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 3h6h_1_A DATA FIRST_RESID 2 DATA SEQUENCE THVLRFGGIF EYVESGPMGA EELAFRFAVN TINRNRTLLP NTTLTYDTQK DATA SEQUENCE INLYDSFEAS KKAcDQLSLG VAAIFGPSHS SSANAVQSIC NALGVPHIQT DATA SEQUENCE RWKHQVSDNK DSFYVSLYPD FSSLSRAILD LVQFFKWKTV TVVYDDSTGL DATA SEQUENCE IRLQELIKAP SRYNLRLKIR QLPADTKDAK PLLKEMKRGK EFHVIFDCSH DATA SEQUENCE EMAAGILKQA LAMGMMTEYY HYIFTTLDLF ALDVEPYRYS GVNMTGFRIL DATA SEQUENCE NTENTQVSSI IEKWSMERLQ APPKPDSGLL DGFMTTDAAL MYDAVHVVSV DATA SEQUENCE AVQQFPQMTV SSLQcNRHKP WRFGTRFMSL IKEAHWEGLT GRITFNKTNG DATA SEQUENCE LRTDFDLDVI SLKEEGLEKI GTWDPASGLN MTE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.734 174.700 0.057 0.000 1.109 2 T CA 0.000 62.108 62.100 0.013 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 3 H N 3.914 122.939 119.070 -0.075 0.000 2.589 3 H HA 0.720 5.276 4.556 -0.000 0.000 0.351 3 H C -1.357 173.906 175.328 -0.108 0.000 1.074 3 H CA -0.829 55.165 56.048 -0.091 0.000 1.203 3 H CB 1.993 31.695 29.762 -0.100 0.000 1.558 3 H HN 0.455 nan 8.280 nan 0.000 0.522 4 V N 6.538 126.345 119.914 -0.179 0.000 2.383 4 V HA 0.160 4.280 4.120 -0.000 0.000 0.275 4 V C -0.641 175.133 176.094 -0.533 0.000 1.036 4 V CA -0.461 61.649 62.300 -0.317 0.000 0.889 4 V CB 1.057 32.792 31.823 -0.147 0.000 0.985 4 V HN 0.474 nan 8.190 nan 0.000 0.459 5 L N 7.409 128.294 121.223 -0.564 0.000 2.376 5 L HA 0.637 4.977 4.340 -0.000 0.000 0.275 5 L C -0.357 176.257 176.870 -0.426 0.000 0.987 5 L CA -0.499 54.040 54.840 -0.501 0.000 0.828 5 L CB 1.678 43.399 42.059 -0.563 0.000 1.249 5 L HN 0.741 nan 8.230 nan 0.000 0.409 6 R N 4.349 124.691 120.500 -0.264 0.000 2.343 6 R HA 0.635 4.975 4.340 -0.000 0.000 0.320 6 R C -1.563 174.780 176.300 0.071 0.000 0.956 6 R CA -0.387 55.622 56.100 -0.152 0.000 0.836 6 R CB 0.736 30.998 30.300 -0.063 0.000 1.151 6 R HN 0.341 nan 8.270 nan 0.000 0.450 7 F N 1.869 121.951 119.950 0.220 0.000 2.379 7 F HA 0.556 5.083 4.527 -0.000 0.000 0.332 7 F C 1.158 177.202 175.800 0.407 0.000 1.096 7 F CA -0.944 57.283 58.000 0.379 0.000 1.105 7 F CB 1.715 41.043 39.000 0.547 0.000 1.189 7 F HN 0.706 nan 8.300 nan 0.000 0.515 8 G N -0.225 108.900 108.800 0.541 0.000 2.400 8 G HA2 0.600 4.559 3.960 -0.000 0.000 0.333 8 G HA3 0.600 4.559 3.960 -0.000 0.000 0.333 8 G C -0.757 174.247 174.900 0.172 0.000 1.143 8 G CA -0.819 44.470 45.100 0.315 0.000 0.914 8 G HN 0.915 nan 8.290 nan 0.000 0.480 9 G N -0.141 108.599 108.800 -0.100 0.000 2.662 9 G HA2 0.565 4.525 3.960 -0.000 0.000 0.302 9 G HA3 0.565 4.525 3.960 -0.000 0.000 0.302 9 G C -0.985 173.500 174.900 -0.691 0.000 1.389 9 G CA -0.622 44.088 45.100 -0.650 0.000 0.998 9 G HN 0.643 nan 8.290 nan 0.000 0.502 10 I N 1.593 121.632 120.570 -0.885 0.000 2.389 10 I HA 0.520 4.690 4.170 -0.000 0.000 0.288 10 I C -0.907 174.774 176.117 -0.727 0.000 0.999 10 I CA -0.491 60.471 61.300 -0.563 0.000 1.129 10 I CB 1.478 39.320 38.000 -0.263 0.000 1.288 10 I HN 0.250 nan 8.210 nan 0.000 0.444 11 F N 2.811 122.767 119.950 0.011 0.000 2.664 11 F HA 0.383 4.910 4.527 -0.000 0.000 0.329 11 F C 0.426 176.279 175.800 0.089 0.000 1.090 11 F CA -1.036 56.991 58.000 0.045 0.000 0.978 11 F CB 1.014 40.035 39.000 0.035 0.000 1.378 11 F HN 0.391 nan 8.300 nan 0.000 0.495 12 E N 0.577 120.982 120.200 0.341 0.000 2.373 12 E HA 0.070 4.419 4.350 -0.000 0.000 0.267 12 E C -1.657 175.101 176.600 0.262 0.000 1.032 12 E CA -0.374 56.178 56.400 0.253 0.000 0.889 12 E CB 0.666 30.495 29.700 0.215 0.000 0.984 12 E HN 0.542 nan 8.360 nan 0.000 0.425 13 Y N 4.363 124.721 120.300 0.097 0.000 2.336 13 Y HA 0.329 4.879 4.550 -0.000 0.000 0.335 13 Y C -1.022 174.917 175.900 0.066 0.000 1.046 13 Y CA -0.758 57.385 58.100 0.072 0.000 1.198 13 Y CB 0.996 39.482 38.460 0.043 0.000 1.182 13 Y HN 0.324 nan 8.280 nan 0.000 0.502 14 V N 7.358 127.032 119.914 -0.401 0.000 2.289 14 V HA 0.178 4.298 4.120 -0.000 0.000 0.272 14 V C -0.337 175.414 176.094 -0.571 0.000 1.026 14 V CA -0.973 61.108 62.300 -0.364 0.000 0.807 14 V CB 0.967 32.700 31.823 -0.151 0.000 1.044 14 V HN 0.755 nan 8.190 nan 0.000 0.443 15 E N 2.781 122.572 120.200 -0.682 0.000 2.044 15 E HA 0.333 4.682 4.350 -0.000 0.000 0.282 15 E C -0.066 176.424 176.600 -0.183 0.000 1.031 15 E CA -0.079 56.053 56.400 -0.447 0.000 0.824 15 E CB 0.944 30.457 29.700 -0.313 0.000 1.076 15 E HN 0.532 nan 8.360 nan 0.000 0.395 16 S N 3.342 118.966 115.700 -0.126 0.000 2.794 16 S HA 0.324 4.794 4.470 -0.000 0.000 0.244 16 S C 0.276 174.823 174.600 -0.089 0.000 1.045 16 S CA -0.098 58.024 58.200 -0.129 0.000 1.114 16 S CB 0.184 63.346 63.200 -0.063 0.000 1.085 16 S HN 0.655 nan 8.310 nan 0.000 0.488 17 G N 2.440 111.185 108.800 -0.092 0.000 2.467 17 G HA2 0.391 4.350 3.960 -0.000 0.000 0.243 17 G HA3 0.391 4.350 3.960 -0.000 0.000 0.243 17 G C -2.533 172.333 174.900 -0.057 0.000 1.521 17 G CA -0.652 44.411 45.100 -0.062 0.000 1.055 17 G HN 0.452 nan 8.290 nan 0.000 0.553 18 P HA 0.267 nan 4.420 nan 0.000 0.276 18 P C 0.227 177.503 177.300 -0.039 0.000 1.244 18 P CA -0.526 62.547 63.100 -0.046 0.000 0.801 18 P CB 0.744 32.413 31.700 -0.051 0.000 1.006 19 M N 0.105 119.684 119.600 -0.035 0.000 2.252 19 M HA 0.371 4.850 4.480 -0.000 0.000 0.333 19 M C 0.533 176.824 176.300 -0.015 0.000 1.111 19 M CA 0.075 55.361 55.300 -0.023 0.000 1.140 19 M CB -0.112 32.472 32.600 -0.028 0.000 1.538 19 M HN 0.343 nan 8.290 nan 0.000 0.448 20 G N 1.550 110.356 108.800 0.011 0.000 2.750 20 G HA2 0.342 4.302 3.960 -0.000 0.000 0.250 20 G HA3 0.342 4.302 3.960 -0.000 0.000 0.250 20 G C 0.703 175.645 174.900 0.070 0.000 1.230 20 G CA -0.154 44.977 45.100 0.051 0.000 0.883 20 G HN 1.064 nan 8.290 nan 0.000 0.573 21 A N -0.632 122.280 122.820 0.152 0.000 1.970 21 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 21 A C 2.074 179.834 177.584 0.294 0.000 1.170 21 A CA 1.778 53.996 52.037 0.302 0.000 0.645 21 A CB -0.267 18.941 19.000 0.347 0.000 0.816 21 A HN 0.747 nan 8.150 nan 0.000 0.447 22 E N -0.498 119.796 120.200 0.158 0.000 2.028 22 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 22 E C 2.028 178.552 176.600 -0.127 0.000 0.988 22 E CA 1.196 57.667 56.400 0.119 0.000 0.799 22 E CB -0.128 29.713 29.700 0.235 0.000 0.755 22 E HN 0.772 nan 8.360 nan 0.000 0.447 23 E N 0.731 120.608 120.200 -0.538 0.000 2.160 23 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 23 E C 2.094 178.498 176.600 -0.327 0.000 0.991 23 E CA 0.623 56.346 56.400 -1.128 0.000 0.810 23 E CB -0.012 29.134 29.700 -0.924 0.000 0.742 23 E HN 0.236 nan 8.360 nan 0.000 0.466 24 L N -0.045 121.156 121.223 -0.036 0.000 2.109 24 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 24 L C 2.417 179.531 176.870 0.406 0.000 1.086 24 L CA 1.127 56.044 54.840 0.128 0.000 0.760 24 L CB -0.306 41.785 42.059 0.053 0.000 0.910 24 L HN 0.252 nan 8.230 nan 0.000 0.437 25 A N -0.621 122.507 122.820 0.514 0.000 1.969 25 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 25 A C 2.030 179.855 177.584 0.401 0.000 1.169 25 A CA 1.145 53.492 52.037 0.518 0.000 0.635 25 A CB -0.735 18.365 19.000 0.166 0.000 0.810 25 A HN 0.475 nan 8.150 nan 0.000 0.445 26 F N 0.941 120.926 119.950 0.057 0.000 2.069 26 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 26 F C 2.339 178.064 175.800 -0.126 0.000 1.113 26 F CA 2.043 59.996 58.000 -0.078 0.000 1.214 26 F CB -0.331 38.595 39.000 -0.124 0.000 0.978 26 F HN 0.121 nan 8.300 nan 0.000 0.474 27 R N -1.101 119.296 120.500 -0.172 0.000 2.115 27 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 27 R C 2.331 178.643 176.300 0.019 0.000 1.111 27 R CA 1.566 57.506 56.100 -0.266 0.000 0.976 27 R CB -0.755 29.492 30.300 -0.088 0.000 0.870 27 R HN 0.447 nan 8.270 nan 0.000 0.445 28 F N 1.058 121.037 119.950 0.049 0.000 2.206 28 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 28 F C 2.232 178.129 175.800 0.161 0.000 1.090 28 F CA 1.019 59.127 58.000 0.179 0.000 1.323 28 F CB -0.006 39.218 39.000 0.374 0.000 1.028 28 F HN -0.002 nan 8.300 nan 0.000 0.492 29 A N 0.215 123.000 122.820 -0.058 0.000 1.841 29 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 29 A C 2.223 179.555 177.584 -0.421 0.000 1.195 29 A CA 1.834 53.614 52.037 -0.427 0.000 0.611 29 A CB -1.390 17.316 19.000 -0.490 0.000 0.835 29 A HN 0.236 nan 8.150 nan 0.000 0.443 30 V N 1.282 120.966 119.914 -0.382 0.000 2.250 30 V HA -0.382 3.738 4.120 -0.000 0.000 0.253 30 V C 2.371 178.350 176.094 -0.192 0.000 1.065 30 V CA 2.552 64.676 62.300 -0.292 0.000 1.039 30 V CB -1.143 30.549 31.823 -0.220 0.000 0.647 30 V HN 0.615 nan 8.190 nan 0.000 0.446 31 N N -0.301 118.329 118.700 -0.117 0.000 2.120 31 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 31 N C 1.861 177.304 175.510 -0.112 0.000 1.024 31 N CA 1.876 54.886 53.050 -0.066 0.000 0.852 31 N CB -0.829 37.672 38.487 0.024 0.000 1.003 31 N HN 0.489 nan 8.380 nan 0.000 0.424 32 T N 1.441 115.873 114.554 -0.202 0.000 2.788 32 T HA 0.032 4.382 4.350 -0.000 0.000 0.268 32 T C 1.965 176.601 174.700 -0.107 0.000 1.044 32 T CA 0.688 62.688 62.100 -0.167 0.000 1.139 32 T CB -0.120 68.615 68.868 -0.220 0.000 0.867 32 T HN 0.216 nan 8.240 nan 0.000 0.454 33 I N 1.164 121.617 120.570 -0.196 0.000 2.333 33 I HA -0.100 4.070 4.170 -0.000 0.000 0.246 33 I C 2.351 178.395 176.117 -0.122 0.000 1.106 33 I CA 0.697 61.881 61.300 -0.192 0.000 1.411 33 I CB -0.425 37.364 38.000 -0.350 0.000 1.082 33 I HN 0.125 nan 8.210 nan 0.000 0.420 34 N N 1.630 120.255 118.700 -0.126 0.000 2.069 34 N HA -0.165 4.574 4.740 -0.000 0.000 0.191 34 N C 1.880 177.356 175.510 -0.057 0.000 1.031 34 N CA 1.370 54.363 53.050 -0.094 0.000 0.852 34 N CB -0.376 38.054 38.487 -0.094 0.000 1.018 34 N HN 0.363 nan 8.380 nan 0.000 0.423 35 R N 0.279 120.753 120.500 -0.043 0.000 2.189 35 R HA 0.018 4.358 4.340 -0.000 0.000 0.223 35 R C 0.289 176.587 176.300 -0.002 0.000 1.092 35 R CA 0.193 56.284 56.100 -0.016 0.000 0.989 35 R CB -0.276 30.023 30.300 -0.002 0.000 0.876 35 R HN 0.138 nan 8.270 nan 0.000 0.457 36 N N 1.421 120.119 118.700 -0.004 0.000 2.430 36 N HA 0.035 4.775 4.740 -0.000 0.000 0.265 36 N C 0.514 176.031 175.510 0.012 0.000 1.100 36 N CA 0.094 53.157 53.050 0.021 0.000 0.961 36 N CB 0.864 39.379 38.487 0.047 0.000 1.075 36 N HN 0.032 nan 8.380 nan 0.000 0.478 37 R N 1.425 121.938 120.500 0.022 0.000 2.093 37 R HA -0.010 4.330 4.340 -0.000 0.000 0.224 37 R C 1.181 177.497 176.300 0.026 0.000 1.101 37 R CA 1.344 57.455 56.100 0.017 0.000 0.979 37 R CB -0.051 30.260 30.300 0.020 0.000 0.877 37 R HN 0.536 nan 8.270 nan 0.000 0.441 38 T N 0.899 115.480 114.554 0.044 0.000 2.951 38 T HA -0.020 4.330 4.350 -0.000 0.000 0.268 38 T C 0.482 175.218 174.700 0.060 0.000 1.073 38 T CA 0.528 62.663 62.100 0.058 0.000 1.134 38 T CB 0.058 68.974 68.868 0.080 0.000 0.884 38 T HN -0.062 nan 8.240 nan 0.000 0.479 39 L N 2.245 123.497 121.223 0.049 0.000 2.287 39 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 39 L C -0.208 176.654 176.870 -0.014 0.000 1.022 39 L CA -0.687 54.166 54.840 0.022 0.000 0.814 39 L CB 0.299 42.364 42.059 0.010 0.000 1.217 39 L HN 0.159 nan 8.230 nan 0.000 0.420 40 L N 6.475 127.692 121.223 -0.011 0.000 3.713 40 L HA -0.210 4.130 4.340 -0.000 0.000 0.499 40 L C -1.569 175.286 176.870 -0.025 0.000 1.281 40 L CA -0.313 54.512 54.840 -0.025 0.000 0.796 40 L CB -1.076 40.944 42.059 -0.065 0.000 1.535 40 L HN 0.565 nan 8.230 nan 0.000 0.851 41 P HA -0.110 nan 4.420 nan 0.000 0.215 41 P C 1.226 178.520 177.300 -0.010 0.000 1.157 41 P CA 1.394 64.492 63.100 -0.003 0.000 0.863 41 P CB 0.130 31.837 31.700 0.010 0.000 0.787 42 N N -1.547 117.151 118.700 -0.003 0.000 2.424 42 N HA 0.011 4.751 4.740 -0.000 0.000 0.178 42 N C 0.273 175.778 175.510 -0.009 0.000 1.060 42 N CA 0.774 53.823 53.050 -0.001 0.000 0.901 42 N CB -0.467 38.027 38.487 0.011 0.000 0.979 42 N HN 0.207 nan 8.380 nan 0.000 0.451 43 T N 0.092 114.629 114.554 -0.029 0.000 2.907 43 T HA 0.366 4.716 4.350 -0.000 0.000 0.284 43 T C 0.103 174.726 174.700 -0.128 0.000 1.004 43 T CA -0.235 61.817 62.100 -0.080 0.000 1.063 43 T CB 2.140 70.951 68.868 -0.094 0.000 0.992 43 T HN -0.200 nan 8.240 nan 0.000 0.483 44 T N 2.955 117.397 114.554 -0.186 0.000 2.809 44 T HA 0.472 4.822 4.350 -0.000 0.000 0.284 44 T C -0.212 174.328 174.700 -0.267 0.000 0.992 44 T CA -0.558 61.428 62.100 -0.189 0.000 0.957 44 T CB 0.385 69.162 68.868 -0.151 0.000 0.942 44 T HN 0.363 nan 8.240 nan 0.000 0.439 45 L N 3.659 124.721 121.223 -0.268 0.000 2.290 45 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 45 L C 0.967 177.665 176.870 -0.286 0.000 1.078 45 L CA -0.306 54.324 54.840 -0.350 0.000 0.815 45 L CB 1.221 43.065 42.059 -0.358 0.000 1.162 45 L HN 0.626 nan 8.230 nan 0.000 0.435 46 T N 1.607 115.976 114.554 -0.309 0.000 2.883 46 T HA 0.748 5.098 4.350 -0.000 0.000 0.284 46 T C -1.015 173.594 174.700 -0.152 0.000 1.041 46 T CA -0.421 61.496 62.100 -0.304 0.000 1.007 46 T CB 1.747 70.451 68.868 -0.272 0.000 1.220 46 T HN 0.455 nan 8.240 nan 0.000 0.552 47 Y N -0.773 119.509 120.300 -0.030 0.000 2.725 47 Y HA 0.770 5.320 4.550 -0.000 0.000 0.333 47 Y C -1.857 174.129 175.900 0.144 0.000 1.242 47 Y CA -1.492 56.677 58.100 0.115 0.000 1.059 47 Y CB 0.772 39.369 38.460 0.229 0.000 1.306 47 Y HN 0.692 nan 8.280 nan 0.000 0.454 48 D N 0.772 121.465 120.400 0.490 0.000 2.686 48 D HA 0.419 5.059 4.640 -0.000 0.000 0.249 48 D C -1.340 175.182 176.300 0.369 0.000 1.260 48 D CA -0.259 53.951 54.000 0.350 0.000 0.910 48 D CB 1.742 42.649 40.800 0.179 0.000 1.323 48 D HN 0.880 nan 8.370 nan 0.000 0.561 49 T N 1.687 116.470 114.554 0.382 0.000 2.756 