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 1iz3_1_A DATA FIRST_RESID 12 DATA SEQUENCE GSGEPREEAG ALGPAWDESQ LRSYSFPTRP IPRLSQSDPR AEELIENEEP DATA SEQUENCE VVLTDTNLVY PALKWDLEYL QENIGNGDFS VYSASTHKFL YYDEKKXANF DATA SEQUENCE QNFKPRSNRE EXKFHEFVEK LQDIQQRGGE ERLYLQQTLN DTVGGKIVXD DATA SEQUENCE FLGFNWNWIN KQQGKRGWGQ LTSNLLLIGX EGNVTPAHYD EQQNFFAQIK DATA SEQUENCE GYKRCILFPP DQFECLYPYP VHHPCDRQSQ VDFDNPDYER FPNFQNVVGY DATA SEQUENCE ETVVGPGDVL YIPXYWWHHI ESLLNGGITI TVNFWYKGAP TPKRIEYPLK DATA SEQUENCE AHQKVAIXRN IEKXLGEALG NPQEVGPLLN TXIKGRYN 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 12 G C 0.000 174.965 174.900 0.109 0.000 0.946 12 G CA 0.000 45.150 45.100 0.084 0.000 0.502 13 S N 1.082 116.863 115.700 0.135 0.000 2.593 13 S HA 0.492 4.962 4.470 -0.000 0.000 0.217 13 S C 1.357 176.101 174.600 0.239 0.000 0.966 13 S CA 1.176 59.474 58.200 0.162 0.000 0.914 13 S CB 0.102 63.386 63.200 0.141 0.000 0.776 13 S HN 2.142 nan 8.310 nan 0.000 0.523 14 G N 2.279 111.194 108.800 0.192 0.000 2.860 14 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.553 14 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.553 14 G C -0.659 174.353 174.900 0.187 0.000 1.439 14 G CA -0.447 44.757 45.100 0.173 0.000 0.879 14 G HN 0.710 nan 8.290 nan 0.000 0.545 15 E N 0.483 120.728 120.200 0.075 0.000 2.354 15 E HA 0.470 4.820 4.350 -0.000 0.000 0.269 15 E C -2.304 174.171 176.600 -0.209 0.000 1.036 15 E CA -1.394 54.976 56.400 -0.049 0.000 0.876 15 E CB 0.221 29.877 29.700 -0.072 0.000 1.009 15 E HN 0.391 nan 8.360 nan 0.000 0.416 16 P HA -0.090 nan 4.420 nan 0.000 0.266 16 P C -0.603 176.254 177.300 -0.739 0.000 1.186 16 P CA 0.303 62.488 63.100 -1.524 0.000 0.767 16 P CB 0.463 31.230 31.700 -1.555 0.000 0.820 17 R N 1.829 121.975 120.500 -0.590 0.000 2.490 17 R HA 0.230 4.570 4.340 -0.000 0.000 0.278 17 R C 0.291 176.483 176.300 -0.180 0.000 1.069 17 R CA -0.566 55.440 56.100 -0.157 0.000 1.080 17 R CB 0.547 30.905 30.300 0.098 0.000 1.030 17 R HN 0.453 nan 8.270 nan 0.000 0.491 18 E N 2.184 122.324 120.200 -0.101 0.000 2.259 18 E HA 0.042 4.392 4.350 -0.000 0.000 0.281 18 E C -0.427 176.160 176.600 -0.022 0.000 1.027 18 E CA -0.350 56.001 56.400 -0.081 0.000 0.838 18 E CB 1.246 30.909 29.700 -0.062 0.000 1.066 18 E HN 0.325 nan 8.360 nan 0.000 0.401 19 E N 1.030 121.223 120.200 -0.012 0.000 2.398 19 E HA 0.241 4.591 4.350 -0.000 0.000 0.263 19 E C -0.531 176.082 176.600 0.023 0.000 1.046 19 E CA -0.138 56.282 56.400 0.033 0.000 0.908 19 E CB 0.737 30.463 29.700 0.043 0.000 0.963 19 E HN 0.521 nan 8.360 nan 0.000 0.431 20 A N 2.478 125.318 122.820 0.034 0.000 2.445 20 A HA 0.479 4.798 4.320 -0.000 0.000 0.242 20 A C 0.897 178.492 177.584 0.018 0.000 1.075 20 A CA 0.288 52.338 52.037 0.022 0.000 0.777 20 A CB -0.237 18.778 19.000 0.025 0.000 1.013 20 A HN 1.039 nan 8.150 nan 0.000 0.493 21 G N 0.427 109.233 108.800 0.011 0.000 2.289 21 G HA2 0.195 4.155 3.960 -0.000 0.000 0.280 21 G HA3 0.195 4.155 3.960 -0.000 0.000 0.280 21 G C 0.943 175.846 174.900 0.006 0.000 1.089 21 G CA 0.887 45.993 45.100 0.009 0.000 0.939 21 G HN 2.612 nan 8.290 nan 0.000 0.499 22 A N -1.789 121.032 122.820 0.001 0.000 2.624 22 A HA -0.226 4.094 4.320 -0.000 0.000 0.302 22 A C 1.650 179.232 177.584 -0.003 0.000 1.504 22 A CA 1.801 53.835 52.037 -0.005 0.000 0.804 22 A CB -1.386 17.610 19.000 -0.006 0.000 1.020 22 A HN 1.490 nan 8.150 nan 0.000 0.444 23 L N -0.843 120.381 121.223 0.003 0.000 2.599 23 L HA 0.372 4.712 4.340 -0.000 0.000 0.230 23 L C 1.446 178.314 176.870 -0.003 0.000 1.141 23 L CA 0.608 55.453 54.840 0.008 0.000 0.877 23 L CB -0.606 41.467 42.059 0.024 0.000 1.009 23 L HN 1.380 nan 8.230 nan 0.000 0.447 24 G N 0.628 109.416 108.800 -0.021 0.000 2.707 24 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.686 24 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.686 24 G C -2.795 172.060 174.900 -0.075 0.000 1.315 24 G CA -1.078 43.996 45.100 -0.044 0.000 0.832 24 G HN -0.014 nan 8.290 nan 0.000 0.573 25 P HA 0.311 nan 4.420 nan 0.000 0.264 25 P C 1.168 178.335 177.300 -0.221 0.000 1.183 25 P CA 0.923 63.891 63.100 -0.220 0.000 0.763 25 P CB 0.812 32.346 31.700 -0.277 0.000 0.807 26 A N 4.101 126.757 122.820 -0.274 0.000 1.873 26 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 26 A C 0.823 178.260 177.584 -0.246 0.000 1.193 26 A CA 1.761 53.657 52.037 -0.236 0.000 0.629 26 A CB -1.104 17.759 19.000 -0.228 0.000 0.826 26 A HN 0.825 nan 8.150 nan 0.000 0.447 27 W N -1.645 119.445 121.300 -0.349 0.000 3.039 27 W HA 0.649 5.309 4.660 -0.000 0.000 0.354 27 W C -1.515 174.924 176.519 -0.133 0.000 1.206 27 W CA -0.356 56.839 57.345 -0.250 0.000 1.134 27 W CB 0.615 29.888 29.460 -0.312 0.000 1.493 27 W HN 0.183 nan 8.180 nan 0.000 0.591 28 D N -0.220 120.190 120.400 0.015 0.000 2.645 28 D HA 0.122 4.762 4.640 -0.000 0.000 0.228 28 D C 0.343 176.751 176.300 0.180 0.000 1.148 28 D CA -0.417 53.534 54.000 -0.081 0.000 0.860 28 D CB 2.154 42.913 40.800 -0.069 0.000 1.548 28 D HN 0.769 nan 8.370 nan 0.000 0.460 29 E N 0.907 121.171 120.200 0.107 0.000 2.136 29 E HA -0.302 4.047 4.350 -0.000 0.000 0.202 29 E C 1.627 178.294 176.600 0.111 0.000 1.019 29 E CA 2.387 58.876 56.400 0.148 0.000 0.819 29 E CB -0.063 29.681 29.700 0.074 0.000 0.739 29 E HN 0.519 nan 8.360 nan 0.000 0.458 30 S N -0.280 115.462 115.700 0.071 0.000 2.465 30 S HA -0.207 4.263 4.470 -0.000 0.000 0.241 30 S C 1.655 176.291 174.600 0.061 0.000 1.000 30 S CA 1.230 59.459 58.200 0.047 0.000 0.964 30 S CB -0.193 63.026 63.200 0.030 0.000 0.763 30 S HN 0.385 nan 8.310 nan 0.000 0.512 31 Q N 0.209 120.074 119.800 0.108 0.000 2.451 31 Q HA 0.324 4.664 4.340 -0.000 0.000 0.206 31 Q C -0.162 175.889 176.000 0.086 0.000 0.947 31 Q CA 0.148 56.015 55.803 0.107 0.000 0.937 31 Q CB -0.006 28.825 28.738 0.155 0.000 1.025 31 Q HN 0.577 nan 8.270 nan 0.000 0.511 32 L N 1.413 122.684 121.223 0.079 0.000 2.292 32 L HA 0.340 4.680 4.340 -0.000 0.000 0.284 32 L C 0.273 177.124 176.870 -0.032 0.000 1.065 32 L CA -0.531 54.338 54.840 0.048 0.000 0.806 32 L CB 1.046 43.147 42.059 0.069 0.000 1.175 32 L HN 0.015 nan 8.230 nan 0.000 0.431 33 R N 1.107 121.558 120.500 -0.081 0.000 2.679 33 R HA 0.250 4.590 4.340 -0.000 0.000 0.269 33 R C -0.224 175.733 176.300 -0.572 0.000 1.076 33 R CA -0.355 55.577 56.100 -0.280 0.000 1.160 33 R CB 0.781 30.930 30.300 -0.252 0.000 1.054 33 R HN 0.563 nan 8.270 nan 0.000 0.507 34 S N 1.161 116.532 115.700 -0.548 0.000 2.537 34 S HA 0.349 4.819 4.470 -0.000 0.000 0.275 34 S C -0.996 173.217 174.600 -0.646 0.000 1.272 34 S CA -0.372 57.550 58.200 -0.464 0.000 1.050 34 S CB 0.430 63.508 63.200 -0.203 0.000 0.961 34 S HN 0.342 nan 8.310 nan 0.000 0.496 35 Y N -0.096 120.126 120.300 -0.130 0.000 2.581 35 Y HA 0.294 4.843 4.550 -0.000 0.000 0.345 35 Y C 0.881 176.587 175.900 -0.323 0.000 1.036 35 Y CA -1.226 56.724 58.100 -0.250 0.000 1.042 35 Y CB 1.664 39.772 38.460 -0.586 0.000 1.289 35 Y HN 0.646 nan 8.280 nan 0.000 0.471 36 S N 1.155 116.860 115.700 0.010 0.000 2.767 36 S HA 0.341 4.811 4.470 -0.000 0.000 0.253 36 S C -0.793 173.808 174.600 0.003 0.000 1.082 36 S CA -0.267 57.966 58.200 0.056 0.000 1.148 36 S CB -1.393 61.982 63.200 0.291 0.000 0.808 36 S HN 0.473 nan 8.310 nan 0.000 0.466 37 F N -2.128 117.824 119.950 0.002 0.000 2.703 37 F HA 0.770 5.297 4.527 -0.000 0.000 0.308 37 F C -3.146 172.652 175.800 -0.004 0.000 1.126 37 F CA -2.323 55.629 58.000 -0.080 0.000 0.959 37 F CB -0.102 38.761 39.000 -0.227 0.000 1.297 37 F HN -0.106 nan 8.300 nan 0.000 0.441 38 P HA 0.522 nan 4.420 nan 0.000 0.274 38 P C -0.981 176.453 177.300 0.223 0.000 1.256 38 P CA -0.195 62.986 63.100 0.135 0.000 0.795 38 P CB 1.616 33.353 31.700 0.061 0.000 1.038 39 T N -2.124 112.495 114.554 0.109 0.000 2.942 39 T HA 0.511 4.861 4.350 -0.000 0.000 0.327 39 T C -0.443 174.252 174.700 -0.008 0.000 1.360 39 T CA -1.108 61.031 62.100 0.064 0.000 1.055 39 T CB 1.675 70.626 68.868 0.139 0.000 1.261 39 T HN 0.268 nan 8.240 nan 0.000 0.485 40 R N 1.449 121.889 120.500 -0.101 0.000 2.720 40 R HA 0.682 5.022 4.340 -0.000 0.000 0.272 40 R C -2.721 173.615 176.300 0.059 0.000 0.991 40 R CA -2.517 53.551 56.100 -0.053 0.000 1.010 40 R CB 1.372 31.582 30.300 -0.150 0.000 1.141 40 R HN 0.551 nan 8.270 nan 0.000 0.494 41 P HA 0.286 nan 4.420 nan 0.000 0.284 41 P C -0.255 177.157 177.300 0.187 0.000 1.253 41 P CA -0.264 62.919 63.100 0.138 0.000 0.800 41 P CB 0.871 32.639 31.700 0.114 0.000 0.961 42 I N 4.551 125.219 120.570 0.163 0.000 2.474 42 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 42 I C -1.586 174.581 176.117 0.084 0.000 1.048 42 I CA -2.386 58.987 61.300 0.122 0.000 1.383 42 I CB 0.686 38.718 38.000 0.053 0.000 1.412 42 I HN 0.178 nan 8.210 nan 0.000 0.531 43 P HA 0.120 nan 4.420 nan 0.000 0.271 43 P C -1.001 176.325 177.300 0.043 0.000 1.220 43 P CA -0.154 62.979 63.100 0.056 0.000 0.768 43 P CB 0.471 32.200 31.700 0.047 0.000 0.848 44 R N 3.262 123.790 120.500 0.048 0.000 2.207 44 R HA 0.572 4.912 4.340 -0.000 0.000 0.334 44 R C 0.087 176.403 176.300 0.026 0.000 1.013 44 R CA -0.545 55.578 56.100 0.040 0.000 0.858 44 R CB 0.734 31.067 30.300 0.056 0.000 1.094 44 R HN 0.514 nan 8.270 nan 0.000 0.457 45 L N 0.140 121.371 121.223 0.013 0.000 2.194 45 L HA 0.527 4.867 4.340 -0.000 0.000 0.248 45 L C -0.028 176.830 176.870 -0.020 0.000 1.071 45 L CA -1.078 53.764 54.840 0.003 0.000 0.901 45 L CB 1.958 44.023 42.059 0.010 0.000 1.497 45 L HN 0.434 nan 8.230 nan 0.000 0.442 46 S N -0.804 114.881 115.700 -0.025 0.000 2.525 46 S HA 0.191 4.661 4.470 -0.000 0.000 0.290 46 S C 0.496 175.073 174.600 -0.039 0.000 1.152 46 S CA -0.507 57.663 58.200 -0.050 0.000 1.072 46 S CB 1.638 64.811 63.200 -0.044 0.000 1.027 46 S HN 0.656 nan 8.310 nan 0.000 0.500 47 Q N 3.182 122.937 119.800 -0.074 0.000 2.297 47 Q HA -0.097 4.243 4.340 -0.000 0.000 0.208 47 Q C 1.495 177.519 176.000 0.039 0.000 0.981 47 Q CA 2.107 57.908 55.803 -0.002 0.000 0.876 47 Q CB -0.465 28.209 28.738 -0.106 0.000 0.921 47 Q HN 0.720 nan 8.270 nan 0.000 0.446 48 S N -0.690 115.006 115.700 -0.006 0.000 2.528 48 S HA -0.028 4.442 4.470 -0.000 0.000 0.219 48 S C 0.548 175.144 174.600 -0.006 0.000 0.985 48 S CA 0.039 58.237 58.200 -0.004 0.000 0.914 48 S CB -0.080 63.108 63.200 -0.021 0.000 0.776 48 S HN 0.395 nan 8.310 nan 0.000 0.526 49 D N 3.164 123.561 120.400 -0.005 0.000 2.371 49 D HA 0.225 4.865 4.640 -0.000 0.000 0.256 49 D C -1.709 174.589 176.300 -0.002 0.000 1.193 49 D CA -1.978 52.019 54.000 -0.004 0.000 0.881 49 D CB 1.508 42.307 40.800 -0.002 0.000 1.143 49 D HN 0.020 nan 8.370 nan 0.000 0.473 50 P HA -0.131 nan 4.420 nan 0.000 0.216 50 P C 1.338 178.634 177.300 -0.008 0.000 1.150 50 P CA 0.916 64.009 63.100 -0.011 0.000 0.843 50 P CB 0.176 31.869 31.700 -0.011 0.000 0.787 51 R N -0.341 120.159 120.500 -0.000 0.000 2.152 51 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 51 R C 1.951 178.254 176.300 0.006 0.000 1.117 51 R CA 1.369 57.472 