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 3brg_1_C DATA FIRST_RESID 53 DATA SEQUENCE PPKRLTREAM RNYLKERGDQ TVLILHAKVA QKSYGNEKRF FCPPPCVYLM DATA SEQUENCE GSGWKKKKEQ MERDGCSEQE SQPCAFIGIG NSDQEMQQLN LEGKNYCTAK DATA SEQUENCE TLYISDSDKR KHFMLSVKMF YGNSDDIGVF LSKRIKVISK PSKKKXXLKN DATA SEQUENCE ADLCIASGTK VALFNRLRSQ TVSTRYLHVE GGNFHASSQQ WGAFYIHLLD DATA SEQUENCE DDEXXXXXXT VRDGYIHYGQ TVKLVCSVTG MALPRLIIRK VDKQTALLDA DATA SEQUENCE DDPVSQLHKC AFYLKDTERM YLCLSQERII QFQATPCPKE QNKEMINDGA DATA SEQUENCE SWTIISTDKA EYTFYEGMGP VLAPVTPVPV VESLQLNGGG DVAMLELTGQ DATA SEQUENCE NFTPNLRVWF GDVEAETMYR CGESMLCVVP DISAFREGWR WVRQPVQVPV DATA SEQUENCE TLVRNDGVIY STSLTFTYTP EP 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 53 P HA 0.000 nan 4.420 nan 0.000 0.216 53 P C 0.000 177.296 177.300 -0.007 0.000 1.155 53 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 53 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 54 P HA 0.536 nan 4.420 nan 0.000 0.280 54 P C -0.801 176.496 177.300 -0.006 0.000 1.244 54 P CA -0.294 62.800 63.100 -0.011 0.000 0.784 54 P CB 0.619 32.312 31.700 -0.012 0.000 0.913 55 K N 1.808 122.203 120.400 -0.008 0.000 2.138 55 K HA 0.427 4.748 4.320 0.003 0.000 0.263 55 K C 0.247 176.850 176.600 0.006 0.000 0.965 55 K CA -0.562 55.725 56.287 0.001 0.000 0.868 55 K CB 1.235 33.734 32.500 -0.002 0.000 1.083 55 K HN 0.262 nan 8.250 nan 0.000 0.443 56 R N 1.213 121.730 120.500 0.028 0.000 2.643 56 R HA 0.119 4.460 4.340 0.003 0.000 0.270 56 R C -0.230 176.106 176.300 0.060 0.000 1.061 56 R CA -0.658 55.476 56.100 0.057 0.000 1.107 56 R CB 0.288 30.642 30.300 0.090 0.000 0.999 56 R HN 0.396 nan 8.270 nan 0.000 0.460 57 L N 2.835 124.093 121.223 0.058 0.000 2.513 57 L HA 0.022 4.363 4.340 0.003 0.000 0.272 57 L C 0.095 177.055 176.870 0.151 0.000 1.187 57 L CA 0.822 55.658 54.840 -0.006 0.000 0.895 57 L CB 0.629 42.535 42.059 -0.256 0.000 1.147 57 L HN 0.720 nan 8.230 nan 0.000 0.483 58 T N 1.680 116.293 114.554 0.099 0.000 2.918 58 T HA 0.373 4.725 4.350 0.003 0.000 0.283 58 T C 1.287 176.118 174.700 0.219 0.000 1.001 58 T CA -0.652 61.550 62.100 0.169 0.000 1.041 58 T CB 0.948 69.872 68.868 0.094 0.000 1.028 58 T HN 0.647 nan 8.240 nan 0.000 0.511 59 R N 0.232 120.902 120.500 0.283 0.000 2.120 59 R HA -0.095 4.246 4.340 0.003 0.000 0.234 59 R C 2.404 178.812 176.300 0.179 0.000 1.123 59 R CA 1.381 57.671 56.100 0.317 0.000 0.975 59 R CB -0.194 30.241 30.300 0.224 0.000 0.866 59 R HN 0.800 nan 8.270 nan 0.000 0.446 60 E N 0.728 120.997 120.200 0.115 0.000 2.072 60 E HA -0.158 4.194 4.350 0.003 0.000 0.191 60 E C 1.894 178.531 176.600 0.063 0.000 0.985 60 E CA 1.166 57.612 56.400 0.076 0.000 0.801 60 E CB 0.028 29.761 29.700 0.056 0.000 0.750 60 E HN 0.335 nan 8.360 nan 0.000 0.452 61 A N 0.887 123.737 122.820 0.050 0.000 1.930 61 A HA -0.184 4.137 4.320 0.003 0.000 0.217 61 A C 2.068 179.667 177.584 0.025 0.000 1.175 61 A CA 1.640 53.698 52.037 0.035 0.000 0.627 61 A CB -0.470 18.535 19.000 0.010 0.000 0.815 61 A HN 0.336 nan 8.150 nan 0.000 0.443 62 M N -0.027 119.555 119.600 -0.030 0.000 2.086 62 M HA -0.087 4.395 4.480 0.003 0.000 0.261 62 M C 2.026 178.376 176.300 0.084 0.000 1.067 62 M CA 1.639 56.908 55.300 -0.052 0.000 1.116 62 M CB -0.561 31.939 32.600 -0.167 0.000 1.348 62 M HN 0.377 nan 8.290 nan 0.000 0.407 63 R N -0.080 120.476 120.500 0.093 0.000 2.096 63 R HA -0.184 4.157 4.340 0.003 0.000 0.240 63 R C 2.056 178.379 176.300 0.039 0.000 1.139 63 R CA 2.269 58.415 56.100 0.077 0.000 0.952 63 R CB -0.832 29.513 30.300 0.075 0.000 0.854 63 R HN 0.633 nan 8.270 nan 0.000 0.436 64 N N -0.627 118.100 118.700 0.044 0.000 2.120 64 N HA -0.236 4.506 4.740 0.003 0.000 0.188 64 N C 1.718 177.217 175.510 -0.017 0.000 1.024 64 N CA 1.264 54.327 53.050 0.022 0.000 0.852 64 N CB -0.240 38.275 38.487 0.047 0.000 1.003 64 N HN 0.237 nan 8.380 nan 0.000 0.424 65 Y N 1.647 121.879 120.300 -0.114 0.000 2.145 65 Y HA -0.154 4.397 4.550 0.002 0.000 0.286 65 Y C 1.982 177.743 175.900 -0.231 0.000 1.145 65 Y CA 1.127 59.069 58.100 -0.263 0.000 1.148 65 Y CB -0.429 37.851 38.460 -0.301 0.000 0.981 65 Y HN -0.049 nan 8.280 nan 0.000 0.507 66 L N 1.267 122.348 121.223 -0.238 0.000 2.127 66 L HA -0.215 4.127 4.340 0.003 0.000 0.211 66 L C 2.493 179.196 176.870 -0.279 0.000 1.089 66 L CA 1.845 56.525 54.840 -0.267 0.000 0.757 66 L CB -1.191 40.858 42.059 -0.016 0.000 0.899 66 L HN 0.321 nan 8.230 nan 0.000 0.434 67 K N -0.660 119.616 120.400 -0.206 0.000 2.103 67 K HA -0.148 4.174 4.320 0.003 0.000 0.204 67 K C 1.709 178.190 176.600 -0.199 0.000 1.052 67 K CA 1.488 57.682 56.287 -0.154 0.000 0.945 67 K CB 0.232 32.678 32.500 -0.091 0.000 0.722 67 K HN 0.409 nan 8.250 nan 0.000 0.443 68 E N -0.555 119.477 120.200 -0.280 0.000 2.228 68 E HA 0.121 4.473 4.350 0.003 0.000 0.197 68 E C -0.169 176.205 176.600 -0.376 0.000 0.909 68 E CA -0.180 56.062 56.400 -0.263 0.000 0.911 68 E CB 0.430 30.016 29.700 -0.191 0.000 0.887 68 E HN 0.066 nan 8.360 nan 0.000 0.481 69 R N 0.300 120.385 120.500 -0.691 0.000 3.336 69 R HA -0.134 4.208 4.340 0.003 0.000 0.260 69 R C 0.018 176.102 176.300 -0.360 0.000 1.032 69 R CA 0.253 55.897 56.100 -0.760 0.000 0.693 69 R CB -1.731 28.223 30.300 -0.576 0.000 1.134 69 R HN 0.309 nan 8.270 nan 0.000 0.433 70 G N 0.896 109.519 108.800 -0.295 0.000 3.316 70 G HA2 0.040 4.002 3.960 0.003 0.000 0.255 70 G HA3 0.040 4.002 3.960 0.003 0.000 0.255 70 G C 0.100 175.035 174.900 0.058 0.000 0.880 70 G CA -0.459 44.602 45.100 -0.064 0.000 1.956 70 G HN 0.328 nan 8.290 nan 0.000 0.634 71 D N 0.461 120.864 120.400 0.006 0.000 2.378 71 D HA 0.050 4.691 4.640 0.003 0.000 0.238 71 D C 0.372 176.550 176.300 -0.204 0.000 1.180 71 D CA 0.767 54.779 54.000 0.020 0.000 0.895 71 D CB 1.189 41.995 40.800 0.009 0.000 1.192 71 D HN 0.287 nan 8.370 nan 0.000 0.438 72 Q N 0.341 119.802 119.800 -0.565 0.000 2.271 72 Q HA 0.355 4.696 4.340 0.003 0.000 0.258 72 Q C -0.656 174.897 176.000 -0.745 0.000 0.936 72 Q CA -0.292 54.879 55.803 -1.053 0.000 0.909 72 Q CB 1.799 29.373 28.738 -1.939 0.000 1.253 72 Q HN 0.263 nan 8.270 nan 0.000 0.440 73 T N 1.523 116.042 114.554 -0.058 0.000 2.841 73 T HA 0.467 4.818 4.350 0.003 0.000 0.283 73 T C -0.752 174.169 174.700 0.369 0.000 1.000 73 T CA -0.524 61.661 62.100 0.142 0.000 0.977 73 T CB 1.407 70.347 68.868 0.119 0.000 0.979 73 T HN 0.237 nan 8.240 nan 0.000 0.446 74 V N 4.596 124.682 119.914 0.286 0.000 2.384 74 V HA 0.492 4.613 4.120 0.003 0.000 0.287 74 V C -0.409 175.763 176.094 0.131 0.000 1.020 74 V CA -0.771 61.608 62.300 0.130 0.000 0.850 74 V CB 1.297 32.960 31.823 -0.266 0.000 0.987 74 V HN 0.690 nan 8.190 nan 0.000 0.436 75 L N 6.043 127.326 121.223 0.100 0.000 2.317 75 L HA 0.644 4.986 4.340 0.003 0.000 0.281 75 L C -0.680 176.269 176.870 0.131 0.000 1.024 75 L CA -0.550 54.341 54.840 0.084 0.000 0.810 75 L CB 1.998 44.076 42.059 0.032 0.000 1.240 75 L HN 0.479 nan 8.230 nan 0.000 0.427 76 I N 4.448 125.111 120.570 0.154 0.000 2.382 76 I HA 0.374 4.546 4.170 0.003 0.000 0.286 76 I C -0.556 175.706 176.117 0.243 0.000 1.002 76 I CA -0.329 61.101 61.300 0.216 0.000 1.135 76 I CB 1.555 39.717 38.000 0.270 0.000 1.288 76 I HN 0.346 nan 8.210 nan 0.000 0.448 77 L N 7.156 128.515 121.223 0.227 0.000 2.307 77 L HA 0.640 4.982 4.340 0.003 0.000 0.284 77 L C -0.385 176.770 176.870 0.475 0.000 1.023 77 L CA -0.620 54.327 54.840 0.179 0.000 0.810 77 L CB 1.190 43.170 42.059 -0.131 0.000 1.231 77 L HN 0.657 nan 8.230 nan 0.000 0.423 78 H N 1.596 120.904 119.070 0.396 0.000 3.037 78 H HA 0.572 5.130 4.556 0.002 0.000 0.336 78 H C -1.240 174.181 175.328 0.156 0.000 1.323 78 H CA -0.986 55.246 56.048 0.307 0.000 1.159 78 H CB 1.374 31.234 29.762 0.163 0.000 1.882 78 H HN 0.641 nan 8.280 nan 0.000 0.535 79 A N 1.420 124.271 122.820 0.051 0.000 2.425 79 A HA 0.158 4.480 4.320 0.003 0.000 0.242 79 A C 0.903 178.512 177.584 0.042 0.000 1.077 79 A CA -0.308 51.708 52.037 -0.034 0.000 0.781 79 A CB 0.308 19.269 19.000 -0.065 0.000 1.020 79 A HN 0.745 nan 8.150 nan 0.000 0.494 80 K N 0.147 120.539 120.400 -0.013 0.000 2.459 80 K HA 0.214 4.536 4.320 0.003 0.000 0.193 80 K C -0.411 176.171 176.600 -0.030 0.000 1.030 80 K CA 0.392 56.677 56.287 -0.003 0.000 1.026 80 K CB 0.128 32.620 32.500 -0.014 0.000 0.809 80 K HN 0.380 nan 8.250 nan 0.000 0.504 81 V N 0.318 120.211 119.914 -0.036 0.000 2.925 81 V HA 0.606 4.728 4.120 0.003 0.000 0.311 81 V C -1.562 174.488 176.094 -0.074 0.000 1.104 81 V CA -0.992 61.288 62.300 -0.034 0.000 0.954 81 V CB 2.029 33.863 31.823 0.018 0.000 1.022 81 V HN 0.100 nan 8.190 nan 0.000 0.427 82 A N 3.293 126.075 122.820 -0.063 0.000 2.422 82 A HA 0.729 5.050 4.320 0.003 0.000 0.302 82 A C -0.836 176.793 177.584 0.076 0.000 1.041 82 A CA -0.561 51.426 52.037 -0.083 0.000 0.708 82 A CB 1.674 20.435 19.000 -0.398 0.000 1.257 82 A HN 0.786 nan 8.150 nan 0.000 0.414 83 Q N 2.291 122.172 119.800 0.135 0.000 2.288 83 Q HA 0.283 4.625 4.340 0.003 0.000 0.258 83 Q C 0.174 176.253 176.000 0.130 0.000 0.957 83 Q CA -0.518 55.363 55.803 0.129 0.000 0.919 83 Q CB 0.691 29.511 28.738 0.137 0.000 1.185 83 Q HN 0.708 nan 8.270 nan 0.000 0.408 84 K N 1.997 122.416 120.400 0.031 0.000 2.319 84 K HA 0.190 4.512 4.320 0.003 0.000 0.265 84 K C -0.858 175.629 176.600 -0.190 0.000 1.000 84 K CA -0.263 55.975 56.287 -0.081 0.000 0.943 84 K CB 0.812 33.181 32.500 -0.218 0.000 0.950 84 K HN 0.387 nan 8.250 nan 0.000 0.485 85 S N 1.638 117.248 115.700 -0.150 0.000 2.480 85 S HA 0.275 4.747 4.470 0.003 0.000 0.286 85 S C -0.966 173.480 174.600 -0.257 0.000 1.180 85 S CA -0.649 57.466 58.200 -0.142 0.000 1.075 85 S CB 0.191 63.391 63.200 0.001 0.000 0.996 85 S HN 0.453 nan 8.310 nan 0.000 0.487 86 Y N 1.282 121.595 120.300 0.022 0.000 2.419 86 Y HA 0.568 5.120 4.550 0.003 0.000 0.328 86 Y C 1.391 177.291 175.900 -0.000 0.000 1.162 86 Y CA 0.450 58.559 58.100 0.016 0.000 1.174 86 Y CB 0.986 39.453 38.460 0.011 0.000 1.228 86 Y HN 0.982 nan 8.280 nan 0.000 0.473 87 G N 1.942 110.848 108.800 0.177 0.000 2.611 87 G HA2 -0.431 3.531 3.960 0.003 0.000 0.301 87 G HA3 -0.431 3.531 3.960 0.003 0.000 0.301 87 G C 0.492 175.420 174.900 0.046 0.000 1.233 87 G CA 0.840 45.993 45.100 0.088 0.000 0.993 87 G HN 0.732 nan 8.290 nan 0.000 0.553 88 N N 1.999 120.707 118.700 0.013 0.000 2.383 88 N HA 0.244 4.986 4.740 0.003 0.000 0.192 88 N C 0.680 176.137 175.510 -0.087 0.000 1.141 88 N CA 0.651 53.688 53.050 -0.022 0.000 0.851 88 N CB 0.264 38.737 38.487 -0.024 0.000 0.976 88 N HN 0.619 nan 8.380 nan 0.000 0.465 89 E N 0.818 120.968 120.200 -0.084 0.000 2.437 89 E HA 0.024 4.376 4.350 0.003 0.000 0.263 89 E C -0.310 176.082 176.600 -0.348 0.000 1.030 89 E CA 0.617 56.917 56.400 -0.166 0.000 0.934 89 E CB 0.529 30.177 29.700 -0.087 0.000 0.943 89 E HN 0.067 nan 8.360 nan 0.000 0.444 90 K N 3.327 123.408 120.400 -0.532 0.000 2.521 90 K HA 0.297 4.619 4.320 0.003 0.000 0.248 90 K C -0.864 175.257 176.600 -0.798 0.000 0.978 90 K CA -0.373 55.364 56.287 -0.916 0.000 0.947 90 K CB 1.386 33.175 32.500 -1.185 0.000 1.165 90 K HN 0.251 nan 8.250 nan 0.000 0.445 91 R N 3.432 123.670 120.500 -0.437 0.000 2.280 91 R HA 0.254 4.595 4.340 0.003 0.000 0.326 91 R C -0.458 175.792 176.300 -0.084 0.000 1.080 91 R CA -0.514 55.426 56.100 -0.266 0.000 1.002 91 R CB 0.292 30.556 30.300 -0.061 0.000 1.136 91 R HN 0.394 nan 8.270 nan 0.000 0.509 92 F N 2.596 122.556 119.950 0.016 0.000 2.563 92 F HA 0.082 4.610 4.527 0.002 0.000 0.363 92 F C 0.962 176.853 175.800 0.152 0.000 1.123 92 F CA -0.443 57.563 58.000 0.010 0.000 1.307 92 F CB 0.373 39.360 39.000 -0.022 0.000 1.115 92 F HN 0.321 nan 8.300 nan 0.000 0.592 93 F N 2.126 122.240 119.950 0.274 0.000 2.623 93 F HA 0.094 4.623 4.527 0.003 0.000 0.383 93 F C 0.652 176.478 175.800 0.043 0.000 1.077 93 F CA -0.406 57.684 58.000 0.149 0.000 1.268 93 F CB 0.209 39.302 39.000 0.156 0.000 1.053 93 F HN 0.348 nan 8.300 nan 0.000 0.571 94 C N 6.911 126.288 119.300 0.129 0.000 2.551 94 C HA 0.459 4.920 4.460 0.003 0.000 0.332 94 C C -2.210 172.619 174.990 -0.269 0.000 1.139 94 C CA -1.815 57.085 59.018 -0.197 0.000 1.328 94 C CB 1.341 28.802 27.740 -0.465 0.000 1.903 94 C HN 0.581 nan 8.230 nan 0.000 0.459 95 P HA 0.296 nan 4.420 nan 0.000 0.272 95 P C -2.797 174.238 177.300 -0.442 0.000 1.230 95 P CA -1.043 61.611 63.100 -0.744 0.000 0.788 95 P CB 0.180 30.831 31.700 -1.747 0.000 0.949 96 P HA 0.243 nan 4.420 nan 0.000 0.276 96 P C -2.538 174.936 177.300 0.290 0.000 1.235 96 P CA -1.756 61.391 63.100 0.078 0.000 0.772 96 P CB -0.882 30.858 31.700 0.067 0.000 0.871 97 P HA -0.029 nan 4.420 nan 0.000 0.265 97 P C -0.222 177.268 177.300 0.317 0.000 1.187 97 P CA 0.311 63.649 63.100 0.396 0.000 0.766 97 P CB 0.281 32.183 31.700 0.337 0.000 0.820 98 C N 4.408 123.893 119.300 0.307 0.000 2.408 98 C HA 0.493 4.954 4.460 0.003 0.000 0.321 98 C C -0.527 174.507 174.990 0.073 0.000 1.245 98 C CA -0.426 58.655 59.018 0.105 0.000 1.523 98 C CB 0.447 28.171 27.740 -0.026 0.000 2.178 98 C HN 0.303 nan 8.230 nan 0.000 0.488 99 V N 6.741 126.627 119.914 -0.046 0.000 2.370 99 V HA 0.403 4.525 4.120 0.003 0.000 0.279 99 V C -0.893 175.090 176.094 -0.185 0.000 1.029 99 V CA -0.283 61.989 62.300 -0.046 0.000 0.870 99 V CB 0.860 32.641 31.823 -0.071 0.000 0.984 99 V HN 0.816 nan 8.190 nan 0.000 0.451 100 Y N 4.446 124.697 120.300 -0.082 0.000 2.364 100 Y HA 0.577 5.128 4.550 0.003 0.000 0.340 100 Y C 0.090 175.900 175.900 -0.150 0.000 0.975 100 Y CA -0.796 57.246 58.100 -0.096 0.000 1.089 100 Y CB 1.825 40.218 38.460 -0.111 0.000 1.192 100 Y HN 0.431 nan 8.280 nan 0.000 0.454 101 L N 5.464 126.606 121.223 -0.134 0.000 2.255 101 L HA 0.421 4.763 4.340 0.003 0.000 0.289 101 L C -0.566 176.255 176.870 -0.081 0.000 1.046 101 L CA -0.347 54.270 54.840 -0.372 0.000 0.816 101 L CB 0.277 41.643 42.059 -1.155 0.000 1.197 101 L HN 0.516 nan 8.230 nan 0.000 0.427 102 M N 2.180 121.899 119.600 0.198 0.000 2.644 102 M HA 0.746 5.227 4.480 0.003 0.000 0.316 102 M C 0.437 176.927 176.300 0.316 0.000 1.200 102 M CA -0.565 54.855 55.300 0.200 0.000 0.944 102 M CB 1.667 34.330 32.600 0.104 0.000 1.691 102 M HN 0.667 nan 8.290 nan 0.000 0.471 103 G N 0.912 109.829 108.800 0.195 0.000 2.662 103 G HA2 -0.113 3.848 3.960 0.003 0.000 0.686 103 G HA3 -0.113 3.848 3.960 0.003 0.000 0.686 103 G C 