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 2wni_1_A DATA FIRST_RESID 12 DATA SEQUENCE RDWQLEKVVE LSRAGIRPPT AGNREAIEAA TGRPWTEWTT HDGELTGHGY DATA SEQUENCE AAVVNKGREE GQHYRQLGLL QAGcPTAESI YVRASPLQRT RATAQALVDG DATA SEQUENCE AFPGcGVAIH YANGDADPLF QTDKFAATQT DPARQLAAVK EKAGDLAQRR DATA SEQUENCE QALAPTIQLL KQAVcQADKP cPIFDTPWRV EQSKSGKTTI SGLSVMANMV DATA SEQUENCE ETLRLGWSEN LPLSQLAWGK IAQASQITAL LPLLTENYDL SNDVLYTAQK DATA SEQUENCE RGSVLLNAML DGVKPEASPN VRWLLLVAHD TNIAMVRTLM NFSWQLPGYS DATA SEQUENCE RGNIPPGSSL VLERWRDAKS GERYLRVYFQ AQGLDDLRRL QTPDAQHPML DATA SEQUENCE RQEWRQPGcR QTDVGTLcPF QAAITALGQR IDRPSAPAVA MVLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.276 176.300 -0.040 0.000 0.893 12 R CA 0.000 56.111 56.100 0.018 0.000 0.921 12 R CB 0.000 30.335 30.300 0.058 0.000 0.687 13 D N 1.637 121.996 120.400 -0.069 0.000 2.249 13 D HA 0.047 4.684 4.640 -0.006 0.000 0.205 13 D C -0.343 175.641 176.300 -0.527 0.000 0.962 13 D CA 1.314 55.108 54.000 -0.343 0.000 0.860 13 D CB 0.307 40.895 40.800 -0.354 0.000 0.955 13 D HN 0.282 nan 8.370 nan 0.000 0.505 14 W N 0.104 121.450 121.300 0.077 0.000 3.138 14 W HA 0.418 5.075 4.660 -0.006 0.000 0.331 14 W C -0.654 176.088 176.519 0.372 0.000 1.166 14 W CA -0.923 56.519 57.345 0.163 0.000 1.212 14 W CB 1.486 30.917 29.460 -0.048 0.000 1.399 14 W HN -0.458 nan 8.180 nan 0.000 0.514 15 Q N 2.708 122.935 119.800 0.712 0.000 2.290 15 Q HA 0.473 4.810 4.340 -0.006 0.000 0.269 15 Q C -1.505 174.671 176.000 0.294 0.000 1.016 15 Q CA -0.828 55.225 55.803 0.417 0.000 0.754 15 Q CB 1.609 30.463 28.738 0.194 0.000 1.247 15 Q HN 0.527 nan 8.270 nan 0.000 0.451 16 L N 3.577 124.661 121.223 -0.232 0.000 2.410 16 L HA 0.252 4.588 4.340 -0.006 0.000 0.273 16 L C 0.186 176.802 176.870 -0.425 0.000 1.152 16 L CA 1.223 55.501 54.840 -0.937 0.000 0.855 16 L CB 0.618 41.898 42.059 -1.298 0.000 1.129 16 L HN 0.912 nan 8.230 nan 0.000 0.463 17 E N 2.837 122.819 120.200 -0.363 0.000 2.399 17 E HA 0.182 4.529 4.350 -0.006 0.000 0.205 17 E C -0.323 176.166 176.600 -0.185 0.000 0.906 17 E CA -0.094 56.189 56.400 -0.195 0.000 0.998 17 E CB 0.771 30.405 29.700 -0.109 0.000 1.002 17 E HN 0.262 nan 8.360 nan 0.000 0.501 18 K N 0.963 121.223 120.400 -0.234 0.000 2.580 18 K HA 0.309 4.625 4.320 -0.006 0.000 0.258 18 K C -1.740 174.731 176.600 -0.215 0.000 0.936 18 K CA -0.391 55.803 56.287 -0.156 0.000 0.852 18 K CB 2.083 34.544 32.500 -0.067 0.000 1.329 18 K HN -0.138 nan 8.250 nan 0.000 0.430 19 V N 3.251 123.040 119.914 -0.209 0.000 2.555 19 V HA 0.594 4.710 4.120 -0.006 0.000 0.302 19 V C -0.431 175.698 176.094 0.058 0.000 1.038 19 V CA -0.916 61.257 62.300 -0.211 0.000 0.887 19 V CB 2.050 33.489 31.823 -0.640 0.000 0.991 19 V HN 0.429 nan 8.190 nan 0.000 0.434 20 V N 4.388 124.346 119.914 0.072 0.000 2.487 20 V HA 0.571 4.688 4.120 -0.006 0.000 0.298 20 V C -0.359 175.818 176.094 0.139 0.000 1.028 20 V CA -0.455 61.929 62.300 0.141 0.000 0.860 20 V CB 1.733 33.610 31.823 0.090 0.000 0.991 20 V HN 0.986 nan 8.190 nan 0.000 0.427 21 E N 4.050 124.378 120.200 0.215 0.000 2.314 21 E HA 0.678 5.025 4.350 -0.006 0.000 0.272 21 E C -2.039 174.656 176.600 0.159 0.000 0.884 21 E CA -0.858 55.657 56.400 0.191 0.000 0.753 21 E CB 2.412 32.310 29.700 0.330 0.000 1.213 21 E HN 0.529 nan 8.360 nan 0.000 0.432 22 L N 3.381 124.676 121.223 0.119 0.000 2.372 22 L HA 0.485 4.822 4.340 -0.006 0.000 0.273 22 L C -1.278 175.638 176.870 0.077 0.000 0.989 22 L CA -0.176 54.729 54.840 0.108 0.000 0.841 22 L CB 1.613 43.753 42.059 0.135 0.000 1.225 22 L HN 0.429 nan 8.230 nan 0.000 0.414 23 S N 4.692 120.408 115.700 0.027 0.000 2.541 23 S HA 0.571 5.038 4.470 -0.006 0.000 0.283 23 S C -0.043 174.530 174.600 -0.045 0.000 1.196 23 S CA -0.671 57.526 58.200 -0.004 0.000 1.062 23 S CB 0.808 63.995 63.200 -0.021 0.000 1.009 23 S HN 0.777 nan 8.310 nan 0.000 0.502 24 R N 2.494 122.987 120.500 -0.011 0.000 2.582 24 R HA 0.514 4.851 4.340 -0.006 0.000 0.271 24 R C 0.402 176.662 176.300 -0.068 0.000 1.078 24 R CA -0.206 55.876 56.100 -0.030 0.000 1.127 24 R CB 0.334 30.658 30.300 0.040 0.000 1.038 24 R HN 0.781 nan 8.270 nan 0.000 0.500 25 A N 2.211 124.974 122.820 -0.094 0.000 2.547 25 A HA 0.220 4.536 4.320 -0.006 0.000 0.233 25 A C 0.575 178.153 177.584 -0.011 0.000 1.067 25 A CA 0.516 52.515 52.037 -0.063 0.000 0.763 25 A CB -0.094 18.890 19.000 -0.027 0.000 1.007 25 A HN 0.892 nan 8.150 nan 0.000 0.506 26 G N -0.497 108.300 108.800 -0.005 0.000 2.535 26 G HA2 0.460 4.416 3.960 -0.006 0.000 0.282 26 G HA3 0.460 4.416 3.960 -0.006 0.000 0.282 26 G C 0.180 175.127 174.900 0.078 0.000 1.350 26 G CA -0.989 44.130 45.100 0.032 0.000 1.039 26 G HN 0.810 nan 8.290 nan 0.000 0.509 27 I N 0.737 121.384 120.570 0.130 0.000 2.919 27 I HA -0.001 4.166 4.170 -0.006 0.000 0.299 27 I C 1.021 177.227 176.117 0.150 0.000 1.221 27 I CA 0.646 62.056 61.300 0.184 0.000 1.424 27 I CB -0.156 38.009 38.000 0.275 0.000 1.358 27 I HN 0.522 nan 8.210 nan 0.000 0.551 28 R N 6.825 127.369 120.500 0.073 0.000 2.892 28 R HA 0.767 5.103 4.340 -0.006 0.000 0.265 28 R C -2.992 173.069 176.300 -0.398 0.000 1.025 28 R CA -2.051 54.005 56.100 -0.072 0.000 0.982 28 R CB 0.836 31.089 30.300 -0.078 0.000 1.185 28 R HN 0.142 nan 8.270 nan 0.000 0.484 29 P HA 0.238 nan 4.420 nan 0.000 0.279 29 P C -2.517 174.305 177.300 -0.797 0.000 1.282 29 P CA -1.658 60.415 63.100 -1.712 0.000 0.788 29 P CB -0.164 30.500 31.700 -1.727 0.000 1.139 30 P HA -0.043 nan 4.420 nan 0.000 0.266 30 P C 0.061 177.207 177.300 -0.257 0.000 1.193 30 P CA 0.503 63.413 63.100 -0.317 0.000 0.770 30 P CB -0.185 31.364 31.700 -0.251 0.000 0.836 31 T N -1.258 113.191 114.554 -0.175 0.000 2.701 31 T HA 0.258 4.604 4.350 -0.006 0.000 0.303 31 T C 1.592 176.217 174.700 -0.125 0.000 1.030 31 T CA 0.103 62.121 62.100 -0.137 0.000 1.010 31 T CB 0.115 68.916 68.868 -0.111 0.000 1.007 31 T HN 0.420 nan 8.240 nan 0.000 0.532 32 A N 0.853 123.616 122.820 -0.096 0.000 1.930 32 A HA 0.187 4.503 4.320 -0.006 0.000 0.217 32 A C 2.504 180.040 177.584 -0.080 0.000 1.175 32 A CA 1.644 53.635 52.037 -0.077 0.000 0.627 32 A CB -1.678 17.289 19.000 -0.056 0.000 0.815 32 A HN 1.083 nan 8.150 nan 0.000 0.443 33 G N 0.045 108.795 108.800 -0.083 0.000 2.446 33 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.217 33 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.217 33 G C 1.444 176.281 174.900 -0.103 0.000 1.168 33 G CA 1.133 46.183 45.100 -0.083 0.000 0.771 33 G HN 0.709 nan 8.290 nan 0.000 0.551 34 N N -0.034 118.593 118.700 -0.122 0.000 2.069 34 N HA -0.144 4.592 4.740 -0.006 0.000 0.191 34 N C 2.287 177.681 175.510 -0.194 0.000 1.031 34 N CA 0.978 53.935 53.050 -0.155 0.000 0.852 34 N CB -0.190 38.198 38.487 -0.165 0.000 1.018 34 N HN 0.242 nan 8.380 nan 0.000 0.423 35 R N 1.395 121.789 120.500 -0.176 0.000 2.081 35 R HA -0.178 4.159 4.340 -0.006 0.000 0.235 35 R C 1.998 178.208 176.300 -0.150 0.000 1.131 35 R CA 1.425 57.412 56.100 -0.187 0.000 0.960 35 R CB -0.047 30.186 30.300 -0.112 0.000 0.856 35 R HN 0.103 nan 8.270 nan 0.000 0.436 36 E N 0.541 120.681 120.200 -0.099 0.000 2.038 36 E HA -0.154 4.193 4.350 -0.006 0.000 0.195 36 E C 1.745 178.296 176.600 -0.082 0.000 1.000 36 E CA 2.003 58.363 56.400 -0.066 0.000 0.803 36 E CB -0.382 29.288 29.700 -0.050 0.000 0.750 36 E HN 0.446 nan 8.360 nan 0.000 0.448 37 A N 0.982 123.738 122.820 -0.106 0.000 1.933 37 A HA -0.143 4.173 4.320 -0.006 0.000 0.218 37 A C 2.366 179.872 177.584 -0.130 0.000 1.175 37 A CA 1.782 53.757 52.037 -0.104 0.000 0.628 37 A CB -0.953 17.981 19.000 -0.110 0.000 0.814 37 A HN 0.538 nan 8.150 nan 0.000 0.444 38 I N -3.304 117.125 120.570 -0.235 0.000 2.716 38 I HA -0.024 4.143 4.170 -0.006 0.000 0.259 38 I C 1.665 177.663 176.117 -0.199 0.000 1.172 38 I CA 1.474 62.580 61.300 -0.324 0.000 1.478 38 I CB -0.471 37.070 38.000 -0.764 0.000 1.104 38 I HN 0.283 nan 8.210 nan 0.000 0.439 39 E N 2.194 122.308 120.200 -0.143 0.000 2.107 39 E HA -0.057 4.289 4.350 -0.006 0.000 0.191 39 E C 2.457 179.126 176.600 0.115 0.000 0.982 39 E CA 1.135 57.598 56.400 0.104 0.000 0.809 39 E CB -0.096 29.679 29.700 0.124 0.000 0.756 39 E HN 0.646 nan 8.360 nan 0.000 0.459 40 A N 1.964 124.811 122.820 0.045 0.000 1.851 40 A HA -0.174 4.142 4.320 -0.006 0.000 0.216 40 A C 2.463 180.088 177.584 0.068 0.000 1.195 40 A CA 1.909 53.974 52.037 0.046 0.000 0.622 40 A CB -0.851 18.156 19.000 0.012 0.000 0.831 40 A HN 0.292 nan 8.150 nan 0.000 0.444 41 A N -0.915 121.937 122.820 0.053 0.000 2.070 41 A HA -0.023 4.293 4.320 -0.006 0.000 0.220 41 A C 2.033 179.721 177.584 0.173 0.000 1.159 41 A CA 2.289 54.367 52.037 0.068 0.000 0.656 41 A CB -0.867 18.136 19.000 0.005 0.000 0.800 41 A HN 0.856 nan 8.150 nan 0.000 0.453 42 T N -5.222 109.478 114.554 0.243 0.000 3.040 42 T HA 0.433 4.779 4.350 -0.006 0.000 0.266 42 T C 1.164 175.975 174.700 0.184 0.000 1.005 42 T CA 0.848 63.126 62.100 0.297 0.000 0.906 42 T CB 0.115 69.277 68.868 0.490 0.000 1.082 42 T HN 1.584 nan 8.240 nan 0.000 0.531 43 G N 3.017 111.909 108.800 0.153 0.000 2.305 43 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.287 43 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.287 43 G C -0.035 174.923 174.900 0.097 0.000 1.036 43 G CA 0.477 45.638 45.100 0.102 0.000 0.887 43 G HN 1.057 nan 8.290 nan 0.000 0.505 44 R N -1.552 119.052 120.500 0.173 0.000 2.663 44 R HA 0.669 5.006 4.340 -0.006 0.000 0.267 44 R C -3.345 173.167 176.300 0.353 0.000 1.038 44 R CA -1.936 54.264 56.100 0.167 0.000 0.886 44 R CB 1.543 31.833 30.300 -0.017 0.000 1.249 44 R HN 0.038 nan 8.270 nan 0.000 0.463 45 P HA 0.213 nan 4.420 nan 0.000 0.277 45 P C -1.208 176.479 177.300 0.644 0.000 1.240 45 P CA -0.275 63.072 63.100 0.412 0.000 0.798 45 P CB 0.475 32.337 31.700 0.270 0.000 0.979 46 W N -0.090 121.382 121.300 0.287 0.000 2.647 46 W HA 0.313 4.970 4.660 -0.005 0.000 0.353 46 W C 0.229 176.842 176.519 0.157 0.000 1.080 46 W CA -0.323 57.182 57.345 0.266 0.000 1.208 46 W CB 0.218 29.810 29.460 0.219 0.000 1.396 46 W HN 0.147 nan 8.180 nan 0.000 0.573 47 T N 3.300 118.003 114.554 0.248 0.000 2.867 47 T HA -0.067 4.280 4.350 -0.006 0.000 0.290 47 T C -0.049 174.867 174.700 0.360 0.000 1.025 47 T CA 0.219 62.431 62.100 0.187 0.000 1.146 47 T CB 0.054 68.923 68.868 0.001 0.000 1.024 47 T HN 0.073 nan 8.240 nan 0.000 0.519 48 E N 2.534 122.888 120.200 0.257 0.000 2.229 48 E HA 0.128 4.474 4.350 -0.006 0.000 0.283 48 E C -0.214 176.594 176.600 0.347 0.000 1.030 48 E CA -0.266 56.299 56.400 0.275 0.000 0.836 48 E CB 0.659 30.450 29.700 0.152 0.000 1.068 48 E HN 0.515 nan 8.360 nan 0.000 0.401 49 W N 0.967 122.258 121.300 -0.015 0.000 2.166 49 W HA 0.150 4.807 4.660 -0.005 0.000 0.364 49 W C 1.874 178.351 176.519 -0.070 0.000 1.344 49 W CA -0.751 56.571 57.345 -0.039 0.000 1.471 49 W CB -0.356 29.087 29.460 -0.029 0.000 1.220 49 W HN 0.346 nan 8.180 nan 0.000 0.666 50 T N 0.446 115.102 114.554 0.170 0.000 2.929 50 T HA -0.059 4.288 4.350 -0.006 0.000 0.271 50 T C 0.528 175.222 174.700 -0.009 0.000 1.085 50 T CA 1.211 63.339 62.100 0.047 0.000 1.125 50 T CB -0.215 68.670 68.868 0.028 0.000 0.874 50 T HN 0.221 nan 8.240 nan 0.000 0.494 51 T N 1.620 116.219 114.554 0.075 0.000 2.907 51 T HA 0.315 4.662 4.350 -0.006 0.000 0.284 51 T C -0.261 174.382 174.700 -0.094 0.000 1.004 51 T CA -0.708 61.386 62.100 -0.010 0.000 1.063 51 T CB 0.831 69.758 68.868 0.099 0.000 0.992 51 T HN 0.221 nan 8.240 nan 0.000 0.483 52 H N 1.552 120.628 119.070 0.010 0.000 2.771 52 H HA 0.076 4.629 4.556 -0.005 0.000 0.364 52 H C -0.008 175.266 175.328 -0.090 0.000 1.133 52 H CA -0.151 55.882 56.048 -0.026 0.000 1.423 52 H CB 0.520 30.269 29.762 -0.022 0.000 1.425 52 H HN 0.545 nan 8.280 nan 0.000 0.606 53 D N 0.424 120.831 120.400 0.012 0.000 2.525 53 D HA 0.057 4.694 4.640 -0.006 0.000 0.235 53 D C 1.489 177.738 176.300 -0.086 0.000 1.137 53 D CA 1.615 55.549 54.000 -0.110 0.000 0.868 53 D CB 0.477 41.224 40.800 -0.087 0.000 1.180 53 D HN 0.841 nan 8.370 nan 0.000 0.465 54 G N 2.319 111.035 108.800 -0.140 0.000 2.234 54 G HA2 -0.285 3.671 3.960 -0.006 0.000 0.260 54 G HA3 -0.285 3.671 3.960 -0.006 0.000 0.260 54 G C 0.334 175.203 174.900 -0.051 0.000 0.987 54 G CA 0.282 45.327 45.100 -0.092 0.000 0.625 54 G HN 0.546 nan 8.290 nan 0.000 0.532 55 E N -0.583 119.597 120.200 -0.032 0.000 2.239 55 E HA 0.632 4.978 4.350 -0.006 0.000 0.261 55 E C -0.290 176.324 176.600 0.023 0.000 1.016 55 E CA -1.098 55.309 56.400 0.011 0.000 0.882 55 E CB 1.743 31.475 29.700 0.054 0.000 1.190 55 E HN 0.188 nan 8.360 nan 0.000 0.415 56 L N 1.813 123.070 121.223 0.057 0.000 2.360 56 L HA 0.125 4.461 4.340 -0.006 0.000 0.276 56 L C 0.151 177.098 176.870 0.129 0.000 1.121 56 L CA 0.205 55.102 54.840 0.094 0.000 0.845 56 L CB 0.629 42.757 42.059 0.115 0.000 1.143 56 L HN 0.590 nan 8.230 nan 0.000 0.452 57 T N 1.391 116.044 114.554 0.165 0.000 2.868 57 T HA 0.357 4.703 4.350 -0.006 0.000 0.292 57 T C 1.332 176.149 174.700 0.194 0.000 1.028 57 T CA -0.213 62.004 62.100 0.195 0.000 1.059 57 T CB 1.199 70.243 68.868 0.293 0.000 0.991 57 T HN 0.722 nan 8.240 nan 0.000 0.531 58 G N -0.115 108.773 108.800 0.147 0.000 2.442 58 G HA2 -0.280 3.677 3.960 -0.006 0.000 0.219 58 G HA3 -0.280 3.677 3.960 -0.006 0.000 0.219 58 G C 1.314 176.316 174.900 0.170 0.000 1.141 58 G CA 1.237 46.405 45.100 0.112 0.000 0.763 58 G HN 1.044 nan 8.290 nan 0.000 0.554 59 H N 0.398 119.520 119.070 0.087 0.000 2.353 59 H HA 0.030 4.583 4.556 -0.006 0.000 0.300 59 H C 2.711 178.101 175.328 0.102 0.000 1.090 59 H CA 1.945 58.034 56.048 0.069 0.000 1.327 59 H CB -0.451 29.332 29.762 0.035 0.000 1.383 59 H HN 0.234 nan 8.280 nan 0.000 0.508 60 G N -0.788 108.176 108.800 0.274 0.000 2.440 60 G HA2 -0.350 3.606 3.960 -0.006 0.000 0.218 60 G HA3 -0.350 3.606 3.960 -0.006 0.000 0.218 60 G C 1.573 176.548 174.900 0.125 0.000 1.154 60 G CA 0.996 46.213 45.100 0.195 0.000 0.767 60 G HN 0.526 nan 8.290 nan 0.000 0.552 61 Y N 1.857 122.169 120.300 0.021 0.000 2.163 61 Y HA 0.109 4.655 4.550 -0.006 0.000 0.288 61 Y C 2.971 178.849 175.900 -0.036 0.000 1.136 61 Y CA 1.101 59.199 58.100 -0.004 0.000 1.147 61 Y CB -0.465 37.997 38.460 0.004 0.000 0.987 61 Y HN 0.250 nan 8.280 nan 0.000 0.509 62 A N 0.463 123.400 122.820 0.195 0.000 1.892 62 A HA -0.245 4.072 4.320 -0.006 0.000 0.218 62 A C 2.422 179.973 177.584 -0.056 0.000 1.188 62 A CA 2.396 54.463 52.037 0.049 0.000 0.631 62 A CB -1.549 17.413 19.000 -0.063 0.000 0.822 62 A HN 0.589 nan 8.150 nan 0.000 0.447 63 A N -0.857 121.898 122.820 -0.108 0.000 1.898 63 A HA 0.053 4.369 4.320 -0.006 0.000 0.216 63 A C 2.212 179.749 177.584 -0.078 0.000 1.181 63 A CA 1.664 53.639 52.037 -0.102 0.000 0.620 63 A CB -0.866 18.087 19.000 -0.077 0.000 0.819 63 A HN 0.425 nan 8.150 nan 0.000 0.442 64 V N -0.305 119.551 119.914 -0.097 0.000 2.407 64 V HA -0.214 3.902 4.120 -0.006 0.000 0.248 64 V C 2.546 178.548 176.094 -0.152 0.000 1.055 64 V CA 1.867 64.084 62.300 -0.137 0.000 1.049 64 V CB -0.694 31.000 31.823 -0.215 0.000 0.662 64 V HN 0.368 nan 8.190 nan 0.000 0.455 65 V N 0.677 120.494 119.914 -0.161 0.000 2.343 65 V HA -0.238 3.879 4.120 -0.006 0.000 0.247 65 V C 2.350 178.406 176.094 -0.063 0.000 1.051 65 V CA 2.080 64.319 62.300 -0.103 0.000 1.036 65 V CB -0.842 30.974 31.823 -0.013 0.000 0.654 65 V HN 0.572 nan 8.190 nan 0.000 0.451 66 N N 0.306 118.971 118.700 -0.059 0.000 2.149 66 N HA -0.188 4.548 4.740 -0.006 0.000 0.188 66 N C 1.856 177.331 175.510 -0.058 0.000 1.019 66 N CA 1.477 54.494 53.050 -0.054 0.000 0.857 66 N CB -0.341 38.110 38.487 -0.060 0.000 0.997 66 N HN 0.513 nan 8.380 nan 0.000 0.426 67 K N 0.632 120.994 120.400 -0.063 0.000 2.116 67 K HA -0.012 4.304 4.320 -0.006 0.000 0.203 67 K C 1.910 178.480 176.600 -0.051 0.000 1.052 67 K CA 1.142 57.392 56.287 -0.062 0.000 0.952 67 K CB -0.271 32.194 32.500 -0.058 0.000 0.729 67 K HN 0.134 nan 8.250 nan 0.000 0.446 68 G N 1.466 110.241 108.800 -0.041 0.000 2.422 68 G HA2 -0.243 3.713 3.960 -0.006 0.000 0.218 68 G HA3 -0.243 3.713 3.960 -0.006 0.000 0.218 68 G C 1.622 176.494 174.900 -0.047 0.000 1.140 68 G CA 0.405 45.499 45.100 -0.011 0.000 0.775 68 G HN 0.304 nan 8.290 nan 0.000 0.545 69 R N 0.568 121.034 120.500 -0.058 0.000 2.073 69 R HA -0.105 4.231 4.340 -0.006 0.000 0.234 69 R C 2.436 178.695 176.300 -0.069 0.000 1.134 69 R CA 1.881 57.945 56.100 -0.061 0.000 0.952 69 R CB -0.280 29.996 30.300 -0.040 0.000 0.850 69 R HN 0.380 nan 8.270 nan 0.000 0.433 70 E N 0.787 120.943 120.200 -0.074 0.000 2.110 70 E HA -0.224 4.122 4.350 -0.006 0.000 0.193 70 E C 1.723 178.245 176.600 -0.129 0.000 0.988 70 E CA 1.865 58.211 56.400 -0.091 0.000 0.804 70 E CB -0.119 29.519 29.700 -0.103 0.000 0.745 70 E HN 0.501 nan 8.360 nan 0.000 0.458 71 E N -0.897 119.215 120.200 -0.147 0.000 2.107 71 E HA -0.081 4.265 4.350 -0.006 0.000 0.191 71 E C 1.964 178.424 176.600 -0.233 0.000 0.982 71 E CA 0.968 57.217 56.400 -0.253 0.000 0.809 71 E CB -0.422 29.202 29.700 -0.126 0.000 0.756 71 E HN 0.418 nan 8.360 nan 0.000 0.459 72 G N 0.343 109.066 108.800 -0.129 0.000 2.408 72 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.217 72 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.217 72 G C 1.422 176.273 174.900 -0.081 0.000 1.150 72 G CA 0.541 45.551 45.100 -0.149 0.000 0.776 72 G HN 0.242 nan 8.290 nan 0.000 0.542 73 Q N -0.883 118.875 119.800 -0.070 0.000 2.083 73 Q HA -0.053 4.284 4.340 -0.006 0.000 0.198 73 Q C 2.258 178.247 176.000 -0.018 0.000 0.969 73 Q CA 1.201 56.988 55.803 -0.027 0.000 0.838 73 Q CB -0.201 28.526 28.738 -0.019 0.000 0.900 73 Q HN 0.676 nan 8.270 nan 0.000 0.436 74 H N -0.393 118.564 119.070 -0.189 0.000 2.290 74 H HA -0.195 4.358 4.556 -0.006 0.000 0.298 74 H C 1.240 176.469 175.328 -0.166 0.000 1.087 74 H CA 1.905 57.810 56.048 -0.239 0.000 1.291 74 H CB -0.088 29.414 29.762 -0.434 0.000 1.369 74 H HN 0.241 nan 8.280 nan 0.000 0.492 75 Y N 0.229 120.411 120.300 -0.196 0.000 2.457 75 Y HA 0.058 4.604 4.550 -0.006 0.000 0.292 75 Y C 2.641 178.452 175.900 -0.149 0.000 1.125 75 Y CA 0.614 58.550 58.100 -0.272 0.000 1.254 75 Y CB -0.221 38.042 38.460 -0.329 0.000 1.012 75 Y HN 0.173 nan 8.280 nan 0.000 0.555 76 R N -0.311 120.230 120.500 0.068 0.000 2.062 76 R HA -0.170 4.166 4.340 -0.006 0.000 0.231 76 R C 2.307 178.620 176.300 0.022 0.000 1.136 76 R CA 1.220 57.357 56.100 0.060 0.000 0.948 76 R CB -0.362 29.981 30.300 0.072 0.000 0.845 76 R HN 0.264 nan 8.270 nan 0.000 0.430 77 Q N 1.079 120.876 119.800 -0.006 0.000 2.152 77 Q HA -0.169 4.167 4.340 -0.006 0.000 0.206 77 Q C 1.767 177.756 176.000 -0.018 0.000 0.985 77 Q CA 1.502 57.298 55.803 -0.010 0.000 0.863 77 Q CB -0.024 28.707 28.738 -0.012 0.000 0.904 77 Q HN 0.386 nan 8.270 nan 0.000 0.422 78 L N -0.825 120.361 121.223 -0.061 0.000 2.599 78 L HA 0.077 4.414 4.340 -0.006 0.000 0.230 78 L C 1.275 178.139 176.870 -0.010 0.000 1.141 78 L CA 0.534 55.359 54.840 -0.026 0.000 0.877 78 L CB -0.135 41.882 42.059 -0.070 0.000 1.009 78 L HN 0.454 nan 8.230 nan 0.000 0.447 79 G N 0.254 109.052 108.800 -0.003 0.000 2.143 79 G HA2 -0.327 3.629 3.960 -0.006 0.000 0.249 79 G HA3 -0.327 3.629 3.960 -0.006 0.000 0.249 79 G C 0.697 175.585 174.900 -0.019 0.000 0.981 79 G CA 0.533 45.636 45.100 0.004 0.000 0.665 79 G HN 0.302 nan 8.290 nan 0.000 0.528 80 L N -0.397 120.795 121.223 -0.051 0.000 2.095 80 L HA 0.518 4.854 4.340 -0.006 0.000 0.204 80 L C 1.253 178.116 176.870 -0.013 0.000 1.080 80 L CA 1.408 56.189 54.840 -0.098 0.000 0.759 80 L CB 0.010 41.922 42.059 -0.245 0.000 0.914 80 L HN 0.337 nan 8.230 nan 0.000 0.439 81 L N 0.502 121.757 121.223 0.054 0.000 2.334 81 L HA 0.355 4.692 4.340 -0.006 0.000 0.276 81 L C -0.132 176.811 176.870 0.121 0.000 1.014 81 L CA -0.800 54.126 54.840 0.142 0.000 0.815 81 L CB 1.629 43.850 42.059 0.270 0.000 1.268 81 L HN 0.209 nan 8.230 nan 0.000 0.428 82 Q N 1.845 121.714 119.800 0.116 0.000 2.443 82 Q HA 0.522 4.859 4.340 -0.006 0.000 0.232 82 Q C -0.060 176.008 176.000 0.113 0.000 1.026 82 Q CA -0.747 55.109 55.803 0.089 0.000 0.924 82 Q CB 0.695 29.473 28.738 0.067 0.000 1.256 82 Q HN 0.639 nan 8.270 nan 0.000 0.519 83 A N 0.823 123.696 122.820 0.088 0.000 2.507 83 A HA 0.451 4.767 4.320 -0.006 0.000 0.235 83 A C 0.973 178.621 177.584 0.107 0.000 1.070 83 A CA 0.677 52.770 52.037 0.095 0.000 0.768 83 A CB -0.916 18.124 19.000 0.067 0.000 1.011 83 A HN 1.274 nan 8.150 nan 0.000 0.502 84 G N -0.543 108.332 108.800 0.124 0.000 2.525 84 G HA2 -0.168 3.789 3.960 -0.006 0.000 0.248 84 G HA3 -0.168 3.789 3.960 -0.006 0.000 0.248 84 G C 0.274 175.260 174.900 0.143 0.000 1.238 84 G CA -0.178 44.991 45.100 0.115 0.000 0.926 84 G HN 1.596 nan 8.290 nan 0.000 0.574 85 c N 4.051 122.696 118.600 0.076 0.000 2.593 85 c HA 0.576 5.143 4.570 -0.006 0.000 0.409 85 c C -0.644 173.399 174.090 -0.078 0.000 1.304 85 c CA -0.205 56.132 56.329 0.013 0.000 2.007 85 c CB 0.501 43.006 42.510 -0.007 0.000 2.614 85 c HN 0.730 nan 8.230 nan 0.000 0.585 86 P HA 0.247 nan 4.420 nan 0.000 0.272 86 P C -0.129 177.054 177.300 -0.196 0.000 1.240 86 P CA 0.239 63.137 63.100 -0.335 0.000 0.791 86 P CB 0.650 31.823 31.700 -0.877 0.000 0.978 87 T N -3.409 111.075 114.554 -0.117 0.000 2.870 87 T HA 0.542 4.888 4.350 -0.006 0.000 0.277 87 T C 1.348 176.015 174.700 -0.054 0.000 1.000 87 T CA -0.140 61.920 62.100 -0.067 0.000 0.982 87 T CB 0.527 69.377 68.868 -0.030 0.000 1.249 87 T HN 0.302 nan 8.240 nan 0.000 0.589 88 A N 0.152 122.961 122.820 -0.020 0.000 2.125 88 A HA -0.014 4.303 4.320 -0.006 0.000 0.219 88 A C 1.961 179.553 177.584 0.013 0.000 1.156 88 A CA 1.034 53.077 52.037 0.010 0.000 0.671 88 A CB -0.775 18.235 19.000 0.017 0.000 0.794 88 A HN 0.811 nan 8.150 nan 0.000 0.459 89 E N 0.233 120.434 120.200 0.002 0.000 2.435 89 E HA -0.001 4.345 4.350 -0.006 0.000 0.195 89 E C 1.796 178.416 176.600 0.032 0.000 1.029 89 E CA 0.960 57.366 56.400 0.011 0.000 0.865 89 E CB -0.463 29.239 29.700 0.004 0.000 0.833 89 E HN 0.569 nan 8.360 nan 0.000 0.510 90 S N 0.697 116.413 115.700 0.026 0.000 2.356 90 S HA 0.138 4.604 4.470 -0.006 0.000 0.219 90 S C 1.164 175.844 174.600 0.134 0.000 1.036 90 S CA 0.310 58.553 58.200 0.072 0.000 0.965 90 S CB 0.476 63.691 63.200 0.024 0.000 0.864 90 S HN 0.224 nan 8.310 nan 0.000 0.471 91 I N -0.337 120.270 120.570 0.061 0.000 2.827 91 I HA 0.485 4.651 4.170 -0.006 0.000 0.298 91 I C -2.228 173.913 176.117 0.041 0.000 1.235 91 I CA -1.111 60.215 61.300 0.043 0.000 1.021 91 I CB 2.234 40.193 38.000 -0.069 0.000 1.259 91 I HN 0.203 nan 8.210 nan 0.000 0.427 92 Y N 6.544 126.790 120.300 -0.089 0.000 2.373 92 Y HA 0.690 5.236 4.550 -0.006 0.000 0.336 92 Y C -1.666 174.194 175.900 -0.067 0.000 0.979 92 Y CA -0.577 57.487 58.100 -0.058 0.000 1.080 92 Y CB 1.725 40.148 38.460 -0.061 0.000 1.190 92 Y HN 0.241 nan 8.280 nan 0.000 0.446 93 V N 7.237 126.817 119.914 -0.558 0.000 2.448 93 V HA 0.577 4.694 4.120 -0.006 0.000 0.295 93 V C -0.720 175.166 176.094 -0.345 0.000 1.025 93 V CA -0.862 61.234 62.300 -0.340 0.000 0.859 93 V CB 1.610 33.271 31.823 -0.269 0.000 0.988 93 V HN 0.737 nan 8.190 nan 0.000 0.431 94 R N 3.591 124.045 120.500 -0.076 0.000 2.451 94 R HA 0.785 5.121 4.340 -0.006 0.000 0.307 94 R C -0.769 175.632 176.300 0.168 0.000 0.965 94 R CA -0.259 55.900 56.100 0.100 0.000 0.865 94 R CB 1.574 32.036 30.300 0.270 0.000 1.174 94 R HN 0.843 nan 8.270 nan 0.000 0.455 95 A N 2.950 125.862 122.820 0.153 0.000 2.337 95 A HA 0.433 4.750 4.320 -0.006 0.000 0.329 95 A C -0.317 177.337 177.584 0.117 0.000 1.146 95 A CA -0.592 51.467 52.037 0.036 0.000 0.800 95 A CB 1.673 20.649 19.000 -0.041 0.000 1.220 95 A HN 0.758 nan 8.150 nan 0.000 0.472 96 S N 2.352 117.951 115.700 -0.169 0.000 2.558 96 S HA 0.128 4.594 4.470 -0.006 0.000 0.291 96 S C -1.011 173.640 174.600 0.086 0.000 1.306 96 S CA -0.270 57.926 58.200 -0.007 0.000 1.056 96 S CB 0.424 63.454 63.200 -0.283 0.000 0.836 96 S HN 0.540 nan 8.310 nan 0.000 0.504 97 P HA 0.023 nan 4.420 nan 0.000 0.237 97 P C 0.256 177.540 177.300 -0.027 0.000 1.178 97 P CA 0.065 63.221 63.100 0.094 0.000 0.766 97 P CB -0.064 31.770 31.700 0.224 0.000 0.876 98 L N 0.957 122.204 121.223 0.039 0.000 2.516 98 L HA -0.070 4.267 4.340 -0.006 0.000 0.288 98 L C 2.405 179.235 176.870 -0.066 0.000 1.246 98 L CA 0.877 55.724 54.840 0.011 0.000 0.844 98 L CB -0.437 41.678 42.059 0.094 0.000 1.106 98 L HN -0.049 nan 8.230 nan 0.000 0.509 99 Q N 2.695 122.458 119.800 -0.063 0.000 2.077 99 Q HA -0.227 4.109 4.340 -0.006 0.000 0.206 99 Q C 2.041 178.011 176.000 -0.049 0.000 0.989 99 Q CA 2.440 58.199 55.803 -0.075 0.000 0.853 99 Q CB -0.033 28.677 28.738 -0.045 0.000 0.907 99 Q HN 0.755 nan 8.270 nan 0.000 0.418 100 R N -0.324 120.168 120.500 -0.013 0.000 2.115 100 R HA -0.054 4.282 4.340 -0.006 0.000 0.230 100 R C 2.163 178.442 176.300 -0.036 0.000 1.111 100 R CA 1.810 57.911 56.100 0.001 0.000 0.976 100 R CB -0.899 29.415 30.300 0.023 0.000 0.870 100 R HN 0.276 nan 8.270 nan 0.000 0.445 101 T N -1.227 113.287 114.554 -0.067 0.000 2.942 101 T HA 0.087 4.434 4.350 -0.006 0.000 0.265 101 T C 1.930 176.546 174.700 -0.141 0.000 1.062 101 T CA 0.361 62.372 62.100 -0.149 0.000 1.139 101 T CB -0.118 68.587 68.868 -0.272 0.000 0.883 101 T HN 0.238 nan 8.240 nan 0.000 0.468 102 R N 1.427 121.838 120.500 -0.149 0.000 2.073 102 R HA 0.098 4.434 4.340 -0.006 0.000 0.234 102 R C 2.948 179.191 176.300 -0.095 0.000 1.134 102 R CA 1.423 57.421 56.100 -0.171 0.000 0.952 102 R CB -0.718 29.390 30.300 -0.320 0.000 0.850 102 R HN 0.519 nan 8.270 nan 0.000 0.433 103 A N 0.400 123.190 122.820 -0.049 0.000 1.930 103 A HA -0.114 4.202 4.320 -0.006 0.000 0.217 103 A C 2.170 179.738 177.584 -0.027 0.000 1.175 103 A CA 1.685 53.751 52.037 0.047 0.000 0.627 103 A CB -0.620 18.454 19.000 0.124 0.000 0.815 103 A HN 0.251 nan 8.150 nan 0.000 0.443 104 T N 0.313 114.816 114.554 -0.085 0.000 2.708 104 T HA -0.027 4.319 4.350 -0.006 0.000 0.266 104 T C 2.265 176.857 174.700 -0.179 0.000 1.037 104 T CA 1.563 63.569 62.100 -0.158 0.000 1.146 104 T CB -0.471 68.325 68.868 -0.121 0.000 0.865 104 T HN 0.597 nan 8.240 nan 0.000 0.435 105 A N 1.487 124.224 122.820 -0.139 0.000 1.892 105 A HA -0.239 4.077 4.320 -0.006 0.000 0.218 105 A C 2.262 179.772 177.584 -0.124 0.000 1.188 105 A CA 1.864 53.823 52.037 -0.130 0.000 0.631 105 A CB -0.767 18.165 19.000 -0.112 0.000 0.822 105 A HN 0.575 nan 8.150 nan 0.000 0.447 106 Q N -0.923 118.822 119.800 -0.092 0.000 2.124 106 Q HA -0.089 4.247 4.340 -0.006 0.000 0.202 106 Q C 2.389 178.317 176.000 -0.120 0.000 0.977 106 Q CA 1.296 57.077 55.803 -0.038 0.000 0.850 106 Q CB -0.358 28.430 28.738 0.083 0.000 0.901 106 Q HN 0.715 nan 8.270 nan 0.000 0.429 107 A N 0.680 123.267 122.820 -0.388 0.000 1.929 107 A HA -0.116 4.201 4.320 -0.006 0.000 0.216 107 A C 2.041 179.421 177.584 -0.339 0.000 1.176 107 A CA 0.798 52.370 52.037 -0.775 0.000 0.628 107 A CB -0.546 17.642 19.000 -1.352 0.000 0.816 107 A HN 0.260 nan 8.150 nan 0.000 0.444 108 L N 0.030 121.119 121.223 -0.223 0.000 1.989 108 L HA -0.203 4.134 4.340 -0.006 0.000 0.211 108 L C 2.697 179.533 176.870 -0.057 0.000 1.071 108 L CA 1.869 56.644 54.840 -0.110 0.000 0.749 108 L CB -0.603 41.409 42.059 -0.078 0.000 0.890 108 L HN 0.461 nan 8.230 nan 0.000 0.431 109 V N -4.061 115.835 119.914 -0.029 0.000 2.809 109 V HA -0.173 3.943 4.120 -0.006 0.000 0.256 109 V C 2.069 178.248 176.094 0.141 0.000 1.080 109 V CA 1.723 64.095 62.300 0.121 0.000 1.102 109 V CB -0.537 31.370 31.823 0.141 0.000 0.705 109 V HN 0.361 nan 8.190 nan 0.000 0.475 110 D N 1.839 122.275 