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 3mp5_1_C DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPMDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK NINCSIEESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGXXX XXXXXSGNLA DATA SEQUENCE TEDLVYMLEG LGIHTGVNLQ KLLEAGNFIC QALNRKTSSK VAQATC 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.694 174.700 -0.009 0.000 1.109 28 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 28 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 29 L N 4.136 125.353 121.223 -0.009 0.000 2.439 29 L HA 0.516 4.846 4.340 -0.017 0.000 0.269 29 L C -1.799 175.067 176.870 -0.007 0.000 1.179 29 L CA -1.829 53.005 54.840 -0.009 0.000 0.828 29 L CB -0.010 42.043 42.059 -0.010 0.000 1.106 29 L HN 0.526 nan 8.230 nan 0.000 0.467 30 P HA 0.172 nan 4.420 nan 0.000 0.277 30 P C -0.368 176.933 177.300 0.003 0.000 1.240 30 P CA -0.619 62.479 63.100 -0.003 0.000 0.798 30 P CB 1.271 32.968 31.700 -0.004 0.000 0.979 31 K N 1.247 121.651 120.400 0.008 0.000 2.103 31 K HA -0.040 4.270 4.320 -0.017 0.000 0.204 31 K C 1.097 177.718 176.600 0.035 0.000 1.052 31 K CA 1.308 57.604 56.287 0.015 0.000 0.945 31 K CB 0.000 32.506 32.500 0.010 0.000 0.722 31 K HN 0.624 nan 8.250 nan 0.000 0.443 32 R N -0.036 120.486 120.500 0.038 0.000 2.673 32 R HA 0.529 4.859 4.340 -0.017 0.000 0.281 32 R C -1.018 175.296 176.300 0.024 0.000 0.991 32 R CA -0.692 55.442 56.100 0.058 0.000 0.896 32 R CB 1.619 31.980 30.300 0.102 0.000 1.201 32 R HN -0.294 nan 8.270 nan 0.000 0.457 33 V N 2.458 122.374 119.914 0.005 0.000 2.448 33 V HA 0.298 4.408 4.120 -0.017 0.000 0.295 33 V C -0.064 176.014 176.094 -0.026 0.000 1.025 33 V CA -0.831 61.461 62.300 -0.015 0.000 0.859 33 V CB 1.814 33.622 31.823 -0.026 0.000 0.988 33 V HN 0.664 nan 8.190 nan 0.000 0.431 34 K N 5.931 126.319 120.400 -0.020 0.000 2.284 34 K HA 0.429 4.738 4.320 -0.017 0.000 0.287 34 K C -0.659 175.919 176.600 -0.036 0.000 1.081 34 K CA -0.311 55.961 56.287 -0.025 0.000 0.910 34 K CB 0.366 32.861 32.500 -0.008 0.000 1.088 34 K HN 0.609 nan 8.250 nan 0.000 0.478 35 I N 4.632 125.173 120.570 -0.048 0.000 2.371 35 I HA 0.069 4.229 4.170 -0.017 0.000 0.290 35 I C -0.114 175.975 176.117 -0.046 0.000 1.028 35 I CA -0.797 60.473 61.300 -0.049 0.000 1.345 35 I CB 1.582 39.547 38.000 -0.058 0.000 1.407 35 I HN 0.216 nan 8.210 nan 0.000 0.501 36 V N 6.011 125.905 119.914 -0.033 0.000 2.277 36 V HA 0.120 4.229 4.120 -0.017 0.000 0.269 36 V C 0.218 176.309 176.094 -0.005 0.000 1.036 36 V CA -0.603 61.686 62.300 -0.019 0.000 0.821 36 V CB 0.909 32.729 31.823 -0.004 0.000 1.052 36 V HN 0.666 nan 8.190 nan 0.000 0.462 37 E N 4.210 124.396 120.200 -0.024 0.000 2.299 37 E HA 0.147 4.487 4.350 -0.017 0.000 0.272 37 E C 0.535 177.146 176.600 0.019 0.000 1.043 37 E CA -0.021 56.370 56.400 -0.015 0.000 0.895 37 E CB 1.287 30.965 29.700 -0.035 0.000 1.011 37 E HN 0.517 nan 8.360 nan 0.000 0.432 38 V N 2.462 122.399 119.914 0.038 0.000 3.276 38 V HA 0.413 4.523 4.120 -0.017 0.000 0.319 38 V C 1.423 177.549 176.094 0.053 0.000 1.427 38 V CA 0.384 62.728 62.300 0.073 0.000 1.102 38 V CB 0.214 32.127 31.823 0.150 0.000 1.020 38 V HN 0.611 nan 8.190 nan 0.000 0.456 39 G N 2.596 111.414 108.800 0.031 0.000 2.514 39 G HA2 -0.160 3.790 3.960 -0.017 0.000 0.217 39 G HA3 -0.160 3.790 3.960 -0.017 0.000 0.217 39 G C 0.244 175.169 174.900 0.041 0.000 1.198 39 G CA 1.623 46.741 45.100 0.030 0.000 0.780 39 G HN 0.616 nan 8.290 nan 0.000 0.565 40 P HA -0.084 nan 4.420 nan 0.000 0.223 40 P C 1.531 178.863 177.300 0.052 0.000 1.144 40 P CA 1.194 64.328 63.100 0.056 0.000 0.783 40 P CB 0.102 31.843 31.700 0.069 0.000 0.771 41 M N 0.113 119.742 119.600 0.050 0.000 2.886 41 M HA 0.075 4.544 4.480 -0.017 0.000 0.199 41 M C 1.580 177.895 176.300 0.025 0.000 1.435 41 M CA 1.256 56.578 55.300 0.036 0.000 1.387 41 M CB -1.292 31.327 32.600 0.032 0.000 0.981 41 M HN -0.271 nan 8.290 nan 0.000 0.533 42 D N 0.140 120.558 120.400 0.030 0.000 2.265 42 D HA -0.075 4.555 4.640 -0.017 0.000 0.208 42 D C 1.673 178.012 176.300 0.064 0.000 0.977 42 D CA 1.519 55.549 54.000 0.050 0.000 0.871 42 D CB -0.221 40.653 40.800 0.123 0.000 0.925 42 D HN 0.603 nan 8.370 nan 0.000 0.485 43 G N 0.286 109.117 108.800 0.051 0.000 2.454 43 G HA2 -0.141 3.809 3.960 -0.017 0.000 0.214 43 G HA3 -0.141 3.809 3.960 -0.017 0.000 0.214 43 G C 1.490 176.410 174.900 0.033 0.000 1.217 43 G CA 0.467 45.592 45.100 0.041 0.000 0.799 43 G HN 0.227 nan 8.290 nan 0.000 0.538 44 L N 1.146 122.387 121.223 0.030 0.000 2.023 44 L HA -0.063 4.267 4.340 -0.017 0.000 0.205 44 L C 2.832 179.715 176.870 0.021 0.000 1.073 44 L CA 1.942 56.796 54.840 0.023 0.000 0.745 44 L CB -1.684 40.390 42.059 0.025 0.000 0.900 44 L HN 0.520 nan 8.230 nan 0.000 0.435 45 Q N 0.596 120.410 119.800 0.023 0.000 2.250 45 Q HA -0.306 4.024 4.340 -0.017 0.000 0.215 45 Q C 1.443 177.456 176.000 0.021 0.000 1.002 45 Q CA 2.691 58.508 55.803 0.023 0.000 0.910 45 Q CB -0.091 28.655 28.738 0.014 0.000 0.939 45 Q HN 0.529 nan 8.270 nan 0.000 0.416 46 N N -0.038 118.673 118.700 0.019 0.000 2.405 46 N HA 0.048 4.778 4.740 -0.017 0.000 0.175 46 N C -0.409 175.107 175.510 0.010 0.000 1.051 46 N CA 0.325 53.384 53.050 0.013 0.000 0.899 46 N CB 0.292 38.786 38.487 0.012 0.000 1.000 46 N HN 0.220 nan 8.380 nan 0.000 0.451 47 E N 0.811 121.018 120.200 0.010 0.000 2.299 47 E HA 0.054 4.393 4.350 -0.017 0.000 0.272 47 E C 0.481 177.083 176.600 0.003 0.000 1.043 47 E CA 0.031 56.433 56.400 0.004 0.000 0.895 47 E CB 0.640 30.341 29.700 0.002 0.000 1.011 47 E HN -0.000 nan 8.360 nan 0.000 0.432 48 K N 1.901 122.301 120.400 -0.000 0.000 2.063 48 K HA -0.074 4.236 4.320 -0.017 0.000 0.208 48 K C 0.178 176.777 176.600 -0.003 0.000 1.048 48 K CA 0.877 57.164 56.287 0.000 0.000 0.928 48 K CB -0.080 32.419 32.500 -0.002 0.000 0.713 48 K HN 0.413 nan 8.250 nan 0.000 0.442 49 N N 2.599 121.294 118.700 -0.008 0.000 2.423 49 N HA -0.002 4.728 4.740 -0.017 0.000 0.275 49 N C -0.055 175.449 175.510 -0.010 0.000 1.283 49 N CA 0.271 53.313 53.050 -0.012 0.000 0.932 49 N CB 0.061 38.536 38.487 -0.020 0.000 1.185 49 N HN 0.292 nan 8.380 nan 0.000 0.483 50 I N -0.437 120.128 120.570 -0.009 0.000 2.529 50 I HA 0.298 4.457 4.170 -0.017 0.000 0.284 50 I C 0.643 176.753 176.117 -0.011 0.000 1.082 50 I CA -0.906 60.390 61.300 -0.007 0.000 1.406 50 I CB 0.752 38.749 38.000 -0.005 0.000 1.405 50 I HN 0.028 nan 8.210 nan 0.000 0.548 51 V N 2.350 122.260 119.914 -0.008 0.000 2.975 51 V HA 0.703 4.813 4.120 -0.017 0.000 0.318 51 V C 0.411 176.505 176.094 -0.001 0.000 1.077 51 V CA -0.541 61.754 62.300 -0.007 0.000 1.000 51 V CB 1.313 33.137 31.823 0.001 0.000 1.066 51 V HN 0.982 nan 8.190 nan 0.000 0.452 52 S N 0.743 116.446 115.700 0.005 0.000 2.610 52 S HA 0.294 4.754 4.470 -0.017 0.000 0.273 52 S C 0.962 175.575 174.600 0.021 0.000 1.274 52 S CA 0.268 58.473 58.200 0.009 0.000 1.023 52 S CB 1.056 64.264 63.200 0.013 0.000 0.962 52 S HN 0.884 nan 8.310 nan 0.000 0.523 53 T N 3.252 117.811 114.554 0.008 0.000 2.652 53 T HA -0.038 4.302 4.350 -0.017 0.000 0.267 53 T C -0.719 173.998 174.700 0.029 0.000 1.039 53 T CA 1.817 63.922 62.100 0.008 0.000 1.153 53 T CB -1.442 67.420 68.868 -0.010 0.000 0.863 53 T HN 0.718 nan 8.240 nan 0.000 0.428 54 P HA -0.006 nan 4.420 nan 0.000 0.218 54 P C 1.566 178.919 177.300 0.088 0.000 1.148 54 P CA 0.853 63.981 63.100 0.047 0.000 0.822 54 P CB -0.192 31.534 31.700 0.044 0.000 0.784 55 V N 0.526 120.510 119.914 0.116 0.000 2.453 55 V HA -0.151 3.958 4.120 -0.017 0.000 0.247 55 V C 2.658 178.879 176.094 0.212 0.000 1.048 55 V CA 1.694 64.125 62.300 0.218 0.000 1.049 55 V CB -0.941 30.968 31.823 0.143 0.000 0.672 55 V HN 0.126 nan 8.190 nan 0.000 0.457 56 K N -0.118 120.350 120.400 0.115 0.000 2.057 56 K HA -0.032 4.278 4.320 -0.017 0.000 0.206 56 K C 2.046 178.691 176.600 0.074 0.000 1.050 56 K CA 1.398 57.740 56.287 0.091 0.000 0.935 56 K CB -0.231 32.300 32.500 0.052 0.000 0.715 56 K HN 0.378 nan 8.250 nan 0.000 0.439 57 I N 1.330 121.932 120.570 0.052 0.000 2.226 57 I HA -0.301 3.858 4.170 -0.017 0.000 0.245 57 I C 2.555 178.677 176.117 0.009 0.000 1.100 57 I CA 1.243 62.559 61.300 0.028 0.000 1.374 57 I CB -0.242 37.769 38.000 0.018 0.000 1.057 57 I HN 0.166 nan 8.210 nan 0.000 0.413 58 K N 0.959 121.356 120.400 -0.005 0.000 2.026 58 K HA -0.234 4.076 4.320 -0.017 0.000 0.208 58 K C 2.213 178.716 176.600 -0.162 0.000 1.048 58 K CA 1.431 57.643 56.287 -0.124 0.000 0.929 58 K CB -0.138 32.213 32.500 -0.249 0.000 0.713 58 K HN 0.096 nan 8.250 nan 0.000 0.439 59 L N 1.756 122.955 121.223 -0.041 0.000 1.989 59 L HA -0.176 4.153 4.340 -0.017 0.000 0.211 59 L C 1.939 178.806 176.870 -0.006 0.000 1.071 59 L CA 1.706 56.557 54.840 0.019 0.000 0.749 59 L CB -0.441 41.708 42.059 0.150 0.000 0.890 59 L HN 0.247 nan 8.230 nan 0.000 0.431 60 I N -0.310 120.272 120.570 0.019 0.000 2.264 60 I HA -0.284 3.875 4.170 -0.017 0.000 0.248 60 I C 1.962 178.068 176.117 -0.019 0.000 1.111 60 I CA 1.338 62.658 61.300 0.034 0.000 1.382 60 I CB -0.613 37.437 38.000 0.083 0.000 1.060 60 I HN 0.319 nan 8.210 nan 0.000 0.418 61 D N 0.629 121.007 120.400 -0.036 0.000 2.117 61 D HA -0.140 4.490 4.640 -0.017 0.000 0.198 61 D C 2.297 178.516 176.300 -0.136 0.000 0.982 61 D CA 1.310 55.278 54.000 -0.054 0.000 0.828 61 D CB -0.154 40.670 40.800 0.040 0.000 0.967 61 D HN 0.283 nan 8.370 nan 0.000 0.464 62 M N -0.069 119.461 119.600 -0.116 0.000 2.086 62 M HA -0.102 4.368 4.480 -0.017 0.000 0.261 62 M C 2.240 178.466 176.300 -0.123 0.000 1.067 62 M CA 1.062 56.294 55.300 -0.113 0.000 1.116 62 M CB -0.263 32.261 32.600 -0.127 0.000 1.348 62 M HN -0.016 nan 8.290 nan 0.000 0.407 63 L N -0.527 120.630 121.223 -0.110 0.000 2.129 63 L HA -0.239 4.091 4.340 -0.017 0.000 0.212 63 L C 2.493 179.243 176.870 -0.199 0.000 1.087 63 L CA 1.090 55.863 54.840 -0.111 0.000 0.757 63 L CB -0.757 41.260 42.059 -0.071 0.000 0.896 63 L HN 0.304 nan 8.230 nan 0.000 0.434 64 S N -0.474 115.021 115.700 -0.342 