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 2f4q_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSRTELLAEE YLRREXXXPQ KFRXXXXXXX XXXXXXXLAR IARLAVPPAY DATA SEQUENCE QDVYVSPDAE NELQAFGRDA AGRLQYRYHP DFVQAGALKK WQRLTRFAGA DATA SEQUENCE LPTLKVATTA DLRASGLPPR KVXALXTRLL HVARFRVXXX XXXXXXXTYG DATA SEQUENCE LSTLRQRHVV VDGNTVTFRF KGKHGVSQHK ATSDRTLAAN XQKLLDLPGP DATA SEQUENCE WLFQTVDAGG GERRRIHSTE LNAYLREVIG PFTAKDFRTW GGTLLAAEYL DATA SEQUENCE AQQGTESSER QAKKVLVDCV KFVADDLGNT PAVTRGSYIC PVIFDRYLDG DATA SEQUENCE KVLDDYEPRT ERQEAELEGL TRSEGALKRX LESERT 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.271 177.300 -0.049 0.000 1.155 2 P CA 0.000 63.079 63.100 -0.034 0.000 0.800 2 P CB 0.000 31.673 31.700 -0.045 0.000 0.726 3 S N -0.372 115.289 115.700 -0.064 0.000 2.624 3 S HA 0.275 4.756 4.470 0.019 0.000 0.263 3 S C 1.275 175.786 174.600 -0.148 0.000 1.287 3 S CA -0.040 58.105 58.200 -0.092 0.000 0.990 3 S CB 1.658 64.804 63.200 -0.090 0.000 0.950 3 S HN 0.734 nan 8.310 nan 0.000 0.561 4 R N 0.262 120.648 120.500 -0.190 0.000 2.080 4 R HA -0.138 4.213 4.340 0.019 0.000 0.236 4 R C 2.319 178.403 176.300 -0.360 0.000 1.137 4 R CA 2.287 58.238 56.100 -0.248 0.000 0.943 4 R CB -1.395 28.744 30.300 -0.268 0.000 0.846 4 R HN 0.959 nan 8.270 nan 0.000 0.431 5 T N -1.810 112.465 114.554 -0.464 0.000 2.867 5 T HA -0.069 4.292 4.350 0.019 0.000 0.268 5 T C 1.590 176.023 174.700 -0.445 0.000 1.057 5 T CA 1.319 62.955 62.100 -0.773 0.000 1.136 5 T CB -0.193 68.144 68.868 -0.885 0.000 0.874 5 T HN 0.416 nan 8.240 nan 0.000 0.466 6 E N 0.673 120.712 120.200 -0.268 0.000 2.072 6 E HA -0.009 4.352 4.350 0.019 0.000 0.191 6 E C 2.044 178.550 176.600 -0.157 0.000 0.985 6 E CA 0.864 57.160 56.400 -0.173 0.000 0.801 6 E CB -0.259 29.378 29.700 -0.106 0.000 0.750 6 E HN 0.300 nan 8.360 nan 0.000 0.452 7 L N 0.734 121.861 121.223 -0.160 0.000 2.046 7 L HA -0.143 4.208 4.340 0.019 0.000 0.208 7 L C 1.961 178.758 176.870 -0.121 0.000 1.077 7 L CA 1.505 56.274 54.840 -0.119 0.000 0.747 7 L CB -0.089 41.903 42.059 -0.113 0.000 0.896 7 L HN 0.108 nan 8.230 nan 0.000 0.432 8 L N -1.149 119.946 121.223 -0.213 0.000 2.313 8 L HA 0.007 4.358 4.340 0.019 0.000 0.214 8 L C 2.509 179.284 176.870 -0.159 0.000 1.119 8 L CA 0.638 55.331 54.840 -0.245 0.000 0.809 8 L CB -0.813 40.898 42.059 -0.580 0.000 0.933 8 L HN 0.289 nan 8.230 nan 0.000 0.449 9 A N 0.325 123.011 122.820 -0.223 0.000 2.015 9 A HA -0.169 4.162 4.320 0.019 0.000 0.219 9 A C 1.996 179.534 177.584 -0.077 0.000 1.163 9 A CA 1.233 53.025 52.037 -0.408 0.000 0.646 9 A CB -0.283 18.360 19.000 -0.594 0.000 0.806 9 A HN 0.446 nan 8.150 nan 0.000 0.448 10 E N -0.976 119.216 120.200 -0.013 0.000 2.502 10 E HA -0.037 4.324 4.350 0.019 0.000 0.194 10 E C 1.594 178.252 176.600 0.097 0.000 1.062 10 E CA 0.679 57.109 56.400 0.051 0.000 0.867 10 E CB 0.186 29.901 29.700 0.026 0.000 0.888 10 E HN 0.821 nan 8.360 nan 0.000 0.510 11 E N -0.548 119.746 120.200 0.157 0.000 2.399 11 E HA 0.022 4.384 4.350 0.019 0.000 0.206 11 E C -0.206 176.578 176.600 0.305 0.000 0.812 11 E CA -0.107 56.424 56.400 0.218 0.000 1.138 11 E CB 0.408 30.265 29.700 0.261 0.000 1.140 11 E HN 0.035 nan 8.360 nan 0.000 0.536 12 Y N 1.180 121.545 120.300 0.107 0.000 2.299 12 Y HA 0.259 4.821 4.550 0.019 0.000 0.335 12 Y C 0.484 176.479 175.900 0.158 0.000 1.287 12 Y CA -0.418 57.763 58.100 0.135 0.000 1.424 12 Y CB 0.533 39.092 38.460 0.164 0.000 1.326 12 Y HN 0.009 nan 8.280 nan 0.000 0.567 13 L N 3.063 124.382 121.223 0.160 0.000 2.367 13 L HA 0.344 4.695 4.340 0.019 0.000 0.275 13 L C 0.436 177.337 176.870 0.051 0.000 1.129 13 L CA -0.257 54.624 54.840 0.069 0.000 0.839 13 L CB 0.430 42.474 42.059 -0.025 0.000 1.133 13 L HN 0.431 nan 8.230 nan 0.000 0.453 14 R N 3.461 123.954 120.500 -0.011 0.000 2.265 14 R HA 0.278 4.629 4.340 0.019 0.000 0.319 14 R C -0.219 175.990 176.300 -0.151 0.000 1.006 14 R CA -0.718 55.233 56.100 -0.248 0.000 0.880 14 R CB 0.854 31.004 30.300 -0.250 0.000 1.077 14 R HN 0.554 nan 8.270 nan 0.000 0.454 15 R N 3.084 123.457 120.500 -0.212 0.000 2.389 15 R HA 0.046 4.398 4.340 0.019 0.000 0.295 15 R C -0.476 175.758 176.300 -0.111 0.000 1.075 15 R CA -0.007 56.018 56.100 -0.126 0.000 1.005 15 R CB 0.653 30.879 30.300 -0.123 0.000 0.987 15 R HN 0.586 nan 8.270 nan 0.000 0.452 21 Q N 0.779 120.566 119.800 -0.022 0.000 2.413 21 Q HA 0.806 5.157 4.340 0.019 0.000 0.276 21 Q C -0.892 175.114 176.000 0.010 0.000 1.099 21 Q CA -1.228 54.573 55.803 -0.003 0.000 0.814 21 Q CB 2.744 31.484 28.738 0.003 0.000 1.379 21 Q HN -0.081 nan 8.270 nan 0.000 0.436 22 K N 1.361 121.782 120.400 0.036 0.000 2.156 22 K HA 0.621 4.952 4.320 0.019 0.000 0.254 22 K C -1.425 175.270 176.600 0.158 0.000 0.950 22 K CA -0.574 55.743 56.287 0.050 0.000 0.849 22 K CB 1.603 34.106 32.500 0.005 0.000 1.100 22 K HN 0.675 nan 8.250 nan 0.000 0.434 23 F N 0.536 120.460 119.950 -0.044 0.000 2.631 23 F HA 0.384 4.922 4.527 0.019 0.000 0.308 23 F C -0.013 175.784 175.800 -0.006 0.000 1.097 23 F CA -0.859 57.126 58.000 -0.025 0.000 0.952 23 F CB 1.597 40.581 39.000 -0.026 0.000 1.307 23 F HN 0.390 nan 8.300 nan 0.000 0.450 40 A N 0.263 123.066 122.820 -0.030 0.000 2.123 40 A HA -0.011 4.320 4.320 0.019 0.000 0.214 40 A C 2.052 179.612 177.584 -0.039 0.000 1.152 40 A CA 1.083 53.101 52.037 -0.032 0.000 0.728 40 A CB -0.366 18.618 19.000 -0.027 0.000 0.814 40 A HN 0.353 nan 8.150 nan 0.000 0.464 41 R N 0.354 120.828 120.500 -0.043 0.000 2.091 41 R HA -0.125 4.226 4.340 0.019 0.000 0.238 41 R C 1.633 177.899 176.300 -0.057 0.000 1.136 41 R CA 1.931 57.999 56.100 -0.055 0.000 0.959 41 R CB -0.415 29.850 30.300 -0.058 0.000 0.856 41 R HN 0.533 nan 8.270 nan 0.000 0.437 42 I N 0.962 121.500 120.570 -0.052 0.000 2.226 42 I HA -0.219 3.962 4.170 0.019 0.000 0.245 42 I C 2.627 178.713 176.117 -0.052 0.000 1.100 42 I CA 1.339 62.608 61.300 -0.052 0.000 1.374 42 I CB -0.385 37.584 38.000 -0.051 0.000 1.057 42 I HN 0.254 nan 8.210 nan 0.000 0.413 43 A N 0.726 123.517 122.820 -0.048 0.000 1.969 43 A HA -0.158 4.173 4.320 0.019 0.000 0.218 43 A C 2.375 179.929 177.584 -0.050 0.000 1.169 43 A CA 1.232 53.240 52.037 -0.048 0.000 0.635 43 A CB -0.510 18.465 19.000 -0.041 0.000 0.810 43 A HN 0.317 nan 8.150 nan 0.000 0.445 44 R N -0.554 119.917 120.500 -0.048 0.000 2.148 44 R HA 0.014 4.366 4.340 0.019 0.000 0.227 44 R C 1.749 178.019 176.300 -0.050 0.000 1.103 44 R CA 1.062 57.133 56.100 -0.047 0.000 0.983 44 R CB -0.443 29.828 30.300 -0.048 0.000 0.874 44 R HN 0.513 nan 8.270 nan 0.000 0.451 45 L N 0.390 121.581 121.223 -0.054 0.000 2.191 45 L HA -0.024 4.328 4.340 0.019 0.000 0.212 45 L C 1.052 177.883 176.870 -0.065 0.000 1.103 45 L CA 0.597 55.406 54.840 -0.053 0.000 0.769 45 L CB -0.428 41.602 42.059 -0.049 0.000 0.908 45 L HN 0.201 nan 8.230 nan 0.000 0.438 46 A N -0.125 122.651 122.820 -0.073 0.000 2.610 46 A HA -0.152 4.180 4.320 0.019 0.000 0.299 46 A C 0.292 177.795 177.584 -0.135 0.000 1.487 46 A CA 0.194 52.176 52.037 -0.092 0.000 0.743 46 A CB -2.300 16.653 19.000 -0.078 0.000 1.070 46 A HN 0.078 nan 8.150 nan 0.000 0.439 47 V N 1.548 121.376 119.914 -0.145 0.000 2.446 47 V HA 0.242 4.373 4.120 0.019 0.000 0.276 47 V C -1.473 174.429 176.094 -0.319 0.000 1.030 47 V CA -0.681 61.490 62.300 -0.215 0.000 1.033 47 V CB 0.408 32.148 31.823 -0.138 0.000 0.993 47 V HN 0.569 nan 8.190 nan 0.000 0.477 48 P HA 0.039 nan 4.420 nan 0.000 0.260 48 P C -1.713 175.350 177.300 -0.394 0.000 1.172 48 P CA -0.804 61.954 63.100 -0.570 0.000 0.760 48 P CB 0.120 31.207 31.700 -1.021 0.000 0.773 49 P HA -0.178 nan 4.420 nan 0.000 0.218 49 P C 0.921 178.200 177.300 -0.035 0.000 1.149 49 P CA 1.327 64.367 63.100 -0.099 0.000 0.817 49 P CB -0.127 31.529 31.700 -0.074 0.000 0.785 50 A N -1.888 120.928 122.820 -0.006 0.000 2.209 50 A HA -0.070 4.261 4.320 0.019 0.000 0.212 50 A C 0.625 178.331 177.584 0.202 0.000 1.158 50 A CA 0.210 52.295 52.037 0.080 0.000 0.742 50 A CB -1.204 17.845 19.000 0.082 0.000 0.790 50 A HN 0.042 nan 8.150 nan 0.000 0.472 51 Y N 0.583 120.856 120.300 -0.045 0.000 2.411 51 Y HA 0.360 4.921 4.550 0.019 0.000 0.333 51 Y C 0.690 176.560 175.900 -0.051 0.000 1.186 51 Y CA -0.843 57.228 58.100 -0.049 0.000 1.381 51 Y CB 0.260 38.684 38.460 -0.059 0.000 1.273 51 Y HN 0.344 nan 8.280 nan 0.000 0.546 52 Q N 0.542 120.375 119.800 0.054 0.000 2.226 52 Q HA 0.293 4.645 4.340 0.019 0.000 0.256 52 Q C -0.458 175.542 176.000 -0.000 0.000 0.962 52 Q CA -0.782 55.026 55.803 0.009 0.000 0.887 52 Q CB 0.823 29.556 28.738 -0.010 0.000 1.282 52 Q HN 0.549 nan 8.270 nan 0.000 0.449 53 D N 0.129 120.513 120.400 -0.027 0.000 2.735 53 D HA -0.146 4.506 4.640 0.019 0.000 0.235 53 D C -1.373 174.868 176.300 -0.099 0.000 1.175 53 D CA 0.364 54.332 54.000 -0.052 0.000 0.683 53 D CB -0.490 40.366 40.800 0.093 0.000 1.008 53 D HN 0.218 nan 8.370 nan 0.000 0.416 54 V N 2.079 121.877 119.914 -0.194 0.000 2.455 54 V HA 0.221 4.352 4.120 0.019 0.000 0.273 54 V C 0.340 176.176 176.094 -0.430 0.000 1.045 54 V CA -0.138 62.045 62.300 -0.196 0.000 0.976 54 V CB 0.467 32.231 31.823 -0.098 0.000 0.993 54 V HN 0.120 nan 8.190 nan 0.000 0.475 55 Y N 3.449 123.465 120.300 -0.473 0.000 2.360 55 Y HA 0.674 5.235 4.550 0.019 0.000 0.337 55 Y C 0.112 175.795 175.900 -0.362 0.000 1.039 55 Y CA -0.745 57.061 58.100 -0.490 0.000 1.109 55 Y CB 1.960 39.934 38.460 -0.810 0.000 1.201 55 Y HN 0.366 nan 8.280 nan 0.000 0.458 56 V N 1.483 121.418 119.914 0.036 0.000 2.823 56 V HA 0.378 4.509 4.120 0.019 0.000 0.312 56 V C -0.167 175.874 176.094 -0.089 0.000 1.072 56 V CA -1.212 61.103 62.300 0.026 0.000 0.937 56 V CB 2.054 33.850 31.823 -0.044 0.000 1.013 56 V HN 0.767 nan 8.190 nan 0.000 0.430 57 S N 4.121 119.663 115.700 -0.264 0.000 2.531 57 S HA 0.260 4.741 4.470 0.019 0.000 0.279 57 S C -1.129 173.256 174.600 -0.359 0.000 1.305 57 S CA -0.858 56.926 58.200 -0.693 0.000 1.058 57 S CB 1.003 63.926 63.200 -0.461 0.000 0.899 57 S HN 0.712 nan 8.310 nan 0.000 0.493 58 P HA 0.102 nan 4.420 nan 0.000 0.235 58 P C -0.194 177.026 177.300 -0.134 0.000 1.177 58 P CA 0.390 63.380 63.100 -0.183 0.000 0.785 58 P CB -0.053 31.559 