49 T HA 0.486 4.836 4.350 -0.000 0.000 0.290 49 T C -0.177 174.654 174.700 0.217 0.000 0.985 49 T CA -0.944 61.351 62.100 0.326 0.000 0.955 49 T CB 1.299 70.418 68.868 0.417 0.000 0.930 49 T HN 0.214 nan 8.240 nan 0.000 0.451 50 Q N 2.344 122.221 119.800 0.129 0.000 2.230 50 Q HA 0.493 4.833 4.340 -0.000 0.000 0.253 50 Q C -0.692 175.371 176.000 0.105 0.000 0.919 50 Q CA -0.644 55.205 55.803 0.076 0.000 0.908 50 Q CB 2.260 30.999 28.738 0.001 0.000 1.245 50 Q HN 0.644 nan 8.270 nan 0.000 0.437 51 K N 1.703 122.162 120.400 0.098 0.000 2.244 51 K HA 0.599 4.919 4.320 -0.000 0.000 0.260 51 K C -0.514 176.091 176.600 0.009 0.000 0.951 51 K CA -0.344 56.031 56.287 0.148 0.000 0.826 51 K CB 1.178 33.853 32.500 0.292 0.000 1.108 51 K HN 0.508 nan 8.250 nan 0.000 0.433 52 I N -1.311 119.281 120.570 0.036 0.000 2.994 52 I HA 0.521 4.691 4.170 -0.000 0.000 0.306 52 I C -0.763 175.362 176.117 0.015 0.000 1.195 52 I CA -1.109 60.156 61.300 -0.059 0.000 1.001 52 I CB 1.815 39.766 38.000 -0.082 0.000 1.244 52 I HN 0.348 nan 8.210 nan 0.000 0.437 53 N N 3.603 122.261 118.700 -0.069 0.000 2.452 53 N HA 0.078 4.818 4.740 -0.000 0.000 0.266 53 N C 0.385 175.821 175.510 -0.125 0.000 1.175 53 N CA -0.127 52.879 53.050 -0.074 0.000 0.945 53 N CB 0.786 39.145 38.487 -0.213 0.000 1.063 53 N HN 0.783 nan 8.380 nan 0.000 0.472 54 L N 3.748 124.983 121.223 0.019 0.000 2.362 54 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 54 L C 0.813 177.668 176.870 -0.024 0.000 1.134 54 L CA 1.308 56.186 54.840 0.063 0.000 0.807 54 L CB -1.524 40.632 42.059 0.161 0.000 0.927 54 L HN 0.790 nan 8.230 nan 0.000 0.447 55 Y N -3.667 116.505 120.300 -0.214 0.000 2.458 55 Y HA 0.350 4.900 4.550 -0.000 0.000 0.256 55 Y C 0.535 176.408 175.900 -0.045 0.000 1.159 55 Y CA -1.509 56.408 58.100 -0.305 0.000 1.261 55 Y CB -0.593 37.642 38.460 -0.375 0.000 1.119 55 Y HN -0.039 nan 8.280 nan 0.000 0.524 56 D N 1.728 121.933 120.400 -0.325 0.000 2.453 56 D HA 0.065 4.705 4.640 -0.000 0.000 0.223 56 D C 1.201 177.497 176.300 -0.008 0.000 1.183 56 D CA 0.392 54.298 54.000 -0.155 0.000 0.933 56 D CB 0.810 41.473 40.800 -0.229 0.000 1.038 56 D HN 0.405 nan 8.370 nan 0.000 0.513 57 S N 3.055 118.809 115.700 0.089 0.000 2.399 57 S HA -0.205 4.265 4.470 -0.000 0.000 0.231 57 S C 1.930 176.614 174.600 0.140 0.000 1.022 57 S CA 0.115 58.383 58.200 0.113 0.000 0.983 57 S CB -0.428 62.851 63.200 0.131 0.000 0.803 57 S HN 0.475 nan 8.310 nan 0.000 0.480 58 F N 2.766 122.703 119.950 -0.022 0.000 2.095 58 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 58 F C 2.374 178.147 175.800 -0.045 0.000 1.104 58 F CA 1.603 59.586 58.000 -0.030 0.000 1.232 58 F CB -0.865 38.117 39.000 -0.030 0.000 0.987 58 F HN 0.298 nan 8.300 nan 0.000 0.475 59 E N -0.177 119.903 120.200 -0.199 0.000 2.072 59 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 59 E C 2.264 178.748 176.600 -0.195 0.000 0.985 59 E CA 0.878 57.083 56.400 -0.325 0.000 0.801 59 E CB -0.273 29.275 29.700 -0.254 0.000 0.750 59 E HN 0.412 nan 8.360 nan 0.000 0.452 60 A N 0.251 123.012 122.820 -0.099 0.000 2.070 60 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 60 A C 2.257 179.800 177.584 -0.069 0.000 1.159 60 A CA 1.451 53.446 52.037 -0.070 0.000 0.656 60 A CB -0.232 18.754 19.000 -0.023 0.000 0.800 60 A HN 0.150 nan 8.150 nan 0.000 0.453 61 S N -0.446 115.229 115.700 -0.042 0.000 2.348 61 S HA -0.079 4.391 4.470 -0.000 0.000 0.219 61 S C 1.946 176.515 174.600 -0.053 0.000 1.033 61 S CA 1.346 59.536 58.200 -0.015 0.000 0.974 61 S CB -0.179 63.073 63.200 0.086 0.000 0.868 61 S HN 0.647 nan 8.310 nan 0.000 0.459 62 K N 1.198 121.526 120.400 -0.120 0.000 2.074 62 K HA -0.077 4.243 4.320 -0.000 0.000 0.209 62 K C 1.987 178.520 176.600 -0.113 0.000 1.048 62 K CA 1.034 57.234 56.287 -0.145 0.000 0.926 62 K CB -0.065 32.258 32.500 -0.295 0.000 0.713 62 K HN 0.139 nan 8.250 nan 0.000 0.444 63 K N 0.187 120.514 120.400 -0.121 0.000 2.228 63 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 63 K C 2.112 178.667 176.600 -0.075 0.000 1.051 63 K CA 0.907 57.138 56.287 -0.093 0.000 0.960 63 K CB 0.048 32.490 32.500 -0.098 0.000 0.743 63 K HN 0.131 nan 8.250 nan 0.000 0.458 64 A N 0.935 123.707 122.820 -0.081 0.000 1.968 64 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 64 A C 2.510 180.053 177.584 -0.068 0.000 1.169 64 A CA 1.124 53.112 52.037 -0.083 0.000 0.638 64 A CB -0.756 18.182 19.000 -0.104 0.000 0.812 64 A HN 0.310 nan 8.150 nan 0.000 0.446 65 c N -0.297 118.270 118.600 -0.055 0.000 2.453 65 c HA -0.077 4.493 4.570 -0.000 0.000 0.277 65 c C 2.341 176.406 174.090 -0.041 0.000 1.262 65 c CA 0.969 57.273 56.329 -0.042 0.000 1.718 65 c CB -1.127 41.368 42.510 -0.024 0.000 2.031 65 c HN 0.613 nan 8.230 nan 0.000 0.480 66 D N 0.681 121.055 120.400 -0.042 0.000 2.149 66 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 66 D C 2.262 178.543 176.300 -0.030 0.000 1.001 66 D CA 1.419 55.398 54.000 -0.035 0.000 0.849 66 D CB -0.561 40.217 40.800 -0.037 0.000 0.939 66 D HN 0.661 nan 8.370 nan 0.000 0.449 67 Q N -0.309 119.472 119.800 -0.032 0.000 2.187 67 Q HA 0.048 4.387 4.340 -0.000 0.000 0.199 67 Q C 2.463 178.434 176.000 -0.048 0.000 0.957 67 Q CA 0.380 56.170 55.803 -0.021 0.000 0.857 67 Q CB 0.029 28.765 28.738 -0.004 0.000 0.929 67 Q HN 0.324 nan 8.270 nan 0.000 0.453 68 L N 0.299 121.482 121.223 -0.067 0.000 2.275 68 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 68 L C 2.506 179.323 176.870 -0.088 0.000 1.119 68 L CA 0.734 55.513 54.840 -0.101 0.000 0.790 68 L CB -0.224 41.778 42.059 -0.096 0.000 0.919 68 L HN 0.163 nan 8.230 nan 0.000 0.443 69 S N -0.222 115.445 115.700 -0.056 0.000 2.406 69 S HA 0.029 4.499 4.470 -0.000 0.000 0.224 69 S C 1.934 176.511 174.600 -0.039 0.000 1.030 69 S CA 0.378 58.553 58.200 -0.041 0.000 0.958 69 S CB -0.001 63.183 63.200 -0.027 0.000 0.811 69 S HN 0.297 nan 8.310 nan 0.000 0.489 70 L N 0.923 122.125 121.223 -0.036 0.000 2.131 70 L HA 0.167 4.507 4.340 -0.000 0.000 0.210 70 L C 1.241 178.083 176.870 -0.047 0.000 1.092 70 L CA 0.635 55.457 54.840 -0.030 0.000 0.759 70 L CB -0.906 41.144 42.059 -0.016 0.000 0.903 70 L HN 0.541 nan 8.230 nan 0.000 0.435 71 G N 0.393 109.149 108.800 -0.074 0.000 3.445 71 G HA2 0.097 4.057 3.960 -0.000 0.000 0.686 71 G HA3 0.097 4.057 3.960 -0.000 0.000 0.686 71 G C -0.839 173.990 174.900 -0.117 0.000 1.113 71 G CA -0.454 44.573 45.100 -0.121 0.000 0.974 71 G HN 0.224 nan 8.290 nan 0.000 0.492 72 V N -0.128 119.676 119.914 -0.182 0.000 2.841 72 V HA 0.934 5.054 4.120 -0.000 0.000 0.310 72 V C 0.854 176.812 176.094 -0.228 0.000 1.090 72 V CA -0.088 62.158 62.300 -0.090 0.000 0.930 72 V CB 1.409 33.243 31.823 0.019 0.000 1.014 72 V HN 2.220 nan 8.190 nan 0.000 0.425 73 A N 2.178 124.995 122.820 -0.004 0.000 2.178 73 A HA 0.855 5.175 4.320 -0.000 0.000 0.211 73 A C 1.057 178.824 177.584 0.306 0.000 1.157 73 A CA 0.846 52.904 52.037 0.035 0.000 0.780 73 A CB -0.192 18.995 19.000 0.310 0.000 0.828 73 A HN 2.302 nan 8.150 nan 0.000 0.476 74 A N -0.765 122.214 122.820 0.264 0.000 2.582 74 A HA 0.591 4.911 4.320 -0.000 0.000 0.297 74 A C -1.171 176.477 177.584 0.107 0.000 1.059 74 A CA -0.450 51.655 52.037 0.113 0.000 0.705 74 A CB 0.476 19.408 19.000 -0.113 0.000 1.279 74 A HN 0.187 nan 8.150 nan 0.000 0.404 75 I N 2.129 122.709 120.570 0.016 0.000 2.328 75 I HA 0.252 4.422 4.170 -0.000 0.000 0.287 75 I C -0.812 175.319 176.117 0.024 0.000 1.012 75 I CA -0.219 61.113 61.300 0.054 0.000 1.195 75 I CB 0.789 38.778 38.000 -0.019 0.000 1.350 75 I HN 0.617 nan 8.210 nan 0.000 0.464 76 F N 5.318 125.224 119.950 -0.073 0.000 2.685 76 F HA 0.174 4.701 4.527 -0.000 0.000 0.349 76 F C 1.641 177.325 175.800 -0.193 0.000 1.294 76 F CA -0.233 57.688 58.000 -0.132 0.000 1.201 76 F CB -0.284 38.594 39.000 -0.203 0.000 1.615 76 F HN 0.522 nan 8.300 nan 0.000 0.674 77 G N 2.507 111.393 108.800 0.143 0.000 2.661 77 G HA2 0.190 4.150 3.960 -0.000 0.000 0.272 77 G HA3 0.190 4.150 3.960 -0.000 0.000 0.272 77 G C -2.382 172.539 174.900 0.035 0.000 1.296 77 G CA -0.986 44.222 45.100 0.180 0.000 0.998 77 G HN 0.211 nan 8.290 nan 0.000 0.553 78 P HA 0.196 nan 4.420 nan 0.000 0.271 78 P C 0.570 177.922 177.300 0.087 0.000 1.244 78 P CA -0.256 62.858 63.100 0.023 0.000 0.793 78 P CB 0.922 32.655 31.700 0.055 0.000 0.984 79 S N -1.893 113.888 115.700 0.136 0.000 2.384 79 S HA -0.049 4.421 4.470 -0.000 0.000 0.217 79 S C 0.750 175.460 174.600 0.184 0.000 1.041 79 S CA 0.243 58.545 58.200 0.169 0.000 0.948 79 S CB -0.860 62.466 63.200 0.210 0.000 0.872 79 S HN 0.600 nan 8.310 nan 0.000 0.512 80 H N 2.137 121.285 119.070 0.131 0.000 3.119 80 H HA -0.038 4.518 4.556 -0.000 0.000 0.334 80 H C 1.530 176.918 175.328 0.100 0.000 1.042 80 H CA 0.996 57.124 56.048 0.134 0.000 1.354 80 H CB 0.642 30.497 29.762 0.155 0.000 1.285 80 H HN 0.367 nan 8.280 nan 0.000 0.601 81 S N 2.229 117.598 115.700 -0.552 0.000 2.345 81 S HA -0.208 4.262 4.470 -0.000 0.000 0.220 81 S C 2.369 176.809 174.600 -0.268 0.000 1.031 81 S CA 1.202 59.193 58.200 -0.350 0.000 0.996 81 S CB -0.697 62.328 63.200 -0.290 0.000 0.882 81 S HN 0.720 nan 8.310 nan 0.000 0.445 82 S N 0.833 116.319 115.700 -0.357 0.000 2.447 82 S HA 0.040 4.509 4.470 -0.000 0.000 0.233 82 S C 1.912 176.584 174.600 0.120 0.000 1.006 82 S CA 1.158 59.358 58.200 -0.000 0.000 0.957 82 S CB -0.757 62.550 63.200 0.177 0.000 0.773 82 S HN 0.478 nan 8.310 nan 0.000 0.507 83 S N 1.229 117.059 115.700 0.217 0.000 2.439 83 S HA 0.375 4.845 4.470 -0.000 0.000 0.224 83 S C 2.174 176.823 174.600 0.082 0.000 1.029 83 S CA 0.575 58.876 58.200 0.168 0.000 0.946 83 S CB -0.423 62.906 63.200 0.214 0.000 0.797 83 S HN 0.758 nan 8.310 nan 0.000 0.504 84 A N 2.069 124.931 122.820 0.070 0.000 2.067 84 A HA -0.053 4.266 4.320 -0.000 0.000 0.219 84 A C 1.853 179.474 177.584 0.061 0.000 1.158 84 A CA 1.079 53.170 52.037 0.089 0.000 0.661 84 A CB -0.447 18.584 19.000 0.052 0.000 0.801 84 A HN 0.378 nan 8.150 nan 0.000 0.452 85 N N 0.674 119.377 118.700 0.005 0.000 2.106 85 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 85 N C 1.917 177.431 175.510 0.007 0.000 1.029 85 N CA 1.655 54.700 53.050 -0.008 0.000 0.848 85 N CB -0.504 37.972 38.487 -0.017 0.000 1.007 85 N HN 0.436 nan 8.380 nan 0.000 0.423 86 A N 0.392 123.219 122.820 0.011 0.000 1.897 86 A HA -0.023 4.297 4.320 -0.000 0.000 0.215 86 A C 2.395 179.954 177.584 -0.042 0.000 1.181 86 A CA 1.038 53.079 52.037 0.005 0.000 0.620 86 A CB -0.657 18.361 19.000 0.031 0.000 0.821 86 A HN 0.110 nan 8.150 nan 0.000 0.443 87 V N 0.139 119.993 119.914 -0.101 0.000 2.759 87 V HA -0.233 3.887 4.120 -0.000 0.000 0.256 87 V C 2.554 178.423 176.094 -0.375 0.000 1.080 87 V CA 1.998 64.144 62.300 -0.256 0.000 1.101 87 V CB -0.606 30.999 31.823 -0.364 0.000 0.698 87 V HN 0.711 nan 8.190 nan 0.000 0.477 88 Q N -0.717 118.971 119.800 -0.187 0.000 2.137 88 Q HA -0.154 4.186 4.340 -0.000 0.000 0.198 88 Q C 2.478 178.521 176.000 0.072 0.000 0.960 88 Q CA 1.646 57.473 55.803 0.041 0.000 0.847 88 Q CB -0.015 28.839 28.738 0.193 0.000 0.915 88 Q HN 0.578 nan 8.270 nan 0.000 0.448 89 S N 0.007 115.727 115.700 0.033 0.000 2.371 89 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 89 S C 1.864 176.479 174.600 0.026 0.000 1.029 89 S CA 0.604 58.832 58.200 0.048 0.000 0.978 89 S CB -0.100 63.122 63.200 0.037 0.000 0.833 89 S HN 0.354 nan 8.310 nan 0.000 0.466 90 I N 0.756 121.317 120.570 -0.014 0.000 2.113 90 I HA -0.239 3.931 4.170 -0.000 0.000 0.238 90 I C 2.499 178.582 176.117 -0.057 0.000 1.070 90 I CA 1.021 62.305 61.300 -0.026 0.000 1.332 90 I CB -0.507 37.462 38.000 -0.052 0.000 1.044 90 I HN 0.366 nan 8.210 nan 0.000 0.402 91 C N 0.537 119.783 119.300 -0.091 0.000 2.396 91 C HA -0.230 4.230 4.460 -0.000 0.000 0.277 91 C C 2.657 177.579 174.990 -0.114 0.000 1.231 91 C CA 1.720 60.684 59.018 -0.091 0.000 1.775 91 C CB -1.607 26.104 27.740 -0.049 0.000 2.036 91 C HN 0.574 nan 8.230 nan 0.000 0.484 92 N N 0.705 119.398 118.700 -0.012 0.000 2.106 92 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 92 N C 1.742 177.195 175.510 -0.095 0.000 1.029 92 N CA 1.779 54.847 53.050 0.030 0.000 0.848 92 N CB -0.313 38.261 38.487 0.145 0.000 1.007 92 N HN 0.417 nan 8.380 nan 0.000 0.423 93 A N -0.448 122.346 122.820 -0.044 0.000 1.972 93 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 93 A C 1.472 178.914 177.584 -0.236 0.000 1.169 93 A CA 1.117 53.123 52.037 -0.050 0.000 0.635 93 A CB -0.332 18.743 19.000 0.125 0.000 0.810 93 A HN 0.305 nan 8.150 nan 0.000 0.446 94 L N -1.167 119.921 121.223 -0.225 0.000 2.728 94 L HA 0.345 4.685 4.340 -0.000 0.000 0.238 94 L C 1.399 178.114 176.870 -0.258 0.000 1.143 94 L CA 0.753 55.459 54.840 -0.223 0.000 0.937 94 L CB -0.158 41.816 42.059 -0.143 0.000 1.225 94 L HN 0.465 nan 8.230 nan 0.000 0.507 95 G N 0.525 108.980 108.800 -0.576 0.000 2.356 95 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.296 95 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.296 95 G C 0.006 174.603 174.900 -0.504 0.000 1.022 95 G CA 0.430 44.809 45.100 -1.202 0.000 0.961 95 G HN 0.149 nan 8.290 nan 0.000 0.510 96 V N 0.844 120.593 119.914 -0.274 0.000 2.417 96 V HA 0.420 4.540 4.120 -0.000 0.000 0.291 96 V C -1.676 174.519 176.094 0.168 0.000 1.024 96 V CA -1.971 60.377 62.300 0.081 0.000 0.861 96 V CB 1.991 33.770 31.823 -0.073 0.000 0.985 96 V HN 0.126 nan 8.190 nan 0.000 0.436 97 P HA 0.013 nan 4.420 nan 0.000 0.262 97 P C -0.552 176.821 177.300 0.122 0.000 1.182 97 P CA 0.428 63.679 63.100 0.252 0.000 0.761 97 P CB 0.088 31.834 31.700 0.076 0.000 