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 1qo5_1_N DATA FIRST_RESID 1 DATA SEQUENCE AHRFPALTQE QKKELSEIAQ SIVANGKGIL AADESVGTMG NRLQRIKVEN DATA SEQUENCE TEENRRQFRE ILFSVDSSIN QSIGGVILFH ETLYQKDSQG KLFRNILKEK DATA SEQUENCE GIVVGIKLDQ GGAPLAGTNK ETTIQGLDGL SERCAQYKKD GVDFGKWRAV DATA SEQUENCE LRIADQCPSS LAIQENANAL ARYASICQQN GLVPIVEPEV IPDGDHDLEH DATA SEQUENCE CQYVTEKVLA AVYKALNDHH VYLEGTLLKP NMVTAGHACT KKYTPEQVAM DATA SEQUENCE ATVTALHRTV PAAVPGICFL SGGMSEEDAT LNLNAINLCP LPKPWKLSFS DATA SEQUENCE YGRALQASAL AAWGGKAANK EATQEAFMKR AMANCQAAKG QYVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.691 177.584 0.179 0.000 1.274 1 A CA 0.000 52.074 52.037 0.062 0.000 0.836 1 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 2 H N 0.786 119.970 119.070 0.189 0.000 2.553 2 H HA 0.490 5.046 4.556 -0.000 0.000 0.222 2 H C -0.218 175.203 175.328 0.155 0.000 1.779 2 H CA -0.055 56.097 56.048 0.174 0.000 1.241 2 H CB -0.453 29.382 29.762 0.122 0.000 1.647 2 H HN 0.544 nan 8.280 nan 0.000 0.523 3 R N 1.126 121.693 120.500 0.112 0.000 2.375 3 R HA -0.219 4.121 4.340 -0.000 0.000 0.294 3 R C -1.009 175.125 176.300 -0.276 0.000 1.050 3 R CA 0.261 56.336 56.100 -0.041 0.000 0.957 3 R CB -2.375 27.835 30.300 -0.151 0.000 2.594 3 R HN 0.516 nan 8.270 nan 0.000 0.518 4 F N 3.950 123.844 119.950 -0.092 0.000 2.315 4 F HA -0.035 4.492 4.527 -0.000 0.000 0.315 4 F C -0.579 175.134 175.800 -0.144 0.000 1.173 4 F CA -0.769 57.174 58.000 -0.095 0.000 0.873 4 F CB -0.620 38.325 39.000 -0.091 0.000 0.994 4 F HN 0.293 nan 8.300 nan 0.000 0.562 5 P HA -0.032 nan 4.420 nan 0.000 0.264 5 P C 0.405 177.679 177.300 -0.044 0.000 1.183 5 P CA 0.219 63.283 63.100 -0.059 0.000 0.763 5 P CB 1.165 32.827 31.700 -0.064 0.000 0.807 6 A N 4.584 127.373 122.820 -0.052 0.000 1.930 6 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 6 A C 1.136 178.696 177.584 -0.040 0.000 1.175 6 A CA 1.083 53.100 52.037 -0.032 0.000 0.627 6 A CB -0.400 18.603 19.000 0.005 0.000 0.815 6 A HN 0.568 nan 8.150 nan 0.000 0.443 7 L N -0.247 120.934 121.223 -0.071 0.000 2.370 7 L HA 0.396 4.736 4.340 -0.000 0.000 0.266 7 L C 0.235 177.030 176.870 -0.125 0.000 1.002 7 L CA -0.827 53.947 54.840 -0.110 0.000 0.818 7 L CB 2.222 44.160 42.059 -0.202 0.000 1.325 7 L HN 0.237 nan 8.230 nan 0.000 0.418 8 T N -2.409 112.080 114.554 -0.109 0.000 2.882 8 T HA 0.142 4.492 4.350 -0.000 0.000 0.287 8 T C 0.888 175.510 174.700 -0.129 0.000 1.014 8 T CA -0.712 61.331 62.100 -0.096 0.000 1.049 8 T CB 1.175 70.005 68.868 -0.065 0.000 1.001 8 T HN 0.580 nan 8.240 nan 0.000 0.525 9 Q N 1.054 120.795 119.800 -0.099 0.000 2.152 9 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 9 Q C 2.003 177.951 176.000 -0.088 0.000 0.985 9 Q CA 1.890 57.634 55.803 -0.098 0.000 0.863 9 Q CB -0.394 28.311 28.738 -0.054 0.000 0.904 9 Q HN 0.847 nan 8.270 nan 0.000 0.422 10 E N 1.137 121.298 120.200 -0.065 0.000 2.077 10 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 10 E C 2.141 178.705 176.600 -0.059 0.000 0.989 10 E CA 1.121 57.493 56.400 -0.048 0.000 0.800 10 E CB -0.049 29.631 29.700 -0.033 0.000 0.746 10 E HN 0.408 nan 8.360 nan 0.000 0.452 11 Q N 0.456 120.207 119.800 -0.082 0.000 2.124 11 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 11 Q C 2.000 177.926 176.000 -0.123 0.000 0.977 11 Q CA 1.223 56.977 55.803 -0.083 0.000 0.850 11 Q CB -0.090 28.593 28.738 -0.091 0.000 0.901 11 Q HN 0.146 nan 8.270 nan 0.000 0.429 12 K N 0.949 121.211 120.400 -0.231 0.000 2.026 12 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 12 K C 2.054 178.627 176.600 -0.045 0.000 1.048 12 K CA 1.311 57.365 56.287 -0.389 0.000 0.929 12 K CB -0.082 32.029 32.500 -0.649 0.000 0.713 12 K HN 0.020 nan 8.250 nan 0.000 0.439 13 K N 1.412 121.796 120.400 -0.028 0.000 2.044 13 K HA -0.269 4.051 4.320 -0.000 0.000 0.210 13 K C 2.112 178.741 176.600 0.049 0.000 1.049 13 K CA 1.981 58.288 56.287 0.034 0.000 0.927 13 K CB -0.021 32.487 32.500 0.013 0.000 0.713 13 K HN 0.176 nan 8.250 nan 0.000 0.443 14 E N 0.372 120.586 120.200 0.024 0.000 2.077 14 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 14 E C 2.044 178.682 176.600 0.064 0.000 0.989 14 E CA 1.223 57.645 56.400 0.036 0.000 0.800 14 E CB -0.073 29.640 29.700 0.022 0.000 0.746 14 E HN 0.344 nan 8.360 nan 0.000 0.452 15 L N 0.732 122.006 121.223 0.084 0.000 2.046 15 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 15 L C 2.859 179.813 176.870 0.139 0.000 1.077 15 L CA 1.387 56.302 54.840 0.126 0.000 0.747 15 L CB -0.625 41.536 42.059 0.170 0.000 0.896 15 L HN 0.186 nan 8.230 nan 0.000 0.432 16 S N 0.084 115.902 115.700 0.198 0.000 2.359 16 S HA -0.266 4.204 4.470 -0.000 0.000 0.224 16 S C 1.881 176.520 174.600 0.065 0.000 1.035 16 S CA 1.888 60.169 58.200 0.135 0.000 1.018 16 S CB -0.264 63.046 63.200 0.183 0.000 0.876 16 S HN 0.506 nan 8.310 nan 0.000 0.448 17 E N 0.415 120.652 120.200 0.062 0.000 2.106 17 E HA -0.034 4.316 4.350 -0.000 0.000 0.192 17 E C 2.129 178.746 176.600 0.027 0.000 0.984 17 E CA 1.388 57.810 56.400 0.036 0.000 0.806 17 E CB -0.275 29.445 29.700 0.034 0.000 0.750 17 E HN 0.611 nan 8.360 nan 0.000 0.458 18 I N 1.093 121.686 120.570 0.039 0.000 2.286 18 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 18 I C 2.511 178.625 176.117 -0.004 0.000 1.115 18 I CA 0.833 62.153 61.300 0.033 0.000 1.392 18 I CB -0.268 37.771 38.000 0.065 0.000 1.065 18 I HN 0.085 nan 8.210 nan 0.000 0.418 19 A N 0.089 122.904 122.820 -0.008 0.000 1.930 19 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 19 A C 2.249 179.792 177.584 -0.068 0.000 1.175 19 A CA 1.440 53.443 52.037 -0.057 0.000 0.627 19 A CB -0.462 18.514 19.000 -0.040 0.000 0.815 19 A HN 0.458 nan 8.150 nan 0.000 0.443 20 Q N -0.206 119.574 119.800 -0.033 0.000 2.083 20 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 20 Q C 2.474 178.451 176.000 -0.038 0.000 0.969 20 Q CA 1.608 57.392 55.803 -0.031 0.000 0.838 20 Q CB -0.227 28.505 28.738 -0.011 0.000 0.900 20 Q HN 0.840 nan 8.270 nan 0.000 0.436 21 S N 0.758 116.441 115.700 -0.029 0.000 2.400 21 S HA -0.160 4.310 4.470 -0.000 0.000 0.232 21 S C 1.891 176.459 174.600 -0.053 0.000 1.025 21 S CA 0.987 59.170 58.200 -0.027 0.000 0.993 21 S CB -0.492 62.702 63.200 -0.009 0.000 0.808 21 S HN 0.342 nan 8.310 nan 0.000 0.478 22 I N 1.720 122.233 120.570 -0.095 0.000 2.493 22 I HA -0.049 4.121 4.170 -0.000 0.000 0.254 22 I C 1.546 177.572 176.117 -0.152 0.000 1.160 22 I CA 1.065 62.273 61.300 -0.155 0.000 1.445 22 I CB -0.215 37.603 38.000 -0.302 0.000 1.086 22 I HN 0.379 nan 8.210 nan 0.000 0.433 23 V N -2.373 117.469 119.914 -0.121 0.000 3.085 23 V HA 0.464 4.584 4.120 -0.000 0.000 0.345 23 V C 1.904 177.968 176.094 -0.049 0.000 1.397 23 V CA 0.192 62.427 62.300 -0.108 0.000 1.165 23 V CB -0.359 31.405 31.823 -0.099 0.000 1.153 23 V HN 0.163 nan 8.190 nan 0.000 0.495 24 A N 1.997 124.793 122.820 -0.040 0.000 1.873 24 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 24 A C 1.200 178.784 177.584 0.000 0.000 1.193 24 A CA 2.367 54.395 52.037 -0.016 0.000 0.629 24 A CB -0.582 18.410 19.000 -0.012 0.000 0.826 24 A HN 0.717 nan 8.150 nan 0.000 0.447 25 N N -2.332 116.373 118.700 0.007 0.000 2.752 25 N HA 0.449 5.189 4.740 -0.000 0.000 0.260 25 N C 0.254 175.785 175.510 0.036 0.000 1.562 25 N CA 0.468 53.531 53.050 0.020 0.000 0.788 25 N CB 1.237 39.735 38.487 0.018 0.000 1.192 25 N HN 0.565 nan 8.380 nan 0.000 0.503 26 G N 0.446 109.272 108.800 0.044 0.000 2.155 26 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.257 26 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.257 26 G C 0.261 175.228 174.900 0.112 0.000 0.983 26 G CA 0.306 45.453 45.100 0.078 0.000 0.676 26 G HN 0.381 nan 8.290 nan 0.000 0.528 27 K N -0.096 120.332 120.400 0.047 0.000 2.132 27 K HA 0.559 4.879 4.320 -0.000 0.000 0.240 27 K C 0.979 177.518 176.600 -0.102 0.000 1.036 27 K CA 0.292 56.602 56.287 0.038 0.000 0.888 27 K CB 0.695 33.183 32.500 -0.021 0.000 1.071 27 K HN 0.411 nan 8.250 nan 0.000 0.502 28 G N -0.148 108.440 108.800 -0.354 0.000 2.870 28 G HA2 0.585 4.545 3.960 -0.000 0.000 0.299 28 G HA3 0.585 4.545 3.960 -0.000 0.000 0.299 28 G C -1.346 173.118 174.900 -0.727 0.000 1.324 28 G CA -0.792 43.639 45.100 -1.115 0.000 0.808 28 G HN 0.425 nan 8.290 nan 0.000 0.535 29 I N 0.423 120.462 120.570 -0.885 0.000 2.509 29 I HA 0.369 4.539 4.170 -0.000 0.000 0.293 29 I C -1.090 174.998 176.117 -0.049 0.000 1.020 29 I CA -0.772 60.337 61.300 -0.317 0.000 1.088 29 I CB 2.166 40.006 38.000 -0.266 0.000 1.267 29 I HN 0.318 nan 8.210 nan 0.000 0.430 30 L N 6.782 128.079 121.223 0.122 0.000 2.265 30 L HA 0.609 4.949 4.340 -0.000 0.000 0.289 30 L C 0.107 177.082 176.870 0.175 0.000 1.033 30 L CA -0.052 54.923 54.840 0.226 0.000 0.814 30 L CB 1.141 43.363 42.059 0.272 0.000 1.203 30 L HN 0.658 nan 8.230 nan 0.000 0.423 31 A N 4.999 127.927 122.820 0.180 0.000 2.798 31 A HA 0.643 4.963 4.320 -0.000 0.000 0.316 31 A C 0.784 178.445 177.584 0.128 0.000 1.506 31 A CA 0.139 52.266 52.037 0.149 0.000 1.162 31 A CB -0.319 18.773 19.000 0.154 0.000 1.138 31 A HN 1.052 nan 8.150 nan 0.000 0.532 32 A N 2.257 125.154 122.820 0.128 0.000 2.532 32 A HA 0.266 4.586 4.320 -0.000 0.000 0.273 32 A C 0.795 178.453 177.584 0.123 0.000 1.342 32 A CA 0.384 52.492 52.037 0.119 0.000 0.929 32 A CB -0.204 18.916 19.000 0.200 0.000 1.051 32 A HN 0.723 nan 8.150 nan 0.000 0.521 33 D N -0.390 120.072 120.400 0.104 0.000 2.358 33 D HA 0.059 4.699 4.640 -0.000 0.000 0.224 33 D C -0.446 175.874 176.300 0.034 0.000 1.123 33 D CA -0.164 53.911 54.000 0.126 0.000 0.833 33 D CB -0.119 40.757 40.800 0.128 0.000 0.946 33 D HN 0.366 nan 8.370 nan 0.000 0.505 34 E N 1.148 121.329 120.200 -0.032 0.000 2.442 34 E HA 0.117 4.467 4.350 -0.000 0.000 0.262 34 E C 0.713 177.069 176.600 -0.407 0.000 1.004 34 E CA -0.103 56.205 56.400 -0.154 0.000 0.928 34 E CB 0.627 30.259 29.700 -0.113 0.000 0.937 34 E HN 0.273 nan 8.360 nan 0.000 0.446 35 S N 1.395 116.786 115.700 -0.516 0.000 2.596 35 S HA 0.025 4.495 4.470 -0.000 0.000 0.260 35 S C 1.205 175.503 174.600 -0.503 0.000 1.336 35 S CA -0.696 56.995 58.200 -0.848 0.000 0.993 35 S CB 0.840 63.772 63.200 -0.448 0.000 0.923 35 S HN 0.314 nan 8.310 nan 0.000 0.567 36 V N 2.047 121.690 119.914 -0.451 0.000 2.469 36 V HA -0.043 4.077 4.120 -0.000 0.000 0.251 36 V C 2.598 178.616 176.094 -0.126 0.000 1.064 36 V CA 2.268 64.465 62.300 -0.172 0.000 1.066 36 V CB -1.701 30.098 31.823 -0.040 0.000 0.667 36 V HN 1.037 nan 8.190 nan 0.000 0.461 37 G N -0.915 107.802 108.800 -0.138 0.000 2.453 37 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.215 37 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.215 37 G C 1.636 176.477 174.900 -0.098 0.000 1.147 37 G CA 1.051 46.096 45.100 -0.091 0.000 0.802 37 G HN 0.462 nan 8.290 nan 0.000 0.535 38 T N 1.646 116.119 114.554 -0.135 0.000 2.701 38 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 38 T C 2.492 177.130 174.700 -0.102 0.000 1.040 38 T CA 1.032 63.063 62.100 -0.114 0.000 1.147 38 T CB -0.200 68.588 68.868 -0.134 0.000 0.865 38 T HN -0.023 nan 8.240 nan 0.000 0.426 39 M N 1.340 120.870 119.600 -0.118 0.000 2.144 39 M HA -0.068 4.412 4.480 -0.000 0.000 0.260 39 M C 2.670 178.926 176.300 -0.073 0.000 1.067 39 M CA 1.449 56.693 55.300 -0.094 0.000 1.095 39 M CB -1.814 30.740 32.600 -0.076 0.000 1.365 39 M HN 0.431 nan 8.290 nan 0.000 0.406 40 G N 0.580 109.341 108.800 -0.064 0.000 2.513 40 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.219 40 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.219 40 G C 1.429 176.301 174.900 -0.046 0.000 1.160 40 G CA 1.260 46.335 45.100 -0.043 0.000 0.767 40 G HN 0.439 nan 8.290 nan 0.000 0.571 41 N N 0.706 119.373 118.700 -0.055 0.000 2.069 41 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 41 N C 2.362 177.838 175.510 -0.057 0.000 1.031 41 N CA 1.122 54.141 53.050 -0.053 0.000 0.852 41 N CB -0.347 38.107 38.487 -0.056 0.000 1.018 41 N HN 0.232 nan 8.380 nan 0.000 0.423 42 R N 0.934 121.391 120.500 -0.072 0.000 2.081 42 R HA 0.008 4.348 4.340 -0.000 0.000 0.235 42 R C 2.402 178.650 176.300 -0.086 0.000 1.131 42 R CA 0.629 56.676 56.100 -0.088 0.000 0.960 42 R CB -1.167 29.057 30.300 -0.126 0.000 0.856 42 R HN 0.332 nan 