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 3n43_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 -0.008 0.000 0.244 -1 G C 0.000 174.913 174.900 0.022 0.000 0.946 -1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 0 G N -0.431 108.380 108.800 0.018 0.000 2.335 0 G HA2 0.567 4.522 3.960 -0.008 0.000 0.291 0 G HA3 0.567 4.522 3.960 -0.008 0.000 0.291 0 G C -2.191 172.748 174.900 0.065 0.000 1.261 0 G CA -0.535 44.603 45.100 0.064 0.000 0.871 0 G HN 1.125 nan 8.290 nan 0.000 0.491 1 Y N 0.639 120.926 120.300 -0.022 0.000 2.362 1 Y HA 0.650 5.195 4.550 -0.008 0.000 0.326 1 Y C -0.678 175.240 175.900 0.030 0.000 1.083 1 Y CA -0.694 57.362 58.100 -0.074 0.000 1.073 1 Y CB 2.074 40.346 38.460 -0.312 0.000 1.211 1 Y HN 0.601 nan 8.280 nan 0.000 0.433 2 E N 5.189 125.060 120.200 -0.548 0.000 2.130 2 E HA 0.114 4.459 4.350 -0.008 0.000 0.284 2 E C -1.531 174.716 176.600 -0.587 0.000 1.018 2 E CA -0.568 55.579 56.400 -0.421 0.000 0.817 2 E CB 0.462 29.992 29.700 -0.284 0.000 1.078 2 E HN 0.757 nan 8.360 nan 0.000 0.396 3 H N 3.320 122.184 119.070 -0.344 0.000 2.519 3 H HA 0.354 4.905 4.556 -0.008 0.000 0.316 3 H C -1.276 173.990 175.328 -0.104 0.000 1.065 3 H CA -0.573 55.379 56.048 -0.160 0.000 1.264 3 H CB 0.802 30.610 29.762 0.078 0.000 1.413 3 H HN 0.170 nan 8.280 nan 0.000 0.465 4 V N 5.396 125.012 119.914 -0.496 0.000 2.417 4 V HA 0.439 4.554 4.120 -0.008 0.000 0.291 4 V C 0.213 176.061 176.094 -0.410 0.000 1.024 4 V CA -0.541 61.560 62.300 -0.332 0.000 0.861 4 V CB 1.404 33.103 31.823 -0.207 0.000 0.985 4 V HN 0.922 nan 8.190 nan 0.000 0.436 5 T N 3.660 118.084 114.554 -0.217 0.000 2.900 5 T HA 0.697 5.042 4.350 -0.008 0.000 0.303 5 T C -1.494 173.176 174.700 -0.051 0.000 1.142 5 T CA -0.324 61.707 62.100 -0.114 0.000 1.007 5 T CB 1.875 70.743 68.868 -0.000 0.000 1.156 5 T HN 0.372 nan 8.240 nan 0.000 0.490 6 V N 5.286 125.172 119.914 -0.046 0.000 2.487 6 V HA 0.646 4.761 4.120 -0.008 0.000 0.298 6 V C -0.016 176.019 176.094 -0.098 0.000 1.028 6 V CA -0.834 61.431 62.300 -0.059 0.000 0.860 6 V CB 0.948 32.737 31.823 -0.056 0.000 0.991 6 V HN 0.862 nan 8.190 nan 0.000 0.427 7 I N 2.799 123.280 120.570 -0.147 0.000 2.603 7 I HA 0.807 4.972 4.170 -0.008 0.000 0.300 7 I C -2.795 173.129 176.117 -0.320 0.000 1.017 7 I CA -2.809 58.290 61.300 -0.335 0.000 1.098 7 I CB 2.299 40.052 38.000 -0.410 0.000 1.279 7 I HN 0.338 nan 8.210 nan 0.000 0.437 8 P HA 0.118 nan 4.420 nan 0.000 0.271 8 P C -0.835 176.397 177.300 -0.114 0.000 1.216 8 P CA -0.188 62.789 63.100 -0.205 0.000 0.776 8 P CB 0.383 32.002 31.700 -0.136 0.000 0.881 9 N N 1.737 120.405 118.700 -0.053 0.000 2.892 9 N HA 0.062 4.797 4.740 -0.008 0.000 0.300 9 N C -1.047 174.484 175.510 0.034 0.000 1.211 9 N CA 0.349 53.394 53.050 -0.009 0.000 1.158 9 N CB -0.800 37.670 38.487 -0.029 0.000 1.455 9 N HN 0.191 nan 8.380 nan 0.000 0.524 10 T N 0.980 115.595 114.554 0.101 0.000 2.879 10 T HA 0.296 4.641 4.350 -0.008 0.000 0.290 10 T C -0.352 174.441 174.700 0.154 0.000 0.993 10 T CA -0.585 61.596 62.100 0.134 0.000 0.975 10 T CB 1.490 70.464 68.868 0.176 0.000 0.981 10 T HN -0.105 nan 8.240 nan 0.000 0.439 11 V N 2.670 122.642 119.914 0.097 0.000 2.498 11 V HA 0.606 4.721 4.120 -0.008 0.000 0.279 11 V C 1.272 177.399 176.094 0.056 0.000 1.048 11 V CA 0.705 63.051 62.300 0.076 0.000 0.967 11 V CB 0.888 32.744 31.823 0.054 0.000 0.988 11 V HN 1.274 nan 8.190 nan 0.000 0.473 12 G N 3.950 112.773 108.800 0.038 0.000 2.131 12 G HA2 -0.161 3.794 3.960 -0.008 0.000 0.223 12 G HA3 -0.161 3.794 3.960 -0.008 0.000 0.223 12 G C -0.235 174.647 174.900 -0.029 0.000 0.990 12 G CA -0.050 45.057 45.100 0.012 0.000 0.671 12 G HN 0.810 nan 8.290 nan 0.000 0.521 13 V N 1.498 121.360 119.914 -0.087 0.000 2.409 13 V HA 0.570 4.685 4.120 -0.008 0.000 0.291 13 V C -2.075 173.743 176.094 -0.460 0.000 1.020 13 V CA -1.879 60.242 62.300 -0.299 0.000 0.848 13 V CB 2.128 33.694 31.823 -0.427 0.000 0.990 13 V HN 0.163 nan 