31.700 -0.148 0.000 0.885 59 D N -0.415 119.892 120.400 -0.155 0.000 2.233 59 D HA 0.422 5.073 4.640 0.019 0.000 0.240 59 D C 1.131 177.413 176.300 -0.029 0.000 1.074 59 D CA -0.636 53.323 54.000 -0.069 0.000 0.838 59 D CB 1.331 42.105 40.800 -0.043 0.000 1.124 59 D HN -0.151 nan 8.370 nan 0.000 0.475 60 A N 3.884 126.712 122.820 0.013 0.000 2.119 60 A HA -0.087 4.244 4.320 0.019 0.000 0.217 60 A C 1.697 179.392 177.584 0.184 0.000 1.153 60 A CA 0.840 52.913 52.037 0.060 0.000 0.692 60 A CB -0.227 18.802 19.000 0.048 0.000 0.799 60 A HN 0.604 nan 8.150 nan 0.000 0.458 61 E N 0.774 121.060 120.200 0.143 0.000 2.230 61 E HA -0.024 4.337 4.350 0.019 0.000 0.192 61 E C -0.168 176.523 176.600 0.152 0.000 0.987 61 E CA -0.059 56.428 56.400 0.144 0.000 0.841 61 E CB -0.372 29.373 29.700 0.074 0.000 0.783 61 E HN 0.489 nan 8.360 nan 0.000 0.481 62 N N 2.178 120.969 118.700 0.150 0.000 2.357 62 N HA -0.081 4.670 4.740 0.019 0.000 0.257 62 N C 0.951 176.582 175.510 0.201 0.000 1.250 62 N CA 0.285 53.433 53.050 0.162 0.000 0.862 62 N CB 0.614 39.203 38.487 0.169 0.000 1.066 62 N HN 0.031 nan 8.380 nan 0.000 0.468 63 E N 0.710 120.977 120.200 0.111 0.000 2.106 63 E HA -0.076 4.285 4.350 0.019 0.000 0.192 63 E C 0.177 176.817 176.600 0.067 0.000 0.984 63 E CA 0.657 57.028 56.400 -0.048 0.000 0.806 63 E CB 0.052 29.508 29.700 -0.407 0.000 0.750 63 E HN 0.388 nan 8.360 nan 0.000 0.458 64 L N 1.570 122.896 121.223 0.171 0.000 2.268 64 L HA 0.107 4.459 4.340 0.019 0.000 0.289 64 L C 0.525 177.624 176.870 0.382 0.000 1.064 64 L CA 0.226 55.252 54.840 0.310 0.000 0.824 64 L CB 0.846 43.064 42.059 0.266 0.000 1.202 64 L HN -0.073 nan 8.230 nan 0.000 0.433 65 Q N 3.640 123.613 119.800 0.287 0.000 2.250 65 Q HA 0.396 4.747 4.340 0.019 0.000 0.200 65 Q C -0.001 176.127 176.000 0.214 0.000 0.941 65 Q CA 0.853 56.779 55.803 0.205 0.000 0.872 65 Q CB 0.550 29.350 28.738 0.104 0.000 0.965 65 Q HN 0.728 nan 8.270 nan 0.000 0.480 66 A N 0.439 123.393 122.820 0.223 0.000 2.549 66 A HA 0.651 4.982 4.320 0.019 0.000 0.297 66 A C -1.337 176.396 177.584 0.250 0.000 1.061 66 A CA -0.715 51.418 52.037 0.160 0.000 0.690 66 A CB 0.993 20.017 19.000 0.040 0.000 1.287 66 A HN 0.168 nan 8.150 nan 0.000 0.402 67 F N -0.427 119.612 119.950 0.148 0.000 2.613 67 F HA 0.966 5.505 4.527 0.019 0.000 0.310 67 F C 0.097 175.927 175.800 0.050 0.000 1.085 67 F CA -0.359 57.659 58.000 0.029 0.000 0.945 67 F CB 1.470 40.494 39.000 0.040 0.000 1.298 67 F HN 1.234 nan 8.300 nan 0.000 0.455 68 G N 1.015 109.899 108.800 0.140 0.000 2.550 68 G HA2 0.539 4.510 3.960 0.019 0.000 0.293 68 G HA3 0.539 4.510 3.960 0.019 0.000 0.293 68 G C -2.096 172.753 174.900 -0.084 0.000 1.402 68 G CA -1.385 43.765 45.100 0.083 0.000 0.784 68 G HN 0.624 nan 8.290 nan 0.000 0.482 69 R N 0.688 121.106 120.500 -0.136 0.000 2.346 69 R HA 0.401 4.753 4.340 0.019 0.000 0.311 69 R C -0.352 175.627 176.300 -0.535 0.000 0.983 69 R CA -0.517 55.427 56.100 -0.260 0.000 0.880 69 R CB 1.720 31.948 30.300 -0.119 0.000 1.100 69 R HN 0.857 nan 8.270 nan 0.000 0.453 70 D N 1.381 121.376 120.400 -0.675 0.000 2.425 70 D HA 0.122 4.773 4.640 0.019 0.000 0.274 70 D C 0.824 176.944 176.300 -0.300 0.000 1.242 70 D CA -0.448 53.082 54.000 -0.783 0.000 1.060 70 D CB 0.254 40.654 40.800 -0.667 0.000 1.112 70 D HN 0.333 nan 8.370 nan 0.000 0.561 71 A N -1.257 121.468 122.820 -0.158 0.000 2.206 71 A HA 0.333 4.664 4.320 0.019 0.000 0.211 71 A C 1.706 179.254 177.584 -0.060 0.000 1.158 71 A CA 1.138 53.138 52.037 -0.063 0.000 0.761 71 A CB -0.819 18.176 19.000 -0.009 0.000 0.801 71 A HN 0.621 nan 8.150 nan 0.000 0.473 72 A N -1.682 121.089 122.820 -0.082 0.000 2.465 72 A HA 0.475 4.806 4.320 0.019 0.000 0.255 72 A C 1.458 179.002 177.584 -0.067 0.000 1.274 72 A CA 0.772 52.773 52.037 -0.059 0.000 0.920 72 A CB -0.747 18.225 19.000 -0.047 0.000 1.033 72 A HN 1.701 nan 8.150 nan 0.000 0.516 73 G N 0.182 108.927 108.800 -0.091 0.000 2.198 73 G HA2 -0.229 3.742 3.960 0.019 0.000 0.260 73 G HA3 -0.229 3.742 3.960 0.019 0.000 0.260 73 G C 0.013 174.858 174.900 -0.091 0.000 1.025 73 G CA 0.123 45.173 45.100 -0.083 0.000 0.769 73 G HN 0.441 nan 8.290 nan 0.000 0.507 74 R N -0.580 119.841 120.500 -0.132 0.000 2.474 74 R HA 0.552 4.903 4.340 0.019 0.000 0.295 74 R C 0.763 176.944 176.300 -0.198 0.000 0.980 74 R CA -1.045 54.980 56.100 -0.125 0.000 0.934 74 R CB 1.034 31.274 30.300 -0.099 0.000 1.101 74 R HN 0.250 nan 8.270 nan 0.000 0.469 75 L N 3.199 124.315 121.223 -0.179 0.000 2.453 75 L HA 0.039 4.390 4.340 0.019 0.000 0.272 75 L C 0.490 177.059 176.870 -0.502 0.000 1.182 75 L CA 0.546 55.191 54.840 -0.326 0.000 0.858 75 L CB 0.321 42.210 42.059 -0.282 0.000 1.120 75 L HN 0.211 nan 8.230 nan 0.000 0.474 76 Q N 3.200 122.625 119.800 -0.624 0.000 2.397 76 Q HA 0.491 4.842 4.340 0.019 0.000 0.275 76 Q C -1.553 174.078 176.000 -0.615 0.000 1.090 76 Q CA -0.664 54.850 55.803 -0.483 0.000 0.809 76 Q CB 2.738 31.409 28.738 -0.112 0.000 1.362 76 Q HN 0.348 nan 8.270 nan 0.000 0.431 77 Y N 0.079 120.346 120.300 -0.055 0.000 2.499 77 Y HA 0.579 5.141 4.550 0.019 0.000 0.347 77 Y C 0.136 175.805 175.900 -0.384 0.000 0.987 77 Y CA -1.030 56.935 58.100 -0.225 0.000 1.044 77 Y CB 1.683 39.876 38.460 -0.445 0.000 1.245 77 Y HN 0.187 nan 8.280 nan 0.000 0.461 78 R N 2.126 122.514 120.500 -0.188 0.000 2.480 78 R HA 0.418 4.770 4.340 0.019 0.000 0.306 78 R C -1.583 174.593 176.300 -0.207 0.000 0.958 78 R CA -1.104 54.870 56.100 -0.210 0.000 0.861 78 R CB 1.364 31.628 30.300 -0.061 0.000 1.171 78 R HN 0.776 nan 8.270 nan 0.000 0.445 79 Y N -0.281 120.066 120.300 0.077 0.000 2.488 79 Y HA 0.248 4.810 4.550 0.019 0.000 0.325 79 Y C 0.994 176.951 175.900 0.094 0.000 1.204 79 Y CA -1.038 57.088 58.100 0.043 0.000 1.229 79 Y CB 0.864 39.299 38.460 -0.042 0.000 1.274 79 Y HN 0.532 nan 8.280 nan 0.000 0.493 80 H N 4.041 123.251 119.070 0.233 0.000 3.094 80 H HA -0.040 4.527 4.556 0.019 0.000 0.320 80 H C -1.540 173.917 175.328 0.215 0.000 1.000 80 H CA -0.887 55.282 56.048 0.203 0.000 1.413 80 H CB 0.916 30.824 29.762 0.244 0.000 1.405 80 H HN 0.317 nan 8.280 nan 0.000 0.586 81 P HA -0.205 nan 4.420 nan 0.000 0.218 81 P C 0.770 178.187 177.300 0.194 0.000 1.146 81 P CA 1.241 64.406 63.100 0.109 0.000 0.813 81 P CB 0.327 32.017 31.700 -0.017 0.000 0.778 82 D N -1.249 119.382 120.400 0.384 0.000 2.265 82 D HA -0.118 4.533 4.640 0.019 0.000 0.208 82 D C 1.402 177.595 176.300 -0.178 0.000 0.977 82 D CA 0.938 54.975 54.000 0.062 0.000 0.871 82 D CB -0.644 40.101 40.800 -0.093 0.000 0.925 82 D HN 0.269 nan 8.370 nan 0.000 0.485 83 F N -0.606 119.343 119.950 -0.003 0.000 2.746 83 F HA 0.031 4.569 4.527 0.018 0.000 0.297 83 F C 2.061 177.826 175.800 -0.058 0.000 1.113 83 F CA 0.010 57.948 58.000 -0.103 0.000 1.367 83 F CB 0.377 39.243 39.000 -0.223 0.000 1.111 83 F HN -0.117 nan 8.300 nan 0.000 0.590 84 V N -2.937 117.064 119.914 0.146 0.000 3.523 84 V HA 0.203 4.335 4.120 0.019 0.000 0.255 84 V C 0.633 176.749 176.094 0.038 0.000 1.226 84 V CA -0.025 62.334 62.300 0.098 0.000 1.092 84 V CB -0.537 31.360 31.823 0.122 0.000 0.817 84 V HN 0.042 nan 8.190 nan 0.000 0.458 85 Q N 1.773 121.582 119.800 0.016 0.000 2.314 85 Q HA 0.616 4.968 4.340 0.019 0.000 0.258 85 Q C 0.312 176.288 176.000 -0.039 0.000 0.954 85 Q CA 0.218 56.014 55.803 -0.011 0.000 0.890 85 Q CB 1.388 30.116 28.738 -0.016 0.000 1.210 85 Q HN 0.657 nan 8.270 nan 0.000 0.410 86 A N 2.273 125.073 122.820 -0.033 0.000 2.473 86 A HA 0.404 4.736 4.320 0.019 0.000 0.282 86 A C 1.040 178.589 177.584 -0.059 0.000 1.163 86 A CA 0.535 52.546 52.037 -0.042 0.000 0.827 86 A CB -0.928 18.055 19.000 -0.028 0.000 1.098 86 A HN 0.973 nan 8.150 nan 0.000 0.515 87 G N 1.299 110.050 108.800 -0.082 0.000 2.272 87 G HA2 0.027 3.998 3.960 0.019 0.000 0.280 87 G HA3 0.027 3.998 3.960 0.019 0.000 0.280 87 G C 0.854 175.684 174.900 -0.117 0.000 1.067 87 G CA 0.533 45.574 45.100 -0.098 0.000 0.902 87 G HN 1.919 nan 8.290 nan 0.000 0.500 88 A N -1.100 121.633 122.820 -0.146 0.000 2.016 88 A HA 0.568 4.900 4.320 0.019 0.000 0.217 88 A C 1.194 178.645 177.584 -0.222 0.000 1.162 88 A CA 0.999 52.944 52.037 -0.154 0.000 0.662 88 A CB 0.199 19.115 19.000 -0.141 0.000 0.812 88 A HN 0.784 nan 8.150 nan 0.000 0.450 89 L N 0.815 121.863 121.223 -0.291 0.000 2.362 89 L HA 0.333 4.684 4.340 0.019 0.000 0.275 89 L C -0.459 176.205 176.870 -0.343 0.000 0.998 89 L CA -1.108 53.505 54.840 -0.377 0.000 0.820 89 L CB 1.735 43.489 42.059 -0.507 0.000 1.270 89 L HN 0.020 nan 8.230 nan 0.000 0.415 90 K N 2.091 122.237 120.400 -0.424 0.000 2.276 90 K HA 0.100 4.431 4.320 0.019 0.000 0.259 90 K C 0.863 177.225 176.600 -0.397 0.000 1.001 90 K CA -0.140 55.914 56.287 -0.388 0.000 0.927 90 K CB 0.952 33.150 32.500 -0.504 0.000 0.969 90 K HN 0.497 nan 8.250 nan 0.000 0.490 91 K N 1.055 121.338 120.400 -0.195 0.000 2.063 91 K HA -0.145 4.187 4.320 0.019 0.000 0.208 91 K C 2.012 178.578 176.600 -0.057 0.000 1.048 91 K CA 1.782 58.002 56.287 -0.112 0.000 0.928 91 K CB -0.114 32.363 32.500 -0.039 0.000 0.713 91 K HN 0.742 nan 8.250 nan 0.000 0.442 92 W N 1.860 123.147 121.300 -0.021 0.000 2.374 92 W HA -0.155 4.516 4.660 0.018 0.000 0.288 92 W C 1.328 177.861 176.519 0.023 0.000 1.218 92 W CA 0.668 58.016 57.345 0.004 0.000 1.245 92 W CB -0.756 28.698 29.460 -0.011 0.000 1.126 92 W HN 0.126 nan 8.180 nan 0.000 0.545 93 Q N 0.763 120.045 119.800 -0.865 0.000 2.046 93 Q HA -0.177 4.175 4.340 0.019 0.000 0.200 93 Q C 2.547 178.390 176.000 -0.261 0.000 0.975 93 Q CA 1.937 57.289 55.803 -0.753 0.000 0.836 93 Q CB -0.422 27.719 28.738 -0.996 0.000 0.896 93 Q HN 0.275 nan 8.270 nan 0.000 0.428 94 R N 0.671 121.039 120.500 -0.220 0.000 2.081 94 R HA -0.124 4.227 4.340 0.019 0.000 0.235 94 R C 2.149 178.541 176.300 0.155 0.000 1.131 94 R CA 1.021 57.117 56.100 -0.007 0.000 0.960 94 R CB -0.129 30.139 30.300 -0.053 0.000 0.856 94 R HN 0.232 nan 8.270 nan 0.000 0.436 95 L N 0.158 121.455 121.223 0.124 0.000 2.093 95 L HA -0.142 4.209 4.340 0.019 0.000 0.208 95 L C 2.645 179.656 176.870 0.235 0.000 1.085 95 L CA 1.804 56.794 54.840 0.251 0.000 0.755 95 L CB -0.710 41.561 42.059 0.353 