8.270 nan 0.000 0.436 43 L N 1.028 122.209 121.223 -0.070 0.000 2.141 43 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 43 L C 2.716 179.564 176.870 -0.036 0.000 1.094 43 L CA 0.933 55.750 54.840 -0.038 0.000 0.763 43 L CB -0.542 41.522 42.059 0.008 0.000 0.908 43 L HN 0.083 nan 8.230 nan 0.000 0.437 44 Q N 1.139 120.916 119.800 -0.037 0.000 2.062 44 Q HA -0.270 4.070 4.340 -0.000 0.000 0.209 44 Q C 2.220 178.197 176.000 -0.037 0.000 0.996 44 Q CA 1.928 57.711 55.803 -0.034 0.000 0.859 44 Q CB -0.299 28.419 28.738 -0.033 0.000 0.920 44 Q HN 0.272 nan 8.270 nan 0.000 0.415 45 R N -0.189 120.287 120.500 -0.040 0.000 2.133 45 R HA -0.181 4.159 4.340 -0.000 0.000 0.245 45 R C 2.280 178.558 176.300 -0.036 0.000 1.137 45 R CA 2.155 58.233 56.100 -0.037 0.000 0.947 45 R CB -0.756 29.520 30.300 -0.040 0.000 0.865 45 R HN 0.630 nan 8.270 nan 0.000 0.437 46 I N -1.679 118.866 120.570 -0.042 0.000 3.735 46 I HA 0.135 4.305 4.170 -0.000 0.000 0.310 46 I C -0.487 175.591 176.117 -0.064 0.000 1.270 46 I CA 0.152 61.424 61.300 -0.046 0.000 1.207 46 I CB -0.053 37.925 38.000 -0.038 0.000 1.013 46 I HN 0.045 nan 8.210 nan 0.000 0.452 47 K N 0.976 121.343 120.400 -0.055 0.000 3.549 47 K HA -0.065 4.255 4.320 -0.000 0.000 0.275 47 K C -1.103 175.448 176.600 -0.082 0.000 1.060 47 K CA 0.152 56.403 56.287 -0.060 0.000 0.812 47 K CB -1.165 31.301 32.500 -0.057 0.000 1.374 47 K HN 0.332 nan 8.250 nan 0.000 0.455 48 V N 0.855 120.730 119.914 -0.066 0.000 2.686 48 V HA 0.171 4.291 4.120 -0.000 0.000 0.306 48 V C 0.096 176.177 176.094 -0.022 0.000 1.065 48 V CA -0.833 61.424 62.300 -0.072 0.000 0.894 48 V CB 1.820 33.579 31.823 -0.107 0.000 1.004 48 V HN 0.367 nan 8.190 nan 0.000 0.424 49 E N 4.111 124.302 120.200 -0.015 0.000 2.366 49 E HA 0.006 4.356 4.350 -0.000 0.000 0.266 49 E C 0.345 176.963 176.600 0.029 0.000 1.015 49 E CA -0.070 56.333 56.400 0.005 0.000 0.906 49 E CB 0.377 30.078 29.700 0.002 0.000 0.979 49 E HN 0.733 nan 8.360 nan 0.000 0.443 50 N N 3.756 122.469 118.700 0.021 0.000 2.412 50 N HA -0.032 4.708 4.740 -0.000 0.000 0.279 50 N C -1.308 174.228 175.510 0.043 0.000 1.287 50 N CA 0.401 53.468 53.050 0.028 0.000 0.948 50 N CB 0.359 38.850 38.487 0.007 0.000 1.255 50 N HN 0.273 nan 8.380 nan 0.000 0.485 51 T N 2.114 116.709 114.554 0.069 0.000 3.011 51 T HA 0.014 4.364 4.350 -0.000 0.000 0.303 51 T C 0.894 175.652 174.700 0.097 0.000 0.997 51 T CA -0.665 61.481 62.100 0.076 0.000 1.007 51 T CB 1.639 70.555 68.868 0.079 0.000 1.017 51 T HN 0.635 nan 8.240 nan 0.000 0.443 52 E N 2.299 122.557 120.200 0.095 0.000 2.187 52 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 52 E C 1.492 178.167 176.600 0.125 0.000 1.004 52 E CA 1.717 58.187 56.400 0.117 0.000 0.813 52 E CB 0.155 29.925 29.700 0.116 0.000 0.736 52 E HN 0.503 nan 8.360 nan 0.000 0.468 53 E N 0.774 121.043 120.200 0.114 0.000 2.106 53 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 53 E C 1.674 178.379 176.600 0.175 0.000 0.984 53 E CA 1.160 57.636 56.400 0.128 0.000 0.806 53 E CB -0.246 29.519 29.700 0.108 0.000 0.750 53 E HN 0.298 nan 8.360 nan 0.000 0.458 54 N N 0.279 119.091 118.700 0.188 0.000 2.080 54 N HA -0.073 4.667 4.740 -0.000 0.000 0.189 54 N C 1.831 177.491 175.510 0.250 0.000 1.036 54 N CA 1.129 54.356 53.050 0.295 0.000 0.846 54 N CB -0.243 38.397 38.487 0.254 0.000 1.015 54 N HN 0.146 nan 8.380 nan 0.000 0.423 55 R N 0.809 121.412 120.500 0.171 0.000 2.080 55 R HA -0.080 4.260 4.340 -0.000 0.000 0.236 55 R C 2.286 178.665 176.300 0.132 0.000 1.137 55 R CA 1.201 57.380 56.100 0.131 0.000 0.943 55 R CB -0.369 30.003 30.300 0.119 0.000 0.846 55 R HN 0.243 nan 8.270 nan 0.000 0.431 56 R N 1.091 121.699 120.500 0.180 0.000 2.134 56 R HA -0.269 4.071 4.340 -0.000 0.000 0.248 56 R C 2.267 178.693 176.300 0.210 0.000 1.143 56 R CA 2.126 58.376 56.100 0.250 0.000 0.957 56 R CB -0.133 30.284 30.300 0.196 0.000 0.867 56 R HN 0.366 nan 8.270 nan 0.000 0.441 57 Q N -1.007 118.873 119.800 0.133 0.000 2.016 57 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 57 Q C 1.947 177.805 176.000 -0.237 0.000 0.978 57 Q CA 1.734 57.574 55.803 0.061 0.000 0.833 57 Q CB -0.188 28.681 28.738 0.218 0.000 0.895 57 Q HN 0.350 nan 8.270 nan 0.000 0.427 58 F N 1.340 120.954 119.950 -0.561 0.000 2.161 58 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 58 F C 1.982 177.321 175.800 -0.768 0.000 1.089 58 F CA 1.482 58.874 58.000 -1.014 0.000 1.282 58 F CB 0.087 38.403 39.000 -1.140 0.000 1.010 58 F HN -0.093 nan 8.300 nan 0.000 0.485 59 R N 0.064 120.117 120.500 -0.745 0.000 2.092 59 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 59 R C 2.277 177.697 176.300 -1.468 0.000 1.119 59 R CA 1.438 56.795 56.100 -1.238 0.000 0.970 59 R CB -0.677 29.085 30.300 -0.898 0.000 0.864 59 R HN 0.438 nan 8.270 nan 0.000 0.440 60 E N 1.215 120.940 120.200 -0.793 0.000 2.160 60 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 60 E C 1.758 178.102 176.600 -0.427 0.000 0.991 60 E CA 1.096 57.259 56.400 -0.395 0.000 0.810 60 E CB 0.014 29.831 29.700 0.196 0.000 0.742 60 E HN 0.324 nan 8.360 nan 0.000 0.466 61 I N 0.622 120.844 120.570 -0.579 0.000 2.286 61 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 61 I C 2.258 178.044 176.117 -0.551 0.000 1.104 61 I CA 0.738 61.752 61.300 -0.476 0.000 1.397 61 I CB -0.111 37.565 38.000 -0.540 0.000 1.072 61 I HN 0.139 nan 8.210 nan 0.000 0.417 62 L N -0.371 120.281 121.223 -0.953 0.000 2.141 62 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 62 L C 2.009 178.570 176.870 -0.516 0.000 1.094 62 L CA 1.385 55.716 54.840 -0.848 0.000 0.763 62 L CB -0.627 40.610 42.059 -1.370 0.000 0.908 62 L HN 0.175 nan 8.230 nan 0.000 0.437 63 F N -0.664 119.026 119.950 -0.434 0.000 2.789 63 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 63 F C 2.448 178.176 175.800 -0.120 0.000 1.132 63 F CA 0.274 58.114 58.000 -0.268 0.000 1.404 63 F CB -0.481 38.315 39.000 -0.340 0.000 1.114 63 F HN 0.061 nan 8.300 nan 0.000 0.584 64 S N -0.688 115.013 115.700 0.002 0.000 2.527 64 S HA 0.029 4.499 4.470 -0.000 0.000 0.222 64 S C 0.917 175.546 174.600 0.048 0.000 0.985 64 S CA -0.189 58.037 58.200 0.043 0.000 0.921 64 S CB -0.733 62.478 63.200 0.019 0.000 0.772 64 S HN 0.102 nan 8.310 nan 0.000 0.529 65 V N 3.254 123.202 119.914 0.057 0.000 3.239 65 V HA -0.072 4.048 4.120 -0.000 0.000 0.297 65 V C 0.721 176.856 176.094 0.067 0.000 1.206 65 V CA 0.415 62.762 62.300 0.078 0.000 1.325 65 V CB 0.095 32.019 31.823 0.168 0.000 0.981 65 V HN 0.573 nan 8.190 nan 0.000 0.513 66 D N 3.073 123.501 120.400 0.045 0.000 2.601 66 D HA -0.098 4.542 4.640 -0.000 0.000 0.229 66 D C 1.396 177.718 176.300 0.037 0.000 1.140 66 D CA 1.010 55.030 54.000 0.033 0.000 0.862 66 D CB 1.043 41.853 40.800 0.018 0.000 1.192 66 D HN 0.809 nan 8.370 nan 0.000 0.480 67 S N 1.657 117.377 115.700 0.033 0.000 2.465 67 S HA -0.209 4.261 4.470 -0.000 0.000 0.241 67 S C 1.860 176.476 174.600 0.026 0.000 1.000 67 S CA 1.436 59.656 58.200 0.033 0.000 0.964 67 S CB -0.413 62.803 63.200 0.027 0.000 0.763 67 S HN 0.502 nan 8.310 nan 0.000 0.512 68 S N 1.741 117.451 115.700 0.016 0.000 2.402 68 S HA -0.052 4.418 4.470 -0.000 0.000 0.229 68 S C 1.656 176.256 174.600 0.000 0.000 1.021 68 S CA 0.714 58.917 58.200 0.006 0.000 0.974 68 S CB -0.916 62.283 63.200 -0.002 0.000 0.800 68 S HN 0.423 nan 8.310 nan 0.000 0.484 69 I N 4.701 125.269 120.570 -0.003 0.000 2.442 69 I HA -0.275 3.895 4.170 -0.000 0.000 0.261 69 I C 1.116 177.246 176.117 0.023 0.000 1.132 69 I CA 1.288 62.582 61.300 -0.011 0.000 1.412 69 I CB -1.167 36.853 38.000 0.034 0.000 1.091 69 I HN 0.630 nan 8.210 nan 0.000 0.448 70 N N -0.367 118.351 118.700 0.030 0.000 2.413 70 N HA -0.058 4.682 4.740 -0.000 0.000 0.207 70 N C 1.116 176.640 175.510 0.024 0.000 1.206 70 N CA 0.312 53.382 53.050 0.032 0.000 0.832 70 N CB -0.391 38.114 38.487 0.029 0.000 1.037 70 N HN 0.504 nan 8.380 nan 0.000 0.467 71 Q N -0.923 118.888 119.800 0.018 0.000 2.350 71 Q HA 0.249 4.589 4.340 -0.000 0.000 0.225 71 Q C 0.533 176.551 176.000 0.030 0.000 0.878 71 Q CA 0.275 56.089 55.803 0.017 0.000 0.935 71 Q CB 0.614 29.356 28.738 0.007 0.000 1.099 71 Q HN 0.433 nan 8.270 nan 0.000 0.527 72 S N -0.018 115.706 115.700 0.040 0.000 2.877 72 S HA 0.178 4.648 4.470 -0.000 0.000 0.230 72 S C 0.678 175.365 174.600 0.145 0.000 0.999 72 S CA -0.108 58.145 58.200 0.088 0.000 0.866 72 S CB 0.646 63.860 63.200 0.024 0.000 0.819 72 S HN 0.094 nan 8.310 nan 0.000 0.607 73 I N 2.704 123.339 120.570 0.108 0.000 2.352 73 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 73 I C 1.369 177.508 176.117 0.036 0.000 1.036 73 I CA -0.060 61.304 61.300 0.106 0.000 1.336 73 I CB 0.449 38.550 38.000 0.167 0.000 1.407 73 I HN 0.377 nan 8.210 nan 0.000 0.497 74 G N 4.529 113.309 108.800 -0.033 0.000 2.921 74 G HA2 0.443 4.403 3.960 -0.000 0.000 0.213 74 G HA3 0.443 4.403 3.960 -0.000 0.000 0.213 74 G C 0.534 175.420 174.900 -0.023 0.000 1.143 74 G CA 0.293 45.370 45.100 -0.039 0.000 0.764 74 G HN 0.797 nan 8.290 nan 0.000 0.542 75 G N -1.333 107.460 108.800 -0.012 0.000 2.646 75 G HA2 0.496 4.456 3.960 -0.000 0.000 0.291 75 G HA3 0.496 4.456 3.960 -0.000 0.000 0.291 75 G C -2.176 172.819 174.900 0.158 0.000 1.445 75 G CA -0.403 44.754 45.100 0.095 0.000 0.814 75 G HN 0.419 nan 8.290 nan 0.000 0.495 76 V N 0.822 120.883 119.914 0.244 0.000 2.733 76 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 76 V C -0.446 175.704 176.094 0.094 0.000 1.084 76 V CA -0.560 61.820 62.300 0.134 0.000 0.905 76 V CB 1.819 33.634 31.823 -0.013 0.000 1.010 76 V HN 0.689 nan 8.190 nan 0.000 0.424 77 I N 5.622 126.267 120.570 0.125 0.000 2.321 77 I HA 0.452 4.622 4.170 -0.000 0.000 0.291 77 I C -0.511 175.605 176.117 -0.001 0.000 0.998 77 I CA -0.221 61.094 61.300 0.025 0.000 1.227 77 I CB 1.096 39.186 38.000 0.149 0.000 1.368 77 I HN 0.339 nan 8.210 nan 0.000 0.466 78 L N 5.708 126.874 121.223 -0.096 0.000 2.330 78 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 78 L C -0.433 176.459 176.870 0.036 0.000 1.013 78 L CA -0.817 54.011 54.840 -0.020 0.000 0.816 78 L CB 1.865 43.845 42.059 -0.131 0.000 1.287 78 L HN 0.389 nan 8.230 nan 0.000 0.435 79 F N 0.954 120.894 119.950 -0.015 0.000 2.384 79 F HA 0.213 4.740 4.527 -0.000 0.000 0.338 79 F C 1.683 177.525 175.800 0.071 0.000 1.103 79 F CA -0.020 57.994 58.000 0.024 0.000 1.157 79 F CB 0.453 39.486 39.000 0.056 0.000 1.167 79 F HN 0.482 nan 8.300 nan 0.000 0.529 80 H N 3.733 122.301 119.070 -0.837 0.000 2.266 80 H HA -0.294 4.262 4.556 -0.000 0.000 0.286 80 H C 1.973 177.148 175.328 -0.255 0.000 1.102 80 H CA 2.815 58.575 56.048 -0.479 0.000 1.182 80 H CB -0.155 29.359 29.762 -0.414 0.000 1.345 80 H HN 0.888 nan 8.280 nan 0.000 0.485 81 E N -0.374 119.681 120.200 -0.240 0.000 2.065 81 E HA -0.230 4.120 4.350 -0.000 0.000 0.201 81 E C 2.276 178.934 176.600 0.097 0.000 1.016 81 E CA 2.357 58.801 56.400 0.072 0.000 0.818 81 E CB -0.558 29.288 29.700 0.243 0.000 0.749 81 E HN 0.478 nan 8.360 nan 0.000 0.453 82 T N -0.228 114.415 114.554 0.148 0.000 2.995 82 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 82 T C 1.908 176.631 174.700 0.038 0.000 1.091 82 T CA 0.852 63.076 62.100 0.207 0.000 1.128 82 T CB -0.316 68.772 68.868 0.368 0.000 0.891 82 T HN 0.252 nan 8.240 nan 0.000 0.492 83 L N 0.036 121.132 121.223 -0.212 0.000 2.349 83 L HA 0.069 4.409 4.340 -0.000 0.000 0.220 83 L C 0.983 177.457 176.870 -0.660 0.000 1.130 83 L CA 1.639 56.172 54.840 -0.512 0.000 0.791 83 L CB -0.432 41.157 42.059 -0.783 0.000 0.918 83 L HN 0.446 nan 8.230 nan 0.000 0.444 84 Y N -1.802 118.433 120.300 -0.109 0.000 2.557 84 Y HA 0.321 4.871 4.550 -0.000 0.000 0.247 84 Y C 0.970 176.798 175.900 -0.121 0.000 1.164 84 Y CA -0.678 57.351 58.100 -0.119 0.000 1.218 84 Y CB -0.005 38.368 38.460 -0.146 0.000 1.210 84 Y HN 0.154 nan 8.280 nan 0.000 0.529 85 Q N 1.164 120.925 119.800 -0.065 0.000 2.368 85 Q HA 0.338 4.678 4.340 -0.000 0.000 0.237 85 Q C -0.533 175.118 176.000 -0.582 0.000 0.987 85 Q CA 0.010 55.665 55.803 -0.247 0.000 0.896 85 Q CB 1.057 29.674 28.738 -0.202 0.000 1.241 85 Q HN 0.182 nan 8.270 nan 0.000 0.485 86 K N 0.295 120.322 120.400 -0.621 0.000 2.395 86 K HA 0.309 4.629 4.320 -0.000 0.000 0.245 86 K C -0.951 175.290 