8.190 nan 0.000 0.430 14 P HA 0.373 nan 4.420 nan 0.000 0.287 14 P C -1.408 175.745 177.300 -0.244 0.000 1.307 14 P CA -0.246 62.747 63.100 -0.178 0.000 0.777 14 P CB 0.190 31.879 31.700 -0.019 0.000 0.883 15 Y N 1.968 122.325 120.300 0.094 0.000 2.342 15 Y HA 0.373 4.918 4.550 -0.008 0.000 0.334 15 Y C 1.138 177.112 175.900 0.124 0.000 1.067 15 Y CA -0.388 57.774 58.100 0.102 0.000 1.128 15 Y CB 1.617 40.130 38.460 0.089 0.000 1.200 15 Y HN 0.074 nan 8.280 nan 0.000 0.464 16 K N 1.871 122.448 120.400 0.294 0.000 2.159 16 K HA 0.475 4.790 4.320 -0.008 0.000 0.266 16 K C -0.574 176.205 176.600 0.297 0.000 0.975 16 K CA -0.512 55.933 56.287 0.264 0.000 0.865 16 K CB 2.068 34.718 32.500 0.250 0.000 1.087 16 K HN 0.663 nan 8.250 nan 0.000 0.446 17 T N 2.441 117.133 114.554 0.231 0.000 2.881 17 T HA 0.358 4.703 4.350 -0.008 0.000 0.290 17 T C -1.470 173.217 174.700 -0.021 0.000 1.000 17 T CA -0.771 61.435 62.100 0.178 0.000 0.978 17 T CB 0.780 69.800 68.868 0.254 0.000 0.997 17 T HN 0.351 nan 8.240 nan 0.000 0.443 18 L N 6.703 127.822 121.223 -0.174 0.000 2.257 18 L HA 0.644 4.979 4.340 -0.008 0.000 0.290 18 L C -0.761 176.021 176.870 -0.147 0.000 1.044 18 L CA -0.234 54.398 54.840 -0.346 0.000 0.810 18 L CB 0.912 42.549 42.059 -0.703 0.000 1.193 18 L HN 0.465 nan 8.230 nan 0.000 0.425 19 V N 5.290 125.080 119.914 -0.207 0.000 2.364 19 V HA 0.338 4.453 4.120 -0.008 0.000 0.272 19 V C -0.087 176.016 176.094 0.014 0.000 1.036 19 V CA -0.458 61.759 62.300 -0.139 0.000 0.880 19 V CB 0.999 32.722 31.823 -0.166 0.000 0.991 19 V HN 0.833 nan 8.190 nan 0.000 0.460 20 N N 3.954 122.685 118.700 0.051 0.000 2.682 20 N HA 0.290 5.025 4.740 -0.008 0.000 0.252 20 N C -0.361 175.016 175.510 -0.221 0.000 1.081 20 N CA -0.520 52.510 53.050 -0.033 0.000 0.844 20 N CB 0.791 39.283 38.487 0.009 0.000 1.167 20 N HN 0.633 nan 8.380 nan 0.000 0.523 21 R N 3.460 123.689 120.500 -0.452 0.000 2.234 21 R HA 0.360 4.695 4.340 -0.008 0.000 0.324 21 R C -2.340 173.811 176.300 -0.248 0.000 1.054 21 R CA -1.653 53.970 56.100 -0.795 0.000 0.912 21 R CB 0.525 30.030 30.300 -1.325 0.000 1.030 21 R HN 0.341 nan 8.270 nan 0.000 0.455 22 P HA 0.015 nan 4.420 nan 0.000 0.260 22 P C 0.278 177.585 177.300 0.012 0.000 1.185 22 P CA 0.929 64.008 63.100 -0.034 0.000 0.763 22 P CB 0.822 32.514 31.700 -0.014 0.000 0.776 23 G N 1.629 110.399 108.800 -0.051 0.000 2.195 23 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.246 23 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.246 23 G C -0.368 174.320 174.900 -0.355 0.000 0.984 23 G CA -0.371 44.616 45.100 -0.188 0.000 0.633 23 G HN 0.471 nan 8.290 nan 0.000 0.525 24 Y N 0.757 120.995 120.300 -0.103 0.000 2.429 24 Y HA 0.695 5.240 4.550 -0.008 0.000 0.342 24 Y C 0.837 176.726 175.900 -0.020 0.000 1.004 24 Y CA -0.311 57.754 58.100 -0.058 0.000 1.075 24 Y CB 2.015 40.416 38.460 -0.098 0.000 1.214 24 Y HN 0.132 nan 8.280 nan 0.000 0.455 25 S N 3.951 119.742 115.700 0.151 0.000 2.558 25 S HA 0.117 4.583 4.470 -0.008 0.000 0.293 25 S C -2.384 172.276 174.600 0.100 0.000 1.292 25 S CA -1.012 57.240 58.200 0.087 0.000 1.063 25 S CB 0.089 63.326 63.200 0.061 0.000 0.831 25 S HN 0.313 nan 8.310 nan 0.000 0.499 26 P HA 0.152 nan 4.420 nan 0.000 0.268 26 P C -0.575 176.730 177.300 0.009 0.000 1.208 26 P CA 0.007 63.124 63.100 0.028 0.000 0.777 26 P CB 0.378 32.079 31.700 0.001 0.000 0.875 27 M N 1.940 121.531 119.600 -0.016 0.000 2.395 27 M HA 0.414 4.890 4.480 -0.008 0.000 0.307 27 M C -1.690 174.563 176.300 -0.079 0.000 1.091 27 M CA -0.911 54.351 55.300 -0.063 0.000 0.919 27 M CB 1.800 34.332 32.600 -0.114 0.000 1.662 27 M HN -0.058 nan 8.290 nan 0.000 0.440 28 V N 5.907 125.790 119.914 -0.051 0.000 2.417 28 V HA 0.532 4.647 4.120 -0.008 0.000 0.291 28 V C -0.685 175.417 176.094 0.013 0.000 1.024 28 V CA -0.624 61.668 62.300 -0.013 0.000 0.861 28 V CB 1.684 33.544 31.823 0.062 0.000 0.985 28 V HN 0.778 nan 8.190 nan 0.000 0.436 29 L N 3.982 125.227 121.223 