120.400 0.061 0.000 2.117 110 D HA -0.070 4.566 4.640 -0.006 0.000 0.197 110 D C 2.155 178.490 176.300 0.058 0.000 0.987 110 D CA 2.022 56.075 54.000 0.088 0.000 0.829 110 D CB -0.514 40.361 40.800 0.125 0.000 0.961 110 D HN 0.508 nan 8.370 nan 0.000 0.460 111 G N 0.067 108.866 108.800 -0.002 0.000 2.394 111 G HA2 -0.077 3.880 3.960 -0.006 0.000 0.215 111 G HA3 -0.077 3.880 3.960 -0.006 0.000 0.215 111 G C 1.660 176.517 174.900 -0.073 0.000 1.165 111 G CA 1.049 46.133 45.100 -0.027 0.000 0.784 111 G HN 0.397 nan 8.290 nan 0.000 0.535 112 A N -0.317 122.410 122.820 -0.155 0.000 2.014 112 A HA 0.402 4.718 4.320 -0.006 0.000 0.218 112 A C 0.476 177.619 177.584 -0.734 0.000 1.163 112 A CA 0.453 52.223 52.037 -0.444 0.000 0.652 112 A CB -0.114 18.562 19.000 -0.540 0.000 0.808 112 A HN 0.265 nan 8.150 nan 0.000 0.449 113 F N -0.050 119.953 119.950 0.088 0.000 2.710 113 F HA 0.327 4.850 4.527 -0.006 0.000 0.345 113 F C -2.740 173.090 175.800 0.050 0.000 1.362 113 F CA -3.306 54.736 58.000 0.071 0.000 1.175 113 F CB 0.764 39.800 39.000 0.060 0.000 1.561 113 F HN -0.091 nan 8.300 nan 0.000 0.593 114 P HA 0.131 nan 4.420 nan 0.000 0.261 114 P C 1.049 178.415 177.300 0.111 0.000 1.183 114 P CA 1.093 64.259 63.100 0.109 0.000 0.761 114 P CB 0.735 32.478 31.700 0.071 0.000 0.785 115 G N 2.340 111.197 108.800 0.095 0.000 2.162 115 G HA2 -0.340 3.617 3.960 -0.006 0.000 0.260 115 G HA3 -0.340 3.617 3.960 -0.006 0.000 0.260 115 G C 0.781 175.724 174.900 0.072 0.000 0.976 115 G CA 0.193 45.337 45.100 0.073 0.000 0.655 115 G HN 0.570 nan 8.290 nan 0.000 0.533 116 c N 0.981 119.639 118.600 0.097 0.000 2.697 116 c HA 0.533 5.100 4.570 -0.006 0.000 0.267 116 c C 2.217 176.325 174.090 0.031 0.000 1.278 116 c CA 0.314 56.682 56.329 0.064 0.000 1.708 116 c CB -1.054 41.501 42.510 0.074 0.000 1.860 116 c HN 1.991 nan 8.230 nan 0.000 0.589 117 G N 1.703 110.527 108.800 0.040 0.000 2.356 117 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.296 117 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.296 117 G C -0.003 174.893 174.900 -0.007 0.000 1.022 117 G CA 0.352 45.463 45.100 0.018 0.000 0.961 117 G HN 0.445 nan 8.290 nan 0.000 0.510 118 V N 0.368 120.280 119.914 -0.004 0.000 2.555 118 V HA 0.589 4.706 4.120 -0.006 0.000 0.286 118 V C 1.069 177.119 176.094 -0.074 0.000 1.044 118 V CA -0.041 62.226 62.300 -0.055 0.000 1.026 118 V CB 1.195 32.977 31.823 -0.067 0.000 0.981 118 V HN 1.030 nan 8.190 nan 0.000 0.480 119 A N 6.025 128.774 122.820 -0.119 0.000 2.322 119 A HA 0.801 5.117 4.320 -0.006 0.000 0.269 119 A C -0.336 177.063 177.584 -0.309 0.000 1.094 119 A CA -0.403 51.515 52.037 -0.197 0.000 0.807 119 A CB 0.374 19.233 19.000 -0.236 0.000 1.047 119 A HN 0.921 nan 8.150 nan 0.000 0.487 120 I N -1.505 118.863 120.570 -0.336 0.000 3.023 120 I HA 0.642 4.808 4.170 -0.006 0.000 0.312 120 I C -0.314 175.481 176.117 -0.538 0.000 1.056 120 I CA -0.637 60.451 61.300 -0.352 0.000 1.033 120 I CB 1.629 39.540 38.000 -0.148 0.000 1.233 120 I HN 0.587 nan 8.210 nan 0.000 0.462 121 H N 1.493 120.496 119.070 -0.112 0.000 2.622 121 H HA 0.615 5.167 4.556 -0.006 0.000 0.363 121 H C -1.462 173.931 175.328 0.108 0.000 1.151 121 H CA -0.298 55.704 56.048 -0.077 0.000 1.184 121 H CB 2.002 31.651 29.762 -0.188 0.000 1.643 121 H HN 0.790 nan 8.280 nan 0.000 0.531 122 Y N -1.283 119.085 120.300 0.113 0.000 2.705 122 Y HA 0.669 5.215 4.550 -0.007 0.000 0.332 122 Y C -1.000 174.973 175.900 0.122 0.000 1.221 122 Y CA -1.512 56.657 58.100 0.116 0.000 1.059 122 Y CB 0.444 38.946 38.460 0.071 0.000 1.298 122 Y HN 0.667 nan 8.280 nan 0.000 0.459 123 A N 1.329 124.292 122.820 0.239 0.000 2.371 123 A HA 0.308 4.625 4.320 -0.006 0.000 0.257 123 A C 0.406 178.058 177.584 0.114 0.000 1.089 123 A CA -0.499 51.611 52.037 0.122 0.000 0.794 123 A CB 0.006 19.113 19.000 0.178 0.000 1.029 123 A HN 0.861 nan 8.150 nan 0.000 0.488 124 N N 1.474 120.195 118.700 0.035 0.000 2.381 124 N HA -0.080 4.656 4.740 -0.006 0.000 0.182 124 N C 1.146 176.721 175.510 0.108 0.000 1.025 124 N CA 1.189 54.267 53.050 0.046 0.000 0.888 124 N CB 0.027 38.518 38.487 0.007 0.000 0.965 124 N HN 0.729 nan 8.380 nan 0.000 0.438 125 G N 0.660 109.532 108.800 0.121 0.000 2.666 125 G HA2 0.055 4.012 3.960 -0.006 0.000 0.207 125 G HA3 0.055 4.012 3.960 -0.006 0.000 0.207 125 G C 0.103 175.082 174.900 0.131 0.000 1.481 125 G CA -0.087 45.079 45.100 0.111 0.000 1.071 125 G HN -0.033 nan 8.290 nan 0.000 0.572 126 D N 0.107 120.571 120.400 0.106 0.000 2.369 126 D HA 0.419 5.056 4.640 -0.006 0.000 0.211 126 D C 0.517 176.902 176.300 0.143 0.000 1.077 126 D CA 0.258 54.322 54.000 0.106 0.000 0.842 126 D CB 0.801 41.635 40.800 0.056 0.000 0.947 126 D HN 0.428 nan 8.370 nan 0.000 0.509 127 A N 0.713 123.649 122.820 0.192 0.000 2.375 127 A HA 0.414 4.730 4.320 -0.006 0.000 0.295 127 A C -1.285 176.526 177.584 0.378 0.000 1.066 127 A CA -0.747 51.463 52.037 0.289 0.000 0.722 127 A CB 1.748 20.876 19.000 0.213 0.000 1.206 127 A HN -0.116 nan 8.150 nan 0.000 0.435 128 D N 4.065 124.669 120.400 0.340 0.000 2.308 128 D HA 0.412 5.049 4.640 -0.006 0.000 0.242 128 D C -1.850 174.401 176.300 -0.082 0.000 1.059 128 D CA -1.891 52.208 54.000 0.164 0.000 0.830 128 D CB 2.249 43.197 40.800 0.248 0.000 1.161 128 D HN 0.186 nan 8.370 nan 0.000 0.494 129 P HA -0.047 nan 4.420 nan 0.000 0.228 129 P C 1.560 178.512 177.300 -0.580 0.000 1.151 129 P CA 0.522 62.992 63.100 -1.050 0.000 0.770 129 P CB 0.412 31.369 31.700 -1.238 0.000 0.786 130 L N -3.035 117.834 121.223 -0.590 0.000 2.313 130 L HA -0.023 4.313 4.340 -0.006 0.000 0.214 130 L C 1.853 178.416 176.870 -0.512 0.000 1.119 130 L CA 1.150 55.559 54.840 -0.719 0.000 0.809 130 L CB -0.479 40.835 42.059 -1.241 0.000 0.933 130 L HN -0.084 nan 8.230 nan 0.000 0.449 131 F N -1.709 118.258 119.950 0.027 0.000 2.495 131 F HA 0.157 4.680 4.527 -0.006 0.000 0.272 131 F C 1.171 177.050 175.800 0.131 0.000 0.919 131 F CA -0.501 57.556 58.000 0.096 0.000 1.178 131 F CB -0.189 38.889 39.000 0.130 0.000 1.030 131 F HN -0.224 nan 8.300 nan 0.000 0.777 132 Q N 1.289 121.300 119.800 0.351 0.000 3.207 132 Q HA 0.160 4.496 4.340 -0.006 0.000 0.335 132 Q C 1.191 177.376 176.000 0.308 0.000 1.374 132 Q CA 0.118 56.090 55.803 0.283 0.000 1.023 132 Q CB -0.101 28.812 28.738 0.291 0.000 1.576 132 Q HN 0.409 nan 8.270 nan 0.000 0.515 133 T N -3.442 111.242 114.554 0.217 0.000 3.035 133 T HA -0.138 4.208 4.350 -0.006 0.000 0.268 133 T C 1.049 175.879 174.700 0.218 0.000 1.109 133 T CA 0.922 63.143 62.100 0.202 0.000 1.119 133 T CB 0.013 68.925 68.868 0.074 0.000 0.900 133 T HN 0.422 nan 8.240 nan 0.000 0.503 134 D N 0.860 121.347 120.400 0.145 0.000 2.363 134 D HA -0.033 4.603 4.640 -0.006 0.000 0.226 134 D C 1.397 177.729 176.300 0.053 0.000 1.020 134 D CA 0.251 54.299 54.000 0.081 0.000 0.892 134 D CB -0.145 40.676 40.800 0.036 0.000 0.900 134 D HN 0.220 nan 8.370 nan 0.000 0.531 135 K N -0.146 120.300 120.400 0.076 0.000 2.387 135 K HA 0.184 4.500 4.320 -0.006 0.000 0.198 135 K C -0.444 175.863 176.600 -0.488 0.000 1.022 135 K CA -0.162 56.004 56.287 -0.201 0.000 1.128 135 K CB 0.154 32.472 32.500 -0.304 0.000 0.853 135 K HN 0.173 nan 8.250 nan 0.000 0.523 136 F N -0.879 119.068 119.950 -0.004 0.000 2.563 136 F HA 0.350 4.876 4.527 -0.001 0.000 0.316 136 F C 1.259 177.053 175.800 -0.010 0.000 1.076 136 F CA -0.918 57.077 58.000 -0.008 0.000 0.921 136 F CB 1.510 40.502 39.000 -0.015 0.000 1.209 136 F HN -0.186 nan 8.300 nan 0.000 0.462 137 A N 1.838 124.737 122.820 0.133 0.000 1.873 137 A HA 0.055 4.372 4.320 -0.006 0.000 0.215 137 A C 2.148 179.777 177.584 0.074 0.000 1.186 137 A CA 1.730 53.809 52.037 0.070 0.000 0.616 137 A CB -1.141 17.886 19.000 0.045 0.000 0.823 137 A HN 0.867 nan 8.150 nan 0.000 0.442 138 A N -0.503 122.368 122.820 0.085 0.000 2.125 138 A HA -0.002 4.314 4.320 -0.006 0.000 0.219 138 A C 1.859 179.463 177.584 0.033 0.000 1.156 138 A CA 2.080 54.145 52.037 0.048 0.000 0.671 138 A CB -0.866 18.153 19.000 0.031 0.000 0.794 138 A HN 0.862 nan 8.150 nan 0.000 0.459 139 T N -3.426 111.164 114.554 0.061 0.000 3.252 139 T HA 0.409 4.756 4.350 -0.006 0.000 0.286 139 T C 0.138 174.858 174.700 0.032 0.000 1.013 139 T CA -0.400 61.717 62.100 0.029 0.000 0.914 139 T CB -0.004 68.878 68.868 0.022 0.000 1.131 139 T HN 0.394 nan 8.240 nan 0.000 0.529 140 Q N 2.297 122.119 119.800 0.036 0.000 2.214 140 Q HA 0.508 4.844 4.340 -0.006 0.000 0.251 140 Q C 0.072 176.082 176.000 0.016 0.000 0.936 140 Q CA -0.661 55.160 55.803 0.030 0.000 0.894 140 Q CB 1.389 30.149 28.738 0.037 0.000 1.252 140 Q HN 0.556 nan 8.270 nan 0.000 0.448 141 T N -1.476 113.094 114.554 0.027 0.000 2.899 141 T HA 0.137 4.483 4.350 -0.006 0.000 0.295 141 T C -0.321 174.473 174.700 0.157 0.000 1.033 141 T CA -0.890 61.273 62.100 0.106 0.000 1.084 141 T CB 0.844 69.808 68.868 0.159 0.000 0.979 141 T HN 0.560 nan 8.240 nan 0.000 0.532 142 D N 2.175 122.730 120.400 0.259 0.000 2.295 142 D HA 0.321 4.958 4.640 -0.006 0.000 0.248 142 D C -1.561 174.790 176.300 0.086 0.000 1.154 142 D CA -2.205 51.876 54.000 0.135 0.000 0.857 142 D CB 1.177 42.042 40.800 0.107 0.000 1.117 142 D HN 0.116 nan 8.370 nan 0.000 0.468 143 P HA -0.300 nan 4.420 nan 0.000 0.219 143 P C 0.945 178.238 177.300 -0.012 0.000 1.161 143 P CA 2.274 65.385 63.100 0.019 0.000 0.909 143 P CB 0.100 31.804 31.700 0.007 0.000 0.793 144 A N -0.482 122.321 122.820 -0.029 0.000 1.858 144 A HA -0.229 4.087 4.320 -0.006 0.000 0.216 144 A C 2.229 179.745 177.584 -0.115 0.000 1.190 144 A CA 1.680 53.682 52.037 -0.058 0.000 0.617 144 A CB -1.025 17.945 19.000 -0.050 0.000 0.827 144 A HN 0.024 nan 8.150 nan 0.000 0.443 145 R N -0.393 119.996 120.500 -0.184 0.000 2.105 145 R HA -0.200 4.137 4.340 -0.006 0.000 0.239 145 R C 2.323 178.337 176.300 -0.476 0.000 1.135 145 R CA 1.813 57.661 56.100 -0.420 0.000 0.967 145 R CB -0.791 29.082 30.300 -0.711 0.000 0.861 145 R HN 0.822 nan 8.270 nan 0.000 0.442 146 Q N 1.006 120.678 119.800 -0.214 0.000 2.046 146 Q HA -0.132 4.205 4.340 -0.006 0.000 0.200 146 Q C 2.039 178.021 176.000 -0.030 0.000 0.975 146 Q CA 1.217 57.020 55.803 -0.001 0.000 0.836 146 Q CB -0.345 28.479 28.738 0.143 0.000 0.896 146 Q HN 0.192 nan 8.270 nan 0.000 0.428 147 L N 0.389 121.586 121.223 -0.043 0.000 2.042 147 L HA -0.096 4.241 4.340 -0.006 0.000 0.210 147 L C 2.176 179.015 176.870 -0.052 0.000 1.076 147 L CA 2.367 57.184 54.840 -0.039 0.000 0.749 147 L CB -1.064 40.974 42.059 -0.035 0.000 0.893 147 L HN 0.352 nan 8.230 nan 0.000 0.432 148 A N -1.069 121.699 122.820 -0.087 0.000 1.929 148 A HA 0.063 4.379 4.320 -0.006 0.000 0.216 148 A C 2.396 179.938 177.584 -0.069 0.000 1.176 148 A CA 1.394 53.383 52.037 -0.079 0.000 0.628 148 A CB -0.908 18.032 19.000 -0.101 0.000 0.816 148 A HN 0.536 nan 8.150 nan 0.000 0.444 149 A N -0.507 122.259 122.820 -0.090 0.000 1.897 149 A HA 0.086 4.403 4.320 -0.006 0.000 0.215 149 A C 2.201 179.783 177.584 -0.004 0.000 1.181 149 A CA 1.562 53.573 52.037 -0.043 0.000 0.620 149 A CB -0.848 18.138 19.000 -0.023 0.000 0.821 149 A HN 0.317 nan 8.150 nan 0.000 0.443 150 V N 0.392 120.306 119.914 -0.001 0.000 2.261 150 V HA -0.290 3.826 4.120 -0.006 0.000 0.246 150 V C 2.444 178.536 176.094 -0.004 0.000 1.047 150 V CA 2.364 64.664 62.300 -0.001 0.000 1.015 150 V CB -0.741 31.077 31.823 -0.009 0.000 0.642 150 V HN 0.524 nan 8.190 nan 0.000 0.446 151 K N -0.226 120.169 120.400 -0.009 0.000 2.113 151 K HA -0.275 4.041 4.320 -0.006 0.000 0.208 151 K C 2.231 178.833 176.600 0.002 0.000 1.047 151 K CA 2.030 58.315 56.287 -0.003 0.000 0.928 151 K CB -0.172 32.322 32.500 -0.009 0.000 0.716 151 K HN 0.684 nan 8.250 nan 0.000 0.446 152 E N 1.117 121.314 120.200 -0.004 0.000 2.122 152 E HA -0.177 4.170 4.350 -0.006 0.000 0.190 152 E C 1.948 178.553 176.600 0.008 0.000 0.977 152 E CA 0.893 57.292 56.400 -0.000 0.000 0.820 152 E CB 0.133 29.828 29.700 -0.009 0.000 0.770 152 E HN 0.120 nan 8.360 nan 0.000 0.462 153 K N 0.335 120.741 120.400 0.010 0.000 2.103 153 K HA -0.047 4.269 4.320 -0.006 0.000 0.204 153 K C 2.073 178.686 176.600 0.022 0.000 1.052 153 K CA 1.025 57.321 56.287 0.016 0.000 0.945 153 K CB -0.133 32.376 32.500 0.015 0.000 0.722 153 K HN 0.170 nan 8.250 nan 0.000 0.443 154 A N 0.774 123.608 122.820 0.022 0.000 1.902 154 A HA 0.029 4.346 4.320 -0.006 0.000 0.217 154 A C 1.544 179.155 177.584 0.046 0.000 1.181 154 A CA 1.883 53.943 52.037 0.038 0.000 0.623 154 A CB -1.288 17.735 19.000 0.038 0.000 0.818 154 A HN 0.617 nan 8.150 nan 0.000 0.443 155 G N -0.470 108.350 108.800 0.034 0.000 2.583 155 G HA2 -0.344 3.613 3.960 -0.006 0.000 0.292 155 G HA3 -0.344 3.613 3.960 -0.006 0.000 0.292 155 G C -0.023 174.900 174.900 0.039 0.000 1.203 155 G CA 0.547 45.666 45.100 0.031 0.000 0.987 155 G HN 0.894 nan 8.290 nan 0.000 0.554 156 D N 1.318 121.740 120.400 0.038 0.000 2.393 156 D HA 0.444 5.080 4.640 -0.006 0.000 0.232 156 D C 1.739 178.073 176.300 0.056 0.000 1.192 156 D CA -0.145 53.877 54.000 0.036 0.000 0.882 156 D CB 0.361 41.174 40.800 0.021 0.000 1.038 156 D HN 0.369 nan 8.370 nan 0.000 0.499 157 L N 3.264 124.535 121.223 0.079 0.000 2.141 157 L HA -0.073 4.264 4.340 -0.006 0.000 0.209 157 L C 2.345 179.260 176.870 0.075 0.000 1.094 157 L CA 1.004 55.931 54.840 0.144 0.000 0.763 157 L CB -0.188 41.991 42.059 0.201 0.000 0.908 157 L HN 0.502 nan 8.230 nan 0.000 0.437 158 A N -0.505 122.317 122.820 0.003 0.000 1.972 158 A HA -0.284 4.032 4.320 -0.006 0.000 0.219 158 A C 2.229 179.752 177.584 -0.102 0.000 1.169 158 A CA 1.832 53.818 52.037 -0.086 0.000 0.635 158 A CB -0.456 18.509 19.000 -0.058 0.000 0.810 158 A HN 0.498 nan 8.150 nan 0.000 0.446 159 Q N -0.710 119.066 119.800 -0.041 0.000 2.172 159 Q HA -0.078 4.259 4.340 -0.006 0.000 0.200 159 Q C 2.208 178.192 176.000 -0.026 0.000 0.964 159 Q CA 1.012 56.795 55.803 -0.033 0.000 0.855 159 Q CB -0.054 28.681 28.738 -0.005 0.000 0.918 159 Q HN 0.652 nan 8.270 nan 0.000 0.444 160 R N -0.205 120.305 120.500 0.015 0.000 2.075 160 R HA -0.066 4.270 4.340 -0.006 0.000 0.232 160 R C 2.444 178.733 176.300 -0.017 0.000 1.126 160 R CA 1.277 57.428 56.100 0.085 0.000 0.963 160 R CB -0.162 30.276 30.300 0.230 0.000 0.858 160 R HN 0.181 nan 8.270 nan 0.000 0.435 161 R N 0.466 120.761 120.500 -0.341 0.000 2.075 161 R HA -0.175 4.162 4.340 -0.006 0.000 0.232 161 R C 2.199 178.252 176.300 -0.412 0.000 1.126 161 R CA 1.536 57.098 56.100 -0.896 0.000 0.963 161 R CB -0.005 29.503 30.300 -1.320 0.000 0.858 161 R HN 0.049 nan 8.270 nan 0.000 0.435 162 Q N 0.484 120.136 119.800 -0.247 0.000 2.050 162 Q HA -0.078 4.259 4.340 -0.006 0.000 0.202 162 Q C 1.784 177.737 176.000 -0.079 0.000 0.980 162 Q CA 2.315 58.034 55.803 -0.140 0.000 0.840 162 Q CB -0.421 28.260 28.738 -0.095 0.000 0.898 162 Q HN 0.406 nan 8.270 nan 0.000 0.424 163 A N -0.377 122.415 122.820 -0.047 0.000 2.019 163 A HA -0.083 4.234 4.320 -0.006 0.000 0.219 163 A C 1.863 179.459 177.584 0.021 0.000 1.164 163 A CA 1.209 53.245 52.037 -0.001 0.000 0.644 163 A CB -0.489 18.525 19.000 0.023 0.000 0.805 163 A HN 0.424 nan 8.150 nan 0.000 0.449 164 L N -0.933 120.306 121.223 0.028 0.000 2.592 164 L HA 0.116 4.452 4.340 -0.006 0.000 0.227 164 L C 2.606 179.514 176.870 0.065 0.000 1.127 164 L CA 0.302 55.193 54.840 0.086 0.000 0.884 164 L CB -0.192 41.993 42.059 0.210 0.000 1.065 164 L HN 0.400 nan 8.230 nan 0.000 0.457 165 A N 1.380 124.202 122.820 0.003 0.000 1.927 165 A HA -0.174 4.142 4.320 -0.006 0.000 0.220 165 A C -0.179 177.430 177.584 0.041 0.000 1.185 165 A CA 1.891 53.931 52.037 0.006 0.000 0.639 165 A CB -1.604 17.380 19.000 -0.026 0.000 0.820 165 A HN 0.288 nan 8.150 nan 0.000 0.451 166 P HA -0.061 nan 4.420 nan 0.000 0.217 166 P C 1.481 178.817 177.300 0.059 0.000 1.150 166 P CA 1.667 64.790 63.100 0.038 0.000 0.832 166 P CB -0.216 31.502 31.700 0.029 0.000 0.787 167 T N -0.230 114.373 114.554 0.082 0.000 2.737 167 T HA -0.074 4.273 4.350 -0.006 0.000 0.265 167 T C 1.746 176.540 174.700 0.157 0.000 1.038 167 T CA 1.005 63.170 62.100 0.110 0.000 1.144 167 T CB -0.927 68.013 68.868 0.120 0.000 0.866 167 T HN 0.054 nan 8.240 nan 0.000 0.434 168 I N 1.229 121.914 120.570 0.192 0.000 2.185 168 I HA -0.268 3.899 4.170 -0.006 0.000 0.246 168 I C 2.784 179.025 176.117 0.207 0.000 1.088 168 I CA 1.356 62.822 61.300 0.276 0.000 1.347 168 I CB -0.427 37.742 38.000 0.281 0.000 1.041 168 I HN 0.214 nan 8.210 nan 0.000 0.415 169 Q N 1.309 121.172 119.800 0.104 0.000 2.046 169 Q HA -0.115 4.221 4.340 -0.006 0.000 0.200 169 Q C 2.128 178.134 176.000 0.010 0.000 0.975 169 Q CA 1.678 57.496 55.803 0.025 0.000 0.836 169 Q CB -0.408 28.338 28.738 0.013 0.000 0.896 169 Q HN 0.499 nan 8.270 nan 0.000 0.428 170 L N -0.164 121.087 121.223 0.047 0.000 2.083 170 L HA -0.177 4.159 4.340 -0.006 0.000 0.209 170 L C 2.242 179.153 176.870 0.069 0.000 1.083 170 L CA 0.782 55.648 54.840 0.044 0.000 0.752 170 L CB -0.659 41.430 42.059 0.050 0.000 0.899 170 L HN 0.274 nan 8.230 nan 0.000 0.433 171 L N 0.362 121.666 121.223 0.136 0.000 2.017 171 L HA -0.230 4.107 4.340 -0.006 0.000 0.208 171 L C 2.606 179.544 176.870 0.112 0.000 1.073 171 L CA 1.857 56.829 54.840 0.220 0.000 0.745 171 L CB -0.648 41.640 42.059 0.381 0.000 0.894 171 L HN 0.168 nan 8.230 nan 0.000 0.432 172 K N -0.776 119.531 120.400 -0.155 0.000 2.020 172 K HA -0.276 4.041 4.320 -0.006 0.000 0.212 172 K C 2.100 178.518 176.600 -0.303 0.000 1.050 172 K CA 2.228 58.107 56.287 -0.680 0.000 0.929 172 K CB -0.248 31.735 32.500 -0.862 0.000 0.714 172 K HN 0.498 nan 8.250 nan 0.000 0.443 173 Q N -0.622 119.086 119.800 -0.153 0.000 2.291 173 Q HA -0.094 4.243 4.340 -0.006 0.000 0.206 173 Q C 1.874 177.856 176.000 -0.031 0.000 0.976 173 Q CA 1.274 57.026 55.803 -0.085 0.000 0.875 173 Q CB 0.019 28.730 28.738 -0.044 0.000 0.927 173 Q HN 0.464 nan 8.270 nan 0.000 0.450 174 A N 0.046 122.875 122.820 0.015 0.000 1.935 174 A HA -0.033 4.284 4.320 -0.006 0.000 0.214 174 A C 1.972 179.631 177.584 0.125 0.000 1.178 174 A CA 1.242 53.328 52.037 0.081 0.000 0.640 174 A CB 0.053 19.123 19.000 0.116 0.000 0.825 174 A HN 0.299 nan 8.150 nan 0.000 0.447 175 V N -4.868 115.110 119.914 0.107 0.000 3.604 175 V HA 0.255 4.372 4.120 -0.006 0.000 0.277 175 V C 0.485 176.545 176.094 -0.056 0.000 1.399 175 V CA -0.465 61.923 62.300 0.147 0.000 1.034 175 V CB -0.908 31.170 31.823 0.425 0.000 0.824 175 V HN 0.316 nan 8.190 nan 0.000 0.439 176 c N 3.397 121.927 118.600 -0.116 0.000 2.369 176 c HA 0.546 5.112 4.570 -0.006 0.000 0.358 176 c C 0.625 174.585 174.090 -0.217 0.000 1.274 176 c CA -0.686 55.552 56.329 -0.152 0.000 1.935 176 c CB 0.271 42.663 42.510 -0.197 0.000 2.431 176 c HN 0.707 nan 8.230 nan 0.000 0.545 177 Q N 2.592 122.241 119.800 -0.251 0.000 2.364 177 Q HA 0.459 4.795 4.340 -0.006 0.000 0.267 177 Q C 0.094 176.005 176.000 -0.149 0.000 0.999 177 Q CA -0.277 55.379 55.803 -0.245 0.000 0.886 177 Q CB 0.360 28.937 28.738 -0.267 0.000 1.243 177 Q HN 0.814 nan 8.270 nan 0.000 0.415 178 A N 2.697 125.441 122.820 -0.127 0.000 2.545 178 A HA 0.038 4.354 4.320 -0.006 0.000 0.253 178 A C 0.123 177.665 177.584 -0.071 0.000 1.074 178 A CA 0.527 52.511 52.037 -0.088 0.000 0.760 178 A CB -0.542 18.414 19.000 -0.072 0.000 1.005 178 A HN 1.006 nan 8.150 nan 0.000 0.506 179 D N -0.925 119.441 120.400 -0.057 0.000 2.554 179 D HA -0.170 4.466 4.640 -0.006 0.000 0.178 179 D C 0.382 176.661 176.300 -0.035 0.000 1.054 179 D CA 2.345 56.321 54.000 -0.041 0.000 1.052 179 D CB -0.783 39.996 40.800 -0.035 0.000 1.112 179 D HN 0.712 nan 8.370 nan 0.000 0.448 180 K N 1.304 121.676 120.400 -0.046 0.000 2.295 180 K HA 0.329 4.646 4.320 -0.006 0.000 0.270 180 K C -2.179 174.414 176.600 -0.012 0.000 1.011 180 K CA -1.183 55.086 56.287 -0.031 0.000 0.953 180 K CB 0.679 33.152 32.500 -0.045 0.000 0.956 180 K HN 0.004 nan 8.250 nan 0.000 0.477 181 P HA 0.205 nan 4.420 nan 0.000 0.277 181 P C -0.848 176.489 177.300 0.063 0.000 1.271 181 P CA -0.566 62.552 63.100 0.031 0.000 0.795 181 P CB 0.850 32.571 31.700 0.035 0.000 1.101 182 c N 1.900 120.566 118.600 0.110 0.000 3.233 182 c HA 0.264 4.830 4.570 -0.006 0.000 0.299 182 c C -1.266 172.983 174.090 0.265 0.000 1.060 182 c CA -1.237 55.218 56.329 0.211 0.000 1.382 182 c CB 0.217 42.870 42.510 0.238 0.000 1.828 182 c HN 0.493 nan 8.230 nan 0.000 0.530 183 P HA -0.088 nan 4.420 nan 0.000 0.216 183 P C 1.604 178.967 177.300 0.106 0.000 1.153 183 P CA 1.107 64.279 63.100 0.119 0.000 0.848 183 P CB 0.296 32.040 31.700 0.074 0.000 0.787 184 I N -0.593 120.001 120.570 0.041 0.000 2.229 184 I HA -0.262 3.905 4.170 -0.006 0.000 0.250 184 I C 1.848 177.863 176.117 -0.169 0.000 1.096 184 I CA 1.609 62.839 61.300 -0.117 0.000 1.358 184 I CB -0.773 37.059 38.000 -0.280 0.000 1.047 184 I HN -0.242 nan 8.210 nan 0.000 0.422 185 F N 0.044 120.065 119.950 0.118 0.000 2.771 185 F HA -0.082 4.441 4.527 -0.005 0.000 0.299 185 F C 1.924 177.775 175.800 0.085 0.000 1.177 185 F CA 0.537 58.608 58.000 0.118 0.000 1.450 185 F CB -0.419 38.636 39.000 0.093 0.000 1.114 185 F HN 0.153 nan 8.300 nan 0.000 0.587 186 D N -1.088 119.421 120.400 0.181 0.000 2.525 186 D HA -0.013 4.623 4.640 -0.006 0.000 0.248 186 D C 1.187 177.537 176.300 0.083 0.000 1.000 186 D CA 0.837 54.909 54.000 0.120 0.000 0.923 186 D CB -0.526 40.338 40.800 0.107 0.000 1.101 186 D HN 0.099 nan 8.370 nan 0.000 0.493 187 T N 1.684 116.291 114.554 0.087 0.000 2.933 187 T HA 0.164 4.510 4.350 -0.006 0.000 0.306 187 T C -2.514 172.263 174.700 0.130 0.000 1.045 187 T CA -1.003 61.153 62.100 0.093 0.000 1.143 187 T CB 1.072 69.993 68.868 0.089 0.000 1.003 187 T HN -0.187 nan 8.240 nan 0.000 0.540 188 P HA 0.361 nan 4.420 nan 0.000 0.278 188 P C -0.821 176.648 177.300 0.283 0.000 1.266 188 P CA -0.848 62.300 63.100 0.079 0.000 0.807 188 P CB 0.433 32.142 31.700 0.015 0.000 1.094 189 W N 1.734 123.031 121.300 -0.005 0.000 2.332 189 W HA 0.393 5.050 4.660 -0.005 0.000 0.306 189 W C 0.552 177.065 176.519 -0.010 0.000 1.149 189 W CA -0.063 57.276 57.345 -0.010 0.000 1.271 189 W CB -0.216 29.240 29.460 -0.007 0.000 1.243 189 W HN 0.183 nan 8.180 nan 0.000 0.459 190 R N 1.497 122.099 120.500 0.170 0.000 2.854 190 R HA 0.628 4.964 4.340 -0.006 0.000 0.271 190 R C -0.907 175.414 176.300 0.035 0.000 0.994 190 R CA -1.317 54.837 56.100 0.090 0.000 0.945 190 R CB 1.979 32.316 30.300 0.061 0.000 1.194 190 R HN 0.005 nan 8.270 nan 0.000 0.476 191 V N 1.838 121.764 119.914 0.021 0.000 2.555 191 V HA 0.151 4.267 4.120 -0.006 0.000 0.286 191 V C 0.290 176.378 176.094 -0.010 0.000 1.044 191 V CA 0.171 62.468 62.300 -0.006 0.000 1.026 191 V CB 0.771 32.591 31.823 -0.005 0.000 0.981 191 V HN 0.691 nan 8.190 nan 0.000 0.480 192 E N 3.048 123.233 120.200 -0.025 0.000 2.312 192 E HA 0.587 4.933 4.350 -0.006 0.000 0.267 192 E C -1.023 175.561 176.600 -0.027 0.000 0.894 192 E CA -0.787 55.599 56.400 -0.023 0.000 0.773 192 E CB 2.794 32.477 29.700 -0.027 0.000 1.241 192 E HN 0.696 nan 8.360 nan 0.000 0.432 193 Q N 1.842 121.629 119.800 -0.022 0.000 2.269 193 Q HA 0.268 4.604 4.340 -0.006 0.000 0.263 193 Q C -1.057 174.931 176.000 -0.021 0.000 0.983 193 Q CA -0.486 55.304 55.803 -0.022 0.000 0.777 193 Q CB 1.582 30.310 28.738 -0.017 0.000 1.273 193 Q HN 0.652 nan 8.270 nan 0.000 0.440 194 S N 2.471 118.157 115.700 -0.024 0.000 2.608 194 S HA 0.122 4.589 4.470 -0.006 0.000 0.261 194 S C 0.929 175.518 174.600 -0.018 0.000 1.314 194 S CA -0.230 57.956 58.200 -0.023 0.000 0.992 194 S CB 1.274 64.458 63.200 -0.028 0.000 0.935 194 S HN 0.798 nan 8.310 nan 0.000 0.564 195 K N 1.137 121.526 120.400 -0.017 0.000 2.211 195 K HA -0.100 4.216 4.320 -0.006 0.000 0.204 195 K C 2.042 178.633 176.600 -0.014 0.000 1.047 195 K CA 1.756 58.034 56.287 -0.015 0.000 0.935 195 K CB -0.723 31.768 32.500 -0.015 0.000 0.728 195 K HN 0.765 nan 8.250 nan 0.000 0.452 196 S N -1.389 114.301 115.700 -0.017 0.000 2.607 196 S HA 0.125 4.592 4.470 -0.006 0.000 0.224 196 S C 1.400 175.994 174.600 -0.010 0.000 0.969 196 S CA 0.425 58.615 58.200 -0.016 0.000 0.927 196 S CB -0.227 62.961 63.200 -0.020 0.000 0.772 196 S HN 0.537 nan 8.310 nan 0.000 0.533 197 G N 0.994 109.788 108.800 -0.009 0.000 2.176 197 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.253 197 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.253 197 G C -0.038 174.859 174.900 -0.005 0.000 0.979 197 G CA 0.095 45.194 45.100 -0.003 0.000 0.641 197 G HN 0.593 nan 8.290 nan 0.000 0.530 198 K N 1.908 122.298 120.400 -0.016 0.000 2.412 198 K HA 0.410 4.726 4.320 -0.006 0.000 0.281 198 K C 0.874 177.456 176.600 -0.031 0.000 1.027 198 K CA 0.833 57.104 56.287 -0.025 0.000 0.989 198 K CB 0.549 33.026 32.500 -0.037 0.000 0.935 198 K HN 0.433 nan 8.250 nan 0.000 0.475 199 T N -0.448 114.085 114.554 -0.034 0.000 2.925 199 T HA 0.577 4.923 4.350 -0.006 0.000 0.285 199 T C 0.034 174.696 174.700 -0.064 0.000 1.021 199 T CA -0.762 61.313 62.100 -0.040 0.000 1.042 199 T CB 1.646 70.497 68.868 -0.028 0.000 1.037 199 T HN 0.657 nan 8.240 nan 0.000 0.481 200 T N -0.614 113.897 114.554 -0.072 0.000 2.792 200 T HA 0.623 4.970 4.350 -0.006 0.000 0.303 200 T C -1.201 173.434 174.700 -0.108 0.000 1.310 200 T CA -1.072 60.967 62.100 -0.101 0.000 1.007 200 T CB 1.270 70.078 68.868 -0.101 0.000 1.335 200 T HN 0.632 nan 8.240 nan 0.000 0.504 201 I N 2.820 123.293 120.570 -0.161 0.000 2.382 201 I HA 0.342 4.508 4.170 -0.006 0.000 0.286 201 I C 0.982 176.957 176.117 -0.236 0.000 1.002 201 I CA -0.643 60.543 61.300 -0.190 0.000 1.135 201 I CB 1.080 38.912 38.000 -0.280 0.000 1.288 201 I HN 1.020 nan 8.210 nan 0.000 0.448 202 S N 3.969 119.590 115.700 -0.131 0.000 2.558 202 S HA 0.331 4.797 4.470 -0.006 0.000 0.291 202 S C 1.308 175.806 174.600 -0.170 0.000 1.306 202 S CA 0.330 58.473 58.200 -0.094 0.000 1.056 202 S CB 1.022 64.225 63.200 0.005 0.000 0.836 202 S HN 1.244 nan 8.310 nan 0.000 0.504 203 G N 2.319 111.030 108.800 -0.147 0.000 3.548 203 G HA2 -0.367 3.589 3.960 -0.006 0.000 0.224 203 G HA3 -0.367 3.589 3.960 -0.006 0.000 0.224 203 G C 0.670 175.352 174.900 -0.364 0.000 1.351 203 G CA 0.625 45.647 45.100 -0.131 0.000 0.905 203 G HN 1.201 nan 8.290 nan 0.000 0.561 204 L N 1.679 122.368 121.223 -0.891 0.000 1.976 204 L HA 0.123 4.459 4.340 -0.006 0.000 0.209 204 L C 2.886 179.485 176.870 -0.452 0.000 1.071 204 L CA 3.416 57.677 54.840 -0.964 0.000 0.746 204 L CB -0.999 40.175 42.059 -1.475 0.000 0.890 204 L HN 0.450 nan 8.230 nan 0.000 0.432 205 S N -0.654 114.829 115.700 -0.361 0.000 2.359 205 S HA -0.228 4.238 4.470 -0.006 0.000 0.223 205 S C 1.978 176.479 174.600 -0.165 0.000 1.039 205 S CA 1.753 59.819 58.200 -0.224 0.000 1.042 205 S CB -0.848 62.238 63.200 -0.189 0.000 0.915 205 S HN 0.378 nan 8.310 nan 0.000 0.439 206 V N 1.844 121.659 119.914 -0.166 0.000 2.392 206 V HA -0.215 3.902 4.120 -0.006 0.000 0.249 206 V C 2.247 178.275 176.094 -0.112 0.000 1.059 206 V CA 1.776 63.995 62.300 -0.134 0.000 1.051 206 V CB -0.677 31.067 31.823 -0.132 0.000 0.658 206 V HN 0.448 nan 8.190 nan 0.000 0.455 207 M N -0.440 119.083 119.600 -0.129 0.000 2.117 207 M HA -0.144 4.333 4.480 -0.006 0.000 0.262 207 M C 2.341 178.647 176.300 0.010 0.000 1.065 207 M CA 2.026 57.293 55.300 -0.054 0.000 1.114 207 M CB -0.470 32.100 32.600 -0.050 0.000 1.361 207 M HN 0.409 nan 8.290 nan 0.000 0.408 208 A N 0.709 123.509 122.820 -0.034 0.000 1.902 208 A HA -0.194 4.122 4.320 -0.006 0.000 0.217 208 A C 1.698 179.301 177.584 0.033 0.000 1.181 208 A CA 2.102 54.149 52.037 0.017 0.000 0.623 208 A CB -1.169 17.834 19.000 0.004 0.000 0.818 208 A HN 0.628 nan 8.150 nan 0.000 0.443 209 N N -0.711 