176.600 -0.598 0.000 1.017 86 K CA -0.947 54.990 56.287 -0.584 0.000 0.852 86 K CB 1.185 33.539 32.500 -0.243 0.000 1.311 86 K HN 0.404 nan 8.250 nan 0.000 0.452 87 D N 0.224 120.455 120.400 -0.281 0.000 2.232 87 D HA -0.058 4.582 4.640 -0.000 0.000 0.242 87 D C 0.933 177.217 176.300 -0.026 0.000 1.330 87 D CA 0.522 54.506 54.000 -0.026 0.000 0.954 87 D CB 0.405 41.211 40.800 0.010 0.000 1.202 87 D HN 0.565 nan 8.370 nan 0.000 0.530 88 S N -1.095 114.626 115.700 0.035 0.000 2.593 88 S HA -0.038 4.432 4.470 -0.000 0.000 0.217 88 S C 0.967 175.576 174.600 0.015 0.000 0.966 88 S CA 0.133 58.348 58.200 0.024 0.000 0.914 88 S CB 0.000 63.226 63.200 0.043 0.000 0.776 88 S HN 0.385 nan 8.310 nan 0.000 0.523 89 Q N 0.869 120.678 119.800 0.015 0.000 2.204 89 Q HA 0.320 4.660 4.340 -0.000 0.000 0.209 89 Q C 1.038 177.034 176.000 -0.007 0.000 0.861 89 Q CA 0.259 56.067 55.803 0.009 0.000 0.971 89 Q CB 0.268 29.015 28.738 0.016 0.000 1.095 89 Q HN 0.688 nan 8.270 nan 0.000 0.486 90 G N 2.282 111.066 108.800 -0.028 0.000 2.155 90 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 90 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 90 G C 0.112 174.985 174.900 -0.045 0.000 0.983 90 G CA 0.566 45.640 45.100 -0.043 0.000 0.676 90 G HN 0.306 nan 8.290 nan 0.000 0.528 91 K N 0.254 120.634 120.400 -0.034 0.000 2.201 91 K HA 0.612 4.932 4.320 -0.000 0.000 0.278 91 K C 0.661 177.229 176.600 -0.053 0.000 1.027 91 K CA -0.839 55.435 56.287 -0.022 0.000 0.909 91 K CB 0.334 32.842 32.500 0.013 0.000 1.062 91 K HN 0.173 nan 8.250 nan 0.000 0.465 92 L N 5.728 126.920 121.223 -0.053 0.000 2.360 92 L HA 0.073 4.413 4.340 -0.000 0.000 0.276 92 L C 1.077 177.958 176.870 0.018 0.000 1.121 92 L CA -0.525 54.261 54.840 -0.091 0.000 0.845 92 L CB 0.219 42.237 42.059 -0.068 0.000 1.143 92 L HN 0.767 nan 8.230 nan 0.000 0.452 93 F N 2.260 122.186 119.950 -0.039 0.000 2.106 93 F HA -0.314 4.213 4.527 -0.000 0.000 0.299 93 F C 2.400 178.067 175.800 -0.222 0.000 1.082 93 F CA 1.991 59.941 58.000 -0.084 0.000 1.244 93 F CB -0.729 38.235 39.000 -0.060 0.000 0.997 93 F HN 0.574 nan 8.300 nan 0.000 0.486 94 R N -0.178 120.298 120.500 -0.039 0.000 2.115 94 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 94 R C 1.624 177.871 176.300 -0.088 0.000 1.111 94 R CA 1.556 57.571 56.100 -0.142 0.000 0.976 94 R CB -0.745 29.447 30.300 -0.179 0.000 0.870 94 R HN 0.185 nan 8.270 nan 0.000 0.445 95 N N 0.922 119.597 118.700 -0.041 0.000 2.376 95 N HA 0.047 4.787 4.740 -0.000 0.000 0.177 95 N C 1.775 177.282 175.510 -0.005 0.000 1.024 95 N CA 0.873 53.908 53.050 -0.023 0.000 0.893 95 N CB 0.063 38.542 38.487 -0.012 0.000 0.980 95 N HN 0.256 nan 8.380 nan 0.000 0.439 96 I N 1.202 121.783 120.570 0.019 0.000 2.127 96 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 96 I C 2.016 178.137 176.117 0.006 0.000 1.075 96 I CA 1.144 62.470 61.300 0.042 0.000 1.334 96 I CB -0.246 37.824 38.000 0.116 0.000 1.040 96 I HN 0.043 nan 8.210 nan 0.000 0.405 97 L N 0.283 121.472 121.223 -0.056 0.000 2.056 97 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 97 L C 2.580 179.425 176.870 -0.042 0.000 1.078 97 L CA 1.369 56.163 54.840 -0.078 0.000 0.749 97 L CB -0.603 41.337 42.059 -0.198 0.000 0.901 97 L HN 0.140 nan 8.230 nan 0.000 0.433 98 K N 0.351 120.723 120.400 -0.048 0.000 2.026 98 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 98 K C 1.983 178.579 176.600 -0.006 0.000 1.048 98 K CA 1.623 57.895 56.287 -0.024 0.000 0.929 98 K CB -0.211 32.271 32.500 -0.030 0.000 0.713 98 K HN 0.366 nan 8.250 nan 0.000 0.439 99 E N 0.966 121.165 120.200 -0.003 0.000 2.209 99 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 99 E C 0.608 177.216 176.600 0.013 0.000 0.993 99 E CA 1.051 57.455 56.400 0.007 0.000 0.819 99 E CB 0.008 29.715 29.700 0.011 0.000 0.745 99 E HN 0.299 nan 8.360 nan 0.000 0.477 100 K N -0.002 120.408 120.400 0.017 0.000 2.862 100 K HA 0.224 4.544 4.320 -0.000 0.000 0.229 100 K C 0.652 177.264 176.600 0.021 0.000 1.107 100 K CA 0.357 56.658 56.287 0.023 0.000 1.222 100 K CB 0.531 33.052 32.500 0.034 0.000 1.067 100 K HN 0.156 nan 8.250 nan 0.000 0.464 101 G N 1.524 110.333 108.800 0.016 0.000 2.155 101 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 101 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 101 G C 0.137 175.048 174.900 0.020 0.000 0.983 101 G CA -0.061 45.049 45.100 0.017 0.000 0.676 101 G HN 0.418 nan 8.290 nan 0.000 0.528 102 I N 0.981 121.563 120.570 0.019 0.000 2.365 102 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 102 I C 0.914 177.050 176.117 0.031 0.000 1.004 102 I CA -1.095 60.221 61.300 0.027 0.000 1.311 102 I CB 1.587 39.601 38.000 0.024 0.000 1.401 102 I HN -0.159 nan 8.210 nan 0.000 0.491 103 V N 7.360 127.318 119.914 0.075 0.000 2.521 103 V HA 0.081 4.201 4.120 -0.000 0.000 0.286 103 V C 0.388 176.594 176.094 0.187 0.000 1.034 103 V CA -0.231 62.154 62.300 0.141 0.000 1.045 103 V CB 1.166 33.123 31.823 0.224 0.000 0.974 103 V HN 0.406 nan 8.190 nan 0.000 0.480 104 V N 4.428 124.337 119.914 -0.008 0.000 2.547 104 V HA 0.862 4.982 4.120 -0.000 0.000 0.299 104 V C 0.668 176.391 176.094 -0.619 0.000 1.040 104 V CA 0.060 62.228 62.300 -0.220 0.000 0.913 104 V CB 1.677 33.356 31.823 -0.240 0.000 0.992 104 V HN 1.020 nan 8.190 nan 0.000 0.449 105 G N 2.789 110.958 108.800 -1.052 0.000 2.730 105 G HA2 0.769 4.729 3.960 -0.000 0.000 0.289 105 G HA3 0.769 4.729 3.960 -0.000 0.000 0.289 105 G C -1.834 172.624 174.900 -0.737 0.000 1.341 105 G CA -0.580 43.581 45.100 -1.565 0.000 0.932 105 G HN 0.568 nan 8.290 nan 0.000 0.481 106 I N -0.630 119.596 120.570 -0.575 0.000 2.769 106 I HA 0.485 4.655 4.170 -0.000 0.000 0.298 106 I C -0.223 175.776 176.117 -0.196 0.000 1.128 106 I CA -1.339 59.720 61.300 -0.403 0.000 1.031 106 I CB 2.239 39.823 38.000 -0.693 0.000 1.235 106 I HN 0.405 nan 8.210 nan 0.000 0.423 107 K N 6.747 127.095 120.400 -0.087 0.000 2.383 107 K HA 0.246 4.566 4.320 -0.000 0.000 0.286 107 K C -0.230 176.371 176.600 0.001 0.000 1.051 107 K CA 0.042 56.334 56.287 0.008 0.000 0.974 107 K CB 0.455 33.012 32.500 0.094 0.000 0.968 107 K HN 0.803 nan 8.250 nan 0.000 0.475 108 L N 2.698 123.939 121.223 0.031 0.000 2.515 108 L HA 0.037 4.377 4.340 -0.000 0.000 0.223 108 L C 0.614 177.482 176.870 -0.003 0.000 1.079 108 L CA -0.247 54.659 54.840 0.110 0.000 0.857 108 L CB -0.135 42.112 42.059 0.312 0.000 1.050 108 L HN 0.734 nan 8.230 nan 0.000 0.476 109 D N -0.403 119.850 120.400 -0.244 0.000 2.349 109 D HA -0.070 4.570 4.640 -0.000 0.000 0.239 109 D C 0.352 176.386 176.300 -0.443 0.000 1.315 109 D CA -0.033 53.497 54.000 -0.783 0.000 0.937 109 D CB 0.511 40.451 40.800 -1.434 0.000 1.133 109 D HN -0.033 nan 8.370 nan 0.000 0.489 110 Q N -1.036 118.479 119.800 -0.476 0.000 2.063 110 Q HA 0.390 4.730 4.340 -0.000 0.000 0.245 110 Q C -0.501 175.374 176.000 -0.209 0.000 0.828 110 Q CA -0.127 55.539 55.803 -0.228 0.000 1.089 110 Q CB 1.023 29.684 28.738 -0.128 0.000 1.232 110 Q HN 0.814 nan 8.270 nan 0.000 0.445 111 G N -0.636 107.988 108.800 -0.293 0.000 2.662 111 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.686 111 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.686 111 G C -0.033 174.753 174.900 -0.190 0.000 1.271 111 G CA -0.764 44.217 45.100 -0.197 0.000 0.816 111 G HN 0.299 nan 8.290 nan 0.000 0.608 112 G N -0.686 108.035 108.800 -0.132 0.000 2.606 112 G HA2 0.812 4.772 3.960 -0.000 0.000 0.252 112 G HA3 0.812 4.772 3.960 -0.000 0.000 0.252 112 G C 0.327 175.194 174.900 -0.055 0.000 1.206 112 G CA 0.698 45.745 45.100 -0.089 0.000 0.861 112 G HN 2.227 nan 8.290 nan 0.000 0.561 113 A N 1.987 124.789 122.820 -0.030 0.000 2.459 113 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 113 A C -2.788 174.794 177.584 -0.004 0.000 1.039 113 A CA -1.289 50.741 52.037 -0.013 0.000 0.698 113 A CB 2.171 21.169 19.000 -0.002 0.000 1.261 113 A HN 0.556 nan 8.150 nan 0.000 0.405 114 P HA 0.274 nan 4.420 nan 0.000 0.271 114 P C -0.906 176.398 177.300 0.006 0.000 1.216 114 P CA -0.076 63.023 63.100 -0.001 0.000 0.771 114 P CB 0.988 32.686 31.700 -0.003 0.000 0.864 115 L N 3.694 124.922 121.223 0.007 0.000 2.283 115 L HA 0.466 4.806 4.340 -0.000 0.000 0.281 115 L C 0.495 177.371 176.870 0.010 0.000 1.033 115 L CA -0.767 54.080 54.840 0.012 0.000 0.848 115 L CB 0.141 42.209 42.059 0.015 0.000 1.226 115 L HN 0.445 nan 8.230 nan 0.000 0.429 116 A N 3.240 126.066 122.820 0.010 0.000 2.475 116 A HA 0.467 4.787 4.320 -0.000 0.000 0.239 116 A C 1.342 178.932 177.584 0.010 0.000 1.087 116 A CA 0.405 52.447 52.037 0.009 0.000 0.779 116 A CB -0.346 18.659 19.000 0.009 0.000 1.036 116 A HN 1.613 nan 8.150 nan 0.000 0.506 117 G N -0.074 108.731 108.800 0.009 0.000 2.179 117 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.257 117 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.257 117 G C 0.341 175.247 174.900 0.010 0.000 1.010 117 G CA 0.832 45.938 45.100 0.009 0.000 0.736 117 G HN 1.189 nan 8.290 nan 0.000 0.513 118 T N -0.531 114.029 114.554 0.010 0.000 2.924 118 T HA 0.489 4.839 4.350 -0.000 0.000 0.291 118 T C 0.234 174.939 174.700 0.008 0.000 1.045 118 T CA -0.324 61.781 62.100 0.010 0.000 1.015 118 T CB 1.255 70.129 68.868 0.010 0.000 1.103 118 T HN 0.248 nan 8.240 nan 0.000 0.496 119 N N 2.042 120.747 118.700 0.008 0.000 3.050 119 N HA 0.089 4.829 4.740 -0.000 0.000 0.289 119 N C 0.019 175.531 175.510 0.003 0.000 1.209 119 N CA 0.139 53.193 53.050 0.006 0.000 1.154 119 N CB -0.882 37.609 38.487 0.008 0.000 1.444 119 N HN 0.649 nan 8.380 nan 0.000 0.529 120 K N -0.350 120.051 120.400 0.002 0.000 3.391 120 K HA -0.202 4.118 4.320 -0.000 0.000 0.307 120 K C -0.680 175.918 176.600 -0.003 0.000 1.304 120 K CA 0.806 57.092 56.287 -0.002 0.000 0.904 120 K CB -1.163 31.335 32.500 -0.003 0.000 1.293 120 K HN 0.640 nan 8.250 nan 0.000 0.470 121 E N 0.924 121.124 120.200 -0.000 0.000 2.374 121 E HA 0.249 4.599 4.350 -0.000 0.000 0.260 121 E C 0.585 177.186 176.600 0.001 0.000 1.101 121 E CA 0.196 56.596 56.400 0.000 0.000 0.907 121 E CB 0.985 30.688 29.700 0.005 0.000 1.014 121 E HN 0.291 nan 8.360 nan 0.000 0.427 122 T N -1.308 113.246 114.554 0.001 0.000 2.901 122 T HA 0.539 4.889 4.350 -0.000 0.000 0.293 122 T C 0.009 174.718 174.700 0.015 0.000 1.084 122 T CA -0.867 61.234 62.100 0.001 0.000 1.008 122 T CB 1.788 70.648 68.868 -0.013 0.000 1.170 122 T HN 0.323 nan 8.240 nan 0.000 0.509 123 T N 0.932 115.499 114.554 0.021 0.000 2.819 123 T HA 0.710 5.060 4.350 -0.000 0.000 0.271 123 T C -0.656 174.066 174.700 0.037 0.000 0.986 123 T CA -0.836 61.294 62.100 0.049 0.000 0.989 123 T CB 0.644 69.554 68.868 0.071 0.000 1.396 123 T HN 0.596 nan 8.240 nan 0.000 0.597 124 I N 1.268 121.901 120.570 0.104 0.000 2.534 124 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 124 I C 0.051 176.178 176.117 0.017 0.000 1.077 124 I CA -0.666 60.613 61.300 -0.036 0.000 1.051 124 I CB 1.865 39.786 38.000 -0.132 0.000 1.234 124 I HN 0.668 nan 8.210 nan 0.000 0.425 125 Q N 2.798 122.539 119.800 -0.098 0.000 2.382 125 Q HA 0.544 4.884 4.340 -0.000 0.000 0.229 125 Q C 0.845 176.758 176.000 -0.145 0.000 1.006 125 Q CA 0.291 56.074 55.803 -0.033 0.000 0.916 125 Q CB 1.137 29.843 28.738 -0.054 0.000 1.235 125 Q HN 0.985 nan 8.270 nan 0.000 0.512 126 G N -0.252 108.600 108.800 0.088 0.000 2.273 126 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.162 126 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.162 126 G C 0.459 175.589 174.900 0.384 0.000 1.006 126 G CA -0.283 44.913 45.100 0.159 0.000 0.704 126 G HN 0.487 nan 8.290 nan 0.000 0.487 127 L N 1.100 122.553 121.223 0.384 0.000 2.492 127 L HA 0.251 4.591 4.340 -0.000 0.000 0.223 127 L C 0.374 177.341 176.870 0.162 0.000 1.132 127 L CA 0.031 55.027 54.840 0.259 0.000 0.850 127 L CB -0.191 41.967 42.059 0.166 0.000 0.966 127 L HN 0.061 nan 8.230 nan 0.000 0.454 128 D N 1.199 121.677 120.400 0.129 0.000 2.425 128 D HA 0.188 4.827 4.640 -0.000 0.000 0.247 128 D C 1.254 177.598 176.300 0.075 0.000 1.147 128 D CA 1.006 55.055 54.000 0.082 0.000 0.879 128 D CB 1.218 42.053 40.800 0.058 0.000 1.179 128 D HN 0.220 nan 8.370 nan 0.000 0.456 129 G N 1.792 110.627 108.800 0.058 0.000 2.212 129 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 129 