0.000 2.383 64 S HA -0.157 4.303 4.470 -0.017 0.000 0.227 64 S C 1.699 175.947 174.600 -0.585 0.000 1.026 64 S CA 1.133 58.932 58.200 -0.667 0.000 0.981 64 S CB -0.197 62.141 63.200 -1.437 0.000 0.818 64 S HN 0.514 nan 8.310 nan 0.000 0.472 65 E N 1.318 121.302 120.200 -0.360 0.000 2.358 65 E HA 0.122 4.462 4.350 -0.017 0.000 0.195 65 E C 1.994 178.573 176.600 -0.034 0.000 1.010 65 E CA 0.570 56.941 56.400 -0.049 0.000 0.856 65 E CB -0.138 29.592 29.700 0.050 0.000 0.795 65 E HN 0.527 nan 8.360 nan 0.000 0.504 66 A N 0.564 123.335 122.820 -0.082 0.000 2.067 66 A HA 0.180 4.490 4.320 -0.017 0.000 0.217 66 A C 1.903 179.457 177.584 -0.051 0.000 1.156 66 A CA 1.141 53.147 52.037 -0.052 0.000 0.683 66 A CB -0.095 18.871 19.000 -0.057 0.000 0.808 66 A HN 0.357 nan 8.150 nan 0.000 0.455 67 G N -2.201 106.556 108.800 -0.071 0.000 2.192 67 G HA2 -0.124 3.826 3.960 -0.017 0.000 0.193 67 G HA3 -0.124 3.826 3.960 -0.017 0.000 0.193 67 G C -0.010 174.840 174.900 -0.082 0.000 0.999 67 G CA -0.105 44.962 45.100 -0.055 0.000 0.659 67 G HN 0.238 nan 8.290 nan 0.000 0.503 68 L N 2.204 123.360 121.223 -0.111 0.000 2.559 68 L HA 0.211 4.541 4.340 -0.017 0.000 0.282 68 L C 2.061 178.848 176.870 -0.139 0.000 1.232 68 L CA 1.632 56.399 54.840 -0.121 0.000 0.885 68 L CB 0.863 42.841 42.059 -0.133 0.000 1.131 68 L HN 0.567 nan 8.230 nan 0.000 0.498 69 S N 1.952 117.582 115.700 -0.117 0.000 2.503 69 S HA 0.119 4.578 4.470 -0.017 0.000 0.217 69 S C 0.337 174.838 174.600 -0.164 0.000 0.999 69 S CA 0.203 58.336 58.200 -0.111 0.000 0.914 69 S CB 0.214 63.379 63.200 -0.059 0.000 0.782 69 S HN 0.533 nan 8.310 nan 0.000 0.520 70 V N -0.883 118.927 119.914 -0.173 0.000 2.777 70 V HA 0.717 4.826 4.120 -0.017 0.000 0.306 70 V C -1.664 174.320 176.094 -0.182 0.000 1.112 70 V CA -1.176 61.010 62.300 -0.191 0.000 0.917 70 V CB 1.685 33.459 31.823 -0.082 0.000 1.018 70 V HN 0.305 nan 8.190 nan 0.000 0.426 71 I N 3.627 124.057 120.570 -0.233 0.000 2.468 71 I HA 0.425 4.585 4.170 -0.017 0.000 0.284 71 I C 0.055 176.178 176.117 0.010 0.000 1.038 71 I CA -0.389 60.846 61.300 -0.108 0.000 1.083 71 I CB 1.976 39.905 38.000 -0.119 0.000 1.223 71 I HN 0.811 nan 8.210 nan 0.000 0.443 72 E N 4.390 124.618 120.200 0.047 0.000 2.168 72 E HA 0.014 4.353 4.350 -0.017 0.000 0.254 72 E C 0.630 177.298 176.600 0.113 0.000 1.228 72 E CA 0.101 56.557 56.400 0.094 0.000 0.956 72 E CB 0.609 30.370 29.700 0.102 0.000 1.031 72 E HN 0.615 nan 8.360 nan 0.000 0.441 73 T N 2.324 116.974 114.554 0.161 0.000 2.614 73 T HA -0.096 4.243 4.350 -0.017 0.000 0.263 73 T C 0.887 175.662 174.700 0.125 0.000 1.055 73 T CA 1.436 63.639 62.100 0.171 0.000 1.162 73 T CB 0.043 69.046 68.868 0.225 0.000 0.863 73 T HN 0.486 nan 8.240 nan 0.000 0.414 74 T N -0.808 113.828 114.554 0.136 0.000 2.648 74 T HA 0.495 4.834 4.350 -0.017 0.000 0.304 74 T C -1.974 172.791 174.700 0.109 0.000 1.312 74 T CA -0.621 61.534 62.100 0.091 0.000 1.023 74 T CB 1.674 70.569 68.868 0.045 0.000 1.612 74 T HN 0.069 nan 8.240 nan 0.000 0.487 75 S N 0.609 116.341 115.700 0.054 0.000 2.659 75 S HA 0.583 5.043 4.470 -0.017 0.000 0.312 75 S C -1.189 173.382 174.600 -0.050 0.000 1.114 75 S CA -0.567 57.683 58.200 0.084 0.000 1.063 75 S CB -0.050 63.185 63.200 0.059 0.000 0.996 75 S HN 0.495 nan 8.310 nan 0.000 0.478 76 F N 4.649 124.519 119.950 -0.133 0.000 2.661 76 F HA 0.354 4.873 4.527 -0.013 0.000 0.356 76 F C 0.438 176.155 175.800 -0.139 0.000 1.244 76 F CA -0.014 57.714 58.000 -0.454 0.000 1.290 76 F CB 0.448 39.268 39.000 -0.300 0.000 1.677 76 F HN 0.336 nan 8.300 nan 0.000 0.649 77 V N 0.921 120.870 119.914 0.058 0.000 3.001 77 V HA 0.445 4.555 4.120 -0.017 0.000 0.314 77 V C 0.054 176.251 176.094 0.171 0.000 1.099 77 V CA -0.862 61.575 62.300 0.227 0.000 0.989 77 V CB 2.199 34.251 31.823 0.381 0.000 1.040 77 V HN 0.310 nan 8.190 nan 0.000 0.434 78 S N 5.010 120.755 115.700 0.075 0.000 2.784 78 S HA 0.068 4.527 4.470 -0.017 0.000 0.322 78 S C -1.663 172.968 174.600 0.051 0.000 1.234 78 S CA 0.129 58.288 58.200 -0.069 0.000 1.064 78 S CB 0.532 63.445 63.200 -0.479 0.000 0.787 78 S HN 0.713 nan 8.310 nan 0.000 0.506 79 P HA -0.021 nan 4.420 nan 0.000 0.236 79 P C 0.722 178.046 177.300 0.040 0.000 1.172 79 P CA 0.658 63.789 63.100 0.051 0.000 0.759 79 P CB 0.185 31.891 31.700 0.010 0.000 0.843 80 K N -2.364 118.048 120.400 0.021 0.000 2.262 80 K HA 0.070 4.380 4.320 -0.017 0.000 0.200 80 K C 1.666 178.364 176.600 0.163 0.000 1.058 80 K CA 0.652 56.964 56.287 0.042 0.000 0.974 80 K CB -0.972 31.512 32.500 -0.028 0.000 0.910 80 K HN 0.147 nan 8.250 nan 0.000 0.484 81 W N 1.485 122.809 121.300 0.040 0.000 2.364 81 W HA -0.035 4.626 4.660 0.000 0.000 0.281 81 W C 0.586 177.128 176.519 0.038 0.000 1.219 81 W CA 0.589 57.956 57.345 0.038 0.000 1.220 81 W CB -0.155 29.338 29.460 0.055 0.000 1.127 81 W HN -0.207 nan 8.180 nan 0.000 0.556 82 V N 1.759 121.831 119.914 0.264 0.000 2.770 82 V HA 0.128 4.237 4.120 -0.017 0.000 0.280 82 V C -1.584 174.579 176.094 0.115 0.000 1.189 82 V CA -1.241 61.154 62.300 0.159 0.000 0.932 82 V CB 1.949 33.861 31.823 0.149 0.000 1.065 82 V HN -0.292 nan 8.190 nan 0.000 0.462 83 P HA -0.156 nan 4.420 nan 0.000 0.216 83 P C 1.190 178.506 177.300 0.027 0.000 1.153 83 P CA 1.365 64.490 63.100 0.042 0.000 0.848 83 P CB 0.445 32.162 31.700 0.028 0.000 0.787 84 Q N -0.761 119.057 119.800 0.030 0.000 2.242 84 Q HA -0.130 4.200 4.340 -0.017 0.000 0.211 84 Q C 2.004 178.014 176.000 0.017 0.000 0.992 84 Q CA 1.674 57.489 55.803 0.019 0.000 0.889 84 Q CB -0.793 27.959 28.738 0.023 0.000 0.913 84 Q HN 0.254 nan 8.270 nan 0.000 0.422 85 M N -0.979 118.646 119.600 0.041 0.000 2.494 85 M HA 0.180 4.650 4.480 -0.017 0.000 0.232 85 M C 1.611 177.935 176.300 0.040 0.000 1.137 85 M CA 0.543 55.877 55.300 0.058 0.000 1.012 85 M CB -0.620 32.042 32.600 0.103 0.000 1.567 85 M HN 0.287 nan 8.290 nan 0.000 0.486 86 G N 2.255 111.033 108.800 -0.037 0.000 2.491 86 G HA2 -0.259 3.691 3.960 -0.017 0.000 0.218 86 G HA3 -0.259 3.691 3.960 -0.017 0.000 0.218 86 G C 0.789 175.412 174.900 -0.461 0.000 1.180 86 G CA 1.315 46.308 45.100 -0.178 0.000 0.774 86 G HN 0.583 nan 8.290 nan 0.000 0.562 87 D N 0.933 121.161 120.400 -0.287 0.000 2.358 87 D HA -0.035 4.594 4.640 -0.017 0.000 0.241 87 D C 1.666 177.774 176.300 -0.320 0.000 1.094 87 D CA 0.864 54.694 54.000 -0.283 0.000 0.907 87 D CB -1.010 39.709 40.800 -0.134 0.000 0.893 87 D HN 0.663 nan 8.370 nan 0.000 0.528 88 H N -0.501 118.425 119.070 -0.240 0.000 2.362 88 H HA -0.196 4.352 4.556 -0.014 0.000 0.294 88 H C 1.463 176.510 175.328 -0.468 0.000 1.113 88 H CA 2.074 57.862 56.048 -0.433 0.000 1.253 88 H CB -1.414 27.891 29.762 -0.762 0.000 1.363 88 H HN 0.065 nan 8.280 nan 0.000 0.494 89 T N 1.168 115.624 114.554 -0.164 0.000 2.674 89 T HA -0.168 4.172 4.350 -0.017 0.000 0.265 89 T C 1.748 176.486 174.700 0.063 0.000 1.039 89 T CA 1.677 63.828 62.100 0.085 0.000 1.150 89 T CB -0.167 68.784 68.868 0.137 0.000 0.864 89 T HN 0.782 nan 8.240 nan 0.000 0.427 90 E N 1.336 121.526 120.200 -0.016 0.000 2.358 90 E HA -0.008 4.332 4.350 -0.017 0.000 0.195 90 E C 2.146 178.746 176.600 -0.000 0.000 1.010 90 E CA 0.505 56.904 56.400 -0.002 0.000 0.856 90 E CB -0.572 29.115 29.700 -0.022 0.000 0.795 90 E HN 0.338 nan 8.360 nan 0.000 0.504 91 V N 1.537 121.443 119.914 -0.014 0.000 2.358 91 V HA -0.223 3.887 4.120 -0.017 0.000 0.246 91 V C 2.427 178.538 176.094 0.028 0.000 1.047 91 V CA 1.504 63.805 62.300 0.001 0.000 1.035 91 V CB -0.536 31.283 31.823 -0.007 0.000 0.658 91 V HN 0.196 nan 8.190 nan 0.000 0.452 92 L N 0.144 121.408 121.223 0.068 0.000 2.056 92 L HA -0.118 4.212 4.340 -0.017 0.000 0.207 92 L C 2.325 179.222 176.870 0.045 0.000 1.078 92 L CA 1.945 56.846 54.840 0.103 0.000 0.749 92 L CB -0.664 41.547 42.059 0.254 0.000 0.901 92 L HN 0.204 nan 8.230 nan 0.000 0.433 93 K N -0.876 119.556 120.400 0.053 0.000 2.155 93 K HA 0.010 4.319 4.320 -0.017 0.000 0.203 93 K C 1.946 178.544 176.600 -0.003 0.000 1.052 93 K CA 0.980 57.282 56.287 0.024 0.000 0.948 93 K CB -0.503 32.019 32.500 0.035 0.000 0.728 93 K HN 0.512 nan 8.250 nan 0.000 0.448 94 G N 2.313 111.112 108.800 -0.002 0.000 2.448 94 G HA2 -0.062 3.887 3.960 -0.017 0.000 0.218 94 G HA3 -0.062 3.887 3.960 -0.017 0.000 0.218 94 G C 0.869 175.758 174.900 -0.019 0.000 1.135 94 G CA 0.075 45.170 45.100 -0.008 0.000 0.784 94 G HN 0.327 nan 8.290 nan 0.000 0.543 95 I N -1.176 119.370 120.570 -0.041 0.000 2.634 95 I HA 0.290 4.450 4.170 -0.017 0.000 0.284 95 I C -0.256 175.810 176.117 -0.085 0.000 1.124 95 I CA -0.715 60.545 61.300 -0.067 0.000 1.417 95 I CB 0.614 38.536 38.000 -0.130 0.000 1.396 95 I HN -0.026 nan 8.210 nan 0.000 0.571 96 Q N 4.838 124.641 119.800 0.005 0.000 2.271 96 Q HA 0.139 4.468 4.340 -0.017 0.000 0.273 96 Q C -0.641 175.388 176.000 0.048 0.000 1.051 96 Q CA -0.366 55.479 55.803 0.070 0.000 0.901 96 Q CB 0.625 29.508 28.738 0.241 0.000 1.174 96 Q HN 0.405 nan 8.270 nan 0.000 0.385 97 K N 3.524 123.901 120.400 -0.038 0.000 2.155 97 K HA 0.143 4.453 4.320 -0.017 0.000 0.240 97 K C -0.572 176.137 176.600 0.183 0.000 1.193 97 K CA -0.124 56.127 56.287 -0.060 0.000 1.104 97 K CB -0.548 31.914 32.500 -0.064 0.000 1.558 97 K HN 0.380 nan 8.250 nan 0.000 0.313 98 F N 2.360 122.376 119.950 0.111 0.000 2.629 98 F HA -0.004 4.513 4.527 -0.018 0.000 0.377 98 F C -1.334 174.562 175.800 0.160 0.000 1.101 98 F CA -1.419 56.675 58.000 0.157 0.000 1.301 98 F CB -0.381 38.744 39.000 0.209 0.000 1.062 98 F HN 0.240 nan 8.300 nan 0.000 0.583 99 P HA 0.231 nan 4.420 nan 0.000 0.271 99 P C 0.554 177.944 177.300 0.150 0.000 1.226 99 P CA 0.801 63.981 63.100 0.135 0.000 0.765 99 P CB 0.696 32.430 31.700 0.058 0.000 0.835 100 G N 2.879 111.751 108.800 0.119 0.000 2.176 100 G HA2 -0.224 3.726 3.960 -0.017 0.000 0.253 100 G HA3 -0.224 3.726 3.960 -0.017 0.000 0.253 100 G C 0.088 175.025 174.900 0.062 0.000 0.979 100 G CA -0.421 44.728 45.100 0.082 0.000 0.641 100 G HN 0.485 nan 8.290 nan 0.000 0.530 101 I N 1.213 121.841 120.570 