56.100 0.005 0.000 0.981 51 R CB -0.585 29.722 30.300 0.011 0.000 0.870 51 R HN 0.104 nan 8.270 nan 0.000 0.451 52 A N 1.007 123.831 122.820 0.007 0.000 1.873 52 A HA -0.116 4.203 4.320 -0.000 0.000 0.215 52 A C 1.856 179.438 177.584 -0.004 0.000 1.186 52 A CA 1.121 53.167 52.037 0.015 0.000 0.616 52 A CB -0.310 18.709 19.000 0.031 0.000 0.823 52 A HN 0.287 nan 8.150 nan 0.000 0.442 53 E N -0.147 120.041 120.200 -0.021 0.000 2.153 53 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 53 E C 1.881 178.447 176.600 -0.058 0.000 0.988 53 E CA 1.126 57.487 56.400 -0.064 0.000 0.811 53 E CB -0.217 29.438 29.700 -0.074 0.000 0.746 53 E HN 0.780 nan 8.360 nan 0.000 0.466 54 E N 0.660 120.843 120.200 -0.028 0.000 2.007 54 E HA -0.133 4.216 4.350 -0.000 0.000 0.194 54 E C 2.373 178.972 176.600 -0.001 0.000 0.999 54 E CA 0.582 56.974 56.400 -0.014 0.000 0.811 54 E CB -0.071 29.628 29.700 -0.001 0.000 0.762 54 E HN 0.147 nan 8.360 nan 0.000 0.450 55 L N 0.907 122.135 121.223 0.007 0.000 2.089 55 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 55 L C 2.509 179.411 176.870 0.053 0.000 1.079 55 L CA 1.042 55.895 54.840 0.021 0.000 0.758 55 L CB -0.380 41.688 42.059 0.015 0.000 0.891 55 L HN 0.301 nan 8.230 nan 0.000 0.433 56 I N -0.656 119.913 120.570 -0.003 0.000 2.394 56 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 56 I C 2.512 178.619 176.117 -0.018 0.000 1.136 56 I CA 0.913 62.141 61.300 -0.121 0.000 1.425 56 I CB -0.114 37.680 38.000 -0.344 0.000 1.079 56 I HN 0.254 nan 8.210 nan 0.000 0.425 57 E N 1.437 121.628 120.200 -0.016 0.000 2.158 57 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 57 E C 1.298 177.940 176.600 0.070 0.000 0.982 57 E CA 0.999 57.408 56.400 0.015 0.000 0.823 57 E CB -0.021 29.667 29.700 -0.021 0.000 0.766 57 E HN 0.345 nan 8.360 nan 0.000 0.468 58 N N 1.532 120.274 118.700 0.069 0.000 2.362 58 N HA -0.010 4.729 4.740 -0.000 0.000 0.211 58 N C -0.699 174.878 175.510 0.112 0.000 1.170 58 N CA 0.239 53.340 53.050 0.085 0.000 0.828 58 N CB 0.239 38.767 38.487 0.068 0.000 1.034 58 N HN 0.228 nan 8.380 nan 0.000 0.475 59 E N 0.767 121.057 120.200 0.150 0.000 2.199 59 E HA -0.222 4.128 4.350 -0.000 0.000 0.208 59 E C -0.904 175.658 176.600 -0.062 0.000 1.310 59 E CA 0.777 57.261 56.400 0.141 0.000 0.709 59 E CB -1.062 28.710 29.700 0.119 0.000 1.127 59 E HN 0.479 nan 8.360 nan 0.000 0.354 60 E N 0.664 120.809 120.200 -0.091 0.000 2.222 60 E HA 0.288 4.638 4.350 -0.000 0.000 0.267 60 E C -2.332 174.003 176.600 -0.441 0.000 0.884 60 E CA -2.307 53.895 56.400 -0.331 0.000 0.764 60 E CB 1.745 31.376 29.700 -0.116 0.000 1.169 60 E HN 0.007 nan 8.360 nan 0.000 0.413 61 P HA 0.006 nan 4.420 nan 0.000 0.268 61 P C -0.554 176.609 177.300 -0.227 0.000 1.205 61 P CA 0.021 62.755 63.100 -0.611 0.000 0.771 61 P CB 0.821 32.048 31.700 -0.789 0.000 0.858 62 V N 1.968 121.845 119.914 -0.061 0.000 3.078 62 V HA 0.451 4.571 4.120 -0.000 0.000 0.311 62 V C -0.135 175.975 176.094 0.027 0.000 1.138 62 V CA -0.999 61.307 62.300 0.011 0.000 1.007 62 V CB 2.377 34.242 31.823 0.071 0.000 1.045 62 V HN 0.239 nan 8.190 nan 0.000 0.432 63 V N 3.157 123.087 119.914 0.026 0.000 2.349 63 V HA 0.439 4.559 4.120 -0.000 0.000 0.284 63 V C -0.428 175.676 176.094 0.015 0.000 1.014 63 V CA -0.239 62.077 62.300 0.025 0.000 0.826 63 V CB 1.330 33.167 31.823 0.023 0.000 1.009 63 V HN 0.671 nan 8.190 nan 0.000 0.431 64 L N 4.793 126.018 121.223 0.002 0.000 2.290 64 L HA 0.382 4.721 4.340 -0.000 0.000 0.284 64 L C 1.461 178.263 176.870 -0.114 0.000 1.078 64 L CA -0.045 54.756 54.840 -0.065 0.000 0.815 64 L CB 1.562 43.550 42.059 -0.118 0.000 1.162 64 L HN 0.787 nan 8.230 nan 0.000 0.435 65 T N -3.512 110.979 114.554 -0.105 0.000 3.040 65 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 65 T C 0.332 174.946 174.700 -0.144 0.000 1.058 65 T CA 0.004 62.045 62.100 -0.098 0.000 0.988 65 T CB -0.109 68.733 68.868 -0.043 0.000 0.993 65 T HN 0.644 nan 8.240 nan 0.000 0.519 66 D N 1.301 121.579 120.400 -0.204 0.000 2.879 66 D HA 0.134 4.774 4.640 -0.000 0.000 0.351 66 D C 0.907 176.992 176.300 -0.359 0.000 1.239 66 D CA -0.346 53.518 54.000 -0.226 0.000 0.771 66 D CB 0.146 40.850 40.800 -0.160 0.000 1.176 66 D HN 0.331 nan 8.370 nan 0.000 0.496 67 T N -3.805 110.444 114.554 -0.507 0.000 3.014 67 T HA 0.029 4.379 4.350 -0.000 0.000 0.250 67 T C 0.923 175.276 174.700 -0.578 0.000 1.060 67 T CA -0.104 61.512 62.100 -0.807 0.000 1.040 67 T CB -0.278 67.781 68.868 -1.350 0.000 0.971 67 T HN 0.133 nan 8.240 nan 0.000 0.497 68 N N 0.592 119.057 118.700 -0.393 0.000 2.708 68 N HA -0.162 4.578 4.740 -0.000 0.000 0.251 68 N C 0.793 176.125 175.510 -0.296 0.000 1.123 68 N CA 0.835 53.733 53.050 -0.253 0.000 0.739 68 N CB -1.436 36.905 38.487 -0.244 0.000 1.113 68 N HN 0.390 nan 8.380 nan 0.000 0.561 69 L N 0.245 121.190 121.223 -0.464 0.000 2.081 69 L HA -0.111 4.228 4.340 -0.000 0.000 0.212 69 L C 1.456 177.979 176.870 -0.578 0.000 1.080 69 L CA 1.992 56.509 54.840 -0.539 0.000 0.754 69 L CB 0.021 41.688 42.059 -0.653 0.000 0.893 69 L HN 0.171 nan 8.230 nan 0.000 0.433 70 V N -1.122 118.475 119.914 -0.528 0.000 3.070 70 V HA 0.016 4.135 4.120 -0.000 0.000 0.345 70 V C 1.215 177.131 176.094 -0.297 0.000 1.403 70 V CA -0.119 61.777 62.300 -0.674 0.000 1.155 70 V CB -0.721 30.657 31.823 -0.742 0.000 1.140 70 V HN 0.462 nan 8.190 nan 0.000 0.505 71 Y N 3.512 123.664 120.300 -0.247 0.000 1.997 71 Y HA -0.253 4.296 4.550 -0.000 0.000 0.265 71 Y C 0.017 175.839 175.900 -0.129 0.000 1.193 71 Y CA 3.077 61.076 58.100 -0.168 0.000 1.106 71 Y CB -1.277 37.110 38.460 -0.121 0.000 0.940 71 Y HN 0.347 nan 8.280 nan 0.000 0.494 72 P HA -0.216 nan 4.420 nan 0.000 0.216 72 P C 1.220 178.314 177.300 -0.343 0.000 1.150 72 P CA 2.434 65.435 63.100 -0.165 0.000 0.843 72 P CB -0.446 31.313 31.700 0.098 0.000 0.787 73 A N -0.059 122.471 122.820 -0.482 0.000 2.121 73 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 73 A C 2.240 179.278 177.584 -0.911 0.000 1.154 73 A CA 0.605 51.836 52.037 -1.343 0.000 0.679 73 A CB -1.472 16.524 19.000 -1.673 0.000 0.795 73 A HN 0.138 nan 8.150 nan 0.000 0.458 74 L N -0.424 120.462 121.223 -0.561 0.000 2.551 74 L HA -0.207 4.132 4.340 -0.000 0.000 0.230 74 L C 2.284 178.980 176.870 -0.290 0.000 1.163 74 L CA 1.727 56.339 54.840 -0.380 0.000 0.826 74 L CB -0.451 41.401 42.059 -0.345 0.000 0.943 74 L HN 0.658 nan 8.230 nan 0.000 0.452 75 K N -2.085 118.121 120.400 -0.323 0.000 2.352 75 K HA -0.013 4.307 4.320 -0.000 0.000 0.194 75 K C 0.180 176.689 176.600 -0.152 0.000 1.038 75 K CA -0.520 55.630 56.287 -0.229 0.000 1.023 75 K CB -0.041 32.294 32.500 -0.276 0.000 0.840 75 K HN -0.074 nan 8.250 nan 0.000 0.519 76 W N 3.983 125.079 121.300 -0.340 0.000 2.274 76 W HA 0.018 4.678 4.660 -0.000 0.000 0.345 76 W C 0.372 176.846 176.519 -0.075 0.000 1.265 76 W CA -0.112 57.089 57.345 -0.240 0.000 1.293 76 W CB -0.030 29.402 29.460 -0.047 0.000 1.175 76 W HN 0.407 nan 8.180 nan 0.000 0.577 77 D N -0.893 119.658 120.400 0.252 0.000 2.710 77 D HA 0.112 4.752 4.640 -0.000 0.000 0.276 77 D C 0.238 176.672 176.300 0.223 0.000 1.267 77 D CA -0.727 53.396 54.000 0.204 0.000 0.772 77 D CB 0.357 41.240 40.800 0.139 0.000 1.299 77 D HN 0.053 nan 8.370 nan 0.000 0.421 78 L N 0.641 121.989 121.223 0.208 0.000 1.951 78 L HA -0.143 4.197 4.340 -0.000 0.000 0.222 78 L C 2.594 179.586 176.870 0.202 0.000 1.078 78 L CA 2.667 57.656 54.840 0.248 0.000 0.778 78 L CB -1.309 40.840 42.059 0.151 0.000 0.893 78 L HN 0.809 nan 8.230 nan 0.000 0.436 79 E N -0.872 119.416 120.200 0.146 0.000 2.082 79 E HA -0.381 3.969 4.350 -0.000 0.000 0.215 79 E C 2.321 178.973 176.600 0.086 0.000 1.048 79 E CA 2.257 58.721 56.400 0.107 0.000 0.869 79 E CB -0.549 29.211 29.700 0.100 0.000 0.773 79 E HN 0.448 nan 8.360 nan 0.000 0.466 80 Y N 0.848 121.142 120.300 -0.009 0.000 2.040 80 Y HA -0.300 4.250 4.550 -0.000 0.000 0.275 80 Y C 2.300 178.091 175.900 -0.181 0.000 1.171 80 Y CA 2.370 60.437 58.100 -0.055 0.000 1.123 80 Y CB -0.489 37.971 38.460 -0.000 0.000 0.963 80 Y HN 0.112 nan 8.280 nan 0.000 0.493 81 L N 0.094 121.312 121.223 -0.008 0.000 2.013 81 L HA -0.336 4.004 4.340 -0.000 0.000 0.212 81 L C 2.756 179.156 176.870 -0.785 0.000 1.073 81 L CA 2.135 56.704 54.840 -0.451 0.000 0.753 81 L CB -0.770 41.013 42.059 -0.460 0.000 0.890 81 L HN 0.394 nan 8.230 nan 0.000 0.432 82 Q N -0.023 119.455 119.800 -0.537 0.000 2.084 82 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 82 Q C 2.155 178.018 176.000 -0.228 0.000 0.978 82 Q CA 1.874 57.486 55.803 -0.319 0.000 0.844 82 Q CB -0.047 28.806 28.738 0.191 0.000 0.898 82 Q HN 0.504 nan 8.270 nan 0.000 0.426 83 E N -0.274 119.797 120.200 -0.215 0.000 2.110 83 E HA -0.162 4.187 4.350 -0.000 0.000 0.193 83 E C 0.681 177.112 176.600 -0.282 0.000 0.988 83 E CA 1.114 57.388 56.400 -0.210 0.000 0.804 83 E CB 0.187 29.766 29.700 -0.203 0.000 0.745 83 E HN 0.419 nan 8.360 nan 0.000 0.458 84 N N -0.026 118.426 118.700 -0.412 0.000 2.204 84 N HA 0.184 4.924 4.740 -0.000 0.000 0.219 84 N C -0.379 174.947 175.510 -0.306 0.000 1.151 84 N CA 0.115 52.932 53.050 -0.389 0.000 0.867 84 N CB 1.245 39.385 38.487 -0.578 0.000 1.043 84 N HN 0.139 nan 8.380 nan 0.000 0.516 85 I N 0.397 120.782 120.570 -0.308 0.000 2.441 85 I HA 0.313 4.482 4.170 -0.000 0.000 0.295 85 I C 1.082 177.165 176.117 -0.058 0.000 0.994 85 I CA -0.976 60.200 61.300 -0.206 0.000 1.144 85 I CB 1.863 39.675 38.000 -0.313 0.000 1.314 85 I HN -0.085 nan 8.210 nan 0.000 0.445 86 G N 3.865 112.666 108.800 0.001 0.000 2.732 86 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.244 86 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.244 86 G C 0.788 175.760 174.900 0.121 0.000 1.226 86 G CA -0.323 44.794 45.100 0.028 0.000 0.860 86 G HN 0.780 nan 8.290 nan 0.000 0.583 87 N N 1.111 119.867 118.700 0.093 0.000 2.002 87 N HA -0.176 4.563 4.740 -0.000 0.000 0.199 87 N C 1.614 177.226 175.510 0.170 0.000 1.060 87 N CA 1.653 54.792 53.050 0.149 0.000 0.867 87 N CB -1.110 37.423 38.487 0.077 0.000 1.069 87 N HN 1.153 nan 8.380 nan 0.000 0.430 88 G N 1.798 110.589 108.800 -0.014 0.000 3.374 88 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.630 88 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.630 88 G C -0.940 173.733 174.900 -0.378 0.000 1.657 88 G CA -0.109 44.837 45.100 -0.256 0.000 1.236 88 G HN 0.359 nan 8.290 nan 0.000 0.593 89 D N 0.185 120.314 120.400 -0.451 0.000 2.210 89 D HA 0.531 5.171 4.640 -0.000 0.000 0.249 89 D C -0.112 175.838 176.300 -0.584 0.000 1.078 89 D CA 0.461 54.263 54.000 -0.331 0.000 0.875 89 D CB 0.912 41.594 40.800 -0.195 0.000 1.175 89 D HN 0.214 nan 8.370 nan 0.000 0.440 90 F N 0.739 120.673 119.950 -0.027 0.000 2.500 90 F HA 0.129 4.656 4.527 -0.000 0.000 0.349 90 F C 0.643 176.374 175.800 -0.116 0.000 1.127 90 F CA -0.824 57.144 58.000 -0.053 0.000 0.998 90 F CB 1.354 40.330 39.000 -0.039 0.000 1.237 90 F HN -0.010 nan 8.300 nan 0.000 0.439 91 S N 2.405 118.117 