584 -0.052 0.000 1.159 243 A CA 1.423 53.436 52.037 -0.039 0.000 0.656 243 A CB -0.749 18.213 19.000 -0.063 0.000 0.800 243 A HN 0.963 nan 8.150 nan 0.000 0.453 244 I N -3.296 117.238 120.570 -0.059 0.000 3.783 244 I HA 0.104 4.274 4.170 0.000 0.000 0.310 244 I C 1.492 177.588 176.117 -0.034 0.000 1.274 244 I CA 1.113 62.379 61.300 -0.057 0.000 1.294 244 I CB 0.196 38.152 38.000 -0.074 0.000 1.051 244 I HN 0.206 nan 8.210 nan 0.000 0.435 245 S N 0.239 115.924 115.700 -0.026 0.000 2.554 245 S HA 0.409 4.879 4.470 0.000 0.000 0.226 245 S C 1.527 176.120 174.600 -0.011 0.000 0.980 245 S CA 0.216 58.406 58.200 -0.017 0.000 0.939 245 S CB 0.197 63.388 63.200 -0.014 0.000 0.832 245 S HN 0.753 nan 8.310 nan 0.000 0.486 246 G N 0.604 109.398 108.800 -0.010 0.000 2.198 246 G HA2 -0.102 3.858 3.960 0.000 0.000 0.260 246 G HA3 -0.102 3.858 3.960 0.000 0.000 0.260 246 G C 0.460 175.354 174.900 -0.011 0.000 1.025 246 G CA 0.030 45.128 45.100 -0.005 0.000 0.769 246 G HN 1.039 nan 8.290 nan 0.000 0.507 247 G N -0.950 107.841 108.800 -0.015 0.000 2.583 247 G HA2 0.711 4.671 3.960 0.000 0.000 0.280 247 G HA3 0.711 4.671 3.960 0.000 0.000 0.280 247 G C -0.183 174.696 174.900 -0.035 0.000 1.376 247 G CA -0.042 45.047 45.100 -0.018 0.000 1.043 247 G HN 0.763 nan 8.290 nan 0.000 0.538 248 K N -1.075 119.308 120.400 -0.029 0.000 2.535 248 K HA 0.615 4.935 4.320 0.000 0.000 0.251 248 K C -1.958 174.634 176.600 -0.013 0.000 0.942 248 K CA -0.681 55.581 56.287 -0.040 0.000 0.798 248 K CB 2.132 34.594 32.500 -0.062 0.000 1.267 248 K HN 0.443 nan 8.250 nan 0.000 0.434 249 I N 3.390 123.963 120.570 0.005 0.000 2.913 249 I HA 0.446 4.616 4.170 0.000 0.000 0.302 249 I C -1.671 174.472 176.117 0.043 0.000 1.246 249 I CA -1.014 60.298 61.300 0.022 0.000 1.010 249 I CB 2.379 40.407 38.000 0.046 0.000 1.259 249 I HN 0.412 nan 8.210 nan 0.000 0.434 250 V N 5.407 125.340 119.914 0.031 0.000 2.444 250 V HA 0.355 4.475 4.120 0.000 0.000 0.294 250 V C -0.672 175.457 176.094 0.058 0.000 1.022 250 V CA -0.601 61.738 62.300 0.064 0.000 0.850 250 V CB 1.272 33.102 31.823 0.011 0.000 0.992 250 V HN 0.752 nan 8.190 nan 0.000 0.426 251 C N 6.195 125.563 119.300 0.112 0.000 2.239 251 C HA 0.585 5.045 4.460 0.000 0.000 0.325 251 C C 0.659 175.717 174.990 0.114 0.000 1.231 251 C CA -1.109 57.956 59.018 0.078 0.000 1.652 251 C CB -0.205 27.593 27.740 0.097 0.000 2.284 251 C HN 0.747 nan 8.230 nan 0.000 0.499 252 R N 2.484 123.021 120.500 0.061 0.000 2.560 252 R HA 0.228 4.568 4.340 0.000 0.000 0.270 252 R C 0.472 176.809 176.300 0.061 0.000 1.074 252 R CA -0.248 55.899 56.100 0.078 0.000 1.140 252 R CB 0.141 30.457 30.300 0.027 0.000 1.073 252 R HN 0.764 nan 8.270 nan 0.000 0.527 253 N N -1.512 117.230 118.700 0.070 0.000 2.735 253 N HA -0.197 4.543 4.740 0.000 0.000 0.248 253 N C -0.858 174.672 175.510 0.032 0.000 1.083 253 N CA 1.205 54.278 53.050 0.039 0.000 0.703 253 N CB -1.029 37.465 38.487 0.013 0.000 1.005 253 N HN 0.725 nan 8.380 nan 0.000 0.550 254 A N -0.231 122.618 122.820 0.047 0.000 2.263 254 A HA 0.745 5.065 4.320 0.000 0.000 0.318 254 A C 0.194 177.771 177.584 -0.011 0.000 1.111 254 A CA -0.328 51.723 52.037 0.023 0.000 0.901 254 A CB 1.179 20.202 19.000 0.037 0.000 1.280 254 A HN 0.201 nan 8.150 nan 0.000 0.503 255 Q N -0.318 119.467 119.800 -0.026 0.000 2.878 255 Q HA 0.314 4.654 4.340 0.000 0.000 0.232 255 Q C -2.430 173.541 176.000 -0.048 0.000 0.893 255 Q CA -1.599 54.178 55.803 -0.044 0.000 0.742 255 Q CB 1.570 30.291 28.738 -0.028 0.000 1.354 255 Q HN 0.406 nan 8.270 nan 0.000 0.466 256 P HA -0.166 nan 4.420 nan 0.000 0.219 256 P C 0.440 177.712 177.300 -0.046 0.000 1.146 256 P CA 1.350 64.402 63.100 -0.080 0.000 0.808 256 P CB 0.221 31.828 31.700 -0.155 0.000 0.779 257 D N -1.270 119.106 120.400 -0.039 0.000 2.350 257 D HA -0.120 4.520 4.640 0.000 0.000 0.216 257 D C 1.205 177.523 176.300 0.029 0.000 0.968 257 D CA 1.352 55.345 54.000 -0.012 0.000 0.894 257 D CB -1.549 39.244 40.800 -0.011 0.000 0.909 257 D HN 0.224 nan 8.370 nan 0.000 0.520 258 T N -2.664 111.909 114.554 0.031 0.000 3.086 258 T HA 0.235 4.585 4.350 0.000 0.000 0.250 258 T C 1.166 175.919 174.700 0.089 0.000 1.074 258 T CA -0.271 61.874 62.100 0.075 0.000 0.988 258 T CB -0.262 68.608 68.868 0.004 0.000 0.988 258 T HN 0.196 nan 8.240 nan 0.000 0.530 259 L N 0.617 121.865 121.223 0.042 0.000 3.267 259 L HA 0.343 4.683 4.340 0.000 0.000 0.289 259 L C 0.925 177.803 176.870 0.013 0.000 1.260 259 L CA -0.334 54.519 54.840 0.022 0.000 1.034 259 L CB 0.419 42.486 42.059 0.014 0.000 1.413 259 L HN -0.010 nan 8.230 nan 0.000 0.594 260 D N 1.868 122.272 120.400 0.007 0.000 2.204 260 D HA -0.304 4.336 4.640 0.000 0.000 0.189 260 D C 2.110 178.416 176.300 0.009 0.000 1.006 260 D CA 2.080 56.078 54.000 -0.003 0.000 0.855 260 D CB 0.098 40.884 40.800 -0.024 0.000 0.946 260 D HN 0.419 nan 8.370 nan 0.000 0.448 261 A N 0.684 123.503 122.820 -0.002 0.000 1.933 261 A HA -0.102 4.218 4.320 0.000 0.000 0.218 261 A C 2.627 180.257 177.584 0.076 0.000 1.175 261 A CA 1.202 53.259 52.037 0.033 0.000 0.628 261 A CB -0.649 18.370 19.000 0.031 0.000 0.814 261 A HN 0.170 nan 8.150 nan 0.000 0.444 262 V N 0.080 120.002 119.914 0.012 0.000 2.358 262 V HA -0.228 3.892 4.120 0.000 0.000 0.246 262 V C 2.539 178.737 176.094 0.173 0.000 1.047 262 V CA 1.891 64.224 62.300 0.055 0.000 1.035 262 V CB -0.663 31.154 31.823 -0.010 0.000 0.658 262 V HN 0.576 nan 8.190 nan 0.000 0.452 263 L N -0.002 121.289 121.223 0.113 0.000 2.056 263 L HA -0.098 4.242 4.340 0.000 0.000 0.207 263 L C 2.741 179.678 176.870 0.113 0.000 1.078 263 L CA 1.428 56.337 54.840 0.114 0.000 0.749 263 L CB -0.852 41.243 42.059 0.061 0.000 0.901 263 L HN 0.345 nan 8.230 nan 0.000 0.433 264 A N 0.221 123.094 122.820 0.087 0.000 1.902 264 A HA -0.254 4.066 4.320 0.000 0.000 0.217 264 A C 2.317 179.961 177.584 0.100 0.000 1.181 264 A CA 2.000 54.081 52.037 0.074 0.000 0.623 264 A CB -0.376 18.653 19.000 0.049 0.000 0.818 264 A HN 0.201 nan 8.150 nan 0.000 0.443 265 K N -0.072 120.406 120.400 0.130 0.000 2.097 265 K HA 0.071 4.391 4.320 0.000 0.000 0.205 265 K C 1.710 178.482 176.600 0.285 0.000 1.050 265 K CA 1.197 57.580 56.287 