117.979 118.700 -0.017 0.000 2.149 209 N HA -0.151 4.585 4.740 -0.006 0.000 0.188 209 N C 1.821 177.316 175.510 -0.025 0.000 1.019 209 N CA 1.584 54.614 53.050 -0.034 0.000 0.857 209 N CB -0.260 38.171 38.487 -0.094 0.000 0.997 209 N HN 0.493 nan 8.380 nan 0.000 0.426 210 M N 0.115 119.718 119.600 0.006 0.000 2.132 210 M HA -0.103 4.374 4.480 -0.006 0.000 0.263 210 M C 2.054 178.489 176.300 0.226 0.000 1.065 210 M CA 1.061 56.415 55.300 0.090 0.000 1.122 210 M CB 0.017 32.764 32.600 0.244 0.000 1.365 210 M HN 0.016 nan 8.290 nan 0.000 0.411 211 V N 0.015 120.040 119.914 0.184 0.000 2.379 211 V HA -0.216 3.900 4.120 -0.006 0.000 0.245 211 V C 2.223 178.426 176.094 0.182 0.000 1.044 211 V CA 1.934 64.352 62.300 0.197 0.000 1.036 211 V CB -0.596 31.321 31.823 0.156 0.000 0.664 211 V HN 0.412 nan 8.190 nan 0.000 0.453 212 E N 0.541 120.824 120.200 0.140 0.000 2.130 212 E HA -0.218 4.128 4.350 -0.006 0.000 0.196 212 E C 2.134 178.840 176.600 0.176 0.000 0.998 212 E CA 2.257 58.738 56.400 0.135 0.000 0.806 212 E CB -0.461 29.298 29.700 0.098 0.000 0.738 212 E HN 0.591 nan 8.360 nan 0.000 0.459 213 T N 0.318 114.985 114.554 0.189 0.000 2.896 213 T HA 0.009 4.356 4.350 -0.006 0.000 0.263 213 T C 1.827 176.772 174.700 0.408 0.000 1.050 213 T CA 0.932 63.188 62.100 0.260 0.000 1.140 213 T CB -0.151 68.823 68.868 0.176 0.000 0.877 213 T HN 0.113 nan 8.240 nan 0.000 0.457 214 L N 0.828 122.293 121.223 0.403 0.000 2.046 214 L HA -0.060 4.277 4.340 -0.006 0.000 0.208 214 L C 2.993 180.055 176.870 0.319 0.000 1.077 214 L CA 1.093 56.147 54.840 0.357 0.000 0.747 214 L CB -0.485 41.762 42.059 0.313 0.000 0.896 214 L HN 0.119 nan 8.230 nan 0.000 0.432 215 R N 1.150 121.819 120.500 0.281 0.000 2.083 215 R HA -0.176 4.161 4.340 -0.006 0.000 0.237 215 R C 2.208 178.712 176.300 0.339 0.000 1.137 215 R CA 1.746 58.017 56.100 0.287 0.000 0.951 215 R CB -0.693 29.749 30.300 0.235 0.000 0.851 215 R HN 0.344 nan 8.270 nan 0.000 0.434 216 L N -0.133 121.287 121.223 0.328 0.000 2.079 216 L HA -0.122 4.214 4.340 -0.006 0.000 0.210 216 L C 2.655 179.779 176.870 0.423 0.000 1.081 216 L CA 1.593 56.663 54.840 0.384 0.000 0.752 216 L CB -0.811 41.479 42.059 0.384 0.000 0.896 216 L HN 0.401 nan 8.230 nan 0.000 0.433 217 G N -0.980 108.056 108.800 0.395 0.000 2.402 217 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.216 217 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.216 217 G C 1.372 176.242 174.900 -0.051 0.000 1.162 217 G CA 0.220 45.348 45.100 0.047 0.000 0.777 217 G HN 0.454 nan 8.290 nan 0.000 0.539 218 W N 1.902 123.195 121.300 -0.011 0.000 2.315 218 W HA -0.201 4.455 4.660 -0.006 0.000 0.323 218 W C 2.450 178.947 176.519 -0.036 0.000 1.233 218 W CA 2.065 59.393 57.345 -0.028 0.000 1.267 218 W CB -0.652 28.826 29.460 0.029 0.000 1.160 218 W HN 0.301 nan 8.180 nan 0.000 0.474 219 S N 0.443 116.281 115.700 0.230 0.000 2.387 219 S HA -0.304 4.162 4.470 -0.006 0.000 0.230 219 S C 1.398 175.978 174.600 -0.033 0.000 1.035 219 S CA 2.045 60.355 58.200 0.182 0.000 1.014 219 S CB -0.577 62.796 63.200 0.289 0.000 0.836 219 S HN 0.400 nan 8.310 nan 0.000 0.466 220 E N 1.974 122.075 120.200 -0.165 0.000 2.409 220 E HA -0.136 4.210 4.350 -0.006 0.000 0.198 220 E C 0.625 176.589 176.600 -1.059 0.000 1.024 220 E CA 0.579 56.687 56.400 -0.486 0.000 0.861 220 E CB -0.417 29.093 29.700 -0.317 0.000 0.788 220 E HN 0.329 nan 8.360 nan 0.000 0.521 221 N N -0.291 117.942 118.700 -0.779 0.000 2.725 221 N HA -0.202 4.534 4.740 -0.006 0.000 0.249 221 N C -1.033 174.143 175.510 -0.556 0.000 1.103 221 N CA 0.680 53.338 53.050 -0.654 0.000 0.707 221 N CB -1.680 36.487 38.487 -0.534 0.000 1.043 221 N HN 0.334 nan 8.380 nan 0.000 0.553 222 L N -0.148 120.726 121.223 -0.581 0.000 2.529 222 L HA 0.056 4.392 4.340 -0.006 0.000 0.287 222 L C -1.217 175.409 176.870 -0.406 0.000 1.241 222 L CA -0.877 53.647 54.840 -0.526 0.000 0.857 222 L CB -0.101 41.591 42.059 -0.610 0.000 1.113 222 L HN 0.130 nan 8.230 nan 0.000 0.504 223 P HA -0.003 nan 4.420 nan 0.000 0.267 223 P C 0.815 177.969 177.300 -0.244 0.000 1.200 223 P CA -0.122 62.827 63.100 -0.252 0.000 0.772 223 P CB 0.515 32.095 31.700 -0.199 0.000 0.855 224 L N 1.446 122.558 121.223 -0.184 0.000 2.081 224 L HA -0.236 4.100 4.340 -0.006 0.000 0.212 224 L C 2.212 178.999 176.870 -0.138 0.000 1.080 224 L CA 2.303 57.068 54.840 -0.125 0.000 0.754 224 L CB -1.068 40.957 42.059 -0.057 0.000 0.893 224 L HN 0.462 nan 8.230 nan 0.000 0.433 225 S N -1.172 114.446 115.700 -0.136 0.000 2.481 225 S HA -0.167 4.299 4.470 -0.006 0.000 0.231 225 S C 1.654 176.103 174.600 -0.252 0.000 0.996 225 S CA 0.655 58.776 58.200 -0.132 0.000 0.942 225 S CB -0.127 63.023 63.200 -0.083 0.000 0.768 225 S HN 0.539 nan 8.310 nan 0.000 0.520 226 Q N -0.356 119.260 119.800 -0.306 0.000 2.247 226 Q HA 0.377 4.713 4.340 -0.006 0.000 0.211 226 Q C 1.514 177.214 176.000 -0.501 0.000 0.861 226 Q CA -0.113 55.446 55.803 -0.406 0.000 0.949 226 Q CB 0.261 28.804 28.738 -0.325 0.000 1.115 226 Q HN 0.505 nan 8.270 nan 0.000 0.507 227 L N -0.220 120.749 121.223 -0.423 0.000 2.062 227 L HA 0.252 4.589 4.340 -0.006 0.000 0.202 227 L C 0.601 177.179 176.870 -0.486 0.000 1.079 227 L CA 1.788 56.425 54.840 -0.338 0.000 0.755 227 L CB -0.014 41.945 42.059 -0.167 0.000 0.913 227 L HN -0.054 nan 8.230 nan 0.000 0.445 228 A N -2.300 120.280 122.820 -0.400 0.000 3.234 228 A HA 0.316 4.633 4.320 -0.006 0.000 0.247 228 A C -0.777 176.819 177.584 0.020 0.000 0.938 228 A CA -0.394 51.451 52.037 -0.320 0.000 1.039 228 A CB -0.664 18.326 19.000 -0.016 0.000 1.197 228 A HN 0.479 nan 8.150 nan 0.000 0.498 229 W N -0.340 120.874 121.300 -0.143 0.000 5.770 229 W HA -0.283 4.373 4.660 -0.006 0.000 0.389 229 W C 1.202 177.677 176.519 -0.073 0.000 1.469 229 W CA 1.219 58.498 57.345 -0.110 0.000 0.975 229 W CB -2.062 27.323 29.460 -0.126 0.000 2.622 229 W HN 1.721 nan 8.180 nan 0.000 1.500 230 G N -1.026 107.805 108.800 0.051 0.000 2.267 230 G HA2 -0.423 3.534 3.960 -0.006 0.000 0.257 230 G HA3 -0.423 3.534 3.960 -0.006 0.000 0.257 230 G C 1.289 176.224 174.900 0.059 0.000 0.998 230 G CA 0.834 45.960 45.100 0.044 0.000 0.620 230 G HN 0.283 nan 8.290 nan 0.000 0.529 231 K N -0.049 120.403 120.400 0.086 0.000 2.288 231 K HA 0.200 4.516 4.320 -0.006 0.000 0.201 231 K C 1.167 177.806 176.600 0.064 0.000 1.048 231 K CA 0.609 56.940 56.287 0.073 0.000 0.956 231 K CB 0.366 32.917 32.500 0.086 0.000 0.746 231 K HN 0.528 nan 8.250 nan 0.000 0.461 232 I N 0.767 121.384 120.570 0.078 0.000 2.354 232 I HA 0.111 4.278 4.170 -0.006 0.000 0.286 232 I C 0.438 176.657 176.117 0.171 0.000 1.007 232 I CA -0.289 61.069 61.300 0.095 0.000 1.167 232 I CB 1.739 39.805 38.000 0.110 0.000 1.320 232 I HN -0.072 nan 8.210 nan 0.000 0.458 233 A N 5.919 128.824 122.820 0.142 0.000 2.390 233 A HA 0.226 4.542 4.320 -0.006 0.000 0.225 233 A C 0.300 178.049 177.584 0.276 0.000 1.232 233 A CA 0.033 52.197 52.037 0.211 0.000 0.964 233 A CB 0.431 19.495 19.000 0.107 0.000 1.064 233 A HN 0.703 nan 8.150 nan 0.000 0.525 234 Q N -2.373 117.459 119.800 0.054 0.000 2.421 234 Q HA 0.758 5.094 4.340 -0.006 0.000 0.280 234 Q C 0.452 176.101 176.000 -0.585 0.000 1.085 234 Q CA -0.332 55.440 55.803 -0.052 0.000 0.807 234 Q CB 1.805 30.541 28.738 -0.005 0.000 1.405 234 Q HN 0.143 nan 8.270 nan 0.000 0.419 235 A N 1.719 124.145 122.820 -0.657 0.000 1.948 235 A HA -0.253 4.064 4.320 -0.006 0.000 0.220 235 A C 2.102 179.345 177.584 -0.568 0.000 1.177 235 A CA 2.483 53.955 52.037 -0.940 0.000 0.636 235 A CB -1.089 17.659 19.000 -0.421 0.000 0.815 235 A HN 0.971 nan 8.150 nan 0.000 0.449 236 S N -0.452 115.052 115.700 -0.327 0.000 2.440 236 S HA -0.263 4.203 4.470 -0.006 0.000 0.238 236 S C 1.776 176.259 174.600 -0.195 0.000 1.010 236 S CA 1.514 59.588 58.200 -0.210 0.000 0.972 236 S CB -0.519 62.607 63.200 -0.124 0.000 0.774 236 S HN 0.729 nan 8.310 nan 0.000 0.501 237 Q N 0.076 119.735 119.800 -0.235 0.000 2.245 237 Q HA 0.120 4.456 4.340 -0.006 0.000 0.201 237 Q C 1.936 177.847 176.000 -0.149 0.000 0.955 237 Q CA 0.864 56.575 55.803 -0.154 0.000 0.870 237 Q CB -0.188 28.485 28.738 -0.108 0.000 0.945 237 Q HN 0.490 nan 8.270 nan 0.000 0.461 238 I N 0.533 120.938 120.570 -0.275 0.000 2.202 238 I HA -0.199 3.968 4.170 -0.006 0.000 0.242 238 I C 2.091 178.146 176.117 -0.103 0.000 1.091 238 I CA 1.442 62.632 61.300 -0.182 0.000 1.368 238 I CB -1.378 36.436 38.000 -0.311 0.000 1.058 238 I HN 0.182 nan 8.210 nan 0.000 0.410 239 T N 1.650 116.106 114.554 -0.163 0.000 2.699 239 T HA -0.195 4.152 4.350 -0.006 0.000 0.268 239 T C 1.956 176.641 174.700 -0.025 0.000 1.036 239 T CA 1.789 63.836 62.100 -0.088 0.000 1.147 239 T CB -0.349 68.439 68.868 -0.134 0.000 0.862 239 T HN 0.470 nan 8.240 nan 0.000 0.446 240 A N 0.786 123.585 122.820 -0.034 0.000 2.067 240 A HA 0.100 4.417 4.320 -0.006 0.000 0.219 240 A C 2.160 179.766 177.584 0.037 0.000 1.158 240 A CA 0.925 52.963 52.037 0.001 0.000 0.661 240 A CB -0.643 18.351 19.000 -0.009 0.000 0.801 240 A HN 0.529 nan 8.150 nan 0.000 0.452 241 L N -0.830 120.421 121.223 0.046 0.000 2.418 241 L HA 0.030 4.367 4.340 -0.006 0.000 0.218 241 L C 1.968 178.896 176.870 0.097 0.000 1.125 241 L CA 0.193 55.086 54.840 0.089 0.000 0.835 241 L CB -0.327 41.797 42.059 0.108 0.000 0.953 241 L HN 0.338 nan 8.230 nan 0.000 0.454 242 L N -0.039 121.234 121.223 0.082 0.000 2.291 242 L HA -0.070 4.266 4.340 -0.006 0.000 0.214 242 L C -0.380 176.537 176.870 0.078 0.000 1.120 242 L CA 0.571 55.465 54.840 0.090 0.000 0.799 242 L CB -1.411 40.715 42.059 0.111 0.000 0.925 242 L HN 0.202 nan 8.230 nan 0.000 0.446 243 P HA -0.167 nan 4.420 nan 0.000 0.219 243 P C 1.804 179.159 177.300 0.093 0.000 1.146 243 P CA 1.200 64.346 63.100 0.077 0.000 0.808 243 P CB 0.104 31.852 31.700 0.079 0.000 0.779 244 L N -1.615 119.675 121.223 0.110 0.000 2.083 244 L HA -0.171 4.165 4.340 -0.006 0.000 0.209 244 L C 2.264 179.177 176.870 0.070 0.000 1.083 244 L CA 1.039 55.943 54.840 0.105 0.000 0.752 244 L CB -0.958 41.176 42.059 0.125 0.000 0.899 244 L HN 0.019 nan 8.230 nan 0.000 0.433 245 L N -0.923 120.348 121.223 0.079 0.000 2.109 245 L HA -0.129 4.208 4.340 -0.006 0.000 0.207 245 L C 2.391 179.322 176.870 0.101 0.000 1.086 245 L CA 1.924 56.818 54.840 0.091 0.000 0.760 245 L CB -0.711 41.382 42.059 0.057 0.000 0.910 245 L HN 0.112 nan 8.230 nan 0.000 0.437 246 T N -0.751 113.830 114.554 0.045 0.000 2.708 246 T HA -0.194 4.152 4.350 -0.006 0.000 0.266 246 T C 1.710 176.453 174.700 0.071 0.000 1.037 246 T CA 1.536 63.654 62.100 0.030 0.000 1.146 246 T CB -0.108 68.760 68.868 -0.000 0.000 0.865 246 T HN 0.348 nan 8.240 nan 0.000 0.435 247 E N 1.577 121.814 120.200 0.061 0.000 2.058 247 E HA -0.148 4.198 4.350 -0.006 0.000 0.194 247 E C 2.140 178.746 176.600 0.011 0.000 0.997 247 E CA 1.272 57.700 56.400 0.046 0.000 0.801 247 E CB -0.333 29.402 29.700 0.059 0.000 0.746 247 E HN 0.446 nan 8.360 nan 0.000 0.450 248 N N -1.307 117.395 118.700 0.003 0.000 2.188 248 N HA -0.182 4.554 4.740 -0.006 0.000 0.184 248 N C 1.596 177.077 175.510 -0.049 0.000 1.018 248 N CA 0.967 53.985 53.050 -0.053 0.000 0.858 248 N CB -0.134 38.312 38.487 -0.069 0.000 0.989 248 N HN 0.203 nan 8.380 nan 0.000 0.426 249 Y N 1.952 122.207 120.300 -0.075 0.000 2.114 249 Y HA -0.204 4.343 4.550 -0.005 0.000 0.282 249 Y C 2.212 178.068 175.900 -0.075 0.000 1.165 249 Y CA 1.534 59.588 58.100 -0.076 0.000 1.148 249 Y CB -0.519 37.888 38.460 -0.089 0.000 0.972 249 Y HN 0.112 nan 8.280 nan 0.000 0.504 250 D N -0.221 120.212 120.400 0.055 0.000 2.190 250 D HA -0.159 4.477 4.640 -0.006 0.000 0.200 250 D C 1.503 177.791 176.300 -0.020 0.000 0.992 250 D CA 1.430 55.434 54.000 0.006 0.000 0.854 250 D CB -0.267 40.540 40.800 0.012 0.000 0.936 250 D HN 0.345 nan 8.370 nan 0.000 0.462 251 L N -0.171 121.026 121.223 -0.043 0.000 2.700 251 L HA 0.168 4.504 4.340 -0.006 0.000 0.234 251 L C 1.345 178.164 176.870 -0.084 0.000 1.156 251 L CA -0.134 54.674 54.840 -0.053 0.000 0.946 251 L CB 0.148 42.175 42.059 -0.053 0.000 1.216 251 L HN -0.028 nan 8.230 nan 0.000 0.493 252 S N -1.960 113.666 115.700 -0.125 0.000 3.799 252 S HA 0.067 4.533 4.470 -0.006 0.000 0.170 252 S C 1.190 175.704 174.600 -0.143 0.000 0.840 252 S CA -0.084 58.028 58.200 -0.148 0.000 1.025 252 S CB -0.042 63.020 63.200 -0.230 0.000 1.455 252 S HN 0.150 nan 8.310 nan 0.000 0.804 253 N N 2.403 120.962 118.700 -0.236 0.000 2.223 253 N HA -0.001 4.735 4.740 -0.006 0.000 0.185 253 N C 0.212 175.675 175.510 -0.079 0.000 1.016 253 N CA 1.452 54.399 53.050 -0.173 0.000 0.863 253 N CB -0.111 38.218 38.487 -0.264 0.000 0.983 253 N HN 0.450 nan 8.380 nan 0.000 0.429 254 D N 0.181 120.543 120.400 -0.064 0.000 2.388 254 D HA 0.086 4.723 4.640 -0.006 0.000 0.221 254 D C -0.457 175.829 176.300 -0.023 0.000 1.133 254 D CA 0.075 54.056 54.000 -0.032 0.000 0.831 254 D CB 0.449 41.233 40.800 -0.025 0.000 0.962 254 D HN -0.022 nan 8.370 nan 0.000 0.502 255 V N 2.067 121.968 119.914 -0.021 0.000 2.508 255 V HA -0.050 4.067 4.120 -0.006 0.000 0.281 255 V C 1.672 177.781 176.094 0.026 0.000 1.041 255 V CA -0.282 62.025 62.300 0.011 0.000 1.016 255 V CB 1.568 33.407 31.823 0.027 0.000 0.984 255 V HN 0.039 nan 8.190 nan 0.000 0.478 256 L N 5.838 127.086 121.223 0.041 0.000 1.990 256 L HA -0.214 4.123 4.340 -0.006 0.000 0.213 256 L C 2.015 178.913 176.870 0.046 0.000 1.072 256 L CA 2.482 57.345 54.840 0.039 0.000 0.755 256 L CB -0.993 41.096 42.059 0.050 0.000 0.889 256 L HN 0.799 nan 8.230 nan 0.000 0.432 257 Y N 0.019 120.313 120.300 -0.009 0.000 2.128 257 Y HA -0.296 4.250 4.550 -0.007 0.000 0.284 257 Y C 2.395 178.290 175.900 -0.009 0.000 1.154 257 Y CA 2.602 60.698 58.100 -0.007 0.000 1.149 257 Y CB -0.868 37.587 38.460 -0.008 0.000 0.976 257 Y HN 0.285 nan 8.280 nan 0.000 