0.136 175.128 174.900 0.154 0.000 1.271 103 G CA -0.099 45.077 45.100 0.127 0.000 0.816 103 G HN 0.955 nan 8.290 nan 0.000 0.608 104 S N -0.516 115.226 115.700 0.069 0.000 2.562 104 S HA 0.243 4.714 4.470 0.003 0.000 0.221 104 S C 2.331 176.965 174.600 0.057 0.000 0.975 104 S CA 1.363 59.604 58.200 0.069 0.000 0.918 104 S CB 0.400 63.617 63.200 0.029 0.000 0.772 104 S HN 2.069 nan 8.310 nan 0.000 0.531 105 G N 0.461 109.252 108.800 -0.015 0.000 2.471 105 G HA2 -0.070 3.892 3.960 0.003 0.000 0.219 105 G HA3 -0.070 3.892 3.960 0.003 0.000 0.219 105 G C 0.937 175.746 174.900 -0.151 0.000 1.125 105 G CA 0.248 45.287 45.100 -0.101 0.000 0.775 105 G HN 0.643 nan 8.290 nan 0.000 0.548 106 W N 0.659 121.979 121.300 0.033 0.000 2.355 106 W HA 0.056 4.718 4.660 0.002 0.000 0.309 106 W C 2.679 179.229 176.519 0.052 0.000 1.206 106 W CA 1.232 58.614 57.345 0.061 0.000 1.284 106 W CB -0.002 29.488 29.460 0.050 0.000 1.145 106 W HN 0.126 nan 8.180 nan 0.000 0.502 107 K N 1.101 121.646 120.400 0.240 0.000 2.026 107 K HA -0.191 4.130 4.320 0.003 0.000 0.208 107 K C 1.862 178.513 176.600 0.085 0.000 1.048 107 K CA 1.685 58.056 56.287 0.141 0.000 0.929 107 K CB -0.174 32.389 32.500 0.105 0.000 0.713 107 K HN 0.004 nan 8.250 nan 0.000 0.439 108 K N 0.553 120.988 120.400 0.059 0.000 2.032 108 K HA -0.207 4.115 4.320 0.003 0.000 0.209 108 K C 2.184 178.783 176.600 -0.001 0.000 1.048 108 K CA 1.609 57.912 56.287 0.027 0.000 0.927 108 K CB -0.173 32.344 32.500 0.028 0.000 0.712 108 K HN -0.019 nan 8.250 nan 0.000 0.441 109 K N 2.156 122.548 120.400 -0.013 0.000 2.063 109 K HA -0.189 4.132 4.320 0.003 0.000 0.208 109 K C 1.967 178.539 176.600 -0.046 0.000 1.048 109 K CA 1.691 57.947 56.287 -0.053 0.000 0.928 109 K CB -0.142 32.333 32.500 -0.041 0.000 0.713 109 K HN 0.052 nan 8.250 nan 0.000 0.442 110 K N 0.566 120.987 120.400 0.034 0.000 2.026 110 K HA -0.187 4.134 4.320 0.003 0.000 0.208 110 K C 1.766 178.368 176.600 0.003 0.000 1.048 110 K CA 1.923 58.230 56.287 0.034 0.000 0.929 110 K CB -0.125 32.434 32.500 0.098 0.000 0.713 110 K HN 0.286 nan 8.250 nan 0.000 0.439 111 E N 0.477 120.683 120.200 0.010 0.000 2.110 111 E HA -0.224 4.128 4.350 0.003 0.000 0.193 111 E C 2.233 178.823 176.600 -0.018 0.000 0.988 111 E CA 1.008 57.408 56.400 0.001 0.000 0.804 111 E CB -0.045 29.660 29.700 0.009 0.000 0.745 111 E HN 0.371 nan 8.360 nan 0.000 0.458 112 Q N 1.001 120.782 119.800 -0.033 0.000 2.050 112 Q HA -0.195 4.147 4.340 0.003 0.000 0.202 112 Q C 2.128 178.093 176.000 -0.058 0.000 0.980 112 Q CA 1.531 57.306 55.803 -0.048 0.000 0.840 112 Q CB -0.130 28.569 28.738 -0.065 0.000 0.898 112 Q HN 0.350 nan 8.270 nan 0.000 0.424 113 M N 0.285 119.836 119.600 -0.083 0.000 2.117 113 M HA -0.175 4.307 4.480 0.003 0.000 0.262 113 M C 1.961 178.231 176.300 -0.049 0.000 1.065 113 M CA 1.786 57.032 55.300 -0.091 0.000 1.114 113 M CB -0.164 32.344 32.600 -0.152 0.000 1.361 113 M HN 0.224 nan 8.290 nan 0.000 0.408 114 E N -0.436 119.744 120.200 -0.032 0.000 2.107 114 E HA -0.188 4.164 4.350 0.003 0.000 0.191 114 E C 1.987 178.579 176.600 -0.013 0.000 0.982 114 E CA 0.702 57.093 56.400 -0.015 0.000 0.809 114 E CB -0.112 29.585 29.700 -0.004 0.000 0.756 114 E HN 0.253 nan 8.360 nan 0.000 0.459 115 R N 1.713 122.203 120.500 -0.016 0.000 2.096 115 R HA -0.135 4.207 4.340 0.003 0.000 0.235 115 R C 1.077 177.368 176.300 -0.015 0.000 1.127 115 R CA 1.585 57.677 56.100 -0.014 0.000 0.968 115 R CB -0.255 30.036 30.300 -0.014 0.000 0.861 115 R HN 0.022 nan 8.270 nan 0.000 0.440 116 D N -1.224 119.163 120.400 -0.022 0.000 2.363 116 D HA 0.133 4.774 4.640 0.003 0.000 0.226 116 D C 0.780 177.071 176.300 -0.016 0.000 1.020 116 D CA 1.189 55.176 54.000 -0.021 0.000 0.892 116 D CB 0.436 41.217 40.800 -0.031 0.000 0.900 116 D HN 0.531 nan 8.370 nan 0.000 0.531 117 G N -0.562 108.231 108.800 -0.013 0.000 2.192 117 G HA2 -0.240 3.722 3.960 0.003 0.000 0.193 117 G HA3 -0.240 3.722 3.960 0.003 0.000 0.193 117 G C 0.462 175.361 174.900 -0.003 0.000 0.999 117 G CA -0.204 44.892 45.100 -0.006 0.000 0.659 117 G HN 0.346 nan 8.290 nan 0.000 0.503 118 C N 2.679 121.975 119.300 -0.006 0.000 2.644 118 C HA 0.628 5.089 4.460 0.003 0.000 0.417 118 C C 1.770 176.765 174.990 0.008 0.000 1.304 118 C CA 0.341 59.360 59.018 0.002 0.000 2.035 118 C CB 0.478 28.213 27.740 -0.007 0.000 2.673 118 C HN 0.968 nan 8.230 nan 0.000 0.602 119 S N 2.375 118.085 115.700 0.017 0.000 2.641 119 S HA 0.129 4.601 4.470 0.003 0.000 0.261 119 S C 0.869 175.484 174.600 0.024 0.000 1.257 119 S CA -0.210 58.002 58.200 0.019 0.000 0.983 119 S CB 0.413 63.626 63.200 0.022 0.000 0.990 119 S HN 0.780 nan 8.310 nan 0.000 0.572 120 E N 0.441 120.654 120.200 0.022 0.000 2.077 120 E HA -0.238 4.114 4.350 0.003 0.000 0.193 120 E C 2.206 178.828 176.600 0.037 0.000 0.989 120 E CA 1.568 57.984 56.400 0.026 0.000 0.800 120 E CB -0.269 29.441 29.700 0.017 0.000 0.746 120 E HN 0.834 nan 8.360 nan 0.000 0.452 121 Q N 1.501 121.322 119.800 0.036 0.000 2.167 121 Q HA -0.174 4.168 4.340 0.003 0.000 0.202 121 Q C 1.391 177.438 176.000 0.078 0.000 0.970 121 Q CA 1.731 57.564 55.803 0.049 0.000 0.855 121 Q CB -0.235 28.528 28.738 0.042 0.000 0.911 121 Q HN 0.302 nan 8.270 nan 0.000 0.438 122 E N 0.456 120.701 120.200 0.075 0.000 2.208 122 E HA -0.092 4.259 4.350 0.003 0.000 0.193 122 E C 1.710 178.381 176.600 0.119 0.000 0.988 122 E CA 1.198 57.656 56.400 0.098 0.000 0.828 122 E CB 0.029 29.770 29.700 0.067 0.000 0.763 122 E HN 0.646 nan 8.360 nan 0.000 0.478 123 S N 0.198 115.951 115.700 0.088 0.000 2.528 123 S HA -0.045 4.426 4.470 0.003 0.000 0.219 123 S C 1.013 175.733 174.600 0.201 0.000 0.985 123 S CA -0.263 57.988 58.200 0.085 0.000 0.914 123 S CB 0.142 63.359 63.200 0.029 0.000 0.776 123 S HN -0.000 nan 8.310 nan 0.000 0.526 124 Q N 3.630 123.527 119.800 0.162 0.000 2.271 124 Q HA 0.326 4.668 4.340 0.003 0.000 0.273 124 Q C -2.860 173.228 176.000 0.147 0.000 1.051 124 Q CA -1.968 53.909 55.803 0.123 0.000 0.901 124 Q CB 0.317 29.079 28.738 0.040 0.000 1.174 124 Q HN 0.182 nan 8.270 nan 0.000 0.385 125 P HA 0.093 nan 4.420 nan 0.000 0.271 125 P C -0.974 176.176 177.300 -0.251 0.000 1.216 125 P CA -0.229 62.828 63.100 -0.073 0.000 0.771 125 P CB 0.742 32.356 31.700 -0.143 0.000 0.864 126 C N 2.940 121.976 119.300 -0.441 0.000 2.614 126 C HA 0.916 5.377 4.460 0.003 0.000 0.320 126 C C 0.081 174.713 174.990 -0.597 0.000 1.200 126 C CA -0.310 58.360 59.018 -0.580 0.000 1.700 126 C CB 1.323 28.559 27.740 -0.839 0.000 2.275 126 C HN 0.615 nan 8.230 nan 0.000 0.492 127 A N 1.511 124.100 122.820 -0.386 0.000 2.455 127 A HA 0.904 5.225 4.320 0.003 0.000 0.300 127 A C -1.476 176.041 177.584 -0.111 0.000 1.040 127 A CA -0.235 51.704 52.037 -0.163 0.000 0.697 127 A CB 0.731 19.633 19.000 -0.165 0.000 1.265 127 A HN 0.635 nan 8.150 nan 0.000 0.407 128 F N 0.833 120.800 119.950 0.028 0.000 2.546 128 F HA 0.747 5.276 4.527 0.002 0.000 0.320 128 F C -0.007 175.829 175.800 0.059 0.000 1.076 128 F CA -0.741 57.296 58.000 0.062 0.000 0.928 128 F CB 2.174 41.251 39.000 0.127 0.000 1.189 128 F HN 0.551 nan 8.300 nan 0.000 0.465 129 I N 1.092 121.772 120.570 0.183 0.000 2.647 129 I HA 0.861 5.033 4.170 0.003 0.000 0.295 129 I C -0.550 175.640 176.117 0.122 0.000 1.078 129 I CA -0.113 61.270 61.300 0.139 0.000 1.048 129 I CB 1.839 39.894 38.000 0.091 0.000 1.239 129 I HN 0.666 nan 8.210 nan 0.000 0.421 130 G N 5.328 114.198 108.800 0.117 0.000 2.749 130 G HA2 0.390 4.352 3.960 0.003 0.000 0.300 130 G HA3 0.390 4.352 3.960 0.003 0.000 0.300 130 G C -0.569 174.394 174.900 0.105 0.000 1.352 130 G CA -0.603 44.541 45.100 0.075 0.000 0.789 130 G HN 0.773 nan 8.290 nan 0.000 0.509 131 I N -2.315 118.285 120.570 0.049 0.000 3.856 131 I HA 0.584 4.756 4.170 0.003 0.000 0.333 131 I C 1.018 177.174 176.117 0.065 0.000 1.525 131 I CA 0.146 61.492 61.300 0.076 0.000 1.173 131 I CB 0.351 38.260 38.000 -0.153 0.000 1.175 131 I HN 1.201 nan 8.210 nan 0.000 0.424 132 G N 1.642 110.486 108.800 0.072 0.000 2.134 132 G HA2 -0.243 3.718 3.960 0.003 0.000 0.209 132 G HA3 -0.243 3.718 3.960 0.003 0.000 0.209 132 G C -0.253 174.668 174.900 0.035 0.000 0.993 132 G CA 0.205 45.353 45.100 0.080 0.000 0.669 132 G HN 0.718 nan 8.290 nan 0.000 0.519 133 N N -1.291 117.412 118.700 0.005 0.000 3.427 133 N HA 0.624 5.365 4.740 0.003 0.000 0.364 133 N C 0.271 175.773 175.510 -0.014 0.000 1.538 133 N CA -0.356 52.689 53.050 -0.009 0.000 0.662 133 N CB 0.402 38.874 38.487 -0.024 0.000 1.881 133 N HN 0.042 nan 8.380 nan 0.000 0.634 134 S N -0.519 115.168 115.700 -0.022 0.000 2.580 134 S HA 0.075 4.547 4.470 0.003 0.000 0.261 134 S C -0.818 173.764 174.600 -0.030 0.000 1.366 134 S CA 0.218 58.403 58.200 -0.026 0.000 0.996 134 S CB -0.070 63.114 63.200 -0.028 0.000 0.902 134 S HN 0.547 nan 8.310 nan 0.000 0.566 135 D N 0.043 120.426 120.400 -0.029 0.000 2.855 135 D HA 0.268 4.910 4.640 0.003 0.000 0.231 135 D C -0.465 175.818 176.300 -0.028 0.000 1.225 135 D CA -0.660 53.322 54.000 -0.030 0.000 1.074 135 D CB -0.014 40.768 40.800 -0.030 0.000 1.235 135 D HN 0.281 nan 8.370 nan 0.000 0.635 136 Q N 0.594 120.370 119.800 -0.040 0.000 2.600 136 Q HA -0.015 4.327 4.340 0.003 0.000 0.276 136 Q C -0.236 175.765 176.000 0.001 0.000 1.006 136 Q CA 0.259 56.041 55.803 -0.036 0.000 0.942 136 Q CB -0.200 28.486 28.738 -0.087 0.000 1.383 136 Q HN 0.466 nan 8.270 nan 0.000 0.414 137 E N 0.277 120.478 120.200 0.000 0.000 2.365 137 E HA 0.053 4.405 4.350 0.003 0.000 0.188 137 E C -0.170 176.445 176.600 0.025 0.000 1.102 137 E CA -0.137 56.265 56.400 0.002 0.000 0.927 137 E CB 0.260 29.941 29.700 -0.032 0.000 1.073 137 E HN 0.389 nan 8.360 nan 0.000 0.467 138 M N 1.355 120.999 119.600 0.074 0.000 2.235 138 M HA 0.140 4.622 4.480 0.003 0.000 0.351 138 M C -0.093 176.352 176.300 0.242 0.000 1.178 138 M CA 0.256 55.648 55.300 0.154 0.000 1.143 138 M CB 1.357 34.078 32.600 0.201 0.000 1.530 138 M HN -0.074 nan 8.290 nan 0.000 0.461 139 Q N 2.056 121.952 119.800 0.161 0.000 2.256 139 Q HA 0.288 4.629 4.340 0.003 0.000 0.257 139 Q C -0.755 175.179 176.000 -0.110 0.000 0.936 139 Q CA -0.571 55.267 55.803 0.058 0.000 0.903 139 Q CB 1.997 30.720 28.738 -0.025 0.000 1.263 139 Q HN 0.541 nan 8.270 nan 0.000 0.440 140 Q N 2.543 122.126 119.800 -0.362 0.000 2.332 140 Q HA 0.262 4.604 4.340 0.003 0.000 0.263 140 Q C -1.249 174.435 176.000 -0.527 0.000 0.979 140 Q CA -0.045 55.183 55.803 -0.958 0.000 0.885 140 Q CB 0.582 28.844 28.738 -0.794 0.000 1.218 140 Q HN 0.534 nan 8.270 nan 0.000 0.405 141 L N 3.319 124.228 121.223 -0.523 0.000 2.325 141 L HA 0.412 4.753 4.340 0.003 0.000 0.278 141 L C -0.183 176.494 176.870 -0.322 0.000 1.023 141 L CA -0.975 53.668 54.840 -0.329 0.000 0.811 141 L CB 1.502 43.409 42.059 -0.254 0.000 1.249 141 L HN 0.622 nan 8.230 nan 0.000 0.431 142 N N 2.376 120.916 118.700 -0.266 0.000 2.426 142 N HA 0.330 5.071 4.740 0.003 0.000 0.257 142 N C -0.071 175.274 175.510 -0.273 0.000 1.002 142 N CA -0.191 52.711 53.050 -0.245 0.000 0.942 142 N CB 1.181 39.548 38.487 -0.200 0.000 1.112 142 N HN 0.558 nan 8.380 nan 0.000 0.499 143 L N 1.656 122.717 121.223 -0.270 0.000 2.693 143 L HA 0.291 4.632 4.340 0.003 0.000 0.235 143 L C 0.292 177.013 176.870 -0.248 0.000 1.127 143 L CA -0.048 54.614 54.840 -0.297 0.000 0.914 143 L CB 0.025 41.894 42.059 -0.316 0.000 1.193 143 L HN 0.415 nan 8.230 nan 0.000 0.502 144 E N 0.936 121.018 120.200 -0.197 0.000 2.415 144 E HA 0.175 4.527 4.350 0.003 0.000 0.260 144 E C 1.153 177.662 176.600 -0.151 0.000 1.016 144 E CA 0.720 57.033 56.400 -0.145 0.000 0.924 144 E CB 0.491 30.125 29.700 -0.109 0.000 0.961 144 E HN 0.342 nan 8.360 nan 0.000 0.459 145 G N 3.660 112.385 108.800 -0.125 0.000 2.267 145 G HA2 -0.340 3.621 3.960 0.003 0.000 0.257 145 G HA3 -0.340 3.621 3.960 0.003 0.000 0.257 145 G C 0.317 175.131 174.900 -0.143 0.000 0.998 145 G CA 0.432 45.466 45.100 -0.110 0.000 0.620 145 G HN 0.451 nan 8.290 nan 0.000 0.529 146 K N -0.179 120.086 120.400 -0.225 0.000 2.156 146 K HA 0.515 4.836 4.320 0.003 0.000 0.250 146 K C 0.954 177.395 176.600 -0.265 0.000 0.955 146 K CA -0.504 55.594 56.287 -0.315 0.000 0.855 146 K CB 1.040 33.167 32.500 -0.621 0.000 1.101 146 K HN 0.028 nan 8.250 nan 0.000 0.434 147 N N 1.001 119.612 118.700 -0.150 0.000 2.364 147 N HA -0.111 4.630 4.740 0.003 0.000 0.183 147 N C -0.755 174.670 175.510 -0.142 0.000 1.022 147 N CA 1.205 54.222 53.050 -0.056 0.000 0.883 147 N CB 0.078 38.687 38.487 0.202 0.000 0.965 147 N HN 0.491 nan 8.380 nan 0.000 0.438 148 Y N -3.705 116.371 120.300 -0.372 0.000 2.656 148 Y HA 0.574 5.126 4.550 0.003 0.000 0.334 148 Y C -1.299 174.335 175.900 -0.444 0.000 1.179 148 Y CA -1.749 56.002 58.100 -0.581 0.000 1.050 148 Y CB 0.526 38.302 38.460 -1.141 0.000 1.308 148 Y HN -0.144 nan 8.280 nan 0.000 0.456 149 C N 2.188 121.294 119.300 -0.324 0.000 2.880 149 C HA 0.781 5.243 4.460 0.003 0.000 0.320 149 C C -0.395 174.528 174.990 -0.111 0.000 1.176 149 C CA 0.282 59.145 59.018 -0.258 0.000 1.390 149 C CB 1.152 28.726 27.740 -0.276 0.000 1.846 149 C HN 1.160 nan 8.230 nan 0.000 0.478 150 T N 2.148 116.677 114.554 -0.040 0.000 2.909 150 T HA 0.686 5.038 4.350 0.003 0.000 0.286 150 T C -0.027 174.663 174.700 -0.017 0.000 1.002 150 T CA -0.287 61.823 62.100 0.016 0.000 1.074 150 T CB 1.532 70.445 68.868 0.074 0.000 0.984 150 T HN 1.382 nan 8.240 nan 0.000 0.495 151 A N 2.281 125.114 122.820 0.022 0.000 2.444 151 A HA 0.408 4.730 4.320 0.003 0.000 0.332 151 A C 1.028 178.588 177.584 -0.040 0.000 1.430 151 A CA -0.859 51.168 52.037 -0.017 0.000 0.975 151 A CB -0.011 19.008 19.000 0.033 0.000 1.147 151 A HN 0.939 nan 8.150 nan 0.000 0.524 152 K N 0.711 121.040 120.400 -0.120 0.000 2.400 152 K HA -0.002 4.320 4.320 0.003 0.000 0.194 152 K C 0.644 176.966 176.600 -0.463 0.000 1.033 152 K CA 1.337 57.514 56.287 -0.183 0.000 1.021 152 K CB 0.325 32.730 32.500 -0.158 0.000 0.808 152 K HN 0.735 nan 8.250 nan 0.000 0.505 153 T N -1.368 112.874 114.554 -0.520 0.000 3.415 153 T HA 0.360 4.712 4.350 0.003 0.000 0.282 153 T C -0.021 174.493 174.700 -0.309 0.000 1.007 153 T CA -0.557 60.992 62.100 -0.918 0.000 0.958 153 T CB -0.262 68.178 68.868 -0.713 0.000 1.171 153 T HN -0.128 nan 8.240 nan 0.000 0.500 154 L N 2.666 123.740 121.223 -0.249 0.000 2.334 154 L HA 0.727 5.069 4.340 0.003 0.000 0.277 154 