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 3n40_1_F DATA FIRST_RESID -1 DATA SEQUENCE GGYEHVTVIP NTVGVPYKTL VNRPGYSPMV LEMELLSVTL EPTLSLDYIT DATA SEQUENCE cEYKTVIPSP YVKccGTAEc KDKNLPDYSc KVFTGVYPFM WGGAYcFcDA DATA SEQUENCE ENTQLSEAHV EKSEScKTEF ASAYRAHTAS ASAKLRVLYQ GNNITVTAYA DATA SEQUENCE NGDHAVTVKD AKFIVGPMSS AWTPFDNKIV VYKGDVYNMD YPPFGAGRPG DATA SEQUENCE QFGDIQSRTP ESKDVYANTQ LVLQRPAAGT VHVPYSQAPS GFKYWLKERG DATA SEQUENCE ASLQHTAPFG cQIATNPVRA VNcAVGNMPI SIDIPEAAFT RVVDAPSLTD DATA SEQUENCE MScEVPAcTH SSDFGGVAII KYAASKKGKc AVHSMTNAVT IREAEIEVEG DATA SEQUENCE NSQLQISFST ALASAEFRVQ VcSTQVHcAA EcHPPKDHIV NYP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.955 3.960 -0.007 0.000 0.244 -1 G C 0.000 174.911 174.900 0.019 0.000 0.946 -1 G CA 0.000 45.111 45.100 0.018 0.000 0.502 0 G N 0.182 109.002 108.800 0.035 0.000 2.582 0 G HA2 0.570 4.526 3.960 -0.007 0.000 0.232 0 G HA3 0.570 4.526 3.960 -0.007 0.000 0.232 0 G C -0.826 174.130 174.900 0.092 0.000 1.458 0 G CA -0.934 44.212 45.100 0.078 0.000 1.062 0 G HN 0.969 nan 8.290 nan 0.000 0.566 1 Y N -0.484 119.817 120.300 0.002 0.000 2.396 1 Y HA 0.465 5.010 4.550 -0.008 0.000 0.332 1 Y C -0.514 175.412 175.900 0.043 0.000 1.034 1 Y CA -0.860 57.219 58.100 -0.035 0.000 1.057 1 Y CB 1.836 40.177 38.460 -0.198 0.000 1.220 1 Y HN 0.531 nan 8.280 nan 0.000 0.440 2 E N 5.149 125.028 120.200 -0.535 0.000 2.152 2 E HA 0.103 4.448 4.350 -0.007 0.000 0.285 2 E C -1.512 174.752 176.600 -0.561 0.000 1.043 2 E CA -0.511 55.640 56.400 -0.415 0.000 0.839 2 E CB 0.420 29.950 29.700 -0.285 0.000 1.069 2 E HN 0.749 nan 8.360 nan 0.000 0.399 3 H N 3.364 122.246 119.070 -0.313 0.000 2.519 3 H HA 0.366 4.917 4.556 -0.008 0.000 0.316 3 H C -1.343 173.923 175.328 -0.104 0.000 1.065 3 H CA -0.553 55.412 56.048 -0.138 0.000 1.264 3 H CB 0.815 30.619 29.762 0.071 0.000 1.413 3 H HN 0.179 nan 8.280 nan 0.000 0.465 4 V N 5.608 125.209 119.914 -0.521 0.000 2.448 4 V HA 0.438 4.554 4.120 -0.007 0.000 0.295 4 V C 0.176 176.018 176.094 -0.420 0.000 1.025 4 V CA -0.497 61.589 62.300 -0.357 0.000 0.859 4 V CB 1.461 33.157 31.823 -0.212 0.000 0.988 4 V HN 0.939 nan 8.190 nan 0.000 0.431 5 T N 3.633 118.033 114.554 -0.256 0.000 2.841 5 T HA 0.752 5.097 4.350 -0.007 0.000 0.296 5 T C -1.676 172.977 174.700 -0.078 0.000 1.166 5 T CA -0.333 61.678 62.100 -0.148 0.000 1.007 5 T CB 2.018 70.844 68.868 -0.069 0.000 1.253 5 T HN 0.344 nan 8.240 nan 0.000 0.511 6 V N 3.771 123.643 119.914 -0.069 0.000 2.525 6 V HA 0.602 4.717 4.120 -0.007 0.000 0.299 6 V C -0.221 175.796 176.094 -0.129 0.000 1.034 6 V CA -0.810 61.444 62.300 -0.077 0.000 0.863 6 V CB 1.144 32.926 31.823 -0.067 0.000 0.999 6 V HN 0.841 nan 8.190 nan 0.000 0.423 7 I N 3.027 123.496 120.570 -0.169 0.000 2.603 7 I HA 0.800 4.966 4.170 -0.007 0.000 0.300 7 I C -2.754 173.189 176.117 -0.290 0.000 1.017 7 I CA -2.805 58.273 61.300 -0.369 0.000 1.098 7 I CB 2.268 39.988 38.000 -0.467 0.000 1.279 7 I HN 0.339 nan 8.210 nan 0.000 0.437 8 P HA 0.089 nan 4.420 nan 0.000 0.271 8 P C -0.805 176.475 177.300 -0.034 0.000 1.218 8 P CA -0.159 62.863 63.100 -0.130 0.000 0.780 8 P CB 0.367 32.030 31.700 -0.061 0.000 0.901 9 N N 1.765 120.457 118.700 -0.014 0.000 2.971 9 N HA 0.057 4.793 4.740 -0.007 0.000 0.294 9 N C -1.076 174.464 175.510 0.050 0.000 1.210 9 N CA 0.292 53.351 53.050 0.016 0.000 1.157 9 N CB -0.842 37.635 38.487 -0.017 0.000 1.450 9 N HN 0.178 nan 8.380 nan 0.000 0.527 10 T N 0.998 115.622 114.554 0.118 0.000 2.881 10 T HA 0.284 4.629 4.350 -0.007 0.000 0.291 10 T C -0.183 174.596 174.700 0.132 0.000 0.990 10 T CA -0.584 61.592 62.100 0.127 0.000 0.976 10 T CB 1.439 70.400 68.868 0.155 0.000 0.970 10 T HN -0.097 nan 8.240 nan 0.000 0.438 11 V N 2.555 122.516 119.914 0.079 0.000 2.649 11 V HA 0.566 4.682 4.120 -0.007 0.000 0.292 11 V C 1.408 177.518 176.094 0.027 0.000 1.055 11 V CA 0.913 63.245 62.300 0.053 0.000 1.023 11 V CB 1.004 32.851 31.823 0.040 0.000 0.992 11 V HN 1.271 nan 8.190 nan 0.000 0.480 12 G N 3.681 112.482 108.800 0.002 0.000 2.143 12 G HA2 -0.179 3.776 3.960 -0.007 0.000 0.249 12 G HA3 -0.179 3.776 3.960 -0.007 0.000 0.249 12 G C -0.138 174.720 174.900 -0.071 0.000 0.981 12 G CA 0.039 45.125 45.100 -0.022 0.000 0.665 12 G HN 0.851 nan 8.290 nan 0.000 0.528 13 V N 1.479 121.304 119.914 -0.147 0.000 2.326 13 V HA 0.475 4.590 4.120 -0.007 0.000 0.281 13 V C -2.023 173.713 176.094 -0.597 0.000 1.015 13 V CA -1.867 60.222 62.300 -0.352 0.000 0.823 13 V CB 1.824 33.413 31.823 -0.391 0.000 1.009 13 V HN 0.131 nan 8.190 nan 0.000 0.436 14 P HA 0.349 nan 4.420 nan 0.000 0.276 14 P C -1.323 175.785 177.300 -0.320 0.000 1.243 14 P CA -0.069 62.883 63.100 -0.246 0.000 0.768 14 P CB 0.219 31.886 31.700 -0.055 0.000 0.856 15 Y N 1.521 121.876 120.300 0.092 0.000 2.377 15 Y HA 0.406 4.952 4.550 -0.008 0.000 0.339 15 Y C 0.861 176.836 175.900 0.124 0.000 1.011 15 Y CA -0.681 57.481 58.100 0.104 0.000 1.093 15 Y CB 1.761 40.276 38.460 0.091 0.000 1.201 15 Y HN 0.050 nan 8.280 nan 0.000 0.455 16 K N 1.985 122.568 120.400 0.304 0.000 2.213 16 K HA 0.420 4.736 4.320 -0.007 0.000 0.270 16 K C -0.594 176.185 176.600 0.298 0.000 1.002 16 K CA -0.427 56.022 56.287 0.270 0.000 0.868 16 K CB 2.011 34.674 32.500 0.271 0.000 1.093 16 K HN 0.665 nan 8.250 nan 0.000 0.454 17 T N 2.992 117.674 114.554 0.214 0.000 2.812 17 T HA 0.338 4.684 4.350 -0.007 0.000 0.282 17 T C -1.236 173.439 174.700 -0.041 0.000 0.990 17 T CA -0.772 61.429 62.100 0.169 0.000 0.960 17 T CB 0.591 69.624 68.868 0.275 0.000 0.948 17 T HN 0.337 nan 8.240 nan 0.000 0.438 18 L N 7.215 128.331 121.223 -0.178 0.000 2.260 18 L HA 0.593 4.929 4.340 -0.007 0.000 0.289 18 L C -0.735 176.039 176.870 -0.160 0.000 1.057 18 L CA -0.186 54.442 54.840 -0.354 0.000 0.811 18 L CB 0.765 42.408 42.059 -0.694 0.000 1.184 18 L HN 0.437 nan 8.230 nan 0.000 0.429 19 V N 5.277 125.050 119.914 -0.236 0.000 2.385 19 V HA 0.315 4.431 4.120 -0.007 0.000 0.269 19 V C 0.014 176.115 176.094 0.012 0.000 1.043 19 V CA -0.459 61.742 62.300 -0.165 0.000 0.906 19 V CB 0.904 32.605 31.823 -0.203 0.000 0.995 19 V HN 0.828 nan 8.190 nan 0.000 0.467 20 N N 4.074 122.810 118.700 0.060 0.000 2.776 20 N HA 0.270 5.005 4.740 -0.007 0.000 0.245 20 N C -0.249 175.135 175.510 -0.209 0.000 1.121 20 N CA -0.492 52.544 53.050 -0.024 0.000 0.852 20 N CB 0.652 39.147 38.487 0.014 0.000 1.142 20 N HN 0.635 nan 8.380 nan 0.000 0.514 21 R N 3.156 123.377 120.500 -0.464 0.000 2.267 21 R HA 0.340 4.676 4.340 -0.007 0.000 0.319 21 R C -2.333 173.787 176.300 -0.299 0.000 1.067 21 R CA -1.602 53.968 56.100 -0.884 0.000 0.936 21 R CB 0.511 29.944 30.300 -1.445 0.000 1.006 21 R HN 0.334 nan 8.270 nan 0.000 0.452 22 P HA 0.040 nan 4.420 nan 0.000 0.263 22 P C 0.180 177.482 177.300 0.003 0.000 1.195 22 P CA 0.749 63.819 63.100 -0.051 0.000 0.762 22 P CB 0.878 32.562 31.700 -0.027 0.000 0.799 23 G N 1.347 110.107 108.800 -0.066 0.000 2.159 23 G HA2 -0.243 3.712 3.960 -0.007 0.000 0.256 23 G HA3 -0.243 3.712 3.960 -0.007 0.000 0.256 23 G C -0.439 174.212 174.900 -0.414 0.000 0.977 23 G CA -0.303 44.669 45.100 -0.213 0.000 0.652 23 G HN 0.475 nan 8.290 nan 0.000 0.531 24 Y N 0.242 120.462 120.300 -0.134 0.000 2.462 24 Y HA 0.685 5.231 4.550 -0.007 0.000 0.346 24 Y C 0.733 176.609 175.900 -0.040 0.000 0.976 24 Y CA -0.402 57.642 58.100 -0.094 0.000 1.044 24 Y CB 2.022 40.371 38.460 -0.185 0.000 1.230 24 Y HN 0.140 nan 8.280 nan 0.000 0.455 25 S N 3.777 119.562 115.700 0.141 0.000 2.552 25 S HA 0.133 4.599 4.470 -0.007 0.000 0.289 25 S C -2.435 172.224 174.600 0.098 0.000 1.304 25 S CA -0.964 57.285 58.200 0.082 0.000 1.063 25 S CB 0.114 63.349 63.200 0.058 0.000 0.848 25 S HN 0.296 nan 8.310 nan 0.000 0.499 26 P HA 0.105 nan 4.420 nan 0.000 0.267 26 P C -0.606 176.698 177.300 0.006 0.000 1.200 26 P CA 0.141 63.255 63.100 0.024 0.000 0.772 26 P CB 0.347 32.045 31.700 -0.002 0.000 0.855 27 M N 2.862 122.450 119.600 -0.020 0.000 2.253 27 M HA 0.361 4.837 4.480 -0.007 0.000 0.314 27 M C -1.590 174.647 176.300 -0.106 0.000 1.019 27 M CA -0.901 54.354 55.300 -0.076 0.000 0.932 27 M CB 1.521 34.042 32.600 -0.131 0.000 1.606 27 M HN -0.061 nan 8.290 nan 0.000 0.430 28 V N 6.520 126.387 119.914 -0.078 0.000 2.370 28 V HA 0.454 4.569 4.120 -0.007 0.000 0.283 28 V C -0.422 175.662 176.094 -0.017 0.000 1.023 28 V CA -0.554 61.718 62.300 -0.047 0.000 0.857 28 V CB 1.421 33.262 31.823 0.030 0.000 0.985 28 V HN 0.780 nan 8.190 nan 0.000 0.443 29 L N 4.454 125.679 121.223 0.003 0.000 2.313 29 L HA 0.573 4.909 4.340 -0.007 0.000 0.283 29 L C 0.126 177.061 176.870 0.108 0.000 1.013 29 L CA -0.336 54.541 54.840 0.062 0.000 0.816 29 L CB 1.944 44.050 42.059 0.078 0.000 1.236 29 L HN 0.638 nan 8.230 nan 0.000 0.419 30 E N 4.342 124.607 120.200 0.109 0.000 2.174 30 E HA 0.490 4.835 4.350 -0.007 0.000 0.282 30 E C -1.198 175.480 176.600 0.130 0.000 0.992 30 E CA -0.508 55.962 56.400 0.117 0.000 0.803 30 E CB 1.073 30.818 29.700 0.076 0.000 1.090 30 E HN 0.504 nan 8.360 nan 0.000 0.396 31 M N 3.670 123.369 119.600 0.164 0.000 2.321 31 M HA 0.346 4.822 4.480 -0.007 0.000 0.315 31 M C -0.762 175.635 176.300 0.161 0.000 1.052 31 M CA -0.556 54.846 55.300 0.170 0.000 0.936 31 M CB 2.233 34.963 32.600 0.216 0.000 1.639 31 M HN 0.428 nan 8.290 nan 0.000 0.433 32 E N 3.386 123.645 120.200 0.099 0.000 2.263 32 E HA 0.416 4.762 4.350 -0.007 0.000 0.268 32 E C -1.741 174.893 176.600 0.058 0.000 0.884 32 E CA -0.540 55.894 56.400 0.056 0.000 0.766 32 E CB 2.027 31.725 29.700 -0.003 0.000 1.196 32 E HN 0.703 nan 8.360 nan 0.000 0.416 33 L N 6.107 127.381 121.223 0.086 0.000 2.369 33 L HA 0.133 4.469 4.340 -0.007 0.000 0.279 33 L C 1.231 178.118 176.870 0.028 0.000 1.108 33 L CA 0.033 54.910 54.840 0.062 0.000 0.852 33 L CB 0.542 42.656 42.059 0.092 0.000 1.169 33 L HN 0.691 nan 8.230 nan 0.000 0.452 34 L N 2.313 123.539 121.223 0.006 0.000 2.162 34 L HA 0.075 4.410 4.340 -0.007 0.000 0.205 34 L C 0.704 177.574 176.870 -0.000 0.000 1.086 34 L CA 0.449 55.287 54.840 -0.004 0.000 0.778 34 L CB -0.043 42.005 42.059 -0.019 0.000 0.928 34 L HN 0.754 nan 8.230 nan 0.000 0.446 35 S N -1.622 114.078 115.700 -0.000 0.000 2.543 35 S HA 0.557 5.023 4.470 -0.007 0.000 0.274 35 S C -1.053 173.551 174.600 0.005 0.000 1.149 35 S CA -0.855 57.347 58.200 0.003 0.000 0.866 35 S CB 2.054 65.251 63.200 -0.006 0.000 1.111 35 S HN -0.217 nan 8.310 nan 0.000 0.457 36 V N 2.375 122.300 119.914 0.019 0.000 2.409 36 V HA 0.567 4.683 4.120 -0.007 0.000 0.290 36 V C -0.377 175.737 176.094 0.034 0.000 1.017 36 V CA -0.341 61.974 62.300 0.025 0.000 0.841 36 V CB 1.491 33.337 31.823 0.038 0.000 1.003 36 V HN 1.024 nan 8.190 nan 0.000 0.426 37 T N 6.653 121.222 114.554 0.025 0.000 2.771 37 T HA 0.644 4.990 4.350 -0.007 0.000 0.281 37 T C -0.254 174.483 174.700 0.062 0.000 0.982 37 T CA -0.264 61.858 62.100 0.037 0.000 0.978 37 T CB 1.025 69.899 68.868 0.009 0.000 0.930 37 T HN 0.373 nan 8.240 nan 0.000 0.447 38 L N 3.370 124.650 121.223 0.095 0.000 2.313 38 L HA 0.418 4.754 4.340 -0.007 0.000 0.273 38 L C 0.461 177.409 176.870 0.131 0.000 1.028 38 L CA -0.410 54.501 54.840 0.118 0.000 0.871 38 L CB 0.878 43.016 42.059 0.132 0.000 1.242 38 L HN 0.602 nan 8.230 nan 0.000 0.434 39 E N 6.009 126.249 120.200 0.067 0.000 2.055 39 E HA 0.322 4.668 4.350 -0.007 0.000 0.274 39 E C -2.358 174.201 176.600 -0.068 0.000 0.949 39 E CA -1.840 54.555 56.400 -0.008 0.000 0.775 39 E CB 1.358 31.056 29.700 -0.004 0.000 1.097 39 E HN 0.220 nan 8.360 nan 0.000 0.404 40 P HA 0.089 nan 4.420 nan 0.000 0.277 40 P C -0.633 176.505 177.300 -0.269 0.000 1.240 40 P CA -0.453 62.516 63.100 -0.218 0.000 0.798 40 P CB 1.011 32.517 31.700 -0.323 0.000 0.979 41 T N 2.931 117.317 114.554 -0.280 0.000 2.779 41 T HA 0.298 4.644 4.350 -0.007 0.000 0.296 41 T C 0.338 174.736 174.700 -0.502 0.000 0.938 41 T CA -0.017 61.889 62.100 -0.322 0.000 1.119 41 T CB -0.335 68.401 68.868 -0.220 0.000 0.891 41 T HN 0.175 nan 8.240 nan 0.000 0.526 42 L N 2.651 123.663 121.223 -0.352 0.000 2.322 42 L HA 0.612 4.948 4.340 -0.007 0.000 0.279 42 L C 0.514 177.347 176.870 -0.061 0.000 1.036 42 L CA -0.698 53.965 54.840 -0.294 0.000 0.807 42 L CB 1.741 43.484 42.059 -0.526 0.000 1.226 42 L HN 0.511 nan 8.230 nan 0.000 0.433 43 S N 3.038 118.808 115.700 0.117 0.000 2.774 43 S HA 0.376 4.842 4.470 -0.007 0.000 0.297 43 S C -0.776 173.979 174.600 0.258 0.000 1.143 43 S CA -0.626 57.696 58.200 0.203 0.000 1.090 43 S CB 0.817 64.163 63.200 0.244 0.000 1.019 43 S HN 0.443 nan 8.310 nan 0.000 0.482 44 L N 5.054 126.413 121.223 0.227 0.000 2.500 44 L HA 0.307 4.643 4.340 -0.007 0.000 0.272 44 L C 0.763 177.611 176.870 -0.037 0.000 1.149 44 L CA 0.805 55.633 54.840 -0.019 0.000 0.897 44 L CB 0.453 42.474 42.059 -0.064 0.000 1.178 44 L HN 0.627 nan 8.230 nan 0.000 0.473 45 D N 3.496 123.837 120.400 -0.098 0.000 2.144 45 D HA 0.055 4.690 4.640 -0.007 0.000 0.207 45 D C -0.559 175.803 176.300 0.103 0.000 0.970 45 D CA 1.800 55.822 54.000 0.037 0.000 0.853 45 D CB 0.178 41.064 40.800 0.143 0.000 1.007 45 D HN 0.614 nan 8.370 nan 0.000 0.469 46 Y N -1.480 118.769 120.300 -0.085 0.000 2.779 46 Y HA 0.450 4.996 4.550 -0.008 0.000 0.340 46 Y C -1.549 174.274 175.900 -0.129 0.000 1.252 46 Y CA -1.876 56.207 58.100 -0.030 0.000 1.072 46 Y CB 0.460 39.050 38.460 0.216 0.000 1.343 46 Y HN -0.168 nan 8.280 nan 0.000 0.450 47 I N -0.478 120.183 120.570 0.153 0.000 2.693 47 I HA 0.922 5.087 4.170 -0.007 0.000 0.303 47 I C -0.545 175.650 176.117 0.130 0.000 1.025 47 I CA -0.685 60.653 61.300 0.063 0.000 1.086 47 I CB 2.248 40.271 38.000 0.039 0.000 1.268 47 I HN 0.817 nan 8.210 nan 