0.795 98 H N 4.393 123.466 119.070 0.006 0.000 2.504 98 H HA 0.321 4.876 4.556 -0.000 0.000 0.322 98 H C -0.697 174.538 175.328 -0.155 0.000 1.055 98 H CA -0.890 55.116 56.048 -0.070 0.000 1.231 98 H CB 0.659 30.435 29.762 0.025 0.000 1.417 98 H HN 0.193 nan 8.280 nan 0.000 0.472 99 I N 5.595 125.929 120.570 -0.393 0.000 2.328 99 I HA 0.157 4.327 4.170 -0.000 0.000 0.287 99 I C -0.051 175.815 176.117 -0.418 0.000 1.012 99 I CA -0.440 60.565 61.300 -0.492 0.000 1.195 99 I CB 1.111 38.633 38.000 -0.797 0.000 1.350 99 I HN 0.624 nan 8.210 nan 0.000 0.464 100 Q N 3.800 123.378 119.800 -0.369 0.000 2.245 100 Q HA 0.502 4.842 4.340 -0.000 0.000 0.256 100 Q C 0.507 176.489 176.000 -0.030 0.000 0.942 100 Q CA -0.495 55.154 55.803 -0.256 0.000 0.896 100 Q CB 2.007 30.537 28.738 -0.346 0.000 1.272 100 Q HN 0.726 nan 8.270 nan 0.000 0.442 101 T N -1.904 112.681 114.554 0.053 0.000 3.043 101 T HA 0.260 4.609 4.350 -0.000 0.000 0.272 101 T C 0.102 174.917 174.700 0.193 0.000 0.990 101 T CA -0.371 61.803 62.100 0.122 0.000 0.897 101 T CB 0.317 69.273 68.868 0.146 0.000 1.111 101 T HN 0.411 nan 8.240 nan 0.000 0.529 102 R N 0.012 120.649 120.500 0.229 0.000 2.750 102 R HA 0.570 4.910 4.340 -0.000 0.000 0.281 102 R C -1.671 174.801 176.300 0.286 0.000 0.972 102 R CA -0.998 55.342 56.100 0.401 0.000 0.912 102 R CB 0.928 31.396 30.300 0.280 0.000 1.187 102 R HN 0.347 nan 8.270 nan 0.000 0.464 103 W N 5.314 126.636 121.300 0.036 0.000 2.190 103 W HA 0.303 4.962 4.660 -0.000 0.000 0.330 103 W C -0.592 175.909 176.519 -0.031 0.000 1.299 103 W CA 0.420 57.665 57.345 -0.166 0.000 1.215 103 W CB 0.606 29.813 29.460 -0.422 0.000 1.147 103 W HN 0.706 nan 8.180 nan 0.000 0.563 104 K N 3.901 123.643 120.400 -1.096 0.000 2.556 104 K HA 0.233 4.553 4.320 -0.000 0.000 0.274 104 K C -1.501 174.088 176.600 -1.685 0.000 0.966 104 K CA -1.003 54.571 56.287 -1.189 0.000 0.865 104 K CB 1.304 33.492 32.500 -0.520 0.000 1.444 104 K HN 0.660 nan 8.250 nan 0.000 0.433 105 H N 1.656 119.992 119.070 -1.224 0.000 2.819 105 H HA 0.052 4.608 4.556 -0.000 0.000 0.303 105 H C -0.941 174.168 175.328 -0.365 0.000 1.058 105 H CA -0.137 55.530 56.048 -0.635 0.000 1.471 105 H CB 1.072 30.730 29.762 -0.173 0.000 1.480 105 H HN 0.468 nan 8.280 nan 0.000 0.517 106 Q N 4.637 124.145 119.800 -0.487 0.000 2.423 106 Q HA 0.160 4.500 4.340 -0.000 0.000 0.235 106 Q C -0.397 175.289 176.000 -0.523 0.000 1.100 106 Q CA -0.401 55.166 55.803 -0.395 0.000 0.908 106 Q CB 0.758 29.384 28.738 -0.187 0.000 1.312 106 Q HN 0.472 nan 8.270 nan 0.000 0.497 107 V N 2.100 121.713 119.914 -0.503 0.000 2.928 107 V HA -0.132 3.988 4.120 -0.000 0.000 0.307 107 V C 1.437 177.432 176.094 -0.165 0.000 1.105 107 V CA 1.007 63.089 62.300 -0.363 0.000 1.223 107 V CB 0.886 32.607 31.823 -0.170 0.000 0.930 107 V HN 1.008 nan 8.190 nan 0.000 0.499 108 S N 2.477 118.126 115.700 -0.086 0.000 2.355 108 S HA -0.201 4.269 4.470 -0.000 0.000 0.222 108 S C 1.609 176.204 174.600 -0.009 0.000 1.031 108 S CA 1.065 59.252 58.200 -0.021 0.000 0.993 108 S CB -0.477 62.734 63.200 0.018 0.000 0.859 108 S HN 0.967 nan 8.310 nan 0.000 0.453 109 D N 2.232 122.628 120.400 -0.006 0.000 2.263 109 D HA -0.158 4.481 4.640 -0.000 0.000 0.208 109 D C 0.559 176.861 176.300 0.002 0.000 0.971 109 D CA 0.478 54.479 54.000 0.002 0.000 0.867 109 D CB -1.015 39.788 40.800 0.006 0.000 0.929 109 D HN 0.388 nan 8.370 nan 0.000 0.492 110 N N 1.014 119.712 118.700 -0.004 0.000 2.468 110 N HA -0.057 4.683 4.740 -0.000 0.000 0.265 110 N C 0.371 175.894 175.510 0.022 0.000 1.199 110 N CA 0.158 53.215 53.050 0.012 0.000 0.928 110 N CB 0.740 39.232 38.487 0.008 0.000 1.059 110 N HN 0.110 nan 8.380 nan 0.000 0.467 111 K N 1.607 122.022 120.400 0.024 0.000 2.374 111 K HA 0.095 4.415 4.320 -0.000 0.000 0.202 111 K C -0.565 176.035 176.600 0.000 0.000 1.040 111 K CA -0.338 55.953 56.287 0.007 0.000 1.085 111 K CB 0.385 32.889 32.500 0.007 0.000 0.873 111 K HN 0.537 nan 8.250 nan 0.000 0.539 112 D N 2.008 122.432 120.400 0.040 0.000 2.629 112 D HA -0.079 4.561 4.640 -0.000 0.000 0.228 112 D C 1.098 177.316 176.300 -0.136 0.000 1.127 112 D CA 0.674 54.702 54.000 0.047 0.000 0.855 112 D CB 0.923 41.824 40.800 0.169 0.000 1.180 112 D HN 0.182 nan 8.370 nan 0.000 0.484 113 S N 1.260 116.865 115.700 -0.157 0.000 2.687 113 S HA 0.106 4.576 4.470 -0.000 0.000 0.247 113 S C 0.394 174.698 174.600 -0.492 0.000 1.050 113 S CA -0.541 57.428 58.200 -0.386 0.000 1.063 113 S CB 0.040 63.059 63.200 -0.302 0.000 1.039 113 S HN 0.239 nan 8.310 nan 0.000 0.580 114 F N 4.327 124.141 119.950 -0.227 0.000 2.467 114 F HA 0.549 5.076 4.527 -0.000 0.000 0.349 114 F C -0.232 175.556 175.800 -0.020 0.000 1.182 114 F CA -0.737 57.196 58.000 -0.111 0.000 1.279 114 F CB -0.045 38.956 39.000 0.003 0.000 1.626 114 F HN 0.396 nan 8.300 nan 0.000 0.596 115 Y N 0.003 120.297 120.300 -0.011 0.000 2.774 115 Y HA 0.660 5.209 4.550 -0.000 0.000 0.346 115 Y C -1.914 173.856 175.900 -0.217 0.000 1.222 115 Y CA -2.573 55.476 58.100 -0.085 0.000 1.088 115 Y CB 0.485 38.923 38.460 -0.038 0.000 1.354 115 Y HN 0.045 nan 8.280 nan 0.000 0.455 116 V N -1.358 118.616 119.914 0.101 0.000 3.087 116 V HA 0.890 5.010 4.120 -0.000 0.000 0.306 116 V C -1.109 174.985 176.094 0.000 0.000 1.187 116 V CA -0.531 61.741 62.300 -0.048 0.000 0.999 116 V CB 1.520 32.931 31.823 -0.688 0.000 1.049 116 V HN 1.148 nan 8.190 nan 0.000 0.431 117 S N 1.284 117.083 115.700 0.164 0.000 2.519 117 S HA 0.729 5.199 4.470 -0.000 0.000 0.309 117 S C 0.112 174.892 174.600 0.301 0.000 1.100 117 S CA -0.564 57.714 58.200 0.131 0.000 1.059 117 S CB 1.486 64.695 63.200 0.015 0.000 1.008 117 S HN 0.769 nan 8.310 nan 0.000 0.478 118 L N 3.993 125.357 121.223 0.234 0.000 2.529 118 L HA 0.322 4.662 4.340 -0.000 0.000 0.223 118 L C 0.514 177.434 176.870 0.083 0.000 1.113 118 L CA 0.247 55.185 54.840 0.163 0.000 0.861 118 L CB -0.230 41.919 42.059 0.150 0.000 1.012 118 L HN 0.699 nan 8.230 nan 0.000 0.461 119 Y N 2.183 122.487 120.300 0.007 0.000 2.526 119 Y HA 0.059 4.609 4.550 -0.000 0.000 0.330 119 Y C -1.715 174.112 175.900 -0.121 0.000 1.156 119 Y CA -2.401 55.670 58.100 -0.047 0.000 1.419 119 Y CB 0.505 38.976 38.460 0.019 0.000 1.250 119 Y HN -0.061 nan 8.280 nan 0.000 0.540 120 P HA -0.095 nan 4.420 nan 0.000 0.258 120 P C -1.030 176.228 177.300 -0.069 0.000 1.187 120 P CA 0.375 63.356 63.100 -0.198 0.000 0.767 120 P CB 0.327 31.503 31.700 -0.873 0.000 0.770 121 D N 2.483 122.922 120.400 0.065 0.000 2.389 121 D HA 0.070 4.710 4.640 -0.000 0.000 0.247 121 D C 0.102 176.299 176.300 -0.170 0.000 1.128 121 D CA -0.107 53.797 54.000 -0.159 0.000 0.884 121 D CB 0.258 41.106 40.800 0.081 0.000 1.194 121 D HN 0.227 nan 8.370 nan 0.000 0.441 122 F N 1.160 121.144 119.950 0.058 0.000 2.713 122 F HA 0.213 4.740 4.527 -0.000 0.000 0.294 122 F C 1.883 177.687 175.800 0.006 0.000 1.152 122 F CA -0.558 57.425 58.000 -0.027 0.000 1.385 122 F CB -1.232 37.652 39.000 -0.193 0.000 0.981 122 F HN 0.245 nan 8.300 nan 0.000 0.514 123 S N -1.257 114.580 115.700 0.229 0.000 2.428 123 S HA -0.114 4.355 4.470 -0.000 0.000 0.230 123 S C 1.738 176.418 174.600 0.134 0.000 1.014 123 S CA 1.201 59.502 58.200 0.169 0.000 0.957 123 S CB -0.525 62.764 63.200 0.147 0.000 0.784 123 S HN 0.333 nan 8.310 nan 0.000 0.499 124 S N 1.632 117.423 115.700 0.151 0.000 2.452 124 S HA 0.344 4.814 4.470 -0.000 0.000 0.225 124 S C 1.762 176.381 174.600 0.031 0.000 1.057 124 S CA 0.275 58.569 58.200 0.157 0.000 0.949 124 S CB -0.478 62.800 63.200 0.129 0.000 0.836 124 S HN 0.343 nan 8.310 nan 0.000 0.518 125 L N 1.554 122.825 121.223 0.081 0.000 2.131 125 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 125 L C 2.408 179.192 176.870 -0.143 0.000 1.092 125 L CA 0.917 55.694 54.840 -0.105 0.000 0.759 125 L CB -0.550 41.566 42.059 0.096 0.000 0.903 125 L HN 0.286 nan 8.230 nan 0.000 0.435 126 S N -0.842 114.857 115.700 -0.001 0.000 2.399 126 S HA -0.148 4.321 4.470 -0.000 0.000 0.231 126 S C 2.082 176.641 174.600 -0.068 0.000 1.022 126 S CA 0.948 59.128 58.200 -0.034 0.000 0.983 126 S CB -0.167 63.035 63.200 0.004 0.000 0.803 126 S HN 0.319 nan 8.310 nan 0.000 0.480 127 R N 0.792 121.256 120.500 -0.059 0.000 2.153 127 R HA 0.116 4.456 4.340 -0.000 0.000 0.218 127 R C 2.209 178.436 176.300 -0.123 0.000 1.072 127 R CA 0.999 57.092 56.100 -0.010 0.000 0.990 127 R CB -0.317 30.059 30.300 0.126 0.000 0.889 127 R HN 0.386 nan 8.270 nan 0.000 0.452 128 A N 1.184 123.667 122.820 -0.562 0.000 1.929 128 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 128 A C 1.973 179.265 177.584 -0.488 0.000 1.176 128 A CA 0.713 52.014 52.037 -1.227 0.000 0.628 128 A CB -0.234 17.218 19.000 -2.580 0.000 0.816 128 A HN 0.160 nan 8.150 nan 0.000 0.444 129 I N -0.569 119.848 120.570 -0.253 0.000 2.286 129 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 129 I C 2.357 178.434 176.117 -0.067 0.000 1.115 129 I CA 1.045 62.343 61.300 -0.004 0.000 1.392 129 I CB -1.223 36.776 38.000 -0.003 0.000 1.065 129 I HN 0.237 nan 8.210 nan 0.000 0.418 130 L N 0.947 122.120 121.223 -0.083 0.000 2.005 130 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 130 L C 2.057 178.869 176.870 -0.097 0.000 1.072 130 L CA 1.843 56.640 54.840 -0.071 0.000 0.744 130 L CB -0.936 41.100 42.059 -0.039 0.000 0.895 130 L HN 0.154 nan 8.230 nan 0.000 0.433 131 D N -0.974 119.394 120.400 -0.053 0.000 2.190 131 D HA -0.222 4.418 4.640 -0.000 0.000 0.200 131 D C 2.138 178.382 176.300 -0.093 0.000 0.992 131 D CA 1.092 55.083 54.000 -0.014 0.000 0.854 131 D CB -0.115 40.788 40.800 0.171 0.000 0.936 131 D HN 0.182 nan 8.370 nan 0.000 0.462 132 L N -0.066 121.070 121.223 -0.145 0.000 2.072 132 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 132 L C 2.206 178.755 176.870 -0.535 0.000 1.079 132 L CA 0.981 55.619 54.840 -0.337 0.000 0.752 132 L CB -0.313 41.602 42.059 -0.240 0.000 0.906 132 L HN -0.108 nan 8.230 nan 0.000 0.436 133 V N -0.706 118.954 119.914 -0.424 0.000 2.469 133 V HA -0.328 3.792 4.120 -0.000 0.000 0.251 133 V C 2.435 178.329 176.094 -0.333 0.000 1.064 133 V CA 1.840 63.824 62.300 -0.528 0.000 1.066 133 V CB -0.503 31.160 31.823 -0.267 0.000 0.667 133 V HN 0.549 nan 8.190 nan 0.000 0.461 134 Q N -1.602 118.063 119.800 -0.224 0.000 2.269 134 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 134 Q C 2.015 177.951 176.000 -0.107 0.000 0.946 134 Q CA 1.262 56.962 55.803 -0.172 0.000 0.877 134 Q CB -0.117 28.447 28.738 -0.291 0.000 0.963 134 Q HN 0.707 nan 8.270 nan 0.000 0.472 135 F N -0.253 119.507 119.950 -0.317 0.000 2.186 135 F HA -0.159 4.368 4.527 0.000 0.000 0.299 135 F C 1.062 176.748 175.800 -0.191 0.000 1.090 135 F CA 1.064 58.888 58.000 -0.295 0.000 1.307 135 F CB 0.106 38.842 39.000 -0.440 0.000 1.019 135 F HN -0.011 nan 8.300 nan 0.000 0.489 136 F N 1.056 120.898 119.950 -0.180 0.000 2.811 136 F HA 0.151 4.678 4.527 -0.001 0.000 0.301 136 F C 1.051 176.824 175.800 -0.045 0.000 1.151 136 F CA 0.009 57.887 58.000 -0.202 0.000 1.412 136 F CB -1.187 37.601 39.000 -0.353 0.000 1.113 136 F HN -0.089 nan 8.300 nan 0.000 0.579 137 K N -1.186 119.261 120.400 0.078 0.000 3.096 137 K HA -0.225 4.094 4.320 -0.000 0.000 0.266 137 K C -0.904 175.862 176.600 0.277 0.000 1.043 137 K CA 0.110 56.484 56.287 0.146 0.000 0.758 137 K CB -1.684 30.870 32.500 0.090 0.000 1.260 137 K HN 0.146 nan 8.250 nan 0.000 0.481 138 W N 0.766 122.056 121.300 -0.017 0.000 2.170 138 W HA 0.154 4.814 4.660 -0.001 0.000 0.336 138 W C 1.319 177.811 176.519 -0.044 0.000 1.283 138 W CA -0.438 56.817 57.345 -0.150 0.000 1.224 138 W CB 0.402 29.748 29.460 -0.190 0.000 1.132 138 W HN 0.014 nan 8.180 nan 0.000 0.571 139 K N 0.013 120.472 120.400 0.098 0.000 2.474 139 K HA 0.147 4.467 4.320 -0.000 0.000 0.204 139 K C 0.172 176.766 176.600 -0.011 0.000 1.220 139 K CA 0.615 56.915 56.287 0.020 0.000 0.966 139 K CB 0.604 33.089 32.500 -0.025 0.000 1.049 139 K HN 0.217 nan 8.250 nan 0.000 0.554 140 T N 0.018 114.551 114.554 -0.034 0.000 2.863 140 T HA 0.625 4.974 4.350 -0.000 0.000 0.285 140 T C -1.455 173.220 174.700 -0.042 0.000 1.009 140 T CA -0.667 61.408 62.100 -0.042 0.000 0.989 140 T CB 2.230 71.053 68.868 -0.075 0.000 1.004 140 T HN -0.149 nan 8.240 nan 0.000 0.455 141 V N 1.785 121.702 119.914 0.005 0.000 3.147 141 V HA 0.753 4.873 4.120 -0.000 0.000 0.306 141 V C -1.382 174.705 176.094 -0.010 0.000 1.209 141 V CA -0.449 61.870 62.300 0.032 0.000 1.023 141 V CB 2.822 34.799 31.823 0.257 0.000 1.059 141 V HN 0.966 nan 8.190 nan 0.000 0.435 142 T N 3.777 118.305 114.554 -0.045 0.000 2.847 142 T HA 0.489 4.839 4.350 -0.000 0.000 0.291 142 T C -0.812 173.846 174.700 -0.070 0.000 0.998 142 T CA -0.268 61.795 62.100 -0.063 0.000 0.967 142 T CB 1.306 70.112 68.868 -0.103 0.000 0.954 142 T HN 0.549 nan 8.240 nan 0.000 0.441 143 V N 4.427 124.330 119.914 -0.019 0.000 2.432 143 V HA 0.352 4.472 4.120 -0.000 0.000 0.271 143 V C 0.094 176.209 176.094 0.035 0.000 1.046 143 V CA -0.578 61.723 62.300 0.001 0.000 0.945 143 V CB 1.114 32.960 31.823 0.038 0.000 0.992 143 V HN 0.688 nan 8.190 nan 0.000 0.471 144 V N 6.812 126.727 119.914 0.001 0.000 2.357 144 V HA 0.462 4.581 4.120 -0.000 0.000 0.284 144 V C -0.470 175.730 176.094 0.175 0.000 1.018 144 V CA -0.761 61.579 62.300 0.066 0.000 0.841 144 V CB 0.745 32.618 31.823 0.082 0.000 0.991 144 V HN 0.833 nan 8.190 nan 0.000 0.437 145 Y N 1.049 121.385 120.300 0.060 0.000 2.528 145 Y HA 0.739 5.289 4.550 -0.000 0.000 0.335 145 Y C 0.699 176.635 175.900 0.060 0.000 1.093 145 Y CA -1.075 57.053 58.100 0.046 0.000 1.134 145 Y CB 1.313 39.767 38.460 -0.010 0.000 1.253 145 Y HN 0.424 nan 8.280 nan 0.000 0.478 146 D N 0.279 120.772 120.400 0.155 0.000 2.278 146 D HA -0.069 4.571 4.640 -0.000 0.000 0.228 146 D C -0.407 175.946 176.300 0.089 0.000 1.020 146 D CA 1.319 55.358 54.000 0.065 0.000 0.922 146 D CB -0.142 40.717 40.800 0.100 0.000 1.051 146 D HN 0.829 nan 8.370 nan 0.000 0.452 147 D N -0.807 119.712 120.400 0.198 0.000 2.252 147 D HA 0.094 4.734 4.640 -0.000 0.000 0.245 147 D C 0.921 177.398 176.300 0.296 0.000 1.009 147 D CA -0.167 53.955 54.000 0.204 0.000 0.870 147 D CB 2.037 42.920 40.800 0.140 0.000 1.251 147 D HN 0.081 nan 8.370 nan 0.000 0.460 148 S N 1.729 117.597 115.700 0.280 0.000 2.421 148 S HA -0.306 4.164 4.470 -0.000 0.000 0.239 148 S C 1.751 176.338 174.600 -0.023 0.000 1.054 148 S CA 1.943 60.252 58.200 0.181 0.000 1.035 148 S CB -0.983 62.290 63.200 0.121 0.000 0.840 148 S HN 0.733 nan 8.310 nan 0.000 0.475 149 T N 1.302 115.875 114.554 0.032 0.000 3.025 149 T HA 0.078 4.428 4.350 -0.000 0.000 0.270 149 T C 1.693 176.306 174.700 -0.145 0.000 1.126 149 T CA 1.109 63.210 62.100 0.002 0.000 1.105 149 T CB -0.809 68.139 68.868 0.134 0.000 0.884 149 T HN 0.657 nan 8.240 nan 0.000 0.522 150 G N 0.574 109.263 108.800 -0.185 0.000 2.484 150 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.218 150 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.218 150 G C 1.411 176.064 174.900 -0.411 0.000 1.130 150 G CA 0.226 45.141 45.100 -0.308 0.000 0.784 150 G HN 0.506 nan 8.290 nan 0.000 0.543 151 L N 0.055 121.002 121.223 -0.460 0.000 2.056 151 L HA 0.058 4.398 4.340 -0.000 0.000 0.207 151 L C 2.681 179.379 176.870 -0.286 0.000 1.078 151 L CA 0.668 55.261 54.840 -0.413 0.000 0.749 151 L CB -0.293 41.501 42.059 -0.443 0.000 0.901 151 L HN 0.155 nan 8.230 nan 0.000 0.433 152 I N -0.673 119.745 120.570 -0.254 0.000 2.493 152 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 152 I C 2.742 178.734 176.117 -0.208 0.000 1.160 152 I CA 0.978 62.162 61.300 -0.193 0.000 1.445 152 I CB -0.203 37.679 38.000 -0.197 0.000 1.086 152 I HN 0.210 nan 8.210 nan 0.000 0.433 153 R N 0.684 120.915 120.500 -0.448 0.000 2.080 153 R HA 0.083 4.423 4.340 -0.000 0.000 0.222 153 R C 1.509 177.418 176.300 -0.652 0.000 1.107 153 R CA 0.829 56.396 56.100 -0.888 0.000 0.980 153 R CB 0.194 29.581 30.300 -1.522 0.000 0.879 153 R HN 0.264 nan 8.270 nan 0.000 0.439 154 L N 1.826 122.772 121.223 -0.462 0.000 2.912 154 L HA 0.117 4.457 4.340 -0.000 0.000 0.240 154 L C 1.530 178.301 176.870 -0.165 0.000 1.262 154 L CA -0.218 54.450 54.840 -0.286 0.000 1.058 154 L CB 0.395 42.304 42.059 -0.250 0.000 1.383 154 L HN 0.285 nan 8.230 nan 0.000 0.512 155 Q N -0.827 118.893 119.800 -0.134 0.000 2.170 155 Q HA -0.189 4.151 4.340 -0.000 0.000 0.203 155 Q C 1.183 177.162 176.000 -0.036 0.000 0.976 155 Q CA 1.112 56.868 55.803 -0.079 0.000 0.858 155 Q CB -0.055 28.653 28.738 -0.050 0.000 0.907 155 Q HN 0.313 nan 8.270 nan 0.000 0.433 156 E N 0.831 121.020 120.200 -0.017 0.000 2.338 156 E HA -0.043 4.307 4.350 -0.000 0.000 0.197 156 E C 1.798 178.397 176.600 -0.001 0.000 1.007 156 E CA 0.450 56.853 56.400 0.005 0.000 0.849 156 E CB 0.017 29.733 29.700 0.026 0.000 0.774 156 E HN 0.448 nan 8.360 nan 0.000 0.506 157 L N 0.077 121.287 121.223 -0.023 0.000 2.168 157 L HA 0.042 4.382 4.340 -0.000 0.000 0.203 157 L C 2.090 178.957 176.870 -0.005 0.000 1.078 157 L CA 0.576 55.408 54.840 -0.013 0.000 0.780 157 L CB -0.067 41.972 42.059 -0.034 0.000 0.939 157 L HN 0.070 nan 8.230 nan 0.000 0.451 158 I N -0.061 120.493 120.570 -0.027 0.000 2.614 158 I HA -0.272 3.898 4.170 -0.000 0.000 0.258 158 I C 1.989 178.101 176.117 -0.007 0.000 1.189 158 I CA 1.104 62.390 61.300 -0.024 0.000 1.462 158 I CB -0.131 37.837 38.000 -0.054 0.000 1.092 158 I HN 0.271 nan 8.210 nan 0.000 0.442 159 K N 0.604 121.004 120.400 0.001 0.000 2.356 159 K HA 0.160 4.480 4.320 -0.000 0.000 0.195 159 K C 2.163 178.780 176.600 0.028 0.000 1.037 159 K CA 0.632 56.926 56.287 0.011 0.000 1.014 159 K CB 0.153 32.660 32.500 0.012 0.000 0.815 159 K HN 0.167 nan 8.250 nan 0.000 0.507 160 A N 2.437 125.282 122.820 0.041 0.000 1.986 160 A HA -0.094 4.226 4.320 -0.000 0.000 0.220 160 A C -0.803 176.829 177.584 0.081 0.000 1.171 160 A CA 1.133 53.215 52.037 0.076 0.000 0.640 160 A CB -1.252 17.808 19.000 0.100 0.000 0.811 160 A HN 0.124 nan 8.150 nan 0.000 0.451 161 P HA 0.011 nan 4.420 nan 0.000 0.242 161 P C 0.813 178.115 177.300 0.004 0.000 1.198 161 P CA 1.192 64.299 63.100 0.013 0.000 0.756 161 P CB 0.170 31.871 31.700 0.001 0.000 0.911 162 S N -1.687 114.025 115.700 0.021 0.000 2.524 162 S HA 0.171 4.641 4.470 -0.000 0.000 0.222 162 S C 1.552 176.169 174.600 0.028 0.000 1.040 162 S CA -0.012 58.197 58.200 0.016 0.000 0.915 162 S CB 0.218 63.427 63.200 0.015 0.000 0.831 162 S HN 0.203 nan 8.310 nan 0.000 0.492 163 R N -0.007 120.526 120.500 0.055 0.000 2.038 163 R HA 0.269 4.609 4.340 -0.000 0.000 0.214 163 R C 0.713 177.086 176.300 0.123 0.000 1.249 163 R CA 0.227 56.373 56.100 0.077 0.000 1.025 163 R CB -0.456 29.894 30.300 0.083 0.000 0.911 163 R HN 0.327 nan 8.270 nan 0.000 0.456 164 Y N 2.063 122.368 120.300 0.007 0.000 2.289 164 Y HA 0.177 4.727 4.550 -0.000 0.000 0.332 164 Y C -0.152 175.753 175.900 0.009 0.000 1.324 164 Y CA -1.616 56.489 58.100 0.009 0.000 1.478 164 Y CB 0.471 38.937 38.460 0.010 0.000 1.378 164 Y HN -0.073 nan 8.280 nan 0.000 0.558 165 N N 2.876 121.030 118.700 -0.911 0.000 2.868 165 N HA 0.287 5.027 4.740 -0.000 0.000 0.252 165 N C -2.040 172.970 175.510 -0.832 0.000 1.130 165 N CA 0.045 52.658 53.050 -0.728 0.000 1.026 165 N CB -0.740 37.436 38.487 -0.517 0.000 1.335 165 N HN 0.609 nan 8.380 nan 0.000 0.516 166 L N 1.927 122.902 121.223 -0.413 0.000 2.434 166 L HA 0.570 4.909 4.340 -0.000 0.000 0.260 166 L C -1.005 175.814 176.870 -0.085 0.000 0.983 166 L CA -0.528 54.196 54.840 -0.194 0.000 0.820 166 L CB 1.841 43.894 42.059 -0.011 0.000 1.361 166 L HN 0.300 nan 8.230 nan 0.000 0.410 167 R N 4.366 124.837 120.500 -0.047 0.000 2.468 167 R HA 0.617 4.956 4.340 -0.000 0.000 0.302 167 R C -1.660 174.630 176.300 -0.016 0.000 1.041 167 R CA -0.778 55.301 56.100 -0.036 0.000 0.899 167 R CB 1.297 31.566 30.300 -0.051 0.000 1.167 167 R HN 0.440 nan 8.270 nan 0.000 0.483 168 L N -0.521 120.700 121.223 -0.004 0.000 2.334 168 L HA 0.656 4.996 4.340 -0.000 0.000 0.273 168 L C -0.398 176.468 176.870 -0.007 0.000 1.013 168 L CA -0.736 54.106 54.840 0.003 0.000 0.816 168 L CB 1.083 43.158 42.059 0.026 0.000 1.278 168 L HN 0.221 nan 8.230 nan 0.000 0.431 169 K N 3.148 123.540 120.400 -0.014 0.000 2.123 169 K HA 0.663 4.983 4.320 -0.000 0.000 0.259 169 K C -1.071 175.535 176.600 0.010 0.000 0.960 169 K CA -0.707 55.573 56.287 -0.011 0.000 0.872 169 K CB 2.152 34.634 32.500 -0.030 0.000 1.079 169 K HN 0.520 nan 8.250 nan 0.000 0.440 170 I N 3.347 123.937 120.570 0.032 0.000 2.355 170 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 170 I C -0.075 176.094 176.117 0.086 0.000 0.999 170 I CA -0.541 60.810 61.300 0.086 0.000 1.163 170 I CB 1.140 39.208 38.000 0.112 0.000 1.316 170 I HN 0.502 nan 8.210 nan 0.000 0.454 171 R N 4.039 124.578 120.500 0.065 0.000 2.803 171 R HA 0.584 4.924 4.340 -0.000 0.000 0.276 171 R C -0.692 175.525 176.300 -0.138 0.000 0.978 171 R CA -0.795 55.300 56.100 -0.008 0.000 0.939 171 R CB 2.792 33.082 30.300 -0.016 0.000 1.179 171 R HN 0.555 nan 8.270 nan 0.000 0.472 172 Q N 1.829 121.479 119.800 -0.251 0.000 2.342 172 Q HA 0.329 4.669 4.340 -0.000 0.000 0.267 172 Q C -1.013 174.844 176.000 -0.238 0.000 1.038 172 Q CA -0.946 54.553 55.803 -0.507 0.000 0.832 172 Q CB 1.381 29.727 28.738 -0.653 0.000 1.323 172 Q HN 0.232 nan 8.270 nan 0.000 0.448 173 L N 3.978 125.080 121.223 -0.202 0.000 2.452 173 L HA 0.378 4.718 4.340 -0.000 0.000 0.267 173 L C -1.993 174.823 176.870 -0.090 0.000 1.188 173 L CA -1.533 53.254 54.840 -0.088 0.000 0.821 173 L CB -0.338 41.694 42.059 -0.045 0.000 1.102 173 L HN 0.638 nan 8.230 nan 0.000 0.470 174 P HA 0.250 nan 4.420 nan 0.000 0.278 174 P C 0.189 177.472 177.300 -0.029 0.000 1.258 174 P CA -0.446 62.630 63.100 -0.039 0.000 0.811 174 P CB 0.496 32.179 31.700 -0.027 0.000 1.063 175 A N 1.152 123.961 122.820 -0.018 0.000 1.909 175 A HA -0.194 4.126 4.320 -0.000 0.000 0.221 175 A C 0.943 178.521 177.584 -0.010 0.000 1.223 175 A CA 2.195 54.227 52.037 -0.009 0.000 0.658 175 A CB -1.436 17.561 19.000 -0.005 0.000 0.831 175 A HN 0.739 nan 8.150 nan 0.000 0.462 176 D N -1.976 118.415 120.400 -0.014 0.000 2.256 176 D HA 0.277 4.917 4.640 -0.000 0.000 0.240 176 D C 0.411 176.698 176.300 -0.023 0.000 1.062 176 D CA 0.264 54.255 54.000 -0.015 0.000 0.832 176 D CB 1.270 42.063 40.800 -0.013 0.000 1.135 176 D HN 0.089 nan 8.370 nan 0.000 0.484 177 T N 2.330 116.867 114.554 -0.029 0.000 2.929 177 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 177 T C 1.477 176.154 174.700 -0.038 0.000 1.085 177 T CA 0.861 62.936 62.100 -0.042 0.000 1.125 177 T CB -0.017 68.817 68.868 -0.057 0.000 0.874 177 T HN 0.296 nan 8.240 nan 0.000 0.494 178 K N 1.431 121.813 120.400 -0.030 0.000 2.360 178 K HA -0.034 4.286 4.320 -0.000 0.000 0.201 178 K C 0.237 176.824 176.600 -0.022 0.000 1.046 178 K CA 0.746 57.017 56.287 -0.026 0.000 0.940 178 K CB -0.039 32.449 32.500 -0.020 0.000 0.748 178 K HN 0.148 nan 8.250 nan 0.000 0.465 179 D N -1.101 119.287 120.400 -0.021 0.000 2.607 179 D HA 0.267 4.907 4.640 -0.000 0.000 0.318 179 D C -0.669 175.620 176.300 -0.017 0.000 1.212 179 D CA -0.043 53.947 54.000 -0.017 0.000 0.861 179 D CB 0.873 41.666 40.800 -0.012 0.000 1.064 179 D HN 0.041 nan 8.370 nan 0.000 0.500 180 A N 0.811 123.618 122.820 -0.022 0.000 2.379 180 A HA 0.080 4.399 4.320 -0.000 0.000 0.236 180 A C 1.862 179.444 177.584 -0.005 0.000 1.272 180 A CA 0.098 52.125 52.037 -0.016 0.000 0.886 180 A CB 0.174 19.155 19.000 -0.031 0.000 0.962 180 A HN 0.097 nan 8.150 nan 0.000 0.504 181 K N 0.177 120.572 120.400 -0.007 0.000 2.044 181 K HA -0.020 4.299 4.320 -0.000 0.000 0.204 181 K C -0.951 175.652 176.600 0.006 0.000 1.049 181 K CA 1.118 57.404 56.287 -0.001 0.000 0.945 181 K CB -0.817 31.679 32.500 -0.005 0.000 0.724 181 K HN 0.239 nan 8.250 nan 0.000 0.440 182 P HA -0.188 nan 4.420 nan 0.000 0.217 182 P C 1.367 178.670 177.300 0.006 0.000 1.148 182 P CA 1.051 64.153 63.100 0.003 0.000 0.828 182 P CB 0.097 31.796 31.700 -0.001 0.000 0.783 183 L N -1.348 119.881 121.223 0.009 0.000 2.049 183 L HA -0.041 4.298 4.340 -0.000 0.000 0.203 183 L C 2.198 179.087 176.870 0.033 0.000 1.074 183 L CA 1.535 56.384 54.840 0.016 0.000 0.749 183 L CB -1.129 40.941 42.059 0.018 0.000 0.907 183 L HN -0.178 nan 8.230 nan 0.000 0.439 184 L N -0.087 121.163 121.223 0.045 0.000 2.187 184 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 184 L C 2.573 179.473 176.870 0.051 0.000 1.100 184 L CA 1.487 56.366 54.840 0.064 0.000 0.765 184 L CB -0.507 41.583 42.059 0.052 0.000 0.904 184 L HN 0.359 nan 8.230 nan 0.000 0.437 185 K N 0.062 120.481 120.400 0.032 0.000 2.228 185 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 185 K C 1.855 178.467 176.600 0.020 0.000 1.051 185 K CA 0.836 57.140 56.287 0.028 0.000 0.960 185 K CB 0.193 32.704 32.500 0.018 0.000 0.743 185 K HN 0.327 nan 8.250 nan 0.000 0.458 186 E N 0.178 120.384 120.200 0.011 0.000 2.072 186 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 186 E C 1.981 178.571 176.600 -0.017 0.000 0.982 186 E CA 1.207 57.604 56.400 -0.005 0.000 0.803 186 E CB 0.024 29.719 29.700 -0.008 0.000 0.755 186 E HN 0.334 nan 8.360 nan 0.000 0.453 187 M N 0.586 120.185 119.600 -0.001 0.000 2.175 187 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 187 M C 2.379 178.664 176.300 -0.025 0.000 1.063 187 M CA 1.269 56.558 55.300 -0.018 0.000 1.119 187 M CB -0.141 32.478 32.600 0.031 0.000 1.377 187 M HN -0.077 nan 8.290 nan 0.000 0.415 188 K N 0.572 121.001 120.400 0.048 0.000 2.002 188 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 188 K C 2.175 178.777 176.600 0.004 0.000 1.048 188 K CA 1.414 57.760 56.287 0.098 0.000 0.930 188 K CB -0.120 32.462 32.500 0.135 0.000 0.714 188 K HN 0.158 nan 8.250 nan 0.000 0.438 189 R N -0.430 120.068 120.500 -0.004 0.000 2.159 189 R HA -0.107 4.232 4.340 -0.000 0.000 0.237 189 R C 1.725 177.977 176.300 -0.080 0.000 1.131 189 R CA 1.580 57.664 56.100 -0.027 0.000 0.982 189 R CB -0.232 30.058 30.300 -0.016 0.000 0.868 189 R HN 0.322 nan 8.270 nan 0.000 0.453 190 G N -0.317 108.413 108.800 -0.118 0.000 3.189 190 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.225 190 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.225 190 G C -0.318 174.401 174.900 -0.301 0.000 1.159 190 G CA -0.301 44.700 45.100 -0.165 0.000 0.763 190 G HN 0.219 nan 8.290 nan 0.000 0.549 191 K N 0.473 120.612 120.400 -0.434 0.000 3.077 191 K HA -0.177 4.143 4.320 -0.000 0.000 0.264 191 K C -0.565 175.343 176.600 -1.154 0.000 1.008 191 K CA 0.783 56.482 56.287 -0.979 0.000 0.740 191 K CB -1.451 30.633 32.500 -0.693 0.000 1.273 191 K HN 0.569 nan 8.250 nan 0.000 0.477 192 E N 0.468 120.231 120.200 -0.729 0.000 1.892 192 E HA 0.078 4.428 4.350 -0.000 0.000 0.271 192 E C 0.389 176.690 176.600 -0.497 0.000 1.146 192 E CA -0.340 55.761 56.400 -0.497 0.000 1.096 192 E CB -0.052 29.501 29.700 -0.245 0.000 1.155 192 E HN 0.170 nan 8.360 nan 0.000 0.458 193 F N 0.189 119.833 119.950 -0.511 0.000 2.615 193 F HA -0.007 4.520 4.527 -0.001 0.000 0.297 193 F C 1.009 176.257 175.800 -0.920 0.000 1.124 193 F CA 0.343 57.830 58.000 -0.855 0.000 1.451 193 F CB 0.027 38.382 39.000 -1.076 0.000 1.103 193 F HN 0.309 