L C -0.290 176.217 176.870 -0.605 0.000 1.075 154 L CA -1.390 53.206 54.840 -0.406 0.000 0.804 154 L CB 0.798 42.538 42.059 -0.532 0.000 1.174 154 L HN 0.534 nan 8.230 nan 0.000 0.438 155 Y N 1.319 121.194 120.300 -0.709 0.000 2.670 155 Y HA 0.747 5.299 4.550 0.003 0.000 0.334 155 Y C -1.343 174.399 175.900 -0.264 0.000 1.185 155 Y CA -1.336 56.458 58.100 -0.510 0.000 1.053 155 Y CB 1.638 40.015 38.460 -0.138 0.000 1.298 155 Y HN 0.382 nan 8.280 nan 0.000 0.459 156 I N 2.545 123.147 120.570 0.054 0.000 2.478 156 I HA 0.416 4.587 4.170 0.003 0.000 0.287 156 I C -0.617 175.506 176.117 0.010 0.000 1.042 156 I CA -0.498 60.754 61.300 -0.080 0.000 1.067 156 I CB 1.645 39.601 38.000 -0.074 0.000 1.233 156 I HN 0.871 nan 8.210 nan 0.000 0.431 157 S N 4.473 120.154 115.700 -0.032 0.000 2.585 157 S HA 0.059 4.530 4.470 0.003 0.000 0.273 157 S C 1.171 175.737 174.600 -0.056 0.000 1.339 157 S CA -0.010 58.199 58.200 0.016 0.000 1.028 157 S CB 0.827 64.057 63.200 0.051 0.000 0.906 157 S HN 0.784 nan 8.310 nan 0.000 0.528 158 D N 2.111 122.461 120.400 -0.083 0.000 2.350 158 D HA -0.117 4.524 4.640 0.003 0.000 0.216 158 D C 1.776 178.074 176.300 -0.002 0.000 0.968 158 D CA 1.179 55.134 54.000 -0.075 0.000 0.894 158 D CB -0.672 40.093 40.800 -0.059 0.000 0.909 158 D HN 0.515 nan 8.370 nan 0.000 0.520 159 S N -0.481 115.221 115.700 0.003 0.000 2.447 159 S HA -0.153 4.319 4.470 0.003 0.000 0.233 159 S C 0.792 175.382 174.600 -0.016 0.000 1.006 159 S CA 0.138 58.341 58.200 0.005 0.000 0.957 159 S CB -0.358 62.847 63.200 0.008 0.000 0.773 159 S HN 0.123 nan 8.310 nan 0.000 0.507 160 D N 1.507 121.883 120.400 -0.040 0.000 2.383 160 D HA 0.163 4.805 4.640 0.003 0.000 0.252 160 D C 0.401 176.679 176.300 -0.036 0.000 1.166 160 D CA -0.017 53.948 54.000 -0.057 0.000 0.879 160 D CB 0.941 41.678 40.800 -0.105 0.000 1.164 160 D HN 0.086 nan 8.370 nan 0.000 0.462 161 K N 2.939 123.322 120.400 -0.029 0.000 2.358 161 K HA 0.111 4.433 4.320 0.003 0.000 0.197 161 K C 0.539 177.127 176.600 -0.019 0.000 1.025 161 K CA -0.192 56.088 56.287 -0.012 0.000 1.104 161 K CB 0.405 32.902 32.500 -0.005 0.000 0.855 161 K HN 0.316 nan 8.250 nan 0.000 0.531 162 R N 1.404 121.881 120.500 -0.039 0.000 2.570 162 R HA 0.028 4.369 4.340 0.003 0.000 0.277 162 R C 1.020 177.307 176.300 -0.022 0.000 1.039 162 R CA 0.139 56.199 56.100 -0.067 0.000 1.065 162 R CB 0.483 30.744 30.300 -0.065 0.000 0.964 162 R HN -0.213 nan 8.270 nan 0.000 0.428 163 K N 2.459 122.824 120.400 -0.058 0.000 2.361 163 K HA 0.031 4.352 4.320 0.003 0.000 0.196 163 K C 0.471 177.170 176.600 0.165 0.000 1.039 163 K CA 0.878 57.204 56.287 0.066 0.000 1.001 163 K CB 0.061 32.632 32.500 0.118 0.000 0.795 163 K HN 0.713 nan 8.250 nan 0.000 0.495 164 H N -1.840 117.312 119.070 0.137 0.000 3.037 164 H HA 0.458 5.016 4.556 0.003 0.000 0.355 164 H C -0.829 174.632 175.328 0.220 0.000 1.263 164 H CA -1.170 54.946 56.048 0.114 0.000 1.129 164 H CB 1.012 30.785 29.762 0.019 0.000 1.861 164 H HN -0.108 nan 8.280 nan 0.000 0.546 165 F N -0.299 119.712 119.950 0.102 0.000 2.741 165 F HA 0.706 5.235 4.527 0.003 0.000 0.313 165 F C -1.851 173.982 175.800 0.054 0.000 1.153 165 F CA -1.318 56.711 58.000 0.048 0.000 0.931 165 F CB 1.869 40.874 39.000 0.009 0.000 1.335 165 F HN 0.464 nan 8.300 nan 0.000 0.460 166 M N 2.473 122.154 119.600 0.135 0.000 2.528 166 M HA 0.518 4.999 4.480 0.003 0.000 0.321 166 M C -1.144 175.273 176.300 0.196 0.000 1.153 166 M CA -0.824 54.487 55.300 0.018 0.000 0.951 166 M CB 2.375 35.005 32.600 0.049 0.000 1.705 166 M HN 0.560 nan 8.290 nan 0.000 0.451 167 L N 1.157 122.434 121.223 0.089 0.000 2.426 167 L HA 0.262 4.603 4.340 0.003 0.000 0.271 167 L C 0.348 177.302 176.870 0.140 0.000 1.169 167 L CA -0.046 54.897 54.840 0.172 0.000 0.836 167 L CB 0.996 43.124 42.059 0.115 0.000 1.112 167 L HN 0.627 nan 8.230 nan 0.000 0.465 168 S N 2.318 118.108 115.700 0.149 0.000 2.456 168 S HA 0.564 5.035 4.470 0.003 0.000 0.316 168 S C -0.650 174.042 174.600 0.153 0.000 1.089 168 S CA -0.620 57.658 58.200 0.130 0.000 1.101 168 S CB 1.114 64.373 63.200 0.098 0.000 0.995 168 S HN 0.283 nan 8.310 nan 0.000 0.468 169 V N 6.416 126.442 119.914 0.187 0.000 2.357 169 V HA 0.462 4.584 4.120 0.003 0.000 0.284 169 V C 0.110 176.359 176.094 0.257 0.000 1.018 169 V CA -0.740 61.690 62.300 0.217 0.000 0.841 169 V CB 1.372 33.328 31.823 0.222 0.000 0.991 169 V HN 0.800 nan 8.190 nan 0.000 0.437 170 K N 6.072 126.623 120.400 0.252 0.000 2.240 170 K HA 0.692 5.013 4.320 0.003 0.000 0.271 170 K C -0.873 175.926 176.600 0.331 0.000 1.018 170 K CA -0.469 55.980 56.287 0.269 0.000 0.874 170 K CB 0.933 33.576 32.500 0.237 0.000 1.098 170 K HN 0.644 nan 8.250 nan 0.000 0.458 171 M N 5.244 125.035 119.600 0.319 0.000 2.535 171 M HA 0.519 5.001 4.480 0.003 0.000 0.314 171 M C -1.012 175.430 176.300 0.236 0.000 1.153 171 M CA -0.978 54.428 55.300 0.176 0.000 0.924 171 M CB 1.553 34.270 32.600 0.195 0.000 1.710 171 M HN 0.572 nan 8.290 nan 0.000 0.451 172 F N -0.999 118.941 119.950 -0.017 0.000 2.713 172 F HA 0.653 5.181 4.527 0.002 0.000 0.311 172 F C -1.771 173.943 175.800 -0.143 0.000 1.141 172 F CA -1.466 56.491 58.000 -0.071 0.000 0.939 172 F CB 0.779 39.795 39.000 0.026 0.000 1.325 172 F HN 0.388 nan 8.300 nan 0.000 0.453 173 Y N 0.591 121.048 120.300 0.262 0.000 2.316 173 Y HA 0.468 5.019 4.550 0.002 0.000 0.324 173 Y C 1.619 177.655 175.900 0.227 0.000 1.267 173 Y CA 0.140 58.339 58.100 0.166 0.000 1.311 173 Y CB 1.387 39.946 38.460 0.165 0.000 1.267 173 Y HN 0.916 nan 8.280 nan 0.000 0.516 174 G N 0.531 109.508 108.800 0.295 0.000 2.499 174 G HA2 -0.323 3.639 3.960 0.003 0.000 0.221 174 G HA3 -0.323 3.639 3.960 0.003 0.000 0.221 174 G C 0.922 175.974 174.900 0.253 0.000 1.109 174 G CA 1.105 46.356 45.100 0.251 0.000 0.749 174 G HN 0.907 nan 8.290 nan 0.000 0.568 175 N N -1.079 117.770 118.700 0.248 0.000 2.461 175 N HA 0.023 4.765 4.740 0.003 0.000 0.188 175 N C 1.196 176.813 175.510 0.178 0.000 1.134 175 N CA 1.097 54.251 53.050 0.174 0.000 0.878 175 N CB 0.006 38.568 38.487 0.124 0.000 0.972 175 N HN 0.417 nan 8.380 nan 0.000 0.456 176 S N -1.904 113.958 115.700 0.270 0.000 2.990 176 S HA -0.176 4.296 4.470 0.003 0.000 0.273 176 S C -0.956 173.758 174.600 0.189 0.000 1.323 176 S CA 0.458 58.777 58.200 0.197 0.000 1.084 176 S CB -2.386 60.831 63.200 0.028 0.000 1.323 176 S HN 0.400 nan 8.310 nan 0.000 0.682 177 D N 2.905 123.474 120.400 0.282 0.000 2.401 177 D HA 0.435 5.076 4.640 0.003 0.000 0.254 177 D C 0.055 176.541 176.300 0.311 0.000 1.192 177 D CA 0.355 54.521 54.000 0.276 0.000 0.885 177 D CB 0.683 41.685 40.800 0.336 0.000 1.147 177 D HN 0.399 nan 8.370 nan 0.000 0.478 178 D N 2.076 122.586 120.400 0.184 0.000 2.425 178 D HA 0.056 4.697 4.640 0.003 0.000 0.247 178 D C 0.991 177.370 176.300 0.131 0.000 1.147 178 D CA -0.012 54.075 54.000 0.145 0.000 0.879 178 D CB 0.782 41.612 40.800 0.051 0.000 1.179 178 D HN 0.301 nan 8.370 nan 0.000 0.456 179 I N 1.799 122.426 120.570 0.096 0.000 2.726 179 I HA 0.306 4.477 4.170 0.003 0.000 0.243 179 I C 1.513 177.606 176.117 -0.039 0.000 1.082 179 I CA 0.570 61.897 61.300 0.046 0.000 1.447 179 I CB -0.165 37.875 38.000 0.067 0.000 1.250 179 I HN 0.602 nan 8.210 nan 0.000 0.453 180 G N -0.127 108.669 108.800 -0.007 0.000 2.350 180 G HA2 0.205 4.167 3.960 0.003 0.000 0.276 180 G HA3 0.205 4.167 3.960 0.003 0.000 0.276 180 G C -1.764 172.990 174.900 -0.243 0.000 1.313 180 G CA -0.677 44.294 45.100 -0.214 0.000 0.903 180 G HN -0.137 nan 8.290 nan 0.000 0.490 181 V N 0.574 120.217 119.914 -0.452 0.000 2.448 181 V HA 0.721 4.842 4.120 0.003 0.000 0.295 181 V C -1.029 174.747 176.094 -0.531 0.000 1.025 181 V CA -0.435 61.700 62.300 -0.274 0.000 0.859 181 V CB 1.089 32.825 31.823 -0.146 0.000 0.988 181 V HN 0.552 nan 8.190 nan 0.000 0.431 182 F N 4.664 124.554 119.950 -0.100 0.000 2.467 182 F HA 0.621 5.149 4.527 0.002 0.000 0.336 182 F C -0.022 175.752 175.800 -0.044 0.000 1.123 182 F CA -0.595 57.279 58.000 -0.210 0.000 0.964 182 F CB 1.623 40.579 39.000 -0.074 0.000 1.136 182 F HN 0.192 nan 8.300 nan 0.000 0.447 183 L N 2.912 124.198 121.223 0.105 0.000 2.307 183 L HA 0.452 4.793 4.340 0.003 0.000 0.282 183 L C 0.598 177.648 176.870 0.300 0.000 1.051 183 L CA -0.669 54.280 54.840 0.182 0.000 0.804 183 L CB 1.662 43.790 42.059 0.115 0.000 1.197 183 L HN 0.768 nan 8.230 nan 0.000 0.431 184 S N 2.779 118.578 115.700 0.165 0.000 2.606 184 S HA 0.265 4.737 4.470 0.003 0.000 0.257 184 S C 0.253 174.911 174.600 0.096 0.000 1.327 184 S CA -0.686 57.563 58.200 0.083 0.000 0.984 184 S CB 0.794 63.820 63.200 -0.291 0.000 0.941 184 S HN 0.386 nan 8.310 nan 0.000 0.576 185 K N 0.492 121.013 120.400 0.202 0.000 2.132 185 K HA 0.193 4.514 4.320 0.003 0.000 0.240 185 K C 0.489 177.108 176.600 0.032 0.000 1.036 185 K CA -0.323 56.066 56.287 0.171 0.000 0.888 185 K CB 0.116 32.768 32.500 0.253 0.000 1.071 185 K HN 0.701 nan 8.250 nan 0.000 0.502 186 R N 0.888 121.397 120.500 0.015 0.000 2.570 186 R HA 0.122 4.463 4.340 0.003 0.000 0.277 186 R C -0.312 175.915 176.300 -0.121 0.000 1.039 186 R CA 0.241 56.297 56.100 -0.074 0.000 1.065 186 R CB 0.116 30.378 30.300 -0.065 0.000 0.964 186 R HN 0.422 nan 8.270 nan 0.000 0.428 187 I N 4.054 124.410 120.570 -0.358 0.000 2.436 187 I HA 0.250 4.421 4.170 0.003 0.000 0.289 187 I C -0.186 175.738 176.117 -0.321 0.000 1.010 187 I CA -0.744 60.285 61.300 -0.451 0.000 1.098 187 I CB 1.895 39.314 38.000 -0.969 0.000 1.266 187 I HN 0.486 nan 8.210 nan 0.000 0.434 188 K N 5.654 125.986 120.400 -0.113 0.000 2.234 188 K HA 0.444 4.765 4.320 0.003 0.000 0.282 188 K C -0.859 175.778 176.600 0.062 0.000 1.039 188 K CA -0.485 55.813 56.287 0.017 0.000 0.928 188 K CB 1.205 33.719 32.500 0.024 0.000 1.039 188 K HN 0.401 nan 8.250 nan 0.000 0.470 189 V N 6.651 126.654 119.914 0.149 0.000 2.455 189 V HA 0.169 4.290 4.120 0.003 0.000 0.273 189 V C 0.226 176.382 176.094 0.103 0.000 1.045 189 V CA -0.499 61.898 62.300 0.162 0.000 0.976 189 V CB 0.135 32.067 31.823 0.181 0.000 0.993 189 V HN 0.660 nan 8.190 nan 0.000 0.475 190 I N 2.536 123.159 120.570 0.089 0.000 2.863 190 I HA 0.656 4.828 4.170 0.003 0.000 0.311 190 I C 1.067 177.236 176.117 0.087 0.000 1.026 190 I CA -0.073 61.277 61.300 0.084 0.000 1.077 190 I CB 2.010 40.057 38.000 0.079 0.000 1.262 190 I HN 0.476 nan 8.210 nan 0.000 0.461 191 S N 1.696 117.461 115.700 0.108 0.000 2.387 191 S HA 0.235 4.707 4.470 0.003 0.000 0.221 191 S C 0.458 175.166 174.600 0.180 0.000 1.041 191 S CA 0.816 59.112 58.200 0.160 0.000 0.959 191 S CB -0.463 62.863 63.200 0.210 0.000 0.843 191 S HN 0.877 nan 8.310 nan 0.000 0.488 192 K N -0.408 120.077 120.400 0.141 0.000 2.711 192 K HA 0.581 4.903 4.320 0.003 0.000 0.294 192 K C -3.609 173.056 176.600 0.108 0.000 1.037 192 K CA -1.828 54.535 56.287 0.127 0.000 0.858 192 K CB -0.256 32.323 32.500 0.132 0.000 1.521 192 K HN -0.138 nan 8.250 nan 0.000 0.386 193 P HA 0.022 nan 4.420 nan 0.000 0.269 193 P C -0.110 177.260 177.300 0.115 0.000 1.209 193 P CA -0.227 62.944 63.100 0.118 0.000 0.776 193 P CB 0.803 32.578 31.700 0.125 0.000 0.876 194 S N 2.342 118.112 115.700 0.117 0.000 2.873 194 S HA 0.057 4.529 4.470 0.003 0.000 0.248 194 S C 0.367 175.038 174.600 0.120 0.000 1.454 194 S CA 0.389 58.647 58.200 0.096 0.000 1.067 194 S CB -0.403 62.836 63.200 0.064 0.000 0.785 194 S HN 0.555 nan 8.310 nan 0.000 0.472 195 K N -1.036 119.426 120.400 0.103 0.000 2.399 195 K HA 0.787 5.109 4.320 0.003 0.000 0.260 195 K C -1.745 174.873 176.600 0.031 0.000 1.049 195 K CA -1.061 55.260 56.287 0.057 0.000 0.890 195 K CB 0.346 32.862 32.500 0.027 0.000 1.430 195 K HN 0.464 nan 8.250 nan 0.000 0.459 196 K N 0.560 120.967 120.400 0.011 0.000 2.238 196 K HA 0.640 4.961 4.320 0.003 0.000 0.239 196 K C -1.055 175.543 176.600 -0.005 0.000 0.987 196 K CA -1.081 55.202 56.287 -0.005 0.000 0.857 196 K CB 1.122 33.618 32.500 -0.006 0.000 1.154 196 K HN 0.551 nan 8.250 nan 0.000 0.439 201 K N -0.042 120.298 120.400 -0.100 0.000 2.211 201 K HA -0.105 4.216 4.320 0.003 0.000 0.204 201 K C 0.717 177.275 176.600 -0.070 0.000 1.047 201 K CA 1.696 57.945 56.287 -0.063 0.000 0.935 201 K CB -0.533 31.950 32.500 -0.029 0.000 0.728 201 K HN 0.264 nan 8.250 nan 0.000 0.452 202 N N 1.156 119.804 118.700 -0.087 0.000 3.050 202 N HA 0.131 4.872 4.740 0.003 0.000 0.289 202 N C 0.454 175.891 175.510 -0.121 0.000 1.209 202 N CA 0.135 53.141 53.050 -0.074 0.000 1.154 202 N CB 0.835 39.290 38.487 -0.052 0.000 1.444 202 N HN 0.379 nan 8.380 nan 0.000 0.529 203 A N 1.249 123.998 122.820 -0.117 0.000 1.997 203 A HA -0.216 4.106 4.320 0.003 0.000 0.221 203 A C 1.686 179.241 177.584 -0.047 0.000 1.172 203 A CA 1.445 53.407 52.037 -0.125 0.000 0.645 203 A CB -0.032 18.987 19.000 0.032 0.000 0.813 203 A HN 0.447 nan 8.150 nan 0.000 0.454 204 D N -0.373 120.013 120.400 -0.023 0.000 2.219 204 D HA -0.060 4.581 4.640 0.003 0.000 0.205 204 D C 1.610 177.907 176.300 -0.005 0.000 0.970 204 D CA 0.981 54.982 54.000 0.001 0.000 0.851 204 D CB -0.151 40.652 40.800 0.005 0.000 0.943 204 D HN 0.521 nan 8.370 nan 0.000 0.488 205 L N 0.001 121.204 121.223 -0.033 0.000 2.567 205 L HA 0.110 4.452 4.340 0.003 0.000 0.225 205 L C 0.842 177.682 176.870 -0.051 0.000 1.119 205 L CA -0.135 54.691 54.840 -0.025 0.000 0.871 205 L CB 0.426 42.474 42.059 -0.018 0.000 1.036 205 L HN -0.044 nan 8.230 nan 0.000 0.459 206 C N -0.092 119.148 119.300 -0.100 0.000 2.328 206 C HA 0.507 4.968 4.460 0.003 0.000 0.378 206 C C 0.400 175.415 174.990 0.043 0.000 1.249 206 C CA -0.717 58.227 59.018 -0.124 0.000 2.204 206 C CB 1.441 28.933 27.740 -0.414 0.000 2.218 206 C HN 0.076 nan 8.230 nan 0.000 0.564 207 I N 1.769 122.403 120.570 0.107 0.000 2.410 207 I HA 0.445 4.617 4.170 0.003 0.000 0.286 207 I C 0.252 176.491 176.117 0.203 0.000 1.009 207 I CA -0.001 61.378 61.300 0.131 0.000 1.111 207 I CB 0.965 38.993 38.000 0.048 0.000 1.262 207 I HN 0.732 nan 8.210 nan 0.000 0.443 208 A N 4.439 127.338 122.820 0.133 0.000 2.316 208 A HA 0.498 4.819 4.320 0.003 0.000 0.284 208 A C 0.251 177.798 177.584 -0.061 0.000 1.115 208 A CA -0.284 51.697 52.037 -0.092 0.000 0.812 208 A CB 1.071 19.938 19.000 -0.223 0.000 1.064 208 A HN 0.654 nan 8.150 nan 0.000 0.489 209 S N 0.452 116.099 115.700 -0.090 0.000 2.549 209 S HA 0.430 4.901 4.470 0.003 0.000 