0.159 0.000 0.938 265 K CB -0.525 32.013 32.500 0.064 0.000 0.718 265 K HN 0.468 nan 8.250 nan 0.000 0.442 266 L N -0.185 121.235 121.223 0.329 0.000 2.141 266 L HA -0.091 4.249 4.340 0.000 0.000 0.209 266 L C 2.427 179.391 176.870 0.158 0.000 1.094 266 L CA 1.070 56.074 54.840 0.273 0.000 0.763 266 L CB -0.232 41.971 42.059 0.241 0.000 0.908 266 L HN 0.122 nan 8.230 nan 0.000 0.437 267 R N 0.045 120.624 120.500 0.132 0.000 2.073 267 R HA -0.217 4.123 4.340 0.000 0.000 0.234 267 R C 2.229 178.583 176.300 0.090 0.000 1.134 267 R CA 1.657 57.816 56.100 0.097 0.000 0.952 267 R CB -0.282 30.065 30.300 0.079 0.000 0.850 267 R HN 0.316 nan 8.270 nan 0.000 0.433 268 E N 0.218 120.474 120.200 0.094 0.000 2.273 268 E HA -0.187 4.163 4.350 0.000 0.000 0.198 268 E C 1.018 177.668 176.600 0.082 0.000 1.002 268 E CA 1.172 57.618 56.400 0.078 0.000 0.828 268 E CB 0.032 29.775 29.700 0.071 0.000 0.747 268 E HN 0.412 nan 8.360 nan 0.000 0.491 269 A N -0.288 122.594 122.820 0.103 0.000 2.307 269 A HA 0.340 4.660 4.320 0.000 0.000 0.218 269 A C 1.502 179.122 177.584 0.061 0.000 1.228 269 A CA 0.689 52.774 52.037 0.081 0.000 0.857 269 A CB -0.075 18.976 19.000 0.086 0.000 0.897 269 A HN 0.437 nan 8.150 nan 0.000 0.495 270 G N -2.037 106.803 108.800 0.068 0.000 2.159 270 G HA2 0.126 4.086 3.960 0.000 0.000 0.227 270 G HA3 0.126 4.086 3.960 0.000 0.000 0.227 270 G C 0.361 175.310 174.900 0.081 0.000 0.986 270 G CA 0.128 45.269 45.100 0.068 0.000 0.651 270 G HN 1.535 nan 8.290 nan 0.000 0.523 271 A N 0.073 122.940 122.820 0.078 0.000 2.354 271 A HA 0.595 4.915 4.320 0.000 0.000 0.269 271 A C 0.064 177.703 177.584 0.091 0.000 1.109 271 A CA 0.449 52.531 52.037 0.074 0.000 0.800 271 A CB 0.692 19.730 19.000 0.063 0.000 1.045 271 A HN 0.549 nan 8.150 nan 0.000 0.489 272 D N 1.894 122.350 120.400 0.093 0.000 2.359 272 D HA 0.469 5.109 4.640 0.000 0.000 0.230 272 D C -0.735 175.618 176.300 0.088 0.000 1.118 272 D CA 0.119 54.191 54.000 0.121 0.000 0.844 272 D CB 0.076 41.007 40.800 0.217 0.000 1.059 272 D HN 0.333 nan 8.370 nan 0.000 0.493 273 I N 3.054 123.680 120.570 0.092 0.000 2.433 273 I HA 0.328 4.498 4.170 0.000 0.000 0.292 273 I C 0.114 176.288 176.117 0.095 0.000 1.001 273 I CA -0.734 60.620 61.300 0.090 0.000 1.119 273 I CB 1.821 39.865 38.000 0.074 0.000 1.289 273 I HN 0.253 nan 8.210 nan 0.000 0.438 274 E N 4.061 124.343 120.200 0.138 0.000 2.222 274 E HA 0.515 4.865 4.350 0.000 0.000 0.267 274 E C -0.962 175.631 176.600 -0.012 0.000 0.884 274 E CA -0.720 55.775 56.400 0.158 0.000 0.764 274 E CB 2.502 32.396 29.700 0.324 0.000 1.169 274 E HN 0.642 nan 8.360 nan 0.000 0.413 275 T N -0.734 113.632 114.554 -0.314 0.000 2.908 275 T HA 0.779 5.129 4.350 0.000 0.000 0.290 275 T C 0.275 174.247 174.700 -1.213 0.000 1.034 275 T CA -0.670 60.938 62.100 -0.818 0.000 1.010 275 T CB 1.996 70.611 68.868 -0.421 0.000 1.068 275 T HN 0.475 nan 8.240 nan 0.000 0.481 276 G N 0.403 108.051 108.800 -1.919 0.000 3.286 276 G HA2 0.485 4.445 3.960 0.000 0.000 0.166 276 G HA3 0.485 4.445 3.960 0.000 0.000 0.166 276 G C 0.308 174.841 174.900 -0.611 0.000 1.155 276 G CA -0.268 44.097 45.100 -1.225 0.000 0.871 276 G HN 0.673 nan 8.290 nan 0.000 0.637 277 E N -0.011 120.011 120.200 -0.297 0.000 2.057 277 E HA 0.011 4.361 4.350 0.000 0.000 0.190 277 E C 0.937 177.469 176.600 -0.114 0.000 0.969 277 E CA 1.569 57.899 56.400 -0.118 0.000 0.812 277 E CB 0.136 29.847 29.700 0.019 0.000 0.777 277 E HN 0.441 nan 8.360 nan 0.000 0.455 278 D N -0.366 120.019 120.400 -0.024 0.000 2.720 278 D HA 0.075 4.715 4.640 0.000 0.000 0.285 278 D C -0.204 176.169 176.300 0.122 0.000 1.359 278 D CA -0.528 53.492 54.000 0.033 0.000 0.818 278 D CB -0.601 40.248 40.800 0.082 0.000 1.108 278 D HN 0.288 nan 8.370 nan 0.000 0.474 279 W N -0.164 121.137 121.300 0.001 0.000 3.074 279 W HA 0.680 5.340 4.660 0.000 0.000 0.332 279 W C -2.177 174.349 176.519 0.011 0.000 1.253 279 W CA -1.271 56.076 57.345 0.003 0.000 1.180 279 W CB 0.554 30.012 29.460 -0.002 0.000 1.445 279 W HN -0.301 nan 8.180 nan 0.000 0.573 280 I N 2.767 123.506 120.570 0.281 0.000 2.692 280 I HA 0.303 4.473 4.170 0.000 0.000 0.293 280 I C -0.307 176.031 176.117 0.370 0.000 1.200 280 I CA -0.647 60.746 61.300 0.156 0.000 1.036 280 I CB 2.590 40.617 38.000 0.046 0.000 1.258 280 I HN 0.483 nan 8.210 nan 0.000 0.421 281 S N 6.699 122.630 115.700 0.385 0.000 2.536 281 S HA 0.898 5.368 4.470 0.000 0.000 0.298 281 S C -1.104 173.590 174.600 0.157 0.000 1.083 281 S CA -0.709 57.652 58.200 0.268 0.000 0.995 281 S CB 2.466 65.837 63.200 0.284 0.000 1.058 281 S HN 0.673 nan 8.310 nan 0.000 0.488 282 L N 1.845 123.123 121.223 0.090 0.000 2.464 282 L HA 0.709 5.049 4.340 0.000 0.000 0.266 282 L C -2.159 174.703 176.870 -0.014 0.000 0.965 282 L CA -0.307 54.562 54.840 0.050 0.000 0.833 282 L CB 2.054 44.148 42.059 0.059 0.000 1.296 282 L HN 0.837 nan 8.230 nan 0.000 0.405 283 D N 4.510 124.864 120.400 -0.078 0.000 2.787 283 D HA 0.370 5.010 4.640 0.000 0.000 0.246 283 D C 0.132 176.289 176.300 -0.238 0.000 1.150 283 D CA -0.436 53.427 54.000 -0.227 0.000 0.864 283 D CB 1.944 42.475 40.800 -0.447 0.000 1.481 283 D HN 0.491 nan 8.370 nan 0.000 0.509 284 M N 1.648 121.151 119.600 -0.162 0.000 2.428 284 M HA 0.056 4.536 4.480 0.000 0.000 0.239 284 M C 0.124 176.436 176.300 0.019 0.000 1.121 284 M CA 0.073 55.346 55.300 -0.046 0.000 1.019 284 M CB -0.697 31.894 32.600 -0.015 0.000 1.485 284 M HN 0.493 nan 8.290 nan 0.000 0.484 285 H N 0.355 119.438 119.070 0.020 0.000 2.713 285 H HA -0.169 4.387 4.556 0.000 0.000 0.311 285 H C 1.316 176.652 175.328 0.013 0.000 1.175 285 H CA 0.971 57.029 56.048 0.017 0.000 1.143 285 H CB -2.068 27.704 29.762 0.018 0.000 1.434 285 H HN 0.668 nan 8.280 nan 0.000 0.418 286 G N -0.459 108.379 108.800 0.064 0.000 2.166 286 G HA2 -0.339 3.621 3.960 0.000 0.000 0.260 286 G HA3 -0.339 3.621 3.960 0.000 0.000 0.260 286 G C 0.386 175.314 174.900 0.046 0.000 0.986 286 G CA 0.973 46.101 45.100 0.047 0.000 0.683 286 G HN 0.456 nan 8.290 nan 0.000 0.527 287 K N -0.155 120.279 120.400 0.056 0.000 2.168 287 K HA 0.584 4.904 4.320 0.000 0.000 0.239 287 K C 0.792 177.409 176.600 0.029 0.000 0.999 287 