nan 8.300 nan 0.000 0.569 194 H N 0.157 118.915 119.070 -0.520 0.000 2.504 194 H HA 0.605 5.160 4.556 -0.000 0.000 0.322 194 H C -0.551 174.427 175.328 -0.585 0.000 1.055 194 H CA -0.428 55.061 56.048 -0.932 0.000 1.231 194 H CB 1.664 30.380 29.762 -1.744 0.000 1.417 194 H HN -0.240 nan 8.280 nan 0.000 0.472 195 V N 5.025 124.754 119.914 -0.308 0.000 2.925 195 V HA 0.350 4.470 4.120 -0.000 0.000 0.311 195 V C -0.000 176.013 176.094 -0.135 0.000 1.104 195 V CA -0.729 61.432 62.300 -0.232 0.000 0.954 195 V CB 2.932 34.542 31.823 -0.355 0.000 1.022 195 V HN 0.599 nan 8.190 nan 0.000 0.427 196 I N 3.587 124.041 120.570 -0.193 0.000 2.382 196 I HA 0.439 4.608 4.170 -0.000 0.000 0.286 196 I C -1.253 174.697 176.117 -0.279 0.000 1.002 196 I CA -0.231 60.981 61.300 -0.147 0.000 1.135 196 I CB 1.458 39.462 38.000 0.006 0.000 1.288 196 I HN 0.410 nan 8.210 nan 0.000 0.448 197 F N 4.072 123.947 119.950 -0.125 0.000 2.371 197 F HA 0.188 4.715 4.527 -0.000 0.000 0.363 197 F C 0.543 176.387 175.800 0.074 0.000 1.122 197 F CA -0.821 57.157 58.000 -0.037 0.000 1.129 197 F CB 0.641 39.600 39.000 -0.069 0.000 1.173 197 F HN 0.399 nan 8.300 nan 0.000 0.489 198 D N 4.295 124.854 120.400 0.264 0.000 2.479 198 D HA 0.475 5.114 4.640 -0.000 0.000 0.218 198 D C -0.902 175.518 176.300 0.201 0.000 1.131 198 D CA -0.018 54.094 54.000 0.185 0.000 0.916 198 D CB 0.121 40.980 40.800 0.098 0.000 1.022 198 D HN 0.566 nan 8.370 nan 0.000 0.515 199 C N 1.146 120.580 119.300 0.223 0.000 3.295 199 C HA 0.753 5.213 4.460 -0.000 0.000 0.341 199 C C 0.155 175.258 174.990 0.190 0.000 1.418 199 C CA -0.999 58.127 59.018 0.180 0.000 1.240 199 C CB 0.633 28.468 27.740 0.158 0.000 1.562 199 C HN 0.497 nan 8.230 nan 0.000 0.457 200 S N 0.639 116.445 115.700 0.176 0.000 2.573 200 S HA 0.167 4.637 4.470 -0.000 0.000 0.277 200 S C 1.221 175.982 174.600 0.268 0.000 1.346 200 S CA 0.922 59.259 58.200 0.230 0.000 1.034 200 S CB 0.283 63.634 63.200 0.252 0.000 0.879 200 S HN 1.470 nan 8.310 nan 0.000 0.528 201 H N 1.317 120.414 119.070 0.045 0.000 2.422 201 H HA -0.093 4.463 4.556 -0.000 0.000 0.298 201 H C 1.272 176.570 175.328 -0.050 0.000 1.098 201 H CA 2.072 58.102 56.048 -0.029 0.000 1.315 201 H CB -1.065 28.683 29.762 -0.023 0.000 1.382 201 H HN 0.834 nan 8.280 nan 0.000 0.523 202 E N 0.087 120.210 120.200 -0.129 0.000 2.106 202 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 202 E C 2.213 178.757 176.600 -0.094 0.000 0.984 202 E CA 1.093 57.362 56.400 -0.218 0.000 0.806 202 E CB 0.004 29.625 29.700 -0.132 0.000 0.750 202 E HN 0.321 nan 8.360 nan 0.000 0.458 203 M N -0.003 119.586 119.600 -0.018 0.000 2.288 203 M HA 0.041 4.521 4.480 -0.000 0.000 0.266 203 M C 2.322 178.564 176.300 -0.097 0.000 1.072 203 M CA 0.899 56.177 55.300 -0.037 0.000 1.132 203 M CB -0.489 32.118 32.600 0.013 0.000 1.386 203 M HN 0.161 nan 8.290 nan 0.000 0.432 204 A N 0.219 122.989 122.820 -0.083 0.000 1.930 204 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 204 A C 2.372 179.818 177.584 -0.231 0.000 1.175 204 A CA 1.719 53.660 52.037 -0.160 0.000 0.627 204 A CB -0.716 18.162 19.000 -0.203 0.000 0.815 204 A HN 0.449 nan 8.150 nan 0.000 0.443 205 A N -0.566 122.140 122.820 -0.189 0.000 1.933 205 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 205 A C 2.282 179.792 177.584 -0.124 0.000 1.175 205 A CA 1.845 53.788 52.037 -0.156 0.000 0.628 205 A CB -1.066 17.843 19.000 -0.152 0.000 0.814 205 A HN 0.691 nan 8.150 nan 0.000 0.444 206 G N -0.971 107.750 108.800 -0.131 0.000 2.494 206 G HA2 0.067 4.027 3.960 -0.000 0.000 0.216 206 G HA3 0.067 4.027 3.960 -0.000 0.000 0.216 206 G C 1.360 176.175 174.900 -0.142 0.000 1.140 206 G CA 0.888 45.923 45.100 -0.109 0.000 0.801 206 G HN 0.384 nan 8.290 nan 0.000 0.536 207 I N 0.727 121.165 120.570 -0.220 0.000 2.333 207 I HA 0.122 4.292 4.170 -0.000 0.000 0.246 207 I C 2.517 178.436 176.117 -0.329 0.000 1.106 207 I CA 0.576 61.691 61.300 -0.309 0.000 1.411 207 I CB -0.060 37.614 38.000 -0.543 0.000 1.082 207 I HN 0.046 nan 8.210 nan 0.000 0.420 208 L N -0.078 120.929 121.223 -0.359 0.000 2.187 208 L HA -0.255 4.084 4.340 -0.000 0.000 0.213 208 L C 2.395 179.111 176.870 -0.257 0.000 1.100 208 L CA 1.339 55.913 54.840 -0.443 0.000 0.765 208 L CB -0.822 40.891 42.059 -0.577 0.000 0.904 208 L HN 0.232 nan 8.230 nan 0.000 0.437 209 K N -0.389 119.962 120.400 -0.081 0.000 2.025 209 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 209 K C 2.206 178.789 176.600 -0.029 0.000 1.049 209 K CA 1.058 57.356 56.287 0.019 0.000 0.933 209 K CB -0.062 32.442 32.500 0.007 0.000 0.714 209 K HN 0.313 nan 8.250 nan 0.000 0.438 210 Q N 0.127 119.882 119.800 -0.074 0.000 2.167 210 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 210 Q C 2.139 178.097 176.000 -0.070 0.000 0.970 210 Q CA 1.360 57.126 55.803 -0.062 0.000 0.855 210 Q CB -0.231 28.466 28.738 -0.068 0.000 0.911 210 Q HN 0.305 nan 8.270 nan 0.000 0.438 211 A N 1.085 123.831 122.820 -0.123 0.000 1.898 211 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 211 A C 2.168 179.688 177.584 -0.108 0.000 1.181 211 A CA 1.083 53.037 52.037 -0.138 0.000 0.620 211 A CB -0.626 18.220 19.000 -0.256 0.000 0.819 211 A HN 0.296 nan 8.150 nan 0.000 0.442 212 L N 0.013 121.189 121.223 -0.078 0.000 2.012 212 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 212 L C 2.706 179.582 176.870 0.011 0.000 1.073 212 L CA 2.287 57.135 54.840 0.013 0.000 0.748 212 L CB -0.777 41.375 42.059 0.155 0.000 0.891 212 L HN 0.354 nan 8.230 nan 0.000 0.431 213 A N -1.313 121.510 122.820 0.005 0.000 2.024 213 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 213 A C 2.131 179.714 177.584 -0.001 0.000 1.164 213 A CA 2.018 54.057 52.037 0.003 0.000 0.643 213 A CB -0.501 18.498 19.000 -0.003 0.000 0.806 213 A HN 0.516 nan 8.150 nan 0.000 0.451 214 M N -1.839 117.753 119.600 -0.012 0.000 2.441 214 M HA 0.156 4.636 4.480 -0.000 0.000 0.244 214 M C 1.246 177.546 176.300 0.000 0.000 1.122 214 M CA 0.972 56.269 55.300 -0.005 0.000 1.041 214 M CB -0.195 32.398 32.600 -0.012 0.000 1.438 214 M HN 0.739 nan 8.290 nan 0.000 0.484 215 G N 1.691 110.485 108.800 -0.011 0.000 2.212 215 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.255 215 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.255 215 G C 0.371 175.252 174.900 -0.031 0.000 1.062 215 G CA 0.195 45.298 45.100 0.006 0.000 0.815 215 G HN 0.496 nan 8.290 nan 0.000 0.497 216 M N -0.437 119.062 119.600 -0.169 0.000 2.412 216 M HA 0.401 4.881 4.480 -0.000 0.000 0.315 216 M C 0.707 176.767 176.300 -0.400 0.000 1.092 216 M CA 0.116 55.061 55.300 -0.591 0.000 0.974 216 M CB 0.439 32.641 32.600 -0.664 0.000 1.437 216 M HN 0.107 nan 8.290 nan 0.000 0.524 217 M N 2.015 121.551 119.600 -0.107 0.000 2.628 217 M HA 0.331 4.810 4.480 -0.000 0.000 0.327 217 M C 0.110 176.444 176.300 0.057 0.000 1.223 217 M CA 0.223 55.535 55.300 0.019 0.000 1.221 217 M CB -0.526 32.082 32.600 0.014 0.000 1.202 217 M HN 0.205 nan 8.290 nan 0.000 0.473 218 T N -2.154 112.461 114.554 0.101 0.000 2.681 218 T HA 0.433 4.783 4.350 -0.000 0.000 0.296 218 T C 0.777 175.475 174.700 -0.003 0.000 1.157 218 T CA -0.663 61.450 62.100 0.022 0.000 1.025 218 T CB 1.679 70.522 68.868 -0.043 0.000 1.441 218 T HN 0.496 nan 8.240 nan 0.000 0.504 219 E N 0.022 120.123 120.200 -0.165 0.000 2.511 219 E HA -0.045 4.305 4.350 -0.000 0.000 0.196 219 E C 0.769 177.295 176.600 -0.123 0.000 1.066 219 E CA 0.629 56.938 56.400 -0.152 0.000 0.871 219 E CB -0.355 29.235 29.700 -0.182 0.000 0.863 219 E HN 0.674 nan 8.360 nan 0.000 0.520 220 Y N 0.303 120.469 120.300 -0.224 0.000 2.365 220 Y HA 0.103 4.653 4.550 -0.000 0.000 0.293 220 Y C 0.713 176.197 175.900 -0.693 0.000 1.119 220 Y CA -0.443 57.290 58.100 -0.611 0.000 1.203 220 Y CB -0.425 37.437 38.460 -0.996 0.000 1.026 220 Y HN -0.048 nan 8.280 nan 0.000 0.549 221 Y N -0.640 119.547 120.300 -0.189 0.000 2.376 221 Y HA 0.423 4.973 4.550 0.000 0.000 0.325 221 Y C 0.011 175.736 175.900 -0.292 0.000 1.199 221 Y CA -0.721 57.201 58.100 -0.297 0.000 1.206 221 Y CB 1.049 39.335 38.460 -0.291 0.000 1.229 221 Y HN -0.071 nan 8.280 nan 0.000 0.480 222 H N 1.467 120.304 119.070 -0.389 0.000 2.840 222 H HA 0.398 4.953 4.556 -0.000 0.000 0.340 222 H C -1.921 173.261 175.328 -0.244 0.000 1.004 222 H CA -0.857 55.093 56.048 -0.163 0.000 1.288 222 H CB 0.895 30.703 29.762 0.077 0.000 1.607 222 H HN 0.633 nan 8.280 nan 0.000 0.522 223 Y N 5.003 125.586 120.300 0.471 0.000 2.352 223 Y HA 0.353 4.903 4.550 0.000 0.000 0.339 223 Y C -0.033 175.953 175.900 0.144 0.000 0.992 223 Y CA -0.803 57.399 58.100 0.170 0.000 1.100 223 Y CB 1.267 39.775 38.460 0.079 0.000 1.192 223 Y HN 0.400 nan 8.280 nan 0.000 0.458 224 I N 4.011 124.642 120.570 0.102 0.000 2.412 224 I HA 0.340 4.510 4.170 -0.000 0.000 0.296 224 I C -1.083 174.940 176.117 -0.157 0.000 0.987 224 I CA -0.775 60.559 61.300 0.056 0.000 1.180 224 I CB 1.415 39.446 38.000 0.052 0.000 1.340 224 I HN 0.439 nan 8.210 nan 0.000 0.455 225 F N 2.418 122.498 119.950 0.217 0.000 2.467 225 F HA 0.207 4.734 4.527 -0.000 0.000 0.336 225 F C 1.497 177.405 175.800 0.181 0.000 1.123 225 F CA -0.607 57.523 58.000 0.216 0.000 0.964 225 F CB 1.975 41.090 39.000 0.191 0.000 1.136 225 F HN 0.541 nan 8.300 nan 0.000 0.447 226 T N -2.163 112.581 114.554 0.317 0.000 2.867 226 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 226 T C 1.191 176.050 174.700 0.265 0.000 1.057 226 T CA 0.884 63.128 62.100 0.240 0.000 1.136 226 T CB -0.435 68.507 68.868 0.122 0.000 0.874 226 T HN 0.534 nan 8.240 nan 0.000 0.466 227 T N 1.171 115.895 114.554 0.284 0.000 2.946 227 T HA 0.168 4.518 4.350 -0.000 0.000 0.312 227 T C 0.884 175.703 174.700 0.199 0.000 1.066 227 T CA -0.069 62.162 62.100 0.219 0.000 1.138 227 T CB 0.002 68.981 68.868 0.184 0.000 1.014 227 T HN 0.343 nan 8.240 nan 0.000 0.544 228 L N 3.034 124.345 121.223 0.148 0.000 2.585 228 L HA 0.257 4.597 4.340 -0.000 0.000 0.226 228 L C 1.036 177.975 176.870 0.115 0.000 1.113 228 L CA 0.214 55.133 54.840 0.133 0.000 0.876 228 L CB 0.199 42.296 42.059 0.064 0.000 1.072 228 L HN 0.543 nan 8.230 nan 0.000 0.468 229 D N 0.492 120.935 120.400 0.072 0.000 3.179 229 D HA 0.084 4.723 4.640 -0.000 0.000 0.267 229 D C 1.311 177.677 176.300 0.108 0.000 1.348 229 D CA 0.009 54.068 54.000 0.099 0.000 0.897 229 D CB 1.184 41.931 40.800 -0.089 0.000 1.062 229 D HN 0.068 nan 8.370 nan 0.000 0.494 230 L N -0.477 120.808 121.223 0.104 0.000 2.156 230 L HA 0.026 4.365 4.340 -0.000 0.000 0.208 230 L C 1.517 178.330 176.870 -0.096 0.000 1.095 230 L CA 1.327 56.149 54.840 -0.030 0.000 0.770 230 L CB -0.385 41.668 42.059 -0.010 0.000 0.914 230 L HN 0.062 nan 8.230 nan 0.000 0.439 231 F N -0.706 119.193 119.950 -0.084 0.000 2.699 231 F HA -0.019 4.507 4.527 -0.000 0.000 0.298 231 F C 2.234 177.596 175.800 -0.730 0.000 1.154 231 F CA 0.743 58.622 58.000 -0.202 0.000 1.457 231 F CB -0.465 38.580 39.000 0.075 0.000 1.106 231 F HN 0.147 nan 8.300 nan 0.000 0.585 232 A N -0.588 121.932 122.820 -0.498 0.000 2.119 232 A HA 0.091 4.410 4.320 -0.000 0.000 0.216 232 A C 0.835 178.183 177.584 -0.393 0.000 1.152 232 A CA 0.417 52.043 52.037 -0.684 0.000 0.708 232 A CB -0.478 18.532 19.000 0.018 0.000 0.805 232 A HN 0.123 nan 8.150 nan 0.000 0.460 233 L N 0.569 121.615 121.223 -0.294 0.000 2.350 233 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 233 L C 0.011 176.755 176.870 -0.211 0.000 1.099 233 L CA -0.279 54.424 54.840 -0.228 0.000 0.808 233 L CB 0.939 42.865 42.059 -0.222 0.000 1.149 233 L HN 0.189 nan 8.230 nan 0.000 0.442 234 D N 1.834 122.140 120.400 -0.157 0.000 2.383 234 D HA 0.109 4.749 4.640 -0.000 0.000 0.252 234 D C 0.259 176.484 176.300 -0.125 0.000 1.166 234 D CA 0.289 54.206 54.000 -0.139 0.000 0.879 234 D CB 1.111 41.835 40.800 -0.126 0.000 1.164 234 D HN 0.222 nan 8.370 nan 0.000 0.462 235 V N 3.655 123.483 119.914 -0.144 0.000 3.432 235 V HA 0.045 4.165 4.120 -0.000 0.000 0.298 235 V C 1.644 177.622 176.094 -0.193 0.000 1.464 235 V CA -0.056 62.176 62.300 -0.114 0.000 1.046 235 V CB 0.397 32.141 31.823 -0.132 0.000 0.887 235 V HN 0.542 nan 8.190 nan 0.000 0.441 236 E N 2.020 122.091 120.200 -0.215 0.000 2.085 236 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 236 E C -0.553 175.897 176.600 -0.250 0.000 0.994 236 E CA 2.018 58.299 56.400 -0.197 0.000 0.801 236 E CB -0.742 28.881 29.700 -0.128 0.000 0.743 236 E HN 0.456 nan 8.360 nan 0.000 0.453 237 P HA -0.061 nan 4.420 nan 0.000 0.230 237 P C -0.029 176.962 177.300 -0.515 0.000 1.158 237 P CA 1.073 63.815 63.100 -0.596 0.000 0.769 237 P CB 0.055 31.142 31.700 -1.022 0.000 0.807 238 Y N -1.595 118.670 120.300 -0.060 0.000 2.448 238 Y HA 0.229 4.779 4.550 -0.000 0.000 0.257 238 Y C 1.985 177.829 175.900 -0.094 0.000 1.089 238 Y CA -0.550 57.518 58.100 -0.053 0.000 1.245 238 Y CB -0.669 37.758 38.460 -0.055 0.000 1.282 238 Y HN -0.117 nan 8.280 nan 0.000 0.529 239 R N -0.960 119.473 120.500 -0.111 0.000 2.280 239 R HA -0.055 4.285 4.340 -0.000 0.000 0.207 239 R C 0.421 176.542 176.300 -0.299 0.000 1.043 239 R CA 1.475 57.428 56.100 -0.245 0.000 1.006 239 R CB -0.694 29.365 30.300 -0.401 0.000 0.885 239 R HN 0.228 nan 8.270 nan 0.000 0.467 240 Y N 0.845 121.152 120.300 0.011 0.000 2.497 240 Y HA 0.149 4.699 4.550 -0.000 0.000 0.265 240 Y C 2.421 178.324 175.900 0.004 0.000 1.111 240 Y CA 0.381 58.480 58.100 -0.001 0.000 1.288 240 Y CB 0.404 38.855 38.460 -0.015 0.000 1.082 240 Y HN 0.212 nan 8.280 nan 0.000 0.536 241 S N -0.834 114.952 115.700 0.144 0.000 2.453 241 S HA 0.077 4.547 4.470 -0.000 0.000 0.231 241 S C 