0.286 209 S C 1.413 175.991 174.600 -0.036 0.000 1.314 209 S CA 1.099 59.278 58.200 -0.035 0.000 1.062 209 S CB 0.008 63.203 63.200 -0.009 0.000 0.865 209 S HN 2.402 nan 8.310 nan 0.000 0.498 210 G N 2.919 111.675 108.800 -0.072 0.000 2.195 210 G HA2 -0.251 3.710 3.960 0.003 0.000 0.246 210 G HA3 -0.251 3.710 3.960 0.003 0.000 0.246 210 G C 0.310 175.228 174.900 0.030 0.000 0.984 210 G CA 0.483 45.535 45.100 -0.079 0.000 0.633 210 G HN 1.344 nan 8.290 nan 0.000 0.525 211 T N -1.317 113.254 114.554 0.029 0.000 2.824 211 T HA 0.678 5.029 4.350 0.003 0.000 0.277 211 T C 0.151 174.882 174.700 0.052 0.000 0.975 211 T CA -0.223 61.918 62.100 0.068 0.000 0.966 211 T CB 1.899 70.788 68.868 0.034 0.000 1.054 211 T HN 0.353 nan 8.240 nan 0.000 0.533 212 K N 0.477 120.875 120.400 -0.003 0.000 2.123 212 K HA 0.654 4.976 4.320 0.003 0.000 0.259 212 K C -0.598 176.006 176.600 0.006 0.000 0.960 212 K CA -0.954 55.284 56.287 -0.082 0.000 0.872 212 K CB 1.784 34.158 32.500 -0.210 0.000 1.079 212 K HN 0.642 nan 8.250 nan 0.000 0.440 213 V N -1.679 118.274 119.914 0.064 0.000 3.007 213 V HA 0.854 4.976 4.120 0.003 0.000 0.311 213 V C -0.838 175.401 176.094 0.243 0.000 1.120 213 V CA -1.132 61.251 62.300 0.138 0.000 0.980 213 V CB 1.646 33.557 31.823 0.148 0.000 1.033 213 V HN 0.852 nan 8.190 nan 0.000 0.429 214 A N 3.486 126.455 122.820 0.248 0.000 2.311 214 A HA 0.971 5.293 4.320 0.003 0.000 0.334 214 A C -0.815 176.986 177.584 0.363 0.000 1.139 214 A CA -0.854 51.407 52.037 0.374 0.000 0.830 214 A CB 1.360 20.485 19.000 0.208 0.000 1.234 214 A HN 1.044 nan 8.150 nan 0.000 0.483 215 L N 1.820 123.310 121.223 0.445 0.000 2.406 215 L HA 0.610 4.952 4.340 0.003 0.000 0.272 215 L C -1.070 176.191 176.870 0.650 0.000 0.980 215 L CA -0.332 54.727 54.840 0.365 0.000 0.831 215 L CB 1.437 43.511 42.059 0.026 0.000 1.253 215 L HN 0.809 nan 8.230 nan 0.000 0.406 216 F N 0.895 121.160 119.950 0.525 0.000 2.593 216 F HA 0.627 5.155 4.527 0.002 0.000 0.320 216 F C -0.794 175.130 175.800 0.206 0.000 1.060 216 F CA -0.890 57.341 58.000 0.385 0.000 0.940 216 F CB 1.567 40.706 39.000 0.233 0.000 1.268 216 F HN 0.300 nan 8.300 nan 0.000 0.475 217 N N 2.280 121.075 118.700 0.158 0.000 2.399 217 N HA 0.444 5.186 4.740 0.003 0.000 0.284 217 N C -1.703 173.768 175.510 -0.066 0.000 1.025 217 N CA -0.405 52.520 53.050 -0.208 0.000 0.885 217 N CB 1.985 40.079 38.487 -0.654 0.000 1.339 217 N HN 0.875 nan 8.380 nan 0.000 0.487 218 R N 2.596 123.073 120.500 -0.038 0.000 2.892 218 R HA 0.662 5.004 4.340 0.003 0.000 0.265 218 R C -0.859 175.406 176.300 -0.057 0.000 1.025 218 R CA -0.427 55.678 56.100 0.009 0.000 0.982 218 R CB 1.510 31.884 30.300 0.124 0.000 1.185 218 R HN 0.459 nan 8.270 nan 0.000 0.484 219 L N 1.603 122.801 121.223 -0.042 0.000 2.279 219 L HA 0.529 4.871 4.340 0.003 0.000 0.262 219 L C 1.424 178.283 176.870 -0.019 0.000 1.019 219 L CA -0.958 53.856 54.840 -0.044 0.000 0.823 219 L CB 1.680 43.705 42.059 -0.057 0.000 1.358 219 L HN 0.671 nan 8.230 nan 0.000 0.432 220 R N 0.183 120.670 120.500 -0.022 0.000 2.117 220 R HA -0.091 4.251 4.340 0.003 0.000 0.243 220 R C 0.276 176.568 176.300 -0.013 0.000 1.143 220 R CA 1.376 57.468 56.100 -0.014 0.000 0.968 220 R CB 0.131 30.419 30.300 -0.021 0.000 0.863 220 R HN 0.508 nan 8.270 nan 0.000 0.444 221 S N -0.551 115.138 115.700 -0.018 0.000 2.649 221 S HA 0.279 4.750 4.470 0.003 0.000 0.274 221 S C -2.010 172.579 174.600 -0.019 0.000 1.176 221 S CA -0.897 57.294 58.200 -0.015 0.000 0.988 221 S CB 1.408 64.599 63.200 -0.016 0.000 1.071 221 S HN 0.387 nan 8.310 nan 0.000 0.478 222 Q N 1.745 121.536 119.800 -0.015 0.000 2.391 222 Q HA 0.431 4.773 4.340 0.003 0.000 0.279 222 Q C 0.204 176.198 176.000 -0.010 0.000 1.028 222 Q CA -1.007 54.785 55.803 -0.019 0.000 0.836 222 Q CB 1.115 29.835 28.738 -0.029 0.000 1.414 222 Q HN 0.415 nan 8.270 nan 0.000 0.397 223 T N 0.023 114.571 114.554 -0.010 0.000 2.701 223 T HA -0.003 4.349 4.350 0.003 0.000 0.263 223 T C 0.839 175.538 174.700 -0.001 0.000 1.040 223 T CA 0.854 62.952 62.100 -0.004 0.000 1.147 223 T CB 0.037 68.902 68.868 -0.005 0.000 0.865 223 T HN 0.407 nan 8.240 nan 0.000 0.426 224 V N 3.394 123.305 119.914 -0.006 0.000 2.814 224 V HA 0.058 4.180 4.120 0.003 0.000 0.307 224 V C 0.608 176.700 176.094 -0.003 0.000 1.089 224 V CA -0.028 62.270 62.300 -0.004 0.000 1.212 224 V CB 0.761 32.577 31.823 -0.011 0.000 0.912 224 V HN 0.672 nan 8.190 nan 0.000 0.497 225 S N 3.741 119.446 115.700 0.008 0.000 2.560 225 S HA 0.087 4.558 4.470 0.003 0.000 0.284 225 S C 0.346 174.931 174.600 -0.026 0.000 1.327 225 S CA -0.530 57.678 58.200 0.013 0.000 1.055 225 S CB 0.237 63.463 63.200 0.043 0.000 0.868 225 S HN 0.846 nan 8.310 nan 0.000 0.506 226 T N 3.607 118.128 114.554 -0.054 0.000 2.939 226 T HA 0.073 4.425 4.350 0.003 0.000 0.312 226 T C 0.526 175.032 174.700 -0.323 0.000 1.064 226 T CA 0.465 62.457 62.100 -0.180 0.000 1.136 226 T CB -0.013 68.717 68.868 -0.231 0.000 1.035 226 T HN 0.488 nan 8.240 nan 0.000 0.538 227 R N 1.112 121.395 120.500 -0.362 0.000 2.740 227 R HA 0.563 4.905 4.340 0.003 0.000 0.282 227 R C -1.367 174.780 176.300 -0.255 0.000 0.969 227 R CA -0.727 55.241 56.100 -0.220 0.000 0.918 227 R CB 1.630 31.934 30.300 0.005 0.000 1.175 227 R HN 0.601 nan 8.270 nan 0.000 0.464 228 Y N 0.920 121.473 120.300 0.422 0.000 2.442 228 Y HA 0.285 4.836 4.550 0.003 0.000 0.344 228 Y C -0.004 176.228 175.900 0.554 0.000 0.976 228 Y CA -0.996 57.424 58.100 0.533 0.000 1.040 228 Y CB 1.539 40.299 38.460 0.500 0.000 1.228 228 Y HN 0.251 nan 8.280 nan 0.000 0.451 229 L N 4.303 125.925 121.223 0.665 0.000 2.559 229 L HA 0.037 4.379 4.340 0.003 0.000 0.274 229 L C -0.868 176.448 176.870 0.744 0.000 1.205 229 L CA 0.914 56.030 54.840 0.460 0.000 0.907 229 L CB -0.048 41.991 42.059 -0.032 0.000 1.153 229 L HN 0.848 nan 8.230 nan 0.000 0.490 230 H N 2.379 121.758 119.070 0.516 0.000 3.087 230 H HA 0.336 4.893 4.556 0.003 0.000 0.348 230 H C -1.330 174.142 175.328 0.240 0.000 1.092 230 H CA -0.543 55.737 56.048 0.387 0.000 1.285 230 H CB 1.594 31.524 29.762 0.280 0.000 1.875 230 H HN 0.238 nan 8.280 nan 0.000 0.512 231 V N 6.086 125.749 119.914 -0.417 0.000 2.461 231 V HA 0.322 4.444 4.120 0.003 0.000 0.275 231 V C -0.123 175.662 176.094 -0.515 0.000 1.047 231 V CA 0.243 62.253 62.300 -0.483 0.000 0.955 231 V CB 0.632 32.110 31.823 -0.576 0.000 0.988 231 V HN 0.859 nan 8.190 nan 0.000 0.471 232 E N 3.218 123.338 120.200 -0.134 0.000 2.388 232 E HA 0.537 4.889 4.350 0.003 0.000 0.280 232 E C 0.359 177.022 176.600 0.105 0.000 1.019 232 E CA -0.552 55.842 56.400 -0.010 0.000 0.806 232 E CB 1.552 31.324 29.700 0.120 0.000 1.246 232 E HN 0.851 nan 8.360 nan 0.000 0.443 233 G N 0.628 109.459 108.800 0.052 0.000 2.233 233 G HA2 -0.137 3.825 3.960 0.003 0.000 0.270 233 G HA3 -0.137 3.825 3.960 0.003 0.000 0.270 233 G C 1.037 175.981 174.900 0.074 0.000 1.011 233 G CA 1.042 46.184 45.100 0.070 0.000 0.762 233 G HN 1.865 nan 8.290 nan 0.000 0.511 234 G N -1.985 106.825 108.800 0.017 0.000 2.157 234 G HA2 -0.241 3.721 3.960 0.003 0.000 0.248 234 G HA3 -0.241 3.721 3.960 0.003 0.000 0.248 234 G C -0.044 174.839 174.900 -0.028 0.000 0.979 234 G CA 0.616 45.708 45.100 -0.013 0.000 0.650 234 G HN 1.209 nan 8.290 nan 0.000 0.529 235 N N -1.040 117.640 118.700 -0.034 0.000 2.416 235 N HA 0.571 5.312 4.740 0.003 0.000 0.276 235 N C -0.669 174.716 175.510 -0.208 0.000 1.261 235 N CA -0.651 52.337 53.050 -0.103 0.000 0.790 235 N CB 0.971 39.363 38.487 -0.159 0.000 1.554 235 N HN -0.033 nan 8.380 nan 0.000 0.481 236 F N 1.315 121.163 119.950 -0.171 0.000 2.529 236 F HA 0.189 4.717 4.527 0.002 0.000 0.365 236 F C 1.196 176.818 175.800 -0.296 0.000 1.102 236 F CA 0.609 58.525 58.000 -0.140 0.000 1.271 236 F CB 0.422 39.335 39.000 -0.145 0.000 1.120 236 F HN 0.153 nan 8.300 nan 0.000 0.579 237 H N 0.632 119.858 119.070 0.260 0.000 2.946 237 H HA 0.598 5.155 4.556 0.002 0.000 0.365 237 H C -1.021 174.494 175.328 0.312 0.000 1.197 237 H CA -1.126 55.069 56.048 0.245 0.000 1.131 237 H CB 2.037 31.922 29.762 0.205 0.000 1.849 237 H HN 0.529 nan 8.280 nan 0.000 0.555 238 A N 1.887 124.974 122.820 0.446 0.000 2.736 238 A HA 0.301 4.623 4.320 0.003 0.000 0.335 238 A C 0.292 178.088 177.584 0.353 0.000 1.446 238 A CA -0.292 52.000 52.037 0.425 0.000 1.028 238 A CB 0.042 19.267 19.000 0.375 0.000 1.154 238 A HN 0.417 nan 8.150 nan 0.000 0.507 239 S N 1.319 117.263 115.700 0.407 0.000 2.565 239 S HA 0.292 4.764 4.470 0.003 0.000 0.274 239 S C 1.482 176.280 174.600 0.329 0.000 1.309 239 S CA 0.064 58.464 58.200 0.332 0.000 1.043 239 S CB 0.608 64.003 63.200 0.325 0.000 0.939 239 S HN 1.013 nan 8.310 nan 0.000 0.504 240 S N 3.913 119.751 115.700 0.231 0.000 2.496 240 S HA 0.055 4.527 4.470 0.003 0.000 0.224 240 S C 1.289 176.062 174.600 0.288 0.000 0.996 240 S CA -0.011 58.322 58.200 0.221 0.000 0.927 240 S CB -0.065 63.211 63.200 0.126 0.000 0.774 240 S HN 0.757 nan 8.310 nan 0.000 0.524 241 Q N 0.600 120.535 119.800 0.225 0.000 2.390 241 Q HA 0.331 4.673 4.340 0.003 0.000 0.216 241 Q C 0.290 176.340 176.000 0.083 0.000 0.916 241 Q CA 0.624 56.524 55.803 0.161 0.000 0.911 241 Q CB 0.329 29.144 28.738 0.129 0.000 1.035 241 Q HN 0.643 nan 8.270 nan 0.000 0.541 242 Q N 0.103 119.874 119.800 -0.049 0.000 2.433 242 Q HA 0.415 4.757 4.340 0.003 0.000 0.279 242 Q C -1.140 174.747 176.000 -0.189 0.000 1.105 242 Q CA -0.743 54.835 55.803 -0.374 0.000 0.815 242 Q CB 2.337 30.500 28.738 -0.958 0.000 1.403 242 Q HN 0.125 nan 8.270 nan 0.000 0.435 243 W N 0.135 121.251 121.300 -0.306 0.000 2.819 243 W HA 0.783 5.444 4.660 0.002 0.000 0.337 243 W C -0.778 175.797 176.519 0.095 0.000 1.077 243 W CA -1.257 56.073 57.345 -0.026 0.000 1.226 243 W CB 0.870 30.198 29.460 -0.221 0.000 1.419 243 W HN 0.731 nan 8.180 nan 0.000 0.502 244 G N 0.730 109.796 108.800 0.444 0.000 2.437 244 G HA2 0.611 4.572 3.960 0.003 0.000 0.319 244 G HA3 0.611 4.572 3.960 0.003 0.000 0.319 244 G C -1.313 173.453 174.900 -0.223 0.000 1.158 244 G CA -0.850 44.175 45.100 -0.124 0.000 0.899 244 G HN 0.770 nan 8.290 nan 0.000 0.502 245 A N 0.436 122.917 122.820 -0.565 0.000 2.271 245 A HA 0.754 5.076 4.320 0.003 0.000 0.317 245 A C -1.176 175.944 177.584 -0.773 0.000 1.245 245 A CA -0.564 51.244 52.037 -0.381 0.000 0.857 245 A CB 0.395 19.250 19.000 -0.243 0.000 1.175 245 A HN 0.482 nan 8.150 nan 0.000 0.512 246 F N 1.382 121.272 119.950 -0.101 0.000 2.458 246 F HA 0.426 4.955 4.527 0.002 0.000 0.336 246 F C -0.217 175.473 175.800 -0.183 0.000 1.114 246 F CA -0.498 57.426 58.000 -0.126 0.000 0.987 246 F CB 1.149 40.130 39.000 -0.032 0.000 1.130 246 F HN 0.540 nan 8.300 nan 0.000 0.458 247 Y N 3.604 123.939 120.300 0.058 0.000 2.620 247 Y HA 0.146 4.699 4.550 0.004 0.000 0.330 247 Y C 0.479 176.273 175.900 -0.177 0.000 1.186 247 Y CA -0.007 58.017 58.100 -0.127 0.000 1.467 247 Y CB 0.411 38.743 38.460 -0.213 0.000 1.262 247 Y HN 0.482 nan 8.280 nan 0.000 0.550 248 I N 5.154 125.673 120.570 -0.085 0.000 2.359 248 I HA 0.222 4.394 4.170 0.003 0.000 0.284 248 I C -0.853 175.168 176.117 -0.160 0.000 1.018 248 I CA -0.553 60.710 61.300 -0.062 0.000 1.173 248 I CB -0.072 37.948 38.000 0.034 0.000 1.326 248 I HN 0.615 nan 8.210 nan 0.000 0.462 249 H N 7.714 126.838 119.070 0.090 0.000 2.552 249 H HA 0.278 4.835 4.556 0.002 0.000 0.311 249 H C -0.363 174.990 175.328 0.041 0.000 1.071 249 H CA -0.564 55.514 56.048 0.050 0.000 1.307 249 H CB 2.320 32.100 29.762 0.029 0.000 1.416 249 H HN 0.494 nan 8.280 nan 0.000 0.464 250 L N 5.281 126.585 121.223 0.134 0.000 2.360 250 L HA 0.179 4.520 4.340 0.003 0.000 0.276 250 L C -0.297 176.621 176.870 0.080 0.000 1.121 250 L CA -0.239 54.656 54.840 0.093 0.000 0.845 250 L CB 0.277 42.377 42.059 0.069 0.000 1.143 250 L HN 0.392 nan 8.230 nan 0.000 0.452 251 L N 3.892 125.153 121.223 0.063 0.000 2.352 251 L HA 0.293 4.635 4.340 0.003 0.000 0.269 251 L C 0.794 177.679 176.870 0.025 0.000 1.034 251 L CA -0.869 53.993 54.840 0.037 0.000 0.806 251 L CB 1.046 43.123 42.059 0.028 0.000 1.244 251 L HN 0.512 nan 8.230 nan 0.000 0.447 252 D N 1.425 121.832 120.400 0.011 0.000 2.368 252 D HA -0.105 4.536 4.640 0.003 0.000 0.250 252 D C 0.667 176.972 176.300 0.007 0.000 1.142 252 D CA 0.547 54.551 54.000 0.006 0.000 0.925 252 D CB -0.151 40.648 40.800 -0.002 0.000 0.896 252 D HN 0.708 nan 8.370 nan 0.000 0.525 253 D N 0.340 120.748 120.400 0.013 0.000 2.909 253 D HA -0.265 4.377 4.640 0.003 0.000 0.224 253 D C 0.225 176.530 176.300 0.010 0.000 1.171 253 D CA 1.128 55.137 54.000 0.015 0.000 0.702 253 D CB -1.144 39.670 40.800 0.023 0.000 1.064 253 D HN 0.280 nan 8.370 nan 0.000 0.416 254 D N -0.270 120.132 120.400 0.004 0.000 2.615 254 D HA 0.159 4.801 4.640 0.003 0.000 0.259 254 D C 0.268 176.566 176.300 -0.003 0.000 0.999 254 D CA 0.765 54.765 54.000 0.001 0.000 0.938 254 D CB 0.262 41.061 40.800 -0.002 0.000 1.121 254 D HN 0.389 nan 8.370 nan 0.000 0.487 263 V N 2.164 122.045 119.914 -0.055 0.000 2.521 263 V HA 0.548 4.670 4.120 0.003 0.000 0.286 263 V C 0.768 176.857 176.094 -0.008 0.000 1.034 263 V CA -0.153 62.129 62.300 -0.031 0.000 1.045 263 V CB 0.486 32.287 31.823 -0.038 0.000 0.974 263 V HN 1.035 nan 8.190 nan 0.000 0.480 264 R N 2.881 123.389 120.500 0.014 0.000 2.621 264 R HA 0.492 4.834 4.340 0.003 0.000 0.292 264 R C -1.010 175.297 176.300 0.012 0.000 0.969 264 R CA -0.586 55.521 56.100 0.011 0.000 0.887 264 R CB 1.699 32.008 30.300 0.016 0.000 1.180 264 R HN 0.760 nan 8.270 nan 0.000 0.450 265 D N 1.051 121.447 120.400 -0.008 0.000 2.539 265 D HA 0.601 5.242 4.640 0.003 0.000 0.276 265 D C 0.296 176.566 176.300 -0.051 0.000 1.206 265 D CA 0.735 54.714 54.000 -0.035 0.000 1.081 265 D CB 1.278 42.050 40.800 -0.047 0.000 1.142 265 D HN 0.777 nan 8.370 nan 0.000 0.595 266 G N -1.181 107.539 108.800 -0.134 0.000 2.698 266 G HA2 -0.175 3.786 3.960 0.003 0.000 0.225 266 G HA3 -0.175 3.786 3.960 0.003 0.000 0.225 266 G C -1.140 173.612 174.900 -0.248 0.000 1.345 266 G CA -0.744 44.240 45.100 -0.193 0.000 0.871 266 G HN 0.298 nan 8.290 nan 0.000 0.540 267 Y N -0.653 119.687 120.300 0.066 0.000 2.301 267 Y HA 0.597 5.149 4.550 0.004 0.000 0.325 267 Y C 1.415 177.333 175.900 0.030 0.000 1.203 267 Y CA -0.393 57.711 58.100 0.006 0.000 1.255 267 Y CB 0.810 39.230 38.460 -0.068 0.000 1.232 267 Y HN 