0.000 0.904 95 L HN 0.454 nan 8.230 nan 0.000 0.435 96 T N -2.544 112.135 114.554 0.209 0.000 2.777 96 T HA -0.201 4.160 4.350 0.019 0.000 0.266 96 T C 1.986 176.719 174.700 0.055 0.000 1.040 96 T CA 0.900 63.098 62.100 0.165 0.000 1.141 96 T CB -0.267 68.728 68.868 0.211 0.000 0.868 96 T HN 0.227 nan 8.240 nan 0.000 0.444 97 R N -0.147 120.417 120.500 0.107 0.000 2.092 97 R HA 0.133 4.485 4.340 0.019 0.000 0.231 97 R C 2.142 178.420 176.300 -0.037 0.000 1.119 97 R CA 1.319 57.525 56.100 0.176 0.000 0.970 97 R CB -0.674 29.891 30.300 0.442 0.000 0.864 97 R HN 0.395 nan 8.270 nan 0.000 0.440 98 F N 1.440 121.079 119.950 -0.519 0.000 2.095 98 F HA -0.184 4.354 4.527 0.019 0.000 0.298 98 F C 2.212 177.447 175.800 -0.943 0.000 1.104 98 F CA 1.385 58.622 58.000 -1.272 0.000 1.232 98 F CB -0.552 37.797 39.000 -1.086 0.000 0.987 98 F HN 0.014 nan 8.300 nan 0.000 0.475 99 A N 0.203 122.514 122.820 -0.849 0.000 1.940 99 A HA -0.108 4.224 4.320 0.019 0.000 0.219 99 A C 2.480 179.729 177.584 -0.557 0.000 1.176 99 A CA 1.682 53.170 52.037 -0.914 0.000 0.631 99 A CB -1.844 16.795 19.000 -0.602 0.000 0.814 99 A HN 0.512 nan 8.150 nan 0.000 0.446 100 G N -1.079 107.505 108.800 -0.360 0.000 2.470 100 G HA2 0.087 4.058 3.960 0.019 0.000 0.220 100 G HA3 0.087 4.058 3.960 0.019 0.000 0.220 100 G C 1.405 176.144 174.900 -0.268 0.000 1.121 100 G CA 1.167 46.134 45.100 -0.221 0.000 0.766 100 G HN 0.825 nan 8.290 nan 0.000 0.553 101 A N -0.078 122.469 122.820 -0.455 0.000 2.147 101 A HA 0.418 4.749 4.320 0.019 0.000 0.211 101 A C 2.233 179.499 177.584 -0.530 0.000 1.160 101 A CA 0.076 51.850 52.037 -0.438 0.000 0.781 101 A CB -0.074 18.652 19.000 -0.458 0.000 0.842 101 A HN 0.312 nan 8.150 nan 0.000 0.475 102 L N -0.198 120.611 121.223 -0.690 0.000 2.046 102 L HA -0.113 4.238 4.340 0.019 0.000 0.208 102 L C -0.519 176.158 176.870 -0.321 0.000 1.077 102 L CA 1.433 55.911 54.840 -0.604 0.000 0.747 102 L CB -1.441 40.213 42.059 -0.674 0.000 0.896 102 L HN 0.214 nan 8.230 nan 0.000 0.432 103 P HA -0.149 nan 4.420 nan 0.000 0.215 103 P C 1.634 178.860 177.300 -0.123 0.000 1.157 103 P CA 1.516 64.535 63.100 -0.135 0.000 0.868 103 P CB -0.071 31.567 31.700 -0.104 0.000 0.788 104 T N -0.004 114.463 114.554 -0.145 0.000 2.746 104 T HA -0.154 4.207 4.350 0.019 0.000 0.267 104 T C 1.686 176.305 174.700 -0.134 0.000 1.039 104 T CA 1.057 63.080 62.100 -0.129 0.000 1.142 104 T CB -0.987 67.801 68.868 -0.134 0.000 0.866 104 T HN -0.002 nan 8.240 nan 0.000 0.444 105 L N 1.333 122.452 121.223 -0.172 0.000 2.013 105 L HA -0.130 4.222 4.340 0.019 0.000 0.212 105 L C 2.165 178.991 176.870 -0.074 0.000 1.073 105 L CA 1.891 56.648 54.840 -0.138 0.000 0.753 105 L CB -0.500 41.449 42.059 -0.183 0.000 0.890 105 L HN 0.109 nan 8.230 nan 0.000 0.432 106 K N -1.166 119.190 120.400 -0.073 0.000 2.063 106 K HA -0.137 4.194 4.320 0.019 0.000 0.208 106 K C 1.912 178.505 176.600 -0.011 0.000 1.048 106 K CA 1.674 57.950 56.287 -0.019 0.000 0.928 106 K CB -0.363 32.131 32.500 -0.010 0.000 0.713 106 K HN 0.289 nan 8.250 nan 0.000 0.442 107 V N 1.266 121.161 119.914 -0.033 0.000 2.295 107 V HA -0.279 3.852 4.120 0.019 0.000 0.246 107 V C 2.342 178.423 176.094 -0.022 0.000 1.049 107 V CA 2.119 64.402 62.300 -0.028 0.000 1.024 107 V CB -0.792 31.005 31.823 -0.044 0.000 0.648 107 V HN 0.383 nan 8.190 nan 0.000 0.447 108 A N 0.925 123.722 122.820 -0.040 0.000 1.902 108 A HA -0.225 4.106 4.320 0.019 0.000 0.217 108 A C 2.506 180.111 177.584 0.035 0.000 1.181 108 A CA 2.634 54.651 52.037 -0.035 0.000 0.623 108 A CB -1.051 17.891 19.000 -0.098 0.000 0.818 108 A HN 0.648 nan 8.150 nan 0.000 0.443 109 T N -3.183 111.407 114.554 0.060 0.000 2.821 109 T HA -0.117 4.245 4.350 0.019 0.000 0.267 109 T C 1.807 176.556 174.700 0.082 0.000 1.046 109 T CA 1.935 64.109 62.100 0.123 0.000 1.139 109 T CB -1.039 67.905 68.868 0.126 0.000 0.871 109 T HN 0.324 nan 8.240 nan 0.000 0.454 110 T N 2.331 116.916 114.554 0.051 0.000 2.720 110 T HA 0.042 4.403 4.350 0.019 0.000 0.268 110 T C 2.486 177.207 174.700 0.035 0.000 1.037 110 T CA 1.309 63.432 62.100 0.039 0.000 1.144 110 T CB -0.868 68.016 68.868 0.027 0.000 0.864 110 T HN 0.603 nan 8.240 nan 0.000 0.444 111 A N 2.033 124.871 122.820 0.031 0.000 1.908 111 A HA -0.192 4.140 4.320 0.019 0.000 0.218 111 A C 2.134 179.741 177.584 0.038 0.000 1.181 111 A CA 1.837 53.889 52.037 0.026 0.000 0.627 111 A CB -0.607 18.402 19.000 0.015 0.000 0.818 111 A HN 0.371 nan 8.150 nan 0.000 0.445 112 D N -0.438 119.999 120.400 0.062 0.000 2.234 112 D HA -0.004 4.647 4.640 0.019 0.000 0.205 112 D C 1.814 178.135 176.300 0.035 0.000 0.962 112 D CA 0.663 54.700 54.000 0.062 0.000 0.855 112 D CB -0.130 40.737 40.800 0.113 0.000 0.951 112 D HN 0.444 nan 8.370 nan 0.000 0.500 113 L N 0.284 121.530 121.223 0.038 0.000 2.395 113 L HA 0.022 4.373 4.340 0.019 0.000 0.218 113 L C 2.227 179.112 176.870 0.025 0.000 1.130 113 L CA 0.485 55.343 54.840 0.030 0.000 0.826 113 L CB 0.041 42.123 42.059 0.038 0.000 0.941 113 L HN -0.157 nan 8.230 nan 0.000 0.451 114 R N 0.216 120.731 120.500 0.024 0.000 2.307 114 R HA 0.129 4.481 4.340 0.019 0.000 0.199 114 R C 0.942 177.252 176.300 0.017 0.000 1.000 114 R CA 0.129 56.241 56.100 0.020 0.000 1.023 114 R CB -0.078 30.233 30.300 0.018 0.000 0.908 114 R HN 0.199 nan 8.270 nan 0.000 0.473 115 A N 1.030 123.860 122.820 0.016 0.000 2.466 115 A HA 0.103 4.434 4.320 0.019 0.000 0.238 115 A C 0.226 177.817 177.584 0.011 0.000 1.074 115 A CA -0.007 52.038 52.037 0.013 0.000 0.774 115 A CB 0.591 19.598 19.000 0.011 0.000 1.015 115 A HN 0.171 nan 8.150 nan 0.000 0.498 116 S N 0.837 116.543 115.700 0.009 0.000 2.565 116 S HA 0.557 5.038 4.470 0.019 0.000 0.274 116 S C 0.969 175.574 174.600 0.007 0.000 1.309 116 S CA 0.852 59.057 58.200 0.008 0.000 1.043 116 S CB -0.146 63.058 63.200 0.008 0.000 0.939 116 S HN 2.588 nan 8.310 nan 0.000 0.504 117 G N 3.277 112.081 108.800 0.007 0.000 2.509 117 G HA2 -0.193 3.778 3.960 0.019 0.000 0.259 117 G HA3 -0.193 3.778 3.960 0.019 0.000 0.259 117 G C -0.439 174.466 174.900 0.007 0.000 1.169 117 G CA 0.146 45.250 45.100 0.006 0.000 0.953 117 G HN 1.081 nan 8.290 nan 0.000 0.563 118 L N 2.302 123.528 121.223 0.006 0.000 2.678 118 L HA 0.344 4.695 4.340 0.019 0.000 0.250 118 L C -2.092 174.778 176.870 -0.000 0.000 1.455 118 L CA -1.496 53.348 54.840 0.007 0.000 0.823 118 L CB 1.644 43.710 42.059 0.011 0.000 1.107 118 L HN 0.386 nan 8.230 nan 0.000 0.514 119 P HA 0.221 nan 4.420 nan 0.000 0.274 119 P C -2.270 175.014 177.300 -0.028 0.000 1.237 119 P CA -1.408 61.686 63.100 -0.010 0.000 0.793 119 P CB 0.765 32.462 31.700 -0.006 0.000 0.977 120 P HA -0.125 nan 4.420 nan 0.000 0.216 120 P C 1.610 178.838 177.300 -0.120 0.000 1.157 120 P CA 1.887 64.951 63.100 -0.059 0.000 0.880 120 P CB -0.125 31.552 31.700 -0.037 0.000 0.791 121 R N -0.387 120.051 120.500 -0.103 0.000 2.120 121 R HA -0.114 4.237 4.340 0.019 0.000 0.234 121 R C 2.366 178.538 176.300 -0.213 0.000 1.123 121 R CA 1.238 57.230 56.100 -0.179 0.000 0.975 121 R CB -0.461 29.833 30.300 -0.011 0.000 0.866 121 R HN 0.221 nan 8.270 nan 0.000 0.446 122 K N 0.840 121.179 120.400 -0.101 0.000 2.057 122 K HA -0.054 4.277 4.320 0.019 0.000 0.206 122 K C 0.699 177.249 176.600 -0.083 0.000 1.050 122 K CA 0.800 57.048 56.287 -0.065 0.000 0.935 122 K CB 0.100 32.589 32.500 -0.020 0.000 0.715 122 K HN -0.085 nan 8.250 nan 0.000 0.439 129 R N 1.386 121.865 120.500 -0.036 0.000 2.105 129 R HA 0.107 4.459 4.340 0.019 0.000 0.239 129 R C 2.155 178.426 176.300 -0.048 0.000 1.135 129 R CA 1.130 57.228 56.100 -0.003 0.000 0.967 129 R CB -0.752 29.578 30.300 0.049 0.000 0.861 129 R HN 0.413 nan 8.270 nan 0.000 0.442 130 L N 0.491 121.691 121.223 -0.038 0.000 2.056 130 L HA -0.132 4.219 4.340 0.019 0.000 0.207 130 L C 2.499 179.321 176.870 -0.081 0.000 1.078 130 L CA 0.894 55.735 54.840 0.002 0.000 0.749 130 L CB -0.466 41.654 42.059 0.101 0.000 0.901 130 L HN 0.120 nan 8.230 nan 0.000 0.433 131 L N -0.949 120.180 121.223 -0.158 0.000 2.042 131 L HA -0.307 4.044 4.340 0.019 0.000 0.210 131 L C 2.673 179.265 176.870 -0.463 0.000 1.076 131 L CA 1.594 56.273 54.840 -0.268 0.000 0.749 131 L CB -0.857 40.980 42.059 -0.370 0.000 0.893 131 L HN 0.421 nan 8.230 nan 0.000 0.432 132 H N -0.008 118.581 119.070 -0.801 0.000 2.276 132 H HA -0.144 4.423 4.556 0.019 0.000 0.301 132 H C 2.249 177.506 175.328 -0.118 0.000 1.073 132 H CA 2.064 57.807 56.048 -0.508 0.000 1.311 132 H CB 0.273 29.820 29.762 -0.359 0.000 1.379 132 H HN 0.230 nan 8.280 nan 0.000 0.494 133 V N -1.301 118.442 119.914 -0.285 0.000 2.667 133 V HA 0.119 4.251 4.120 0.019 0.000 0.252 133 V C 1.927 177.884 176.094 -0.229 0.000 1.065 133 V CA 1.431 63.557 62.300 -0.290 0.000 1.083 133 V CB -0.342 31.371 31.823 -0.184 0.000 0.692 133 V HN 0.494 nan 8.190 nan 0.000 0.468 134 A N -0.789 121.835 122.820 -0.326 0.000 2.469 134 A HA 0.458 4.790 4.320 0.019 0.000 0.245 134 A C 1.260 178.450 177.584 -0.656 0.000 1.221 134 A CA 0.139 51.841 52.037 -0.558 0.000 0.946 134 A CB 0.002 18.459 19.000 -0.905 0.000 1.049 134 A HN 0.516 nan 8.150 nan 0.000 0.529 135 R N -1.699 118.581 120.500 -0.368 0.000 3.656 135 R HA -0.163 4.188 4.340 0.019 0.000 0.297 135 R C -1.108 175.118 176.300 -0.123 0.000 1.166 135 R CA 0.547 56.557 56.100 -0.149 0.000 0.799 135 R CB -2.712 27.531 30.300 -0.096 0.000 1.285 135 R HN 0.398 nan 8.270 nan 0.000 0.477 136 F N 1.207 121.158 119.950 0.001 0.000 2.496 136 F HA 0.146 4.684 4.527 0.017 0.000 0.344 136 F C 1.815 177.645 175.800 0.049 0.000 1.155 136 F CA -0.096 57.922 58.000 0.030 0.000 1.302 136 F CB 0.351 39.335 39.000 -0.027 0.000 1.159 136 F HN -0.100 nan 8.300 nan 0.000 0.595 137 R N 0.751 121.430 120.500 0.299 0.000 2.679 137 R HA 0.395 4.747 4.340 0.019 0.000 0.269 137 R C -0.308 176.070 176.300 0.130 0.000 1.076 137 R CA -0.675 55.534 56.100 0.183 0.000 1.160 137 R CB 0.660 31.044 30.300 0.140 0.000 1.054 137 R HN 0.359 nan 8.270 nan 0.000 0.507 150 Y N -0.597 119.769 120.300 0.110 0.000 2.588 150 Y HA 0.817 5.376 4.550 0.014 0.000 0.343 150 Y C 0.664 176.553 175.900 -0.018 0.000 1.065 150 Y CA -0.569 57.536 58.100 0.009 0.000 