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 1ein_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.704 176.600 0.173 0.000 1.382 1 E CA 0.000 56.480 56.400 0.134 0.000 0.976 1 E CB 0.000 29.794 29.700 0.157 0.000 0.812 2 V N 1.316 121.314 119.914 0.139 0.000 3.023 2 V HA 0.190 4.311 4.120 0.000 0.000 0.294 2 V C -0.232 175.901 176.094 0.065 0.000 1.324 2 V CA -0.584 61.796 62.300 0.133 0.000 0.979 2 V CB 2.165 34.099 31.823 0.187 0.000 1.093 2 V HN 0.337 nan 8.190 nan 0.000 0.434 3 S N 3.310 119.029 115.700 0.031 0.000 2.568 3 S HA 0.094 4.565 4.470 0.000 0.000 0.282 3 S C 0.913 175.514 174.600 0.002 0.000 1.338 3 S CA 0.636 58.839 58.200 0.006 0.000 1.045 3 S CB 1.306 64.504 63.200 -0.003 0.000 0.873 3 S HN 0.869 nan 8.310 nan 0.000 0.516 4 Q N 1.840 121.636 119.800 -0.006 0.000 2.135 4 Q HA -0.147 4.194 4.340 0.000 0.000 0.204 4 Q C 1.122 177.133 176.000 0.019 0.000 0.981 4 Q CA 2.499 58.304 55.803 0.003 0.000 0.856 4 Q CB -0.612 28.105 28.738 -0.035 0.000 0.902 4 Q HN 0.935 nan 8.270 nan 0.000 0.425 5 D N -0.320 120.065 120.400 -0.025 0.000 2.084 5 D HA -0.169 4.471 4.640 0.000 0.000 0.194 5 D C 1.720 177.943 176.300 -0.127 0.000 0.990 5 D CA 1.425 55.391 54.000 -0.057 0.000 0.826 5 D CB -0.169 40.605 40.800 -0.044 0.000 0.971 5 D HN 0.214 nan 8.370 nan 0.000 0.453 6 L N -0.196 120.914 121.223 -0.188 0.000 2.012 6 L HA -0.193 4.148 4.340 0.000 0.000 0.210 6 L C 2.219 178.726 176.870 -0.606 0.000 1.073 6 L CA 1.100 55.666 54.840 -0.457 0.000 0.748 6 L CB -0.351 41.369 42.059 -0.565 0.000 0.891 6 L HN 0.129 nan 8.230 nan 0.000 0.431 7 F N 1.336 121.023 119.950 -0.438 0.000 2.091 7 F HA -0.310 4.217 4.527 0.000 0.000 0.299 7 F C 2.329 177.961 175.800 -0.280 0.000 1.103 7 F CA 1.985 59.816 58.000 -0.282 0.000 1.228 7 F CB -0.269 38.666 39.000 -0.108 0.000 0.984 7 F HN 0.187 nan 8.300 nan 0.000 0.477 8 N N 0.439 119.086 118.700 -0.088 0.000 2.104 8 N HA -0.195 4.545 4.740 0.000 0.000 0.190 8 N C 1.815 177.095 175.510 -0.384 0.000 1.024 8 N CA 1.708 54.641 53.050 -0.194 0.000 0.853 8 N CB -0.665 37.762 38.487 -0.100 0.000 1.008 8 N HN 0.535 nan 8.380 nan 0.000 0.424 9 Q N -0.438 119.144 119.800 -0.363 0.000 2.016 9 Q HA -0.051 4.290 4.340 0.000 0.000 0.200 9 Q C 1.695 177.467 176.000 -0.381 0.000 0.978 9 Q CA 0.883 56.435 55.803 -0.417 0.000 0.833 9 Q CB -0.224 28.375 28.738 -0.231 0.000 0.895 9 Q HN 0.252 nan 8.270 nan 0.000 0.427 10 F N 1.331 121.005 119.950 -0.459 0.000 2.115 10 F HA -0.275 4.253 4.527 0.001 0.000 0.300 10 F C 2.060 177.355 175.800 -0.842 0.000 1.092 10 F CA 1.492 59.253 58.000 -0.397 0.000 1.245 10 F CB -1.174 37.657 39.000 -0.281 0.000 0.995 10 F HN 0.208 nan 8.300 nan 0.000 0.481 11 N N 0.013 118.083 118.700 -1.049 0.000 2.080 11 N HA -0.171 4.570 4.740 0.000 0.000 0.189 11 N C 1.852 176.974 175.510 -0.647 0.000 1.036 11 N CA 0.861 53.238 53.050 -1.122 0.000 0.846 11 N CB -0.219 37.706 38.487 -0.937 0.000 1.015 11 N HN 0.103 nan 8.380 nan 0.000 0.423 12 L N -0.026 120.843 121.223 -0.591 0.000 2.012 12 L HA -0.056 4.285 4.340 0.000 0.000 0.210 12 L C 1.431 178.024 176.870 -0.461 0.000 1.073 12 L CA 1.733 56.231 54.840 -0.569 0.000 0.748 12 L CB -0.860 40.766 42.059 -0.721 0.000 0.891 12 L HN 0.260 nan 8.230 nan 0.000 0.431 13 F N -0.674 119.163 119.950 -0.189 0.000 2.407 13 F HA -0.010 4.517 4.527 0.000 0.000 0.299 13 F C 2.400 178.149 175.800 -0.085 0.000 1.097 13 F CA 0.504 58.476 58.000 -0.048 0.000 1.422 13 F CB -0.647 38.209 39.000 -0.241 0.000 1.067 13 F HN 0.209 nan 8.300 nan 0.000 0.539 14 A N 0.111 122.754 122.820 -0.295 0.000 1.902 14 A HA -0.230 4.090 4.320 0.000 0.000 0.217 14 A C 2.134 179.501 177.584 -0.360 0.000 1.181 14 A CA 1.534 53.104 52.037 -0.777 0.000 0.623 14 A CB -0.681 17.912 19.000 -0.679 0.000 0.818 14 A HN 0.402 nan 8.150 nan 0.000 0.443 15 Q N -1.863 117.771 119.800 -0.276 0.000 2.119 15 Q HA -0.180 4.161 4.340 0.000 0.000 0.201 15 Q C 1.901 177.827 176.000 -0.124 0.000 0.972 15 Q CA 1.667 57.335 55.803 -0.226 0.000 0.847 15 Q CB -0.298 28.260 28.738 -0.300 0.000 0.903 15 Q HN 0.810 nan 8.270 nan 0.000 0.433 16 Y N 0.456 120.737 120.300 -0.032 0.000 2.224 16 Y HA -0.210 4.341 4.550 0.000 0.000 0.289 16 Y C 2.658 178.592 175.900 0.057 0.000 1.146 16 Y CA 1.325 59.486 58.100 0.101 0.000 1.182 16 Y CB -0.107 38.460 38.460 0.179 0.000 0.983 16 Y HN 0.034 nan 8.280 nan 0.000 0.524 17 S N -0.280 115.524 115.700 0.174 0.000 2.348 17 S HA -0.251 4.220 4.470 0.000 0.000 0.221 17 S C 2.358 177.041 174.600 0.140 0.000 1.033 17 S CA 1.136 59.406 58.200 0.116 0.000 1.010 17 S CB -0.762 62.508 63.200 0.116 0.000 0.891 17 S HN 0.526 nan 8.310 nan 0.000 0.442 18 A N 1.589 124.456 122.820 0.078 0.000 1.902 18 A HA 0.077 4.397 4.320 0.000 0.000 0.217 18 A C 2.343 180.047 177.584 0.199 0.000 1.181 18 A CA 1.735 53.842 52.037 0.115 0.000 0.623 18 A CB -1.099 17.858 19.000 -0.072 0.000 0.818 18 A HN 0.527 nan 8.150 nan 0.000 0.443 19 A N -0.233 122.682 122.820 0.159 0.000 2.024 19 A HA 0.143 4.463 4.320 0.000 0.000 0.220 19 A C 2.388 180.202 177.584 0.383 0.000 1.164 19 A CA 1.925 54.103 52.037 0.235 0.000 0.643 19 A CB -0.818 18.321 19.000 0.231 0.000 0.806 19 A HN 1.072 nan 8.150 nan 0.000 0.451 20 A N -1.522 121.468 122.820 0.284 0.000 2.015 20 A HA -0.033 4.287 4.320 0.000 0.000 0.219 20 A C 1.949 179.558 177.584 0.041 0.000 1.163 20 A CA 1.313 53.408 52.037 0.098 0.000 0.646 20 A CB -0.705 18.133 19.000 -0.271 0.000 0.806 20 A HN 0.598 nan 8.150 nan 0.000 0.448 21 Y N -0.325 120.031 120.300 0.094 0.000 2.439 21 Y HA -0.070 4.480 4.550 0.000 0.000 0.292 21 Y C 1.427 177.369 175.900 0.070 0.000 1.130 21 Y CA -0.246 57.900 58.100 0.078 0.000 1.254 21 Y CB -0.824 37.675 38.460 0.065 0.000 1.000 21 Y HN 0.204 nan 8.280 nan 0.000 0.554 22 c N 1.220 119.958 118.600 0.230 0.000 2.634 22 c HA 0.103 4.673 4.570 0.000 0.000 0.418 22 c C 2.282 176.435 174.090 0.104 0.000 1.373 22 c CA 0.117 56.531 56.329 0.143 0.000 1.756 22 c CB 0.123 42.701 42.510 0.114 0.000 2.589 22 c HN 0.764 nan 8.230 nan 0.000 0.602 23 G N 3.311 112.154 108.800 0.072 0.000 2.459 23 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 23 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 23 G C 1.619 176.520 174.900 0.001 0.000 1.183 23 G CA 0.984 46.107 45.100 0.038 0.000 0.776 23 G HN 0.912 nan 8.290 nan 0.000 0.552 24 K N 0.218 120.614 120.400 -0.007 0.000 2.218 24 K HA -0.110 4.211 4.320 0.000 0.000 0.205 24 K C 1.453 177.987 176.600 -0.111 0.000 1.046 24 K CA 1.520 57.778 56.287 -0.049 0.000 0.933 24 K CB -0.280 32.205 32.500 -0.027 0.000 0.728 24 K HN 0.132 nan 8.250 nan 0.000 0.454 25 N N 1.016 119.691 118.700 -0.042 0.000 2.449 25 N HA -0.007 4.733 4.740 0.000 0.000 0.191 25 N C -0.110 175.335 175.510 -0.108 0.000 1.161 25 N CA 0.511 53.533 53.050 -0.047 0.000 0.863 25 N CB 0.129 38.757 38.487 0.235 0.000 0.980 25 N HN 0.497 nan 8.380 nan 0.000 0.458 26 N N -0.187 118.431 118.700 -0.137 0.000 2.184 26 N HA 0.004 4.744 4.740 0.000 0.000 0.206 26 N C -0.458 174.936 175.510 -0.193 0.000 1.151 26 N CA 0.064 53.026 53.050 -0.146 0.000 0.878 26 N CB 0.628 39.060 38.487 -0.092 0.000 1.014 26 N HN 0.164 nan 8.380 nan 0.000 0.512 27 D N -0.209 120.053 120.400 -0.230 0.000 2.602 27 D HA 0.126 4.767 4.640 0.000 0.000 0.265 27 D C -0.042 176.095 176.300 -0.272 0.000 1.454 27 D CA -0.365 53.517 54.000 -0.197 0.000 0.795 27 D CB -0.513 40.218 40.800 -0.115 0.000 1.140 27 D HN -0.002 nan 8.370 nan 0.000 0.486 28 A N 1.392 123.919 122.820 -0.490 0.000 2.462 28 A HA 0.502 4.823 4.320 0.000 0.000 0.243 28 A C -2.330 175.000 177.584 -0.423 0.000 1.076 28 A CA -0.722 50.948 52.037 -0.610 0.000 0.773 28 A CB -0.145 18.023 19.000 -1.386 0.000 1.010 28 A HN 0.038 nan 8.150 nan 0.000 0.493 29 P HA 0.309 nan 4.420 nan 0.000 0.271 29 P C -0.225 177.063 177.300 -0.020 0.000 1.216 29 P CA 0.128 63.173 63.100 -0.092 0.000 0.771 29 P CB 0.726 32.399 31.700 -0.044 0.000 0.864 30 A N 3.055 125.908 122.820 0.054 0.000 2.548 30 A HA 0.405 4.725 4.320 0.000 0.000 0.247 30 A C 1.537 179.197 177.584 0.126 0.000 1.067 30 A CA 0.984 53.105 52.037 0.140 0.000 0.757 30 A CB -1.395 17.692 19.000 0.146 0.000 0.996 30 A HN 0.869 nan 8.150 nan 0.000 0.504 31 G N 1.699 110.595 108.800 0.162 0.000 2.238 31 G HA2 -0.175 3.786 3.960 0.000 0.000 0.217 31 G HA3 -0.175 3.786 3.960 0.000 0.000 0.217 31 G C 0.668 175.639 174.900 0.118 0.000 0.996 31 G CA 0.784 45.953 45.100 0.114 0.000 0.632 31 G HN 1.918 nan 8.290 nan 0.000 0.503 32 T N -0.252 114.405 114.554 0.173 0.000 2.732 32 T HA 0.557 4.907 4.350 0.000 0.000 0.287 32 T C 0.040 174.873 174.700 0.221 0.000 0.993 32 T CA 0.148 62.351 62.100 0.172 0.000 0.966 32 T CB 1.126 70.073 68.868 0.132 0.000 1.047 32 T HN 0.236 nan 8.240 nan 0.000 0.527 33 N N 0.367 119.146 118.700 0.133 0.000 2.419 33 N HA 0.449 5.189 4.740 0.000 0.000 0.277 33 N C -0.801 174.668 175.510 -0.068 0.000 1.006 33 N CA -0.783 52.256 53.050 -0.019 0.000 0.923 33 N CB 0.343 38.809 38.487 -0.036 0.000 1.140 33 N HN 0.454 nan 8.380 nan 0.000 0.488 34 I N 1.490 121.773 120.570 -0.477 0.000 2.826 34 I HA 0.002 4.173 4.170 0.000 0.000 0.295 34 I C 0.951 176.941 176.117 -0.212 0.000 1.213 34 I CA 0.473 61.451 61.300 -0.537 0.000 1.436 34 I CB -0.989 36.562 38.000 -0.748 0.000 1.348 34 I HN 0.648 nan 8.210 nan 0.000 0.570 35 T N 2.811 117.309 