0.516 nan 8.280 nan 0.000 0.501 268 I N 3.293 123.920 120.570 0.095 0.000 2.441 268 I HA 0.124 4.295 4.170 0.003 0.000 0.287 268 I C -0.418 175.599 176.117 -0.167 0.000 1.049 268 I CA 0.143 61.461 61.300 0.030 0.000 1.381 268 I CB 0.193 38.193 38.000 -0.001 0.000 1.409 268 I HN 0.571 nan 8.210 nan 0.000 0.523 269 H N 4.518 123.530 119.070 -0.095 0.000 2.573 269 H HA 0.406 4.963 4.556 0.002 0.000 0.351 269 H C -1.011 174.212 175.328 -0.175 0.000 1.163 269 H CA -0.590 55.367 56.048 -0.151 0.000 1.205 269 H CB 0.892 30.637 29.762 -0.029 0.000 1.605 269 H HN 0.340 nan 8.280 nan 0.000 0.525 270 Y N 0.427 120.781 120.300 0.091 0.000 2.702 270 Y HA 0.194 4.745 4.550 0.003 0.000 0.336 270 Y C 1.747 177.685 175.900 0.064 0.000 1.235 270 Y CA 1.393 59.518 58.100 0.042 0.000 1.492 270 Y CB 0.374 38.835 38.460 0.001 0.000 1.308 270 Y HN 1.001 nan 8.280 nan 0.000 0.589 271 G N 1.179 110.102 108.800 0.205 0.000 2.175 271 G HA2 -0.240 3.721 3.960 0.003 0.000 0.244 271 G HA3 -0.240 3.721 3.960 0.003 0.000 0.244 271 G C -0.088 174.874 174.900 0.104 0.000 0.982 271 G CA -0.283 44.896 45.100 0.132 0.000 0.641 271 G HN 0.570 nan 8.290 nan 0.000 0.527 272 Q N 0.582 120.444 119.800 0.103 0.000 2.227 272 Q HA 0.552 4.893 4.340 0.003 0.000 0.245 272 Q C -0.253 175.800 176.000 0.089 0.000 0.926 272 Q CA -0.115 55.739 55.803 0.085 0.000 0.895 272 Q CB 1.104 29.894 28.738 0.087 0.000 1.230 272 Q HN 0.214 nan 8.270 nan 0.000 0.450 273 T N 1.673 116.272 114.554 0.076 0.000 2.780 273 T HA 0.398 4.749 4.350 0.003 0.000 0.294 273 T C -0.156 174.589 174.700 0.076 0.000 0.949 273 T CA -0.603 61.539 62.100 0.071 0.000 1.074 273 T CB 0.406 69.303 68.868 0.048 0.000 0.910 273 T HN 0.434 nan 8.240 nan 0.000 0.501 274 V N 0.892 120.860 119.914 0.090 0.000 3.001 274 V HA 0.798 4.920 4.120 0.003 0.000 0.314 274 V C -0.693 175.446 176.094 0.075 0.000 1.099 274 V CA -1.376 60.984 62.300 0.100 0.000 0.989 274 V CB 2.124 34.026 31.823 0.131 0.000 1.040 274 V HN 0.748 nan 8.190 nan 0.000 0.434 275 K N 2.406 122.866 120.400 0.099 0.000 2.292 275 K HA 0.720 5.041 4.320 0.003 0.000 0.257 275 K C -1.438 175.228 176.600 0.109 0.000 0.940 275 K CA -0.704 55.632 56.287 0.082 0.000 0.811 275 K CB 1.725 34.286 32.500 0.101 0.000 1.120 275 K HN 0.854 nan 8.250 nan 0.000 0.428 276 L N 4.764 125.991 121.223 0.007 0.000 2.272 276 L HA 0.454 4.796 4.340 0.003 0.000 0.289 276 L C -0.930 176.051 176.870 0.185 0.000 1.032 276 L CA -1.101 53.748 54.840 0.015 0.000 0.810 276 L CB 1.589 43.473 42.059 -0.292 0.000 1.205 276 L HN 0.344 nan 8.230 nan 0.000 0.422 277 V N 2.439 122.571 119.914 0.363 0.000 2.444 277 V HA 0.160 4.281 4.120 0.003 0.000 0.294 277 V C 0.081 176.452 176.094 0.463 0.000 1.022 277 V CA -0.814 61.742 62.300 0.426 0.000 0.850 277 V CB 1.902 33.983 31.823 0.430 0.000 0.992 277 V HN 0.907 nan 8.190 nan 0.000 0.426 278 C N 4.780 124.340 119.300 0.434 0.000 2.523 278 C HA 0.085 4.547 4.460 0.003 0.000 0.406 278 C C 2.189 177.138 174.990 -0.068 0.000 1.449 278 C CA 0.662 59.714 59.018 0.057 0.000 1.588 278 C CB -0.163 27.557 27.740 -0.033 0.000 2.514 278 C HN 1.152 nan 8.230 nan 0.000 0.606 279 S N 3.715 119.212 115.700 -0.338 0.000 2.515 279 S HA -0.059 4.413 4.470 0.003 0.000 0.231 279 S C 1.118 175.617 174.600 -0.169 0.000 0.987 279 S CA 1.324 59.343 58.200 -0.301 0.000 0.936 279 S CB -0.113 62.678 63.200 -0.682 0.000 0.766 279 S HN 0.752 nan 8.310 nan 0.000 0.528 280 V N 1.946 121.719 119.914 -0.235 0.000 2.690 280 V HA 0.040 4.162 4.120 0.003 0.000 0.240 280 V C 2.850 178.853 176.094 -0.153 0.000 1.078 280 V CA 1.579 63.748 62.300 -0.218 0.000 1.102 280 V CB -0.411 31.228 31.823 -0.306 0.000 0.800 280 V HN 0.779 nan 8.190 nan 0.000 0.479 281 T N -2.873 111.586 114.554 -0.157 0.000 3.037 281 T HA 0.285 4.636 4.350 0.003 0.000 0.251 281 T C 1.640 176.303 174.700 -0.063 0.000 1.079 281 T CA 1.077 63.103 62.100 -0.123 0.000 1.067 281 T CB 0.735 69.499 68.868 -0.173 0.000 0.948 281 T HN 0.969 nan 8.240 nan 0.000 0.496 282 G N 1.654 110.443 108.800 -0.018 0.000 2.184 282 G HA2 -0.276 3.685 3.960 0.003 0.000 0.264 282 G HA3 -0.276 3.685 3.960 0.003 0.000 0.264 282 G C 0.138 175.076 174.900 0.063 0.000 0.975 282 G CA 0.362 45.489 45.100 0.045 0.000 0.642 282 G HN 0.585 nan 8.290 nan 0.000 0.536 283 M N 0.889 120.501 119.600 0.020 0.000 2.249 283 M HA 0.438 4.920 4.480 0.003 0.000 0.340 283 M C 0.640 177.111 176.300 0.285 0.000 1.166 283 M CA 0.992 56.330 55.300 0.063 0.000 1.115 283 M CB 0.891 33.399 32.600 -0.153 0.000 1.606 283 M HN 0.585 nan 8.290 nan 0.000 0.448 284 A N 4.416 127.426 122.820 0.316 0.000 2.386 284 A HA 0.775 5.097 4.320 0.003 0.000 0.311 284 A C -0.875 176.793 177.584 0.140 0.000 1.068 284 A CA -0.789 51.406 52.037 0.263 0.000 0.743 284 A CB 1.090 20.169 19.000 0.132 0.000 1.258 284 A HN 0.841 nan 8.150 nan 0.000 0.429 285 L N 1.953 123.098 121.223 -0.131 0.000 2.439 285 L HA 0.405 4.746 4.340 0.003 0.000 0.259 285 L C -1.894 174.858 176.870 -0.195 0.000 1.129 285 L CA -1.923 52.692 54.840 -0.376 0.000 0.803 285 L CB 0.914 42.561 42.059 -0.686 0.000 1.161 285 L HN 0.468 nan 8.230 nan 0.000 0.462 286 P HA 0.113 nan 4.420 nan 0.000 0.273 286 P C -1.068 176.153 177.300 -0.133 0.000 1.250 286 P CA -0.475 62.544 63.100 -0.136 0.000 0.793 286 P CB 0.360 31.976 31.700 -0.141 0.000 1.011 287 R N 0.559 121.000 120.500 -0.099 0.000 2.538 287 R HA 0.214 4.556 4.340 0.003 0.000 0.282 287 R C -0.540 175.702 176.300 -0.097 0.000 1.009 287 R CA -0.003 56.052 56.100 -0.074 0.000 1.063 287 R CB -0.299 29.967 30.300 -0.057 0.000 0.945 287 R HN 0.291 nan 8.270 nan 0.000 0.414 288 L N 4.091 125.292 121.223 -0.036 0.000 2.381 288 L HA 0.490 4.832 4.340 0.003 0.000 0.268 288 L C -0.227 176.693 176.870 0.084 0.000 0.997 288 L CA -0.723 54.124 54.840 0.012 0.000 0.818 288 L CB 1.957 44.085 42.059 0.115 0.000 1.310 288 L HN 0.528 nan 8.230 nan 0.000 0.416 289 I N 3.715 124.348 120.570 0.105 0.000 2.312 289 I HA 0.376 4.548 4.170 0.003 0.000 0.290 289 I C 0.150 176.349 176.117 0.136 0.000 1.008 289 I CA -0.479 60.915 61.300 0.156 0.000 1.226 289 I CB 1.569 39.709 38.000 0.234 0.000 1.371 289 I HN 0.461 nan 8.210 nan 0.000 0.468 290 I N 7.536 128.156 120.570 0.084 0.000 2.452 290 I HA 0.236 4.408 4.170 0.003 0.000 0.287 290 I C -0.126 176.037 176.117 0.077 0.000 1.079 290 I CA 0.076 61.316 61.300 -0.099 0.000 1.387 290 I CB -0.145 37.788 38.000 -0.112 0.000 1.404 290 I HN 0.613 nan 8.210 nan 0.000 0.522 291 R N 6.286 126.817 120.500 0.051 0.000 2.854 291 R HA 0.431 4.773 4.340 0.003 0.000 0.271 291 R C -0.947 175.359 176.300 0.010 0.000 0.996 291 R CA -1.162 55.011 56.100 0.122 0.000 0.961 291 R CB 1.884 32.261 30.300 0.128 0.000 1.182 291 R HN 0.526 nan 8.270 nan 0.000 0.479 292 K N 1.723 121.948 120.400 -0.293 0.000 2.205 292 K HA 0.253 4.575 4.320 0.003 0.000 0.279 292 K C -0.420 176.065 176.600 -0.191 0.000 1.027 292 K CA -0.400 55.554 56.287 -0.554 0.000 0.932 292 K CB 1.273 33.186 32.500 -0.978 0.000 1.032 292 K HN 0.436 nan 8.250 nan 0.000 0.466 293 V N 2.682 122.542 119.914 -0.090 0.000 2.667 293 V HA 0.561 4.682 4.120 0.003 0.000 0.308 293 V C -1.419 174.625 176.094 -0.083 0.000 1.048 293 V CA -0.587 61.660 62.300 -0.089 0.000 0.928 293 V CB 1.815 33.582 31.823 -0.093 0.000 1.004 293 V HN 0.946 nan 8.190 nan 0.000 0.444 294 D N 3.147 123.499 120.400 -0.081 0.000 2.787 294 D HA 0.418 5.060 4.640 0.003 0.000 0.246 294 D C 0.092 176.345 176.300 -0.078 0.000 1.150 294 D CA -0.444 53.509 54.000 -0.079 0.000 0.864 294 D CB 2.105 42.876 40.800 -0.049 0.000 1.481 294 D HN 0.799 nan 8.370 nan 0.000 0.509 295 K N 1.268 121.618 120.400 -0.083 0.000 2.331 295 K HA -0.353 3.968 4.320 0.003 0.000 0.159 295 K C 0.524 177.070 176.600 -0.090 0.000 0.830 295 K CA 2.279 58.519 56.287 -0.079 0.000 0.383 295 K CB -0.827 31.636 32.500 -0.062 0.000 0.742 295 K HN 0.582 nan 8.250 nan 0.000 0.782 296 Q N 0.557 120.306 119.800 -0.083 0.000 2.135 296 Q HA 0.144 4.486 4.340 0.003 0.000 0.231 296 Q C -1.026 174.914 176.000 -0.101 0.000 0.817 296 Q CA 0.027 55.773 55.803 -0.095 0.000 1.073 296 Q CB 1.550 30.237 28.738 -0.085 0.000 1.176 296 Q HN 0.500 nan 8.270 nan 0.000 0.478 297 T N -2.777 111.719 114.554 -0.096 0.000 2.856 297 T HA 0.790 5.142 4.350 0.003 0.000 0.283 297 T C -0.265 174.369 174.700 -0.109 0.000 1.008 297 T CA -0.994 61.046 62.100 -0.100 0.000 0.997 297 T CB 2.001 70.825 68.868 -0.073 0.000 0.992 297 T HN 0.072 nan 8.240 nan 0.000 0.454 298 A N 3.835 126.579 122.820 -0.128 0.000 2.276 298 A HA 0.639 4.960 4.320 0.003 0.000 0.300 298 A C 0.220 177.770 177.584 -0.057 0.000 1.235 298 A CA -0.896 51.086 52.037 -0.092 0.000 0.867 298 A CB -0.124 18.819 19.000 -0.096 0.000 1.137 298 A HN 0.922 nan 8.150 nan 0.000 0.527 299 L N 4.107 125.290 121.223 -0.066 0.000 2.325 299 L HA 0.165 4.506 4.340 0.003 0.000 0.284 299 L C 0.801 177.647 176.870 -0.039 0.000 1.089 299 L CA -0.241 54.562 54.840 -0.062 0.000 0.836 299 L CB 0.507 42.511 42.059 -0.092 0.000 1.184 299 L HN 0.777 nan 8.230 nan 0.000 0.444 300 L N 1.778 122.986 121.223 -0.025 0.000 2.313 300 L HA -0.055 4.287 4.340 0.003 0.000 0.214 300 L C 0.957 177.820 176.870 -0.011 0.000 1.119 300 L CA 0.795 55.624 54.840 -0.019 0.000 0.809 300 L CB -0.174 41.864 42.059 -0.034 0.000 0.933 300 L HN 0.649 nan 8.230 nan 0.000 0.449 301 D N 0.098 120.490 120.400 -0.014 0.000 2.349 301 D HA 0.154 4.796 4.640 0.003 0.000 0.214 301 D C 0.866 177.171 176.300 0.008 0.000 1.063 301 D CA 0.069 54.068 54.000 -0.003 0.000 0.847 301 D CB 0.321 41.116 40.800 -0.008 0.000 0.933 301 D HN 0.174 nan 8.370 nan 0.000 0.513 302 A N 1.285 124.103 122.820 -0.003 0.000 2.477 302 A HA 0.349 4.671 4.320 0.003 0.000 0.246 302 A C 0.427 178.076 177.584 0.109 0.000 1.078 302 A CA 0.004 52.048 52.037 0.010 0.000 0.770 302 A CB 0.288 19.223 19.000 -0.108 0.000 1.011 302 A HN 0.170 nan 8.150 nan 0.000 0.494 303 D N 0.528 121.017 120.400 0.148 0.000 2.563 303 D HA 0.032 4.674 4.640 0.003 0.000 0.256 303 D C -0.539 175.916 176.300 0.258 0.000 1.400 303 D CA -0.119 53.995 54.000 0.190 0.000 0.800 303 D CB -0.378 40.482 40.800 0.100 0.000 1.145 303 D HN 0.513 nan 8.370 nan 0.000 0.501 304 D N 0.498 121.058 120.400 0.268 0.000 2.360 304 D HA 0.207 4.848 4.640 0.003 0.000 0.242 304 D C -2.397 173.955 176.300 0.087 0.000 1.184 304 D CA -1.489 52.646 54.000 0.225 0.000 0.930 304 D CB 0.115 40.998 40.800 0.138 0.000 1.161 304 D HN -0.074 nan 8.370 nan 0.000 0.447 305 P HA -0.002 nan 4.420 nan 0.000 0.265 305 P C -0.257 176.789 177.300 -0.423 0.000 1.193 305 P CA -0.231 62.570 63.100 -0.499 0.000 0.765 305 P CB 0.530 31.977 31.700 -0.422 0.000 0.823 306 V N 3.506 123.034 119.914 -0.643 0.000 2.585 306 V HA 0.191 4.313 4.120 0.003 0.000 0.296 306 V C 0.863 176.816 176.094 -0.235 0.000 1.035 306 V CA 0.538 62.463 62.300 -0.626 0.000 1.084 306 V CB 0.213 31.689 31.823 -0.578 0.000 0.953 306 V HN 0.719 nan 8.190 nan 0.000 0.483 307 S N 4.263 119.914 115.700 -0.081 0.000 2.638 307 S HA 0.546 5.017 4.470 0.003 0.000 0.302 307 S C -0.691 173.954 174.600 0.074 0.000 1.096 307 S CA -1.095 57.099 58.200 -0.011 0.000 0.953 307 S CB 1.674 64.871 63.200 -0.003 0.000 1.107 307 S HN 0.556 nan 8.310 nan 0.000 0.503 308 Q N 0.829 120.669 119.800 0.065 0.000 2.283 308 Q HA 0.183 4.524 4.340 0.003 0.000 0.301 308 Q C 0.612 176.689 176.000 0.127 0.000 1.063 308 Q CA 0.544 56.401 55.803 0.090 0.000 0.952 308 Q CB -0.291 28.490 28.738 0.072 0.000 1.166 308 Q HN 0.858 nan 8.270 nan 0.000 0.381 309 L N 0.299 121.600 121.223 0.130 0.000 4.496 309 L HA -0.290 4.052 4.340 0.003 0.000 0.419 309 L C 0.208 177.139 176.870 0.100 0.000 1.139 309 L CA 0.335 55.248 54.840 0.122 0.000 0.975 309 L CB -1.624 40.525 42.059 0.149 0.000 2.099 309 L HN 0.691 nan 8.230 nan 0.000 0.818 310 H N 0.954 120.059 119.070 0.059 0.000 2.562 310 H HA 0.394 4.952 4.556 0.003 0.000 0.352 310 H C 0.459 175.811 175.328 0.041 0.000 1.125 310 H CA 0.090 56.179 56.048 0.068 0.000 1.379 310 H CB 0.791 30.637 29.762 0.141 0.000 1.464 310 H HN 0.006 nan 8.280 nan 0.000 0.563 311 K N 3.202 123.363 120.400 -0.398 0.000 2.276 311 K HA 0.333 4.654 4.320 0.003 0.000 0.283 311 K C -0.890 175.733 176.600 0.039 0.000 1.044 311 K CA -0.265 55.910 56.287 -0.186 0.000 0.944 311 K CB 0.283 32.625 32.500 -0.262 0.000 1.012 311 K HN 0.653 nan 8.250 nan 0.000 0.472 312 C N -0.300 119.056 119.300 0.093 0.000 3.291 312 C HA 0.924 5.385 4.460 0.003 0.000 0.316 312 C C -0.874 174.135 174.990 0.031 0.000 1.391 312 C CA -1.124 57.941 59.018 0.079 0.000 1.394 312 C CB 0.933 28.733 27.740 0.100 0.000 1.744 312 C HN 0.822 nan 8.230 nan 0.000 0.461 313 A N 0.206 122.975 122.820 -0.086 0.000 2.469 313 A HA 0.923 5.244 4.320 0.003 0.000 0.299 313 A C -1.557 175.939 177.584 -0.146 0.000 1.098 313 A CA -0.443 51.655 52.037 0.102 0.000 0.737 313 A CB 0.980 20.119 19.000 0.231 0.000 1.312 313 A HN 0.897 nan 8.150 nan 0.000 0.414 314 F N 1.322 121.505 119.950 0.390 0.000 2.434 314 F HA 0.327 4.855 4.527 0.002 0.000 0.367 314 F C -0.419 175.438 175.800 0.094 0.000 1.093 314 F CA -0.337 57.769 58.000 0.176 0.000 1.085 314 F CB 1.128 40.121 39.000 -0.012 0.000 1.322 314 F HN 0.604 nan 8.300 nan 0.000 0.452 315 Y N 4.077 124.300 120.300 -0.128 0.000 2.402 315 Y HA 0.456 5.007 4.550 0.003 0.000 0.333 315 Y C -0.481 175.271 175.900 -0.245 0.000 1.076 315 Y CA -0.949 56.789 58.100 -0.602 0.000 1.299 315 Y CB 0.582 38.624 38.460 -0.698 0.000 1.197 315 Y HN 0.451 nan 8.280 nan 0.000 0.517 316 L N 7.630 128.396 121.223 -0.761 0.000 2.456 316 L HA 0.141 4.483 4.340 0.003 0.000 0.277 316 L C 0.521 176.768 176.870 -1.039 0.000 1.124 316 L CA 0.055 54.511 54.840 -0.640 0.000 0.880 316 L CB 0.044 41.884 42.059 -0.365 0.000 1.192 316 L HN 0.614 nan 8.230 nan 0.000 0.463 317 K N 3.251 123.244 120.400 -0.677 0.000 2.524 317 K HA -0.096 4.226 4.320 0.003 0.000 0.279 317 K C 0.082 176.496 176.600 -0.310 0.000 0.993 317 K CA 0.389 56.396 56.287 -0.467 0.000 1.030 317 K CB 0.240 32.640 32.500 -0.166 0.000 0.891 317 K HN 0.616 nan 8.250 nan 0.000 0.488 318 D N 0.828 121.154 120.400 -0.122 0.000 3.068 318 D HA -0.153 4.488 4.640 0.003 0.000 0.218 318 D C -0.548 175.735 176.300 -0.028 0.000 1.145 318 D CA 1.172 55.159 54.000 -0.022 0.000 0.896 318 D CB -1.155 39.623 40.800 -0.036 0.000 1.105 318 D HN 0.515 nan 8.370 nan 0.000 0.423 319 T N -0.387 114.133 