0.037 0.000 2.341 29 L HA 0.578 4.913 4.340 -0.008 0.000 0.278 29 L C -0.032 176.912 176.870 0.122 0.000 1.005 29 L CA -0.330 54.561 54.840 0.086 0.000 0.818 29 L CB 2.124 44.243 42.059 0.099 0.000 1.259 29 L HN 0.651 nan 8.230 nan 0.000 0.418 30 E N 4.273 124.544 120.200 0.118 0.000 2.146 30 E HA 0.486 4.831 4.350 -0.008 0.000 0.282 30 E C -1.215 175.464 176.600 0.131 0.000 0.989 30 E CA -0.489 55.984 56.400 0.123 0.000 0.799 30 E CB 1.029 30.779 29.700 0.083 0.000 1.088 30 E HN 0.501 nan 8.360 nan 0.000 0.397 31 M N 3.603 123.302 119.600 0.165 0.000 2.311 31 M HA 0.348 4.823 4.480 -0.008 0.000 0.325 31 M C -0.694 175.710 176.300 0.174 0.000 1.061 31 M CA -0.535 54.865 55.300 0.167 0.000 0.957 31 M CB 2.181 34.900 32.600 0.198 0.000 1.646 31 M HN 0.418 nan 8.290 nan 0.000 0.434 32 E N 3.191 123.461 120.200 0.116 0.000 2.263 32 E HA 0.445 4.790 4.350 -0.008 0.000 0.268 32 E C -1.735 174.914 176.600 0.082 0.000 0.884 32 E CA -0.573 55.882 56.400 0.093 0.000 0.766 32 E CB 1.950 31.670 29.700 0.033 0.000 1.196 32 E HN 0.671 nan 8.360 nan 0.000 0.416 33 L N 6.089 127.378 121.223 0.110 0.000 2.315 33 L HA 0.164 4.499 4.340 -0.008 0.000 0.283 33 L C 1.122 178.019 176.870 0.046 0.000 1.089 33 L CA -0.005 54.881 54.840 0.076 0.000 0.833 33 L CB 0.543 42.661 42.059 0.099 0.000 1.170 33 L HN 0.686 nan 8.230 nan 0.000 0.442 34 L N 2.170 123.405 121.223 0.021 0.000 2.127 34 L HA 0.066 4.401 4.340 -0.008 0.000 0.203 34 L C 0.683 177.560 176.870 0.011 0.000 1.080 34 L CA 0.533 55.379 54.840 0.010 0.000 0.768 34 L CB -0.050 42.006 42.059 -0.006 0.000 0.924 34 L HN 0.756 nan 8.230 nan 0.000 0.444 35 S N -1.518 114.188 115.700 0.009 0.000 2.548 35 S HA 0.546 5.011 4.470 -0.008 0.000 0.278 35 S C -1.013 173.594 174.600 0.011 0.000 1.150 35 S CA -0.886 57.320 58.200 0.011 0.000 0.907 35 S CB 1.790 64.991 63.200 0.001 0.000 1.108 35 S HN -0.201 nan 8.310 nan 0.000 0.459 36 V N 2.725 122.653 119.914 0.023 0.000 2.350 36 V HA 0.568 4.683 4.120 -0.008 0.000 0.285 36 V C -0.231 175.884 176.094 0.035 0.000 1.014 36 V CA -0.322 61.995 62.300 0.028 0.000 0.831 36 V CB 1.362 33.208 31.823 0.039 0.000 1.000 36 V HN 1.010 nan 8.190 nan 0.000 0.433 37 T N 6.770 121.339 114.554 0.025 0.000 2.771 37 T HA 0.630 4.975 4.350 -0.008 0.000 0.281 37 T C -0.272 174.462 174.700 0.057 0.000 0.982 37 T CA -0.245 61.876 62.100 0.035 0.000 0.978 37 T CB 0.954 69.826 68.868 0.008 0.000 0.930 37 T HN 0.367 nan 8.240 nan 0.000 0.447 38 L N 3.434 124.709 121.223 0.087 0.000 2.313 38 L HA 0.413 4.748 4.340 -0.008 0.000 0.273 38 L C 0.481 177.419 176.870 0.112 0.000 1.028 38 L CA -0.432 54.471 54.840 0.106 0.000 0.871 38 L CB 0.941 43.073 42.059 0.122 0.000 1.242 38 L HN 0.598 nan 8.230 nan 0.000 0.434 39 E N 6.134 126.374 120.200 0.068 0.000 2.046 39 E HA 0.301 4.646 4.350 -0.008 0.000 0.279 39 E C -2.334 174.252 176.600 -0.023 0.000 0.989 39 E CA -1.889 54.518 56.400 0.012 0.000 0.798 39 E CB 1.238 30.947 29.700 0.016 0.000 1.086 39 E HN 0.212 nan 8.360 nan 0.000 0.399 40 P HA 0.069 nan 4.420 nan 0.000 0.278 40 P C -0.732 176.506 177.300 -0.103 0.000 1.238 40 P CA -0.433 62.596 63.100 -0.118 0.000 0.794 40 P CB 0.994 32.539 31.700 -0.258 0.000 0.955 41 T N 3.648 118.192 114.554 -0.016 0.000 2.738 41 T HA 0.269 4.614 4.350 -0.008 0.000 0.293 41 T C 0.534 175.287 174.700 0.088 0.000 0.913 41 T CA -0.083 62.037 62.100 0.033 0.000 1.103 41 T CB -0.378 68.528 68.868 0.064 0.000 0.880 41 T HN 0.185 nan 8.240 nan 0.000 0.526 42 L N 2.438 123.666 121.223 0.009 0.000 2.379 42 L HA 0.611 4.946 4.340 -0.008 0.000 0.269 42 L C 0.700 177.686 176.870 0.193 0.000 1.084 42 L CA -0.607 54.243 54.840 0.017 0.000 0.802 42 L CB 1.466 43.361 42.059 -0.274 0.000 1.175 42 L HN 0.519 nan 8.230 nan 0.000 0.448 43 S N 2.298 118.173 115.700 0.293 0.000 2.673 43 S HA 0.331 4.796 4.470 -0.008 0.000 0.256 43 S C -0.913 173.865 174.600 0.296 0.000 1.141 43 S CA -0.595 57.784 58.200 0.299 0.000 1.109 43 S CB 0.784 64.213 63.200 0.383 