K CA -0.892 55.422 56.287 0.045 0.000 0.900 287 K CB 1.115 33.652 32.500 0.061 0.000 1.111 287 K HN 0.284 nan 8.250 nan 0.000 0.452 288 R N 1.297 121.811 120.500 0.023 0.000 2.560 288 R HA 0.257 4.597 4.340 0.000 0.000 0.270 288 R C -1.927 174.382 176.300 0.015 0.000 1.074 288 R CA -1.459 54.650 56.100 0.014 0.000 1.140 288 R CB 0.153 30.461 30.300 0.013 0.000 1.073 288 R HN 0.454 nan 8.270 nan 0.000 0.527 289 P HA 0.130 nan 4.420 nan 0.000 0.276 289 P C -1.165 176.142 177.300 0.013 0.000 1.252 289 P CA -0.307 62.795 63.100 0.003 0.000 0.802 289 P CB 0.800 32.484 31.700 -0.026 0.000 1.035 290 K N 0.531 120.944 120.400 0.022 0.000 2.206 290 K HA 0.525 4.845 4.320 0.000 0.000 0.264 290 K C 0.096 176.714 176.600 0.030 0.000 0.967 290 K CA -0.674 55.629 56.287 0.028 0.000 0.844 290 K CB 1.769 34.289 32.500 0.034 0.000 1.099 290 K HN 0.561 nan 8.250 nan 0.000 0.441 291 A N 2.286 125.121 122.820 0.025 0.000 2.520 291 A HA 0.283 4.603 4.320 0.000 0.000 0.235 291 A C 0.367 177.971 177.584 0.033 0.000 1.065 291 A CA -0.145 51.907 52.037 0.025 0.000 0.764 291 A CB 0.023 19.032 19.000 0.014 0.000 1.002 291 A HN 0.579 nan 8.150 nan 0.000 0.502 292 V N -0.866 119.074 119.914 0.044 0.000 3.160 292 V HA 0.852 4.972 4.120 0.000 0.000 0.310 292 V C -0.222 175.871 176.094 -0.001 0.000 1.181 292 V CA -0.616 61.706 62.300 0.037 0.000 1.047 292 V CB 1.680 33.551 31.823 0.082 0.000 1.068 292 V HN 0.816 nan 8.190 nan 0.000 0.441 293 T N 1.885 116.418 114.554 -0.035 0.000 2.767 293 T HA 0.726 5.076 4.350 0.000 0.000 0.284 293 T C -0.500 174.111 174.700 -0.147 0.000 0.973 293 T CA -0.290 61.767 62.100 -0.070 0.000 0.996 293 T CB 1.257 70.094 68.868 -0.052 0.000 0.927 293 T HN 0.771 nan 8.240 nan 0.000 0.456 294 V N 3.798 123.586 119.914 -0.209 0.000 2.656 294 V HA 0.637 4.757 4.120 0.000 0.000 0.307 294 V C -0.120 175.823 176.094 -0.253 0.000 1.051 294 V CA -1.021 61.036 62.300 -0.405 0.000 0.893 294 V CB 2.085 33.435 31.823 -0.788 0.000 0.999 294 V HN 0.762 nan 8.190 nan 0.000 0.426 295 R N 2.472 122.845 120.500 -0.211 0.000 2.473 295 R HA 0.504 4.844 4.340 0.000 0.000 0.303 295 R C -0.164 176.153 176.300 0.028 0.000 1.002 295 R CA -0.301 55.763 56.100 -0.060 0.000 0.884 295 R CB 1.606 31.888 30.300 -0.031 0.000 1.173 295 R HN 0.912 nan 8.270 nan 0.000 0.464 296 T N 1.266 115.881 114.554 0.102 0.000 2.918 296 T HA 0.679 5.029 4.350 0.000 0.000 0.302 296 T C 0.114 174.874 174.700 0.100 0.000 1.045 296 T CA -0.118 62.103 62.100 0.201 0.000 1.114 296 T CB 1.562 70.552 68.868 0.203 0.000 0.965 296 T HN 0.696 nan 8.240 nan 0.000 0.540 297 A N 3.217 126.090 122.820 0.089 0.000 2.540 297 A HA 0.750 5.070 4.320 0.000 0.000 0.291 297 A C -3.133 174.467 177.584 0.027 0.000 1.083 297 A CA -1.735 50.322 52.037 0.033 0.000 0.650 297 A CB 0.217 19.231 19.000 0.023 0.000 1.292 297 A HN 0.648 nan 8.150 nan 0.000 0.435 298 P HA 0.211 nan 4.420 nan 0.000 0.267 298 P C -0.415 176.908 177.300 0.038 0.000 1.200 298 P CA 0.460 63.572 63.100 0.021 0.000 0.772 298 P CB 0.130 31.830 31.700 0.001 0.000 0.855 299 H N 4.532 123.588 119.070 -0.024 0.000 2.972 299 H HA 0.024 4.580 4.556 0.000 0.000 0.343 299 H C -1.100 174.216 175.328 -0.020 0.000 1.054 299 H CA -0.823 55.208 56.048 -0.028 0.000 1.412 299 H CB 0.199 29.944 29.762 -0.028 0.000 1.385 299 H HN 0.329 nan 8.280 nan 0.000 0.600 300 P HA 0.129 nan 4.420 nan 0.000 0.255 300 P C -0.359 176.743 177.300 -0.330 0.000 1.301 300 P CA 0.166 62.747 63.100 -0.866 0.000 0.817 300 P CB -0.047 31.273 31.700 -0.633 0.000 1.259 301 A N 0.359 123.092 122.820 -0.146 0.000 2.251 301 A HA 0.296 4.616 4.320 0.000 0.000 0.278 301 A C -0.242 177.351 177.584 0.014 0.000 1.206 301 A CA -0.603 51.414 52.037 -0.034 0.000 0.822 301 A CB -0.509 18.493 19.000 0.004 0.000 1.187 301 A HN 0.142 nan 8.150 nan 0.000 0.504 302 F N 1.825 121.735 119.950 -0.067 0.000 2.590 302 F HA 0.227 4.754 4.527 -0.000 0.000 0.389 302 F C -1.597 174.183 175.800 -0.034 0.000 1.049 302 F CA -1.268 56.682 58.000 -0.084 0.000 1.199 302 F CB 0.502 39.418 39.000 -0.140 0.000 1.058 302 F HN 0.256 nan 8.300 nan 0.000 0.556 303 P HA 0.001 nan 4.420 nan 0.000 0.279 303 P C 0.251 177.479 177.300 -0.120 0.000 1.239 303 P CA -0.166 62.801 63.100 -0.223 0.000 0.789 303 P CB 1.558 33.117 31.700 -0.234 0.000 0.933 304 T N 0.648 115.234 114.554 0.053 0.000 2.915 304 T HA -0.113 4.237 4.350 0.000 0.000 0.269 304 T C 1.112 175.869 174.700 0.096 0.000 1.071 304 T CA 1.424 63.612 62.100 0.148 0.000 1.132 304 T CB -0.698 68.319 68.868 0.248 0.000 0.878 304 T HN 0.321 nan 8.240 nan 0.000 0.479 305 D N 0.384 120.798 120.400 0.023 0.000 2.378 305 D HA 0.008 4.648 4.640 0.000 0.000 0.222 305 D C 1.394 177.698 176.300 0.006 0.000 0.980 305 D CA 0.635 54.634 54.000 -0.002 0.000 0.907 305 D CB 0.118 40.901 40.800 -0.029 0.000 0.899 305 D HN 0.420 nan 8.370 nan 0.000 0.527 306 M N -0.148 119.446 119.600 -0.011 0.000 2.337 306 M HA 0.026 4.506 4.480 0.000 0.000 0.256 306 M C 1.731 178.253 176.300 0.369 0.000 1.075 306 M CA 0.123 55.479 55.300 0.093 0.000 1.024 306 M CB 0.170 32.667 32.600 -0.171 0.000 1.429 306 M HN -0.035 nan 8.290 nan 0.000 0.497 307 Q N 1.146 121.159 119.800 0.354 0.000 2.077 307 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 307 Q C 1.728 177.903 176.000 0.292 0.000 0.989 307 Q CA 2.345 58.398 55.803 0.416 0.000 0.853 307 Q CB 0.032 28.958 28.738 0.314 0.000 0.907 307 Q HN 0.464 nan 8.270 nan 0.000 0.418 308 A N 0.400 123.264 122.820 0.073 0.000 1.898 308 A HA -0.222 4.098 4.320 0.000 0.000 0.216 308 A C 2.005 179.546 177.584 -0.072 0.000 1.181 308 A CA 1.620 53.496 52.037 -0.269 0.000 0.620 308 A CB -0.490 18.122 19.000 -0.645 0.000 0.819 308 A HN 0.476 nan 8.150 nan 0.000 0.442 309 Q N -1.163 118.667 119.800 0.051 0.000 2.084 309 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 309 Q C 1.593 177.647 176.000 0.091 0.000 0.978 309 Q CA 1.665 57.502 55.803 0.056 0.000 0.844 309 Q CB -0.449 28.345 28.738 0.093 0.000 0.898 309 Q HN 0.685 nan 8.270 nan 0.000 0.426 310 F N -0.128 119.897 119.950 0.125 0.000 2.407 310 F HA -0.086 4.441 4.527 0.000 0.000 0.299 310 F C 2.106 177.948 175.800 0.070 0.000 1.097 310 F CA 1.021 59.088 58.000 0.112 