115.700 0.020 0.000 2.546 91 S HA 0.208 4.678 4.470 -0.000 0.000 0.290 91 S C -0.068 174.475 174.600 -0.095 0.000 1.262 91 S CA -0.259 57.883 58.200 -0.096 0.000 1.083 91 S CB 0.315 63.470 63.200 -0.075 0.000 0.859 91 S HN 0.340 nan 8.310 nan 0.000 0.495 92 V N 5.662 125.465 119.914 -0.186 0.000 2.349 92 V HA 0.278 4.398 4.120 -0.000 0.000 0.284 92 V C -0.860 175.174 176.094 -0.101 0.000 1.014 92 V CA -0.769 61.456 62.300 -0.125 0.000 0.826 92 V CB 0.288 32.034 31.823 -0.129 0.000 1.009 92 V HN 0.741 nan 8.190 nan 0.000 0.431 93 Y N 2.631 122.969 120.300 0.063 0.000 2.309 93 Y HA 0.524 5.074 4.550 -0.000 0.000 0.327 93 Y C 1.008 177.070 175.900 0.269 0.000 1.172 93 Y CA -0.080 58.103 58.100 0.138 0.000 1.280 93 Y CB 1.424 39.975 38.460 0.152 0.000 1.234 93 Y HN 0.692 nan 8.280 nan 0.000 0.512 94 S N 1.051 116.920 115.700 0.281 0.000 2.548 94 S HA 0.970 5.440 4.470 -0.000 0.000 0.286 94 S C -0.884 173.675 174.600 -0.068 0.000 1.098 94 S CA -0.766 57.535 58.200 0.169 0.000 0.930 94 S CB 1.982 65.229 63.200 0.078 0.000 1.070 94 S HN 0.897 nan 8.310 nan 0.000 0.480 95 A N 1.067 123.698 122.820 -0.316 0.000 2.485 95 A HA 0.839 5.159 4.320 -0.000 0.000 0.292 95 A C 0.639 178.056 177.584 -0.278 0.000 1.147 95 A CA -0.263 51.483 52.037 -0.485 0.000 0.750 95 A CB 1.198 19.526 19.000 -1.120 0.000 1.331 95 A HN 1.608 nan 8.150 nan 0.000 0.419 96 S N -1.068 114.502 115.700 -0.217 0.000 2.535 96 S HA 0.307 4.777 4.470 -0.000 0.000 0.214 96 S C 0.709 175.253 174.600 -0.092 0.000 0.980 96 S CA 1.074 59.202 58.200 -0.119 0.000 0.907 96 S CB -0.549 62.600 63.200 -0.085 0.000 0.790 96 S HN 1.790 nan 8.310 nan 0.000 0.510 97 T N -1.587 112.881 114.554 -0.143 0.000 2.618 97 T HA 0.357 4.707 4.350 -0.000 0.000 0.293 97 T C 0.900 175.559 174.700 -0.067 0.000 1.093 97 T CA -0.106 61.975 62.100 -0.030 0.000 1.061 97 T CB 0.366 69.258 68.868 0.041 0.000 1.498 97 T HN 0.255 nan 8.240 nan 0.000 0.494 98 H N 0.359 119.425 119.070 -0.007 0.000 2.387 98 H HA 0.182 4.737 4.556 -0.000 0.000 0.299 98 H C 0.317 175.721 175.328 0.126 0.000 1.090 98 H CA 0.661 56.760 56.048 0.085 0.000 1.332 98 H CB -0.399 29.439 29.762 0.127 0.000 1.386 98 H HN 0.449 nan 8.280 nan 0.000 0.516 99 K N 0.858 120.861 120.400 -0.660 0.000 2.383 99 K HA 0.116 4.436 4.320 -0.000 0.000 0.286 99 K C -1.112 175.351 176.600 -0.228 0.000 1.051 99 K CA -0.308 55.771 56.287 -0.346 0.000 0.974 99 K CB 0.311 32.584 32.500 -0.379 0.000 0.968 99 K HN -0.005 nan 8.250 nan 0.000 0.475 100 F N 4.249 124.138 119.950 -0.101 0.000 2.371 100 F HA 0.189 4.716 4.527 -0.000 0.000 0.363 100 F C 0.379 176.038 175.800 -0.235 0.000 1.122 100 F CA -0.587 57.294 58.000 -0.199 0.000 1.129 100 F CB 0.589 39.450 39.000 -0.232 0.000 1.173 100 F HN 0.254 nan 8.300 nan 0.000 0.489 101 L N 6.144 127.290 121.223 -0.127 0.000 2.449 101 L HA 0.263 4.603 4.340 -0.000 0.000 0.255 101 L C -0.543 176.369 176.870 0.070 0.000 1.167 101 L CA -0.606 54.234 54.840 0.001 0.000 1.090 101 L CB -0.952 41.121 42.059 0.024 0.000 1.385 101 L HN 0.480 nan 8.230 nan 0.000 0.411 102 Y N 1.359 121.701 120.300 0.070 0.000 2.426 102 Y HA 0.287 4.837 4.550 -0.000 0.000 0.344 102 Y C 0.240 176.202 175.900 0.103 0.000 1.256 102 Y CA -0.052 58.052 58.100 0.007 0.000 1.451 102 Y CB 0.355 38.692 38.460 -0.206 0.000 1.342 102 Y HN 0.389 nan 8.280 nan 0.000 0.600 103 Y N -1.644 118.756 120.300 0.167 0.000 2.592 103 Y HA 0.356 4.906 4.550 -0.000 0.000 0.334 103 Y C -1.738 174.188 175.900 0.044 0.000 1.136 103 Y CA -1.913 56.232 58.100 0.075 0.000 1.042 103 Y CB 1.064 39.654 38.460 0.218 0.000 1.325 103 Y HN 0.523 nan 8.280 nan 0.000 0.457 104 D N 2.837 123.306 120.400 0.114 0.000 2.347 104 D HA 0.152 4.792 4.640 -0.000 0.000 0.235 104 D C 0.357 176.764 176.300 0.178 0.000 1.149 104 D CA 0.102 54.122 54.000 0.034 0.000 0.850 104 D CB 1.187 41.968 40.800 -0.032 0.000 1.061 104 D HN 0.876 nan 8.370 nan 0.000 0.487 105 E N 2.788 123.088 120.200 0.166 0.000 2.085 105 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 105 E C 1.355 178.037 176.600 0.137 0.000 0.994 105 E CA 1.002 57.553 56.400 0.250 0.000 0.801 105 E CB 0.148 29.950 29.700 0.171 0.000 0.743 105 E HN 0.517 nan 8.360 nan 0.000 0.453 106 K N 0.759 121.201 120.400 0.070 0.000 2.444 106 K HA -0.122 4.198 4.320 -0.000 0.000 0.200 106 K C 0.661 177.294 176.600 0.055 0.000 1.045 106 K CA 0.881 57.197 56.287 0.047 0.000 0.934 106 K CB -0.018 32.493 32.500 0.018 0.000 0.756 106 K HN 0.052 nan 8.250 nan 0.000 0.477 110 N N -0.297 118.442 118.700 0.065 0.000 2.443 110 N HA 0.007 4.747 4.740 -0.000 0.000 0.184 110 N C -0.340 175.024 175.510 -0.244 0.000 1.037 110 N CA 1.272 54.310 53.050 -0.020 0.000 0.896 110 N CB -0.214 38.370 38.487 0.162 0.000 0.959 110 N HN 0.477 nan 8.380 nan 0.000 0.442 111 F N 0.330 120.227 119.950 -0.088 0.000 2.566 111 F HA 0.281 4.808 4.527 -0.000 0.000 0.347 111 F C 1.078 176.873 175.800 -0.008 0.000 1.515 111 F CA -0.696 57.251 58.000 -0.088 0.000 1.103 111 F CB 0.258 39.090 39.000 -0.279 0.000 1.385 111 F HN -0.243 nan 8.300 nan 0.000 0.560 112 Q N 0.016 119.865 119.800 0.082 0.000 2.404 112 Q HA -0.221 4.119 4.340 -0.000 0.000 0.214 112 Q C 1.150 177.201 176.000 0.086 0.000 0.992 112 Q CA 1.259 57.105 55.803 0.071 0.000 0.899 112 Q CB -0.104 28.646 28.738 0.020 0.000 0.921 112 Q HN 0.446 nan 8.270 nan 0.000 0.453 113 N N -0.346 118.428 118.700 0.123 0.000 2.268 113 N HA 0.020 4.760 4.740 -0.000 0.000 0.204 113 N C -0.735 174.866 175.510 0.152 0.000 1.124 113 N CA -0.018 53.097 53.050 0.109 0.000 0.838 113 N CB 0.314 38.863 38.487 0.104 0.000 0.994 113 N HN 0.106 nan 8.380 nan 0.000 0.489 114 F N 2.477 122.438 119.950 0.019 0.000 2.444 114 F HA 0.231 4.758 4.527 -0.000 0.000 0.360 114 F C 0.084 175.830 175.800 -0.090 0.000 1.106 114 F CA -0.623 57.359 58.000 -0.030 0.000 1.170 114 F CB 0.437 39.368 39.000 -0.114 0.000 1.113 114 F HN -0.327 nan 8.300 nan 0.000 0.521 115 K N 8.666 128.660 120.400 -0.675 0.000 2.293 115 K HA 0.325 4.645 4.320 -0.000 0.000 0.267 115 K C -2.382 173.595 176.600 -1.039 0.000 1.010 115 K CA -1.881 54.005 56.287 -0.668 0.000 0.875 115 K CB 1.046 33.355 32.500 -0.318 0.000 1.106 115 K HN 0.447 nan 8.250 nan 0.000 0.450 116 P HA 0.090 nan 4.420 nan 0.000 0.268 116 P C -0.667 176.408 177.300 -0.374 0.000 1.204 116 P CA -0.200 62.376 63.100 -0.873 0.000 0.768 116 P CB 0.786 31.999 31.700 -0.812 0.000 0.842 117 R N 1.031 121.407 120.500 -0.206 0.000 2.690 117 R HA 0.252 4.592 4.340 -0.000 0.000 0.419 117 R C -0.251 176.019 176.300 -0.049 0.000 1.090 117 R CA -0.142 55.890 56.100 -0.113 0.000 1.064 117 R CB 0.349 30.579 30.300 -0.117 0.000 1.391 117 R HN 0.573 nan 8.270 nan 0.000 0.586 118 S N -0.821 114.913 115.700 0.057 0.000 2.387 118 S HA 0.302 4.772 4.470 -0.000 0.000 0.211 118 S C -1.027 173.655 174.600 0.137 0.000 1.055 118 S CA -1.156 57.082 58.200 0.064 0.000 1.133 118 S CB 0.361 63.597 63.200 0.060 0.000 1.235 118 S HN 0.079 nan 8.310 nan 0.000 0.425 119 N N 2.456 121.190 118.700 0.056 0.000 2.525 119 N HA 0.412 5.152 4.740 -0.000 0.000 0.271 119 N C -0.140 175.345 175.510 -0.041 0.000 1.194 119 N CA -0.503 52.565 53.050 0.029 0.000 0.964 119 N CB 0.540 39.026 38.487 -0.002 0.000 1.126 119 N HN 0.773 nan 8.380 nan 0.000 0.452 120 R N 1.011 121.423 120.500 -0.147 0.000 2.409 120 R HA 0.301 4.641 4.340 -0.000 0.000 0.313 120 R C -1.161 174.982 176.300 -0.261 0.000 0.953 120 R CA -0.545 55.317 56.100 -0.396 0.000 0.849 120 R CB 0.825 30.718 30.300 -0.679 0.000 1.171 120 R HN 0.648 nan 8.270 nan 0.000 0.458 121 E N 3.298 123.369 120.200 -0.216 0.000 2.187 121 E HA 0.164 4.514 4.350 -0.000 0.000 0.268 121 E C -1.013 175.511 176.600 -0.127 0.000 0.896 121 E CA -0.711 55.610 56.400 -0.132 0.000 0.766 121 E CB 1.633 31.291 29.700 -0.070 0.000 1.142 121 E HN 0.565 nan 8.360 nan 0.000 0.408 125 F N 2.987 123.141 119.950 0.340 0.000 2.053 125 F HA -0.395 4.132 4.527 -0.000 0.000 0.295 125 F C 2.526 178.375 175.800 0.081 0.000 1.102 125 F CA 2.925 60.934 58.000 0.015 0.000 1.225 125 F CB -0.219 38.647 39.000 -0.223 0.000 0.961 125 F HN 0.926 nan 8.300 nan 0.000 0.495 126 H N -1.623 117.628 119.070 0.302 0.000 2.352 126 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 126 H C 1.901 177.258 175.328 0.047 0.000 1.097 126 H CA 1.704 57.851 56.048 0.166 0.000 1.311 126 H CB -1.041 28.805 29.762 0.140 0.000 1.377 126 H HN 0.490 nan 8.280 nan 0.000 0.504 127 E N 0.070 119.850 120.200 -0.700 0.000 2.085 127 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 127 E C 1.814 178.322 176.600 -0.154 0.000 0.994 127 E CA 1.178 57.326 56.400 -0.419 0.000 0.801 127 E CB -0.283 29.197 29.700 -0.367 0.000 0.743 127 E HN 0.488 nan 8.360 nan 0.000 0.453 128 F N 1.850 121.625 119.950 -0.291 0.000 2.046 128 F HA -0.243 4.283 4.527 -0.000 0.000 0.297 128 F C 2.146 177.798 175.800 -0.248 0.000 1.123 128 F CA 1.258 59.085 58.000 -0.288 0.000 1.199 128 F CB -0.805 37.911 39.000 -0.474 0.000 0.972 128 F HN -0.221 nan 8.300 nan 0.000 0.474 129 V N 1.248 120.750 119.914 -0.685 0.000 2.317 129 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 129 V C 2.415 178.294 176.094 -0.358 0.000 1.065 129 V CA 2.267 64.193 62.300 -0.624 0.000 1.049 129 V CB -0.941 30.731 31.823 -0.251 0.000 0.651 129 V HN 0.417 nan 8.190 nan 0.000 0.450 130 E N 0.258 120.335 120.200 -0.204 0.000 2.002 130 E HA -0.318 4.032 4.350 -0.000 0.000 0.205 130 E C 2.302 178.827 176.600 -0.125 0.000 1.020 130 E CA 1.767 58.099 56.400 -0.113 0.000 0.856 130 E CB -0.319 29.346 29.700 -0.059 0.000 0.788 130 E HN 0.515 nan 8.360 nan 0.000 0.477 131 K N 0.646 120.984 120.400 -0.105 0.000 2.144 131 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 131 K C 2.278 178.821 176.600 -0.095 0.000 1.047 131 K CA 1.278 57.526 56.287 -0.065 0.000 0.927 131 K CB -0.245 32.248 32.500 -0.012 0.000 0.716 131 K HN 0.022 nan 8.250 nan 0.000 0.454 132 L N 1.500 122.595 121.223 -0.214 0.000 2.042 132 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 132 L C 1.976 178.749 176.870 -0.161 0.000 1.076 132 L CA 1.777 56.465 54.840 -0.253 0.000 0.749 132 L CB -0.550 41.131 42.059 -0.630 0.000 0.893 132 L HN 0.289 nan 8.230 nan 0.000 0.432 133 Q N -0.901 118.806 119.800 -0.156 0.000 2.123 133 Q HA -0.163 4.177 4.340 -0.000 0.000 0.199 133 Q C 1.839 177.806 176.000 -0.055 0.000 0.966 133 Q CA 1.350 57.098 55.803 -0.092 0.000 0.845 133 Q CB -0.265 28.424 28.738 -0.081 0.000 0.907 133 Q HN 0.517 nan 8.270 nan 0.000 0.439 134 D N 1.461 121.829 120.400 -0.053 0.000 2.127 134 D HA -0.194 4.446 4.640 -0.000 0.000 0.190 134 D C 1.865 178.153 176.300 -0.020 0.000 1.000 134 D CA 1.294 55.276 54.000 -0.030 0.000 0.839 134 D CB -0.340 40.444 40.800 -0.026 0.000 0.955 134 D HN 0.184 nan 8.370 nan 0.000 0.446 135 I N 0.386 120.944 120.570 -0.020 0.000 2.151 135 I HA -0.326 3.844 4.170 -0.000 0.000 0.243 135 I C 2.205 178.319 176.117 -0.005 0.000 1.080 135 I CA 1.326 62.622 61.300 -0.006 0.000 1.339 135 I CB -0.415 37.587 38.000 0.003 0.000 1.039 135 I HN 0.084 nan 