1.038 150 Y CB 2.539 40.892 38.460 -0.179 0.000 1.297 150 Y HN 1.228 nan 8.280 nan 0.000 0.467 151 G N 0.154 108.964 108.800 0.016 0.000 3.015 151 G HA2 0.418 4.389 3.960 0.019 0.000 0.281 151 G HA3 0.418 4.389 3.960 0.019 0.000 0.281 151 G C -0.248 174.471 174.900 -0.301 0.000 1.386 151 G CA -0.841 44.214 45.100 -0.076 0.000 0.959 151 G HN 0.639 nan 8.290 nan 0.000 0.522 152 L N 0.897 121.938 121.223 -0.303 0.000 2.013 152 L HA -0.114 4.238 4.340 0.019 0.000 0.212 152 L C 2.966 179.718 176.870 -0.196 0.000 1.073 152 L CA 3.197 57.797 54.840 -0.401 0.000 0.753 152 L CB -0.527 41.318 42.059 -0.356 0.000 0.890 152 L HN 0.608 nan 8.230 nan 0.000 0.432 153 S N -2.804 112.817 115.700 -0.132 0.000 2.515 153 S HA -0.085 4.396 4.470 0.019 0.000 0.231 153 S C 1.450 176.081 174.600 0.052 0.000 0.987 153 S CA 0.897 59.060 58.200 -0.061 0.000 0.936 153 S CB -0.979 62.182 63.200 -0.064 0.000 0.766 153 S HN 0.668 nan 8.310 nan 0.000 0.528 154 T N -0.750 113.864 114.554 0.100 0.000 3.132 154 T HA 0.442 4.803 4.350 0.019 0.000 0.274 154 T C 0.359 175.327 174.700 0.448 0.000 1.011 154 T CA -0.620 61.645 62.100 0.275 0.000 0.899 154 T CB -0.402 68.634 68.868 0.281 0.000 1.089 154 T HN 0.281 nan 8.240 nan 0.000 0.543 155 L N 2.037 123.381 121.223 0.201 0.000 2.485 155 L HA 0.328 4.679 4.340 0.019 0.000 0.275 155 L C 0.777 177.779 176.870 0.220 0.000 1.207 155 L CA -0.035 54.859 54.840 0.090 0.000 0.855 155 L CB 0.350 42.382 42.059 -0.046 0.000 1.114 155 L HN 0.196 nan 8.230 nan 0.000 0.485 156 R N 1.329 121.902 120.500 0.121 0.000 2.828 156 R HA 0.237 4.588 4.340 0.019 0.000 0.264 156 R C 0.674 176.813 176.300 -0.268 0.000 1.022 156 R CA -0.760 55.213 56.100 -0.212 0.000 1.021 156 R CB 1.173 31.152 30.300 -0.535 0.000 1.163 156 R HN 0.541 nan 8.270 nan 0.000 0.494 157 Q N 1.052 120.681 119.800 -0.285 0.000 2.226 157 Q HA -0.207 4.144 4.340 0.019 0.000 0.204 157 Q C 1.803 177.652 176.000 -0.253 0.000 0.975 157 Q CA 1.635 57.294 55.803 -0.240 0.000 0.866 157 Q CB -0.026 28.589 28.738 -0.206 0.000 0.915 157 Q HN 0.450 nan 8.270 nan 0.000 0.440 158 R N -0.467 119.818 120.500 -0.358 0.000 2.241 158 R HA -0.126 4.226 4.340 0.019 0.000 0.224 158 R C 0.824 176.962 176.300 -0.270 0.000 1.101 158 R CA 1.526 57.424 56.100 -0.337 0.000 0.995 158 R CB -0.379 29.682 30.300 -0.398 0.000 0.870 158 R HN 0.433 nan 8.270 nan 0.000 0.463 159 H N -0.394 118.600 119.070 -0.127 0.000 2.547 159 H HA 0.226 4.791 4.556 0.016 0.000 0.266 159 H C -0.283 175.054 175.328 0.016 0.000 0.988 159 H CA 0.050 56.083 56.048 -0.025 0.000 1.147 159 H CB 0.804 30.531 29.762 -0.058 0.000 1.365 159 H HN -0.026 nan 8.280 nan 0.000 0.589 160 V N 1.163 121.060 119.914 -0.027 0.000 2.638 160 V HA 0.396 4.527 4.120 0.019 0.000 0.306 160 V C -1.144 174.829 176.094 -0.202 0.000 1.052 160 V CA -0.779 61.390 62.300 -0.219 0.000 0.885 160 V CB 2.011 33.608 31.823 -0.377 0.000 0.999 160 V HN -0.133 nan 8.190 nan 0.000 0.424 161 V N 6.807 126.592 119.914 -0.215 0.000 2.487 161 V HA 0.528 4.660 4.120 0.019 0.000 0.298 161 V C -0.406 175.589 176.094 -0.165 0.000 1.028 161 V CA -0.591 61.617 62.300 -0.153 0.000 0.860 161 V CB 2.031 33.793 31.823 -0.102 0.000 0.991 161 V HN 0.658 nan 8.190 nan 0.000 0.427 162 V N 4.414 124.249 119.914 -0.132 0.000 2.398 162 V HA 0.490 4.621 4.120 0.019 0.000 0.286 162 V C -0.453 175.599 176.094 -0.071 0.000 1.026 162 V CA -0.483 61.754 62.300 -0.106 0.000 0.868 162 V CB 1.681 33.448 31.823 -0.094 0.000 0.982 162 V HN 1.125 nan 8.190 nan 0.000 0.443 163 D N 3.418 123.784 120.400 -0.056 0.000 2.473 163 D HA 0.609 5.260 4.640 0.019 0.000 0.253 163 D C 0.671 176.955 176.300 -0.027 0.000 1.233 163 D CA 0.286 54.263 54.000 -0.039 0.000 0.908 163 D CB 1.450 42.229 40.800 -0.035 0.000 1.170 163 D HN 0.827 nan 8.370 nan 0.000 0.558 164 G N 3.771 112.557 108.800 -0.023 0.000 2.629 164 G HA2 -0.436 3.535 3.960 0.019 0.000 0.313 164 G HA3 -0.436 3.535 3.960 0.019 0.000 0.313 164 G C 0.832 175.726 174.900 -0.011 0.000 1.217 164 G CA 0.424 45.515 45.100 -0.014 0.000 0.994 164 G HN 0.562 nan 8.290 nan 0.000 0.549 165 N N 1.526 120.225 118.700 -0.003 0.000 2.336 165 N HA 0.182 4.934 4.740 0.019 0.000 0.189 165 N C 0.374 175.889 175.510 0.008 0.000 1.113 165 N CA 0.996 54.049 53.050 0.005 0.000 0.858 165 N CB 0.249 38.742 38.487 0.012 0.000 0.970 165 N HN 0.505 nan 8.380 nan 0.000 0.471 166 T N 0.659 115.212 114.554 -0.003 0.000 2.767 166 T HA 0.407 4.768 4.350 0.019 0.000 0.288 166 T C 0.049 174.730 174.700 -0.032 0.000 0.963 166 T CA -0.374 61.725 62.100 -0.002 0.000 1.019 166 T CB 2.136 71.003 68.868 -0.001 0.000 0.923 166 T HN -0.296 nan 8.240 nan 0.000 0.468 167 V N 4.160 124.056 119.914 -0.030 0.000 2.378 167 V HA 0.445 4.576 4.120 0.019 0.000 0.288 167 V C 0.174 176.171 176.094 -0.162 0.000 1.016 167 V CA -0.724 61.493 62.300 -0.139 0.000 0.840 167 V CB 1.629 33.390 31.823 -0.104 0.000 0.994 167 V HN 0.956 nan 8.190 nan 0.000 0.431 168 T N 5.773 120.178 114.554 -0.248 0.000 2.786 168 T HA 0.642 5.004 4.350 0.019 0.000 0.283 168 T C -0.672 173.910 174.700 -0.197 0.000 0.992 168 T CA -0.119 61.917 62.100 -0.106 0.000 0.954 168 T CB 0.596 69.442 68.868 -0.035 0.000 0.934 168 T HN 0.286 nan 8.240 nan 0.000 0.440 169 F N 2.652 122.742 119.950 0.233 0.000 2.420 169 F HA 0.592 5.129 4.527 0.016 0.000 0.342 169 F C 0.998 177.000 175.800 0.335 0.000 1.113 169 F CA -0.960 57.231 58.000 0.318 0.000 1.059 169 F CB 1.292 40.583 39.000 0.485 0.000 1.128 169 F HN 0.177 nan 8.300 nan 0.000 0.475 170 R N 4.585 125.383 120.500 0.496 0.000 2.502 170 R HA 0.616 4.967 4.340 0.019 0.000 0.298 170 R C -1.598 174.976 176.300 0.457 0.000 1.018 170 R CA -0.728 55.630 56.100 0.431 0.000 0.899 170 R CB 1.812 32.244 30.300 0.219 0.000 1.181 170 R HN 0.685 nan 8.270 nan 0.000 0.444 171 F N -1.089 118.962 119.950 0.168 0.000 2.713 171 F HA 0.533 5.071 4.527 0.019 0.000 0.311 171 F C -1.196 174.628 175.800 0.041 0.000 1.141 171 F CA -1.509 56.461 58.000 -0.051 0.000 0.939 171 F CB 1.139 39.792 39.000 -0.579 0.000 1.325 171 F HN -0.106 nan 8.300 nan 0.000 0.453 172 K N 2.010 122.576 120.400 0.275 0.000 2.276 172 K HA 0.537 4.868 4.320 0.019 0.000 0.285 172 K C 0.192 176.983 176.600 0.319 0.000 1.062 172 K CA 0.055 56.457 56.287 0.192 0.000 0.918 172 K CB 1.299 33.933 32.500 0.224 0.000 1.055 172 K HN 0.980 nan 8.250 nan 0.000 0.477 173 G N 1.718 110.598 108.800 0.133 0.000 2.695 173 G HA2 0.158 4.129 3.960 0.019 0.000 0.213 173 G HA3 0.158 4.129 3.960 0.019 0.000 0.213 173 G C -0.560 174.387 174.900 0.078 0.000 1.406 173 G CA -0.518 44.707 45.100 0.209 0.000 1.049 173 G HN 0.514 nan 8.290 nan 0.000 0.573 174 K N -0.035 120.377 120.400 0.020 0.000 2.511 174 K HA -0.031 4.300 4.320 0.019 0.000 0.280 174 K C -0.034 176.521 176.600 -0.075 0.000 1.008 174 K CA 0.142 56.362 56.287 -0.111 0.000 1.050 174 K CB -0.057 32.328 32.500 -0.192 0.000 0.889 174 K HN 0.620 nan 8.250 nan 0.000 0.484 175 H N 1.654 120.728 119.070 0.007 0.000 2.861 175 H HA -0.184 4.382 4.556 0.017 0.000 0.289 175 H C 0.883 176.212 175.328 0.001 0.000 1.176 175 H CA 1.274 57.323 56.048 0.001 0.000 1.146 175 H CB -1.887 27.873 29.762 -0.003 0.000 1.330 175 H HN 1.066 nan 8.280 nan 0.000 0.379 176 G N -1.319 107.542 108.800 0.102 0.000 2.155 176 G HA2 -0.316 3.655 3.960 0.019 0.000 0.257 176 G HA3 -0.316 3.655 3.960 0.019 0.000 0.257 176 G C 0.429 175.353 174.900 0.040 0.000 0.983 176 G CA 0.366 45.509 45.100 0.073 0.000 0.676 176 G HN 0.542 nan 8.290 nan 0.000 0.528 177 V N 1.095 121.021 119.914 0.019 0.000 2.715 177 V HA 0.389 4.521 4.120 0.019 0.000 0.299 177 V C 1.336 177.351 176.094 -0.131 0.000 1.054 177 V CA 0.291 62.566 62.300 -0.043 0.000 1.077 177 V CB 1.511 33.306 31.823 -0.045 0.000 0.972 177 V HN 0.407 nan 8.190 nan 0.000 0.484 178 S N 4.166 119.749 115.700 -0.194 0.000 2.549 178 S HA 0.160 4.641 4.470 0.019 0.000 0.286 178 S C -0.112 174.139 174.600 -0.582 0.000 1.314 178 S CA -0.293 57.665 58.200 -0.403 0.000 1.062 178 S CB 0.149 63.100 63.200 -0.415 0.000 0.865 178 S HN 0.670 nan 8.310 nan 0.000 0.498 179 Q N 3.120 122.421 119.800 -0.832 0.000 2.303 179 Q HA 0.317 4.668 4.340 0.019 0.000 0.267 179 Q C -1.273 174.346 176.000 -0.635 0.000 1.011 179 Q CA -0.486 54.838 55.803 -0.798 0.000 0.740 179 Q CB 1.532 29.570 28.738 -1.165 0.000 1.250 179 Q HN 0.673 nan 8.270 nan 0.000 0.458 180 H N 1.961 120.953 119.070 -0.130 0.000 2.658 180 H HA 0.535 5.099 4.556 0.013 0.000 0.337 180 H C -0.396 174.972 175.328 0.066 0.000 1.009 180 H CA -0.567 55.483 56.048 0.004 0.000 1.231 180 H CB 1.441 31.198 29.762 -0.009 0.000 1.508 180 H HN 0.238 nan 8.280 nan 0.000 0.517 181 K N 1.800 122.397 120.400 0.329 0.000 2.513 181 K HA 0.747 5.078 4.320 0.019 0.000 0.251 181 K C -0.923 175.888 176.600 0.351 0.000 0.939 181 K CA -0.764 55.685 56.287 0.272 0.000 0.793 181 K CB 3.504 36.149 32.500 0.242 0.000 1.241 181 K HN 0.655 nan 8.250 nan 0.000 0.431 182 A N 1.297 124.245 122.820 0.213 0.000 2.371 182 A HA 0.718 5.050 4.320 0.019 0.000 0.311 182 A C -0.755 176.919 177.584 0.150 0.000 1.068 182 A CA -0.624 51.522 52.037 0.183 0.000 0.744 182 A CB 1.862 20.925 19.000 0.104 0.000 1.239 182 A HN 0.549 nan 8.150 nan 0.000 0.435 183 T N 0.444 115.096 114.554 0.163 0.000 2.900 183 T HA 0.643 5.004 4.350 0.019 0.000 0.295 183 T C -0.803 173.950 174.700 0.088 0.000 1.044 183 T CA -0.292 61.881 62.100 0.121 0.000 0.995 183 T CB 1.157 70.113 68.868 0.146 0.000 1.072 183 T HN 0.592 nan 8.240 nan 0.000 0.473 184 S N 3.402 119.139 115.700 0.063 0.000 2.498 184 S HA 0.593 5.074 4.470 0.019 0.000 0.324 184 S C -1.259 173.369 174.600 0.047 0.000 1.071 184 S CA -0.659 57.569 58.200 0.046 0.000 1.113 184 S CB 0.838 64.059 63.200 0.034 0.000 0.976 184 S HN 0.812 nan 8.310 nan 0.000 0.462 185 D N 0.747 121.176 120.400 0.049 0.000 2.861 185 D HA 0.192 4.843 4.640 0.019 0.000 0.216 185 D C 0.714 177.039 176.300 0.042 0.000 1.323 185 D CA -0.589 53.440 54.000 0.047 0.000 0.917 185 D CB 0.995 41.831 40.800 0.060 0.000 1.582 185 D HN 0.285 nan 8.370 nan 0.000 0.576 186 R N 1.680 122.199 120.500 0.033 0.000 2.083 186 R HA -0.158 4.193 4.340 0.019 0.000 0.237 186 R C 1.413 177.731 176.300 0.030 