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 1pt2_1_A DATA FIRST_RESID 34 DATA SEQUENCE QKPYKETYGI SHITRHDMLQ IPEQQKNEKY QVPEFDSSTI KNISSAKGLD DATA SEQUENCE VWDSWPLQNA DGTVANYHGY HIVFALAGDP KNADDTSIYM FYQKVGETSI DATA SEQUENCE DSWKNAGRVF KDSDKFDAND SILKDQTQEW SGSATFTSDG KIRLFYTDFS DATA SEQUENCE GKHYGKQTLT TAQVNVSASD SSLNINGVED YKSIFDGDGK TYQNVQQFID DATA SEQUENCE EGNYSSGDNH TLRDPHYVED KGHKYLVFEA NTGTEDGYQG EESLFNKAYY DATA SEQUENCE GKSTSFFRQE SQKLLQSDKK RTAELANGAL GMIELNDDYT LKKVMKPLIA DATA SEQUENCE SNTVTDEIAR ANVFKMNGKW YLFTDSRGSK MTIDGITSND IYMLGYVSNS DATA SEQUENCE LTGPYKPLNK TGLVLKMDLD PNDVTFTYSH FAVPQAKGNN VVITSYMTNR DATA SEQUENCE GFYADKQSTF APSFLLNIKG KKTSVVKDSI LEQGQLTVNK 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 34 Q HA 0.000 nan 4.340 nan 0.000 0.214 34 Q C 0.000 175.637 176.000 -0.604 0.000 1.003 34 Q CA 0.000 55.422 55.803 -0.634 0.000 1.022 34 Q CB 0.000 28.324 28.738 -0.691 0.000 1.108 35 K N 1.974 122.207 120.400 -0.279 0.000 2.172 35 K HA 0.823 5.143 4.320 -0.000 0.000 0.276 35 K C -2.280 174.359 176.600 0.065 0.000 1.013 35 K CA -1.076 55.161 56.287 -0.084 0.000 0.913 35 K CB 0.545 33.019 32.500 -0.043 0.000 1.055 35 K HN 0.793 nan 8.250 nan 0.000 0.461 36 P HA 0.165 nan 4.420 nan 0.000 0.265 36 P C -1.009 176.313 177.300 0.037 0.000 1.193 36 P CA 0.323 63.465 63.100 0.070 0.000 0.765 36 P CB -0.134 31.513 31.700 -0.088 0.000 0.823 37 Y N -0.722 119.481 120.300 -0.161 0.000 2.669 37 Y HA 0.769 5.319 4.550 0.000 0.000 0.335 37 Y C -0.665 175.083 175.900 -0.253 0.000 1.116 37 Y CA -1.545 56.450 58.100 -0.175 0.000 1.081 37 Y CB 1.758 40.154 38.460 -0.107 0.000 1.297 37 Y HN 0.248 nan 8.280 nan 0.000 0.484 38 K N 1.225 121.544 120.400 -0.135 0.000 2.507 38 K HA 0.530 4.850 4.320 -0.000 0.000 0.252 38 K C -1.954 174.543 176.600 -0.172 0.000 0.943 38 K CA -0.501 55.629 56.287 -0.262 0.000 0.808 38 K CB 1.752 34.113 32.500 -0.232 0.000 1.142 38 K HN 0.756 nan 8.250 nan 0.000 0.426 39 E N 2.061 122.090 120.200 -0.285 0.000 2.307 39 E HA 0.133 4.483 4.350 -0.000 0.000 0.280 39 E C -0.257 176.066 176.600 -0.460 0.000 0.900 39 E CA -0.497 55.669 56.400 -0.389 0.000 0.790 39 E CB 1.463 30.867 29.700 -0.493 0.000 1.261 39 E HN 0.615 nan 8.360 nan 0.000 0.405 40 T N 1.258 115.647 114.554 -0.275 0.000 3.054 40 T HA 0.029 4.379 4.350 -0.000 0.000 0.259 40 T C 0.536 175.438 174.700 0.337 0.000 1.092 40 T CA 0.740 62.871 62.100 0.051 0.000 1.121 40 T CB -0.472 68.455 68.868 0.099 0.000 0.912 40 T HN 0.573 nan 8.240 nan 0.000 0.489 41 Y N 1.230 121.617 120.300 0.144 0.000 4.177 41 Y HA -0.155 4.395 4.550 -0.000 0.000 0.227 41 Y C 1.551 177.492 175.900 0.069 0.000 1.154 41 Y CA 0.629 58.795 58.100 0.110 0.000 1.887 41 Y CB -2.336 36.208 38.460 0.139 0.000 1.594 41 Y HN 0.625 nan 8.280 nan 0.000 0.668 42 G N -0.177 108.706 108.800 0.139 0.000 2.166 42 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 42 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 42 G C 0.250 175.187 174.900 0.061 0.000 0.986 42 G CA 0.560 45.706 45.100 0.077 0.000 0.683 42 G HN 1.143 nan 8.290 nan 0.000 0.527 43 I N -3.179 117.446 120.570 0.092 0.000 3.067 43 I HA 0.883 5.053 4.170 -0.000 0.000 0.312 43 I C 0.350 176.384 176.117 -0.137 0.000 1.073 43 I CA -1.205 60.067 61.300 -0.047 0.000 1.016 43 I CB 1.813 39.746 38.000 -0.112 0.000 1.227 43 I HN -0.040 nan 8.210 nan 0.000 0.456 44 S N 0.709 116.276 115.700 -0.223 0.000 2.645 44 S HA 0.485 4.955 4.470 -0.000 0.000 0.266 44 S C -0.649 173.639 174.600 -0.521 0.000 1.258 44 S CA -0.374 57.703 58.200 -0.204 0.000 0.990 44 S CB 0.237 63.362 63.200 -0.124 0.000 0.967 44 S HN 0.607 nan 8.310 nan 0.000 0.556 45 H N 0.183 119.234 119.070 -0.031 0.000 2.947 45 H HA 0.301 4.857 4.556 -0.000 0.000 0.354 45 H C -0.952 174.358 175.328 -0.031 0.000 1.085 45 H CA -0.489 55.559 56.048 -0.000 0.000 1.253 45 H CB 0.919 30.764 29.762 0.139 0.000 1.757 45 H HN 0.405 nan 8.280 nan 0.000 0.523 46 I N 3.730 124.320 120.570 0.033 0.000 2.389 46 I HA -0.010 4.160 4.170 -0.000 0.000 0.295 46 I C 1.045 177.218 176.117 0.094 0.000 1.117 46 I CA 0.010 61.341 61.300 0.051 0.000 1.317 46 I CB 0.217 38.221 38.000 0.006 0.000 1.431 46 I HN 0.476 nan 8.210 nan 0.000 0.521 47 T N 2.648 117.274 114.554 0.121 0.000 2.913 47 T HA 0.336 4.685 4.350 -0.000 0.000 0.287 47 T C 1.225 175.981 174.700 0.094 0.000 1.008 47 T CA -0.763 61.414 62.100 0.129 0.000 1.067 47 T CB 1.673 70.638 68.868 0.162 0.000 0.996 47 T HN 0.507 nan 8.240 nan 0.000 0.513 48 R N -0.161 120.398 120.500 0.099 0.000 2.105 48 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 48 R C 2.338 178.747 176.300 0.183 0.000 1.135 48 R CA 1.525 57.694 56.100 0.116 0.000 0.967 48 R CB -0.647 29.706 30.300 0.087 0.000 0.861 48 R HN 0.773 nan 8.270 nan 0.000 0.442 49 H N 1.088 120.195 119.070 0.061 0.000 2.353 49 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 49 H C 1.071 176.300 175.328 -0.164 0.000 1.090 49 H CA 1.644 57.511 56.048 -0.302 0.000 1.327 49 H CB 0.235 29.591 29.762 -0.677 0.000 1.383 49 H HN 0.138 nan 8.280 nan 0.000 0.508 50 D N 0.264 120.653 120.400 -0.018 0.000 2.117 50 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 50 D C 2.390 178.621 176.300 -0.115 0.000 0.982 50 D CA 0.666 54.636 54.000 -0.051 0.000 0.828 50 D CB -0.067 40.755 40.800 0.035 0.000 0.967 50 D HN 0.330 nan 8.370 nan 0.000 0.464 51 M N 0.097 119.650 119.600 -0.079 0.000 2.213 51 M HA -0.046 4.434 4.480 -0.000 0.000 0.263 51 M C 2.266 178.499 176.300 -0.112 0.000 1.062 51 M CA 0.698 55.935 55.300 -0.105 0.000 1.105 51 M CB -0.811 31.749 32.600 -0.066 0.000 1.385 51 M HN 0.058 nan 8.290 nan 0.000 0.417 52 L N 0.025 121.184 121.223 -0.107 0.000 2.275 52 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 52 L C 2.344 179.132 176.870 -0.136 0.000 1.119 52 L CA 0.612 55.396 54.840 -0.093 0.000 0.790 52 L CB -0.369 41.653 42.059 -0.061 0.000 0.919 52 L HN 0.307 nan 8.230 nan 0.000 0.443 53 Q N -0.445 119.238 119.800 -0.196 0.000 2.378 53 Q HA -0.009 4.331 4.340 -0.000 0.000 0.205 53 Q C 2.190 178.120 176.000 -0.116 0.000 0.954 53 Q CA 0.995 56.698 55.803 -0.167 0.000 0.901 53 Q CB 0.061 28.685 28.738 -0.189 0.000 0.981 53 Q HN 0.566 nan 8.270 nan 0.000 0.483 54 I N 1.248 121.743 120.570 -0.124 0.000 2.202 54 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 54 I C -0.725 175.378 176.117 -0.023 0.000 1.091 54 I CA 0.770 62.001 61.300 -0.115 0.000 1.368 54 I CB -1.477 36.390 38.000 -0.221 0.000 1.058 54 I HN 0.079 nan 8.210 nan 0.000 0.410 55 P HA -0.250 nan 4.420 nan 0.000 0.218 55 P C 1.424 178.745 177.300 0.035 0.000 1.154 55 P CA 1.648 64.774 63.100 0.043 0.000 0.872 55 P CB 0.072 31.790 31.700 0.031 0.000 0.790 56 E N -0.594 119.614 120.200 0.013 0.000 2.076 56 E HA -0.171 4.179 4.350 -0.000 0.000 0.190 56 E C 2.193 178.815 176.600 0.037 0.000 0.979 56 E CA 1.122 57.534 56.400 0.019 0.000 0.807 56 E CB -0.833 28.870 29.700 0.006 0.000 0.761 56 E HN 0.155 nan 8.360 nan 0.000 0.454 57 Q N 0.044 119.857 119.800 0.023 0.000 2.124 57 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 57 Q C 2.020 178.109 176.000 0.147 0.000 0.977 57 Q CA 1.810 57.644 55.803 0.053 0.000 0.850 57 Q CB -0.090 28.610 28.738 -0.064 0.000 0.901 57 Q HN 0.543 nan 8.270 nan 0.000 0.429 58 Q N -0.635 119.234 119.800 0.115 0.000 2.488 58 Q HA -0.098 4.242 4.340 -0.000 0.000 0.211 58 Q C 1.141 177.219 176.000 0.129 0.000 0.967 58 Q CA 0.796 56.698 55.803 0.165 0.000 0.926 58 Q CB 0.047 28.886 28.738 0.169 0.000 0.992 58 Q HN 0.183 nan 8.270 nan 0.000 0.506 59 K N 0.961 121.418 120.400 0.094 0.000 2.365 59 K HA -0.010 4.310 4.320 -0.000 0.000 0.199 59 K C 0.588 177.211 176.600 0.038 0.000 1.045 59 K CA 0.252 56.570 56.287 0.052 0.000 0.962 59 K CB 0.006 32.528 32.500 0.037 0.000 0.759 59 K HN 0.164 nan 8.250 nan 0.000 0.469 60 N N 1.518 120.264 118.700 0.077 0.000 2.452 60 N HA -0.054 4.686 4.740 -0.000 0.000 0.266 60 N C 0.880 176.334 175.510 -0.093 0.000 1.175 60 N CA 0.563 53.609 53.050 -0.006 0.000 0.945 60 N CB 1.122 39.619 38.487 0.017 0.000 1.063 60 N HN 0.314 nan 8.380 nan 0.000 0.472 61 E N 4.059 124.181 120.200 -0.130 0.000 2.265 61 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 61 E C 1.559 178.028 176.600 -0.218 0.000 0.996 61 E CA 1.262 57.575 56.400 -0.146 0.000 0.832 61 E CB -0.494 29.129 29.700 -0.128 0.000 0.756 61 E HN 0.731 nan 8.360 nan 0.000 0.491 62 K N -1.063 119.113 120.400 -0.373 0.000 2.160 62 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 62 K C 0.762 177.088 176.600 -0.457 0.000 1.047 62 K CA 1.625 57.600 56.287 -0.520 0.000 0.930 62 K CB -0.202 31.776 32.500 -0.870 0.000 0.720 62 K HN 0.629 nan 8.250 nan 0.000 0.450 63 Y N 0.333 120.626 120.300 -0.013 0.000 2.681 63 Y HA 0.269 4.819 4.550 -0.000 0.000 0.267 63 Y C -0.208 175.681 175.900 -0.018 0.000 1.166 63 Y CA -0.450 57.650 58.100 -0.000 0.000 1.209 63 Y CB 0.231 38.698 38.460 0.011 0.000 1.161 63 Y HN -0.096 nan 8.280 nan 0.000 0.534 64 Q N 0.435 120.243 119.800 0.014 0.000 2.331 64 Q HA 0.446 4.786 4.340 -0.000 0.000 0.267 64 Q C -0.525 175.376 176.000 -0.166 0.000 1.006 64 Q CA -0.946 54.820 55.803 -0.061 0.000 0.818 64 Q CB 2.971 31.653 28.738 -0.093 0.000 1.276 64 Q HN -0.020 nan 8.270 nan 0.000 0.450 65 V N 5.537 125.335 119.914 -0.192 0.000 2.584 65 V HA -0.009 4.111 4.120 -0.000 0.000 0.303 65 V C -1.644 174.119 176.094 -0.550 0.000 1.035 65 V CA -0.527 61.556 62.300 -0.362 0.000 1.172 65 V CB -0.363 31.362 31.823 -0.164 0.000 0.896 65 V HN 0.680 nan 8.190 nan 0.000 0.486 66 P HA 0.139 nan 4.420 nan 0.000 0.274 66 P C -0.277 176.451 177.300 -0.954 0.000 1.231 66 P CA -0.492 62.142 63.100 -0.778 0.000 0.790 66 P CB 0.658 31.886 31.700 -0.787 0.000 0.951 67 E N 1.282 121.126 120.200 -0.593 0.000 2.376 67 E HA 0.122 4.472 4.350 -0.000 0.000 0.266 67 E C -0.980 175.305 176.600 -0.524 0.000 1.009 67 E CA -0.197 55.928 56.400 -0.460 0.000 0.902 67 E CB 0.016 29.581 29.700 -0.224 0.000 0.972 67 E HN 0.172 nan 8.360 nan 0.000 0.439 68 F N 2.213 122.127 119.950 -0.059 0.000 2.450 68 F HA 0.229 4.756 4.527 -0.000 0.000 0.328 68 F C 0.412 176.201 175.800 -0.019 0.000 1.068 68 F CA -0.939 57.041 58.000 -0.034 0.000 1.007 68 F CB 1.031 40.022 39.000 -0.015 0.000 1.251 68 F HN 0.373 nan 8.300 nan 0.000 0.492 69 D N 0.023 120.546 120.400 0.204 0.000 2.412 69 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 69 D C 0.929 177.281 176.300 0.087 0.000 1.093 69 D CA -0.151 53.910 54.000 0.102 0.000 0.850 69 D CB 1.173 42.017 40.800 0.073 0.000 1.046 69 D HN 0.493 nan 8.370 nan 0.000 0.507 70 S N 1.955 117.695 115.700 0.066 0.000 2.400 70 S HA -0.230 4.240 4.470 -0.000 0.000 0.232 70 S C 1.723 176.332 174.600 0.015 0.000 1.025 70 S CA 1.283 59.505 58.200 0.037 0.000 0.993 70 S CB -0.461 62.750 63.200 0.019 0.000 0.808 70 S HN 0.411 nan 8.310 nan 0.000 0.478 71 S N 1.356 117.066 115.700 0.015 0.000 2.607 71 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 71 S C 1.550 176.156 174.600 0.010 0.000 0.969 71 S CA 0.676 58.880 58.200 0.006 0.000 0.927 71 S CB -0.855 62.347 63.200 0.004 0.000 0.772 71 S HN 0.807 nan 8.310 nan 0.000 0.533 72 T N -0.945 113.621 114.554 0.020 0.000 3.069 72 T HA 0.390 4.739 4.350 -0.000 0.000 0.252 72 T C 0.456 175.163 174.700 0.012 0.000 1.053 72 T CA -0.442 61.670 62.100 0.021 0.000 0.964 72 T CB -0.315 68.575 68.868 0.037 0.000 1.005 72 T HN 0.240 nan 8.240 nan 0.000 0.532 73 I N 2.705 123.277 120.570 0.002 0.000 2.352 73 I HA 0.441 4.611 4.170 -0.000 0.000 0.290 73 I C 0.181 176.287 176.117 -0.018 0.000 1.036 73 I CA -0.596 60.697 61.300 -0.013 0.000 1.336 73 I CB 0.620 38.609 38.000 -0.018 0.000 1.407 73 I HN 0.187 nan 8.210 nan 0.000 0.497 74 K N 4.758 125.144 120.400 -0.023 0.000 2.208 74 K HA 0.411 4.731 4.320 -0.000 0.000 0.247 74 K C -0.180 176.385 176.600 -0.059 0.000 0.953 74 K CA -0.917 55.352 56.287 -0.031 0.000 0.837 74 K CB 1.484 33.971 32.500 -0.022 0.000 1.131 74 K HN 0.378 nan 8.250 nan 0.000 0.431 75 N N 1.189 119.851 118.700 -0.063 0.000 2.453 75 N HA 0.081 4.820 4.740 -0.000 0.000 0.253 75 N C -0.105 175.319 175.510 -0.144 0.000 1.252 75 N CA 0.031 53.021 53.050 -0.099 0.000 0.917 75 N CB 0.382 38.827 38.487 -0.070 0.000 1.117 75 N HN 0.410 nan 8.380 nan 0.000 0.442 76 I N 1.528 121.947 120.570 -0.251 0.000 2.576 76 I HA -0.129 4.041 4.170 -0.000 0.000 0.288 76 I C 1.756 177.786 176.117 -0.144 0.000 1.126 76 I CA 0.027 61.143 61.300 -0.307 0.000 1.362 76 I CB 0.142 37.758 38.000 -0.640 0.000 1.419 76 I HN 0.572 nan 8.210 nan 0.000 0.533 77 S N 3.117 118.773 115.700 -0.072 0.000 2.399 77 S HA -0.190 4.279 4.470 -0.000 0.000 0.231 77 S C 1.837 176.433 174.600 -0.005 0.000 1.022 77 S CA 1.202 59.384 58.200 -0.030 0.000 0.983 77 S CB -0.327 62.866 63.200 -0.011 0.000 0.803 77 S HN 0.768 nan 8.310 nan 0.000 0.480 78 S N 1.018 116.735 115.700 0.029 0.000 2.562 78 S HA 0.476 4.946 4.470 -0.000 0.000 0.221 78 S C 1.637 176.288 174.600 0.084 0.000 0.975 78 S CA 0.182 58.422 58.200 0.067 0.000 0.918 78 S CB -0.209 63.063 63.200 0.120 0.000 0.772 78 S HN 0.729 nan 8.310 nan 0.000 0.531 79 A N 1.339 124.199 122.820 0.066 0.000 2.195 79 A HA 0.308 4.628 4.320 -0.000 0.000 0.210 79 A C 0.485 178.039 177.584 -0.050 0.000 1.165 79 A CA -0.164 51.887 52.037 0.022 0.000 0.806 79 A CB -0.216 18.774 19.000 -0.017 0.000 0.847 79 A HN 0.263 nan 8.150 nan 0.000 0.482 80 K N -1.305 119.076 120.400 -0.032 0.000 3.619 80 K HA -0.199 4.121 4.320 -0.000 0.000 0.275 80 K C 0.833 177.418 176.600 -0.025 0.000 0.993 80 K CA 0.936 57.209 56.287 -0.023 0.000 0.787 80 K CB -2.622 29.872 32.500 -0.010 0.000 1.431 80 K HN 1.667 nan 8.250 nan 0.000 0.451 81 G N -0.937 107.847 108.800 -0.027 0.000 2.179 81 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.260 81 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.260 81 G C 0.181 175.071 174.900 -0.016 0.000 0.977 81 G CA 0.376 45.468 45.100 -0.015 0.000 0.641 81 G HN 0.338 nan 8.290 nan 0.000 0.533 82 L N 1.135 122.333 121.223 -0.043 0.000 2.350 82 L HA 0.419 4.759 4.340 -0.000 0.000 0.275 82 L C 0.052 176.913 176.870 -0.016 0.000 1.099 82 L CA -1.036 53.780 54.840 -0.041 0.000 0.808 82 L CB 0.662 42.635 42.059 -0.143 0.000 1.149 82 L HN -0.026 nan 8.230 nan 0.000 0.442 83 D N 1.843 122.281 120.400 0.064 0.000 2.425 83 D HA 0.210 4.850 4.640 -0.000 0.000 0.247 83 D C -0.547 175.873 176.300 0.200 0.000 1.147 83 D CA 0.182 54.261 54.000 0.131 0.000 0.879 83 D CB 1.681 42.567 40.800 0.144 0.000 1.179 83 D HN 0.022 nan 8.370 nan 0.000 0.456 84 V N 4.603 124.562 119.914 0.075 0.000 2.409 84 V HA 0.355 4.475 4.120 -0.000 0.000 0.290 84 V C -0.009 176.084 176.094 -0.001 0.000 1.017 84 V CA -0.758 61.492 62.300 -0.083 0.000 0.841 84 V CB 0.615 32.221 31.823 -0.362 0.000 1.003 84 V HN 0.662 nan 8.190 nan 0.000 0.426 85 W N 2.251 123.354 121.300 -0.328 0.000 3.707 85 W HA 0.580 5.239 4.660 -0.000 0.000 0.644 85 W C -0.265 176.141 176.519 -0.187 0.000 2.841 85 W CA -0.553 56.425 57.345 -0.612 0.000 1.040 85 W CB -0.485 28.200 29.460 -1.292 0.000 2.755 85 W HN 0.320 nan 8.180 nan 0.000 0.544 86 D N 1.908 122.293 120.400 -0.025 0.000 2.772 86 D HA 0.187 4.827 4.640 -0.000 0.000 0.227 86 D C -0.044 176.311 176.300 0.092 0.000 1.114 86 D CA 1.138 55.247 54.000 0.182 0.000 0.832 86 D CB 0.349 41.296 40.800 0.246 0.000 1.154 86 D HN 0.444 nan 8.370 nan 0.000 0.514 87 S N 1.882 117.652 115.700 0.117 0.000 2.569 87 S HA 0.831 5.301 4.470 -0.000 0.000 0.280 87 S C -1.382 173.213 174.600 -0.008 0.000 1.111 87 S CA -1.208 56.933 58.200 -0.099 0.000 0.887 87 S CB 1.450 64.526 63.200 -0.207 0.000 1.095 87 S HN 0.565 nan 8.310 nan 0.000 0.476 88 W N 0.181 121.341 121.300 -0.232 0.000 3.256 88 W HA 0.728 5.388 4.660 -0.000 0.000 0.324 88 W C -3.409 173.039 176.519 -0.118 0.000 1.196 88 W CA -2.181 54.958 57.345 -0.343 0.000 1.206 88 W CB 0.566 29.827 29.460 -0.332 0.000 1.385 88 W HN 0.539 nan 8.180 nan 0.000 0.522 89 P HA 0.160 nan 4.420 nan 0.000 0.277 89 P C -0.652 176.801 177.300 0.254 0.000 1.240 89 P CA -0.322 62.828 63.100 0.082 0.000 0.798 89 P CB 1.612 33.353 31.700 0.069 0.000 0.979 90 L N 2.715 124.079 121.223 0.236 0.000 2.534 90 L HA 0.050 4.390 4.340 -0.000 0.000 0.271 90 L C 0.129 177.140 176.870 0.235 0.000 1.178 90 L CA 1.061 56.065 54.840 0.272 0.000 0.907 90 L CB -0.521 41.642 42.059 0.172 0.000 1.164 90 L HN 0.313 nan 8.230 nan 0.000 0.482 91 Q N 3.927 123.891 119.800 0.273 0.000 2.345 91 Q HA 0.441 4.781 4.340 -0.000 0.000 0.268 91 Q C -0.606 175.585 176.000 0.318 0.000 1.054 91 Q CA -1.086 54.882 55.803 0.275 0.000 0.835 91 Q CB 1.614 30.526 28.738 0.291 0.000 1.339 91 Q HN 0.645 nan 8.270 nan 0.000 0.447 92 N N 0.205 119.090 118.700 0.308 0.000 2.317 92 N HA 0.041 4.781 4.740 -0.000 0.000 0.245 92 N C 0.708 176.420 175.510 0.336 0.000 1.294 92 N CA 0.349 53.594 53.050 0.324 0.000 0.924 92 N CB 0.469 39.119 38.487 0.271 0.000 1.186 92 N HN 0.773 nan 8.380 nan 0.000 0.495 93 A N 0.420 123.446 122.820 0.342 0.000 1.978 93 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 93 A C 1.312 179.123 177.584 0.378 0.000 1.170 93 A CA 2.051 54.343 52.037 0.425 0.000 0.636 93 A CB -0.467 18.759 19.000 0.377 0.000 0.810 93 A HN 0.794 nan 8.150 nan 0.000 0.448 94 D N -2.760 117.819 120.400 0.299 0.000 2.340 94 D HA 0.283 4.923 4.640 -0.000 0.000 0.220 94 D C 1.184 177.649 176.300 0.274 0.000 1.039 94 D CA 1.099 55.261 54.000 0.270 0.000 0.866 94 D CB -0.355 40.557 40.800 0.185 0.000 0.913 94 D HN 0.804 nan 8.370 nan 0.000 0.523 95 G N 0.056 109.027 108.800 0.285 0.000 2.213 95 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.226 95 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.226 95 G C 0.546 175.533 174.900 0.145 0.000 0.992 95 G CA 0.262 45.521 45.100 0.265 0.000 0.632 95 G HN 0.753 nan 8.290 nan 0.000 0.511 96 T N -0.618 114.006 114.554 0.116 0.000 2.855 96 T HA 0.505 4.855 4.350 -0.000 0.000 0.314 96 T C 0.703 175.477 174.700 0.124 0.000 1.077 96 T CA 0.032 62.180 62.100 0.079 0.000 1.095 96 T CB 2.016 70.933 68.868 0.081 0.000 0.987 96 T HN 0.885 nan 8.240 nan 0.000 0.546 97 V N 2.313 122.278 119.914 0.085 0.000 2.572 97 V HA 0.466 4.585 4.120 -0.000 0.000 0.291 97 V C 1.065 177.259 176.094 0.166 0.000 1.039 97 V CA -0.482 61.871 62.300 0.088 0.000 1.055 97 V CB -0.100 31.685 31.823 -0.064 0.000 0.969 97 V HN 1.235 nan 8.190 nan 0.000 0.482 98 A N 4.636 127.576 122.820 0.200 0.000 2.322 98 A HA 0.438 4.758 4.320 -0.000 0.000 0.269 98 A C 0.318 178.019 177.584 0.195 0.000 1.094 98 A CA -0.409 51.755 52.037 0.212 0.000 0.807 98 A CB 0.224 19.327 19.000 0.172 0.000 1.047 98 A HN 0.769 nan 8.150 nan 0.000 0.487 99 N N 0.613 119.392 118.700 0.131 0.000 2.511 99 N HA 0.188 4.928 4.740 -0.000 0.000 0.249 99 N C -1.955 173.521 175.510 -0.057 0.000 0.971 99 N CA -0.181 52.905 53.050 0.060 0.000 0.938 99 N CB 0.609 39.125 38.487 0.048 0.000 1.131 99 N HN 0.555 nan 8.380 nan 0.000 0.505 100 Y N 4.738 124.917 120.300 -0.202 0.000 2.595 100 Y HA 0.205 4.755 4.550 -0.000 0.000 0.347 100 Y C 0.484 176.489 175.900 0.174 0.000 1.025 100 Y CA 0.015 58.008 58.100 -0.178 0.000 1.295 100 Y CB -0.408 37.910 38.460 -0.237 0.000 1.147 100 Y HN 0.609 nan 8.280 nan 0.000 0.515 101 H N 3.692 122.589 119.070 -0.288 0.000 2.741 101 H HA -0.221 4.335 4.556 -0.000 0.000 0.305 101 H C 1.345 176.624 175.328 -0.082 0.000 1.169 101 H CA 1.082 57.016 56.048 -0.190 0.000 1.144 101 H CB -1.228 28.352 29.762 -0.303 0.000 1.397 101 H HN 1.115 nan 8.280 nan 0.000 0.409 102 G N -1.151 107.594 108.800 -0.093 0.000 2.157 102 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.239 102 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.239 102 G C -0.345 174.283 174.900 -0.452 0.000 0.982 102 G CA 0.368 45.297 45.100 -0.286 0.000 0.650 102 G HN 0.508 nan 8.290 nan 0.000 0.527 103 Y N -0.071 120.192 120.300 -0.061 0.000 2.485 103 Y HA 0.676 5.226 4.550 -0.000 0.000 0.345 103 Y C 0.705 176.572 175.900 -0.054 0.000 0.998 103 Y CA -0.964 57.108 58.100 -0.047 0.000 1.059 103 Y CB 1.327 39.844 38.460 0.096 0.000 1.234 103 Y HN 0.253 nan 8.280 nan 0.000 0.461 104 H N 2.301 121.480 119.070 0.183 0.000 2.511 104 H HA 0.567 5.122 4.556 -0.000 0.000 0.346 104 H C -0.812 174.674 175.328 0.265 0.000 1.128 104 H CA -0.438 55.715 56.048 0.175 0.000 1.342 104 H CB 1.182 31.039 29.762 0.157 0.000 1.470 104 H HN 0.437 nan 8.280 nan 0.000 0.546 105 I N 2.837 123.598 120.570 0.319 0.000 2.465 105 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 105 I C -0.918 175.202 176.117 0.005 0.000 1.014 105 I CA -0.777 60.596 61.300 0.122 0.000 1.093 105 I CB 2.000 39.902 38.000 -0.164 0.000 1.267 105 I HN 0.257 nan 8.210 nan 0.000 0.431 106 V N 6.433 126.270 119.914 -0.127 0.000 2.531 106 V HA 0.425 4.545 4.120 -0.000 0.000 0.301 106 V C -0.615 175.159 176.094 -0.533 0.000 1.034 106 V CA -0.589 61.502 62.300 -0.349 0.000 0.865 106 V CB 1.702 33.174 31.823 -0.584 0.000 0.995 106 V HN 0.363 nan 8.190 nan 0.000 0.424 107 F N 2.988 122.577 119.950 -0.601 0.000 2.385 107 F HA 0.800 5.327 4.527 0.000 0.000 0.336 107 F C 0.594 175.748 175.800 -1.077 0.000 1.100 107 F CA -0.199 57.290 58.000 -0.851 0.000 1.116 107 F CB 1.642 39.940 39.000 -1.170 0.000 1.166 107 F HN 0.585 nan 8.300 nan 0.000 0.511 108 A N 3.222 125.753 122.820 -0.482 0.000 2.520 108 A HA 0.684 5.004 4.320 -0.000 0.000 0.298 108 A C -1.224 176.180 177.584 -0.300 0.000 1.051 108 A CA -0.823 50.979 52.037 -0.391 0.000 0.690 108 A CB 1.081 20.012 19.000 -0.114 0.000 1.281 108 A HN 0.710 nan 8.150 nan 0.000 0.402 109 L N 1.204 122.149 121.223 -0.463 0.000 2.416 109 L HA 0.546 4.885 4.340 -0.000 0.000 0.272 109 L C 0.608 176.853 176.870 -1.040 0.000 1.161 109 L CA 0.131 54.523 54.840 -0.747 0.000 0.845 109 L CB 0.942 42.258 42.059 -1.239 0.000 1.119 109 L HN 0.930 nan 8.230 nan 0.000 0.464 110 A N 2.164 124.586 122.820 -0.664 0.000 2.606 110 A HA 0.944 5.264 4.320 -0.000 0.000 0.293 110 A C -0.428 177.162 177.584 0.010 0.000 1.082 110 A CA 0.099 51.901 52.037 -0.391 0.000 0.685 110 A CB 2.067 20.810 19.000 -0.429 0.000 1.284 110 A HN 0.841 nan 8.150 nan 0.000 0.408 111 G N -0.234 108.700 108.800 0.223 0.000 2.356 111 G HA2 0.461 4.421 3.960 -0.000 0.000 0.294 111 G HA3 0.461 4.421 3.960 -0.000 0.000 0.294 111 G C -1.861 173.157 174.900 0.196 0.000 1.423 111 G CA -0.482 44.778 45.100 0.267 0.000 0.806 111 G HN 0.767 nan 8.290 nan 0.000 0.527 112 D N 0.478 120.965 120.400 0.144 0.000 2.434 112 D HA 0.209 4.849 4.640 -0.000 0.000 0.252 112 D C -0.996 175.338 176.300 0.058 0.000 1.185 112 D CA -1.308 52.744 54.000 0.085 0.000 0.886 112 D CB 1.788 42.633 40.800 0.075 0.000 1.148 112 D HN -0.052 nan 8.370 nan 0.000 0.483 113 P HA -0.137 nan 4.420 nan 0.000 0.217 113 P C 1.134 178.424 177.300 -0.016 0.000 1.148 113 P CA 0.917 64.013 63.100 -0.006 0.000 0.828 113 P CB 0.303 32.006 31.700 0.005 0.000 0.783 114 K N -1.874 118.526 120.400 0.000 0.000 2.288 114 K HA -0.003 4.317 4.320 -0.000 0.000 0.201 114 K C 1.011 177.610 176.600 -0.001 0.000 1.048 114 K CA 0.555 56.839 56.287 -0.005 0.000 0.956 114 K CB -1.012 31.491 32.500 0.004 0.000 0.746 114 K HN 0.180 nan 8.250 nan 0.000 0.461 115 N N -0.205 118.504 118.700 0.015 0.000 2.626 115 N HA 0.345 5.085 4.740 -0.000 0.000 0.249 115 N C 0.287 175.815 175.510 0.030 0.000 1.021 115 N CA 0.029 53.098 53.050 0.031 0.000 0.886 115 N CB 1.341 39.863 38.487 0.059 0.000 1.149 115 N HN 0.059 nan 8.380 nan 0.000 0.517 116 A N 2.379 125.198 122.820 -0.003 0.000 2.070 116 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 116 A C 0.934 178.546 177.584 0.046 0.000 1.159 116 A CA 1.155 53.171 52.037 -0.035 0.000 0.656 116 A CB 0.027 18.988 19.000 -0.064 0.000 0.800 116 A HN 0.603 nan 8.150 nan 0.000 0.453 117 D N -0.128 120.329 120.400 0.096 0.000 2.325 117 D HA 0.067 4.707 4.640 -0.000 0.000 0.225 117 D C -0.389 176.038 176.300 0.211 0.000 1.096 117 D CA 0.218 54.317 54.000 0.166 0.000 0.844 117 D CB 0.093 40.980 40.800 0.145 0.000 0.925 117 D HN 0.392 nan 8.370 nan 0.000 0.513 118 D N 0.708 121.233 120.400 0.208 0.000 2.456 118 D HA 0.151 4.790 4.640 -0.000 0.000 0.219 118 D C -0.915 175.595 176.300 0.349 0.000 1.126 118 D CA -0.278 53.864 54.000 0.236 0.000 0.890 118 D CB 0.306 41.216 40.800 0.183 0.000 1.025 118 D HN -0.291 nan 8.370 nan 0.000 0.511 119 T N 2.360 117.137 114.554 0.373 0.000 2.949 119 T HA 0.537 4.887 4.350 -0.000 0.000 0.300 119 T C -0.833 174.051 174.700 0.306 0.000 0.988 119 T CA -0.721 61.631 62.100 0.419 0.000 0.993 119 T CB 1.306 70.546 68.868 0.620 0.000 0.984 119 T HN 0.170 nan 8.240 nan 0.000 0.442 120 S N 2.218 118.056 115.700 0.229 0.000 2.599 120 S HA 0.650 5.120 4.470 -0.000 0.000 0.287 120 S C -0.352 174.337 174.600 0.148 0.000 1.105 120 S CA -0.921 57.386 58.200 0.179 0.000 0.899 120 S CB 1.351 64.633 63.200 0.136 0.000 1.100 120 S HN 0.616 nan 8.310 nan 0.000 0.482 121 I N 2.510 123.128 120.570 0.081 0.000 2.352 121 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 121 I C -0.985 175.093 176.117 -0.064 0.000 1.036 121 I CA -0.179 61.148 61.300 0.046 0.000 1.336 121 I CB 0.215 38.245 38.000 0.050 0.000 1.407 121 I HN 0.541 nan 8.210 nan 0.000 0.497 122 Y N 5.638 125.837 120.300 -0.167 0.000 2.496 122 Y HA 0.522 5.072 4.550 -0.000 0.000 0.331 122 Y C 0.177 175.856 175.900 -0.368 0.000 1.140 122 Y CA -0.907 57.012 58.100 -0.302 0.000 1.166 122 Y CB 1.671 39.875 38.460 -0.426 0.000 1.249 122 Y HN 0.440 nan 8.280 nan 0.000 0.479 123 M N 3.385 122.755 119.600 -0.384 0.000 2.078 123 M HA 0.448 4.928 4.480 -0.000 0.000 0.320 123 M C -1.994 174.045 176.300 -0.435 0.000 0.969 123 M CA -0.292 54.696 55.300 -0.520 0.000 0.929 123 M CB 0.403 32.662 32.600 -0.568 0.000 1.504 123 M HN 0.539 nan 8.290 nan 0.000 0.419 124 F N 4.392 124.254 119.950 -0.146 0.000 2.403 124 F HA 0.644 5.170 4.527 -0.000 0.000 0.326 124 F C -0.412 175.576 175.800 0.314 0.000 1.081 124 F CA -0.300 57.757 58.000 0.095 0.000 1.041 124 F CB 1.156 40.205 39.000 0.081 0.000 1.234 124 F HN 0.526 nan 8.300 nan 0.000 0.503 125 Y N -0.575 120.020 120.300 0.491 0.000 2.558 125 Y HA 0.583 5.133 4.550 -0.000 0.000 0.333 125 Y C -1.584 174.382 175.900 0.110 0.000 1.125 125 Y CA -1.505 56.790 58.100 0.325 0.000 1.039 125 Y CB 1.071 39.526 38.460 -0.009 0.000 1.331 125 Y HN 0.675 nan 8.280 nan 0.000 0.456 126 Q N 1.630 121.341 119.800 -0.148 0.000 2.451 126 Q HA 0.563 4.903 4.340 -0.000 0.000 0.281 126 Q C -1.550 174.440 176.000 -0.017 0.000 1.099 126 Q CA -1.379 54.193 55.803 -0.385 0.000 0.806 126 Q CB 2.915 30.984 28.738 -1.115 0.000 1.419 126 Q HN 0.693 nan 8.270 nan 0.000 0.427 127 K N 0.697 121.044 120.400 -0.088 0.000 2.382 127 K HA 0.199 4.519 4.320 -0.000 0.000 0.275 127 K C -0.586 175.825 176.600 -0.316 0.000 1.009 127 K CA -0.323 55.803 56.287 -0.268 0.000 0.970 127 K CB 0.944 33.288 32.500 -0.261 0.000 0.934 127 K HN 0.406 nan 8.250 nan 0.000 0.479 128 V N 2.859 122.529 119.914 -0.407 0.000 2.585 128 V HA 0.154 4.274 4.120 -0.000 0.000 0.296 128 V C 1.337 177.293 176.094 -0.230 0.000 1.035 128 V CA 1.573 63.609 62.300 -0.440 0.000 1.084 128 V CB 0.486 32.025 31.823 -0.473 0.000 0.953 128 V HN 1.170 nan 8.190 nan 0.000 0.483 129 G N 3.976 112.697 108.800 -0.132 0.000 2.339 129 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.209 129 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.209 129 G C 0.105 174.962 174.900 -0.072 0.000 1.015 129 G CA -0.108 44.944 45.100 -0.080 0.000 0.635 129 G HN 0.619 nan 8.290 nan 0.000 0.499 130 E N 0.802 120.932 120.200 -0.117 0.000 2.366 130 E HA 0.489 4.839 4.350 -0.000 0.000 0.266 130 E C 1.303 177.841 176.600 -0.105 0.000 1.051 130 E CA 0.552 56.875 56.400 -0.129 0.000 0.884 130 E CB 0.929 30.509 29.700 -0.200 0.000 1.006 130 E HN 0.465 nan 8.360 nan 0.000 0.417 131 T N -2.331 112.183 114.554 -0.067 0.000 3.010 131 T HA 0.038 4.387 4.350 -0.000 0.000 0.253 131 T C 0.947 175.672 174.700 0.041 0.000 0.939 131 T CA -0.362 61.740 62.100 0.002 0.000 0.910 131 T CB 0.397 69.280 68.868 0.024 0.000 1.226 131 T HN 0.242 nan 8.240 nan 0.000 0.508 132 S N 0.974 116.678 115.700 0.007 0.000 2.568 132 S HA 0.266 4.736 4.470 -0.000 0.000 0.282 132 S C 1.363 176.040 174.600 0.128 0.000 1.338 132 S CA -0.476 57.753 58.200 0.049 0.000 1.045 132 S CB 0.166 63.373 63.200 0.013 0.000 0.873 132 S HN 0.425 nan 8.310 nan 0.000 0.516 133 I N 2.857 123.547 120.570 0.201 0.000 2.335 133 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 133 I C 1.200 177.460 176.117 0.238 0.000 1.129 133 I CA 1.733 63.227 61.300 0.323 0.000 1.402 133 I CB -0.081 38.020 38.000 0.167 0.000 1.069 133 I HN 0.672 nan 8.210 nan 0.000 0.424 134 D N 0.008 120.468 120.400 0.100 0.000 2.312 134 D HA -0.117 4.523 4.640 -0.000 0.000 0.211 134 D C 2.371 178.674 176.300 0.004 0.000 0.964 134 D CA 1.299 55.326 54.000 0.045 0.000 0.877 134 D CB -0.060 40.748 40.800 0.014 0.000 0.924 134 D HN 0.511 nan 8.370 nan 0.000 0.515 135 S N -0.603 115.063 115.700 -0.056 0.000 2.453 135 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 135 S C 0.675 175.111 174.600 -0.273 0.000 1.005 135 S CA -0.136 57.944 58.200 -0.201 0.000 0.949 135 S CB -0.618 62.391 63.200 -0.319 0.000 0.774 135 S HN 0.200 nan 8.310 nan 0.000 0.510 136 W N 3.554 124.841 121.300 -0.021 0.000 2.585 136 W HA 0.415 5.075 4.660 -0.000 0.000 0.337 136 W C 0.544 177.026 176.519 -0.062 0.000 1.226 136 W CA -0.891 56.447 57.345 -0.013 0.000 1.463 136 W CB 0.256 29.763 29.460 0.079 0.000 1.458 136 W HN 0.051 nan 8.180 nan 0.000 0.458 137 K N 2.325 122.654 120.400 -0.119 0.000 2.107 137 K HA 0.157 4.477 4.320 -0.000 0.000 0.251 137 K C 0.071 176.594 176.600 -0.129 0.000 1.012 137 K CA -0.778 55.336 56.287 -0.288 0.000 0.920 137 K CB 0.550 32.573 32.500 -0.796 0.000 1.033 137 K HN 0.154 nan 8.250 nan 0.000 0.478 138 N N 0.579 119.233 118.700 -0.077 0.000 2.479 138 N HA 0.219 4.959 4.740 -0.000 0.000 0.261 138 N C -0.602 174.871 175.510 -0.063 0.000 0.979 138 N CA -0.329 52.613 53.050 -0.180 0.000 0.930 138 N CB 1.586 39.978 38.487 -0.159 0.000 1.172 138 N HN 0.621 nan 8.380 nan 0.000 0.499 139 A N 2.212 125.010 122.820 -0.037 0.000 2.238 139 A HA 0.477 4.797 4.320 -0.000 0.000 0.208 139 A C 1.127 178.618 177.584 -0.154 0.000 1.177 139 A CA 0.630 52.644 52.037 -0.039 0.000 0.804 139 A CB -0.998 17.928 19.000 -0.122 0.000 0.823 139 A HN 1.043 nan 8.150 nan 0.000 0.482 140 G N -0.631 108.065 108.800 -0.173 0.000 2.725 140 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 140 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 140 G C -0.258 174.341 174.900 -0.502 0.000 1.357 140 G CA -0.390 44.585 45.100 -0.210 0.000 0.866 140 G HN 0.630 nan 8.290 nan 0.000 0.548 141 R N -0.764 119.284 120.500 -0.752 0.000 2.679 141 R HA 0.288 4.628 4.340 -0.000 0.000 0.268 141 R C 1.732 177.745 176.300 -0.479 0.000 1.044 141 R CA 0.147 55.773 56.100 -0.789 0.000 1.105 141 R CB 0.680 30.613 30.300 -0.612 0.000 0.989 141 R HN 0.399 nan 8.270 nan 0.000 0.447 142 V N 2.967 122.596 119.914 -0.475 0.000 2.358 142 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 142 V C 0.525 176.190 176.094 -0.715 0.000 1.047 142 V CA 1.548 63.482 62.300 -0.610 0.000 1.035 142 V CB -0.262 31.081 31.823 -0.799 0.000 0.658 142 V HN 0.436 nan 8.190 nan 0.000 0.452 143 F N -0.185 119.599 119.950 -0.277 0.000 2.480 143 F HA 0.524 5.051 4.527 0.000 0.000 0.329 143 F C 0.420 176.129 175.800 -0.152 0.000 1.091 143 F CA -1.243 56.622 58.000 -0.226 0.000 0.972 143 F CB 1.029 39.895 39.000 -0.223 0.000 