0.000 1.422 310 F CB -0.231 38.853 39.000 0.140 0.000 1.067 310 F HN 0.018 nan 8.300 nan 0.000 0.539 311 T N 0.480 115.180 114.554 0.242 0.000 2.737 311 T HA -0.184 4.166 4.350 0.000 0.000 0.265 311 T C 2.043 176.808 174.700 0.109 0.000 1.038 311 T CA 1.307 63.527 62.100 0.201 0.000 1.144 311 T CB -0.579 68.510 68.868 0.369 0.000 0.866 311 T HN 0.143 nan 8.240 nan 0.000 0.434 312 L N 1.466 122.736 121.223 0.079 0.000 2.043 312 L HA -0.041 4.299 4.340 0.000 0.000 0.212 312 L C 2.200 179.053 176.870 -0.028 0.000 1.075 312 L CA 1.598 56.450 54.840 0.020 0.000 0.752 312 L CB -1.006 41.043 42.059 -0.017 0.000 0.891 312 L HN 0.296 nan 8.230 nan 0.000 0.432 313 L N -0.434 120.739 121.223 -0.084 0.000 1.989 313 L HA -0.268 4.072 4.340 0.000 0.000 0.211 313 L C 2.322 179.155 176.870 -0.061 0.000 1.071 313 L CA 1.943 56.701 54.840 -0.136 0.000 0.749 313 L CB -0.636 41.217 42.059 -0.343 0.000 0.890 313 L HN 0.386 nan 8.230 nan 0.000 0.431 314 N N 0.120 118.810 118.700 -0.017 0.000 2.104 314 N HA -0.194 4.546 4.740 0.000 0.000 0.190 314 N C 1.852 177.362 175.510 -0.000 0.000 1.024 314 N CA 1.655 54.706 53.050 0.003 0.000 0.853 314 N CB -0.496 38.001 38.487 0.017 0.000 1.008 314 N HN 0.403 nan 8.380 nan 0.000 0.424 315 L N 0.671 121.895 121.223 0.002 0.000 2.353 315 L HA -0.060 4.280 4.340 0.000 0.000 0.220 315 L C 1.325 178.197 176.870 0.003 0.000 1.133 315 L CA 0.630 55.473 54.840 0.005 0.000 0.798 315 L CB -0.157 41.904 42.059 0.004 0.000 0.922 315 L HN 0.088 nan 8.230 nan 0.000 0.445 316 V N -4.924 114.986 119.914 -0.006 0.000 3.159 316 V HA 0.545 4.665 4.120 0.000 0.000 0.333 316 V C 0.660 176.753 176.094 -0.003 0.000 1.424 316 V CA -0.236 62.060 62.300 -0.006 0.000 1.125 316 V CB -0.245 31.567 31.823 -0.019 0.000 1.075 316 V HN 0.107 nan 8.190 nan 0.000 0.482 317 A N 0.412 123.233 122.820 0.002 0.000 2.247 317 A HA 0.789 5.109 4.320 0.000 0.000 0.313 317 A C -0.059 177.537 177.584 0.021 0.000 1.109 317 A CA -0.686 51.355 52.037 0.006 0.000 0.890 317 A CB 0.665 19.667 19.000 0.002 0.000 1.239 317 A HN 0.544 nan 8.150 nan 0.000 0.506 318 E N -0.472 119.741 120.200 0.022 0.000 2.249 318 E HA 0.495 4.845 4.350 0.000 0.000 0.280 318 E C 0.373 176.992 176.600 0.031 0.000 1.016 318 E CA 0.527 56.944 56.400 0.029 0.000 0.830 318 E CB 1.249 30.964 29.700 0.025 0.000 1.081 318 E HN 1.364 nan 8.360 nan 0.000 0.395 319 G N 1.952 110.776 108.800 0.041 0.000 2.660 319 G HA2 -0.185 3.775 3.960 0.000 0.000 0.247 319 G HA3 -0.185 3.775 3.960 0.000 0.000 0.247 319 G C -0.575 174.355 174.900 0.050 0.000 1.328 319 G CA -0.763 44.363 45.100 0.043 0.000 0.884 319 G HN 0.473 nan 8.290 nan 0.000 0.531 320 T N 0.600 115.177 114.554 0.038 0.000 2.823 320 T HA 0.736 5.086 4.350 0.000 0.000 0.279 320 T C 0.637 175.314 174.700 -0.039 0.000 0.998 320 T CA 0.484 62.580 62.100 -0.006 0.000 0.994 320 T CB 1.629 70.508 68.868 0.019 0.000 0.960 320 T HN 1.638 nan 8.240 nan 0.000 0.448 321 G N 0.683 109.437 108.800 -0.077 0.000 2.569 321 G HA2 0.664 4.624 3.960 0.000 0.000 0.300 321 G HA3 0.664 4.624 3.960 0.000 0.000 0.300 321 G C -1.513 173.336 174.900 -0.084 0.000 1.269 321 G CA -0.631 44.436 45.100 -0.056 0.000 0.959 321 G HN 0.668 nan 8.290 nan 0.000 0.478 322 V N 1.843 121.720 119.914 -0.062 0.000 2.483 322 V HA 0.381 4.501 4.120 0.000 0.000 0.297 322 V C -0.630 175.434 176.094 -0.051 0.000 1.027 322 V CA -0.731 61.529 62.300 -0.066 0.000 0.855 322 V CB 1.527 33.317 31.823 -0.055 0.000 0.995 322 V HN 0.574 nan 8.190 nan 0.000 0.424 323 I N 3.737 124.288 120.570 -0.032 0.000 2.328 323 I HA 0.397 4.567 4.170 0.000 0.000 0.287 323 I C 0.212 176.378 176.117 0.082 0.000 1.012 323 I CA 0.060 61.372 61.300 0.020 0.000 1.195 323 I CB 1.425 39.487 38.000 0.103 0.000 1.350 323 I HN 0.508 nan 8.210 nan 0.000 0.464 324 T N 5.546 120.140 114.554 0.067 0.000 2.772 324 T HA 0.251 4.601 4.350 0.000 0.000 0.288 324 T C 0.092 174.873 174.700 0.134 0.000 0.994 324 T CA -0.533 61.631 62.100 0.108 0.000 0.951 324 T CB 1.489 70.384 68.868 0.044 0.000 0.933 324 T HN 0.325 nan 8.240 nan 0.000 0.447 325 E N 2.486 122.804 120.200 0.197 0.000 2.115 325 E HA 0.228 4.578 4.350 0.000 0.000 0.282 325 E C 0.708 177.338 176.600 0.050 0.000 0.987 325 E CA -0.097 56.367 56.400 0.107 0.000 0.797 325 E CB 1.413 31.107 29.700 -0.010 0.000 1.086 325 E HN 0.794 nan 8.360 nan 0.000 0.397 326 T N 0.516 115.084 114.554 0.024 0.000 3.085 326 T HA 0.198 4.548 4.350 0.000 0.000 0.264 326 T C 1.169 175.819 174.700 -0.082 0.000 1.019 326 T CA -0.235 61.855 62.100 -0.017 0.000 0.910 326 T CB 0.103 68.965 68.868 -0.010 0.000 1.059 326 T HN 0.246 nan 8.240 nan 0.000 0.542 327 I N -0.412 120.090 120.570 -0.113 0.000 3.039 327 I HA 0.437 4.607 4.170 0.000 0.000 0.270 327 I C -0.033 175.714 176.117 -0.616 0.000 1.150 327 I CA 0.054 61.156 61.300 -0.331 0.000 1.448 327 I CB -0.281 37.553 38.000 -0.277 0.000 1.197 327 I HN 0.213 nan 8.210 nan 0.000 0.450 328 F N 0.952 120.864 119.950 -0.064 0.000 2.540 328 F HA 0.367 4.894 4.527 0.000 0.000 0.317 328 F C 1.417 177.144 175.800 -0.121 0.000 1.104 328 F CA -0.624 57.325 58.000 -0.085 0.000 0.913 328 F CB 1.742 40.684 39.000 -0.097 0.000 1.170 328 F HN -0.196 nan 8.300 nan 0.000 0.450 329 E N 0.508 120.748 120.200 0.066 0.000 2.318 329 E HA -0.053 4.297 4.350 0.000 0.000 0.193 329 E C 0.346 176.929 176.600 -0.028 0.000 0.998 329 E CA 0.607 57.011 56.400 0.008 0.000 0.859 329 E CB 0.100 29.814 29.700 0.023 0.000 0.812 329 E HN 0.358 nan 8.360 nan 0.000 0.492 330 N N 1.019 119.708 118.700 -0.019 0.000 2.914 330 N HA 0.059 4.799 4.740 0.000 0.000 0.304 330 N C -0.568 174.866 175.510 -0.127 0.000 1.727 330 N CA -0.015 53.006 53.050 -0.048 0.000 0.986 330 N CB 0.137 38.625 38.487 0.002 0.000 1.297 330 N HN -0.086 nan 8.380 nan 0.000 0.490 331 R N 1.234 121.532 120.500 -0.338 0.000 2.903 331 R HA 0.263 4.603 4.340 0.000 0.000 0.363 331 R C -0.570 175.543 176.300 -0.310 0.000 1.161 331 R CA -0.122 55.798 56.100 -0.300 0.000 1.109 331 R CB -0.163 29.990 30.300 -0.245 0.000 1.399 331 R HN 0.199 nan 8.270 nan 0.000 0.587 332 F N 0.113 120.078 119.950 0.024 0.000 2.814 332 F HA 0.158 4.685 4.527 -0.000 0.000 0.326 332 F C 1.405 177.072 175.800 -0.221 