0.000 1.137 186 R CA 2.569 58.684 56.100 0.026 0.000 0.951 186 R CB -0.294 30.019 30.300 0.021 0.000 0.851 186 R HN 0.608 nan 8.270 nan 0.000 0.434 187 T N -0.511 114.064 114.554 0.036 0.000 2.904 187 T HA -0.099 4.263 4.350 0.019 0.000 0.267 187 T C 1.870 176.601 174.700 0.052 0.000 1.059 187 T CA 0.799 62.922 62.100 0.039 0.000 1.137 187 T CB -0.244 68.647 68.868 0.039 0.000 0.879 187 T HN 0.201 nan 8.240 nan 0.000 0.467 188 L N 2.191 123.453 121.223 0.065 0.000 2.005 188 L HA 0.282 4.634 4.340 0.019 0.000 0.207 188 L C 2.832 179.749 176.870 0.078 0.000 1.072 188 L CA 1.883 56.779 54.840 0.093 0.000 0.744 188 L CB -1.465 40.666 42.059 0.120 0.000 0.895 188 L HN 0.308 nan 8.230 nan 0.000 0.433 189 A N -0.319 122.531 122.820 0.051 0.000 1.908 189 A HA -0.135 4.196 4.320 0.019 0.000 0.218 189 A C 2.462 180.053 177.584 0.012 0.000 1.181 189 A CA 2.116 54.165 52.037 0.020 0.000 0.627 189 A CB -1.287 17.718 19.000 0.008 0.000 0.818 189 A HN 0.618 nan 8.150 nan 0.000 0.445 190 A N -0.055 122.776 122.820 0.018 0.000 1.908 190 A HA -0.107 4.224 4.320 0.019 0.000 0.218 190 A C 1.439 179.032 177.584 0.015 0.000 1.181 190 A CA 1.126 53.171 52.037 0.012 0.000 0.627 190 A CB -0.553 18.457 19.000 0.015 0.000 0.818 190 A HN 0.579 nan 8.150 nan 0.000 0.445 194 K N 0.578 120.967 120.400 -0.019 0.000 2.057 194 K HA 0.003 4.334 4.320 0.019 0.000 0.207 194 K C 1.724 178.310 176.600 -0.023 0.000 1.049 194 K CA 1.576 57.854 56.287 -0.014 0.000 0.931 194 K CB -0.037 32.462 32.500 -0.000 0.000 0.714 194 K HN 0.182 nan 8.250 nan 0.000 0.440 195 L N 0.613 121.817 121.223 -0.032 0.000 2.093 195 L HA -0.153 4.199 4.340 0.019 0.000 0.208 195 L C 2.090 178.915 176.870 -0.075 0.000 1.085 195 L CA 0.949 55.756 54.840 -0.055 0.000 0.755 195 L CB -0.289 41.715 42.059 -0.093 0.000 0.904 195 L HN 0.184 nan 8.230 nan 0.000 0.435 196 L N -0.552 120.621 121.223 -0.083 0.000 2.465 196 L HA -0.150 4.201 4.340 0.019 0.000 0.224 196 L C 1.655 178.485 176.870 -0.067 0.000 1.145 196 L CA 0.440 55.226 54.840 -0.089 0.000 0.834 196 L CB -0.469 41.533 42.059 -0.096 0.000 0.944 196 L HN 0.265 nan 8.230 nan 0.000 0.451 197 D N 0.131 120.501 120.400 -0.050 0.000 2.312 197 D HA 0.053 4.705 4.640 0.019 0.000 0.211 197 D C 0.906 177.186 176.300 -0.033 0.000 0.964 197 D CA 0.626 54.603 54.000 -0.038 0.000 0.877 197 D CB 0.148 40.932 40.800 -0.028 0.000 0.924 197 D HN 0.241 nan 8.370 nan 0.000 0.515 198 L N 1.229 122.431 121.223 -0.034 0.000 2.418 198 L HA 0.288 4.639 4.340 0.019 0.000 0.265 198 L C -2.091 174.760 176.870 -0.030 0.000 1.143 198 L CA -1.976 52.850 54.840 -0.024 0.000 0.809 198 L CB 0.195 42.245 42.059 -0.014 0.000 1.124 198 L HN -0.315 nan 8.230 nan 0.000 0.456 199 P HA 0.031 nan 4.420 nan 0.000 0.265 199 P C 0.049 177.332 177.300 -0.029 0.000 1.193 199 P CA 0.034 63.119 63.100 -0.025 0.000 0.765 199 P CB 0.610 32.305 31.700 -0.009 0.000 0.823 200 G N 3.730 112.489 108.800 -0.067 0.000 2.508 200 G HA2 0.254 4.225 3.960 0.019 0.000 0.278 200 G HA3 0.254 4.225 3.960 0.019 0.000 0.278 200 G C -1.327 173.495 174.900 -0.129 0.000 1.389 200 G CA -0.654 44.378 45.100 -0.114 0.000 1.050 200 G HN 0.359 nan 8.290 nan 0.000 0.522 201 P HA 0.067 nan 4.420 nan 0.000 0.240 201 P C -0.324 176.676 177.300 -0.501 0.000 1.190 201 P CA 0.113 62.923 63.100 -0.483 0.000 0.781 201 P CB 0.262 31.542 31.700 -0.699 0.000 0.931 202 W N 0.322 121.587 121.300 -0.058 0.000 2.261 202 W HA 0.229 4.900 4.660 0.019 0.000 0.323 202 W C 1.531 177.977 176.519 -0.122 0.000 1.243 202 W CA -0.984 56.323 57.345 -0.063 0.000 1.210 202 W CB 0.558 30.002 29.460 -0.027 0.000 1.149 202 W HN -0.168 nan 8.180 nan 0.000 0.562 203 L N 2.687 123.952 121.223 0.071 0.000 2.084 203 L HA 0.287 4.638 4.340 0.019 0.000 0.202 203 L C 0.436 177.116 176.870 -0.316 0.000 1.074 203 L CA 1.112 55.804 54.840 -0.247 0.000 0.757 203 L CB -0.636 41.120 42.059 -0.505 0.000 0.918 203 L HN 0.262 nan 8.230 nan 0.000 0.444 204 F N 1.591 121.571 119.950 0.051 0.000 2.377 204 F HA 0.423 4.960 4.527 0.018 0.000 0.360 204 F C 0.292 176.066 175.800 -0.044 0.000 1.147 204 F CA -0.210 57.783 58.000 -0.012 0.000 1.170 204 F CB 0.110 39.079 39.000 -0.051 0.000 1.339 204 F HN 0.155 nan 8.300 nan 0.000 0.552 205 Q N 1.127 120.987 119.800 0.100 0.000 2.413 205 Q HA 0.449 4.801 4.340 0.019 0.000 0.276 205 Q C -0.539 175.479 176.000 0.030 0.000 1.099 205 Q CA -1.005 54.822 55.803 0.040 0.000 0.814 205 Q CB 2.894 31.654 28.738 0.037 0.000 1.379 205 Q HN 0.451 nan 8.270 nan 0.000 0.436 206 T N 0.468 115.025 114.554 0.005 0.000 2.855 206 T HA 0.665 5.027 4.350 0.019 0.000 0.281 206 T C -1.489 173.213 174.700 0.003 0.000 1.007 206 T CA -0.530 61.571 62.100 0.002 0.000 1.009 206 T CB 1.343 70.204 68.868 -0.012 0.000 0.983 206 T HN 0.337 nan 8.240 nan 0.000 0.455 207 V N 4.804 124.721 119.914 0.004 0.000 2.971 207 V HA 0.540 4.672 4.120 0.019 0.000 0.309 207 V C -1.035 175.062 176.094 0.004 0.000 1.130 207 V CA -0.880 61.423 62.300 0.005 0.000 0.964 207 V CB 2.263 34.090 31.823 0.006 0.000 1.029 207 V HN 1.114 nan 8.190 nan 0.000 0.427 208 D N 4.132 124.535 120.400 0.005 0.000 2.411 208 D HA 0.352 5.003 4.640 0.019 0.000 0.251 208 D C 0.983 177.285 176.300 0.004 0.000 1.201 208 D CA 0.213 54.215 54.000 0.004 0.000 0.996 208 D CB 1.820 42.623 40.800 0.005 0.000 1.101 208 D HN 0.649 nan 8.370 nan 0.000 0.504 209 A N 0.354 123.176 122.820 0.004 0.000 1.902 209 A HA 0.002 4.333 4.320 0.019 0.000 0.217 209 A C 2.119 179.704 177.584 0.003 0.000 1.181 209 A CA 2.058 54.097 52.037 0.003 0.000 0.623 209 A CB -1.394 17.608 19.000 0.003 0.000 0.818 209 A HN 0.716 nan 8.150 nan 0.000 0.443 210 G N -1.906 106.896 108.800 0.003 0.000 2.422 210 G HA2 0.240 4.211 3.960 0.019 0.000 0.218 210 G HA3 0.240 4.211 3.960 0.019 0.000 0.218 210 G C 1.359 176.261 174.900 0.003 0.000 1.140 210 G CA 1.170 46.271 45.100 0.003 0.000 0.775 210 G HN 1.737 nan 8.290 nan 0.000 0.545 211 G N -1.303 107.499 108.800 0.003 0.000 2.213 211 G HA2 -0.134 3.837 3.960 0.019 0.000 0.226 211 G HA3 -0.134 3.837 3.960 0.019 0.000 0.226 211 G C 1.342 176.246 174.900 0.006 0.000 0.992 211 G CA 0.758 45.861 45.100 0.004 0.000 0.632 211 G HN 1.130 nan 8.290 nan 0.000 0.511 212 G N -0.108 108.696 108.800 0.006 0.000 2.484 212 G HA2 0.306 4.277 3.960 0.019 0.000 0.218 212 G HA3 0.306 4.277 3.960 0.019 0.000 0.218 212 G C 0.579 175.485 174.900 0.010 0.000 1.130 212 G CA 1.297 46.402 45.100 0.008 0.000 0.784 212 G HN 0.564 nan 8.290 nan 0.000 0.543 213 E N -0.038 120.167 120.200 0.010 0.000 2.102 213 E HA 0.553 4.915 4.350 0.019 0.000 0.263 213 E C -0.361 176.246 176.600 0.011 0.000 0.894 213 E CA -0.654 55.753 56.400 0.011 0.000 0.746 213 E CB 0.602 30.308 29.700 0.009 0.000 1.129 213 E HN 0.233 nan 8.360 nan 0.000 0.416 214 R N 3.636 124.146 120.500 0.015 0.000 2.564 214 R HA 0.601 4.953 4.340 0.019 0.000 0.284 214 R C -1.135 175.177 176.300 0.020 0.000 1.031 214 R CA -0.733 55.377 56.100 0.017 0.000 0.904 214 R CB 0.980 31.292 30.300 0.021 0.000 1.199 214 R HN 0.675 nan 8.270 nan 0.000 0.443 215 R N 2.160 122.665 120.500 0.009 0.000 2.734 215 R HA 0.496 4.848 4.340 0.019 0.000 0.271 215 R C -1.151 175.120 176.300 -0.049 0.000 1.021 215 R CA -1.169 54.929 56.100 -0.003 0.000 0.893 215 R CB 1.400 31.702 30.300 0.003 0.000 1.244 215 R HN 0.450 nan 8.270 nan 0.000 0.464 216 R N 0.875 121.295 120.500 -0.133 0.000 2.582 216 R HA 0.293 4.644 4.340 0.019 0.000 0.271 216 R C 0.016 176.095 176.300 -0.368 0.000 1.078 216 R CA -0.581 55.336 56.100 -0.306 0.000 1.127 216 R CB 0.524 30.428 30.300 -0.659 0.000 1.038 216 R HN 0.387 nan 8.270 nan 0.000 0.500 217 I N 3.954 124.353 120.570 -0.286 0.000 2.352 217 I HA 0.134 4.315 4.170 0.019 0.000 0.290 217 I C 0.742 176.644 176.117 -0.359 0.000 1.036 217 I CA 0.013 61.173 61.300 -0.235 0.000 1.336 217 I CB 0.417 38.343 38.000 -0.124 0.000 1.407 217 I HN 0.426 nan 8.210 nan 0.000 0.497 218 H N 3.796 122.821 119.070 -0.076 0.000 2.559 218 H HA 0.224 4.791 4.556 0.018 0.000 0.343 218 H C 1.245 176.534 175.328 -0.065 0.000 1.209 218 H CA -0.248 55.746 56.048 -0.089 0.000 1.287 218 H CB 1.413 31.116 29.762 -0.097 0.000 1.650 218 H HN 0.591 nan 8.280 nan 0.000 0.567 219 S N 0.314 116.065 115.700 0.085 0.000 2.383 219 S HA -0.182 4.299 4.470 0.019 0.000 0.229 219 S C 1.724 176.349 174.600 0.041 0.000 1.030 219 S CA 1.893 60.114 58.200 0.034 0.000 1.002 219 S CB -0.675 62.539 63.200 0.024 0.000 0.829 219 S HN 0.613 nan 8.310 nan 0.000 0.467 220 T N 1.996 116.579 114.554 0.048 0.000 2.684 220 T HA -0.111 4.250 4.350 0.019 0.000 0.267 220 T C 1.777 176.509 174.700 0.053 0.000 1.036 220 T CA 1.661 63.785 62.100 0.041 0.000 1.148 220 T CB -0.441 68.442 68.868 0.025 0.000 0.863 220 T HN 0.644 nan 8.240 nan 0.000 0.436 221 E N 0.198 120.433 120.200 0.058 0.000 2.051 221 E HA -0.127 4.234 4.350 0.019 0.000 0.192 221 E C 2.152 178.792 176.600 0.066 0.000 0.991 221 E CA 0.798 57.231 56.400 0.055 0.000 0.799 221 E CB -0.153 29.569 29.700 0.037 0.000 0.748 221 E HN 0.228 nan 8.360 nan 0.000 0.449 222 L N 1.659 122.906 121.223 0.041 0.000 2.046 222 L HA -0.170 4.182 4.340 0.019 0.000 0.208 222 L C 1.717 178.661 176.870 0.124 0.000 1.077 222 L CA 1.712 56.586 54.840 0.056 0.000 0.747 222 L CB -0.610 41.442 42.059 -0.011 0.000 0.896 222 L HN 0.113 nan 8.230 nan 0.000 0.432 223 N N -0.016 118.737 118.700 0.088 0.000 2.223 223 N HA -0.120 4.632 4.740 0.019 0.000 0.185 223 N C 1.803 177.365 175.510 0.087 0.000 1.016 223 N CA 1.380 54.481 53.050 0.085 0.000 0.863 223 N CB -0.292 38.230 38.487 0.059 0.000 0.983 223 N HN 0.525 nan 8.380 nan 0.000 0.429 224 A N 0.298 123.175 122.820 0.095 0.000 1.902 224 A HA -0.188 4.143 4.320 0.019 0.000 0.217 224 A C 2.140 179.794 177.584 0.116 0.000 1.181 224 A CA 1.042 53.138 52.037 0.097 0.000 0.623 224 A CB -0.951 18.106 19.000 0.095 0.000 0.818 224 A HN 0.396 nan 8.150 nan 0.000 0.443 225 Y N 0.561 120.874 120.300 0.021 0.000 2.181 225 Y HA -0.155 4.406 4.550 0.019 0.000 0.288 225 Y C 1.957 177.866 175.900 0.015 0.000 1.146 225 Y CA 1.782 59.892 58.100 0.015 0.000 1.164 225 Y CB -0.261 38.203 38.460 0.007 0.000 0.982 225 Y HN 0.219 nan 8.280 nan 0.000 0.515 226 L N -0.084 