114.554 -0.056 0.000 2.950 319 T HA 0.368 4.720 4.350 0.003 0.000 0.288 319 T C -0.145 174.634 174.700 0.130 0.000 1.035 319 T CA -0.482 61.599 62.100 -0.033 0.000 1.028 319 T CB 1.874 70.630 68.868 -0.187 0.000 1.109 319 T HN -0.084 nan 8.240 nan 0.000 0.514 320 E N 2.673 122.927 120.200 0.091 0.000 1.802 320 E HA 0.135 4.486 4.350 0.003 0.000 0.265 320 E C 0.570 177.261 176.600 0.153 0.000 1.168 320 E CA -0.243 56.221 56.400 0.108 0.000 1.033 320 E CB -0.529 29.202 29.700 0.052 0.000 1.095 320 E HN 0.586 nan 8.360 nan 0.000 0.436 321 R N 2.592 123.248 120.500 0.260 0.000 3.387 321 R HA -0.214 4.127 4.340 0.003 0.000 0.254 321 R C -0.659 175.859 176.300 0.364 0.000 1.006 321 R CA 0.624 56.910 56.100 0.311 0.000 0.677 321 R CB -1.967 28.471 30.300 0.230 0.000 1.063 321 R HN 0.330 nan 8.270 nan 0.000 0.453 322 M N 1.399 121.142 119.600 0.239 0.000 2.180 322 M HA 0.328 4.809 4.480 0.003 0.000 0.358 322 M C -0.230 176.130 176.300 0.101 0.000 1.233 322 M CA -0.205 55.200 55.300 0.174 0.000 1.114 322 M CB 0.533 33.157 32.600 0.039 0.000 1.594 322 M HN 0.112 nan 8.290 nan 0.000 0.467 323 Y N 1.334 121.759 120.300 0.209 0.000 2.468 323 Y HA 0.450 5.001 4.550 0.003 0.000 0.342 323 Y C -0.105 175.929 175.900 0.223 0.000 1.021 323 Y CA -1.139 57.104 58.100 0.238 0.000 1.079 323 Y CB 1.718 40.341 38.460 0.271 0.000 1.226 323 Y HN 0.515 nan 8.280 nan 0.000 0.460 324 L N 3.054 124.491 121.223 0.356 0.000 2.513 324 L HA 0.232 4.573 4.340 0.003 0.000 0.272 324 L C -0.527 176.641 176.870 0.496 0.000 1.187 324 L CA 0.469 55.474 54.840 0.275 0.000 0.895 324 L CB -0.216 41.890 42.059 0.079 0.000 1.147 324 L HN 0.771 nan 8.230 nan 0.000 0.483 325 C N 6.339 125.884 119.300 0.409 0.000 2.783 325 C HA 0.534 4.995 4.460 0.003 0.000 0.312 325 C C -0.491 174.694 174.990 0.325 0.000 1.182 325 C CA -1.235 58.012 59.018 0.381 0.000 1.432 325 C CB 1.120 29.036 27.740 0.293 0.000 1.933 325 C HN 0.925 nan 8.230 nan 0.000 0.473 326 L N 3.756 125.118 121.223 0.232 0.000 2.357 326 L HA 0.793 5.135 4.340 0.003 0.000 0.273 326 L C -0.416 176.494 176.870 0.067 0.000 1.080 326 L CA 0.349 55.296 54.840 0.178 0.000 0.803 326 L CB 1.744 43.883 42.059 0.134 0.000 1.174 326 L HN 0.692 nan 8.230 nan 0.000 0.443 327 S N 2.741 118.498 115.700 0.094 0.000 2.746 327 S HA 0.353 4.825 4.470 0.003 0.000 0.273 327 S C -0.091 174.555 174.600 0.076 0.000 1.172 327 S CA -0.392 57.842 58.200 0.057 0.000 1.116 327 S CB 0.532 63.779 63.200 0.078 0.000 1.057 327 S HN 1.000 nan 8.310 nan 0.000 0.483 328 Q N 2.505 122.334 119.800 0.048 0.000 1.881 328 Q HA -0.291 4.051 4.340 0.003 0.000 0.372 328 Q C 0.503 176.566 176.000 0.105 0.000 0.737 328 Q CA 2.178 58.018 55.803 0.061 0.000 0.914 328 Q CB -1.234 27.543 28.738 0.065 0.000 2.970 328 Q HN 0.845 nan 8.270 nan 0.000 0.753 329 E N 0.954 121.237 120.200 0.137 0.000 2.474 329 E HA 0.058 4.409 4.350 0.003 0.000 0.195 329 E C -0.213 176.583 176.600 0.327 0.000 1.039 329 E CA -0.052 56.469 56.400 0.201 0.000 0.881 329 E CB 0.422 30.208 29.700 0.144 0.000 0.970 329 E HN 0.082 nan 8.360 nan 0.000 0.486 330 R N 0.630 121.281 120.500 0.252 0.000 2.500 330 R HA 0.317 4.658 4.340 0.003 0.000 0.277 330 R C -0.113 176.301 176.300 0.190 0.000 1.026 330 R CA -0.696 55.542 56.100 0.230 0.000 1.058 330 R CB 0.822 31.223 30.300 0.167 0.000 1.078 330 R HN 0.093 nan 8.270 nan 0.000 0.509 331 I N 4.707 125.354 120.570 0.130 0.000 2.330 331 I HA 0.349 4.521 4.170 0.003 0.000 0.289 331 I C 0.782 176.958 176.117 0.099 0.000 1.001 331 I CA -0.508 60.874 61.300 0.136 0.000 1.193 331 I CB 0.756 38.812 38.000 0.093 0.000 1.345 331 I HN 0.585 nan 8.210 nan 0.000 0.461 332 I N 4.531 125.185 120.570 0.140 0.000 3.522 332 I HA 0.612 4.783 4.170 0.003 0.000 0.292 332 I C -0.633 175.578 176.117 0.157 0.000 1.147 332 I CA -1.017 60.364 61.300 0.136 0.000 1.032 332 I CB 1.831 39.935 38.000 0.174 0.000 1.337 332 I HN 0.542 nan 8.210 nan 0.000 0.496 333 Q N 0.838 120.734 119.800 0.159 0.000 2.309 333 Q HA 0.598 4.940 4.340 0.003 0.000 0.264 333 Q C -1.960 174.205 176.000 0.274 0.000 1.008 333 Q CA -0.528 55.385 55.803 0.183 0.000 0.853 333 Q CB 2.738 31.526 28.738 0.084 0.000 1.314 333 Q HN 0.640 nan 8.270 nan 0.000 0.448 334 F N 0.955 120.997 119.950 0.154 0.000 2.556 334 F HA 0.265 4.794 4.527 0.002 0.000 0.314 334 F C -0.625 175.289 175.800 0.189 0.000 1.106 334 F CA -0.691 57.393 58.000 0.139 0.000 0.911 334 F CB 2.661 41.729 39.000 0.113 0.000 1.190 334 F HN 0.699 nan 8.300 nan 0.000 0.448 335 Q N 3.866 123.574 119.800 -0.154 0.000 2.296 335 Q HA 0.599 4.941 4.340 0.003 0.000 0.262 335 Q C -0.491 175.604 176.000 0.158 0.000 0.981 335 Q CA -0.515 55.306 55.803 0.030 0.000 0.905 335 Q CB 1.155 29.826 28.738 -0.111 0.000 1.186 335 Q HN 0.797 nan 8.270 nan 0.000 0.399 336 A N 3.181 126.147 122.820 0.243 0.000 2.366 336 A HA 0.375 4.696 4.320 0.003 0.000 0.249 336 A C -0.047 177.590 177.584 0.089 0.000 1.084 336 A CA -0.060 52.054 52.037 0.129 0.000 0.794 336 A CB 0.421 19.463 19.000 0.069 0.000 1.034 336 A HN 0.809 nan 8.150 nan 0.000 0.491 337 T N -0.311 114.274 114.554 0.051 0.000 2.829 337 T HA 0.558 4.910 4.350 0.003 0.000 0.282 337 T C -1.864 172.847 174.700 0.018 0.000 0.990 337 T CA -1.642 60.478 62.100 0.035 0.000 1.028 337 T CB 1.538 70.426 68.868 0.033 0.000 0.951 337 T HN 0.442 nan 8.240 nan 0.000 0.460 338 P HA 0.029 nan 4.420 nan 0.000 0.225 338 P C 0.412 177.711 177.300 -0.002 0.000 1.148 338 P CA 0.167 63.273 63.100 0.009 0.000 0.779 338 P CB -0.500 31.205 31.700 0.008 0.000 0.780 339 C N 0.495 119.792 119.300 -0.004 0.000 2.305 339 C HA -0.055 4.407 4.460 0.003 0.000 0.273 339 C C -0.857 174.128 174.990 -0.009 0.000 0.807 339 C CA -0.460 58.552 59.018 -0.010 0.000 2.910 339 C CB -1.567 26.162 27.740 -0.018 0.000 1.670 339 C HN 0.307 nan 8.230 nan 0.000 0.354 340 P HA -0.117 nan 4.420 nan 0.000 0.216 340 P C 1.494 178.789 177.300 -0.008 0.000 1.153 340 P CA 1.796 64.892 63.100 -0.007 0.000 0.848 340 P CB 0.012 31.709 31.700 -0.005 0.000 0.787 341 K N 0.736 121.129 120.400 -0.010 0.000 1.990 341 K HA -0.156 4.166 4.320 0.003 0.000 0.225 341 K C 1.022 177.615 176.600 -0.012 0.000 1.053 341 K CA 1.399 57.679 56.287 -0.011 0.000 0.982 341 K CB -0.555 31.937 32.500 -0.014 0.000 0.734 341 K HN 0.435 nan 8.250 nan 0.000 0.448 342 E N 0.415 120.607 120.200 -0.014 0.000 2.256 342 E HA 0.166 4.518 4.350 0.003 0.000 0.268 342 E C -0.243 176.348 176.600 -0.015 0.000 0.877 342 E CA -0.460 55.931 56.400 -0.014 0.000 0.757 342 E CB 1.800 31.490 29.700 -0.016 0.000 1.183 342 E HN 0.123 nan 8.360 nan 0.000 0.418 343 Q N 1.178 120.969 119.800 -0.014 0.000 2.378 343 Q HA -0.082 4.260 4.340 0.003 0.000 0.205 343 Q C 0.909 176.898 176.000 -0.018 0.000 0.954 343 Q CA 0.819 56.614 55.803 -0.014 0.000 0.901 343 Q CB 0.034 28.765 28.738 -0.012 0.000 0.981 343 Q HN 0.514 nan 8.270 nan 0.000 0.483 344 N N 0.707 119.396 118.700 -0.019 0.000 2.362 344 N HA 0.004 4.746 4.740 0.003 0.000 0.211 344 N C -0.683 174.811 175.510 -0.026 0.000 1.170 344 N CA 0.242 53.279 53.050 -0.022 0.000 0.828 344 N CB 0.256 38.732 38.487 -0.019 0.000 1.034 344 N HN -0.005 nan 8.380 nan 0.000 0.475 345 K N -0.101 120.283 120.400 -0.026 0.000 2.502 345 K HA 0.370 4.691 4.320 0.003 0.000 0.257 345 K C -1.146 175.437 176.600 -0.029 0.000 0.938 345 K CA -0.562 55.706 56.287 -0.031 0.000 0.819 345 K CB 2.327 34.806 32.500 -0.034 0.000 1.333 345 K HN 0.055 nan 8.250 nan 0.000 0.434 346 E N 1.672 121.848 120.200 -0.040 0.000 2.256 346 E HA 0.278 4.629 4.350 0.003 0.000 0.268 346 E C -1.375 175.173 176.600 -0.087 0.000 0.877 346 E CA -0.926 55.448 56.400 -0.043 0.000 0.757 346 E CB 2.141 31.832 29.700 -0.014 0.000 1.183 346 E HN 0.289 nan 8.360 nan 0.000 0.418 347 M N 4.621 124.181 119.600 -0.066 0.000 2.188 347 M HA 0.336 4.818 4.480 0.003 0.000 0.354 347 M C -0.778 175.459 176.300 -0.104 0.000 1.342 347 M CA -0.050 55.205 55.300 -0.075 0.000 1.117 347 M CB 0.240 32.818 32.600 -0.038 0.000 1.670 347 M HN 0.473 nan 8.290 nan 0.000 0.466 348 I N 1.249 121.729 120.570 -0.150 0.000 2.797 348 I HA 0.530 4.702 4.170 0.003 0.000 0.307 348 I C -0.058 175.993 176.117 -0.111 0.000 1.033 348 I CA -1.030 60.164 61.300 -0.177 0.000 1.071 348 I CB 1.627 39.418 38.000 -0.349 0.000 1.255 348 I HN 0.568 nan 8.210 nan 0.000 0.445 349 N N 2.636 121.286 118.700 -0.084 0.000 2.441 349 N HA -0.054 4.688 4.740 0.003 0.000 0.251 349 N C 0.274 175.671 175.510 -0.188 0.000 1.242 349 N CA 0.098 53.041 53.050 -0.178 0.000 0.898 349 N CB 0.907 39.178 38.487 -0.361 0.000 1.100 349 N HN 0.697 nan 8.380 nan 0.000 0.443 350 D N 2.508 122.788 120.400 -0.199 0.000 2.178 350 D HA -0.087 4.555 4.640 0.003 0.000 0.201 350 D C 1.508 177.652 176.300 -0.262 0.000 0.980 350 D CA 0.981 54.861 54.000 -0.200 0.000 0.842 350 D CB -0.399 40.299 40.800 -0.170 0.000 0.948 350 D HN 0.791 nan 8.370 nan 0.000 0.472 351 G N 0.092 108.731 108.800 -0.269 0.000 2.625 351 G HA2 -0.001 3.961 3.960 0.003 0.000 0.214 351 G HA3 -0.001 3.961 3.960 0.003 0.000 0.214 351 G C 1.288 176.006 174.900 -0.304 0.000 1.132 351 G CA 0.675 45.593 45.100 -0.304 0.000 0.782 351 G HN 0.346 nan 8.290 nan 0.000 0.538 352 A N -0.341 122.364 122.820 -0.192 0.000 2.348 352 A HA 0.546 4.868 4.320 0.003 0.000 0.224 352 A C 1.150 178.702 177.584 -0.052 0.000 1.227 352 A CA 0.206 52.248 52.037 0.008 0.000 0.885 352 A CB 0.181 19.242 19.000 0.102 0.000 0.933 352 A HN 0.227 nan 8.150 nan 0.000 0.506 353 S N -0.101 115.421 115.700 -0.298 0.000 2.429 353 S HA 0.544 5.015 4.470 0.003 0.000 0.302 353 S C -1.346 173.026 174.600 -0.380 0.000 1.115 353 S CA -0.419 57.652 58.200 -0.216 0.000 1.095 353 S CB 0.061 63.143 63.200 -0.196 0.000 0.987 353 S HN 0.341 nan 8.310 nan 0.000 0.474 354 W N 2.405 123.714 121.300 0.015 0.000 2.736 354 W HA 0.421 5.083 4.660 0.003 0.000 0.335 354 W C -0.115 176.332 176.519 -0.120 0.000 1.059 354 W CA -0.700 56.646 57.345 0.003 0.000 1.226 354 W CB 1.641 31.221 29.460 0.201 0.000 1.416 354 W HN 0.364 nan 8.180 nan 0.000 0.505 355 T N 4.144 118.591 114.554 -0.178 0.000 2.799 355 T HA 0.504 4.856 4.350 0.003 0.000 0.286 355 T C -0.636 173.892 174.700 -0.285 0.000 0.973 355 T CA -0.442 61.403 62.100 -0.424 0.000 1.035 355 T CB 0.958 69.194 68.868 -1.054 0.000 0.932 355 T HN 0.350 nan 8.240 nan 0.000 0.469 356 I N 3.762 124.313 120.570 -0.032 0.000 2.493 356 I HA 0.750 4.921 4.170 0.003 0.000 0.298 356 I C -1.129 175.049 176.117 0.101 0.000 0.998 356 I CA -1.244 60.117 61.300 0.101 0.000 1.137 356 I CB 1.037 39.151 38.000 0.189 0.000 1.310 356 I HN 0.665 nan 8.210 nan 0.000 0.445 357 I N 5.326 125.977 120.570 0.135 0.000 2.722 357 I HA 0.290 4.461 4.170 0.003 0.000 0.292 357 I C -0.683 175.489 176.117 0.093 0.000 1.267 357 I CA -0.211 61.164 61.300 0.125 0.000 1.036 357 I CB 2.198 40.303 38.000 0.175 0.000 1.281 357 I HN 0.516 nan 8.210 nan 0.000 0.423 358 S N 3.679 119.418 115.700 0.065 0.000 2.572 358 S HA 0.400 4.871 4.470 0.003 0.000 0.279 358 S C -0.195 174.411 174.600 0.010 0.000 1.341 358 S CA -0.137 58.088 58.200 0.041 0.000 1.043 358 S CB 1.137 64.357 63.200 0.033 0.000 0.887 358 S HN 0.663 nan 8.310 nan 0.000 0.516 359 T N 1.773 116.325 114.554 -0.005 0.000 2.906 359 T HA 0.579 4.930 4.350 0.003 0.000 0.295 359 T C -0.954 173.683 174.700 -0.105 0.000 1.075 359 T CA -0.607 61.478 62.100 -0.025 0.000 1.005 359 T CB 1.810 70.736 68.868 0.096 0.000 1.136 359 T HN 0.597 nan 8.240 nan 0.000 0.498 360 D N 0.578 120.831 120.400 -0.246 0.000 2.664 360 D HA 0.529 5.170 4.640 0.003 0.000 0.292 360 D C -1.411 174.702 176.300 -0.312 0.000 1.214 360 D CA -0.520 53.304 54.000 -0.292 0.000 0.932 360 D CB 1.968 42.574 40.800 -0.323 0.000 1.420 360 D HN 0.434 nan 8.370 nan 0.000 0.471 361 K N 0.463 120.763 120.400 -0.167 0.000 2.561 361 K HA 0.683 5.004 4.320 0.003 0.000 0.254 361 K C -2.022 174.570 176.600 -0.012 0.000 0.942 361 K CA -0.604 55.639 56.287 -0.073 0.000 0.818 361 K CB 1.638 34.074 32.500 -0.106 0.000 1.306 361 K HN 0.381 nan 8.250 nan 0.000 0.435 362 A N 3.300 126.144 122.820 0.040 0.000 2.330 362 A HA 0.552 4.874 4.320 0.003 0.000 0.327 362 A C -1.143 176.309 177.584 -0.220 0.000 1.155 362 A CA -0.552 51.439 52.037 -0.077 0.000 0.803 362 A CB 1.254 20.316 19.000 0.103 0.000 1.208 362 A HN 0.799 nan 8.150 nan 0.000 0.477 363 E N 1.495 121.413 120.200 -0.471 0.000 2.275 363 E HA 0.603 4.955 4.350 0.003 0.000 0.270 363 E C -2.143 174.148 176.600 -0.515 0.000 0.882 363 E CA -0.401 55.807 56.400 -0.320 0.000 0.758 363 E CB 1.382 30.994 29.700 -0.146 0.000 1.195 363 E HN 0.627 nan 8.360 nan 0.000 0.419 364 Y N 1.569 122.003 120.300 0.222 0.000 2.373 364 Y HA 0.375 4.927 4.550 0.003 0.000 0.336 364 Y C -0.050 176.076 175.900 0.376 0.000 0.979 364 Y CA -0.843 57.465 58.100 0.346 0.000 1.080 364 Y CB 2.443 41.238 38.460 0.558 0.000 1.190 364 Y HN 0.433 nan 8.280 nan 0.000 0.446 365 T N 3.300 118.152 114.554 0.497 0.000 2.861 365 T HA 0.826 5.177 4.350 0.003 0.000 0.287 365 T C -1.191 173.797 174.700 0.480 0.000 1.003 365 T CA -0.549 61.751 62.100 0.334 0.000 0.977 365 T CB 0.584 69.545 68.868 0.154 0.000 0.996 365 T HN 0.515 nan 8.240 nan 0.000 0.448 366 F N 1.690 121.793 119.950 0.255 0.000 2.645 366 F HA 0.846 5.375 4.527 0.002 0.000 0.310 366 F C -1.883 173.967 175.800 0.082 0.000 1.102 366 F CA -1.642 56.468 58.000 0.183 0.000 0.952 366 F CB 1.435 40.588 39.000 0.255 0.000 1.326 366 F HN 0.720 nan 8.300 nan 0.000 0.456 367 Y N 0.610 120.888 120.300 -0.037 0.000 2.442 367 Y HA 0.387 4.939 4.550 0.003 0.000 0.330 367 Y C -1.342 174.464 175.900 -0.156 0.000 1.100 367 Y CA -0.966 57.054 58.100 -0.132 0.000 1.034 367 Y CB 2.101 40.459 38.460 -0.171 0.000 1.285 367 Y HN 0.785 nan 8.280 nan 0.000 0.440 368 E N 4.169 123.931 120.200 -0.730 0.000 1.814 368 E HA 0.189 4.540 4.350 0.003 0.000 0.264 368 E C 0.825 177.081 176.600 -0.573 0.000 1.179 368 E CA 0.299 56.392 56.400 -0.512 0.000 0.972 368 E CB 0.765 30.244 29.700 -0.369 0.000 1.077 368 E HN 0.948 nan 8.360 nan 0.000 0.417 369 G N 3.068 111.694 108.800 -0.290 0.000 2.432 369 G HA2 -0.200 3.761 3.960 0.003 0.000 0.219 369 G HA3 -0.200 3.761 3.960 0.003 0.000 0.219 369 G C 1.052 175.899 174.900 -0.089 0.000 1.135 369 G CA 0.467 45.512 45.100 -0.091 0.000 0.767 369 G HN 0.350 nan 8.290 nan 0.000 0.550 370 M N 0.934 120.457 119.600 -0.127 0.000 2.589 370 M HA 0.331 4.813 4.480 0.003 