8.210 nan 0.000 0.409 136 Q N -0.013 119.779 119.800 -0.014 0.000 2.500 136 Q HA -0.192 4.148 4.340 -0.000 0.000 0.213 136 Q C 1.956 177.952 176.000 -0.006 0.000 0.974 136 Q CA 0.931 56.728 55.803 -0.009 0.000 0.918 136 Q CB 0.083 28.811 28.738 -0.017 0.000 0.980 136 Q HN 0.643 nan 8.270 nan 0.000 0.505 137 Q N -0.770 119.025 119.800 -0.008 0.000 2.388 137 Q HA 0.035 4.375 4.340 -0.000 0.000 0.204 137 Q C 1.877 177.877 176.000 -0.001 0.000 0.946 137 Q CA 0.147 55.948 55.803 -0.004 0.000 0.880 137 Q CB 0.329 29.063 28.738 -0.007 0.000 0.997 137 Q HN 0.230 nan 8.270 nan 0.000 0.552 138 R N 0.347 120.846 120.500 -0.002 0.000 2.070 138 R HA 0.173 4.513 4.340 -0.000 0.000 0.227 138 R C 0.933 177.235 176.300 0.003 0.000 1.147 138 R CA 1.138 57.239 56.100 0.000 0.000 0.924 138 R CB -0.255 30.044 30.300 -0.000 0.000 0.827 138 R HN 0.189 nan 8.270 nan 0.000 0.431 139 G N -1.687 107.116 108.800 0.004 0.000 2.313 139 G HA2 0.299 4.259 3.960 -0.000 0.000 0.296 139 G HA3 0.299 4.259 3.960 -0.000 0.000 0.296 139 G C -0.846 174.062 174.900 0.012 0.000 1.356 139 G CA -0.640 44.465 45.100 0.008 0.000 0.833 139 G HN 0.307 nan 8.290 nan 0.000 0.552 140 G N -0.435 108.375 108.800 0.017 0.000 2.894 140 G HA2 0.373 4.332 3.960 -0.000 0.000 0.265 140 G HA3 0.373 4.332 3.960 -0.000 0.000 0.265 140 G C 0.523 175.437 174.900 0.023 0.000 0.735 140 G CA 1.075 46.190 45.100 0.025 0.000 2.064 140 G HN 0.732 nan 8.290 nan 0.000 0.590 141 E N 0.549 120.759 120.200 0.017 0.000 2.402 141 E HA 0.076 4.426 4.350 -0.000 0.000 0.261 141 E C 0.892 177.496 176.600 0.007 0.000 0.823 141 E CA -0.195 56.212 56.400 0.010 0.000 1.205 141 E CB 0.254 29.957 29.700 0.004 0.000 1.431 141 E HN 0.555 nan 8.360 nan 0.000 0.518 142 E N 0.339 120.541 120.200 0.004 0.000 2.397 142 E HA 0.239 4.588 4.350 -0.000 0.000 0.254 142 E C -0.180 176.436 176.600 0.028 0.000 1.231 142 E CA -0.212 56.185 56.400 -0.006 0.000 0.954 142 E CB 0.603 30.304 29.700 0.002 0.000 1.024 142 E HN 0.110 nan 8.360 nan 0.000 0.481 143 R N 0.628 121.146 120.500 0.031 0.000 2.538 143 R HA 0.407 4.747 4.340 -0.000 0.000 0.292 143 R C -0.887 175.633 176.300 0.368 0.000 1.008 143 R CA -0.531 55.669 56.100 0.166 0.000 0.896 143 R CB 1.058 31.465 30.300 0.178 0.000 1.187 143 R HN 0.435 nan 8.270 nan 0.000 0.440 144 L N 1.719 123.180 121.223 0.397 0.000 2.365 144 L HA 0.592 4.932 4.340 -0.000 0.000 0.267 144 L C -0.462 176.654 176.870 0.410 0.000 1.033 144 L CA -0.891 54.227 54.840 0.463 0.000 0.802 144 L CB 1.062 43.369 42.059 0.414 0.000 1.267 144 L HN 0.521 nan 8.230 nan 0.000 0.457 145 Y N 1.753 122.167 120.300 0.190 0.000 2.265 145 Y HA 0.259 4.809 4.550 -0.000 0.000 0.325 145 Y C -1.107 174.752 175.900 -0.068 0.000 1.190 145 Y CA -1.133 56.920 58.100 -0.079 0.000 1.224 145 Y CB 1.714 39.861 38.460 -0.522 0.000 1.200 145 Y HN 0.392 nan 8.280 nan 0.000 0.421 146 L N 5.782 126.976 121.223 -0.049 0.000 2.278 146 L HA 0.421 4.761 4.340 -0.000 0.000 0.287 146 L C -1.103 175.754 176.870 -0.021 0.000 1.072 146 L CA 0.134 54.824 54.840 -0.250 0.000 0.819 146 L CB 0.936 42.455 42.059 -0.900 0.000 1.176 146 L HN 0.483 nan 8.230 nan 0.000 0.435 147 Q N 5.381 125.227 119.800 0.076 0.000 2.327 147 Q HA 0.521 4.861 4.340 -0.000 0.000 0.270 147 Q C -1.102 174.961 176.000 0.105 0.000 1.022 147 Q CA -0.604 55.226 55.803 0.045 0.000 0.773 147 Q CB 2.426 31.134 28.738 -0.050 0.000 1.251 147 Q HN 0.619 nan 8.270 nan 0.000 0.457 148 Q N 1.486 121.353 119.800 0.113 0.000 2.345 148 Q HA 0.380 4.720 4.340 -0.000 0.000 0.275 148 Q C -0.776 175.281 176.000 0.095 0.000 1.063 148 Q CA -0.343 55.540 55.803 0.133 0.000 0.819 148 Q CB 2.624 31.550 28.738 0.314 0.000 1.356 148 Q HN 0.641 nan 8.270 nan 0.000 0.418 149 T N 0.792 115.367 114.554 0.034 0.000 2.856 149 T HA 0.282 4.632 4.350 -0.000 0.000 0.306 149 T C 1.008 175.714 174.700 0.009 0.000 1.062 149 T CA -0.365 61.745 62.100 0.016 0.000 1.083 149 T CB 0.417 69.271 68.868 -0.024 0.000 0.984 149 T HN 0.428 nan 8.240 nan 0.000 0.542 150 L N 2.252 123.474 121.223 -0.002 0.000 2.990 150 L HA 0.287 4.627 4.340 -0.000 0.000 0.231 150 L C 1.053 177.715 176.870 -0.346 0.000 1.341 150 L CA -0.003 54.740 54.840 -0.160 0.000 1.208 150 L CB -0.387 41.642 42.059 -0.049 0.000 1.571 150 L HN 0.592 nan 8.230 nan 0.000 0.453 151 N N -0.771 117.809 118.700 -0.200 0.000 2.082 151 N HA 0.031 4.771 4.740 -0.000 0.000 0.228 151 N C -0.292 175.128 175.510 -0.149 0.000 1.341 151 N CA -0.117 52.826 53.050 -0.177 0.000 0.873 151 N CB 0.755 39.187 38.487 -0.091 0.000 1.137 151 N HN 0.142 nan 8.380 nan 0.000 0.505 152 D N 0.983 121.294 120.400 -0.150 0.000 2.358 152 D HA 0.017 4.657 4.640 -0.000 0.000 0.258 152 D C 0.152 176.374 176.300 -0.130 0.000 1.223 152 D CA 0.409 54.322 54.000 -0.146 0.000 0.886 152 D CB 0.712 41.405 40.800 -0.179 0.000 1.120 152 D HN 0.146 nan 8.370 nan 0.000 0.482 153 T N 0.356 114.844 114.554 -0.109 0.000 2.800 153 T HA 0.279 4.629 4.350 -0.000 0.000 0.266 153 T C 0.637 175.292 174.700 -0.076 0.000 0.939 153 T CA -0.806 61.241 62.100 -0.088 0.000 1.199 153 T CB -0.586 68.242 68.868 -0.068 0.000 0.899 153 T HN 0.121 nan 8.240 nan 0.000 0.555 154 V N 0.928 120.797 119.914 -0.075 0.000 3.211 154 V HA 0.919 5.039 4.120 -0.000 0.000 0.319 154 V C 1.057 177.114 176.094 -0.061 0.000 1.096 154 V CA -1.069 61.199 62.300 -0.053 0.000 1.029 154 V CB 0.344 32.141 31.823 -0.044 0.000 1.137 154 V HN 0.937 nan 8.190 nan 0.000 0.453 155 G N 0.539 109.293 108.800 -0.077 0.000 2.168 155 G HA2 0.202 4.161 3.960 -0.000 0.000 0.240 155 G HA3 0.202 4.161 3.960 -0.000 0.000 0.240 155 G C 1.117 175.979 174.900 -0.063 0.000 1.080 155 G CA 0.303 45.350 45.100 -0.089 0.000 0.877 155 G HN 1.619 nan 8.290 nan 0.000 0.446 156 G N 2.119 110.893 108.800 -0.043 0.000 2.503 156 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.221 156 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.221 156 G C 1.781 176.686 174.900 0.008 0.000 1.131 156 G CA 1.454 46.546 45.100 -0.012 0.000 0.756 156 G HN 0.674 nan 8.290 nan 0.000 0.572 157 K N 0.116 120.504 120.400 -0.020 0.000 2.020 157 K HA -0.072 4.247 4.320 -0.000 0.000 0.212 157 K C 2.456 179.116 176.600 0.099 0.000 1.050 157 K CA 1.079 57.378 56.287 0.020 0.000 0.929 157 K CB -0.331 32.113 32.500 -0.094 0.000 0.714 157 K HN 0.253 nan 8.250 nan 0.000 0.443 158 I N 0.600 121.188 120.570 0.030 0.000 2.127 158 I HA -0.178 3.992 4.170 -0.000 0.000 0.241 158 I C 1.318 177.533 176.117 0.162 0.000 1.075 158 I CA 0.761 62.105 61.300 0.075 0.000 1.334 158 I CB -1.171 36.764 38.000 -0.108 0.000 1.040 158 I HN -0.083 nan 8.210 nan 0.000 0.405 162 F N 2.576 122.381 119.950 -0.241 0.000 2.192 162 F HA -0.025 4.502 4.527 -0.000 0.000 0.301 162 F C 1.946 177.600 175.800 -0.244 0.000 1.079 162 F CA 1.423 59.068 58.000 -0.591 0.000 1.303 162 F CB -0.117 38.834 39.000 -0.081 0.000 1.024 162 F HN -0.063 nan 8.300 nan 0.000 0.494 163 L N -0.867 120.376 121.223 0.034 0.000 2.179 163 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 163 L C 2.680 179.661 176.870 0.186 0.000 1.096 163 L CA 1.000 55.928 54.840 0.147 0.000 0.779 163 L CB -1.314 40.826 42.059 0.135 0.000 0.922 163 L HN 0.237 nan 8.230 nan 0.000 0.443 164 G N -0.267 108.587 108.800 0.091 0.000 2.535 164 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 164 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 164 G C 0.750 175.779 174.900 0.215 0.000 1.122 164 G CA -0.267 44.925 45.100 0.155 0.000 0.769 164 G HN 0.135 nan 8.290 nan 0.000 0.549 165 F N 0.299 120.217 119.950 -0.053 0.000 2.589 165 F HA 0.008 4.535 4.527 -0.000 0.000 0.352 165 F C 1.125 176.630 175.800 -0.492 0.000 1.168 165 F CA -0.759 57.004 58.000 -0.395 0.000 1.353 165 F CB 0.515 39.048 39.000 -0.778 0.000 1.116 165 F HN 0.000 nan 8.300 nan 0.000 0.608 166 N N 3.161 121.694 118.700 -0.278 0.000 2.971 166 N HA -0.040 4.700 4.740 -0.000 0.000 0.294 166 N C 0.399 175.783 175.510 -0.209 0.000 1.210 166 N CA 0.024 52.959 53.050 -0.191 0.000 1.157 166 N CB -0.218 38.152 38.487 -0.195 0.000 1.450 166 N HN 0.515 nan 8.380 nan 0.000 0.527 167 W N 1.559 122.889 121.300 0.049 0.000 2.358 167 W HA -0.089 4.571 4.660 -0.000 0.000 0.303 167 W C 2.239 178.761 176.519 0.004 0.000 1.208 167 W CA 0.545 57.907 57.345 0.028 0.000 1.274 167 W CB -0.461 29.015 29.460 0.026 0.000 1.138 167 W HN 0.484 nan 8.180 nan 0.000 0.515 168 N N -0.369 118.450 118.700 0.199 0.000 2.036 168 N HA -0.332 4.408 4.740 -0.000 0.000 0.199 168 N C 1.686 177.212 175.510 0.027 0.000 1.036 168 N CA 2.216 55.322 53.050 0.095 0.000 0.870 168 N CB -0.739 37.790 38.487 0.070 0.000 1.055 168 N HN 0.233 nan 8.380 nan 0.000 0.436 169 W N 1.882 123.093 121.300 -0.148 0.000 2.311 169 W HA -0.148 4.512 4.660 -0.000 0.000 0.326 169 W C 2.348 178.681 176.519 -0.309 0.000 1.239 169 W CA 1.568 58.772 57.345 -0.235 0.000 1.258 169 W CB -0.844 28.444 29.460 -0.288 0.000 1.165 169 W HN 0.138 nan 8.180 nan 0.000 0.466 170 I N 1.360 121.833 120.570 -0.160 0.000 2.315 170 I HA -0.426 3.744 4.170 -0.000 0.000 0.251 170 I C 1.723 177.548 176.117 -0.488 0.000 1.125 170 I CA 1.899 62.902 61.300 -0.496 0.000 1.392 170 I CB -0.442 37.383 38.000 -0.292 0.000 1.065 170 I HN 0.149 nan 8.210 nan 0.000 0.424 171 N N 0.752 119.316 118.700 -0.228 0.000 2.250 171 N HA -0.163 4.577 4.740 -0.000 0.000 0.181 171 N C 1.704 177.014 175.510 -0.332 0.000 1.017 171 N CA 0.908 53.861 53.050 -0.161 0.000 0.866 171 N CB -0.292 38.197 38.487 0.003 0.000 0.985 171 N HN 0.333 nan 8.380 nan 0.000 0.429 172 K N 0.653 120.810 120.400 -0.405 0.000 2.160 172 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 172 K C 1.724 177.956 176.600 -0.613 0.000 1.047 172 K CA 1.104 57.123 56.287 -0.447 0.000 0.930 172 K CB 0.215 32.434 32.500 -0.469 0.000 0.720 172 K HN 0.156 nan 8.250 nan 0.000 0.450 173 Q N 0.198 119.482 119.800 -0.860 0.000 1.994 173 Q HA -0.184 4.156 4.340 -0.000 0.000 0.198 173 Q C 1.957 177.349 176.000 -1.014 0.000 0.976 173 Q CA 1.280 56.469 55.803 -1.024 0.000 0.828 173 Q CB -0.495 27.504 28.738 -1.232 0.000 0.894 173 Q HN 0.398 nan 8.270 nan 0.000 0.432 174 Q N -0.324 118.974 119.800 -0.837 0.000 2.290 174 Q HA -0.184 4.156 4.340 -0.000 0.000 0.211 174 Q C 1.559 177.344 176.000 -0.358 0.000 0.991 174 Q CA 1.702 57.180 55.803 -0.541 0.000 0.893 174 Q CB -0.164 28.449 28.738 -0.209 0.000 0.913 174 Q HN 0.436 nan 8.270 nan 0.000 0.428 175 G N -0.087 108.494 108.800 -0.364 0.000 2.662 175 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.207 175 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.207 175 G C 1.184 175.910 174.900 -0.290 0.000 1.154 175 G CA 0.232 45.185 45.100 -0.244 0.000 0.837 175 G HN 0.198 nan 8.290 nan 0.000 0.580 176 K N 0.267 120.450 120.400 -0.361 0.000 2.160 176 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 176 K C 2.429 178.812 176.600 -0.361 0.000 1.047 176 K CA 0.879 56.968 56.287 -0.330 0.000 0.930 176 K CB 0.052 32.333 32.500 -0.366 0.000 0.720 176 K HN 0.037 nan 8.250 nan 0.000 0.450 177 R N -1.269 118.889 120.500 -0.571 0.000 2.210 177 R HA 0.050 4.390 4.340 -0.000 0.000 0.203 177 R C 1.490 177.604 176.300 -0.310 0.000 1.010 177 R CA 0.979 56.719 56.100 -0.600 0.000 1.008 177 R CB -0.019 29.444 30.300 -1.394 0.000 0.923 177 R HN 0.496 nan 8.270 nan 0.000 0.469 178 G N 0.122 108.770 108.800 -0.253 0.000 2.176 178 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 178 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 178 G C -0.034 174.963 174.900 0.162 0.000 0.979 178 G CA 0.077 45.162 45.100 -0.024 0.000 0.641 178 G HN 0.091 nan 8.290 nan 0.000 0.530 179 W N 0.435 121.721 121.300 -0.025 0.000 1.918 179 W HA 0.537 5.197 4.660 -0.000 0.000 0.355 179 W C 1.181 177.743 176.519 0.072 0.000 1.368 179 W CA 0.330 57.693 57.345 0.029 0.000 1.412 179 W CB -0.515 28.965 29.460 0.032 0.000 1.309 179 W HN 0.469 nan 8.180 nan 0.000 0.667 180 G N -1.080 107.948 108.800 0.381 0.000 2.938 180 G HA2 0.339 4.299 3.960 -0.000 0.000 0.258 180 G HA3 0.339 4.299 3.960 -0.000 0.000 0.258 180 G C -0.676 174.420 174.900 0.327 0.000 1.356 180 G CA -0.898 44.361 45.100 0.266 0.000 1.052 180 G HN 0.435 nan 8.290 nan 0.000 0.550 181 Q N -0.879 119.054 119.800 0.221 0.000 2.375 181 Q HA -0.107 4.233 4.340 -0.000 0.000 0.344 181 Q C -0.372 175.736 176.000 0.181 0.000 1.169 181 Q CA -0.185 55.733 55.803 0.192 0.000 1.035 181 Q CB 0.255 29.059 28.738 0.110 0.000 1.222 181 Q HN 0.387 nan 8.270 nan 0.000 0.412 182 L N 5.577 126.846 121.223 0.077 0.000 2.454 182 L HA 0.072 4.412 4.340 -0.000 0.000 0.284 182 L C 1.322 178.160 176.870 -0.055 0.000 1.139 182 L CA 1.042 55.742 54.840 -0.233 0.000 0.911 182 L CB 0.032 41.912 42.059 -0.299 0.000 1.262 182 L HN 0.891 nan 8.230 nan 0.000 0.453 183 T N 0.856 115.408 114.554 -0.003 0.000 2.684 183 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 183 T C 0.930 175.638 174.700 0.014 0.000 1.036 183 T CA 1.307 63.416 62.100 0.016 0.000 1.148 183 T CB -0.160 68.718 68.868 0.016 0.000 0.863 183 T HN 0.584 nan 8.240 nan 0.000 0.436 184 S N 0.079 115.832 115.700 0.089 0.000 2.638 184 S HA 0.595 5.065 4.470 -0.000 0.000 0.274 184 S C -2.015 172.735 174.600 0.250 0.000 1.157 184 S CA -0.928 57.326 58.200 0.090 0.000 0.826 184 S CB 1.806 64.933 63.200 -0.122 0.000 1.139 184 S HN 0.606 nan 8.310 nan 0.000 0.474 185 N N 1.738 120.547 118.700 0.181 0.000 2.747 185 N HA 0.403 5.143 4.740 -0.000 0.000 0.262 185 N C -1.846 173.720 175.510 0.092 0.000 1.261 185 N CA -0.193 52.933 53.050 0.127 0.000 0.809 185 N CB 0.448 39.024 38.487 0.148 0.000 1.450 185 N HN 0.539 nan 8.380 nan 0.000 0.560 186 L N 1.614 122.918 121.223 0.136 0.000 2.330 186 L HA 0.629 4.969 4.340 -0.000 0.000 0.271 186 L C -0.637 176.271 176.870 0.063 0.000 1.013 186 L CA -1.387 53.509 54.840 0.093 0.000 0.816 186 L CB 1.652 43.757 42.059 0.077 0.000 1.287 186 L HN 0.423 nan 8.230 nan 0.000 0.435 187 L N 2.725 124.011 121.223 0.104 0.000 2.309 187 L HA 0.636 4.976 4.340 -0.000 0.000 0.282 187 L C -1.291 175.643 176.870 0.106 0.000 1.036 187 L CA -0.104 54.829 54.840 0.155 0.000 0.806 187 L CB 1.372 43.575 42.059 0.239 0.000 1.220 187 L HN 0.325 nan 8.230 nan 0.000 0.429 188 L N 6.375 127.663 121.223 0.108 0.000 2.410 188 L HA 0.597 4.937 4.340 -0.000 0.000 0.270 188 L C -0.800 176.190 176.870 0.200 0.000 0.983 188 L CA -0.037 54.869 54.840 0.110 0.000 0.822 188 L CB 1.955 44.036 42.059 0.036 0.000 1.285 188 L HN 0.519 nan 8.230 nan 0.000 0.409 189 I N 2.101 122.809 120.570 0.230 0.000 2.468 189 I HA 0.718 4.887 4.170 -0.000 0.000 0.285 189 I C 0.226 176.477 176.117 0.222 0.000 1.039 189 I CA -0.288 61.156 61.300 0.239 0.000 1.074 189 I CB 1.928 40.101 38.000 0.289 0.000 1.228 189 I HN 0.689 nan 8.210 nan 0.000 0.436 193 G N 1.369 110.229 108.800 0.100 0.000 2.205 193 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.269 193 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.269 193 G C 0.067 175.099 174.900 0.220 0.000 0.977 193 G CA 0.674 45.862 45.100 0.146 0.000 0.652 193 G HN 0.406 nan 8.290 nan 0.000 0.539 194 N N 0.153 118.945 118.700 0.154 0.000 2.411 194 N HA 0.342 5.082 4.740 -0.000 0.000 0.261 194 N C 0.070 175.735 175.510 0.258 0.000 1.248 194 N CA 0.647 53.812 53.050 0.191 0.000 0.885 194 N CB 1.318 39.650 38.487 -0.259 0.000 1.062 194 N HN 0.262 nan 8.380 nan 0.000 0.471 195 V N 1.264 121.409 119.914 0.385 0.000 2.638 195 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 195 V C -0.050 176.210 176.094 0.277 0.000 1.052 195 V CA -0.954 61.517 62.300 0.285 0.000 0.885 195 V CB 1.964 33.976 31.823 0.314 0.000 0.999 195 V HN 0.712 nan 8.190 nan 0.000 0.424 196 T N 2.625 117.270 114.554 0.151 0.000 2.821 196 T HA 0.518 4.868 4.350 -0.000 0.000 0.307 196 T C -2.636 172.035 174.700 -0.048 0.000 1.034 196 T CA -2.191 60.012 62.100 0.172 0.000 0.953 196 T CB 1.089 70.070 68.868 0.189 0.000 0.968 196 T HN 0.384 nan 8.240 nan 0.000 0.462 197 P HA 0.177 nan 4.420 nan 0.000 0.266 197 P C 0.301 177.576 177.300 -0.042 0.000 1.186 197 P CA -0.049 62.964 63.100 -0.145 0.000 0.767 197 P CB 0.230 31.892 31.700 -0.062 0.000 0.820 198 A N 3.091 125.854 122.820 -0.096 0.000 2.586 198 A HA 0.270 4.590 4.320 -0.000 0.000 0.231 198 A C 0.541 178.351 177.584 0.376 0.000 1.055 198 A CA 0.862 53.010 52.037 0.186 0.000 0.756 198 A CB -0.582 18.510 19.000 0.153 0.000 0.988 198 A HN 0.868 nan 8.150 nan 0.000 0.509 199 H N -1.090 118.131 119.070 0.252 0.000 2.849 199 H HA 0.531 5.087 4.556 -0.000 0.000 0.271 199 H C -1.591 173.710 175.328 -0.045 0.000 1.461 199 H CA -0.251 55.873 56.048 0.128 0.000 1.146 199 H CB 0.562 30.276 29.762 -0.080 0.000 1.834 199 H HN 1.139 nan 8.280 nan 0.000 0.555 200 Y N 0.065 120.028 120.300 -0.560 0.000 2.504 200 Y HA 0.590 5.140 4.550 -0.000 0.000 0.344 200 Y C -1.527 174.234 175.900 -0.231 0.000 1.023 200 Y CA -0.965 56.816 58.100 -0.532 0.000 1.020 200 Y CB 1.764 39.759 38.460 -0.775 0.000 1.282 200 Y HN 0.505 nan 8.280 nan 0.000 0.454 201 D N 2.136 122.502 120.400 -0.056 0.000 2.385 201 D HA 0.211 4.851 4.640 -0.000 0.000 0.254 201 D C -0.435 175.755 176.300 -0.183 0.000 1.053 201 D CA -0.564 53.389 54.000 -0.077 0.000 0.992 201 D CB 1.630 42.523 40.800 0.155 0.000 1.145 201 D HN 0.822 nan 8.370 nan 0.000 0.523 202 E N 0.009 120.022 120.200 -0.312 0.000 2.609 202 E HA 0.124 4.474 4.350 -0.000 0.000 0.208 202 E C -0.383 175.963 176.600 -0.424 0.000 1.013 202 E CA -0.094 55.911 56.400 -0.658 0.000 1.093 202 E CB 0.678 30.040 29.700 -0.564 0.000 1.129 202 E HN 0.287 nan 8.360 nan 0.000 0.450 203 Q N 0.642 120.298 119.800 -0.240 0.000 2.416 203 Q HA 0.258 4.598 4.340 -0.000 0.000 0.281 203 Q C -0.701 175.163 176.000 -0.226 0.000 1.067 203 Q CA -1.045 54.660 55.803 -0.164 0.000 0.809 203 Q CB 1.777 30.539 28.738 0.041 0.000 1.418 203 Q HN 0.003 nan 8.270 nan 0.000 0.411 204 Q N 1.499 121.057 119.800 -0.404 0.000 2.337 204 Q HA 0.217 4.557 4.340 -0.000 0.000 0.270 204 Q C -0.623 175.150 176.000 -0.379 0.000 1.002 204 Q CA 0.501 55.947 55.803 -0.595 0.000 0.888 204 Q CB 0.316 28.177 28.738 -1.462 0.000 1.222 204 Q HN 0.437 nan 8.270 nan 0.000 0.400 205 N N 1.733 120.140 118.700 -0.487 0.000 2.269 205 N HA 0.505 5.245 4.740 -0.000 0.000 0.304 205 N C -1.211 174.016 175.510 -0.471 0.000 1.072 205 N CA -0.326 52.416 53.050 -0.513 0.000 0.802 205 N CB 1.405 39.395 38.487 -0.829 0.000 1.348 205 N HN 0.350 nan 8.380 nan 0.000 0.484 206 F N 1.774 121.758 119.950 0.057 0.000 2.612 206 F HA 0.421 4.948 4.527 -0.000 0.000 0.332 206 F C -0.779 175.293 175.800 0.452 0.000 1.167 206 F CA -0.801 57.319 58.000 0.200 0.000 0.970 206 F CB 1.149 40.296 39.000 0.245 0.000 1.234 206 F HN 0.276 nan 8.300 nan 0.000 0.453 207 F N 2.887 122.901 119.950 0.107 0.000 2.361 207 F HA 0.531 5.058 4.527 -0.000 0.000 0.364 207 F C 0.368 176.195 175.800 0.045 0.000 1.117 207 F CA -1.821 56.190 58.000 0.019 0.000 1.071 207 F CB 1.304 40.257 39.000 -0.078 0.000 1.188 207 F HN 0.432 nan 8.300 nan 0.000 0.464 208 A N 3.891 126.836 122.820 0.208 0.000 2.478 208 A HA 0.439 4.759 4.320 -0.000 0.000 0.327 208 A C 0.176 177.741 177.584 -0.032 0.000 1.431 208 A CA -0.556 51.505 52.037 0.041 0.000 1.014 208 A CB -0.107 18.897 19.000 0.008 0.000 1.143 208 A HN 0.620 nan 8.150 nan 0.000 0.532 209 Q N 1.630 121.410 119.800 -0.033 0.000 2.392 209 Q HA 0.411 4.751 4.340 -0.000 0.000 0.262 209 Q C 0.192 176.117 176.000 -0.125 0.000 1.003 209 Q CA 0.663 56.429 55.803 -0.062 0.000 0.888 209 Q CB 0.429 29.125 28.738 -0.071 0.000 1.260 209 Q HN 0.690 nan 8.270 nan 0.000 0.435 210 I N 0.601 121.101 120.570 -0.116 0.000 3.620 210 I HA 0.229 4.399 4.170 -0.000 0.000 0.255 210 I C 0.128 176.167 176.117 -0.129 0.000 1.124 210 I CA -0.265 60.948 61.300 -0.145 0.000 1.526 210 I CB 0.303 38.231 38.000 -0.118 0.000 1.681 210 I HN 0.429 nan 8.210 nan 0.000 0.420 211 K N 1.272 121.633 120.400 -0.065 0.000 2.259 211 K HA 0.540 4.859 4.320 -0.000 0.000 0.252 211 K C -0.275 176.283 176.600 -0.071 0.000 0.936 211 K CA 0.267 56.523 56.287 -0.053 0.000 0.810 211 K CB 1.926 34.446 32.500 0.034 0.000 1.143 211 K HN 0.365 nan 8.250 nan 0.000 0.427 212 G N 1.658 110.395 108.800 -0.104 0.000 2.828 212 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.463 212 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.463 212 G C -1.653 173.094 174.900 -0.254 0.000 1.394 212 G CA -0.592 44.475 45.100 -0.054 0.000 0.862 212 G HN 0.492 nan 8.290 nan 0.000 0.540 213 Y N 0.234 120.562 120.300 0.046 0.000 2.409 213 Y HA 0.683 5.233 4.550 -0.000 0.000 0.343 213 Y C 0.772 176.665 175.900 -0.012 0.000 0.973 213 Y CA -0.632 57.472 58.100 0.005 0.000 1.064 213 Y CB 2.333 40.784 38.460 -0.014 0.000 1.207 213 Y HN 0.519 nan 8.280 nan 0.000 0.452 214 K N 2.695 123.154 120.400 0.098 0.000 2.345 214 K HA 0.426 4.746 4.320 -0.000 0.000 0.255 214 K C -0.788 175.851 176.600 0.064 0.000 0.934 214 K CA -1.059 55.286 56.287 0.097 0.000 0.801 214 K CB 2.229 34.802 32.500 0.122 0.000 1.137 214 K HN 0.596 nan 8.250 nan 0.000 0.424 215 R N 2.962 123.514 120.500 0.086 0.000 2.234 215 R HA 0.269 4.609 4.340 -0.000 0.000 0.324 215 R C -1.196 175.216 176.300 0.187 0.000 1.054 215 R CA -0.322 55.828 56.100 0.083 0.000 0.912 215 R CB 0.358 30.727 30.300 0.115 0.000 1.030 215 R HN 0.623 nan 8.270 nan 0.000 0.455 216 C N 6.526 125.916 119.300 0.151 0.000 2.345 216 C HA 0.557 5.017 4.460 -0.000 0.000 0.323 216 C C -0.107 174.987 174.990 0.173 0.000 1.276 216 C CA -0.803 58.329 59.018 0.189 0.000 1.543 216 C CB 0.370 28.180 27.740 0.118 0.000 2.211 216 C HN 0.738 nan 8.230 nan 0.000 0.493 217 I N 4.187 124.890 120.570 0.221 0.000 2.418 217 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 217 I C -0.649 175.457 176.117 -0.018 0.000 1.008 217 I CA -0.266 61.083 61.300 0.082 0.000 1.104 217 I CB 1.084 39.138 38.000 0.088 0.000 1.264 217 I HN 0.442 nan 8.210 nan 0.000 0.438 218 L N 5.741 126.888 121.223 -0.127 0.000 2.354 218 L HA 0.642 4.982 4.340 -0.000 0.000 0.269 218 L C -1.235 175.524 176.870 -0.186 0.000 1.005 218 L CA -0.676 54.186 54.840 0.037 0.000 0.819 218 L CB 1.923 