1.150 143 F HN -0.185 nan 8.300 nan 0.000 0.467 144 K N 1.347 121.811 120.400 0.106 0.000 2.126 144 K HA 0.123 4.443 4.320 -0.000 0.000 0.257 144 K C 0.258 176.938 176.600 0.133 0.000 1.007 144 K CA -0.544 55.792 56.287 0.082 0.000 0.928 144 K CB 0.681 33.221 32.500 0.068 0.000 1.013 144 K HN 0.495 nan 8.250 nan 0.000 0.473 145 D N 0.475 120.946 120.400 0.118 0.000 2.182 145 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 145 D C 1.759 178.208 176.300 0.250 0.000 0.986 145 D CA 1.592 55.686 54.000 0.156 0.000 0.847 145 D CB -0.137 40.757 40.800 0.156 0.000 0.942 145 D HN 0.567 nan 8.370 nan 0.000 0.467 146 S N 0.139 115.984 115.700 0.241 0.000 2.453 146 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 146 S C 1.430 176.211 174.600 0.301 0.000 1.005 146 S CA 0.566 58.961 58.200 0.324 0.000 0.949 146 S CB 0.030 63.337 63.200 0.179 0.000 0.774 146 S HN 0.003 nan 8.310 nan 0.000 0.510 147 D N 3.034 123.575 120.400 0.235 0.000 2.149 147 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 147 D C 2.041 178.486 176.300 0.240 0.000 0.990 147 D CA 1.690 55.860 54.000 0.284 0.000 0.839 147 D CB -0.281 40.745 40.800 0.376 0.000 0.948 147 D HN 0.828 nan 8.370 nan 0.000 0.460 148 K N -0.063 120.352 120.400 0.025 0.000 2.211 148 K HA -0.093 4.226 4.320 -0.000 0.000 0.203 148 K C 1.833 178.185 176.600 -0.413 0.000 1.050 148 K CA 0.877 56.958 56.287 -0.343 0.000 0.945 148 K CB -0.393 31.794 32.500 -0.521 0.000 0.732 148 K HN 0.092 nan 8.250 nan 0.000 0.451 149 F N 2.449 122.386 119.950 -0.023 0.000 2.219 149 F HA 0.009 4.536 4.527 -0.001 0.000 0.294 149 F C 1.771 177.563 175.800 -0.013 0.000 1.086 149 F CA 0.821 58.807 58.000 -0.024 0.000 1.330 149 F CB -0.358 38.639 39.000 -0.006 0.000 1.047 149 F HN -0.034 nan 8.300 nan 0.000 0.495 150 D N 0.382 120.902 120.400 0.201 0.000 2.263 150 D HA -0.089 4.551 4.640 -0.000 0.000 0.208 150 D C 2.179 178.529 176.300 0.083 0.000 0.971 150 D CA 1.057 55.137 54.000 0.134 0.000 0.867 150 D CB -0.427 40.458 40.800 0.142 0.000 0.929 150 D HN 0.234 nan 8.370 nan 0.000 0.492 151 A N 0.745 123.583 122.820 0.030 0.000 2.172 151 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 151 A C 0.532 178.089 177.584 -0.046 0.000 1.154 151 A CA 0.256 52.272 52.037 -0.035 0.000 0.701 151 A CB -0.278 18.554 19.000 -0.281 0.000 0.789 151 A HN 0.128 nan 8.150 nan 0.000 0.465 152 N N 0.637 119.323 118.700 -0.024 0.000 2.714 152 N HA -0.138 4.602 4.740 -0.000 0.000 0.253 152 N C -0.866 174.613 175.510 -0.052 0.000 1.024 152 N CA 1.421 54.462 53.050 -0.016 0.000 0.726 152 N CB -1.037 37.453 38.487 0.005 0.000 0.908 152 N HN 0.736 nan 8.380 nan 0.000 0.542 153 D N -0.859 119.482 120.400 -0.098 0.000 2.686 153 D HA 0.312 4.952 4.640 -0.000 0.000 0.249 153 D C 0.517 176.738 176.300 -0.133 0.000 1.260 153 D CA -0.393 53.528 54.000 -0.131 0.000 0.910 153 D CB 1.012 41.681 40.800 -0.218 0.000 1.323 153 D HN -0.032 nan 8.370 nan 0.000 0.561 154 S N 2.926 118.570 115.700 -0.093 0.000 2.368 154 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 154 S C 2.062 176.597 174.600 -0.108 0.000 1.030 154 S CA 0.687 58.840 58.200 -0.079 0.000 0.999 154 S CB 0.096 63.264 63.200 -0.054 0.000 0.844 154 S HN 0.611 nan 8.310 nan 0.000 0.459 155 I N 1.212 121.705 120.570 -0.128 0.000 2.202 155 I HA -0.159 4.011 4.170 -0.000 0.000 0.242 155 I C 2.127 178.124 176.117 -0.201 0.000 1.091 155 I CA 1.076 62.285 61.300 -0.150 0.000 1.368 155 I CB -0.317 37.593 38.000 -0.150 0.000 1.058 155 I HN 0.218 nan 8.210 nan 0.000 0.410 156 L N 1.098 122.169 121.223 -0.254 0.000 2.187 156 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 156 L C 2.556 179.197 176.870 -0.382 0.000 1.100 156 L CA 1.391 56.023 54.840 -0.345 0.000 0.765 156 L CB -0.449 41.313 42.059 -0.495 0.000 0.904 156 L HN 0.354 nan 8.230 nan 0.000 0.437 157 K N -1.411 118.788 120.400 -0.335 0.000 2.439 157 K HA -0.110 4.210 4.320 -0.000 0.000 0.197 157 K C 0.603 177.036 176.600 -0.277 0.000 1.041 157 K CA 1.146 57.181 56.287 -0.421 0.000 0.970 157 K CB 0.019 32.422 32.500 -0.163 0.000 0.773 157 K HN 0.199 nan 8.250 nan 0.000 0.479 158 D N 1.342 121.625 120.400 -0.195 0.000 2.363 158 D HA -0.038 4.602 4.640 -0.000 0.000 0.214 158 D C -0.132 176.077 176.300 -0.152 0.000 1.093 158 D CA 0.154 54.075 54.000 -0.131 0.000 0.837 158 D CB 0.295 41.030 40.800 -0.107 0.000 0.948 158 D HN 0.376 nan 8.370 nan 0.000 0.507 159 Q N 1.011 120.696 119.800 -0.192 0.000 2.330 159 Q HA 0.051 4.391 4.340 -0.000 0.000 0.279 159 Q C 0.961 176.914 176.000 -0.078 0.000 1.024 159 Q CA 0.590 56.303 55.803 -0.150 0.000 0.900 159 Q CB 0.794 29.441 28.738 -0.152 0.000 1.221 159 Q HN 0.131 nan 8.270 nan 0.000 0.396 160 T N -0.090 114.453 114.554 -0.019 0.000 2.954 160 T HA 0.232 4.582 4.350 -0.000 0.000 0.252 160 T C 0.203 174.985 174.700 0.138 0.000 0.983 160 T CA -0.146 61.993 62.100 0.066 0.000 0.941 160 T CB 0.537 69.459 68.868 0.090 0.000 1.141 160 T HN 0.610 nan 8.240 nan 0.000 0.500 161 Q N 0.223 120.112 119.800 0.148 0.000 2.416 161 Q HA 0.516 4.856 4.340 -0.000 0.000 0.281 161 Q C -1.762 174.319 176.000 0.134 0.000 1.067 161 Q CA -0.711 55.188 55.803 0.160 0.000 0.809 161 Q CB 2.726 31.552 28.738 0.146 0.000 1.418 161 Q HN 0.334 nan 8.270 nan 0.000 0.411 162 E N 1.163 121.531 120.200 0.281 0.000 2.114 162 E HA 0.285 4.634 4.350 -0.000 0.000 0.266 162 E C -1.129 175.853 176.600 0.636 0.000 0.896 162 E CA -0.384 56.263 56.400 0.411 0.000 0.750 162 E CB 1.137 30.963 29.700 0.209 0.000 1.121 162 E HN 0.272 nan 8.360 nan 0.000 0.413 163 W N 0.798 122.325 121.300 0.379 0.000 2.767 163 W HA 0.386 5.046 4.660 0.000 0.000 0.375 163 W C 0.570 177.268 176.519 0.299 0.000 1.461 163 W CA -1.275 56.242 57.345 0.286 0.000 1.415 163 W CB 0.158 29.746 29.460 0.213 0.000 1.581 163 W HN 0.249 nan 8.180 nan 0.000 0.672 164 S N -0.121 115.819 115.700 0.400 0.000 2.608 164 S HA 0.702 5.172 4.470 -0.000 0.000 0.261 164 S C 0.351 174.785 174.600 -0.276 0.000 1.314 164 S CA 0.371 58.593 58.200 0.037 0.000 0.992 164 S CB 1.027 64.254 63.200 0.047 0.000 0.935 164 S HN 0.665 nan 8.310 nan 0.000 0.564 165 G N 0.129 108.256 108.800 -1.122 0.000 2.696 165 G HA2 0.583 4.542 3.960 -0.000 0.000 0.151 165 G HA3 0.583 4.542 3.960 -0.000 0.000 0.151 165 G C -1.068 173.063 174.900 -1.281 0.000 1.197 165 G CA 0.069 44.707 45.100 -0.770 0.000 1.053 165 G HN 1.098 nan 8.290 nan 0.000 0.546 166 S N -1.533 113.726 115.700 -0.735 0.000 2.671 166 S HA 0.908 5.378 4.470 -0.000 0.000 0.277 166 S C -0.839 173.789 174.600 0.048 0.000 1.165 166 S CA 0.049 57.980 58.200 -0.448 0.000 0.822 166 S CB 1.705 64.811 63.200 -0.157 0.000 1.150 166 S HN 2.359 nan 8.310 nan 0.000 0.479 167 A N 0.441 123.408 122.820 0.246 0.000 2.488 167 A HA 0.792 5.112 4.320 -0.000 0.000 0.295 167 A C -0.552 177.147 177.584 0.193 0.000 1.045 167 A CA -0.499 51.635 52.037 0.163 0.000 0.703 167 A CB 1.585 20.655 19.000 0.116 0.000 1.271 167 A HN 0.974 nan 8.150 nan 0.000 0.400 168 T N 1.067 115.671 114.554 0.083 0.000 2.912 168 T HA 0.643 4.993 4.350 -0.000 0.000 0.288 168 T C -1.534 173.272 174.700 0.176 0.000 1.030 168 T CA -0.306 61.859 62.100 0.109 0.000 1.020 168 T CB 0.646 69.421 68.868 -0.155 0.000 1.056 168 T HN 0.756 nan 8.240 nan 0.000 0.480 169 F N 4.728 124.729 119.950 0.085 0.000 2.332 169 F HA 0.432 4.959 4.527 -0.000 0.000 0.368 169 F C 0.863 176.735 175.800 0.120 0.000 1.110 169 F CA -1.157 56.914 58.000 0.119 0.000 1.087 169 F CB 0.331 39.441 39.000 0.183 0.000 1.235 169 F HN 0.662 nan 8.300 nan 0.000 0.470 170 T N 0.989 115.508 114.554 -0.059 0.000 2.748 170 T HA 0.140 4.490 4.350 -0.000 0.000 0.304 170 T C 1.378 175.937 174.700 -0.236 0.000 1.041 170 T CA 0.046 62.106 62.100 -0.066 0.000 1.033 170 T CB 0.878 69.765 68.868 0.030 0.000 0.995 170 T HN 0.629 nan 8.240 nan 0.000 0.536 171 S N -0.141 115.506 115.700 -0.088 0.000 2.481 171 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 171 S C 1.241 175.770 174.600 -0.119 0.000 0.996 171 S CA 0.681 58.820 58.200 -0.102 0.000 0.942 171 S CB -0.501 62.691 63.200 -0.014 0.000 0.768 171 S HN 0.909 nan 8.310 nan 0.000 0.520 172 D N 0.616 120.963 120.400 -0.087 0.000 2.336 172 D HA 0.219 4.859 4.640 -0.000 0.000 0.228 172 D C 1.177 177.434 176.300 -0.070 0.000 1.120 172 D CA 0.414 54.380 54.000 -0.056 0.000 0.839 172 D CB -0.546 40.253 40.800 -0.001 0.000 0.932 172 D HN 0.571 nan 8.370 nan 0.000 0.509 173 G N 0.717 109.379 108.800 -0.229 0.000 2.149 173 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.235 173 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.235 173 G C -0.106 174.920 174.900 0.211 0.000 1.018 173 G CA -0.180 44.798 45.100 -0.203 0.000 0.728 173 G HN 0.305 nan 8.290 nan 0.000 0.508 174 K N -0.068 120.408 120.400 0.127 0.000 2.123 174 K HA 0.629 4.949 4.320 -0.000 0.000 0.259 174 K C 0.510 177.287 176.600 0.295 0.000 0.960 174 K CA -1.123 55.301 56.287 0.228 0.000 0.872 174 K CB 1.653 34.208 32.500 0.093 0.000 1.079 174 K HN 0.227 nan 8.250 nan 0.000 0.440 175 I N 2.633 123.313 120.570 0.184 0.000 2.322 175 I HA 0.129 4.299 4.170 -0.000 0.000 0.292 175 I C 0.404 176.460 176.117 -0.101 0.000 1.060 175 I CA -0.528 60.814 61.300 0.070 0.000 1.309 175 I CB 0.398 38.352 38.000 -0.077 0.000 1.415 175 I HN 0.211 nan 8.210 nan 0.000 0.492 176 R N 6.925 127.315 120.500 -0.184 0.000 2.275 176 R HA 0.447 4.787 4.340 -0.000 0.000 0.326 176 R C -1.505 174.429 176.300 -0.611 0.000 0.973 176 R CA -0.646 55.166 56.100 -0.479 0.000 0.854 176 R CB 0.642 30.549 30.300 -0.655 0.000 1.156 176 R HN 0.503 nan 8.270 nan 0.000 0.487 177 L N 5.187 126.030 121.223 -0.633 0.000 2.334 177 L HA 0.595 4.935 4.340 -0.000 0.000 0.277 177 L C -1.403 175.043 176.870 -0.706 0.000 1.075 177 L CA 0.031 54.539 54.840 -0.553 0.000 0.804 177 L CB 0.521 42.299 42.059 -0.469 0.000 1.174 177 L HN 0.579 nan 8.230 nan 0.000 0.438 178 F N 5.493 125.427 119.950 -0.028 0.000 2.520 178 F HA 0.634 5.161 4.527 -0.001 0.000 0.322 178 F C -0.377 175.488 175.800 0.108 0.000 1.103 178 F CA -0.440 57.587 58.000 0.044 0.000 0.926 178 F CB 1.401 40.406 39.000 0.008 0.000 1.154 178 F HN 0.562 nan 8.300 nan 0.000 0.453 179 Y N -1.579 118.805 120.300 0.139 0.000 2.764 179 Y HA 0.715 5.265 4.550 -0.000 0.000 0.331 179 Y C -1.478 174.489 175.900 0.111 0.000 1.280 179 Y CA -1.357 56.798 58.100 0.092 0.000 1.065 179 Y CB 1.096 39.665 38.460 0.182 0.000 1.319 179 Y HN 0.355 nan 8.280 nan 0.000 0.453 180 T N 2.453 117.033 114.554 0.043 0.000 2.743 180 T HA 0.186 4.536 4.350 -0.000 0.000 0.292 180 T C -1.215 173.422 174.700 -0.104 0.000 0.972 180 T CA -0.389 61.687 62.100 -0.040 0.000 0.967 180 T CB 0.463 69.470 68.868 0.233 0.000 0.926 180 T HN 0.602 nan 8.240 nan 0.000 0.459 181 D N 3.140 123.344 120.400 -0.327 0.000 2.352 181 D HA 0.100 4.740 4.640 -0.000 0.000 0.245 181 D C -0.777 175.435 176.300 -0.146 0.000 1.224 181 D CA -0.646 53.235 54.000 -0.199 0.000 0.879 181 D CB -0.016 40.610 40.800 -0.290 0.000 1.057 181 D HN 0.325 nan 8.370 nan 0.000 0.491 182 F N 3.205 122.945 119.950 -0.350 0.000 2.408 182 F HA 0.353 4.880 4.527 0.000 0.000 0.344 182 F C -0.151 175.459 175.800 -0.316 0.000 1.112 182 F CA -0.604 57.087 58.000 -0.514 0.000 1.096 182 F CB 1.427 39.707 39.000 -1.200 0.000 1.129 182 F HN 0.178 nan 8.300 nan 0.000 0.486 183 S N 4.264 119.453 115.700 -0.851 0.000 2.594 183 S HA 0.407 4.877 4.470 -0.000 0.000 0.322 183 S C 0.914 175.044 174.600 -0.783 0.000 1.085 183 S CA -0.106 57.738 58.200 -0.593 0.000 1.116 183 S CB 0.713 63.703 63.200 -0.349 0.000 0.979 183 S HN 1.003 nan 8.310 nan 0.000 0.465 184 G N 3.359 111.887 108.800 -0.453 0.000 2.484 184 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.218 184 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.218 184 G C 1.452 176.258 174.900 -0.155 0.000 1.130 184 G CA 0.860 45.859 45.100 -0.167 0.000 0.784 184 G HN 0.807 nan 8.290 nan 0.000 0.543 185 K N -0.362 119.941 120.400 -0.162 0.000 2.288 185 K HA 0.123 4.443 4.320 -0.000 0.000 0.201 185 K C 1.495 177.976 176.600 -0.199 0.000 1.048 185 K CA 1.531 57.726 56.287 -0.154 0.000 0.956 185 K CB -1.024 31.419 32.500 -0.096 0.000 0.746 185 K HN 0.851 nan 8.250 nan 0.000 0.461 186 H N -1.921 117.041 119.070 -0.180 0.000 2.500 186 H HA 0.530 5.086 4.556 -0.000 0.000 0.243 186 H C -0.063 175.312 175.328 0.079 0.000 1.318 186 H CA -0.461 55.558 56.048 -0.048 0.000 1.077 186 H CB -1.020 28.721 29.762 -0.035 0.000 1.748 186 H HN 0.473 nan 8.280 nan 0.000 0.556 187 Y N -0.683 119.642 120.300 0.042 0.000 3.589 187 Y HA -0.213 4.337 4.550 -0.000 0.000 0.218 187 Y C 1.775 177.789 175.900 0.190 0.000 1.234 187 Y CA 1.329 59.544 58.100 0.192 0.000 1.576 187 Y CB -1.789 36.740 38.460 0.115 0.000 1.487 187 Y HN 1.352 nan 8.280 nan 0.000 0.616 188 G N 0.240 109.060 108.800 0.033 0.000 2.246 188 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.273 188 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.273 188 G C 0.248 174.993 174.900 -0.258 0.000 1.055 188 G CA 0.239 45.172 45.100 -0.278 0.000 0.851 188 G HN 0.642 nan 8.290 nan 0.000 0.500 189 K N -0.128 120.112 120.400 -0.267 0.000 2.489 189 K HA 0.279 4.598 4.320 -0.000 0.000 0.278 189 K C 0.419 176.898 176.600 -0.202 0.000 1.000 189 K CA 0.522 56.723 56.287 -0.143 0.000 1.012 189 K CB 0.157 32.569 32.500 -0.148 0.000 0.903 189 K HN 0.479 nan 8.250 nan 0.000 0.485 190 Q N 1.908 121.679 119.800 -0.047 0.000 2.321 190 Q HA 0.304 4.644 4.340 -0.000 0.000 0.270 190 Q C -1.468 174.467 176.000 -0.110 0.000 1.032 190 Q CA -0.648 55.115 55.803 -0.067 0.000 0.784 190 Q CB 2.603 31.349 28.738 0.015 0.000 1.264 190 Q HN 0.482 nan 8.270 nan 0.000 0.448 191 T N 2.519 116.978 114.554 -0.157 0.000 2.840 191 T HA 0.404 4.754 4.350 -0.000 0.000 0.287 191 T C -0.314 174.260 174.700 -0.209 0.000 0.991 191 T CA -0.721 61.264 62.100 -0.191 0.000 0.964 191 T CB 0.582 69.335 68.868 -0.192 0.000 0.954 191 T HN 0.379 nan 8.240 nan 0.000 0.438 192 L N 3.589 124.700 121.223 -0.186 0.000 2.513 192 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 192 L C 0.509 177.308 176.870 -0.117 0.000 1.187 192 L CA 0.238 54.986 54.840 -0.153 0.000 0.895 192 L CB -0.187 41.779 42.059 -0.155 0.000 1.147 192 L HN 0.632 nan 8.230 nan 0.000 0.483 193 T N 1.244 115.700 114.554 -0.163 0.000 2.900 193 T HA 0.469 4.819 4.350 -0.000 0.000 0.295 193 T C -0.299 174.436 174.700 0.057 0.000 1.044 193 T CA -0.488 61.519 62.100 -0.156 0.000 0.995 193 T CB 2.428 70.976 68.868 -0.533 0.000 1.072 193 T HN 0.602 nan 8.240 nan 0.000 0.473 194 T N 0.612 115.251 114.554 0.142 0.000 2.906 194 T HA 0.826 5.176 4.350 -0.000 0.000 0.295 194 T C -1.744 173.046 174.700 0.151 0.000 1.075 194 T CA -0.400 61.723 62.100 0.039 0.000 1.005 194 T CB 1.261 70.093 68.868 -0.060 0.000 1.136 194 T HN 0.985 nan 8.240 nan 0.000 0.498 195 A N 2.531 125.324 122.820 -0.045 0.000 2.589 195 A HA 0.654 4.973 4.320 -0.000 0.000 0.296 195 A C -1.086 176.366 177.584 -0.219 0.000 1.062 195 A CA -0.700 51.323 52.037 -0.024 0.000 0.686 195 A CB 1.682 20.685 19.000 0.005 0.000 1.282 195 A HN 0.793 nan 8.150 nan 0.000 0.404 196 Q N 1.160 120.864 119.800 -0.161 0.000 2.267 196 Q HA 0.569 4.908 4.340 -0.000 0.000 0.255 196 Q C -1.274 174.615 176.000 -0.185 0.000 0.923 196 Q CA -0.384 55.314 55.803 -0.175 0.000 0.925 196 Q CB 1.073 29.757 28.738 -0.090 0.000 1.195 196 Q HN 0.591 nan 8.270 nan 0.000 0.417 197 V N 4.959 124.749 119.914 -0.206 0.000 2.333 197 V HA 0.241 4.361 4.120 -0.000 0.000 0.274 197 V C -0.385 175.613 176.094 -0.159 0.000 1.028 197 V CA -1.004 61.159 62.300 -0.228 0.000 0.851 197 V CB 1.136 32.812 31.823 -0.244 0.000 1.000 197 V HN 0.756 nan 8.190 nan 0.000 0.456 198 N N 4.002 122.618 118.700 -0.139 0.000 2.430 198 N HA 0.429 5.169 4.740 -0.000 0.000 