1.916 176.544 174.600 0.047 0.000 1.005 241 S CA 0.628 58.884 58.200 0.094 0.000 0.949 241 S CB -0.707 62.559 63.200 0.110 0.000 0.774 241 S HN 0.574 nan 8.310 nan 0.000 0.510 242 G N 1.349 110.173 108.800 0.041 0.000 2.221 242 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.265 242 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.265 242 G C 0.146 175.044 174.900 -0.003 0.000 1.041 242 G CA 0.158 45.261 45.100 0.005 0.000 0.807 242 G HN 1.483 nan 8.290 nan 0.000 0.502 243 V N -2.652 117.284 119.914 0.038 0.000 3.237 243 V HA 0.494 4.614 4.120 -0.000 0.000 0.305 243 V C 0.614 176.705 176.094 -0.006 0.000 1.096 243 V CA -0.529 61.808 62.300 0.062 0.000 1.130 243 V CB 0.887 32.813 31.823 0.171 0.000 1.048 243 V HN 0.359 nan 8.190 nan 0.000 0.484 244 N N 1.702 120.353 118.700 -0.082 0.000 2.430 244 N HA 0.721 5.461 4.740 -0.000 0.000 0.292 244 N C -0.826 174.667 175.510 -0.029 0.000 1.051 244 N CA -0.500 52.370 53.050 -0.300 0.000 0.917 244 N CB 1.506 39.409 38.487 -0.974 0.000 1.164 244 N HN 0.707 nan 8.380 nan 0.000 0.484 245 M N 1.649 121.295 119.600 0.076 0.000 2.224 245 M HA 0.324 4.804 4.480 -0.000 0.000 0.281 245 M C -1.464 175.024 176.300 0.314 0.000 1.025 245 M CA -0.446 55.056 55.300 0.337 0.000 0.954 245 M CB 2.257 35.037 32.600 0.300 0.000 1.639 245 M HN 0.438 nan 8.290 nan 0.000 0.461 246 T N 1.364 116.178 114.554 0.434 0.000 2.912 246 T HA 0.894 5.244 4.350 -0.000 0.000 0.299 246 T C -0.336 174.499 174.700 0.224 0.000 1.052 246 T CA -0.782 61.498 62.100 0.300 0.000 0.996 246 T CB 2.215 71.324 68.868 0.402 0.000 1.070 246 T HN 0.881 nan 8.240 nan 0.000 0.465 247 G N 0.777 109.598 108.800 0.036 0.000 2.619 247 G HA2 0.704 4.664 3.960 -0.000 0.000 0.305 247 G HA3 0.704 4.664 3.960 -0.000 0.000 0.305 247 G C -2.014 172.716 174.900 -0.285 0.000 1.330 247 G CA -0.703 44.380 45.100 -0.027 0.000 0.789 247 G HN 0.473 nan 8.290 nan 0.000 0.487 248 F N -0.421 119.604 119.950 0.125 0.000 2.509 248 F HA 0.837 5.364 4.527 -0.000 0.000 0.334 248 F C 0.669 176.536 175.800 0.111 0.000 1.060 248 F CA -0.759 57.296 58.000 0.091 0.000 0.997 248 F CB 2.217 41.231 39.000 0.023 0.000 1.271 248 F HN 0.385 nan 8.300 nan 0.000 0.488 249 R N 1.629 122.316 120.500 0.312 0.000 2.512 249 R HA 0.398 4.738 4.340 -0.000 0.000 0.291 249 R C -0.430 175.937 176.300 0.112 0.000 1.097 249 R CA -0.390 55.823 56.100 0.188 0.000 0.940 249 R CB 1.317 31.726 30.300 0.181 0.000 1.198 249 R HN 0.768 nan 8.270 nan 0.000 0.429 250 I N 4.333 124.917 120.570 0.025 0.000 2.703 250 I HA 0.070 4.240 4.170 -0.000 0.000 0.259 250 I C 0.252 176.333 176.117 -0.060 0.000 1.151 250 I CA 0.359 61.632 61.300 -0.046 0.000 1.470 250 I CB 0.211 38.111 38.000 -0.166 0.000 1.112 250 I HN 0.585 nan 8.210 nan 0.000 0.437 251 L N 2.532 123.711 121.223 -0.073 0.000 2.600 251 L HA 0.106 4.446 4.340 -0.000 0.000 0.278 251 L C 0.229 177.029 176.870 -0.116 0.000 1.139 251 L CA 0.312 55.083 54.840 -0.115 0.000 0.933 251 L CB -1.142 40.835 42.059 -0.137 0.000 1.266 251 L HN 0.199 nan 8.230 nan 0.000 0.471 252 N N 2.431 121.065 118.700 -0.110 0.000 2.744 252 N HA -0.060 4.680 4.740 -0.000 0.000 0.290 252 N C 1.210 176.644 175.510 -0.126 0.000 1.206 252 N CA 0.739 53.729 53.050 -0.100 0.000 1.119 252 N CB 0.290 38.723 38.487 -0.090 0.000 1.449 252 N HN 0.766 nan 8.380 nan 0.000 0.514 253 T N -1.115 113.348 114.554 -0.152 0.000 3.023 253 T HA 0.002 4.352 4.350 -0.000 0.000 0.266 253 T C 1.203 175.832 174.700 -0.119 0.000 1.093 253 T CA 0.541 62.542 62.100 -0.165 0.000 1.129 253 T CB -0.016 68.709 68.868 -0.238 0.000 0.899 253 T HN 0.271 nan 8.240 nan 0.000 0.491 254 E N 1.842 121.984 120.200 -0.096 0.000 2.219 254 E HA -0.087 4.262 4.350 -0.000 0.000 0.198 254 E C 0.792 177.360 176.600 -0.054 0.000 0.998 254 E CA 0.587 56.951 56.400 -0.061 0.000 0.818 254 E CB -0.373 29.303 29.700 -0.040 0.000 0.741 254 E HN 0.567 nan 8.360 nan 0.000 0.477 255 N N 0.827 119.487 118.700 -0.067 0.000 2.488 255 N HA -0.005 4.735 4.740 -0.000 0.000 0.274 255 N C 0.518 175.991 175.510 -0.060 0.000 1.111 255 N CA 0.269 53.281 53.050 -0.062 0.000 0.974 255 N CB 1.172 39.612 38.487 -0.077 0.000 1.089 255 N HN -0.289 nan 8.380 nan 0.000 0.465 256 T N 2.616 117.143 114.554 -0.044 0.000 2.833 256 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 256 T C 1.417 176.095 174.700 -0.037 0.000 1.054 256 T CA 1.253 63.332 62.100 -0.035 0.000 1.135 256 T CB -0.023 68.832 68.868 -0.021 0.000 0.869 256 T HN 0.588 nan 8.240 nan 0.000 0.466 257 Q N 0.456 120.231 119.800 -0.042 0.000 2.124 257 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 257 Q C 2.552 178.521 176.000 -0.052 0.000 0.977 257 Q CA 1.123 56.904 55.803 -0.038 0.000 0.850 257 Q CB -0.455 28.256 28.738 -0.045 0.000 0.901 257 Q HN 0.410 nan 8.270 nan 0.000 0.429 258 V N 0.637 120.503 119.914 -0.080 0.000 2.453 258 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 258 V C 2.204 178.232 176.094 -0.110 0.000 1.048 258 V CA 1.636 63.869 62.300 -0.111 0.000 1.049 258 V CB -0.352 31.391 31.823 -0.133 0.000 0.672 258 V HN 0.257 nan 8.190 nan 0.000 0.457 259 S N 0.849 116.497 115.700 -0.087 0.000 2.383 259 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 259 S C 2.258 176.829 174.600 -0.048 0.000 1.026 259 S CA 1.641 59.794 58.200 -0.078 0.000 0.981 259 S CB -0.312 62.853 63.200 -0.057 0.000 0.818 259 S HN 0.816 nan 8.310 nan 0.000 0.472 260 S N 1.713 117.398 115.700 -0.026 0.000 2.387 260 S HA 0.064 4.534 4.470 -0.000 0.000 0.226 260 S C 1.753 176.370 174.600 0.027 0.000 1.026 260 S CA 0.667 58.870 58.200 0.004 0.000 0.972 260 S CB -0.638 62.571 63.200 0.015 0.000 0.814 260 S HN 0.492 nan 8.310 nan 0.000 0.477 261 I N 1.048 121.626 120.570 0.013 0.000 2.546 261 I HA 0.008 4.178 4.170 -0.000 0.000 0.255 261 I C 2.084 178.215 176.117 0.022 0.000 1.163 261 I CA 0.889 62.221 61.300 0.054 0.000 1.457 261 I CB -0.310 37.676 38.000 -0.023 0.000 1.092 261 I HN 0.273 nan 8.210 nan 0.000 0.434 262 I N 0.456 120.988 120.570 -0.063 0.000 2.546 262 I HA -0.209 3.961 4.170 -0.000 0.000 0.255 262 I C 2.487 178.611 176.117 0.011 0.000 1.163 262 I CA 1.126 62.369 61.300 -0.094 0.000 1.457 262 I CB -0.160 37.724 38.000 -0.194 0.000 1.092 262 I HN 0.242 nan 8.210 nan 0.000 0.434 263 E N 1.117 121.324 120.200 0.011 0.000 2.112 263 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 263 E C 1.949 178.559 176.600 0.016 0.000 0.979 263 E CA 0.672 57.083 56.400 0.018 0.000 0.814 263 E CB 0.226 29.934 29.700 0.012 0.000 0.762 263 E HN 0.301 nan 8.360 nan 0.000 0.460 264 K N 0.018 120.443 120.400 0.042 0.000 2.442 264 K HA -0.116 4.204 4.320 -0.000 0.000 0.198 264 K C 1.609 178.124 176.600 -0.142 0.000 1.042 264 K CA 0.694 56.989 56.287 0.015 0.000 0.958 264 K CB -0.038 32.562 32.500 0.167 0.000 0.766 264 K HN 0.377 nan 8.250 nan 0.000 0.474 265 W N 0.333 121.451 121.300 -0.303 0.000 2.525 265 W HA 0.020 4.679 4.660 -0.000 0.000 0.288 265 W C 1.341 177.708 176.519 -0.254 0.000 1.200 265 W CA 0.625 57.724 57.345 -0.410 0.000 1.349 265 W CB -0.159 29.088 29.460 -0.354 0.000 1.102 265 W HN -0.090 nan 8.180 nan 0.000 0.558 266 S N 1.395 117.070 115.700 -0.041 0.000 2.400 266 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 266 S C 0.918 175.405 174.600 -0.188 0.000 1.025 266 S CA 0.996 59.142 58.200 -0.090 0.000 0.993 266 S CB -0.321 62.895 63.200 0.027 0.000 0.808 266 S HN 0.152 nan 8.310 nan 0.000 0.478 267 M N 0.840 120.334 119.600 -0.177 0.000 2.227 267 M HA 0.144 4.624 4.480 -0.000 0.000 0.316 267 M C 0.549 176.677 176.300 -0.288 0.000 1.144 267 M CA 0.410 55.605 55.300 -0.175 0.000 1.121 267 M CB 0.039 32.576 32.600 -0.106 0.000 1.440 267 M HN 0.170 nan 8.290 nan 0.000 0.473 268 E N -1.307 118.756 120.200 -0.229 0.000 3.370 268 E HA -0.263 4.086 4.350 -0.000 0.000 0.291 268 E C -0.518 175.866 176.600 -0.361 0.000 0.916 268 E CA 0.364 56.608 56.400 -0.260 0.000 0.981 268 E CB -1.271 28.260 29.700 -0.281 0.000 1.498 268 E HN 0.431 nan 8.360 nan 0.000 0.452 269 R N 0.817 121.087 120.500 -0.385 0.000 2.221 269 R HA 0.256 4.596 4.340 -0.000 0.000 0.327 269 R C 0.720 176.874 176.300 -0.243 0.000 1.033 269 R CA -0.239 55.610 56.100 -0.419 0.000 0.887 269 R CB 0.578 30.589 30.300 -0.481 0.000 1.057 269 R HN 0.184 nan 8.270 nan 0.000 0.455 270 L N 3.314 124.411 121.223 -0.210 0.000 2.791 270 L HA 0.211 4.550 4.340 -0.000 0.000 0.239 270 L C 0.219 177.030 176.870 -0.099 0.000 1.203 270 L CA 0.241 55.002 54.840 -0.132 0.000 1.002 270 L CB 0.247 42.239 42.059 -0.111 0.000 1.295 270 L HN 0.383 nan 8.230 nan 0.000 0.504 271 Q N 0.826 120.566 119.800 -0.100 0.000 2.257 271 Q HA 0.478 4.817 4.340 -0.000 0.000 0.255 271 Q C 0.304 176.277 176.000 -0.044 0.000 0.920 271 Q CA -0.495 55.272 55.803 -0.059 0.000 0.927 271 Q CB 2.319 31.034 28.738 -0.039 0.000 1.229 271 Q HN 0.280 nan 8.270 nan 0.000 0.433 272 A N 4.600 127.400 122.820 -0.033 0.000 2.587 272 A HA 0.137 4.457 4.320 -0.000 0.000 0.233 272 A C -2.015 175.558 177.584 -0.018 0.000 1.049 272 A CA -0.765 51.256 52.037 -0.026 0.000 0.754 272 A CB -0.588 18.398 19.000 -0.022 0.000 0.977 272 A HN 0.450 nan 8.150 nan 0.000 0.509 273 P HA 0.217 nan 4.420 nan 0.000 0.270 273 P C -2.480 174.815 177.300 -0.008 0.000 1.227 273 P CA -0.724 62.371 63.100 -0.009 0.000 0.788 273 P CB -0.458 31.235 31.700 -0.012 0.000 0.926 274 P HA 0.095 nan 4.420 nan 0.000 0.271 274 P C -0.397 176.889 177.300 -0.022 0.000 1.216 274 P CA -0.062 63.029 63.100 -0.014 0.000 0.776 274 P CB 0.302 31.990 31.700 -0.021 0.000 0.881 275 K N 4.045 124.431 120.400 -0.023 0.000 2.559 275 K HA 0.034 4.353 4.320 -0.000 0.000 0.279 275 K C -1.927 174.655 176.600 -0.030 0.000 0.967 275 K CA -0.836 55.436 56.287 -0.024 0.000 1.000 275 K CB -0.699 31.787 32.500 -0.023 0.000 0.890 275 K HN 0.443 nan 8.250 nan 0.000 0.501 276 P HA -0.054 nan 4.420 nan 0.000 0.271 276 P C 0.005 177.283 177.300 -0.036 0.000 1.218 276 P CA 0.371 63.451 63.100 -0.033 0.000 0.780 276 P CB 0.641 32.323 31.700 -0.029 0.000 0.901 277 D N 0.383 120.758 120.400 -0.042 0.000 2.876 277 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 277 D C 1.140 177.413 176.300 -0.046 0.000 1.014 277 D CA 1.650 55.625 54.000 -0.041 0.000 1.012 277 D CB -1.737 39.043 40.800 -0.033 0.000 1.080 277 D HN 0.386 nan 8.370 nan 0.000 0.438 278 S N -0.798 114.872 115.700 -0.051 0.000 2.371 278 S HA 0.268 4.738 4.470 -0.000 0.000 0.224 278 S C 2.145 176.699 174.600 -0.078 0.000 1.029 278 S CA 1.871 60.034 58.200 -0.062 0.000 0.978 278 S CB -0.011 63.152 63.200 -0.062 0.000 0.833 278 S HN 1.437 nan 8.310 nan 0.000 0.466 279 G N 0.458 109.212 108.800 -0.077 0.000 2.176 279 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.232 279 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.232 279 G C -0.163 174.671 174.900 -0.110 0.000 0.986 279 G CA 0.168 45.218 45.100 -0.084 0.000 0.643 279 G HN 0.432 nan 8.290 nan 0.000 0.522 280 L N 0.702 121.857 121.223 -0.113 0.000 2.344 280 L HA 0.649 4.989 4.340 -0.000 0.000 0.272 280 L C 1.016 177.832 176.870 -0.090 0.000 1.035 280 L CA -1.108 53.655 54.840 -0.128 0.000 0.807 280 L CB 1.236 43.212 42.059 -0.137 0.000 1.237 280 L HN 0.080 nan 8.230 nan 0.000 0.442 281 L N 2.084 123.246 121.223 -0.101 0.000 2.331 281 L HA 0.203 4.543 4.340 -0.000 0.000 0.278 281 L C 0.666 177.558 176.870 0.035 0.000 1.106 281 L CA -0.366 54.445 54.840 -0.049 0.000 0.824 281 L CB 0.764 42.768 42.059 -0.091 0.000 1.142 281 L HN 0.612 nan 8.230 nan 0.000 0.443 282 D N 3.020 123.445 120.400 0.042 0.000 2.382 282 D HA 0.043 4.683 4.640 -0.000 0.000 0.240 282 D C 0.694 177.068 176.300 0.123 0.000 1.146 282 D CA 0.640 54.678 54.000 0.064 0.000 0.897 282 D CB 1.234 42.051 40.800 0.028 0.000 1.197 282 D HN 0.772 nan 8.370 nan 0.000 0.432 283 G N 2.447 111.321 108.800 0.123 0.000 2.367 283 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.295 283 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.295 283 G C -0.511 174.553 174.900 0.274 0.000 1.019 283 G CA 0.245 45.426 45.100 0.135 0.000 1.224 283 G HN 0.413 nan 8.290 nan 0.000 0.510 284 F N 0.905 120.952 119.950 0.161 0.000 2.561 284 F HA 0.672 5.199 4.527 -0.000 0.000 0.313 284 F C 0.161 176.102 175.800 0.234 0.000 1.126 284 F CA -1.430 56.674 58.000 0.173 0.000 0.918 284 F CB 1.712 40.790 39.000 0.129 0.000 1.199 284 F HN 0.188 nan 8.300 nan 0.000 0.444 285 M N 6.732 126.113 119.600 -0.365 0.000 2.193 285 M HA 0.218 4.698 4.480 -0.000 0.000 0.342 285 M C -0.045 176.060 176.300 -0.324 0.000 1.413 285 M CA -0.237 54.805 55.300 -0.430 0.000 1.191 285 M CB 0.291 32.355 32.600 -0.893 0.000 1.633 285 M HN 0.808 nan 8.290 nan 0.000 0.458 286 T N 1.097 115.639 114.554 -0.020 0.000 2.802 286 T HA 0.114 4.464 4.350 -0.000 0.000 0.305 286 T C 1.047 175.680 174.700 -0.111 0.000 1.053 286 T CA -0.479 61.654 62.100 0.055 0.000 1.058 286 T CB 0.792 69.728 68.868 0.112 0.000 0.988 286 T HN 0.691 nan 8.240 nan 0.000 0.539 287 T N 1.235 115.729 114.554 -0.099 0.000 2.821 287 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 287 T C 1.730 176.324 174.700 -0.177 0.000 1.046 287 T CA 1.560 63.562 62.100 -0.163 0.000 1.139 287 T CB -0.641 68.120 68.868 -0.179 0.000 0.871 287 T HN 0.935 nan 8.240 nan 0.000 0.454 288 D N 1.709 122.032 120.400 -0.128 0.000 2.265 288 D HA -0.033 4.606 4.640 -0.000 0.000 0.208 288 D C 1.830 178.114 176.300 -0.026 0.000 0.977 288 D CA 1.188 55.151 54.000 -0.061 0.000 0.871 288 D CB -0.357 40.461 40.800 0.030 0.000 0.925 288 D HN 0.450 nan 8.370 nan 0.000 0.485 289 A N 0.371 123.135 122.820 -0.092 0.000 1.956 289 A HA 0.503 4.823 4.320 -0.000 0.000 0.212 289 A C 2.338 179.802 