0.000 0.440 48 T N 3.641 118.184 114.554 -0.017 0.000 2.906 48 T HA 0.847 5.193 4.350 -0.007 0.000 0.295 48 T C -0.769 173.707 174.700 -0.373 0.000 1.061 48 T CA -0.192 61.803 62.100 -0.175 0.000 1.000 48 T CB 0.982 69.634 68.868 -0.360 0.000 1.103 48 T HN 1.162 nan 8.240 nan 0.000 0.486 49 c N 1.410 119.729 118.600 -0.469 0.000 3.266 49 c HA 0.702 5.268 4.570 -0.007 0.000 0.369 49 c C -0.352 173.544 174.090 -0.323 0.000 1.580 49 c CA -1.104 54.711 56.329 -0.856 0.000 1.165 49 c CB 0.663 42.914 42.510 -0.433 0.000 1.835 49 c HN 0.949 nan 8.230 nan 0.000 0.433 50 E N 0.622 120.744 120.200 -0.129 0.000 2.360 50 E HA 0.410 4.756 4.350 -0.007 0.000 0.269 50 E C -0.778 175.814 176.600 -0.015 0.000 1.022 50 E CA -0.077 56.345 56.400 0.037 0.000 0.887 50 E CB 0.500 30.248 29.700 0.080 0.000 0.990 50 E HN 0.595 nan 8.360 nan 0.000 0.426 51 Y N 2.204 122.519 120.300 0.026 0.000 2.326 51 Y HA 0.438 4.984 4.550 -0.007 0.000 0.324 51 Y C -0.435 175.459 175.900 -0.010 0.000 1.291 51 Y CA -1.047 57.045 58.100 -0.014 0.000 1.348 51 Y CB 0.622 39.062 38.460 -0.033 0.000 1.294 51 Y HN 0.238 nan 8.280 nan 0.000 0.525 52 K N 1.013 121.559 120.400 0.244 0.000 2.426 52 K HA 0.366 4.681 4.320 -0.007 0.000 0.254 52 K C -1.444 175.219 176.600 0.105 0.000 0.936 52 K CA -0.610 55.752 56.287 0.124 0.000 0.801 52 K CB 1.381 33.899 32.500 0.029 0.000 1.139 52 K HN 0.908 nan 8.250 nan 0.000 0.424 53 T N 3.291 117.893 114.554 0.081 0.000 2.794 53 T HA 0.147 4.492 4.350 -0.007 0.000 0.304 53 T C -0.161 174.419 174.700 -0.201 0.000 0.973 53 T CA -0.468 61.570 62.100 -0.102 0.000 0.972 53 T CB 0.544 69.324 68.868 -0.146 0.000 0.952 53 T HN 0.254 nan 8.240 nan 0.000 0.509 54 V N 6.265 125.978 119.914 -0.336 0.000 2.405 54 V HA 0.286 4.402 4.120 -0.007 0.000 0.264 54 V C 0.193 176.128 176.094 -0.265 0.000 1.048 54 V CA -0.268 61.828 62.300 -0.340 0.000 0.966 54 V CB -0.230 31.279 31.823 -0.525 0.000 1.015 54 V HN 0.754 nan 8.190 nan 0.000 0.477 55 I N 8.208 128.687 120.570 -0.153 0.000 2.420 55 I HA 0.402 4.568 4.170 -0.007 0.000 0.282 55 I C -1.660 174.440 176.117 -0.028 0.000 1.019 55 I CA -1.456 59.783 61.300 -0.102 0.000 1.130 55 I CB 1.586 39.505 38.000 -0.134 0.000 1.262 55 I HN 0.493 nan 8.210 nan 0.000 0.454 56 P HA 0.286 nan 4.420 nan 0.000 0.283 56 P C -0.263 177.060 177.300 0.039 0.000 1.291 56 P CA -0.522 62.598 63.100 0.034 0.000 0.778 56 P CB 0.537 32.272 31.700 0.058 0.000 1.180 57 S N 1.582 117.310 115.700 0.046 0.000 2.537 57 S HA 0.160 4.626 4.470 -0.007 0.000 0.286 57 S C -1.825 172.819 174.600 0.073 0.000 1.299 57 S CA -0.463 57.767 58.200 0.049 0.000 1.067 57 S CB -0.754 62.474 63.200 0.046 0.000 0.864 57 S HN 0.402 nan 8.310 nan 0.000 0.494 58 P HA 0.041 nan 4.420 nan 0.000 0.271 58 P C -0.948 176.441 177.300 0.148 0.000 1.216 58 P CA -0.350 62.810 63.100 0.100 0.000 0.776 58 P CB 0.298 32.042 31.700 0.073 0.000 0.881 59 Y N 3.649 123.981 120.300 0.053 0.000 2.613 59 Y HA 0.220 4.765 4.550 -0.008 0.000 0.354 59 Y C -0.421 175.531 175.900 0.086 0.000 1.063 59 Y CA -0.679 57.460 58.100 0.066 0.000 1.384 59 Y CB -0.089 38.407 38.460 0.061 0.000 1.199 59 Y HN 0.025 nan 8.280 nan 0.000 0.517 60 V N 7.872 127.684 119.914 -0.169 0.000 2.322 60 V HA 0.132 4.247 4.120 -0.007 0.000 0.258 60 V C 0.190 176.087 176.094 -0.329 0.000 1.074 60 V CA -0.727 61.483 62.300 -0.150 0.000 0.909 60 V CB 0.293 32.133 31.823 0.029 0.000 1.090 60 V HN 0.577 nan 8.190 nan 0.000 0.486 61 K N 4.494 124.573 120.400 -0.534 0.000 2.250 61 K HA 0.283 4.599 4.320 -0.007 0.000 0.285 61 K C -0.411 176.094 176.600 -0.158 0.000 1.097 61 K CA -0.487 55.524 56.287 -0.460 0.000 0.913 61 K CB 0.149 32.395 32.500 -0.423 0.000 1.179 61 K HN 0.720 nan 8.250 nan 0.000 0.462 62 c N 3.272 121.807 118.600 -0.108 0.000 2.632 62 c HA 0.089 4.655 4.570 -0.007 0.000 0.415 62 c C 1.112 175.192 174.090 -0.017 0.000 1.332 62 c CA -0.686 55.604 56.329 -0.066 0.000 1.874 62 c CB -0.938 41.492 42.510 -0.135 0.000 2.596 62 c HN 1.080 nan 8.230 nan 0.000 0.590 63 c N 2.776 121.389 118.600 0.021 0.000 4.358 63 c HA -0.034 4.532 4.570 -0.007 0.000 0.287 63 c C 0.958 175.068 174.090 0.034 0.000 1.414 63 c CA 0.844 57.203 56.329 0.051 0.000 1.949 63 c CB -2.701 39.870 42.510 0.101 0.000 1.274 63 c HN 1.328 nan 8.230 nan 0.000 0.793 64 G N -1.414 107.396 108.800 0.017 0.000 2.682 64 G HA2 0.680 4.636 3.960 -0.007 0.000 0.290 64 G HA3 0.680 4.636 3.960 -0.007 0.000 0.290 64 G C -1.104 173.806 174.900 0.017 0.000 1.425 64 G CA 0.187 45.300 45.100 0.022 0.000 0.807 64 G HN 0.222 nan 8.290 nan 0.000 0.482 65 T N 0.890 115.464 114.554 0.032 0.000 2.772 65 T HA 0.656 5.001 4.350 -0.007 0.000 0.288 65 T C 0.491 175.230 174.700 0.066 0.000 0.994 65 T CA 0.097 62.218 62.100 0.035 0.000 0.951 65 T CB 1.267 70.152 68.868 0.029 0.000 0.933 65 T HN 0.968 nan 8.240 nan 0.000 0.447 66 A N 3.571 126.437 122.820 0.077 0.000 2.351 66 A HA 0.579 4.895 4.320 -0.007 0.000 0.257 66 A C 0.079 177.727 177.584 0.105 0.000 1.087 66 A CA -0.571 51.568 52.037 0.169 0.000 0.798 66 A CB 0.377 19.508 19.000 0.218 0.000 1.033 66 A HN 0.829 nan 8.150 nan 0.000 0.488 67 E N 0.258 120.523 120.200 0.109 0.000 2.199 67 E HA 0.355 4.701 4.350 -0.007 0.000 0.265 67 E C -1.381 175.250 176.600 0.051 0.000 0.882 67 E CA -0.554 55.880 56.400 0.055 0.000 0.759 67 E CB 1.715 31.439 29.700 0.040 0.000 1.148 67 E HN 0.644 nan 8.360 nan 0.000 0.412 68 c N 3.320 121.940 118.600 0.033 0.000 2.527 68 c HA 0.282 4.848 4.570 -0.007 0.000 0.396 68 c C 0.039 174.161 174.090 0.053 0.000 1.289 68 c CA -0.413 55.946 56.329 0.050 0.000 2.047 68 c CB -0.689 41.835 42.510 0.023 0.000 2.568 68 c HN 0.681 nan 8.230 nan 0.000 0.573 69 K N 2.187 122.631 120.400 0.074 0.000 2.316 69 K HA 0.435 4.751 4.320 -0.007 0.000 0.251 69 K C -1.215 175.405 176.600 0.033 0.000 0.934 69 K CA -0.581 55.725 56.287 0.030 0.000 0.802 69 K CB 1.209 33.700 32.500 -0.015 0.000 1.171 69 K HN 0.444 nan 8.250 nan 0.000 0.426 70 D N 3.000 123.397 120.400 -0.006 0.000 2.342 70 D HA 0.057 4.693 4.640 -0.007 0.000 0.260 70 D C -0.729 175.451 176.300 -0.199 0.000 1.278 70 D CA 0.357 54.335 54.000 -0.037 0.000 0.910 70 D CB 0.805 41.597 40.800 -0.013 0.000 1.079 70 D HN 0.317 nan 8.370 nan 0.000 0.496 71 K N 2.023 122.126 120.400 -0.495 0.000 2.235 71 K HA 0.157 4.473 4.320 -0.007 0.000 0.266 71 K C 0.133 176.458 176.600 -0.459 0.000 0.980 71 K CA -0.792 55.107 56.287 -0.646 0.000 0.849 71 K CB 1.113 32.917 32.500 -1.160 0.000 1.098 71 K HN 0.074 nan 8.250 nan 0.000 0.445 72 N N 4.300 122.836 118.700 -0.272 0.000 2.971 72 N HA 0.097 4.833 4.740 -0.007 0.000 0.294 72 N C -1.368 174.041 175.510 -0.169 0.000 1.210 72 N CA 0.193 53.145 53.050 -0.164 0.000 1.157 72 N CB -0.275 38.147 38.487 -0.109 0.000 1.450 72 N HN 0.413 nan 8.380 nan 0.000 0.527 73 L N 1.949 123.075 121.223 -0.162 0.000 2.388 73 L HA 0.603 4.938 4.340 -0.007 0.000 0.264 73 L C -2.173 174.700 176.870 0.004 0.000 0.998 73 L CA -2.345 52.417 54.840 -0.131 0.000 0.817 73 L CB 2.297 44.193 42.059 -0.273 0.000 1.338 73 L HN 0.216 nan 8.230 nan 0.000 0.414 74 P HA 0.104 nan 4.420 nan 0.000 0.271 74 P C -0.670 176.631 177.300 0.001 0.000 1.220 74 P CA 0.107 63.200 63.100 -0.011 0.000 0.768 74 P CB 0.375 32.052 31.700 -0.037 0.000 0.848 75 D N 0.402 120.765 120.400 -0.063 0.000 2.751 75 D HA -0.249 4.386 4.640 -0.007 0.000 0.233 75 D C -0.436 175.860 176.300 -0.007 0.000 1.149 75 D CA 0.720 54.670 54.000 -0.083 0.000 0.682 75 D CB -1.600 39.092 40.800 -0.179 0.000 1.068 75 D HN 0.432 nan 8.370 nan 0.000 0.429 76 Y N 0.851 121.125 120.300 -0.043 0.000 2.650 76 Y HA 0.210 4.755 4.550 -0.007 0.000 0.331 76 Y C 0.198 176.080 175.900 -0.031 0.000 1.165 76 Y CA 0.293 58.382 58.100 -0.018 0.000 1.473 76 Y CB 0.522 38.962 38.460 -0.032 0.000 1.224 76 Y HN -0.124 nan 8.280 nan 0.000 0.533 77 S N 5.491 120.782 115.700 -0.681 0.000 2.532 77 S HA 0.579 5.044 4.470 -0.007 0.000 0.299 77 S C -1.415 172.779 174.600 -0.677 0.000 1.105 77 S CA -0.746 57.156 58.200 -0.497 0.000 1.018 77 S CB 1.360 64.401 63.200 -0.266 0.000 1.021 77 S HN 0.763 nan 8.310 nan 0.000 0.483 78 c N 3.637 121.982 118.600 -0.426 0.000 2.608 78 c HA 0.749 5.314 4.570 -0.007 0.000 0.325 78 c C -1.238 172.736 174.090 -0.194 0.000 1.147 78 c CA -0.466 55.695 56.329 -0.280 0.000 1.359 78 c CB 0.690 43.108 42.510 -0.153 0.000 1.912 78 c HN 0.992 nan 8.230 nan 0.000 0.466 79 K N 4.267 124.526 120.400 -0.235 0.000 2.535 79 K HA 0.645 4.960 4.320 -0.007 0.000 0.251 79 K C -1.600 174.634 176.600 -0.610 0.000 0.942 79 K CA -0.504 55.518 56.287 -0.441 0.000 0.798 79 K CB 2.220 34.378 32.500 -0.569 0.000 1.267 79 K HN 0.503 nan 8.250 nan 0.000 0.434 80 V N 4.788 124.383 119.914 -0.533 0.000 2.350 80 V HA 0.418 4.534 4.120 -0.007 0.000 0.276 80 V C -0.844 174.970 176.094 -0.467 0.000 1.028 80 V CA -0.605 61.476 62.300 -0.365 0.000 0.860 80 V CB 0.462 32.206 31.823 -0.133 0.000 0.990 80 V HN 0.517 nan 8.190 nan 0.000 0.453 81 F N 3.096 123.053 119.950 0.011 0.000 2.404 81 F HA 0.517 5.039 4.527 -0.007 0.000 0.354 81 F C 1.027 176.836 175.800 0.014 0.000 1.122 81 F CA -0.632 57.374 58.000 0.011 0.000 1.080 81 F CB 1.449 40.454 39.000 0.009 0.000 1.131 81 F HN 0.531 nan 8.300 nan 0.000 0.471 82 T N -1.146 113.504 114.554 0.161 0.000 2.918 82 T HA 0.547 4.893 4.350 -0.007 0.000 0.283 82 T C 0.930 175.693 174.700 0.105 0.000 1.001 82 T CA -0.214 61.946 62.100 0.101 0.000 1.041 82 T CB 1.451 70.356 68.868 0.061 0.000 1.028 82 T HN 1.236 nan 8.240 nan 0.000 0.511 83 G N 0.317 109.164 108.800 0.079 0.000 2.198 83 G HA2 -0.155 3.800 3.960 -0.007 0.000 0.257 83 G HA3 -0.155 3.800 3.960 -0.007 0.000 0.257 83 G C 0.082 175.038 174.900 0.093 0.000 1.042 83 G CA 0.020 45.163 45.100 0.071 0.000 0.791 83 G HN 1.834 nan 8.290 nan 0.000 0.502 84 V N -2.878 117.100 119.914 0.108 0.000 2.686 84 V HA 0.785 4.900 4.120 -0.007 0.000 0.295 84 V C 0.045 176.237 176.094 0.163 0.000 1.057 84 V CA -1.131 61.241 62.300 0.119 0.000 1.012 84 V CB 1.755 33.639 31.823 0.101 0.000 1.006 84 V HN 0.753 nan 8.190 nan 0.000 0.477 85 Y N 5.590 125.886 120.300 -0.006 0.000 2.513 85 Y HA 0.532 5.077 4.550 -0.008 0.000 0.341 85 Y C -2.651 173.179 175.900 -0.117 0.000 1.075 85 Y CA -2.266 55.784 58.100 -0.083 0.000 1.190 85 Y CB 1.320 39.728 38.460 -0.086 0.000 1.111 85 Y HN 0.694 nan 8.280 nan 0.000 0.644 86 P HA 0.262 nan 4.420 nan 0.000 0.278 86 P C -1.023 176.098 177.300 -0.298 0.000 1.238 86 P CA 0.211 63.243 63.100 -0.113 0.000 0.794 86 P CB 1.304 32.982 31.700 -0.038 0.000 0.955 87 F N 0.794 120.712 119.950 -0.053 0.000 2.508 87 F HA 0.510 5.033 4.527 -0.008 0.000 0.325 87 F C 0.934 176.730 175.800 -0.007 0.000 1.090 87 F CA -0.688 57.286 58.000 -0.043 0.000 0.945 87 F CB 1.853 40.842 39.000 -0.020 0.000 1.156 87 F HN 0.100 nan 8.300 nan 0.000 0.463 88 M N 1.117 120.839 119.600 0.204 0.000 2.849 88 M HA 0.181 4.657 4.480 -0.007 0.000 0.299 88 M C 0.508 176.925 176.300 0.195 0.000 1.223 88 M CA -0.737 54.673 55.300 0.183 0.000 0.856 88 M CB 1.591 34.297 32.600 0.177 0.000 1.680 88 M HN 0.874 nan 8.290 nan 0.000 0.506 89 W N 0.732 122.076 121.300 0.074 0.000 2.321 89 W HA -0.068 4.588 4.660 -0.008 0.000 0.306 89 W C 1.210 177.772 176.519 0.071 0.000 1.217 89 W CA 1.872 59.251 57.345 0.058 0.000 1.257 89 W CB -0.554 28.928 29.460 0.036 0.000 1.145 89 W HN 0.595 nan 8.180 nan 0.000 0.509 90 G N 0.048 108.246 108.800 -1.005 0.000 3.314 90 G HA2 0.428 4.384 3.960 -0.007 0.000 0.238 90 G HA3 0.428 4.384 3.960 -0.007 0.000 0.238 90 G C 0.473 175.124 174.900 -0.414 0.000 1.184 90 G CA 0.229 44.650 45.100 -1.132 0.000 0.806 90 G HN 0.891 nan 8.290 nan 0.000 0.536 91 G N -1.062 107.650 108.800 -0.147 0.000 2.352 91 G HA2 0.433 4.388 3.960 -0.007 0.000 0.324 91 G HA3 0.433 4.388 3.960 -0.007 0.000 0.324 91 G C -0.029 174.938 174.900 0.111 0.000 1.249 91 G CA -0.304 44.849 45.100 0.088 0.000 1.053 91 G HN 1.204 nan 8.290 nan 0.000 0.492 92 A N -0.908 121.847 122.820 -0.108 0.000 2.488 92 A HA 0.518 4.833 4.320 -0.007 0.000 0.249 92 A C 0.743 178.136 177.584 -0.318 0.000 1.083 92 A CA 1.092 52.758 52.037 -0.617 0.000 0.768 92 A CB 0.266 18.736 19.000 -0.883 0.000 1.017 92 A HN 1.836 nan 8.150 nan 0.000 0.496 93 Y N 1.937 121.982 120.300 -0.425 0.000 2.314 93 Y HA -0.004 4.542 4.550 -0.007 0.000 0.293 93 Y C 0.872 176.647 175.900 -0.209 0.000 1.129 93 Y CA 0.509 58.468 58.100 -0.235 0.000 1.201 93 Y CB -0.022 38.333 38.460 -0.175 0.000 0.999 93 Y HN 0.576 nan 8.280 nan 0.000 0.541 94 c N 0.635 119.011 118.600 -0.374 0.000 2.366 94 c HA 0.187 4.752 4.570 -0.007 0.000 0.345 94 c C 1.554 175.549 174.090 -0.158 0.000 1.209 94 c CA -1.099 55.055 56.329 -0.291 0.000 2.050 94 c CB 0.073 42.465 42.510 -0.196 0.000 2.359 94 c HN 0.587 nan 8.230 nan 0.000 0.527 95 F N 1.526 121.373 119.950 -0.171 0.000 2.206 95 F HA 0.076 4.598 4.527 -0.008 0.000 0.298 95 F C 1.351 177.148 175.800 -0.005 0.000 1.090 95 F CA 0.669 58.618 58.000 -0.085 0.000 1.323 95 F CB -0.168 38.783 39.000 -0.082 0.000 1.028 95 F HN 0.485 nan 8.300 nan 0.000 0.492 96 c N 2.835 121.369 118.600 -0.110 0.000 2.601 96 c HA 0.077 4.642 4.570 -0.007 0.000 0.409 96 c C 1.643 175.744 174.090 0.019 0.000 1.293 96 c CA -0.768 55.470 56.329 -0.152 0.000 2.101 96 c CB 0.500 43.013 42.510 0.005 0.000 2.639 96 c HN 0.495 nan 8.230 nan 0.000 0.592 97 D N 0.868 121.226 120.400 -0.070 0.000 2.120 97 D HA 0.048 4.684 4.640 -0.007 0.000 0.202 97 D C 0.955 177.213 176.300 -0.070 0.000 0.972 97 D CA 1.292 55.211 54.000 -0.135 0.000 0.837 97 D CB 0.072 40.725 40.800 -0.245 0.000 0.989 97 D HN 0.710 nan 8.370 nan 0.000 0.469 98 A N -0.241 122.552 122.820 -0.045 0.000 2.312 98 A HA 0.478 4.793 4.320 -0.007 0.000 0.310 98 A C 0.068 177.662 177.584 0.017 0.000 1.139 98 A CA -0.333 51.697 52.037 -0.011 0.000 0.886 98 A CB 1.107 20.089 19.000 -0.030 0.000 1.350 98 A HN 0.118 nan 8.150 nan 0.000 0.479 99 E N -0.823 119.391 120.200 0.024 0.000 2.868 99 E HA -0.152 4.193 4.350 -0.007 0.000 0.278 99 E C -0.645 175.974 176.600 0.033 0.000 1.009 99 E CA 0.637 57.053 56.400 0.028 0.000 0.856 99 E CB -1.363 28.351 29.700 0.023 0.000 1.428 99 E HN 0.595 nan 8.360 nan 0.000 0.423 100 N N 1.096 119.822 118.700 0.044 0.000 2.430 100 N HA 0.296 5.031 4.740 -0.007 0.000 0.292 100 N C -0.136 175.396 175.510 0.037 0.000 1.051 100 N CA 0.067 53.137 53.050 0.034 0.000 0.917 100 N CB 1.704 40.218 38.487 0.045 0.000 1.164 100 N HN 0.136 nan 8.380 nan 0.000 0.484 101 T N -1.740 112.819 114.554 0.008 0.000 2.887 101 T HA 0.385 4.731 4.350 -0.007 0.000 0.288 101 T C -0.513 174.191 174.700 0.007 0.000 1.021 101 T CA -0.921 61.194 62.100 0.024 0.000 1.000 101 T CB 2.284 71.160 68.868 0.012 0.000 1.034 101 T HN 0.376 nan 8.240 nan 0.000 0.467 102 Q N 2.079 121.932 119.800 0.089 0.000 2.333 102 Q HA 0.522 4.857 4.340 -0.007 0.000 0.268 102 Q C -1.500 174.591 176.000 0.151 0.000 1.007 102 Q CA -0.899 54.971 55.803 0.112 0.000 0.810 102 Q CB 1.570 30.408 28.738 0.166 0.000 1.264 102 Q HN 0.803 nan 8.270 nan 0.000 0.452 103 L N 3.359 124.653 121.223 0.117 0.000 2.261 103 L HA 0.407 4.743 4.340 -0.007 0.000 0.289 103 L C -0.974 175.982 176.870 0.142 0.000 1.059 103 L CA 0.030 54.944 54.840 0.122 0.000 0.816 103 L CB 1.238 43.430 42.059 0.223 0.000 1.191 103 L HN 0.529 nan 8.230 nan 0.000 0.431 104 S N 4.644 120.419 115.700 0.124 0.000 2.442 104 S HA 0.441 4.907 4.470 -0.007 0.000 0.297 104 S C -0.796 173.817 174.600 0.022 0.000 1.131 104 S CA -0.611 57.669 58.200 0.133 0.000 1.092 104 S CB 1.006 64.385 63.200 0.298 0.000 0.998 104 S HN 0.740 nan 8.310 nan 0.000 0.478 105 E N 1.579 121.778 120.200 -0.001 0.000 2.314 105 E HA 0.830 5.175 4.350 -0.007 0.000 0.272 105 E C -1.194 175.349 176.600 -0.095 0.000 0.884 105 E CA -1.288 55.060 56.400 -0.087 0.000 0.753 105 E CB 1.876 31.586 29.700 0.017 0.000 1.213 105 E HN 0.520 nan 8.360 nan 0.000 0.432 106 A N 2.405 125.104 122.820 -0.202 0.000 2.594 106 A HA 0.651 4.966 4.320 -0.007 0.000 0.295 106 A C -1.468 176.064 177.584 -0.086 0.000 1.071 106 A CA -0.720 51.220 52.037 -0.162 0.000 0.685 106 A CB 1.560 20.403 19.000 -0.261 0.000 1.285 106 A HN 0.866 nan 8.150 nan 0.000 0.405 107 H N -0.829 118.191 119.070 -0.083 0.000 3.008 107 H HA 0.779 5.331 4.556 -0.007 0.000 0.354 107 H C -2.053 173.233 175.328 -0.070 0.000 1.252 107 H CA -0.903 55.130 56.048 -0.024 0.000 1.117 107 H CB 1.167 31.004 29.762 0.124 0.000 1.857 107 H HN 0.537 nan 8.280 nan 0.000 0.547 108 V N 1.807 121.712 119.914 -0.015 0.000 2.513 108 V HA 0.344 4.460 4.120 -0.007 0.000 0.299 108 V C 0.026 176.143 176.094 0.039 0.000 1.035 108 V CA -0.434 61.809 62.300 -0.095 0.000 0.889 108 V CB 1.377 33.074 31.823 -0.211 0.000 0.988 108 V HN 0.932 nan 8.190 nan 0.000 0.440 109 E N 3.055 123.266 120.200 0.018 0.000 2.458 109 E HA 0.537 4.883 4.350 -0.007 0.000 0.278 109 E C -1.300 175.329 176.600 0.047 0.000 1.004 109 E CA -1.237 55.200 56.400 0.060 0.000 0.823 109 E CB 1.778 31.546 29.700 0.113 0.000 1.396 109 E HN 0.365 nan 8.360 nan 0.000 0.463 110 K N 0.907 121.328 120.400 0.035 0.000 2.401 110 K HA 0.118 4.433 4.320 -0.007 0.000 0.278 110 K C 0.097 176.708 176.600 0.017 0.000 1.018 110 K CA 0.016 56.314 56.287 0.018 0.000 0.981 110 K CB 1.189 33.684 32.500 -0.008 0.000 0.933 110 K HN 0.446 nan 8.250 nan 0.000 0.477 111 S N 1.629 117.337 115.700 0.014 0.000 2.600 111 S HA -0.005 4.461 4.470 -0.007 0.000 0.265 111 S C 0.829 175.432 174.600 0.005 0.000 1.325 111 S CA -0.331 57.875 58.200 0.010 0.000 1.002 111 S CB 0.693 63.895 63.200 0.004 0.000 0.921 111 S HN 0.516 nan 8.310 nan 0.000 0.554 112 E N 1.137 121.344 120.200 0.011 0.000 2.265 112 E HA -0.091 4.254 4.350 -0.007 0.000 0.196 112 E C 2.069 178.682 176.600 0.022 0.000 0.996 112 E CA 1.406 57.814 56.400 0.013 0.000 0.832 112 E CB -0.198 29.512 29.700 0.018 0.000 0.756 112 E HN 0.687 nan 8.360 nan 0.000 0.491 113 S N -0.522 115.197 115.700 0.033 0.000 2.453 113 S HA -0.117 4.348 4.470 -0.007 0.000 0.231 113 S C 1.973 176.610 174.600 0.063 0.000 1.005 113 S CA 0.544 58.782 58.200 0.063 0.000 0.949 113 S CB -0.594 62.657 63.200 0.086 0.000 0.774 113 S HN 0.354 nan 8.310 nan 0.000 0.510 114 c N 2.053 120.657 118.600 0.007 0.000 2.401 114 c HA -0.023 4.543 4.570 -0.007 0.000 0.286 114 c C 2.625 176.668 174.090 -0.078 0.000 1.332 114 c CA 0.987 57.291 56.329 -0.041 0.000 1.795 114 c CB -1.133 41.326 42.510 -0.085 0.000 1.922 114 c HN 0.660 nan 8.230 nan 0.000 0.520 115 K N -0.171 120.201 120.400 -0.047 0.000 2.167 115 K HA -0.050 4.266 4.320 -0.007 0.000 0.203 115 K C 1.909 178.573 176.600 0.106 0.000 1.052 115 K CA 1.498 57.740 56.287 -0.075 0.000 0.956 115 K CB -0.150 32.328 32.500 -0.037 0.000 0.735 115 K HN 0.479 nan 8.250 nan 0.000 0.451 116 T N 0.392 115.057 114.554 0.183 0.000 2.988 116 T HA 0.062 4.408 4.350 -0.007 0.000 0.240 116 T C 0.311 175.211 174.700 0.334 0.000 1.014 116 T CA 0.532 62.774 62.100 0.237 0.000 1.155 116 T CB 0.256 69.213 68.868 0.149 0.000 0.872 116 T HN -0.022 nan 8.240 nan 0.000 0.440 117 E N 1.861 122.261 120.200 0.333 0.000 2.063 117 E HA 0.489 4.834 4.350 -0.007 0.000 0.265 117 E C -1.150 175.645 176.600 0.326 0.000 0.919 117 E CA -0.426 56.222 56.400 0.415 0.000 0.756 117 E CB 0.632 30.595 29.700 0.439 0.000 1.120 117 E HN 0.531 nan 8.360 nan 0.000 0.414 118 F N -0.134 119.922 119.950 0.177 0.000 2.668 118 F HA 0.800 5.323 4.527 -0.007 0.000 0.309 118 F C -1.542 174.450 175.800 0.320 0.000 1.117 118 F CA -1.322 56.620 58.000 -0.096 0.000 0.951 118 F CB 1.129 40.059 39.000 -0.115 0.000 1.323 118 F HN 0.190 nan 8.300 nan 0.000 0.451 119 A N 1.609 124.587 122.820 0.262 0.000 2.342 119 A HA 0.781 5.097 4.320 -0.007 0.000 0.323 119 A C -1.116 176.550 177.584 0.137 0.000 1.125 119 A CA -0.767 51.461 52.037 0.317 0.000 0.785 119 A CB 1.248 20.503 19.000 0.425 0.000 1.221 119 A HN 0.772 nan 8.150 nan 0.000 0.463 120 S N 0.968 116.698 115.700 0.050 0.000 2.451 120 S HA 0.633 5.099 4.470 -0.007 0.000 0.301 120 S C 0.059 174.396 174.600 -0.438 0.000 1.116 120 S CA -0.273 57.805 58.200 -0.203 0.000 1.093 120 S CB 1.536 64.591 63.200 -0.242 0.000 1.017 120 S HN 1.242 nan 8.310 nan 0.000 0.482 121 A N 3.452 125.801 122.820 -0.785 0.000 2.260 121 A HA 0.668 4.984 4.320 -0.007 0.000 0.312 121 A C -1.199 175.886 177.584 -0.832 0.000 1.321 121 A CA -0.345 51.021 52.037 -1.118 0.000 0.928 121 A CB -0.132 17.574 19.000 -2.157 0.000 1.158 121 A HN 0.741 nan 8.150 nan 0.000 0.542 122 Y N 0.914 121.087 120.300 -0.211 0.000 2.468 122 Y HA 0.499 5.044 4.550 -0.008 0.000 0.342 122 Y C 0.744 176.746 175.900 0.169 0.000 1.021 122 Y CA -0.675 57.417 58.100 -0.013 0.000 1.079 122 Y CB 1.751 40.184 38.460 -0.045 0.000 1.226 122 Y HN 0.580 nan 8.280 nan 0.000 0.460 123 R N 2.011 122.707 120.500 0.327 0.000 2.204 123 R HA 0.634 4.970 4.340 -0.007 0.000 0.341 123 R C -0.828 175.558 176.300 0.143 0.000 1.035 123 R CA -0.583 55.679 56.100 0.270 0.000 0.887 123 R CB 0.769 31.239 30.300 0.282 0.000 1.114 123 R HN 0.724 nan 8.270 nan 0.000 0.473 124 A N 5.044 127.906 122.820 0.069 0.000 2.260 124 A HA 0.366 4.681 4.320 -0.007 0.000 0.308 124 A C -0.451 177.111 177.584 -0.036 0.000 1.254 124 A CA -0.590 51.375 52.037 -0.120 0.000 0.874 124 A CB 0.373 19.294 19.000 -0.132 0.000 1.153 124 A HN 0.820 nan 8.150 nan 0.000 0.527 125 H N 0.167 119.223 119.070 -0.023 0.000 2.865 125 H HA 0.551 5.103 4.556 -0.007 0.000 0.372 125 H C -0.042 175.273 175.328 -0.022 0.000 1.173 125 H CA -0.150 55.890 56.048 -0.014 0.000 1.147 125 H CB 0.212 29.971 29.762 -0.005 0.000 1.805 125 H HN 0.815 nan 8.280 nan 0.000 0.553 126 T N -0.462 114.163 114.554 0.119 0.000 2.294 126 T HA -0.101 4.244 4.350 -0.007 0.000 0.612 126 T C 0.521 175.231 174.700 0.017 0.000 0.952 126 T CA 0.402 62.537 62.100 0.059 0.000 3.783 126 T CB -1.840 67.066 68.868 0.062 0.000 1.025 126 T HN 0.905 nan 8.240 nan 0.000 0.240 127 A N 3.883 126.709 122.820 0.011 0.000 2.425 127 A HA 0.559 4.874 4.320 -0.007 0.000 0.249 127 A C 0.761 178.364 177.584 0.031 0.000 1.084 127 A CA -0.529 51.514 52.037 0.011 0.000 0.781 127 A CB 0.570 19.595 19.000 0.042 0.000 1.019 127 A HN 0.949 nan 8.150 nan 0.000 0.490 128 S N 1.144 116.871 115.700 0.044 0.000 2.422 128 S HA 0.514 4.979 4.470 -0.007 0.000 0.298 128 S C 0.340 175.040 174.600 0.167 0.000 1.118 128 S CA -0.136 58.117 58.200 0.088 0.000 1.083 128 S CB 0.959 64.199 63.200 0.067 0.000 0.971 128 S HN 1.100 nan 8.310 nan 0.000 0.478 129 A N 3.199 126.120 122.820 0.169 0.000 2.366 129 A HA 0.648 4.964 4.320 -0.007 0.000 0.272 129 A C 0.311 178.004 177.584 0.182 0.000 1.135 129 A CA -0.419 51.706 52.037 0.148 0.000 0.804 129 A CB 0.556 19.621 19.000 0.109 0.000 1.064 129 A HN 0.612 nan 8.150 nan 0.000 0.499 130 S N 0.725 116.464 115.700 0.066 0.000 2.542 130 S HA 0.799 5.265 4.470 -0.007 0.000 0.293 130 S C -0.592 173.982 174.600 -0.045 0.000 1.089 130 S CA 0.119 58.275 58.200 -0.074 0.000 0.961 130 S CB 1.448 64.503 63.200 -0.241 0.000 1.062 130 S HN 1.882 nan 8.310 nan 0.000 0.483 131 A N 3.485 126.269 122.820 -0.060 0.000 2.422 131 A HA 0.715 5.030 4.320 -0.007 0.000 0.302 131 A C -1.012 176.534 177.584 -0.064 0.000 1.041 131 A CA -0.755 51.261 52.037 -0.036 0.000 0.708 131 A CB 1.401 20.400 19.000 -0.003 0.000 1.257 131 A HN 0.726 nan 8.150 nan 0.000 0.414 132 K N 2.097 122.464 120.400 -0.054 0.000 2.293 132 K HA 0.593 4.909 4.320 -0.007 0.000 0.267 132 K C -1.822 174.743 176.600 -0.059 0.000 1.010 132 K CA -0.484 55.762 56.287 -0.069 0.000 0.875 132 K CB 0.919 33.385 32.500 -0.057 0.000 1.106 132 K HN 0.601 nan 8.250 nan 0.000 0.450 133 L N 4.312 125.479 121.223 -0.094 0.000 2.356 133 L HA 0.446 4.782 4.340 -0.007 0.000 0.277 133 L C -0.767 176.037 176.870 -0.109 0.000 0.996 133 L CA -0.475 54.317 54.840 -0.080 0.000 0.822 133 L CB 1.506 43.515 42.059 -0.083 0.000 1.256 133 L HN 0.569 nan 8.230 nan 0.000 0.413 134 R N 4.363 124.831 120.500 -0.053 0.000 2.221 134 R HA 0.667 5.003 4.340 -0.007 0.000 0.327 134 R C -1.734 174.559 176.300 -0.011 0.000 1.033 134 R CA -0.466 55.608 56.100 -0.043 0.000 0.887 134 R CB 0.994 31.282 30.300 -0.020 0.000 1.057 134 R HN 0.549 nan 8.270 nan 0.000 0.455 135 V N 6.459 126.365 119.914 -0.014 0.000 2.444 135 V HA 0.221 4.337 4.120 -0.007 0.000 0.294 135 V C -0.408 175.748 176.094 0.103 0.000 1.022 135 V CA -0.955 61.386 62.300 0.068 0.000 0.850 135 V CB 1.474 33.362 31.823 0.108 0.000 0.992 135 V HN 0.659 nan 8.190 nan 0.000 0.426 136 L N 6.346 127.634 121.223 0.108 0.000 2.385 136 L HA 0.375 4.710 4.340 -0.007 0.000 0.285 136 L C -0.922 176.037 176.870 0.149 0.000 1.125 136 L CA 0.259 55.155 54.840 0.094 0.000 0.890 136 L CB -0.383 41.707 42.059 0.051 0.000 1.251 136 L HN 0.670 nan 8.230 nan 0.000 0.445 137 Y N 4.363 124.671 120.300 0.012 0.000 2.326 137 Y HA 0.343 4.888 4.550 -0.008 0.000 0.331 137 Y C 0.185 176.074 175.900 -0.018 0.000 0.962 137 Y CA -0.677 57.426 58.100 0.004 0.000 1.167 137 Y CB 0.797 39.288 38.460 0.051 0.000 1.148 137 Y HN 0.742 nan 8.280 nan 0.000 0.463 138 Q N 4.514 124.067 119.800 -0.411 0.000 2.478 138 Q HA -0.232 4.103 4.340 -0.007 0.000 0.286 138 Q C 1.019 176.928 176.000 -0.152 0.000 1.299 138 Q CA 1.013 56.605 55.803 -0.351 0.000 0.826 138 Q CB -1.642 26.818 28.738 -0.463 0.000 1.199 138 Q HN 1.377 nan 8.270 nan 0.000 0.451 139 G N -0.754 107.987 108.800 -0.098 0.000 2.189 139 G HA2 -0.316 3.640 3.960 -0.007 0.000 0.267 139 G HA3 -0.316 3.640 3.960 -0.007 0.000 0.267 139 G C -0.065 174.820 174.900 -0.026 0.000 0.975 139 G CA 0.436 45.504 45.100 -0.054 0.000 0.644 139 G HN 0.448 nan 8.290 nan 0.000 0.537 140 N N 0.170 118.866 118.700 -0.005 0.000 2.272 140 N HA 0.325 5.061 4.740 -0.007 0.000 0.305 140 N C -1.171 174.367 175.510 0.048 0.000 1.103 140 N CA -0.777 52.285 53.050 0.020 0.000 0.791 140 N CB 1.046 39.550 38.487 0.028 0.000 1.356 140 N HN 0.042 nan 8.380 nan 0.000 0.486 141 N N 1.691 120.410 118.700 0.031 0.000 2.414 141 N HA 0.325 5.060 4.740 -0.007 0.000 0.256 141 N C -0.253 175.270 175.510 0.021 0.000 1.029 141 N CA -0.203 52.863 53.050 0.027 0.000 0.948 141 N CB 1.074 39.565 38.487 0.007 0.000 1.102 141 N HN 0.512 nan 8.380 nan 0.000 0.496 142 I N -1.167 119.415 120.570 0.019 0.000 2.493 142 I HA 0.528 4.693 4.170 -0.007 0.000 0.298 142 I C -0.201 175.858 176.117 -0.098 0.000 0.998 142 I CA -0.596 60.687 61.300 -0.027 0.000 1.137 142 I CB 1.912 39.904 38.000 -0.013 0.000 1.310 142 I HN 0.043 nan 8.210 nan 0.000 0.445 143 T N 5.266 119.749 114.554 -0.119 0.000 2.771 143 T HA 0.538 4.884 4.350 -0.007 0.000 0.281 143 T C -0.317 174.251 174.700 -0.221 0.000 0.982 143 T CA -0.443 61.569 62.100 -0.146 0.000 0.978 143 T CB 1.551 70.363 68.868 -0.093 0.000 0.930 143 T HN 0.430 nan 8.240 nan 0.000 0.447 144 V N 4.038 123.772 119.914 -0.300 0.000 2.378 144 V HA 0.447 4.562 4.120 -0.007 0.000 0.288 144 V C 0.095 176.049 176.094 -0.234 0.000 1.016 144 V CA -0.748 61.329 62.300 -0.371 0.000 0.840 144 V CB 1.723 33.095 31.823 -0.752 0.000 0.994 144 V HN 0.957 nan 8.190 nan 0.000 0.431 145 T N 4.661 119.110 114.554 -0.174 0.000 2.788 145 T HA 0.793 5.139 4.350 -0.007 0.000 0.296 145 T C -0.062 174.570 174.700 -0.113 0.000 1.009 145 T CA -0.247 61.775 62.100 -0.131 0.000 0.949 145 T CB 1.359 70.163 68.868 -0.108 0.000 0.946 145 T HN 0.961 nan 8.240 nan 0.000 0.453 146 A N 2.848 125.611 122.820 -0.096 0.000 2.572 146 A HA 0.730 5.045 4.320 -0.007 0.000 0.295 146 A C -1.650 175.967 177.584 0.055 0.000 1.072 146 A CA -0.897 51.148 52.037 0.013 0.000 0.691 146 A CB 0.985 19.944 19.000 -0.068 0.000 1.291 146 A HN 0.696 nan 8.150 nan 0.000 0.404 147 Y N 0.762 121.278 120.300 0.359 0.000 2.465 147 Y HA 0.345 4.891 4.550 -0.007 0.000 0.331 147 Y C 1.316 177.289 175.900 0.121 0.000 1.102 147 Y CA 0.917 59.114 58.100 0.162 0.000 1.358 147 Y CB 1.118 39.622 38.460 0.073 0.000 1.213 147 Y HN 0.748 nan 8.280 nan 0.000 0.525 148 A N 3.347 126.292 122.820 0.208 0.000 2.916 148 A HA 0.012 4.327 4.320 -0.007 0.000 0.254 148 A C 0.949 178.605 177.584 0.121 0.000 1.544 148 A CA -0.057 52.059 52.037 0.132 0.000 1.224 148 A CB -1.189 17.864 19.000 0.088 0.000 1.012 148 A HN 0.821 nan 8.150 nan 0.000 0.636 149 N N -0.530 118.253 118.700 0.140 0.000 2.254 149 N HA 0.168 4.904 4.740 -0.007 0.000 0.190 149 N C 0.965 176.518 175.510 0.071 0.000 1.107 149 N CA 0.661 53.766 53.050 0.091 0.000 0.869 149 N CB -0.209 38.322 38.487 0.073 0.000 0.983 149 N HN 0.742 nan 8.380 nan 0.000 0.487 150 G N 0.457 109.305 108.800 0.081 0.000 2.176 150 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.252 150 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.252 150 G C 0.118 175.052 174.900 0.057 0.000 1.024 150 G CA 0.712 45.846 45.100 0.057 0.000 0.755 150 G HN 0.576 nan 8.290 nan 0.000 0.507 151 D N -1.865 118.588 120.400 0.088 0.000 2.331 151 D HA 0.052 4.688 4.640 -0.007 0.000 0.300 151 D C 0.824 177.209 176.300 0.142 0.000 1.090 151 D CA -0.150 53.901 54.000 0.085 0.000 0.905 151 D CB 0.060 40.896 40.800 0.060 0.000 1.600 151 D HN 0.453 nan 8.370 nan 0.000 0.511 152 H N 0.971 120.084 119.070 0.070 0.000 3.215 152 H HA 0.422 4.973 4.556 -0.008 0.000 0.253 152 H C -0.815 174.565 175.328 0.088 0.000 1.102 152 H CA -0.323 55.783 56.048 0.097 0.000 1.482 152 H CB 0.332 30.206 29.762 0.186 0.000 1.542 152 H HN 0.146 nan 8.280 nan 0.000 0.498 153 A N 5.832 128.646 122.820 -0.009 0.000 2.309 153 A HA 0.386 4.701 4.320 -0.007 0.000 0.290 153 A C -0.450 177.031 177.584 -0.172 0.000 1.206 153 A CA -0.589 51.408 52.037 -0.068 0.000 0.850 153 A CB 0.668 19.668 19.000 -0.001 0.000 1.118 153 A HN 0.507 nan 8.150 nan 0.000 0.523 154 V N 3.310 123.134 119.914 -0.150 0.000 2.409 154 V HA 0.403 4.518 4.120 -0.007 0.000 0.291 154 V C 0.045 176.163 176.094 0.039 0.000 1.020 154 V CA -0.345 61.880 62.300 -0.125 0.000 0.848 154 V CB 1.803 33.493 31.823 -0.222 0.000 0.990 154 V HN 0.901 nan 8.190 nan 0.000 0.430 155 T N 4.782 119.352 114.554 0.028 0.000 2.749 155 T HA 0.594 4.939 4.350 -0.007 0.000 0.287 155 T C -0.366 174.363 174.700 0.047 0.000 0.970 155 T CA -0.356 61.780 62.100 0.061 0.000 0.980 155 T CB 1.328 70.211 68.868 0.025 0.000 0.924 155 T HN 0.338 nan 8.240 nan 0.000 0.456 156 V N 4.742 124.705 119.914 0.082 0.000 2.443 156 V HA 0.426 4.542 4.120 -0.007 0.000 0.293 156 V C 0.260 176.369 176.094 0.025 0.000 1.021 156 V CA -1.128 61.188 62.300 0.026 0.000 0.848 156 V CB 1.427 33.218 31.823 -0.052 0.000 0.998 156 V HN 0.946 nan 8.190 nan 0.000 0.424 157 K N 3.334 123.755 120.400 0.036 0.000 3.077 157 K HA -0.257 4.058 4.320 -0.007 0.000 0.264 157 K C 0.481 177.123 176.600 0.070 0.000 1.008 157 K CA 0.973 57.304 56.287 0.074 0.000 0.740 157 K CB -0.899 31.692 32.500 0.153 0.000 1.273 157 K HN 1.012 nan 8.250 nan 0.000 0.477 158 D N -2.789 117.633 120.400 0.037 0.000 2.946 158 D HA -0.208 4.427 4.640 -0.007 0.000 0.202 158 D C -0.207 176.083 176.300 -0.017 0.000 1.068 158 D CA 1.641 55.657 54.000 0.025 0.000 1.011 158 D CB -0.424 40.405 40.800 0.047 0.000 1.105 158 D HN 0.624 nan 8.370 nan 0.000 0.425 159 A N 0.770 123.542 122.820 -0.081 0.000 2.269 159 A HA 0.455 4.771 4.320 -0.007 0.000 0.302 159 A C 0.259 177.730 177.584 -0.189 0.000 1.266 159 A CA -0.278 51.619 52.037 -0.232 0.000 0.894 159 A CB 0.705 19.392 19.000 -0.521 0.000 1.147 159 A HN 0.181 nan 8.150 nan 0.000 0.537 160 K N 3.030 123.299 120.400 -0.217 0.000 2.276 160 K HA 0.443 4.759 4.320 -0.007 0.000 0.285 160 K C -1.570 174.877 176.600 -0.255 0.000 1.062 160 K CA -0.003 56.208 56.287 -0.127 0.000 0.918 160 K CB 0.255 32.705 32.500 -0.083 0.000 1.055 160 K HN 0.548 nan 8.250 nan 0.000 0.477 161 F N 5.219 125.111 119.950 -0.097 0.000 2.427 161 F HA 0.432 4.954 4.527 -0.007 0.000 0.346 161 F C 0.076 175.826 175.800 -0.083 0.000 1.120 161 F CA -0.804 57.143 58.000 -0.088 0.000 1.033 161 F CB 1.239 40.179 39.000 -0.100 0.000 1.126 161 F HN 0.267 nan 8.300 nan 0.000 0.462 162 I N 4.381 125.005 120.570 0.090 0.000 2.439 162 I HA 0.328 4.493 4.170 -0.007 0.000 0.283 162 I C -1.040 175.120 176.117 0.072 0.000 1.023 162 I CA -0.662 60.671 61.300 0.054 0.000 1.100 162 I CB 1.550 39.559 38.000 0.015 0.000 1.238 162 I HN 0.210 nan 8.210 nan 0.000 0.445 163 V N 6.069 126.032 119.914 0.081 0.000 2.427 163 V HA 0.849 4.964 4.120 -0.007 0.000 0.286 163 V C 0.751 176.887 176.094 0.070 0.000 1.034 163 V CA 0.213 62.559 62.300 0.076 0.000 0.893 163 V CB 0.919 32.784 31.823 0.070 0.000 0.982 163 V HN 1.052 nan 8.190 nan 0.000 0.452 164 G N 6.777 115.607 108.800 0.050 0.000 2.615 164 G HA2 -0.104 3.852 3.960 -0.007 0.000 0.218 164 G HA3 -0.104 3.852 3.960 -0.007 0.000 0.218 164 G C -2.874 172.044 174.900 0.030 0.000 1.339 164 G CA -0.451 44.674 45.100 0.042 0.000 0.884 164 G HN 0.700 nan 8.290 nan 0.000 0.559 165 P HA 0.349 nan 4.420 nan 0.000 0.275 165 P C 0.318 177.633 177.300 0.025 0.000 1.228 165 P CA -0.206 62.914 63.100 0.033 0.000 0.786 165 P CB 0.441 32.157 31.700 0.027 0.000 0.927 166 M N 2.033 121.652 119.600 0.031 0.000 2.251 166 M HA -0.038 4.438 4.480 -0.007 0.000 0.343 166 M C 1.786 178.093 176.300 0.012 0.000 1.245 166 M CA 0.608 55.921 55.300 0.022 0.000 1.061 166 M CB -0.233 32.388 32.600 0.035 0.000 1.723 166 M HN 0.498 nan 8.290 nan 0.000 0.449 167 S N 1.230 116.928 115.700 -0.004 0.000 2.423 167 S HA -0.037 4.428 4.470 -0.007 0.000 0.231 167 S C 0.936 175.533 174.600 -0.005 0.000 1.014 167 S CA 0.506 58.700 58.200 -0.010 0.000 0.965 167 S CB 0.086 63.270 63.200 -0.026 0.000 0.785 167 S HN 0.686 nan 8.310 nan 0.000 0.495 168 S N 0.015 115.711 115.700 -0.006 0.000 2.473 168 S HA 0.729 5.194 4.470 -0.007 0.000 0.307 168 S C 0.199 174.836 174.600 0.062 0.000 1.094 168 S CA -0.319 57.889 58.200 0.014 0.000 1.070 168 S CB 1.465 64.636 63.200 -0.049 0.000 1.019 168 S HN 0.506 nan 8.310 nan 0.000 0.480 169 A N 4.362 127.236 122.820 0.090 0.000 2.379 169 A HA 0.246 4.562 4.320 -0.007 0.000 0.236 169 A C 0.114 177.771 177.584 0.122 0.000 1.272 169 A CA -0.643 51.447 52.037 0.088 0.000 0.886 169 A CB -0.375 18.663 19.000 0.064 0.000 0.962 169 A HN 0.850 nan 8.150 nan 0.000 0.504 170 W N 0.701 121.987 121.300 -0.023 0.000 2.223 170 W HA 0.396 5.051 4.660 -0.008 0.000 0.334 170 W C 0.242 176.766 176.519 0.008 0.000 1.334 170 W CA 1.421 58.762 57.345 -0.006 0.000 1.246 170 W CB 0.535 29.969 29.460 -0.043 0.000 1.184 170 W HN 0.090 nan 8.180 nan 0.000 0.563 171 T N 7.272 121.293 114.554 -0.887 0.000 2.916 171 T HA 0.340 4.685 4.350 -0.007 0.000 0.298 171 T C -1.697 172.115 174.700 -1.480 0.000 1.031 171 T CA -1.849 59.737 62.100 -0.857 0.000 0.993 171 T CB 1.769 70.469 68.868 -0.279 0.000 1.045 171 T HN 0.401 nan 8.240 nan 0.000 0.454 172 P HA 0.179 nan 4.420 nan 0.000 0.241 172 P C -0.199 176.731 177.300 -0.617 0.000 1.191 172 P CA 0.106 62.650 63.100 -0.926 0.000 0.771 172 P CB -0.102 31.227 31.700 -0.618 0.000 0.929 173 F N 0.900 120.691 119.950 -0.266 0.000 2.404 173 F HA 0.287 4.809 4.527 -0.007 0.000 0.345 173 F C 1.146 176.874 175.800 -0.121 0.000 1.110 173 F CA -0.645 57.273 58.000 -0.137 0.000 1.130 173 F CB 0.278 39.215 39.000 -0.105 0.000 1.129 173 F HN -0.260 nan 8.300 nan 0.000 0.500 174 D N 0.600 121.079 120.400 0.131 0.000 2.478 174 D HA 0.025 4.660 4.640 -0.007 0.000 0.269 174 D C 1.187 177.539 176.300 0.086 0.000 1.232 174 D CA -0.168 53.876 54.000 0.073 0.000 1.059 174 D CB 0.458 41.298 40.800 0.067 0.000 1.104 174 D HN 0.377 nan 8.370 nan 0.000 0.566 175 N N -0.128 118.607 118.700 0.060 0.000 2.166 175 N HA -0.116 4.620 4.740 -0.007 0.000 0.186 175 N C -0.438 175.120 175.510 0.079 0.000 1.019 175 N CA 1.241 54.330 53.050 0.065 0.000 0.856 175 N CB 0.198 38.708 38.487 0.040 0.000 0.993 175 N HN 0.214 nan 8.380 nan 0.000 0.426 176 K N 0.144 120.579 120.400 0.058 0.000 2.358 176 K HA 0.397 4.713 4.320 -0.007 0.000 0.260 176 K C -0.693 176.034 176.600 0.213 0.000 0.956 176 K CA -0.610 55.728 56.287 0.085 0.000 0.834 176 K CB 2.047 34.397 32.500 -0.250 0.000 1.102 176 K HN 0.149 nan 8.250 nan 0.000 0.431 177 I N -1.216 119.558 120.570 0.340 0.000 2.785 177 I HA 0.644 4.809 4.170 -0.007 0.000 0.302 177 I C -0.953 175.338 176.117 0.290 0.000 1.069 177 I CA -1.197 60.282 61.300 0.298 0.000 1.045 177 I CB 2.046 40.176 38.000 0.216 0.000 1.236 177 I HN 0.135 nan 8.210 nan 0.000 0.429 178 V N 4.830 124.893 119.914 0.249 0.000 2.487 178 V HA 0.509 4.624 4.120 -0.007 0.000 0.298 178 V C -0.343 175.958 176.094 0.346 0.000 1.028 178 V CA -0.601 61.790 62.300 0.153 0.000 0.860 178 V CB 1.901 33.642 31.823 -0.137 0.000 0.991 178 V HN 0.594 nan 8.190 nan 0.000 0.427 179 V N 5.317 125.425 119.914 0.324 0.000 2.448 179 V HA 0.448 4.564 4.120 -0.007 0.000 0.295 179 V C -1.140 175.188 176.094 0.389 0.000 1.025 179 V CA -0.748 61.771 62.300 0.366 0.000 0.859 179 V CB 1.566 33.584 31.823 0.325 0.000 0.988 179 V HN 0.792 nan 8.190 nan 0.000 0.431 180 Y N 5.525 126.037 120.300 0.353 0.000 2.363 180 Y HA 0.524 5.069 4.550 -0.008 0.000 0.325 180 Y C 0.586 176.596 175.900 0.182 0.000 0.984 180 Y CA -0.929 57.355 58.100 0.308 0.000 1.248 180 Y CB 0.648 39.462 38.460 0.590 0.000 1.116 180 Y HN 0.793 nan 8.280 nan 0.000 0.470 181 K N 2.501 122.648 120.400 -0.422 0.000 2.554 181 K HA -0.295 4.021 4.320 -0.007 0.000 0.167 181 K C 1.014 177.539 176.600 -0.125 0.000 0.814 181 K CA 1.902 57.970 56.287 -0.364 0.000 0.416 181 K CB -1.572 30.602 32.500 -0.543 0.000 0.752 181 K HN 0.825 nan 8.250 nan 0.000 0.770 182 G N 1.578 110.332 108.800 -0.077 0.000 3.284 182 G HA2 0.110 4.065 3.960 -0.007 0.000 0.236 182 G HA3 0.110 4.065 3.960 -0.007 0.000 0.236 182 G C -0.466 174.454 174.900 0.034 0.000 1.158 182 G CA 0.034 45.129 45.100 -0.010 0.000 0.774 182 G HN 0.330 nan 8.290 nan 0.000 0.545 183 D N 0.369 120.826 120.400 0.094 0.000 2.362 183 D HA 0.457 5.093 4.640 -0.007 0.000 0.247 183 D C -0.807 175.572 176.300 0.133 0.000 1.050 183 D CA -0.155 53.901 54.000 0.093 0.000 0.839 183 D CB 2.992 43.906 40.800 0.190 0.000 1.283 183 D HN -0.165 nan 8.370 nan 0.000 0.477 184 V N 2.494 122.392 119.914 -0.026 0.000 2.555 184 V HA 0.424 4.540 4.120 -0.007 0.000 0.302 184 V C -1.036 175.000 176.094 -0.096 0.000 1.038 184 V CA -0.690 61.672 62.300 0.103 0.000 0.887 184 V CB 1.318 33.270 31.823 0.215 0.000 0.991 184 V HN 0.440 nan 8.190 nan 0.000 0.434 185 Y N 1.624 122.084 120.300 0.266 0.000 2.442 185 Y HA 0.466 5.011 4.550 -0.009 0.000 0.344 185 Y C 0.296 176.317 175.900 0.202 0.000 0.976 185 Y CA -0.992 57.249 58.100 0.235 0.000 1.040 185 Y CB 1.773 40.414 38.460 0.303 0.000 1.228 185 Y HN 0.488 nan 8.280 nan 0.000 0.451 186 N N 3.954 122.833 118.700 0.299 0.000 2.401 186 N HA 0.286 5.021 4.740 -0.007 0.000 0.255 186 N C -1.046 174.580 175.510 0.193 0.000 1.110 186 N CA 0.159 53.340 53.050 0.218 0.000 0.949 186 N CB 0.648 39.224 38.487 0.149 0.000 1.110 186 N HN 0.666 nan 8.380 nan 0.000 0.490 187 M N 1.463 121.164 119.600 0.168 0.000 2.271 187 M HA 0.122 4.598 4.480 -0.007 0.000 0.285 187 M C -1.285 175.049 176.300 0.057 0.000 1.059 187 M CA -0.732 54.629 55.300 0.101 0.000 0.940 187 M CB 1.780 34.393 32.600 0.021 0.000 1.636 187 M HN 0.160 nan 8.290 nan 0.000 0.460 188 D N 5.102 125.500 120.400 -0.002 0.000 2.688 188 D HA 0.139 4.775 4.640 -0.007 0.000 0.228 188 D C -0.688 175.571 176.300 -0.069 0.000 1.116 188 D CA 0.036 53.978 54.000 -0.097 0.000 1.023 188 D CB -0.484 40.289 40.800 -0.044 0.000 1.100 188 D HN 0.368 nan 8.370 nan 0.000 0.487 189 Y N 0.624 120.948 120.300 0.040 0.000 2.683 189 Y HA 0.336 4.881 4.550 -0.008 0.000 0.340 189 Y C -2.086 173.938 175.900 0.207 0.000 1.245 189 Y CA -2.365 55.805 58.100 0.117 0.000 1.485 189 Y CB -0.911 37.644 38.460 0.157 0.000 1.328 189 Y HN 0.132 nan 8.280 nan 0.000 0.603 190 P HA 0.171 nan 4.420 nan 0.000 0.271 190 P C -2.614 174.907 177.300 0.369 0.000 1.216 190 P CA -1.187 62.081 63.100 0.281 0.000 0.776 190 P CB 0.650 32.473 31.700 0.204 0.000 0.881 191 P HA 0.120 nan 4.420 nan 0.000 0.271 191 P C -0.208 177.135 177.300 0.071 0.000 1.244 191 P CA -0.229 63.017 63.100 0.243 0.000 0.793 191 P CB 0.228 31.998 31.700 0.117 0.000 0.984 192 F N 0.968 120.888 119.950 -0.050 0.000 2.578 192 F HA 0.315 4.837 4.527 -0.007 0.000 0.381 192 F C 1.508 177.043 175.800 -0.442 0.000 1.069 192 F CA 1.753 59.556 58.000 -0.328 0.000 1.231 192 F CB -0.411 38.498 39.000 -0.152 0.000 1.086 192 F HN 0.633 nan 8.300 nan 0.000 0.564 193 G N 3.575 111.621 108.800 -1.257 0.000 2.141 193 G HA2 -0.172 3.783 3.960 -0.007 0.000 0.242 193 G HA3 -0.172 3.783 3.960 -0.007 0.000 0.242 193 G C 0.309 174.632 174.900 -0.962 0.000 0.982 193 G CA 0.155 44.376 45.100 -1.464 0.000 0.662 193 G HN 1.485 nan 8.290 nan 0.000 0.527 194 A N -0.413 122.010 122.820 -0.661 0.000 2.585 194 A HA 0.725 5.041 4.320 -0.007 0.000 0.266 194 A C 1.324 178.866 177.584 -0.070 0.000 1.178 194 A CA 1.260 53.163 52.037 -0.224 0.000 0.966 194 A CB 0.221 19.158 19.000 -0.105 0.000 1.170 194 A HN 1.797 nan 8.150 nan 0.000 0.558 195 G N 0.356 109.125 108.800 -0.052 0.000 2.432 195 G HA2 0.409 4.364 3.960 -0.007 0.000 0.239 195 G HA3 0.409 4.364 3.960 -0.007 0.000 0.239 195 G C -0.001 174.988 