0.265 198 N C -0.692 174.745 175.510 -0.122 0.000 1.100 198 N CA -0.034 52.961 53.050 -0.091 0.000 0.961 198 N CB 1.896 40.344 38.487 -0.065 0.000 1.075 198 N HN 0.431 nan 8.380 nan 0.000 0.478 199 V N 1.444 121.300 119.914 -0.098 0.000 2.569 199 V HA 0.242 4.362 4.120 -0.000 0.000 0.301 199 V C -0.066 175.990 176.094 -0.063 0.000 1.044 199 V CA -0.763 61.450 62.300 -0.146 0.000 0.874 199 V CB 1.859 33.500 31.823 -0.303 0.000 1.002 199 V HN 0.525 nan 8.190 nan 0.000 0.424 200 S N 3.352 118.984 115.700 -0.114 0.000 2.537 200 S HA 0.779 5.249 4.470 -0.000 0.000 0.275 200 S C 0.181 174.688 174.600 -0.155 0.000 1.272 200 S CA -0.260 57.869 58.200 -0.118 0.000 1.050 200 S CB 1.469 64.608 63.200 -0.102 0.000 0.961 200 S HN 1.058 nan 8.310 nan 0.000 0.496 201 A N 2.622 125.339 122.820 -0.172 0.000 2.331 201 A HA 0.782 5.102 4.320 -0.000 0.000 0.320 201 A C 0.032 177.587 177.584 -0.048 0.000 1.138 201 A CA -0.685 51.267 52.037 -0.140 0.000 0.790 201 A CB 1.008 19.875 19.000 -0.222 0.000 1.206 201 A HN 0.833 nan 8.150 nan 0.000 0.470 202 S N 0.786 116.499 115.700 0.021 0.000 2.740 202 S HA 0.525 4.994 4.470 -0.000 0.000 0.300 202 S C -0.146 174.546 174.600 0.154 0.000 1.147 202 S CA -0.472 57.764 58.200 0.061 0.000 0.871 202 S CB 1.032 64.246 63.200 0.023 0.000 1.173 202 S HN 0.426 nan 8.310 nan 0.000 0.510 203 D N 1.196 121.655 120.400 0.098 0.000 2.221 203 D HA -0.034 4.605 4.640 -0.000 0.000 0.204 203 D C 1.881 178.263 176.300 0.137 0.000 0.982 203 D CA 1.938 55.989 54.000 0.086 0.000 0.857 203 D CB -0.215 40.606 40.800 0.036 0.000 0.934 203 D HN 0.604 nan 8.370 nan 0.000 0.475 204 S N -1.499 114.292 115.700 0.151 0.000 2.545 204 S HA 0.144 4.614 4.470 -0.000 0.000 0.232 204 S C 0.955 175.690 174.600 0.225 0.000 1.070 204 S CA -0.107 58.187 58.200 0.157 0.000 0.923 204 S CB 0.486 63.736 63.200 0.084 0.000 0.806 204 S HN 0.175 nan 8.310 nan 0.000 0.506 205 S N 0.372 116.161 115.700 0.149 0.000 2.651 205 S HA 0.779 5.248 4.470 -0.000 0.000 0.279 205 S C -1.190 173.214 174.600 -0.328 0.000 1.148 205 S CA -1.010 57.217 58.200 0.045 0.000 0.837 205 S CB 1.204 64.431 63.200 0.045 0.000 1.138 205 S HN 0.294 nan 8.310 nan 0.000 0.478 206 L N 1.427 122.186 121.223 -0.773 0.000 2.334 206 L HA 0.613 4.952 4.340 -0.000 0.000 0.273 206 L C -0.506 176.043 176.870 -0.534 0.000 1.013 206 L CA -0.787 53.536 54.840 -0.862 0.000 0.816 206 L CB 1.641 42.839 42.059 -1.434 0.000 1.278 206 L HN 0.710 nan 8.230 nan 0.000 0.431 207 N N 3.333 121.819 118.700 -0.357 0.000 2.410 207 N HA 0.427 5.166 4.740 -0.000 0.000 0.287 207 N C -0.930 174.443 175.510 -0.228 0.000 1.044 207 N CA -0.478 52.428 53.050 -0.238 0.000 0.881 207 N CB 2.720 41.113 38.487 -0.156 0.000 1.405 207 N HN 0.434 nan 8.380 nan 0.000 0.490 208 I N 2.328 122.760 120.570 -0.229 0.000 2.505 208 I HA -0.003 4.167 4.170 -0.000 0.000 0.287 208 I C 1.226 177.247 176.117 -0.161 0.000 1.104 208 I CA 0.147 61.319 61.300 -0.214 0.000 1.387 208 I CB 0.187 38.040 38.000 -0.245 0.000 1.404 208 I HN 0.458 nan 8.210 nan 0.000 0.528 209 N N 3.706 122.324 118.700 -0.137 0.000 2.395 209 N HA 0.232 4.972 4.740 -0.000 0.000 0.175 209 N C 0.638 176.093 175.510 -0.091 0.000 1.029 209 N CA 0.306 53.297 53.050 -0.099 0.000 0.897 209 N CB 0.355 38.796 38.487 -0.077 0.000 0.991 209 N HN 0.810 nan 8.380 nan 0.000 0.441 210 G N -0.494 108.236 108.800 -0.116 0.000 2.343 210 G HA2 0.318 4.278 3.960 -0.000 0.000 0.289 210 G HA3 0.318 4.278 3.960 -0.000 0.000 0.289 210 G C -1.855 172.962 174.900 -0.138 0.000 1.295 210 G CA -0.389 44.648 45.100 -0.106 0.000 0.869 210 G HN 0.217 nan 8.290 nan 0.000 0.522 211 V N -2.355 117.495 119.914 -0.106 0.000 3.102 211 V HA 1.033 5.153 4.120 -0.000 0.000 0.312 211 V C -0.471 175.616 176.094 -0.012 0.000 1.135 211 V CA -0.005 62.225 62.300 -0.117 0.000 1.022 211 V CB 1.631 33.328 31.823 -0.210 0.000 1.056 211 V HN 1.555 nan 8.190 nan 0.000 0.436 212 E N -0.136 120.067 120.200 0.006 0.000 2.454 212 E HA 0.446 4.795 4.350 -0.000 0.000 0.279 212 E C -0.937 175.718 176.600 0.092 0.000 1.029 212 E CA -0.493 55.947 56.400 0.067 0.000 0.831 212 E CB 1.460 31.186 29.700 0.042 0.000 1.405 212 E HN 0.787 nan 8.360 nan 0.000 0.463 213 D N -0.474 119.994 120.400 0.115 0.000 2.689 213 D HA -0.234 4.406 4.640 -0.000 0.000 0.237 213 D C -1.544 174.868 176.300 0.188 0.000 1.148 213 D CA 0.738 54.812 54.000 0.124 0.000 0.656 213 D CB -1.089 39.768 40.800 0.096 0.000 1.050 213 D HN 0.433 nan 8.370 nan 0.000 0.426 214 Y N 1.633 121.966 120.300 0.055 0.000 2.454 214 Y HA 0.433 4.983 4.550 0.000 0.000 0.345 214 Y C 0.011 175.933 175.900 0.037 0.000 0.970 214 Y CA -0.843 57.302 58.100 0.075 0.000 1.204 214 Y CB 0.081 38.607 38.460 0.110 0.000 1.122 214 Y HN 0.165 nan 8.280 nan 0.000 0.514 215 K N 2.690 123.174 120.400 0.139 0.000 2.562 215 K HA 0.531 4.850 4.320 -0.000 0.000 0.267 215 K C -1.141 175.446 176.600 -0.022 0.000 0.938 215 K CA -0.869 55.407 56.287 -0.017 0.000 0.840 215 K CB 1.078 33.603 32.500 0.041 0.000 1.390 215 K HN 0.336 nan 8.250 nan 0.000 0.428 216 S N 1.765 117.413 115.700 -0.087 0.000 2.562 216 S HA 0.184 4.653 4.470 -0.000 0.000 0.281 216 S C 0.913 175.517 174.600 0.008 0.000 1.333 216 S CA -0.366 57.790 58.200 -0.073 0.000 1.052 216 S CB 0.182 63.320 63.200 -0.104 0.000 0.884 216 S HN 0.570 nan 8.310 nan 0.000 0.506 217 I N 0.461 121.054 120.570 0.039 0.000 3.718 217 I HA 0.362 4.532 4.170 -0.000 0.000 0.297 217 I C -0.388 175.835 176.117 0.176 0.000 1.220 217 I CA 0.450 61.814 61.300 0.106 0.000 1.381 217 I CB 0.466 38.551 38.000 0.141 0.000 1.238 217 I HN 0.483 nan 8.210 nan 0.000 0.448 218 F N 2.258 122.149 119.950 -0.100 0.000 2.639 218 F HA 0.231 4.758 4.527 -0.001 0.000 0.326 218 F C -1.337 174.378 175.800 -0.141 0.000 1.150 218 F CA -1.422 56.505 58.000 -0.121 0.000 1.057 218 F CB 1.205 40.091 39.000 -0.190 0.000 1.300 218 F HN 0.049 nan 8.300 nan 0.000 0.486 219 D N 3.268 123.283 120.400 -0.642 0.000 2.650 219 D HA 0.462 5.102 4.640 -0.000 0.000 0.265 219 D C 0.540 176.440 176.300 -0.666 0.000 1.339 219 D CA 0.441 54.127 54.000 -0.524 0.000 0.816 219 D CB 0.330 40.975 40.800 -0.258 0.000 1.091 219 D HN 1.085 nan 8.370 nan 0.000 0.483 220 G N 1.551 109.485 108.800 -1.443 0.000 2.730 220 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 220 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 220 G C -0.140 174.549 174.900 -0.353 0.000 1.343 220 G CA -0.016 44.604 45.100 -0.800 0.000 0.826 220 G HN 0.305 nan 8.290 nan 0.000 0.582 221 D N -0.770 119.666 120.400 0.060 0.000 2.525 221 D HA 0.396 5.036 4.640 -0.000 0.000 0.231 221 D C 1.728 178.063 176.300 0.058 0.000 1.216 221 D CA 1.366 55.446 54.000 0.134 0.000 0.813 221 D CB 0.049 41.036 40.800 0.313 0.000 1.108 221 D HN 2.234 nan 8.370 nan 0.000 0.524 222 G N 1.661 110.477 108.800 0.028 0.000 2.458 222 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.237 222 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.237 222 G C 1.280 176.116 174.900 -0.107 0.000 1.113 222 G CA 0.641 45.711 45.100 -0.050 0.000 0.655 222 G HN 0.446 nan 8.290 nan 0.000 0.513 223 K N -0.488 119.874 120.400 -0.063 0.000 2.276 223 K HA 0.235 4.555 4.320 -0.000 0.000 0.198 223 K C 2.394 178.912 176.600 -0.136 0.000 1.052 223 K CA 1.358 57.584 56.287 -0.101 0.000 0.984 223 K CB 0.101 32.568 32.500 -0.055 0.000 0.836 223 K HN 0.379 nan 8.250 nan 0.000 0.490 224 T N -0.585 113.886 114.554 -0.138 0.000 3.046 224 T HA 0.113 4.463 4.350 -0.000 0.000 0.242 224 T C -0.379 173.941 174.700 -0.634 0.000 1.018 224 T CA 0.591 62.450 62.100 -0.402 0.000 1.131 224 T CB 0.100 68.721 68.868 -0.412 0.000 0.904 224 T HN -0.049 nan 8.240 nan 0.000 0.459 225 Y N 1.158 121.563 120.300 0.176 0.000 2.406 225 Y HA 0.488 5.038 4.550 -0.001 0.000 0.340 225 Y C 0.046 176.037 175.900 0.152 0.000 0.975 225 Y CA -1.722 56.506 58.100 0.215 0.000 1.056 225 Y CB 1.236 39.928 38.460 0.386 0.000 1.210 225 Y HN -0.053 nan 8.280 nan 0.000 0.448 226 Q N 2.913 122.912 119.800 0.332 0.000 2.349 226 Q HA 0.067 4.407 4.340 -0.000 0.000 0.287 226 Q C -0.527 175.648 176.000 0.292 0.000 1.044 226 Q CA 0.065 56.045 55.803 0.295 0.000 0.918 226 Q CB 0.575 29.570 28.738 0.427 0.000 1.242 226 Q HN 0.874 nan 8.270 nan 0.000 0.405 227 N N 0.721 119.483 118.700 0.103 0.000 2.592 227 N HA 0.098 4.838 4.740 -0.000 0.000 0.292 227 N C 0.092 175.404 175.510 -0.330 0.000 1.260 227 N CA -0.707 52.328 53.050 -0.026 0.000 0.910 227 N CB 0.533 38.977 38.487 -0.073 0.000 1.257 227 N HN 0.311 nan 8.380 nan 0.000 0.569 228 V N -0.470 119.240 119.914 -0.341 0.000 2.667 228 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 228 V C 2.167 178.163 176.094 -0.164 0.000 1.065 228 V CA 1.907 63.975 62.300 -0.386 0.000 1.083 228 V CB -0.762 30.970 31.823 -0.153 0.000 0.692 228 V HN 0.777 nan 8.190 nan 0.000 0.468 229 Q N 0.132 119.857 119.800 -0.124 0.000 2.124 229 Q HA -0.229 4.110 4.340 -0.000 0.000 0.202 229 Q C 2.130 178.081 176.000 -0.080 0.000 0.977 229 Q CA 2.031 57.775 55.803 -0.097 0.000 0.850 229 Q CB -0.380 28.310 28.738 -0.079 0.000 0.901 229 Q HN 0.747 nan 8.270 nan 0.000 0.429 230 Q N -1.326 118.444 119.800 -0.050 0.000 2.167 230 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 230 Q C 1.637 177.685 176.000 0.080 0.000 0.970 230 Q CA 1.103 56.923 55.803 0.029 0.000 0.855 230 Q CB -0.185 28.604 28.738 0.084 0.000 0.911 230 Q HN 0.393 nan 8.270 nan 0.000 0.438 231 F N 1.041 120.891 119.950 -0.167 0.000 2.146 231 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 231 F C 1.726 177.422 175.800 -0.174 0.000 1.096 231 F CA 1.134 59.033 58.000 -0.168 0.000 1.275 231 F CB -0.139 38.687 39.000 -0.289 0.000 1.008 231 F HN -0.047 nan 8.300 nan 0.000 0.480 232 I N 0.053 120.450 120.570 -0.289 0.000 2.394 232 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 232 I C 1.909 177.838 176.117 -0.313 0.000 1.136 232 I CA 1.151 62.181 61.300 -0.450 0.000 1.425 232 I CB -0.588 37.160 38.000 -0.420 0.000 1.079 232 I HN 0.025 nan 8.210 nan 0.000 0.425 233 D N 0.960 121.252 120.400 -0.180 0.000 2.149 233 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 233 D C 2.006 178.242 176.300 -0.107 0.000 0.990 233 D CA 1.113 55.046 54.000 -0.111 0.000 0.839 233 D CB -0.206 40.569 40.800 -0.041 0.000 0.948 233 D HN 0.371 nan 8.370 nan 0.000 0.460 234 E N -0.400 119.726 120.200 -0.124 0.000 2.358 234 E HA 0.055 4.405 4.350 -0.000 0.000 0.195 234 E C 1.331 177.835 176.600 -0.160 0.000 1.010 234 E CA 0.789 57.126 56.400 -0.106 0.000 0.856 234 E CB 0.296 29.957 29.700 -0.066 0.000 0.795 234 E HN 0.354 nan 8.360 nan 0.000 0.504 235 G N 2.209 110.855 108.800 -0.256 0.000 2.145 235 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.176 235 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.176 235 G C 0.351 175.032 174.900 -0.364 0.000 1.013 235 G CA 0.867 45.820 45.100 -0.245 0.000 0.689 235 G HN 0.448 nan 8.290 nan 0.000 0.506 236 N N -1.898 116.358 118.700 -0.740 0.000 1.127 236 N HA -0.461 4.279 4.740 -0.000 0.000 0.124 236 N C 1.118 176.180 175.510 -0.747 0.000 0.690 236 N CA 2.257 54.481 53.050 -1.376 0.000 0.874 236 N CB -0.934 37.048 38.487 -0.840 0.000 1.192 236 N HN 0.498 nan 8.380 nan 0.000 0.573 237 Y N -0.568 119.673 120.300 -0.099 0.000 2.333 237 Y HA -0.083 4.466 4.550 -0.000 0.000 0.290 237 Y C 2.953 178.914 175.900 0.101 0.000 1.144 237 Y CA 1.404 59.622 58.100 0.196 0.000 1.228 237 Y CB -0.513 38.103 38.460 0.261 0.000 0.985 237 Y HN 0.633 nan 8.280 nan 0.000 0.542 238 S N -0.742 115.052 115.700 0.156 0.000 2.481 238 S HA -0.156 4.314 4.470 -0.000 0.000 0.231 238 S C 2.052 176.688 174.600 0.059 0.000 0.996 238 S CA 0.935 59.194 58.200 0.099 0.000 0.942 238 S CB -0.719 62.518 63.200 0.061 0.000 0.768 238 S HN 0.475 nan 8.310 nan 0.000 0.520 239 S N 0.331 116.043 115.700 0.021 0.000 2.461 239 S HA 0.342 4.812 4.470 -0.000 0.000 0.228 239 S C 1.827 176.468 174.600 0.069 0.000 1.005 239 S CA 0.871 59.081 58.200 0.017 0.000 0.942 239 S CB -0.895 62.282 63.200 -0.038 0.000 0.776 239 S HN 1.562 nan 8.310 nan 0.000 0.514 240 G N 0.774 109.647 108.800 0.122 0.000 2.176 240 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 240 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 240 G C -0.177 174.824 174.900 0.170 0.000 0.979 240 G CA 0.173 45.357 45.100 0.140 0.000 0.641 240 G HN 0.663 nan 8.290 nan 0.000 0.530 241 D N 0.380 120.908 120.400 0.213 0.000 2.362 241 D HA 0.436 5.076 4.640 -0.000 0.000 0.242 241 D C 0.125 176.616 176.300 0.318 0.000 1.132 241 D CA -0.165 53.991 54.000 0.260 0.000 0.907 241 D CB 0.558 41.551 40.800 0.323 0.000 1.195 241 D HN 0.148 nan 8.370 nan 0.000 0.429 242 N N 1.505 120.303 118.700 0.164 0.000 2.623 242 N HA 0.089 4.829 4.740 -0.000 0.000 0.256 242 N C -1.657 173.823 175.510 -0.052 0.000 1.045 242 N CA -0.506 52.578 53.050 0.057 0.000 0.863 242 N CB 0.221 38.761 38.487 0.089 0.000 1.182 242 N HN 0.391 nan 8.380 nan 0.000 0.523 243 H N 1.680 120.469 119.070 -0.468 0.000 2.620 243 H HA 0.474 5.030 4.556 -0.000 0.000 0.313 243 H C -0.403 174.821 175.328 -0.172 0.000 1.075 243 H CA 0.039 55.839 56.048 -0.414 0.000 1.397 243 H CB 0.538 29.792 29.762 -0.846 0.000 1.446 243 H HN 0.465 nan 8.280 nan 0.000 0.493 244 T N 3.451 117.648 114.554 -0.595 0.000 2.893 244 T HA 0.492 4.842 4.350 -0.000 0.000 0.293 244 T C -1.258 173.204 174.700 -0.396 0.000 1.027 244 T CA -1.060 60.836 62.100 -0.340 0.000 0.988 244 T CB 1.432 70.272 68.868 -0.048 0.000 1.043 244 T HN 0.445 nan 8.240 nan 0.000 0.461 245 L N 3.175 124.280 121.223 -0.197 0.000 2.487 245 L HA 0.567 4.907 4.340 -0.000 0.000 0.261 245 L C -0.477 176.388 176.870 -0.007 0.000 1.223 245 L CA -0.191 54.600 54.840 -0.081 0.000 0.883 245 L CB 0.448 42.413 42.059 -0.156 0.000 1.065 245 L HN 1.130 nan 8.230 nan 0.000 0.488 246 R N 0.474 121.033 120.500 0.099 0.000 2.829 246 R HA 0.633 4.973 4.340 -0.000 0.000 0.267 246 R C -1.289 175.114 176.300 0.171 0.000 1.051 246 R CA -0.582 55.602 56.100 0.140 0.000 0.927 246 R CB 0.456 30.904 30.300 0.248 0.000 1.292 246 R HN 0.056 nan 8.270 nan 0.000 0.445 247 D N 0.386 120.874 120.400 0.147 0.000 2.689 247 D HA -0.085 4.554 4.640 -0.000 0.000 0.237 247 D C -2.244 174.134 176.300 0.129 0.000 1.148 247 D CA 0.936 54.997 54.000 0.101 0.000 0.656 247 D CB -0.991 39.895 40.800 0.144 0.000 1.050 247 D HN 0.454 nan 8.370 nan 0.000 0.426 248 P HA 0.083 nan 4.420 nan 0.000 0.271 248 P C -0.393 176.991 177.300 0.140 0.000 1.220 248 P CA 0.370 63.561 63.100 0.152 0.000 0.768 248 P CB 0.634 32.374 31.700 0.066 0.000 0.848 249 H N 2.273 121.405 119.070 0.103 0.000 2.589 249 H HA 0.369 4.925 4.556 -0.000 0.000 0.335 249 H C -1.273 174.139 175.328 0.139 0.000 1.019 249 H CA -0.917 55.220 56.048 0.149 0.000 1.213 249 H CB 0.715 30.607 29.762 0.217 0.000 1.472 249 H HN 0.317 nan 8.280 nan 0.000 0.508 250 Y N 5.315 125.528 120.300 -0.145 0.000 2.304 250 Y HA 0.481 5.030 4.550 -0.001 0.000 0.328 250 Y C -1.166 174.853 175.900 0.197 0.000 1.123 250 Y CA -0.099 57.967 58.100 -0.057 0.000 1.218 250 Y CB 0.832 39.245 38.460 -0.079 0.000 1.207 250 Y HN 0.516 nan 8.280 nan 0.000 0.495 251 V N 5.710 125.482 119.914 -0.238 0.000 3.147 251 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 251 V C -1.552 174.480 176.094 -0.105 0.000 1.302 251 V CA -0.628 61.704 62.300 0.055 0.000 1.015 251 V CB 2.451 34.478 31.823 0.341 0.000 1.086 251 V HN 0.916 nan 8.190 nan 0.000 0.437 252 E N 2.252 122.542 120.200 0.150 0.000 2.277 252 E HA 0.614 4.963 4.350 -0.000 0.000 0.266 252 E C -1.895 174.929 176.600 0.373 0.000 0.901 252 E CA -0.698 55.830 56.400 0.213 0.000 0.782 252 E CB 2.435 32.257 29.700 0.204 0.000 1.228 252 E HN 0.688 nan 8.360 nan 0.000 0.424 253 D N 1.112 121.744 120.400 0.387 0.000 2.890 253 D HA 