114.554 -0.094 0.000 2.868 35 T HA 0.718 5.068 4.350 0.000 0.000 0.306 35 T C -0.981 173.697 174.700 -0.037 0.000 1.224 35 T CA -0.812 61.248 62.100 -0.067 0.000 1.012 35 T CB 1.395 70.248 68.868 -0.025 0.000 1.221 35 T HN 0.520 nan 8.240 nan 0.000 0.499 36 c N 2.126 120.701 118.600 -0.043 0.000 2.626 36 c HA 0.844 5.415 4.570 0.000 0.000 0.310 36 c C 0.981 175.061 174.090 -0.017 0.000 1.191 36 c CA -0.677 55.641 56.329 -0.020 0.000 1.517 36 c CB 1.418 43.907 42.510 -0.034 0.000 2.102 36 c HN 1.221 nan 8.230 nan 0.000 0.479 37 T N 0.646 115.199 114.554 -0.001 0.000 2.860 37 T HA 0.537 4.887 4.350 0.000 0.000 0.299 37 T C 0.807 175.501 174.700 -0.010 0.000 1.045 37 T CA 0.918 63.016 62.100 -0.004 0.000 1.071 37 T CB 0.613 69.483 68.868 0.004 0.000 0.985 37 T HN 2.221 nan 8.240 nan 0.000 0.537 38 G N 1.971 110.765 108.800 -0.010 0.000 2.564 38 G HA2 -0.294 3.667 3.960 0.000 0.000 0.273 38 G HA3 -0.294 3.667 3.960 0.000 0.000 0.273 38 G C 0.137 175.023 174.900 -0.022 0.000 1.242 38 G CA 0.215 45.308 45.100 -0.012 0.000 0.951 38 G HN 1.034 nan 8.290 nan 0.000 0.564 39 N N 1.235 119.920 118.700 -0.024 0.000 2.635 39 N HA 0.427 5.167 4.740 0.000 0.000 0.307 39 N C 1.644 177.118 175.510 -0.059 0.000 1.433 39 N CA 0.463 53.489 53.050 -0.041 0.000 0.973 39 N CB 0.157 38.623 38.487 -0.034 0.000 1.304 39 N HN 0.777 nan 8.380 nan 0.000 0.507 40 A N -0.006 122.779 122.820 -0.057 0.000 1.972 40 A HA -0.112 4.209 4.320 0.000 0.000 0.219 40 A C 1.294 178.813 177.584 -0.108 0.000 1.169 40 A CA 0.968 52.961 52.037 -0.073 0.000 0.635 40 A CB -0.282 18.693 19.000 -0.041 0.000 0.810 40 A HN 0.597 nan 8.150 nan 0.000 0.446 41 c N -4.149 114.381 118.600 -0.117 0.000 3.432 41 c HA 0.518 5.088 4.570 0.000 0.000 0.242 41 c C -1.579 172.404 174.090 -0.180 0.000 1.152 41 c CA -1.184 55.041 56.329 -0.172 0.000 1.242 41 c CB 0.606 43.002 42.510 -0.189 0.000 1.802 41 c HN 0.276 nan 8.230 nan 0.000 0.577 42 P HA -0.103 nan 4.420 nan 0.000 0.216 42 P C 1.499 178.701 177.300 -0.164 0.000 1.153 42 P CA 1.843 64.861 63.100 -0.137 0.000 0.844 42 P CB 0.351 31.987 31.700 -0.107 0.000 0.787 43 E N 0.006 120.087 120.200 -0.199 0.000 2.077 43 E HA -0.079 4.272 4.350 0.000 0.000 0.193 43 E C 2.234 178.675 176.600 -0.264 0.000 0.989 43 E CA 0.827 57.096 56.400 -0.219 0.000 0.800 43 E CB -1.091 28.456 29.700 -0.254 0.000 0.746 43 E HN 0.118 nan 8.360 nan 0.000 0.452 44 V N 1.502 121.200 119.914 -0.361 0.000 2.427 44 V HA -0.220 3.901 4.120 0.000 0.000 0.248 44 V C 2.140 178.052 176.094 -0.305 0.000 1.051 44 V CA 1.713 63.728 62.300 -0.475 0.000 1.048 44 V CB -0.462 30.916 31.823 -0.741 0.000 0.666 44 V HN 0.231 nan 8.190 nan 0.000 0.456 45 E N 0.043 120.102 120.200 -0.235 0.000 2.106 45 E HA -0.222 4.129 4.350 0.000 0.000 0.192 45 E C 2.302 178.821 176.600 -0.135 0.000 0.984 45 E CA 1.077 57.377 56.400 -0.167 0.000 0.806 45 E CB -0.141 29.479 29.700 -0.132 0.000 0.750 45 E HN 0.526 nan 8.360 nan 0.000 0.458 46 K N 1.323 121.641 120.400 -0.136 0.000 2.057 46 K HA -0.085 4.235 4.320 0.000 0.000 0.207 46 K C 0.974 177.511 176.600 -0.104 0.000 1.049 46 K CA 0.819 57.041 56.287 -0.109 0.000 0.931 46 K CB -0.110 32.324 32.500 -0.110 0.000 0.714 46 K HN 0.034 nan 8.250 nan 0.000 0.440 47 A N 1.755 124.501 122.820 -0.123 0.000 2.433 47 A HA -0.083 4.238 4.320 0.000 0.000 0.250 47 A C 0.017 177.552 177.584 -0.082 0.000 1.113 47 A CA 0.364 52.342 52.037 -0.099 0.000 0.794 47 A CB 0.054 18.995 19.000 -0.099 0.000 1.067 47 A HN 0.479 nan 8.150 nan 0.000 0.510 48 D N 0.220 120.585 120.400 -0.059 0.000 2.564 48 D HA 0.458 5.099 4.640 0.000 0.000 0.226 48 D C -0.402 175.872 176.300 -0.043 0.000 1.149 48 D CA 0.297 54.269 54.000 -0.046 0.000 0.994 48 D CB -0.247 40.538 40.800 -0.025 0.000 1.029 48 D HN 0.654 nan 8.370 nan 0.000 0.517 49 A N 2.455 125.230 122.820 -0.075 0.000 2.304 49 A HA 0.664 4.984 4.320 0.000 0.000 0.314 49 A C 0.155 177.635 177.584 -0.172 0.000 1.187 49 A CA -0.612 51.377 52.037 -0.080 0.000 0.810 49 A CB 1.034 20.008 19.000 -0.043 0.000 1.183 49 A HN 0.420 nan 8.150 nan 0.000 0.487 50 T N -0.900 113.563 114.554 -0.151 0.000 2.916 50 T HA 0.721 5.071 4.350 0.000 0.000 0.292 50 T C -0.499 174.074 174.700 -0.211 0.000 1.055 50 T CA -0.593 61.402 62.100 -0.175 0.000 1.009 50 T CB 0.735 69.587 68.868 -0.025 0.000 1.118 50 T HN 0.230 nan 8.240 nan 0.000 0.497 51 F N 1.773 121.696 119.950 -0.044 0.000 2.495 51 F HA 0.304 4.832 4.527 0.001 0.000 0.365 51 F C 1.087 176.925 175.800 0.064 0.000 1.090 51 F CA -0.934 57.054 58.000 -0.019 0.000 1.235 51 F CB 0.579 39.544 39.000 -0.058 0.000 1.119 51 F HN 0.339 nan 8.300 nan 0.000 0.562 52 L N 3.445 124.842 121.223 0.291 0.000 2.200 52 L HA 0.094 4.434 4.340 0.000 0.000 0.200 52 L C -0.541 176.548 176.870 0.365 0.000 1.072 52 L CA 0.891 55.890 54.840 0.265 0.000 0.787 52 L CB -0.665 41.529 42.059 0.226 0.000 0.957 52 L HN 0.570 nan 8.230 nan 0.000 0.459 53 Y N -1.036 119.423 120.300 0.264 0.000 2.401 53 Y HA 0.512 5.063 4.550 0.001 0.000 0.330 53 Y C -0.717 175.402 175.900 0.365 0.000 1.071 53 Y CA -1.211 57.049 58.100 0.266 0.000 1.049 53 Y CB 1.617 40.222 38.460 0.241 0.000 1.239 53 Y HN -0.206 nan 8.280 nan 0.000 0.437 54 S N 6.766 122.372 115.700 -0.158 0.000 2.454 54 S HA 0.806 5.277 4.470 0.000 0.000 0.306 54 S C -1.447 172.883 174.600 -0.451 0.000 1.100 54 S CA -0.424 57.629 58.200 -0.244 0.000 1.087 54 S CB 0.072 63.080 63.200 -0.321 0.000 1.019 54 S HN 0.491 nan 8.310 nan 0.000 0.480 55 F N 1.806 121.519 119.950 -0.394 0.000 2.581 55 F HA 0.813 5.340 4.527 0.000 0.000 0.311 55 F C -0.673 175.068 175.800 -0.099 0.000 1.113 55 F CA -0.963 56.845 58.000 -0.319 0.000 0.935 55 F CB 1.156 39.960 39.000 -0.327 0.000 1.232 55 F HN 0.533 nan 8.300 nan 0.000 0.445 56 E N 1.117 121.354 120.200 0.062 0.000 2.383 56 E HA 0.379 4.729 4.350 0.000 0.000 0.275 56 E C -1.321 175.352 176.600 0.122 0.000 0.918 56 E CA -1.084 55.347 56.400 0.053 0.000 0.764 56 E CB 1.874 31.569 29.700 -0.008 0.000 1.252 56 E HN 0.719 nan 8.360 nan 0.000 0.449 57 D N 0.776 121.252 120.400 0.126 0.000 2.697 57 D HA -0.154 4.487 4.640 0.000 0.000 0.235 57 D C -1.252 175.130 176.300 0.136 0.000 1.167 57 D CA 1.115 55.187 54.000 0.120 0.000 0.656 57 D CB -0.968 39.883 40.800 0.085 0.000 1.025 57 D HN 0.440 nan 8.370 nan 0.000 0.419 58 S N -0.697 115.115 115.700 0.186 0.000 2.718 58 S HA 0.852 5.322 4.470 0.000 0.000 0.300 58 S C 1.147 175.818 174.600 0.118 0.000 1.117 58 S CA -0.312 57.982 58.200 0.157 0.000 1.002 58 S CB 1.578 64.894 63.200 0.193 0.000 1.092 58 S HN 0.888 nan 8.310 nan 0.000 0.542 59 G N 0.497 109.338 108.800 0.067 0.000 2.582 59 G HA2 -0.220 3.740 3.960 0.000 0.000 0.300 59 G HA3 -0.220 3.740 3.960 0.000 0.000 0.300 59 G C -0.000 174.930 174.900 0.051 0.000 1.300 59 G CA 0.145 45.267 45.100 0.037 0.000 0.959 59 G HN 1.739 nan 8.290 nan 0.000 0.548 60 V N -2.490 117.453 119.914 0.048 0.000 2.483 60 V HA 0.815 4.935 4.120 0.000 0.000 0.295 60 V C 1.221 177.365 176.094 0.083 0.000 1.035 60 V CA 0.746 63.079 62.300 0.055 0.000 0.896 60 V CB 0.758 32.601 31.823 0.033 0.000 0.986 60 V HN 3.029 nan 8.190 nan 0.000 0.447 61 G N 2.930 111.785 108.800 0.092 0.000 2.134 61 G HA2 -0.187 3.773 3.960 0.000 0.000 0.209 61 G HA3 -0.187 3.773 3.960 0.000 0.000 0.209 61 G C 0.176 175.159 174.900 0.138 0.000 0.993 61 G CA 0.553 45.723 45.100 0.117 0.000 0.669 61 G HN 2.103 nan 8.290 nan 0.000 0.519 62 D N -1.291 119.186 120.400 0.129 0.000 2.812 62 D HA -0.136 4.505 4.640 0.000 0.000 0.237 62 D C 0.522 176.927 176.300 0.174 0.000 1.162 62 D CA 1.060 55.144 54.000 0.140 0.000 0.740 62 D CB -1.258 39.621 40.800 0.132 0.000 1.000 62 D HN 1.185 nan 8.370 nan 0.000 0.416 63 V N 1.645 121.686 119.914 0.212 0.000 2.470 63 V HA 0.436 4.556 4.120 0.000 0.000 0.276 63 V C 1.117 177.463 176.094 0.419 0.000 1.040 63 V CA 0.332 62.822 62.300 0.317 0.000 1.008 63 V CB 1.389 33.414 31.823 0.337 0.000 0.990 63 V HN 0.420 nan 8.190 nan 0.000 0.477 64 T N 3.595 118.342 114.554 0.320 0.000 2.921 64 T HA 0.819 5.170 4.350 0.000 0.000 0.297 64 T C 0.260 174.792 174.700 -0.280 0.000 1.013 64 T CA 0.067 62.176 62.100 0.015 0.000 0.990 64 T CB 1.892 70.762 68.868 0.003 0.000 1.023 64 T HN 1.186 nan 8.240 nan 0.000 0.447 65 G N 1.753 109.946 108.800 -1.011 0.000 2.335 65 G HA2 0.587 4.547 3.960 0.000 0.000 0.291 65 G HA3 0.587 4.547 3.960 0.000 0.000 0.291 65 G C -2.241 171.995 174.900 -1.108 0.000 1.261 65 G CA -0.731 43.790 45.100 -0.964 0.000 0.871 65 G HN 0.817 nan 8.290 nan 0.000 0.491 66 F N -1.846 117.785 119.950 -0.531 0.000 2.662 66 F HA 0.873 5.400 4.527 0.000 0.000 0.312 66 F C -1.428 174.416 175.800 0.074 0.000 1.113 66 F CA -1.648 56.264 58.000 -0.148 0.000 0.951 66 F CB 1.937 41.031 39.000 0.157 0.000 1.344 66 F HN 0.578 nan 8.300 nan 0.000 0.462 67 L N 2.541 124.090 121.223 0.543 0.000 2.316 67 L HA 0.900 5.241 4.340 0.000 0.000 0.280 67 L C -0.766 176.338 176.870 0.389 0.000 1.006 67 L CA -0.531 54.549 54.840 0.399 0.000 0.836 67 L CB 0.793 43.081 42.059 0.382 0.000 1.221 67 L HN 1.038 nan 8.230 nan 0.000 0.418 68 A N 5.259 128.272 122.820 0.321 0.000 2.320 68 A HA 0.695 5.016 4.320 0.000 0.000 0.334 68 A C -1.319 176.326 177.584 0.103 0.000 1.147 68 A CA -0.652 51.482 52.037 0.162 0.000 0.820 68 A CB 1.216 20.316 19.000 0.167 0.000 1.218 68 A HN 0.710 nan 8.150 nan 0.000 