0.096 0.000 2.377 101 I HA 0.320 4.480 4.170 -0.017 0.000 0.293 101 I C -0.290 175.731 176.117 -0.160 0.000 0.987 101 I CA -0.934 60.323 61.300 -0.072 0.000 1.185 101 I CB 1.435 39.357 38.000 -0.130 0.000 1.341 101 I HN 0.023 nan 8.210 nan 0.000 0.455 102 N N 5.158 123.705 118.700 -0.254 0.000 2.479 102 N HA 0.319 5.049 4.740 -0.017 0.000 0.285 102 N C -1.222 174.070 175.510 -0.363 0.000 1.075 102 N CA -0.211 52.744 53.050 -0.158 0.000 0.967 102 N CB 0.689 39.136 38.487 -0.065 0.000 1.137 102 N HN 0.387 nan 8.380 nan 0.000 0.472 103 Y N 1.162 121.489 120.300 0.045 0.000 2.553 103 Y HA 0.307 4.847 4.550 -0.017 0.000 0.369 103 Y C -2.036 173.905 175.900 0.069 0.000 0.964 103 Y CA -1.995 56.136 58.100 0.053 0.000 1.156 103 Y CB 0.244 38.739 38.460 0.057 0.000 1.218 103 Y HN 0.439 nan 8.280 nan 0.000 0.630 104 P HA 0.104 nan 4.420 nan 0.000 0.269 104 P C -0.376 177.026 177.300 0.169 0.000 1.217 104 P CA 0.252 63.438 63.100 0.142 0.000 0.783 104 P CB 2.022 33.794 31.700 0.120 0.000 0.898 105 V N -1.086 118.932 119.914 0.174 0.000 2.971 105 V HA 0.434 4.543 4.120 -0.017 0.000 0.309 105 V C -0.503 175.726 176.094 0.225 0.000 1.130 105 V CA -1.366 61.066 62.300 0.221 0.000 0.964 105 V CB 1.558 33.574 31.823 0.321 0.000 1.029 105 V HN 0.154 nan 8.190 nan 0.000 0.427 106 L N 3.462 124.826 121.223 0.235 0.000 2.416 106 L HA 0.616 4.946 4.340 -0.017 0.000 0.272 106 L C 0.897 178.002 176.870 0.393 0.000 1.161 106 L CA 1.035 56.048 54.840 0.289 0.000 0.845 106 L CB 1.204 43.331 42.059 0.114 0.000 1.119 106 L HN 1.095 nan 8.230 nan 0.000 0.464 107 T N 0.213 115.035 114.554 0.448 0.000 3.103 107 T HA 0.337 4.677 4.350 -0.017 0.000 0.352 107 T C -1.941 172.967 174.700 0.346 0.000 1.048 107 T CA -1.179 61.136 62.100 0.358 0.000 1.175 107 T CB 1.439 70.482 68.868 0.291 0.000 1.029 107 T HN 0.421 nan 8.240 nan 0.000 0.498 108 P HA -0.058 nan 4.420 nan 0.000 0.219 108 P C 0.019 177.419 177.300 0.167 0.000 1.150 108 P CA 0.997 64.175 63.100 0.130 0.000 0.814 108 P CB 0.106 31.940 31.700 0.224 0.000 0.787 109 N N -2.724 116.088 118.700 0.187 0.000 2.972 109 N HA 0.174 4.903 4.740 -0.017 0.000 0.262 109 N C 0.333 175.940 175.510 0.162 0.000 1.478 109 N CA -0.867 52.267 53.050 0.139 0.000 0.841 109 N CB -0.058 38.487 38.487 0.097 0.000 1.512 109 N HN -0.329 nan 8.380 nan 0.000 0.548 110 L N 0.341 121.630 121.223 0.110 0.000 2.079 110 L HA 0.008 4.338 4.340 -0.017 0.000 0.210 110 L C 1.775 178.754 176.870 0.181 0.000 1.081 110 L CA 1.875 56.791 54.840 0.127 0.000 0.752 110 L CB -0.607 41.482 42.059 0.050 0.000 0.896 110 L HN 0.636 nan 8.230 nan 0.000 0.433 111 K N -1.058 119.416 120.400 0.122 0.000 1.973 111 K HA -0.122 4.188 4.320 -0.017 0.000 0.212 111 K C 2.027 178.699 176.600 0.120 0.000 1.047 111 K CA 1.360 57.710 56.287 0.104 0.000 0.937 111 K CB -0.952 31.590 32.500 0.070 0.000 0.721 111 K HN 0.481 nan 8.250 nan 0.000 0.440 112 G N 1.312 110.194 108.800 0.138 0.000 2.505 112 G HA2 -0.306 3.644 3.960 -0.017 0.000 0.220 112 G HA3 -0.306 3.644 3.960 -0.017 0.000 0.220 112 G C 1.389 176.310 174.900 0.034 0.000 1.145 112 G CA 0.918 46.106 45.100 0.147 0.000 0.761 112 G HN 0.272 nan 8.290 nan 0.000 0.571 113 F N 1.531 121.463 119.950 -0.031 0.000 2.046 113 F HA -0.073 4.443 4.527 -0.018 0.000 0.297 113 F C 2.772 178.490 175.800 -0.137 0.000 1.123 113 F CA 2.303 60.253 58.000 -0.085 0.000 1.199 113 F CB -0.258 38.732 39.000 -0.016 0.000 0.972 113 F HN 0.262 nan 8.300 nan 0.000 0.474 114 E N 0.318 120.545 120.200 0.045 0.000 2.118 114 E HA -0.252 4.088 4.350 -0.017 0.000 0.195 114 E C 2.326 178.817 176.600 -0.182 0.000 0.992 114 E CA 1.045 57.411 56.400 -0.056 0.000 0.804 114 E CB -0.477 29.276 29.700 0.088 0.000 0.741 114 E HN 0.554 nan 8.360 nan 0.000 0.458 115 A N 1.510 124.245 122.820 -0.142 0.000 1.902 115 A HA -0.107 4.203 4.320 -0.017 0.000 0.217 115 A C 2.406 179.736 177.584 -0.423 0.000 1.181 115 A CA 1.660 53.648 52.037 -0.083 0.000 0.623 115 A CB -0.598 18.515 19.000 0.187 0.000 0.818 115 A HN 0.297 nan 8.150 nan 0.000 0.443 116 A N -0.480 121.681 122.820 -1.099 0.000 1.902 116 A HA -0.007 4.303 4.320 -0.017 0.000 0.217 116 A C 2.196 179.372 177.584 -0.680 0.000 1.181 116 A CA 1.805 52.904 52.037 -1.564 0.000 0.623 116 A CB -0.956 17.185 19.000 -1.431 0.000 0.818 116 A HN 0.438 nan 8.150 nan 0.000 0.443 117 V N -0.155 119.392 119.914 -0.613 0.000 2.407 117 V HA -0.222 3.888 4.120 -0.017 0.000 0.248 117 V C 2.897 178.861 176.094 -0.216 0.000 1.055 117 V CA 1.792 63.846 62.300 -0.411 0.000 1.049 117 V CB -1.193 30.362 31.823 -0.447 0.000 0.662 117 V HN 0.594 nan 8.190 nan 0.000 0.455 118 A N -0.410 122.304 122.820 -0.177 0.000 2.119 118 A HA 0.226 4.536 4.320 -0.017 0.000 0.217 118 A C 2.107 179.685 177.584 -0.010 0.000 1.153 118 A CA 1.414 53.413 52.037 -0.063 0.000 0.692 118 A CB -0.316 18.671 19.000 -0.022 0.000 0.799 118 A HN 0.574 nan 8.150 nan 0.000 0.458 119 A N -1.620 121.196 122.820 -0.007 0.000 2.348 119 A HA 0.482 4.792 4.320 -0.017 0.000 0.224 119 A C 1.259 178.868 177.584 0.043 0.000 1.227 119 A CA 0.780 52.871 52.037 0.091 0.000 0.885 119 A CB -0.463 18.725 19.000 0.313 0.000 0.933 119 A HN 1.837 nan 8.150 nan 0.000 0.506 120 G N -0.791 107.993 108.800 -0.028 0.000 2.871 120 G HA2 0.337 4.286 3.960 -0.017 0.000 0.262 120 G HA3 0.337 4.286 3.960 -0.017 0.000 0.262 120 G C -0.154 174.729 174.900 -0.029 0.000 1.126 120 G CA 0.004 45.088 45.100 -0.027 0.000 1.130 120 G HN 1.529 nan 8.290 nan 0.000 0.549 121 A N 0.698 123.463 122.820 -0.091 0.000 2.331 121 A HA 0.870 5.180 4.320 -0.017 0.000 0.320 121 A C 0.784 178.330 177.584 -0.062 0.000 1.138 121 A CA -0.460 51.530 52.037 -0.079 0.000 0.790 121 A CB 1.114 19.993 19.000 -0.201 0.000 1.206 121 A HN 0.457 nan 8.150 nan 0.000 0.470 122 K N 0.609 121.010 120.400 0.001 0.000 2.355 122 K HA 0.208 4.517 4.320 -0.017 0.000 0.198 122 K C -0.012 176.600 176.600 0.019 0.000 1.039 122 K CA 0.397 56.689 56.287 0.009 0.000 1.075 122 K CB 0.932 33.451 32.500 0.032 0.000 0.870 122 K HN 0.766 nan 8.250 nan 0.000 0.540 123 E N 1.270 121.491 120.200 0.035 0.000 2.335 123 E HA 0.193 4.532 4.350 -0.017 0.000 0.280 123 E C -1.534 175.120 176.600 0.091 0.000 0.918 123 E CA -0.723 55.718 56.400 0.069 0.000 0.765 123 E CB 2.083 31.828 29.700 0.073 0.000 1.218 123 E HN -0.039 nan 8.360 nan 0.000 0.425 124 V N 0.260 120.257 119.914 0.138 0.000 2.919 124 V HA 0.814 4.924 4.120 -0.017 0.000 0.316 124 V C -0.791 175.412 176.094 0.182 0.000 1.077 124 V CA -0.662 61.735 62.300 0.162 0.000 0.977 124 V CB 1.849 33.818 31.823 0.243 0.000 1.039 124 V HN 0.387 nan 8.190 nan 0.000 0.441 125 V N 4.365 124.401 119.914 0.204 0.000 2.447 125 V HA 0.472 4.581 4.120 -0.017 0.000 0.292 125 V C 0.003 176.271 176.094 0.290 0.000 1.021 125 V CA -0.364 62.056 62.300 0.201 0.000 0.850 125 V CB 1.263 33.220 31.823 0.223 0.000 1.005 125 V HN 0.952 nan 8.190 nan 0.000 0.426 126 I N 2.188 122.819 120.570 0.103 0.000 2.577 126 I HA 0.807 4.966 4.170 -0.017 0.000 0.300 126 I C -0.795 175.331 176.117 0.015 0.000 0.990 126 I CA -0.310 60.937 61.300 -0.089 0.000 1.283 126 I CB 1.435 39.038 38.000 -0.662 0.000 1.411 126 I HN 0.562 nan 8.210 nan 0.000 0.515 127 F N 1.950 121.833 119.950 -0.112 0.000 2.585 127 F HA 0.898 5.412 4.527 -0.021 0.000 0.319 127 F C -0.215 175.789 175.800 0.339 0.000 1.165 127 F CA -0.753 57.276 58.000 0.049 0.000 0.949 127 F CB 0.790 39.814 39.000 0.039 0.000 1.218 127 F HN 0.746 nan 8.300 nan 0.000 0.453 128 G N 0.627 109.708 108.800 0.468 0.000 3.211 128 G HA2 0.929 4.878 3.960 -0.017 0.000 0.262 128 G HA3 0.929 4.878 3.960 -0.017 0.000 0.262 128 G C -1.785 173.392 174.900 0.462 0.000 1.352 128 G CA -0.648 44.782 45.100 0.551 0.000 1.004 128 G HN 1.175 nan 8.290 nan 0.000 0.559 129 A N -2.382 120.710 122.820 0.454 0.000 2.583 129 A HA 0.782 5.092 4.320 -0.017 0.000 0.289 129 A C 0.298 178.064 177.584 0.303 0.000 1.151 129 A CA 0.302 52.531 52.037 0.319 0.000 0.695 129 A CB 1.067 20.260 19.000 0.321 0.000 1.290 129 A HN 1.888 nan 8.150 nan 0.000 0.419 130 A N -0.222 122.714 122.820 0.192 0.000 2.345 130 A HA 0.532 4.842 4.320 -0.017 0.000 0.225 130 A C 0.795 178.464 177.584 0.141 0.000 1.243 130 A CA 0.951 53.085 52.037 0.162 0.000 0.875 130 A CB -0.435 18.631 19.000 0.110 0.000 0.929 130 A HN 1.544 nan 8.150 nan 0.000 0.502 131 S N -0.221 115.587 115.700 0.180 0.000 2.596 131 S HA 0.341 4.800 4.470 -0.017 0.000 0.318 131 S C 0.552 175.296 174.600 0.239 0.000 1.097 131 S CA -0.544 57.773 58.200 0.196 0.000 1.080 131 S CB 0.716 64.043 63.200 0.213 0.000 0.991 131 S HN 0.298 nan 8.310 nan 0.000 0.471 132 E N 3.844 124.145 120.200 0.169 0.000 2.038 132 E HA -0.136 4.203 4.350 -0.017 0.000 0.195 132 E C 1.759 178.438 176.600 0.131 0.000 1.000 132 E CA 1.352 57.832 56.400 0.132 0.000 0.803 132 E CB -0.336 29.414 29.700 0.083 0.000 0.750 132 E HN 0.763 nan 8.360 nan 0.000 0.448 133 L N -0.001 121.310 121.223 0.147 0.000 1.990 133 L HA -0.221 4.109 4.340 -0.017 0.000 0.213 133 L C 2.549 179.518 176.870 0.164 0.000 1.072 133 L CA 1.591 56.504 54.840 0.121 0.000 0.755 133 L CB -0.471 41.695 42.059 0.178 0.000 0.889 133 L HN 0.097 nan 8.230 nan 0.000 0.432 134 F N 0.354 120.458 119.950 0.257 0.000 2.171 134 F HA -0.213 4.305 4.527 -0.015 0.000 0.300 134 F C 2.414 178.297 175.800 0.138 0.000 1.090 134 F CA 1.872 60.066 58.000 0.323 0.000 1.293 134 F CB -0.478 38.684 39.000 0.270 0.000 1.013 134 F HN -0.046 nan 8.300 nan 0.000 0.486 135 T N 0.805 115.490 114.554 0.219 0.000 2.720 135 T HA -0.216 4.124 4.350 -0.017 0.000 0.268 135 T C 1.915 176.537 174.700 -0.130 0.000 1.037 135 T CA 1.904 64.051 62.100 0.077 0.000 1.144 135 T CB -0.236 68.724 68.868 0.154 0.000 0.864 135 T HN 0.298 nan 8.240 nan 0.000 0.444 136 K N 1.041 121.370 120.400 -0.118 0.000 2.001 136 K HA 0.010 4.319 4.320 -0.017 0.000 0.208 136 K C 1.985 178.425 176.600 -0.266 0.000 1.048 136 K CA 0.986 57.176 56.287 -0.162 0.000 0.932 136 K CB -0.084 32.344 32.500 -0.120 0.000 0.715 136 K HN 0.250 nan 8.250 nan 0.000 0.437 137 K N 0.638 