0.164 4.804 4.640 -0.000 0.000 0.233 253 D C -1.208 175.296 176.300 0.340 0.000 1.306 253 D CA -0.420 53.808 54.000 0.381 0.000 0.929 253 D CB 0.565 41.519 40.800 0.257 0.000 1.512 253 D HN 0.452 nan 8.370 nan 0.000 0.568 254 K N 2.550 123.115 120.400 0.274 0.000 3.069 254 K HA -0.181 4.139 4.320 -0.000 0.000 0.267 254 K C 0.871 177.567 176.600 0.161 0.000 1.082 254 K CA 0.732 57.154 56.287 0.226 0.000 0.782 254 K CB -1.660 30.992 32.500 0.253 0.000 1.230 254 K HN 0.939 nan 8.250 nan 0.000 0.488 255 G N -0.102 108.768 108.800 0.117 0.000 2.199 255 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 255 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 255 G C 0.018 174.846 174.900 -0.121 0.000 0.982 255 G CA 0.552 45.650 45.100 -0.003 0.000 0.632 255 G HN 0.571 nan 8.290 nan 0.000 0.529 256 H N 1.222 120.284 119.070 -0.013 0.000 2.610 256 H HA 0.381 4.936 4.556 -0.000 0.000 0.336 256 H C 0.354 175.472 175.328 -0.350 0.000 1.087 256 H CA 0.325 56.252 56.048 -0.201 0.000 1.405 256 H CB 0.789 30.433 29.762 -0.197 0.000 1.460 256 H HN 0.317 nan 8.280 nan 0.000 0.538 257 K N 3.527 123.684 120.400 -0.406 0.000 2.206 257 K HA 0.396 4.716 4.320 -0.000 0.000 0.264 257 K C -1.073 175.141 176.600 -0.644 0.000 0.967 257 K CA -0.477 55.580 56.287 -0.383 0.000 0.844 257 K CB 1.369 33.834 32.500 -0.059 0.000 1.099 257 K HN 0.438 nan 8.250 nan 0.000 0.441 258 Y N 1.013 121.153 120.300 -0.266 0.000 2.553 258 Y HA 0.448 4.998 4.550 -0.000 0.000 0.347 258 Y C -0.444 175.327 175.900 -0.215 0.000 1.019 258 Y CA -1.172 56.823 58.100 -0.176 0.000 1.032 258 Y CB 1.598 39.977 38.460 -0.135 0.000 1.284 258 Y HN 0.207 nan 8.280 nan 0.000 0.466 259 L N 2.724 123.991 121.223 0.073 0.000 2.329 259 L HA 0.775 5.115 4.340 -0.000 0.000 0.279 259 L C -1.070 175.928 176.870 0.214 0.000 1.014 259 L CA -1.153 53.739 54.840 0.087 0.000 0.814 259 L CB 1.753 43.825 42.059 0.022 0.000 1.257 259 L HN 0.334 nan 8.230 nan 0.000 0.424 260 V N 3.438 123.457 119.914 0.176 0.000 2.540 260 V HA 0.590 4.710 4.120 -0.000 0.000 0.302 260 V C -0.611 175.537 176.094 0.090 0.000 1.035 260 V CA -0.521 61.769 62.300 -0.017 0.000 0.873 260 V CB 1.499 33.266 31.823 -0.093 0.000 0.992 260 V HN 0.611 nan 8.190 nan 0.000 0.428 261 F N 0.685 120.606 119.950 -0.049 0.000 2.662 261 F HA 0.687 5.214 4.527 -0.000 0.000 0.312 261 F C -0.383 175.398 175.800 -0.032 0.000 1.113 261 F CA -1.353 56.631 58.000 -0.025 0.000 0.951 261 F CB 1.512 40.487 39.000 -0.042 0.000 1.344 261 F HN 0.523 nan 8.300 nan 0.000 0.462 262 E N 1.513 121.842 120.200 0.216 0.000 2.344 262 E HA 0.574 4.924 4.350 -0.000 0.000 0.270 262 E C -0.716 176.018 176.600 0.223 0.000 1.021 262 E CA -0.094 56.391 56.400 0.143 0.000 0.887 262 E CB 0.831 30.618 29.700 0.145 0.000 0.997 262 E HN 1.011 nan 8.360 nan 0.000 0.429 263 A N 4.336 127.239 122.820 0.138 0.000 2.593 263 A HA 0.609 4.929 4.320 -0.000 0.000 0.304 263 A C -1.342 176.334 177.584 0.153 0.000 1.233 263 A CA -0.956 51.196 52.037 0.192 0.000 0.661 263 A CB 1.377 20.565 19.000 0.314 0.000 1.338 263 A HN 0.733 nan 8.150 nan 0.000 0.495 264 N N -0.710 118.127 118.700 0.228 0.000 2.284 264 N HA 0.591 5.331 4.740 -0.000 0.000 0.289 264 N C -0.640 175.036 175.510 0.276 0.000 1.179 264 N CA -0.109 53.061 53.050 0.200 0.000 0.774 264 N CB 1.882 40.474 38.487 0.174 0.000 1.548 264 N HN 0.832 nan 8.380 nan 0.000 0.473 265 T N -1.514 113.155 114.554 0.192 0.000 2.856 265 T HA 0.511 4.861 4.350 -0.000 0.000 0.306 265 T C 0.832 175.681 174.700 0.249 0.000 1.062 265 T CA -0.578 61.606 62.100 0.139 0.000 1.083 265 T CB 0.674 69.585 68.868 0.072 0.000 0.984 265 T HN 0.441 nan 8.240 nan 0.000 0.542 266 G N -0.148 108.678 108.800 0.044 0.000 2.828 266 G HA2 0.455 4.415 3.960 -0.000 0.000 0.244 266 G HA3 0.455 4.415 3.960 -0.000 0.000 0.244 266 G C 1.140 175.878 174.900 -0.271 0.000 1.365 266 G CA -0.105 44.917 45.100 -0.130 0.000 1.041 266 G HN 0.932 nan 8.290 nan 0.000 0.560 267 T N -2.694 111.601 114.554 -0.431 0.000 2.995 267 T HA 0.033 4.383 4.350 -0.000 0.000 0.269 267 T C 1.348 175.967 174.700 -0.134 0.000 1.091 267 T CA 1.738 63.636 62.100 -0.336 0.000 1.128 267 T CB 0.042 68.736 68.868 -0.291 0.000 0.891 267 T HN 0.506 nan 8.240 nan 0.000 0.492 268 E N 1.099 121.214 120.200 -0.142 0.000 2.526 268 E HA 0.073 4.423 4.350 -0.000 0.000 0.208 268 E C -0.062 176.433 176.600 -0.175 0.000 0.997 268 E CA 0.189 56.536 56.400 -0.088 0.000 0.961 268 E CB 0.467 30.136 29.700 -0.052 0.000 1.030 268 E HN 0.692 nan 8.360 nan 0.000 0.483 269 D N -0.223 119.968 120.400 -0.348 0.000 2.804 269 D HA 0.190 4.830 4.640 -0.000 0.000 0.308 269 D C 0.359 176.100 176.300 -0.931 0.000 1.371 269 D CA -0.637 52.993 54.000 -0.618 0.000 0.823 269 D CB 0.327 40.955 40.800 -0.287 0.000 1.126 269 D HN 0.055 nan 8.370 nan 0.000 0.467 270 G N 0.762 108.924 108.800 -1.063 0.000 2.828 270 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.262 270 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.262 270 G C -0.728 174.212 174.900 0.066 0.000 1.033 270 G CA -0.738 44.138 45.100 -0.375 0.000 1.248 270 G HN 0.313 nan 8.290 nan 0.000 0.551 271 Y N 1.825 122.117 120.300 -0.012 0.000 2.298 271 Y HA 0.490 5.040 4.550 0.000 0.000 0.329 271 Y C 1.393 177.344 175.900 0.085 0.000 1.293 271 Y CA -0.451 57.665 58.100 0.026 0.000 1.388 271 Y CB 0.743 39.220 38.460 0.029 0.000 1.309 271 Y HN 0.856 nan 8.280 nan 0.000 0.544 272 Q N 2.042 121.549 119.800 -0.487 0.000 2.479 272 Q HA 0.466 4.806 4.340 -0.000 0.000 0.267 272 Q C -0.112 175.765 176.000 -0.206 0.000 1.071 272 Q CA 0.334 55.910 55.803 -0.378 0.000 0.935 272 Q CB 0.452 28.883 28.738 -0.510 0.000 1.295 272 Q HN 0.955 nan 8.270 nan 0.000 0.476 273 G N 0.453 109.224 108.800 -0.048 0.000 2.359 273 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.314 273 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.314 273 G C -0.377 174.599 174.900 0.127 0.000 1.364 273 G CA -0.267 44.864 45.100 0.051 0.000 0.978 273 G HN 0.631 nan 8.290 nan 0.000 0.615 274 E N -0.318 119.972 120.200 0.149 0.000 2.160 274 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 274 E C 2.316 179.127 176.600 0.352 0.000 0.991 274 E CA 1.631 58.158 56.400 0.212 0.000 0.810 274 E CB 0.079 29.892 29.700 0.189 0.000 0.742 274 E HN 0.396 nan 8.360 nan 0.000 0.466 275 E N 0.210 120.617 120.200 0.345 0.000 2.208 275 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 275 E C 2.203 179.167 176.600 0.607 0.000 0.988 275 E CA 0.824 57.512 56.400 0.481 0.000 0.828 275 E CB -0.229 29.662 29.700 0.318 0.000 0.763 275 E HN 0.488 nan 8.360 nan 0.000 0.478 276 S N 0.998 116.971 115.700 0.456 0.000 2.419 276 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 276 S C 1.945 176.816 174.600 0.451 0.000 1.019 276 S CA 0.995 59.491 58.200 0.494 0.000 0.982 276 S CB -0.499 62.912 63.200 0.353 0.000 0.789 276 S HN 0.444 nan 8.310 nan 0.000 0.490 277 L N -0.806 120.592 121.223 0.292 0.000 2.465 277 L HA 0.131 4.471 4.340 -0.000 0.000 0.224 277 L C 1.156 178.032 176.870 0.009 0.000 1.145 277 L CA 0.874 55.773 54.840 0.097 0.000 0.834 277 L CB -0.548 41.399 42.059 -0.188 0.000 0.944 277 L HN 0.333 nan 8.230 nan 0.000 0.451 278 F N -1.223 118.899 119.950 0.286 0.000 2.664 278 F HA 0.155 4.682 4.527 -0.000 0.000 0.303 278 F C 1.040 176.623 175.800 -0.362 0.000 1.092 278 F CA -0.446 57.676 58.000 0.203 0.000 1.305 278 F CB -0.104 39.044 39.000 0.247 0.000 1.054 278 F HN -0.004 nan 8.300 nan 0.000 0.565 279 N N 1.632 120.130 118.700 -0.337 0.000 2.437 279 N HA 0.066 4.806 4.740 -0.000 0.000 0.243 279 N C 0.846 176.081 175.510 -0.458 0.000 1.041 279 N CA 0.146 52.650 53.050 -0.910 0.000 0.940 279 N CB 0.699 38.611 38.487 -0.958 0.000 1.133 279 N HN 0.184 nan 8.380 nan 0.000 0.506 280 K N 2.201 122.245 120.400 -0.594 0.000 2.281 280 K HA -0.115 4.204 4.320 -0.000 0.000 0.203 280 K C 1.578 178.115 176.600 -0.104 0.000 1.046 280 K CA 1.297 57.362 56.287 -0.368 0.000 0.938 280 K CB 0.058 32.207 32.500 -0.586 0.000 0.737 280 K HN 0.590 nan 8.250 nan 0.000 0.458 281 A N 0.569 123.187 122.820 -0.337 0.000 2.076 281 A HA -0.170 4.149 4.320 -0.000 0.000 0.220 281 A C 1.296 178.793 177.584 -0.144 0.000 1.160 281 A CA 1.262 53.099 52.037 -0.333 0.000 0.653 281 A CB -0.512 18.136 19.000 -0.587 0.000 0.801 281 A HN 0.275 nan 8.150 nan 0.000 0.455 282 Y N -2.484 117.820 120.300 0.007 0.000 2.523 282 Y HA 0.113 4.662 4.550 -0.000 0.000 0.279 282 Y C 1.639 177.518 175.900 -0.035 0.000 1.139 282 Y CA -0.261 57.822 58.100 -0.027 0.000 1.296 282 Y CB -0.779 37.644 38.460 -0.061 0.000 1.045 282 Y HN 0.485 nan 8.280 nan 0.000 0.538 283 Y N -0.718 119.738 120.300 0.261 0.000 2.353 283 Y HA 0.382 4.931 4.550 -0.000 0.000 0.294 283 Y C 1.974 178.089 175.900 0.358 0.000 1.135 283 Y CA 0.410 58.747 58.100 0.396 0.000 1.176 283 Y CB -0.335 38.389 38.460 0.439 0.000 1.124 283 Y HN 0.045 nan 8.280 nan 0.000 0.537 284 G N 0.612 109.626 108.800 0.357 0.000 2.697 284 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.240 284 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.240 284 G C 0.334 175.263 174.900 0.048 0.000 1.346 284 G CA 0.412 45.596 45.100 0.141 0.000 0.887 284 G HN 0.481 nan 8.290 nan 0.000 0.569 285 K N -2.207 118.065 120.400 -0.214 0.000 10.669 285 K HA -0.220 4.100 4.320 -0.000 0.000 0.523 285 K C 0.914 177.430 176.600 -0.140 0.000 0.380 285 K CA 3.758 59.793 56.287 -0.420 0.000 1.946 285 K CB -1.867 30.076 32.500 -0.928 0.000 0.755 285 K HN 2.931 nan 8.250 nan 0.000 1.190 286 S N -4.365 111.352 115.700 0.028 0.000 2.627 286 S HA 0.458 4.928 4.470 -0.000 0.000 0.268 286 S C 0.598 175.283 174.600 0.142 0.000 1.130 286 S CA -0.069 58.168 58.200 0.061 0.000 0.819 286 S CB 1.024 64.253 63.200 0.047 0.000 1.100 286 S HN 0.277 nan 8.310 nan 0.000 0.465 287 T N 1.499 116.100 114.554 0.079 0.000 2.821 287 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 287 T C 1.987 176.779 174.700 0.153 0.000 1.046 287 T CA 1.959 64.115 62.100 0.093 0.000 1.139 287 T CB -0.578 68.301 68.868 0.019 0.000 0.871 287 T HN 0.714 nan 8.240 nan 0.000 0.454 288 S N 0.590 116.361 115.700 0.119 0.000 2.370 288 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 288 S C 1.758 176.436 174.600 0.129 0.000 1.033 288 S CA 1.179 59.442 58.200 0.105 0.000 1.011 288 S CB -0.523 62.732 63.200 0.091 0.000 0.852 288 S HN 0.517 nan 8.310 nan 0.000 0.457 289 F N 1.351 121.337 119.950 0.061 0.000 2.186 289 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 289 F C 1.720 177.564 175.800 0.075 0.000 1.090 289 F CA 1.491 59.542 58.000 0.086 0.000 1.307 289 F CB -0.768 38.305 39.000 0.122 0.000 1.019 289 F HN 0.374 nan 8.300 nan 0.000 0.489 290 F N 1.516 121.384 119.950 -0.137 0.000 2.069 290 F HA -0.183 4.343 4.527 -0.000 0.000 0.298 290 F C 2.448 177.958 175.800 -0.484 0.000 1.113 290 F CA 2.042 59.769 58.000 -0.455 0.000 1.214 290 F CB -0.672 38.092 39.000 -0.394 0.000 0.978 290 F HN -0.167 nan 8.300 nan 0.000 0.474 291 R N -0.082 120.198 120.500 -0.366 0.000 2.083 291 R HA -0.227 4.113 4.340 -0.000 0.000 0.237 291 R C 2.417 178.468 176.300 -0.415 0.000 1.137 291 R CA 1.945 57.804 56.100 -0.400 0.000 0.951 291 R CB -0.724 29.533 30.300 -0.071 0.000 0.851 291 R HN 0.507 nan 8.270 nan 0.000 0.434 292 Q N 0.573 120.184 119.800 -0.314 0.000 2.046 292 Q HA -0.222 4.118 4.340 -0.000 0.000 0.200 292 Q C 1.950 177.748 176.000 -0.337 0.000 0.975 292 Q CA 1.786 57.437 55.803 -0.254 0.000 0.836 292 Q CB 0.090 28.736 28.738 -0.154 0.000 0.896 292 Q HN 0.139 nan 8.270 nan 0.000 0.428 293 E N 0.023 119.906 120.200 -0.528 0.000 2.107 293 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 293 E C 1.935 178.372 176.600 -0.273 0.000 0.982 293 E CA 1.638 57.775 56.400 -0.439 0.000 0.809 293 E CB -0.161 29.095 29.700 -0.740 0.000 0.756 293 E HN 0.444 nan 8.360 nan 0.000 0.459 294 S N -0.304 115.092 115.700 -0.507 0.000 2.383 294 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 294 S C 1.905 176.272 174.600 -0.388 0.000 1.026 294 S CA 0.780 58.661 58.200 -0.531 0.000 0.981 294 S CB -0.318 62.083 63.200 -1.333 0.000 0.818 294 S HN 0.169 nan 8.310 nan 0.000 0.472 295 Q N 1.383 120.967 119.800 -0.359 0.000 2.172 295 Q HA 0.063 4.403 4.340 -0.000 0.000 0.200 295 Q C 2.169 178.084 176.000 -0.140 0.000 0.964 295 Q CA 1.194 56.873 55.803 -0.206 0.000 0.855 295 Q CB -0.415 28.225 28.738 -0.163 0.000 0.918 295 Q HN 0.729 nan 8.270 nan 0.000 0.444 296 K N 0.492 120.805 120.400 -0.144 0.000 2.057 296 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 296 K C 2.060 178.614 176.600 -0.078 0.000 1.049 296 K CA 0.797 57.028 56.287 -0.094 0.000 0.931 296 K CB -0.070 32.378 32.500 -0.088 0.000 0.714 296 K HN 0.083 nan 8.250 nan 0.000 0.440 297 L N 1.549 122.716 121.223 -0.094 0.000 2.056 297 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 297 L C 1.919 178.749 176.870 -0.067 0.000 1.078 297 L CA 1.456 56.254 54.840 -0.070 0.000 0.749 297 L CB -0.328 41.692 42.059 -0.065 0.000 0.901 297 L HN 0.200 nan 8.230 nan 0.000 0.433 298 L N -0.851 120.316 121.223 -0.094 0.000 2.275 298 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 298 L C 2.181 179.035 176.870 -0.027 0.000 1.119 298 L CA 0.683 55.485 54.840 -0.064 0.000 0.790 298 L CB -0.433 41.580 42.059 -0.076 0.000 0.919 298 L HN 0.393 nan 8.230 nan 0.000 0.443 299 Q N -0.566 119.214 119.800 -0.033 0.000 2.356 299 Q HA 0.099 4.439 4.340 -0.000 0.000 0.205 299 Q C 0.999 176.991 176.000 -0.012 0.000 0.901 299 Q CA 0.181 55.974 55.803 -0.017 0.000 0.938 299 Q CB 0.582 29.306 28.738 -0.022 0.000 1.081 299 Q HN 0.523 nan 8.270 nan 0.000 0.517 300 S N 1.079 116.769 115.700 -0.017 0.000 2.669 300 S HA 0.106 4.576 4.470 -0.000 0.000 0.270 300 S C 0.763 175.362 174.600 -0.001 0.000 1.225 300 S CA -0.397 57.797 58.200 -0.009 0.000 0.991 300 S CB 1.083 64.275 63.200 -0.014 0.000 0.987 300 S HN 0.142 nan 8.310 nan 0.000 0.552 301 D N -0.193 120.209 120.400 0.004 0.000 2.378 301 D HA -0.028 4.612 4.640 -0.000 0.000 0.227 301 D C 0.695 177.002 176.300 0.011 0.000 1.012 301 D CA 0.462 54.467 54.000 0.009 0.000 0.905 301 D CB -0.091 40.716 40.800 0.012 0.000 0.895 301 D HN 0.393 nan 8.370 nan 0.000 0.532 302 K N 0.467 120.870 120.400 0.005 0.000 2.372 302 K HA 0.067 4.387 4.320 -0.000 0.000 0.200 302 K C 1.646 178.246 176.600 -0.001 0.000 1.022 302 K CA -0.176 56.114 56.287 0.005 0.000 1.125 302 K CB 0.632 33.133 32.500 0.002 0.000 0.855 302 K HN 0.245 nan 8.250 nan 0.000 0.524 303 K N 1.672 122.071 120.400 -0.001 0.000 2.020 303 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 303 K C 2.061 178.666 176.600 0.009 0.000 1.050 303 K CA 1.661 57.947 56.287 -0.002 0.000 0.929 303 K CB 0.094 32.596 32.500 0.004 0.000 0.714 303 K HN -0.119 nan 8.250 nan 0.000 0.443 304 R N 0.659 121.170 120.500 0.018 0.000 2.066 304 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 304 R C 2.052 178.364 176.300 0.020 0.000 1.131 304 R CA 2.397 58.511 56.100 0.024 0.000 0.955 304 R CB -0.980 29.337 30.300 0.029 0.000 0.851 304 R HN 0.251 nan 8.270 nan 0.000 0.432 305 T N 0.448 115.014 114.554 0.020 0.000 2.684 305 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 305 T C 1.789 176.491 174.700 0.004 0.000 1.036 305 T CA 1.712 63.824 62.100 0.020 0.000 1.148 305 T CB -0.582 68.299 68.868 0.022 0.000 0.863 305 T HN 0.454 nan 8.240 nan 0.000 0.436 306 A N 1.374 124.189 122.820 -0.007 0.000 1.930 306 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 306 A C 2.195 179.765 177.584 -0.024 0.000 1.175 306 A CA 1.584 53.605 52.037 -0.027 0.000 0.627 306 A CB -0.514 18.463 19.000 -0.038 0.000 0.815 306 A HN 0.579 nan 8.150 nan 0.000 0.443 307 E N -0.231 119.967 120.200 -0.003 0.000 2.077 307 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 307 