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 129 G C 1.023 175.961 174.900 0.063 0.000 1.002 129 G CA 0.586 45.713 45.100 0.044 0.000 0.729 129 G HN 0.493 nan 8.290 nan 0.000 0.517 130 L N 0.812 122.097 121.223 0.103 0.000 2.083 130 L HA 0.089 4.429 4.340 -0.000 0.000 0.209 130 L C 2.728 179.668 176.870 0.118 0.000 1.083 130 L CA 2.981 57.909 54.840 0.148 0.000 0.752 130 L CB -0.745 41.435 42.059 0.202 0.000 0.899 130 L HN 0.309 nan 8.230 nan 0.000 0.433 131 S N -0.989 114.760 115.700 0.082 0.000 2.382 131 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 131 S C 1.770 176.396 174.600 0.043 0.000 1.027 131 S CA 1.369 59.606 58.200 0.062 0.000 0.991 131 S CB -0.122 63.102 63.200 0.042 0.000 0.823 131 S HN 0.579 nan 8.310 nan 0.000 0.469 132 E N 1.004 121.218 120.200 0.024 0.000 2.072 132 E HA -0.017 4.333 4.350 -0.000 0.000 0.191 132 E C 2.245 178.826 176.600 -0.032 0.000 0.985 132 E CA 0.859 57.255 56.400 -0.005 0.000 0.801 132 E CB -0.198 29.494 29.700 -0.014 0.000 0.750 132 E HN 0.376 nan 8.360 nan 0.000 0.452 133 R N -0.045 120.438 120.500 -0.029 0.000 2.080 133 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 133 R C 2.370 178.662 176.300 -0.014 0.000 1.137 133 R CA 1.715 57.755 56.100 -0.101 0.000 0.943 133 R CB -0.755 29.558 30.300 0.020 0.000 0.846 133 R HN 0.261 nan 8.270 nan 0.000 0.431 134 C N -0.185 119.202 119.300 0.144 0.000 2.413 134 C HA -0.139 4.321 4.460 -0.000 0.000 0.276 134 C C 2.901 177.976 174.990 0.141 0.000 1.248 134 C CA 0.804 59.957 59.018 0.226 0.000 1.742 134 C CB -1.091 26.752 27.740 0.171 0.000 2.017 134 C HN 0.642 nan 8.230 nan 0.000 0.481 135 A N -0.182 122.676 122.820 0.063 0.000 1.940 135 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 135 A C 2.067 179.670 177.584 0.031 0.000 1.176 135 A CA 2.231 54.293 52.037 0.042 0.000 0.631 135 A CB -0.651 18.360 19.000 0.018 0.000 0.814 135 A HN 0.608 nan 8.150 nan 0.000 0.446 136 Q N -1.240 118.545 119.800 -0.025 0.000 2.079 136 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 136 Q C 1.696 177.713 176.000 0.028 0.000 0.974 136 Q CA 1.929 57.697 55.803 -0.059 0.000 0.840 136 Q CB -0.575 28.066 28.738 -0.162 0.000 0.898 136 Q HN 0.683 nan 8.270 nan 0.000 0.430 137 Y N 0.287 120.627 120.300 0.067 0.000 2.224 137 Y HA -0.132 4.418 4.550 -0.000 0.000 0.289 137 Y C 2.148 178.053 175.900 0.007 0.000 1.146 137 Y CA 1.500 59.626 58.100 0.044 0.000 1.182 137 Y CB -0.470 38.011 38.460 0.034 0.000 0.983 137 Y HN 0.104 nan 8.280 nan 0.000 0.524 138 K N 0.974 121.480 120.400 0.176 0.000 2.152 138 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 138 K C 1.631 178.271 176.600 0.066 0.000 1.048 138 K CA 1.604 57.946 56.287 0.093 0.000 0.933 138 K CB -0.156 32.387 32.500 0.072 0.000 0.721 138 K HN 0.198 nan 8.250 nan 0.000 0.447 139 K N -0.136 120.306 120.400 0.070 0.000 2.305 139 K HA -0.018 4.302 4.320 -0.000 0.000 0.199 139 K C 0.133 176.768 176.600 0.058 0.000 1.047 139 K CA 0.960 57.276 56.287 0.048 0.000 0.976 139 K CB 0.255 32.776 32.500 0.035 0.000 0.765 139 K HN 0.132 nan 8.250 nan 0.000 0.474 140 D N -0.093 120.361 120.400 0.091 0.000 2.460 140 D HA 0.112 4.752 4.640 -0.000 0.000 0.229 140 D C 0.862 177.170 176.300 0.012 0.000 1.170 140 D CA 0.275 54.328 54.000 0.089 0.000 0.827 140 D CB 0.705 41.623 40.800 0.197 0.000 0.973 140 D HN 0.343 nan 8.370 nan 0.000 0.496 141 G N -0.401 108.403 108.800 0.007 0.000 2.217 141 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.246 141 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.246 141 G C 0.511 175.375 174.900 -0.060 0.000 0.990 141 G CA 0.095 45.175 45.100 -0.032 0.000 0.627 141 G HN 0.323 nan 8.290 nan 0.000 0.522 142 V N 1.464 121.341 119.914 -0.063 0.000 2.715 142 V HA 0.382 4.502 4.120 -0.000 0.000 0.299 142 V C 0.822 176.875 176.094 -0.069 0.000 1.054 142 V CA 0.777 62.997 62.300 -0.134 0.000 1.077 142 V CB 1.578 33.283 31.823 -0.196 0.000 0.972 142 V HN 0.274 nan 8.190 nan 0.000 0.484 143 D N 2.283 122.631 120.400 -0.086 0.000 2.469 143 D HA 0.233 4.873 4.640 -0.000 0.000 0.213 143 D C -0.330 176.057 176.300 0.145 0.000 1.135 143 D CA 0.486 54.515 54.000 0.048 0.000 0.834 143 D CB 0.938 41.807 40.800 0.115 0.000 1.009 143 D HN 0.498 nan 8.370 nan 0.000 0.507 144 F N -1.125 118.821 119.950 -0.007 0.000 2.719 144 F HA 0.666 5.193 4.527 -0.000 0.000 0.309 144 F C -0.683 175.130 175.800 0.022 0.000 1.138 144 F CA -1.316 56.688 58.000 0.007 0.000 0.943 144 F CB 0.988 39.986 39.000 -0.004 0.000 1.304 144 F HN -0.213 nan 8.300 nan 0.000 0.445 145 G N 1.262 110.251 108.800 0.314 0.000 2.569 145 G HA2 0.604 4.564 3.960 -0.000 0.000 0.300 145 G HA3 0.604 4.564 3.960 -0.000 0.000 0.300 145 G C -2.217 172.937 174.900 0.423 0.000 1.269 145 G CA -1.072 44.187 45.100 0.266 0.000 0.959 145 G HN 0.746 nan 8.290 nan 0.000 0.478 146 K N 0.277 120.878 120.400 0.334 0.000 2.378 146 K HA 0.389 4.709 4.320 -0.000 0.000 0.252 146 K C -2.029 174.671 176.600 0.166 0.000 0.931 146 K CA -0.849 55.610 56.287 0.286 0.000 0.794 146 K CB 2.458 35.071 32.500 0.188 0.000 1.181 146 K HN 0.587 nan 8.250 nan 0.000 0.425 147 W N 6.335 127.534 121.300 -0.169 0.000 2.884 147 W HA 0.343 5.003 4.660 -0.000 0.000 0.336 147 W C -1.518 174.881 176.519 -0.201 0.000 1.038 147 W CA -0.588 56.492 57.345 -0.443 0.000 1.247 147 W CB 1.130 29.874 29.460 -1.194 0.000 1.351 147 W HN 0.671 nan 8.180 nan 0.000 0.446 148 R N 4.531 124.915 120.500 -0.194 0.000 2.295 148 R HA 0.691 5.031 4.340 -0.000 0.000 0.324 148 R C -0.808 175.440 176.300 -0.087 0.000 0.968 148 R CA -0.177 55.888 56.100 -0.058 0.000 0.837 148 R CB 1.327 31.584 30.300 -0.071 0.000 1.133 148 R HN 0.446 nan 8.270 nan 0.000 0.450 149 A N 3.656 126.525 122.820 0.082 0.000 2.295 149 A HA 0.558 4.878 4.320 -0.000 0.000 0.318 149 A C -0.830 176.763 177.584 0.016 0.000 1.134 149 A CA -0.635 51.438 52.037 0.061 0.000 0.827 149 A CB 1.647 20.727 19.000 0.134 0.000 1.136 149 A HN 0.504 nan 8.150 nan 0.000 0.493 150 V N 2.346 122.259 119.914 -0.002 0.000 2.448 150 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 150 V C -0.719 175.373 176.094 -0.004 0.000 1.025 150 V CA -0.148 62.145 62.300 -0.011 0.000 0.859 150 V CB 1.016 32.821 31.823 -0.030 0.000 0.988 150 V HN 0.728 nan 8.190 nan 0.000 0.431 151 L N 6.041 127.261 121.223 -0.006 0.000 2.370 151 L HA 0.799 5.139 4.340 -0.000 0.000 0.266 151 L C -0.033 176.819 176.870 -0.030 0.000 1.002 151 L CA -0.556 54.277 54.840 -0.011 0.000 0.818 151 L CB 1.940 43.997 42.059 -0.003 0.000 1.325 151 L HN 0.728 nan 8.230 nan 0.000 0.418 152 R N 1.951 122.426 120.500 -0.041 0.000 2.867 152 R HA 0.737 5.077 4.340 -0.000 0.000 0.268 152 R C -1.444 174.794 176.300 -0.103 0.000 1.014 152 R CA -0.800 55.257 56.100 -0.071 0.000 0.946 152 R CB 1.786 32.057 30.300 -0.048 0.000 1.208 152 R HN 0.530 nan 8.270 nan 0.000 0.477 153 I N 1.431 121.887 120.570 -0.190 0.000 2.330 153 I HA 0.593 4.763 4.170 -0.000 0.000 0.289 153 I C -0.145 175.882 176.117 -0.149 0.000 1.001 153 I CA -0.412 60.732 61.300 -0.261 0.000 1.193 153 I CB 1.350 38.950 38.000 -0.668 0.000 1.345 153 I HN 0.950 nan 8.210 nan 0.000 0.461 154 A N 4.918 127.698 122.820 -0.066 0.000 2.809 154 A HA 0.331 4.651 4.320 -0.000 0.000 0.310 154 A C -1.403 176.190 177.584 0.014 0.000 1.138 154 A CA -0.618 51.410 52.037 -0.013 0.000 0.610 154 A CB 0.633 19.629 19.000 -0.007 0.000 1.432 154 A HN 0.522 nan 8.150 nan 0.000 0.597 155 D N 0.714 121.127 120.400 0.020 0.000 2.472 155 D HA 0.247 4.887 4.640 -0.000 0.000 0.248 155 D C 0.374 176.686 176.300 0.019 0.000 1.174 155 D CA 1.477 55.491 54.000 0.024 0.000 0.883 155 D CB 0.068 40.880 40.800 0.020 0.000 1.149 155 D HN 0.519 nan 8.370 nan 0.000 0.488 156 Q N 0.559 120.374 119.800 0.025 0.000 2.468 156 Q HA -0.229 4.111 4.340 -0.000 0.000 0.256 156 Q C -0.717 175.297 176.000 0.023 0.000 0.984 156 Q CA 0.835 56.652 55.803 0.024 0.000 1.110 156 Q CB -1.930 26.819 28.738 0.019 0.000 1.527 156 Q HN 0.546 nan 8.270 nan 0.000 0.535 157 C N -0.743 118.569 119.300 0.020 0.000 2.802 157 C HA 0.689 5.149 4.460 -0.000 0.000 0.307 157 C C -2.397 172.600 174.990 0.012 0.000 1.222 157 C CA -1.673 57.352 59.018 0.012 0.000 1.580 157 C CB 1.613 29.350 27.740 -0.004 0.000 2.119 157 C HN 0.064 nan 8.230 nan 0.000 0.479 158 P HA 0.285 nan 4.420 nan 0.000 0.285 158 P C -0.293 177.028 177.300 0.036 0.000 1.259 158 P CA 0.207 63.318 63.100 0.019 0.000 0.794 158 P CB 0.949 32.661 31.700 0.019 0.000 0.940 159 S N 1.211 116.928 115.700 0.028 0.000 2.603 159 S HA 0.168 4.638 4.470 -0.000 0.000 0.268 159 S C 1.290 175.909 174.600 0.032 0.000 1.317 159 S CA -0.285 57.933 58.200 0.031 0.000 1.012 159 S CB 0.179 63.393 63.200 0.024 0.000 0.926 159 S HN 0.351 nan 8.310 nan 0.000 0.539 160 S N 1.062 116.781 115.700 0.033 0.000 2.359 160 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 160 S C 1.734 176.348 174.600 0.025 0.000 1.035 160 S CA 1.206 59.424 58.200 0.030 0.000 1.018 160 S CB -0.841 62.377 63.200 0.029 0.000 0.876 160 S HN 0.660 nan 8.310 nan 0.000 0.448 161 L N 2.315 123.552 121.223 0.023 0.000 1.971 161 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 161 L C 2.488 179.371 176.870 0.022 0.000 1.072 161 L CA 2.099 56.952 54.840 0.022 0.000 0.758 161 L CB -1.346 40.726 42.059 0.020 0.000 0.889 161 L HN 0.258 nan 8.230 nan 0.000 0.433 162 A N -0.235 122.598 122.820 0.022 0.000 1.873 162 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 162 A C 2.317 179.914 177.584 0.022 0.000 1.193 162 A CA 2.549 54.599 52.037 0.021 0.000 0.629 162 A CB -1.085 17.925 19.000 0.018 0.000 0.826 162 A HN 0.560 nan 8.150 nan 0.000 0.447 163 I N 0.155 120.737 120.570 0.020 0.000 2.142 163 I HA -0.354 3.816 4.170 -0.000 0.000 0.240 163 I C 2.987 179.109 176.117 0.009 0.000 1.078 163 I CA 1.934 63.244 61.300 0.017 0.000 1.343 163 I CB -0.522 37.490 38.000 0.020 0.000 1.046 163 I HN 0.689 nan 8.210 nan 0.000 0.405 164 Q N 1.310 121.117 119.800 0.012 0.000 2.030 164 Q HA -0.310 4.030 4.340 -0.000 0.000 0.204 164 Q C 1.995 177.996 176.000 0.001 0.000 0.986 164 Q CA 2.145 57.952 55.803 0.006 0.000 0.843 164 Q CB -0.489 28.257 28.738 0.014 0.000 0.904 164 Q HN 0.449 nan 8.270 nan 0.000 0.420 165 E N 1.437 121.645 120.200 0.013 0.000 2.058 165 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 165 E C 1.789 178.401 176.600 0.019 0.000 0.997 165 E CA 2.006 58.418 56.400 0.019 0.000 0.801 165 E CB -0.346 29.371 29.700 0.030 0.000 0.746 165 E HN 0.477 nan 8.360 nan 0.000 0.450 166 N N -0.049 118.669 118.700 0.030 0.000 2.223 166 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 166 N C 1.607 177.118 175.510 0.001 0.000 1.016 166 N CA 1.247 54.330 53.050 0.054 0.000 0.863 166 N CB -0.201 38.324 38.487 0.062 0.000 0.983 166 N HN 0.335 nan 8.380 nan 0.000 0.429 167 A N 1.713 124.511 122.820 -0.038 0.000 1.898 167 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 167 A C 2.030 179.510 177.584 -0.173 0.000 1.181 167 A CA 0.961 52.937 52.037 -0.102 0.000 0.620 167 A CB -0.372 18.575 19.000 -0.088 0.000 0.819 167 A HN 0.292 nan 8.150 nan 0.000 0.442 168 N N 0.431 119.056 118.700 -0.126 0.000 2.166 168 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 168 N C 2.011 177.365 175.510 -0.260 0.000 1.019 168 N CA 1.311 54.237 53.050 -0.205 0.000 0.856 168 N CB -0.295 38.153 38.487 -0.064 0.000 0.993 168 N HN 0.486 nan 8.380 nan 0.000 0.426 169 A N 1.919 124.644 122.820 -0.158 0.000 1.858 169 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 169 A C 2.383 179.659 177.584 -0.512 0.000 1.190 169 A CA 0.960 52.870 52.037 -0.212 0.000 0.617 169 A CB -0.873 18.154 19.000 0.045 0.000 0.827 169 A HN 0.159 nan 8.150 nan 0.000 0.443 170 L N -0.732 120.227 121.223 -0.441 0.000 2.079 170 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 170 L C 3.102 179.758 176.870 -0.358 0.000 1.081 170 L CA 1.083 55.654 54.840 -0.448 0.000 0.752 170 L CB -0.497 41.431 42.059 -0.218 0.000 0.896 170 L HN 0.472 nan 8.230 nan 0.000 0.433 171 A N -0.376 122.192 122.820 -0.420 0.000 1.902 171 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 171 A C 2.375 179.698 177.584 -0.435 0.000 1.181 171 A CA 1.347 53.072 52.037 -0.520 0.000 0.623 171 A CB -0.397 17.990 19.000 -1.021 0.000 0.818 171 A HN 0.243 nan 8.150 nan 0.000 0.443 172 R N -1.515 118.744 