177.584 -0.199 0.000 1.188 289 A CA 0.975 52.923 52.037 -0.148 0.000 0.675 289 A CB -0.475 18.333 19.000 -0.319 0.000 0.845 289 A HN 0.309 nan 8.150 nan 0.000 0.455 290 A N -0.225 122.443 122.820 -0.254 0.000 2.066 290 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 290 A C 2.023 179.596 177.584 -0.018 0.000 1.157 290 A CA 1.047 52.960 52.037 -0.206 0.000 0.670 290 A CB -0.461 18.378 19.000 -0.267 0.000 0.804 290 A HN 0.447 nan 8.150 nan 0.000 0.453 291 L N -1.887 119.323 121.223 -0.022 0.000 2.095 291 L HA -0.103 4.237 4.340 -0.000 0.000 0.204 291 L C 2.661 179.626 176.870 0.158 0.000 1.080 291 L CA 1.391 56.256 54.840 0.041 0.000 0.759 291 L CB -0.370 41.669 42.059 -0.035 0.000 0.914 291 L HN 0.449 nan 8.230 nan 0.000 0.439 292 M N -0.681 119.024 119.600 0.174 0.000 2.159 292 M HA -0.269 4.211 4.480 -0.000 0.000 0.263 292 M C 2.192 178.667 176.300 0.292 0.000 1.063 292 M CA 1.830 57.290 55.300 0.267 0.000 1.110 292 M CB -0.617 32.149 32.600 0.277 0.000 1.374 292 M HN 0.199 nan 8.290 nan 0.000 0.411 293 Y N 0.096 120.476 120.300 0.134 0.000 2.274 293 Y HA -0.217 4.333 4.550 -0.000 0.000 0.290 293 Y C 1.468 177.527 175.900 0.265 0.000 1.145 293 Y CA 1.957 60.160 58.100 0.172 0.000 1.203 293 Y CB -0.150 38.372 38.460 0.103 0.000 0.984 293 Y HN 0.269 nan 8.280 nan 0.000 0.533 294 D N -0.411 120.222 120.400 0.389 0.000 2.289 294 D HA 0.027 4.667 4.640 -0.000 0.000 0.207 294 D C 2.057 178.544 176.300 0.312 0.000 0.966 294 D CA 0.965 55.190 54.000 0.375 0.000 0.868 294 D CB -0.082 40.908 40.800 0.316 0.000 0.943 294 D HN 0.465 nan 8.370 nan 0.000 0.514 295 A N 0.103 123.108 122.820 0.308 0.000 1.930 295 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 295 A C 2.333 180.176 177.584 0.432 0.000 1.176 295 A CA 0.645 52.908 52.037 0.377 0.000 0.632 295 A CB -0.412 18.874 19.000 0.477 0.000 0.819 295 A HN 0.117 nan 8.150 nan 0.000 0.445 296 V N -0.492 119.574 119.914 0.253 0.000 2.427 296 V HA -0.243 3.876 4.120 -0.000 0.000 0.248 296 V C 2.329 178.397 176.094 -0.042 0.000 1.051 296 V CA 2.351 64.671 62.300 0.033 0.000 1.048 296 V CB -0.964 30.717 31.823 -0.237 0.000 0.666 296 V HN 0.705 nan 8.190 nan 0.000 0.456 297 H N -1.321 117.643 119.070 -0.176 0.000 2.395 297 H HA -0.054 4.501 4.556 -0.000 0.000 0.299 297 H C 2.188 177.141 175.328 -0.625 0.000 1.070 297 H CA 1.672 57.451 56.048 -0.448 0.000 1.356 297 H CB -0.043 29.435 29.762 -0.474 0.000 1.401 297 H HN 0.178 nan 8.280 nan 0.000 0.524 298 V N -0.418 119.355 119.914 -0.235 0.000 2.323 298 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 298 V C 2.223 178.297 176.094 -0.034 0.000 1.041 298 V CA 1.307 63.531 62.300 -0.126 0.000 1.025 298 V CB -0.270 31.655 31.823 0.169 0.000 0.656 298 V HN 0.254 nan 8.190 nan 0.000 0.451 299 V N -0.362 119.558 119.914 0.011 0.000 2.332 299 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 299 V C 2.560 178.756 176.094 0.171 0.000 1.055 299 V CA 2.421 64.726 62.300 0.010 0.000 1.038 299 V CB -0.608 31.176 31.823 -0.065 0.000 0.651 299 V HN 0.555 nan 8.190 nan 0.000 0.450 300 S N -0.754 115.029 115.700 0.139 0.000 2.419 300 S HA -0.131 4.338 4.470 -0.000 0.000 0.233 300 S C 1.911 176.539 174.600 0.047 0.000 1.016 300 S CA 1.166 59.452 58.200 0.143 0.000 0.974 300 S CB -0.034 63.151 63.200 -0.026 0.000 0.786 300 S HN 0.379 nan 8.310 nan 0.000 0.492 301 V N 1.348 121.226 119.914 -0.060 0.000 2.667 301 V HA -0.083 4.037 4.120 -0.000 0.000 0.252 301 V C 2.319 178.472 176.094 0.097 0.000 1.065 301 V CA 1.500 63.782 62.300 -0.029 0.000 1.083 301 V CB -0.610 31.161 31.823 -0.087 0.000 0.692 301 V HN 0.529 nan 8.190 nan 0.000 0.468 302 A N -1.070 121.838 122.820 0.148 0.000 2.021 302 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 302 A C 2.247 180.092 177.584 0.437 0.000 1.163 302 A CA 1.218 53.395 52.037 0.232 0.000 0.676 302 A CB -0.213 18.857 19.000 0.116 0.000 0.818 302 A HN 0.320 nan 8.150 nan 0.000 0.453 303 V N 0.036 120.226 119.914 0.460 0.000 2.548 303 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 303 V C 2.601 178.832 176.094 0.230 0.000 1.055 303 V CA 2.088 64.623 62.300 0.391 0.000 1.065 303 V CB -0.518 31.503 31.823 0.329 0.000 0.681 303 V HN 0.812 nan 8.190 nan 0.000 0.462 304 Q N -0.294 119.611 119.800 0.174 0.000 2.364 304 Q HA -0.200 4.140 4.340 -0.000 0.000 0.207 304 Q C 1.919 178.003 176.000 0.140 0.000 0.970 304 Q CA 1.385 57.260 55.803 0.120 0.000 0.888 304 Q CB 0.022 28.810 28.738 0.083 0.000 0.951 304 Q HN 0.683 nan 8.270 nan 0.000 0.469 305 Q N -1.181 118.732 119.800 0.188 0.000 2.319 305 Q HA 0.078 4.418 4.340 -0.000 0.000 0.202 305 Q C -0.690 175.477 176.000 0.277 0.000 0.896 305 Q CA -0.171 55.741 55.803 0.182 0.000 0.942 305 Q CB 0.723 29.548 28.738 0.144 0.000 1.083 305 Q HN 0.181 nan 8.270 nan 0.000 0.510 306 F N 0.539 120.537 119.950 0.080 0.000 2.593 306 F HA 0.372 4.899 4.527 -0.000 0.000 0.336 306 F C -2.484 173.314 175.800 -0.003 0.000 1.491 306 F CA -3.022 55.007 58.000 0.050 0.000 1.114 306 F CB 1.199 40.244 39.000 0.075 0.000 1.468 306 F HN -0.102 nan 8.300 nan 0.000 0.579 307 P HA -0.149 nan 4.420 nan 0.000 0.217 307 P C 1.357 178.508 177.300 -0.248 0.000 1.150 307 P CA 1.294 64.353 63.100 -0.068 0.000 0.832 307 P CB 0.335 32.030 31.700 -0.009 0.000 0.787 308 Q N -1.140 118.509 119.800 -0.252 0.000 2.217 308 Q HA -0.134 4.206 4.340 -0.000 0.000 0.209 308 Q C 1.285 176.927 176.000 -0.598 0.000 0.988 308 Q CA 0.909 56.535 55.803 -0.296 0.000 0.878 308 Q CB -0.689 27.989 28.738 -0.100 0.000 0.909 308 Q HN 0.323 nan 8.270 nan 0.000 0.424 309 M N 1.188 120.142 119.600 -1.076 0.000 2.245 309 M HA 0.074 4.554 4.480 -0.000 0.000 0.344 309 M C -0.491 175.280 176.300 -0.881 0.000 1.170 309 M CA 0.633 55.048 55.300 -1.475 0.000 1.135 309 M CB 0.533 32.253 32.600 -1.467 0.000 1.574 309 M HN 0.211 nan 8.290 nan 0.000 0.452 310 T N 1.602 115.578 114.554 -0.964 0.000 2.864 310 T HA 0.602 4.952 4.350 -0.000 0.000 0.299 310 T C -0.451 174.222 174.700 -0.044 0.000 1.166 310 T CA -1.077 60.835 62.100 -0.314 0.000 1.007 310 T CB 1.120 69.836 68.868 -0.253 0.000 1.219 310 T HN 0.488 nan 8.240 nan 0.000 0.506 311 V N 1.301 121.243 119.914 0.047 0.000 3.319 311 V HA 0.641 4.761 4.120 -0.000 0.000 0.303 311 V C 0.428 176.568 176.094 0.077 0.000 1.094 311 V CA -0.459 61.844 62.300 0.005 0.000 1.106 311 V CB 1.272 33.049 31.823 -0.078 0.000 1.099 311 V HN 1.109 nan 8.190 nan 0.000 0.476 312 S N 0.289 115.946 115.700 -0.072 0.000 2.543 312 S HA 0.270 4.740 4.470 -0.000 0.000 0.271 312 S C -0.448 174.102 174.600 -0.083 0.000 1.148 312 S CA -0.479 57.739 58.200 0.029 0.000 0.914 312 S CB 1.743 65.112 63.200 0.282 0.000 1.096 312 S HN 0.883 nan 8.310 nan 0.000 0.471 313 S N 3.989 119.675 115.700 -0.024 0.000 2.498 313 S HA 0.400 4.870 4.470 -0.000 0.000 0.314 313 S C -0.265 174.321 174.600 -0.024 0.000 1.141 313 S CA -0.562 57.616 58.200 -0.037 0.000 1.087 313 S CB -1.103 62.088 63.200 -0.015 0.000 1.178 313 S HN 0.506 nan 8.310 nan 0.000 0.533 314 L N 4.217 125.408 121.223 -0.053 0.000 2.334 314 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 314 L C 0.161 177.016 176.870 -0.025 0.000 1.036 314 L CA -1.039 53.782 54.840 -0.033 0.000 0.807 314 L CB 1.107 43.133 42.059 -0.057 0.000 1.231 314 L HN 0.421 nan 8.230 nan 0.000 0.438 315 Q N 0.286 120.085 119.800 -0.001 0.000 2.306 315 Q HA 0.266 4.605 4.340 -0.000 0.000 0.265 315 Q C 0.149 176.168 176.000 0.032 0.000 1.022 315 Q CA -0.558 55.251 55.803 0.011 0.000 0.853 315 Q CB 2.341 31.091 28.738 0.019 0.000 1.327 315 Q HN 0.769 nan 8.270 nan 0.000 0.449 316 c N 1.258 119.877 118.600 0.032 0.000 2.481 316 c HA -0.015 4.555 4.570 -0.000 0.000 0.275 316 c C 1.944 176.076 174.090 0.070 0.000 1.419 316 c CA 0.288 56.651 56.329 0.055 0.000 1.773 316 c CB -0.448 42.082 42.510 0.035 0.000 1.862 316 c HN 0.722 nan 8.230 nan 0.000 0.530 317 N N 0.818 119.549 118.700 0.051 0.000 2.245 317 N HA 0.047 4.787 4.740 -0.000 0.000 0.185 317 N C 0.773 176.318 175.510 0.059 0.000 1.036 317 N CA 0.604 53.677 53.050 0.039 0.000 0.857 317 N CB -0.174 38.327 38.487 0.024 0.000 1.015 317 N HN 0.517 nan 8.380 nan 0.000 0.436 318 R N 0.215 120.754 120.500 0.065 0.000 2.756 318 R HA 0.023 4.363 4.340 -0.000 0.000 0.264 318 R C -0.414 175.982 176.300 0.160 0.000 1.026 318 R CA 0.274 56.424 56.100 0.083 0.000 1.121 318 R CB 0.102 30.434 30.300 0.054 0.000 0.999 318 R HN 0.265 nan 8.270 nan 0.000 0.449 319 H N 1.075 120.149 119.070 0.007 0.000 2.379 319 H HA 0.259 4.815 4.556 -0.000 0.000 0.229 319 H C -1.207 174.128 175.328 0.012 0.000 1.423 319 H CA -0.509 55.543 56.048 0.006 0.000 1.375 319 H CB 0.124 29.888 29.762 0.004 0.000 1.592 319 H HN 0.331 nan 8.280 nan 0.000 0.507 320 K N 3.012 123.379 120.400 -0.055 0.000 2.484 320 K HA 0.307 4.627 4.320 -0.000 0.000 0.226 320 K C -2.582 173.983 176.600 -0.059 0.000 1.031 320 K CA -1.835 54.426 56.287 -0.042 0.000 1.026 320 K CB 1.227 33.735 32.500 0.014 0.000 1.412 320 K HN 0.303 nan 8.250 nan 0.000 0.492 321 P HA -0.177 nan 4.420 nan 0.000 0.264 321 P C -0.467 176.881 177.300 0.080 0.000 1.173 321 P CA -0.123 62.934 63.100 -0.073 0.000 0.761 321 P CB 0.391 32.037 31.700 -0.091 0.000 0.794 322 W N 3.865 125.112 121.300 -0.090 0.000 2.148 322 W HA 0.032 4.692 4.660 -0.000 0.000 0.347 322 W C 1.163 177.705 176.519 0.038 0.000 1.288 322 W CA -0.537 56.814 57.345 0.011 0.000 1.252 322 W CB 0.208 29.697 29.460 0.048 0.000 1.156 322 W HN 0.421 nan 8.180 nan 0.000 0.580 323 R N 2.562 122.961 120.500 -0.168 0.000 2.127 323 R HA 0.009 4.349 4.340 -0.000 0.000 0.217 323 R C 1.331 177.192 176.300 -0.732 0.000 1.074 323 R CA 1.156 56.991 56.100 -0.442 0.000 0.991 323 R CB -0.257 29.721 30.300 -0.536 0.000 0.895 323 R HN 0.424 nan 8.270 nan 0.000 0.450 324 F N -0.453 118.925 119.950 -0.953 0.000 2.639 324 F HA 0.378 4.904 4.527 -0.000 0.000 0.302 324 F C 1.959 177.420 175.800 -0.566 0.000 1.097 324 F CA -0.459 57.131 58.000 -0.684 0.000 1.294 324 F CB 0.344 38.860 39.000 -0.806 0.000 1.027 324 F HN 0.026 nan 8.300 nan 0.000 0.550 325 G N 0.530 109.172 108.800 -0.263 0.000 2.552 325 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 325 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 325 G C 1.744 176.972 174.900 0.546 0.000 1.240 325 G CA 1.597 46.906 45.100 0.349 0.000 0.796 325 G HN 0.223 nan 8.290 nan 0.000 0.568 326 T N -0.177 114.642 114.554 0.442 0.000 2.822 326 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 326 T C 2.322 177.053 174.700 0.052 0.000 1.064 326 T CA 1.477 63.725 62.100 0.247 0.000 1.131 326 T CB -0.059 68.895 68.868 0.144 0.000 0.858 326 T HN 0.269 nan 8.240 nan 0.000 0.483 327 R N -1.066 119.476 120.500 0.070 0.000 2.156 327 R HA 0.123 4.463 4.340 -0.000 0.000 0.207 327 R C 2.024 178.303 176.300 -0.035 0.000 1.040 327 R CA 0.365 56.425 56.100 -0.066 0.000 1.013 327 R CB -0.138 30.076 30.300 -0.142 0.000 0.931 327 R HN 0.307 nan 8.270 nan 0.000 0.465 328 F N 0.986 120.938 119.950 0.002 0.000 2.098 328 F HA -0.084 4.443 4.527 -0.000 0.000 0.294 328 F C 2.041 177.876 175.800 0.058 0.000 1.107 328 F CA 1.273 59.338 58.000 0.108 0.000 1.234 328 F CB -0.457 38.742 39.000 0.331 0.000 1.002 328 F HN -0.074 nan 8.300 nan 0.000 0.472 329 M N -0.190 119.446 119.600 0.061 0.000 2.195 329 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 329 M C 2.398 178.541 176.300 -0.261 0.000 1.066 329 M CA 1.960 57.157 55.300 -0.171 0.000 1.089 329 M CB -0.739 31.728 32.600 -0.220 0.000 1.377 329 M HN 0.206 nan 8.290 nan 0.000 0.411 330 S N -0.697 114.888 115.700 -0.193 0.000 2.377 330 S HA -0.010 4.459 4.470 -0.000 0.000 0.223 330 S C 1.873 176.385 174.600 -0.146 0.000 1.030 330 S CA 0.783 58.874 58.200 -0.181 0.000 0.970 330 S CB -0.352 62.755 63.200 -0.155 0.000 0.830 330 S HN 0.598 nan 8.310 nan 0.000 0.473 331 L N 0.861 122.008 121.223 -0.127 0.000 2.127 331 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 331 L C 2.268 179.085 176.870 -0.088 0.000 1.089 331 L CA 1.116 55.911 54.840 -0.076 0.000 0.757 331 L CB -0.414 41.647 42.059 0.003 0.000 0.899 331 L HN 0.404 nan 8.230 nan 0.000 0.434 332 I N -0.471 119.970 120.570 -0.216 0.000 2.233 332 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 332 I C 2.358 178.360 176.117 -0.192 0.000 1.093 332 I CA 1.251 62.395 61.300 -0.261 0.000 1.380 332 I CB -0.204 37.512 38.000 -0.473 0.000 1.067 332 I HN 0.137 nan 8.210 nan 0.000 0.413 333 K N 0.536 120.794 120.400 -0.237 0.000 2.360 333 K HA -0.133 4.186 4.320 -0.000 0.000 0.201 333 K C 1.106 177.764 176.600 0.096 0.000 1.046 333 K CA 0.861 57.058 56.287 -0.151 0.000 0.945 333 K CB -0.041 32.357 32.500 -0.170 0.000 0.750 333 K HN 0.313 nan 8.250 nan 0.000 0.464 334 E N 0.147 120.390 120.200 0.073 0.000 2.476 334 E HA 0.119 4.469 4.350 -0.000 0.000 0.196 334 E C 0.109 176.838 176.600 0.215 0.000 1.029 334 E CA -0.071 56.405 56.400 0.127 0.000 0.896 334 E CB 0.449 30.174 29.700 0.043 0.000 1.012 334 E HN 0.186 nan 8.360 nan 0.000 0.475 335 A N 1.105 124.082 122.820 0.262 0.000 2.386 335 A HA 0.236 4.556 4.320 -0.000 0.000 0.248 335 A C -0.202 177.644 177.584 0.436 0.000 1.082 335 A CA 0.076 52.293 52.037 0.301 0.000 0.789 335 A CB 0.287 19.448 19.000 0.269 0.000 1.025 335 A HN 0.211 nan 8.150 nan 0.000 0.490 336 H N -0.056 119.135 119.070 0.202 0.000 2.667 336 H HA 0.401 4.957 4.556 -0.000 0.000 0.353 336 H C -1.591 173.945 175.328 0.345 0.000 1.072 336 H CA -0.305 55.864 56.048 0.201 0.000 1.214 336 H CB 1.578 31.422 29.762 0.136 0.000 1.600 336 H HN 0.852 nan 8.280 nan 0.000 0.527 337 W N 3.865 125.207 121.300 0.071 0.000 3.372 337 W HA 0.160 4.820 4.660 -0.000 0.000 