E C 1.742 178.327 176.600 -0.025 0.000 0.989 307 E CA 1.224 57.630 56.400 0.009 0.000 0.800 307 E CB -0.260 29.460 29.700 0.033 0.000 0.746 307 E HN 0.626 nan 8.360 nan 0.000 0.452 308 L N 0.505 121.715 121.223 -0.023 0.000 2.395 308 L HA 0.042 4.382 4.340 -0.000 0.000 0.218 308 L C 0.981 177.823 176.870 -0.047 0.000 1.130 308 L CA -0.264 54.555 54.840 -0.035 0.000 0.826 308 L CB -0.034 42.032 42.059 0.011 0.000 0.941 308 L HN -0.030 nan 8.230 nan 0.000 0.451 309 A N 2.047 124.839 122.820 -0.046 0.000 2.395 309 A HA 0.286 4.606 4.320 -0.000 0.000 0.286 309 A C 0.245 177.773 177.584 -0.094 0.000 1.193 309 A CA -0.159 51.848 52.037 -0.051 0.000 0.852 309 A CB -0.350 18.621 19.000 -0.049 0.000 1.118 309 A HN 0.481 nan 8.150 nan 0.000 0.524 310 N N 2.693 121.351 118.700 -0.071 0.000 2.622 310 N HA 0.126 4.866 4.740 -0.000 0.000 0.293 310 N C 0.127 175.626 175.510 -0.019 0.000 1.788 310 N CA 0.200 53.203 53.050 -0.079 0.000 0.860 310 N CB -0.198 38.240 38.487 -0.081 0.000 1.388 310 N HN 0.554 nan 8.380 nan 0.000 0.496 311 G N 0.104 108.893 108.800 -0.018 0.000 2.630 311 G HA2 0.510 4.470 3.960 -0.000 0.000 0.236 311 G HA3 0.510 4.470 3.960 -0.000 0.000 0.236 311 G C -0.466 174.431 174.900 -0.005 0.000 1.248 311 G CA 0.234 45.339 45.100 0.009 0.000 0.844 311 G HN 0.672 nan 8.290 nan 0.000 0.588 312 A N 0.690 123.519 122.820 0.014 0.000 2.574 312 A HA 0.619 4.939 4.320 -0.000 0.000 0.297 312 A C -0.722 176.823 177.584 -0.066 0.000 1.062 312 A CA -0.701 51.326 52.037 -0.016 0.000 0.686 312 A CB 1.156 20.200 19.000 0.073 0.000 1.285 312 A HN 0.724 nan 8.150 nan 0.000 0.403 313 L N 2.702 123.830 121.223 -0.158 0.000 2.270 313 L HA 0.522 4.862 4.340 -0.000 0.000 0.286 313 L C 0.993 177.638 176.870 -0.374 0.000 1.059 313 L CA -0.452 54.230 54.840 -0.264 0.000 0.839 313 L CB 0.797 42.691 42.059 -0.275 0.000 1.221 313 L HN 0.889 nan 8.230 nan 0.000 0.431 314 G N 3.237 111.615 108.800 -0.703 0.000 2.580 314 G HA2 0.622 4.582 3.960 -0.000 0.000 0.278 314 G HA3 0.622 4.582 3.960 -0.000 0.000 0.278 314 G C -0.798 173.361 174.900 -1.234 0.000 1.212 314 G CA -0.482 44.017 45.100 -1.002 0.000 0.939 314 G HN 0.505 nan 8.290 nan 0.000 0.513 315 M N 0.413 119.641 119.600 -0.621 0.000 2.371 315 M HA 0.565 5.045 4.480 -0.000 0.000 0.287 315 M C -1.485 174.867 176.300 0.088 0.000 1.149 315 M CA -0.825 54.349 55.300 -0.211 0.000 0.929 315 M CB 2.167 34.667 32.600 -0.167 0.000 1.683 315 M HN 0.616 nan 8.290 nan 0.000 0.470 316 I N -0.209 120.471 120.570 0.184 0.000 2.769 316 I HA 0.623 4.793 4.170 -0.000 0.000 0.298 316 I C -1.152 175.046 176.117 0.134 0.000 1.128 316 I CA -0.716 60.629 61.300 0.076 0.000 1.031 316 I CB 2.225 40.142 38.000 -0.137 0.000 1.235 316 I HN 0.761 nan 8.210 nan 0.000 0.423 317 E N 4.762 125.010 120.200 0.080 0.000 2.266 317 E HA 0.567 4.917 4.350 -0.000 0.000 0.277 317 E C -1.411 175.135 176.600 -0.089 0.000 1.018 317 E CA -0.725 55.632 56.400 -0.072 0.000 0.840 317 E CB 1.526 31.155 29.700 -0.118 0.000 1.082 317 E HN 0.588 nan 8.360 nan 0.000 0.395 318 L N 3.247 124.397 121.223 -0.121 0.000 2.334 318 L HA 0.415 4.755 4.340 -0.000 0.000 0.272 318 L C 0.556 177.382 176.870 -0.073 0.000 1.020 318 L CA -1.188 53.633 54.840 -0.031 0.000 0.812 318 L CB 1.276 43.394 42.059 0.098 0.000 1.264 318 L HN 0.549 nan 8.230 nan 0.000 0.439 319 N N 0.414 119.084 118.700 -0.049 0.000 2.327 319 N HA 0.033 4.773 4.740 -0.000 0.000 0.257 319 N C 0.090 175.496 175.510 -0.174 0.000 1.281 319 N CA -0.437 52.562 53.050 -0.085 0.000 0.942 319 N CB 0.655 39.113 38.487 -0.048 0.000 1.199 319 N HN 0.555 nan 8.380 nan 0.000 0.532 320 D N -0.114 120.172 120.400 -0.191 0.000 2.348 320 D HA -0.096 4.544 4.640 -0.000 0.000 0.216 320 D C 0.474 176.522 176.300 -0.419 0.000 0.970 320 D CA 0.875 54.699 54.000 -0.294 0.000 0.889 320 D CB -0.129 40.568 40.800 -0.172 0.000 0.912 320 D HN 0.551 nan 8.370 nan 0.000 0.524 321 D N -1.355 118.898 120.400 -0.244 0.000 2.342 321 D HA -0.096 4.543 4.640 -0.000 0.000 0.221 321 D C -0.017 176.321 176.300 0.063 0.000 1.101 321 D CA -0.578 53.362 54.000 -0.100 0.000 0.837 321 D CB -0.577 40.230 40.800 0.011 0.000 0.938 321 D HN 0.073 nan 8.370 nan 0.000 0.508 322 Y N -0.714 119.664 120.300 0.130 0.000 4.729 322 Y HA -0.301 4.249 4.550 -0.000 0.000 0.239 322 Y C 0.886 176.888 175.900 0.169 0.000 1.043 322 Y CA 0.646 58.869 58.100 0.206 0.000 2.045 322 Y CB -2.866 35.750 38.460 0.259 0.000 1.599 322 Y HN 0.297 nan 8.280 nan 0.000 0.655 323 T N -2.389 112.269 114.554 0.173 0.000 2.810 323 T HA 0.560 4.910 4.350 -0.000 0.000 0.277 323 T C 0.126 174.877 174.700 0.085 0.000 0.973 323 T CA -0.928 61.247 62.100 0.126 0.000 0.949 323 T CB 1.674 70.590 68.868 0.081 0.000 1.075 323 T HN 0.242 nan 8.240 nan 0.000 0.537 324 L N 1.164 122.425 121.223 0.062 0.000 2.361 324 L HA 0.361 4.701 4.340 -0.000 0.000 0.278 324 L C 1.249 178.121 176.870 0.004 0.000 1.113 324 L CA 0.252 55.103 54.840 0.019 0.000 0.849 324 L CB 0.170 42.239 42.059 0.018 0.000 1.155 324 L HN 0.882 nan 8.230 nan 0.000 0.452 325 K N 3.875 124.265 120.400 -0.017 0.000 2.121 325 K HA 0.092 4.411 4.320 -0.000 0.000 0.203 325 K C -0.002 176.589 176.600 -0.015 0.000 1.041 325 K CA 0.504 56.782 56.287 -0.016 0.000 0.969 325 K CB 0.323 32.805 32.500 -0.029 0.000 0.799 325 K HN 0.634 nan 8.250 nan 0.000 0.456 326 K N 0.795 121.178 120.400 -0.028 0.000 2.565 326 K HA 0.201 4.521 4.320 -0.000 0.000 0.251 326 K C -1.594 174.981 176.600 -0.043 0.000 0.956 326 K CA -0.595 55.682 56.287 -0.017 0.000 0.809 326 K CB 2.246 34.750 32.500 0.007 0.000 1.267 326 K HN -0.141 nan 8.250 nan 0.000 0.438 327 V N 5.833 125.721 119.914 -0.044 0.000 2.508 327 V HA 0.254 4.374 4.120 -0.000 0.000 0.281 327 V C 0.315 176.440 176.094 0.051 0.000 1.041 327 V CA 0.053 62.333 62.300 -0.034 0.000 1.016 327 V CB 0.751 32.591 31.823 0.028 0.000 0.984 327 V HN 0.777 nan 8.190 nan 0.000 0.478 328 M N 4.719 124.381 119.600 0.103 0.000 2.762 328 M HA 0.513 4.993 4.480 -0.000 0.000 0.306 328 M C 0.072 176.432 176.300 0.100 0.000 1.223 328 M CA -0.876 54.471 55.300 0.077 0.000 0.896 328 M CB 1.815 34.445 32.600 0.049 0.000 1.684 328 M HN 0.628 nan 8.290 nan 0.000 0.491 329 K N 0.665 121.074 120.400 0.015 0.000 2.202 329 K HA 0.430 4.750 4.320 -0.000 0.000 0.264 329 K C -2.777 173.821 176.600 -0.004 0.000 1.010 329 K CA -1.474 54.794 56.287 -0.032 0.000 0.940 329 K CB -0.094 32.381 32.500 -0.041 0.000 0.983 329 K HN 0.148 nan 8.250 nan 0.000 0.475 330 P HA -0.033 nan 4.420 nan 0.000 0.266 330 P C 0.447 177.674 177.300 -0.122 0.000 1.195 330 P CA -0.076 63.011 63.100 -0.021 0.000 0.768 330 P CB 0.475 32.154 31.700 -0.035 0.000 0.838 331 L N 2.059 123.167 121.223 -0.192 0.000 2.093 331 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 331 L C 1.333 178.040 176.870 -0.271 0.000 1.085 331 L CA 1.322 56.023 54.840 -0.233 0.000 0.755 331 L CB -0.181 41.648 42.059 -0.383 0.000 0.904 331 L HN 0.402 nan 8.230 nan 0.000 0.435 332 I N -1.726 118.654 120.570 -0.317 0.000 3.004 332 I HA 0.599 4.769 4.170 -0.000 0.000 0.305 332 I C -1.552 174.389 176.117 -0.293 0.000 1.312 332 I CA -0.665 60.414 61.300 -0.368 0.000 0.992 332 I CB 2.210 39.900 38.000 -0.516 0.000 1.282 332 I HN -0.149 nan 8.210 nan 0.000 0.449 333 A N 2.337 124.981 122.820 -0.294 0.000 2.527 333 A HA 0.764 5.084 4.320 -0.000 0.000 0.293 333 A C -0.556 176.969 177.584 -0.097 0.000 1.117 333 A CA 0.049 51.991 52.037 -0.158 0.000 0.723 333 A CB 1.648 20.591 19.000 -0.095 0.000 1.313 333 A HN 0.830 nan 8.150 nan 0.000 0.411 334 S N 0.178 115.824 115.700 -0.090 0.000 2.835 334 S HA 0.211 4.681 4.470 -0.000 0.000 0.248 334 S C -0.450 174.049 174.600 -0.168 0.000 1.070 334 S CA -0.554 57.592 58.200 -0.090 0.000 1.090 334 S CB -0.989 62.178 63.200 -0.056 0.000 0.978 334 S HN 0.618 nan 8.310 nan 0.000 0.510 335 N N 3.311 121.812 118.700 -0.331 0.000 2.292 335 N HA 0.206 4.946 4.740 -0.000 0.000 0.258 335 N C 1.191 176.446 175.510 -0.424 0.000 1.261 335 N CA 1.782 54.499 53.050 -0.556 0.000 0.845 335 N CB 0.222 37.840 38.487 -1.450 0.000 1.064 335 N HN 0.669 nan 8.380 nan 0.000 0.471 336 T N -2.564 111.842 114.554 -0.247 0.000 10.376 336 T HA -0.314 4.036 4.350 -0.000 0.000 0.366 336 T C 0.905 175.535 174.700 -0.117 0.000 1.790 336 T CA 1.408 63.414 62.100 -0.157 0.000 2.837 336 T CB -1.822 66.937 68.868 -0.181 0.000 2.485 336 T HN 0.488 nan 8.240 nan 0.000 0.947 337 V N -0.155 119.693 119.914 -0.110 0.000 2.575 337 V HA 0.555 4.675 4.120 -0.000 0.000 0.242 337 V C 0.935 177.013 176.094 -0.025 0.000 1.045 337 V CA 2.157 64.420 62.300 -0.061 0.000 1.065 337 V CB 0.676 32.469 31.823 -0.049 0.000 0.717 337 V HN 1.363 nan 8.190 nan 0.000 0.467 338 T N -1.636 112.902 114.554 -0.026 0.000 2.827 338 T HA 0.287 4.637 4.350 -0.000 0.000 0.328 338 T C -0.748 173.953 174.700 0.002 0.000 1.598 338 T CA 0.093 62.197 62.100 0.007 0.000 1.043 338 T CB 1.636 70.528 68.868 0.041 0.000 1.447 338 T HN 0.225 nan 8.240 nan 0.000 0.491 339 D N 1.344 121.758 120.400 0.023 0.000 2.339 339 D HA 0.208 4.848 4.640 -0.000 0.000 0.217 339 D C 0.170 176.497 176.300 0.046 0.000 1.050 339 D CA 0.377 54.394 54.000 0.027 0.000 0.856 339 D CB 0.517 41.341 40.800 0.039 0.000 0.922 339 D HN 0.592 nan 8.370 nan 0.000 0.518 340 E N 0.897 121.135 120.200 0.062 0.000 2.460 340 E HA 0.235 4.585 4.350 -0.000 0.000 0.249 340 E C -0.898 175.767 176.600 0.107 0.000 0.962 340 E CA -0.396 56.057 56.400 0.088 0.000 0.787 340 E CB 0.546 30.308 29.700 0.102 0.000 1.341 340 E HN 0.121 nan 8.360 nan 0.000 0.407 341 I N 1.109 121.735 120.570 0.094 0.000 2.382 341 I HA 0.812 4.982 4.170 -0.000 0.000 0.285 341 I C -0.243 175.943 176.117 0.114 0.000 1.007 341 I CA -0.856 60.506 61.300 0.104 0.000 1.142 341 I CB 1.585 39.620 38.000 0.058 0.000 1.289 341 I HN 0.302 nan 8.210 nan 0.000 0.453 342 A N 5.461 128.375 122.820 0.157 0.000 2.309 342 A HA 0.743 5.063 4.320 -0.000 0.000 0.317 342 A C 0.564 178.250 177.584 0.171 0.000 1.134 342 A CA -0.869 51.272 52.037 0.174 0.000 0.866 342 A CB 0.811 19.950 19.000 0.232 0.000 1.329 342 A HN 0.820 nan 8.150 nan 0.000 0.477 343 R N -1.484 119.129 120.500 0.187 0.000 3.264 343 R HA -0.184 4.156 4.340 -0.000 0.000 0.251 343 R C 0.454 176.896 176.300 0.237 0.000 0.971 343 R CA 0.519 56.754 56.100 0.225 0.000 0.658 343 R CB -2.387 28.058 30.300 0.241 0.000 1.095 343 R HN 1.355 nan 8.270 nan 0.000 0.443 344 A N 1.497 124.423 122.820 0.175 0.000 2.587 344 A HA 0.145 4.465 4.320 -0.000 0.000 0.235 344 A C 0.547 178.198 177.584 0.112 0.000 1.044 344 A CA 0.515 52.614 52.037 0.104 0.000 0.754 344 A CB 0.211 19.238 19.000 0.045 0.000 0.968 344 A HN 0.523 nan 8.150 nan 0.000 0.509 345 N N 0.415 119.106 118.700 -0.014 0.000 2.324 345 N HA 0.573 5.313 4.740 -0.000 0.000 0.285 345 N C -1.861 173.539 175.510 -0.183 0.000 1.076 345 N CA -0.254 52.656 53.050 -0.233 0.000 0.864 345 N CB 2.064 40.491 38.487 -0.100 0.000 1.632 345 N HN 0.759 nan 8.380 nan 0.000 0.478 346 V N 4.036 123.782 119.914 -0.280 0.000 2.891 346 V HA 0.889 5.009 4.120 -0.000 0.000 0.304 346 V C -1.853 174.428 176.094 0.312 0.000 1.171 346 V CA -0.525 61.757 62.300 -0.031 0.000 0.943 346 V CB 1.130 32.924 31.823 -0.049 0.000 1.037 346 V HN 0.653 nan 8.190 nan 0.000 0.427 347 F N 2.842 122.986 119.950 0.324 0.000 2.741 347 F HA 0.650 5.177 4.527 -0.000 0.000 0.311 347 F C -1.138 174.694 175.800 0.054 0.000 1.149 347 F CA -1.155 57.012 58.000 0.278 0.000 0.930 347 F CB 1.605 40.726 39.000 0.202 0.000 1.312 347 F HN 0.460 nan 8.300 nan 0.000 0.450 348 K N 2.309 122.578 120.400 -0.217 0.000 2.156 348 K HA 0.675 4.995 4.320 -0.000 0.000 0.271 348 K C -1.446 175.128 176.600 -0.044 0.000 0.995 348 K CA -0.764 55.090 56.287 -0.721 0.000 0.890 348 K CB 1.363 33.024 32.500 -1.398 0.000 1.073 348 K HN 0.938 nan 8.250 nan 0.000 0.454 349 M N 4.894 124.526 119.600 0.055 0.000 2.206 349 M HA 0.214 4.694 4.480 -0.000 0.000 0.272 349 M C -1.184 175.205 176.300 0.147 0.000 1.012 349 M CA -0.269 55.156 55.300 0.207 0.000 0.986 349 M CB 1.142 33.998 32.600 0.425 0.000 1.740 349 M HN 0.723 nan 8.290 nan 0.000 0.472 350 N N 3.472 122.210 118.700 0.063 0.000 2.714 350 N HA -0.185 4.555 4.740 -0.000 0.000 0.252 350 N C 0.579 176.102 175.510 0.021 0.000 1.014 350 N CA 1.797 54.876 53.050 0.047 0.000 0.735 350 N CB -1.312 37.219 38.487 0.074 0.000 0.924 350 N HN 1.230 nan 8.380 nan 0.000 0.540 351 G N -1.619 107.153 108.800 -0.047 0.000 2.176 351 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 351 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 351 G C -0.082 174.742 174.900 -0.128 0.000 0.979 351 G CA 0.790 45.846 45.100 -0.074 0.000 0.641 351 G HN 0.517 nan 8.290 nan 0.000 0.530 352 K N -1.128 119.153 120.400 -0.198 0.000 2.435 352 K HA 0.514 4.834 4.320 -0.000 0.000 0.251 352 K C -1.171 175.069 176.600 -0.599 0.000 0.954 352 K CA -0.911 55.168 56.287 -0.347 0.000 0.820 352 K CB 1.707 33.975 32.500 -0.386 0.000 1.292 352 K HN 0.074 nan 8.250 nan 0.000 0.436 353 W N 1.391 122.380 121.300 -0.518 0.000 2.390 353 W HA 0.340 5.000 4.660 0.000 0.000 0.312 353 W C -0.517 175.607 176.519 -0.658 0.000 1.123 353 W CA -0.245 56.847 57.345 -0.421 0.000 1.202 353 W CB 0.642 29.953 29.460 -0.248 0.000 1.251 353 W HN 0.386 nan 8.180 nan 0.000 0.511 354 Y N 3.700 123.902 120.300 -0.163 0.000 2.376 354 Y HA 0.536 5.086 4.550 -0.000 0.000 0.340 354 Y C -0.491 175.015 175.900 -0.657 0.000 0.965 354 Y CA -1.275 56.533 58.100 -0.487 0.000 1.078 354 Y CB 1.487 39.538 38.460 -0.681 0.000 1.193 354 Y HN 0.163 nan 8.280 nan 0.000 0.452 355 L N 4.788 125.666 121.223 -0.575 0.000 2.349 355 L HA 0.723 5.063 4.340 -0.000 0.000 0.278 355 L C -1.986 174.513 176.870 -0.619 0.000 0.996 355 L CA -0.597 53.914 54.840 -0.548 0.000 0.825 355 L CB 0.383 42.007 42.059 -0.726 0.000 1.243 355 L HN 0.401 nan 8.230 nan 0.000 0.412 356 F N 2.448 122.359 119.950 -0.065 0.000 2.561 356 F HA 0.839 5.365 4.527 -0.000 0.000 0.321 356 F C 0.388 176.197 175.800 0.015 0.000 1.065 356 F CA -0.586 57.411 58.000 -0.005 0.000 0.934 356 F CB 2.476 41.458 39.000 -0.029 0.000 1.215 356 F HN 0.469 nan 8.300 nan 0.000 0.471 357 T N 0.694 115.407 114.554 0.265 0.000 2.932 357 T HA 0.357 4.707 4.350 -0.000 0.000 0.318 357 T C -1.874 172.935 174.700 0.182 0.000 1.265 357 T CA -0.790 61.422 62.100 0.187 0.000 1.036 357 T CB 1.149 70.095 68.868 0.129 0.000 1.209 357 T HN 0.489 nan 8.240 nan 0.000 0.484 358 D N 1.911 122.401 120.400 0.150 0.000 2.193 358 D HA 0.671 5.311 4.640 -0.000 0.000 0.249 358 D C -0.626 175.804 176.300 0.217 0.000 1.034 358 D CA -0.140 53.930 54.000 0.117 0.000 0.902 358 D CB 1.877 42.624 40.800 -0.088 0.000 1.182 358 D HN 0.425 nan 8.370 nan 0.000 0.436 359 S N 0.271 116.149 115.700 0.297 0.000 2.535 359 S HA 0.394 4.864 4.470 -0.000 0.000 0.272 359 S C -1.292 173.533 174.600 0.375 0.000 1.149 359 S CA -0.803 57.594 58.200 0.328 0.000 0.888 359 S CB 1.090 64.438 63.200 0.246 0.000 1.110 359 S HN 0.274 nan 8.310 nan 0.000 0.463 360 R N 1.638 122.310 120.500 0.287 0.000 2.265 360 R HA 0.385 4.725 4.340 -0.000 0.000 0.319 360 R C 1.556 177.963 176.300 0.178 0.000 1.006 360 R CA -0.150 56.064 56.100 0.191 0.000 0.880 360 R CB 0.798 31.142 30.300 0.073 0.000 1.077 360 R HN 0.789 nan 8.270 nan 0.000 0.454 361 G N 1.171 110.077 108.800 0.177 0.000 2.485 361 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.221 361 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.221 361 G C 1.398 176.366 174.900 0.114 0.000 1.115 361 G CA 1.168 46.380 45.100 0.187 0.000 0.751 361 G HN 0.670 nan 8.290 nan 0.000 0.567 362 S N 0.281 116.030 115.700 0.081 0.000 2.419 362 S HA -0.035 4.435 4.470 -0.000 0.000 0.233 362 S C 1.843 176.479 174.600 0.061 0.000 1.016 362 S CA 1.329 59.565 58.200 