121.183 121.223 0.074 0.000 2.083 226 L HA -0.240 4.111 4.340 0.019 0.000 0.209 226 L C 2.721 179.534 176.870 -0.095 0.000 1.083 226 L CA 1.747 56.589 54.840 0.004 0.000 0.752 226 L CB -0.623 41.506 42.059 0.116 0.000 0.899 226 L HN 0.180 nan 8.230 nan 0.000 0.433 227 R N 0.542 121.003 120.500 -0.066 0.000 2.096 227 R HA -0.259 4.092 4.340 0.019 0.000 0.240 227 R C 2.220 178.365 176.300 -0.258 0.000 1.139 227 R CA 2.127 58.159 56.100 -0.114 0.000 0.952 227 R CB -0.201 30.093 30.300 -0.011 0.000 0.854 227 R HN 0.411 nan 8.270 nan 0.000 0.436 228 E N -0.072 119.998 120.200 -0.216 0.000 2.031 228 E HA -0.171 4.190 4.350 0.019 0.000 0.193 228 E C 1.915 178.306 176.600 -0.348 0.000 0.994 228 E CA 1.992 58.237 56.400 -0.258 0.000 0.800 228 E CB 0.042 29.632 29.700 -0.184 0.000 0.752 228 E HN 0.364 nan 8.360 nan 0.000 0.447 229 V N -0.463 119.215 119.914 -0.393 0.000 2.649 229 V HA -0.041 4.091 4.120 0.019 0.000 0.248 229 V C 2.128 178.085 176.094 -0.229 0.000 1.054 229 V CA 1.460 63.553 62.300 -0.346 0.000 1.073 229 V CB -0.517 31.042 31.823 -0.439 0.000 0.699 229 V HN 0.493 nan 8.190 nan 0.000 0.463 230 I N -1.473 118.988 120.570 -0.182 0.000 4.327 230 I HA 0.618 4.800 4.170 0.019 0.000 0.331 230 I C 1.263 177.328 176.117 -0.087 0.000 1.348 230 I CA 0.016 61.264 61.300 -0.087 0.000 1.152 230 I CB -0.301 37.681 38.000 -0.029 0.000 1.151 230 I HN 0.137 nan 8.210 nan 0.000 0.410 231 G N 3.864 112.522 108.800 -0.236 0.000 2.321 231 G HA2 0.154 4.125 3.960 0.019 0.000 0.237 231 G HA3 0.154 4.125 3.960 0.019 0.000 0.237 231 G C -1.565 172.984 174.900 -0.586 0.000 1.282 231 G CA -0.410 44.456 45.100 -0.389 0.000 0.886 231 G HN 0.256 nan 8.290 nan 0.000 0.528 232 P HA 0.075 nan 4.420 nan 0.000 0.249 232 P C 0.085 176.858 177.300 -0.878 0.000 1.229 232 P CA -0.104 62.108 63.100 -1.479 0.000 0.788 232 P CB 0.187 30.659 31.700 -2.046 0.000 1.072 233 F N 1.422 121.110 119.950 -0.437 0.000 2.440 233 F HA 0.323 4.861 4.527 0.019 0.000 0.323 233 F C 1.839 177.488 175.800 -0.251 0.000 1.192 233 F CA 0.297 58.139 58.000 -0.262 0.000 1.252 233 F CB -0.010 38.919 39.000 -0.118 0.000 1.214 233 F HN -0.154 nan 8.300 nan 0.000 0.578 234 T N -2.149 112.372 114.554 -0.055 0.000 2.831 234 T HA 0.646 5.007 4.350 0.019 0.000 0.287 234 T C 0.755 175.388 174.700 -0.112 0.000 1.070 234 T CA -0.365 61.690 62.100 -0.075 0.000 1.010 234 T CB 1.303 70.136 68.868 -0.058 0.000 1.264 234 T HN 0.612 nan 8.240 nan 0.000 0.532 235 A N 0.503 123.339 122.820 0.026 0.000 1.986 235 A HA -0.104 4.227 4.320 0.019 0.000 0.220 235 A C 2.229 179.883 177.584 0.117 0.000 1.171 235 A CA 2.360 54.503 52.037 0.177 0.000 0.640 235 A CB -1.112 18.011 19.000 0.205 0.000 0.811 235 A HN 0.984 nan 8.150 nan 0.000 0.451 236 K N -0.234 120.174 120.400 0.012 0.000 2.152 236 K HA -0.204 4.128 4.320 0.019 0.000 0.206 236 K C 1.152 177.688 176.600 -0.107 0.000 1.048 236 K CA 1.717 58.003 56.287 -0.002 0.000 0.933 236 K CB -0.246 32.226 32.500 -0.046 0.000 0.721 236 K HN 0.440 nan 8.250 nan 0.000 0.447 237 D N 0.010 120.215 120.400 -0.326 0.000 2.218 237 D HA -0.148 4.503 4.640 0.019 0.000 0.204 237 D C 1.603 177.496 176.300 -0.677 0.000 0.976 237 D CA 0.973 54.552 54.000 -0.702 0.000 0.853 237 D CB -0.121 39.953 40.800 -1.210 0.000 0.939 237 D HN 0.239 nan 8.370 nan 0.000 0.481 238 F N 1.206 121.034 119.950 -0.204 0.000 2.216 238 F HA -0.056 4.482 4.527 0.019 0.000 0.300 238 F C 2.512 178.410 175.800 0.164 0.000 1.085 238 F CA 0.845 58.915 58.000 0.117 0.000 1.326 238 F CB -0.227 38.887 39.000 0.190 0.000 1.027 238 F HN -0.148 nan 8.300 nan 0.000 0.497 239 R N -0.655 120.013 120.500 0.281 0.000 2.112 239 R HA -0.036 4.316 4.340 0.019 0.000 0.216 239 R C 2.330 178.804 176.300 0.290 0.000 1.080 239 R CA 1.523 57.789 56.100 0.276 0.000 0.996 239 R CB -0.625 29.872 30.300 0.329 0.000 0.902 239 R HN 0.358 nan 8.270 nan 0.000 0.449 240 T N -1.162 113.488 114.554 0.160 0.000 2.737 240 T HA -0.195 4.166 4.350 0.019 0.000 0.265 240 T C 1.674 176.441 174.700 0.113 0.000 1.038 240 T CA 0.697 62.839 62.100 0.069 0.000 1.144 240 T CB -0.529 68.269 68.868 -0.118 0.000 0.866 240 T HN 0.449 nan 8.240 nan 0.000 0.434 241 W N 2.582 123.856 121.300 -0.044 0.000 2.354 241 W HA -0.051 4.620 4.660 0.019 0.000 0.315 241 W C 2.344 178.945 176.519 0.136 0.000 1.206 241 W CA 1.436 58.823 57.345 0.070 0.000 1.290 241 W CB -0.881 28.696 29.460 0.195 0.000 1.152 241 W HN 0.410 nan 8.180 nan 0.000 0.489 242 G N 0.530 109.459 108.800 0.216 0.000 2.418 242 G HA2 -0.220 3.751 3.960 0.019 0.000 0.217 242 G HA3 -0.220 3.751 3.960 0.019 0.000 0.217 242 G C 1.712 176.593 174.900 -0.032 0.000 1.158 242 G CA 1.299 46.449 45.100 0.084 0.000 0.771 242 G HN 0.448 nan 8.290 nan 0.000 0.545 243 G N 0.123 108.935 108.800 0.021 0.000 2.418 243 G HA2 -0.138 3.833 3.960 0.019 0.000 0.217 243 G HA3 -0.138 3.833 3.960 0.019 0.000 0.217 243 G C 1.835 176.703 174.900 -0.052 0.000 1.158 243 G CA 1.717 46.818 45.100 0.001 0.000 0.771 243 G HN 0.380 nan 8.290 nan 0.000 0.545 244 T N 0.940 115.431 114.554 -0.106 0.000 2.777 244 T HA -0.084 4.277 4.350 0.019 0.000 0.266 244 T C 2.233 176.798 174.700 -0.225 0.000 1.040 244 T CA 1.097 63.095 62.100 -0.170 0.000 1.141 244 T CB -0.195 68.564 68.868 -0.183 0.000 0.868 244 T HN 0.123 nan 8.240 nan 0.000 0.444 245 L N 0.999 122.000 121.223 -0.371 0.000 2.017 245 L HA 0.069 4.421 4.340 0.019 0.000 0.208 245 L C 2.160 178.959 176.870 -0.119 0.000 1.073 245 L CA 1.458 56.089 54.840 -0.347 0.000 0.745 245 L CB -0.896 40.857 42.059 -0.509 0.000 0.894 245 L HN 0.144 nan 8.230 nan 0.000 0.432 246 L N -0.174 121.016 121.223 -0.054 0.000 2.042 246 L HA -0.135 4.217 4.340 0.019 0.000 0.210 246 L C 2.539 179.493 176.870 0.140 0.000 1.076 246 L CA 2.093 56.979 54.840 0.076 0.000 0.749 246 L CB -1.101 41.013 42.059 0.091 0.000 0.893 246 L HN 0.324 nan 8.230 nan 0.000 0.432 247 A N -0.689 122.183 122.820 0.086 0.000 1.883 247 A HA -0.169 4.162 4.320 0.019 0.000 0.217 247 A C 2.451 180.117 177.584 0.136 0.000 1.186 247 A CA 2.042 54.154 52.037 0.125 0.000 0.624 247 A CB -1.230 17.826 19.000 0.092 0.000 0.822 247 A HN 0.550 nan 8.150 nan 0.000 0.444 248 A N -0.344 122.512 122.820 0.060 0.000 1.902 248 A HA -0.182 4.150 4.320 0.019 0.000 0.217 248 A C 1.920 179.540 177.584 0.060 0.000 1.181 248 A CA 1.747 53.817 52.037 0.055 0.000 0.623 248 A CB -0.551 18.444 19.000 -0.009 0.000 0.818 248 A HN 0.651 nan 8.150 nan 0.000 0.443 249 E N -1.729 118.501 120.200 0.050 0.000 2.072 249 E HA -0.199 4.162 4.350 0.019 0.000 0.191 249 E C 1.846 178.459 176.600 0.022 0.000 0.985 249 E CA 1.380 57.804 56.400 0.038 0.000 0.801 249 E CB -0.332 29.393 29.700 0.042 0.000 0.750 249 E HN 0.800 nan 8.360 nan 0.000 0.452 250 Y N 1.448 121.693 120.300 -0.090 0.000 2.128 250 Y HA -0.258 4.303 4.550 0.019 0.000 0.284 250 Y C 1.953 177.739 175.900 -0.191 0.000 1.154 250 Y CA 1.535 59.510 58.100 -0.207 0.000 1.149 250 Y CB -0.100 38.204 38.460 -0.259 0.000 0.976 250 Y HN -0.050 nan 8.280 nan 0.000 0.505 251 L N -0.292 120.967 121.223 0.059 0.000 2.046 251 L HA -0.218 4.134 4.340 0.019 0.000 0.208 251 L C 2.825 179.678 176.870 -0.029 0.000 1.077 251 L CA 1.096 55.867 54.840 -0.115 0.000 0.747 251 L CB -1.001 40.928 42.059 -0.215 0.000 0.896 251 L HN 0.357 nan 8.230 nan 0.000 0.432 252 A N -0.576 122.252 122.820 0.012 0.000 1.902 252 A HA -0.276 4.055 4.320 0.019 0.000 0.217 252 A C 2.296 179.860 177.584 -0.033 0.000 1.181 252 A CA 1.834 53.888 52.037 0.029 0.000 0.623 252 A CB -0.560 18.461 19.000 0.036 0.000 0.818 252 A HN 0.499 nan 8.150 nan 0.000 0.443 253 Q N -1.206 118.527 119.800 -0.112 0.000 2.079 253 Q HA -0.208 4.143 4.340 0.019 0.000 0.200 253 Q C 2.098 177.980 176.000 -0.196 0.000 0.974 253 Q CA 1.436 57.140 55.803 -0.164 0.000 0.840 253 Q CB -0.138 28.458 28.738 -0.237 0.000 0.898 253 Q HN 0.607 nan 8.270 nan 0.000 0.430 254 Q N -0.323 119.310 119.800 -0.277 0.000 2.167 254 Q HA 0.051 4.402 4.340 0.019 0.000 0.202 254 Q C 0.745 176.706 176.000 -0.066 0.000 0.970 254 Q CA 1.118 56.783 55.803 -0.230 0.000 0.855 254 Q CB -0.119 28.432 28.738 -0.312 0.000 0.911 254 Q HN 0.502 nan 8.270 nan 0.000 0.438 255 G N 0.891 109.698 108.800 0.011 0.000 2.733 255 G HA2 -0.213 3.758 3.960 0.019 0.000 0.686 255 G HA3 -0.213 3.758 3.960 0.019 0.000 0.686 255 G C -0.016 174.986 174.900 0.170 0.000 1.373 255 G CA -0.091 45.051 45.100 0.071 0.000 0.838 255 G HN 0.318 nan 8.290 nan 0.000 0.588 256 T N -0.650 113.946 114.554 0.071 0.000 2.802 256 T HA 0.579 4.940 4.350 0.019 0.000 0.305 256 T C -0.039 174.605 174.700 -0.092 0.000 1.053 256 T CA 0.112 62.136 62.100 -0.127 0.000 1.058 256 T CB 1.664 70.398 68.868 -0.222 0.000 0.988 256 T HN 0.673 nan 8.240 nan 0.000 0.539 257 E N 0.595 120.687 120.200 -0.180 0.000 2.238 257 E HA 0.307 4.669 4.350 0.019 0.000 0.267 257 E C 0.979 177.514 176.600 -0.109 0.000 0.887 257 E CA -0.530 55.818 56.400 -0.085 0.000 0.769 257 E CB 2.094 31.782 29.700 -0.021 0.000 1.187 257 E HN 0.812 nan 8.360 nan 0.000 0.416 258 S N 1.216 116.875 115.700 -0.067 0.000 2.387 258 S HA -0.077 4.405 4.470 0.019 0.000 0.226 258 S C 1.228 175.796 174.600 -0.052 0.000 1.026 258 S CA 0.373 58.537 58.200 -0.061 0.000 0.972 258 S CB 0.056 63.230 63.200 -0.043 0.000 0.814 258 S HN 0.321 nan 8.310 nan 0.000 0.477 259 S N 0.952 116.629 115.700 -0.039 0.000 2.523 259 S HA 0.263 4.744 4.470 0.019 0.000 0.275 259 S C 0.681 175.263 174.600 -0.029 0.000 1.281 259 S CA -0.552 57.632 58.200 -0.027 0.000 1.050 259 S CB 0.995 64.186 63.200 -0.016 0.000 0.937 259 S HN 0.380 nan 8.310 nan 0.000 0.492 260 E N 3.495 123.680 120.200 -0.025 0.000 2.077 260 E HA -0.112 4.249 4.350 0.019 0.000 0.193 260 E C 2.074 178.671 176.600 -0.005 0.000 0.989 260 E CA 1.196 57.584 56.400 -0.020 0.000 0.800 260 E CB -0.104 29.588 29.700 -0.014 0.000 0.746 260 E HN 0.730 nan 8.360 nan 0.000 0.452 261 R N 0.372 120.871 120.500 -0.003 0.000 2.091 261 R HA -0.222 4.129 4.340 0.019 0.000 0.238 261 R C 2.213 178.518 176.300 0.008 0.000 1.136 261 R CA 1.584 57.686 56.100 0.003 0.000 0.959 261 R CB -0.007 30.294 30.300 0.002 0.000 0.856 261 R HN 0.060 nan 8.270 nan 0.000 0.437 262 Q N -0.080 119.725 119.800 