44.185 42.059 0.339 0.000 1.311 218 L HN 0.366 nan 8.230 nan 0.000 0.423 219 F N 1.066 121.250 119.950 0.390 0.000 2.529 219 F HA 0.519 5.046 4.527 -0.000 0.000 0.320 219 F C -2.301 173.372 175.800 -0.212 0.000 1.118 219 F CA -2.462 55.600 58.000 0.104 0.000 0.915 219 F CB 1.657 40.609 39.000 -0.081 0.000 1.161 219 F HN 0.183 nan 8.300 nan 0.000 0.445 220 P HA 0.047 nan 4.420 nan 0.000 0.269 220 P C -1.867 175.142 177.300 -0.485 0.000 1.215 220 P CA -1.042 61.299 63.100 -1.265 0.000 0.780 220 P CB 0.312 31.553 31.700 -0.765 0.000 0.898 221 P HA -0.243 nan 4.420 nan 0.000 0.217 221 P C 0.785 178.078 177.300 -0.011 0.000 1.148 221 P CA 1.699 64.735 63.100 -0.107 0.000 0.828 221 P CB -0.354 31.259 31.700 -0.146 0.000 0.783 222 D N -0.341 120.000 120.400 -0.098 0.000 2.403 222 D HA -0.181 4.459 4.640 -0.000 0.000 0.227 222 D C 1.662 177.939 176.300 -0.038 0.000 0.995 222 D CA 0.781 54.746 54.000 -0.058 0.000 0.928 222 D CB -1.001 39.759 40.800 -0.067 0.000 0.887 222 D HN 0.167 nan 8.370 nan 0.000 0.529 223 Q N -1.411 118.358 119.800 -0.052 0.000 2.280 223 Q HA 0.215 4.555 4.340 -0.000 0.000 0.202 223 Q C 0.850 176.714 176.000 -0.228 0.000 0.903 223 Q CA -0.302 55.403 55.803 -0.163 0.000 0.948 223 Q CB -0.545 28.050 28.738 -0.239 0.000 1.058 223 Q HN 0.346 nan 8.270 nan 0.000 0.493 224 F N 1.042 120.888 119.950 -0.174 0.000 2.091 224 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 224 F C 1.330 176.941 175.800 -0.316 0.000 1.103 224 F CA 1.985 59.904 58.000 -0.135 0.000 1.228 224 F CB 0.318 39.283 39.000 -0.058 0.000 0.984 224 F HN 0.207 nan 8.300 nan 0.000 0.477 225 E N -0.979 119.161 120.200 -0.100 0.000 2.409 225 E HA -0.133 4.216 4.350 -0.000 0.000 0.198 225 E C 1.812 178.036 176.600 -0.626 0.000 1.024 225 E CA 1.123 57.331 56.400 -0.322 0.000 0.861 225 E CB -0.644 28.981 29.700 -0.125 0.000 0.788 225 E HN 0.421 nan 8.360 nan 0.000 0.521 226 C N -0.633 118.367 119.300 -0.500 0.000 3.019 226 C HA 0.313 4.773 4.460 -0.000 0.000 0.295 226 C C 1.922 176.751 174.990 -0.268 0.000 1.256 226 C CA -0.337 58.499 59.018 -0.304 0.000 1.706 226 C CB -0.381 27.212 27.740 -0.246 0.000 2.153 226 C HN 0.356 nan 8.230 nan 0.000 0.618 227 L N -1.290 119.543 121.223 -0.650 0.000 2.463 227 L HA 0.200 4.540 4.340 -0.000 0.000 0.219 227 L C -0.122 176.445 176.870 -0.505 0.000 1.088 227 L CA 0.160 54.558 54.840 -0.736 0.000 0.849 227 L CB -0.120 40.979 42.059 -1.600 0.000 1.012 227 L HN 0.253 nan 8.230 nan 0.000 0.468 228 Y N -1.457 118.468 120.300 -0.626 0.000 2.971 228 Y HA -0.195 4.355 4.550 -0.000 0.000 0.174 228 Y C -2.190 173.458 175.900 -0.421 0.000 1.576 228 Y CA -1.263 56.533 58.100 -0.507 0.000 0.872 228 Y CB -2.071 36.096 38.460 -0.488 0.000 1.396 228 Y HN 0.154 nan 8.280 nan 0.000 0.377 229 P HA 0.022 nan 4.420 nan 0.000 0.271 229 P C 0.139 177.465 177.300 0.044 0.000 1.233 229 P CA -0.056 63.134 63.100 0.150 0.000 0.789 229 P CB 0.609 32.499 31.700 0.317 0.000 0.951 230 Y N 0.538 120.842 120.300 0.006 0.000 2.296 230 Y HA 0.205 4.755 4.550 -0.000 0.000 0.343 230 Y C -1.425 174.492 175.900 0.029 0.000 1.292 230 Y CA -1.365 56.683 58.100 -0.086 0.000 1.490 230 Y CB -0.965 37.310 38.460 -0.308 0.000 1.359 230 Y HN 0.331 nan 8.280 nan 0.000 0.599 231 P HA -0.041 nan 4.420 nan 0.000 0.269 231 P C 0.607 178.051 177.300 0.240 0.000 1.209 231 P CA 0.201 63.466 63.100 0.276 0.000 0.776 231 P CB 0.666 32.588 31.700 0.371 0.000 0.876 232 V N 2.294 122.331 119.914 0.205 0.000 2.317 232 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 232 V C 1.436 177.523 176.094 -0.012 0.000 1.065 232 V CA 2.093 64.428 62.300 0.058 0.000 1.049 232 V CB -1.444 30.346 31.823 -0.055 0.000 0.651 232 V HN 0.666 nan 8.190 nan 0.000 0.450 233 H N -2.320 116.861 119.070 0.185 0.000 2.556 233 H HA 0.077 4.633 4.556 -0.000 0.000 0.268 233 H C 0.945 176.386 175.328 0.187 0.000 0.996 233 H CA 0.156 56.330 56.048 0.209 0.000 1.157 233 H CB -0.324 29.607 29.762 0.281 0.000 1.355 233 H HN 0.413 nan 8.280 nan 0.000 0.597 234 H N 0.772 119.803 119.070 -0.065 0.000 2.548 234 H HA 0.059 4.615 4.556 -0.000 0.000 0.331 234 H C -1.716 173.307 175.328 -0.508 0.000 1.093 234 H CA -2.665 53.011 56.048 -0.621 0.000 1.367 234 H CB 1.649 30.925 29.762 -0.811 0.000 1.455 234 H HN 0.004 nan 8.280 nan 0.000 0.519 235 P HA -0.189 nan 4.420 nan 0.000 0.218 235 P C 0.844 177.990 177.300 -0.255 0.000 1.152 235 P CA 1.603 64.465 63.100 -0.397 0.000 0.857 235 P CB 0.161 31.278 31.700 -0.972 0.000 0.787 236 C N -1.398 117.700 119.300 -0.336 0.000 2.524 236 C HA 0.148 4.607 4.460 -0.000 0.000 0.301 236 C C 0.933 175.681 174.990 -0.404 0.000 1.296 236 C CA -1.010 57.647 59.018 -0.601 0.000 1.683 236 C CB -2.446 24.457 27.740 -1.395 0.000 1.764 236 C HN 0.278 nan 8.230 nan 0.000 0.597 237 D N 0.943 121.218 120.400 -0.207 0.000 2.629 237 D HA -0.075 4.565 4.640 -0.000 0.000 0.228 237 D C 1.046 177.288 176.300 -0.097 0.000 1.127 237 D CA 1.135 55.093 54.000 -0.070 0.000 0.855 237 D CB 0.383 41.146 40.800 -0.062 0.000 1.180 237 D HN 0.488 nan 8.370 nan 0.000 0.484 238 R N 0.157 120.635 120.500 -0.037 0.000 3.584 238 R HA -0.191 4.149 4.340 -0.000 0.000 0.488 238 R C -0.254 176.052 176.300 0.010 0.000 0.869 238 R CA 0.832 56.785 56.100 -0.246 0.000 1.325 238 R CB -1.642 28.322 30.300 -0.560 0.000 2.015 238 R HN 0.658 nan 8.270 nan 0.000 0.489 239 Q N 0.629 120.546 119.800 0.195 0.000 2.274 239 Q HA 0.456 4.796 4.340 -0.000 0.000 0.260 239 Q C -0.240 176.031 176.000 0.452 0.000 0.974 239 Q CA -0.395 55.609 55.803 0.335 0.000 0.876 239 Q CB 2.255 31.108 28.738 0.192 0.000 1.297 239 Q HN 0.051 nan 8.270 nan 0.000 0.446 240 S N 1.156 117.121 115.700 0.442 0.000 2.560 240 S HA -0.049 4.421 4.470 -0.000 0.000 0.284 240 S C 0.598 175.139 174.600 -0.098 0.000 1.327 240 S CA 0.183 58.447 58.200 0.108 0.000 1.055 240 S CB 0.553 63.744 63.200 -0.015 0.000 0.868 240 S HN 0.646 nan 8.310 nan 0.000 0.506 241 Q N 2.059 121.570 119.800 -0.483 0.000 2.392 241 Q HA 0.153 4.493 4.340 -0.000 0.000 0.203 241 Q C -0.152 175.451 176.000 -0.663 0.000 0.917 241 Q CA 0.053 55.414 55.803 -0.736 0.000 0.939 241 Q CB 0.277 28.376 28.738 -1.065 0.000 1.063 241 Q HN 0.552 nan 8.270 nan 0.000 0.516 242 V N 2.559 122.052 119.914 -0.703 0.000 2.455 242 V HA 0.014 4.134 4.120 -0.000 0.000 0.273 242 V C 0.122 176.109 176.094 -0.179 0.000 1.045 242 V CA -0.538 61.391 62.300 -0.619 0.000 0.976 242 V CB 0.836 32.098 31.823 -0.935 0.000 0.993 242 V HN 0.116 nan 8.190 nan 0.000 0.475 243 D N 4.178 124.521 120.400 -0.094 0.000 2.348 243 D HA 0.056 4.696 4.640 -0.000 0.000 0.259 243 D C 0.714 177.118 176.300 0.172 0.000 1.296 243 D CA -0.105 53.936 54.000 0.069 0.000 0.931 243 D CB 0.517 41.358 40.800 0.068 0.000 1.067 243 D HN 0.387 nan 8.370 nan 0.000 0.503 244 F N 1.745 121.676 119.950 -0.030 0.000 2.408 244 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 244 F C 1.956 177.949 175.800 0.321 0.000 1.090 244 F CA 0.588 58.656 58.000 0.113 0.000 1.427 244 F CB -0.072 39.018 39.000 0.151 0.000 1.070 244 F HN 0.397 nan 8.300 nan 0.000 0.549 245 D N -0.822 119.861 120.400 0.472 0.000 2.355 245 D HA -0.043 4.596 4.640 -0.000 0.000 0.218 245 D C 0.456 176.904 176.300 0.246 0.000 1.004 245 D CA 0.610 54.845 54.000 0.392 0.000 0.880 245 D CB -0.173 40.848 40.800 0.369 0.000 0.911 245 D HN 0.354 nan 8.370 nan 0.000 0.528 246 N N 0.366 119.176 118.700 0.183 0.000 3.091 246 N HA 0.059 4.798 4.740 -0.000 0.000 0.185 246 N C -2.933 172.578 175.510 0.001 0.000 1.398 246 N CA -0.814 52.298 53.050 0.104 0.000 0.938 246 N CB 0.913 39.456 38.487 0.093 0.000 1.605 246 N HN -0.239 nan 8.380 nan 0.000 0.597 247 P HA 0.039 nan 4.420 nan 0.000 0.266 247 P C -0.825 176.229 177.300 -0.410 0.000 1.193 247 P CA 0.277 63.158 63.100 -0.365 0.000 0.770 247 P CB 0.600 31.982 31.700 -0.530 0.000 0.836 248 D N 1.544 121.768 120.400 -0.293 0.000 2.514 248 D HA 0.101 4.741 4.640 -0.000 0.000 0.267 248 D C 0.327 176.486 176.300 -0.235 0.000 1.165 248 D CA -0.554 53.321 54.000 -0.208 0.000 0.958 248 D CB -0.420 40.284 40.800 -0.159 0.000 0.992 248 D HN 0.260 nan 8.370 nan 0.000 0.506 249 Y N 0.643 120.952 120.300 0.016 0.000 2.651 249 Y HA -0.135 4.415 4.550 -0.000 0.000 0.293 249 Y C 1.997 177.848 175.900 -0.081 0.000 1.151 249 Y CA 0.512 58.616 58.100 0.007 0.000 1.362 249 Y CB 0.227 38.713 38.460 0.043 0.000 0.973 249 Y HN 0.284 nan 8.280 nan 0.000 0.561 250 E N 0.221 120.402 120.200 -0.032 0.000 2.112 250 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 250 E C 1.903 178.358 176.600 -0.240 0.000 0.979 250 E CA 0.887 57.230 56.400 -0.096 0.000 0.814 250 E CB -0.101 29.542 29.700 -0.094 0.000 0.762 250 E HN 0.576 nan 8.360 nan 0.000 0.460 251 R N -0.800 119.399 120.500 -0.502 0.000 2.225 251 R HA 0.198 4.538 4.340 -0.000 0.000 0.194 251 R C 0.522 176.134 176.300 -1.147 0.000 0.957 251 R CA 0.212 55.779 56.100 -0.889 0.000 1.042 251 R CB 0.366 29.838 30.300 -1.380 0.000 1.004 251 R HN 0.034 nan 8.270 nan 0.000 0.509 252 F N 1.691 121.374 119.950 -0.445 0.000 2.597 252 F HA 0.316 4.843 4.527 -0.000 0.000 0.336 252 F C -1.642 174.042 175.800 -0.194 0.000 1.432 252 F CA -2.159 55.349 58.000 -0.820 0.000 1.120 252 F CB 1.302 39.722 39.000 -0.967 0.000 1.253 252 F HN -0.153 nan 8.300 nan 0.000 0.546 253 P HA -0.233 nan 4.420 nan 0.000 0.216 253 P C 0.746 178.222 177.300 0.292 0.000 1.150 253 P CA 1.580 64.812 63.100 0.220 0.000 0.843 253 P CB 0.293 32.071 31.700 0.130 0.000 0.787 254 N N -1.121 117.800 118.700 0.369 0.000 2.571 254 N HA -0.075 4.665 4.740 -0.000 0.000 0.189 254 N C 1.250 176.904 175.510 0.239 0.000 1.154 254 N CA 0.193 53.399 53.050 0.261 0.000 0.907 254 N CB -0.659 37.939 38.487 0.185 0.000 0.977 254 N HN 0.155 nan 8.380 nan 0.000 0.449 255 F N 2.172 122.239 119.950 0.195 0.000 2.502 255 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 255 F C 1.889 177.738 175.800 0.082 0.000 1.111 255 F CA 0.875 58.894 58.000 0.032 0.000 1.445 255 F CB 0.084 39.056 39.000 -0.046 0.000 1.081 255 F HN 0.030 nan 8.300 nan 0.000 0.558 256 Q N -0.511 119.331 119.800 0.070 0.000 2.472 256 Q HA -0.020 4.320 4.340 -0.000 0.000 0.208 256 Q C 0.713 176.627 176.000 -0.144 0.000 0.958 256 Q CA 0.501 56.257 55.803 -0.077 0.000 0.932 256 Q CB -0.152 28.523 28.738 -0.104 0.000 1.007 256 Q HN 0.467 nan 8.270 nan 0.000 0.508 257 N N 0.102 118.717 118.700 -0.141 0.000 2.205 257 N HA 0.055 4.795 4.740 -0.000 0.000 0.201 257 N C 0.044 175.437 175.510 -0.195 0.000 1.128 257 N CA 0.037 53.009 53.050 -0.130 0.000 0.867 257 N CB 1.299 39.739 38.487 -0.079 0.000 0.996 257 N HN -0.016 nan 8.380 nan 0.000 0.503 258 V N 1.501 121.208 119.914 -0.345 0.000 2.843 258 V HA 0.148 4.268 4.120 -0.000 0.000 0.305 258 V C -0.251 175.679 176.094 -0.273 0.000 1.065 258 V CA 0.266 62.301 62.300 -0.442 0.000 1.116 258 V CB 1.228 32.531 31.823 -0.865 0.000 0.968 258 V HN -0.145 nan 8.190 nan 0.000 0.487 259 V N 5.509 125.355 119.914 -0.113 0.000 2.737 259 V HA 0.711 4.831 4.120 -0.000 0.000 0.298 259 V C 0.157 176.301 