0.000 1.159 332 F CA -0.668 57.242 58.000 -0.150 0.000 1.234 332 F CB 0.824 39.744 39.000 -0.134 0.000 1.016 332 F HN 0.082 nan 8.300 nan 0.000 0.510 333 M N 0.168 119.822 119.600 0.090 0.000 2.202 333 M HA -0.207 4.273 4.480 0.000 0.000 0.262 333 M C 2.543 178.867 176.300 0.041 0.000 1.063 333 M CA 1.712 57.047 55.300 0.057 0.000 1.097 333 M CB -1.300 31.336 32.600 0.059 0.000 1.382 333 M HN 0.431 nan 8.290 nan 0.000 0.413 334 H N -0.564 118.548 119.070 0.071 0.000 2.462 334 H HA 0.055 4.611 4.556 0.000 0.000 0.292 334 H C 2.082 177.438 175.328 0.047 0.000 1.049 334 H CA 1.075 57.153 56.048 0.050 0.000 1.334 334 H CB -1.373 28.420 29.762 0.052 0.000 1.404 334 H HN 0.199 nan 8.280 nan 0.000 0.544 335 V N 2.625 122.299 119.914 -0.401 0.000 2.219 335 V HA -0.215 3.905 4.120 0.000 0.000 0.248 335 V C -0.148 175.888 176.094 -0.096 0.000 1.053 335 V CA 2.539 64.698 62.300 -0.235 0.000 1.009 335 V CB -1.549 30.099 31.823 -0.291 0.000 0.636 335 V HN 0.404 nan 8.190 nan 0.000 0.445 336 P HA -0.158 nan 4.420 nan 0.000 0.215 336 P C 1.672 178.962 177.300 -0.016 0.000 1.157 336 P CA 1.438 64.518 63.100 -0.033 0.000 0.874 336 P CB -0.088 31.602 31.700 -0.017 0.000 0.790 337 E N -0.399 119.801 120.200 -0.001 0.000 2.049 337 E HA -0.171 4.179 4.350 0.000 0.000 0.198 337 E C 2.177 178.782 176.600 0.008 0.000 1.007 337 E CA 1.151 57.559 56.400 0.014 0.000 0.809 337 E CB -1.118 28.605 29.700 0.039 0.000 0.749 337 E HN 0.302 nan 8.360 nan 0.000 0.450 338 L N 0.407 121.638 121.223 0.013 0.000 2.046 338 L HA -0.162 4.178 4.340 0.000 0.000 0.208 338 L C 2.625 179.473 176.870 -0.037 0.000 1.077 338 L CA 0.821 55.662 54.840 0.002 0.000 0.747 338 L CB -0.410 41.665 42.059 0.028 0.000 0.896 338 L HN 0.103 nan 8.230 nan 0.000 0.432 339 I N -0.434 120.110 120.570 -0.044 0.000 2.264 339 I HA -0.298 3.872 4.170 0.000 0.000 0.248 339 I C 2.581 178.662 176.117 -0.060 0.000 1.111 339 I CA 1.248 62.509 61.300 -0.065 0.000 1.382 339 I CB -0.282 37.696 38.000 -0.036 0.000 1.060 339 I HN 0.226 nan 8.210 nan 0.000 0.418 340 R N 0.066 120.546 120.500 -0.033 0.000 2.237 340 R HA -0.028 4.312 4.340 0.000 0.000 0.219 340 R C 1.825 178.108 176.300 -0.029 0.000 1.080 340 R CA 0.893 56.980 56.100 -0.022 0.000 0.995 340 R CB -0.137 30.159 30.300 -0.008 0.000 0.875 340 R HN 0.410 nan 8.270 nan 0.000 0.462 341 M N -0.907 118.670 119.600 -0.038 0.000 2.495 341 M HA 0.137 4.617 4.480 0.000 0.000 0.237 341 M C 0.690 176.950 176.300 -0.067 0.000 1.131 341 M CA 0.441 55.718 55.300 -0.038 0.000 1.032 341 M CB 1.195 33.779 32.600 -0.026 0.000 1.513 341 M HN 0.413 nan 8.290 nan 0.000 0.488 342 G N 0.239 108.973 108.800 -0.111 0.000 2.192 342 G HA2 -0.131 3.829 3.960 0.000 0.000 0.193 342 G HA3 -0.131 3.829 3.960 0.000 0.000 0.193 342 G C 0.157 174.841 174.900 -0.360 0.000 0.999 342 G CA -0.144 44.844 45.100 -0.188 0.000 0.659 342 G HN 0.606 nan 8.290 nan 0.000 0.503 343 A N 0.518 123.178 122.820 -0.266 0.000 2.366 343 A HA 0.655 4.975 4.320 0.000 0.000 0.249 343 A C -0.030 177.315 177.584 -0.399 0.000 1.084 343 A CA -0.033 51.848 52.037 -0.260 0.000 0.794 343 A CB 0.271 19.210 19.000 -0.102 0.000 1.034 343 A HN 0.488 nan 8.150 nan 0.000 0.491 344 H N 0.173 119.268 119.070 0.041 0.000 2.887 344 H HA 0.626 5.182 4.556 0.000 0.000 0.300 344 H C -0.300 175.083 175.328 0.092 0.000 1.038 344 H CA 0.259 56.349 56.048 0.070 0.000 1.352 344 H CB 1.100 30.913 29.762 0.085 0.000 1.473 344 H HN 0.885 nan 8.280 nan 0.000 0.503 345 A N 2.973 125.875 122.820 0.137 0.000 2.539 345 A HA 0.634 4.954 4.320 0.000 0.000 0.296 345 A C -0.900 176.689 177.584 0.009 0.000 1.073 345 A CA -0.883 51.170 52.037 0.027 0.000 0.700 345 A CB 2.025 20.988 19.000 -0.061 0.000 1.296 345 A HN 0.619 nan 8.150 nan 0.000 0.405 346 E N 1.243 121.414 120.200 -0.047 0.000 2.218 346 E HA 0.494 4.844 4.350 0.000 0.000 0.263 346 E C -1.360 175.162 176.600 -0.130 0.000 0.879 346 E CA -0.360 56.011 56.400 -0.048 0.000 0.762 346 E CB 2.249 31.957 29.700 0.014 0.000 1.166 346 E HN 0.529 nan 8.360 nan 0.000 0.415 347 I N 2.661 123.146 120.570 -0.141 0.000 2.297 347 I HA 0.141 4.311 4.170 0.000 0.000 0.291 347 I C -0.123 175.936 176.117 -0.096 0.000 1.033 347 I CA -0.142 61.039 61.300 -0.198 0.000 1.253 347 I CB 0.717 38.595 38.000 -0.204 0.000 1.396 347 I HN 0.439 nan 8.210 nan 0.000 0.476 348 E N 5.349 125.500 120.200 -0.081 0.000 2.256 348 E HA 0.336 4.686 4.350 0.000 0.000 0.243 348 E C 0.164 176.774 176.600 0.016 0.000 0.925 348 E CA -0.136 56.250 56.400 -0.022 0.000 0.748 348 E CB 1.373 31.060 29.700 -0.020 0.000 1.206 348 E HN 0.737 nan 8.360 nan 0.000 0.428 349 S N 3.726 119.454 115.700 0.046 0.000 4.151 349 S HA -0.288 4.182 4.470 0.000 0.000 0.617 349 S C 0.895 175.600 174.600 0.176 0.000 1.878 349 S CA 1.829 60.080 58.200 0.086 0.000 4.245 349 S CB -1.071 62.164 63.200 0.059 0.000 0.205 349 S HN 0.813 nan 8.310 nan 0.000 0.468 350 N N 2.711 121.516 118.700 0.176 0.000 2.268 350 N HA 0.194 4.934 4.740 0.000 0.000 0.204 350 N C 0.162 175.888 175.510 0.360 0.000 1.124 350 N CA 1.071 54.288 53.050 0.277 0.000 0.838 350 N CB -0.130 38.441 38.487 0.141 0.000 0.994 350 N HN 0.973 nan 8.380 nan 0.000 0.489 351 T N -3.105 111.568 114.554 0.198 0.000 2.901 351 T HA 0.692 5.042 4.350 0.000 0.000 0.293 351 T C -0.808 173.766 174.700 -0.210 0.000 1.084 351 T CA -0.741 61.397 62.100 0.063 0.000 1.008 351 T CB 2.058 70.939 68.868 0.021 0.000 1.170 351 T HN -0.161 nan 8.240 nan 0.000 0.509 352 V N 2.205 121.963 119.914 -0.259 0.000 2.623 352 V HA 0.426 4.546 4.120 0.000 0.000 0.304 352 V C -0.788 175.182 176.094 -0.207 0.000 1.054 352 V CA -0.993 61.095 62.300 -0.353 0.000 0.882 352 V CB 1.689 33.191 31.823 -0.536 0.000 1.002 352 V HN 0.834 nan 8.190 nan 0.000 0.424 353 I N 3.441 123.893 120.570 -0.196 0.000 2.342 353 I HA 0.346 4.516 4.170 0.000 0.000 0.291 353 I C 0.108 176.036 176.117 -0.315 0.000 1.010 353 I CA -0.183 60.980 61.300 -0.229 0.000 1.308 353 I CB 0.971 38.846 38.000 -0.209 0.000 1.400 353 I HN 0.554 nan 8.210 nan 0.000 0.488 354 C N 6.216 125.330 119.300 -0.311 0.000 2.281 354 C HA 0.368 4.828 4.460 0.000 0.000 0.325 354 C C 0.383 175.182 174.990 -0.318 0.000 1.282 354 C CA -0.629 58.240 