120.836 120.400 -0.338 0.000 2.643 137 K HA -0.074 4.236 4.320 -0.017 0.000 0.193 137 K C 0.900 177.222 176.600 -0.463 0.000 1.027 137 K CA 0.550 56.600 56.287 -0.395 0.000 1.033 137 K CB -0.018 32.175 32.500 -0.511 0.000 0.827 137 K HN 0.127 nan 8.250 nan 0.000 0.500 138 N N 0.253 118.623 118.700 -0.551 0.000 2.995 138 N HA 0.035 4.764 4.740 -0.017 0.000 0.254 138 N C 1.229 176.331 175.510 -0.680 0.000 0.967 138 N CA 0.037 52.730 53.050 -0.596 0.000 1.054 138 N CB 0.313 38.365 38.487 -0.726 0.000 1.615 138 N HN 0.098 nan 8.380 nan 0.000 0.766 139 I N -2.205 118.051 120.570 -0.524 0.000 3.603 139 I HA 0.334 4.494 4.170 -0.017 0.000 0.297 139 I C -0.163 175.695 176.117 -0.431 0.000 1.269 139 I CA 0.403 61.371 61.300 -0.553 0.000 1.361 139 I CB -0.398 37.438 38.000 -0.272 0.000 1.063 139 I HN 0.332 nan 8.210 nan 0.000 0.448 140 N N 1.459 119.961 118.700 -0.330 0.000 2.806 140 N HA -0.157 4.572 4.740 -0.017 0.000 0.248 140 N C -0.581 174.894 175.510 -0.058 0.000 1.081 140 N CA 0.338 53.299 53.050 -0.149 0.000 0.680 140 N CB -0.970 37.509 38.487 -0.013 0.000 0.941 140 N HN 0.823 nan 8.380 nan 0.000 0.554 141 C N -1.634 117.617 119.300 -0.081 0.000 3.197 141 C HA 0.634 5.084 4.460 -0.017 0.000 0.343 141 C C 0.863 175.826 174.990 -0.045 0.000 1.291 141 C CA -0.363 58.624 59.018 -0.052 0.000 1.191 141 C CB 0.807 28.515 27.740 -0.053 0.000 1.444 141 C HN 0.531 nan 8.230 nan 0.000 0.468 142 S N 0.699 116.385 115.700 -0.023 0.000 2.625 142 S HA 0.445 4.905 4.470 -0.017 0.000 0.258 142 S C 0.989 175.610 174.600 0.036 0.000 1.256 142 S CA 0.042 58.247 58.200 0.009 0.000 0.983 142 S CB 0.054 63.261 63.200 0.011 0.000 1.032 142 S HN 0.797 nan 8.310 nan 0.000 0.572 143 I N 0.226 120.850 120.570 0.090 0.000 2.193 143 I HA -0.071 4.089 4.170 -0.017 0.000 0.240 143 I C 2.912 179.162 176.117 0.222 0.000 1.084 143 I CA 1.629 63.043 61.300 0.189 0.000 1.365 143 I CB -0.586 37.530 38.000 0.192 0.000 1.064 143 I HN 0.716 nan 8.210 nan 0.000 0.410 144 E N 1.487 121.740 120.200 0.089 0.000 2.077 144 E HA -0.238 4.102 4.350 -0.017 0.000 0.193 144 E C 1.881 178.508 176.600 0.045 0.000 0.989 144 E CA 1.485 57.913 56.400 0.047 0.000 0.800 144 E CB -0.065 29.626 29.700 -0.015 0.000 0.746 144 E HN 0.411 nan 8.360 nan 0.000 0.452 145 E N -0.512 119.688 120.200 -0.001 0.000 2.401 145 E HA -0.124 4.216 4.350 -0.017 0.000 0.199 145 E C 1.828 178.342 176.600 -0.142 0.000 1.023 145 E CA 0.996 57.365 56.400 -0.051 0.000 0.859 145 E CB -0.034 29.640 29.700 -0.043 0.000 0.780 145 E HN 0.321 nan 8.360 nan 0.000 0.523 146 S N -0.229 115.362 115.700 -0.180 0.000 2.441 146 S HA -0.014 4.445 4.470 -0.017 0.000 0.224 146 S C 1.652 175.649 174.600 -1.006 0.000 1.043 146 S CA -0.000 57.859 58.200 -0.568 0.000 0.948 146 S CB -0.248 62.675 63.200 -0.461 0.000 0.810 146 S HN 0.128 nan 8.310 nan 0.000 0.504 147 F N 2.282 121.935 119.950 -0.494 0.000 2.407 147 F HA 0.225 4.743 4.527 -0.015 0.000 0.299 147 F C 2.755 178.437 175.800 -0.196 0.000 1.097 147 F CA 0.727 58.562 58.000 -0.276 0.000 1.422 147 F CB -0.444 38.474 39.000 -0.137 0.000 1.067 147 F HN 0.246 nan 8.300 nan 0.000 0.539 148 Q N -0.169 119.600 119.800 -0.052 0.000 2.167 148 Q HA -0.141 4.188 4.340 -0.017 0.000 0.202 148 Q C 2.070 178.016 176.000 -0.089 0.000 0.970 148 Q CA 1.177 56.953 55.803 -0.045 0.000 0.855 148 Q CB -0.072 28.638 28.738 -0.047 0.000 0.911 148 Q HN 0.421 nan 8.270 nan 0.000 0.438 149 R N -0.797 119.573 120.500 -0.216 0.000 2.161 149 R HA 0.037 4.367 4.340 -0.017 0.000 0.213 149 R C 1.804 178.068 176.300 -0.060 0.000 1.055 149 R CA 0.716 56.709 56.100 -0.180 0.000 0.996 149 R CB 0.018 30.155 30.300 -0.273 0.000 0.901 149 R HN 0.226 nan 8.270 nan 0.000 0.456 150 F N 1.022 120.914 119.950 -0.096 0.000 2.206 150 F HA -0.152 4.363 4.527 -0.019 0.000 0.298 150 F C 2.368 178.127 175.800 -0.070 0.000 1.090 150 F CA 0.221 58.158 58.000 -0.105 0.000 1.323 150 F CB -0.081 38.789 39.000 -0.216 0.000 1.028 150 F HN 0.050 nan 8.300 nan 0.000 0.492 151 D N 1.092 121.574 120.400 0.136 0.000 2.106 151 D HA -0.226 4.404 4.640 -0.017 0.000 0.191 151 D C 2.274 178.579 176.300 0.008 0.000 0.997 151 D CA 1.601 55.642 54.000 0.068 0.000 0.834 151 D CB -0.198 40.631 40.800 0.047 0.000 0.956 151 D HN 0.212 nan 8.370 nan 0.000 0.448 152 A N 0.933 123.746 122.820 -0.012 0.000 1.892 152 A HA -0.191 4.119 4.320 -0.017 0.000 0.218 152 A C 2.640 180.140 177.584 -0.140 0.000 1.188 152 A CA 1.741 53.743 52.037 -0.059 0.000 0.631 152 A CB -0.927 18.045 19.000 -0.047 0.000 0.822 152 A HN 0.407 nan 8.150 nan 0.000 0.447 153 I N -0.324 120.165 120.570 -0.135 0.000 2.163 153 I HA -0.290 3.870 4.170 -0.017 0.000 0.243 153 I C 2.373 178.283 176.117 -0.345 0.000 1.085 153 I CA 1.333 62.439 61.300 -0.323 0.000 1.347 153 I CB -0.499 37.438 38.000 -0.105 0.000 1.044 153 I HN 0.301 nan 8.210 nan 0.000 0.408 154 L N 0.265 121.413 121.223 -0.126 0.000 2.127 154 L HA -0.221 4.109 4.340 -0.017 0.000 0.211 154 L C 2.535 179.347 176.870 -0.096 0.000 1.089 154 L CA 1.267 56.064 54.840 -0.073 0.000 0.757 154 L CB -0.516 41.546 42.059 0.006 0.000 0.899 154 L HN 0.167 nan 8.230 nan 0.000 0.434 155 K N 0.201 120.535 120.400 -0.110 0.000 2.031 155 K HA -0.023 4.287 4.320 -0.017 0.000 0.205 155 K C 2.196 178.724 176.600 -0.121 0.000 1.049 155 K CA 1.334 57.569 56.287 -0.087 0.000 0.939 155 K CB -0.606 31.855 32.500 -0.066 0.000 0.717 155 K HN 0.215 nan 8.250 nan 0.000 0.438 156 A N 0.989 123.665 122.820 -0.240 0.000 1.865 156 A HA -0.166 4.144 4.320 -0.017 0.000 0.217 156 A C 2.378 179.872 177.584 -0.151 0.000 1.191 156 A CA 2.348 54.227 52.037 -0.263 0.000 0.623 156 A CB -1.217 17.425 19.000 -0.598 0.000 0.826 156 A HN 0.299 nan 8.150 nan 0.000 0.444 157 A N -1.302 121.338 122.820 -0.299 0.000 1.917 157 A HA -0.270 4.040 4.320 -0.017 0.000 0.219 157 A C 2.135 179.762 177.584 0.072 0.000 1.182 157 A CA 2.241 54.329 52.037 0.086 0.000 0.633 157 A CB -0.630 18.419 19.000 0.081 0.000 0.819 157 A HN 0.566 nan 8.150 nan 0.000 0.448 158 Q N -0.203 119.599 119.800 0.003 0.000 2.096 158 Q HA -0.119 4.211 4.340 -0.017 0.000 0.204 158 Q C 2.428 178.442 176.000 0.023 0.000 0.982 158 Q CA 2.075 57.885 55.803 0.012 0.000 0.850 158 Q CB -0.264 28.470 28.738 -0.007 0.000 0.901 158 Q HN 0.654 nan 8.270 nan 0.000 0.422 159 S N -0.389 115.324 115.700 0.021 0.000 2.383 159 S HA -0.079 4.381 4.470 -0.017 0.000 0.227 159 S C 1.648 176.281 174.600 0.055 0.000 1.026 159 S CA 0.918 59.137 58.200 0.031 0.000 0.981 159 S CB -0.178 63.039 63.200 0.028 0.000 0.818 159 S HN 0.513 nan 8.310 nan 0.000 0.472 160 A N 0.986 123.863 122.820 0.095 0.000 2.251 160 A HA 0.249 4.559 4.320 -0.017 0.000 0.209 160 A C 0.864 178.493 177.584 0.076 0.000 1.187 160 A CA 0.228 52.329 52.037 0.107 0.000 0.823 160 A CB -0.616 18.499 19.000 0.193 0.000 0.846 160 A HN 0.477 nan 8.150 nan 0.000 0.486 161 N N -1.058 117.678 118.700 0.059 0.000 2.721 161 N HA -0.160 4.570 4.740 -0.017 0.000 0.249 161 N C -0.610 174.923 175.510 0.039 0.000 1.072 161 N CA 0.775 53.847 53.050 0.036 0.000 0.710 161 N CB -1.489 37.011 38.487 0.021 0.000 0.993 161 N HN 0.566 nan 8.380 nan 0.000 0.547 162 I N 0.454 121.070 120.570 0.077 0.000 2.359 162 I HA 0.167 4.326 4.170 -0.017 0.000 0.294 162 I C 0.654 176.820 176.117 0.081 0.000 0.987 162 I CA -0.696 60.654 61.300 0.083 0.000 1.225 162 I CB 1.488 39.578 38.000 0.150 0.000 1.366 162 I HN 0.061 nan 8.210 nan 0.000 0.466 163 S N 4.565 120.281 115.700 0.026 0.000 2.572 163 S HA 0.274 4.734 4.470 -0.017 0.000 0.279 163 S C -0.212 174.474 174.600 0.143 0.000 1.341 163 S CA -0.463 57.742 58.200 0.008 0.000 1.043 163 S CB 0.972 64.050 63.200 -0.203 0.000 0.887 163 S HN 0.352 nan 8.310 nan 0.000 0.516 164 V N 3.697 123.759 119.914 0.247 0.000 2.482 164 V HA 0.439 4.549 4.120 -0.017 0.000 0.295 164 V C 0.067 176.312 176.094 0.251 0.000 1.026 164 V CA -0.755 61.685 62.300 0.233 0.000 0.856 164 V CB 1.510 33.426 31.823 0.154 0.000 1.001 164 V HN 0.751 nan 8.190 nan 0.000 0.424 165 R N 2.399 122.987 120.500 0.146 0.000 2.428 165 R HA 0.711 5.041 4.340 -0.017 0.000 0.294 165 R C 0.179 176.359 176.300 -0.200 0.000 1.000 165 R CA -0.218 55.828 56.100 -0.091 0.000 0.960 165 R CB 1.742 31.992 30.300 -0.083 0.000 1.076 165 R HN 0.901 nan 8.270 nan 0.000 0.475 166 G N 1.972 110.539 108.800 -0.387 0.000 2.417 166 G HA2 0.424 4.374 3.960 -0.017 0.000 0.334 166 G HA3 0.424 4.374 3.960 -0.017 0.000 0.334 166 G C -1.813 172.689 174.900 -0.665 0.000 1.150 166 G CA -0.265 44.438 45.100 -0.663 0.000 0.923 166 G HN 0.475 nan 8.290 nan 0.000 0.485 167 Y N 0.318 120.211 120.300 -0.678 0.000 2.406 167 Y HA 0.466 5.006 4.550 -0.016 0.000 0.340 167 Y C -0.372 175.333 175.900 -0.325 0.000 0.975 167 Y CA -0.681 57.195 58.100 -0.373 0.000 1.056 167 Y CB 2.805 41.161 38.460 -0.172 0.000 1.210 167 Y HN 0.344 nan 8.280 nan 0.000 0.448 168 V N 4.192 124.122 119.914 0.028 0.000 2.325 168 V HA 0.331 4.441 4.120 -0.017 0.000 0.280 168 V C -0.186 175.958 176.094 0.083 0.000 1.016 168 V CA -0.701 61.659 62.300 0.099 0.000 0.818 168 V CB 0.986 32.872 31.823 0.104 0.000 1.019 168 V HN 0.825 nan 8.190 nan 0.000 0.434 169 S N 2.059 117.785 115.700 0.042 0.000 2.614 169 S HA 0.233 4.693 4.470 -0.017 0.000 0.265 169 S C 0.923 175.380 174.600 -0.238 0.000 1.303 169 S CA -0.148 57.952 58.200 -0.167 0.000 1.000 169 S CB 0.660 63.606 63.200 -0.423 0.000 0.935 169 S HN 1.010 nan 8.310 nan 0.000 0.551 170 C N 0.084 119.199 119.300 -0.309 0.000 4.358 170 C HA -0.216 4.234 4.460 -0.017 0.000 0.287 170 C C 1.934 176.875 174.990 -0.082 0.000 1.414 170 C CA -0.003 58.880 59.018 -0.226 0.000 1.949 170 C CB -2.905 24.666 27.740 -0.281 0.000 1.274 170 C HN 0.990 nan 8.230 nan 0.000 0.793 171 A N -0.594 122.205 122.820 -0.035 0.000 2.076 171 A HA 0.053 4.363 4.320 -0.017 0.000 0.220 171 A C 1.446 179.029 177.584 -0.001 0.000 1.160 171 A CA 1.904 53.944 52.037 0.004 0.000 0.653 171 A CB -0.171 18.842 19.000 0.023 0.000 0.801 171 A HN 0.820 nan 8.150 nan 0.000 0.455 172 L N -1.075 120.142 121.223 -0.010 0.000 3.141 