176.094 0.084 0.000 1.163 259 V CA 0.187 62.489 62.300 0.003 0.000 0.925 259 V CB 1.513 33.304 31.823 -0.053 0.000 1.037 259 V HN 1.113 nan 8.190 nan 0.000 0.433 260 G N 2.606 111.421 108.800 0.026 0.000 2.714 260 G HA2 0.731 4.691 3.960 -0.000 0.000 0.292 260 G HA3 0.731 4.691 3.960 -0.000 0.000 0.292 260 G C -1.863 172.873 174.900 -0.274 0.000 1.308 260 G CA -0.654 44.301 45.100 -0.241 0.000 0.964 260 G HN 0.401 nan 8.290 nan 0.000 0.484 261 Y N 0.022 120.291 120.300 -0.053 0.000 2.334 261 Y HA 0.505 5.054 4.550 -0.000 0.000 0.328 261 Y C 0.744 176.643 175.900 -0.002 0.000 1.130 261 Y CA -0.705 57.416 58.100 0.035 0.000 1.163 261 Y CB 1.605 40.130 38.460 0.107 0.000 1.207 261 Y HN 0.726 nan 8.280 nan 0.000 0.471 262 E N -0.145 120.149 120.200 0.156 0.000 2.408 262 E HA 0.816 5.166 4.350 -0.000 0.000 0.275 262 E C -1.474 175.189 176.600 0.106 0.000 0.935 262 E CA -1.015 55.456 56.400 0.119 0.000 0.775 262 E CB 2.708 32.480 29.700 0.120 0.000 1.277 262 E HN 0.520 nan 8.360 nan 0.000 0.455 263 T N 0.181 114.780 114.554 0.075 0.000 2.786 263 T HA 0.353 4.702 4.350 -0.000 0.000 0.316 263 T C -1.930 172.757 174.700 -0.022 0.000 1.503 263 T CA -0.570 61.555 62.100 0.043 0.000 1.019 263 T CB 1.719 70.616 68.868 0.050 0.000 1.415 263 T HN 0.360 nan 8.240 nan 0.000 0.496 264 V N 3.330 123.177 119.914 -0.111 0.000 2.409 264 V HA 0.607 4.726 4.120 -0.000 0.000 0.291 264 V C 0.172 176.221 176.094 -0.076 0.000 1.020 264 V CA -0.704 61.445 62.300 -0.252 0.000 0.848 264 V CB 1.350 32.641 31.823 -0.887 0.000 0.990 264 V HN 0.764 nan 8.190 nan 0.000 0.430 265 V N 2.675 122.594 119.914 0.008 0.000 2.481 265 V HA 1.031 5.151 4.120 -0.000 0.000 0.286 265 V C 0.434 176.550 176.094 0.038 0.000 1.042 265 V CA -0.015 62.314 62.300 0.047 0.000 0.928 265 V CB 1.125 32.971 31.823 0.038 0.000 0.986 265 V HN 0.855 nan 8.190 nan 0.000 0.462 266 G N 2.873 111.667 108.800 -0.011 0.000 2.685 266 G HA2 0.654 4.613 3.960 -0.000 0.000 0.298 266 G HA3 0.654 4.613 3.960 -0.000 0.000 0.298 266 G C -2.121 172.608 174.900 -0.284 0.000 1.277 266 G CA -1.743 43.120 45.100 -0.395 0.000 0.986 266 G HN 0.532 nan 8.290 nan 0.000 0.487 267 P HA -0.258 nan 4.420 nan 0.000 0.227 267 P C 1.696 178.898 177.300 -0.163 0.000 1.106 267 P CA 2.762 65.728 63.100 -0.223 0.000 0.998 267 P CB 0.180 31.769 31.700 -0.185 0.000 0.769 268 G N -2.360 106.369 108.800 -0.119 0.000 3.233 268 G HA2 0.013 3.973 3.960 -0.000 0.000 0.227 268 G HA3 0.013 3.973 3.960 -0.000 0.000 0.227 268 G C -0.216 174.607 174.900 -0.129 0.000 1.175 268 G CA -0.089 44.938 45.100 -0.123 0.000 0.781 268 G HN 0.211 nan 8.290 nan 0.000 0.542 269 D N 0.258 120.598 120.400 -0.100 0.000 2.225 269 D HA 0.434 5.074 4.640 -0.000 0.000 0.249 269 D C -0.453 175.803 176.300 -0.074 0.000 1.052 269 D CA -0.105 53.849 54.000 -0.077 0.000 0.909 269 D CB 2.642 43.430 40.800 -0.020 0.000 1.186 269 D HN -0.152 nan 8.370 nan 0.000 0.431 270 V N 2.460 122.332 119.914 -0.070 0.000 2.443 270 V HA 0.218 4.338 4.120 -0.000 0.000 0.293 270 V C -0.479 175.667 176.094 0.087 0.000 1.021 270 V CA -0.889 61.409 62.300 -0.003 0.000 0.848 270 V CB 1.735 33.488 31.823 -0.116 0.000 0.998 270 V HN 0.314 nan 8.190 nan 0.000 0.424 271 L N 5.876 127.168 121.223 0.114 0.000 2.282 271 L HA 0.554 4.894 4.340 -0.000 0.000 0.288 271 L C -0.756 176.115 176.870 0.003 0.000 1.033 271 L CA -0.141 54.719 54.840 0.033 0.000 0.807 271 L CB 1.079 43.101 42.059 -0.062 0.000 1.209 271 L HN 0.673 nan 8.230 nan 0.000 0.423 272 Y N 5.844 126.032 120.300 -0.187 0.000 2.316 272 Y HA 0.596 5.146 4.550 -0.000 0.000 0.331 272 Y C -0.482 175.067 175.900 -0.585 0.000 1.083 272 Y CA -0.778 57.054 58.100 -0.446 0.000 1.206 272 Y CB 0.862 39.117 38.460 -0.341 0.000 1.195 272 Y HN 0.581 nan 8.280 nan 0.000 0.497 273 I N 9.715 129.652 120.570 -1.054 0.000 2.537 273 I HA 0.260 4.430 4.170 -0.000 0.000 0.276 273 I C -2.160 173.186 176.117 -1.285 0.000 1.063 273 I CA -2.274 58.344 61.300 -1.136 0.000 1.144 273 I CB 0.968 38.340 38.000 -1.047 0.000 1.252 273 I HN 0.500 nan 8.210 nan 0.000 0.480 277 W N 1.259 122.565 121.300 0.010 0.000 2.089 277 W HA 0.152 4.812 4.660 -0.000 0.000 0.355 277 W C -0.439 176.119 176.519 0.065 0.000 1.305 277 W CA 0.360 57.730 57.345 0.043 0.000 1.281 277 W CB 0.160 29.595 29.460 -0.042 0.000 1.183 277 W HN -0.046 nan 8.180 nan 0.000 0.604 278 W N 3.338 124.848 121.300 0.350 0.000 2.349 278 W HA 0.241 4.901 4.660 -0.000 0.000 0.309 278 W C 0.235 176.976 176.519 0.370 0.000 1.083 278 W CA -0.514 57.032 57.345 0.335 0.000 1.224 278 W CB 0.211 29.910 29.460 0.399 0.000 1.256 278 W HN 0.144 nan 8.180 nan 0.000 0.461 279 H N 0.940 120.174 119.070 0.273 0.000 2.569 279 H HA 0.430 4.986 4.556 -0.000 0.000 0.357 279 H C -1.232 174.291 175.328 0.326 0.000 1.153 279 H CA -0.760 55.424 56.048 0.225 0.000 1.193 279 H CB 2.061 31.855 29.762 0.053 0.000 1.602 279 H HN 0.520 nan 8.280 nan 0.000 0.523 280 H N 3.860 123.119 119.070 0.314 0.000 2.906 280 H HA 0.296 4.852 4.556 -0.000 0.000 0.324 280 H C -1.383 174.114 175.328 0.281 0.000 0.973 280 H CA -0.674 55.524 56.048 0.250 0.000 1.321 280 H CB 0.738 30.636 29.762 0.227 0.000 1.535 280 H HN 0.474 nan 8.280 nan 0.000 0.518 281 I N 4.988 125.668 120.570 0.183 0.000 2.404 281 I HA 0.236 4.406 4.170 -0.000 0.000 0.293 281 I C 0.005 176.244 176.117 0.204 0.000 0.992 281 I CA -0.584 60.878 61.300 0.271 0.000 1.149 281 I CB 1.615 39.813 38.000 0.329 0.000 1.315 281 I HN 0.683 nan 8.210 nan 0.000 0.446 282 E N 3.389 123.755 120.200 0.275 0.000 2.290 282 E HA 0.484 4.834 4.350 -0.000 0.000 0.274 282 E C -1.418 175.304 176.600 0.203 0.000 0.889 282 E CA -0.762 55.795 56.400 0.263 0.000 0.760 282 E CB 1.672 31.596 29.700 0.373 0.000 1.206 282 E HN 0.328 nan 8.360 nan 0.000 0.419 283 S N 3.732 119.524 115.700 0.155 0.000 2.474 283 S HA 0.185 4.655 4.470 -0.000 0.000 0.276 283 S C 0.605 175.276 174.600 0.118 0.000 1.227 283 S CA -0.688 57.579 58.200 0.112 0.000 1.050 283 S CB 0.071 63.298 63.200 0.046 0.000 0.939 283 S HN 0.400 nan 8.310 nan 0.000 0.490 284 L N 3.698 124.988 121.223 0.113 0.000 2.605 284 L HA -0.056 4.284 4.340 -0.000 0.000 0.296 284 L C 0.382 177.314 176.870 0.104 0.000 1.255 284 L CA 0.117 55.019 54.840 0.103 0.000 0.879 284 L CB -0.195 41.924 42.059 0.100 0.000 1.124 284 L HN 0.501 nan 8.230 nan 0.000 0.507 285 L N 4.748 126.026 121.223 0.093 0.000 2.490 285 L HA 0.011 4.351 4.340 -0.000 0.000 0.274 285 L C 1.014 177.932 176.870 0.080 0.000 1.201 285 L CA -0.033 54.853 54.840 0.077 0.000 0.869 285 L CB -0.004 42.089 42.059 0.056 0.000 1.123 285 L HN 0.746 nan 8.230 nan 0.000 0.484 286 N N 2.081 120.823 118.700 0.070 0.000 2.708 286 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 286 N C 0.843 176.406 175.510 0.089 0.000 1.123 286 N CA 1.041 54.132 53.050 0.069 0.000 0.739 286 N CB -1.127 37.396 38.487 0.060 0.000 1.113 286 N HN 0.978 nan 8.380 nan 0.000 0.561 287 G N -0.691 108.172 108.800 0.105 0.000 3.088 287 G HA2 0.464 4.424 3.960 -0.000 0.000 0.217 287 G HA3 0.464 4.424 3.960 -0.000 0.000 0.217 287 G C 1.021 175.996 174.900 0.125 0.000 1.159 287 G CA 0.981 46.165 45.100 0.140 0.000 0.760 287 G HN 0.783 nan 8.290 nan 0.000 0.550 288 G N 0.354 109.208 108.800 0.090 0.000 2.698 288 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.233 288 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.233 288 G C 0.304 175.244 174.900 0.067 0.000 1.352 288 G CA -0.227 44.917 45.100 0.073 0.000 0.879 288 G HN 1.155 nan 8.290 nan 0.000 0.567 289 I N -1.260 119.346 120.570 0.060 0.000 2.882 289 I HA 0.669 4.839 4.170 -0.000 0.000 0.286 289 I C 0.840 176.999 176.117 0.069 0.000 1.139 289 I CA 0.182 61.517 61.300 0.060 0.000 1.379 289 I CB 1.343 39.385 38.000 0.070 0.000 1.410 289 I HN 1.078 nan 8.210 nan 0.000 0.594 290 T N 3.547 118.142 114.554 0.067 0.000 2.861 290 T HA 0.757 5.107 4.350 -0.000 0.000 0.287 290 T C -0.608 174.156 174.700 0.107 0.000 1.003 290 T CA -0.699 61.443 62.100 0.069 0.000 0.977 290 T CB 1.366 70.270 68.868 0.061 0.000 0.996 290 T HN 0.566 nan 8.240 nan 0.000 0.448 291 I N 1.963 122.594 120.570 0.102 0.000 2.545 291 I HA 0.701 4.870 4.170 -0.000 0.000 0.292 291 I C -0.105 176.069 176.117 0.094 0.000 1.040 291 I CA -0.797 60.594 61.300 0.151 0.000 1.068 291 I CB 2.450 40.578 38.000 0.214 0.000 1.251 291 I HN 0.832 nan 8.210 nan 0.000 0.424 292 T N 4.278 118.892 114.554 0.100 0.000 2.942 292 T HA 0.551 4.900 4.350 -0.000 0.000 0.327 292 T C -1.797 172.913 174.700 0.017 0.000 1.360 292 T CA -0.359 61.756 62.100 0.025 0.000 1.055 292 T CB 1.790 70.651 68.868 -0.010 0.000 1.261 292 T HN 0.248 nan 8.240 nan 0.000 0.485 293 V N 5.253 125.150 119.914 -0.028 0.000 2.448 293 V HA 0.618 4.738 4.120 -0.000 0.000 0.295 293 V C -0.583 175.394 176.094 -0.194 0.000 1.025 293 V CA -0.921 61.338 62.300 -0.068 0.000 0.859 293 V CB 1.884 33.693 31.823 -0.023 0.000 0.988 293 V HN 0.847 nan 8.190 nan 0.000 0.431 294 N N 3.549 122.048 118.700 -0.335 0.000 2.319 294 N HA 0.662 5.402 4.740 -0.000 0.000 0.305 294 N C -1.223 174.050 175.510 -0.395 0.000 1.103 294 N CA -0.357 52.434 53.050 -0.432 0.000 0.815 294 N CB 2.101 39.898 38.487 -1.149 0.000 1.288 294 N HN 0.381 nan 8.380 nan 0.000 0.493 295 F N 0.164 120.093 119.950 -0.035 0.000 2.495 295 F HA 0.486 5.013 4.527 -0.000 0.000 0.327 295 F C -0.136 175.712 175.800 0.079 0.000 1.103 295 F CA -0.806 57.311 58.000 0.196 0.000 0.949 295 F CB 1.766 41.008 39.000 0.404 0.000 1.142 295 F HN 0.175 nan 8.300 nan 0.000 0.457 296 W N 3.677 125.134 121.300 0.261 0.000 2.463 296 W HA 0.353 5.013 4.660 -0.000 0.000 0.316 296 W C -1.530 174.995 176.519 0.009 0.000 1.004 296 W CA -0.970 56.462 57.345 0.146 0.000 1.309 296 W CB 1.517 31.005 29.460 0.047 0.000 1.288 296 W HN 0.432 nan 8.180 nan 0.000 0.423 297 Y N 2.140 122.590 120.300 0.250 0.000 2.330 297 Y HA 0.206 4.756 4.550 -0.000 0.000 0.336 297 Y C 0.797 176.704 175.900 0.012 0.000 1.036 297 Y CA -0.650 57.569 58.100 0.197 0.000 1.125 297 Y CB 1.439 40.107 38.460 0.346 0.000 1.194 297 Y HN 0.216 nan 8.280 nan 0.000 0.469 298 K N 1.945 122.448 120.400 0.171 0.000 2.414 298 K HA 0.262 4.582 4.320 -0.000 0.000 0.272 298 K C 0.590 177.196 176.600 0.009 0.000 0.993 298 K CA -0.027 56.297 56.287 0.061 0.000 0.964 298 K CB 0.361 32.908 32.500 0.077 0.000 0.925 298 K HN 0.918 nan 8.250 nan 0.000 0.487 299 G N 1.379 110.124 108.800 -0.091 0.000 2.667 299 G HA2 0.343 4.303 3.960 -0.000 0.000 0.250 299 G HA3 0.343 4.303 3.960 -0.000 0.000 0.250 299 G C -0.691 174.230 174.900 0.035 0.000 1.212 299 G CA -0.334 44.677 45.100 -0.149 0.000 0.874 299 G HN 0.834 nan 8.290 nan 0.000 0.561 300 A N 1.772 124.655 122.820 0.106 0.000 2.492 300 A HA 0.500 4.820 4.320 -0.000 0.000 0.254 300 A C -1.322 176.331 177.584 0.114 0.000 1.091 300 A CA -0.931 51.218 52.037 0.187 0.000 0.768 300 A CB -0.256 18.893 19.000 0.248 0.000 1.028 300 A HN 0.599 nan 8.150 nan 0.000 0.498 301 P HA 0.022 nan 4.420 nan 0.000 0.261 301 P C 0.396 177.743 177.300 0.078 0.000 1.173 301 P CA 