0.315 337 W C -1.338 175.189 176.519 0.013 0.000 1.223 337 W CA -0.586 56.799 57.345 0.067 0.000 1.202 337 W CB 2.268 31.780 29.460 0.088 0.000 1.367 337 W HN 0.511 nan 8.180 nan 0.000 0.531 338 E N 3.094 122.804 120.200 -0.816 0.000 2.042 338 E HA 0.303 4.653 4.350 -0.000 0.000 0.260 338 E C 0.447 176.415 176.600 -1.054 0.000 0.975 338 E CA -0.035 55.923 56.400 -0.735 0.000 0.799 338 E CB 1.165 30.555 29.700 -0.516 0.000 1.131 338 E HN 0.599 nan 8.360 nan 0.000 0.423 339 G N 1.313 109.729 108.800 -0.640 0.000 2.606 339 G HA2 0.255 4.215 3.960 -0.000 0.000 0.262 339 G HA3 0.255 4.215 3.960 -0.000 0.000 0.262 339 G C 1.084 175.882 174.900 -0.170 0.000 1.394 339 G CA -0.536 44.379 45.100 -0.309 0.000 1.044 339 G HN 0.452 nan 8.290 nan 0.000 0.553 340 L N -0.126 121.061 121.223 -0.060 0.000 2.191 340 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 340 L C 2.581 179.378 176.870 -0.120 0.000 1.103 340 L CA 1.709 56.477 54.840 -0.119 0.000 0.769 340 L CB -0.445 41.518 42.059 -0.160 0.000 0.908 340 L HN 0.641 nan 8.230 nan 0.000 0.438 341 T N -2.978 111.523 114.554 -0.089 0.000 3.223 341 T HA 0.522 4.871 4.350 -0.000 0.000 0.259 341 T C 0.825 175.477 174.700 -0.081 0.000 1.015 341 T CA 0.089 62.133 62.100 -0.094 0.000 0.908 341 T CB 0.340 69.147 68.868 -0.102 0.000 1.054 341 T HN 0.486 nan 8.240 nan 0.000 0.567 342 G N 2.010 110.752 108.800 -0.098 0.000 2.527 342 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.227 342 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.227 342 G C -0.614 174.224 174.900 -0.104 0.000 1.291 342 G CA -1.013 44.032 45.100 -0.091 0.000 0.904 342 G HN 0.629 nan 8.290 nan 0.000 0.577 343 R N 0.174 120.626 120.500 -0.081 0.000 2.446 343 R HA 0.273 4.613 4.340 -0.000 0.000 0.314 343 R C 0.307 176.537 176.300 -0.116 0.000 1.003 343 R CA 0.402 56.438 56.100 -0.107 0.000 1.018 343 R CB -0.166 30.076 30.300 -0.097 0.000 0.945 343 R HN 0.398 nan 8.270 nan 0.000 0.419 344 I N 2.070 122.554 120.570 -0.143 0.000 2.354 344 I HA 0.266 4.435 4.170 -0.000 0.000 0.292 344 I C 0.313 176.231 176.117 -0.332 0.000 0.989 344 I CA -0.348 60.833 61.300 -0.199 0.000 1.188 344 I CB 1.955 39.912 38.000 -0.071 0.000 1.342 344 I HN 0.472 nan 8.210 nan 0.000 0.457 345 T N 6.029 120.327 114.554 -0.426 0.000 3.193 345 T HA 0.522 4.872 4.350 -0.000 0.000 0.332 345 T C -1.048 173.444 174.700 -0.346 0.000 1.208 345 T CA -0.377 61.513 62.100 -0.351 0.000 1.080 345 T CB 0.689 69.361 68.868 -0.327 0.000 1.180 345 T HN 0.221 nan 8.240 nan 0.000 0.469 346 F N 2.877 122.842 119.950 0.024 0.000 2.408 346 F HA 0.545 5.072 4.527 -0.000 0.000 0.325 346 F C 1.059 176.875 175.800 0.026 0.000 1.082 346 F CA -0.970 57.049 58.000 0.032 0.000 1.032 346 F CB 0.787 39.801 39.000 0.022 0.000 1.259 346 F HN 0.416 nan 8.300 nan 0.000 0.503 347 N N 1.712 120.548 118.700 0.227 0.000 2.415 347 N HA 0.060 4.800 4.740 -0.000 0.000 0.246 347 N C 0.792 176.360 175.510 0.097 0.000 1.078 347 N CA 0.126 53.250 53.050 0.124 0.000 0.942 347 N CB 0.758 39.306 38.487 0.102 0.000 1.140 347 N HN 0.574 nan 8.380 nan 0.000 0.501 348 K N 1.527 121.966 120.400 0.065 0.000 2.127 348 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 348 K C 1.034 177.625 176.600 -0.014 0.000 1.047 348 K CA 1.783 58.080 56.287 0.017 0.000 0.927 348 K CB 0.249 32.753 32.500 0.007 0.000 0.716 348 K HN 0.538 nan 8.250 nan 0.000 0.450 349 T N 0.400 114.955 114.554 0.002 0.000 2.701 349 T HA -0.068 4.282 4.350 -0.000 0.000 0.263 349 T C 1.507 176.200 174.700 -0.011 0.000 1.040 349 T CA 1.349 63.443 62.100 -0.010 0.000 1.147 349 T CB -0.141 68.731 68.868 0.006 0.000 0.865 349 T HN 0.207 nan 8.240 nan 0.000 0.426 350 N N -0.429 118.288 118.700 0.028 0.000 2.388 350 N HA 0.160 4.899 4.740 -0.000 0.000 0.176 350 N C 1.503 177.067 175.510 0.091 0.000 1.062 350 N CA 0.893 53.979 53.050 0.060 0.000 0.895 350 N CB 0.342 38.885 38.487 0.094 0.000 1.018 350 N HN 0.508 nan 8.380 nan 0.000 0.456 351 G N 0.286 109.129 108.800 0.073 0.000 2.184 351 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 351 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 351 G C 0.019 175.078 174.900 0.266 0.000 0.975 351 G CA 0.544 45.701 45.100 0.096 0.000 0.642 351 G HN 0.249 nan 8.290 nan 0.000 0.536 352 L N -0.815 120.560 121.223 0.253 0.000 2.400 352 L HA 0.594 4.934 4.340 -0.000 0.000 0.264 352 L C 1.167 178.195 176.870 0.262 0.000 1.061 352 L CA -1.082 53.909 54.840 0.251 0.000 0.799 352 L CB 1.071 43.230 42.059 0.167 0.000 1.240 352 L HN 0.100 nan 8.230 nan 0.000 0.461 353 R N 0.200 120.824 120.500 0.206 0.000 2.369 353 R HA 0.159 4.499 4.340 -0.000 0.000 0.310 353 R C 0.407 176.849 176.300 0.235 0.000 1.141 353 R CA 0.023 56.204 56.100 0.134 0.000 1.116 353 R CB 0.400 30.736 30.300 0.060 0.000 1.135 353 R HN 0.851 nan 8.270 nan 0.000 0.529 354 T N -1.350 113.287 114.554 0.138 0.000 3.014 354 T HA 0.065 4.414 4.350 -0.000 0.000 0.250 354 T C 0.256 174.870 174.700 -0.144 0.000 1.060 354 T CA -0.099 62.047 62.100 0.076 0.000 1.040 354 T CB 0.307 69.203 68.868 0.048 0.000 0.971 354 T HN 0.335 nan 8.240 nan 0.000 0.497 355 D N 0.949 121.272 120.400 -0.128 0.000 2.408 355 D HA 0.561 5.201 4.640 -0.000 0.000 0.243 355 D C -0.801 175.402 176.300 -0.161 0.000 1.075 355 D CA -0.923 52.908 54.000 -0.282 0.000 0.832 355 D CB 0.864 41.560 40.800 -0.173 0.000 1.162 355 D HN 0.344 nan 8.370 nan 0.000 0.515 356 F N 0.189 120.127 119.950 -0.021 0.000 2.923 356 F HA 0.594 5.120 4.527 -0.000 0.000 0.323 356 F C -1.224 174.582 175.800 0.011 0.000 1.189 356 F CA -1.149 56.837 58.000 -0.023 0.000 0.930 356 F CB 0.811 39.807 39.000 -0.006 0.000 1.414 356 F HN -0.062 nan 8.300 nan 0.000 0.496 357 D N 1.299 121.910 120.400 0.352 0.000 2.342 357 D HA 0.698 5.338 4.640 -0.000 0.000 0.243 357 D C -0.944 175.561 176.300 0.342 0.000 1.019 357 D CA -0.118 54.031 54.000 0.249 0.000 0.864 357 D CB 2.496 43.355 40.800 0.099 0.000 1.315 357 D HN 0.520 nan 8.370 nan 0.000 0.468 358 L N 1.097 122.537 121.223 0.361 0.000 2.381 358 L HA 0.360 4.700 4.340 -0.000 0.000 0.268 358 L C -0.589 176.463 176.870 0.303 0.000 0.997 358 L CA -0.990 54.055 54.840 0.342 0.000 0.818 358 L CB 2.285 44.583 42.059 0.397 0.000 1.310 358 L HN 0.101 nan 8.230 nan 0.000 0.416 359 D N 1.759 122.310 120.400 0.252 0.000 2.198 359 D HA 0.238 4.877 4.640 -0.000 0.000 0.245 359 D C -0.565 175.897 176.300 0.270 0.000 1.079 359 D CA -0.047 54.081 54.000 0.213 0.000 0.854 359 D CB 2.821 43.700 40.800 0.132 0.000 1.148 359 D HN 0.097 nan 8.370 nan 0.000 0.456 360 V N 4.555 124.593 119.914 0.208 0.000 2.383 360 V HA 0.459 4.579 4.120 -0.000 0.000 0.275 360 V C -0.207 175.906 176.094 0.031 0.000 1.036 360 V CA -0.439 61.882 62.300 0.034 0.000 0.889 360 V CB 0.346 32.144 31.823 -0.042 0.000 0.985 360 V HN 0.430 nan 8.190 nan 0.000 0.459 361 I N 4.270 124.852 120.570 0.020 0.000 2.474 361 I HA 0.845 5.015 4.170 -0.000 0.000 0.294 361 I C -0.345 175.813 176.117 0.069 0.000 1.005 361 I CA -0.253 61.110 61.300 0.104 0.000 1.113 361 I CB 2.083 40.223 38.000 0.233 0.000 1.289 361 I HN 0.547 nan 8.210 nan 0.000 0.436 362 S N 4.348 120.094 115.700 0.078 0.000 2.595 362 S HA 0.594 5.064 4.470 -0.000 0.000 0.281 362 S C -1.079 173.535 174.600 0.024 0.000 1.117 362 S CA -0.654 57.594 58.200 0.081 0.000 0.873 362 S CB 1.887 65.166 63.200 0.132 0.000 1.108 362 S HN 0.695 nan 8.310 nan 0.000 0.477 363 L N 4.425 125.655 121.223 0.012 0.000 2.385 363 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 363 L C -0.140 176.713 176.870 -0.029 0.000 1.125 363 L CA 0.151 54.973 54.840 -0.029 0.000 0.890 363 L CB -0.446 41.605 42.059 -0.012 0.000 1.251 363 L HN 0.445 nan 8.230 nan 0.000 0.445 364 K N 2.644 123.027 120.400 -0.028 0.000 2.155 364 K HA 0.107 4.427 4.320 -0.000 0.000 0.237 364 K C 0.830 177.396 176.600 -0.058 0.000 1.040 364 K CA -0.289 55.984 56.287 -0.023 0.000 0.912 364 K CB 0.521 33.021 32.500 0.001 0.000 1.137 364 K HN 0.606 nan 8.250 nan 0.000 0.498 365 E N 0.773 120.945 120.200 -0.048 0.000 2.268 365 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 365 E C -0.278 176.238 176.600 -0.139 0.000 0.995 365 E CA 1.029 57.376 56.400 -0.089 0.000 0.836 365 E CB 0.308 30.006 29.700 -0.003 0.000 0.763 365 E HN 0.388 nan 8.360 nan 0.000 0.491 366 E N 0.026 120.183 120.200 -0.072 0.000 2.370 366 E HA 0.286 4.636 4.350 -0.000 0.000 0.194 366 E C 0.141 176.698 176.600 -0.071 0.000 1.057 366 E CA 0.330 56.695 56.400 -0.058 0.000 1.011 366 E CB 0.844 30.542 29.700 -0.003 0.000 1.132 366 E HN 0.364 nan 8.360 nan 0.000 0.450 367 G N 0.097 108.825 108.800 -0.121 0.000 2.685 367 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.387 367 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.387 367 G C -0.608 174.220 174.900 -0.121 0.000 1.324 367 G CA -0.995 44.028 45.100 -0.129 0.000 0.878 367 G HN 0.155 nan 8.290 nan 0.000 0.527 368 L N 0.516 121.607 121.223 -0.219 0.000 2.456 368 L HA 0.555 4.895 4.340 -0.000 0.000 0.272 368 L C 0.806 177.648 176.870 -0.047 0.000 1.189 368 L CA 0.441 55.112 54.840 -0.282 0.000 0.846 368 L CB 0.876 42.446 42.059 -0.815 0.000 1.111 368 L HN 0.750 nan 8.230 nan 0.000 0.475 369 E N 2.023 122.257 120.200 0.056 0.000 2.366 369 E HA 0.211 4.561 4.350 -0.000 0.000 0.278 369 E C -1.317 175.381 176.600 0.164 0.000 0.923 369 E CA -0.928 55.559 56.400 0.144 0.000 0.761 369 E CB 2.012 31.761 29.700 0.082 0.000 1.231 369 E HN 0.354 nan 8.360 nan 0.000 0.443 370 K N 4.347 124.846 120.400 0.165 0.000 2.339 370 K HA 0.206 4.526 4.320 -0.000 0.000 0.286 370 K C 0.573 177.230 176.600 0.096 0.000 1.050 370 K CA 0.017 56.382 56.287 0.131 0.000 0.956 370 K CB 0.314 32.878 32.500 0.106 0.000 0.990 370 K HN 0.575 nan 8.250 nan 0.000 0.475 371 I N 0.650 121.270 120.570 0.084 0.000 4.050 371 I HA 0.424 4.594 4.170 -0.000 0.000 0.327 371 I C 0.259 176.397 176.117 0.036 0.000 1.473 371 I CA -0.501 60.841 61.300 0.070 0.000 1.124 371 I CB 0.726 38.783 38.000 0.094 0.000 1.129 371 I HN 0.724 nan 8.210 nan 0.000 0.428 372 G N 1.318 110.143 108.800 0.041 0.000 2.345 372 G HA2 0.370 4.330 3.960 -0.000 0.000 0.285 372 G HA3 0.370 4.330 3.960 -0.000 0.000 0.285 372 G C -0.896 174.051 174.900 0.078 0.000 1.297 372 G CA 0.077 45.193 45.100 0.028 0.000 0.875 372 G HN 0.348 nan 8.290 nan 0.000 0.506 373 T N -3.497 111.113 114.554 0.093 0.000 2.838 373 T HA 0.753 5.103 4.350 -0.000 0.000 0.292 373 T C -1.734 173.123 174.700 0.261 0.000 1.113 373 T CA -0.526 61.671 62.100 0.161 0.000 1.008 373 T CB 2.678 71.597 68.868 0.086 0.000 1.259 373 T HN 1.814 nan 8.240 nan 0.000 0.520 374 W N 1.964 123.298 121.300 0.056 0.000 3.775 374 W HA 0.470 5.129 4.660 -0.001 0.000 0.315 374 W C -2.220 174.276 176.519 -0.039 0.000 1.169 374 W CA -0.450 56.899 57.345 0.007 0.000 1.266 374 W CB 1.264 30.745 29.460 0.034 0.000 1.269 374 W HN 1.077 nan 8.180 nan 0.000 0.471 375 D N 4.852 124.799 120.400 -0.756 0.000 2.671 375 D HA 0.517 5.157 4.640 -0.000 0.000 0.232 375 D C -2.349 173.074 176.300 -1.461 0.000 1.114 375 D CA -2.151 51.315 54.000 -0.890 0.000 0.858 375 D CB 2.299 42.854 40.800 -0.408 0.000 1.544 375 D HN 0.051 nan 8.370 nan 0.000 0.471 376 P HA -0.165 nan 4.420 nan 0.000 0.218 376 P C 1.030 177.991 177.300 -0.565 0.000 1.146 376 P CA 2.146 64.698 63.100 -0.913 0.000 0.813 376 P CB 0.163 31.569 31.700 -0.490 0.000 0.778 377 A N -0.105 122.431 122.820 -0.473 0.000 1.832 377 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 377 A C 2.048 179.454 177.584 -0.296 0.000 1.204 377 A CA 2.176 54.029 52.037 -0.306 0.000 0.606 377 A CB -1.245 17.613 19.000 -0.237 0.000 0.849 377 A HN 0.292 nan 8.150 nan 0.000 0.445 378 S N -0.768 114.733 115.700 -0.332 0.000 2.597 378 S HA 0.455 4.925 4.470 -0.000 0.000 0.224 378 S C 1.243 175.653 174.600 -0.318 0.000 0.955 378 S CA 0.532 58.575 58.200 -0.262 0.000 0.933 378 S CB -0.710 62.372 63.200 -0.196 0.000 0.788 378 S HN 1.706 nan 8.310 nan 0.000 0.488 379 G N 2.145 110.632 108.800 -0.521 0.000 2.581 379 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.291 379 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.291 379 G C -0.312 174.340 174.900 -0.414 0.000 1.277 379 G CA -0.011 44.748 45.100 -0.569 0.000 0.959 379 G HN 0.500 nan 8.290 nan 0.000 0.554 380 L N 1.397 122.613 121.223 -0.011 0.000 2.453 380 L HA 0.537 4.877 4.340 -0.000 0.000 0.272 380 L C 0.449 177.294 176.870 -0.041 0.000 1.182 380 L CA -0.024 54.880 54.840 0.106 0.000 0.858 380 L CB 1.001 43.100 42.059 0.066 0.000 1.120 380 L HN 0.789 nan 8.230 nan 0.000 0.474 381 N N 4.091 122.768 118.700 -0.038 0.000 2.675 381 N HA 0.245 4.985 4.740 -0.000 0.000 0.254 381 N C -1.126 174.351 175.510 -0.055 0.000 1.224 381 N CA -0.487 52.532 53.050 -0.051 0.000 0.777 381 N CB 0.386 38.847 38.487 -0.044 0.000 1.256 381 N HN 0.288 nan 8.380 nan 0.000 0.531 382 M N 0.865 120.409 119.600 -0.094 0.000 2.255 382 M HA 0.324 4.804 4.480 -0.000 0.000 0.336 382 M C 0.492 176.791 176.300 -0.002 0.000 1.135 382 M CA -0.350 54.898 55.300 -0.087 0.000 1.145 382 M CB 0.375 32.883 32.600 -0.152 0.000 1.473 382 M HN 0.483 nan 8.290 nan 0.000 0.462 383 T N 0.258 114.824 114.554 0.021 0.000 2.771 383 T HA 0.783 5.133 4.350 -0.000 0.000 0.281 383 T C -0.345 174.396 174.700 0.068 0.000 0.982 383 T CA -0.854 61.271 62.100 0.042 0.000 0.978 383 T CB 1.460 70.352 68.868 0.038 0.000 0.930 383 T HN 0.653 nan 8.240 nan 0.000 0.447 384 E N 0.000 120.243 120.200 0.071 0.000 2.725 384 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 384 E CA 0.000 56.451 56.400 0.085 0.000 0.976 384 E CB 0.000 29.769 29.700 0.115 0.000 0.812 384 E HN 0.000 nan 8.360 nan 0.000 0.440