0.000 1.101 43 S HN 0.414 nan 8.310 nan 0.000 0.471 44 L N 4.572 125.947 121.223 0.252 0.000 2.462 44 L HA 0.363 4.698 4.340 -0.008 0.000 0.272 44 L C 0.648 177.523 176.870 0.010 0.000 1.166 44 L CA 0.812 55.640 54.840 -0.019 0.000 0.880 44 L CB 0.549 42.543 42.059 -0.109 0.000 1.142 44 L HN 0.576 nan 8.230 nan 0.000 0.473 45 D N 3.410 123.772 120.400 -0.064 0.000 2.214 45 D HA 0.081 4.716 4.640 -0.008 0.000 0.217 45 D C -0.606 175.781 176.300 0.145 0.000 0.973 45 D CA 1.734 55.805 54.000 0.117 0.000 0.880 45 D CB 0.118 41.035 40.800 0.195 0.000 1.031 45 D HN 0.595 nan 8.370 nan 0.000 0.468 46 Y N -1.051 119.090 120.300 -0.265 0.000 2.750 46 Y HA 0.512 5.057 4.550 -0.008 0.000 0.335 46 Y C -1.588 174.074 175.900 -0.397 0.000 1.252 46 Y CA -1.904 55.942 58.100 -0.424 0.000 1.064 46 Y CB 0.588 38.480 38.460 -0.947 0.000 1.321 46 Y HN -0.150 nan 8.280 nan 0.000 0.451 47 I N -0.627 119.848 120.570 -0.157 0.000 2.740 47 I HA 0.892 5.057 4.170 -0.008 0.000 0.303 47 I C -0.707 175.353 176.117 -0.095 0.000 1.044 47 I CA -0.741 60.457 61.300 -0.170 0.000 1.064 47 I CB 2.277 40.186 38.000 -0.152 0.000 1.249 47 I HN 0.804 nan 8.210 nan 0.000 0.433 48 T N 4.030 118.484 114.554 -0.167 0.000 2.893 48 T HA 0.813 5.158 4.350 -0.008 0.000 0.293 48 T C -0.567 173.877 174.700 -0.427 0.000 1.027 48 T CA -0.223 61.720 62.100 -0.262 0.000 0.988 48 T CB 0.749 69.369 68.868 -0.412 0.000 1.043 48 T HN 1.104 nan 8.240 nan 0.000 0.461 49 c N 2.161 120.454 118.600 -0.510 0.000 3.275 49 c HA 0.757 5.323 4.570 -0.008 0.000 0.373 49 c C -0.110 173.706 174.090 -0.457 0.000 1.934 49 c CA -1.040 54.748 56.329 -0.902 0.000 1.228 49 c CB 0.694 42.932 42.510 -0.454 0.000 2.317 49 c HN 0.916 nan 8.230 nan 0.000 0.437 50 E N 0.433 120.477 120.200 -0.260 0.000 2.354 50 E HA 0.451 4.796 4.350 -0.008 0.000 0.269 50 E C -1.057 175.521 176.600 -0.038 0.000 1.036 50 E CA -0.181 56.199 56.400 -0.033 0.000 0.876 50 E CB 0.633 30.346 29.700 0.022 0.000 1.009 50 E HN 0.610 nan 8.360 nan 0.000 0.416 51 Y N 1.734 122.036 120.300 0.002 0.000 2.354 51 Y HA 0.442 4.987 4.550 -0.008 0.000 0.322 51 Y C -0.466 175.423 175.900 -0.018 0.000 1.253 51 Y CA -1.049 57.035 58.100 -0.025 0.000 1.272 51 Y CB 0.685 39.125 38.460 -0.034 0.000 1.255 51 Y HN 0.208 nan 8.280 nan 0.000 0.500 52 K N 1.637 122.149 120.400 0.187 0.000 2.450 52 K HA 0.331 4.646 4.320 -0.008 0.000 0.257 52 K C -1.322 175.322 176.600 0.073 0.000 0.953 52 K CA -0.572 55.764 56.287 0.081 0.000 0.844 52 K CB 1.163 33.670 32.500 0.011 0.000 1.103 52 K HN 0.922 nan 8.250 nan 0.000 0.429 53 T N 3.442 118.039 114.554 0.073 0.000 2.782 53 T HA 0.120 4.465 4.350 -0.008 0.000 0.298 53 T C -0.044 174.554 174.700 -0.170 0.000 0.944 53 T CA -0.418 61.635 62.100 -0.077 0.000 1.001 53 T CB 0.360 69.165 68.868 -0.105 0.000 0.932 53 T HN 0.236 nan 8.240 nan 0.000 0.524 54 V N 6.197 125.930 119.914 -0.301 0.000 2.405 54 V HA 0.262 4.377 4.120 -0.008 0.000 0.264 54 V C 0.216 176.183 176.094 -0.213 0.000 1.048 54 V CA -0.261 61.863 62.300 -0.294 0.000 0.966 54 V CB -0.235 31.312 31.823 -0.461 0.000 1.015 54 V HN 0.728 nan 8.190 nan 0.000 0.477 55 I N 8.233 128.741 120.570 -0.104 0.000 2.420 55 I HA 0.415 4.580 4.170 -0.008 0.000 0.282 55 I C -1.637 174.484 176.117 0.007 0.000 1.019 55 I CA -1.447 59.822 61.300 -0.053 0.000 1.130 55 I CB 1.489 39.449 38.000 -0.066 0.000 1.262 55 I HN 0.493 nan 8.210 nan 0.000 0.454 56 P HA 0.304 nan 4.420 nan 0.000 0.279 56 P C -0.298 177.035 177.300 0.054 0.000 1.282 56 P CA -0.550 62.582 63.100 0.053 0.000 0.788 56 P CB 0.560 32.304 31.700 0.073 0.000 1.139 57 S N 1.579 117.314 115.700 0.057 0.000 2.537 57 S HA 0.169 4.634 4.470 -0.008 0.000 0.286 57 S C -1.866 172.780 174.600 0.077 0.000 1.299 57 S CA -0.454 57.780 58.200 0.057 0.000 1.067 57 S CB -0.746 62.486 63.200 0.053 0.000 0.864 57 S HN 0.404 nan 8.310 nan 0.000 0.494 58 P HA 0.064 nan 4.420 nan 0.000 0.276 58 P C -0.962 176.411 177.300 0.122 0.000 1.235 58 P CA -0.353 62.801 