172 L HA 0.477 4.806 4.340 -0.017 0.000 0.267 172 L C 0.506 177.360 176.870 -0.026 0.000 1.281 172 L CA 0.138 54.971 54.840 -0.011 0.000 1.037 172 L CB -0.037 42.021 42.059 -0.001 0.000 1.407 172 L HN 0.467 nan 8.230 nan 0.000 0.566 173 G N -0.185 108.593 108.800 -0.036 0.000 2.535 173 G HA2 -0.059 3.891 3.960 -0.017 0.000 0.662 173 G HA3 -0.059 3.891 3.960 -0.017 0.000 0.662 173 G C -1.486 173.370 174.900 -0.073 0.000 1.417 173 G CA -0.736 44.337 45.100 -0.045 0.000 0.866 173 G HN 0.033 nan 8.290 nan 0.000 0.647 174 C N 4.892 124.154 119.300 -0.063 0.000 2.382 174 C HA 0.866 5.316 4.460 -0.017 0.000 0.327 174 C C -0.375 174.537 174.990 -0.130 0.000 1.250 174 C CA -1.490 57.472 59.018 -0.092 0.000 1.707 174 C CB 1.527 29.270 27.740 0.005 0.000 2.272 174 C HN 0.693 nan 8.230 nan 0.000 0.506 175 P HA -0.106 nan 4.420 nan 0.000 0.220 175 P C 0.592 177.708 177.300 -0.306 0.000 1.148 175 P CA 1.749 64.631 63.100 -0.364 0.000 0.803 175 P CB 0.108 31.458 31.700 -0.584 0.000 0.782 176 Y N 0.394 120.750 120.300 0.093 0.000 2.353 176 Y HA 0.151 4.690 4.550 -0.018 0.000 0.294 176 Y C 2.594 178.529 175.900 0.059 0.000 1.135 176 Y CA 0.238 58.383 58.100 0.074 0.000 1.176 176 Y CB -0.570 37.942 38.460 0.087 0.000 1.124 176 Y HN -0.100 nan 8.280 nan 0.000 0.537 177 E N 0.285 120.599 120.200 0.192 0.000 2.385 177 E HA 0.171 4.511 4.350 -0.017 0.000 0.194 177 E C 1.369 178.007 176.600 0.063 0.000 1.013 177 E CA 0.509 56.981 56.400 0.121 0.000 0.866 177 E CB 0.154 29.926 29.700 0.120 0.000 0.832 177 E HN 0.536 nan 8.360 nan 0.000 0.500 178 G N 2.085 110.904 108.800 0.032 0.000 2.552 178 G HA2 -0.316 3.633 3.960 -0.017 0.000 0.267 178 G HA3 -0.316 3.633 3.960 -0.017 0.000 0.267 178 G C -0.316 174.581 174.900 -0.004 0.000 1.174 178 G CA -0.171 44.932 45.100 0.005 0.000 0.955 178 G HN 0.153 nan 8.290 nan 0.000 0.546 179 K N 0.696 121.095 120.400 -0.002 0.000 2.326 179 K HA 0.484 4.794 4.320 -0.017 0.000 0.275 179 K C -0.110 176.494 176.600 0.006 0.000 1.018 179 K CA -0.075 56.209 56.287 -0.005 0.000 0.962 179 K CB 0.709 33.206 32.500 -0.006 0.000 0.953 179 K HN 0.310 nan 8.250 nan 0.000 0.475 180 I N 1.775 122.347 120.570 0.003 0.000 2.436 180 I HA 0.061 4.220 4.170 -0.017 0.000 0.289 180 I C 0.350 176.475 176.117 0.012 0.000 1.010 180 I CA -0.444 60.864 61.300 0.014 0.000 1.098 180 I CB 1.603 39.611 38.000 0.014 0.000 1.266 180 I HN 0.570 nan 8.210 nan 0.000 0.434 181 S N 7.712 123.423 115.700 0.017 0.000 2.533 181 S HA 0.199 4.658 4.470 -0.017 0.000 0.282 181 S C -1.490 173.120 174.600 0.016 0.000 1.304 181 S CA -0.659 57.550 58.200 0.014 0.000 1.063 181 S CB 0.885 64.094 63.200 0.015 0.000 0.881 181 S HN 0.374 nan 8.310 nan 0.000 0.493 182 P HA -0.135 nan 4.420 nan 0.000 0.215 182 P C 1.494 178.803 177.300 0.016 0.000 1.157 182 P CA 1.980 65.086 63.100 0.011 0.000 0.874 182 P CB -0.085 31.618 31.700 0.004 0.000 0.790 183 A N -0.375 122.453 122.820 0.013 0.000 1.917 183 A HA -0.288 4.022 4.320 -0.017 0.000 0.219 183 A C 2.265 179.862 177.584 0.021 0.000 1.182 183 A CA 2.471 54.517 52.037 0.014 0.000 0.633 183 A CB -1.241 17.764 19.000 0.009 0.000 0.819 183 A HN 0.078 nan 8.150 nan 0.000 0.448 184 K N -0.144 120.271 120.400 0.026 0.000 2.057 184 K HA -0.064 4.246 4.320 -0.017 0.000 0.207 184 K C 1.637 178.271 176.600 0.057 0.000 1.049 184 K CA 1.916 58.225 56.287 0.036 0.000 0.931 184 K CB -0.717 31.807 32.500 0.040 0.000 0.714 184 K HN 0.211 nan 8.250 nan 0.000 0.440 185 V N 0.802 120.749 119.914 0.055 0.000 2.427 185 V HA -0.155 3.955 4.120 -0.017 0.000 0.248 185 V C 2.324 178.464 176.094 0.077 0.000 1.051 185 V CA 1.814 64.158 62.300 0.073 0.000 1.048 185 V CB -0.803 31.050 31.823 0.049 0.000 0.666 185 V HN 0.467 nan 8.190 nan 0.000 0.456 186 A N -0.159 122.691 122.820 0.049 0.000 2.015 186 A HA -0.228 4.082 4.320 -0.017 0.000 0.219 186 A C 2.231 179.848 177.584 0.055 0.000 1.163 186 A CA 1.784 53.847 52.037 0.042 0.000 0.646 186 A CB -0.369 18.643 19.000 0.021 0.000 0.806 186 A HN 0.668 nan 8.150 nan 0.000 0.448 187 E N 0.356 120.584 120.200 0.048 0.000 2.017 187 E HA -0.165 4.175 4.350 -0.017 0.000 0.193 187 E C 1.988 178.615 176.600 0.044 0.000 0.997 187 E CA 2.248 58.664 56.400 0.027 0.000 0.804 187 E CB -0.322 29.379 29.700 0.001 0.000 0.757 187 E HN 0.492 nan 8.360 nan 0.000 0.448 188 V N -0.746 119.227 119.914 0.098 0.000 2.407 188 V HA -0.191 3.919 4.120 -0.017 0.000 0.248 188 V C 2.206 178.542 176.094 0.404 0.000 1.055 188 V CA 2.183 64.609 62.300 0.211 0.000 1.049 188 V CB -1.180 30.881 31.823 0.396 0.000 0.662 188 V HN 0.245 nan 8.190 nan 0.000 0.455 189 T N 0.614 115.358 114.554 0.317 0.000 2.708 189 T HA -0.165 4.174 4.350 -0.017 0.000 0.266 189 T C 1.885 176.759 174.700 0.290 0.000 1.037 189 T CA 2.230 64.515 62.100 0.308 0.000 1.146 189 T CB -0.378 68.572 68.868 0.136 0.000 0.865 189 T HN 0.547 nan 8.240 nan 0.000 0.435 190 K N 1.504 122.016 120.400 0.187 0.000 2.209 190 K HA -0.046 4.264 4.320 -0.017 0.000 0.204 190 K C 2.052 178.781 176.600 0.215 0.000 1.048 190 K CA 1.411 57.810 56.287 0.186 0.000 0.940 190 K CB -0.244 32.319 32.500 0.105 0.000 0.729 190 K HN 0.085 nan 8.250 nan 0.000 0.451 191 K N -0.383 120.114 120.400 0.161 0.000 2.031 191 K HA 0.033 4.343 4.320 -0.017 0.000 0.205 191 K C 1.812 178.543 176.600 0.218 0.000 1.049 191 K CA 1.511 57.846 56.287 0.081 0.000 0.939 191 K CB -0.565 31.825 32.500 -0.183 0.000 0.717 191 K HN 0.163 nan 8.250 nan 0.000 0.438 192 F N -0.510 119.644 119.950 0.339 0.000 2.095 192 F HA -0.214 4.302 4.527 -0.018 0.000 0.298 192 F C 2.200 178.108 175.800 0.180 0.000 1.104 192 F CA 1.777 59.932 58.000 0.259 0.000 1.232 192 F CB -0.515 38.584 39.000 0.167 0.000 0.987 192 F HN 0.126 nan 8.300 nan 0.000 0.475 193 Y N 0.963 121.419 120.300 0.259 0.000 2.070 193 Y HA -0.364 4.175 4.550 -0.018 0.000 0.280 193 Y C 2.821 178.788 175.900 0.112 0.000 1.148 193 Y CA 1.984 60.167 58.100 0.138 0.000 1.125 193 Y CB -0.544 37.971 38.460 0.091 0.000 0.975 193 Y HN 0.086 nan 8.280 nan 0.000 0.492 194 S N 0.008 115.751 115.700 0.071 0.000 2.419 194 S HA -0.257 4.203 4.470 -0.017 0.000 0.233 194 S C 1.865 176.445 174.600 -0.034 0.000 1.016 194 S CA 1.579 59.750 58.200 -0.048 0.000 0.974 194 S CB -0.674 62.549 63.200 0.038 0.000 0.786 194 S HN 0.577 nan 8.310 nan 0.000 0.492 195 M N 0.774 120.400 119.600 0.044 0.000 2.460 195 M HA 0.113 4.583 4.480 -0.017 0.000 0.263 195 M C 1.863 178.182 176.300 0.032 0.000 1.071 195 M CA 1.191 56.525 55.300 0.055 0.000 1.096 195 M CB -0.158 32.512 32.600 0.117 0.000 1.408 195 M HN 0.729 nan 8.290 nan 0.000 0.463 196 G N -1.146 107.658 108.800 0.006 0.000 2.672 196 G HA2 -0.137 3.813 3.960 -0.017 0.000 0.197 196 G HA3 -0.137 3.813 3.960 -0.017 0.000 0.197 196 G C -0.060 174.872 174.900 0.055 0.000 0.995 196 G CA -0.702 44.400 45.100 0.003 0.000 0.754 196 G HN 0.371 nan 8.290 nan 0.000 0.505 197 C N 2.516 121.878 119.300 0.104 0.000 2.648 197 C HA 0.416 4.866 4.460 -0.017 0.000 0.415 197 C C 1.868 176.937 174.990 0.132 0.000 1.366 197 C CA 0.582 59.677 59.018 0.128 0.000 1.756 197 C CB -1.231 26.578 27.740 0.116 0.000 2.549 197 C HN 0.559 nan 8.230 nan 0.000 0.597 198 Y N 0.958 121.297 120.300 0.065 0.000 2.420 198 Y HA 0.198 4.737 4.550 -0.018 0.000 0.292 198 Y C 0.698 176.678 175.900 0.133 0.000 1.119 198 Y CA 0.645 58.803 58.100 0.097 0.000 1.229 198 Y CB -0.140 38.351 38.460 0.052 0.000 1.026 198 Y HN 0.731 nan 8.280 nan 0.000 0.554 199 E N 0.365 120.022 120.200 -0.905 0.000 2.331 199 E HA 0.557 4.897 4.350 -0.017 0.000 0.275 199 E C -2.089 174.219 176.600 -0.487 0.000 0.895 199 E CA -1.010 54.955 56.400 -0.725 0.000 0.753 199 E CB 1.677 30.725 29.700 -1.088 0.000 1.216 199 E HN 0.144 nan 8.360 nan 0.000 0.434 200 I N 2.529 122.897 120.570 -0.336 0.000 2.447 200 I HA 0.220 4.380 4.170 -0.017 0.000 0.287 200 I C -0.359 175.555 176.117 -0.337 0.000 1.023 200 I CA -0.396 60.702 61.300 -0.338 0.000 1.083 200 I CB 1.974 39.856 38.000 -0.197 0.000 1.245 200 I HN 0.329 nan 8.210 nan 0.000 0.434 201 S N 6.853 122.264 115.700 -0.482 0.000 2.430 201 S HA 0.618 5.078 4.470 -0.017 0.000 0.289 201 S C -0.417 174.056 174.600 -0.213 0.000 1.143 201 S CA -0.558 57.387 58.200 -0.426 0.000 1.067 201 S CB 0.111 62.818 63.200 -0.822 0.000 0.964 201 S HN 0.457 nan 8.310 nan 0.000 0.485 202 L N 5.198 126.374 121.223 -0.079 0.000 2.261 202 L HA 0.555 4.884 4.340 -0.017 0.000 0.289 202 L C 0.880 177.801 176.870 0.086 0.000 1.059 202 L CA -0.625 54.218 54.840 0.004 0.000 0.816 202 L CB 0.838 42.894 42.059 -0.005 0.000 1.191 202 L HN 0.707 nan 8.230 nan 0.000 0.431 203 G N 1.006 109.884 108.800 0.129 0.000 2.470 203 G HA2 0.276 4.225 3.960 -0.017 0.000 0.320 203 G HA3 0.276 4.225 3.960 -0.017 0.000 0.320 203 G C -0.967 174.021 174.900 0.146 0.000 1.245 203 G CA -0.315 44.915 45.100 0.218 0.000 0.935 203 G HN 0.542 nan 8.290 nan 0.000 0.476 204 D N 2.273 122.774 120.400 0.169 0.000 2.558 204 D HA 0.137 4.767 4.640 -0.017 0.000 0.221 204 D C 1.743 178.159 176.300 0.193 0.000 1.143 204 D CA -0.309 53.759 54.000 0.113 0.000 1.010 204 D CB 0.203 41.057 40.800 0.089 0.000 1.068 204 D HN 0.198 nan 8.370 nan 0.000 0.511 205 T N 2.466 117.076 114.554 0.094 0.000 2.685 205 T HA -0.211 4.128 4.350 -0.017 0.000 0.268 205 T C 1.739 176.367 174.700 -0.119 0.000 1.034 205 T CA 1.561 63.658 62.100 -0.005 0.000 1.149 205 T CB -0.150 68.589 68.868 -0.215 0.000 0.860 205 T HN 0.701 nan 8.240 nan 0.000 0.449 206 I N -1.600 118.943 120.570 -0.044 0.000 3.956 206 I HA 0.520 4.680 4.170 -0.017 0.000 0.333 206 I C 1.423 177.621 176.117 0.134 0.000 1.302 206 I CA 0.039 61.337 61.300 -0.004 0.000 1.122 206 I CB -0.628 37.371 38.000 -0.002 0.000 1.013 206 I HN 0.291 nan 8.210 nan 0.000 0.405 207 G N 2.741 111.638 108.800 0.162 0.000 2.283 207 G HA2 -0.289 3.661 3.960 -0.017 0.000 0.280 207 G HA3 -0.289 3.661 3.960 -0.017 0.000 0.280 207 G C 0.775 175.841 174.900 0.277 0.000 1.029 207 G CA 0.710 45.937 45.100 0.212 0.000 0.840 207 G HN 0.729 nan 8.290 nan 0.000 0.505 208 V N -2.302 117.693 119.914 0.135 