0.482 69 L N 2.051 123.306 121.223 0.055 0.000 2.294 69 L HA 0.335 4.675 4.340 0.000 0.000 0.283 69 L C -1.216 175.685 176.870 0.050 0.000 1.015 69 L CA -0.431 54.436 54.840 0.044 0.000 0.831 69 L CB 1.240 43.284 42.059 -0.024 0.000 1.217 69 L HN 0.790 nan 8.230 nan 0.000 0.420 70 D N 3.438 123.883 120.400 0.076 0.000 2.443 70 D HA 0.163 4.804 4.640 0.000 0.000 0.221 70 D C 0.682 176.979 176.300 -0.005 0.000 1.097 70 D CA -0.153 53.873 54.000 0.043 0.000 0.865 70 D CB 0.835 41.675 40.800 0.067 0.000 1.034 70 D HN 0.523 nan 8.370 nan 0.000 0.511 71 N N 1.252 119.969 118.700 0.027 0.000 2.331 71 N HA -0.091 4.649 4.740 0.000 0.000 0.180 71 N C 1.252 176.724 175.510 -0.064 0.000 1.019 71 N CA 0.758 53.831 53.050 0.039 0.000 0.881 71 N CB 0.428 38.967 38.487 0.086 0.000 0.972 71 N HN 0.321 nan 8.380 nan 0.000 0.435 72 T N 0.709 115.223 114.554 -0.066 0.000 2.737 72 T HA -0.046 4.304 4.350 0.000 0.000 0.265 72 T C 0.998 175.623 174.700 -0.124 0.000 1.038 72 T CA 1.156 63.207 62.100 -0.081 0.000 1.144 72 T CB -0.207 68.620 68.868 -0.069 0.000 0.866 72 T HN 0.305 nan 8.240 nan 0.000 0.434 73 N N 0.770 119.383 118.700 -0.145 0.000 2.276 73 N HA 0.131 4.871 4.740 0.000 0.000 0.212 73 N C -0.716 174.623 175.510 -0.286 0.000 1.127 73 N CA -0.159 52.789 53.050 -0.170 0.000 0.834 73 N CB 0.178 38.588 38.487 -0.128 0.000 1.014 73 N HN 0.009 nan 8.380 nan 0.000 0.491 74 K N 0.507 120.591 120.400 -0.526 0.000 4.418 74 K HA -0.189 4.131 4.320 0.000 0.000 0.285 74 K C -1.054 175.094 176.600 -0.752 0.000 0.874 74 K CA 0.560 56.117 56.287 -1.217 0.000 0.844 74 K CB -1.227 30.777 32.500 -0.826 0.000 1.691 74 K HN 0.185 nan 8.250 nan 0.000 0.433 75 L N 1.048 122.022 121.223 -0.416 0.000 2.409 75 L HA 0.557 4.897 4.340 0.000 0.000 0.262 75 L C -0.140 176.806 176.870 0.127 0.000 0.992 75 L CA -0.607 54.209 54.840 -0.040 0.000 0.817 75 L CB 1.949 43.997 42.059 -0.017 0.000 1.350 75 L HN 0.312 nan 8.230 nan 0.000 0.411 76 I N 3.569 124.219 120.570 0.133 0.000 2.502 76 I HA 0.371 4.542 4.170 0.000 0.000 0.276 76 I C -0.728 175.439 176.117 0.084 0.000 1.057 76 I CA -0.592 60.784 61.300 0.126 0.000 1.163 76 I CB 1.365 39.444 38.000 0.132 0.000 1.288 76 I HN 0.121 nan 8.210 nan 0.000 0.479 77 V N 6.434 126.359 119.914 0.019 0.000 2.481 77 V HA 0.367 4.488 4.120 0.000 0.000 0.286 77 V C -0.218 175.878 176.094 0.003 0.000 1.042 77 V CA -0.667 61.599 62.300 -0.057 0.000 0.928 77 V CB 1.967 33.559 31.823 -0.385 0.000 0.986 77 V HN 0.449 nan 8.190 nan 0.000 0.462 78 L N 4.442 125.650 121.223 -0.025 0.000 2.345 78 L HA 0.648 4.988 4.340 0.000 0.000 0.274 78 L C -0.192 176.421 176.870 -0.429 0.000 0.999 78 L CA 0.389 55.090 54.840 -0.230 0.000 0.849 78 L CB 1.645 43.460 42.059 -0.406 0.000 1.220 78 L HN 0.628 nan 8.230 nan 0.000 0.422 79 S N 4.776 120.127 115.700 -0.582 0.000 2.437 79 S HA 0.660 5.130 4.470 0.000 0.000 0.305 79 S C -0.805 173.398 174.600 -0.661 0.000 1.109 79 S CA -0.363 57.485 58.200 -0.586 0.000 1.099 79 S CB 0.281 62.980 63.200 -0.836 0.000 1.004 79 S HN 0.449 nan 8.310 nan 0.000 0.475 80 F N 3.659 123.475 119.950 -0.223 0.000 2.420 80 F HA 0.482 5.009 4.527 0.000 0.000 0.342 80 F C 0.757 176.406 175.800 -0.251 0.000 1.113 80 F CA -0.941 56.957 58.000 -0.170 0.000 1.059 80 F CB 1.214 40.174 39.000 -0.067 0.000 1.128 80 F HN 0.549 nan 8.300 nan 0.000 0.475 81 R N 2.013 122.439 120.500 -0.122 0.000 2.594 81 R HA 0.496 4.836 4.340 0.000 0.000 0.272 81 R C 0.593 176.699 176.300 -0.324 0.000 1.074 81 R CA -0.117 55.730 56.100 -0.422 0.000 1.105 81 R CB 0.602 30.663 30.300 -0.397 0.000 1.008 81 R HN 0.799 nan 8.270 nan 0.000 0.472 82 G N 1.061 109.516 108.800 -0.574 0.000 2.485 82 G HA2 0.120 4.080 3.960 0.000 0.000 0.260 82 G HA3 0.120 4.080 3.960 0.000 0.000 0.260 82 G C -0.877 174.120 174.900 0.161 0.000 1.459 82 G CA -0.521 44.595 45.100 0.028 0.000 1.060 82 G HN 0.741 nan 8.290 nan 0.000 0.546 83 S N -1.548 114.351 115.700 0.331 0.000 2.513 83 S HA 0.505 4.975 4.470 0.000 0.000 0.276 83 S C 0.509 175.331 174.600 0.370 0.000 1.254 83 S CA -0.511 57.889 58.200 0.333 0.000 1.053 83 S CB 2.348 65.781 63.200 0.389 0.000 0.958 83 S HN 0.821 nan 8.310 nan 0.000 0.491 84 R N 1.812 122.486 120.500 0.289 0.000 2.871 84 R HA 0.136 4.477 4.340 0.000 0.000 0.176 84 R C 0.625 177.031 176.300 0.177 0.000 0.830 84 R CA 0.650 56.895 56.100 0.241 0.000 1.160 84 R CB -0.118 30.337 30.300 0.257 0.000 1.614 84 R HN 0.737 nan 8.270 nan 0.000 0.596 85 S N -0.494 115.315 115.700 0.181 0.000 2.681 85 S HA 0.261 4.731 4.470 0.000 0.000 0.270 85 S C 1.327 176.046 174.600 0.199 0.000 1.209 85 S CA -0.728 57.566 58.200 0.156 0.000 0.988 85 S CB 0.877 64.159 63.200 0.136 0.000 1.006 85 S HN 0.243 nan 8.310 nan 0.000 0.558 86 I N 0.691 121.365 120.570 0.174 0.000 2.439 86 I HA -0.087 4.083 4.170 0.000 0.000 0.251 86 I C 2.313 178.581 176.117 0.252 0.000 1.139 86 I CA 1.114 62.546 61.300 0.219 0.000 1.438 86 I CB -0.397 37.692 38.000 0.149 0.000 1.085 86 I HN 0.677 nan 8.210 nan 0.000 0.427 87 E N 0.827 121.139 120.200 0.187 0.000 2.106 87 E HA -0.162 4.188 4.350 0.000 0.000 0.192 87 E C 1.771 178.480 176.600 0.181 0.000 0.984 87 E CA 1.123 57.619 56.400 0.160 0.000 0.806 87 E CB -0.272 29.504 29.700 0.126 0.000 0.750 87 E HN 0.481 nan 8.360 nan 0.000 0.458 88 N N -0.636 118.194 118.700 0.217 0.000 2.043 88 N HA -0.196 4.544 4.740 0.000 0.000 0.193 88 N C 1.409 177.076 175.510 0.263 0.000 1.037 88 N CA 1.078 54.270 53.050 0.237 0.000 0.851 88 N CB -0.233 38.413 38.487 0.265 0.000 1.027 88 N HN 0.186 nan 8.380 nan 0.000 0.422 89 W N 1.706 123.083 121.300 0.128 0.000 2.358 89 W HA -0.059 4.601 4.660 0.000 0.000 0.303 89 W C 1.881 178.472 176.519 0.120 0.000 1.208 89 W CA 0.830 58.249 57.345 0.124 0.000 1.274 89 W CB -0.226 29.297 29.460 0.105 0.000 1.138 89 W HN 0.047 nan 8.180 nan 0.000 0.515 90 I N 0.100 120.762 120.570 0.154 0.000 2.179 90 I HA -0.164 4.006 4.170 0.000 0.000 0.242 90 I C 2.621 178.717 176.117 -0.036 0.000 1.088 90 I CA 1.817 63.134 61.300 0.029 0.000 1.357 90 I CB -2.024 36.029 38.000 0.088 0.000 1.051 90 I HN 0.109 nan 8.210 nan 0.000 0.409 91 G N 1.410 110.229 108.800 0.032 0.000 2.513 91 G HA2 -0.340 3.621 3.960 0.000 0.000 0.219 91 G HA3 -0.340 3.621 3.960 0.000 0.000 0.219 91 G C 1.431 176.356 174.900 0.041 0.000 1.160 91 G CA 1.335 46.466 45.100 0.052 0.000 0.767 91 G HN 0.524 nan 8.290 nan 0.000 0.571 92 N N 0.153 118.867 118.700 0.022 0.000 2.289 92 N HA 0.005 4.745 4.740 0.000 0.000 0.184 92 N C 1.960 177.449 175.510 -0.034 0.000 1.016 92 N CA 0.373 53.434 53.050 0.018 0.000 0.872 92 N CB -0.153 38.300 38.487 -0.056 0.000 0.973 92 N HN 0.279 nan 8.380 nan 0.000 0.433 93 L N 0.580 121.708 121.223 -0.159 0.000 2.552 93 L HA 0.009 4.350 4.340 0.000 0.000 0.227 93 L C 0.432 177.271 176.870 -0.051 0.000 1.146 93 L CA 0.282 55.084 54.840 -0.063 0.000 0.858 93 L CB -0.233 41.710 42.059 -0.194 0.000 0.969 93 L HN 0.189 nan 8.230 nan 0.000 0.451 94 N N 1.126 119.711 118.700 -0.191 0.000 2.971 94 N HA 0.011 4.751 4.740 0.000 0.000 0.294 94 N C 0.554 175.702 175.510 -0.602 0.000 1.210 94 N CA 0.012 52.833 53.050 -0.381 0.000 1.157 94 N CB 0.265 38.569 38.487 -0.306 0.000 1.450 94 N HN 0.309 nan 8.380 nan 0.000 0.527 95 F N -0.387 119.335 119.950 -0.380 0.000 2.765 95 F HA 0.168 4.696 4.527 0.000 0.000 0.302 95 F C 0.770 176.492 175.800 -0.130 0.000 1.111 95 F CA -1.099 56.695 58.000 -0.343 0.000 1.359 95 F CB -0.232 38.757 39.000 -0.020 0.000 1.097 95 F HN 0.004 nan 8.300 nan 0.000 0.577 96 D N 2.387 122.531 120.400 -0.426 0.000 2.443 96 D HA -0.010 4.630 4.640 0.000 0.000 0.239 96 D C -0.128 176.091 176.300 -0.135 0.000 1.136 96 D CA -0.163 53.691 54.000 -0.244 0.000 0.879 96 D CB 1.653 42.265 40.800 -0.313 0.000 1.195 96 D HN 0.287 nan 8.370 nan 0.000 0.443 97 L N 1.822 122.995 121.223 -0.083 0.000 2.385 97 L HA 0.119 4.460 4.340 0.000 0.000 0.281 97 L C 1.198 177.995 176.870 -0.121 0.000 1.106 97 L CA -0.051 54.719 54.840 -0.117 0.000 0.856 97 L CB 0.286 42.230 42.059 -0.191 0.000 1.186 97 L HN 0.334 nan 8.230 nan 0.000 0.453 98 K N 2.287 122.620 120.400 -0.111 0.000 2.127 98 K HA 0.335 4.655 4.320 0.000 0.000 0.240 98 K C -0.587 175.943 176.600 -0.116 0.000 1.024 98 K CA -0.717 55.505 56.287 -0.107 0.000 0.918 98 K CB 0.882 33.327 32.500 -0.092 0.000 1.108 98 K HN 0.389 nan 8.250 nan 0.000 0.485 99 E N 1.610 121.743 120.200 -0.110 0.000 2.113 99 E HA 0.212 4.563 4.350 0.000 0.000 0.273 99 E C -0.811 175.708 176.600 -0.134 0.000 0.924 99 E CA -0.172 56.155 56.400 -0.122 0.000 0.764 99 E CB 0.754 30.396 29.700 -0.097 0.000 1.104 99 E HN 0.437 nan 8.360 nan 0.000 0.406 100 I N -0.211 120.243 120.570 -0.192 0.000 2.886 100 I HA 0.389 4.559 4.170 0.000 0.000 0.311 100 I C 0.375 176.365 176.117 -0.211 0.000 1.287 100 I CA -0.559 60.617 61.300 -0.208 0.000 0.995 100 I CB 0.388 38.199 38.000 -0.315 0.000 1.962 100 I HN 0.188 nan 8.210 nan 0.000 0.586 101 N N 3.036 121.646 118.700 -0.150 0.000 2.166 101 N HA -0.192 4.548 4.740 0.000 0.000 0.186 101 N C 1.381 176.820 175.510 -0.118 0.000 1.019 101 N CA 1.877 54.847 53.050 -0.133 0.000 0.856 101 N CB -0.064 38.367 38.487 -0.094 0.000 0.993 101 N HN 0.716 nan 8.380 nan 0.000 0.426 102 D N 1.509 121.857 120.400 -0.087 0.000 2.133 102 D HA -0.197 4.444 4.640 0.000 0.000 0.192 102 D C 1.912 178.173 176.300 -0.065 0.000 