63.100 0.089 0.000 0.772 58 P CB 0.248 31.983 31.700 0.058 0.000 0.871 59 Y N 4.227 124.548 120.300 0.035 0.000 2.624 59 Y HA 0.192 4.737 4.550 -0.008 0.000 0.354 59 Y C -0.383 175.551 175.900 0.058 0.000 1.051 59 Y CA -0.428 57.699 58.100 0.045 0.000 1.377 59 Y CB -0.000 38.488 38.460 0.048 0.000 1.168 59 Y HN 0.059 nan 8.280 nan 0.000 0.525 60 V N 7.632 127.389 119.914 -0.261 0.000 2.368 60 V HA 0.205 4.321 4.120 -0.008 0.000 0.266 60 V C 0.115 175.996 176.094 -0.355 0.000 1.045 60 V CA -0.890 61.281 62.300 -0.214 0.000 0.899 60 V CB 0.665 32.416 31.823 -0.120 0.000 1.006 60 V HN 0.476 nan 8.190 nan 0.000 0.470 61 K N 4.107 124.281 120.400 -0.376 0.000 2.264 61 K HA 0.367 4.682 4.320 -0.008 0.000 0.277 61 K C -0.729 175.818 176.600 -0.089 0.000 1.067 61 K CA -0.250 55.852 56.287 -0.309 0.000 0.900 61 K CB 0.980 33.339 32.500 -0.236 0.000 1.124 61 K HN 0.746 nan 8.250 nan 0.000 0.469 62 c N 2.407 120.975 118.600 -0.054 0.000 2.435 62 c HA 0.187 4.752 4.570 -0.008 0.000 0.375 62 c C 0.854 174.953 174.090 0.015 0.000 1.281 62 c CA -0.733 55.589 56.329 -0.012 0.000 1.963 62 c CB -0.821 41.656 42.510 -0.055 0.000 2.490 62 c HN 0.950 nan 8.230 nan 0.000 0.557 63 c N 3.319 121.949 118.600 0.051 0.000 4.167 63 c HA 0.126 4.691 4.570 -0.008 0.000 0.302 63 c C 0.910 175.027 174.090 0.045 0.000 1.384 63 c CA 0.901 57.270 56.329 0.067 0.000 2.041 63 c CB -2.769 39.803 42.510 0.103 0.000 1.303 63 c HN 1.452 nan 8.230 nan 0.000 0.718 64 G N -0.937 107.885 108.800 0.036 0.000 2.451 64 G HA2 0.641 4.597 3.960 -0.008 0.000 0.292 64 G HA3 0.641 4.597 3.960 -0.008 0.000 0.292 64 G C -1.062 173.861 174.900 0.037 0.000 1.427 64 G CA 0.179 45.301 45.100 0.037 0.000 0.792 64 G HN 0.330 nan 8.290 nan 0.000 0.498 65 T N 0.542 115.124 114.554 0.048 0.000 2.794 65 T HA 0.716 5.061 4.350 -0.008 0.000 0.280 65 T C 0.411 175.160 174.700 0.082 0.000 0.987 65 T CA 0.261 62.392 62.100 0.051 0.000 0.993 65 T CB 1.560 70.452 68.868 0.039 0.000 0.939 65 T HN 1.206 nan 8.240 nan 0.000 0.449 66 A N 2.997 125.873 122.820 0.093 0.000 2.304 66 A HA 0.656 4.971 4.320 -0.008 0.000 0.301 66 A C -0.119 177.520 177.584 0.092 0.000 1.132 66 A CA -0.717 51.415 52.037 0.159 0.000 0.819 66 A CB 0.496 19.617 19.000 0.202 0.000 1.094 66 A HN 0.846 nan 8.150 nan 0.000 0.492 67 E N 0.520 120.772 120.200 0.087 0.000 2.199 67 E HA 0.357 4.702 4.350 -0.008 0.000 0.265 67 E C -1.417 175.203 176.600 0.033 0.000 0.882 67 E CA -0.502 55.922 56.400 0.041 0.000 0.759 67 E CB 1.741 31.459 29.700 0.029 0.000 1.148 67 E HN 0.639 nan 8.360 nan 0.000 0.412 68 c N 3.332 121.943 118.600 0.019 0.000 2.514 68 c HA 0.264 4.829 4.570 -0.008 0.000 0.392 68 c C 0.269 174.385 174.090 0.045 0.000 1.294 68 c CA -0.287 56.062 56.329 0.032 0.000 1.957 68 c CB -0.298 42.213 42.510 0.001 0.000 2.541 68 c HN 0.613 nan 8.230 nan 0.000 0.569 69 K N 2.785 123.229 120.400 0.072 0.000 2.221 69 K HA 0.178 4.493 4.320 -0.008 0.000 0.258 69 K C -0.382 176.266 176.600 0.080 0.000 0.944 69 K CA -0.410 55.903 56.287 0.043 0.000 0.823 69 K CB 0.854 33.352 32.500 -0.003 0.000 1.113 69 K HN 0.753 nan 8.250 nan 0.000 0.431 70 D N 4.076 124.499 120.400 0.039 0.000 2.358 70 D HA 0.038 4.673 4.640 -0.008 0.000 0.258 70 D C -0.924 175.300 176.300 -0.127 0.000 1.223 70 D CA 0.505 54.524 54.000 0.032 0.000 0.886 70 D CB 0.609 41.421 40.800 0.019 0.000 1.120 70 D HN 0.337 nan 8.370 nan 0.000 0.482 71 K N 2.966 123.144 120.400 -0.370 0.000 2.182 71 K HA 0.162 4.477 4.320 -0.008 0.000 0.262 71 K C -0.094 176.255 176.600 -0.419 0.000 0.957 71 K CA -0.885 55.058 56.287 -0.574 0.000 0.842 71 K CB 1.231 33.072 32.500 -1.099 0.000 1.099 71 K HN 0.218 nan 8.250 nan 0.000 0.438 72 N N 3.696 122.230 118.700 -0.277 0.000 2.895 72 N HA 0.130 4.865 4.740 -0.008 0.000 0.277 72 N C -1.432 173.961 175.510 -0.195 0.000 1.185 72 N CA 0.115 53.059 53.050 -0.177 0.000 1.106 72 N CB -0.215 38.198 38.487 -0.123 0.000 1.422 72 N HN 0.391 nan 8.380 nan 0.000 0.521 73 L N 2.000 123.106 