0.000 3.541 208 V HA 0.529 4.639 4.120 -0.017 0.000 0.267 208 V C 1.635 177.672 176.094 -0.095 0.000 1.213 208 V CA 0.819 63.068 62.300 -0.086 0.000 1.149 208 V CB -0.374 31.360 31.823 -0.149 0.000 0.822 208 V HN 1.021 nan 8.190 nan 0.000 0.462 209 G N 1.366 110.156 108.800 -0.017 0.000 2.569 209 G HA2 0.480 4.429 3.960 -0.017 0.000 0.249 209 G HA3 0.480 4.429 3.960 -0.017 0.000 0.249 209 G C 0.019 174.908 174.900 -0.019 0.000 1.216 209 G CA 0.667 45.754 45.100 -0.021 0.000 0.845 209 G HN 0.734 nan 8.290 nan 0.000 0.568 210 T N -0.960 113.579 114.554 -0.024 0.000 2.901 210 T HA 0.623 4.962 4.350 -0.017 0.000 0.293 210 T C -1.610 173.082 174.700 -0.013 0.000 1.084 210 T CA -1.480 60.609 62.100 -0.018 0.000 1.008 210 T CB 2.554 71.405 68.868 -0.029 0.000 1.170 210 T HN 0.266 nan 8.240 nan 0.000 0.509 211 P HA -0.190 nan 4.420 nan 0.000 0.217 211 P C 1.772 179.066 177.300 -0.010 0.000 1.162 211 P CA 2.099 65.194 63.100 -0.008 0.000 0.901 211 P CB -0.704 30.992 31.700 -0.007 0.000 0.793 212 G N 0.514 109.307 108.800 -0.012 0.000 2.446 212 G HA2 -0.243 3.707 3.960 -0.017 0.000 0.217 212 G HA3 -0.243 3.707 3.960 -0.017 0.000 0.217 212 G C 1.615 176.507 174.900 -0.012 0.000 1.168 212 G CA 0.839 45.932 45.100 -0.012 0.000 0.771 212 G HN 0.142 nan 8.290 nan 0.000 0.551 213 I N 0.694 121.255 120.570 -0.015 0.000 2.127 213 I HA -0.177 3.983 4.170 -0.017 0.000 0.241 213 I C 2.659 178.770 176.117 -0.010 0.000 1.075 213 I CA 1.600 62.892 61.300 -0.014 0.000 1.334 213 I CB -1.142 36.846 38.000 -0.019 0.000 1.040 213 I HN 0.242 nan 8.210 nan 0.000 0.405 214 M N 1.184 120.778 119.600 -0.009 0.000 2.082 214 M HA -0.258 4.212 4.480 -0.017 0.000 0.258 214 M C 2.251 178.546 176.300 -0.009 0.000 1.069 214 M CA 1.945 57.240 55.300 -0.007 0.000 1.102 214 M CB -0.622 31.974 32.600 -0.006 0.000 1.336 214 M HN 0.097 nan 8.290 nan 0.000 0.404 215 K N -0.423 119.971 120.400 -0.010 0.000 2.026 215 K HA -0.197 4.112 4.320 -0.017 0.000 0.208 215 K C 1.600 178.194 176.600 -0.010 0.000 1.048 215 K CA 1.969 58.250 56.287 -0.010 0.000 0.929 215 K CB -0.303 32.191 32.500 -0.010 0.000 0.713 215 K HN 0.410 nan 8.250 nan 0.000 0.439 216 D N 0.651 121.046 120.400 -0.009 0.000 2.104 216 D HA -0.226 4.404 4.640 -0.017 0.000 0.194 216 D C 1.880 178.176 176.300 -0.006 0.000 0.994 216 D CA 1.070 55.065 54.000 -0.007 0.000 0.830 216 D CB -0.193 40.603 40.800 -0.007 0.000 0.959 216 D HN 0.261 nan 8.370 nan 0.000 0.452 217 M N 0.670 120.267 119.600 -0.005 0.000 2.067 217 M HA -0.133 4.336 4.480 -0.017 0.000 0.260 217 M C 2.211 178.507 176.300 -0.006 0.000 1.069 217 M CA 1.198 56.496 55.300 -0.002 0.000 1.117 217 M CB -0.575 32.026 32.600 0.000 0.000 1.334 217 M HN 0.000 nan 8.290 nan 0.000 0.407 218 L N -0.697 120.520 121.223 -0.011 0.000 2.046 218 L HA -0.206 4.124 4.340 -0.017 0.000 0.208 218 L C 2.684 179.542 176.870 -0.020 0.000 1.077 218 L CA 1.463 56.291 54.840 -0.019 0.000 0.747 218 L CB -0.886 41.161 42.059 -0.021 0.000 0.896 218 L HN 0.388 nan 8.230 nan 0.000 0.432 219 S N -0.299 115.391 115.700 -0.016 0.000 2.359 219 S HA -0.235 4.224 4.470 -0.017 0.000 0.224 219 S C 2.121 176.712 174.600 -0.014 0.000 1.035 219 S CA 1.443 59.633 58.200 -0.015 0.000 1.018 219 S CB -0.112 63.081 63.200 -0.012 0.000 0.876 219 S HN 0.457 nan 8.310 nan 0.000 0.448 220 A N 0.728 123.542 122.820 -0.010 0.000 1.877 220 A HA -0.016 4.293 4.320 -0.017 0.000 0.216 220 A C 2.348 179.926 177.584 -0.010 0.000 1.186 220 A CA 1.845 53.877 52.037 -0.007 0.000 0.620 220 A CB -1.092 17.907 19.000 -0.001 0.000 0.822 220 A HN 0.458 nan 8.150 nan 0.000 0.443 221 V N -0.065 119.841 119.914 -0.013 0.000 2.343 221 V HA -0.332 3.778 4.120 -0.017 0.000 0.247 221 V C 2.594 178.662 176.094 -0.044 0.000 1.051 221 V CA 2.279 64.566 62.300 -0.022 0.000 1.036 221 V CB -0.807 31.000 31.823 -0.025 0.000 0.654 221 V HN 0.578 nan 8.190 nan 0.000 0.451 222 M N -0.567 119.006 119.600 -0.045 0.000 2.435 222 M HA -0.198 4.272 4.480 -0.017 0.000 0.262 222 M C 2.242 178.513 176.300 -0.048 0.000 1.065 222 M CA 1.368 56.635 55.300 -0.056 0.000 1.076 222 M CB -0.363 32.211 32.600 -0.043 0.000 1.403 222 M HN 0.364 nan 8.290 nan 0.000 0.454 223 Q N 0.199 119.980 119.800 -0.032 0.000 2.167 223 Q HA -0.113 4.217 4.340 -0.017 0.000 0.202 223 Q C 1.654 177.640 176.000 -0.023 0.000 0.970 223 Q CA 1.139 56.929 55.803 -0.022 0.000 0.855 223 Q CB -0.090 28.641 28.738 -0.012 0.000 0.911 223 Q HN 0.612 nan 8.270 nan 0.000 0.438 224 E N -0.050 120.130 120.200 -0.032 0.000 2.206 224 E HA 0.090 4.430 4.350 -0.017 0.000 0.195 224 E C 0.430 176.979 176.600 -0.085 0.000 0.935 224 E CA 0.236 56.621 56.400 -0.025 0.000 0.875 224 E CB 0.547 30.246 29.700 -0.001 0.000 0.841 224 E HN 0.001 nan 8.360 nan 0.000 0.477 225 V N 5.364 125.176 119.914 -0.170 0.000 2.370 225 V HA 0.223 4.333 4.120 -0.017 0.000 0.283 225 V C -2.258 173.652 176.094 -0.307 0.000 1.023 225 V CA -1.948 60.115 62.300 -0.396 0.000 0.857 225 V CB 1.416 32.981 31.823 -0.430 0.000 0.985 225 V HN 0.031 nan 8.190 nan 0.000 0.443 226 P HA 0.000 nan 4.420 nan 0.000 0.265 226 P C 0.841 178.050 177.300 -0.151 0.000 1.187 226 P CA -0.201 62.801 63.100 -0.163 0.000 0.766 226 P CB 1.051 32.695 31.700 -0.093 0.000 0.820 227 L N 4.179 125.348 121.223 -0.091 0.000 2.021 227 L HA -0.272 4.058 4.340 -0.017 0.000 0.215 227 L C 2.521 179.351 176.870 -0.067 0.000 1.074 227 L CA 2.683 57.479 54.840 -0.073 0.000 0.760 227 L CB -1.713 40.319 42.059 -0.046 0.000 0.889 227 L HN 0.531 nan 8.230 nan 0.000 0.433 228 A N -1.068 121.726 122.820 -0.044 0.000 2.032 228 A HA -0.119 4.191 4.320 -0.017 0.000 0.221 228 A C 2.176 179.739 177.584 -0.035 0.000 1.165 228 A CA 1.674 53.698 52.037 -0.021 0.000 0.645 228 A CB -0.980 18.028 19.000 0.013 0.000 0.807 228 A HN 0.542 nan 8.150 nan 0.000 0.453 229 A N -1.220 121.557 122.820 -0.071 0.000 2.278 229 A HA 0.475 4.785 4.320 -0.017 0.000 0.212 229 A C 0.425 177.913 177.584 -0.161 0.000 1.213 229 A CA 0.038 52.014 52.037 -0.103 0.000 0.840 229 A CB -0.161 18.780 19.000 -0.098 0.000 0.866 229 A HN 0.293 nan 8.150 nan 0.000 0.489 230 L N -0.274 120.868 121.223 -0.136 0.000 2.325 230 L HA 0.775 5.105 4.340 -0.017 0.000 0.278 230 L C 0.230 177.027 176.870 -0.123 0.000 1.023 230 L CA -0.056 54.703 54.840 -0.135 0.000 0.811 230 L CB 1.100 43.094 42.059 -0.109 0.000 1.249 230 L HN 0.229 nan 8.230 nan 0.000 0.431 231 A N 2.737 125.475 122.820 -0.138 0.000 2.515 231 A HA 0.834 5.144 4.320 -0.017 0.000 0.296 231 A C -1.287 176.247 177.584 -0.084 0.000 1.094 231 A CA -0.476 51.489 52.037 -0.119 0.000 0.718 231 A CB 2.036 20.932 19.000 -0.173 0.000 1.307 231 A HN 0.355 nan 8.150 nan 0.000 0.408 232 V N 0.931 120.819 119.914 -0.043 0.000 2.604 232 V HA 0.475 4.585 4.120 -0.017 0.000 0.305 232 V C -0.980 175.147 176.094 0.055 0.000 1.043 232 V CA -0.336 61.964 62.300 0.000 0.000 0.888 232 V CB 1.808 33.622 31.823 -0.015 0.000 0.995 232 V HN 0.995 nan 8.190 nan 0.000 0.429 233 H N 3.281 122.342 119.070 -0.015 0.000 2.854 233 H HA 0.532 5.077 4.556 -0.017 0.000 0.275 233 H C -0.955 174.355 175.328 -0.030 0.000 1.198 233 H CA -0.268 55.782 56.048 0.002 0.000 1.489 233 H CB 0.654 30.504 29.762 0.146 0.000 1.519 233 H HN 0.723 nan 8.280 nan 0.000 0.503 234 C N 4.767 123.941 119.300 -0.209 0.000 2.329 234 C HA 0.347 4.796 4.460 -0.017 0.000 0.329 234 C C 0.015 174.829 174.990 -0.293 0.000 1.275 234 C CA -0.770 58.159 59.018 -0.148 0.000 1.726 234 C CB 0.076 27.772 27.740 -0.073 0.000 2.291 234 C HN 0.790 nan 8.230 nan 0.000 0.514 235 H N 1.320 120.355 119.070 -0.059 0.000 2.487 235 H HA 0.124 4.669 4.556 -0.017 0.000 0.333 235 H C -0.095 175.219 175.328 -0.024 0.000 1.114 235 H CA 0.222 56.237 56.048 -0.055 0.000 1.310 235 H CB 1.508 31.259 29.762 -0.018 0.000 1.462 235 H HN 0.666 nan 8.280 nan 0.000 0.516 236 D N 1.548 121.977 120.400 0.048 0.000 2.370 236 D HA 0.015 4.644 4.640 -0.017 0.000 0.230 236 D C 1.093 177.399 176.300 0.009 0.000 1.143 236 D CA 0.073 54.087 54.000 0.024 0.000 0.834 236 D CB 0.227 41.018 40.800 -0.014 0.000 0.944 236 D HN 0.498 nan 8.370 nan 0.000 0.504 237 T N -0.436 114.121 114.554 0.005 0.000 2.737 237 T HA -0.222 4.117 4.350 -0.017 0.000 0.269 237 T C 0.865 175.365 174.700 -0.334 0.000 1.040 237 T CA 1.312 63.310 62.100 -0.170 0.000 1.142 237 T CB -0.224 68.512 68.868 -0.219 0.000 0.861 237 T HN 0.343 nan 8.240 nan 0.000 0.456 238 Y N -0.001 120.302 120.300 0.006 0.000 2.555 238 Y HA 0.439 4.978 4.550 -0.017 0.000 0.259 238 Y C 1.629 177.528 175.900 -0.003 0.000 1.179 238 Y CA -0.450 57.650 58.100 -0.001 0.000 1.230 238 Y CB 0.197 38.655 38.460 -0.003 0.000 1.146 238 Y HN 0.278 nan 8.280 nan 0.000 0.526 239 G N 0.415 109.264 108.800 0.081 0.000 2.176 239 G HA2 -0.269 3.680 3.960 -0.017 0.000 0.252 239 G HA3 -0.269 3.680 3.960 -0.017 0.000 0.252 239 G C 0.822 175.755 174.900 0.055 0.000 1.024 239 G CA 0.425 45.555 45.100 0.050 0.000 0.755 239 G HN 0.337 nan 8.290 nan 0.000 0.507 240 Q N -1.137 118.707 119.800 0.073 0.000 2.247 240 Q HA 0.466 4.796 4.340 -0.017 0.000 0.211 240 Q C 2.534 178.550 176.000 0.026 0.000 0.861 240 Q CA 0.845 56.678 55.803 0.049 0.000 0.949 240 Q CB 0.211 28.983 28.738 0.058 0.000 1.115 240 Q HN 0.786 nan 8.270 nan 0.000 0.507 241 A N 1.261 124.091 122.820 0.018 0.000 1.892 241 A HA -0.194 4.116 4.320 -0.017 0.000 0.218 241 A C 2.047 179.616 177.584 -0.025 0.000 1.188 241 A CA 1.523 53.551 52.037 -0.015 0.000 0.631 241 A CB -0.492 18.480 19.000 -0.045 0.000 0.822 241 A HN 0.316 nan 8.150 nan 0.000 0.447 242 L N -0.729 120.485 121.223 -0.016 0.000 2.072 242 L HA 0.098 4.428 4.340 -0.017 0.000 0.205 242 L C 2.683 179.550 176.870 -0.006 0.000 1.079 242 L CA 1.951 56.783 54.840 -0.013 0.000 0.752 242 L CB -0.687 41.370 42.059 -0.004 0.000 0.906 242 L HN 0.327 nan 8.230 nan 0.000 0.436 243 A N -0.589 122.231 122.820 -0.000 0.000 1.933 243 A HA -0.224 4.086 4.320 -0.017 0.000 0.218 243 A C 2.087 179.669 177.584 -0.003 0.000 1.175 243 A CA 2.021 54.059 52.037 0.001 0.000 0.628 243 A CB -0.923 18.080 19.000 0.006 