1.001 102 D CA 1.018 54.986 54.000 -0.054 0.000 0.844 102 D CB -0.725 40.061 40.800 -0.024 0.000 0.944 102 D HN 0.242 nan 8.370 nan 0.000 0.447 103 I N 0.614 121.123 120.570 -0.101 0.000 2.110 103 I HA -0.082 4.088 4.170 0.000 0.000 0.236 103 I C 1.326 177.256 176.117 -0.312 0.000 1.068 103 I CA 1.026 62.255 61.300 -0.119 0.000 1.333 103 I CB -0.924 37.005 38.000 -0.118 0.000 1.054 103 I HN 0.309 nan 8.210 nan 0.000 0.402 104 C N -1.137 117.918 119.300 -0.408 0.000 3.239 104 C HA 0.600 5.060 4.460 0.000 0.000 0.317 104 C C -0.040 174.786 174.990 -0.273 0.000 1.310 104 C CA -1.061 57.657 59.018 -0.499 0.000 1.371 104 C CB 1.146 28.243 27.740 -1.072 0.000 1.714 104 C HN 0.275 nan 8.230 nan 0.000 0.473 105 S N 0.662 116.253 115.700 -0.181 0.000 2.474 105 S HA 0.572 5.043 4.470 0.000 0.000 0.276 105 S C 1.154 175.705 174.600 -0.082 0.000 1.227 105 S CA 0.669 58.805 58.200 -0.106 0.000 1.050 105 S CB 0.564 63.726 63.200 -0.064 0.000 0.939 105 S HN 2.460 nan 8.310 nan 0.000 0.490 106 G N 1.577 110.328 108.800 -0.081 0.000 2.234 106 G HA2 -0.270 3.690 3.960 0.000 0.000 0.235 106 G HA3 -0.270 3.690 3.960 0.000 0.000 0.235 106 G C 0.356 175.213 174.900 -0.071 0.000 0.997 106 G CA -0.243 44.821 45.100 -0.060 0.000 0.623 106 G HN 0.755 nan 8.290 nan 0.000 0.514 107 C N 1.878 121.115 119.300 -0.104 0.000 2.634 107 C HA 0.597 5.057 4.460 0.000 0.000 0.418 107 C C 1.006 175.874 174.990 -0.203 0.000 1.373 107 C CA 0.184 59.124 59.018 -0.130 0.000 1.756 107 C CB -0.366 27.235 27.740 -0.231 0.000 2.589 107 C HN 0.491 nan 8.230 nan 0.000 0.602 108 R N 1.581 121.977 120.500 -0.172 0.000 2.532 108 R HA 0.580 4.920 4.340 0.000 0.000 0.297 108 R C 0.024 176.211 176.300 -0.188 0.000 0.984 108 R CA -0.059 55.928 56.100 -0.190 0.000 0.884 108 R CB 1.856 32.071 30.300 -0.142 0.000 1.182 108 R HN 0.904 nan 8.270 nan 0.000 0.442 109 G N 0.600 109.279 108.800 -0.202 0.000 2.432 109 G HA2 0.138 4.098 3.960 0.000 0.000 0.331 109 G HA3 0.138 4.098 3.960 0.000 0.000 0.331 109 G C -0.948 174.018 174.900 0.111 0.000 1.170 109 G CA -0.389 44.690 45.100 -0.035 0.000 0.943 109 G HN 0.610 nan 8.290 nan 0.000 0.483 110 H N 0.920 120.118 119.070 0.214 0.000 3.115 110 H HA -0.051 4.505 4.556 0.000 0.000 0.324 110 H C -0.604 174.720 175.328 -0.006 0.000 1.007 110 H CA 0.560 56.713 56.048 0.176 0.000 1.385 110 H CB 0.934 30.744 29.762 0.080 0.000 1.351 110 H HN 0.381 nan 8.280 nan 0.000 0.592 111 D N 1.878 122.078 120.400 -0.332 0.000 2.304 111 D HA 0.249 4.890 4.640 0.000 0.000 0.247 111 D C 1.204 177.387 176.300 -0.195 0.000 1.089 111 D CA 1.176 55.041 54.000 -0.224 0.000 0.910 111 D CB 0.730 41.366 40.800 -0.273 0.000 1.199 111 D HN 0.861 nan 8.370 nan 0.000 0.426 112 G N 2.856 111.647 108.800 -0.015 0.000 2.812 112 G HA2 -0.358 3.602 3.960 0.000 0.000 0.219 112 G HA3 -0.358 3.602 3.960 0.000 0.000 0.219 112 G C 1.202 176.258 174.900 0.261 0.000 1.275 112 G CA 0.335 45.471 45.100 0.061 0.000 0.769 112 G HN 0.451 nan 8.290 nan 0.000 0.527 113 F N 1.753 121.919 119.950 0.361 0.000 2.113 113 F HA 0.071 4.598 4.527 0.000 0.000 0.297 113 F C 3.018 178.934 175.800 0.193 0.000 1.103 113 F CA 2.094 60.210 58.000 0.194 0.000 1.248 113 F CB -1.492 37.569 39.000 0.102 0.000 0.999 113 F HN 0.274 nan 8.300 nan 0.000 0.475 114 T N -0.459 114.321 114.554 0.377 0.000 2.720 114 T HA -0.159 4.192 4.350 0.000 0.000 0.268 114 T C 2.285 177.104 174.700 0.198 0.000 1.037 114 T CA 1.864 64.123 62.100 0.265 0.000 1.144 114 T CB -0.398 68.558 68.868 0.147 0.000 0.864 114 T HN 0.169 nan 8.240 nan 0.000 0.444 115 S N 1.117 116.896 115.700 0.132 0.000 2.371 115 S HA -0.048 4.422 4.470 0.000 0.000 0.224 115 S C 2.513 177.157 174.600 0.073 0.000 1.029 115 S CA 0.889 59.129 58.200 0.066 0.000 0.978 115 S CB -0.322 62.894 63.200 0.028 0.000 0.833 115 S HN 0.404 nan 8.310 nan 0.000 0.466 116 S N 0.981 116.763 115.700 0.136 0.000 2.353 116 S HA -0.140 4.330 4.470 0.000 0.000 0.222 116 S C 1.405 176.082 174.600 0.127 0.000 1.035 116 S CA 1.172 59.453 58.200 0.134 0.000 1.025 116 S CB -0.538 62.771 63.200 0.183 0.000 0.902 116 S HN 0.754 nan 8.310 nan 0.000 0.440 117 W N 2.463 123.780 121.300 0.029 0.000 2.333 117 W HA -0.201 4.459 4.660 0.000 0.000 0.316 117 W C 2.218 178.757 176.519 0.033 0.000 1.215 117 W CA 1.507 58.857 57.345 0.008 0.000 1.278 117 W CB -0.447 29.017 29.460 0.008 0.000 1.154 117 W HN 0.204 nan 8.180 nan 0.000 0.486 118 R N 0.742 121.068 120.500 -0.290 0.000 2.159 118 R HA -0.184 4.156 4.340 0.000 0.000 0.237 118 R C 2.634 178.739 176.300 -0.325 0.000 1.131 118 R CA 2.256 58.136 56.100 -0.367 0.000 0.982 118 R CB -0.438 29.796 30.300 -0.110 0.000 0.868 118 R HN 0.262 nan 8.270 nan 0.000 0.453 119 S N -1.496 114.076 115.700 -0.213 0.000 2.489 119 S HA -0.017 4.453 4.470 0.000 0.000 0.228 119 S C 1.560 176.043 174.600 -0.194 0.000 0.995 119 S CA 0.708 58.818 58.200 -0.150 0.000 0.934 119 S CB 0.719 63.883 63.200 -0.061 0.000 0.771 119 S HN 0.149 nan 8.310 nan 0.000 0.522 120 V N 0.110 119.835 119.914 -0.315 0.000 3.398 120 V HA 0.527 4.648 4.120 0.000 0.000 0.298 120 V C 2.053 177.825 176.094 -0.536 0.000 1.496 120 V CA 0.428 62.547 62.300 -0.302 0.000 1.044 120 V CB 0.055 31.790 31.823 -0.146 0.000 0.880 120 V HN 0.506 nan 8.190 nan 0.000 0.443 121 A N 0.146 122.406 122.820 -0.933 0.000 1.908 121 A HA -0.224 4.096 4.320 0.000 0.000 0.218 121 A C 1.800 179.116 177.584 -0.446 0.000 1.181 121 A CA 2.407 53.702 52.037 -1.237 0.000 0.627 121 A CB -0.389 17.823 19.000 -1.313 0.000 0.818 121 A HN 0.575 nan 8.150 nan 0.000 0.445 122 D N -0.593 119.639 120.400 -0.279 0.000 2.077 122 D HA -0.086 4.555 4.640 0.000 0.000 0.196 122 D C 2.127 178.363 176.300 -0.107 0.000 0.986 122 D CA 1.972 55.894 54.000 -0.132 0.000 0.829 122 D CB -1.014 39.724 40.800 -0.104 0.000 0.983 122 D HN 0.380 nan 8.370 nan 0.000 0.453 123 T N 1.699 116.169 114.554 -0.140 0.000 2.665 123 T HA -0.157 4.194 4.350 0.000 0.000 0.268 123 T C 1.886 176.491 174.700 -0.159 0.000 1.035 123 T CA 0.739 62.748 62.100 -0.152 0.000 1.151 123 T CB -0.264 68.513 68.868 -0.152 0.000 0.862 123 T HN -0.014 nan 8.240 nan 0.000 0.438 124 L N 0.958 122.105 121.223 -0.127 0.000 2.027 124 L HA 0.068 4.408 4.340 0.000 0.000 0.206 124 L C 2.575 179.499 176.870 0.090 0.000 1.074 124 L CA 1.475 56.296 54.840 -0.031 0.000 0.745 124 L CB -1.171 40.926 42.059 0.062 0.000 0.898 124 L HN 0.218 nan 8.230 nan 0.000 0.433 125 R N -0.576 120.018 120.500 0.158 0.000 2.096 125 R HA -0.243 4.097 4.340 0.000 0.000 0.240 125 R C 2.281 178.670 176.300 0.148 0.000 1.139 125 R CA 1.959 58.202 56.100 0.239 0.000 0.952 125 R CB -0.257 30.178 30.300 0.224 0.000 0.854 125 R HN 0.459 nan 8.270 nan 0.000 0.436 126 Q N 0.117 119.950 119.800 0.055 0.000 2.050 126 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 126 Q C 1.813 177.804 176.000 -0.015 0.000 0.980 126 Q CA 1.535 57.346 55.803 0.013 0.000 0.840 126 Q CB 0.114 28.832 28.738 -0.034 0.000 0.898 126 Q HN 0.283 nan 8.270 nan 0.000 0.424 127 K N -0.154 120.210 120.400 -0.060 0.000 2.057 127 K HA -0.099 4.221 4.320 0.000 0.000 0.207 127 K C 2.152 178.758 176.600 0.011 0.000 1.049 127 K CA 1.104 57.349 56.287 -0.069 0.000 0.931 127 K CB -0.386 32.018 32.500 -0.161 0.000 0.714 127 K HN 0.147 nan 8.250 nan 0.000 0.440 128 V N 1.886 121.832 119.914 0.055 0.000 2.343 128 V HA -0.216 3.904 4.120 0.000 0.000 0.247 128 V C 2.163 178.228 176.094 -0.048 0.000 1.051 128 V CA 1.740 64.077 62.300 0.062 0.000 1.036 128 V CB -0.482 31.454 31.823 0.189 0.000 0.654 128 V HN 0.356 nan 8.190 nan 0.000 0.451 129 E N -0.026 120.167 120.200 -0.012 0.000 2.106 129 E HA -0.203 4.148 4.350 0.000 0.000 0.192 129 E C 1.963 178.543 176.600 -0.033 0.000 0.984 129 E CA 1.309 57.686 56.400 -0.037 0.000 0.806 129 E CB -0.196 29.559 29.700 0.090 0.000 0.750 129 E HN 0.606 nan 8.360 nan 0.000 0.458 130 D N 0.854 121.245 120.400 -0.016 0.000 2.123 130 D HA -0.158 4.483 4.640 0.000 0.000 0.196 130 D C 1.906 178.192 176.300 -0.023 0.000 0.992 130 D CA 1.325 55.313 54.000 -0.020 0.000 0.833 130 D CB -0.336 40.454 40.800 -0.017 0.000 0.954 130 D HN 0.163 nan 8.370 nan 0.000 0.455 131 A N 0.747 123.566 122.820 -0.002 0.000 1.883 131 A HA -0.162 4.158 4.320 0.000 0.000 0.217 131 A C 2.567 180.156 177.584 0.008 0.000 1.186 131 A CA 1.540 53.602 52.037 0.043 0.000 0.624 131 A CB -0.866 18.174 19.000 0.067 0.000 0.822 131 A HN 0.149 nan 8.150 nan 0.000 0.444 132 V N -0.098 119.774 119.914 -0.071 0.000 2.287 132 V HA -0.300 3.821 4.120 0.000 0.000 0.248 132 V C 2.615 178.666 176.094 -0.071 0.000 1.053 132 V CA 2.408 64.645 62.300 -0.104 0.000 1.027 132 V CB -0.874 30.784 31.823 -0.275 0.000 0.646 132 V HN 0.642 nan 8.190 nan 0.000 0.447 133 R N 0.202 120.660 120.500 -0.069 0.000 2.119 133 R HA -0.199 4.141 4.340 0.000 0.000 0.246 133 R C 2.377 178.602 176.300 -0.125 0.000 1.146 133 R CA 2.226 58.287 56.100 -0.065 0.000 0.962 133 R CB -0.174 30.098 30.300 -0.047 0.000 0.863 133 R HN 0.600 nan 8.270 nan 0.000 0.442 134 E N -1.235 118.846 120.200 -0.198 0.000 2.299 134 E HA -0.015 4.335 4.350 0.000 0.000 0.193 134 E C -0.005 176.161 176.600 -0.723 0.000 0.998 134 E CA 0.609 56.760 56.400 -0.414 0.000 0.851 134 E CB 0.135 29.560 29.700 -0.458 0.000 0.795 134 E HN 0.519 nan 8.360 nan 0.000 0.492 135 H N -0.579 118.360 119.070 -0.219 0.000 2.379 135 H HA 0.209 