174.900 0.147 0.000 1.291 195 G CA -0.254 44.912 45.100 0.111 0.000 0.863 195 G HN 0.428 nan 8.290 nan 0.000 0.560 196 R N 2.267 122.828 120.500 0.102 0.000 2.598 196 R HA 0.304 4.639 4.340 -0.007 0.000 0.279 196 R C -2.455 173.871 176.300 0.043 0.000 0.984 196 R CA -1.632 54.510 56.100 0.070 0.000 0.999 196 R CB 1.638 31.982 30.300 0.074 0.000 1.114 196 R HN 0.315 nan 8.270 nan 0.000 0.493 197 P HA 0.016 nan 4.420 nan 0.000 0.268 197 P C 0.392 177.698 177.300 0.010 0.000 1.205 197 P CA 0.516 63.610 63.100 -0.010 0.000 0.771 197 P CB 0.615 32.295 31.700 -0.033 0.000 0.858 198 G N 0.630 109.452 108.800 0.037 0.000 2.166 198 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.260 198 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.260 198 G C 0.066 174.976 174.900 0.017 0.000 0.986 198 G CA -0.003 45.100 45.100 0.005 0.000 0.683 198 G HN 0.547 nan 8.290 nan 0.000 0.527 199 Q N -1.495 118.381 119.800 0.127 0.000 2.496 199 Q HA 0.544 4.880 4.340 -0.007 0.000 0.286 199 Q C -0.235 175.944 176.000 0.298 0.000 1.103 199 Q CA -1.244 54.707 55.803 0.248 0.000 0.813 199 Q CB 1.206 30.066 28.738 0.202 0.000 1.444 199 Q HN 0.289 nan 8.270 nan 0.000 0.443 200 F N 1.010 121.092 119.950 0.220 0.000 2.569 200 F HA 0.231 4.754 4.527 -0.008 0.000 0.395 200 F C 1.189 177.064 175.800 0.125 0.000 1.028 200 F CA 2.052 60.137 58.000 0.141 0.000 1.158 200 F CB -0.026 38.960 39.000 -0.023 0.000 1.023 200 F HN 0.791 nan 8.300 nan 0.000 0.547 201 G N 4.026 112.686 108.800 -0.234 0.000 2.148 201 G HA2 -0.312 3.644 3.960 -0.007 0.000 0.203 201 G HA3 -0.312 3.644 3.960 -0.007 0.000 0.203 201 G C 0.704 175.568 174.900 -0.059 0.000 0.993 201 G CA 0.244 45.244 45.100 -0.165 0.000 0.661 201 G HN 0.776 nan 8.290 nan 0.000 0.518 202 D N -0.151 120.247 120.400 -0.004 0.000 2.221 202 D HA 0.002 4.637 4.640 -0.007 0.000 0.204 202 D C 1.164 177.390 176.300 -0.124 0.000 0.982 202 D CA 1.276 55.264 54.000 -0.021 0.000 0.857 202 D CB 0.445 41.272 40.800 0.044 0.000 0.934 202 D HN 0.744 nan 8.370 nan 0.000 0.475 203 I N -0.453 120.065 120.570 -0.087 0.000 2.466 203 I HA 0.270 4.436 4.170 -0.007 0.000 0.289 203 I C -1.515 174.518 176.117 -0.139 0.000 1.026 203 I CA -0.637 60.593 61.300 -0.117 0.000 1.078 203 I CB 1.606 39.594 38.000 -0.021 0.000 1.249 203 I HN -0.227 nan 8.210 nan 0.000 0.429 204 Q N 5.045 124.743 119.800 -0.170 0.000 2.304 204 Q HA 0.442 4.778 4.340 -0.007 0.000 0.270 204 Q C -1.336 174.690 176.000 0.043 0.000 1.035 204 Q CA -0.651 54.993 55.803 -0.265 0.000 0.781 204 Q CB 2.367 30.568 28.738 -0.894 0.000 1.261 204 Q HN 0.587 nan 8.270 nan 0.000 0.444 205 S N 1.760 117.598 115.700 0.230 0.000 2.596 205 S HA 0.300 4.765 4.470 -0.007 0.000 0.318 205 S C 0.723 175.506 174.600 0.305 0.000 1.097 205 S CA -0.539 57.828 58.200 0.277 0.000 1.080 205 S CB 0.650 63.906 63.200 0.093 0.000 0.991 205 S HN 0.634 nan 8.310 nan 0.000 0.471 206 R N 1.742 122.365 120.500 0.205 0.000 2.103 206 R HA -0.064 4.271 4.340 -0.007 0.000 0.242 206 R C 0.951 177.249 176.300 -0.002 0.000 1.142 206 R CA 1.579 57.669 56.100 -0.017 0.000 0.960 206 R CB -0.756 29.373 30.300 -0.285 0.000 0.858 206 R HN 0.813 nan 8.270 nan 0.000 0.439 207 T N -3.685 110.860 114.554 -0.016 0.000 2.896 207 T HA 0.366 4.711 4.350 -0.007 0.000 0.297 207 T C -2.501 172.155 174.700 -0.073 0.000 1.108 207 T CA -1.917 60.155 62.100 -0.046 0.000 1.004 207 T CB 2.813 71.653 68.868 -0.048 0.000 1.159 207 T HN -0.235 nan 8.240 nan 0.000 0.499 208 P HA 0.103 nan 4.420 nan 0.000 0.226 208 P C 0.730 177.944 177.300 -0.143 0.000 1.153 208 P CA 0.691 63.661 63.100 -0.217 0.000 0.777 208 P CB 0.111 31.578 31.700 -0.388 0.000 0.794 209 E N -1.002 119.141 120.200 -0.096 0.000 2.400 209 E HA 0.044 4.389 4.350 -0.007 0.000 0.195 209 E C 0.689 177.262 176.600 -0.044 0.000 1.012 209 E CA 0.031 56.391 56.400 -0.065 0.000 0.875 209 E CB -0.442 29.226 29.700 -0.053 0.000 0.859 209 E HN 0.007 nan 8.360 nan 0.000 0.498 210 S N 1.062 116.739 115.700 -0.038 0.000 2.593 210 S HA -0.082 4.384 4.470 -0.007 0.000 0.300 210 S C 1.123 175.719 174.600 -0.007 0.000 1.267 210 S CA -0.043 58.146 58.200 -0.018 0.000 1.065 210 S CB 0.352 63.550 63.200 -0.004 0.000 0.807 210 S HN 0.008 nan 8.310 nan 0.000 0.499 211 K N 3.153 123.550 120.400 -0.005 0.000 2.044 211 K HA 0.032 4.347 4.320 -0.007 0.000 0.204 211 K C 0.386 176.995 176.600 0.014 0.000 1.049 211 K CA 0.741 57.028 56.287 -0.000 0.000 0.945 211 K CB -0.418 32.077 32.500 -0.009 0.000 0.724 211 K HN 0.722 nan 8.250 nan 0.000 0.440 212 D N 0.867 121.280 120.400 0.023 0.000 2.210 212 D HA 0.208 4.843 4.640 -0.007 0.000 0.249 212 D C -0.790 175.568 176.300 0.097 0.000 1.078 212 D CA -0.485 53.542 54.000 0.045 0.000 0.875 212 D CB 1.134 41.958 40.800 0.040 0.000 1.175 212 D HN -0.105 nan 8.370 nan 0.000 0.440 213 V N 1.569 121.544 119.914 0.103 0.000 3.001 213 V HA 0.577 4.693 4.120 -0.007 0.000 0.314 213 V C -1.034 175.128 176.094 0.113 0.000 1.099 213 V CA -1.134 61.249 62.300 0.137 0.000 0.989 213 V CB 1.315 33.176 31.823 0.064 0.000 1.040 213 V HN 0.550 nan 8.190 nan 0.000 0.434 214 Y N 2.228 122.471 120.300 -0.096 0.000 2.308 214 Y HA 0.804 5.350 4.550 -0.008 0.000 0.329 214 Y C 0.001 175.759 175.900 -0.235 0.000 1.111 214 Y CA -0.084 57.864 58.100 -0.254 0.000 1.179 214 Y CB 1.164 39.217 38.460 -0.678 0.000 1.201 214 Y HN 1.216 nan 8.280 nan 0.000 0.483 215 A N 5.105 127.343 122.820 -0.971 0.000 2.427 215 A HA 0.514 4.830 4.320 -0.007 0.000 0.298 215 A C -1.704 175.355 177.584 -0.874 0.000 1.036 215 A CA -0.801 50.766 52.037 -0.784 0.000 0.701 215 A CB 1.067 19.825 19.000 -0.403 0.000 1.250 215 A HN 0.731 nan 8.150 nan 0.000 0.412 216 N N 1.417 119.718 118.700 -0.667 0.000 2.707 216 N HA 0.236 4.972 4.740 -0.007 0.000 0.249 216 N C 0.211 175.561 175.510 -0.267 0.000 1.299 216 N CA 0.358 53.169 53.050 -0.398 0.000 0.769 216 N CB 1.144 39.471 38.487 -0.266 0.000 1.236 216 N HN 0.630 nan 8.380 nan 0.000 0.524 217 T N -1.410 112.967 114.554 -0.296 0.000 3.044 217 T HA 0.158 4.504 4.350 -0.007 0.000 0.260 217 T C 0.468 175.068 174.700 -0.167 0.000 1.019 217 T CA -0.026 61.900 62.100 -0.291 0.000 0.921 217 T CB -0.146 68.350 68.868 -0.621 0.000 1.053 217 T HN 0.426 nan 8.240 nan 0.000 0.533 218 Q N 0.093 119.815 119.800 -0.130 0.000 2.478 218 Q HA -0.145 4.191 4.340 -0.007 0.000 0.286 218 Q C -0.671 175.298 176.000 -0.052 0.000 1.299 218 Q CA -0.091 55.668 55.803 -0.073 0.000 0.826 218 Q CB -1.622 27.091 28.738 -0.042 0.000 1.199 218 Q HN 0.642 nan 8.270 nan 0.000 0.451 219 L N 0.541 121.713 121.223 -0.084 0.000 2.500 219 L HA 0.259 4.595 4.340 -0.007 0.000 0.272 219 L C -0.660 176.193 176.870 -0.027 0.000 1.149 219 L CA 0.502 55.310 54.840 -0.053 0.000 0.897 219 L CB 1.115 43.094 42.059 -0.134 0.000 1.178 219 L HN 0.013 nan 8.230 nan 0.000 0.473 220 V N 6.801 126.735 119.914 0.034 0.000 2.525 220 V HA 0.357 4.472 4.120 -0.007 0.000 0.299 220 V C 0.031 176.178 176.094 0.089 0.000 1.034 220 V CA -0.739 61.583 62.300 0.037 0.000 0.863 220 V CB 1.563 33.405 31.823 0.031 0.000 0.999 220 V HN 0.579 nan 8.190 nan 0.000 0.423 221 L N 4.687 125.959 121.223 0.083 0.000 2.349 221 L HA 0.463 4.798 4.340 -0.007 0.000 0.275 221 L C 0.285 177.273 176.870 0.197 0.000 1.115 221 L CA -0.006 54.922 54.840 0.147 0.000 0.820 221 L CB 0.774 42.917 42.059 0.141 0.000 1.135 221 L HN 0.651 nan 8.230 nan 0.000 0.445 222 Q N 2.148 122.012 119.800 0.107 0.000 2.297 222 Q HA 0.431 4.767 4.340 -0.007 0.000 0.268 222 Q C -0.570 175.189 176.000 -0.402 0.000 1.045 222 Q CA -1.009 54.778 55.803 -0.027 0.000 0.861 222 Q CB 2.203 30.901 28.738 -0.066 0.000 1.344 222 Q HN 0.407 nan 8.270 nan 0.000 0.452 223 R N 2.481 122.642 120.500 -0.565 0.000 2.449 223 R HA 0.133 4.469 4.340 -0.007 0.000 0.296 223 R C -2.117 173.817 176.300 -0.610 0.000 1.047 223 R CA -1.076 54.392 56.100 -1.053 0.000 1.018 223 R CB 0.266 30.293 30.300 -0.455 0.000 0.962 223 R HN 0.370 nan 8.270 nan 0.000 0.428 224 P HA 0.037 nan 4.420 nan 0.000 0.272 224 P C -0.910 176.403 177.300 0.021 0.000 1.230 224 P CA -0.250 62.712 63.100 -0.231 0.000 0.788 224 P CB 0.728 32.338 31.700 -0.151 0.000 0.949 225 A N 2.018 125.016 122.820 0.297 0.000 2.466 225 A HA 0.407 4.722 4.320 -0.007 0.000 0.238 225 A C 0.719 178.354 177.584 0.084 0.000 1.074 225 A CA 0.026 52.139 52.037 0.126 0.000 0.774 225 A CB -0.632 18.396 19.000 0.047 0.000 1.015 225 A HN 0.663 nan 8.150 nan 0.000 0.498 226 A N 1.101 123.959 122.820 0.063 0.000 2.561 226 A HA 0.453 4.768 4.320 -0.007 0.000 0.251 226 A C 1.627 179.295 177.584 0.140 0.000 1.062 226 A CA 0.781 52.875 52.037 0.096 0.000 0.761 226 A CB -1.149 17.898 19.000 0.079 0.000 0.986 226 A HN 2.770 nan 8.150 nan 0.000 0.510 227 G N 2.789 111.720 108.800 0.219 0.000 2.225 227 G HA2 -0.190 3.766 3.960 -0.007 0.000 0.267 227 G HA3 -0.190 3.766 3.960 -0.007 0.000 0.267 227 G C 0.283 175.320 174.900 0.229 0.000 1.024 227 G CA 0.750 46.059 45.100 0.349 0.000 0.784 227 G HN 1.298 nan 8.290 nan 0.000 0.507 228 T N -0.271 114.358 114.554 0.126 0.000 2.824 228 T HA 0.532 4.878 4.350 -0.007 0.000 0.282 228 T C 0.108 174.881 174.700 0.122 0.000 0.993 228 T CA -0.523 61.614 62.100 0.062 0.000 0.967 228 T CB 2.533 71.347 68.868 -0.089 0.000 0.960 228 T HN 0.452 nan 8.240 nan 0.000 0.441 229 V N 5.731 125.693 119.914 0.079 0.000 2.348 229 V HA 0.537 4.652 4.120 -0.007 0.000 0.270 229 V C -0.025 176.173 176.094 0.175 0.000 1.037 229 V CA -0.406 61.941 62.300 0.079 0.000 0.872 229 V CB -0.731 31.070 31.823 -0.037 0.000 1.002 229 V HN 1.128 nan 8.190 nan 0.000 0.464 230 H N 1.501 120.565 119.070 -0.011 0.000 2.935 230 H HA 0.692 5.244 4.556 -0.008 0.000 0.297 230 H C -1.897 173.442 175.328 0.018 0.000 1.423 230 H CA -1.266 54.786 56.048 0.007 0.000 1.161 230 H CB 1.839 31.605 29.762 0.007 0.000 1.841 230 H HN 0.098 nan 8.280 nan 0.000 0.506 231 V N 2.568 122.413 119.914 -0.115 0.000 2.235 231 V HA 0.314 4.430 4.120 -0.007 0.000 0.266 231 V C -2.272 173.765 176.094 -0.095 0.000 1.055 231 V CA -1.218 61.007 62.300 -0.125 0.000 0.844 231 V CB 0.127 31.951 31.823 0.002 0.000 1.097 231 V HN 0.604 nan 8.190 nan 0.000 0.453 232 P HA 0.395 nan 4.420 nan 0.000 0.275 232 P C -1.176 176.154 177.300 0.049 0.000 1.228 232 P CA 0.063 63.064 63.100 -0.166 0.000 0.786 232 P CB 0.889 32.420 31.700 -0.283 0.000 0.927 233 Y N -1.699 118.559 120.300 -0.070 0.000 2.656 233 Y HA 0.628 5.173 4.550 -0.007 0.000 0.334 233 Y C -1.167 174.720 175.900 -0.021 0.000 1.179 233 Y CA -1.228 56.848 58.100 -0.040 0.000 1.050 233 Y CB 0.715 39.154 38.460 -0.035 0.000 1.308 233 Y HN 0.430 nan 8.280 nan 0.000 0.456 234 S N 1.904 117.643 115.700 0.065 0.000 2.473 234 S HA 0.727 5.192 4.470 -0.007 0.000 0.307 234 S C -1.129 173.542 174.600 0.117 0.000 1.094 234 S CA -0.619 57.582 58.200 0.003 0.000 1.070 234 S CB 2.015 65.213 63.200 -0.002 0.000 1.019 234 S HN 0.907 nan 8.310 nan 0.000 0.480 235 Q N 1.088 120.948 119.800 0.099 0.000 2.386 235 Q HA 0.586 4.922 4.340 -0.007 0.000 0.274 235 Q C -1.401 174.658 176.000 0.097 0.000 1.011 235 Q CA -0.842 55.038 55.803 0.129 0.000 0.867 235 Q CB 2.149 31.053 28.738 0.277 0.000 1.409 235 Q HN 1.080 nan 8.270 nan 0.000 0.395 236 A N 4.110 126.968 122.820 0.063 0.000 2.450 236 A HA 0.500 4.815 4.320 -0.007 0.000 0.255 236 A C -2.336 175.347 177.584 0.165 0.000 1.096 236 A CA -0.826 51.247 52.037 0.061 0.000 0.778 236 A CB -0.224 18.785 19.000 0.016 0.000 1.031 236 A HN 0.437 nan 8.150 nan 0.000 0.494 237 P HA 0.048 nan 4.420 nan 0.000 0.269 237 P C 0.265 177.684 177.300 0.199 0.000 1.217 237 P CA -0.176 63.012 63.100 0.147 0.000 0.783 237 P CB 0.413 32.149 31.700 0.059 0.000 0.898 238 S N 0.880 116.630 115.700 0.082 0.000 2.885 238 S HA 0.003 4.468 4.470 -0.007 0.000 0.334 238 S C 1.856 176.586 174.600 0.216 0.000 1.224 238 S CA 0.408 58.646 58.200 0.063 0.000 1.080 238 S CB -0.866 62.253 63.200 -0.135 0.000 0.801 238 S HN 0.612 nan 8.310 nan 0.000 0.510 239 G N 4.577 113.548 108.800 0.285 0.000 2.422 239 G HA2 -0.147 3.808 3.960 -0.007 0.000 0.218 239 G HA3 -0.147 3.808 3.960 -0.007 0.000 0.218 239 G C 0.967 176.105 174.900 0.395 0.000 1.140 239 G CA 0.612 45.901 45.100 0.314 0.000 0.775 239 G HN 0.778 nan 8.290 nan 0.000 0.545 240 F N 1.377 121.437 119.950 0.182 0.000 2.146 240 F HA 0.140 4.663 4.527 -0.006 0.000 0.298 240 F C 2.581 178.517 175.800 0.226 0.000 1.096 240 F CA 1.461 59.584 58.000 0.205 0.000 1.275 240 F CB -0.060 38.998 39.000 0.097 0.000 1.008 240 F HN 0.001 nan 8.300 nan 0.000 0.480 241 K N -1.069 119.389 120.400 0.097 0.000 2.097 241 K HA -0.236 4.079 4.320 -0.007 0.000 0.206 241 K C 2.043 178.636 176.600 -0.012 0.000 1.049 241 K CA 1.723 57.987 56.287 -0.038 0.000 0.933 241 K CB -0.631 31.894 32.500 0.042 0.000 0.717 241 K HN 0.369 nan 8.250 nan 0.000 0.442 242 Y N -0.109 120.195 120.300 0.006 0.000 2.163 242 Y HA -0.250 4.296 4.550 -0.007 0.000 0.288 242 Y C 2.122 178.030 175.900 0.013 0.000 1.136 242 Y CA 1.386 59.499 58.100 0.022 0.000 1.147 242 Y CB -0.401 38.110 38.460 0.086 0.000 0.987 242 Y HN 0.192 nan 8.280 nan 0.000 0.509 243 W N 0.733 121.992 121.300 -0.067 0.000 2.363 243 W HA -0.208 4.449 4.660 -0.004 0.000 0.296 243 W C 1.766 178.070 176.519 -0.359 0.000 1.212 243 W CA 2.010 59.260 57.345 -0.160 0.000 1.260 243 W CB -0.554 28.983 29.460 0.128 0.000 1.131 243 W HN 0.089 nan 8.180 nan 0.000 0.530 244 L N 1.178 122.036 121.223 -0.608 0.000 2.129 244 L HA -0.269 4.066 4.340 -0.007 0.000 0.212 244 L C 2.568 179.031 176.870 -0.679 0.000 1.087 244 L CA 2.255 56.578 54.840 -0.862 0.000 0.757 244 L CB -0.866 40.757 42.059 -0.727 0.000 0.896 244 L HN 0.160 nan 8.230 nan 0.000 0.434 245 K N -1.531 118.560 120.400 -0.516 0.000 2.334 245 K HA 0.006 4.322 4.320 -0.007 0.000 0.195 245 K C 1.310 177.640 176.600 -0.450 0.000 1.045 245 K CA 0.374 56.417 56.287 -0.407 0.000 1.004 245 K CB 0.227 32.557 32.500 -0.284 0.000 0.837 245 K HN 0.110 nan 8.250 nan 0.000 0.510 246 E N 1.695 121.546 120.200 -0.582 0.000 2.476 246 E HA 0.003 4.348 4.350 -0.007 0.000 0.199 246 E C 1.712 178.032 176.600 -0.467 0.000 1.021 246 E CA 0.114 56.209 56.400 -0.507 0.000 0.907 246 E CB 0.383 29.707 29.700 -0.627 0.000 0.974 246 E HN 0.459 nan 8.360 nan 0.000 0.489 247 R N 1.096 121.131 120.500 -0.774 0.000 2.127 247 R HA -0.060 4.275 4.340 -0.007 0.000 0.238 247 R C 1.228 177.331 176.300 -0.330 0.000 1.134 247 R CA 1.124 56.703 56.100 -0.868 0.000 0.975 247 R CB -0.681 28.531 30.300 -1.813 0.000 0.865 247 R HN 0.024 nan 8.270 nan 0.000 0.447 248 G N 0.685 109.346 108.800 -0.233 0.000 2.642 248 G HA2 -0.144 3.811 3.960 -0.007 0.000 0.231 248 G HA3 -0.144 3.811 3.960 -0.007 0.000 0.231 248 G C -0.366 174.569 174.900 0.058 0.000 1.338 248 G CA -0.150 44.910 45.100 -0.067 0.000 0.883 248 G HN 0.707 nan 8.290 nan 0.000 0.570 249 A N -0.043 122.806 122.820 0.049 0.000 2.440 249 A HA 0.718 5.033 4.320 -0.007 0.000 0.251 249 A C 1.167 178.824 177.584 0.123 0.000 1.089 249 A CA 1.178 53.236 52.037 0.034 0.000 0.779 249 A CB 0.103 19.085 19.000 -0.032 0.000 1.022 249 A HN 2.450 nan 8.150 nan 0.000 0.492 250 S N 2.003 117.719 115.700 0.028 0.000 2.634 250 S HA 0.308 4.774 4.470 -0.007 0.000 0.261 250 S C 1.100 175.631 174.600 -0.115 0.000 1.271 250 S CA -0.310 57.665 58.200 -0.374 0.000 0.985 250 S CB 0.188 63.076 63.200 -0.520 0.000 0.968 250 S HN 0.567 nan 8.310 nan 0.000 0.568 251 L N 0.330 121.440 121.223 -0.189 0.000 2.127 251 L HA -0.168 4.168 4.340 -0.007 0.000 0.211 251 L C 2.997 179.806 176.870 -0.102 0.000 1.089 251 L CA 1.675 56.457 54.840 -0.097 0.000 0.757 251 L CB -0.656 41.342 42.059 -0.101 0.000 0.899 251 L HN 0.833 nan 8.230 nan 0.000 0.434 252 Q N -0.554 119.152 119.800 -0.157 0.000 2.234 252 Q HA -0.226 4.110 4.340 -0.007 0.000 0.206 252 Q C 1.874 177.650 176.000 -0.373 0.000 0.980 252 Q CA 1.755 57.392 55.803 -0.278 0.000 0.869 252 Q CB -0.045 28.465 28.738 -0.380 0.000 0.912 252 Q HN 0.571 nan 8.270 nan 0.000 0.436 253 H N -2.111 116.932 119.070 -0.046 0.000 2.557 253 H HA 0.170 4.723 4.556 -0.006 0.000 0.281 253 H C 1.674 176.986 175.328 -0.026 0.000 0.990 253 H CA 1.447 57.476 56.048 -0.031 0.000 1.278 253 H CB 0.280 30.024 29.762 -0.030 0.000 1.451 253 H HN 0.504 nan 8.280 nan 0.000 0.516 254 T N -1.312 113.290 114.554 0.081 0.000 3.037 254 T HA 0.349 4.695 4.350 -0.007 0.000 0.252 254 T C 1.218 175.934 174.700 0.026 0.000 1.073 254 T CA 0.184 62.313 62.100 0.048 0.000 1.091 254 T CB -0.112 68.788 68.868 0.054 0.000 0.935 254 T HN 0.251 nan 8.240 nan 0.000 0.488 255 A N 3.617 126.448 122.820 0.018 0.000 2.511 255 A HA 0.531 4.847 4.320 -0.007 0.000 0.242 255 A C -1.959 175.661 177.584 0.059 0.000 1.069 255 A CA -1.057 51.017 52.037 0.061 0.000 0.763 255 A CB -0.356 18.666 19.000 0.036 0.000 1.001 255 A HN 0.373 nan 8.150 nan 0.000 0.498 256 P HA 0.401 nan 4.420 nan 0.000 0.275 256 P C -0.042 177.153 177.300 -0.174 0.000 1.270 256 P CA -0.360 62.595 63.100 -0.242 0.000 0.791 256 P CB -0.045 31.314 31.700 -0.569 0.000 1.089 257 F N -2.452 117.388 119.950 -0.183 0.000 3.069 257 F HA -0.201 4.323 4.527 -0.006 0.000 0.285 257 F C 1.309 177.070 175.800 -0.066 0.000 0.827 257 F CA 0.785 58.681 58.000 -0.173 0.000 1.108 257 F CB -2.654 36.159 39.000 -0.311 0.000 1.252 257 F HN 0.626 nan 8.300 nan 0.000 0.483 258 G N -0.707 108.126 108.800 0.055 0.000 2.249 258 G HA2 -0.341 3.615 3.960 -0.007 0.000 0.273 258 G HA3 -0.341 3.615 3.960 -0.007 0.000 0.273 258 G C 0.260 175.194 174.900 0.056 0.000 1.036 258 G CA -0.210 44.914 45.100 0.040 0.000 0.824 258 G HN 0.693 nan 8.290 nan 0.000 0.504 259 c N 0.987 119.640 118.600 0.090 0.000 2.611 259 c HA 0.371 4.936 4.570 -0.007 0.000 0.416 259 c C 0.750 174.842 174.090 0.004 0.000 1.366 259 c CA -0.340 56.034 56.329 0.076 0.000 1.761 259 c CB 0.515 43.089 42.510 0.106 0.000 2.619 259 c HN 0.564 nan 8.230 nan 0.000 0.606 260 Q N 3.280 123.080 119.800 0.000 0.000 2.271 260 Q HA 0.545 4.880 4.340 -0.007 0.000 0.258 260 Q C -0.469 175.521 176.000 -0.018 0.000 0.936 260 Q CA -0.295 55.492 55.803 -0.027 0.000 0.909 260 Q CB 1.692 30.422 28.738 -0.013 0.000 1.253 260 Q HN 0.542 nan 8.270 nan 0.000 0.440 261 I N 1.562 122.110 120.570 -0.037 0.000 2.378 261 I HA 0.609 4.775 4.170 -0.007 0.000 0.291 261 I C -0.139 175.991 176.117 0.022 0.000 0.992 261 I CA -0.694 60.614 61.300 0.013 0.000 1.154 261 I CB 1.070 39.070 38.000 -0.000 0.000 1.315 261 I HN 0.539 nan 8.210 nan 0.000 0.448 262 A N 4.937 127.790 122.820 0.055 0.000 2.384 262 A HA 0.929 5.245 4.320 -0.007 0.000 0.312 262 A C -0.030 177.571 177.584 0.028 0.000 1.113 262 A CA -0.424 51.630 52.037 0.029 0.000 0.779 262 A CB 1.698 20.709 19.000 0.019 0.000 1.307 262 A HN 0.737 nan 8.150 nan 0.000 0.436 263 T N -1.645 112.913 114.554 0.006 0.000 2.926 263 T HA 0.566 4.912 4.350 -0.007 0.000 0.289 263 T C -0.025 174.663 174.700 -0.019 0.000 1.054 263 T CA -0.357 61.737 62.100 -0.010 0.000 1.015 263 T CB 1.101 69.968 68.868 -0.001 0.000 1.167 263 T HN 1.484 nan 8.240 nan 0.000 0.526 264 N N 1.891 120.573 118.700 -0.030 0.000 2.681 264 N HA -0.097 4.638 4.740 -0.007 0.000 0.259 264 N C -2.426 173.068 175.510 -0.027 0.000 1.066 264 N CA 0.312 53.348 53.050 -0.023 0.000 0.717 264 N CB -0.990 37.495 38.487 -0.004 0.000 0.885 264 N HN 0.788 nan 8.380 nan 0.000 0.547 265 P HA 0.317 nan 4.420 nan 0.000 0.281 265 P C -0.372 176.869 177.300 -0.098 0.000 1.264 265 P CA -0.663 62.387 63.100 -0.084 0.000 0.824 265 P CB 0.860 32.508 31.700 -0.086 0.000 1.092 266 V N 2.912 122.722 119.914 -0.174 0.000 2.493 266 V HA 0.122 4.237 4.120 -0.007 0.000 0.292 266 V C 1.070 177.055 176.094 -0.182 0.000 1.016 266 V CA 0.459 62.639 62.300 -0.200 0.000 1.097 266 V CB -0.990 30.617 31.823 -0.360 0.000 0.947 266 V HN 0.719 nan 8.190 nan 0.000 0.479 267 R N 3.999 124.501 120.500 0.004 0.000 2.680 267 R HA 0.812 5.147 4.340 -0.007 0.000 0.269 267 R C -1.195 175.294 176.300 0.315 0.000 1.026 267 R CA -0.872 55.306 56.100 0.130 0.000 0.889 267 R CB 1.974 32.305 30.300 0.052 0.000 1.241 267 R HN 0.562 nan 8.270 nan 0.000 0.463 268 A N 2.186 125.212 122.820 0.343 0.000 2.260 268 A HA 0.568 4.883 4.320 -0.007 0.000 0.314 268 A C -0.445 177.198 177.584 0.099 0.000 1.257 268 A CA -0.684 51.444 52.037 0.151 0.000 0.871 268 A CB 1.063 20.075 19.000 0.019 0.000 1.166 268 A HN 0.420 nan 8.150 nan 0.000 0.522 269 V N 3.355 123.307 119.914 0.064 0.000 2.459 269 V HA 0.349 4.465 4.120 -0.007 0.000 0.295 269 V C -0.160 175.963 176.094 0.048 0.000 1.029 269 V CA -0.904 61.426 62.300 0.049 0.000 0.874 269 V CB 1.168 33.011 31.823 0.032 0.000 0.985 269 V HN 0.975 nan 8.190 nan 0.000 0.438 270 N N 1.395 120.126 118.700 0.051 0.000 2.738 270 N HA -0.175 4.561 4.740 -0.007 0.000 0.249 270 N C -0.131 175.424 175.510 0.075 0.000 1.047 270 N CA 0.550 53.632 53.050 0.053 0.000 0.707 270 N CB -1.546 36.964 38.487 0.039 0.000 0.937 270 N HN 0.744 nan 8.380 nan 0.000 0.545 271 c N 1.065 119.727 118.600 0.102 0.000 2.520 271 c HA 0.462 5.028 4.570 -0.007 0.000 0.369 271 c C 1.614 175.747 174.090 0.071 0.000 1.244 271 c CA -0.804 55.617 56.329 0.154 0.000 1.677 271 c CB -0.838 41.838 42.510 0.277 0.000 2.324 271 c HN 0.534 nan 8.230 nan 0.000 0.557 272 A N 4.085 126.951 122.820 0.076 0.000 2.981 272 A HA 0.434 4.750 4.320 -0.007 0.000 0.280 272 A C 0.018 177.525 177.584 -0.128 0.000 1.743 272 A CA 0.224 52.275 52.037 0.023 0.000 1.430 272 A CB -0.204 18.839 19.000 0.073 0.000 1.085 272 A HN 0.843 nan 8.150 nan 0.000 0.597 273 V N 2.408 122.140 119.914 -0.302 0.000 2.623 273 V HA 0.712 4.827 4.120 -0.007 0.000 0.304 273 V C 0.558 176.468 176.094 -0.307 0.000 1.054 273 V CA 0.926 62.855 62.300 -0.618 0.000 0.882 273 V CB 1.015 32.029 31.823 -1.348 0.000 1.002 273 V HN 2.160 nan 8.190 nan 0.000 0.424 274 G N 6.064 114.714 108.800 -0.251 0.000 2.601 274 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.252 274 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.252 274 G C -0.305 174.543 174.900 -0.087 0.000 1.294 274 G CA 0.279 45.297 45.100 -0.137 0.000 0.912 274 G HN 1.564 nan 8.290 nan 0.000 0.574 275 N N -1.165 117.496 118.700 -0.065 0.000 2.545 275 N HA 0.649 5.385 4.740 -0.007 0.000 0.289 275 N C -0.687 174.799 175.510 -0.041 0.000 1.279 275 N CA -0.958 52.057 53.050 -0.059 0.000 0.824 275 N CB 2.199 40.646 38.487 -0.066 0.000 1.395 275 N HN 0.782 nan 8.380 nan 0.000 0.526 276 M N 0.658 120.232 119.600 -0.042 0.000 2.124 276 M HA 0.360 4.835 4.480 -0.007 0.000 0.280 276 M C -2.960 173.327 176.300 -0.021 0.000 0.954 276 M CA -1.714 53.575 55.300 -0.018 0.000 0.958 276 M CB 2.235 34.837 32.600 0.002 0.000 1.611 276 M HN 0.324 nan 8.290 nan 0.000 0.449 277 P HA 0.342 nan 4.420 nan 0.000 0.275 277 P C -1.193 176.108 177.300 0.002 0.000 1.227 277 P CA 0.065 63.153 63.100 -0.019 0.000 0.781 277 P CB 0.569 32.256 31.700 -0.021 0.000 0.906 278 I N 1.304 121.874 120.570 0.000 0.000 2.466 278 I HA 0.324 4.489 4.170 -0.007 0.000 0.289 278 I C 0.024 176.139 176.117 -0.002 0.000 1.026 278 I CA -0.535 60.788 61.300 0.038 0.000 1.078 278 I CB 2.033 40.088 38.000 0.091 0.000 1.249 278 I HN 0.203 nan 8.210 nan 0.000 0.429 279 S N 7.398 123.096 115.700 -0.003 0.000 2.498 279 S HA 0.724 5.189 4.470 -0.007 0.000 0.317 279 S C -0.799 173.730 174.600 -0.119 0.000 1.090 279 S CA -0.452 57.709 58.200 -0.065 0.000 1.089 279 S CB 0.466 63.628 63.200 -0.064 0.000 0.997 279 S HN 0.442 nan 8.310 nan 0.000 0.470 280 I N 3.911 124.376 120.570 -0.174 0.000 2.410 280 I HA 0.342 4.508 4.170 -0.007 0.000 0.286 280 I C -0.438 175.526 176.117 -0.255 0.000 1.009 280 I CA -0.587 60.478 61.300 -0.390 0.000 1.111 280 I CB 1.794 39.516 38.000 -0.463 0.000 1.262 280 I HN 0.503 nan 8.210 nan 0.000 0.443 281 D N 8.117 128.348 120.400 -0.282 0.000 2.494 281 D HA 0.307 4.942 4.640 -0.007 0.000 0.217 281 D C -0.072 176.159 176.300 -0.114 0.000 1.153 281 D CA -0.335 53.575 54.000 -0.151 0.000 0.954 281 D CB 0.571 41.298 40.800 -0.121 0.000 1.034 281 D HN 0.380 nan 8.370 nan 0.000 0.518 282 I N 5.326 125.897 120.570 0.002 0.000 2.517 282 I HA 0.094 4.260 4.170 -0.007 0.000 0.285 282 I C -1.659 174.569 176.117 0.184 0.000 1.106 282 I CA -1.362 59.984 61.300 0.077 0.000 1.402 282 I CB 0.712 38.785 38.000 0.121 0.000 1.399 282 I HN 0.146 nan 8.210 nan 0.000 0.535 283 P HA 0.025 nan 4.420 nan 0.000 0.272 283 P C 0.414 177.836 177.300 0.204 0.000 1.230 283 P CA -0.197 62.981 63.100 0.130 0.000 0.788 283 P CB 0.908 32.661 31.700 0.089 0.000 0.949 284 E N 1.479 121.776 120.200 0.162 0.000 2.097 284 E HA -0.243 4.103 4.350 -0.007 0.000 0.196 284 E C 1.988 178.685 176.600 0.163 0.000 1.000 284 E CA 1.878 58.366 56.400 0.147 0.000 0.804 284 E CB -0.460 29.282 29.700 0.071 0.000 0.740 284 E HN 0.539 nan 8.360 nan 0.000 0.454 285 A N 0.606 123.490 122.820 0.106 0.000 2.015 285 A HA -0.061 4.254 4.320 -0.007 0.000 0.219 285 A C 2.259 179.860 177.584 0.027 0.000 1.163 285 A CA 1.465 53.544 52.037 0.070 0.000 0.646 285 A CB -0.461 18.569 19.000 0.050 0.000 0.806 285 A HN 0.362 nan 8.150 nan 0.000 0.448 286 A N -1.037 121.766 122.820 -0.029 0.000 2.015 286 A HA 0.250 4.566 4.320 -0.007 0.000 0.219 286 A C 0.630 178.034 177.584 -0.300 0.000 1.163 286 A CA 0.290 52.196 52.037 -0.219 0.000 0.646 286 A CB -0.417 18.399 19.000 -0.306 0.000 0.806 286 A HN 0.365 nan 8.150 nan 0.000 0.448 287 F N 0.036 119.950 119.950 -0.060 0.000 2.371 287 F HA 0.434 4.957 4.527 -0.007 0.000 0.329 287 F C 0.570 176.410 175.800 0.067 0.000 1.107 287 F CA 0.173 58.148 58.000 -0.042 0.000 1.137 287 F CB 1.293 40.165 39.000 -0.214 0.000 1.214 287 F HN -0.218 nan 8.300 nan 0.000 0.536 288 T N 2.855 117.596 114.554 0.312 0.000 2.812 288 T HA 0.397 4.742 4.350 -0.007 0.000 0.282 288 T C -0.109 174.729 174.700 0.230 0.000 0.990 288 T CA -0.913 61.312 62.100 0.208 0.000 0.960 288 T CB 1.064 69.983 68.868 0.086 0.000 0.948 288 T HN 0.388 nan 8.240 nan 0.000 0.438 289 R N 1.568 122.135 120.500 0.111 0.000 2.679 289 R HA 0.172 4.508 4.340 -0.007 0.000 0.268 289 R C 1.417 177.673 176.300 -0.073 0.000 1.044 289 R CA -0.360 55.670 56.100 -0.118 0.000 1.105 289 R CB 0.372 30.546 30.300 -0.209 0.000 0.989 289 R HN 0.413 nan 8.270 nan 0.000 0.447 290 V N 2.737 122.580 119.914 -0.117 0.000 2.324 290 V HA -0.270 3.846 4.120 -0.007 0.000 0.250 290 V C 2.193 178.253 176.094 -0.056 0.000 1.060 290 V CA 1.853 64.112 62.300 -0.069 0.000 1.042 290 V CB -0.407 31.369 31.823 -0.078 0.000 0.650 290 V HN 0.645 nan 8.190 nan 0.000 0.450 291 V N 0.034 119.904 119.914 -0.073 0.000 2.407 291 V HA -0.223 3.893 4.120 -0.007 0.000 0.248 291 V C 2.051 178.124 176.094 -0.035 0.000 1.055 291 V CA 2.059 64.327 62.300 -0.052 0.000 1.049 291 V CB -0.672 31.114 31.823 -0.061 0.000 0.662 291 V HN 0.574 nan 8.190 nan 0.000 0.455 292 D N 0.212 120.592 120.400 -0.033 0.000 2.347 292 D HA 0.160 4.796 4.640 -0.007 0.000 0.215 292 D C 0.822 177.118 176.300 -0.007 0.000 0.976 292 D CA 0.807 54.798 54.000 -0.014 0.000 0.884 292 D CB 0.194 40.992 40.800 -0.003 0.000 0.915 292 D HN 0.501 nan 8.370 nan 0.000 0.526 293 A N 1.402 124.215 122.820 -0.011 0.000 2.306 293 A HA 0.548 4.864 4.320 -0.007 0.000 0.330 293 A C -2.462 175.114 177.584 -0.014 0.000 1.146 293 A CA -1.382 50.649 52.037 -0.010 0.000 0.827 293 A CB 0.730 19.727 19.000 -0.006 0.000 1.178 293 A HN -0.171 nan 8.150 nan 0.000 0.490 294 P HA 0.162 nan 4.420 nan 0.000 0.271 294 P C -0.362 176.929 