0.000 0.814 243 A HN 0.675 nan 8.150 nan 0.000 0.444 244 N N -0.957 117.741 118.700 -0.003 0.000 2.270 244 N HA -0.094 4.636 4.740 -0.017 0.000 0.181 244 N C 1.486 176.989 175.510 -0.012 0.000 1.016 244 N CA 1.493 54.540 53.050 -0.005 0.000 0.870 244 N CB -0.133 38.354 38.487 -0.001 0.000 0.979 244 N HN 0.429 nan 8.380 nan 0.000 0.431 245 T N 1.550 116.094 114.554 -0.018 0.000 2.857 245 T HA -0.032 4.308 4.350 -0.017 0.000 0.266 245 T C 1.862 176.551 174.700 -0.018 0.000 1.048 245 T CA 0.386 62.472 62.100 -0.023 0.000 1.139 245 T CB -0.094 68.754 68.868 -0.033 0.000 0.874 245 T HN 0.195 nan 8.240 nan 0.000 0.455 246 L N 0.363 121.578 121.223 -0.013 0.000 2.046 246 L HA -0.104 4.226 4.340 -0.017 0.000 0.208 246 L C 2.483 179.346 176.870 -0.011 0.000 1.077 246 L CA 1.500 56.333 54.840 -0.011 0.000 0.747 246 L CB -0.302 41.754 42.059 -0.006 0.000 0.896 246 L HN 0.293 nan 8.230 nan 0.000 0.432 247 M N -0.007 119.586 119.600 -0.011 0.000 2.108 247 M HA -0.173 4.297 4.480 -0.017 0.000 0.261 247 M C 2.212 178.504 176.300 -0.014 0.000 1.066 247 M CA 2.206 57.500 55.300 -0.011 0.000 1.107 247 M CB -0.554 32.041 32.600 -0.009 0.000 1.356 247 M HN 0.263 nan 8.290 nan 0.000 0.406 248 A N -0.075 122.735 122.820 -0.016 0.000 1.902 248 A HA -0.124 4.185 4.320 -0.017 0.000 0.217 248 A C 2.181 179.752 177.584 -0.020 0.000 1.181 248 A CA 1.859 53.885 52.037 -0.019 0.000 0.623 248 A CB -1.163 17.824 19.000 -0.022 0.000 0.818 248 A HN 0.586 nan 8.150 nan 0.000 0.443 249 L N -0.876 120.335 121.223 -0.019 0.000 2.042 249 L HA -0.282 4.047 4.340 -0.017 0.000 0.210 249 L C 2.833 179.694 176.870 -0.016 0.000 1.076 249 L CA 1.758 56.587 54.840 -0.018 0.000 0.749 249 L CB -0.646 41.403 42.059 -0.017 0.000 0.893 249 L HN 0.474 nan 8.230 nan 0.000 0.432 250 Q N -0.857 118.934 119.800 -0.014 0.000 2.291 250 Q HA -0.144 4.186 4.340 -0.017 0.000 0.206 250 Q C 2.019 178.010 176.000 -0.014 0.000 0.976 250 Q CA 1.038 56.833 55.803 -0.013 0.000 0.875 250 Q CB 0.003 28.735 28.738 -0.011 0.000 0.927 250 Q HN 0.496 nan 8.270 nan 0.000 0.450 251 M N -1.704 117.887 119.600 -0.016 0.000 2.556 251 M HA 0.119 4.589 4.480 -0.017 0.000 0.245 251 M C 1.051 177.339 176.300 -0.020 0.000 1.128 251 M CA 0.985 56.274 55.300 -0.018 0.000 1.069 251 M CB 0.668 33.256 32.600 -0.019 0.000 1.469 251 M HN 0.424 nan 8.290 nan 0.000 0.494 252 G N 0.370 109.159 108.800 -0.019 0.000 2.179 252 G HA2 -0.180 3.769 3.960 -0.017 0.000 0.220 252 G HA3 -0.180 3.769 3.960 -0.017 0.000 0.220 252 G C 0.132 175.018 174.900 -0.024 0.000 0.990 252 G CA -0.196 44.892 45.100 -0.020 0.000 0.646 252 G HN 0.284 nan 8.290 nan 0.000 0.517 253 V N 2.190 122.087 119.914 -0.028 0.000 2.585 253 V HA 0.433 4.542 4.120 -0.017 0.000 0.296 253 V C 1.420 177.497 176.094 -0.029 0.000 1.035 253 V CA 1.223 63.502 62.300 -0.034 0.000 1.084 253 V CB 1.492 33.292 31.823 -0.038 0.000 0.953 253 V HN 0.976 nan 8.190 nan 0.000 0.483 254 S N 3.005 118.688 115.700 -0.029 0.000 2.664 254 S HA 0.354 4.814 4.470 -0.017 0.000 0.245 254 S C -0.305 174.279 174.600 -0.025 0.000 1.019 254 S CA -0.279 57.908 58.200 -0.022 0.000 0.996 254 S CB 0.786 63.980 63.200 -0.011 0.000 0.878 254 S HN 0.747 nan 8.310 nan 0.000 0.493 255 V N 0.946 120.838 119.914 -0.037 0.000 2.612 255 V HA 0.837 4.947 4.120 -0.017 0.000 0.301 255 V C -1.006 175.060 176.094 -0.047 0.000 1.059 255 V CA -0.353 61.922 62.300 -0.042 0.000 0.886 255 V CB 1.638 33.431 31.823 -0.050 0.000 1.007 255 V HN 0.621 nan 8.190 nan 0.000 0.426 256 V N 3.682 123.571 119.914 -0.041 0.000 2.876 256 V HA 0.805 4.914 4.120 -0.017 0.000 0.312 256 V C -1.049 175.024 176.094 -0.034 0.000 1.085 256 V CA -0.456 61.820 62.300 -0.040 0.000 0.945 256 V CB 2.301 34.096 31.823 -0.045 0.000 1.017 256 V HN 0.860 nan 8.190 nan 0.000 0.428 257 D N 3.082 123.469 120.400 -0.022 0.000 2.229 257 D HA 0.820 5.450 4.640 -0.017 0.000 0.249 257 D C -0.173 176.055 176.300 -0.121 0.000 1.027 257 D CA 0.235 54.233 54.000 -0.002 0.000 0.923 257 D CB 1.751 42.688 40.800 0.228 0.000 1.174 257 D HN 1.183 nan 8.370 nan 0.000 0.443 258 S N -0.770 114.870 115.700 -0.100 0.000 2.565 258 S HA 0.525 4.985 4.470 -0.017 0.000 0.274 258 S C -1.012 173.539 174.600 -0.082 0.000 1.144 258 S CA -0.988 57.131 58.200 -0.135 0.000 0.849 258 S CB 1.121 64.261 63.200 -0.100 0.000 1.103 258 S HN 0.133 nan 8.310 nan 0.000 0.455 259 S N 1.339 116.987 115.700 -0.087 0.000 2.565 259 S HA 0.564 5.024 4.470 -0.017 0.000 0.290 259 S C 1.483 176.065 174.600 -0.030 0.000 1.150 259 S CA -0.704 57.472 58.200 -0.040 0.000 1.058 259 S CB 1.408 64.590 63.200 -0.030 0.000 1.032 259 S HN 0.695 nan 8.310 nan 0.000 0.510 260 V N 2.547 122.454 119.914 -0.012 0.000 2.288 260 V HA -0.274 3.836 4.120 -0.017 0.000 0.229 260 V C 2.103 178.192 176.094 -0.009 0.000 0.983 260 V CA 2.251 64.547 62.300 -0.006 0.000 1.006 260 V CB -1.038 30.793 31.823 0.012 0.000 0.660 260 V HN 1.028 nan 8.190 nan 0.000 0.490 261 A N 0.153 122.972 122.820 -0.001 0.000 2.281 261 A HA 0.439 4.749 4.320 -0.017 0.000 0.231 261 A C 1.544 179.119 177.584 -0.015 0.000 1.317 261 A CA 0.844 52.877 52.037 -0.007 0.000 0.959 261 A CB -1.195 17.804 19.000 -0.002 0.000 0.900 261 A HN 1.958 nan 8.150 nan 0.000 0.497 262 G N -0.986 107.801 108.800 -0.021 0.000 2.182 262 G HA2 -0.212 3.738 3.960 -0.017 0.000 0.248 262 G HA3 -0.212 3.738 3.960 -0.017 0.000 0.248 262 G C 0.134 175.026 174.900 -0.014 0.000 1.042 262 G CA 0.319 45.403 45.100 -0.027 0.000 0.775 262 G HN 0.464 nan 8.290 nan 0.000 0.501 263 L N -0.342 120.878 121.223 -0.005 0.000 2.540 263 L HA 0.663 4.993 4.340 -0.017 0.000 0.215 263 L C 1.558 178.445 176.870 0.029 0.000 1.204 263 L CA 0.545 55.390 54.840 0.009 0.000 0.841 263 L CB 0.188 42.255 42.059 0.013 0.000 1.420 263 L HN 1.331 nan 8.230 nan 0.000 0.519 274 G N 0.696 109.524 108.800 0.047 0.000 3.194 274 G HA2 0.461 4.411 3.960 -0.017 0.000 0.160 274 G HA3 0.461 4.411 3.960 -0.017 0.000 0.160 274 G C -0.515 174.487 174.900 0.169 0.000 1.267 274 G CA -0.517 44.668 45.100 0.141 0.000 0.962 274 G HN 0.609 nan 8.290 nan 0.000 0.612 275 N N 0.033 118.748 118.700 0.025 0.000 2.340 275 N HA 0.074 4.804 4.740 -0.017 0.000 0.236 275 N C -0.113 175.282 175.510 -0.190 0.000 1.296 275 N CA -0.396 52.480 53.050 -0.290 0.000 0.896 275 N CB 1.205 39.520 38.487 -0.286 0.000 1.127 275 N HN 0.264 nan 8.380 nan 0.000 0.442 276 L N 1.439 122.513 121.223 -0.249 0.000 2.513 276 L HA 0.116 4.446 4.340 -0.017 0.000 0.272 276 L C 0.133 176.937 176.870 -0.110 0.000 1.187 276 L CA -0.300 54.451 54.840 -0.148 0.000 0.895 276 L CB -0.274 41.693 42.059 -0.153 0.000 1.147 276 L HN 0.549 nan 8.230 nan 0.000 0.483 277 A N 4.088 126.867 122.820 -0.070 0.000 2.522 277 A HA 0.244 4.554 4.320 -0.017 0.000 0.256 277 A C 1.357 178.915 177.584 -0.043 0.000 1.086 277 A CA 0.488 52.495 52.037 -0.050 0.000 0.763 277 A CB -0.390 18.587 19.000 -0.038 0.000 1.024 277 A HN 0.985 nan 8.150 nan 0.000 0.502 278 T N 2.546 117.076 114.554 -0.041 0.000 2.699 278 T HA -0.187 4.152 4.350 -0.017 0.000 0.268 278 T C 1.595 176.286 174.700 -0.014 0.000 1.036 278 T CA 2.424 64.504 62.100 -0.034 0.000 1.147 278 T CB -0.208 68.641 68.868 -0.033 0.000 0.862 278 T HN 0.842 nan 8.240 nan 0.000 0.446 279 E N 0.962 121.158 120.200 -0.007 0.000 2.110 279 E HA -0.106 4.234 4.350 -0.017 0.000 0.193 279 E C 2.052 178.675 176.600 0.039 0.000 0.988 279 E CA 1.137 57.545 56.400 0.013 0.000 0.804 279 E CB -0.189 29.512 29.700 0.002 0.000 0.745 279 E HN 0.405 nan 8.360 nan 0.000 0.458 280 D N -0.058 120.350 120.400 0.013 0.000 2.178 280 D HA -0.118 4.511 4.640 -0.017 0.000 0.202 280 D C 1.780 178.120 176.300 0.066 0.000 0.974 280 D CA 0.502 54.518 54.000 0.026 0.000 0.841 280 D CB -0.111 40.682 40.800 -0.011 0.000 0.953 280 D HN 0.091 nan 8.370 nan 0.000 0.478 281 L N 0.649 121.888 121.223 0.027 0.000 2.072 281 L HA -0.084 4.245 4.340 -0.017 0.000 0.205 281 L C 2.231 179.115 176.870 0.023 0.000 1.079 281 L CA 1.167 56.015 54.840 0.014 0.000 0.752 281 L CB -0.558 41.489 42.059 -0.021 0.000 0.906 281 L HN 0.063 nan 8.230 nan 0.000 0.436 282 V N -2.251 117.678 119.914 0.025 0.000 2.427 282 V HA -0.269 3.841 4.120 -0.017 0.000 0.248 282 V C 2.410 178.524 176.094 0.033 0.000 1.051 282 V CA 1.772 64.077 62.300 0.010 0.000 1.048 282 V CB -1.695 30.129 31.823 0.002 0.000 0.666 282 V HN 0.577 nan 8.190 nan 0.000 0.456 283 Y N 0.764 121.047 120.300 -0.028 0.000 2.128 283 Y HA -0.245 4.294 4.550 -0.017 0.000 0.284 283 Y C 2.691 178.580 175.900 -0.018 0.000 1.154 283 Y CA 2.772 60.859 58.100 -0.021 0.000 1.149 283 Y CB -0.221 38.228 38.460 -0.018 0.000 0.976 283 Y HN 0.261 nan 8.280 nan 0.000 0.505 284 M N -0.589 119.049 119.600 0.062 0.000 2.067 284 M HA -0.229 4.240 4.480 -0.017 0.000 0.260 284 M C 2.063 178.315 176.300 -0.081 0.000 1.069 284 M CA 1.951 57.243 55.300 -0.014 0.000 1.117 284 M CB -0.393 32.233 32.600 0.043 0.000 1.334 284 M HN 0.419 nan 8.290 nan 0.000 0.407 285 L N -0.000 121.191 121.223 -0.054 0.000 1.990 285 L HA -0.271 4.059 4.340 -0.017 0.000 0.213 285 L C 2.346 179.168 176.870 -0.080 0.000 1.072 285 L CA 1.815 56.621 54.840 -0.057 0.000 0.755 285 L CB -0.999 41.032 42.059 -0.047 0.000 0.889 285 L HN 0.412 nan 8.230 nan 0.000 0.432 286 E N -0.056 120.078 120.200 -0.110 0.000 2.085 286 E HA -0.193 4.147 4.350 -0.017 0.000 0.194 286 E C 2.170 178.680 176.600 -0.150 0.000 0.994 286 E CA 1.079 57.408 56.400 -0.118 0.000 0.801 286 E CB -0.332 29.286 29.700 -0.136 0.000 0.743 286 E HN 0.585 nan 8.360 nan 0.000 0.453 287 G N 0.573 109.230 108.800 -0.240 0.000 2.448 287 G HA2 -0.201 3.749 3.960 -0.017 0.000 0.219 287 G HA3 -0.201 3.749 3.960 -0.017 0.000 0.219 287 G C 1.270 176.097 174.900 -0.121 0.000 1.127 287 G CA 0.473 45.436 45.100 -0.229 0.000 0.766 287 G HN 0.068 nan 8.290 nan 0.000 0.552 288 L N 0.299 121.467 121.223 -0.091 0.000 2.607 288 L HA 0.366 4.696 4.340 -0.017 0.000 0.228 288 L C 1.994 178.841 176.870 -0.038 0.000 1.123 288 L CA 0.481 55.289 54.840 -0.053 0.000 0.890 288 L CB -0.053 41.982 42.059 -0.041 0.000 