0.000 0.344 370 M C 0.915 177.160 176.300 -0.091 0.000 1.168 370 M CA 0.108 55.358 55.300 -0.083 0.000 0.956 370 M CB -0.231 32.330 32.600 -0.065 0.000 1.370 370 M HN 0.348 nan 8.290 nan 0.000 0.518 371 G N 1.704 110.423 108.800 -0.136 0.000 2.660 371 G HA2 -0.113 3.848 3.960 0.003 0.000 0.247 371 G HA3 -0.113 3.848 3.960 0.003 0.000 0.247 371 G C -3.105 171.721 174.900 -0.122 0.000 1.328 371 G CA -1.318 43.707 45.100 -0.126 0.000 0.884 371 G HN 0.179 nan 8.290 nan 0.000 0.531 372 P HA 0.414 nan 4.420 nan 0.000 0.266 372 P C 0.327 177.594 177.300 -0.055 0.000 1.195 372 P CA 0.342 63.397 63.100 -0.075 0.000 0.768 372 P CB 1.022 32.684 31.700 -0.064 0.000 0.838 373 V N 0.913 120.803 119.914 -0.040 0.000 3.074 373 V HA 0.407 4.528 4.120 0.003 0.000 0.314 373 V C 0.557 176.644 176.094 -0.010 0.000 1.117 373 V CA -0.622 61.659 62.300 -0.031 0.000 1.014 373 V CB 1.899 33.697 31.823 -0.043 0.000 1.057 373 V HN 0.422 nan 8.190 nan 0.000 0.438 374 L N 1.192 122.409 121.223 -0.010 0.000 2.463 374 L HA 0.527 4.869 4.340 0.003 0.000 0.219 374 L C 1.491 178.359 176.870 -0.003 0.000 1.088 374 L CA 0.841 55.680 54.840 -0.001 0.000 0.849 374 L CB 0.306 42.361 42.059 -0.006 0.000 1.012 374 L HN 0.977 nan 8.230 nan 0.000 0.468 375 A N 1.104 123.917 122.820 -0.013 0.000 2.371 375 A HA 0.444 4.766 4.320 0.003 0.000 0.257 375 A C -2.222 175.345 177.584 -0.028 0.000 1.089 375 A CA -1.216 50.808 52.037 -0.021 0.000 0.794 375 A CB -0.358 18.629 19.000 -0.023 0.000 1.029 375 A HN 0.005 nan 8.150 nan 0.000 0.488 376 P HA 0.071 nan 4.420 nan 0.000 0.268 376 P C 1.129 178.362 177.300 -0.112 0.000 1.208 376 P CA 0.051 63.103 63.100 -0.079 0.000 0.777 376 P CB 0.472 32.108 31.700 -0.107 0.000 0.875 377 V N -0.525 119.278 119.914 -0.185 0.000 2.970 377 V HA -0.040 4.082 4.120 0.003 0.000 0.260 377 V C 1.046 177.058 176.094 -0.137 0.000 1.100 377 V CA 1.513 63.710 62.300 -0.172 0.000 1.122 377 V CB -1.943 29.596 31.823 -0.472 0.000 0.721 377 V HN 0.693 nan 8.190 nan 0.000 0.483 378 T N -1.862 112.504 114.554 -0.314 0.000 2.881 378 T HA 0.560 4.912 4.350 0.003 0.000 0.278 378 T C -2.603 171.947 174.700 -0.251 0.000 0.982 378 T CA -1.848 60.011 62.100 -0.403 0.000 0.989 378 T CB 0.618 69.053 68.868 -0.721 0.000 1.058 378 T HN 0.232 nan 8.240 nan 0.000 0.529 379 P HA 0.200 nan 4.420 nan 0.000 0.261 379 P C -0.743 176.386 177.300 -0.286 0.000 1.183 379 P CA -0.259 62.674 63.100 -0.278 0.000 0.761 379 P CB 0.137 31.733 31.700 -0.174 0.000 0.785 380 V N 7.316 127.048 119.914 -0.305 0.000 2.427 380 V HA 0.174 4.295 4.120 0.003 0.000 0.268 380 V C -1.571 174.453 176.094 -0.116 0.000 1.046 380 V CA -1.478 60.676 62.300 -0.244 0.000 0.970 380 V CB 0.496 32.419 31.823 0.166 0.000 1.001 380 V HN 0.571 nan 8.190 nan 0.000 0.476 381 P HA 0.253 nan 4.420 nan 0.000 0.272 381 P C -0.829 176.562 177.300 0.152 0.000 1.223 381 P CA -0.017 63.102 63.100 0.031 0.000 0.784 381 P CB 1.372 33.177 31.700 0.175 0.000 0.923 382 V N 0.118 120.138 119.914 0.177 0.000 2.577 382 V HA 0.460 4.581 4.120 0.003 0.000 0.303 382 V C -0.343 175.868 176.094 0.194 0.000 1.042 382 V CA -1.015 61.381 62.300 0.160 0.000 0.872 382 V CB 1.729 33.606 31.823 0.091 0.000 0.998 382 V HN 0.206 nan 8.190 nan 0.000 0.423 383 V N 3.596 123.644 119.914 0.223 0.000 2.350 383 V HA 0.401 4.523 4.120 0.003 0.000 0.276 383 V C 0.997 177.172 176.094 0.134 0.000 1.028 383 V CA -0.055 62.394 62.300 0.248 0.000 0.860 383 V CB 0.847 32.799 31.823 0.214 0.000 0.990 383 V HN 1.032 nan 8.190 nan 0.000 0.453 384 E N 2.678 122.943 120.200 0.109 0.000 2.033 384 E HA 0.005 4.356 4.350 0.003 0.000 0.189 384 E C 0.972 177.612 176.600 0.067 0.000 0.979 384 E CA 1.182 57.621 56.400 0.064 0.000 0.802 384 E CB 0.218 29.942 29.700 0.041 0.000 0.763 384 E HN 0.882 nan 8.360 nan 0.000 0.449 385 S N -1.483 114.268 115.700 0.084 0.000 2.596 385 S HA 0.611 5.082 4.470 0.003 0.000 0.270 385 S C -1.486 173.164 174.600 0.084 0.000 1.155 385 S CA -1.067 57.175 58.200 0.071 0.000 0.827 385 S CB 1.121 64.355 63.200 0.056 0.000 1.130 385 S HN -0.026 nan 8.310 nan 0.000 0.467 386 L N 1.564 122.831 121.223 0.073 0.000 2.362 386 L HA 0.717 5.058 4.340 0.003 0.000 0.275 386 L C -0.582 176.340 176.870 0.086 0.000 0.998 386 L CA -0.042 54.848 54.840 0.084 0.000 0.820 386 L CB 1.739 43.853 42.059 0.092 0.000 1.270 386 L HN 0.965 nan 8.230 nan 0.000 0.415 387 Q N 2.591 122.448 119.800 0.094 0.000 2.292 387 Q HA 0.515 4.857 4.340 0.003 0.000 0.270 387 Q C -1.670 174.395 176.000 0.108 0.000 1.024 387 Q CA -0.235 55.620 55.803 0.087 0.000 0.768 387 Q CB 1.831 30.611 28.738 0.069 0.000 1.250 387 Q HN 0.632 nan 8.270 nan 0.000 0.447 388 L N 4.245 125.540 121.223 0.120 0.000 2.349 388 L HA 0.472 4.813 4.340 0.003 0.000 0.275 388 L C -0.549 176.380 176.870 0.097 0.000 1.115 388 L CA 0.017 54.944 54.840 0.145 0.000 0.820 388 L CB 0.894 43.056 42.059 0.170 0.000 1.135 388 L HN 0.865 nan 8.230 nan 0.000 0.445 389 N N 1.773 120.527 118.700 0.090 0.000 2.525 389 N HA 0.755 5.497 4.740 0.003 0.000 0.288 389 N C -0.511 175.037 175.510 0.063 0.000 1.242 389 N CA -0.561 52.528 53.050 0.065 0.000 0.905 389 N CB 1.750 40.268 38.487 0.052 0.000 1.258 389 N HN 0.670 nan 8.380 nan 0.000 0.551 390 G N -0.137 108.693 108.800 0.049 0.000 3.069 390 G HA2 0.447 4.409 3.960 0.003 0.000 0.235 390 G HA3 0.447 4.409 3.960 0.003 0.000 0.235 390 G C 0.004 174.927 174.900 0.037 0.000 3.841 390 G CA -0.108 45.020 45.100 0.046 0.000 0.498 390 G HN 1.029 nan 8.290 nan 0.000 0.354 391 G N -0.419 108.399 108.800 0.030 0.000 2.460 391 G HA2 0.485 4.447 3.960 0.003 0.000 0.207 391 G HA3 0.485 4.447 3.960 0.003 0.000 0.207 391 G C 0.881 175.796 174.900 0.024 0.000 1.170 391 G CA 0.675 45.792 45.100 0.029 0.000 1.151 391 G HN 1.906 nan 8.290 nan 0.000 0.575 392 G N -0.958 107.856 108.800 0.024 0.000 2.516 392 G HA2 0.428 4.389 3.960 0.003 0.000 0.276 392 G HA3 0.428 4.389 3.960 0.003 0.000 0.276 392 G C 0.611 175.524 174.900 0.022 0.000 1.390 392 G CA 1.037 46.149 45.100 0.020 0.000 1.050 392 G HN 0.846 nan 8.290 nan 0.000 0.519 393 D N -2.064 118.347 120.400 0.019 0.000 2.269 393 D HA -0.043 4.598 4.640 0.003 0.000 0.208 393 D C 1.096 177.410 176.300 0.024 0.000 0.963 393 D CA 0.353 54.365 54.000 0.020 0.000 0.864 393 D CB 0.126 40.936 40.800 0.016 0.000 0.936 393 D HN 0.122 nan 8.370 nan 0.000 0.505 394 V N 0.608 120.534 119.914 0.020 0.000 2.481 394 V HA 0.596 4.718 4.120 0.003 0.000 0.286 394 V C 0.397 176.507 176.094 0.026 0.000 1.042 394 V CA -1.273 61.038 62.300 0.018 0.000 0.928 394 V CB 1.305 33.131 31.823 0.004 0.000 0.986 394 V HN 0.099 nan 8.190 nan 0.000 0.462 395 A N 6.807 129.646 122.820 0.033 0.000 2.484 395 A HA 0.577 4.899 4.320 0.003 0.000 0.268 395 A C 0.009 177.602 177.584 0.015 0.000 1.114 395 A CA 0.002 52.066 52.037 0.045 0.000 0.780 395 A CB -0.301 18.746 19.000 0.077 0.000 1.061 395 A HN 0.709 nan 8.150 nan 0.000 0.505 396 M N 2.504 122.123 119.600 0.032 0.000 2.456 396 M HA 0.460 4.942 4.480 0.003 0.000 0.324 396 M C -1.028 175.303 176.300 0.052 0.000 1.124 396 M CA -0.842 54.474 55.300 0.027 0.000 0.959 396 M CB 1.337 33.955 32.600 0.031 0.000 1.692 396 M HN 0.575 nan 8.290 nan 0.000 0.444 397 L N 2.198 123.455 121.223 0.057 0.000 2.313 397 L HA 0.441 4.782 4.340 0.003 0.000 0.283 397 L C -0.254 176.659 176.870 0.072 0.000 1.013 397 L CA -0.014 54.879 54.840 0.088 0.000 0.816 397 L CB 1.284 43.409 42.059 0.110 0.000 1.236 397 L HN 0.736 nan 8.230 nan 0.000 0.419 398 E N 4.049 124.294 120.200 0.074 0.000 2.200 398 E HA 0.434 4.786 4.350 0.003 0.000 0.283 398 E C -1.533 175.113 176.600 0.076 0.000 1.015 398 E CA -0.707 55.734 56.400 0.067 0.000 0.819 398 E CB 0.924 30.664 29.700 0.066 0.000 1.081 398 E HN 0.511 nan 8.360 nan 0.000 0.397 399 L N 3.847 125.116 121.223 0.077 0.000 2.296 399 L HA 0.328 4.670 4.340 0.003 0.000 0.286 399 L C 0.163 177.189 176.870 0.260 0.000 1.023 399 L CA -0.415 54.497 54.840 0.120 0.000 0.812 399 L CB 1.722 43.786 42.059 0.008 0.000 1.223 399 L HN 0.517 nan 8.230 nan 0.000 0.421 400 T N -0.346 114.353 114.554 0.242 0.000 2.797 400 T HA 0.948 5.300 4.350 0.003 0.000 0.279 400 T C 0.070 174.883 174.700 0.188 0.000 0.991 400 T CA -0.085 62.147 62.100 0.220 0.000 0.979 400 T CB 1.893 70.824 68.868 0.104 0.000 0.943 400 T HN 0.830 nan 8.240 nan 0.000 0.444 401 G N 2.094 110.879 108.800 -0.026 0.000 2.512 401 G HA2 0.515 4.476 3.960 0.003 0.000 0.186 401 G HA3 0.515 4.476 3.960 0.003 0.000 0.186 401 G C -1.936 172.626 174.900 -0.564 0.000 1.189 401 G CA -0.814 44.153 45.100 -0.223 0.000 0.994 401 G HN 0.830 nan 8.290 nan 0.000 0.506 402 Q N -0.179 119.235 119.800 -0.644 0.000 2.456 402 Q HA 0.464 4.805 4.340 0.003 0.000 0.283 402 Q C -0.761 174.960 176.000 -0.465 0.000 1.084 402 Q CA -1.073 54.437 55.803 -0.489 0.000 0.801 402 Q CB 2.150 30.787 28.738 -0.168 0.000 1.434 402 Q HN 0.541 nan 8.270 nan 0.000 0.419 403 N N -0.115 118.436 118.700 -0.249 0.000 2.776 403 N HA -0.164 4.578 4.740 0.003 0.000 0.250 403 N C -1.066 174.497 175.510 0.088 0.000 1.112 403 N CA 0.948 53.952 53.050 -0.077 0.000 0.733 403 N CB -1.593 36.856 38.487 -0.062 0.000 1.097 403 N HN 0.508 nan 8.380 nan 0.000 0.558 404 F N 0.517 120.507 119.950 0.067 0.000 2.406 404 F HA 0.341 4.869 4.527 0.001 0.000 0.327 404 F C 1.378 177.252 175.800 0.123 0.000 1.153 404 F CA -0.169 57.901 58.000 0.117 0.000 1.218 404 F CB 1.049 40.172 39.000 0.205 0.000 1.215 404 F HN -0.194 nan 8.300 nan 0.000 0.570 405 T N 1.156 115.820 114.554 0.183 0.000 2.868 405 T HA 0.209 4.560 4.350 0.003 0.000 0.306 405 T C -2.245 172.198 174.700 -0.427 0.000 1.224 405 T CA -1.167 60.800 62.100 -0.222 0.000 1.012 405 T CB 2.083 70.890 68.868 -0.101 0.000 1.221 405 T HN 0.175 nan 8.240 nan 0.000 0.499 406 P HA 0.002 nan 4.420 nan 0.000 0.230 406 P C 0.794 178.015 177.300 -0.132 0.000 1.158 406 P CA 0.540 63.404 63.100 -0.393 0.000 0.769 406 P CB -0.141 31.338 31.700 -0.368 0.000 0.807 407 N N -0.460 118.177 118.700 -0.104 0.000 2.362 407 N HA 0.001 4.742 4.740 0.003 0.000 0.204 407 N C -0.141 175.394 175.510 0.042 0.000 1.166 407 N CA 0.198 53.237 53.050 -0.017 0.000 0.831 407 N CB -0.810 37.671 38.487 -0.011 0.000 1.008 407 N HN 0.141 nan 8.380 nan 0.000 0.472 408 L N 0.233 121.483 121.223 0.045 0.000 2.325 408 L HA 0.552 4.894 4.340 0.003 0.000 0.278 408 L C 0.095 177.024 176.870 0.098 0.000 1.023 408 L CA -0.948 53.948 54.840 0.093 0.000 0.811 408 L CB 1.429 43.533 42.059 0.074 0.000 1.249 408 L HN -0.030 nan 8.230 nan 0.000 0.431 409 R N 1.932 122.530 120.500 0.164 0.000 2.621 409 R HA 0.493 4.834 4.340 0.003 0.000 0.292 409 R C -1.091 175.364 176.300 0.258 0.000 0.969 409 R CA -0.902 55.305 56.100 0.180 0.000 0.887 409 R CB 2.199 32.625 30.300 0.209 0.000 1.180 409 R HN 0.268 nan 8.270 nan 0.000 0.450 410 V N 2.852 122.866 119.914 0.165 0.000 2.508 410 V HA 0.167 4.289 4.120 0.003 0.000 0.281 410 V C -0.444 175.821 176.094 0.285 0.000 1.041 410 V CA -0.276 62.127 62.300 0.171 0.000 1.016 410 V CB 0.308 32.166 31.823 0.058 0.000 0.984 410 V HN 0.530 nan 8.190 nan 0.000 0.478 411 W N 4.313 125.642 121.300 0.049 0.000 2.478 411 W HA 0.630 5.291 4.660 0.002 0.000 0.318 411 W C -0.581 176.004 176.519 0.110 0.000 1.062 411 W CA -0.893 56.538 57.345 0.144 0.000 1.210 411 W CB 1.172 30.690 29.460 0.098 0.000 1.325 411 W HN 0.351 nan 8.180 nan 0.000 0.496 412 F N 3.259 123.386 119.950 0.295 0.000 2.361 412 F HA 0.515 5.041 4.527 -0.002 0.000 0.364 412 F C 1.240 177.319 175.800 0.465 0.000 1.120 412 F CA 0.008 58.203 58.000 0.325 0.000 1.102 412 F CB 0.566 39.795 39.000 0.382 0.000 1.183 412 F HN 0.668 nan 8.300 nan 0.000 0.476 413 G N 3.551 112.621 108.800 0.450 0.000 2.672 413 G HA2 -0.407 3.555 3.960 0.003 0.000 0.324 413 G HA3 -0.407 3.555 3.960 0.003 0.000 0.324 413 G C 0.665 175.867 174.900 0.502 0.000 1.286 413 G CA 0.721 46.072 45.100 0.419 0.000 1.004 413 G HN 0.756 nan 8.290 nan 0.000 0.548 414 D N 0.459 121.150 120.400 0.484 0.000 2.370 414 D HA 0.298 4.939 4.640 0.003 0.000 0.230 414 D C 0.558 177.098 176.300 0.399 0.000 1.143 414 D CA 0.272 54.575 54.000 0.505 0.000 0.834 414 D CB -0.013 40.980 40.800 0.323 0.000 0.944 414 D HN 0.498 nan 8.370 nan 0.000 0.504 415 V N 0.824 120.913 119.914 0.291 0.000 2.334 415 V HA 0.184 4.305 4.120 0.003 0.000 0.281 415 V C 0.291 176.199 176.094 -0.310 0.000 1.016 415 V CA -1.088 61.157 62.300 -0.093 0.000 0.832 415 V CB 1.287 33.005 31.823 -0.175 0.000 0.999 415 V HN 0.120 nan 8.190 nan 0.000 0.439 416 E N 3.283 122.882 120.200 -1.002 0.000 2.376 416 E HA 0.466 4.818 4.350 0.003 0.000 0.266 416 E C -0.019 176.286 176.600 -0.491 0.000 1.009 416 E CA -0.160 55.491 56.400 -1.248 0.000 0.902 416 E CB 0.930 29.786 29.700 -1.406 0.000 0.972 416 E HN 0.858 nan 8.360 nan 0.000 0.439 417 A N 4.584 127.251 122.820 -0.254 0.000 2.325 417 A HA 0.220 4.541 4.320 0.003 0.000 0.333 417 A C -0.235 177.298 177.584 -0.085 0.000 1.155 417 A CA -0.630 51.338 52.037 -0.114 0.000 0.814 417 A CB 1.050 20.078 19.000 0.047 0.000 1.206 417 A HN 0.792 nan 8.150 nan 0.000 0.482 418 E N 1.164 121.315 120.200 -0.083 0.000 2.498 418 E HA 0.137 4.489 4.350 0.003 0.000 0.252 418 E C -0.672 175.924 176.600 -0.006 0.000 1.025 418 E CA 0.645 57.018 56.400 -0.045 0.000 0.938 418 E CB 0.261 29.933 29.700 -0.047 0.000 0.947 418 E HN 0.550 nan 8.360 nan 0.000 0.478 419 T N 4.894 119.455 114.554 0.013 0.000 2.841 419 T HA 0.435 4.786 4.350 0.003 0.000 0.283 419 T C -0.496 174.233 174.700 0.048 0.000 1.000 419 T CA -0.747 61.374 62.100 0.034 0.000 0.977 419 T CB 0.954 69.848 68.868 0.043 0.000 0.979 419 T HN 0.332 nan 8.240 nan 0.000 0.446 420 M N 3.264 122.896 119.600 0.052 0.000 2.114 420 M HA 0.372 4.854 4.480 0.003 0.000 0.332 420 M C -0.754 175.610 176.300 0.108 0.000 1.014 420 M CA -0.769 54.575 55.300 0.074 0.000 0.956 420 M CB 0.852 33.478 32.600 0.044 0.000 1.551 420 M HN 0.631 nan 8.290 nan 0.000 0.427 421 Y N 4.179 124.492 120.300 0.022 0.000 2.442 421 Y HA 0.316 4.868 4.550 0.003 0.000 0.330 421 Y C 0.537 176.470 175.900 0.055 0.000 1.129 421 Y CA 0.426 58.551 58.100 0.043 0.000 1.365 421 Y CB 0.645 39.134 38.460 0.049 0.000 1.233 421 Y HN 0.651 nan 8.280 nan 0.000 0.529 422 R N 4.301 124.481 120.500 -0.533 0.000 2.144 422 R HA 0.265 4.607 4.340 0.003 0.000 0.195 422 R C 0.047 175.896 176.300 -0.753 0.000 1.077 422 R CA 1.016 56.835 56.100 -0.468 