0.060 0.000 0.974 362 S CB -0.107 63.118 63.200 0.041 0.000 0.786 362 S HN 0.476 nan 8.310 nan 0.000 0.492 363 K N 0.069 120.513 120.400 0.073 0.000 2.358 363 K HA 0.356 4.675 4.320 -0.000 0.000 0.197 363 K C 0.239 176.879 176.600 0.066 0.000 1.025 363 K CA -0.076 56.253 56.287 0.069 0.000 1.104 363 K CB 0.114 32.659 32.500 0.075 0.000 0.855 363 K HN 0.447 nan 8.250 nan 0.000 0.531 364 M N 0.185 119.829 119.600 0.074 0.000 2.369 364 M HA 0.081 4.561 4.480 -0.000 0.000 0.291 364 M C 0.948 177.272 176.300 0.039 0.000 1.178 364 M CA 0.098 55.433 55.300 0.058 0.000 0.996 364 M CB 1.305 33.953 32.600 0.079 0.000 1.472 364 M HN -0.054 nan 8.290 nan 0.000 0.496 365 T N -2.056 112.509 114.554 0.019 0.000 3.252 365 T HA 0.406 4.756 4.350 -0.000 0.000 0.286 365 T C -0.099 174.604 174.700 0.005 0.000 1.013 365 T CA -0.404 61.701 62.100 0.007 0.000 0.914 365 T CB -0.172 68.689 68.868 -0.013 0.000 1.131 365 T HN 0.303 nan 8.240 nan 0.000 0.529 366 I N 2.771 123.352 120.570 0.018 0.000 2.321 366 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 366 I C -0.209 175.925 176.117 0.028 0.000 0.998 366 I CA -0.955 60.355 61.300 0.018 0.000 1.227 366 I CB 0.884 38.890 38.000 0.011 0.000 1.368 366 I HN 0.178 nan 8.210 nan 0.000 0.466 367 D N 5.144 125.559 120.400 0.026 0.000 2.493 367 D HA 0.251 4.891 4.640 -0.000 0.000 0.240 367 D C 1.286 177.605 176.300 0.032 0.000 1.142 367 D CA 1.212 55.229 54.000 0.028 0.000 0.872 367 D CB 1.127 41.943 40.800 0.026 0.000 1.173 367 D HN 0.924 nan 8.370 nan 0.000 0.467 368 G N 2.153 110.974 108.800 0.036 0.000 2.258 368 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.233 368 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.233 368 G C 0.491 175.428 174.900 0.062 0.000 1.006 368 G CA -0.269 44.855 45.100 0.041 0.000 0.620 368 G HN 0.535 nan 8.290 nan 0.000 0.511 369 I N 3.117 123.732 120.570 0.075 0.000 2.352 369 I HA 0.404 4.574 4.170 -0.000 0.000 0.290 369 I C 1.241 177.417 176.117 0.099 0.000 1.036 369 I CA 0.201 61.576 61.300 0.125 0.000 1.336 369 I CB 1.216 39.310 38.000 0.157 0.000 1.407 369 I HN 0.357 nan 8.210 nan 0.000 0.497 370 T N 0.971 115.579 114.554 0.090 0.000 2.923 370 T HA 0.181 4.530 4.350 -0.000 0.000 0.281 370 T C 1.159 175.894 174.700 0.058 0.000 0.995 370 T CA -0.335 61.802 62.100 0.061 0.000 0.985 370 T CB 1.600 70.495 68.868 0.044 0.000 1.114 370 T HN 0.627 nan 8.240 nan 0.000 0.548 371 S N 0.177 115.904 115.700 0.046 0.000 2.481 371 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 371 S C 1.466 176.089 174.600 0.039 0.000 0.996 371 S CA 0.556 58.782 58.200 0.044 0.000 0.942 371 S CB -0.726 62.496 63.200 0.037 0.000 0.768 371 S HN 0.686 nan 8.310 nan 0.000 0.520 372 N N 1.833 120.554 118.700 0.034 0.000 2.416 372 N HA 0.099 4.839 4.740 -0.000 0.000 0.177 372 N C -0.400 175.103 175.510 -0.011 0.000 1.036 372 N CA 0.496 53.567 53.050 0.035 0.000 0.901 372 N CB -0.182 38.326 38.487 0.035 0.000 0.976 372 N HN 0.453 nan 8.380 nan 0.000 0.444 373 D N 0.417 120.783 120.400 -0.056 0.000 2.389 373 D HA 0.169 4.809 4.640 -0.000 0.000 0.247 373 D C -0.021 176.078 176.300 -0.335 0.000 1.128 373 D CA 0.440 54.297 54.000 -0.237 0.000 0.884 373 D CB 1.389 42.075 40.800 -0.190 0.000 1.194 373 D HN 0.076 nan 8.370 nan 0.000 0.441 374 I N 1.951 122.194 120.570 -0.544 0.000 2.619 374 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 374 I C -1.251 174.535 176.117 -0.551 0.000 1.100 374 I CA -0.755 60.352 61.300 -0.322 0.000 1.043 374 I CB 1.676 39.653 38.000 -0.039 0.000 1.239 374 I HN 0.216 nan 8.210 nan 0.000 0.420 375 Y N 5.046 125.380 120.300 0.057 0.000 2.512 375 Y HA 0.548 5.098 4.550 -0.000 0.000 0.348 375 Y C -0.290 175.594 175.900 -0.026 0.000 0.990 375 Y CA -0.835 57.260 58.100 -0.008 0.000 1.033 375 Y CB 2.183 40.659 38.460 0.026 0.000 1.259 375 Y HN 0.361 nan 8.280 nan 0.000 0.461 376 M N 4.281 123.949 119.600 0.115 0.000 2.101 376 M HA 0.546 5.025 4.480 -0.000 0.000 0.340 376 M C -1.880 174.511 176.300 0.151 0.000 1.057 376 M CA -0.326 55.042 55.300 0.114 0.000 0.984 376 M CB 0.466 33.088 32.600 0.036 0.000 1.560 376 M HN 0.610 nan 8.290 nan 0.000 0.435 377 L N 3.821 125.140 121.223 0.160 0.000 2.360 377 L HA 0.926 5.266 4.340 -0.000 0.000 0.271 377 L C 0.384 177.294 176.870 0.067 0.000 1.057 377 L CA -0.816 54.059 54.840 0.057 0.000 0.803 377 L CB 1.697 43.817 42.059 0.102 0.000 1.207 377 L HN 0.831 nan 8.230 nan 0.000 0.445 378 G N 0.566 109.161 108.800 -0.342 0.000 2.696 378 G HA2 0.672 4.632 3.960 -0.000 0.000 0.295 378 G HA3 0.672 4.632 3.960 -0.000 0.000 0.295 378 G C -2.050 172.217 174.900 -1.055 0.000 1.398 378 G CA -0.267 44.553 45.100 -0.468 0.000 0.920 378 G HN 0.364 nan 8.290 nan 0.000 0.492 379 Y N -0.921 119.215 120.300 -0.273 0.000 2.615 379 Y HA 0.753 5.303 4.550 0.000 0.000 0.341 379 Y C -0.401 175.492 175.900 -0.011 0.000 1.089 379 Y CA -1.097 56.947 58.100 -0.093 0.000 1.049 379 Y CB 2.612 41.032 38.460 -0.067 0.000 1.296 379 Y HN 0.574 nan 8.280 nan 0.000 0.470 380 V N 0.883 120.920 119.914 0.206 0.000 2.888 380 V HA 0.830 4.950 4.120 -0.000 0.000 0.309 380 V C -1.294 174.651 176.094 -0.249 0.000 1.114 380 V CA -0.216 62.039 62.300 -0.075 0.000 0.940 380 V CB 2.111 33.846 31.823 -0.147 0.000 1.021 380 V HN 0.806 nan 8.190 nan 0.000 0.426 381 S N 3.667 119.068 115.700 -0.499 0.000 2.579 381 S HA 0.515 4.985 4.470 -0.000 0.000 0.272 381 S C 0.106 174.524 174.600 -0.303 0.000 1.141 381 S CA -0.653 57.196 58.200 -0.585 0.000 0.843 381 S CB 1.868 64.311 63.200 -1.262 0.000 1.122 381 S HN 0.830 nan 8.310 nan 0.000 0.468 382 N N 1.169 119.746 118.700 -0.205 0.000 2.515 382 N HA 0.158 4.897 4.740 -0.000 0.000 0.185 382 N C -0.353 175.192 175.510 0.058 0.000 1.109 382 N CA 0.377 53.396 53.050 -0.052 0.000 0.903 382 N CB 0.160 38.609 38.487 -0.064 0.000 0.969 382 N HN 0.365 nan 8.380 nan 0.000 0.450 383 S N -0.010 115.592 115.700 -0.162 0.000 2.548 383 S HA 0.262 4.731 4.470 -0.000 0.000 0.286 383 S C 0.847 174.901 174.600 -0.911 0.000 1.098 383 S CA -0.710 57.254 58.200 -0.393 0.000 0.930 383 S CB 2.481 65.493 63.200 -0.313 0.000 1.070 383 S HN -0.010 nan 8.310 nan 0.000 0.480 384 L N 2.940 123.213 121.223 -1.585 0.000 2.042 384 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 384 L C 2.131 178.622 176.870 -0.633 0.000 1.076 384 L CA 2.555 56.493 54.840 -1.503 0.000 0.749 384 L CB -1.068 39.935 42.059 -1.760 0.000 0.893 384 L HN 0.931 nan 8.230 nan 0.000 0.432 385 T N -2.693 111.534 114.554 -0.545 0.000 3.169 385 T HA 0.559 4.909 4.350 -0.000 0.000 0.250 385 T C 0.850 175.430 174.700 -0.200 0.000 1.111 385 T CA 0.152 62.054 62.100 -0.331 0.000 1.010 385 T CB -0.739 67.928 68.868 -0.334 0.000 0.984 385 T HN 0.871 nan 8.240 nan 0.000 0.537 386 G N 2.077 110.695 108.800 -0.304 0.000 2.566 386 G HA2 0.111 4.071 3.960 -0.000 0.000 0.599 386 G HA3 0.111 4.071 3.960 -0.000 0.000 0.599 386 G C -3.065 171.659 174.900 -0.295 0.000 1.292 386 G CA -0.741 44.160 45.100 -0.332 0.000 0.922 386 G HN 0.420 nan 8.290 nan 0.000 0.514 387 P HA 0.583 nan 4.420 nan 0.000 0.281 387 P C -1.217 175.929 177.300 -0.257 0.000 1.249 387 P CA -0.344 62.661 63.100 -0.159 0.000 0.810 387 P CB 0.578 32.227 31.700 -0.084 0.000 1.008 388 Y N 0.777 121.006 120.300 -0.118 0.000 2.320 388 Y HA 0.379 4.929 4.550 -0.000 0.000 0.334 388 Y C 1.139 177.026 175.900 -0.022 0.000 1.055 388 Y CA 0.101 58.149 58.100 -0.087 0.000 1.143 388 Y CB 1.603 39.987 38.460 -0.127 0.000 1.193 388 Y HN 0.129 nan 8.280 nan 0.000 0.477 389 K N 4.451 124.939 120.400 0.147 0.000 2.281 389 K HA 0.488 4.808 4.320 -0.000 0.000 0.242 389 K C -2.827 173.914 176.600 0.234 0.000 0.971 389 K CA -2.230 54.148 56.287 0.153 0.000 0.834 389 K CB 1.490 34.021 32.500 0.052 0.000 1.181 389 K HN 0.274 nan 8.250 nan 0.000 0.435 390 P HA 0.061 nan 4.420 nan 0.000 0.271 390 P C -0.697 176.548 177.300 -0.092 0.000 1.216 390 P CA -0.069 63.050 63.100 0.032 0.000 0.771 390 P CB 0.430 32.153 31.700 0.037 0.000 0.864 391 L N 3.835 124.918 121.223 -0.234 0.000 2.397 391 L HA 0.164 4.503 4.340 -0.000 0.000 0.271 391 L C 0.915 177.703 176.870 -0.137 0.000 1.148 391 L CA -0.128 54.640 54.840 -0.121 0.000 0.825 391 L CB -0.168 41.832 42.059 -0.097 0.000 1.117 391 L HN 0.520 nan 8.230 nan 0.000 0.456 392 N N 3.106 121.766 118.700 -0.066 0.000 2.735 392 N HA -0.231 4.509 4.740 -0.000 0.000 0.248 392 N C 0.471 175.906 175.510 -0.126 0.000 1.083 392 N CA 1.225 54.218 53.050 -0.095 0.000 0.703 392 N CB -0.885 37.462 38.487 -0.234 0.000 1.005 392 N HN 0.840 nan 8.380 nan 0.000 0.550 393 K N -4.604 115.751 120.400 -0.074 0.000 3.507 393 K HA -0.316 4.004 4.320 -0.000 0.000 0.287 393 K C 1.214 177.775 176.600 -0.064 0.000 0.922 393 K CA 2.328 58.584 56.287 -0.052 0.000 1.216 393 K CB -1.861 30.617 32.500 -0.036 0.000 1.428 393 K HN 0.616 nan 8.250 nan 0.000 0.453 394 T N -4.679 109.798 114.554 -0.127 0.000 2.964 394 T HA 0.427 4.777 4.350 -0.000 0.000 0.249 394 T C 1.390 175.999 174.700 -0.152 0.000 1.000 394 T CA 1.086 63.109 62.100 -0.127 0.000 0.992 394 T CB 1.430 70.191 68.868 -0.178 0.000 1.087 394 T HN 0.756 nan 8.240 nan 0.000 0.489 395 G N 1.176 109.816 108.800 -0.266 0.000 2.253 395 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.209 395 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.209 395 G C -0.175 174.507 174.900 -0.365 0.000 0.997 395 G CA -0.186 44.642 45.100 -0.454 0.000 0.640 395 G HN 0.721 nan 8.290 nan 0.000 0.496 396 L N 1.989 123.027 121.223 -0.308 0.000 2.455 396 L HA 0.639 4.979 4.340 -0.000 0.000 0.272 396 L C 1.213 177.960 176.870 -0.205 0.000 1.174 396 L CA 0.760 55.445 54.840 -0.260 0.000 0.869 396 L CB 1.509 43.373 42.059 -0.325 0.000 1.130 396 L HN 0.137 nan 8.230 nan 0.000 0.474 397 V N 4.656 124.552 119.914 -0.029 0.000 3.029 397 V HA 0.280 4.400 4.120 -0.000 0.000 0.230 397 V C 0.308 176.494 176.094 0.154 0.000 1.254 397 V CA 0.007 62.363 62.300 0.094 0.000 1.276 397 V CB 0.171 32.087 31.823 0.154 0.000 1.080 397 V HN 0.573 nan 8.190 nan 0.000 0.495 398 L N 1.256 122.545 121.223 0.111 0.000 2.381 398 L HA 0.620 4.960 4.340 -0.000 0.000 0.268 398 L C -0.724 176.192 176.870 0.078 0.000 0.997 398 L CA -0.369 54.515 54.840 0.073 0.000 0.818 398 L CB 2.209 44.249 42.059 -0.033 0.000 1.310 398 L HN 0.045 nan 8.230 nan 0.000 0.416 399 K N 4.235 124.649 120.400 0.024 0.000 2.378 399 K HA 0.598 4.917 4.320 -0.000 0.000 0.252 399 K C -1.789 174.708 176.600 -0.173 0.000 0.931 399 K CA -0.542 55.705 56.287 -0.066 0.000 0.794 399 K CB 2.408 34.939 32.500 0.051 0.000 1.181 399 K HN 0.490 nan 8.250 nan 0.000 0.425 400 M N 4.079 123.523 119.600 -0.261 0.000 2.326 400 M HA 0.236 4.716 4.480 -0.000 0.000 0.292 400 M C -1.447 174.738 176.300 -0.192 0.000 1.081 400 M CA -0.274 54.901 55.300 -0.207 0.000 0.919 400 M CB 1.596 34.064 32.600 -0.220 0.000 1.634 400 M HN 0.711 nan 8.290 nan 0.000 0.451 401 D N 4.008 124.340 120.400 -0.112 0.000 2.712 401 D HA 0.217 4.857 4.640 -0.000 0.000 0.300 401 D C -0.416 175.891 176.300 0.011 0.000 1.521 401 D CA -0.138 53.825 54.000 -0.062 0.000 0.790 401 D CB -0.479 40.281 40.800 -0.065 0.000 1.155 401 D HN 0.504 nan 8.370 nan 0.000 0.456 402 L N 0.499 121.746 121.223 0.039 0.000 2.461 402 L HA 0.155 4.495 4.340 -0.000 0.000 0.272 402 L C 1.039 178.022 176.870 0.190 0.000 1.197 402 L CA -0.121 54.784 54.840 0.108 0.000 0.836 402 L CB 0.466 42.605 42.059 0.132 0.000 1.105 402 L HN 0.101 nan 8.230 nan 0.000 0.477 403 D N 2.896 123.387 120.400 0.151 0.000 2.571 403 D HA -0.048 4.592 4.640 -0.000 0.000 0.231 403 D C -1.567 174.835 176.300 0.170 0.000 1.133 403 D CA -0.850 53.235 54.000 0.142 0.000 0.862 403 D CB 1.482 42.350 40.800 0.113 0.000 1.179 403 D HN 0.299 nan 8.370 nan 0.000 0.474 404 P HA -0.140 nan 4.420 nan 0.000 0.218 404 P C 0.737 177.961 177.300 -0.126 0.000 1.146 404 P CA 0.947 63.900 63.100 -0.246 0.000 0.813 404 P CB 0.266 31.891 31.700 -0.125 0.000 0.778 405 N N -1.076 117.727 118.700 0.172 0.000 2.396 405 N HA -0.074 4.666 4.740 -0.000 0.000 0.180 405 N C 0.474 176.185 175.510 0.334 0.000 1.028 405 N CA 0.691 53.932 53.050 0.317 0.000 0.893 405 N CB -0.855 37.775 38.487 0.237 0.000 0.967 405 N HN 0.178 nan 8.380 nan 0.000 0.440 406 D N 0.796 121.333 120.400 0.228 0.000 2.487 406 D HA -0.069 4.571 4.640 -0.000 0.000 0.243 406 D C 1.282 177.724 176.300 0.237 0.000 1.154 406 D CA 0.083 54.211 54.000 0.214 0.000 0.876 406 D CB 1.448 42.371 40.800 0.205 0.000 1.161 406 D HN -0.161 nan 8.370 nan 0.000 0.478 407 V N 3.964 123.974 119.914 0.160 0.000 2.469 407 V HA -0.235 3.885 4.120 -0.000 0.000 0.251 407 V C 2.139 178.316 176.094 0.139 0.000 1.064 407 V CA 2.688 65.054 62.300 0.110 0.000 1.066 407 V CB -0.339 31.448 31.823 -0.060 0.000 0.667 407 V HN 0.816 nan 8.190 nan 0.000 0.461 408 T N -2.837 111.811 114.554 0.156 0.000 3.169 408 T HA 0.088 4.437 4.350 -0.000 0.000 0.250 408 T C 0.541 175.379 174.700 0.230 0.000 1.111 408 T CA -0.363 61.847 62.100 0.182 0.000 1.010 408 T CB -0.798 68.210 68.868 0.233 0.000 0.984 408 T HN 0.383 nan 8.240 nan 0.000 0.537 409 F N 4.385 124.378 119.950 0.072 0.000 2.623 409 F HA 0.259 4.785 4.527 -0.000 0.000 0.386 409 F C 0.486 176.287 175.800 0.002 0.000 1.068 409 F CA 0.347 58.370 58.000 0.038 0.000 1.265 409 F CB 0.365 39.352 39.000 -0.023 0.000 1.026 409 F HN 0.300 nan 8.300 nan 0.000 0.568 410 T N 4.101 118.309 114.554 -0.577 0.000 2.907 410 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 410 T C -1.402 172.876 174.700 -0.704 0.000 1.043 410 T CA -0.737 61.045 62.100 -0.529 0.000 1.003 410 T CB 1.930 70.683 68.868 -0.191 0.000 1.084 410 T HN 0.710 nan 8.240 nan 0.000 0.483 411 Y N 0.325 120.135 120.300 -0.817 0.000 2.677 411 Y HA 0.590 5.140 4.550 -0.000 0.000 0.334 411 Y C 0.596 176.276 175.900 -0.366 0.000 1.154 411 Y CA -0.524 57.302 58.100 -0.457 0.000 1.070 411 Y CB 1.829 40.090 38.460 -0.332 0.000 1.294 411 Y HN 1.011 nan 8.280 nan 0.000 0.475 412 S N 1.879 117.046 115.700 -0.888 0.000 3.787 412 S HA -0.212 4.258 4.470 -0.000 0.000 0.321 412 S C -1.067 173.449 174.600 -0.140 0.000 1.119 412 S CA 0.705 58.691 58.200 -0.357 0.000 0.918 412 S CB -2.114 61.205 63.200 0.199 0.000 0.913 412 S HN 0.820 nan 8.310 nan 0.000 0.506 413 H N 0.076 119.038 119.070 -0.179 0.000 2.928 413 H HA 0.469 5.025 4.556 -0.000 0.000 0.338 413 H C -0.234 175.123 175.328 0.048 0.000 1.047 413 H CA 0.913 56.931 56.048 -0.051 0.000 1.435 413 H CB 0.222 29.945 29.762 -0.065 0.000 1.428 413 H HN 0.337 nan 8.280 nan 0.000 0.590 414 F N 1.633 121.554 119.950 -0.049 0.000 2.585 414 F HA 0.535 5.062 4.527 -0.000 0.000 0.319 414 F C -0.905 174.820 175.800 -0.125 0.000 1.165 414 F CA -0.976 57.001 58.000 -0.039 0.000 0.949 414 F CB 1.116 40.132 39.000 0.027 0.000 1.218 414 F HN 0.655 nan 8.300 nan 0.000 0.453 415 A N 5.745 128.185 122.820 -0.633 0.000 2.302 415 A HA 0.609 4.929 4.320 -0.000 0.000 0.295 415 A C -1.124 176.108 177.584 -0.587 0.000 1.235 415 A CA -0.476 51.234 52.037 -0.544 0.000 0.876 415 A CB 0.225 18.859 19.000 -0.610 0.000 1.133 415 A HN 0.551 nan 8.150 nan 0.000 0.533 416 V N 6.620 126.333 119.914 -0.334 0.000 2.348 416 V HA 0.267 4.387 4.120 -0.000 0.000 0.270 416 V C -2.036 173.833 176.094 -0.375 0.000 1.037 416 V CA -1.476 60.693 62.300 -0.220 0.000 0.872 416 V CB 0.937 32.747 31.823 -0.022 0.000 1.002 416 V HN 0.776 nan 8.190 nan 0.000 0.464 417 P HA 0.201 nan 4.420 nan 0.000 0.272 417 P C -0.738 176.420 177.300 -0.236 0.000 1.223 417 P CA -0.217 62.536 63.100 -0.578 0.000 0.784 417 P CB 0.641 31.889 31.700 -0.753 0.000 0.923 418 Q N 0.227 119.934 119.800 -0.155 0.000 2.351 418 Q HA 0.476 4.816 4.340 -0.000 0.000 0.273 418 Q C 1.124 177.107 176.000 -0.028 0.000 1.077 418 Q CA -0.892 54.868 55.803 -0.071 0.000 0.843 418 Q CB 