0.371 63.519 63.100 0.080 0.000 0.760 301 P CB -0.009 31.733 31.700 0.070 0.000 0.783 302 T N 1.977 116.577 114.554 0.078 0.000 2.928 302 T HA 0.224 4.574 4.350 -0.000 0.000 0.305 302 T C -1.558 173.176 174.700 0.057 0.000 1.035 302 T CA -1.216 60.931 62.100 0.078 0.000 1.145 302 T CB -0.655 68.262 68.868 0.082 0.000 0.963 302 T HN 0.358 nan 8.240 nan 0.000 0.545 303 P HA 0.278 nan 4.420 nan 0.000 0.276 303 P C 0.295 177.611 177.300 0.026 0.000 1.230 303 P CA -0.646 62.475 63.100 0.036 0.000 0.776 303 P CB 1.202 32.921 31.700 0.031 0.000 0.888 304 K N 2.189 122.606 120.400 0.027 0.000 2.283 304 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 304 K C 0.913 177.528 176.600 0.025 0.000 1.048 304 K CA 0.582 56.885 56.287 0.026 0.000 0.948 304 K CB -0.058 32.458 32.500 0.028 0.000 0.742 304 K HN 0.475 nan 8.250 nan 0.000 0.458 305 R N 1.201 121.714 120.500 0.022 0.000 2.205 305 R HA 0.258 4.598 4.340 -0.000 0.000 0.342 305 R C -0.882 175.418 176.300 -0.000 0.000 1.058 305 R CA -0.256 55.858 56.100 0.025 0.000 0.904 305 R CB 0.192 30.508 30.300 0.026 0.000 1.089 305 R HN -0.014 nan 8.270 nan 0.000 0.471 306 I N 3.035 123.598 120.570 -0.011 0.000 2.301 306 I HA 0.147 4.317 4.170 -0.000 0.000 0.292 306 I C 0.181 176.174 176.117 -0.208 0.000 1.046 306 I CA -0.503 60.715 61.300 -0.138 0.000 1.282 306 I CB 1.038 38.917 38.000 -0.201 0.000 1.409 306 I HN 0.588 nan 8.210 nan 0.000 0.484 307 E N 5.368 125.440 120.200 -0.212 0.000 2.313 307 E HA 0.384 4.734 4.350 -0.000 0.000 0.272 307 E C -1.414 174.989 176.600 -0.329 0.000 1.038 307 E CA -0.415 55.911 56.400 -0.124 0.000 0.863 307 E CB 1.208 30.882 29.700 -0.043 0.000 1.060 307 E HN 0.352 nan 8.360 nan 0.000 0.402 308 Y N 1.230 121.522 120.300 -0.014 0.000 2.509 308 Y HA 0.328 4.878 4.550 -0.000 0.000 0.341 308 Y C -1.470 174.420 175.900 -0.017 0.000 1.038 308 Y CA -2.137 55.950 58.100 -0.022 0.000 1.089 308 Y CB 0.383 38.830 38.460 -0.022 0.000 1.241 308 Y HN 0.489 nan 8.280 nan 0.000 0.468 309 P HA 0.293 nan 4.420 nan 0.000 0.275 309 P C -0.943 176.314 177.300 -0.072 0.000 1.266 309 P CA -0.466 62.688 63.100 0.090 0.000 0.793 309 P CB 0.965 32.696 31.700 0.052 0.000 1.074 310 L N -0.043 121.105 121.223 -0.125 0.000 2.418 310 L HA 0.278 4.617 4.340 -0.000 0.000 0.265 310 L C 1.086 177.841 176.870 -0.192 0.000 1.143 310 L CA -0.742 53.961 54.840 -0.229 0.000 0.809 310 L CB 0.036 41.942 42.059 -0.254 0.000 1.124 310 L HN 0.332 nan 8.230 nan 0.000 0.456 311 K N 0.654 120.908 120.400 -0.243 0.000 2.168 311 K HA 0.246 4.566 4.320 -0.000 0.000 0.258 311 K C 0.986 177.416 176.600 -0.283 0.000 1.010 311 K CA 0.007 56.175 56.287 -0.197 0.000 0.929 311 K CB 0.926 33.345 32.500 -0.134 0.000 0.998 311 K HN 0.708 nan 8.250 nan 0.000 0.479 312 A N 2.152 124.862 122.820 -0.182 0.000 1.903 312 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 312 A C 2.040 179.423 177.584 -0.334 0.000 1.191 312 A CA 2.086 53.996 52.037 -0.212 0.000 0.638 312 A CB -1.114 17.804 19.000 -0.136 0.000 0.823 312 A HN 1.008 nan 8.150 nan 0.000 0.451 313 H N -0.533 118.331 119.070 -0.343 0.000 2.456 313 H HA -0.109 4.447 4.556 -0.000 0.000 0.296 313 H C 1.659 176.626 175.328 -0.602 0.000 1.079 313 H CA 1.495 57.140 56.048 -0.672 0.000 1.322 313 H CB -0.462 28.821 29.762 -0.798 0.000 1.388 313 H HN 0.681 nan 8.280 nan 0.000 0.538 314 Q N 1.121 120.346 119.800 -0.958 0.000 2.119 314 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 314 Q C 2.172 177.943 176.000 -0.382 0.000 0.972 314 Q CA 1.104 56.539 55.803 -0.614 0.000 0.847 314 Q CB 0.102 28.516 28.738 -0.540 0.000 0.903 314 Q HN 0.544 nan 8.270 nan 0.000 0.433 315 K N 0.428 120.603 120.400 -0.375 0.000 1.984 315 K HA -0.098 4.221 4.320 -0.000 0.000 0.209 315 K C 2.176 178.565 176.600 -0.351 0.000 1.046 315 K CA 1.380 57.481 56.287 -0.310 0.000 0.934 315 K CB -0.270 32.049 32.500 -0.302 0.000 0.717 315 K HN -0.036 nan 8.250 nan 0.000 0.438 316 V N 1.851 121.494 119.914 -0.451 0.000 2.363 316 V HA -0.350 3.770 4.120 -0.000 0.000 0.254 316 V C 2.374 178.338 176.094 -0.216 0.000 1.074 316 V CA 2.143 64.179 62.300 -0.440 0.000 1.069 316 V CB -1.021 30.535 31.823 -0.444 0.000 0.659 316 V HN 0.414 nan 8.190 nan 0.000 0.455 317 A N -0.167 122.527 122.820 -0.210 0.000 1.858 317 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 317 A C 1.400 178.956 177.584 -0.047 0.000 1.190 317 A CA 1.178 53.187 52.037 -0.046 0.000 0.617 317 A CB -0.467 18.512 19.000 -0.036 0.000 0.827 317 A HN 0.485 nan 8.150 nan 0.000 0.443 321 N N 2.017 120.736 118.700 0.032 0.000 2.043 321 N HA -0.088 4.651 4.740 -0.000 0.000 0.193 321 N C 1.891 177.426 175.510 0.040 0.000 1.037 321 N CA 1.609 54.678 53.050 0.031 0.000 0.851 321 N CB -0.200 38.301 38.487 0.024 0.000 1.027 321 N HN 0.228 nan 8.380 nan 0.000 0.422 322 I N 1.675 122.264 120.570 0.033 0.000 2.194 322 I HA -0.273 3.897 4.170 -0.000 0.000 0.246 322 I C 2.113 178.277 176.117 0.079 0.000 1.093 322 I CA 1.286 62.611 61.300 0.042 0.000 1.355 322 I CB -0.260 37.753 38.000 0.021 0.000 1.046 322 I HN 0.235 nan 8.210 nan 0.000 0.413 323 E N 0.689 120.948 120.200 0.099 0.000 2.031 323 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 323 E C 1.081 177.829 176.600 0.247 0.000 0.994 323 E CA 0.877 57.380 56.400 0.172 0.000 0.800 323 E CB 0.008 29.811 29.700 0.173 0.000 0.752 323 E HN 0.446 nan 8.360 nan 0.000 0.447 327 G N 0.489 109.362 108.800 0.121 0.000 2.421 327 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 327 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 327 G C 1.094 176.019 174.900 0.043 0.000 1.171 327 G CA 1.395 46.511 45.100 0.026 0.000 0.775 327 G HN 0.291 nan 8.290 nan 0.000 0.543 328 E N 0.444 120.697 120.200 0.087 0.000 2.001 328 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 328 E C 2.909 179.527 176.600 0.031 0.000 1.002 328 E CA 1.211 57.645 56.400 0.056 0.000 0.819 328 E CB -0.518 29.217 29.700 0.058 0.000 0.769 328 E HN 0.282 nan 8.360 nan 0.000 0.454 329 A N 0.893 123.733 122.820 0.032 0.000 1.873 329 A HA -0.279 4.041 4.320 -0.000 0.000 0.219 329 A C 2.210 179.801 177.584 0.011 0.000 1.269 329 A CA 2.263 54.314 52.037 0.022 0.000 0.671 329 A CB -1.336 17.680 19.000 0.026 0.000 0.842 329 A HN 0.309 nan 8.150 nan 0.000 0.460 330 L N -0.749 120.476 121.223 0.004 0.000 2.456 330 L HA 0.064 4.404 4.340 -0.000 0.000 0.224 330 L C 1.615 178.473 176.870 -0.019 0.000 1.148 330 L CA 0.426 55.261 54.840 -0.009 0.000 0.825 330 L CB -1.184 40.865 42.059 -0.016 0.000 0.937 330 L HN 0.745 nan 8.230 nan 0.000 0.450 331 G N 1.989 110.779 108.800 -0.017 0.000 2.350 331 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.298 331 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.298 331 G C -0.066 174.807 174.900 -0.044 0.000 1.037 331 G CA 0.622 45.709 45.100 -0.021 0.000 1.074 331 G HN 0.587 nan 8.290 nan 0.000 0.511 332 N N -0.914 117.740 118.700 -0.075 0.000 5.326 332 N HA 0.099 4.839 4.740 -0.000 0.000 0.147 332 N C -1.141 174.262 175.510 -0.178 0.000 1.192 332 N CA -0.298 52.686 53.050 -0.110 0.000 1.002 332 N CB 0.375 38.811 38.487 -0.086 0.000 1.610 332 N HN -0.036 nan 8.380 nan 0.000 1.009 333 P HA -0.232 nan 4.420 nan 0.000 0.221 333 P C 0.709 177.847 177.300 -0.269 0.000 1.141 333 P CA 1.236 64.050 63.100 -0.477 0.000 0.794 333 P CB 0.453 31.748 31.700 -0.675 0.000 0.764 334 Q N 0.276 119.933 119.800 -0.237 0.000 2.079 334 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 334 Q C 2.071 178.013 176.000 -0.096 0.000 0.974 334 Q CA 1.093 56.776 55.803 -0.200 0.000 0.840 334 Q CB -0.384 28.227 28.738 -0.212 0.000 0.898 334 Q HN 0.504 nan 8.270 nan 0.000 0.430 335 E N 0.560 120.710 120.200 -0.083 0.000 2.338 335 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 335 E C 2.088 178.680 176.600 -0.013 0.000 1.007 335 E CA 0.397 56.773 56.400 -0.040 0.000 0.849 335 E CB 0.006 29.684 29.700 -0.037 0.000 0.774 335 E HN 0.109 nan 8.360 nan 0.000 0.506 336 V N 1.217 121.120 119.914 -0.018 0.000 2.231 336 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 336 V C 2.395 178.525 176.094 0.061 0.000 1.058 336 V CA 2.272 64.591 62.300 0.031 0.000 1.022 336 V CB -1.250 30.611 31.823 0.063 0.000 0.640 336 V HN 0.432 nan 8.190 nan 0.000 0.445 337 G N 0.480 109.326 108.800 0.076 0.000 2.587 337 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.217 337 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.217 337 G C -0.131 174.807 174.900 0.064 0.000 1.240 337 G CA 1.445 46.597 45.100 0.087 0.000 0.794 337 G HN 0.534 nan 8.290 nan 0.000 0.580 338 P HA -0.134 nan 4.420 nan 0.000 0.218 338 P C 1.998 179.321 177.300 0.039 0.000 1.152 338 P CA 0.846 63.968 63.100 0.037 0.000 0.857 338 P CB -0.095 31.618 31.700 0.022 0.000 0.787 339 L N -1.162 120.084 121.223 0.038 0.000 2.005 339 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 339 L C 2.304 179.204 176.870 0.050 0.000 1.072 339 L CA 1.665 56.528 54.840 0.039 0.000 0.744 339 L CB -1.191 40.889 42.059 0.035 0.000 0.895 339 L HN -0.148 nan 8.230 nan 0.000 0.433 340 L N -0.176 121.080 121.223 0.056 0.000 2.089 340 L HA -0.291 4.048 4.340 -0.000 0.000 0.213 340 L C 2.381 179.291 176.870 0.066 0.000 1.079 340 L CA 1.492 56.367 54.840 0.060 0.000 0.758 340 L CB -0.970 41.131 42.059 0.069 0.000 0.891 340 L HN 0.457 nan 8.230 nan 0.000 0.433 341 N N -0.348 118.391 118.700 0.065 0.000 2.106 341 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 341 N C 1.293 176.842 175.510 0.065 0.000 1.029 341 N CA 1.483 54.573 53.050 0.066 0.000 0.848 341 N CB -0.415 38.107 38.487 0.059 0.000 1.007 341 N HN 0.449 nan 8.380 nan 0.000 0.423 345 K N 2.776 123.232 120.400 0.094 0.000 2.477 345 K HA 0.158 4.478 4.320 -0.000 0.000 0.275 345 K C 1.144 177.770 176.600 0.043 0.000 1.054 345 K CA 1.337 57.661 56.287 0.062 0.000 1.135 345 K CB -0.080 32.449 32.500 0.048 0.000 0.854 345 K HN 0.577 nan 8.250 nan 0.000 0.484 346 G N 2.909 111.725 108.800 0.027 0.000 2.189 346 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 346 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 346 G C 0.879 175.759 174.900 -0.034 0.000 0.975 346 G CA 0.762 45.862 45.100 0.000 0.000 0.644 346 G HN 0.701 nan 8.290 nan 0.000 0.537 347 R N -2.097 118.382 120.500 -0.036 0.000 2.197 347 R HA 0.328 4.668 4.340 -0.000 0.000 0.188 347 R C 1.350 177.460 176.300 -0.317 0.000 1.015 347 R CA 0.762 56.753 56.100 -0.182 0.000 1.132 347 R CB 0.229 30.437 30.300 -0.153 0.000 1.134 347 R HN 0.393 nan 8.270 nan 0.000 0.560 348 Y N 0.801 121.109 120.300 0.014 0.000 2.557 348 Y HA 0.302 4.852 4.550 -0.000 0.000 0.247 348 Y C 0.205 176.115 175.900 0.017 0.000 1.164 348 Y CA -0.770 57.339 58.100 0.014 0.000 1.218 348 Y CB 0.007 38.477 38.460 0.015 0.000 1.210 348 Y HN 0.037 nan 8.280 nan 0.000 0.529 349 N N 0.000 118.777 118.700 0.128 0.000 1.763 349 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 349 N CA 0.000 53.102 53.050 0.087 0.000 0.885 349 N CB 0.000 38.518 38.487 0.052 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667