59.018 -0.248 0.000 1.640 354 C CB 0.001 27.677 27.740 -0.105 0.000 2.288 354 C HN 0.583 nan 8.230 nan 0.000 0.507 355 H N 1.914 121.004 119.070 0.032 0.000 2.680 355 H HA 0.255 4.811 4.556 0.000 0.000 0.260 355 H C 0.790 176.154 175.328 0.061 0.000 1.328 355 H CA 0.043 56.119 56.048 0.046 0.000 1.269 355 H CB 0.778 30.576 29.762 0.060 0.000 1.446 355 H HN 0.958 nan 8.280 nan 0.000 0.527 356 G N 2.174 111.040 108.800 0.110 0.000 2.287 356 G HA2 0.203 4.163 3.960 0.000 0.000 0.235 356 G HA3 0.203 4.163 3.960 0.000 0.000 0.235 356 G C 0.539 175.496 174.900 0.095 0.000 1.258 356 G CA -0.090 45.056 45.100 0.077 0.000 0.884 356 G HN 0.422 nan 8.290 nan 0.000 0.518 357 V N 0.414 120.370 119.914 0.070 0.000 2.881 357 V HA 0.632 4.752 4.120 0.000 0.000 0.316 357 V C 1.125 177.241 176.094 0.037 0.000 1.070 357 V CA -0.493 61.850 62.300 0.072 0.000 0.976 357 V CB 1.984 33.844 31.823 0.061 0.000 1.038 357 V HN 0.725 nan 8.190 nan 0.000 0.446 358 E N 1.304 121.525 120.200 0.036 0.000 2.150 358 E HA -0.005 4.345 4.350 0.000 0.000 0.193 358 E C 0.599 177.205 176.600 0.011 0.000 0.985 358 E CA 1.606 58.019 56.400 0.022 0.000 0.814 358 E CB 0.137 29.851 29.700 0.023 0.000 0.752 358 E HN 0.786 nan 8.360 nan 0.000 0.466 359 K N -0.469 119.935 120.400 0.007 0.000 2.557 359 K HA 0.302 4.622 4.320 0.000 0.000 0.261 359 K C -1.495 175.097 176.600 -0.014 0.000 0.932 359 K CA -0.632 55.654 56.287 -0.003 0.000 0.829 359 K CB 0.783 33.284 32.500 0.001 0.000 1.358 359 K HN 0.070 nan 8.250 nan 0.000 0.430 360 L N 1.659 122.871 121.223 -0.020 0.000 2.375 360 L HA 0.511 4.851 4.340 0.000 0.000 0.268 360 L C -0.119 176.739 176.870 -0.021 0.000 1.058 360 L CA -0.913 53.910 54.840 -0.029 0.000 0.803 360 L CB 1.979 44.020 42.059 -0.030 0.000 1.212 360 L HN 0.581 nan 8.230 nan 0.000 0.451 361 S N -0.240 115.446 115.700 -0.023 0.000 2.501 361 S HA 0.546 5.016 4.470 0.000 0.000 0.301 361 S C 0.177 174.771 174.600 -0.011 0.000 1.096 361 S CA -0.670 57.522 58.200 -0.014 0.000 1.063 361 S CB 1.807 64.999 63.200 -0.012 0.000 1.042 361 S HN 0.777 nan 8.310 nan 0.000 0.494 362 G N 1.050 109.847 108.800 -0.005 0.000 2.664 362 G HA2 0.531 4.491 3.960 0.000 0.000 0.242 362 G HA3 0.531 4.491 3.960 0.000 0.000 0.242 362 G C -0.277 174.624 174.900 0.001 0.000 1.225 362 G CA 0.208 45.307 45.100 -0.001 0.000 0.849 362 G HN 1.059 nan 8.290 nan 0.000 0.581 363 A N 0.393 123.216 122.820 0.006 0.000 2.544 363 A HA 0.613 4.933 4.320 0.000 0.000 0.291 363 A C -0.707 176.886 177.584 0.014 0.000 1.055 363 A CA -0.730 51.312 52.037 0.008 0.000 0.651 363 A CB 0.731 19.733 19.000 0.003 0.000 1.296 363 A HN 0.658 nan 8.150 nan 0.000 0.431 364 Q N 0.289 120.099 119.800 0.016 0.000 2.279 364 Q HA 0.521 4.861 4.340 0.000 0.000 0.256 364 Q C -0.165 175.847 176.000 0.021 0.000 0.937 364 Q CA -0.436 55.379 55.803 0.021 0.000 0.933 364 Q CB 1.546 30.296 28.738 0.019 0.000 1.189 364 Q HN 1.082 nan 8.270 nan 0.000 0.417 365 V N -0.375 119.554 119.914 0.026 0.000 3.160 365 V HA 0.832 4.952 4.120 0.000 0.000 0.310 365 V C -0.796 175.316 176.094 0.029 0.000 1.181 365 V CA -1.026 61.290 62.300 0.026 0.000 1.047 365 V CB 2.611 34.450 31.823 0.026 0.000 1.068 365 V HN 0.802 nan 8.190 nan 0.000 0.441 366 M N 1.533 121.150 119.600 0.028 0.000 2.523 366 M HA 0.818 5.298 4.480 0.000 0.000 0.287 366 M C -1.969 174.341 176.300 0.017 0.000 1.160 366 M CA 0.106 55.422 55.300 0.026 0.000 0.902 366 M CB 1.738 34.358 32.600 0.033 0.000 1.752 366 M HN 1.794 nan 8.290 nan 0.000 0.504 367 A N 1.602 124.418 122.820 -0.006 0.000 2.574 367 A HA 0.661 4.981 4.320 0.000 0.000 0.297 367 A C 0.209 177.696 177.584 -0.163 0.000 1.062 367 A CA 0.123 52.132 52.037 -0.046 0.000 0.686 367 A CB 1.103 20.089 19.000 -0.023 0.000 1.285 367 A HN 0.940 nan 8.150 nan 0.000 0.403 368 T N -1.845 112.558 114.554 -0.252 0.000 3.107 368 T HA 0.180 4.530 4.350 0.000 0.000 0.249 368 T C 0.157 174.362 174.700 -0.824 0.000 1.096 368 T CA 0.987 62.718 62.100 -0.615 0.000 1.012 368 T CB -0.391 68.311 68.868 -0.276 0.000 0.977 368 T HN 0.630 nan 8.240 nan 0.000 0.527 369 D N 0.388 120.533 120.400 -0.425 0.000 2.193 369 D HA 0.374 5.014 4.640 0.000 0.000 0.244 369 D C 1.143 177.314 176.300 -0.215 0.000 1.064 369 D CA -0.794 53.026 54.000 -0.300 0.000 0.845 369 D CB 1.268 41.958 40.800 -0.182 0.000 1.148 369 D HN -0.061 nan 8.370 nan 0.000 0.464 370 L N 4.728 125.868 121.223 -0.139 0.000 1.991 370 L HA -0.258 4.082 4.340 0.000 0.000 0.221 370 L C 1.906 178.807 176.870 0.051 0.000 1.079 370 L CA 1.879 56.728 54.840 0.014 0.000 0.778 370 L CB -0.351 41.752 42.059 0.074 0.000 0.893 370 L HN 0.490 nan 8.230 nan 0.000 0.437 371 R N 0.002 120.518 120.500 0.026 0.000 2.075 371 R HA 0.016 4.356 4.340 0.000 0.000 0.232 371 R C 2.250 178.501 176.300 -0.082 0.000 1.126 371 R CA 1.403 57.512 56.100 0.016 0.000 0.963 371 R CB -1.618 28.680 30.300 -0.003 0.000 0.858 371 R HN 0.574 nan 8.270 nan 0.000 0.435 372 A N 0.665 123.416 122.820 -0.114 0.000 1.902 372 A HA -0.146 4.174 4.320 0.000 0.000 0.217 372 A C 2.435 179.972 177.584 -0.078 0.000 1.181 372 A CA 1.910 53.863 52.037 -0.140 0.000 0.623 372 A CB -0.604 18.379 19.000 -0.029 0.000 0.818 372 A HN 0.341 nan 8.150 nan 0.000 0.443 373 S N -0.486 115.171 115.700 -0.072 0.000 2.368 373 S HA -0.007 4.463 4.470 0.000 0.000 0.224 373 S C 2.179 176.733 174.600 -0.076 0.000 1.029 373 S CA 1.467 59.636 58.200 -0.052 0.000 0.988 373 S CB -0.452 62.720 63.200 -0.046 0.000 0.838 373 S HN 0.792 nan 8.310 nan 0.000 0.462 374 A N 0.803 123.539 122.820 -0.140 0.000 1.933 374 A HA -0.024 4.296 4.320 0.000 0.000 0.218 374 A C 2.343 179.813 177.584 -0.189 0.000 1.175 374 A CA 2.035 53.914 52.037 -0.263 0.000 0.628 374 A CB -0.972 17.750 19.000 -0.463 0.000 0.814 374 A HN 0.592 nan 8.150 nan 0.000 0.444 375 S N 0.066 115.683 115.700 -0.137 0.000 2.402 375 S HA -0.053 4.417 4.470 0.000 0.000 0.229 375 S C 1.739 176.296 174.600 -0.071 0.000 1.021 375 S CA 1.272 59.405 58.200 -0.111 0.000 0.974 375 S CB -0.416 62.713 63.200 -0.119 0.000 0.800 375 S HN 0.512 nan 8.310 nan 0.000 0.484 376 L N 1.091 122.286 121.223 -0.046 0.000 2.093 376 L HA -0.056 4.284 4.340 0.000 0.000 0.208 376 L C 2.277 179.133 176.870 -0.023 0.000 1.085 376 L CA 0.745 55.577 54.840 -0.013 0.000 0.755 376 L CB -0.616 41.450 42.059 0.011 0.000 0.904 376 L HN 0.211 nan 8.230 nan 0.000 0.435 377 V N -0.043 119.845 119.914 -0.043 0.000 2.427 377 V HA -0.257 3.863 4.120 0.000 0.000 0.248 377 V C 2.374 178.415 176.094 -0.089 0.000 1.051 377 V CA 1.384 63.651 62.300 -0.055 0.000 1.048 377 V CB -0.319 31.452 31.823 -0.087 0.000 0.666 377 V HN 0.345 nan 8.190 nan 0.000 0.456 378 L N 0.205 121.363 121.223 -0.108 0.000 2.046 378 L HA -0.158 4.182 4.340 0.000 0.000 0.208 378 L C 2.751 179.581 176.870 -0.066 0.000 1.077 378 L CA 1.633 56.413 54.840 -0.100 0.000 0.747 378 L CB -0.823 41.166 42.059 -0.116 0.000 0.896 378 L HN 0.378 nan 8.230 nan 0.000 0.432 379 A N 0.234 123.024 122.820 -0.052 0.000 1.972 379 A HA -0.118 4.202 4.320 0.000 0.000 0.219 379 A C 2.352 179.919 177.584 -0.028 0.000 1.169 379 A CA 1.681 53.697 52.037 -0.034 0.000 0.635 379 A CB -1.029 17.959 19.000 -0.019 0.000 0.810 379 A HN 0.461 nan 8.150 nan 0.000 0.446 380 G N -1.241 107.543 108.800 -0.028 0.000 2.421 380 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 380 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 380 G C 1.481 176.364 174.900 -0.028 0.000 1.143 380 G CA 1.155 46.243 45.100 -0.021 0.000 0.784 380 G HN 0.518 nan 8.290 nan 0.000 0.541 381 C N 0.928 120.203 119.300 -0.042 0.000 2.425 381 C HA 0.003 4.463 4.460 0.000 0.000 0.277 381 C C 2.655 177.627 174.990 -0.029 0.000 1.280 381 C CA 0.912 59.905 59.018 -0.041 0.000 1.744 381 C CB -0.892 26.818 27.740 -0.050 0.000 1.989 381 C HN 0.656 nan 8.230 nan 0.000 0.491 382 I N -0.753 119.800 120.570 -0.029 0.000 3.860 382 I HA 0.353 4.523 4.170 0.000 0.000 0.319 382 I C 1.021 177.127 176.117 -0.018 0.000 1.279 382 I CA -0.050 61.237 61.300 -0.023 0.000 1.220 382 I CB -0.417 37.568 38.000 -0.025 0.000 1.027 382 I HN 0.081 nan 8.210 nan 0.000 0.428 383 A N 1.648 124.457 122.820 -0.018 0.000 2.304 383 A HA 0.357 4.677 4.320 0.000 0.000 0.271 383 A C -0.079 177.499 177.584 -0.010 0.000 1.091 383 A CA -0.251 51.777 52.037 -0.015 0.000 0.812 383 A CB 0.383 19.375 19.000 -0.014 0.000 1.056 383 A HN 0.392 nan 8.150 nan 0.000 0.489 384 E N 0.323 120.518 120.200 -0.008 0.000 2.257 384 E HA 0.470 4.820 4.350 0.000 0.000 0.278 384 E C 0.771 177.369 176.600 -0.003 0.000 1.049 384 E CA 1.486 57.883 56.400 -0.005 0.000 0.876 384 E CB 0.019 29.717 29.700 -0.003 0.000 1.035 384 E HN 1.638 nan 8.360 nan 0.000 0.419 385 G N 3.176 111.974 108.800 -0.002 0.000 2.545 385 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 385 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 385 G C -0.510 174.391 174.900 0.001 0.000 1.314 385 G CA -0.351 44.750 45.100 0.000 0.000 0.906 385 G HN 0.657 nan 8.290 nan 0.000 0.563 386 T N 1.138 115.694 114.554 0.005 0.000 2.829 386 T HA 0.677 5.027 4.350 0.000 0.000 0.282 386 T C -0.060 174.647 174.700 0.011 0.000 0.990 386 T CA 0.399 62.504 62.100 0.009 0.000 1.028 386 T CB 1.537 70.413 68.868 0.012 0.000 0.951 386 T HN 0.740 nan 8.240 nan 0.000 0.460 387 T N 2.616 117.179 114.554 0.015 0.000 2.841 387 T HA 0.546 4.896 4.350 0.000 0.000 0.283 387 T C -0.608 174.113 174.700 0.036 0.000 1.000 387 T CA -0.484 61.628 62.100 0.020 0.000 0.977 387 T CB 1.302 70.178 68.868 0.013 0.000 0.979 387 T HN 0.314 nan 8.240 nan 0.000 0.446 388 V N 3.895 123.833 119.914 0.040 0.000 2.384 388 V HA 0.458 4.578 4.120 0.000 0.000 0.287 388 V C -0.303 175.825 176.094 0.057 0.000 1.020 388 V CA -0.721 61.612 62.300 0.054 0.000 0.850 388 V CB 1.766 33.614 31.823 0.041 0.000 0.987 388 V HN 0.701 nan 8.190 nan 0.000 0.436 389 V N 4.000 123.964 119.914 0.084 0.000 2.328 389 V HA 0.370 4.490 4.120 0.000 0.000 0.278 389 V C -0.101 176.019 176.094 0.042 0.000 1.021 389 V CA -0.476 61.869 62.300 0.075 0.000 0.838 389 V CB 1.497 33.395 31.823 0.124 0.000 0.999 389 V HN 0.852 nan 8.190 nan 0.000 0.447 390 D N 3.568 123.984 120.400 0.027 0.000 2.312 390 D HA 0.390 5.030 4.640 0.000 0.000 0.248 390 D C 0.659 176.964 176.300 0.009 0.000 1.086 390 D CA -0.315 53.694 54.000 0.015 0.000 0.948 390 D CB 0.661 41.478 40.800 0.029 0.000 1.162 390 D HN 0.500 nan 8.370 nan 0.000 0.446 391 R N 1.328 121.837 120.500 0.015 0.000 3.267 391 R HA -0.162 4.178 4.340 0.000 0.000 0.254 391 R C 1.111 177.335 176.300 -0.126 0.000 0.993 391 R CA 0.588 56.700 56.100 0.020 0.000 0.670 391 R CB -2.209 28.118 30.300 0.045 0.000 1.125 391 R HN 0.548 nan 8.270 nan 0.000 0.434 392 I N -2.367 118.115 120.570 -0.147 0.000 3.334 392 I HA -0.170 4.000 4.170 0.000 0.000 0.282 392 I C 2.091 178.116 176.117 -0.153 0.000 1.313 392 I CA 0.588 61.761 61.300 -0.210 0.000 1.396 392 I CB -0.505 37.164 38.000 -0.552 0.000 1.054 392 I HN 0.362 nan 8.210 nan 0.000 0.495 393 Y N 0.507 120.691 120.300 -0.193 0.000 2.256 393 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 393 Y C 2.414 178.245 175.900 -0.115 0.000 1.155 393 Y CA 1.308 59.302 58.100 -0.176 0.000 1.203 393 Y CB -1.406 36.920 38.460 -0.224 0.000 0.980 393 Y HN 0.155 nan 8.280 nan 0.000 0.530 394 H N 0.816 119.601 119.070 -0.475 0.000 2.319 394 H HA -0.139 4.417 4.556 0.000 0.000 0.299 394 H C 2.374 177.668 175.328 -0.057 0.000 1.092 394 H CA 2.097 57.960 56.048 -0.309 0.000 1.302 394 H CB -0.382 29.154 29.762 -0.376 0.000 1.373 394 H HN 0.461 nan 8.280 nan 0.000 0.497 395 I N 1.034 121.662 120.570 0.095 0.000 2.163 395 I HA -0.258 3.912 4.170 0.000 0.000 0.243 395 I C 2.034 178.280 176.117 0.216 0.000 1.085 395 I CA 1.321 62.716 61.300 0.159 0.000 1.347 395 I CB -0.234 37.815 38.000 0.082 0.000 1.044 395 I HN 0.092 nan 8.210 nan 0.000 0.408 396 D N 0.754 121.236 120.400 0.137 0.000 2.228 396 D HA -0.186 4.454 4.640 0.000 0.000 0.203 396 D C 2.244 178.629 176.300 0.142 0.000 0.988 396 D CA 1.187 55.273 54.000 0.142 0.000 0.864 396 D CB -0.269 40.587 40.800 0.094 0.000 0.928 396 D HN 0.373 nan 8.370 nan 0.000 0.469 397 R N -0.489 120.093 120.500 0.137 0.000 2.193 397 R HA 0.102 4.442 4.340 0.000 0.000 0.213 397 R C 1.998 178.356 176.300 0.097 0.000 1.055 397 R CA 0.959 57.127 56.100 0.113 0.000 0.995 397 R CB 0.176 30.545 30.300 0.114 0.000 0.893 397 R HN 0.140 nan 8.270 nan 0.000 0.459 398 G N -1.320 