0.008 0.000 2.083 262 Q HA 0.008 4.359 4.340 0.019 0.000 0.198 262 Q C 1.873 177.900 176.000 0.045 0.000 0.969 262 Q CA 1.995 57.809 55.803 0.018 0.000 0.838 262 Q CB -0.237 28.507 28.738 0.011 0.000 0.900 262 Q HN 0.444 nan 8.270 nan 0.000 0.436 263 A N 0.448 123.295 122.820 0.044 0.000 1.940 263 A HA -0.227 4.105 4.320 0.019 0.000 0.219 263 A C 1.935 179.600 177.584 0.135 0.000 1.176 263 A CA 1.753 53.864 52.037 0.124 0.000 0.631 263 A CB -0.410 18.579 19.000 -0.018 0.000 0.814 263 A HN 0.317 nan 8.150 nan 0.000 0.446 264 K N -0.380 120.047 120.400 0.045 0.000 2.097 264 K HA -0.081 4.251 4.320 0.019 0.000 0.205 264 K C 2.045 178.633 176.600 -0.020 0.000 1.050 264 K CA 1.336 57.624 56.287 0.002 0.000 0.938 264 K CB -0.127 32.376 32.500 0.006 0.000 0.718 264 K HN 0.419 nan 8.250 nan 0.000 0.442 265 K N 0.588 120.990 120.400 0.003 0.000 2.057 265 K HA -0.116 4.215 4.320 0.019 0.000 0.207 265 K C 2.012 178.606 176.600 -0.011 0.000 1.049 265 K CA 1.187 57.473 56.287 -0.001 0.000 0.931 265 K CB -0.107 32.400 32.500 0.012 0.000 0.714 265 K HN -0.067 nan 8.250 nan 0.000 0.440 266 V N 2.017 121.935 119.914 0.007 0.000 2.392 266 V HA -0.254 3.878 4.120 0.019 0.000 0.249 266 V C 2.208 178.209 176.094 -0.155 0.000 1.059 266 V CA 1.586 63.880 62.300 -0.011 0.000 1.051 266 V CB -0.440 31.411 31.823 0.047 0.000 0.658 266 V HN 0.302 nan 8.190 nan 0.000 0.455 267 L N -0.553 120.510 121.223 -0.268 0.000 2.046 267 L HA -0.157 4.194 4.340 0.019 0.000 0.208 267 L C 2.506 179.199 176.870 -0.296 0.000 1.077 267 L CA 1.238 55.743 54.840 -0.558 0.000 0.747 267 L CB -0.698 40.946 42.059 -0.691 0.000 0.896 267 L HN 0.217 nan 8.230 nan 0.000 0.432 268 V N -0.084 119.748 119.914 -0.136 0.000 2.332 268 V HA -0.308 3.823 4.120 0.019 0.000 0.248 268 V C 2.156 178.218 176.094 -0.053 0.000 1.055 268 V CA 1.970 64.240 62.300 -0.049 0.000 1.038 268 V CB -0.567 31.245 31.823 -0.018 0.000 0.651 268 V HN 0.444 nan 8.190 nan 0.000 0.450 269 D N -0.726 119.638 120.400 -0.060 0.000 2.117 269 D HA -0.189 4.462 4.640 0.019 0.000 0.197 269 D C 2.187 178.354 176.300 -0.221 0.000 0.987 269 D CA 1.731 55.703 54.000 -0.048 0.000 0.829 269 D CB -0.672 40.162 40.800 0.056 0.000 0.961 269 D HN 0.540 nan 8.370 nan 0.000 0.460 270 C N 0.523 119.583 119.300 -0.400 0.000 2.432 270 C HA -0.118 4.353 4.460 0.019 0.000 0.277 270 C C 2.835 177.676 174.990 -0.249 0.000 1.249 270 C CA 0.600 59.171 59.018 -0.745 0.000 1.725 270 C CB -0.940 26.509 27.740 -0.485 0.000 2.028 270 C HN 0.122 nan 8.230 nan 0.000 0.477 271 V N 1.174 121.068 119.914 -0.033 0.000 2.287 271 V HA -0.244 3.887 4.120 0.019 0.000 0.248 271 V C 2.634 178.719 176.094 -0.015 0.000 1.053 271 V CA 2.430 64.762 62.300 0.052 0.000 1.027 271 V CB -0.761 31.131 31.823 0.116 0.000 0.646 271 V HN 0.577 nan 8.190 nan 0.000 0.447 272 K N -0.869 119.514 120.400 -0.027 0.000 2.063 272 K HA -0.210 4.122 4.320 0.019 0.000 0.208 272 K C 2.086 178.673 176.600 -0.021 0.000 1.048 272 K CA 1.993 58.269 56.287 -0.019 0.000 0.928 272 K CB -0.380 32.122 32.500 0.003 0.000 0.713 272 K HN 0.451 nan 8.250 nan 0.000 0.442 273 F N 1.386 121.221 119.950 -0.191 0.000 2.075 273 F HA -0.243 4.297 4.527 0.021 0.000 0.297 273 F C 1.929 177.643 175.800 -0.144 0.000 1.113 273 F CA 1.304 59.198 58.000 -0.177 0.000 1.218 273 F CB -0.282 38.519 39.000 -0.331 0.000 0.984 273 F HN -0.271 nan 8.300 nan 0.000 0.472 274 V N 0.553 120.407 119.914 -0.101 0.000 2.358 274 V HA -0.260 3.871 4.120 0.019 0.000 0.246 274 V C 2.749 178.718 176.094 -0.209 0.000 1.047 274 V CA 1.624 63.828 62.300 -0.159 0.000 1.035 274 V CB -1.635 30.168 31.823 -0.034 0.000 0.658 274 V HN 0.494 nan 8.190 nan 0.000 0.452 275 A N 0.436 123.162 122.820 -0.157 0.000 1.908 275 A HA -0.347 3.984 4.320 0.019 0.000 0.218 275 A C 2.048 179.514 177.584 -0.195 0.000 1.181 275 A CA 2.429 54.367 52.037 -0.165 0.000 0.627 275 A CB -0.800 18.138 19.000 -0.102 0.000 0.818 275 A HN 0.636 nan 8.150 nan 0.000 0.445 276 D N -0.525 119.752 120.400 -0.205 0.000 2.097 276 D HA -0.208 4.443 4.640 0.019 0.000 0.195 276 D C 1.647 177.783 176.300 -0.273 0.000 0.989 276 D CA 1.699 55.568 54.000 -0.217 0.000 0.827 276 D CB -0.251 40.425 40.800 -0.207 0.000 0.966 276 D HN 0.502 nan 8.370 nan 0.000 0.456 277 D N -0.797 119.388 120.400 -0.360 0.000 2.104 277 D HA -0.133 4.519 4.640 0.019 0.000 0.194 277 D C 1.957 178.102 176.300 -0.257 0.000 0.994 277 D CA 1.083 54.881 54.000 -0.337 0.000 0.830 277 D CB -0.120 40.441 40.800 -0.400 0.000 0.959 277 D HN 0.300 nan 8.370 nan 0.000 0.452 278 L N -0.895 120.175 121.223 -0.254 0.000 2.492 278 L HA 0.223 4.574 4.340 0.019 0.000 0.223 278 L C 1.469 178.208 176.870 -0.219 0.000 1.132 278 L CA 0.411 55.103 54.840 -0.247 0.000 0.850 278 L CB -0.257 41.590 42.059 -0.353 0.000 0.966 278 L HN 0.354 nan 8.230 nan 0.000 0.454 279 G N 0.906 109.582 108.800 -0.207 0.000 2.225 279 G HA2 -0.241 3.731 3.960 0.019 0.000 0.264 279 G HA3 -0.241 3.731 3.960 0.019 0.000 0.264 279 G C -0.253 174.559 174.900 -0.147 0.000 1.060 279 G CA 0.000 45.002 45.100 -0.164 0.000 0.833 279 G HN 0.378 nan 8.290 nan 0.000 0.498 280 N N -0.478 118.113 118.700 -0.180 0.000 2.453 280 N HA 0.725 5.477 4.740 0.019 0.000 0.290 280 N C 0.476 175.930 175.510 -0.094 0.000 1.250 280 N CA 0.091 53.047 53.050 -0.158 0.000 0.815 280 N CB 1.159 39.471 38.487 -0.291 0.000 1.381 280 N HN 0.436 nan 8.380 nan 0.000 0.510 281 T N -2.474 112.054 114.554 -0.044 0.000 2.868 281 T HA 0.265 4.626 4.350 0.019 0.000 0.292 281 T C -1.825 172.860 174.700 -0.025 0.000 1.028 281 T CA -1.172 60.915 62.100 -0.022 0.000 1.059 281 T CB 1.171 70.043 68.868 0.006 0.000 0.991 281 T HN 0.155 nan 8.240 nan 0.000 0.531 282 P HA -0.105 nan 4.420 nan 0.000 0.216 282 P C 1.720 179.035 177.300 0.025 0.000 1.153 282 P CA 1.667 64.767 63.100 0.001 0.000 0.858 282 P CB -0.286 31.418 31.700 0.007 0.000 0.789 283 A N -0.695 122.142 122.820 0.028 0.000 1.865 283 A HA -0.193 4.138 4.320 0.019 0.000 0.217 283 A C 2.359 179.977 177.584 0.056 0.000 1.191 283 A CA 2.150 54.211 52.037 0.040 0.000 0.623 283 A CB -1.726 17.294 19.000 0.034 0.000 0.826 283 A HN 0.049 nan 8.150 nan 0.000 0.444 284 V N -0.265 119.688 119.914 0.064 0.000 2.427 284 V HA -0.199 3.933 4.120 0.019 0.000 0.248 284 V C 2.728 178.938 176.094 0.194 0.000 1.051 284 V CA 2.354 64.726 62.300 0.120 0.000 1.048 284 V CB -1.194 30.706 31.823 0.128 0.000 0.666 284 V HN 0.634 nan 8.190 nan 0.000 0.456 285 T N -0.362 114.251 114.554 0.099 0.000 2.708 285 T HA -0.253 4.108 4.350 0.019 0.000 0.266 285 T C 2.065 176.821 174.700 0.095 0.000 1.037 285 T CA 1.886 64.042 62.100 0.093 0.000 1.146 285 T CB -0.238 68.610 68.868 -0.033 0.000 0.865 285 T HN 0.363 nan 8.240 nan 0.000 0.435 286 R N 0.409 120.942 120.500 0.055 0.000 2.115 286 R HA -0.004 4.347 4.340 0.019 0.000 0.226 286 R C 2.680 178.982 176.300 0.003 0.000 1.100 286 R CA 1.219 57.330 56.100 0.020 0.000 0.980 286 R CB -0.516 29.835 30.300 0.084 0.000 0.875 286 R HN 0.440 nan 8.270 nan 0.000 0.445 287 G N -1.373 107.450 108.800 0.038 0.000 2.408 287 G HA2 -0.154 3.818 3.960 0.019 0.000 0.217 287 G HA3 -0.154 3.818 3.960 0.019 0.000 0.217 287 G C 1.098 175.991 174.900 -0.012 0.000 1.150 287 G CA 0.958 46.071 45.100 0.020 0.000 0.776 287 G HN 0.360 nan 8.290 nan 0.000 0.542 288 S N -2.239 113.462 115.700 0.002 0.000 2.648 288 S HA 0.279 4.760 4.470 0.019 0.000 0.270 288 S C 1.225 175.653 174.600 -0.286 0.000 1.080 288 S CA -0.451 57.665 58.200 -0.140 0.000 1.159 288 S CB 0.246 63.328 63.200 -0.196 0.000 1.091 288 S HN 0.358 nan 8.310 nan 0.000 0.605 289 Y N 1.392 121.648 120.300 -0.073 0.000 2.472 289 Y HA 0.468 5.031 4.550 0.021 0.000 0.288 289 Y C 0.653 176.486 175.900 -0.112 0.000 1.154 289 Y CA -0.188 57.867 58.100 -0.076 0.000 1.238 289 Y CB 0.193 38.615 38.460 -0.063 0.000 1.287 289 Y HN 0.048 nan 8.280 nan 0.000 0.524 290 I N 1.192 121.753 120.570 -0.016 0.000 2.436 290 I HA -0.008 4.173 4.170 0.019 0.000 0.289 290 I C -0.034 175.932 176.117 -0.251 0.000 1.083 290 I CA -0.409 60.774 61.300 -0.195 0.000 1.372 290 I CB 0.304 38.072 38.000 -0.388 0.000 1.408 290 I HN 0.213 nan 8.210 nan 0.000 0.516 291 C N 10.553 129.748 119.300 -0.175 0.000 2.638 291 C HA 0.108 4.580 4.460 0.019 0.000 0.410 291 C C -0.361 174.513 174.990 -0.194 0.000 1.404 291 C CA -1.177 57.772 59.018 -0.116 0.000 1.651 291 C CB -0.108 27.622 27.740 -0.017 0.000 2.495 291 C HN 0.655 nan 8.230 nan 0.000 0.606 292 P HA -0.074 nan 4.420 nan 0.000 0.230 292 P C 1.608 178.889 177.300 -0.033 0.000 1.158 292 P CA 1.042 64.044 63.100 -0.164 0.000 0.769 292 P CB -0.059 31.607 31.700 -0.056 0.000 0.807 293 V N 0.337 120.236 119.914 -0.025 0.000 2.317 293 V HA -0.257 3.875 4.120 0.019 0.000 0.251 293 V C 2.451 178.551 176.094 0.011 0.000 1.065 293 V CA 1.813 64.093 62.300 -0.034 0.000 1.049 293 V CB -1.138 30.628 31.823 -0.096 0.000 0.651 293 V HN 0.018 nan 8.190 nan 0.000 0.450 294 I N -1.200 119.377 120.570 0.012 0.000 2.394 294 I HA -0.155 4.026 4.170 0.019 0.000 0.251 294 I C 2.049 178.369 176.117 0.338 0.000 1.136 294 I CA 1.468 62.831 61.300 0.106 0.000 1.425 294 I CB -0.557 37.475 38.000 0.053 0.000 1.079 294 I HN 0.164 nan 8.210 nan 0.000 0.425 295 F N 0.654 120.633 119.950 0.049 0.000 2.187 295 F HA -0.098 4.440 4.527 0.018 0.000 0.295 295 F C 2.320 178.188 175.800 0.113 0.000 1.091 295 F CA 0.790 58.844 58.000 0.090 0.000 1.308 295 F CB -1.095 37.938 39.000 0.054 0.000 1.030 295 F HN 0.118 nan 8.300 nan 0.000 0.487 296 D N 0.013 120.567 120.400 0.258 0.000 2.116 296 D HA -0.160 4.491 4.640 0.019 0.000 0.193 296 D C 2.405 178.781 176.300 0.126 0.000 0.998 296 D CA 1.022 55.108 54.000 0.143 0.000 0.836 296 D CB -0.213 40.630 40.800 0.071 0.000 0.951 296 D HN 0.091 nan 8.370 nan 0.000 0.449 297 R N -0.009 120.575 120.500 0.141 0.000 2.073 297 R HA -0.139 4.212 4.340 0.019 0.000 0.234 297 R C 2.336 178.731 176.300 0.157 0.000 1.134 297 R CA 0.675 56.862 56.100 0.144 0.000 0.952 297 R CB -1.270 29.126 30.300 0.159 0.000 0.850 297 R HN 0.378 nan 8.270 nan 0.000 0.433 298 Y N 1.671 122.023 120.300 0.087 0.000 2.128 298 Y HA -0.145 4.417 4.550 0.020 0.000 0.284 298 Y C 2.157 178.066 175.900 0.015 0.000 