120.500 -0.402 0.000 2.081 172 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 172 R C 2.090 178.293 176.300 -0.161 0.000 1.131 172 R CA 1.719 57.726 56.100 -0.155 0.000 0.960 172 R CB -1.117 29.125 30.300 -0.097 0.000 0.856 172 R HN 0.791 nan 8.270 nan 0.000 0.436 173 Y N 1.166 121.193 120.300 -0.455 0.000 2.165 173 Y HA -0.189 4.361 4.550 -0.000 0.000 0.286 173 Y C 2.148 177.916 175.900 -0.221 0.000 1.155 173 Y CA 1.342 59.180 58.100 -0.436 0.000 1.164 173 Y CB -0.575 37.293 38.460 -0.986 0.000 0.978 173 Y HN 0.033 nan 8.280 nan 0.000 0.513 174 A N -0.197 122.190 122.820 -0.722 0.000 1.877 174 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 174 A C 2.571 179.945 177.584 -0.351 0.000 1.186 174 A CA 2.193 53.820 52.037 -0.683 0.000 0.620 174 A CB -1.579 17.183 19.000 -0.395 0.000 0.822 174 A HN 0.584 nan 8.150 nan 0.000 0.443 175 S N -0.263 115.322 115.700 -0.193 0.000 2.368 175 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 175 S C 1.949 176.511 174.600 -0.064 0.000 1.030 175 S CA 1.502 59.664 58.200 -0.063 0.000 0.999 175 S CB -0.612 62.609 63.200 0.035 0.000 0.844 175 S HN 0.464 nan 8.310 nan 0.000 0.459 176 I N 0.976 121.502 120.570 -0.074 0.000 2.127 176 I HA -0.253 3.917 4.170 -0.000 0.000 0.241 176 I C 2.737 178.833 176.117 -0.034 0.000 1.075 176 I CA 1.253 62.535 61.300 -0.029 0.000 1.334 176 I CB -0.769 37.240 38.000 0.016 0.000 1.040 176 I HN 0.429 nan 8.210 nan 0.000 0.405 177 C N 0.443 119.681 119.300 -0.103 0.000 2.359 177 C HA -0.253 4.207 4.460 -0.000 0.000 0.277 177 C C 2.892 177.860 174.990 -0.037 0.000 1.192 177 C CA 1.271 60.247 59.018 -0.070 0.000 1.759 177 C CB -1.226 26.370 27.740 -0.239 0.000 2.038 177 C HN 0.521 nan 8.230 nan 0.000 0.448 178 Q N -0.573 119.189 119.800 -0.064 0.000 2.173 178 Q HA -0.302 4.038 4.340 -0.000 0.000 0.208 178 Q C 2.129 178.124 176.000 -0.008 0.000 0.989 178 Q CA 1.782 57.575 55.803 -0.017 0.000 0.872 178 Q CB -0.341 28.400 28.738 0.004 0.000 0.909 178 Q HN 0.595 nan 8.270 nan 0.000 0.420 179 Q N 0.268 120.062 119.800 -0.010 0.000 2.364 179 Q HA -0.037 4.303 4.340 -0.000 0.000 0.207 179 Q C 0.452 176.455 176.000 0.005 0.000 0.970 179 Q CA 0.948 56.749 55.803 -0.004 0.000 0.888 179 Q CB 0.221 28.960 28.738 0.001 0.000 0.951 179 Q HN 0.322 nan 8.270 nan 0.000 0.469 180 N N -1.583 117.126 118.700 0.015 0.000 2.235 180 N HA 0.190 4.930 4.740 -0.000 0.000 0.231 180 N C 0.047 175.578 175.510 0.035 0.000 1.177 180 N CA 0.625 53.691 53.050 0.028 0.000 0.874 180 N CB 1.391 39.906 38.487 0.047 0.000 1.097 180 N HN 0.248 nan 8.380 nan 0.000 0.518 181 G N 1.131 109.948 108.800 0.028 0.000 2.136 181 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.242 181 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.242 181 G C -0.113 174.820 174.900 0.054 0.000 0.989 181 G CA 0.052 45.173 45.100 0.036 0.000 0.682 181 G HN 0.247 nan 8.290 nan 0.000 0.522 182 L N -0.122 121.136 121.223 0.059 0.000 2.334 182 L HA 0.708 5.048 4.340 -0.000 0.000 0.272 182 L C 0.507 177.428 176.870 0.085 0.000 1.020 182 L CA -1.322 53.568 54.840 0.084 0.000 0.812 182 L CB 2.017 44.127 42.059 0.085 0.000 1.264 182 L HN -0.084 nan 8.230 nan 0.000 0.439 183 V N 3.625 123.622 119.914 0.137 0.000 2.407 183 V HA 0.306 4.426 4.120 -0.000 0.000 0.278 183 V C -2.045 174.117 176.094 0.114 0.000 1.037 183 V CA -1.464 60.895 62.300 0.098 0.000 0.900 183 V CB 1.763 33.637 31.823 0.086 0.000 0.983 183 V HN 0.563 nan 8.190 nan 0.000 0.459 184 P HA 0.326 nan 4.420 nan 0.000 0.292 184 P C -0.508 176.841 177.300 0.081 0.000 1.326 184 P CA -0.188 62.896 63.100 -0.026 0.000 0.787 184 P CB 0.882 32.384 31.700 -0.331 0.000 0.903 185 I N 4.512 125.221 120.570 0.232 0.000 2.294 185 I HA 0.073 4.243 4.170 -0.000 0.000 0.295 185 I C 0.504 176.745 176.117 0.207 0.000 1.098 185 I CA -0.696 60.693 61.300 0.149 0.000 1.277 185 I CB 0.913 39.012 38.000 0.165 0.000 1.434 185 I HN 0.030 nan 8.210 nan 0.000 0.498 186 V N 7.096 127.082 119.914 0.121 0.000 2.450 186 V HA -0.023 4.097 4.120 -0.000 0.000 0.281 186 V C 0.721 176.857 176.094 0.071 0.000 1.019 186 V CA 0.107 62.475 62.300 0.114 0.000 1.062 186 V CB 0.647 32.440 31.823 -0.051 0.000 0.979 186 V HN 0.700 nan 8.190 nan 0.000 0.477 187 E N 8.648 128.916 120.200 0.113 0.000 2.267 187 E HA 0.297 4.647 4.350 -0.000 0.000 0.241 187 E C -2.431 174.205 176.600 0.059 0.000 0.950 187 E CA -1.977 54.461 56.400 0.064 0.000 0.776 187 E CB 1.300 31.042 29.700 0.070 0.000 1.207 187 E HN 0.467 nan 8.360 nan 0.000 0.436 188 P HA 0.079 nan 4.420 nan 0.000 0.231 188 P C -0.619 176.695 177.300 0.023 0.000 1.811 188 P CA -0.050 63.065 63.100 0.025 0.000 1.051 188 P CB -0.154 31.546 31.700 -0.000 0.000 1.951 189 E N 1.855 122.069 120.200 0.025 0.000 2.338 189 E HA 0.172 4.522 4.350 -0.000 0.000 0.272 189 E C -0.776 175.833 176.600 0.016 0.000 1.029 189 E CA -0.617 55.797 56.400 0.023 0.000 0.872 189 E CB 0.812 30.525 29.700 0.022 0.000 1.015 189 E HN 0.003 nan 8.360 nan 0.000 0.417 190 V N 6.572 126.498 119.914 0.020 0.000 2.339 190 V HA 0.091 4.211 4.120 -0.000 0.000 0.261 190 V C 0.334 176.432 176.094 0.007 0.000 1.058 190 V CA -0.549 61.753 62.300 0.003 0.000 0.897 190 V CB 0.135 31.960 31.823 0.002 0.000 1.052 190 V HN 0.715 nan 8.190 nan 0.000 0.480 191 I N 9.896 130.463 120.570 -0.005 0.000 2.906 191 I HA 0.013 4.183 4.170 -0.000 0.000 0.301 191 I C -0.551 175.587 176.117 0.035 0.000 1.221 191 I CA -1.023 60.277 61.300 -0.001 0.000 1.435 191 I CB 0.689 38.678 38.000 -0.019 0.000 1.345 191 I HN 0.479 nan 8.210 nan 0.000 0.558 192 P HA -0.022 nan 4.420 nan 0.000 0.242 192 P C -0.266 177.138 177.300 0.174 0.000 1.197 192 P CA 0.066 63.255 63.100 0.147 0.000 0.765 192 P CB -0.087 31.659 31.700 0.078 0.000 0.936 193 D N 0.974 121.427 120.400 0.088 0.000 2.478 193 D HA 0.323 4.963 4.640 -0.000 0.000 0.234 193 D C 1.447 177.872 176.300 0.208 0.000 1.154 193 D CA 1.723 55.774 54.000 0.085 0.000 0.874 193 D CB -0.125 40.693 40.800 0.029 0.000 1.198 193 D HN 0.264 nan 8.370 nan 0.000 0.455 194 G N 1.435 110.328 108.800 0.155 0.000 2.525 194 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.685 194 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.685 194 G C 0.209 175.132 174.900 0.038 0.000 1.290 194 G CA -0.352 44.840 45.100 0.153 0.000 0.915 194 G HN 0.406 nan 8.290 nan 0.000 0.548 195 D N 0.300 120.730 120.400 0.050 0.000 2.269 195 D HA 0.003 4.643 4.640 -0.000 0.000 0.208 195 D C 1.557 177.831 176.300 -0.044 0.000 0.963 195 D CA 1.147 55.148 54.000 0.002 0.000 0.864 195 D CB -0.310 40.531 40.800 0.069 0.000 0.936 195 D HN 0.653 nan 8.370 nan 0.000 0.505 196 H N 0.480 119.555 119.070 0.009 0.000 2.998 196 H HA 0.072 4.628 4.556 -0.000 0.000 0.353 196 H C 0.137 175.490 175.328 0.042 0.000 1.099 196 H CA 0.125 56.183 56.048 0.017 0.000 1.393 196 H CB 0.269 29.930 29.762 -0.169 0.000 1.343 196 H HN 0.033 nan 8.280 nan 0.000 0.609 197 D N 1.438 121.902 120.400 0.107 0.000 2.529 197 D HA 0.065 4.705 4.640 -0.000 0.000 0.273 197 D C 1.435 177.765 176.300 0.050 0.000 1.197 197 D CA -0.819 53.221 54.000 0.066 0.000 1.070 197 D CB 0.730 41.634 40.800 0.173 0.000 1.134 197 D HN 0.439 nan 8.370 nan 0.000 0.590 198 L N -0.562 120.613 121.223 -0.080 0.000 2.083 198 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 198 L C 1.958 178.866 176.870 0.064 0.000 1.083 198 L CA 1.821 56.572 54.840 -0.149 0.000 0.752 198 L CB -0.730 41.040 42.059 -0.481 0.000 0.899 198 L HN 0.647 nan 8.230 nan 0.000 0.433 199 E N -1.652 118.631 120.200 0.138 0.000 2.152 199 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 199 E C 2.004 178.748 176.600 0.240 0.000 0.983 199 E CA 0.730 57.232 56.400 0.169 0.000 0.818 199 E CB -0.115 29.674 29.700 0.149 0.000 0.758 199 E HN 0.665 nan 8.360 nan 0.000 0.467 200 H N 0.837 119.985 119.070 0.131 0.000 2.276 200 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 200 H C 2.348 177.774 175.328 0.165 0.000 1.073 200 H CA 1.733 57.858 56.048 0.127 0.000 1.311 200 H CB -0.969 28.863 29.762 0.116 0.000 1.379 200 H HN 0.280 nan 8.280 nan 0.000 0.494 201 C N 1.117 120.585 119.300 0.280 0.000 2.403 201 C HA -0.157 4.303 4.460 -0.000 0.000 0.277 201 C C 2.848 177.936 174.990 0.164 0.000 1.248 201 C CA 1.948 61.063 59.018 0.161 0.000 1.762 201 C CB -1.210 26.651 27.740 0.202 0.000 2.014 201 C HN 0.760 nan 8.230 nan 0.000 0.486 202 Q N -1.697 118.210 119.800 0.179 0.000 2.167 202 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 202 Q C 2.040 178.140 176.000 0.167 0.000 0.970 202 Q CA 1.949 57.842 55.803 0.150 0.000 0.855 202 Q CB -0.498 28.323 28.738 0.138 0.000 0.911 202 Q HN 0.899 nan 8.270 nan 0.000 0.438 203 Y N -0.237 120.130 120.300 0.111 0.000 2.220 203 Y HA -0.165 4.385 4.550 -0.000 0.000 0.291 203 Y C 1.913 177.867 175.900 0.090 0.000 1.129 203 Y CA 1.426 59.585 58.100 0.099 0.000 1.161 203 Y CB 0.008 38.532 38.460 0.108 0.000 0.997 203 Y HN -0.052 nan 8.280 nan 0.000 0.522 204 V N -0.347 119.781 119.914 0.356 0.000 2.379 204 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 204 V C 2.195 178.336 176.094 0.079 0.000 1.044 204 V CA 2.363 64.790 62.300 0.212 0.000 1.036 204 V CB -0.836 31.087 31.823 0.167 0.000 0.664 204 V HN 0.489 nan 8.190 nan 0.000 0.453 205 T N -0.008 114.590 114.554 0.074 0.000 2.821 205 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 205 T C 1.712 176.427 174.700 0.025 0.000 1.046 205 T CA 1.629 63.758 62.100 0.049 0.000 1.139 205 T CB -0.223 68.683 68.868 0.064 0.000 0.871 205 T HN 0.645 nan 8.240 nan 0.000 0.454 206 E N 1.081 121.280 120.200 -0.002 0.000 2.150 206 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 206 E C 2.190 178.754 176.600 -0.060 0.000 0.985 206 E CA 0.789 57.168 56.400 -0.036 0.000 0.814 206 E CB -0.087 29.573 29.700 -0.067 0.000 0.752 206 E HN 0.453 nan 8.360 nan 0.000 0.466 207 K N 1.376 121.716 120.400 -0.100 0.000 1.985 207 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 207 K C 2.159 178.751 176.600 -0.013 0.000 1.047 207 K CA 1.353 57.594 56.287 -0.077 0.000 0.932 207 K CB -0.127 32.324 32.500 -0.081 0.000 0.716 207 K HN -0.053 nan 8.250 nan 0.000 0.439 208 V N 2.048 121.966 119.914 0.008 0.000 2.278 208 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 208 V C 2.342 178.454 176.094 0.030 0.000 1.062 208 V CA 1.942 64.252 62.300 0.018 0.000 1.038 208 V CB -0.472 31.363 31.823 0.021 0.000 0.646 208 V HN 0.351 nan 8.190 nan 0.000 0.447 209 L N -0.154 121.100 121.223 0.051 0.000 2.291 209 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 209 L C 2.534 179.504 176.870 0.167 0.000 1.120 209 L CA 1.127 56.043 54.840 0.126 0.000 0.799 209 L CB -0.662 41.484 42.059 0.145 0.000 0.925 209 L HN 0.347 nan 8.230 nan 0.000 0.446 210 A N -0.091 122.773 122.820 0.073 0.000 2.016 210 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 210 A C 2.508 180.136 177.584 0.072 0.000 1.162 210 A CA 1.159 53.241 52.037 0.076 0.000 0.662 210 A CB -0.319 18.692 19.000 0.018 0.000 0.812 210 A HN 0.335 nan 8.150 nan 0.000 0.450 211 A N -0.368 122.475 122.820 0.037 0.000 1.872 211 A HA 0.059 4.379 4.320 -0.000 0.000 0.214 211 A C 2.152 179.726 177.584 -0.016 0.000 1.187 211 A CA 1.513 53.557 52.037 0.011 0.000 0.614 211 A CB -0.941 18.059 19.000 0.001 0.000 0.826 211 A HN 0.313 nan 8.150 nan 0.000 0.442 212 V N -1.215 118.677 119.914 -0.037 0.000 2.278 212 V HA -0.335 3.785 4.120 -0.000 0.000 0.251 212 V C 2.388 178.335 176.094 -0.244 0.000 1.062 212 V CA 2.301 64.500 62.300 -0.169 0.000 1.038 212 V CB -1.018 30.660 31.823 -0.240 0.000 0.646 212 V HN 0.687 nan 8.190 nan 0.000 0.447 213 Y N -0.105 120.172 120.300 -0.039 0.000 2.439 213 Y HA -0.129 4.421 4.550 -0.000 0.000 0.292 213 Y C 2.373 178.254 175.900 -0.031 0.000 1.130 213 Y CA 1.606 59.684 58.100 -0.036 0.000 1.254 213 Y CB -0.190 38.255 38.460 -0.025 0.000 1.000 213 Y HN 0.173 nan 8.280 nan 0.000 0.554 214 K N 0.743 121.184 120.400 0.068 0.000 2.116 214 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 214 K C 2.076 178.681 176.600 0.008 0.000 1.052 214 K CA 1.275 57.586 56.287 0.040 0.000 0.952 214 K CB -0.507 32.012 32.500 0.033 0.000 0.729 214 K HN 0.124 nan 8.250 nan 0.000 0.446 215 A N 0.546 123.349 122.820 -0.028 0.000 1.898 215 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 215 A C 1.782 179.323 