4.765 4.556 0.000 0.000 0.229 135 H C -2.175 173.064 175.328 -0.149 0.000 1.423 135 H CA -1.740 54.086 56.048 -0.370 0.000 1.375 135 H CB 1.155 30.376 29.762 -0.901 0.000 1.592 135 H HN 0.213 nan 8.280 nan 0.000 0.507 136 P HA -0.048 nan 4.420 nan 0.000 0.242 136 P C 0.718 178.083 177.300 0.108 0.000 1.197 136 P CA 0.701 63.829 63.100 0.047 0.000 0.765 136 P CB 0.379 32.088 31.700 0.015 0.000 0.936 137 D N -2.523 117.981 120.400 0.174 0.000 2.369 137 D HA -0.032 4.608 4.640 0.000 0.000 0.211 137 D C 0.089 176.581 176.300 0.319 0.000 1.077 137 D CA -0.284 53.843 54.000 0.212 0.000 0.842 137 D CB -0.446 40.471 40.800 0.195 0.000 0.947 137 D HN 0.040 nan 8.370 nan 0.000 0.509 138 Y N 1.776 122.119 120.300 0.073 0.000 2.301 138 Y HA 0.335 4.885 4.550 0.000 0.000 0.325 138 Y C 1.099 177.026 175.900 0.045 0.000 1.203 138 Y CA -1.377 56.756 58.100 0.056 0.000 1.255 138 Y CB 0.740 39.232 38.460 0.054 0.000 1.232 138 Y HN -0.177 nan 8.280 nan 0.000 0.501 139 R N 1.166 121.746 120.500 0.133 0.000 2.459 139 R HA 0.593 4.933 4.340 0.000 0.000 0.281 139 R C -1.643 174.713 176.300 0.093 0.000 1.050 139 R CA -0.457 55.702 56.100 0.099 0.000 1.055 139 R CB 0.650 30.996 30.300 0.077 0.000 1.045 139 R HN 0.494 nan 8.270 nan 0.000 0.495 140 V N 5.577 125.527 119.914 0.059 0.000 2.311 140 V HA 0.260 4.380 4.120 0.000 0.000 0.275 140 V C -0.503 175.566 176.094 -0.042 0.000 1.022 140 V CA -0.620 61.693 62.300 0.022 0.000 0.830 140 V CB 1.337 33.150 31.823 -0.017 0.000 1.012 140 V HN 0.512 nan 8.190 nan 0.000 0.452 141 V N 5.481 125.387 119.914 -0.013 0.000 2.435 141 V HA 0.551 4.671 4.120 0.000 0.000 0.290 141 V C -0.438 175.730 176.094 0.123 0.000 1.030 141 V CA -0.598 61.648 62.300 -0.090 0.000 0.881 141 V CB 1.682 33.267 31.823 -0.396 0.000 0.983 141 V HN 0.535 nan 8.190 nan 0.000 0.445 142 F N 2.214 122.109 119.950 -0.092 0.000 2.450 142 F HA 0.817 5.344 4.527 0.001 0.000 0.332 142 F C 0.453 176.234 175.800 -0.031 0.000 1.093 142 F CA -0.828 57.141 58.000 -0.052 0.000 1.003 142 F CB 1.987 40.994 39.000 0.013 0.000 1.151 142 F HN 0.546 nan 8.300 nan 0.000 0.474 143 T N 0.383 115.040 114.554 0.172 0.000 2.769 143 T HA 0.793 5.143 4.350 0.000 0.000 0.306 143 T C -0.870 173.944 174.700 0.190 0.000 1.400 143 T CA -0.182 62.025 62.100 0.178 0.000 1.007 143 T CB 1.844 70.810 68.868 0.164 0.000 1.392 143 T HN 1.086 nan 8.240 nan 0.000 0.500 144 G N 1.233 110.181 108.800 0.246 0.000 2.325 144 G HA2 0.406 4.366 3.960 0.000 0.000 0.297 144 G HA3 0.406 4.366 3.960 0.000 0.000 0.297 144 G C -2.015 173.059 174.900 0.290 0.000 1.448 144 G CA -0.673 44.559 45.100 0.221 0.000 0.838 144 G HN 0.983 nan 8.290 nan 0.000 0.579 145 H N 0.388 119.544 119.070 0.143 0.000 2.529 145 H HA 0.713 5.269 4.556 0.000 0.000 0.348 145 H C 0.878 176.272 175.328 0.110 0.000 1.152 145 H CA 0.650 56.767 56.048 0.115 0.000 1.202 145 H CB 1.900 31.735 29.762 0.121 0.000 1.562 145 H HN 1.150 nan 8.280 nan 0.000 0.515 146 S N 1.785 117.190 115.700 -0.490 0.000 4.114 146 S HA -0.346 4.124 4.470 0.000 0.000 0.618 146 S C 1.604 176.103 174.600 -0.170 0.000 1.937 146 S CA 1.672 59.711 58.200 -0.268 0.000 4.228 146 S CB -1.356 61.693 63.200 -0.253 0.000 0.216 146 S HN 0.717 nan 8.310 nan 0.000 0.528 147 L N 2.675 123.834 121.223 -0.105 0.000 2.042 147 L HA 0.161 4.501 4.340 0.000 0.000 0.210 147 L C 2.410 179.126 176.870 -0.257 0.000 1.076 147 L CA 3.166 57.880 54.840 -0.210 0.000 0.749 147 L CB -1.399 40.655 42.059 -0.008 0.000 0.893 147 L HN 0.712 nan 8.230 nan 0.000 0.432 148 G N -0.960 107.777 108.800 -0.105 0.000 2.450 148 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 148 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 148 G C 1.487 176.359 174.900 -0.047 0.000 1.130 148 G CA 0.592 45.670 45.100 -0.036 0.000 0.760 148 G HN 0.639 nan 8.290 nan 0.000 0.557 149 G N 0.841 109.599 108.800 -0.071 0.000 2.422 149 G HA2 0.120 4.080 3.960 0.000 0.000 0.218 149 G HA3 0.120 4.080 3.960 0.000 0.000 0.218 149 G C 1.989 176.786 174.900 -0.171 0.000 1.140 149 G CA 1.377 46.438 45.100 -0.066 0.000 0.775 149 G HN 0.604 nan 8.290 nan 0.000 0.545 150 A N 0.693 123.309 122.820 -0.340 0.000 1.873 150 A HA 0.129 4.449 4.320 0.000 0.000 0.215 150 A C 2.410 179.753 177.584 -0.402 0.000 1.186 150 A CA 1.073 52.821 52.037 -0.481 0.000 0.616 150 A CB -0.433 17.859 19.000 -1.180 0.000 0.823 150 A HN 0.328 nan 8.150 nan 0.000 0.442 151 L N -0.757 120.173 121.223 -0.488 0.000 2.012 151 L HA -0.248 4.092 4.340 0.000 0.000 0.210 151 L C 3.138 179.656 176.870 -0.585 0.000 1.073 151 L CA 1.314 55.790 54.840 -0.607 0.000 0.748 151 L CB -0.621 40.826 42.059 -1.021 0.000 0.891 151 L HN 0.473 nan 8.230 nan 0.000 0.431 152 A N -0.545 122.095 122.820 -0.299 0.000 1.902 152 A HA -0.191 4.129 4.320 0.000 0.000 0.217 152 A C 2.324 179.913 177.584 0.008 0.000 1.181 152 A CA 2.239 54.315 52.037 0.065 0.000 0.623 152 A CB -0.873 18.278 19.000 0.251 0.000 0.818 152 A HN 0.409 nan 8.150 nan 0.000 0.443 153 T N -0.166 114.348 114.554 -0.067 0.000 2.684 153 T HA -0.167 4.183 4.350 0.000 0.000 0.267 153 T C 2.004 176.669 174.700 -0.057 0.000 1.036 153 T CA 2.145 64.204 62.100 -0.068 0.000 1.148 153 T CB -0.778 68.040 68.868 -0.084 0.000 0.863 153 T HN 0.695 nan 8.240 nan 0.000 0.436 154 V N 0.840 120.710 119.914 -0.073 0.000 2.488 154 V HA 0.149 4.269 4.120 0.000 0.000 0.246 154 V C 2.597 178.485 176.094 -0.344 0.000 1.046 154 V CA 1.400 63.696 62.300 -0.008 0.000 1.053 154 V CB -1.306 30.594 31.823 0.129 0.000 0.679 154 V HN 0.422 nan 8.190 nan 0.000 0.458 155 A N 1.253 123.626 122.820 -0.746 0.000 1.902 155 A HA 0.031 4.351 4.320 0.000 0.000 0.217 155 A C 2.417 179.871 177.584 -0.216 0.000 1.181 155 A CA 2.103 53.383 52.037 -1.262 0.000 0.623 155 A CB -1.639 16.541 19.000 -1.366 0.000 0.818 155 A HN 0.769 nan 8.150 nan 0.000 0.443 156 G N -0.353 108.492 108.800 0.075 0.000 2.514 156 G HA2 -0.078 3.882 3.960 0.000 0.000 0.217 156 G HA3 -0.078 3.882 3.960 0.000 0.000 0.217 156 G C 1.819 176.723 174.900 0.007 0.000 1.198 156 G CA 1.849 46.991 45.100 0.070 0.000 0.780 156 G HN 0.875 nan 8.290 nan 0.000 0.565 157 A N 0.713 123.559 122.820 0.043 0.000 1.908 157 A HA -0.125 4.196 4.320 0.000 0.000 0.218 157 A C 2.117 179.827 177.584 0.209 0.000 1.181 157 A CA 2.371 54.509 52.037 0.169 0.000 0.627 157 A CB -0.674 18.540 19.000 0.357 0.000 0.818 157 A HN 0.378 nan 8.150 nan 0.000 0.445 158 D N -0.875 119.628 120.400 0.173 0.000 2.123 158 D HA -0.107 4.533 4.640 0.000 0.000 0.196 158 D C 1.475 177.912 176.300 0.227 0.000 0.992 158 D CA 1.113 55.259 54.000 0.243 0.000 0.833 158 D CB -0.086 40.956 40.800 0.404 0.000 0.954 158 D HN 0.237 nan 8.370 nan 0.000 0.455 159 L N 0.336 121.681 121.223 0.203 0.000 2.554 159 L HA 0.212 4.552 4.340 0.000 0.000 0.225 159 L C 0.711 177.574 176.870 -0.012 0.000 1.104 159 L CA 0.319 55.266 54.840 0.178 0.000 0.866 159 L CB -0.175 42.100 42.059 0.360 0.000 1.047 159 L HN -0.089 nan 8.230 nan 0.000 0.468 160 R N 0.017 120.493 120.500 -0.039 0.000 2.679 160 R HA 0.336 4.676 4.340 0.000 0.000 0.268 160 R C 0.952 177.176 176.300 -0.127 0.000 1.044 160 R CA 0.819 56.838 56.100 -0.134 0.000 1.105 160 R CB -0.136 30.101 30.300 -0.106 0.000 0.989 160 R HN 0.294 nan 8.270 nan 0.000 0.447 161 G N 1.914 110.599 108.800 -0.192 0.000 2.130 161 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 161 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 161 G C -0.174 174.626 174.900 -0.167 0.000 0.999 161 G CA -0.246 44.771 45.100 -0.139 0.000 0.686 161 G HN 0.611 nan 8.290 nan 0.000 0.515 162 N N 0.425 118.935 118.700 -0.316 0.000 2.328 162 N HA 0.456 5.197 4.740 0.000 0.000 0.247 162 N C 1.343 176.736 175.510 -0.194 0.000 1.165 162 N CA 0.792 53.704 53.050 -0.230 0.000 0.873 162 N CB 0.569 38.943 38.487 -0.188 0.000 1.125 162 N HN 1.491 nan 8.380 nan 0.000 0.513 163 G N 1.032 109.729 108.800 -0.171 0.000 2.171 163 G HA2 -0.259 3.701 3.960 0.000 0.000 0.238 163 G HA3 -0.259 3.701 3.960 0.000 0.000 0.238 163 G C -0.567 174.371 174.900 0.063 0.000 1.039 163 G CA 0.448 45.527 45.100 -0.036 0.000 0.759 163 G HN 0.518 nan 8.290 nan 0.000 0.501 164 Y N -2.118 118.186 120.300 0.006 0.000 2.482 164 Y HA 0.670 5.220 4.550 0.000 0.000 0.334 164 Y C -0.659 175.222 175.900 -0.031 0.000 1.091 164 Y CA -2.071 56.029 58.100 0.000 0.000 1.027 164 Y CB 0.879 39.348 38.460 0.014 0.000 1.306 164 Y HN -0.017 nan 8.280 nan 0.000 0.446 165 D N 3.333 123.805 120.400 0.121 0.000 2.341 165 D HA 0.457 5.097 4.640 0.000 0.000 0.245 165 D C -0.533 175.778 176.300 0.018 0.000 1.106 165 D CA 0.239 54.249 54.000 0.017 0.000 0.905 165 D CB 1.439 42.245 40.800 0.010 0.000 1.202 165 D HN 0.626 nan 8.370 nan 0.000 0.426 166 I N 1.867 122.372 120.570 -0.109 0.000 2.410 166 I HA 0.189 4.359 4.170 0.000 0.000 0.286 166 I C -0.530 175.444 176.117 -0.238 0.000 1.009 166 I CA -0.833 60.316 61.300 -0.252 0.000 1.111 166 I CB 1.583 39.297 38.000 -0.478 0.000 1.262 166 I HN 0.030 nan 8.210 nan 0.000 0.443 167 D N 5.287 125.576 120.400 -0.185 0.000 2.175 167 D HA 0.496 5.136 4.640 0.000 0.000 0.248 167 D C -0.686 175.514 176.300 -0.168 0.000 1.047 167 D CA -0.036 53.872 54.000 -0.152 0.000 0.883 167 D CB 2.454 43.246 40.800 -0.013 0.000 1.180 167 D HN 0.040 nan 8.370 nan 0.000 0.438 168 V N 3.234 123.017 119.914 -0.218 0.000 2.409 168 V HA 0.358 4.478 