1.154 298 Y CA 1.478 59.607 58.100 0.048 0.000 1.149 298 Y CB -0.412 38.064 38.460 0.027 0.000 0.976 298 Y HN -0.070 nan 8.280 nan 0.000 0.505 299 L N -0.160 121.079 121.223 0.026 0.000 2.275 299 L HA -0.156 4.195 4.340 0.019 0.000 0.215 299 L C 1.276 178.090 176.870 -0.093 0.000 1.119 299 L CA 1.501 56.301 54.840 -0.066 0.000 0.790 299 L CB -0.376 41.703 42.059 0.034 0.000 0.919 299 L HN 0.174 nan 8.230 nan 0.000 0.443 300 D N -0.189 120.179 120.400 -0.052 0.000 2.342 300 D HA 0.137 4.789 4.640 0.019 0.000 0.221 300 D C 1.273 177.530 176.300 -0.071 0.000 1.101 300 D CA 0.541 54.514 54.000 -0.045 0.000 0.837 300 D CB 0.239 41.039 40.800 0.000 0.000 0.938 300 D HN 0.226 nan 8.370 nan 0.000 0.508 301 G N 1.033 109.744 108.800 -0.149 0.000 2.137 301 G HA2 -0.286 3.686 3.960 0.019 0.000 0.237 301 G HA3 -0.286 3.686 3.960 0.019 0.000 0.237 301 G C 0.117 174.972 174.900 -0.075 0.000 1.002 301 G CA 0.144 45.147 45.100 -0.162 0.000 0.702 301 G HN 0.379 nan 8.290 nan 0.000 0.515 302 K N -0.386 120.014 120.400 -0.001 0.000 2.324 302 K HA 0.763 5.094 4.320 0.019 0.000 0.253 302 K C 0.271 176.983 176.600 0.186 0.000 0.932 302 K CA -0.488 55.854 56.287 0.091 0.000 0.799 302 K CB 3.010 35.606 32.500 0.161 0.000 1.154 302 K HN 0.641 nan 8.250 nan 0.000 0.425 303 V N -0.475 119.553 119.914 0.189 0.000 3.158 303 V HA 0.357 4.488 4.120 0.019 0.000 0.311 303 V C 1.233 177.470 176.094 0.239 0.000 1.181 303 V CA -1.094 61.336 62.300 0.217 0.000 1.054 303 V CB 1.012 32.939 31.823 0.174 0.000 1.085 303 V HN 0.766 nan 8.190 nan 0.000 0.446 304 L N -0.240 121.095 121.223 0.187 0.000 2.034 304 L HA -0.236 4.116 4.340 0.019 0.000 0.217 304 L C 2.371 179.352 176.870 0.184 0.000 1.077 304 L CA 2.686 57.633 54.840 0.178 0.000 0.769 304 L CB -0.488 41.632 42.059 0.101 0.000 0.890 304 L HN 0.885 nan 8.230 nan 0.000 0.435 305 D N -0.083 120.386 120.400 0.116 0.000 2.133 305 D HA -0.212 4.440 4.640 0.019 0.000 0.195 305 D C 1.670 177.994 176.300 0.040 0.000 0.997 305 D CA 1.386 55.427 54.000 0.068 0.000 0.840 305 D CB -0.354 40.469 40.800 0.039 0.000 0.947 305 D HN 0.374 nan 8.370 nan 0.000 0.452 306 D N -0.893 119.516 120.400 0.014 0.000 2.378 306 D HA -0.121 4.530 4.640 0.019 0.000 0.222 306 D C 0.706 176.803 176.300 -0.337 0.000 0.980 306 D CA 0.609 54.510 54.000 -0.165 0.000 0.907 306 D CB -0.029 40.631 40.800 -0.233 0.000 0.899 306 D HN 0.408 nan 8.370 nan 0.000 0.527 307 Y N 0.742 121.058 120.300 0.027 0.000 2.584 307 Y HA 0.206 4.767 4.550 0.019 0.000 0.254 307 Y C 0.560 176.481 175.900 0.036 0.000 1.177 307 Y CA -0.449 57.669 58.100 0.030 0.000 1.216 307 Y CB 0.308 38.789 38.460 0.036 0.000 1.172 307 Y HN -0.206 nan 8.280 nan 0.000 0.529 308 E N 2.791 123.056 120.200 0.108 0.000 2.398 308 E HA 0.045 4.406 4.350 0.019 0.000 0.263 308 E C -2.186 174.454 176.600 0.066 0.000 1.046 308 E CA -1.846 54.605 56.400 0.085 0.000 0.908 308 E CB 0.216 29.948 29.700 0.055 0.000 0.963 308 E HN 0.027 nan 8.360 nan 0.000 0.431 309 P HA -0.038 nan 4.420 nan 0.000 0.267 309 P C -0.334 176.986 177.300 0.034 0.000 1.200 309 P CA 0.362 63.495 63.100 0.055 0.000 0.772 309 P CB 0.655 32.387 31.700 0.054 0.000 0.855 310 R N -0.010 120.507 120.500 0.027 0.000 2.437 310 R HA 0.167 4.518 4.340 0.019 0.000 0.257 310 R C 0.580 176.890 176.300 0.016 0.000 0.927 310 R CA 0.254 56.363 56.100 0.015 0.000 1.078 310 R CB 0.425 30.728 30.300 0.006 0.000 1.161 310 R HN 0.630 nan 8.270 nan 0.000 0.529 311 T N -3.340 111.227 114.554 0.022 0.000 2.864 311 T HA 0.254 4.616 4.350 0.019 0.000 0.299 311 T C 0.715 175.429 174.700 0.023 0.000 1.166 311 T CA -0.870 61.242 62.100 0.020 0.000 1.007 311 T CB 2.526 71.405 68.868 0.020 0.000 1.219 311 T HN -0.292 nan 8.240 nan 0.000 0.506 312 E N 0.474 120.686 120.200 0.020 0.000 2.058 312 E HA -0.185 4.177 4.350 0.019 0.000 0.194 312 E C 2.076 178.690 176.600 0.023 0.000 0.997 312 E CA 1.255 57.668 56.400 0.021 0.000 0.801 312 E CB -0.206 29.504 29.700 0.017 0.000 0.746 312 E HN 0.704 nan 8.360 nan 0.000 0.450 313 R N 0.595 121.109 120.500 0.023 0.000 2.096 313 R HA -0.199 4.152 4.340 0.019 0.000 0.240 313 R C 2.346 178.664 176.300 0.030 0.000 1.139 313 R CA 1.992 58.107 56.100 0.025 0.000 0.952 313 R CB -0.138 30.176 30.300 0.024 0.000 0.854 313 R HN 0.219 nan 8.270 nan 0.000 0.436 314 Q N -0.358 119.463 119.800 0.034 0.000 2.124 314 Q HA -0.216 4.135 4.340 0.019 0.000 0.202 314 Q C 1.951 177.978 176.000 0.044 0.000 0.977 314 Q CA 1.791 57.620 55.803 0.043 0.000 0.850 314 Q CB -0.042 28.724 28.738 0.046 0.000 0.901 314 Q HN 0.302 nan 8.270 nan 0.000 0.429 315 E N 0.605 120.828 120.200 0.038 0.000 2.152 315 E HA -0.106 4.255 4.350 0.019 0.000 0.192 315 E C 1.680 178.300 176.600 0.034 0.000 0.983 315 E CA 1.220 57.643 56.400 0.038 0.000 0.818 315 E CB -0.178 29.542 29.700 0.033 0.000 0.758 315 E HN 0.321 nan 8.360 nan 0.000 0.467 316 A N 1.037 123.875 122.820 0.029 0.000 1.930 316 A HA -0.144 4.187 4.320 0.019 0.000 0.217 316 A C 1.933 179.532 177.584 0.025 0.000 1.175 316 A CA 1.461 53.513 52.037 0.025 0.000 0.627 316 A CB -0.512 18.502 19.000 0.022 0.000 0.815 316 A HN 0.222 nan 8.150 nan 0.000 0.443 317 E N -0.157 120.061 120.200 0.030 0.000 2.333 317 E HA -0.090 4.271 4.350 0.019 0.000 0.198 317 E C 1.124 177.740 176.600 0.027 0.000 1.007 317 E CA 0.739 57.157 56.400 0.030 0.000 0.845 317 E CB -0.169 29.555 29.700 0.040 0.000 0.766 317 E HN 0.684 nan 8.360 nan 0.000 0.507 318 L N 0.827 122.069 121.223 0.032 0.000 2.769 318 L HA 0.185 4.536 4.340 0.019 0.000 0.240 318 L C 0.555 177.439 176.870 0.023 0.000 1.163 318 L CA -0.440 54.421 54.840 0.034 0.000 0.962 318 L CB 0.197 42.289 42.059 0.055 0.000 1.258 318 L HN -0.147 nan 8.230 nan 0.000 0.513 319 E N 1.244 121.452 120.200 0.015 0.000 2.529 319 E HA 0.177 4.538 4.350 0.019 0.000 0.259 319 E C 1.279 177.877 176.600 -0.002 0.000 0.966 319 E CA 1.314 57.719 56.400 0.010 0.000 0.937 319 E CB 0.370 30.074 29.700 0.007 0.000 0.923 319 E HN 0.352 nan 8.360 nan 0.000 0.468 320 G N 3.372 112.175 108.800 0.004 0.000 2.195 320 G HA2 -0.256 3.716 3.960 0.019 0.000 0.246 320 G HA3 -0.256 3.716 3.960 0.019 0.000 0.246 320 G C 0.056 174.959 174.900 0.005 0.000 0.984 320 G CA 0.211 45.308 45.100 -0.005 0.000 0.633 320 G HN 0.452 nan 8.290 nan 0.000 0.525 321 L N 1.756 122.991 121.223 0.020 0.000 2.360 321 L HA 0.615 4.967 4.340 0.019 0.000 0.271 321 L C 1.513 178.430 176.870 0.078 0.000 1.057 321 L CA -0.386 54.487 54.840 0.055 0.000 0.803 321 L CB 1.467 43.565 42.059 0.065 0.000 1.207 321 L HN 0.364 nan 8.230 nan 0.000 0.445 322 T N -1.782 112.837 114.554 0.109 0.000 2.766 322 T HA 0.116 4.477 4.350 0.019 0.000 0.295 322 T C 1.117 175.877 174.700 0.100 0.000 1.024 322 T CA -0.312 61.847 62.100 0.098 0.000 1.018 322 T CB 1.036 69.968 68.868 0.107 0.000 1.002 322 T HN 0.674 nan 8.240 nan 0.000 0.532 323 R N 0.304 120.852 120.500 0.081 0.000 2.096 323 R HA -0.124 4.227 4.340 0.019 0.000 0.240 323 R C 2.598 178.953 176.300 0.092 0.000 1.139 323 R CA 2.062 58.208 56.100 0.078 0.000 0.952 323 R CB -0.779 29.557 30.300 0.060 0.000 0.854 323 R HN 0.738 nan 8.270 nan 0.000 0.436 324 S N 0.344 116.098 115.700 0.090 0.000 2.368 324 S HA -0.131 4.350 4.470 0.019 0.000 0.224 324 S C 1.648 176.319 174.600 0.119 0.000 1.029 324 S CA 1.426 59.677 58.200 0.085 0.000 0.988 324 S CB -0.155 63.082 63.200 0.063 0.000 0.838 324 S HN 0.435 nan 8.310 nan 0.000 0.462 325 E N 0.628 120.941 120.200 0.189 0.000 2.051 325 E HA -0.099 4.262 4.350 0.019 0.000 0.192 325 E C 2.358 179.151 176.600 0.321 0.000 0.991 325 E CA 0.983 57.596 56.400 0.355 0.000 0.799 325 E CB -0.412 29.532 29.700 0.406 0.000 0.748 325 E HN 0.554 nan 8.360 nan 0.000 0.449 326 G N 0.857 109.779 108.800 0.203 0.000 2.402 326 G HA2 -0.239 3.732 3.960 0.019 0.000 0.216 326 G HA3 -0.239 3.732 3.960 0.019 0.000 0.216 326 G C 1.661 176.656 174.900 0.158 0.000 1.162 326 G CA 0.802 45.999 45.100 0.162 0.000 0.777 326 G HN 0.348 nan 8.290 nan 0.000 0.539 327 A N 0.415 123.321 122.820 0.144 0.000 1.902 327 A HA 0.075 4.406 4.320 0.019 0.000 0.217 327 A C 2.338 179.994 177.584 0.120 0.000 1.181 327 A CA 1.644 53.768 52.037 0.146 0.000 0.623 327 A CB -0.424 18.655 19.000 0.132 0.000 0.818 327 A HN 0.436 nan 8.150 nan 0.000 0.443 328 L N 0.012 121.293 121.223 0.097 0.000 2.046 328 L HA -0.129 4.222 4.340 0.019 0.000 0.208 328 L C 2.256 179.198 176.870 0.120 0.000 1.077 328 L CA 2.598 57.457 54.840 0.031 0.000 0.747 328 L CB -0.590 41.390 42.059 -0.131 0.000 0.896 328 L HN 0.447 nan 8.230 nan 0.000 0.432 329 K N -0.529 120.030 120.400 0.265 0.000 2.032 329 K HA -0.153 4.178 4.320 0.019 0.000 0.209 329 K C 1.089 177.771 176.600 0.137 0.000 1.048 329 K CA 0.871 57.314 56.287 0.260 0.000 0.927 329 K CB 0.010 32.645 32.500 0.226 0.000 0.712 329 K HN 0.304 nan 8.250 nan 0.000 0.441 333 E N 1.122 121.336 120.200 0.022 0.000 2.204 333 E HA -0.174 4.187 4.350 0.019 0.000 0.195 333 E C 1.853 178.415 176.600 -0.064 0.000 0.990 333 E CA 1.536 57.971 56.400 0.058 0.000 0.821 333 E CB 0.046 29.806 29.700 0.100 0.000 0.750 333 E HN 0.531 nan 8.360 nan 0.000 0.477 334 S N 0.629 116.252 115.700 -0.129 0.000 2.500 334 S HA -0.159 4.322 4.470 0.019 0.000 0.239 334 S C 1.733 176.194 174.600 -0.232 0.000 0.989 334 S CA 0.998 59.141 58.200 -0.096 0.000 0.951 334 S CB 0.064 63.270 63.200 0.010 0.000 0.759 334 S HN 0.102 nan 8.310 nan 0.000 0.523 335 E N 1.388 121.289 120.200 -0.498 0.000 2.358 335 E HA 0.115 4.476 4.350 0.019 0.000 0.195 335 E C 0.727 176.916 176.600 -0.686 0.000 1.010 335 E CA 0.080 55.987 56.400 -0.821 0.000 0.856 335 E CB 0.039 28.732 29.700 -1.678 0.000 0.795 335 E HN 0.570 nan 8.360 nan 0.000 0.504 336 R N 0.201 120.473 120.500 -0.381 0.000 2.694 336 R HA 0.186 4.537 4.340 0.019 0.000 0.268 336 R C 0.218 176.518 176.300 0.001 0.000 1.061 336 R CA 0.281 56.378 56.100 -0.005 0.000 1.133 336 R CB 0.724 31.102 30.300 0.130 0.000 1.020 336 R HN 0.031 nan 8.270 nan 0.000 0.475 337 T N 0.000 114.594 114.554 0.066 0.000 3.816 337 T HA 0.000 4.361 4.350 0.019 0.000 0.228 337 T CA 0.000 62.127 62.100 0.046 0.000 1.349 337 T CB 0.000 68.901 68.868 0.055 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658