177.300 -0.014 0.000 1.218 294 P CA 0.068 63.161 63.100 -0.013 0.000 0.780 294 P CB 0.851 32.540 31.700 -0.018 0.000 0.901 295 S N 2.306 118.005 115.700 -0.002 0.000 2.429 295 S HA 0.488 4.953 4.470 -0.007 0.000 0.302 295 S C -0.729 173.881 174.600 0.016 0.000 1.115 295 S CA -0.494 57.707 58.200 0.001 0.000 1.095 295 S CB -0.467 62.734 63.200 0.002 0.000 0.987 295 S HN 0.161 nan 8.310 nan 0.000 0.474 296 L N 4.955 126.185 121.223 0.012 0.000 2.307 296 L HA 0.632 4.968 4.340 -0.007 0.000 0.284 296 L C 0.557 177.453 176.870 0.043 0.000 1.023 296 L CA 0.076 54.938 54.840 0.037 0.000 0.810 296 L CB 1.949 44.009 42.059 0.002 0.000 1.231 296 L HN 0.853 nan 8.230 nan 0.000 0.423 297 T N -2.315 112.278 114.554 0.065 0.000 2.838 297 T HA 0.434 4.780 4.350 -0.007 0.000 0.292 297 T C -0.697 174.038 174.700 0.058 0.000 1.113 297 T CA -0.861 61.268 62.100 0.048 0.000 1.008 297 T CB 1.534 70.421 68.868 0.032 0.000 1.259 297 T HN 0.533 nan 8.240 nan 0.000 0.520 298 D N 0.390 120.812 120.400 0.037 0.000 2.686 298 D HA -0.139 4.496 4.640 -0.007 0.000 0.235 298 D C -0.398 175.926 176.300 0.040 0.000 1.160 298 D CA 0.693 54.709 54.000 0.028 0.000 0.645 298 D CB -1.082 39.727 40.800 0.016 0.000 1.039 298 D HN 0.621 nan 8.370 nan 0.000 0.423 299 M N 0.509 120.137 119.600 0.048 0.000 2.180 299 M HA 0.191 4.667 4.480 -0.007 0.000 0.358 299 M C 0.598 176.918 176.300 0.033 0.000 1.233 299 M CA 0.086 55.421 55.300 0.059 0.000 1.114 299 M CB 1.551 34.188 32.600 0.060 0.000 1.594 299 M HN 0.113 nan 8.290 nan 0.000 0.467 300 S N 2.110 117.828 115.700 0.031 0.000 2.541 300 S HA 0.646 5.111 4.470 -0.007 0.000 0.280 300 S C -1.187 173.415 174.600 0.003 0.000 1.112 300 S CA -1.002 57.205 58.200 0.011 0.000 0.925 300 S CB 1.944 65.148 63.200 0.007 0.000 1.067 300 S HN 0.882 nan 8.310 nan 0.000 0.479 301 c N 3.046 121.631 118.600 -0.024 0.000 2.408 301 c HA 0.815 5.380 4.570 -0.007 0.000 0.321 301 c C -0.892 173.172 174.090 -0.043 0.000 1.245 301 c CA -0.201 56.096 56.329 -0.053 0.000 1.523 301 c CB 0.247 42.670 42.510 -0.145 0.000 2.178 301 c HN 1.069 nan 8.230 nan 0.000 0.488 302 E N 4.201 124.394 120.200 -0.010 0.000 2.234 302 E HA 0.615 4.960 4.350 -0.007 0.000 0.266 302 E C -1.596 175.038 176.600 0.057 0.000 0.877 302 E CA -0.769 55.641 56.400 0.017 0.000 0.758 302 E CB 1.713 31.429 29.700 0.027 0.000 1.170 302 E HN 0.346 nan 8.360 nan 0.000 0.415 303 V N 4.699 124.662 119.914 0.081 0.000 2.257 303 V HA 0.190 4.306 4.120 -0.007 0.000 0.269 303 V C -1.374 174.805 176.094 0.142 0.000 1.040 303 V CA -1.099 61.302 62.300 0.168 0.000 0.813 303 V CB 0.759 32.727 31.823 0.243 0.000 1.065 303 V HN 0.768 nan 8.190 nan 0.000 0.457 304 P HA 0.194 nan 4.420 nan 0.000 0.227 304 P C 0.264 177.625 177.300 0.101 0.000 1.161 304 P CA 0.575 63.732 63.100 0.095 0.000 0.788 304 P CB 0.815 32.559 31.700 0.073 0.000 0.822 305 A N -0.971 121.917 122.820 0.112 0.000 2.437 305 A HA 0.580 4.895 4.320 -0.007 0.000 0.293 305 A C -1.439 176.188 177.584 0.071 0.000 1.038 305 A CA -0.480 51.612 52.037 0.093 0.000 0.708 305 A CB 0.938 19.970 19.000 0.052 0.000 1.251 305 A HN 0.174 nan 8.150 nan 0.000 0.409 306 c N 1.439 120.091 118.600 0.087 0.000 2.782 306 c HA 0.870 5.435 4.570 -0.007 0.000 0.328 306 c C -0.611 173.496 174.090 0.029 0.000 1.145 306 c CA 0.088 56.422 56.329 0.009 0.000 1.358 306 c CB 1.197 43.763 42.510 0.092 0.000 1.841 306 c HN 0.952 nan 8.230 nan 0.000 0.477 307 T N 3.559 118.081 114.554 -0.054 0.000 2.949 307 T HA 0.352 4.697 4.350 -0.007 0.000 0.300 307 T C -0.856 173.782 174.700 -0.103 0.000 0.988 307 T CA -0.245 61.807 62.100 -0.081 0.000 0.993 307 T CB 0.493 69.313 68.868 -0.080 0.000 0.984 307 T HN 0.828 nan 8.240 nan 0.000 0.442 308 H N 1.228 120.277 119.070 -0.034 0.000 3.089 308 H HA 0.654 5.206 4.556 -0.008 0.000 0.262 308 H C 0.247 175.549 175.328 -0.044 0.000 1.160 308 H CA -0.583 55.441 56.048 -0.039 0.000 1.482 308 H CB 0.042 29.793 29.762 -0.019 0.000 1.511 308 H HN 0.462 nan 8.280 nan 0.000 0.483 309 S N 1.611 117.311 115.700 -0.000 0.000 2.776 309 S HA 0.330 4.795 4.470 -0.007 0.000 0.292 309 S C 0.643 175.229 174.600 -0.022 0.000 1.187 309 S CA -0.500 57.689 58.200 -0.019 0.000 0.834 309 S CB 1.254 64.428 63.200 -0.044 0.000 1.199 309 S HN 0.422 nan 8.310 nan 0.000 0.514 310 S N 1.544 117.249 115.700 0.009 0.000 2.423 310 S HA -0.011 4.455 4.470 -0.007 0.000 0.231 310 S C 0.774 175.363 174.600 -0.017 0.000 1.014 310 S CA 1.295 59.516 58.200 0.034 0.000 0.965 310 S CB -0.735 62.516 63.200 0.085 0.000 0.785 310 S HN 0.865 nan 8.310 nan 0.000 0.495 311 D N -0.012 120.387 120.400 -0.002 0.000 2.529 311 D HA 0.123 4.758 4.640 -0.007 0.000 0.273 311 D C -0.801 175.276 176.300 -0.371 0.000 1.197 311 D CA -0.791 53.053 54.000 -0.259 0.000 1.070 311 D CB 0.178 40.877 40.800 -0.167 0.000 1.134 311 D HN 0.129 nan 8.370 nan 0.000 0.590 312 F N 0.031 119.917 119.950 -0.108 0.000 2.651 312 F HA 0.333 4.855 4.527 -0.007 0.000 0.347 312 F C 1.691 177.382 175.800 -0.181 0.000 1.284 312 F CA -0.387 57.528 58.000 -0.142 0.000 1.175 312 F CB 0.371 39.302 39.000 -0.116 0.000 1.542 312 F HN 0.508 nan 8.300 nan 0.000 0.661 313 G N 1.138 109.863 108.800 -0.125 0.000 2.985 313 G HA2 0.249 4.204 3.960 -0.007 0.000 0.209 313 G HA3 0.249 4.204 3.960 -0.007 0.000 0.209 313 G C 0.729 175.458 174.900 -0.283 0.000 1.165 313 G CA 0.092 45.100 45.100 -0.153 0.000 0.776 313 G HN 0.702 nan 8.290 nan 0.000 0.541 314 G N -0.548 107.900 108.800 -0.588 0.000 2.388 314 G HA2 0.500 4.455 3.960 -0.007 0.000 0.330 314 G HA3 0.500 4.455 3.960 -0.007 0.000 0.330 314 G C -1.405 173.085 174.900 -0.684 0.000 1.142 314 G CA -0.358 44.059 45.100 -1.140 0.000 0.908 314 G HN 0.107 nan 8.290 nan 0.000 0.473 315 V N 0.814 120.612 119.914 -0.194 0.000 2.487 315 V HA 0.772 4.887 4.120 -0.007 0.000 0.298 315 V C 0.079 176.389 176.094 0.361 0.000 1.028 315 V CA -0.679 61.686 62.300 0.109 0.000 0.860 315 V CB 1.396 33.253 31.823 0.056 0.000 0.991 315 V HN 1.154 nan 8.190 nan 0.000 0.427 316 A N 5.846 128.894 122.820 0.381 0.000 2.374 316 A HA 0.900 5.215 4.320 -0.007 0.000 0.305 316 A C -0.985 176.698 177.584 0.165 0.000 1.053 316 A CA -0.487 51.729 52.037 0.300 0.000 0.726 316 A CB 1.085 20.272 19.000 0.312 0.000 1.229 316 A HN 0.764 nan 8.150 nan 0.000 0.431 317 I N 3.160 123.797 120.570 0.112 0.000 2.328 317 I HA 0.339 4.504 4.170 -0.007 0.000 0.287 317 I C -0.792 175.365 176.117 0.067 0.000 1.012 317 I CA -0.102 61.248 61.300 0.083 0.000 1.195 317 I CB 1.188 39.227 38.000 0.065 0.000 1.350 317 I HN 0.479 nan 8.210 nan 0.000 0.464 318 I N 6.941 127.563 120.570 0.087 0.000 2.330 318 I HA 0.317 4.482 4.170 -0.007 0.000 0.289 318 I C -0.018 176.192 176.117 0.155 0.000 1.001 318 I CA -0.591 60.766 61.300 0.095 0.000 1.193 318 I CB 0.971 39.022 38.000 0.084 0.000 1.345 318 I HN 0.456 nan 8.210 nan 0.000 0.461 319 K N 6.368 126.825 120.400 0.096 0.000 2.118 319 K HA 0.576 4.892 4.320 -0.007 0.000 0.267 319 K C -1.157 175.514 176.600 0.117 0.000 0.991 319 K CA -0.472 55.836 56.287 0.035 0.000 0.916 319 K CB 1.358 33.844 32.500 -0.023 0.000 1.041 319 K HN 0.519 nan 8.250 nan 0.000 0.455 320 Y N -1.998 118.301 120.300 -0.001 0.000 2.670 320 Y HA 0.691 5.236 4.550 -0.008 0.000 0.334 320 Y C -1.647 174.252 175.900 -0.001 0.000 1.185 320 Y CA -1.573 56.526 58.100 -0.001 0.000 1.053 320 Y CB 1.319 39.779 38.460 0.000 0.000 1.298 320 Y HN 0.434 nan 8.280 nan 0.000 0.459 321 A N 1.447 124.378 122.820 0.185 0.000 2.409 321 A HA 0.836 5.152 4.320 -0.007 0.000 0.300 321 A C -0.875 176.821 177.584 0.186 0.000 1.273 321 A CA -0.243 51.858 52.037 0.105 0.000 0.774 321 A CB -0.193 18.834 19.000 0.044 0.000 1.144 321 A HN 1.392 nan 8.150 nan 0.000 0.472 322 A N 1.739 124.710 122.820 0.251 0.000 2.309 322 A HA 0.578 4.893 4.320 -0.007 0.000 0.298 322 A C 1.366 179.006 177.584 0.093 0.000 1.165 322 A CA 0.180 52.326 52.037 0.181 0.000 0.821 322 A CB 0.372 19.509 19.000 0.228 0.000 1.102 322 A HN 1.727 nan 8.150 nan 0.000 0.500 323 S N 1.871 117.604 115.700 0.056 0.000 2.383 323 S HA -0.050 4.416 4.470 -0.007 0.000 0.227 323 S C 0.699 175.316 174.600 0.029 0.000 1.026 323 S CA 1.302 59.521 58.200 0.033 0.000 0.981 323 S CB -0.490 62.721 63.200 0.019 0.000 0.818 323 S HN 0.915 nan 8.310 nan 0.000 0.472 324 K N -0.325 120.094 120.400 0.031 0.000 2.533 324 K HA 0.501 4.816 4.320 -0.007 0.000 0.284 324 K C -1.451 175.167 176.600 0.031 0.000 1.025 324 K CA -1.206 55.096 56.287 0.025 0.000 0.900 324 K CB 1.242 33.749 32.500 0.013 0.000 1.519 324 K HN -0.063 nan 8.250 nan 0.000 0.432 325 K N 0.085 120.500 120.400 0.025 0.000 2.270 325 K HA 0.512 4.827 4.320 -0.007 0.000 0.276 325 K C -0.454 176.151 176.600 0.008 0.000 1.023 325 K CA 0.272 56.574 56.287 0.024 0.000 0.955 325 K CB 0.890 33.403 32.500 0.022 0.000 0.975 325 K HN 0.827 nan 8.250 nan 0.000 0.471 326 G N 2.204 111.004 108.800 -0.000 0.000 2.320 326 G HA2 0.088 4.044 3.960 -0.007 0.000 0.297 326 G HA3 0.088 4.044 3.960 -0.007 0.000 0.297 326 G C -1.778 173.103 174.900 -0.030 0.000 1.344 326 G CA -0.952 44.139 45.100 -0.015 0.000 0.851 326 G HN 0.479 nan 8.290 nan 0.000 0.567 327 K N -0.673 119.705 120.400 -0.037 0.000 2.201 327 K HA 0.613 4.928 4.320 -0.007 0.000 0.278 327 K C -0.821 175.745 176.600 -0.057 0.000 1.027 327 K CA -0.367 55.891 56.287 -0.049 0.000 0.909 327 K CB 1.603 34.073 32.500 -0.050 0.000 1.062 327 K HN 0.440 nan 8.250 nan 0.000 0.465 328 c N 2.327 120.883 118.600 -0.073 0.000 2.455 328 c HA 0.588 5.154 4.570 -0.007 0.000 0.320 328 c C 0.244 174.299 174.090 -0.059 0.000 1.226 328 c CA -0.853 55.431 56.329 -0.075 0.000 1.569 328 c CB 1.076 43.515 42.510 -0.119 0.000 2.200 328 c HN 0.897 nan 8.230 nan 0.000 0.491 329 A N 2.843 125.640 122.820 -0.039 0.000 2.363 329 A HA 0.624 4.939 4.320 -0.007 0.000 0.270 329 A C -0.416 177.172 177.584 0.007 0.000 1.121 329 A CA -0.099 51.927 52.037 -0.018 0.000 0.800 329 A CB 0.281 19.271 19.000 -0.017 0.000 1.052 329 A HN 0.770 nan 8.150 nan 0.000 0.493 330 V N 4.293 124.227 119.914 0.032 0.000 2.417 330 V HA 0.448 4.563 4.120 -0.007 0.000 0.291 330 V C -0.035 176.149 176.094 0.149 0.000 1.024 330 V CA -0.324 62.012 62.300 0.059 0.000 0.861 330 V CB 1.044 32.884 31.823 0.027 0.000 0.985 330 V HN 0.975 nan 8.190 nan 0.000 0.436 331 H N 2.345 121.433 119.070 0.030 0.000 2.974 331 H HA 0.363 4.914 4.556 -0.007 0.000 0.366 331 H C -0.945 174.423 175.328 0.066 0.000 1.155 331 H CA -0.334 55.743 56.048 0.049 0.000 1.186 331 H CB 2.456 32.245 29.762 0.046 0.000 1.799 331 H HN 0.609 nan 8.280 nan 0.000 0.541 332 S N 3.752 119.200 115.700 -0.421 0.000 2.489 332 S HA 0.129 4.594 4.470 -0.007 0.000 0.277 332 S C 1.210 175.709 174.600 -0.168 0.000 1.230 332 S CA -0.685 57.391 58.200 -0.206 0.000 1.053 332 S CB 0.298 63.374 63.200 -0.206 0.000 0.955 332 S HN 0.542 nan 8.310 nan 0.000 0.488 333 M N 3.461 123.079 119.600 0.029 0.000 2.556 333 M HA 0.093 4.568 4.480 -0.007 0.000 0.245 333 M C 0.340 176.682 176.300 0.070 0.000 1.128 333 M CA 0.478 55.832 55.300 0.090 0.000 1.069 333 M CB -0.996 31.666 32.600 0.102 0.000 1.469 333 M HN 0.452 nan 8.290 nan 0.000 0.494 334 T N 1.073 115.654 114.554 0.045 0.000 2.770 334 T HA 0.300 4.646 4.350 -0.007 0.000 0.283 334 T C 1.088 175.788 174.700 -0.000 0.000 0.988 334 T CA -0.588 61.537 62.100 0.042 0.000 0.957 334 T CB 1.356 70.270 68.868 0.076 0.000 0.930 334 T HN 0.141 nan 8.240 nan 0.000 0.443 335 N N 2.119 120.830 118.700 0.017 0.000 2.453 335 N HA -0.062 4.673 4.740 -0.007 0.000 0.183 335 N C 1.812 177.321 175.510 -0.003 0.000 1.041 335 N CA 0.500 53.559 53.050 0.015 0.000 0.900 335 N CB -0.042 38.466 38.487 0.034 0.000 0.961 335 N HN 0.730 nan 8.380 nan 0.000 0.443 336 A N 0.248 123.060 122.820 -0.013 0.000 2.167 336 A HA 0.147 4.463 4.320 -0.007 0.000 0.214 336 A C 0.746 178.290 177.584 -0.068 0.000 1.151 336 A CA 0.322 52.344 52.037 -0.025 0.000 0.735 336 A CB 0.354 19.346 19.000 -0.012 0.000 0.802 336 A HN 0.012 nan 8.150 nan 0.000 0.467 337 V N -0.685 119.154 119.914 -0.125 0.000 2.656 337 V HA 0.566 4.681 4.120 -0.007 0.000 0.307 337 V C -0.274 175.723 176.094 -0.161 0.000 1.051 337 V CA -0.413 61.743 62.300 -0.239 0.000 0.893 337 V CB 1.769 33.182 31.823 -0.684 0.000 0.999 337 V HN 0.183 nan 8.190 nan 0.000 0.426 338 T N 5.127 119.647 114.554 -0.058 0.000 2.861 338 T HA 0.732 5.078 4.350 -0.007 0.000 0.287 338 T C -0.866 173.967 174.700 0.222 0.000 1.003 338 T CA -0.299 61.831 62.100 0.049 0.000 0.977 338 T CB 0.862 69.783 68.868 0.087 0.000 0.996 338 T HN 0.429 nan 8.240 nan 0.000 0.448 339 I N 4.715 125.377 120.570 0.153 0.000 2.392 339 I HA 0.479 4.645 4.170 -0.007 0.000 0.295 339 I C 1.664 177.779 176.117 -0.004 0.000 0.985 339 I CA -0.837 60.542 61.300 0.132 0.000 1.221 339 I CB 1.669 39.707 38.000 0.062 0.000 1.366 339 I HN 0.667 nan 8.210 nan 0.000 0.467 340 R N 3.267 123.512 120.500 -0.425 0.000 2.075 340 R HA -0.064 4.272 4.340 -0.007 0.000 0.232 340 R C 0.093 176.202 176.300 -0.318 0.000 1.126 340 R CA 1.149 56.758 56.100 -0.817 0.000 0.963 340 R CB 0.214 29.729 30.300 -1.309 0.000 0.858 340 R HN 0.585 nan 8.270 nan 0.000 0.435 341 E N -0.781 119.304 120.200 -0.192 0.000 2.316 341 E HA 0.099 4.444 4.350 -0.007 0.000 0.275 341 E C -0.008 176.571 176.600 -0.034 0.000 1.029 341 E CA 0.299 56.642 56.400 -0.095 0.000 0.871 341 E CB 1.621 31.283 29.700 -0.062 0.000 1.022 341 E HN 0.347 nan 8.360 nan 0.000 0.418 342 A N 3.578 126.386 122.820 -0.021 0.000 2.035 342 A HA 0.113 4.429 4.320 -0.007 0.000 0.208 342 A C 0.439 178.021 177.584 -0.003 0.000 1.206 342 A CA 0.346 52.389 52.037 0.012 0.000 0.773 342 A CB 0.352 19.358 19.000 0.011 0.000 0.878 342 A HN 0.546 nan 8.150 