121.223 -0.195 0.000 2.388 73 L HA 0.602 4.937 4.340 -0.008 0.000 0.264 73 L C -2.203 174.664 176.870 -0.005 0.000 0.998 73 L CA -2.306 52.440 54.840 -0.158 0.000 0.817 73 L CB 2.364 44.232 42.059 -0.319 0.000 1.338 73 L HN 0.248 nan 8.230 nan 0.000 0.414 74 P HA 0.138 nan 4.420 nan 0.000 0.271 74 P C -0.613 176.700 177.300 0.023 0.000 1.226 74 P CA 0.079 63.181 63.100 0.004 0.000 0.765 74 P CB 0.454 32.144 31.700 -0.017 0.000 0.835 75 D N 0.471 120.853 120.400 -0.030 0.000 2.837 75 D HA -0.247 4.388 4.640 -0.008 0.000 0.230 75 D C -0.475 175.836 176.300 0.018 0.000 1.152 75 D CA 0.701 54.670 54.000 -0.052 0.000 0.736 75 D CB -1.569 39.145 40.800 -0.144 0.000 1.084 75 D HN 0.444 nan 8.370 nan 0.000 0.429 76 Y N 0.877 121.158 120.300 -0.033 0.000 2.569 76 Y HA 0.263 4.808 4.550 -0.008 0.000 0.332 76 Y C 0.121 176.003 175.900 -0.029 0.000 1.120 76 Y CA 0.231 58.324 58.100 -0.012 0.000 1.416 76 Y CB 0.540 38.982 38.460 -0.029 0.000 1.210 76 Y HN -0.137 nan 8.280 nan 0.000 0.528 77 S N 5.510 120.848 115.700 -0.603 0.000 2.500 77 S HA 0.605 5.070 4.470 -0.008 0.000 0.301 77 S C -1.414 172.787 174.600 -0.665 0.000 1.092 77 S CA -0.727 57.184 58.200 -0.480 0.000 1.030 77 S CB 1.422 64.474 63.200 -0.247 0.000 1.031 77 S HN 0.770 nan 8.310 nan 0.000 0.483 78 c N 3.275 121.604 118.600 -0.451 0.000 2.608 78 c HA 0.766 5.331 4.570 -0.008 0.000 0.325 78 c C -1.092 172.866 174.090 -0.220 0.000 1.147 78 c CA -0.482 55.654 56.329 -0.321 0.000 1.359 78 c CB 0.789 43.153 42.510 -0.244 0.000 1.912 78 c HN 1.002 nan 8.230 nan 0.000 0.466 79 K N 3.912 124.165 120.400 -0.245 0.000 2.543 79 K HA 0.689 5.004 4.320 -0.008 0.000 0.255 79 K C -1.692 174.581 176.600 -0.545 0.000 0.934 79 K CA -0.505 55.531 56.287 -0.418 0.000 0.810 79 K CB 2.167 34.337 32.500 -0.549 0.000 1.315 79 K HN 0.481 nan 8.250 nan 0.000 0.433 80 V N 4.491 124.096 119.914 -0.515 0.000 2.384 80 V HA 0.462 4.577 4.120 -0.008 0.000 0.287 80 V C -0.947 174.880 176.094 -0.445 0.000 1.020 80 V CA -0.681 61.407 62.300 -0.354 0.000 0.850 80 V CB 0.668 32.414 31.823 -0.129 0.000 0.987 80 V HN 0.527 nan 8.190 nan 0.000 0.436 81 F N 2.907 122.863 119.950 0.011 0.000 2.404 81 F HA 0.541 5.063 4.527 -0.008 0.000 0.354 81 F C 1.031 176.840 175.800 0.015 0.000 1.122 81 F CA -0.623 57.383 58.000 0.010 0.000 1.080 81 F CB 1.546 40.550 39.000 0.006 0.000 1.131 81 F HN 0.540 nan 8.300 nan 0.000 0.471 82 T N -1.153 113.502 114.554 0.168 0.000 2.899 82 T HA 0.534 4.879 4.350 -0.008 0.000 0.284 82 T C 0.925 175.689 174.700 0.106 0.000 1.004 82 T CA -0.246 61.917 62.100 0.106 0.000 1.043 82 T CB 1.415 70.323 68.868 0.067 0.000 1.013 82 T HN 1.240 nan 8.240 nan 0.000 0.518 83 G N 0.428 109.276 108.800 0.080 0.000 2.273 83 G HA2 -0.135 3.820 3.960 -0.008 0.000 0.280 83 G HA3 -0.135 3.820 3.960 -0.008 0.000 0.280 83 G C 0.063 175.016 174.900 0.088 0.000 1.047 83 G CA 0.037 45.179 45.100 0.071 0.000 0.869 83 G HN 1.785 nan 8.290 nan 0.000 0.502 84 V N -2.895 117.081 119.914 0.103 0.000 2.644 84 V HA 0.783 4.898 4.120 -0.008 0.000 0.295 84 V C 0.004 176.189 176.094 0.151 0.000 1.053 84 V CA -1.374 60.992 62.300 0.110 0.000 0.987 84 V CB 1.794 33.671 31.823 0.090 0.000 1.006 84 V HN 0.649 nan 8.190 nan 0.000 0.472 85 Y N 5.770 126.056 120.300 -0.024 0.000 2.592 85 Y HA 0.561 5.106 4.550 -0.008 0.000 0.354 85 Y C -2.609 173.202 175.900 -0.149 0.000 1.063 85 Y CA -2.343 55.696 58.100 -0.102 0.000 1.205 85 Y CB 1.357 39.751 38.460 -0.110 0.000 1.106 85 Y HN 0.691 nan 8.280 nan 0.000 0.649 86 P HA 0.304 nan 4.420 nan 0.000 0.276 86 P C -1.126 175.952 177.300 -0.370 0.000 1.244 86 P CA 0.087 63.082 63.100 -0.174 0.000 0.801 86 P CB 1.436 33.080 31.700 -0.092 0.000 1.006 87 F N 0.220 120.132 119.950 -0.065 0.000 2.546 87 F HA 0.519 5.041 4.527 -0.008 0.000 0.320 87 F C 0.847 176.646 175.800 -0.001 0.000 1.076 87 F CA -0.636 57.338 58.000 -0.044 0.000 0.928 87 F CB 1.946 40.934 39.000 -0.020 0.000 1.189 87 F HN 0.092 nan 8.300 nan 0.000 0.465 