177.584 -0.072 0.000 1.181 215 A CA 1.312 53.322 52.037 -0.046 0.000 0.620 215 A CB -0.567 18.357 19.000 -0.127 0.000 0.819 215 A HN 0.263 nan 8.150 nan 0.000 0.442 216 L N 0.255 121.399 121.223 -0.132 0.000 2.265 216 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 216 L C 1.973 178.828 176.870 -0.026 0.000 1.117 216 L CA 1.869 56.643 54.840 -0.110 0.000 0.782 216 L CB -1.843 40.117 42.059 -0.164 0.000 0.914 216 L HN 0.640 nan 8.230 nan 0.000 0.441 217 N N -0.742 117.952 118.700 -0.010 0.000 2.250 217 N HA -0.149 4.591 4.740 -0.000 0.000 0.181 217 N C 1.428 176.867 175.510 -0.118 0.000 1.017 217 N CA 0.672 53.708 53.050 -0.023 0.000 0.866 217 N CB 0.241 38.734 38.487 0.010 0.000 0.985 217 N HN 0.171 nan 8.380 nan 0.000 0.429 218 D N -0.157 120.206 120.400 -0.062 0.000 2.123 218 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 218 D C 0.642 176.739 176.300 -0.340 0.000 0.992 218 D CA 1.155 55.072 54.000 -0.138 0.000 0.833 218 D CB -0.381 40.440 40.800 0.034 0.000 0.954 218 D HN 0.479 nan 8.370 nan 0.000 0.455 219 H N -0.088 118.815 119.070 -0.277 0.000 2.708 219 H HA 0.043 4.599 4.556 -0.000 0.000 0.309 219 H C -0.163 175.106 175.328 -0.097 0.000 1.084 219 H CA -0.068 55.878 56.048 -0.170 0.000 1.165 219 H CB -0.529 29.177 29.762 -0.092 0.000 1.388 219 H HN 0.364 nan 8.280 nan 0.000 0.553 220 H N -1.461 117.655 119.070 0.076 0.000 2.529 220 H HA -0.157 4.399 4.556 -0.000 0.000 0.319 220 H C 0.107 175.479 175.328 0.073 0.000 1.072 220 H CA 0.053 56.136 56.048 0.060 0.000 1.126 220 H CB -1.724 28.058 29.762 0.033 0.000 1.474 220 H HN 0.109 nan 8.280 nan 0.000 0.406 221 V N 0.627 120.606 119.914 0.109 0.000 2.686 221 V HA -0.024 4.096 4.120 -0.000 0.000 0.295 221 V C 0.447 176.634 176.094 0.154 0.000 1.055 221 V CA -0.247 62.108 62.300 0.092 0.000 1.050 221 V CB 0.485 32.311 31.823 0.005 0.000 0.984 221 V HN 0.368 nan 8.190 nan 0.000 0.482 222 Y N 4.942 125.253 120.300 0.017 0.000 2.477 222 Y HA 0.361 4.911 4.550 -0.000 0.000 0.349 222 Y C 0.736 176.652 175.900 0.027 0.000 0.977 222 Y CA -0.617 57.498 58.100 0.025 0.000 1.214 222 Y CB 0.551 39.020 38.460 0.016 0.000 1.124 222 Y HN 0.596 nan 8.280 nan 0.000 0.521 223 L N 3.273 124.392 121.223 -0.172 0.000 2.046 223 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 223 L C 1.794 178.475 176.870 -0.316 0.000 1.077 223 L CA 1.348 56.099 54.840 -0.147 0.000 0.747 223 L CB -0.302 41.748 42.059 -0.015 0.000 0.896 223 L HN 0.505 nan 8.230 nan 0.000 0.432 224 E N 0.514 120.334 120.200 -0.633 0.000 2.233 224 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 224 E C 1.367 177.718 176.600 -0.415 0.000 1.004 224 E CA 1.228 57.286 56.400 -0.571 0.000 0.819 224 E CB -0.438 28.812 29.700 -0.749 0.000 0.738 224 E HN 0.430 nan 8.360 nan 0.000 0.478 225 G N -0.085 108.505 108.800 -0.350 0.000 4.477 225 G HA2 0.398 4.358 3.960 -0.000 0.000 0.319 225 G HA3 0.398 4.358 3.960 -0.000 0.000 0.319 225 G C -0.518 174.393 174.900 0.019 0.000 1.391 225 G CA -0.296 44.830 45.100 0.044 0.000 1.261 225 G HN -0.026 nan 8.290 nan 0.000 0.556 226 T N 0.150 114.681 114.554 -0.038 0.000 2.816 226 T HA 0.687 5.037 4.350 -0.000 0.000 0.299 226 T C -0.886 173.788 174.700 -0.043 0.000 1.230 226 T CA -0.396 61.684 62.100 -0.032 0.000 1.007 226 T CB 1.868 70.720 68.868 -0.027 0.000 1.289 226 T HN 0.154 nan 8.240 nan 0.000 0.508 227 L N 1.166 122.361 121.223 -0.046 0.000 2.403 227 L HA 0.782 5.122 4.340 -0.000 0.000 0.253 227 L C -1.716 175.116 176.870 -0.064 0.000 1.045 227 L CA -1.171 53.621 54.840 -0.079 0.000 0.845 227 L CB 2.243 44.218 42.059 -0.142 0.000 1.447 227 L HN 0.446 nan 8.230 nan 0.000 0.411 228 L N 1.684 122.842 121.223 -0.109 0.000 2.408 228 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 228 L C -0.978 175.778 176.870 -0.190 0.000 0.986 228 L CA -0.154 54.622 54.840 -0.106 0.000 0.820 228 L CB 1.768 43.776 42.059 -0.085 0.000 1.303 228 L HN 0.569 nan 8.230 nan 0.000 0.411 229 K N 6.488 126.808 120.400 -0.133 0.000 2.687 229 K HA 0.541 4.861 4.320 -0.000 0.000 0.197 229 K C -2.933 173.603 176.600 -0.107 0.000 1.049 229 K CA -1.389 54.812 56.287 -0.143 0.000 1.030 229 K CB 1.368 33.834 32.500 -0.057 0.000 1.261 229 K HN 0.430 nan 8.250 nan 0.000 0.565 230 P HA 0.247 nan 4.420 nan 0.000 0.288 230 P C -1.262 176.054 177.300 0.026 0.000 1.297 230 P CA -0.743 62.312 63.100 -0.075 0.000 0.864 230 P CB 0.934 32.558 31.700 -0.127 0.000 1.237 231 N N -0.472 118.278 118.700 0.083 0.000 2.467 231 N HA 0.297 5.037 4.740 -0.000 0.000 0.262 231 N C 0.265 175.936 175.510 0.268 0.000 1.234 231 N CA -0.507 52.637 53.050 0.156 0.000 0.952 231 N CB 0.046 38.594 38.487 0.102 0.000 1.158 231 N HN 0.302 nan 8.380 nan 0.000 0.463 232 M N 0.459 120.245 119.600 0.311 0.000 2.247 232 M HA 0.172 4.652 4.480 -0.000 0.000 0.326 232 M C -0.502 175.876 176.300 0.130 0.000 1.134 232 M CA -0.917 54.536 55.300 0.255 0.000 1.136 232 M CB 1.102 33.725 32.600 0.038 0.000 1.454 232 M HN 0.310 nan 8.290 nan 0.000 0.467 233 V N 1.887 121.856 119.914 0.091 0.000 2.415 233 V HA 0.251 4.371 4.120 -0.000 0.000 0.267 233 V C 0.370 176.462 176.094 -0.004 0.000 1.042 233 V CA -0.037 62.297 62.300 0.058 0.000 1.000 233 V CB -0.108 31.753 31.823 0.062 0.000 1.015 233 V HN 0.956 nan 8.190 nan 0.000 0.478 234 T N 2.782 117.325 114.554 -0.017 0.000 2.883 234 T HA 0.806 5.155 4.350 -0.000 0.000 0.301 234 T C -0.160 174.455 174.700 -0.141 0.000 1.158 234 T CA -0.160 61.876 62.100 -0.107 0.000 1.007 234 T CB 1.918 70.746 68.868 -0.067 0.000 1.186 234 T HN 0.915 nan 8.240 nan 0.000 0.499 235 A N 1.217 123.849 122.820 -0.314 0.000 2.429 235 A HA 0.668 4.988 4.320 -0.000 0.000 0.242 235 A C 1.120 178.523 177.584 -0.301 0.000 1.088 235 A CA 0.018 51.864 52.037 -0.319 0.000 0.784 235 A CB -0.786 18.024 19.000 -0.316 0.000 1.038 235 A HN 1.485 nan 8.150 nan 0.000 0.501 236 G N -1.687 106.713 108.800 -0.667 0.000 2.636 236 G HA2 0.280 4.240 3.960 -0.000 0.000 0.246 236 G HA3 0.280 4.240 3.960 -0.000 0.000 0.246 236 G C 0.593 175.402 174.900 -0.152 0.000 1.216 236 G CA 0.227 44.938 45.100 -0.648 0.000 0.854 236 G HN 0.904 nan 8.290 nan 0.000 0.572 237 H N 0.682 119.676 119.070 -0.127 0.000 2.422 237 H HA -0.026 4.530 4.556 -0.000 0.000 0.298 237 H C 2.490 177.784 175.328 -0.057 0.000 1.098 237 H CA 1.964 57.973 56.048 -0.066 0.000 1.315 237 H CB 0.202 29.947 29.762 -0.029 0.000 1.382 237 H HN 0.444 nan 8.280 nan 0.000 0.523 238 A N -1.035 121.800 122.820 0.024 0.000 2.423 238 A HA 0.173 4.493 4.320 -0.000 0.000 0.246 238 A C 0.618 178.178 177.584 -0.041 0.000 1.278 238 A CA -0.118 51.912 52.037 -0.011 0.000 0.903 238 A CB -0.711 18.308 19.000 0.031 0.000 0.997 238 A HN 0.418 nan 8.150 nan 0.000 0.510 239 C N 1.267 120.522 119.300 -0.075 0.000 2.637 239 C HA 0.366 4.826 4.460 -0.000 0.000 0.418 239 C C 2.195 177.173 174.990 -0.020 0.000 1.319 239 C CA 0.856 59.846 59.018 -0.047 0.000 1.949 239 C CB 0.030 27.734 27.740 -0.059 0.000 2.639 239 C HN 0.667 nan 8.230 nan 0.000 0.594 240 T N 1.863 116.419 114.554 0.003 0.000 3.040 240 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 240 T C 0.597 175.301 174.700 0.006 0.000 1.064 240 T CA 0.195 62.292 62.100 -0.005 0.000 1.110 240 T CB -0.106 68.756 68.868 -0.009 0.000 0.921 240 T HN 0.757 nan 8.240 nan 0.000 0.480 241 K N 2.048 122.468 120.400 0.033 0.000 2.485 241 K HA 0.174 4.494 4.320 -0.000 0.000 0.277 241 K C -0.010 176.588 176.600 -0.005 0.000 0.990 241 K CA 0.093 56.364 56.287 -0.026 0.000 0.994 241 K CB 0.393 32.871 32.500 -0.036 0.000 0.906 241 K HN 0.090 nan 8.250 nan 0.000 0.488 242 K N 2.552 122.863 120.400 -0.149 0.000 2.130 242 K HA 0.333 4.653 4.320 -0.000 0.000 0.268 242 K C -0.664 175.843 176.600 -0.155 0.000 0.983 242 K CA -0.405 55.849 56.287 -0.054 0.000 0.893 242 K CB 0.943 33.412 32.500 -0.052 0.000 1.066 242 K HN 0.384 nan 8.250 nan 0.000 0.450 243 Y N -0.990 119.302 120.300 -0.013 0.000 2.665 243 Y HA 0.349 4.899 4.550 -0.000 0.000 0.336 243 Y C 0.606 176.507 175.900 0.000 0.000 1.085 243 Y CA -0.787 57.311 58.100 -0.003 0.000 1.096 243 Y CB 2.011 40.471 38.460 0.001 0.000 1.301 243 Y HN 0.412 nan 8.280 nan 0.000 0.493 244 T N 1.374 116.030 114.554 0.170 0.000 2.918 244 T HA 0.316 4.666 4.350 -0.000 0.000 0.286 244 T C -2.129 172.623 174.700 0.087 0.000 1.026 244 T CA -2.369 59.787 62.100 0.094 0.000 1.031 244 T CB 1.266 70.175 68.868 0.067 0.000 1.046 244 T HN 0.291 nan 8.240 nan 0.000 0.479 245 P HA -0.049 nan 4.420 nan 0.000 0.218 245 P C 0.782 178.103 177.300 0.035 0.000 1.146 245 P CA 0.980 64.105 63.100 0.042 0.000 0.813 245 P CB 0.275 32.002 31.700 0.045 0.000 0.778 246 E N -1.065 119.163 120.200 0.047 0.000 2.216 246 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 246 E C 2.052 178.681 176.600 0.049 0.000 0.988 246 E CA 0.910 57.334 56.400 0.040 0.000 0.834 246 E CB -0.486 29.236 29.700 0.037 0.000 0.772 246 E HN 0.386 nan 8.360 nan 0.000 0.479 247 Q N -0.262 119.584 119.800 0.077 0.000 2.049 247 Q HA -0.060 4.280 4.340 -0.000 0.000 0.198 247 Q C 2.204 178.248 176.000 0.073 0.000 0.971 247 Q CA 1.118 56.987 55.803 0.110 0.000 0.833 247 Q CB -0.025 28.843 28.738 0.216 0.000 0.896 247 Q HN 0.130 nan 8.270 nan 0.000 0.434 248 V N 1.168 121.109 119.914 0.044 0.000 2.287 248 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 248 V C 2.226 178.311 176.094 -0.015 0.000 1.053 248 V CA 2.034 64.327 62.300 -0.011 0.000 1.027 248 V CB -0.851 30.958 31.823 -0.023 0.000 0.646 248 V HN 0.436 nan 8.190 nan 0.000 0.447 249 A N -1.057 121.756 122.820 -0.011 0.000 2.015 249 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 249 A C 2.095 179.685 177.584 0.009 0.000 1.163 249 A CA 2.113 54.135 52.037 -0.024 0.000 0.646 249 A CB -0.463 18.520 19.000 -0.028 0.000 0.806 249 A HN 0.519 nan 8.150 nan 0.000 0.448 250 M N 0.047 119.662 119.600 0.025 0.000 2.156 250 M HA 0.089 4.569 4.480 -0.000 0.000 0.264 250 M C 2.116 178.445 176.300 0.047 0.000 1.067 250 M CA 1.694 57.013 55.300 0.031 0.000 1.131 250 M CB -0.448 32.175 32.600 0.038 0.000 1.368 250 M HN 0.323 nan 8.290 nan 0.000 0.416 251 A N -0.894 121.957 122.820 0.053 0.000 1.908 251 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 251 A C 2.182 179.814 177.584 0.080 0.000 1.181 251 A CA 2.322 54.400 52.037 0.067 0.000 0.627 251 A CB -1.403 17.627 19.000 0.050 0.000 0.818 251 A HN 0.571 nan 8.150 nan 0.000 0.445 252 T N -0.273 114.319 114.554 0.063 0.000 2.639 252 T HA -0.107 4.243 4.350 -0.000 0.000 0.261 252 T C 1.850 176.629 174.700 0.132 0.000 1.053 252 T CA 1.790 63.947 62.100 0.094 0.000 1.158 252 T CB -0.504 68.384 68.868 0.032 0.000 0.863 252 T HN 0.163 nan 8.240 nan 0.000 0.413 253 V N 1.862 121.845 119.914 0.116 0.000 2.913 253 V HA -0.138 3.982 4.120 -0.000 0.000 0.260 253 V C 2.608 178.830 176.094 0.212 0.000 1.098 253 V CA 1.605 64.010 62.300 0.176 0.000 1.121 253 V CB -1.358 30.552 31.823 0.145 0.000 0.714 253 V HN 0.555 nan 8.190 nan 0.000 0.487 254 T N 0.772 115.423 114.554 0.161 0.000 2.737 254 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 254 T C 2.166 177.102 174.700 0.394 0.000 1.038 254 T CA 1.687 63.956 62.100 0.280 0.000 1.144 254 T CB -0.362 68.608 68.868 0.170 0.000 0.866 254 T HN 0.586 nan 8.240 nan 0.000 0.434 255 A N 1.627 124.574 122.820 0.212 0.000 1.845 255 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 255 A C 2.332 179.997 177.584 0.135 0.000 1.195 255 A CA 1.365 53.486 52.037 0.140 0.000 0.616 255 A CB -1.051 18.010 19.000 0.101 0.000 0.832 255 A HN 0.463 nan 8.150 nan 0.000 0.443 256 L N -0.125 121.177 121.223 0.131 0.000 1.990 256 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 256 L C 2.762 179.790 176.870 0.263 0.000 1.072 256 L CA 1.884 56.757 54.840 0.054 0.000 0.755 256 L CB -1.211 40.738 42.059 -0.184 0.000 0.889 256 L HN 0.776 nan 8.230 nan 0.000 0.432 257 H N 1.323 120.581 119.070 0.313 0.000 2.518 257 H HA -0.078 4.478 4.556 -0.000 0.000 0.289 257 H C 1.832 177.258 175.328 0.164 0.000 1.051 257 H CA 1.060 57.323 56.048 0.358 0.000 1.280 257 H CB -0.085 29.847 29.762 0.283 0.000 1.380 257 H HN 0.412 nan 8.280 nan 0.000 0.566 258 R N 0.626 121.035 120.500 -0.152 0.000 2.210 258 R HA 0.040 4.380 4.340 -0.000 0.000 0.203 258 R C 1.681 177.923 176.300 -0.095 0.000 1.010 258 R CA 1.255 57.228 56.100 -0.211 