1.103 288 L HN 0.323 nan 8.230 nan 0.000 0.468 289 G N 0.161 108.936 108.800 -0.041 0.000 2.153 289 G HA2 -0.294 3.655 3.960 -0.017 0.000 0.252 289 G HA3 -0.294 3.655 3.960 -0.017 0.000 0.252 289 G C 0.392 175.295 174.900 0.005 0.000 0.994 289 G CA 0.207 45.296 45.100 -0.018 0.000 0.698 289 G HN 0.325 nan 8.290 nan 0.000 0.521 290 I N 0.754 121.324 120.570 0.000 0.000 2.342 290 I HA 0.279 4.439 4.170 -0.017 0.000 0.291 290 I C 0.841 176.987 176.117 0.047 0.000 1.010 290 I CA -1.107 60.206 61.300 0.022 0.000 1.308 290 I CB 0.873 38.872 38.000 -0.001 0.000 1.400 290 I HN 0.190 nan 8.210 nan 0.000 0.488 291 H N 4.707 123.763 119.070 -0.024 0.000 2.803 291 H HA 0.076 4.622 4.556 -0.017 0.000 0.330 291 H C 0.981 176.297 175.328 -0.019 0.000 1.057 291 H CA 0.428 56.463 56.048 -0.020 0.000 1.458 291 H CB 0.999 30.752 29.762 -0.015 0.000 1.470 291 H HN 0.718 nan 8.280 nan 0.000 0.560 292 T N 0.296 114.564 114.554 -0.478 0.000 2.959 292 T HA 0.195 4.535 4.350 -0.017 0.000 0.254 292 T C 1.633 176.074 174.700 -0.432 0.000 1.003 292 T CA 0.367 62.267 62.100 -0.333 0.000 0.950 292 T CB -0.073 68.683 68.868 -0.186 0.000 1.090 292 T HN 0.833 nan 8.240 nan 0.000 0.503 293 G N 1.147 109.479 108.800 -0.781 0.000 2.168 293 G HA2 -0.228 3.722 3.960 -0.017 0.000 0.263 293 G HA3 -0.228 3.722 3.960 -0.017 0.000 0.263 293 G C 0.072 174.864 174.900 -0.180 0.000 0.977 293 G CA 0.269 45.119 45.100 -0.416 0.000 0.659 293 G HN 0.774 nan 8.290 nan 0.000 0.533 294 V N 0.996 120.806 119.914 -0.174 0.000 2.539 294 V HA 0.476 4.586 4.120 -0.017 0.000 0.292 294 V C 0.419 176.477 176.094 -0.060 0.000 1.045 294 V CA -0.973 61.270 62.300 -0.096 0.000 0.945 294 V CB 1.845 33.617 31.823 -0.086 0.000 0.993 294 V HN 0.356 nan 8.190 nan 0.000 0.464 295 N N 3.448 122.128 118.700 -0.034 0.000 2.500 295 N HA 0.099 4.828 4.740 -0.017 0.000 0.236 295 N C 0.706 176.212 175.510 -0.007 0.000 1.022 295 N CA -0.434 52.609 53.050 -0.012 0.000 0.935 295 N CB 1.294 39.781 38.487 -0.000 0.000 1.147 295 N HN 0.649 nan 8.380 nan 0.000 0.512 296 L N 4.508 125.732 121.223 0.001 0.000 2.013 296 L HA -0.224 4.106 4.340 -0.017 0.000 0.212 296 L C 2.039 178.920 176.870 0.018 0.000 1.073 296 L CA 1.938 56.788 54.840 0.016 0.000 0.753 296 L CB -0.450 41.632 42.059 0.039 0.000 0.890 296 L HN 0.561 nan 8.230 nan 0.000 0.432 297 Q N 0.065 119.877 119.800 0.020 0.000 2.061 297 Q HA -0.256 4.074 4.340 -0.017 0.000 0.204 297 Q C 2.288 178.296 176.000 0.015 0.000 0.984 297 Q CA 2.096 57.910 55.803 0.019 0.000 0.846 297 Q CB -0.477 28.273 28.738 0.020 0.000 0.902 297 Q HN 0.604 nan 8.270 nan 0.000 0.421 298 K N 0.493 120.899 120.400 0.009 0.000 2.097 298 K HA -0.011 4.298 4.320 -0.017 0.000 0.205 298 K C 2.222 178.822 176.600 0.000 0.000 1.050 298 K CA 0.440 56.730 56.287 0.004 0.000 0.938 298 K CB -0.179 32.321 32.500 -0.000 0.000 0.718 298 K HN 0.115 nan 8.250 nan 0.000 0.442 299 L N 1.283 122.504 121.223 -0.003 0.000 2.012 299 L HA -0.227 4.103 4.340 -0.017 0.000 0.210 299 L C 2.143 179.018 176.870 0.009 0.000 1.073 299 L CA 1.377 56.214 54.840 -0.005 0.000 0.748 299 L CB -0.213 41.841 42.059 -0.008 0.000 0.891 299 L HN 0.263 nan 8.230 nan 0.000 0.431 300 L N -0.335 120.896 121.223 0.013 0.000 2.012 300 L HA -0.286 4.044 4.340 -0.017 0.000 0.210 300 L C 2.495 179.383 176.870 0.030 0.000 1.073 300 L CA 1.610 56.461 54.840 0.018 0.000 0.748 300 L CB -0.496 41.572 42.059 0.015 0.000 0.891 300 L HN 0.320 nan 8.230 nan 0.000 0.431 301 E N -0.078 120.140 120.200 0.031 0.000 2.049 301 E HA -0.280 4.059 4.350 -0.017 0.000 0.198 301 E C 2.263 178.906 176.600 0.072 0.000 1.007 301 E CA 1.384 57.811 56.400 0.046 0.000 0.809 301 E CB -0.251 29.466 29.700 0.028 0.000 0.749 301 E HN 0.513 nan 8.360 nan 0.000 0.450 302 A N 0.891 123.739 122.820 0.046 0.000 1.948 302 A HA -0.166 4.144 4.320 -0.017 0.000 0.220 302 A C 2.389 180.045 177.584 0.120 0.000 1.177 302 A CA 1.911 53.986 52.037 0.064 0.000 0.636 302 A CB -1.130 17.879 19.000 0.014 0.000 0.815 302 A HN 0.394 nan 8.150 nan 0.000 0.449 303 G N -0.274 108.571 108.800 0.074 0.000 2.403 303 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.216 303 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.216 303 G C 1.437 176.377 174.900 0.067 0.000 1.154 303 G CA 1.182 46.319 45.100 0.062 0.000 0.784 303 G HN 0.646 nan 8.290 nan 0.000 0.538 304 N N -0.113 118.632 118.700 0.076 0.000 2.166 304 N HA -0.116 4.614 4.740 -0.017 0.000 0.186 304 N C 1.754 177.315 175.510 0.085 0.000 1.019 304 N CA 1.066 54.153 53.050 0.063 0.000 0.856 304 N CB -0.351 38.174 38.487 0.063 0.000 0.993 304 N HN 0.266 nan 8.380 nan 0.000 0.426 305 F N 0.691 120.639 119.950 -0.003 0.000 2.014 305 F HA -0.102 4.414 4.527 -0.019 0.000 0.295 305 F C 2.131 177.930 175.800 -0.001 0.000 1.145 305 F CA 1.338 59.338 58.000 -0.001 0.000 1.178 305 F CB -0.885 38.116 39.000 0.002 0.000 0.972 305 F HN 0.125 nan 8.300 nan 0.000 0.476 306 I N 0.306 120.910 120.570 0.058 0.000 2.335 306 I HA -0.293 3.867 4.170 -0.017 0.000 0.251 306 I C 2.277 178.319 176.117 -0.125 0.000 1.129 306 I CA 1.293 62.549 61.300 -0.074 0.000 1.402 306 I CB -1.159 36.889 38.000 0.080 0.000 1.069 306 I HN 0.375 nan 8.210 nan 0.000 0.424 307 C N 0.277 119.534 119.300 -0.071 0.000 2.419 307 C HA -0.143 4.307 4.460 -0.017 0.000 0.281 307 C C 2.643 177.571 174.990 -0.103 0.000 1.336 307 C CA 1.064 60.042 59.018 -0.066 0.000 1.770 307 C CB -1.170 26.549 27.740 -0.034 0.000 1.929 307 C HN 0.590 nan 8.230 nan 0.000 0.509 308 Q N 0.299 120.002 119.800 -0.161 0.000 2.089 308 Q HA 0.028 4.358 4.340 -0.017 0.000 0.195 308 Q C 2.406 178.278 176.000 -0.214 0.000 0.963 308 Q CA 1.331 57.032 55.803 -0.170 0.000 0.834 308 Q CB -0.383 28.248 28.738 -0.177 0.000 0.906 308 Q HN 0.626 nan 8.270 nan 0.000 0.452 309 A N 0.397 123.004 122.820 -0.354 0.000 2.259 309 A HA -0.100 4.210 4.320 -0.017 0.000 0.212 309 A C 1.672 179.153 177.584 -0.173 0.000 1.178 309 A CA 0.907 52.756 52.037 -0.314 0.000 0.734 309 A CB -0.091 18.619 19.000 -0.482 0.000 0.774 309 A HN 0.270 nan 8.150 nan 0.000 0.481 310 L N -1.385 119.754 121.223 -0.141 0.000 2.781 310 L HA 0.289 4.618 4.340 -0.017 0.000 0.245 310 L C 0.677 177.506 176.870 -0.067 0.000 1.118 310 L CA 0.701 55.490 54.840 -0.084 0.000 0.918 310 L CB -0.545 41.474 42.059 -0.067 0.000 1.246 310 L HN 0.605 nan 8.230 nan 0.000 0.526 311 N N 0.689 119.342 118.700 -0.077 0.000 2.740 311 N HA -0.251 4.478 4.740 -0.017 0.000 0.248 311 N C -0.504 174.979 175.510 -0.045 0.000 1.062 311 N CA 0.713 53.728 53.050 -0.059 0.000 0.704 311 N CB -0.368 38.090 38.487 -0.049 0.000 0.968 311 N HN 0.493 nan 8.380 nan 0.000 0.547 312 R N -0.359 120.114 120.500 -0.046 0.000 2.725 312 R HA 0.489 4.819 4.340 -0.017 0.000 0.277 312 R C -1.054 175.226 176.300 -0.033 0.000 0.987 312 R CA -0.982 55.097 56.100 -0.035 0.000 0.901 312 R CB 0.813 31.094 30.300 -0.031 0.000 1.207 312 R HN -0.026 nan 8.270 nan 0.000 0.463 313 K N 1.069 121.452 120.400 -0.028 0.000 2.355 313 K HA 0.117 4.427 4.320 -0.017 0.000 0.270 313 K C 0.169 176.755 176.600 -0.024 0.000 1.003 313 K CA -0.141 56.130 56.287 -0.026 0.000 0.957 313 K CB 0.850 33.336 32.500 -0.024 0.000 0.939 313 K HN 0.671 nan 8.250 nan 0.000 0.482 314 T N 0.075 114.615 114.554 -0.022 0.000 2.855 314 T HA -0.006 4.333 4.350 -0.017 0.000 0.314 314 T C 0.725 175.411 174.700 -0.023 0.000 1.077 314 T CA -0.101 61.987 62.100 -0.020 0.000 1.095 314 T CB 0.470 69.328 68.868 -0.017 0.000 0.987 314 T HN 0.478 nan 8.240 nan 0.000 0.546 315 S N 1.698 117.384 115.700 -0.023 0.000 2.578 315 S HA 0.235 4.695 4.470 -0.017 0.000 0.231 315 S C 0.434 175.015 174.600 -0.031 0.000 0.994 315 S CA -0.385 57.799 58.200 -0.027 0.000 0.956 315 S CB 0.304 63.490 63.200 -0.024 0.000 0.870 315 S HN 0.687 nan 8.310 nan 0.000 0.494 316 S N 2.312 117.993 115.700 -0.031 0.000 2.422 316 S HA 0.204 4.664 4.470 -0.017 0.000 0.283 316 S C 1.305 175.875 174.600 -0.051 0.000 1.163 316 S CA -0.535 57.642 58.200 -0.038 0.000 1.054 316 S CB 0.185 63.366 63.200 -0.031 0.000 0.967 316 S HN 0.143 nan 8.310 nan 0.000 0.499 317 K N 3.805 124.169 120.400 -0.061 0.000 2.103 317 K HA -0.069 4.240 4.320 -0.017 0.000 0.207 317 K C 1.955 178.491 176.600 -0.106 0.000 1.048 317 K CA 0.947 57.188 56.287 -0.077 0.000 0.930 317 K CB -0.641 31.810 32.500 -0.082 0.000 0.716 317 K HN 0.550 nan 8.250 nan 0.000 0.444 318 V N 1.496 121.334 119.914 -0.127 0.000 2.332 318 V HA -0.258 3.852 4.120 -0.017 0.000 0.248 318 V C 2.431 178.464 176.094 -0.101 0.000 1.055 318 V CA 2.010 64.210 62.300 -0.166 0.000 1.038 318 V CB -0.646 31.086 31.823 -0.153 0.000 0.651 318 V HN 0.318 nan 8.190 nan 0.000 0.450 319 A N -0.829 121.953 122.820 -0.063 0.000 1.929 319 A HA -0.235 4.075 4.320 -0.017 0.000 0.216 319 A C 2.117 179.677 177.584 -0.040 0.000 1.176 319 A CA 1.552 53.565 52.037 -0.039 0.000 0.628 319 A CB -0.378 18.608 19.000 -0.024 0.000 0.816 319 A HN 0.651 nan 8.150 nan 0.000 0.444 320 Q N -0.454 119.318 119.800 -0.046 0.000 2.224 320 Q HA -0.012 4.318 4.340 -0.017 0.000 0.203 320 Q C 2.247 178.220 176.000 -0.046 0.000 0.970 320 Q CA 1.143 56.922 55.803 -0.041 0.000 0.865 320 Q CB -0.334 28.379 28.738 -0.042 0.000 0.922 320 Q HN 0.673 nan 8.270 nan 0.000 0.445 321 A N 0.624 123.405 122.820 -0.064 0.000 1.898 321 A HA -0.076 4.234 4.320 -0.017 0.000 0.214 321 A C 2.063 179.616 177.584 -0.051 0.000 1.183 321 A CA 1.412 53.408 52.037 -0.069 0.000 0.622 321 A CB -0.524 18.408 19.000 -0.113 0.000 0.824 321 A HN 0.237 nan 8.150 nan 0.000 0.444 322 T N -1.061 113.464 114.554 -0.049 0.000 2.793 322 T HA 0.015 4.355 4.350 -0.017 0.000 0.228 322 T C 1.172 175.862 174.700 -0.016 0.000 1.086 322 T CA 0.957 63.041 62.100 -0.027 0.000 1.743 322 T CB -0.704 68.153 68.868 -0.019 0.000 1.187 322 T HN 0.516 nan 8.240 nan 0.000 0.404 323 C N 0.000 119.293 119.300 -0.011 0.000 2.653 323 C HA 0.000 4.450 4.460 -0.017 0.000 0.325 323 C CA 0.000 59.015 59.018 -0.006 0.000 1.963 323 C CB 0.000 27.741 27.740 0.002 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568