4.120 0.000 0.000 0.290 168 V C -0.960 175.026 176.094 -0.179 0.000 1.017 168 V CA -0.749 61.483 62.300 -0.113 0.000 0.841 168 V CB 0.647 32.413 31.823 -0.095 0.000 1.003 168 V HN 0.365 nan 8.190 nan 0.000 0.426 169 F N 3.358 123.258 119.950 -0.082 0.000 2.361 169 F HA 0.592 5.119 4.527 0.000 0.000 0.364 169 F C 0.686 176.345 175.800 -0.236 0.000 1.117 169 F CA -0.403 57.513 58.000 -0.141 0.000 1.071 169 F CB 1.860 40.781 39.000 -0.133 0.000 1.188 169 F HN 0.461 nan 8.300 nan 0.000 0.464 170 S N 3.401 118.976 115.700 -0.209 0.000 2.501 170 S HA 0.698 5.168 4.470 0.000 0.000 0.301 170 S C -1.383 172.929 174.600 -0.481 0.000 1.096 170 S CA -0.543 57.523 58.200 -0.223 0.000 1.063 170 S CB 0.805 63.940 63.200 -0.109 0.000 1.042 170 S HN 0.397 nan 8.310 nan 0.000 0.494 171 Y N 1.123 121.378 120.300 -0.075 0.000 2.328 171 Y HA 0.575 5.125 4.550 0.000 0.000 0.336 171 Y C 1.202 176.830 175.900 -0.453 0.000 0.960 171 Y CA -0.235 57.685 58.100 -0.301 0.000 1.134 171 Y CB 1.529 39.766 38.460 -0.373 0.000 1.166 171 Y HN 1.178 nan 8.280 nan 0.000 0.464 172 G N 2.126 110.731 108.800 -0.324 0.000 2.393 172 G HA2 -0.077 3.884 3.960 0.000 0.000 0.299 172 G HA3 -0.077 3.884 3.960 0.000 0.000 0.299 172 G C 0.061 174.982 174.900 0.036 0.000 0.990 172 G CA 0.277 45.367 45.100 -0.016 0.000 1.118 172 G HN 0.947 nan 8.290 nan 0.000 0.513 173 A N 0.888 123.714 122.820 0.009 0.000 2.304 173 A HA 0.905 5.225 4.320 0.000 0.000 0.301 173 A C -1.087 176.547 177.584 0.083 0.000 1.132 173 A CA -1.305 50.724 52.037 -0.013 0.000 0.819 173 A CB 1.366 20.332 19.000 -0.056 0.000 1.094 173 A HN 0.316 nan 8.150 nan 0.000 0.492 174 P HA 0.226 nan 4.420 nan 0.000 0.276 174 P C -0.554 176.766 177.300 0.032 0.000 1.261 174 P CA -0.444 62.683 63.100 0.045 0.000 0.800 174 P CB 0.561 32.268 31.700 0.013 0.000 1.066 175 R N -0.381 120.014 120.500 -0.174 0.000 2.784 175 R HA 0.205 4.545 4.340 0.000 0.000 0.266 175 R C 0.706 177.049 176.300 0.072 0.000 1.044 175 R CA -0.376 55.530 56.100 -0.323 0.000 1.151 175 R CB -0.024 30.048 30.300 -0.379 0.000 1.037 175 R HN 0.280 nan 8.270 nan 0.000 0.478 176 V N -0.206 119.857 119.914 0.249 0.000 3.451 176 V HA 0.323 4.443 4.120 0.000 0.000 0.288 176 V C 0.119 176.598 176.094 0.642 0.000 1.502 176 V CA 1.027 63.602 62.300 0.458 0.000 1.026 176 V CB 0.859 32.857 31.823 0.292 0.000 0.840 176 V HN 0.990 nan 8.190 nan 0.000 0.437 177 G N 0.386 109.533 108.800 0.578 0.000 2.489 177 G HA2 0.222 4.182 3.960 0.000 0.000 0.305 177 G HA3 0.222 4.182 3.960 0.000 0.000 0.305 177 G C -0.849 174.117 174.900 0.111 0.000 1.311 177 G CA -0.299 45.031 45.100 0.384 0.000 0.813 177 G HN 0.473 nan 8.290 nan 0.000 0.480 178 N N -1.198 117.503 118.700 0.002 0.000 2.290 178 N HA 0.179 4.920 4.740 0.000 0.000 0.269 178 N C 1.318 176.870 175.510 0.071 0.000 1.295 178 N CA -0.273 52.753 53.050 -0.041 0.000 0.932 178 N CB 1.076 39.525 38.487 -0.064 0.000 1.128 178 N HN 0.571 nan 8.380 nan 0.000 0.532 179 R N -0.644 119.883 120.500 0.046 0.000 2.115 179 R HA -0.048 4.292 4.340 0.000 0.000 0.226 179 R C 2.033 178.387 176.300 0.091 0.000 1.100 179 R CA 1.318 57.455 56.100 0.062 0.000 0.980 179 R CB -0.549 29.774 30.300 0.039 0.000 0.875 179 R HN 0.715 nan 8.270 nan 0.000 0.445 180 A N 0.222 123.098 122.820 0.094 0.000 1.902 180 A HA -0.149 4.171 4.320 0.000 0.000 0.217 180 A C 1.947 179.674 177.584 0.238 0.000 1.181 180 A CA 1.136 53.246 52.037 0.121 0.000 0.623 180 A CB -0.727 18.315 19.000 0.070 0.000 0.818 180 A HN 0.473 nan 8.150 nan 0.000 0.443 181 F N 0.761 120.744 119.950 0.056 0.000 2.206 181 F HA 0.063 4.590 4.527 0.000 0.000 0.298 181 F C 2.559 178.453 175.800 0.157 0.000 1.090 181 F CA 0.350 58.420 58.000 0.116 0.000 1.323 181 F CB -0.750 38.295 39.000 0.076 0.000 1.028 181 F HN 0.261 nan 8.300 nan 0.000 0.492 182 A N -0.046 122.851 122.820 0.129 0.000 1.865 182 A HA -0.250 4.070 4.320 0.000 0.000 0.217 182 A C 2.175 179.773 177.584 0.023 0.000 1.191 182 A CA 1.990 54.045 52.037 0.032 0.000 0.623 182 A CB -1.046 17.990 19.000 0.060 0.000 0.826 182 A HN 0.425 nan 8.150 nan 0.000 0.444 183 E N -1.297 118.948 120.200 0.076 0.000 2.049 183 E HA -0.210 4.140 4.350 0.000 0.000 0.198 183 E C 1.740 178.383 176.600 0.072 0.000 1.007 183 E CA 1.645 58.085 56.400 0.066 0.000 0.809 183 E CB -0.335 29.417 29.700 0.087 0.000 0.749 183 E HN 0.633 nan 8.360 nan 0.000 0.450 184 F N 0.714 120.661 119.950 -0.006 0.000 2.120 184 F HA -0.236 4.291 4.527 0.000 0.000 0.300 184 F C 1.819 177.563 175.800 -0.093 0.000 1.095 184 F CA 1.326 59.320 58.000 -0.011 0.000 1.249 184 F CB 0.001 39.058 39.000 0.095 0.000 0.995 184 F HN -0.007 nan 8.300 nan 0.000 0.480 185 L N -0.718 120.370 121.223 -0.224 0.000 2.201 185 L HA -0.187 4.153 4.340 0.000 0.000 0.212 185 L C 2.200 178.890 176.870 -0.300 0.000 1.105 185 L CA 1.428 56.051 54.840 -0.361 0.000 0.775 185 L CB -0.813 41.031 42.059 -0.359 0.000 0.913 185 L HN 0.117 nan 8.230 nan 0.000 0.440 186 T N -1.440 112.988 114.554 -0.209 0.000 2.951 186 T HA -0.062 4.288 4.350 0.000 0.000 0.268 186 T C 1.660 176.248 174.700 -0.187 0.000 1.073 186 T CA 0.945 62.945 62.100 -0.166 0.000 1.134 186 T CB 0.273 69.082 68.868 -0.098 0.000 0.884 186 T HN 0.090 nan 8.240 nan 0.000 0.479 187 V N -0.229 119.544 119.914 -0.235 0.000 3.562 187 V HA 0.207 4.327 4.120 0.000 0.000 0.270 187 V C 0.883 176.803 176.094 -0.290 0.000 1.418 187 V CA -0.211 61.964 62.300 -0.209 0.000 1.033 187 V CB 0.369 32.111 31.823 -0.135 0.000 0.820 187 V HN 0.358 nan 8.190 nan 0.000 0.441 188 Q N 0.723 120.226 119.800 -0.495 0.000 2.450 188 Q HA -0.015 4.325 4.340 0.000 0.000 0.294 188 Q C -0.058 175.759 176.000 -0.305 0.000 1.129 188 Q CA 0.983 56.453 55.803 -0.554 0.000 0.970 188 Q CB 0.556 28.794 28.738 -0.833 0.000 1.294 188 Q HN 0.375 nan 8.270 nan 0.000 0.453 189 T N 0.309 114.730 114.554 -0.222 0.000 2.887 189 T HA 0.631 4.982 4.350 0.000 0.000 0.288 189 T C -0.192 174.429 174.700 -0.132 0.000 1.021 189 T CA 0.458 62.468 62.100 -0.150 0.000 1.000 189 T CB 1.287 70.094 68.868 -0.103 0.000 1.034 189 T HN 0.845 nan 8.240 nan 0.000 0.467 190 G N 1.145 109.876 108.800 -0.116 0.000 2.148 190 G HA2 0.392 4.353 3.960 0.000 0.000 0.120 190 G HA3 0.392 4.353 3.960 0.000 0.000 0.120 190 G C 0.446 175.275 174.900 -0.118 0.000 1.034 190 G CA -0.001 45.034 45.100 -0.108 0.000 0.710 190 G HN 1.595 nan 8.290 nan 0.000 0.495 191 G N -2.033 106.694 108.800 -0.121 0.000 2.351 191 G HA2 0.517 4.477 3.960 0.000 0.000 0.353 191 G HA3 0.517 4.477 3.960 0.000 0.000 0.353 191 G C -0.674 174.116 174.900 -0.185 0.000 1.358 191 G CA 0.270 45.292 45.100 -0.130 0.000 0.995 191 G HN 1.041 nan 8.290 nan 0.000 0.611 192 T N 0.642 115.061 114.554 -0.224 0.000 2.918 192 T HA 0.671 5.022 4.350 0.000 0.000 0.286 192 T C -0.269 174.152 174.700 -0.464 0.000 1.026 192 T CA -0.571 61.305 62.100 -0.375 0.000 1.031 192 T CB 1.424 70.001 68.868 -0.485 0.000 1.046 192 T HN 0.708 nan 8.240 nan 0.000 0.479 193 L N 3.771 124.699 121.223 -0.491 0.000 2.280 193 L HA 0.484 4.824 4.340 0.000 0.000 0.287 193 L C -1.520 175.036 176.870 -0.523 0.000 1.023 193 L CA -0.722 53.864 54.840 -0.423 0.000 0.819 193 L CB 0.390 42.282 42.059 -0.278 0.000 1.212 193 L HN 0.750 nan 8.230 nan 0.000 0.420 194 Y N 4.838 124.928 120.300 -0.349 0.000 2.385 194 Y HA 0.393 4.944 4.550 0.000 0.000 0.341 194 Y C 0.416 176.188 175.900 -0.214 0.000 0.965 194 Y CA -0.517 57.444 58.100 -0.231 0.000 1.180 194 Y CB 0.813 39.017 38.460 -0.427 0.000 1.139 194 Y HN 0.462 nan 8.280 nan 0.000 0.502 195 R N 4.266 124.793 120.500 0.044 0.000 2.233 195 R HA 0.449 4.789 4.340 0.000 0.000 0.334 195 R C -1.394 174.918 176.300 0.020 0.000 1.037 195 R CA -0.662 55.416 56.100 -0.038 0.000 0.920 195 R CB 0.202 30.468 30.300 -0.056 0.000 1.137 195 R HN 0.651 nan 8.270 nan 0.000 0.492 196 I N 3.247 123.757 120.570 -0.100 0.000 2.331 196 I HA 0.188 4.358 4.170 0.000 0.000 0.292 196 I C 0.642 176.907 176.117 0.248 0.000 0.998 196 I CA 0.016 61.335 61.300 0.032 0.000 1.267 196 I CB 1.888 39.806 38.000 -0.138 0.000 1.386 196 I HN 0.523 nan 8.210 nan 0.000 0.476 197 T N 1.610 116.391 114.554 0.379 0.000 2.932 197 T HA 0.617 4.968 4.350 0.000 0.000 0.289 197 T C -0.852 174.154 174.700 0.509 0.000 1.039 197 T CA -0.754 61.654 62.100 0.514 0.000 1.024 197 T CB 1.613 70.707 68.868 0.376 0.000 1.090 197 T HN 0.581 nan 8.240 nan 0.000 0.496 198 H N 0.804 120.032 119.070 0.262 0.000 2.658 198 H HA 0.486 5.043 4.556 0.000 0.000 0.337 198 H C 1.147 176.508 175.328 0.056 0.000 1.009 198 H CA 0.499 56.462 56.048 -0.141 0.000 1.231 198 H CB 0.945 30.236 29.762 -0.785 0.000 1.508 198 H HN 1.197 nan 8.280 nan 0.000 0.517 199 T N 2.370 116.807 114.554 -0.195 0.000 9.697 199 T HA -0.410 3.941 4.350 0.000 0.000 0.301 199 T C 0.756 175.630 174.700 0.290 0.000 1.577 199 T CA 1.995 64.084 62.100 -0.018 0.000 1.753 199 T CB -1.436 67.243 68.868 -0.316 0.000 2.069 199 T HN 0.863 nan 8.240 nan 0.000 0.499 200 N N 1.736 120.466 118.700 0.051 0.000 2.553 200 N HA 0.309 5.050 4.740 0.000 0.000 0.298 200 N C -0.923 174.628 175.510 0.069 0.000 1.596 200 N CA -0.027 53.081 53.050 0.097 0.000 0.910 200 N CB 0.260 38.794 38.487 0.077 0.000 1.336 200 N HN 0.774 nan 8.380 nan 0.000 0.497 201 D N 0.896 121.352 120.400 0.094 0.000 2.583 201 D HA -0.107 4.533 4.640 0.000 0.000 0.232 201 D C 1.127 177.522 