0.505 258 T N 0.890 115.398 114.554 -0.075 0.000 2.708 258 T HA -0.204 4.142 4.350 -0.006 0.000 0.266 258 T C 2.154 176.753 174.700 -0.168 0.000 1.037 258 T CA 1.641 63.651 62.100 -0.149 0.000 1.146 258 T CB -0.935 67.924 68.868 -0.016 0.000 0.865 258 T HN 0.509 nan 8.240 nan 0.000 0.435 259 A N 1.561 124.323 122.820 -0.097 0.000 1.940 259 A HA -0.223 4.094 4.320 -0.006 0.000 0.219 259 A C 2.311 179.834 177.584 -0.102 0.000 1.176 259 A CA 1.738 53.731 52.037 -0.073 0.000 0.631 259 A CB -0.688 18.290 19.000 -0.037 0.000 0.814 259 A HN 0.603 nan 8.150 nan 0.000 0.446 260 Q N -0.556 119.158 119.800 -0.144 0.000 2.046 260 Q HA -0.143 4.193 4.340 -0.006 0.000 0.200 260 Q C 2.002 177.886 176.000 -0.194 0.000 0.975 260 Q CA 1.363 57.078 55.803 -0.146 0.000 0.836 260 Q CB -0.202 28.458 28.738 -0.129 0.000 0.896 260 Q HN 0.468 nan 8.270 nan 0.000 0.428 261 K N 0.705 120.900 120.400 -0.342 0.000 2.097 261 K HA -0.063 4.253 4.320 -0.006 0.000 0.205 261 K C 1.921 178.431 176.600 -0.149 0.000 1.050 261 K CA 1.083 57.206 56.287 -0.274 0.000 0.938 261 K CB -0.057 32.199 32.500 -0.407 0.000 0.718 261 K HN 0.179 nan 8.250 nan 0.000 0.442 262 R N -0.747 119.674 120.500 -0.131 0.000 2.265 262 R HA 0.067 4.403 4.340 -0.006 0.000 0.194 262 R C 1.913 178.197 176.300 -0.028 0.000 0.931 262 R CA 0.626 56.691 56.100 -0.057 0.000 1.032 262 R CB 0.405 30.680 30.300 -0.041 0.000 0.980 262 R HN 0.214 nan 8.270 nan 0.000 0.497 263 G N -0.843 107.933 108.800 -0.041 0.000 2.833 263 G HA2 -0.042 3.915 3.960 -0.006 0.000 0.214 263 G HA3 -0.042 3.915 3.960 -0.006 0.000 0.214 263 G C 1.121 176.005 174.900 -0.027 0.000 1.075 263 G CA -0.187 44.906 45.100 -0.012 0.000 0.799 263 G HN 0.055 nan 8.290 nan 0.000 0.541 264 S N 0.470 116.140 115.700 -0.049 0.000 2.370 264 S HA -0.166 4.301 4.470 -0.006 0.000 0.226 264 S C 2.359 176.926 174.600 -0.055 0.000 1.033 264 S CA 1.342 59.512 58.200 -0.050 0.000 1.011 264 S CB -0.321 62.845 63.200 -0.057 0.000 0.852 264 S HN 0.206 nan 8.310 nan 0.000 0.457 265 V N 1.420 121.292 119.914 -0.070 0.000 2.594 265 V HA -0.070 4.046 4.120 -0.006 0.000 0.253 265 V C 1.857 177.892 176.094 -0.099 0.000 1.069 265 V CA 1.389 63.631 62.300 -0.096 0.000 1.082 265 V CB -0.216 31.526 31.823 -0.136 0.000 0.680 265 V HN 0.420 nan 8.190 nan 0.000 0.469 266 L N -0.567 120.613 121.223 -0.071 0.000 2.145 266 L HA 0.141 4.477 4.340 -0.006 0.000 0.201 266 L C 2.088 178.948 176.870 -0.017 0.000 1.075 266 L CA 2.047 56.857 54.840 -0.049 0.000 0.773 266 L CB -0.747 41.324 42.059 0.020 0.000 0.936 266 L HN 0.352 nan 8.230 nan 0.000 0.451 267 L N 0.284 121.500 121.223 -0.011 0.000 2.046 267 L HA -0.201 4.135 4.340 -0.006 0.000 0.208 267 L C 2.224 179.076 176.870 -0.030 0.000 1.077 267 L CA 2.151 56.983 54.840 -0.012 0.000 0.747 267 L CB -1.067 40.981 42.059 -0.019 0.000 0.896 267 L HN 0.514 nan 8.230 nan 0.000 0.432 268 N N -0.503 118.172 118.700 -0.041 0.000 2.166 268 N HA -0.157 4.580 4.740 -0.006 0.000 0.186 268 N C 1.747 177.231 175.510 -0.043 0.000 1.019 268 N CA 1.445 54.468 53.050 -0.044 0.000 0.856 268 N CB -0.178 38.279 38.487 -0.051 0.000 0.993 268 N HN 0.491 nan 8.380 nan 0.000 0.426 269 A N -0.024 122.766 122.820 -0.051 0.000 1.968 269 A HA -0.020 4.297 4.320 -0.006 0.000 0.217 269 A C 2.175 179.748 177.584 -0.018 0.000 1.169 269 A CA 0.928 52.935 52.037 -0.050 0.000 0.638 269 A CB -0.406 18.546 19.000 -0.079 0.000 0.812 269 A HN 0.359 nan 8.150 nan 0.000 0.446 270 M N -0.459 119.139 119.600 -0.004 0.000 2.077 270 M HA -0.072 4.404 4.480 -0.006 0.000 0.261 270 M C 2.090 178.393 176.300 0.005 0.000 1.070 270 M CA 1.418 56.727 55.300 0.016 0.000 1.125 270 M CB -0.553 32.063 32.600 0.027 0.000 1.339 270 M HN 0.345 nan 8.290 nan 0.000 0.409 271 L N 0.007 121.218 121.223 -0.020 0.000 2.012 271 L HA -0.261 4.075 4.340 -0.006 0.000 0.210 271 L C 1.974 178.849 176.870 0.009 0.000 1.073 271 L CA 1.143 55.966 54.840 -0.029 0.000 0.748 271 L CB -1.107 40.915 42.059 -0.062 0.000 0.891 271 L HN 0.315 nan 8.230 nan 0.000 0.431 272 D N 0.193 120.594 120.400 0.001 0.000 2.221 272 D HA -0.135 4.501 4.640 -0.006 0.000 0.204 272 D C 2.080 178.395 176.300 0.025 0.000 0.982 272 D CA 1.454 55.462 54.000 0.013 0.000 0.857 272 D CB -0.248 40.545 40.800 -0.011 0.000 0.934 272 D HN 0.401 nan 8.370 nan 0.000 0.475 273 G N 0.049 108.864 108.800 0.025 0.000 2.494 273 G HA2 -0.094 3.863 3.960 -0.006 0.000 0.216 273 G HA3 -0.094 3.863 3.960 -0.006 0.000 0.216 273 G C 1.527 176.459 174.900 0.053 0.000 1.140 273 G CA 0.032 45.150 45.100 0.029 0.000 0.801 273 G HN 0.271 nan 8.290 nan 0.000 0.536 274 V N 0.122 120.083 119.914 0.079 0.000 3.461 274 V HA 0.251 4.367 4.120 -0.006 0.000 0.267 274 V C 1.112 177.334 176.094 0.213 0.000 1.186 274 V CA 0.348 62.725 62.300 0.129 0.000 1.154 274 V CB -0.417 31.489 31.823 0.139 0.000 0.802 274 V HN 0.169 nan 8.190 nan 0.000 0.474 275 K N 1.407 121.923 120.400 0.194 0.000 2.258 275 K HA 0.261 4.577 4.320 -0.006 0.000 0.264 275 K C -2.333 174.285 176.600 0.030 0.000 1.007 275 K CA -1.491 54.915 56.287 0.199 0.000 0.941 275 K CB 0.364 32.959 32.500 0.159 0.000 0.966 275 K HN 0.159 nan 8.250 nan 0.000 0.480 276 P HA -0.032 nan 4.420 nan 0.000 0.270 276 P C -0.750 176.527 177.300 -0.037 0.000 1.223 276 P CA 0.244 63.297 63.100 -0.079 0.000 0.785 276 P CB 0.451 32.073 31.700 -0.130 0.000 0.923 277 E N -2.959 117.218 120.200 -0.038 0.000 3.496 277 E HA -0.224 4.122 4.350 -0.006 0.000 0.300 277 E C 0.230 176.813 176.600 -0.028 0.000 0.877 277 E CA 1.144 57.525 56.400 -0.031 0.000 1.050 277 E CB -2.503 27.181 29.700 -0.026 0.000 1.532 277 E HN 0.631 nan 8.360 nan 0.000 0.447 278 A N 0.827 123.632 122.820 -0.024 0.000 2.466 278 A HA 0.381 4.697 4.320 -0.006 0.000 0.238 278 A C 0.571 178.129 177.584 -0.044 0.000 1.074 278 A CA 0.798 52.820 52.037 -0.024 0.000 0.774 278 A CB 0.711 19.704 19.000 -0.012 0.000 1.015 278 A HN 0.268 nan 8.150 nan 0.000 0.498 279 S N 2.320 117.985 115.700 -0.059 0.000 2.519 279 S HA 0.675 5.142 4.470 -0.006 0.000 0.309 279 S C -2.350 172.171 174.600 -0.132 0.000 1.100 279 S CA -1.287 56.859 58.200 -0.091 0.000 1.059 279 S CB 1.053 64.199 63.200 -0.089 0.000 1.008 279 S HN 0.686 nan 8.310 nan 0.000 0.478 280 P HA 0.294 nan 4.420 nan 0.000 0.279 280 P C -1.085 176.158 177.300 -0.095 0.000 1.276 280 P CA -0.766 62.234 63.100 -0.167 0.000 0.801 280 P CB 0.530 32.066 31.700 -0.273 0.000 1.127 281 N N 0.653 119.309 118.700 -0.074 0.000 2.469 281 N HA 0.296 5.032 4.740 -0.006 0.000 0.239 281 N C -0.767 174.731 175.510 -0.021 0.000 1.053 281 N CA -0.186 52.839 53.050 -0.042 0.000 0.937 281 N CB -0.365 38.098 38.487 -0.040 0.000 1.163 281 N HN 0.284 nan 8.380 nan 0.000 0.509 282 V N 1.737 121.653 119.914 0.003 0.000 3.216 282 V HA 0.586 4.702 4.120 -0.006 0.000 0.302 282 V C 0.593 176.720 176.094 0.055 0.000 1.286 282 V CA -0.943 61.381 62.300 0.041 0.000 1.048 282 V CB 1.978 33.849 31.823 0.079 0.000 1.081 282 V HN 0.287 nan 8.190 nan 0.000 0.442 283 R N 0.037 120.591 120.500 0.089 0.000 2.206 283 R HA 0.268 4.605 4.340 -0.006 0.000 0.198 283 R C -0.496 175.876 176.300 0.121 0.000 0.986 283 R CA 0.584 56.718 56.100 0.057 0.000 1.029 283 R CB 0.343 30.673 30.300 0.049 0.000 0.966 283 R HN 0.835 nan 8.270 nan 0.000 0.487 284 W N 0.925 122.204 121.300 -0.034 0.000 2.756 284 W HA 0.373 5.029 4.660 -0.005 0.000 0.333 284 W C -1.778 174.769 176.519 0.047 0.000 1.025 284 W CA -2.206 55.121 57.345 -0.031 0.000 1.246 284 W CB 0.493 29.950 29.460 -0.004 0.000 1.358 284 W HN -0.203 nan 8.180 nan 0.000 0.444 285 L N 8.328 129.762 121.223 0.353 0.000 2.276 285 L HA 0.557 4.894 4.340 -0.006 0.000 0.286 285 L C -1.495 175.470 176.870 0.158 0.000 1.024 285 L CA -0.623 54.327 54.840 0.184 0.000 0.826 285 L CB 0.918 43.073 42.059 0.159 0.000 1.211 285 L HN 0.330 nan 8.230 nan 0.000 0.422 286 L N 6.505 127.700 121.223 -0.048 0.000 2.305 286 L HA 0.613 4.949 4.340 -0.006 0.000 0.284 286 L C -1.451 175.429 176.870 0.017 0.000 1.013 286 L CA -0.191 54.608 54.840 -0.069 0.000 0.819 286 L CB 1.220 43.029 42.059 -0.417 0.000 1.227 286 L HN 0.562 nan 8.230 nan 0.000 0.417 287 L N 6.140 127.418 121.223 0.093 0.000 2.333 287 L HA 0.653 4.989 4.340 -0.006 0.000 0.280 287 L C -0.898 175.980 176.870 0.014 0.000 1.004 287 L CA -0.953 53.974 54.840 0.146 0.000 0.820 287 L CB 1.962 44.195 42.059 0.290 0.000 1.247 287 L HN 0.287 nan 8.230 nan 0.000 0.416 288 V N 2.569 122.416 119.914 -0.111 0.000 2.409 288 V HA 0.869 4.985 4.120 -0.006 0.000 0.291 288 V C 0.175 175.941 176.094 -0.547 0.000 1.020 288 V CA -0.078 62.076 62.300 -0.242 0.000 0.848 288 V CB 1.113 32.821 31.823 -0.192 0.000 0.990 288 V HN 1.026 nan 8.190 nan 0.000 0.430 289 A N 4.093 126.539 122.820 -0.623 0.000 4.834 289 A HA 0.778 5.094 4.320 -0.006 0.000 0.203 289 A C -0.891 176.194 177.584 -0.833 0.000 0.816 289 A CA -0.477 50.941 52.037 -1.032 0.000 0.730 289 A CB 1.141 19.403 19.000 -1.230 0.000 1.852 289 A HN 0.721 nan 8.150 nan 0.000 0.922 290 H N 0.174 119.162 119.070 -0.138 0.000 2.710 290 H HA 0.298 4.850 4.556 -0.006 0.000 0.361 290 H C -0.043 175.311 175.328 0.042 0.000 1.175 290 H CA 0.208 56.237 56.048 -0.031 0.000 1.206 290 H CB 1.198 30.951 29.762 -0.015 0.000 1.750 290 H HN 0.779 nan 8.280 nan 0.000 0.553 291 D N 0.031 120.553 120.400 0.202 0.000 2.158 291 D HA -0.222 4.415 4.640 -0.006 0.000 0.197 291 D C 1.621 178.081 176.300 0.268 0.000 0.995 291 D CA 2.256 56.381 54.000 0.209 0.000 0.846 291 D CB -0.856 40.063 40.800 0.199 0.000 0.941 291 D HN 0.637 nan 8.370 nan 0.000 0.456 292 T N -1.860 112.837 114.554 0.239 0.000 2.788 292 T HA -0.179 4.168 4.350 -0.006 0.000 0.268 292 T C 1.636 176.429 174.700 0.154 0.000 1.044 292 T CA 1.465 63.662 62.100 0.162 0.000 1.139 292 T CB -0.846 68.052 68.868 0.050 0.000 0.867 292 T HN 0.253 nan 8.240 nan 0.000 0.454 293 N N 1.548 120.357 118.700 0.181 0.000 2.084 293 N HA 0.091 4.828 4.740 -0.006 0.000 0.190 293 N C 1.825 177.432 175.510 0.160 0.000 1.030 293 N CA 1.260 54.418 53.050 0.179 0.000 0.849 293 N CB -0.470 38.153 38.487 0.226 0.000 1.012 293 N HN 0.337 nan 8.380 nan 0.000 0.423 294 I N 0.779 121.449 120.570 0.166 0.000 2.226 294 I HA -0.252 3.914 4.170 -0.006 0.000 0.245 294 I C 2.335 178.546 176.117 0.156 0.000 1.100 294 I CA 0.909 62.318 61.300 0.182 0.000 1.374 294 I CB -0.254 37.874 38.000 0.213 0.000 1.057 294 I HN 0.206 nan 8.210 nan 0.000 0.413 295 A N 0.420 123.330 122.820 0.150 0.000 1.898 295 A HA -0.187 4.130 4.320 -0.006 0.000 0.216 295 A C 2.344 179.959 177.584 0.052 0.000 1.181 295 A CA 1.418 53.516 52.037 0.100 0.000 0.620 295 A CB -0.504 18.651 19.000 0.258 0.000 0.819 295 A HN 0.310 nan 8.150 nan 0.000 0.442 296 M N -0.728 118.910 119.600 0.063 0.000 2.086 296 M HA -0.131 4.345 4.480 -0.006 0.000 0.261 296 M C 2.127 178.447 176.300 0.034 0.000 1.067 296 M CA 1.399 56.716 55.300 0.029 0.000 1.116 296 M CB -0.544 32.070 32.600 0.022 0.000 1.348 296 M HN 0.239 nan 8.290 nan 0.000 0.407 297 V N 1.212 121.166 119.914 0.066 0.000 2.287 297 V HA -0.296 3.821 4.120 -0.006 0.000 0.248 297 V C 2.397 178.540 176.094 0.082 0.000 1.053 297 V CA 2.451 64.795 62.300 0.073 0.000 1.027 297 V CB -0.892 30.994 31.823 0.105 0.000 0.646 297 V HN 0.548 nan 8.190 nan 0.000 0.447 298 R N 0.183 120.744 120.500 0.103 0.000 2.189 298 R HA -0.068 4.268 4.340 -0.006 0.000 0.223 298 R C 1.879 178.206 176.300 0.044 0.000 1.092 298 R CA 1.762 57.940 56.100 0.130 0.000 0.989 298 R CB -1.555 28.789 30.300 0.073 0.000 0.876 298 R HN 0.384 nan 8.270 nan 0.000 0.457 299 T N 1.160 115.710 114.554 -0.007 0.000 2.851 299 T HA 0.155 4.502 4.350 -0.006 0.000 0.262 299 T C 1.609 176.318 174.700 0.015 0.000 1.043 299 T CA 1.051 63.143 62.100 -0.014 0.000 1.140 299 T CB -0.128 68.723 68.868 -0.029 0.000 0.872 299 T HN 0.107 nan 8.240 nan 0.000 0.446 300 L N 0.417 121.648 121.223 0.014 0.000 2.131 300 L HA 0.009 4.345 4.340 -0.006 0.000 0.210 300 L C 2.433 179.309 176.870 0.010 0.000 1.092 300 L CA 1.126 55.971 54.840 0.007 0.000 0.759 300 L CB -0.522 41.532 42.059 -0.007 0.000 0.903 300 L HN 0.311 nan 8.230 nan 0.000 0.435 301 M N -0.994 118.619 119.600 0.022 0.000 2.562 301 M HA -0.087 4.389 4.480 -0.006 0.000 0.257 301 M C 0.633 176.983 176.300 0.083 0.000 1.099 301 M CA 0.511 55.804 55.300 -0.012 0.000 1.099 301 M CB -0.333 32.264 32.600 -0.005 0.000 1.427 301 M HN 0.323 nan 8.290 nan 0.000 0.489 302 N N 1.019 119.791 118.700 0.121 0.000 2.716 302 N HA -0.216 4.520 4.740 -0.006 0.000 0.250 302 N C -1.131 174.577 175.510 0.330 0.000 1.033 302 N CA -0.162 52.990 53.050 0.170 0.000 0.727 302 N CB -0.485 38.096 38.487 0.158 0.000 0.950 302 N HN 0.185 nan 8.380 nan 0.000 0.541 303 F N 1.526 121.551 119.950 0.125 0.000 2.361 303 F HA 0.504 5.027 4.527 -0.006 0.000 0.364 303 F C -0.276 175.571 175.800 0.079 0.000 1.117 303 F CA -1.182 56.974 58.000 0.259 0.000 1.071 303 F CB 1.332 40.501 39.000 0.282 0.000 1.188 303 F HN -0.059 nan 8.300 nan 0.000 0.464 304 S N 6.771 122.607 115.700 0.227 0.000 2.454 304 S HA 0.733 5.199 4.470 -0.006 0.000 0.306 304 S C -1.239 173.304 174.600 -0.095 0.000 1.100 304 S CA -0.385 57.705 58.200 -0.182 0.000 1.087 304 S CB 0.438 63.605 63.200 -0.056 0.000 1.019 304 S HN 0.629 nan 8.310 nan 0.000 0.480 305 W N 3.037 124.181 121.300 -0.260 0.000 2.902 305 W HA 0.752 5.409 4.660 -0.006 0.000 0.346 305 W C -1.039 175.443 176.519 -0.062 0.000 1.139 305 W CA -1.008 56.253 57.345 -0.141 0.000 1.139 305 W CB 0.770 30.088 29.460 -0.236 0.000 1.439 305 W HN 0.554 nan 8.180 nan 0.000 0.558 306 Q N 2.202 122.209 119.800 0.345 0.000 2.309 306 Q HA 0.427 4.763 4.340 -0.006 0.000 0.254 306 Q C -1.767 174.416 176.000 0.305 0.000 0.938 306 Q CA -0.465 55.511 55.803 0.288 0.000 0.789 306 Q CB 1.408 30.235 28.738 0.148 0.000 1.313 306 Q HN 0.740 nan 8.270 nan 0.000 0.438 307 L N 4.793 