0.000 1.008 258 R CB -0.267 29.940 30.300 -0.155 0.000 0.923 258 R HN 0.541 nan 8.270 nan 0.000 0.469 259 T N -2.596 111.927 114.554 -0.052 0.000 2.989 259 T HA 0.191 4.541 4.350 -0.000 0.000 0.250 259 T C 0.706 175.276 174.700 -0.217 0.000 0.981 259 T CA -0.245 61.808 62.100 -0.078 0.000 0.980 259 T CB 0.117 68.969 68.868 -0.026 0.000 1.133 259 T HN -0.108 nan 8.240 nan 0.000 0.489 260 V N 4.429 124.207 119.914 -0.226 0.000 2.368 260 V HA 0.382 4.502 4.120 -0.000 0.000 0.266 260 V C -2.419 173.585 176.094 -0.150 0.000 1.045 260 V CA -2.087 59.893 62.300 -0.535 0.000 0.899 260 V CB 0.464 32.026 31.823 -0.434 0.000 1.006 260 V HN 0.248 nan 8.190 nan 0.000 0.470 261 P HA -0.001 nan 4.420 nan 0.000 0.267 261 P C 0.784 178.149 177.300 0.109 0.000 1.195 261 P CA 0.319 63.379 63.100 -0.066 0.000 0.773 261 P CB 0.705 32.343 31.700 -0.102 0.000 0.837 262 A N 3.085 125.888 122.820 -0.028 0.000 2.015 262 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 262 A C 2.085 179.633 177.584 -0.060 0.000 1.163 262 A CA 1.825 53.767 52.037 -0.158 0.000 0.646 262 A CB -1.433 17.454 19.000 -0.189 0.000 0.806 262 A HN 0.561 nan 8.150 nan 0.000 0.448 263 A N -0.314 122.488 122.820 -0.030 0.000 1.972 263 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 263 A C 1.142 178.725 177.584 -0.001 0.000 1.169 263 A CA 0.878 52.891 52.037 -0.041 0.000 0.635 263 A CB -0.877 18.082 19.000 -0.069 0.000 0.810 263 A HN 0.349 nan 8.150 nan 0.000 0.446 264 V N 2.405 122.367 119.914 0.081 0.000 2.475 264 V HA -0.014 4.106 4.120 -0.000 0.000 0.292 264 V C -0.939 175.240 176.094 0.141 0.000 1.003 264 V CA -0.005 62.355 62.300 0.099 0.000 1.120 264 V CB 0.609 32.502 31.823 0.117 0.000 0.937 264 V HN 0.428 nan 8.190 nan 0.000 0.476 265 P HA 0.080 nan 4.420 nan 0.000 0.225 265 P C 0.599 177.947 177.300 0.080 0.000 1.156 265 P CA 1.018 64.150 63.100 0.054 0.000 0.787 265 P CB 0.494 32.190 31.700 -0.007 0.000 0.802 266 G N 0.006 108.822 108.800 0.027 0.000 2.718 266 G HA2 0.572 4.532 3.960 -0.000 0.000 0.295 266 G HA3 0.572 4.532 3.960 -0.000 0.000 0.295 266 G C -1.861 172.960 174.900 -0.131 0.000 1.421 266 G CA -0.562 44.529 45.100 -0.015 0.000 0.902 266 G HN 0.156 nan 8.290 nan 0.000 0.501 267 I N -0.225 120.227 120.570 -0.198 0.000 2.439 267 I HA 0.616 4.786 4.170 -0.000 0.000 0.285 267 I C -1.152 174.734 176.117 -0.386 0.000 1.021 267 I CA -0.792 60.273 61.300 -0.393 0.000 1.091 267 I CB 1.411 39.034 38.000 -0.628 0.000 1.242 267 I HN 0.391 nan 8.210 nan 0.000 0.439 268 C N 7.399 126.485 119.300 -0.357 0.000 2.264 268 C HA 0.487 4.947 4.460 -0.000 0.000 0.322 268 C C 0.060 174.920 174.990 -0.218 0.000 1.210 268 C CA -0.527 58.340 59.018 -0.251 0.000 1.539 268 C CB -0.624 26.969 27.740 -0.245 0.000 2.167 268 C HN 0.644 nan 8.230 nan 0.000 0.463 269 F N 3.619 123.567 119.950 -0.004 0.000 2.518 269 F HA 0.354 4.880 4.527 -0.000 0.000 0.359 269 F C 0.787 176.727 175.800 0.232 0.000 1.118 269 F CA -0.398 57.663 58.000 0.103 0.000 1.287 269 F CB 0.488 39.587 39.000 0.165 0.000 1.132 269 F HN 0.470 nan 8.300 nan 0.000 0.587 270 L N 0.369 121.804 121.223 0.353 0.000 2.439 270 L HA 0.574 4.914 4.340 -0.000 0.000 0.259 270 L C 0.616 177.676 176.870 0.316 0.000 1.129 270 L CA -0.160 54.866 54.840 0.310 0.000 0.803 270 L CB 1.026 43.182 42.059 0.162 0.000 1.161 270 L HN 0.588 nan 8.230 nan 0.000 0.462 271 S N -1.639 114.137 115.700 0.127 0.000 2.559 271 S HA 0.305 4.775 4.470 -0.000 0.000 0.226 271 S C 1.109 175.673 174.600 -0.059 0.000 1.030 271 S CA 0.069 58.215 58.200 -0.090 0.000 0.956 271 S CB -0.496 62.346 63.200 -0.598 0.000 0.900 271 S HN 1.232 nan 8.310 nan 0.000 0.510 272 G N 1.441 110.231 108.800 -0.017 0.000 2.866 272 G HA2 0.232 4.192 3.960 -0.000 0.000 0.339 272 G HA3 0.232 4.192 3.960 -0.000 0.000 0.339 272 G C 1.178 176.053 174.900 -0.042 0.000 0.181 272 G CA 0.246 45.330 45.100 -0.026 0.000 1.226 272 G HN 1.596 nan 8.290 nan 0.000 0.395 273 G N 2.393 111.160 108.800 -0.055 0.000 2.358 273 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.224 273 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.224 273 G C 0.789 175.691 174.900 0.003 0.000 1.073 273 G CA 0.468 45.547 45.100 -0.035 0.000 0.635 273 G HN 0.918 nan 8.290 nan 0.000 0.509 274 M N 2.500 122.081 119.600 -0.031 0.000 2.252 274 M HA 0.392 4.872 4.480 -0.000 0.000 0.333 274 M C 1.545 177.805 176.300 -0.067 0.000 1.111 274 M CA 0.622 55.895 55.300 -0.045 0.000 1.140 274 M CB 0.770 33.308 32.600 -0.105 0.000 1.538 274 M HN 0.686 nan 8.290 nan 0.000 0.448 275 S N 1.584 117.259 115.700 -0.041 0.000 2.589 275 S HA 0.057 4.527 4.470 -0.000 0.000 0.265 275 S C 0.707 175.262 174.600 -0.074 0.000 1.342 275 S CA -0.454 57.723 58.200 -0.038 0.000 1.005 275 S CB 0.686 63.879 63.200 -0.012 0.000 0.909 275 S HN 0.773 nan 8.310 nan 0.000 0.555 276 E N 0.387 120.553 120.200 -0.057 0.000 2.110 276 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 276 E C 1.871 178.423 176.600 -0.080 0.000 0.988 276 E CA 1.461 57.816 56.400 -0.076 0.000 0.804 276 E CB -0.130 29.551 29.700 -0.031 0.000 0.745 276 E HN 0.828 nan 8.360 nan 0.000 0.458 277 E N 1.082 121.261 120.200 -0.036 0.000 2.072 277 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 277 E C 1.496 178.086 176.600 -0.017 0.000 0.982 277 E CA 1.261 57.653 56.400 -0.014 0.000 0.803 277 E CB -0.009 29.726 29.700 0.057 0.000 0.755 277 E HN 0.122 nan 8.360 nan 0.000 0.453 278 D N 0.072 120.464 120.400 -0.014 0.000 2.123 278 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 278 D C 1.763 178.035 176.300 -0.047 0.000 0.992 278 D CA 1.511 55.503 54.000 -0.013 0.000 0.833 278 D CB -0.427 40.364 40.800 -0.014 0.000 0.954 278 D HN 0.314 nan 8.370 nan 0.000 0.455 279 A N 0.418 123.176 122.820 -0.103 0.000 1.940 279 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 279 A C 2.362 179.942 177.584 -0.006 0.000 1.176 279 A CA 2.191 54.150 52.037 -0.131 0.000 0.631 279 A CB -0.791 17.933 19.000 -0.459 0.000 0.814 279 A HN 0.249 nan 8.150 nan 0.000 0.446 280 T N 0.440 114.943 114.554 -0.086 0.000 2.732 280 T HA -0.017 4.333 4.350 -0.000 0.000 0.261 280 T C 1.861 176.479 174.700 -0.135 0.000 1.040 280 T CA 1.234 63.205 62.100 -0.214 0.000 1.145 280 T CB -0.445 68.103 68.868 -0.533 0.000 0.866 280 T HN 0.345 nan 8.240 nan 0.000 0.427 281 L N 1.504 122.705 121.223 -0.037 0.000 2.021 281 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 281 L C 2.531 179.413 176.870 0.020 0.000 1.074 281 L CA 1.350 56.222 54.840 0.053 0.000 0.760 281 L CB -0.819 41.288 42.059 0.081 0.000 0.889 281 L HN 0.277 nan 8.230 nan 0.000 0.433 282 N N 0.059 118.753 118.700 -0.011 0.000 2.188 282 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 282 N C 1.773 177.229 175.510 -0.090 0.000 1.018 282 N CA 0.997 54.018 53.050 -0.047 0.000 0.858 282 N CB -0.393 38.051 38.487 -0.071 0.000 0.989 282 N HN 0.226 nan 8.380 nan 0.000 0.426 283 L N 1.371 122.559 121.223 -0.058 0.000 2.141 283 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 283 L C 1.713 178.560 176.870 -0.039 0.000 1.094 283 L CA 1.494 56.287 54.840 -0.079 0.000 0.763 283 L CB -0.708 41.355 42.059 0.007 0.000 0.908 283 L HN 0.190 nan 8.230 nan 0.000 0.437 284 N N -0.453 118.240 118.700 -0.011 0.000 2.106 284 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 284 N C 1.874 177.399 175.510 0.025 0.000 1.029 284 N CA 1.192 54.261 53.050 0.030 0.000 0.848 284 N CB -0.032 38.511 38.487 0.093 0.000 1.007 284 N HN 0.498 nan 8.380 nan 0.000 0.423 285 A N 1.539 124.367 122.820 0.014 0.000 1.883 285 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 285 A C 2.199 179.781 177.584 -0.003 0.000 1.186 285 A CA 1.081 53.124 52.037 0.011 0.000 0.624 285 A CB -0.805 18.198 19.000 0.005 0.000 0.822 285 A HN 0.374 nan 8.150 nan 0.000 0.444 286 I N -0.074 120.469 120.570 -0.046 0.000 2.185 286 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 286 I C 2.129 178.261 176.117 0.026 0.000 1.088 286 I CA 1.886 63.157 61.300 -0.048 0.000 1.347 286 I CB -0.418 37.471 38.000 -0.185 0.000 1.041 286 I HN 0.414 nan 8.210 nan 0.000 0.415 287 N N 0.006 118.727 118.700 0.035 0.000 2.396 287 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 287 N C 1.520 177.062 175.510 0.053 0.000 1.028 287 N CA 0.665 53.754 53.050 0.066 0.000 0.893 287 N CB 0.028 38.556 38.487 0.068 0.000 0.967 287 N HN 0.291 nan 8.380 nan 0.000 0.440 288 L N -0.249 120.996 121.223 0.037 0.000 2.554 288 L HA 0.133 4.473 4.340 -0.000 0.000 0.226 288 L C 0.532 177.417 176.870 0.025 0.000 1.137 288 L CA -0.426 54.432 54.840 0.030 0.000 0.863 288 L CB -0.102 41.972 42.059 0.026 0.000 0.985 288 L HN 0.254 nan 8.230 nan 0.000 0.451 289 C N 3.139 122.455 119.300 0.027 0.000 2.648 289 C HA 0.134 4.594 4.460 -0.000 0.000 0.419 289 C C -1.133 173.861 174.990 0.008 0.000 1.352 289 C CA -1.289 57.739 59.018 0.017 0.000 1.816 289 C CB 0.080 27.832 27.740 0.020 0.000 2.598 289 C HN 0.143 nan 8.230 nan 0.000 0.598 290 P HA 0.145 nan 4.420 nan 0.000 0.249 290 P C -0.443 176.831 177.300 -0.043 0.000 1.686 290 P CA 0.253 63.344 63.100 -0.015 0.000 0.873 290 P CB -0.316 31.378 31.700 -0.011 0.000 1.828 291 L N 1.628 122.815 121.223 -0.061 0.000 2.283 291 L HA 0.628 4.968 4.340 -0.000 0.000 0.259 291 L C -2.312 174.502 176.870 -0.094 0.000 1.027 291 L CA -2.922 51.833 54.840 -0.142 0.000 0.828 291 L CB 1.506 43.395 42.059 -0.283 0.000 1.380 291 L HN -0.165 nan 8.230 nan 0.000 0.425 292 P HA 0.132 nan 4.420 nan 0.000 0.265 292 P C -1.230 176.001 177.300 -0.115 0.000 1.193 292 P CA 0.103 63.160 63.100 -0.072 0.000 0.765 292 P CB 0.187 31.873 31.700 -0.023 0.000 0.823 293 K N 4.047 124.334 120.400 -0.190 0.000 2.675 293 K HA 0.228 4.548 4.320 -0.000 0.000 0.224 293 K C -1.827 174.459 176.600 -0.523 0.000 1.003 293 K CA -1.262 54.868 56.287 -0.262 0.000 1.034 293 K CB 1.615 34.171 32.500 0.092 0.000 1.218 293 K HN 0.287 nan 8.250 nan 0.000 0.507 294 P HA -0.064 nan 4.420 nan 0.000 0.237 294 P C -0.701 176.292 177.300 -0.512 0.000 1.178 294 P CA 0.508 63.101 63.100 -0.845 0.000 0.766 294 P CB 0.240 31.390 31.700 -0.916 0.000 0.876 295 W N -0.071 121.223 121.300 -0.010 0.000 2.950 295 W HA 0.398 5.058 4.660 -0.000 0.000 0.340 295 W C -0.074 176.442 176.519 -0.005 0.000 1.139 295 W CA -1.284 56.049 57.345 -0.020 0.000 1.188 295 W CB 0.622 30.062 29.460 -0.034 0.000 1.426 295 W HN -0.422 nan 8.180 nan 0.000 0.531 296 K N 1.809 122.353 120.400 0.239 0.000 2.440 296 K HA 0.270 4.590 4.320 -0.000 0.000 0.270 296 K C -0.533 176.176 176.600 0.182 0.000 0.980 296 K CA -0.309 56.077 56.287 0.164 0.000 0.953 296 K CB 0.353 32.898 32.500 0.074 0.000 0.925 296 K HN 0.390 nan 8.250 nan 0.000 0.497 297 L N 0.989 122.322 121.223 0.184 0.000 2.377 297 L HA 0.305 4.645 4.340 -0.000 0.000 0.270 297 L C 0.228 177.221 176.870 0.205 0.000 0.991 297 L CA -0.135 54.837 54.840 0.220 0.000 0.851 297 L CB 1.757 44.015 42.059 0.331 0.000 1.218 297 L HN 0.649 nan 8.230 nan 0.000 0.420 298 S N 1.894 117.689 115.700 0.158 0.000 2.900 298 S HA 0.794 5.264 4.470 -0.000 0.000 0.320 298 S C -1.065 173.619 174.600 0.141 0.000 1.130 298 S CA -0.514 57.775 58.200 0.149 0.000 0.863 298 S CB 1.019 64.221 63.200 0.003 0.000 1.295 298 S HN 0.277 nan 8.310 nan 0.000 0.596 299 F N 0.699 120.523 119.950 -0.210 0.000 2.483 299 F HA 0.847 5.374 4.527 -0.000 0.000 0.329 299 F C 0.015 175.617 175.800 -0.330 0.000 1.064 299 F CA -1.091 56.612 58.000 -0.495 0.000 0.986 299 F CB 1.421 39.717 39.000 -1.173 0.000 1.218 299 F HN 0.351 nan 8.300 nan 0.000 0.484 300 S N 2.296 117.849 115.700 -0.246 0.000 2.312 300 S HA 0.439 4.909 4.470 -0.000 0.000 0.173 300 S C -1.720 173.022 174.600 0.237 0.000 1.488 300 S CA -0.333 57.813 58.200 -0.090 0.000 1.239 300 S CB -0.661 62.500 63.200 -0.065 0.000 1.215 300 S HN 0.686 nan 8.310 nan 0.000 0.438 301 Y N 1.334 121.761 120.300 0.211 0.000 2.420 301 Y HA 0.572 5.122 4.550 -0.000 0.000 0.334 301 Y C 1.395 177.397 175.900 0.170 0.000 1.094 301 Y CA -1.044 57.184 58.100 0.214 0.000 1.126 301 Y CB 2.150 40.772 38.460 0.269 0.000 1.217 301 Y HN 0.607 nan 8.280 nan 0.000 0.462 302 G N 1.628 110.598 108.800 0.283 0.000 2.598 302 G HA2 0.020 3.980 3.960 -0.000 0.000 0.225 302 G HA3 0.020 3.980 3.960 -0.000 0.000 0.225 302 G C 1.141 176.110 174.900 0.114 0.000 1.631 302 G CA -0.242 