176.300 0.157 0.000 1.128 201 D CA 0.064 54.184 54.000 0.200 0.000 0.859 201 D CB 0.784 41.824 40.800 0.401 0.000 1.169 201 D HN 0.393 nan 8.370 nan 0.000 0.481 202 I N 3.811 124.444 120.570 0.106 0.000 2.394 202 I HA -0.226 3.945 4.170 0.000 0.000 0.251 202 I C 1.771 177.906 176.117 0.029 0.000 1.136 202 I CA 0.537 61.865 61.300 0.047 0.000 1.425 202 I CB 0.291 38.300 38.000 0.015 0.000 1.079 202 I HN 0.319 nan 8.210 nan 0.000 0.425 203 V N 2.372 122.292 119.914 0.010 0.000 2.343 203 V HA -0.134 3.986 4.120 0.000 0.000 0.247 203 V C -0.582 175.558 176.094 0.077 0.000 1.051 203 V CA 1.852 64.138 62.300 -0.023 0.000 1.036 203 V CB -2.135 29.568 31.823 -0.200 0.000 0.654 203 V HN 0.393 nan 8.190 nan 0.000 0.451 204 P HA -0.070 nan 4.420 nan 0.000 0.234 204 P C 1.114 178.558 177.300 0.239 0.000 1.167 204 P CA 0.922 64.163 63.100 0.235 0.000 0.763 204 P CB -0.124 31.691 31.700 0.193 0.000 0.835 205 R N -1.371 119.193 120.500 0.107 0.000 2.317 205 R HA 0.228 4.568 4.340 0.000 0.000 0.208 205 R C -0.096 176.176 176.300 -0.047 0.000 0.914 205 R CA 0.105 56.230 56.100 0.042 0.000 1.060 205 R CB -0.076 30.233 30.300 0.015 0.000 1.015 205 R HN 0.186 nan 8.270 nan 0.000 0.498 206 L N 0.730 121.909 121.223 -0.074 0.000 2.333 206 L HA 0.537 4.877 4.340 0.000 0.000 0.263 206 L C -2.428 174.290 176.870 -0.253 0.000 1.014 206 L CA -3.001 51.728 54.840 -0.185 0.000 0.820 206 L CB 1.654 43.614 42.059 -0.164 0.000 1.352 206 L HN -0.230 nan 8.230 nan 0.000 0.421 207 P HA 0.216 nan 4.420 nan 0.000 0.272 207 P C -2.528 174.517 177.300 -0.425 0.000 1.240 207 P CA -1.048 61.757 63.100 -0.491 0.000 0.791 207 P CB -0.305 31.015 31.700 -0.633 0.000 0.978 208 P HA 0.032 nan 4.420 nan 0.000 0.269 208 P C 0.861 177.998 177.300 -0.271 0.000 1.211 208 P CA 0.297 63.106 63.100 -0.485 0.000 0.781 208 P CB 0.373 31.591 31.700 -0.803 0.000 0.877 209 R N 1.377 121.802 120.500 -0.126 0.000 2.148 209 R HA -0.126 4.214 4.340 0.000 0.000 0.223 209 R C 1.555 177.876 176.300 0.035 0.000 1.088 209 R CA 1.307 57.406 56.100 -0.001 0.000 0.985 209 R CB -0.371 29.930 30.300 0.002 0.000 0.880 209 R HN 0.545 nan 8.270 nan 0.000 0.451 210 E N 0.392 120.581 120.200 -0.017 0.000 2.267 210 E HA -0.141 4.209 4.350 0.000 0.000 0.197 210 E C 1.020 177.814 176.600 0.322 0.000 0.998 210 E CA 1.034 57.492 56.400 0.098 0.000 0.830 210 E CB -0.212 29.541 29.700 0.089 0.000 0.751 210 E HN 0.434 nan 8.360 nan 0.000 0.491 211 F N -0.516 119.517 119.950 0.138 0.000 2.773 211 F HA 0.245 4.772 4.527 0.000 0.000 0.304 211 F C 1.191 177.089 175.800 0.164 0.000 1.129 211 F CA -0.145 57.975 58.000 0.200 0.000 1.378 211 F CB 0.313 39.501 39.000 0.313 0.000 1.095 211 F HN 0.112 nan 8.300 nan 0.000 0.565 212 G N 0.393 109.342 108.800 0.249 0.000 2.203 212 G HA2 -0.292 3.669 3.960 0.000 0.000 0.231 212 G HA3 -0.292 3.669 3.960 0.000 0.000 0.231 212 G C -0.599 174.257 174.900 -0.073 0.000 1.058 212 G CA -0.599 44.535 45.100 0.056 0.000 0.781 212 G HN 0.367 nan 8.290 nan 0.000 0.496 213 Y N -0.131 120.205 120.300 0.060 0.000 2.487 213 Y HA 0.769 5.320 4.550 0.000 0.000 0.337 213 Y C 0.695 176.587 175.900 -0.014 0.000 1.076 213 Y CA -0.366 57.753 58.100 0.032 0.000 1.115 213 Y CB 2.459 40.924 38.460 0.008 0.000 1.235 213 Y HN 0.194 nan 8.280 nan 0.000 0.468 214 S N 0.264 116.046 115.700 0.137 0.000 2.579 214 S HA 0.390 4.860 4.470 0.000 0.000 0.272 214 S C -1.862 172.739 174.600 0.002 0.000 1.141 214 S CA -0.730 57.505 58.200 0.058 0.000 0.843 214 S CB 0.907 64.146 63.200 0.065 0.000 1.122 214 S HN 0.532 nan 8.310 nan 0.000 0.468 215 H N 1.535 120.638 119.070 0.055 0.000 2.458 215 H HA 0.458 5.014 4.556 0.000 0.000 0.330 215 H C 0.525 175.845 175.328 -0.013 0.000 1.111 215 H CA -0.252 55.809 56.048 0.021 0.000 1.245 215 H CB 1.545 31.309 29.762 0.004 0.000 1.456 215 H HN 0.742 nan 8.280 nan 0.000 0.488 216 S N 2.144 117.922 115.700 0.130 0.000 2.617 216 S HA 0.194 4.664 4.470 0.000 0.000 0.255 216 S C 0.569 175.159 174.600 -0.017 0.000 1.318 216 S CA -0.651 57.555 58.200 0.009 0.000 0.978 216 S CB 1.102 64.264 63.200 -0.063 0.000 0.961 216 S HN 0.520 nan 8.310 nan 0.000 0.582 217 S N 0.825 116.488 115.700 -0.062 0.000 2.568 217 S HA 0.759 5.229 4.470 0.000 0.000 0.293 217 S C -2.758 171.774 174.600 -0.114 0.000 1.089 217 S CA -1.587 56.561 58.200 -0.086 0.000 0.945 217 S CB 1.345 64.502 63.200 -0.071 0.000 1.077 217 S HN 0.748 nan 8.310 nan 0.000 0.485 218 P HA 0.422 nan 4.420 nan 0.000 0.321 218 P C -1.368 175.817 177.300 -0.192 0.000 1.304 218 P CA -0.454 62.538 63.100 -0.180 0.000 0.759 218 P CB 0.563 32.100 31.700 -0.270 0.000 1.385 219 E N -0.706 119.354 120.200 -0.233 0.000 2.234 219 E HA 0.305 4.655 4.350 0.000 0.000 0.266 219 E C -1.536 174.964 176.600 -0.167 0.000 0.877 219 E CA -0.693 55.621 56.400 -0.143 0.000 0.758 219 E CB 1.009 30.640 29.700 -0.115 0.000 1.170 219 E HN 0.272 nan 8.360 nan 0.000 0.415 220 Y N 3.462 123.851 120.300 0.148 0.000 2.504 220 Y HA 0.231 4.782 4.550 0.000 0.000 0.339 220 Y C -0.695 175.383 175.900 0.296 0.000 0.974 220 Y CA -0.710 57.544 58.100 0.257 0.000 1.232 220 Y CB 0.513 39.161 38.460 0.313 0.000 1.108 220 Y HN 0.507 nan 8.280 nan 0.000 0.509 221 W N 6.692 128.107 121.300 0.193 0.000 2.342 221 W HA 0.479 5.139 4.660 0.000 0.000 0.310 221 W C -0.837 175.785 176.519 0.173 0.000 1.128 221 W CA -1.673 55.761 57.345 0.147 0.000 1.322 221 W CB 0.304 29.814 29.460 0.083 0.000 1.251 221 W HN 0.367 nan 8.180 nan 0.000 0.439 222 I N 8.526 129.064 120.570 -0.054 0.000 2.421 222 I HA -0.001 4.169 4.170 0.000 0.000 0.291 222 I C 1.330 177.140 176.117 -0.512 0.000 1.089 222 I CA 0.145 61.318 61.300 -0.212 0.000 1.354 222 I CB 0.673 38.514 38.000 -0.264 0.000 1.413 222 I HN 0.516 nan 8.210 nan 0.000 0.513 223 K N 3.362 123.424 120.400 -0.564 0.000 2.367 223 K HA 0.130 4.451 4.320 0.000 0.000 0.194 223 K C 0.555 176.971 176.600 -0.307 0.000 1.027 223 K CA -0.281 55.559 56.287 -0.745 0.000 1.075 223 K CB 0.187 32.174 32.500 -0.855 0.000 0.845 223 K HN 0.540 nan 8.250 nan 0.000 0.529 224 S N 0.721 116.325 115.700 -0.161 0.000 2.572 224 S HA 0.345 4.815 4.470 0.000 0.000 0.279 224 S C 0.827 175.449 174.600 0.038 0.000 1.341 224 S CA -0.646 57.517 58.200 -0.060 0.000 1.043 224 S CB 1.175 64.355 63.200 -0.033 0.000 0.887 224 S HN 0.339 nan 8.310 nan 0.000 0.516 225 G N 1.109 109.921 108.800 0.019 0.000 2.570 225 G HA2 0.424 4.384 3.960 0.000 0.000 0.276 225 G HA3 0.424 4.384 3.960 0.000 0.000 0.276 225 G C -0.303 174.606 174.900 0.015 0.000 1.346 225 G CA -0.746 44.384 45.100 0.050 0.000 1.034 225 G HN 0.792 nan 8.290 nan 0.000 0.512 226 T N 0.782 115.288 114.554 -0.080 0.000 2.832 226 T HA 0.362 4.713 4.350 0.000 0.000 0.296 226 T C 1.140 175.290 174.700 -0.917 0.000 0.968 226 T CA 0.077 61.929 62.100 -0.413 0.000 1.107 226 T CB 0.661 69.439 68.868 -0.150 0.000 0.916 226 T HN 0.607 nan 8.240 nan 0.000 0.517 227 L N 0.380 120.302 121.223 -2.168 0.000 4.800 227 L HA -0.156 4.185 4.340 0.000 0.000 0.400 227 L C 0.632 177.015 176.870 -0.811 0.000 0.857 227 L CA 0.353 54.119 54.840 -1.789 0.000 1.908 227 L CB -1.775 39.767 42.059 -0.862 0.000 1.598 227 L HN 0.619 nan 8.230 nan 0.000 0.593 228 V N -0.454 119.186 119.914 -0.457 0.000 2.539 228 V HA 0.683 4.803 4.120 0.000 0.000 0.292 228 V C -1.985 174.234 176.094 0.208 0.000 1.045 228 V CA -1.353 60.901 62.300 -0.077 0.000 0.945 228 V CB 1.489 33.273 31.823 -0.065 0.000 0.993 228 V HN -0.065 nan 8.190 nan 0.000 0.464 229 P HA 0.340 nan 4.420 nan 0.000 0.274 229 P C -0.828 176.590 177.300 0.197 0.000 1.237 229 P CA -0.220 63.043 63.100 0.270 0.000 0.793 229 P CB 0.794 32.611 31.700 0.195 0.000 0.977 230 V N 1.211 121.260 119.914 0.226 0.000 2.472 230 V HA 0.535 4.656 4.120 0.000 0.000 0.290 230 V C 0.637 176.974 176.094 0.405 0.000 1.037 230 V CA -0.246 62.197 62.300 0.237 0.000 0.908 230 V CB 1.295 33.175 31.823 0.096 0.000 0.985 230 V HN 0.776 nan 8.190 nan 0.000 0.454 231 T N 1.002 115.692 114.554 0.227 0.000 2.930 231 T HA 0.450 4.801 4.350 0.000 0.000 0.290 231 T C 0.873 175.554 174.700 -0.032 0.000 1.052 231 T CA -0.916 61.142 62.100 -0.070 0.000 1.017 231 T CB 1.668 70.478 68.868 -0.096 0.000 1.137 231 T HN 0.660 nan 8.240 nan 0.000 0.511 232 R N 0.845 121.125 120.500 -0.366 0.000 2.285 232 R HA 0.006 4.346 4.340 0.000 0.000 0.213 232 R C 0.884 177.227 176.300 0.071 0.000 1.068 232 R CA 1.122 57.211 56.100 -0.019 0.000 1.004 232 R CB -0.770 29.462 30.300 -0.114 0.000 0.873 232 R HN 0.534 nan 8.270 nan 0.000 0.467 233 N N 0.382 119.093 118.700 0.019 0.000 2.398 233 N HA -0.021 4.719 4.740 0.000 0.000 0.188 233 N C 0.287 175.834 175.510 0.062 0.000 1.122 233 N CA 0.364 53.439 53.050 0.042 0.000 0.866 233 N CB 0.396 38.888 38.487 0.008 0.000 0.970 233 N HN 0.217 nan 8.380 nan 0.000 0.462 234 D N -0.244 120.208 120.400 0.088 0.000 2.388 234 D HA 0.125 4.765 4.640 0.000 0.000 0.208 234 D C 0.131 176.473 176.300 0.069 0.000 1.035 234 D CA 0.244 54.275 54.000 0.050 0.000 0.875 234 D CB 0.994 41.814 40.800 0.034 0.000 0.984 234 D HN 0.225 nan 8.370 nan 0.000 0.508 235 I N 1.810 122.500 120.570 0.199 0.000 2.352 235 I HA 0.073 4.243 4.170 0.000 0.000 0.290 235 I C -0.147 176.153 176.117 0.305 0.000 1.036 235 I CA -0.250 61.226 61.300 0.293 0.000 1.336 235 I CB 1.559 39.854 38.000 0.492 0.000 1.407 235 I HN -0.381 nan 8.210 nan 0.000 0.497 