126.241 121.223 0.376 0.000 2.334 307 L HA 0.570 4.906 4.340 -0.006 0.000 0.277 307 L C -2.050 174.970 176.870 0.249 0.000 1.075 307 L CA -2.214 52.816 54.840 0.317 0.000 0.804 307 L CB 0.830 43.132 42.059 0.405 0.000 1.174 307 L HN 0.508 nan 8.230 nan 0.000 0.438 308 P HA 0.050 nan 4.420 nan 0.000 0.266 308 P C 0.746 178.011 177.300 -0.059 0.000 1.195 308 P CA 0.559 63.687 63.100 0.047 0.000 0.768 308 P CB 0.707 32.422 31.700 0.025 0.000 0.838 309 G N 0.226 108.957 108.800 -0.115 0.000 2.179 309 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.260 309 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.260 309 G C -0.297 174.362 174.900 -0.401 0.000 0.977 309 G CA -0.030 44.897 45.100 -0.288 0.000 0.641 309 G HN 0.451 nan 8.290 nan 0.000 0.533 310 Y N 0.317 120.649 120.300 0.054 0.000 2.634 310 Y HA 0.711 5.257 4.550 -0.006 0.000 0.340 310 Y C 0.708 176.644 175.900 0.060 0.000 1.058 310 Y CA -0.739 57.401 58.100 0.065 0.000 1.081 310 Y CB 1.711 40.242 38.460 0.118 0.000 1.295 310 Y HN 0.436 nan 8.280 nan 0.000 0.487 311 S N 0.320 116.167 115.700 0.246 0.000 2.768 311 S HA 0.573 5.040 4.470 -0.006 0.000 0.300 311 S C -0.335 174.314 174.600 0.082 0.000 1.122 311 S CA -1.112 57.163 58.200 0.124 0.000 0.995 311 S CB 1.251 64.499 63.200 0.080 0.000 1.195 311 S HN 0.675 nan 8.310 nan 0.000 0.547 312 R N -0.384 120.121 120.500 0.008 0.000 2.522 312 R HA 0.400 4.737 4.340 -0.006 0.000 0.284 312 R C 1.272 177.440 176.300 -0.221 0.000 1.032 312 R CA 1.218 57.273 56.100 -0.075 0.000 1.049 312 R CB -0.580 29.676 30.300 -0.073 0.000 0.956 312 R HN 1.356 nan 8.270 nan 0.000 0.422 313 G N 2.924 111.433 108.800 -0.485 0.000 2.179 313 G HA2 -0.335 3.621 3.960 -0.006 0.000 0.260 313 G HA3 -0.335 3.621 3.960 -0.006 0.000 0.260 313 G C 0.164 174.779 174.900 -0.475 0.000 0.977 313 G CA 0.263 44.832 45.100 -0.885 0.000 0.641 313 G HN 0.775 nan 8.290 nan 0.000 0.533 314 N N 0.506 119.123 118.700 -0.139 0.000 2.412 314 N HA 0.227 4.963 4.740 -0.006 0.000 0.254 314 N C 0.130 175.638 175.510 -0.003 0.000 1.232 314 N CA 0.386 53.364 53.050 -0.120 0.000 0.880 314 N CB 0.092 38.543 38.487 -0.060 0.000 1.076 314 N HN 0.348 nan 8.380 nan 0.000 0.458 315 I N 5.072 125.578 120.570 -0.107 0.000 2.460 315 I HA 0.257 4.424 4.170 -0.006 0.000 0.277 315 I C -2.194 173.928 176.117 0.008 0.000 1.057 315 I CA -1.922 59.422 61.300 0.073 0.000 1.179 315 I CB 1.527 39.547 38.000 0.034 0.000 1.329 315 I HN 0.316 nan 8.210 nan 0.000 0.478 316 P HA 0.138 nan 4.420 nan 0.000 0.272 316 P C -2.411 174.901 177.300 0.021 0.000 1.240 316 P CA -1.144 61.903 63.100 -0.088 0.000 0.791 316 P CB -0.224 31.359 31.700 -0.196 0.000 0.978 317 P HA -0.067 nan 4.420 nan 0.000 0.264 317 P C 0.833 178.154 177.300 0.034 0.000 1.183 317 P CA 1.123 64.262 63.100 0.065 0.000 0.763 317 P CB -0.026 31.738 31.700 0.108 0.000 0.807 318 G N 1.925 110.730 108.800 0.009 0.000 2.187 318 G HA2 -0.272 3.684 3.960 -0.006 0.000 0.261 318 G HA3 -0.272 3.684 3.960 -0.006 0.000 0.261 318 G C 0.426 175.293 174.900 -0.055 0.000 1.000 318 G CA 0.587 45.673 45.100 -0.024 0.000 0.718 318 G HN 0.876 nan 8.290 nan 0.000 0.519 319 S N -0.808 114.854 115.700 -0.063 0.000 2.661 319 S HA 0.829 5.295 4.470 -0.006 0.000 0.265 319 S C 0.210 174.718 174.600 -0.153 0.000 1.225 319 S CA 0.651 58.736 58.200 -0.192 0.000 0.986 319 S CB 2.039 65.118 63.200 -0.203 0.000 1.008 319 S HN 2.068 nan 8.310 nan 0.000 0.565 320 S N -0.339 115.156 115.700 -0.342 0.000 2.543 320 S HA 0.488 4.954 4.470 -0.006 0.000 0.274 320 S C -1.288 173.226 174.600 -0.144 0.000 1.149 320 S CA -1.008 57.114 58.200 -0.131 0.000 0.866 320 S CB 0.599 63.767 63.200 -0.053 0.000 1.111 320 S HN 0.824 nan 8.310 nan 0.000 0.457 321 L N 2.747 124.021 121.223 0.085 0.000 2.282 321 L HA 0.759 5.096 4.340 -0.006 0.000 0.288 321 L C -1.198 175.653 176.870 -0.032 0.000 1.033 321 L CA -0.693 54.223 54.840 0.126 0.000 0.807 321 L CB 1.390 43.587 42.059 0.230 0.000 1.209 321 L HN 0.726 nan 8.230 nan 0.000 0.423 322 V N 5.647 125.421 119.914 -0.234 0.000 2.735 322 V HA 0.482 4.598 4.120 -0.006 0.000 0.310 322 V C -0.325 175.610 176.094 -0.265 0.000 1.061 322 V CA -0.626 61.479 62.300 -0.324 0.000 0.913 322 V CB 2.284 33.668 31.823 -0.733 0.000 1.005 322 V HN 0.530 nan 8.190 nan 0.000 0.428 323 L N 3.774 124.937 121.223 -0.100 0.000 2.343 323 L HA 0.629 4.966 4.340 -0.006 0.000 0.278 323 L C -0.407 176.480 176.870 0.029 0.000 0.996 323 L CA -0.422 54.409 54.840 -0.016 0.000 0.831 323 L CB 1.815 43.873 42.059 -0.001 0.000 1.232 323 L HN 0.631 nan 8.230 nan 0.000 0.413 324 E N 3.079 123.355 120.200 0.125 0.000 2.171 324 E HA 0.415 4.762 4.350 -0.006 0.000 0.271 324 E C -0.839 175.870 176.600 0.182 0.000 0.916 324 E CA -0.827 55.619 56.400 0.077 0.000 0.774 324 E CB 2.873 32.686 29.700 0.188 0.000 1.128 324 E HN 0.363 nan 8.360 nan 0.000 0.403 325 R N 3.491 124.025 120.500 0.057 0.000 2.229 325 R HA 0.297 4.633 4.340 -0.006 0.000 0.328 325 R C -1.411 174.920 176.300 0.051 0.000 1.009 325 R CA -0.366 55.847 56.100 0.188 0.000 0.864 325 R CB 0.623 30.993 30.300 0.117 0.000 1.085 325 R HN 0.471 nan 8.270 nan 0.000 0.453 326 W N 2.899 124.327 121.300 0.214 0.000 2.719 326 W HA 0.497 5.153 4.660 -0.006 0.000 0.352 326 W C -0.020 176.699 176.519 0.333 0.000 1.085 326 W CA -0.789 56.702 57.345 0.244 0.000 1.187 326 W CB 1.417 31.017 29.460 0.234 0.000 1.417 326 W HN 0.285 nan 8.180 nan 0.000 0.557 327 R N 1.950 122.817 120.500 0.612 0.000 2.534 327 R HA 0.147 4.483 4.340 -0.006 0.000 0.301 327 R C -0.980 175.618 176.300 0.497 0.000 0.961 327 R CA -0.718 55.661 56.100 0.465 0.000 0.871 327 R CB 1.263 31.701 30.300 0.230 0.000 1.170 327 R HN 0.419 nan 8.270 nan 0.000 0.446 328 D N 3.050 123.695 120.400 0.408 0.000 2.383 328 D HA 0.071 4.707 4.640 -0.006 0.000 0.252 328 D C 0.684 176.911 176.300 -0.122 0.000 1.166 328 D CA 0.227 54.150 54.000 -0.128 0.000 0.879 328 D CB 1.768 42.522 40.800 -0.077 0.000 1.164 328 D HN 0.650 nan 8.370 nan 0.000 0.462 329 A N 5.298 127.976 122.820 -0.237 0.000 1.969 329 A HA -0.157 4.160 4.320 -0.006 0.000 0.218 329 A C 1.996 179.514 177.584 -0.110 0.000 1.169 329 A CA 1.280 53.245 52.037 -0.119 0.000 0.635 329 A CB -0.278 18.651 19.000 -0.118 0.000 0.810 329 A HN 0.690 nan 8.150 nan 0.000 0.445 330 K N 0.360 120.660 120.400 -0.167 0.000 1.980 330 K HA -0.108 4.208 4.320 -0.006 0.000 0.208 330 K C 2.108 178.671 176.600 -0.061 0.000 1.043 330 K CA 1.948 58.167 56.287 -0.115 0.000 0.938 330 K CB -0.352 32.059 32.500 -0.149 0.000 0.724 330 K HN 0.502 nan 8.250 nan 0.000 0.438 331 S N -1.004 114.668 115.700 -0.045 0.000 2.528 331 S HA 0.144 4.610 4.470 -0.006 0.000 0.219 331 S C 1.402 176.016 174.600 0.024 0.000 0.985 331 S CA 0.612 58.815 58.200 0.005 0.000 0.914 331 S CB 0.094 63.318 63.200 0.040 0.000 0.776 331 S HN 0.671 nan 8.310 nan 0.000 0.526 332 G N 0.909 109.726 108.800 0.028 0.000 2.168 332 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.263 332 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.263 332 G C -0.145 174.798 174.900 0.071 0.000 0.977 332 G CA 0.436 45.562 45.100 0.043 0.000 0.659 332 G HN 0.626 nan 8.290 nan 0.000 0.533 333 E N -0.086 120.186 120.200 0.119 0.000 2.383 333 E HA 0.448 4.795 4.350 -0.006 0.000 0.264 333 E C 0.791 177.458 176.600 0.112 0.000 1.050 333 E CA -0.335 56.118 56.400 0.089 0.000 0.896 333 E CB 0.457 30.224 29.700 0.112 0.000 0.982 333 E HN 0.373 nan 8.360 nan 0.000 0.424 334 R N 1.712 122.170 120.500 -0.070 0.000 2.540 334 R HA 0.401 4.738 4.340 -0.006 0.000 0.287 334 R C -1.187 175.014 176.300 -0.165 0.000 0.980 334 R CA -0.396 55.696 56.100 -0.013 0.000 0.966 334 R CB 0.878 31.069 30.300 -0.182 0.000 1.106 334 R HN 0.417 nan 8.270 nan 0.000 0.480 335 Y N 1.021 121.539 120.300 0.363 0.000 2.576 335 Y HA 0.469 5.015 4.550 -0.006 0.000 0.346 335 Y C -0.813 175.377 175.900 0.484 0.000 1.018 335 Y CA -1.069 57.261 58.100 0.383 0.000 1.050 335 Y CB 1.628 40.227 38.460 0.232 0.000 1.280 335 Y HN 0.298 nan 8.280 nan 0.000 0.474 336 L N 2.634 124.188 121.223 0.551 0.000 2.341 336 L HA 0.608 4.945 4.340 -0.006 0.000 0.278 336 L C -0.659 176.447 176.870 0.394 0.000 1.005 336 L CA -0.608 54.497 54.840 0.442 0.000 0.818 336 L CB 1.347 43.521 42.059 0.193 0.000 1.259 336 L HN 0.684 nan 8.230 nan 0.000 0.418 337 R N 3.673 124.435 120.500 0.437 0.000 2.460 337 R HA 0.812 5.149 4.340 -0.006 0.000 0.303 337 R C -1.810 174.695 176.300 0.343 0.000 0.968 337 R CA -0.588 55.745 56.100 0.389 0.000 0.889 337 R CB 1.547 32.127 30.300 0.468 0.000 1.123 337 R HN 0.522 nan 8.270 nan 0.000 0.455 338 V N 5.804 125.919 119.914 0.336 0.000 2.577 338 V HA 0.467 4.583 4.120 -0.006 0.000 0.303 338 V C -1.372 174.923 176.094 0.334 0.000 1.042 338 V CA -0.653 61.753 62.300 0.178 0.000 0.872 338 V CB 1.304 33.105 31.823 -0.036 0.000 0.998 338 V HN 0.835 nan 8.190 nan 0.000 0.423 339 Y N 3.178 123.617 120.300 0.233 0.000 2.655 339 Y HA 0.833 5.380 4.550 -0.005 0.000 0.336 339 Y C -1.527 174.578 175.900 0.343 0.000 1.154 339 Y CA -1.909 56.393 58.100 0.337 0.000 1.055 339 Y CB 1.554 40.133 38.460 0.199 0.000 1.295 339 Y HN 0.475 nan 8.280 nan 0.000 0.465 340 F N 3.092 123.188 119.950 0.243 0.000 2.469 340 F HA 0.612 5.135 4.527 -0.006 0.000 0.332 340 F C -0.823 174.878 175.800 -0.166 0.000 1.103 340 F CA -0.588 57.237 58.000 -0.291 0.000 0.979 340 F CB 1.784 39.984 39.000 -1.333 0.000 1.137 340 F HN 0.737 nan 8.300 nan 0.000 0.463 341 Q N 5.011 124.200 119.800 -1.018 0.000 2.423 341 Q HA 0.925 5.261 4.340 -0.006 0.000 0.278 341 Q C -2.092 173.408 176.000 -0.833 0.000 1.097 341 Q CA -1.241 54.190 55.803 -0.620 0.000 0.809 341 Q CB 2.507 31.140 28.738 -0.174 0.000 1.391 341 Q HN 0.948 nan 8.270 nan 0.000 0.428 342 A N 1.298 123.856 122.820 -0.437 0.000 2.564 342 A HA 0.503 4.819 4.320 -0.006 0.000 0.291 342 A C -1.606 175.940 177.584 -0.063 0.000 1.102 342 A CA -0.842 51.030 52.037 -0.276 0.000 0.660 342 A CB 1.812 20.651 19.000 -0.267 0.000 1.283 342 A HN 0.743 nan 8.150 nan 0.000 0.430 343 Q N -0.109 119.709 119.800 0.029 0.000 2.215 343 Q HA 0.549 4.885 4.340 -0.006 0.000 0.256 343 Q C 0.467 176.621 176.000 0.257 0.000 0.972 343 Q CA -0.494 55.371 55.803 0.104 0.000 0.889 343 Q CB 1.782 30.561 28.738 0.069 0.000 1.281 343 Q HN 0.986 nan 8.270 nan 0.000 0.456 344 G N 0.312 109.223 108.800 0.186 0.000 2.599 344 G HA2 0.211 4.167 3.960 -0.006 0.000 0.264 344 G HA3 0.211 4.167 3.960 -0.006 0.000 0.264 344 G C 0.656 175.641 174.900 0.142 0.000 1.200 344 G CA -0.427 44.737 45.100 0.106 0.000 0.896 344 G HN 0.634 nan 8.290 nan 0.000 0.536 345 L N -0.189 121.048 121.223 0.024 0.000 1.990 345 L HA -0.130 4.206 4.340 -0.006 0.000 0.213 345 L C 2.452 179.553 176.870 0.383 0.000 1.072 345 L CA 1.525 56.489 54.840 0.208 0.000 0.755 345 L CB -0.210 41.830 42.059 -0.032 0.000 0.889 345 L HN 0.408 nan 8.230 nan 0.000 0.432 346 D N -0.533 120.043 120.400 0.294 0.000 2.144 346 D HA -0.154 4.483 4.640 -0.006 0.000 0.200 346 D C 1.845 178.232 176.300 0.144 0.000 0.978 346 D CA 0.918 55.090 54.000 0.287 0.000 0.833 346 D CB -0.220 40.710 40.800 0.216 0.000 0.961 346 D HN 0.275 nan 8.370 nan 0.000 0.470 347 D N 0.264 120.729 120.400 0.107 0.000 2.123 347 D HA -0.105 4.531 4.640 -0.006 0.000 0.196 347 D C 2.340 178.677 176.300 0.062 0.000 0.992 347 D CA 0.436 54.463 54.000 0.044 0.000 0.833 347 D CB -0.204 40.624 40.800 0.047 0.000 0.954 347 D HN 0.245 nan 8.370 nan 0.000 0.455 348 L N 0.232 121.535 121.223 0.134 0.000 2.027 348 L HA -0.118 4.218 4.340 -0.006 0.000 0.206 348 L C 2.666 179.670 176.870 0.223 0.000 1.074 348 L CA 0.934 55.873 54.840 0.164 0.000 0.745 348 L CB -0.293 41.904 42.059 0.230 0.000 0.898 348 L HN -0.051 nan 8.230 nan 0.000 0.433 349 R N 0.472 121.065 120.500 0.156 0.000 2.117 349 R HA -0.165 4.172 4.340 -0.006 0.000 0.243 349 R C 2.028 178.368 176.300 0.066 0.000 1.143 349 R CA 1.512 57.614 56.100 0.004 0.000 0.968 349 R CB -0.002 30.123 30.300 -0.291 0.000 0.863 349 R HN 0.294 nan 8.270 nan 0.000 0.444 350 R N 0.162 120.683 120.500 0.035 0.000 2.317 350 R HA 0.184 4.521 4.340 -0.006 0.000 0.208 350 R C 0.306 176.587 176.300 -0.032 0.000 0.914 350 R CA 0.042 56.135 56.100 -0.013 0.000 1.060 350 R CB 0.198 30.467 30.300 -0.051 0.000 1.015 350 R HN 0.158 nan 8.270 nan 0.000 0.498 351 L N 1.880 123.079 121.223 -0.042 0.000 3.742 351 L HA -0.260 4.076 4.340 -0.006 0.000 0.431 351 L C -0.035 176.775 176.870 -0.100 0.000 1.220 351 L CA 0.186 54.948 54.840 -0.129 0.000 0.863 351 L CB -1.485 40.464 42.059 -0.184 0.000 1.751 351 L HN 0.304 nan 8.230 nan 0.000 0.922 352 Q N 0.942 120.686 119.800 -0.094 0.000 2.313 352 Q HA 0.215 4.552 4.340 -0.006 0.000 0.266 352 Q C 0.534 176.480 176.000 -0.090 0.000 0.989 352 Q CA 0.634 56.359 55.803 -0.130 0.000 0.890 352 Q CB 1.220 29.847 28.738 -0.185 0.000 1.200 352 Q HN 0.191 nan 8.270 nan 0.000 0.396 353 T N 6.462 120.968 114.554 -0.080 0.000 2.779 353 T HA 0.402 4.748 4.350 -0.006 0.000 0.296 353 T C -2.323 172.360 174.700 -0.028 0.000 0.938 353 T CA -1.833 60.237 62.100 -0.050 0.000 1.119 353 T CB 0.377 69.220 68.868 -0.041 0.000 0.891 353 T HN 0.531 nan 8.240 nan 0.000 0.526 354 P HA 0.331 nan 4.420 nan 0.000 0.271 354 P C -1.028 176.271 177.300 -0.003 0.000 1.216 354 P CA 0.037 63.132 63.100 -0.008 0.000 0.771 354 P CB 0.697 32.371 31.700 -0.042 0.000 0.864 355 D N 1.034 121.451 120.400 0.027 0.000 2.792 355 D HA 0.271 4.907 4.640 -0.006 0.000 0.335 355 D C 0.769 177.072 176.300 0.004 0.000 1.353 355 D CA -0.657 53.351 54.000 0.015 0.000 0.839 355 D CB -0.137 40.687 40.800 0.039 0.000 1.396 355 D HN 0.149 nan 8.370 nan 0.000 0.479 356 A N -0.444 122.368 122.820 -0.013 0.000 1.908 356 A HA -0.228 4.088 4.320 -0.006 0.000 0.218 356 A C 1.875 179.416 177.584 -0.071 0.000 1.181 356 A CA 2.148 54.162 52.037 -0.038 0.000 