0.000 1.120 422 R CB -0.674 29.516 30.300 -0.184 0.000 1.060 422 R HN 0.723 nan 8.270 nan 0.000 0.520 423 C N -3.661 115.205 119.300 -0.724 0.000 3.284 423 C HA 0.675 5.137 4.460 0.003 0.000 0.348 423 C C 1.659 176.623 174.990 -0.043 0.000 1.448 423 C CA -0.417 58.337 59.018 -0.439 0.000 1.223 423 C CB 0.909 28.554 27.740 -0.159 0.000 1.588 423 C HN 0.456 nan 8.230 nan 0.000 0.451 424 G N -0.199 108.675 108.800 0.123 0.000 2.527 424 G HA2 0.038 3.999 3.960 0.003 0.000 0.219 424 G HA3 0.038 3.999 3.960 0.003 0.000 0.219 424 G C 0.816 175.633 174.900 -0.138 0.000 1.117 424 G CA 1.509 46.686 45.100 0.128 0.000 0.759 424 G HN 0.890 nan 8.290 nan 0.000 0.556 425 E N -1.078 119.061 120.200 -0.103 0.000 2.539 425 E HA 0.288 4.640 4.350 0.003 0.000 0.215 425 E C 0.161 176.766 176.600 0.009 0.000 0.965 425 E CA -0.043 56.228 56.400 -0.215 0.000 1.019 425 E CB 1.228 30.860 29.700 -0.113 0.000 1.059 425 E HN 0.156 nan 8.360 nan 0.000 0.496 426 S N 0.125 115.976 115.700 0.252 0.000 2.572 426 S HA 0.690 5.162 4.470 0.003 0.000 0.274 426 S C -1.359 173.401 174.600 0.268 0.000 1.150 426 S CA -0.643 57.726 58.200 0.281 0.000 0.944 426 S CB 0.438 63.690 63.200 0.086 0.000 1.071 426 S HN 0.030 nan 8.310 nan 0.000 0.479 427 M N 4.228 123.930 119.600 0.170 0.000 2.484 427 M HA 0.528 5.009 4.480 0.003 0.000 0.289 427 M C -1.568 174.739 176.300 0.011 0.000 1.206 427 M CA -0.587 54.724 55.300 0.018 0.000 0.892 427 M CB 2.199 34.694 32.600 -0.175 0.000 1.712 427 M HN 0.457 nan 8.290 nan 0.000 0.462 428 L N 1.686 122.919 121.223 0.016 0.000 2.342 428 L HA 0.848 5.189 4.340 0.003 0.000 0.271 428 L C -0.717 176.170 176.870 0.028 0.000 1.008 428 L CA -0.811 54.044 54.840 0.025 0.000 0.818 428 L CB 2.030 44.104 42.059 0.025 0.000 1.296 428 L HN 0.929 nan 8.230 nan 0.000 0.427 429 C N -0.262 119.065 119.300 0.044 0.000 3.090 429 C HA 0.707 5.168 4.460 0.003 0.000 0.305 429 C C -0.302 174.704 174.990 0.027 0.000 1.292 429 C CA -0.925 58.127 59.018 0.057 0.000 1.482 429 C CB 1.062 28.878 27.740 0.128 0.000 1.897 429 C HN 0.446 nan 8.230 nan 0.000 0.469 430 V N 2.916 122.817 119.914 -0.022 0.000 2.427 430 V HA 0.235 4.357 4.120 0.003 0.000 0.268 430 V C 0.495 176.445 176.094 -0.239 0.000 1.046 430 V CA -0.040 62.206 62.300 -0.090 0.000 0.970 430 V CB 0.949 32.723 31.823 -0.081 0.000 1.001 430 V HN 0.784 nan 8.190 nan 0.000 0.476 431 V N 9.114 128.852 119.914 -0.294 0.000 2.493 431 V HA 0.068 4.190 4.120 0.003 0.000 0.292 431 V C -1.651 174.194 176.094 -0.415 0.000 1.016 431 V CA -0.871 61.072 62.300 -0.596 0.000 1.097 431 V CB 0.281 31.874 31.823 -0.383 0.000 0.947 431 V HN 0.788 nan 8.190 nan 0.000 0.479 432 P HA 0.078 nan 4.420 nan 0.000 0.269 432 P C -0.360 176.926 177.300 -0.023 0.000 1.217 432 P CA -0.313 62.635 63.100 -0.253 0.000 0.783 432 P CB 0.405 31.930 31.700 -0.291 0.000 0.898 433 D N 0.610 120.972 120.400 -0.065 0.000 2.414 433 D HA -0.038 4.604 4.640 0.003 0.000 0.242 433 D C 1.152 177.399 176.300 -0.088 0.000 1.129 433 D CA -0.116 53.876 54.000 -0.013 0.000 0.885 433 D CB 0.262 41.037 40.800 -0.042 0.000 1.198 433 D HN 0.151 nan 8.370 nan 0.000 0.437 434 I N 2.614 123.128 120.570 -0.094 0.000 2.502 434 I HA -0.233 3.939 4.170 0.003 0.000 0.258 434 I C 1.825 177.828 176.117 -0.190 0.000 1.172 434 I CA 1.707 62.849 61.300 -0.263 0.000 1.430 434 I CB -0.506 37.423 38.000 -0.119 0.000 1.086 434 I HN 0.507 nan 8.210 nan 0.000 0.440 435 S N -0.186 115.425 115.700 -0.148 0.000 2.501 435 S HA 0.226 4.697 4.470 0.003 0.000 0.220 435 S C 2.145 176.591 174.600 -0.256 0.000 0.997 435 S CA 0.474 58.567 58.200 -0.177 0.000 0.919 435 S CB -0.450 62.700 63.200 -0.084 0.000 0.778 435 S HN 0.569 nan 8.310 nan 0.000 0.523 436 A N 1.828 124.443 122.820 -0.343 0.000 1.434 436 A HA -0.324 3.997 4.320 0.003 0.000 0.361 436 A C 1.546 178.644 177.584 -0.812 0.000 4.569 436 A CA 2.647 54.297 52.037 -0.645 0.000 0.985 436 A CB -1.782 16.727 19.000 -0.819 0.000 0.666 436 A HN 0.759 nan 8.150 nan 0.000 0.527 437 F N -2.605 117.197 119.950 -0.248 0.000 2.711 437 F HA 0.315 4.843 4.527 0.003 0.000 0.296 437 F C 1.119 176.677 175.800 -0.404 0.000 1.096 437 F CA 0.195 58.038 58.000 -0.263 0.000 1.280 437 F CB 0.430 39.285 39.000 -0.242 0.000 1.060 437 F HN -0.032 nan 8.300 nan 0.000 0.608 438 R N 1.793 122.037 120.500 -0.426 0.000 2.415 438 R HA 0.180 4.521 4.340 0.003 0.000 0.292 438 R C -0.566 175.398 176.300 -0.561 0.000 1.295 438 R CA -0.272 55.328 56.100 -0.833 0.000 1.137 438 R CB 0.701 29.762 30.300 -2.066 0.000 1.135 438 R HN 0.232 nan 8.270 nan 0.000 0.560 439 E N 0.259 120.269 120.200 -0.318 0.000 2.529 439 E HA 0.050 4.401 4.350 0.003 0.000 0.259 439 E C 0.731 177.293 176.600 -0.062 0.000 0.966 439 E CA 1.379 57.682 56.400 -0.162 0.000 0.937 439 E CB 0.381 30.013 29.700 -0.113 0.000 0.923 439 E HN 0.800 nan 8.360 nan 0.000 0.468 440 G N 3.880 112.671 108.800 -0.015 0.000 2.225 440 G HA2 -0.254 3.707 3.960 0.003 0.000 0.254 440 G HA3 -0.254 3.707 3.960 0.003 0.000 0.254 440 G C -0.441 174.522 174.900 0.103 0.000 0.988 440 G CA 0.083 45.206 45.100 0.039 0.000 0.625 440 G HN 0.498 nan 8.290 nan 0.000 0.527 441 W N 1.071 122.248 121.300 -0.206 0.000 2.253 441 W HA 0.711 5.370 4.660 -0.001 0.000 0.322 441 W C 1.371 177.721 176.519 -0.281 0.000 1.342 441 W CA -0.534 56.624 57.345 -0.311 0.000 1.218 441 W CB 0.354 29.660 29.460 -0.256 0.000 1.205 441 W HN 0.082 nan 8.180 nan 0.000 0.551 442 R N 1.525 121.868 120.500 -0.260 0.000 2.397 442 R HA 0.159 4.501 4.340 0.003 0.000 0.241 442 R C -0.817 175.602 176.300 0.198 0.000 0.914 442 R CA 0.125 56.193 56.100 -0.053 0.000 1.071 442 R CB 0.322 30.610 30.300 -0.020 0.000 1.116 442 R HN 0.552 nan 8.270 nan 0.000 0.524 443 W N -3.398 117.944 121.300 0.069 0.000 2.926 443 W HA 0.361 5.021 4.660 0.001 0.000 0.361 443 W C -1.486 175.082 176.519 0.081 0.000 1.195 443 W CA -1.148 56.232 57.345 0.058 0.000 1.177 443 W CB 0.321 29.780 29.460 -0.001 0.000 1.453 443 W HN -0.456 nan 8.180 nan 0.000 0.571 444 V N 3.561 123.702 119.914 0.378 0.000 2.397 444 V HA 0.160 4.282 4.120 0.003 0.000 0.262 444 V C 1.005 177.172 176.094 0.121 0.000 1.047 444 V CA -0.061 62.424 62.300 0.308 0.000 1.003 444 V CB 0.117 32.148 31.823 0.346 0.000 1.037 444 V HN 0.716 nan 8.190 nan 0.000 0.480 445 R N 2.906 123.143 120.500 -0.437 0.000 2.080 445 R HA 0.090 4.431 4.340 0.003 0.000 0.222 445 R C 0.718 176.878 176.300 -0.233 0.000 1.107 445 R CA 0.616 56.377 56.100 -0.565 0.000 0.980 445 R CB 0.187 29.672 30.300 -1.358 0.000 0.879 445 R HN 0.867 nan 8.270 nan 0.000 0.439 446 Q N 0.452 120.210 119.800 -0.068 0.000 2.544 446 Q HA 0.463 4.805 4.340 0.003 0.000 0.291 446 Q C -2.993 173.164 176.000 0.262 0.000 1.068 446 Q CA -2.628 53.258 55.803 0.138 0.000 0.785 446 Q CB 1.965 30.789 28.738 0.144 0.000 1.481 446 Q HN -0.239 nan 8.270 nan 0.000 0.430 447 P HA 0.086 nan 4.420 nan 0.000 0.265 447 P C -1.013 176.391 177.300 0.173 0.000 1.193 447 P CA -0.012 63.185 63.100 0.162 0.000 0.765 447 P CB 0.592 32.344 31.700 0.087 0.000 0.823 448 V N 3.857 123.880 119.914 0.182 0.000 2.525 448 V HA 0.311 4.433 4.120 0.003 0.000 0.299 448 V C -0.092 176.069 176.094 0.112 0.000 1.034 448 V CA -0.528 61.841 62.300 0.115 0.000 0.863 448 V CB 1.522 33.374 31.823 0.048 0.000 0.999 448 V HN 0.485 nan 8.190 nan 0.000 0.423 449 Q N 3.948 123.765 119.800 0.028 0.000 2.256 449 Q HA 0.778 5.119 4.340 0.003 0.000 0.257 449 Q C -1.133 174.853 176.000 -0.024 0.000 0.936 449 Q CA -0.507 55.300 55.803 0.007 0.000 0.903 449 Q CB 2.183 30.915 28.738 -0.010 0.000 1.263 449 Q HN 0.781 nan 8.270 nan 0.000 0.440 450 V N 1.213 121.133 119.914 0.011 0.000 2.876 450 V HA 0.735 4.857 4.120 0.003 0.000 0.312 450 V C -2.748 173.374 176.094 0.048 0.000 1.085 450 V CA -2.457 59.830 62.300 -0.023 0.000 0.945 450 V CB 1.620 33.338 31.823 -0.175 0.000 1.017 450 V HN 0.755 nan 8.190 nan 0.000 0.428 451 P HA 0.300 nan 4.420 nan 0.000 0.275 451 P C -0.600 176.708 177.300 0.013 0.000 1.227 451 P CA -0.073 63.051 63.100 0.041 0.000 0.781 451 P CB 1.626 33.361 31.700 0.058 0.000 0.906 452 V N 3.956 123.840 119.914 -0.049 0.000 2.427 452 V HA 0.407 4.529 4.120 0.003 0.000 0.286 452 V C 0.449 176.525 176.094 -0.031 0.000 1.034 452 V CA 0.200 62.405 62.300 -0.160 0.000 0.893 452 V CB 1.386 33.058 31.823 -0.253 0.000 0.982 452 V HN 0.633 nan 8.190 nan 0.000 0.452 453 T N 5.802 120.362 114.554 0.011 0.000 2.912 453 T HA 0.616 4.968 4.350 0.003 0.000 0.299 453 T C -0.656 174.090 174.700 0.078 0.000 1.052 453 T CA -0.531 61.602 62.100 0.055 0.000 0.996 453 T CB 1.567 70.459 68.868 0.041 0.000 1.070 453 T HN 0.323 nan 8.240 nan 0.000 0.465 454 L N 2.201 123.485 121.223 0.103 0.000 2.325 454 L HA 0.831 5.173 4.340 0.003 0.000 0.279 454 L C -0.705 176.245 176.870 0.133 0.000 1.054 454 L CA -1.028 53.906 54.840 0.155 0.000 0.804 454 L CB 1.486 43.660 42.059 0.191 0.000 1.200 454 L HN 0.313 nan 8.230 nan 0.000 0.436 455 V N 2.791 122.786 119.914 0.136 0.000 2.760 455 V HA 0.457 4.578 4.120 0.003 0.000 0.309 455 V C -0.201 175.954 176.094 0.102 0.000 1.077 455 V CA -0.738 61.547 62.300 -0.024 0.000 0.910 455 V CB 2.324 33.980 31.823 -0.278 0.000 1.008 455 V HN 0.712 nan 8.190 nan 0.000 0.424 456 R N 2.212 122.731 120.500 0.033 0.000 2.532 456 R HA 0.351 4.692 4.340 0.003 0.000 0.272 456 R C 0.838 177.164 176.300 0.044 0.000 1.032 456 R CA -0.658 55.496 56.100 0.091 0.000 1.089 456 R CB 0.886 31.259 30.300 0.122 0.000 1.098 456 R HN 0.733 nan 8.270 nan 0.000 0.526 457 N N 1.412 120.145 118.700 0.055 0.000 2.364 457 N HA -0.165 4.576 4.740 0.003 0.000 0.183 457 N C 0.382 175.904 175.510 0.020 0.000 1.022 457 N CA 1.243 54.321 53.050 0.047 0.000 0.883 457 N CB -0.042 38.468 38.487 0.038 0.000 0.965 457 N HN 0.563 nan 8.380 nan 0.000 0.438 458 D N -1.403 118.995 120.400 -0.004 0.000 2.325 458 D HA 0.159 4.800 4.640 0.003 0.000 0.225 458 D C 1.129 177.393 176.300 -0.060 0.000 1.096 458 D CA 0.289 54.274 54.000 -0.026 0.000 0.844 458 D CB -0.313 40.471 40.800 -0.027 0.000 0.925 458 D HN 0.172 nan 8.370 nan 0.000 0.513 459 G N -0.125 108.629 108.800 -0.077 0.000 2.175 459 G HA2 -0.252 3.710 3.960 0.003 0.000 0.244 459 G HA3 -0.252 3.710 3.960 0.003 0.000 0.244 459 G C 0.194 174.966 174.900 -0.214 0.000 0.982 459 G CA 0.111 45.133 45.100 -0.131 0.000 0.641 459 G HN 0.774 nan 8.290 nan 0.000 0.527 460 V N 1.457 121.226 119.914 -0.241 0.000 2.572 460 V HA 0.632 4.754 4.120 0.003 0.000 0.291 460 V C 0.592 176.321 176.094 -0.610 0.000 1.039 460 V CA -0.488 61.580 62.300 -0.388 0.000 1.055 460 V CB 0.772 32.384 31.823 -0.352 0.000 0.969 460 V HN 0.289 nan 8.190 nan 0.000 0.482 461 I N 7.608 127.839 120.570 -0.565 0.000 2.336 461 I HA 0.393 4.565 4.170 0.003 0.000 0.292 461 I C -1.043 174.780 176.117 -0.490 0.000 0.991 461 I CA -0.419 60.545 61.300 -0.560 0.000 1.227 461 I CB 1.389 38.986 38.000 -0.670 0.000 1.366 461 I HN 0.625 nan 8.210 nan 0.000 0.466 462 Y N 4.661 124.934 120.300 -0.044 0.000 2.464 462 Y HA 0.250 4.801 4.550 0.002 0.000 0.326 462 Y C 0.777 176.704 175.900 0.045 0.000 0.969 462 Y CA -0.872 57.267 58.100 0.067 0.000 1.270 462 Y CB 1.434 39.966 38.460 0.119 0.000 1.103 462 Y HN 0.569 nan 8.280 nan 0.000 0.491 463 S N 2.135 117.946 115.700 0.185 0.000 2.585 463 S HA 0.437 4.909 4.470 0.003 0.000 0.273 463 S C 0.045 174.742 174.600 0.161 0.000 1.339 463 S CA -0.283 58.015 58.200 0.163 0.000 1.028 463 S CB 1.242 64.573 63.200 0.218 0.000 0.906 463 S HN 0.533 nan 8.310 nan 0.000 0.528 464 T N 1.469 116.096 114.554 0.121 0.000 2.932 464 T HA 0.486 4.837 4.350 0.003 0.000 0.289 464 T C 1.022 175.763 174.700 0.069 0.000 1.039 464 T CA -0.300 61.858 62.100 0.096 0.000 1.024 464 T CB 1.581 70.492 68.868 0.072 0.000 1.090 464 T HN 0.854 nan 8.240 nan 0.000 0.496 465 S N 1.478 117.211 115.700 0.054 0.000 2.631 465 S HA 0.289 4.761 4.470 0.003 0.000 0.217 465 S C 0.363 174.979 174.600 0.026 0.000 0.958 465 S CA -0.268 57.953 58.200 0.034 0.000 0.920 465 S CB -0.573 62.642 63.200 0.026 0.000 0.776 465 S HN 0.451 nan 8.310 nan 0.000 0.517 466 L N 2.011 123.252 121.223 0.030 0.000 2.334 466 L HA 0.654 4.996 4.340 0.003 0.000 0.272 466 L C 0.425 177.305 176.870 0.017 0.000 1.020 466 L CA -0.585 54.269 54.840 0.023 0.000 0.812 466 L CB 1.950 44.026 42.059 0.030 0.000 1.264 466 L HN 0.220 nan 8.230 nan 0.000 0.439 467 T N -1.827 112.741 114.554 0.023 0.000 2.907 467 T HA 0.666 5.018 4.350 0.003 0.000 0.290 467 T C -1.031 173.722 174.700 0.087 0.000 1.066 467 T CA -0.640 61.481 62.100 0.036 0.000 1.012 467 T CB 2.017 70.894 68.868 0.016 0.000 1.184 467 T HN 0.317 nan 8.240 nan 0.000 0.522 468 F N 0.716 120.629 119.950 -0.062 0.000 2.529 468 F HA 0.632 5.165 4.527 0.010 0.000 0.320 468 F C -0.801 174.960 175.800 -0.065 0.000 1.118 468 F CA -0.360 57.606 58.000 -0.056 0.000 0.915 468 F CB 2.184 41.180 39.000 -0.006 0.000 1.161 468 F HN 0.738 nan 8.300 nan 0.000 0.445 469 T N 5.671 119.761 114.554 -0.774 0.000 2.770 469 T HA 0.337 4.689 4.350 0.003 0.000 0.283 469 T C -1.183 173.108 174.700 -0.682 0.000 0.988 469 T CA -0.228 61.580 62.100 -0.486 0.000 0.957 469 T CB 0.357 69.079 68.868 -0.243 0.000 0.930 469 T HN 0.348 nan 8.240 nan 0.000 0.443 470 Y N 2.053 122.225 120.300 -0.212 0.000 2.393 470 Y HA 0.365 4.916 4.550 0.003 0.000 0.338 470 Y C 1.256 177.162 175.900 0.009 0.000 1.029 470 Y CA -0.346 57.739 58.100 -0.024 0.000 1.239 470 Y CB 0.660 39.220 38.460 0.166 0.000 1.170 470 Y HN 0.478 nan 8.280 nan 0.000 0.515 471 T N 6.239 120.871 114.554 0.130 0.000 2.807 471 T HA 0.359 4.711 4.350 0.003 0.000 0.279 471 T C -2.517 172.263 174.700 0.133 0.000 0.993 471 T CA -1.782 60.376 62.100 0.097 0.000 0.970 471 T CB 1.328 70.207 68.868 0.018 0.000 0.950 471 T HN 0.263 nan 8.240 nan 0.000 0.441 472 P HA 0.157 nan 4.420 nan 0.000 0.266 472 P C -0.252 177.096 177.300 0.080 0.000 1.195 472 P CA -0.194 62.978 63.100 0.119 0.000 0.768 472 P CB 0.483 32.236 31.700 0.089 0.000 0.838 473 E N 2.939 123.182 120.200 0.071 0.000 2.316 473 E HA 0.175 4.526 4.350 0.003 0.000 0.275 473 E C -1.314 175.287 176.600 0.002 0.000 1.029 473 E CA -1.365 55.054 56.400 0.033 0.000 0.871 473 E CB -0.004 29.708 29.700 0.020 0.000 1.022 473 E HN 0.407 nan 8.360 nan 0.000 0.418 474 P HA 0.000 nan 4.420 nan 0.000 0.216 474 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 474 P CB 0.000 31.697 31.700 -0.005 0.000 0.726