236 V N 6.995 127.097 119.914 0.313 0.000 2.581 236 V HA 0.309 4.429 4.120 0.000 0.000 0.303 236 V C 0.052 176.321 176.094 0.292 0.000 1.041 236 V CA -0.907 61.575 62.300 0.303 0.000 0.907 236 V CB 2.020 34.041 31.823 0.329 0.000 0.994 236 V HN 0.599 nan 8.190 nan 0.000 0.442 237 K N 3.939 124.446 120.400 0.178 0.000 2.253 237 K HA 0.578 4.899 4.320 0.000 0.000 0.277 237 K C -1.355 175.217 176.600 -0.046 0.000 1.053 237 K CA -0.473 55.796 56.287 -0.030 0.000 0.892 237 K CB 0.711 33.175 32.500 -0.060 0.000 1.102 237 K HN 0.503 nan 8.250 nan 0.000 0.469 238 I N 3.600 124.110 120.570 -0.101 0.000 2.362 238 I HA 0.229 4.399 4.170 0.000 0.000 0.289 238 I C -0.219 175.822 176.117 -0.126 0.000 0.994 238 I CA -0.312 60.935 61.300 -0.087 0.000 1.158 238 I CB 1.823 39.765 38.000 -0.096 0.000 1.315 238 I HN 0.617 nan 8.210 nan 0.000 0.451 239 E N 3.488 123.631 120.200 -0.095 0.000 2.212 239 E HA 0.817 5.167 4.350 0.000 0.000 0.270 239 E C -0.507 176.051 176.600 -0.070 0.000 0.956 239 E CA -0.684 55.661 56.400 -0.090 0.000 0.825 239 E CB 1.759 31.416 29.700 -0.072 0.000 1.167 239 E HN 0.833 nan 8.360 nan 0.000 0.400 240 G N 1.997 110.759 108.800 -0.063 0.000 2.906 240 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 240 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 240 G C -0.621 174.256 174.900 -0.038 0.000 1.170 240 G CA -0.908 44.165 45.100 -0.045 0.000 0.775 240 G HN 0.504 nan 8.290 nan 0.000 0.630 241 I N 2.356 122.914 120.570 -0.021 0.000 2.587 241 I HA 0.090 4.260 4.170 0.000 0.000 0.284 241 I C 0.634 176.758 176.117 0.011 0.000 1.134 241 I CA 0.611 61.912 61.300 0.001 0.000 1.410 241 I CB 0.438 38.443 38.000 0.009 0.000 1.392 241 I HN 0.698 nan 8.210 nan 0.000 0.545 242 D N 3.752 124.173 120.400 0.035 0.000 2.907 242 D HA -0.153 4.487 4.640 0.000 0.000 0.226 242 D C 0.288 176.585 176.300 -0.004 0.000 1.141 242 D CA 0.919 54.943 54.000 0.039 0.000 0.779 242 D CB -0.951 39.871 40.800 0.037 0.000 1.095 242 D HN 0.678 nan 8.370 nan 0.000 0.430 243 A N 0.364 123.165 122.820 -0.032 0.000 2.483 243 A HA 0.465 4.785 4.320 0.000 0.000 0.238 243 A C 1.209 178.736 177.584 -0.096 0.000 1.070 243 A CA 0.849 52.846 52.037 -0.066 0.000 0.770 243 A CB 0.479 19.426 19.000 -0.087 0.000 1.008 243 A HN 0.326 nan 8.150 nan 0.000 0.497 244 T N -1.321 113.170 114.554 -0.105 0.000 2.937 244 T HA 0.695 5.045 4.350 0.000 0.000 0.283 244 T C 1.047 175.627 174.700 -0.201 0.000 1.012 244 T CA 0.351 62.368 62.100 -0.139 0.000 0.997 244 T CB 1.464 70.274 68.868 -0.097 0.000 1.136 244 T HN 2.412 nan 8.240 nan 0.000 0.551 245 G N -0.279 108.360 108.800 -0.268 0.000 2.345 245 G HA2 -0.113 3.848 3.960 0.000 0.000 0.218 245 G HA3 -0.113 3.848 3.960 0.000 0.000 0.218 245 G C 0.751 175.218 174.900 -0.722 0.000 1.058 245 G CA 0.310 45.207 45.100 -0.339 0.000 0.632 245 G HN 1.275 nan 8.290 nan 0.000 0.508 246 G N 0.531 108.868 108.800 -0.771 0.000 3.022 246 G HA2 0.320 4.281 3.960 0.000 0.000 0.157 246 G HA3 0.320 4.281 3.960 0.000 0.000 0.157 246 G C 1.031 175.008 174.900 -1.539 0.000 1.691 246 G CA 1.150 45.394 45.100 -1.427 0.000 1.079 246 G HN 0.788 nan 8.290 nan 0.000 0.549 247 N N 0.035 118.182 118.700 -0.922 0.000 2.142 247 N HA -0.147 4.594 4.740 0.000 0.000 0.186 247 N C 1.124 176.531 175.510 -0.172 0.000 1.023 247 N CA 1.104 54.005 53.050 -0.249 0.000 0.852 247 N CB -0.213 38.309 38.487 0.057 0.000 0.998 247 N HN 0.317 nan 8.380 nan 0.000 0.424 248 N N 1.166 119.752 118.700 -0.191 0.000 2.744 248 N HA 0.014 4.754 4.740 0.000 0.000 0.290 248 N C -1.543 173.891 175.510 -0.127 0.000 1.206 248 N CA 0.148 53.135 53.050 -0.105 0.000 1.119 248 N CB -0.237 38.212 38.487 -0.065 0.000 1.449 248 N HN 0.368 nan 8.380 nan 0.000 0.514 249 Q N 1.441 121.177 119.800 -0.106 0.000 2.413 249 Q HA 0.456 4.796 4.340 0.000 0.000 0.276 249 Q C -2.507 173.467 176.000 -0.044 0.000 1.099 249 Q CA -2.164 53.587 55.803 -0.088 0.000 0.814 249 Q CB 1.976 30.652 28.738 -0.103 0.000 1.379 249 Q HN 0.406 nan 8.270 nan 0.000 0.436 250 P HA 0.040 nan 4.420 nan 0.000 0.273 250 P C -1.372 175.922 177.300 -0.010 0.000 1.319 250 P CA 0.225 63.313 63.100 -0.021 0.000 0.885 250 P CB -0.047 31.641 31.700 -0.020 0.000 1.015 251 N N 2.188 120.885 118.700 -0.004 0.000 3.545 251 N HA 0.139 4.879 4.740 0.000 0.000 0.227 251 N C -1.069 174.446 175.510 0.009 0.000 1.380 251 N CA -0.885 52.169 53.050 0.006 0.000 0.892 251 N CB -0.217 38.279 38.487 0.015 0.000 1.441 251 N HN -0.093 nan 8.380 nan 0.000 0.497 252 I N 1.129 121.706 120.570 0.012 0.000 2.662 252 I HA 0.164 4.334 4.170 0.000 0.000 0.285 252 I C -1.568 174.560 176.117 0.018 0.000 1.161 252 I CA -0.698 60.609 61.300 0.012 0.000 1.415 252 I CB -0.390 37.617 38.000 0.012 0.000 1.385 252 I HN 0.449 nan 8.210 nan 0.000 0.552 253 P HA 0.247 nan 4.420 nan 0.000 0.279 253 P C -1.055 176.261 177.300 0.028 0.000 1.282 253 P CA -0.334 62.782 63.100 0.026 0.000 0.788 253 P CB 0.908 32.621 31.700 0.022 0.000 1.139 254 D N -1.525 118.898 120.400 0.038 0.000 2.661 254 D HA 0.311 4.952 4.640 0.000 0.000 0.228 254 D C 0.665 177.007 176.300 0.071 0.000 1.183 254 D CA -0.587 53.437 54.000 0.040 0.000 0.844 254 D CB 1.090 41.903 40.800 0.021 0.000 1.555 254 D HN -0.074 nan 8.370 nan 0.000 0.453 255 I N 2.536 123.152 120.570 0.077 0.000 2.512 255 I HA 0.090 4.260 4.170 0.000 0.000 0.247 255 I C -0.917 175.305 176.117 0.176 0.000 1.094 255 I CA 0.076 61.444 61.300 0.114 0.000 1.427 255 I CB -2.223 35.829 38.000 0.087 0.000 1.149 255 I HN 0.460 nan 8.210 nan 0.000 0.438 256 P HA -0.096 nan 4.420 nan 0.000 0.222 256 P C 1.519 178.947 177.300 0.213 0.000 1.147 256 P CA 1.574 64.764 63.100 0.150 0.000 0.790 256 P CB 0.100 31.847 31.700 0.079 0.000 0.780 257 A N 0.096 123.026 122.820 0.183 0.000 1.940 257 A HA -0.250 4.071 4.320 0.000 0.000 0.219 257 A C 2.281 180.106 177.584 0.401 0.000 1.176 257 A CA 1.982 54.133 52.037 0.189 0.000 0.631 257 A CB -1.964 16.991 19.000 -0.075 0.000 0.814 257 A HN 0.215 nan 8.150 nan 0.000 0.446 258 H N -0.746 118.520 119.070 0.327 0.000 2.456 258 H HA -0.026 4.530 4.556 0.001 0.000 0.296 258 H C 1.357 177.031 175.328 0.578 0.000 1.079 258 H CA 1.329 57.684 56.048 0.511 0.000 1.322 258 H CB 0.014 29.985 29.762 0.348 0.000 1.388 258 H HN 0.300 nan 8.280 nan 0.000 0.538 259 L N -0.763 120.679 121.223 0.365 0.000 2.418 259 L HA -0.015 4.325 4.340 0.000 0.000 0.218 259 L C 0.577 177.582 176.870 0.226 0.000 1.125 259 L CA 0.545 55.505 54.840 0.200 0.000 0.835 259 L CB -0.954 41.211 42.059 0.176 0.000 0.953 259 L HN 0.477 nan 8.230 nan 0.000 0.454 260 W N 0.278 121.621 121.300 0.072 0.000 2.309 260 W HA 0.235 4.895 4.660 0.000 0.000 0.332 260 W C -1.279 175.016 176.519 -0.374 0.000 0.962 260 W CA -0.612 56.669 57.345 -0.106 0.000 1.497 260 W CB 0.610 30.001 29.460 -0.115 0.000 1.308 260 W HN -0.008 nan 8.180 nan 0.000 0.384 261 Y N 6.909 126.860 120.300 -0.582 0.000 2.805 261 Y HA 0.173 4.724 4.550 0.000 0.000 0.339 261 Y C 0.090 175.610 175.900 -0.633 0.000 1.012 261 Y CA -0.511 57.263 58.100 -0.545 0.000 1.262 261 Y CB -0.163 38.172 38.460 -0.209 0.000 1.100 261 Y HN 0.395 nan 8.280 nan 0.000 0.559 262 F N -0.554 118.956 119.950 -0.733 0.000 2.571 262 F HA -0.254 4.273 4.527 0.000 0.000 0.515 262 F C 0.985 176.235 175.800 -0.916 0.000 0.532 262 F CA 1.160 58.793 58.000 -0.613 0.000 1.158 262 F CB -1.408 37.348 39.000 -0.406 0.000 1.848 262 F HN 0.584 nan 8.300 nan 0.000 0.266 263 G N -0.607 107.409 108.800 -1.306 0.000 2.316 263 G HA2 0.443 4.403 3.960 0.000 0.000 0.296 263 G HA3 0.443 4.403 3.960 0.000 0.000 0.296 263 G C -1.240 173.086 174.900 -0.956 0.000 1.399 263 G CA -0.814 43.411 45.100 -1.458 0.000 0.833 263 G HN 0.210 nan 8.290 nan 0.000 0.565 264 L N 0.643 121.618 121.223 -0.413 0.000 2.559 264 L HA 0.363 4.703 4.340 0.000 0.000 0.274 264 L C 0.177 176.923 176.870 -0.207 0.000 1.205 264 L CA 0.276 55.079 54.840 -0.060 0.000 0.907 264 L CB 0.501 42.615 42.059 0.092 0.000 1.153 264 L HN 0.530 nan 8.230 nan 0.000 0.490 265 I N 2.556 122.973 120.570 -0.255 0.000 2.534 265 I HA 0.533 4.704 4.170 0.000 0.000 0.288 265 I C 0.623 176.372 176.117 -0.614 0.000 1.077 265 I CA 0.158 61.200 61.300 -0.430 0.000 1.051 265 I CB 1.623 39.317 38.000 -0.510 0.000 1.234 265 I HN 0.725 nan 8.210 nan 0.000 0.425 266 G N 3.597 111.916 108.800 -0.802 0.000 2.195 266 G HA2 -0.317 3.643 3.960 0.000 0.000 0.246 266 G HA3 -0.317 3.643 3.960 0.000 0.000 0.246 266 G C 0.696 175.176 174.900 -0.700 0.000 0.984 266 G CA 0.553 44.812 45.100 -1.403 0.000 0.633 266 G HN 0.957 nan 8.290 nan 0.000 0.525 267 T N -2.526 111.821 114.554 -0.345 0.000 3.086 267 T HA 0.352 4.702 4.350 0.000 0.000 0.250 267 T C 1.276 175.924 174.700 -0.087 0.000 1.074 267 T CA 0.701 62.711 62.100 -0.151 0.000 0.988 267 T CB -0.057 68.767 68.868 -0.072 0.000 0.988 267 T HN 1.020 nan 8.240 nan 0.000 0.530 268 c N 4.070 122.617 118.600 -0.088 0.000 2.663 268 c HA 0.419 4.990 4.570 0.000 0.000 0.398 268 c C 0.976 175.092 174.090 0.043 0.000 1.356 268 c CA -1.080 55.251 56.329 0.003 0.000 1.629 268 c CB -1.970 40.575 42.510 0.059 0.000 2.402 268 c HN 0.474 nan 8.230 nan 0.000 0.598 269 L N 0.000 121.241 121.223 0.030 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.864 54.840 0.040 0.000 0.813 269 L CB 0.000 42.074 42.059 0.025 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502