nan 0.000 0.469 343 E N -0.282 119.904 120.200 -0.025 0.000 2.335 343 E HA 0.521 4.867 4.350 -0.007 0.000 0.280 343 E C -1.783 174.793 176.600 -0.040 0.000 0.918 343 E CA -0.651 55.727 56.400 -0.037 0.000 0.765 343 E CB 1.711 31.381 29.700 -0.049 0.000 1.218 343 E HN 0.425 nan 8.360 nan 0.000 0.425 344 I N -0.227 120.315 120.570 -0.047 0.000 2.934 344 I HA 0.544 4.710 4.170 -0.007 0.000 0.306 344 I C -0.796 175.289 176.117 -0.054 0.000 1.110 344 I CA -0.726 60.547 61.300 -0.044 0.000 1.019 344 I CB 2.016 39.993 38.000 -0.038 0.000 1.227 344 I HN 0.416 nan 8.210 nan 0.000 0.434 345 E N 3.240 123.420 120.200 -0.033 0.000 2.200 345 E HA 0.545 4.890 4.350 -0.007 0.000 0.283 345 E C -0.919 175.674 176.600 -0.012 0.000 1.015 345 E CA -0.817 55.569 56.400 -0.023 0.000 0.819 345 E CB 1.447 31.145 29.700 -0.003 0.000 1.081 345 E HN 0.662 nan 8.360 nan 0.000 0.397 346 V N 1.339 121.231 119.914 -0.037 0.000 2.732 346 V HA 0.690 4.806 4.120 -0.007 0.000 0.310 346 V C -0.541 175.628 176.094 0.124 0.000 1.053 346 V CA -0.708 61.586 62.300 -0.010 0.000 0.957 346 V CB 1.701 33.346 31.823 -0.296 0.000 1.018 346 V HN 0.830 nan 8.190 nan 0.000 0.452 347 E N 2.035 122.409 120.200 0.289 0.000 2.428 347 E HA 0.513 4.859 4.350 -0.007 0.000 0.307 347 E C 0.303 177.000 176.600 0.161 0.000 0.902 347 E CA 0.336 56.841 56.400 0.176 0.000 0.799 347 E CB 1.059 30.817 29.700 0.096 0.000 1.351 347 E HN 1.769 nan 8.360 nan 0.000 0.392 348 G N 4.316 113.193 108.800 0.128 0.000 2.627 348 G HA2 -0.373 3.582 3.960 -0.007 0.000 0.312 348 G HA3 -0.373 3.582 3.960 -0.007 0.000 0.312 348 G C -0.037 174.843 174.900 -0.033 0.000 1.299 348 G CA 0.193 45.325 45.100 0.053 0.000 0.989 348 G HN 0.635 nan 8.290 nan 0.000 0.547 349 N N 1.769 120.408 118.700 -0.101 0.000 2.663 349 N HA 0.412 5.148 4.740 -0.007 0.000 0.250 349 N C -0.172 175.164 175.510 -0.290 0.000 1.129 349 N CA 0.783 53.719 53.050 -0.191 0.000 0.995 349 N CB 0.888 39.311 38.487 -0.107 0.000 1.324 349 N HN 0.549 nan 8.380 nan 0.000 0.512 350 S N 1.134 116.469 115.700 -0.610 0.000 2.806 350 S HA 0.477 4.943 4.470 -0.007 0.000 0.306 350 S C -1.485 172.651 174.600 -0.773 0.000 1.167 350 S CA -0.655 57.212 58.200 -0.555 0.000 0.847 350 S CB 1.509 64.516 63.200 -0.322 0.000 1.216 350 S HN 0.524 nan 8.310 nan 0.000 0.532 351 Q N 0.892 120.511 119.800 -0.301 0.000 2.423 351 Q HA 0.752 5.087 4.340 -0.007 0.000 0.278 351 Q C -1.367 174.747 176.000 0.190 0.000 1.097 351 Q CA -1.071 54.707 55.803 -0.042 0.000 0.809 351 Q CB 1.515 30.237 28.738 -0.026 0.000 1.391 351 Q HN 0.584 nan 8.270 nan 0.000 0.428 352 L N -1.545 119.834 121.223 0.261 0.000 2.354 352 L HA 0.633 4.969 4.340 -0.007 0.000 0.269 352 L C -0.777 176.161 176.870 0.114 0.000 1.005 352 L CA -0.821 54.131 54.840 0.187 0.000 0.819 352 L CB 2.154 44.310 42.059 0.162 0.000 1.311 352 L HN 0.768 nan 8.230 nan 0.000 0.423 353 Q N 2.864 122.712 119.800 0.082 0.000 2.333 353 Q HA 0.715 5.051 4.340 -0.007 0.000 0.268 353 Q C -1.240 174.798 176.000 0.064 0.000 1.007 353 Q CA -0.730 55.117 55.803 0.073 0.000 0.810 353 Q CB 1.964 30.735 28.738 0.055 0.000 1.264 353 Q HN 0.830 nan 8.270 nan 0.000 0.452 354 I N -0.569 120.058 120.570 0.096 0.000 2.846 354 I HA 0.645 4.811 4.170 -0.007 0.000 0.307 354 I C -0.667 175.531 176.117 0.134 0.000 1.053 354 I CA -0.785 60.572 61.300 0.094 0.000 1.050 354 I CB 2.483 40.550 38.000 0.111 0.000 1.239 354 I HN 0.248 nan 8.210 nan 0.000 0.439 355 S N 3.652 119.385 115.700 0.055 0.000 2.449 355 S HA 0.742 5.207 4.470 -0.007 0.000 0.310 355 S C -0.743 173.955 174.600 0.163 0.000 1.096 355 S CA -0.520 57.699 58.200 0.033 0.000 1.095 355 S CB 0.897 64.016 63.200 -0.135 0.000 1.007 355 S HN 0.568 nan 8.310 nan 0.000 0.474 356 F N 0.078 120.130 119.950 0.169 0.000 2.577 356 F HA 0.868 5.391 4.527 -0.007 0.000 0.318 356 F C -0.304 175.631 175.800 0.226 0.000 1.065 356 F CA -0.972 57.155 58.000 0.212 0.000 0.929 356 F CB 1.378 40.353 39.000 -0.043 0.000 1.237 356 F HN 0.410 nan 8.300 nan 0.000 0.468 357 S N 1.323 117.163 115.700 0.233 0.000 2.502 357 S HA 0.741 5.207 4.470 -0.007 0.000 0.304 357 S C -0.955 173.634 174.600 -0.019 0.000 1.097 357 S CA -0.178 57.954 58.200 -0.114 0.000 1.045 357 S CB 1.395 64.269 63.200 -0.544 0.000 1.019 357 S HN 1.092 nan 8.310 nan 0.000 0.481 358 T N 2.244 116.790 114.554 -0.013 0.000 2.853 358 T HA 0.664 5.010 4.350 -0.007 0.000 0.311 358 T C 0.186 174.908 174.700 0.037 0.000 1.307 358 T CA 0.174 62.284 62.100 0.017 0.000 1.019 358 T CB 1.318 70.225 68.868 0.065 0.000 1.264 358 T HN 0.714 nan 8.240 nan 0.000 0.497 359 A N 2.393 125.222 122.820 0.014 0.000 2.288 359 A HA 0.514 4.829 4.320 -0.007 0.000 0.216 359 A C 0.295 177.812 177.584 -0.112 0.000 1.199 359 A CA 0.073 52.116 52.037 0.010 0.000 0.891 359 A CB -0.115 18.881 19.000 -0.006 0.000 0.923 359 A HN 0.547 nan 8.150 nan 0.000 0.500 360 L N -0.272 120.899 121.223 -0.087 0.000 2.380 360 L HA 0.404 4.739 4.340 -0.007 0.000 0.273 360 L C 1.588 178.346 176.870 -0.187 0.000 1.138 360 L CA 0.496 55.256 54.840 -0.133 0.000 0.832 360 L CB 1.224 43.262 42.059 -0.036 0.000 1.124 360 L HN 0.250 nan 8.230 nan 0.000 0.454 361 A N 1.799 124.454 122.820 -0.275 0.000 1.968 361 A HA -0.002 4.313 4.320 -0.007 0.000 0.217 361 A C 0.971 178.538 177.584 -0.028 0.000 1.169 361 A CA 1.170 53.106 52.037 -0.168 0.000 0.638 361 A CB -0.277 18.632 19.000 -0.152 0.000 0.812 361 A HN 0.665 nan 8.150 nan 0.000 0.446 362 S N -0.464 115.226 115.700 -0.016 0.000 2.532 362 S HA 0.697 5.162 4.470 -0.007 0.000 0.256 362 S C -0.359 174.275 174.600 0.057 0.000 1.298 362 S CA -0.004 58.212 58.200 0.026 0.000 1.166 362 S CB 0.806 64.018 63.200 0.020 0.000 1.022 362 S HN 0.832 nan 8.310 nan 0.000 0.480 363 A N 3.182 126.067 122.820 0.109 0.000 2.260 363 A HA 0.540 4.856 4.320 -0.007 0.000 0.312 363 A C 0.203 177.913 177.584 0.209 0.000 1.321 363 A CA -0.582 51.557 52.037 0.170 0.000 0.928 363 A CB 0.254 19.386 19.000 0.220 0.000 1.158 363 A HN 0.787 nan 8.150 nan 0.000 0.542 364 E N 2.657 122.948 120.200 0.152 0.000 2.102 364 E HA 0.496 4.842 4.350 -0.007 0.000 0.263 364 E C -1.366 175.249 176.600 0.025 0.000 0.894 364 E CA -0.176 56.246 56.400 0.037 0.000 0.746 364 E CB 1.231 31.028 29.700 0.162 0.000 1.129 364 E HN 0.625 nan 8.360 nan 0.000 0.416 365 F N -0.499 119.205 119.950 -0.410 0.000 2.613 365 F HA 0.628 5.150 4.527 -0.007 0.000 0.314 365 F C -0.611 174.954 175.800 -0.392 0.000 1.075 365 F CA -1.458 56.349 58.000 -0.323 0.000 0.945 365 F CB 1.167 40.008 39.000 -0.266 0.000 1.310 365 F HN 0.019 nan 8.300 nan 0.000 0.467 366 R N 1.492 121.959 120.500 -0.055 0.000 2.393 366 R HA 0.732 5.067 4.340 -0.007 0.000 0.310 366 R C -1.561 174.753 176.300 0.024 0.000 0.968 366 R CA -1.068 54.995 56.100 -0.061 0.000 0.867 366 R CB 2.210 32.536 30.300 0.044 0.000 1.124 366 R HN 0.619 nan 8.270 nan 0.000 0.450 367 V N 3.258 123.160 119.914 -0.020 0.000 2.384 367 V HA 0.209 4.325 4.120 -0.007 0.000 0.287 367 V C -0.175 175.940 176.094 0.034 0.000 1.020 367 V CA -0.674 61.645 62.300 0.033 0.000 0.850 367 V CB 1.445 33.281 31.823 0.022 0.000 0.987 367 V HN 0.694 nan 8.190 nan 0.000 0.436 368 Q N 3.917 123.758 119.800 0.068 0.000 2.390 368 Q HA 0.485 4.821 4.340 -0.007 0.000 0.249 368 Q C -1.316 174.712 176.000 0.045 0.000 0.996 368 Q CA -0.359 55.481 55.803 0.063 0.000 0.899 368 Q CB 1.483 30.276 28.738 0.093 0.000 1.216 368 Q HN 0.654 nan 8.270 nan 0.000 0.465 369 V N 4.858 124.776 119.914 0.005 0.000 2.328 369 V HA 0.197 4.312 4.120 -0.007 0.000 0.278 369 V C 0.779 176.846 176.094 -0.044 0.000 1.021 369 V CA -0.543 61.736 62.300 -0.036 0.000 0.838 369 V CB 0.086 31.857 31.823 -0.087 0.000 0.999 369 V HN 1.155 nan 8.190 nan 0.000 0.447 370 c N 3.982 122.561 118.600 -0.036 0.000 1.440 370 c HA -0.271 4.295 4.570 -0.007 0.000 0.081 370 c C 2.214 176.299 174.090 -0.009 0.000 0.614 370 c CA 1.218 57.529 56.329 -0.029 0.000 0.721 370 c CB -1.569 40.913 42.510 -0.048 0.000 3.213 370 c HN 0.882 nan 8.230 nan 0.000 1.086 371 S N 0.079 115.773 115.700 -0.010 0.000 2.593 371 S HA 0.249 4.715 4.470 -0.007 0.000 0.236 371 S C -0.136 174.466 174.600 0.004 0.000 0.991 371 S CA 0.525 58.725 58.200 -0.001 0.000 0.963 371 S CB 0.538 63.735 63.200 -0.006 0.000 0.865 371 S HN 0.786 nan 8.310 nan 0.000 0.488 372 T N 2.226 116.782 114.554 0.002 0.000 2.829 372 T HA 0.435 4.780 4.350 -0.007 0.000 0.280 372 T C -0.513 174.196 174.700 0.015 0.000 0.999 372 T CA -0.578 61.527 62.100 0.009 0.000 0.983 372 T CB 1.833 70.706 68.868 0.008 0.000 0.968 372 T HN 0.104 nan 8.240 nan 0.000 0.446 373 Q N 1.198 121.011 119.800 0.021 0.000 2.230 373 Q HA 0.708 5.043 4.340 -0.007 0.000 0.253 373 Q C -1.077 174.935 176.000 0.020 0.000 0.919 373 Q CA -0.782 55.036 55.803 0.025 0.000 0.908 373 Q CB 2.398 31.158 28.738 0.037 0.000 1.245 373 Q HN 0.442 nan 8.270 nan 0.000 0.437 374 V N 2.275 122.192 119.914 0.005 0.000 2.638 374 V HA 0.267 4.383 4.120 -0.007 0.000 0.306 374 V C -1.496 174.566 176.094 -0.054 0.000 1.052 374 V CA -0.619 61.675 62.300 -0.009 0.000 0.885 374 V CB 1.797 33.611 31.823 -0.015 0.000 0.999 374 V HN 0.855 nan 8.190 nan 0.000 0.424 375 H N 5.268 124.264 119.070 -0.123 0.000 2.620 375 H HA 0.535 5.087 4.556 -0.007 0.000 0.313 375 H C -0.542 174.613 175.328 -0.289 0.000 1.075 375 H CA 0.101 56.036 56.048 -0.187 0.000 1.397 375 H CB 0.778 30.466 29.762 -0.124 0.000 1.446 375 H HN 0.806 nan 8.280 nan 0.000 0.493 376 c N 4.792 122.830 118.600 -0.937 0.000 2.322 376 c HA 0.728 5.293 4.570 -0.007 0.000 0.324 376 c C 0.026 173.608 174.090 -0.848 0.000 1.284 376 c CA -0.671 55.091 56.329 -0.944 0.000 1.606 376 c CB -0.086 41.478 42.510 -1.576 0.000 2.251 376 c HN 0.933 nan 8.230 nan 0.000 0.502 377 A N 2.734 125.342 122.820 -0.353 0.000 2.258 377 A HA 0.839 5.154 4.320 -0.007 0.000 0.316 377 A C -0.240 177.318 177.584 -0.044 0.000 1.279 377 A CA -0.203 51.759 52.037 -0.126 0.000 0.876 377 A CB 0.519 19.524 19.000 0.010 0.000 1.170 377 A HN 1.261 nan 8.150 nan 0.000 0.520 378 A N 2.355 125.204 122.820 0.048 0.000 2.374 378 A HA 0.669 4.984 4.320 -0.007 0.000 0.305 378 A C -0.508 177.148 177.584 0.120 0.000 1.053 378 A CA -0.441 51.692 52.037 0.161 0.000 0.726 378 A CB 0.941 20.172 19.000 0.384 0.000 1.229 378 A HN 0.798 nan 8.150 nan 0.000 0.431 379 E N 2.252 122.489 120.200 0.062 0.000 2.035 379 E HA 0.405 4.751 4.350 -0.007 0.000 0.271 379 E C -1.052 175.430 176.600 -0.197 0.000 0.953 379 E CA -0.366 56.008 56.400 -0.044 0.000 0.777 379 E CB 0.423 30.096 29.700 -0.043 0.000 1.104 379 E HN 0.705 nan 8.360 nan 0.000 0.408 380 c N 4.922 123.458 118.600 -0.107 0.000 2.350 380 c HA 0.421 4.986 4.570 -0.007 0.000 0.348 380 c C 0.178 174.209 174.090 -0.099 0.000 1.260 380 c CA -0.864 55.420 56.329 -0.075 0.000 1.966 380 c CB -0.063 42.541 42.510 0.156 0.000 2.380 380 c HN 0.690 nan 8.230 nan 0.000 0.535 381 H N 1.736 120.862 119.070 0.094 0.000 2.496 381 H HA 0.373 4.925 4.556 -0.008 0.000 0.342 381 H C -2.333 172.781 175.328 -0.356 0.000 1.170 381 H CA -1.854 54.185 56.048 -0.014 0.000 1.274 381 H CB 0.657 30.403 29.762 -0.027 0.000 1.538 381 H HN 0.359 nan 8.280 nan 0.000 0.542 382 P HA 0.081 nan 4.420 nan 0.000 0.271 382 P C -2.222 174.895 177.300 -0.304 0.000 1.218 382 P CA -1.043 61.793 63.100 -0.441 0.000 0.780 382 P CB 0.028 31.674 31.700 -0.089 0.000 0.901 383 P HA 0.187 nan 4.420 nan 0.000 0.279 383 P C 0.490 177.685 177.300 -0.176 0.000 1.276 383 P CA -0.530 62.451 63.100 -0.198 0.000 0.801 383 P CB 0.922 32.518 31.700 -0.173 0.000 1.127 384 K N -0.712 119.610 120.400 -0.130 0.000 2.155 384 K HA 0.024 4.339 4.320 -0.007 0.000 0.203 384 K C -0.076 176.440 176.600 -0.140 0.000 1.052 384 K CA 1.027 57.245 56.287 -0.115 0.000 0.948 384 K CB -0.169 32.289 32.500 -0.071 0.000 0.728 384 K HN 0.286 nan 8.250 nan 0.000 0.448 385 D N 0.322 120.637 120.400 -0.142 0.000 2.248 385 D HA 0.138 4.774 4.640 -0.007 0.000 0.246 385 D C 0.304 176.508 176.300 -0.161 0.000 1.027 385 D CA -0.557 53.371 54.000 -0.121 0.000 0.853 385 D CB 1.319 42.078 40.800 -0.069 0.000 1.243 385 D HN 0.134 nan 8.370 nan 0.000 0.462 386 H N 0.352 119.397 119.070 -0.041 0.000 2.502 386 H HA 0.097 4.649 4.556 -0.008 0.000 0.283 386 H C 0.429 175.724 175.328 -0.055 0.000 1.015 386 H CA 0.666 56.692 56.048 -0.037 0.000 1.298 386 H CB 1.031 30.777 29.762 -0.026 0.000 1.411 386 H HN 0.279 nan 8.280 nan 0.000 0.556 387 I N 0.843 121.436 120.570 0.039 0.000 2.603 387 I HA 0.250 4.416 4.170 -0.007 0.000 0.300 387 I C 0.075 176.126 176.117 -0.110 0.000 1.017 387 I CA -0.638 60.642 61.300 -0.032 0.000 1.098 387 I CB 2.574 40.563 38.000 -0.019 0.000 1.279 387 I HN -0.246 nan 8.210 nan 0.000 0.437 388 V N 4.552 124.355 119.914 -0.184 0.000 3.040 388 V HA 0.404 4.520 4.120 -0.007 0.000 0.312 388 V C -0.171 175.731 176.094 -0.321 0.000 1.115 388 V CA -0.619 61.472 62.300 -0.348 0.000 0.998 388 V CB 2.608 34.079 31.823 -0.586 0.000 1.042 388 V HN 0.937 nan 8.190 nan 0.000 0.433 389 N N 1.939 120.429 118.700 -0.350 0.000 2.321 389 N HA 0.247 4.982 4.740 -0.007 0.000 0.242 389 N C -0.869 174.620 175.510 -0.036 0.000 1.141 389 N CA -0.244 52.719 53.050 -0.145 0.000 0.864 389 N CB 0.098 38.560 38.487 -0.041 0.000 1.100 389 N HN 0.574 nan 8.380 nan 0.000 0.510 390 Y N -2.671 117.615 120.300 -0.024 0.000 2.544 390 Y HA 0.821 5.367 4.550 -0.007 0.000 0.342 390 Y C -2.881 172.997 175.900 -0.037 0.000 1.062 390 Y CA -2.544 55.538 58.100 -0.030 0.000 1.023 390 Y CB 0.222 38.661 38.460 -0.036 0.000 1.308 390 Y HN -0.156 nan 8.280 nan 0.000 0.457 391 P HA 0.000 nan 4.420 nan 0.000 0.216 391 P CA 0.000 63.152 63.100 0.087 0.000 0.800 391 P CB 0.000 31.731 31.700 0.052 0.000 0.726