0.627 356 A CB -0.897 18.083 19.000 -0.034 0.000 0.818 356 A HN 0.570 nan 8.150 nan 0.000 0.445 357 Q N -1.486 118.258 119.800 -0.094 0.000 2.435 357 Q HA -0.084 4.253 4.340 -0.006 0.000 0.207 357 Q C -0.356 175.370 176.000 -0.458 0.000 0.956 357 Q CA 0.721 56.369 55.803 -0.258 0.000 0.917 357 Q CB 0.097 28.668 28.738 -0.277 0.000 0.997 357 Q HN 0.897 nan 8.270 nan 0.000 0.497 358 H N -0.421 118.636 119.070 -0.022 0.000 2.597 358 H HA 0.249 4.802 4.556 -0.006 0.000 0.225 358 H C -2.426 172.884 175.328 -0.030 0.000 1.422 358 H CA -1.639 54.397 56.048 -0.020 0.000 1.335 358 H CB 0.805 30.559 29.762 -0.013 0.000 1.783 358 H HN 0.179 nan 8.280 nan 0.000 0.513 359 P HA 0.021 nan 4.420 nan 0.000 0.274 359 P C 0.365 177.655 177.300 -0.017 0.000 1.237 359 P CA -0.424 62.667 63.100 -0.014 0.000 0.793 359 P CB 1.059 32.732 31.700 -0.046 0.000 0.977 360 M N 1.278 120.844 119.600 -0.056 0.000 2.245 360 M HA 0.010 4.487 4.480 -0.006 0.000 0.335 360 M C 0.511 176.778 176.300 -0.056 0.000 1.155 360 M CA 0.706 55.967 55.300 -0.065 0.000 1.055 360 M CB -0.531 32.001 32.600 -0.114 0.000 1.670 360 M HN 0.255 nan 8.290 nan 0.000 0.447 361 L N 3.028 124.234 121.223 -0.028 0.000 2.395 361 L HA 0.496 4.833 4.340 -0.006 0.000 0.269 361 L C 0.252 177.088 176.870 -0.055 0.000 1.133 361 L CA -0.205 54.631 54.840 -0.007 0.000 0.812 361 L CB 0.624 42.724 42.059 0.069 0.000 1.125 361 L HN 0.653 nan 8.230 nan 0.000 0.452 362 R N 1.880 122.364 120.500 -0.028 0.000 2.561 362 R HA 0.339 4.676 4.340 -0.006 0.000 0.266 362 R C -1.635 174.700 176.300 0.058 0.000 1.091 362 R CA -0.577 55.504 56.100 -0.032 0.000 0.927 362 R CB 1.803 32.036 30.300 -0.111 0.000 1.240 362 R HN 0.694 nan 8.270 nan 0.000 0.449 363 Q N 2.465 122.359 119.800 0.158 0.000 2.337 363 Q HA 0.308 4.644 4.340 -0.006 0.000 0.270 363 Q C -1.269 175.003 176.000 0.454 0.000 1.043 363 Q CA -0.719 55.248 55.803 0.274 0.000 0.794 363 Q CB 2.085 31.028 28.738 0.342 0.000 1.281 363 Q HN 0.596 nan 8.270 nan 0.000 0.446 364 E N 2.384 122.792 120.200 0.346 0.000 2.249 364 E HA 0.103 4.450 4.350 -0.006 0.000 0.280 364 E C -1.197 175.598 176.600 0.325 0.000 1.016 364 E CA -0.466 56.142 56.400 0.346 0.000 0.830 364 E CB 1.077 30.871 29.700 0.158 0.000 1.081 364 E HN 0.487 nan 8.360 nan 0.000 0.395 365 W N 5.068 126.294 121.300 -0.123 0.000 2.150 365 W HA 0.093 4.750 4.660 -0.005 0.000 0.341 365 W C -0.101 176.326 176.519 -0.153 0.000 1.276 365 W CA -0.150 56.916 57.345 -0.464 0.000 1.238 365 W CB 0.559 29.385 29.460 -1.057 0.000 1.128 365 W HN 0.481 nan 8.180 nan 0.000 0.581 366 R N 4.147 123.995 120.500 -1.086 0.000 2.710 366 R HA 0.599 4.935 4.340 -0.006 0.000 0.270 366 R C -1.635 173.916 176.300 -1.248 0.000 1.021 366 R CA -1.002 54.526 56.100 -0.954 0.000 0.889 366 R CB 1.805 31.866 30.300 -0.397 0.000 1.243 366 R HN 0.740 nan 8.270 nan 0.000 0.464 367 Q N 0.158 119.429 119.800 -0.882 0.000 2.534 367 Q HA 0.554 4.891 4.340 -0.006 0.000 0.290 367 Q C -2.909 172.934 176.000 -0.262 0.000 0.991 367 Q CA -2.205 53.289 55.803 -0.514 0.000 0.783 367 Q CB 1.985 30.438 28.738 -0.475 0.000 1.470 367 Q HN 0.360 nan 8.270 nan 0.000 0.406 368 P HA 0.041 nan 4.420 nan 0.000 0.263 368 P C 0.568 177.839 177.300 -0.048 0.000 1.168 368 P CA 2.111 65.166 63.100 -0.076 0.000 0.759 368 P CB 0.308 31.984 31.700 -0.040 0.000 0.782 369 G N 1.094 109.879 108.800 -0.024 0.000 2.254 369 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.225 369 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.225 369 G C 0.353 175.272 174.900 0.032 0.000 1.003 369 G CA -0.141 44.971 45.100 0.020 0.000 0.622 369 G HN 0.685 nan 8.290 nan 0.000 0.507 370 c N 2.938 121.520 118.600 -0.030 0.000 2.689 370 c HA 0.648 5.215 4.570 -0.006 0.000 0.409 370 c C 0.974 175.036 174.090 -0.047 0.000 1.293 370 c CA -0.101 56.209 56.329 -0.031 0.000 2.136 370 c CB 0.258 42.698 42.510 -0.117 0.000 2.719 370 c HN 0.729 nan 8.230 nan 0.000 0.644 371 R N 1.620 122.070 120.500 -0.083 0.000 2.670 371 R HA 0.596 4.932 4.340 -0.006 0.000 0.289 371 R C -1.149 175.034 176.300 -0.196 0.000 0.965 371 R CA -0.614 55.415 56.100 -0.118 0.000 0.899 371 R CB 1.126 31.366 30.300 -0.099 0.000 1.173 371 R HN 0.622 nan 8.270 nan 0.000 0.456 372 Q N 1.781 121.489 119.800 -0.153 0.000 2.286 372 Q HA 0.239 4.576 4.340 -0.006 0.000 0.257 372 Q C -0.808 175.068 176.000 -0.207 0.000 0.941 372 Q CA 0.270 55.968 55.803 -0.175 0.000 0.912 372 Q CB 1.235 29.906 28.738 -0.112 0.000 1.192 372 Q HN 0.843 nan 8.270 nan 0.000 0.410 373 T N -0.404 113.963 114.554 -0.311 0.000 2.865 373 T HA 0.341 4.687 4.350 -0.006 0.000 0.294 373 T C 0.162 174.705 174.700 -0.262 0.000 1.119 373 T CA -0.721 61.189 62.100 -0.317 0.000 1.007 373 T CB 0.930 69.313 68.868 -0.809 0.000 1.225 373 T HN 0.494 nan 8.240 nan 0.000 0.515 374 D N 0.481 120.798 120.400 -0.137 0.000 2.239 374 D HA -0.118 4.519 4.640 -0.006 0.000 0.202 374 D C 1.913 178.096 176.300 -0.196 0.000 0.993 374 D CA 1.734 55.675 54.000 -0.099 0.000 0.874 374 D CB -0.194 40.617 40.800 0.018 0.000 0.922 374 D HN 0.585 nan 8.370 nan 0.000 0.464 375 V N -3.927 115.733 119.914 -0.423 0.000 3.483 375 V HA 0.612 4.729 4.120 -0.006 0.000 0.301 375 V C 0.803 176.602 176.094 -0.492 0.000 1.389 375 V CA 0.441 62.452 62.300 -0.482 0.000 1.101 375 V CB 0.169 31.457 31.823 -0.892 0.000 0.971 375 V HN 0.229 nan 8.190 nan 0.000 0.434 376 G N -0.282 108.248 108.800 -0.451 0.000 2.343 376 G HA2 0.081 4.037 3.960 -0.006 0.000 0.465 376 G HA3 0.081 4.037 3.960 -0.006 0.000 0.465 376 G C -0.554 174.119 174.900 -0.378 0.000 1.282 376 G CA -0.352 44.549 45.100 -0.332 0.000 0.996 376 G HN 0.301 nan 8.290 nan 0.000 0.521 377 T N 0.838 115.249 114.554 -0.237 0.000 2.799 377 T HA 0.488 4.835 4.350 -0.006 0.000 0.296 377 T C -0.127 174.462 174.700 -0.185 0.000 0.947 377 T CA 0.364 62.344 62.100 -0.199 0.000 1.141 377 T CB 0.656 69.462 68.868 -0.103 0.000 0.891 377 T HN 0.520 nan 8.240 nan 0.000 0.533 378 L N 3.907 124.971 121.223 -0.265 0.000 2.362 378 L HA 0.479 4.816 4.340 -0.006 0.000 0.275 378 L C -0.500 176.402 176.870 0.053 0.000 0.998 378 L CA -0.424 54.284 54.840 -0.221 0.000 0.820 378 L CB 1.486 43.090 42.059 -0.757 0.000 1.270 378 L HN 0.765 nan 8.230 nan 0.000 0.415 379 c N 4.113 122.894 118.600 0.302 0.000 2.417 379 c HA 0.546 5.113 4.570 -0.006 0.000 0.324 379 c C -2.241 172.105 174.090 0.426 0.000 1.240 379 c CA -1.639 54.898 56.329 0.347 0.000 1.632 379 c CB 1.539 44.233 42.510 0.307 0.000 2.241 379 c HN 0.584 nan 8.230 nan 0.000 0.499 380 P HA -0.071 nan 4.420 nan 0.000 0.263 380 P C 0.426 177.761 177.300 0.060 0.000 1.168 380 P CA 0.510 63.600 63.100 -0.016 0.000 0.759 380 P CB 0.230 31.953 31.700 0.040 0.000 0.782 381 F N 3.583 123.455 119.950 -0.129 0.000 2.031 381 F HA -0.244 4.280 4.527 -0.006 0.000 0.295 381 F C 2.395 178.199 175.800 0.007 0.000 1.133 381 F CA 1.781 59.769 58.000 -0.020 0.000 1.188 381 F CB -0.570 38.409 39.000 -0.035 0.000 0.974 381 F HN 0.238 nan 8.300 nan 0.000 0.473 382 Q N 0.907 120.808 119.800 0.168 0.000 2.077 382 Q HA -0.187 4.150 4.340 -0.006 0.000 0.206 382 Q C 2.085 178.063 176.000 -0.038 0.000 0.989 382 Q CA 2.328 58.166 55.803 0.059 0.000 0.853 382 Q CB -0.918 27.886 28.738 0.110 0.000 0.907 382 Q HN 0.491 nan 8.270 nan 0.000 0.418 383 A N -0.427 122.397 122.820 0.007 0.000 2.066 383 A HA 0.126 4.442 4.320 -0.006 0.000 0.218 383 A C 2.151 179.759 177.584 0.040 0.000 1.157 383 A CA 1.457 53.510 52.037 0.026 0.000 0.670 383 A CB -0.740 18.292 19.000 0.053 0.000 0.804 383 A HN 0.465 nan 8.150 nan 0.000 0.453 384 A N 0.160 122.989 122.820 0.016 0.000 1.872 384 A HA 0.028 4.345 4.320 -0.006 0.000 0.214 384 A C 1.963 179.439 177.584 -0.180 0.000 1.187 384 A CA 1.359 53.424 52.037 0.047 0.000 0.614 384 A CB -0.421 18.642 19.000 0.105 0.000 0.826 384 A HN 0.350 nan 8.150 nan 0.000 0.442 385 I N 0.469 120.828 120.570 -0.350 0.000 2.127 385 I HA -0.207 3.959 4.170 -0.006 0.000 0.241 385 I C 2.557 178.569 176.117 -0.175 0.000 1.075 385 I CA 2.121 63.214 61.300 -0.345 0.000 1.334 385 I CB -1.881 35.865 38.000 -0.423 0.000 1.040 385 I HN 0.252 nan 8.210 nan 0.000 0.405 386 T N 1.279 115.770 114.554 -0.105 0.000 2.699 386 T HA -0.179 4.167 4.350 -0.006 0.000 0.268 386 T C 1.956 176.640 174.700 -0.027 0.000 1.036 386 T CA 1.784 63.856 62.100 -0.046 0.000 1.147 386 T CB -0.306 68.554 68.868 -0.013 0.000 0.862 386 T HN 0.483 nan 8.240 nan 0.000 0.446 387 A N 0.834 123.655 122.820 0.002 0.000 1.929 387 A HA 0.153 4.470 4.320 -0.006 0.000 0.216 387 A C 2.212 179.788 177.584 -0.013 0.000 1.176 387 A CA 0.869 52.941 52.037 0.060 0.000 0.628 387 A CB -0.647 18.484 19.000 0.219 0.000 0.816 387 A HN 0.483 nan 8.150 nan 0.000 0.444 388 L N -0.855 120.278 121.223 -0.150 0.000 2.362 388 L HA -0.034 4.303 4.340 -0.006 0.000 0.219 388 L C 2.305 179.092 176.870 -0.139 0.000 1.134 388 L CA 0.807 55.499 54.840 -0.247 0.000 0.807 388 L CB -0.200 41.608 42.059 -0.419 0.000 0.927 388 L HN 0.498 nan 8.230 nan 0.000 0.447 389 G N -2.001 106.742 108.800 -0.095 0.000 3.044 389 G HA2 -0.055 3.902 3.960 -0.006 0.000 0.223 389 G HA3 -0.055 3.902 3.960 -0.006 0.000 0.223 389 G C 1.310 176.187 174.900 -0.037 0.000 1.123 389 G CA -0.264 44.795 45.100 -0.068 0.000 0.765 389 G HN 0.189 nan 8.290 nan 0.000 0.546 390 Q N 0.074 119.861 119.800 -0.022 0.000 2.152 390 Q HA -0.048 4.288 4.340 -0.006 0.000 0.206 390 Q C 2.390 178.390 176.000 0.001 0.000 0.985 390 Q CA 1.033 56.834 55.803 -0.002 0.000 0.863 390 Q CB -0.012 28.735 28.738 0.015 0.000 0.904 390 Q HN 0.338 nan 8.270 nan 0.000 0.422 391 R N -0.324 120.176 120.500 -0.001 0.000 2.310 391 R HA 0.190 4.527 4.340 -0.006 0.000 0.202 391 R C 0.225 176.520 176.300 -0.008 0.000 0.933 391 R CA -0.255 55.847 56.100 0.004 0.000 1.054 391 R CB 0.293 30.599 30.300 0.011 0.000 0.985 391 R HN 0.208 nan 8.270 nan 0.000 0.489 392 I N 1.653 122.212 120.570 -0.018 0.000 2.710 392 I HA -0.110 4.056 4.170 -0.006 0.000 0.286 392 I C 0.071 176.175 176.117 -0.022 0.000 1.181 392 I CA 0.286 61.571 61.300 -0.026 0.000 1.430 392 I CB 0.437 38.419 38.000 -0.030 0.000 1.367 392 I HN -0.042 nan 8.210 nan 0.000 0.577 393 D N 6.495 126.876 120.400 -0.030 0.000 2.380 393 D HA 0.134 4.770 4.640 -0.006 0.000 0.230 393 D C 1.215 177.500 176.300 -0.024 0.000 1.154 393 D CA -0.406 53.580 54.000 -0.024 0.000 0.859 393 D CB 0.758 41.535 40.800 -0.037 0.000 1.045 393 D HN 0.260 nan 8.370 nan 0.000 0.495 394 R N 3.924 124.414 120.500 -0.016 0.000 2.091 394 R HA -0.090 4.246 4.340 -0.006 0.000 0.238 394 R C -0.914 175.375 176.300 -0.019 0.000 1.136 394 R CA 1.105 57.194 56.100 -0.018 0.000 0.959 394 R CB -1.778 28.514 30.300 -0.012 0.000 0.856 394 R HN 0.490 nan 8.270 nan 0.000 0.437 395 P HA 0.026 nan 4.420 nan 0.000 0.223 395 P C 0.531 177.821 177.300 -0.016 0.000 1.151 395 P CA 1.078 64.173 63.100 -0.009 0.000 0.787 395 P CB 0.097 31.798 31.700 0.002 0.000 0.788 396 S N -0.948 114.736 115.700 -0.027 0.000 2.605 396 S HA 0.298 4.764 4.470 -0.006 0.000 0.217 396 S C 1.082 175.651 174.600 -0.050 0.000 0.958 396 S CA 0.079 58.255 58.200 -0.040 0.000 0.919 396 S CB -0.152 63.011 63.200 -0.061 0.000 0.780 396 S HN 0.095 nan 8.310 nan 0.000 0.507 397 A N 3.166 125.958 122.820 -0.047 0.000 3.218 397 A HA 0.462 4.779 4.320 -0.006 0.000 0.321 397 A C -2.501 175.048 177.584 -0.059 0.000 1.012 397 A CA -1.497 50.505 52.037 -0.057 0.000 0.948 397 A CB -0.015 18.956 19.000 -0.050 0.000 1.050 397 A HN 0.176 nan 8.150 nan 0.000 0.492 398 P HA 0.260 nan 4.420 nan 0.000 0.270 398 P C 0.188 177.439 177.300 -0.081 0.000 1.223 398 P CA 0.169 63.230 63.100 -0.065 0.000 0.785 398 P CB 0.835 32.493 31.700 -0.069 0.000 0.923 399 A N 1.821 124.599 122.820 -0.069 0.000 2.425 399 A HA 0.447 4.763 4.320 -0.006 0.000 0.249 399 A C 0.255 177.781 177.584 -0.096 0.000 1.084 399 A CA -0.332 51.660 52.037 -0.074 0.000 0.781 399 A CB -0.030 18.935 19.000 -0.059 0.000 1.019 399 A HN 0.498 nan 8.150 nan 0.000 0.490 400 V N 0.394 120.241 119.914 -0.111 0.000 2.680 400 V HA 0.837 4.954 4.120 -0.006 0.000 0.309 400 V C 0.207 176.232 176.094 -0.115 0.000 1.052 400 V CA -0.383 61.839 62.300 -0.130 0.000 0.908 400 V CB 1.416 33.129 31.823 -0.184 0.000 1.001 400 V HN 1.645 nan 8.190 nan 0.000 0.431 401 A N 5.334 128.088 122.820 -0.110 0.000 2.395 401 A HA 0.475 4.792 4.320 -0.006 0.000 0.286 401 A C 0.809 178.317 177.584 -0.128 0.000 1.193 401 A CA 0.111 52.082 52.037 -0.110 0.000 0.852 401 A CB 0.295 19.238 19.000 -0.096 0.000 1.118 401 A HN 1.341 nan 8.150 nan 0.000 0.524 402 M N 4.221 123.732 119.600 -0.147 0.000 2.175 402 M HA -0.017 4.460 4.480 -0.006 0.000 0.264 402 M C 0.444 176.607 176.300 -0.228 0.000 1.063 402 M CA 1.626 56.834 55.300 -0.153 0.000 1.119 402 M CB -0.178 32.336 32.600 -0.144 0.000 1.377 402 M HN 0.329 nan 8.290 nan 0.000 0.415 403 V N 2.803 122.505 119.914 -0.354 0.000 2.415 403 V HA 0.115 4.232 4.120 -0.006 0.000 0.267 403 V C 0.407 176.399 176.094 -0.170 0.000 1.042 403 V CA -0.420 61.591 62.300 -0.482 0.000 1.000 403 V CB -0.379 31.129 31.823 -0.525 0.000 1.015 403 V HN 0.295 nan 8.190 nan 0.000 0.478 404 L N 8.231 129.454 121.223 -0.000 0.000 2.473 404 L HA 0.275 4.611 4.340 -0.006 0.000 0.268 404 L C -1.303 175.556 176.870 -0.019 0.000 1.215 404 L CA -1.219 53.633 54.840 0.021 0.000 0.823 404 L CB 0.355 42.473 42.059 0.099 0.000 1.099 404 L HN 0.486 nan 8.230 nan 0.000 0.483 405 P HA 0.132 nan 4.420 nan 0.000 0.274 405 P C -0.766 176.530 177.300 -0.006 0.000 1.260 405 P CA -0.483 62.604 63.100 -0.022 0.000 0.793 405 P CB 0.763 32.452 31.700 -0.020 0.000 1.048 406 K N 0.000 120.399 120.400 -0.001 0.000 2.780 406 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 406 K CA 0.000 56.288 56.287 0.002 0.000 0.838 406 K CB 0.000 32.516 32.500 0.026 0.000 1.064 406 K HN 0.000 nan 8.250 nan 0.000 0.543