1.822 30.524 28.738 -0.060 0.000 1.367 418 Q HN 0.423 nan 8.270 nan 0.000 0.449 419 A N 1.709 124.529 122.820 0.000 0.000 1.908 419 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 419 A C 0.660 178.254 177.584 0.018 0.000 1.181 419 A CA 1.924 53.974 52.037 0.021 0.000 0.627 419 A CB -0.036 18.983 19.000 0.033 0.000 0.818 419 A HN 0.648 nan 8.150 nan 0.000 0.445 420 K N -4.014 116.393 120.400 0.011 0.000 2.522 420 K HA 0.573 4.892 4.320 -0.000 0.000 0.275 420 K C -0.015 176.589 176.600 0.006 0.000 1.006 420 K CA -0.454 55.840 56.287 0.012 0.000 0.890 420 K CB 0.954 33.463 32.500 0.016 0.000 1.475 420 K HN 1.440 nan 8.250 nan 0.000 0.441 421 G N 0.663 109.469 108.800 0.010 0.000 2.631 421 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.504 421 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.504 421 G C -0.755 174.150 174.900 0.008 0.000 1.306 421 G CA -0.271 44.833 45.100 0.007 0.000 0.897 421 G HN 0.599 nan 8.290 nan 0.000 0.520 422 N N 1.037 119.740 118.700 0.004 0.000 2.230 422 N HA 0.131 4.871 4.740 -0.000 0.000 0.202 422 N C 0.035 175.537 175.510 -0.014 0.000 1.119 422 N CA 0.100 53.151 53.050 0.002 0.000 0.851 422 N CB 0.092 38.583 38.487 0.006 0.000 0.990 422 N HN 0.458 nan 8.380 nan 0.000 0.497 423 N N 0.418 119.106 118.700 -0.020 0.000 2.361 423 N HA 0.311 5.051 4.740 -0.000 0.000 0.302 423 N C -0.160 175.312 175.510 -0.064 0.000 1.074 423 N CA -0.455 52.574 53.050 -0.036 0.000 0.850 423 N CB 2.711 41.182 38.487 -0.026 0.000 1.228 423 N HN -0.149 nan 8.380 nan 0.000 0.491 424 V N -1.335 118.521 119.914 -0.096 0.000 3.096 424 V HA 0.684 4.804 4.120 -0.000 0.000 0.319 424 V C -0.167 175.823 176.094 -0.173 0.000 1.103 424 V CA -0.753 61.453 62.300 -0.157 0.000 1.016 424 V CB 1.680 33.378 31.823 -0.209 0.000 1.090 424 V HN 0.238 nan 8.190 nan 0.000 0.449 425 V N 3.618 123.413 119.914 -0.198 0.000 2.370 425 V HA 0.441 4.561 4.120 -0.000 0.000 0.283 425 V C -0.131 175.795 176.094 -0.281 0.000 1.023 425 V CA -0.440 61.737 62.300 -0.205 0.000 0.857 425 V CB 1.269 33.011 31.823 -0.136 0.000 0.985 425 V HN 0.685 nan 8.190 nan 0.000 0.443 426 I N 5.160 125.454 120.570 -0.461 0.000 2.301 426 I HA 0.276 4.446 4.170 -0.000 0.000 0.292 426 I C 0.828 176.715 176.117 -0.383 0.000 1.046 426 I CA 0.149 61.134 61.300 -0.526 0.000 1.282 426 I CB 1.268 38.677 38.000 -0.985 0.000 1.409 426 I HN 0.716 nan 8.210 nan 0.000 0.484 427 T N 2.999 117.455 114.554 -0.163 0.000 2.934 427 T HA 0.780 5.130 4.350 -0.000 0.000 0.283 427 T C 0.129 174.753 174.700 -0.127 0.000 1.005 427 T CA -0.573 61.450 62.100 -0.129 0.000 1.041 427 T CB 1.969 70.768 68.868 -0.114 0.000 1.042 427 T HN 0.680 nan 8.240 nan 0.000 0.505 428 S N 0.430 116.029 115.700 -0.169 0.000 2.611 428 S HA 0.553 5.023 4.470 -0.000 0.000 0.268 428 S C -1.295 173.254 174.600 -0.085 0.000 1.156 428 S CA -1.247 56.798 58.200 -0.259 0.000 0.817 428 S CB 0.530 63.309 63.200 -0.702 0.000 1.122 428 S HN 1.190 nan 8.310 nan 0.000 0.466 429 Y N 0.529 120.779 120.300 -0.084 0.000 2.376 429 Y HA 0.834 5.383 4.550 -0.000 0.000 0.325 429 Y C -0.270 175.635 175.900 0.009 0.000 1.199 429 Y CA -1.220 56.893 58.100 0.022 0.000 1.206 429 Y CB 1.053 39.601 38.460 0.147 0.000 1.229 429 Y HN 0.955 nan 8.280 nan 0.000 0.480 430 M N 3.329 123.037 119.600 0.179 0.000 2.535 430 M HA 0.553 5.033 4.480 -0.000 0.000 0.314 430 M C -1.138 175.303 176.300 0.236 0.000 1.153 430 M CA -0.181 55.170 55.300 0.085 0.000 0.924 430 M CB 1.883 34.460 32.600 -0.039 0.000 1.710 430 M HN 1.010 nan 8.290 nan 0.000 0.451 431 T N 1.948 116.652 114.554 0.250 0.000 0.600 431 T HA -0.150 4.200 4.350 -0.000 0.000 0.767 431 T C -0.655 174.132 174.700 0.145 0.000 0.991 431 T CA 0.369 62.593 62.100 0.207 0.000 4.044 431 T CB -1.353 67.619 68.868 0.173 0.000 2.284 431 T HN 1.002 nan 8.240 nan 0.000 0.395 432 N N 1.874 120.441 118.700 -0.223 0.000 2.407 432 N HA 0.141 4.881 4.740 -0.000 0.000 0.250 432 N C 0.702 176.000 175.510 -0.353 0.000 1.236 432 N CA -0.162 52.551 53.050 -0.563 0.000 0.879 432 N CB 0.409 37.881 38.487 -1.691 0.000 1.088 432 N HN 0.411 nan 8.380 nan 0.000 0.450 433 R N 1.332 121.649 120.500 -0.306 0.000 2.538 433 R HA 0.050 4.390 4.340 -0.000 0.000 0.282 433 R C 1.240 177.487 176.300 -0.088 0.000 1.009 433 R CA 0.759 56.696 56.100 -0.271 0.000 1.063 433 R CB 0.108 30.081 30.300 -0.545 0.000 0.945 433 R HN 0.913 nan 8.270 nan 0.000 0.414 434 G N 2.193 110.976 108.800 -0.029 0.000 2.168 434 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.263 434 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.263 434 G C 0.415 175.359 174.900 0.073 0.000 0.977 434 G CA 0.145 45.257 45.100 0.019 0.000 0.659 434 G HN 0.556 nan 8.290 nan 0.000 0.533 435 F N -0.502 119.293 119.950 -0.257 0.000 2.187 435 F HA 0.347 4.874 4.527 -0.000 0.000 0.295 435 F C 1.166 176.585 175.800 -0.635 0.000 1.091 435 F CA 0.330 58.029 58.000 -0.502 0.000 1.308 435 F CB -0.073 38.540 39.000 -0.645 0.000 1.030 435 F HN 0.218 nan 8.300 nan 0.000 0.487 436 Y N -1.838 118.538 120.300 0.126 0.000 2.442 436 Y HA 0.548 5.098 4.550 -0.000 0.000 0.344 436 Y C 0.834 176.751 175.900 0.029 0.000 0.976 436 Y CA -1.278 56.856 58.100 0.057 0.000 1.040 436 Y CB 1.308 39.806 38.460 0.064 0.000 1.228 436 Y HN -0.130 nan 8.280 nan 0.000 0.451 437 A N 0.994 123.914 122.820 0.166 0.000 1.933 437 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 437 A C 1.260 178.892 177.584 0.079 0.000 1.175 437 A CA 2.162 54.252 52.037 0.088 0.000 0.628 437 A CB -0.222 18.814 19.000 0.059 0.000 0.814 437 A HN 0.802 nan 8.150 nan 0.000 0.444 438 D N -1.149 119.304 120.400 0.087 0.000 2.367 438 D HA 0.111 4.751 4.640 -0.000 0.000 0.207 438 D C -0.247 176.075 176.300 0.037 0.000 1.034 438 D CA 0.416 54.443 54.000 0.044 0.000 0.861 438 D CB 0.392 41.204 40.800 0.020 0.000 0.943 438 D HN 0.147 nan 8.370 nan 0.000 0.515 439 K N 0.960 121.408 120.400 0.081 0.000 2.572 439 K HA 0.390 4.710 4.320 -0.000 0.000 0.244 439 K C -0.246 176.423 176.600 0.115 0.000 0.965 439 K CA -0.651 55.675 56.287 0.066 0.000 0.943 439 K CB 1.810 34.315 32.500 0.009 0.000 1.154 439 K HN -0.005 nan 8.250 nan 0.000 0.447 440 Q N 0.410 120.244 119.800 0.056 0.000 2.256 440 Q HA 0.424 4.764 4.340 -0.000 0.000 0.232 440 Q C 0.108 176.135 176.000 0.046 0.000 0.965 440 Q CA -0.145 55.684 55.803 0.044 0.000 0.908 440 Q CB 0.989 29.728 28.738 0.001 0.000 1.209 440 Q HN 0.605 nan 8.270 nan 0.000 0.489 441 S N 0.627 116.359 115.700 0.052 0.000 2.546 441 S HA 0.228 4.698 4.470 -0.000 0.000 0.290 441 S C -0.029 174.577 174.600 0.010 0.000 1.290 441 S CA 0.025 58.280 58.200 0.093 0.000 1.069 441 S CB 0.148 63.390 63.200 0.070 0.000 0.846 441 S HN 0.562 nan 8.310 nan 0.000 0.495 442 T N 1.860 116.426 114.554 0.021 0.000 2.812 442 T HA 0.578 4.927 4.350 -0.000 0.000 0.294 442 T C -1.157 173.520 174.700 -0.039 0.000 1.159 442 T CA -0.843 61.166 62.100 -0.152 0.000 1.008 442 T CB 0.182 68.961 68.868 -0.148 0.000 1.289 442 T HN 0.225 nan 8.240 nan 0.000 0.514 443 F N 2.446 122.281 119.950 -0.193 0.000 2.571 443 F HA 0.480 5.007 4.527 -0.000 0.000 0.384 443 F C 1.310 177.006 175.800 -0.174 0.000 1.058 443 F CA -1.092 56.780 58.000 -0.214 0.000 1.200 443 F CB -0.730 38.081 39.000 -0.316 0.000 1.077 443 F HN 0.664 nan 8.300 nan 0.000 0.558 444 A N 6.292 129.111 122.820 -0.000 0.000 2.425 444 A HA 0.431 4.750 4.320 -0.000 0.000 0.242 444 A C -2.287 175.180 177.584 -0.195 0.000 1.077 444 A CA -1.430 50.481 52.037 -0.210 0.000 0.781 444 A CB -0.495 18.313 19.000 -0.320 0.000 1.020 444 A HN 0.480 nan 8.150 nan 0.000 0.494 445 P HA 0.071 nan 4.420 nan 0.000 0.261 445 P C -0.224 177.105 177.300 0.047 0.000 1.183 445 P CA 0.472 63.504 63.100 -0.114 0.000 0.761 445 P CB 0.395 32.039 31.700 -0.093 0.000 0.785 446 S N 2.917 118.670 115.700 0.088 0.000 2.600 446 S HA 0.629 5.099 4.470 -0.000 0.000 0.265 446 S C 0.124 174.905 174.600 0.301 0.000 1.325 446 S CA -0.048 58.207 58.200 0.092 0.000 1.002 446 S CB -0.105 63.082 63.200 -0.022 0.000 0.921 446 S HN 0.496 nan 8.310 nan 0.000 0.554 447 F N -1.650 118.354 119.950 0.091 0.000 2.789 447 F HA 0.697 5.224 4.527 -0.000 0.000 0.319 447 F C -1.743 174.075 175.800 0.031 0.000 1.168 447 F CA -1.510 56.538 58.000 0.080 0.000 0.934 447 F CB 0.735 39.805 39.000 0.117 0.000 1.375 447 F HN 0.257 nan 8.300 nan 0.000 0.480 448 L N 2.279 123.611 121.223 0.182 0.000 2.309 448 L HA 0.619 4.959 4.340 -0.000 0.000 0.282 448 L C -1.174 175.742 176.870 0.076 0.000 1.036 448 L CA -1.050 53.812 54.840 0.036 0.000 0.806 448 L CB 1.757 43.844 42.059 0.048 0.000 1.220 448 L HN 0.632 nan 8.230 nan 0.000 0.429 449 L N 4.080 125.280 121.223 -0.037 0.000 2.319 449 L HA 0.386 4.726 4.340 -0.000 0.000 0.281 449 L C -0.152 176.703 176.870 -0.024 0.000 1.005 449 L CA -0.026 54.809 54.840 -0.009 0.000 0.828 449 L CB 1.363 43.378 42.059 -0.073 0.000 1.227 449 L HN 0.533 nan 8.230 nan 0.000 0.415 450 N N 5.968 124.669 118.700 0.000 0.000 2.497 450 N HA 0.321 5.061 4.740 -0.000 0.000 0.271 450 N C -1.225 174.275 175.510 -0.017 0.000 1.142 450 N CA -0.087 52.958 53.050 -0.009 0.000 0.965 450 N CB 0.720 39.208 38.487 0.002 0.000 1.077 450 N HN 0.615 nan 8.380 nan 0.000 0.462 451 I N 1.709 122.253 120.570 -0.044 0.000 2.478 451 I HA 0.316 4.486 4.170 -0.000 0.000 0.287 451 I C -0.146 175.946 176.117 -0.041 0.000 1.042 451 I CA -0.737 60.507 61.300 -0.093 0.000 1.067 451 I CB 1.703 39.538 38.000 -0.275 0.000 1.233 451 I HN 0.459 nan 8.210 nan 0.000 0.431 452 K N 4.078 124.488 120.400 0.016 0.000 2.565 452 K HA 0.753 5.073 4.320 -0.000 0.000 0.249 452 K C 0.227 176.892 176.600 0.108 0.000 0.958 452 K CA -0.098 56.227 56.287 0.064 0.000 0.806 452 K CB 1.339 33.865 32.500 0.044 0.000 1.194 452 K HN 1.135 nan 8.250 nan 0.000 0.434 453 G N 1.248 110.140 108.800 0.153 0.000 2.596 453 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.304 453 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.304 453 G C 0.895 175.913 174.900 0.195 0.000 1.189 453 G CA 1.994 47.178 45.100 0.141 0.000 0.986 453 G HN 2.032 nan 8.290 nan 0.000 0.548 454 K N 0.137 120.612 120.400 0.124 0.000 2.576 454 K HA 0.664 4.984 4.320 -0.000 0.000 0.209 454 K C 0.312 176.973 176.600 0.103 0.000 1.049 454 K CA 0.736 57.096 56.287 0.121 0.000 1.140 454 K CB 0.510 33.044 32.500 0.055 0.000 0.871 454 K HN 0.800 nan 8.250 nan 0.000 0.479 455 K N 0.419 120.885 120.400 0.110 0.000 2.435 455 K HA 0.558 4.878 4.320 -0.000 0.000 0.251 455 K C -0.673 175.987 176.600 0.100 0.000 0.954 455 K CA -0.502 55.846 56.287 0.102 0.000 0.820 455 K CB 2.330 34.886 32.500 0.093 0.000 1.292 455 K HN 0.388 nan 8.250 nan 0.000 0.436 456 T N -2.168 112.468 114.554 0.137 0.000 2.896 456 T HA 0.738 5.088 4.350 -0.000 0.000 0.297 456 T C -0.955 173.826 174.700 0.135 0.000 1.108 456 T CA -0.873 61.297 62.100 0.117 0.000 1.004 456 T CB 1.588 70.531 68.868 0.126 0.000 1.159 456 T HN 0.569 nan 8.240 nan 0.000 0.499 457 S N 0.085 115.822 115.700 0.061 0.000 2.533 457 S HA 0.576 5.046 4.470 -0.000 0.000 0.271 457 S C -0.759 173.849 174.600 0.013 0.000 1.143 457 S CA -0.929 57.267 58.200 -0.007 0.000 0.891 457 S CB 1.013 64.174 63.200 -0.064 0.000 1.105 457 S HN 0.858 nan 8.310 nan 0.000 0.468 458 V N 2.505 122.423 119.914 0.008 0.000 2.585 458 V HA 0.152 4.272 4.120 -0.000 0.000 0.296 458 V C 0.296 176.403 176.094 0.022 0.000 1.035 458 V CA -0.336 62.002 62.300 0.064 0.000 1.084 458 V CB 1.009 32.852 31.823 0.033 0.000 0.953 458 V HN 0.774 nan 8.190 nan 0.000 0.483 459 V N 5.473 125.424 119.914 0.063 0.000 2.470 459 V HA 0.136 4.256 4.120 -0.000 0.000 0.276 459 V C 0.542 176.644 176.094 0.012 0.000 1.040 459 V CA -0.635 61.684 62.300 0.031 0.000 1.008 459 V CB 0.909 32.760 31.823 0.045 0.000 0.990 459 V HN 0.854 nan 8.190 nan 0.000 0.477 460 K N 4.623 125.012 120.400 -0.019 0.000 2.530 460 K HA -0.070 4.250 4.320 -0.000 0.000 0.280 460 K C 0.399 176.987 176.600 -0.021 0.000 1.004 460 K CA 0.589 56.855 56.287 -0.036 0.000 1.071 460 K CB -0.351 32.127 32.500 -0.037 0.000 0.876 460 K HN 0.746 nan 8.250 nan 0.000 0.487 461 D N 2.437 122.815 120.400 -0.037 0.000 2.704 461 D HA -0.172 4.468 4.640 -0.000 0.000 0.232 461 D C -0.544 175.766 176.300 0.017 0.000 1.183 461 D CA 1.497 55.485 54.000 -0.019 0.000 0.647 461 D CB -1.294 39.496 40.800 -0.017 0.000 1.013 461 D HN 0.546 nan 8.370 nan 0.000 0.415 462 S N -1.382 114.345 115.700 0.044 0.000 2.588 462 S HA 0.301 4.771 4.470 -0.000 0.000 0.245 462 S C 0.668 175.357 174.600 0.149 0.000 1.021 462 S CA -0.676 57.577 58.200 0.089 0.000 1.006 462 S CB 0.179 63.443 63.200 0.106 0.000 0.830 462 S HN 0.316 nan 8.310 nan 0.000 0.468 463 I N 2.402 123.055 120.570 0.138 0.000 2.598 463 I HA 0.173 4.343 4.170 -0.000 0.000 0.284 463 I C 0.276 176.488 176.117 0.157 0.000 1.140 463 I CA -0.000 61.424 61.300 0.206 0.000 1.420 463 I CB 0.554 38.672 38.000 0.197 0.000 1.387 463 I HN 0.266 nan 8.210 nan 0.000 0.553 464 L N 4.977 126.301 121.223 0.167 0.000 2.464 464 L HA 0.468 4.808 4.340 -0.000 0.000 0.264 464 L C 0.397 177.329 176.870 0.102 0.000 1.062 464 L CA -1.114 53.792 54.840 0.110 0.000 0.935 464 L CB 0.376 42.487 42.059 0.087 0.000 1.603 464 L HN 0.433 nan 8.230 nan 0.000 0.528 465 E N 0.607 120.858 120.200 0.084 0.000 2.392 465 E HA 0.075 4.425 4.350 -0.000 0.000 0.259 465 E C -0.779 175.873 176.600 0.086 0.000 1.108 465 E CA -0.127 56.325 56.400 0.087 0.000 0.916 465 E CB 0.378 30.136 29.700 0.096 0.000 0.989 465 E HN 0.335 nan 8.360 nan 0.000 0.432 466 Q N -0.112 119.741 119.800 0.089 0.000 2.255 466 Q HA 0.211 4.551 4.340 -0.000 0.000 0.280 466 Q C 0.789 176.870 176.000 0.134 0.000 1.068 466 Q CA 0.872 56.727 55.803 0.087 0.000 0.911 466 Q CB 0.205 28.999 28.738 0.094 0.000 1.157 466 Q HN 0.851 nan 8.270 nan 0.000 0.380 467 G N 2.535 111.313 108.800 -0.036 0.000 2.148 467 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.254 467 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.254 467 G C 0.101 174.906 174.900 -0.158 0.000 0.981 467 G CA 0.307 45.164 45.100 -0.405 0.000 0.670 467 G HN 0.616 nan 8.290 nan 0.000 0.528 468 Q N -0.359 119.450 119.800 0.015 0.000 2.311 468 Q HA 0.532 4.872 4.340 -0.000 0.000 0.272 468 Q C 1.473 177.461 176.000 -0.019 0.000 1.012 468 Q CA -0.275 55.571 55.803 0.071 0.000 0.891 468 Q CB 0.338 29.116 28.738 0.067 0.000 1.201 468 Q HN 0.437 nan 8.270 nan 0.000 0.391 469 L N 2.383 123.596 121.223 -0.015 0.000 2.408 469 L HA 0.172 4.512 4.340 -0.000 0.000 0.215 469 L C 0.829 177.641 176.870 -0.097 0.000 1.081 469 L CA 0.394 55.178 54.840 -0.092 0.000 0.840 469 L CB 0.371 42.335 42.059 -0.159 0.000 1.002 469 L HN 0.711 nan 8.230 nan 0.000 0.468 470 T N -5.023 109.488 114.554 -0.070 0.000 2.901 470 T HA 0.436 4.786 4.350 -0.000 0.000 0.293 470 T C 0.750 175.443 174.700 -0.011 0.000 1.084 470 T CA -0.647 61.426 62.100 -0.045 0.000 1.008 470 T CB 2.283 71.132 68.868 -0.032 0.000 1.170 470 T HN -0.255 nan 8.240 nan 0.000 0.509 471 V N 0.683 120.592 119.914 -0.009 0.000 2.302 471 V HA -0.031 4.089 4.120 -0.000 0.000 0.243 471 V C 1.642 177.746 176.094 0.016 0.000 1.036 471 V CA 0.920 63.222 62.300 0.003 0.000 1.020 471 V CB -0.996 30.826 31.823 -0.002 0.000 0.657 471 V HN 0.907 nan 8.190 nan 0.000 0.453 472 N N 0.643 119.354 118.700 0.019 0.000 2.412 472 N HA 0.411 5.151 4.740 -0.000 0.000 0.254 472 N C -0.032 175.503 175.510 0.041 0.000 1.232 472 N CA 0.632 53.699 53.050 0.028 0.000 0.880 472 N CB 0.726 39.234 38.487 0.034 0.000 1.076 472 N HN 0.716 nan 8.380 nan 0.000 0.458 473 K N 0.000 120.418 120.400 0.030 0.000 2.780 473 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 473 K CA 0.000 56.303 56.287 0.027 0.000 0.838 473 K CB 0.000 32.509 32.500 0.015 0.000 1.064 473 K HN 0.000 nan 8.250 nan 0.000 0.543