107.557 108.800 0.129 0.000 2.833 398 G HA2 0.047 4.007 3.960 0.000 0.000 0.214 398 G HA3 0.047 4.007 3.960 0.000 0.000 0.214 398 G C -0.325 174.537 174.900 -0.064 0.000 1.075 398 G CA -0.128 44.990 45.100 0.029 0.000 0.799 398 G HN 0.052 nan 8.290 nan 0.000 0.541 399 Y N 0.753 121.093 120.300 0.067 0.000 2.331 399 Y HA 0.453 5.003 4.550 0.000 0.000 0.334 399 Y C -0.083 175.881 175.900 0.107 0.000 0.960 399 Y CA -1.412 56.742 58.100 0.090 0.000 1.130 399 Y CB 1.730 40.244 38.460 0.090 0.000 1.164 399 Y HN 0.032 nan 8.280 nan 0.000 0.458 400 E N 4.130 124.466 120.200 0.228 0.000 2.223 400 E HA 0.249 4.599 4.350 0.000 0.000 0.282 400 E C -0.125 176.588 176.600 0.189 0.000 1.046 400 E CA -0.353 56.148 56.400 0.169 0.000 0.857 400 E CB 0.350 30.112 29.700 0.104 0.000 1.055 400 E HN 0.690 nan 8.360 nan 0.000 0.409 401 R N 3.247 123.848 120.500 0.167 0.000 3.405 401 R HA -0.241 4.099 4.340 0.000 0.000 0.258 401 R C 1.013 177.419 176.300 0.176 0.000 1.030 401 R CA 0.397 56.587 56.100 0.150 0.000 0.691 401 R CB -1.809 28.550 30.300 0.098 0.000 1.093 401 R HN 0.734 nan 8.270 nan 0.000 0.448 402 I N 1.206 121.913 120.570 0.228 0.000 2.194 402 I HA -0.305 3.865 4.170 0.000 0.000 0.246 402 I C 2.366 178.532 176.117 0.081 0.000 1.093 402 I CA 2.357 63.785 61.300 0.214 0.000 1.355 402 I CB -0.175 37.894 38.000 0.114 0.000 1.046 402 I HN 0.398 nan 8.210 nan 0.000 0.413 403 E N 0.096 120.310 120.200 0.024 0.000 2.058 403 E HA -0.291 4.059 4.350 0.000 0.000 0.194 403 E C 1.729 178.304 176.600 -0.043 0.000 0.997 403 E CA 1.875 58.201 56.400 -0.124 0.000 0.801 403 E CB -0.173 29.532 29.700 0.008 0.000 0.746 403 E HN 0.535 nan 8.360 nan 0.000 0.450 404 D N 0.285 120.698 120.400 0.023 0.000 2.144 404 D HA -0.120 4.520 4.640 0.000 0.000 0.200 404 D C 1.821 178.119 176.300 -0.003 0.000 0.978 404 D CA 1.036 55.044 54.000 0.013 0.000 0.833 404 D CB -0.072 40.744 40.800 0.027 0.000 0.961 404 D HN 0.230 nan 8.370 nan 0.000 0.470 405 K N 0.089 120.499 120.400 0.017 0.000 2.103 405 K HA 0.024 4.344 4.320 0.000 0.000 0.204 405 K C 2.253 178.854 176.600 0.003 0.000 1.052 405 K CA 0.425 56.685 56.287 -0.045 0.000 0.945 405 K CB 0.058 32.492 32.500 -0.110 0.000 0.722 405 K HN 0.131 nan 8.250 nan 0.000 0.443 406 L N 0.499 121.771 121.223 0.081 0.000 2.131 406 L HA -0.069 4.271 4.340 0.000 0.000 0.206 406 L C 2.692 179.557 176.870 -0.009 0.000 1.087 406 L CA 0.834 55.712 54.840 0.064 0.000 0.767 406 L CB -0.247 41.810 42.059 -0.004 0.000 0.917 406 L HN 0.141 nan 8.230 nan 0.000 0.441 407 R N 0.588 121.068 120.500 -0.034 0.000 2.096 407 R HA -0.159 4.181 4.340 0.000 0.000 0.235 407 R C 2.132 178.416 176.300 -0.027 0.000 1.127 407 R CA 1.409 57.488 56.100 -0.036 0.000 0.968 407 R CB -0.178 30.101 30.300 -0.035 0.000 0.861 407 R HN 0.318 nan 8.270 nan 0.000 0.440 408 A N 0.368 123.170 122.820 -0.030 0.000 2.168 408 A HA 0.024 4.344 4.320 0.000 0.000 0.215 408 A C 1.827 179.390 177.584 -0.036 0.000 1.152 408 A CA 0.608 52.623 52.037 -0.036 0.000 0.716 408 A CB -0.094 18.876 19.000 -0.050 0.000 0.794 408 A HN 0.351 nan 8.150 nan 0.000 0.465 409 L N -1.754 119.453 121.223 -0.027 0.000 2.592 409 L HA 0.234 4.574 4.340 0.000 0.000 0.227 409 L C 1.561 178.425 176.870 -0.010 0.000 1.127 409 L CA 0.638 55.469 54.840 -0.015 0.000 0.884 409 L CB 0.183 42.251 42.059 0.016 0.000 1.065 409 L HN 0.551 nan 8.230 nan 0.000 0.457 410 G N -0.146 108.645 108.800 -0.015 0.000 2.168 410 G HA2 -0.196 3.764 3.960 0.000 0.000 0.197 410 G HA3 -0.196 3.764 3.960 0.000 0.000 0.197 410 G C 0.351 175.239 174.900 -0.019 0.000 0.997 410 G CA -0.135 44.956 45.100 -0.016 0.000 0.658 410 G HN 0.405 nan 8.290 nan 0.000 0.513 411 A N 0.048 122.853 122.820 -0.025 0.000 2.407 411 A HA 0.575 4.895 4.320 0.000 0.000 0.248 411 A C 0.565 178.123 177.584 -0.043 0.000 1.082 411 A CA 0.218 52.232 52.037 -0.039 0.000 0.785 411 A CB 0.357 19.322 19.000 -0.059 0.000 1.020 411 A HN 0.512 nan 8.150 nan 0.000 0.489 412 N N 1.794 120.470 118.700 -0.040 0.000 2.645 412 N HA 0.342 5.082 4.740 0.000 0.000 0.233 412 N C -1.338 174.144 175.510 -0.046 0.000 1.058 412 N CA 0.026 53.056 53.050 -0.032 0.000 0.942 412 N CB 0.251 38.726 38.487 -0.020 0.000 1.210 412 N HN 0.645 nan 8.380 nan 0.000 0.512 413 I N 1.254 121.787 120.570 -0.062 0.000 2.619 413 I HA 0.375 4.545 4.170 0.000 0.000 0.292 413 I C -1.239 174.853 176.117 -0.042 0.000 1.100 413 I CA -0.681 60.563 61.300 -0.092 0.000 1.043 413 I CB 2.070 39.933 38.000 -0.228 0.000 1.239 413 I HN 0.355 nan 8.210 nan 0.000 0.420 414 E N 7.603 127.821 120.200 0.030 0.000 2.256 414 E HA 0.349 4.699 4.350 0.000 0.000 0.268 414 E C -1.316 175.429 176.600 0.242 0.000 0.877 414 E CA -0.930 55.530 56.400 0.100 0.000 0.757 414 E CB 1.804 31.546 29.700 0.070 0.000 1.183 414 E HN 0.626 nan 8.360 nan 0.000 0.418 415 R N 3.903 124.569 120.500 0.277 0.000 2.234 415 R HA 0.301 4.641 4.340 0.000 0.000 0.324 415 R C -1.248 175.125 176.300 0.122 0.000 1.054 415 R CA -0.342 55.934 56.100 0.294 0.000 0.912 415 R CB 0.830 31.293 30.300 0.271 0.000 1.030 415 R HN 0.279 nan 8.270 nan 0.000 0.455 416 V N 6.537 126.494 119.914 0.072 0.000 2.370 416 V HA 0.205 4.325 4.120 0.000 0.000 0.283 416 V C 0.396 176.490 176.094 0.001 0.000 1.023 416 V CA -0.725 61.597 62.300 0.036 0.000 0.857 416 V CB 1.209 33.054 31.823 0.036 0.000 0.985 416 V HN 0.797 nan 8.190 nan 0.000 0.443 417 K N 2.719 123.120 120.400 0.002 0.000 3.013 417 K HA 0.532 4.852 4.320 0.000 0.000 0.321 417 K C 1.235 177.828 176.600 -0.012 0.000 1.004 417 K CA 0.632 56.911 56.287 -0.012 0.000 1.441 417 K CB -0.345 32.151 32.500 -0.006 0.000 1.653 417 K HN 0.970 nan 8.250 nan 0.000 0.661 418 G N 0.691 109.484 108.800 -0.012 0.000 2.564 418 G HA2 -0.321 3.639 3.960 0.000 0.000 0.273 418 G HA3 -0.321 3.639 3.960 0.000 0.000 0.273 418 G C -0.335 174.556 174.900 -0.015 0.000 1.242 418 G CA 0.953 46.047 45.100 -0.010 0.000 0.951 418 G HN 0.612 nan 8.290 nan 0.000 0.564 419 E N 0.000 120.194 120.200 -0.010 0.000 2.725 419 E HA 0.000 4.350 4.350 0.000 0.000 0.291 419 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 419 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 419 E HN 0.000 nan 8.360 nan 0.000 0.440