44.957 45.100 0.164 0.000 0.821 302 G HN 0.574 nan 8.290 nan 0.000 0.610 303 R N 0.644 121.170 120.500 0.044 0.000 2.091 303 R HA 0.023 4.363 4.340 -0.000 0.000 0.238 303 R C 2.773 179.084 176.300 0.017 0.000 1.136 303 R CA 1.345 57.451 56.100 0.010 0.000 0.959 303 R CB -0.375 29.908 30.300 -0.028 0.000 0.856 303 R HN 0.339 nan 8.270 nan 0.000 0.437 304 A N 0.259 123.057 122.820 -0.037 0.000 2.178 304 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 304 A C 1.650 179.288 177.584 0.091 0.000 1.157 304 A CA 1.061 53.047 52.037 -0.084 0.000 0.689 304 A CB -0.158 18.574 19.000 -0.447 0.000 0.787 304 A HN 0.225 nan 8.150 nan 0.000 0.465 305 L N -2.173 119.175 121.223 0.208 0.000 2.808 305 L HA 0.202 4.542 4.340 -0.000 0.000 0.246 305 L C 1.750 178.800 176.870 0.300 0.000 1.153 305 L CA 0.204 55.230 54.840 0.309 0.000 0.956 305 L CB 0.345 42.689 42.059 0.475 0.000 1.270 305 L HN 0.347 nan 8.230 nan 0.000 0.528 306 Q N -1.352 118.555 119.800 0.180 0.000 2.171 306 Q HA 0.240 4.580 4.340 -0.000 0.000 0.250 306 Q C 2.099 178.176 176.000 0.129 0.000 0.791 306 Q CA 0.521 56.432 55.803 0.180 0.000 0.950 306 Q CB 0.729 29.553 28.738 0.143 0.000 1.151 306 Q HN 0.391 nan 8.270 nan 0.000 0.480 307 A N 1.217 124.082 122.820 0.075 0.000 1.908 307 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 307 A C 2.178 179.799 177.584 0.061 0.000 1.181 307 A CA 2.189 54.249 52.037 0.038 0.000 0.627 307 A CB -0.613 18.397 19.000 0.017 0.000 0.818 307 A HN 0.402 nan 8.150 nan 0.000 0.445 308 S N 0.137 115.886 115.700 0.082 0.000 2.383 308 S HA 0.087 4.557 4.470 -0.000 0.000 0.227 308 S C 2.098 176.776 174.600 0.130 0.000 1.026 308 S CA 1.178 59.430 58.200 0.088 0.000 0.981 308 S CB -0.700 62.546 63.200 0.076 0.000 0.818 308 S HN 0.904 nan 8.310 nan 0.000 0.472 309 A N 1.518 124.444 122.820 0.177 0.000 1.940 309 A HA 0.068 4.388 4.320 -0.000 0.000 0.219 309 A C 2.174 179.945 177.584 0.313 0.000 1.176 309 A CA 1.397 53.582 52.037 0.247 0.000 0.631 309 A CB -0.703 18.475 19.000 0.296 0.000 0.814 309 A HN 0.456 nan 8.150 nan 0.000 0.446 310 L N -0.980 120.364 121.223 0.202 0.000 2.240 310 L HA 0.122 4.462 4.340 -0.000 0.000 0.211 310 L C 2.759 179.727 176.870 0.164 0.000 1.106 310 L CA 1.479 56.381 54.840 0.102 0.000 0.793 310 L CB -0.877 41.080 42.059 -0.170 0.000 0.927 310 L HN 0.371 nan 8.230 nan 0.000 0.446 311 A N -0.876 122.011 122.820 0.112 0.000 1.898 311 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 311 A C 2.442 180.093 177.584 0.113 0.000 1.181 311 A CA 1.492 53.578 52.037 0.083 0.000 0.620 311 A CB -0.748 18.288 19.000 0.060 0.000 0.819 311 A HN 0.384 nan 8.150 nan 0.000 0.442 312 A N -1.352 121.561 122.820 0.155 0.000 1.898 312 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 312 A C 1.933 179.651 177.584 0.224 0.000 1.181 312 A CA 1.562 53.693 52.037 0.157 0.000 0.620 312 A CB -0.907 18.183 19.000 0.150 0.000 0.819 312 A HN 0.811 nan 8.150 nan 0.000 0.442 313 W N 0.391 121.746 121.300 0.092 0.000 2.311 313 W HA -0.052 4.608 4.660 -0.000 0.000 0.326 313 W C 1.619 178.173 176.519 0.058 0.000 1.239 313 W CA 2.573 59.980 57.345 0.103 0.000 1.258 313 W CB -0.916 28.660 29.460 0.194 0.000 1.165 313 W HN 0.840 nan 8.180 nan 0.000 0.466 314 G N -0.605 108.223 108.800 0.047 0.000 2.249 314 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.273 314 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.273 314 G C 1.249 175.649 174.900 -0.834 0.000 1.036 314 G CA 1.131 46.068 45.100 -0.272 0.000 0.824 314 G HN 1.602 nan 8.290 nan 0.000 0.504 315 G N -1.330 106.189 108.800 -2.136 0.000 2.205 315 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.269 315 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.269 315 G C 0.454 174.414 174.900 -1.568 0.000 0.977 315 G CA 1.505 44.755 45.100 -3.083 0.000 0.652 315 G HN 1.081 nan 8.290 nan 0.000 0.539 316 K N 0.445 120.246 120.400 -0.999 0.000 2.248 316 K HA 0.678 4.998 4.320 -0.000 0.000 0.281 316 K C 1.465 178.071 176.600 0.009 0.000 1.054 316 K CA 0.234 56.334 56.287 -0.312 0.000 0.903 316 K CB 1.091 33.485 32.500 -0.177 0.000 1.077 316 K HN 0.264 nan 8.250 nan 0.000 0.474 317 A N 3.286 126.165 122.820 0.099 0.000 2.015 317 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 317 A C 2.007 179.681 177.584 0.150 0.000 1.163 317 A CA 1.831 53.993 52.037 0.210 0.000 0.646 317 A CB -0.477 18.616 19.000 0.154 0.000 0.806 317 A HN 0.803 nan 8.150 nan 0.000 0.448 318 A N 0.347 123.219 122.820 0.087 0.000 2.070 318 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 318 A C 1.556 179.197 177.584 0.095 0.000 1.159 318 A CA 1.559 53.639 52.037 0.072 0.000 0.656 318 A CB -0.504 18.521 19.000 0.040 0.000 0.800 318 A HN 0.528 nan 8.150 nan 0.000 0.453 319 N N -0.178 118.606 118.700 0.139 0.000 2.461 319 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 319 N C 1.269 176.892 175.510 0.190 0.000 1.134 319 N CA 0.788 53.937 53.050 0.165 0.000 0.878 319 N CB -0.194 38.406 38.487 0.188 0.000 0.972 319 N HN 0.704 nan 8.380 nan 0.000 0.456 320 K N 1.695 122.203 120.400 0.180 0.000 2.031 320 K HA -0.319 4.001 4.320 -0.000 0.000 0.228 320 K C 1.482 178.128 176.600 0.077 0.000 1.050 320 K CA 2.032 58.385 56.287 0.109 0.000 0.980 320 K CB -0.090 32.451 32.500 0.069 0.000 0.738 320 K HN 0.154 nan 8.250 nan 0.000 0.451 321 E N -0.506 119.735 120.200 0.069 0.000 2.021 321 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 321 E C 2.016 178.656 176.600 0.067 0.000 1.015 321 E CA 1.609 58.043 56.400 0.056 0.000 0.824 321 E CB -0.317 29.413 29.700 0.049 0.000 0.762 321 E HN 0.531 nan 8.360 nan 0.000 0.454 322 A N 0.530 123.398 122.820 0.079 0.000 1.896 322 A HA -0.325 3.995 4.320 -0.000 0.000 0.220 322 A C 2.402 180.049 177.584 0.106 0.000 1.206 322 A CA 2.704 54.794 52.037 0.087 0.000 0.647 322 A CB -1.447 17.610 19.000 0.094 0.000 0.828 322 A HN 0.342 nan 8.150 nan 0.000 0.455 323 T N 0.331 114.965 114.554 0.133 0.000 2.570 323 T HA -0.282 4.068 4.350 -0.000 0.000 0.266 323 T C 2.025 176.786 174.700 0.102 0.000 1.071 323 T CA 2.021 64.204 62.100 0.139 0.000 1.172 323 T CB -0.520 68.419 68.868 0.119 0.000 0.864 323 T HN 0.700 nan 8.240 nan 0.000 0.421 324 Q N 0.423 120.262 119.800 0.064 0.000 2.124 324 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 324 Q C 2.471 178.529 176.000 0.097 0.000 0.977 324 Q CA 0.882 56.741 55.803 0.095 0.000 0.850 324 Q CB -0.170 28.599 28.738 0.050 0.000 0.901 324 Q HN 0.513 nan 8.270 nan 0.000 0.429 325 E N 0.982 121.221 120.200 0.066 0.000 2.013 325 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 325 E C 2.032 178.655 176.600 0.038 0.000 1.018 325 E CA 1.265 57.688 56.400 0.039 0.000 0.834 325 E CB -0.273 29.455 29.700 0.046 0.000 0.770 325 E HN 0.322 nan 8.360 nan 0.000 0.459 326 A N 1.469 124.335 122.820 0.076 0.000 1.870 326 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 326 A C 2.123 179.769 177.584 0.103 0.000 1.286 326 A CA 2.464 54.556 52.037 0.093 0.000 0.682 326 A CB -1.494 17.586 19.000 0.133 0.000 0.844 326 A HN 0.451 nan 8.150 nan 0.000 0.460 327 F N -0.090 119.872 119.950 0.019 0.000 2.063 327 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 327 F C 2.298 178.102 175.800 0.008 0.000 1.109 327 F CA 2.733 60.739 58.000 0.010 0.000 1.212 327 F CB -0.642 38.341 39.000 -0.029 0.000 0.973 327 F HN 0.292 nan 8.300 nan 0.000 0.480 328 M N 0.671 120.048 119.600 -0.372 0.000 2.108 328 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 328 M C 2.339 178.479 176.300 -0.268 0.000 1.066 328 M CA 2.131 57.170 55.300 -0.434 0.000 1.107 328 M CB -0.530 31.959 32.600 -0.186 0.000 1.356 328 M HN 0.263 nan 8.290 nan 0.000 0.406 329 K N -0.376 119.941 120.400 -0.138 0.000 1.987 329 K HA -0.222 4.098 4.320 -0.000 0.000 0.216 329 K C 1.953 178.485 176.600 -0.114 0.000 1.051 329 K CA 1.810 58.046 56.287 -0.084 0.000 0.942 329 K CB -0.161 32.324 32.500 -0.025 0.000 0.722 329 K HN 0.302 nan 8.250 nan 0.000 0.444 330 R N -0.042 120.397 120.500 -0.101 0.000 2.193 330 R HA -0.081 4.259 4.340 -0.000 0.000 0.229 330 R C 2.210 178.389 176.300 -0.202 0.000 1.110 330 R CA 1.029 57.056 56.100 -0.121 0.000 0.988 330 R CB -0.458 29.826 30.300 -0.027 0.000 0.871 330 R HN 0.340 nan 8.270 nan 0.000 0.458 331 A N 1.110 123.773 122.820 -0.262 0.000 1.969 331 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 331 A C 2.206 179.648 177.584 -0.237 0.000 1.169 331 A CA 1.041 52.922 52.037 -0.261 0.000 0.635 331 A CB -0.265 18.518 19.000 -0.360 0.000 0.810 331 A HN 0.160 nan 8.150 nan 0.000 0.445 332 M N -0.788 118.694 119.600 -0.196 0.000 2.236 332 M HA -0.009 4.471 4.480 -0.000 0.000 0.266 332 M C 2.535 178.741 176.300 -0.156 0.000 1.070 332 M CA 1.052 56.271 55.300 -0.134 0.000 1.137 332 M CB -0.432 32.118 32.600 -0.083 0.000 1.378 332 M HN 0.439 nan 8.290 nan 0.000 0.426 333 A N 1.387 124.087 122.820 -0.200 0.000 1.917 333 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 333 A C 1.904 179.210 177.584 -0.463 0.000 1.182 333 A CA 1.929 53.778 52.037 -0.313 0.000 0.633 333 A CB -0.795 17.975 19.000 -0.383 0.000 0.819 333 A HN 0.495 nan 8.150 nan 0.000 0.448 334 N N -0.783 117.601 118.700 -0.527 0.000 2.354 334 N HA -0.107 4.633 4.740 -0.000 0.000 0.179 334 N C 1.744 176.895 175.510 -0.597 0.000 1.021 334 N CA 1.211 53.809 53.050 -0.754 0.000 0.887 334 N CB -0.732 37.000 38.487 -1.259 0.000 0.974 334 N HN 0.599 nan 8.380 nan 0.000 0.437 335 C N 1.457 120.546 119.300 -0.352 0.000 2.446 335 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 335 C C 2.643 177.623 174.990 -0.016 0.000 1.275 335 C CA 0.892 59.890 59.018 -0.033 0.000 1.727 335 C CB -0.771 26.970 27.740 0.002 0.000 2.010 335 C HN 0.422 nan 8.230 nan 0.000 0.486 336 Q N 0.363 120.134 119.800 -0.049 0.000 1.990 336 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 336 Q C 2.576 178.590 176.000 0.022 0.000 0.980 336 Q CA 1.890 57.703 55.803 0.017 0.000 0.832 336 Q CB -0.418 28.365 28.738 0.076 0.000 0.897 336 Q HN 0.752 nan 8.270 nan 0.000 0.427 337 A N 1.207 124.000 122.820 -0.045 0.000 1.927 337 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 337 A C 2.248 179.836 177.584 0.007 0.000 1.185 337 A CA 1.861 53.879 52.037 -0.032 0.000 0.639 337 A CB -1.043 17.857 19.000 -0.167 0.000 0.820 337 A HN 0.449 nan 8.150 nan 0.000 0.451 338 A N -0.788 122.043 122.820 0.018 0.000 2.225 338 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 338 A C 1.746 179.380 177.584 0.084 0.000 1.164 338 A CA 1.639 53.736 52.037 0.099 0.000 0.710 338 A CB -0.343 18.768 19.000 0.185 0.000 0.780 338 A HN 0.638 nan 8.150 nan 0.000 0.473 339 K N -1.761 118.676 120.400 0.061 0.000 2.387 339 K HA 0.352 4.672 4.320 -0.000 0.000 0.203 339 K C 0.862 177.493 176.600 0.051 0.000 1.030 339 K CA 0.340 56.660 56.287 0.056 0.000 1.099 339 K CB 0.424 32.952 32.500 0.046 0.000 0.863 339 K HN 0.500 nan 8.250 nan 0.000 0.529 340 G N 2.336 111.168 108.800 0.054 0.000 2.160 340 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.251 340 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.251 340 G C 0.228 175.157 174.900 0.048 0.000 1.008 340 G CA 0.226 45.356 45.100 0.050 0.000 0.724 340 G HN 0.454 nan 8.290 nan 0.000 0.514 341 Q N -1.164 118.671 119.800 0.059 0.000 2.186 341 Q HA 0.356 4.696 4.340 -0.000 0.000 0.241 341 Q C 0.084 176.136 176.000 0.087 0.000 0.849 341 Q CA -0.538 55.296 55.803 0.053 0.000 1.053 341 Q CB 0.738 29.499 28.738 0.038 0.000 1.146 341 Q HN 0.602 nan 8.270 nan 0.000 0.475 342 Y N 0.241 120.509 120.300 -0.052 0.000 2.352 342 Y HA 0.481 5.031 4.550 -0.000 0.000 0.326 342 Y C -0.772 175.072 175.900 -0.093 0.000 1.166 342 Y CA -0.961 57.088 58.100 -0.085 0.000 1.182 342 Y CB 0.998 39.387 38.460 -0.119 0.000 1.216 342 Y HN -0.216 nan 8.280 nan 0.000 0.474 343 V N 5.904 125.385 119.914 -0.722 0.000 2.711 343 V HA 0.202 4.322 4.120 -0.000 0.000 0.304 343 V C -0.248 175.292 176.094 -0.924 0.000 1.097 343 V CA -1.187 60.718 62.300 -0.657 0.000 0.906 343 V CB 1.288 32.970 31.823 -0.235 0.000 1.015 343 V HN 0.948 nan 8.190 nan 0.000 0.427 344 H N 0.000 118.645 119.070 -0.708 0.000 2.539 344 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 344 H CA 0.000 55.790 56.048 -0.430 0.000 1.023 344 H CB 0.000 29.653 29.762 -0.182 0.000 1.292 344 H HN 0.000 nan 8.280 nan 0.000 0.496