88 M N 0.921 120.663 119.600 0.235 0.000 2.861 88 M HA 0.175 4.650 4.480 -0.008 0.000 0.294 88 M C 0.451 176.884 176.300 0.223 0.000 1.185 88 M CA -0.756 54.670 55.300 0.210 0.000 0.809 88 M CB 1.696 34.429 32.600 0.221 0.000 1.722 88 M HN 0.870 nan 8.290 nan 0.000 0.496 89 W N 1.099 122.447 121.300 0.080 0.000 2.304 89 W HA -0.110 4.545 4.660 -0.008 0.000 0.315 89 W C 1.056 177.616 176.519 0.068 0.000 1.233 89 W CA 2.083 59.463 57.345 0.059 0.000 1.261 89 W CB -0.427 29.059 29.460 0.042 0.000 1.150 89 W HN 0.563 nan 8.180 nan 0.000 0.494 90 G N -0.021 108.425 108.800 -0.591 0.000 3.949 90 G HA2 0.476 4.431 3.960 -0.008 0.000 0.295 90 G HA3 0.476 4.431 3.960 -0.008 0.000 0.295 90 G C 0.215 174.931 174.900 -0.306 0.000 1.286 90 G CA 0.122 44.681 45.100 -0.901 0.000 1.171 90 G HN 0.877 nan 8.290 nan 0.000 0.586 91 G N -0.539 108.203 108.800 -0.097 0.000 2.447 91 G HA2 0.408 4.364 3.960 -0.008 0.000 0.220 91 G HA3 0.408 4.364 3.960 -0.008 0.000 0.220 91 G C 0.152 175.163 174.900 0.184 0.000 1.261 91 G CA -0.304 44.860 45.100 0.106 0.000 1.000 91 G HN 1.354 nan 8.290 nan 0.000 0.515 92 A N -1.012 121.819 122.820 0.019 0.000 2.425 92 A HA 0.584 4.899 4.320 -0.008 0.000 0.249 92 A C 0.685 178.133 177.584 -0.228 0.000 1.084 92 A CA 1.042 52.812 52.037 -0.446 0.000 0.781 92 A CB 0.534 19.070 19.000 -0.774 0.000 1.019 92 A HN 1.807 nan 8.150 nan 0.000 0.490 93 Y N 1.340 121.415 120.300 -0.376 0.000 2.365 93 Y HA 0.059 4.604 4.550 -0.008 0.000 0.293 93 Y C 0.842 176.630 175.900 -0.187 0.000 1.119 93 Y CA 0.559 58.535 58.100 -0.206 0.000 1.203 93 Y CB 0.092 38.453 38.460 -0.165 0.000 1.026 93 Y HN 0.586 nan 8.280 nan 0.000 0.549 94 c N 0.345 118.785 118.600 -0.267 0.000 2.391 94 c HA 0.202 4.767 4.570 -0.008 0.000 0.339 94 c C 1.482 175.528 174.090 -0.073 0.000 1.205 94 c CA -1.102 55.117 56.329 -0.184 0.000 1.937 94 c CB 0.333 42.784 42.510 -0.098 0.000 2.341 94 c HN 0.567 nan 8.230 nan 0.000 0.516 95 F N 1.419 121.308 119.950 -0.101 0.000 2.149 95 F HA 0.092 4.614 4.527 -0.008 0.000 0.294 95 F C 1.581 177.411 175.800 0.051 0.000 1.095 95 F CA 0.838 58.821 58.000 -0.029 0.000 1.276 95 F CB -0.239 38.734 39.000 -0.045 0.000 1.023 95 F HN 0.518 nan 8.300 nan 0.000 0.480 96 c N 2.405 121.033 118.600 0.047 0.000 2.649 96 c HA 0.101 4.666 4.570 -0.008 0.000 0.377 96 c C 1.655 175.787 174.090 0.070 0.000 1.321 96 c CA 0.109 56.427 56.329 -0.018 0.000 2.368 96 c CB 0.604 43.163 42.510 0.080 0.000 2.597 96 c HN 0.677 nan 8.230 nan 0.000 0.678 97 D N -0.085 120.305 120.400 -0.018 0.000 2.514 97 D HA 0.041 4.676 4.640 -0.008 0.000 0.249 97 D C 1.289 177.574 176.300 -0.024 0.000 1.036 97 D CA 0.771 54.724 54.000 -0.079 0.000 0.911 97 D CB -0.094 40.506 40.800 -0.334 0.000 1.145 97 D HN 0.547 nan 8.370 nan 0.000 0.495 98 A N 0.921 123.730 122.820 -0.019 0.000 2.259 98 A HA 0.071 4.386 4.320 -0.008 0.000 0.213 98 A C 1.264 178.864 177.584 0.027 0.000 1.209 98 A CA 0.038 52.075 52.037 0.000 0.000 0.910 98 A CB 0.034 19.023 19.000 -0.018 0.000 0.946 98 A HN 0.204 nan 8.150 nan 0.000 0.497 99 E N 1.385 121.606 120.200 0.035 0.000 2.511 99 E HA 0.150 4.495 4.350 -0.008 0.000 0.214 99 E C -1.114 175.517 176.600 0.052 0.000 1.062 99 E CA -0.446 55.979 56.400 0.042 0.000 1.213 99 E CB -0.434 29.290 29.700 0.039 0.000 1.214 99 E HN 0.403 nan 8.360 nan 0.000 0.441 100 N N 1.488 120.224 118.700 0.061 0.000 2.361 100 N HA 0.317 5.052 4.740 -0.008 0.000 0.302 100 N C -0.319 175.223 175.510 0.054 0.000 1.074 100 N CA -0.282 52.800 53.050 0.055 0.000 0.850 100 N CB 2.009 40.536 38.487 0.066 0.000 1.228 100 N HN 0.184 nan 8.380 nan 0.000 0.491 101 T N -2.090 112.485 114.554 0.034 0.000 2.907 101 T HA 0.422 4.768 4.350 -0.008 0.000 0.292 101 T C -0.634 174.085 174.700 0.031 0.000 1.043 101 T CA -0.883 61.245 62.100 0.046 0.000 1.003 101 T CB 2.469 71.361 68.868 0.039 0.000 1.084 101 T HN 0.372 nan 8.240 nan 0.000 0.483 102 Q N 1.573 121.428 119.800 0.091 0.000 2.330 102 Q HA 0.548 4.883 4.340 -0.008 0.000 0.269 102 Q C -1.754 174.327 176.000 0.134 0.000 1.022 102 Q CA -0.912 54.953 55.803 0.103 0.000 0.796 102 Q CB 2.064 30.891 28.738 0.147 0.000 1.271 102 Q HN 0.798 nan 8.270 nan 0.000 0.450 103 L N 2.874 124.170 121.223 0.122 0.000 2.265 103 L HA 0.455 4.790 4.340 -0.008 0.000 0.289 103 L C -1.094 175.849 176.870 0.122 0.000 1.033 103 L CA 0.024 54.934 54.840 0.117 0.000 0.814 103 L CB 1.447 43.629 42.059 0.205 0.000 1.203 103 L HN 0.522 nan 8.230 nan 0.000 0.423 104 S N 4.558 120.308 115.700 0.084 0.000 2.449 104 S HA 0.510 4.975 4.470 -0.008 0.000 0.310 104 S C -1.005 173.594 174.600 -0.002 0.000 1.096 104 S CA -0.649 57.607 58.200 0.093 0.000 1.095 104 S CB 1.216 64.549 63.200 0.222 0.000 1.007 104 S HN 0.710 nan 8.310 nan 0.000 0.474 105 E N 1.303 121.498 120.200 -0.007 0.000 2.314 105 E HA 0.821 5.166 4.350 -0.008 0.000 0.272 105 E C -1.291 175.275 176.600 -0.056 0.000 0.884 105 E CA -1.341 55.010 56.400 -0.082 0.000 0.753 105 E CB 1.913 31.624 29.700 0.019 0.000 1.213 105 E HN 0.535 nan 8.360 nan 0.000 0.432 106 A N 2.638 125.375 122.820 -0.137 0.000 2.566 106 A HA 0.574 4.890 4.320 -0.008 0.000 0.297 106 A C -1.470 176.109 177.584 -0.009 0.000 1.059 106 A CA -0.814 51.168 52.037 -0.092 0.000 0.691 106 A CB 1.429 20.297 19.000 -0.219 0.000 1.282 106 A HN 0.823 nan 8.150 nan 0.000 0.401 107 H N -0.175 118.883 119.070 -0.021 0.000 2.928 107 H HA 0.795 5.346 4.556 -0.008 0.000 0.371 107 H C -1.895 173.411 175.328 -0.036 0.000 1.186 107 H CA -1.002 55.059 56.048 0.021 0.000 1.134 107 H CB 1.350 31.197 29.762 0.142 0.000 1.824 107 H HN 0.437 nan 8.280 nan 0.000 0.554 108 V N 2.503 122.405 119.914 -0.021 0.000 2.435 108 V HA 0.293 4.408 4.120 -0.008 0.000 0.290 108 V C 0.094 176.194 176.094 0.011 0.000 1.030 108 V CA -0.368 61.879 62.300 -0.089 0.000 0.881 108 V CB 1.111 32.821 31.823 -0.188 0.000 0.983 108 V HN 0.949 nan 8.190 nan 0.000 0.445 109 E N 3.552 123.754 120.200 0.003 0.000 2.459 109 E HA 0.570 4.915 4.350 -0.008 0.000 0.275 109 E C -1.213 175.410 176.600 0.039 0.000 0.987 109 E CA -1.268 55.159 56.400 0.045 0.000 0.828 109 E CB 1.770 31.523 29.700 0.089 0.000 1.428 109 E HN 0.358 nan 8.360 nan 0.000 0.457 110 K N 0.819 121.234 120.400 0.026 0.000 2.401 110 K HA 0.150 4.465 4.320 -0.008 0.000 0.278 110 K C 0.014 176.617 176.600 0.006 0.000 1.018 110 K CA -0.048 56.244 56.287 0.008 0.000 0.981 110 K CB 1.269 33.759 32.500 -0.017 0.000 0.933 110 K HN 0.419 nan 8.250 nan 0.000 0.477 111 S N 1.490 117.189 115.700 -0.002 0.000 2.624 111 S HA 0.012 4.477 4.470 -0.008 0.000 0.263 111 S C 0.861 175.459 174.600 -0.003 0.000 1.287 111 S CA -0.336 57.862 58.200 -0.003 0.000 0.990 111 S CB 0.734 63.927 63.200 -0.011 0.000 0.950 111 S HN 0.538 nan 8.310 nan 0.000 0.561 112 E N 0.878 121.082 120.200 0.006 0.000 2.150 112 E HA -0.086 4.259 4.350 -0.008 0.000 0.193 112 E C 2.149 178.762 176.600 0.023 0.000 0.985 112 E CA 1.442 57.849 56.400 0.012 0.000 0.814 112 E CB -0.213 29.497 29.700 0.017 0.000 0.752 112 E HN 0.684 nan 8.360 nan 0.000 0.466 113 S N -0.147 115.572 115.700 0.031 0.000 2.447 113 S HA -0.166 4.299 4.470 -0.008 0.000 0.233 113 S C 2.025 176.667 174.600 0.070 0.000 1.006 113 S CA 0.811 59.047 58.200 0.060 0.000 0.957 113 S CB -0.756 62.488 63.200 0.075 0.000 0.773 113 S HN 0.354 nan 8.310 nan 0.000 0.507 114 c N 2.004 120.613 118.600 0.015 0.000 2.401 114 c HA -0.051 4.514 4.570 -0.008 0.000 0.286 114 c C 2.658 176.748 174.090 -0.001 0.000 1.332 114 c CA 1.002 57.320 56.329 -0.017 0.000 1.795 114 c CB -1.196 41.264 42.510 -0.082 0.000 1.922 114 c HN 0.654 nan 8.230 nan 0.000 0.520 115 K N -0.122 120.292 120.400 0.023 0.000 2.103 115 K HA -0.071 4.244 4.320 -0.008 0.000 0.204 115 K C 1.957 178.688 176.600 0.218 0.000 1.052 115 K CA 1.616 57.917 56.287 0.022 0.000 0.945 115 K CB -0.151 32.361 32.500 0.021 0.000 0.722 115 K HN 0.497 nan 8.250 nan 0.000 0.443 116 T N 0.352 115.055 114.554 0.249 0.000 3.053 116 T HA 0.056 4.401 4.350 -0.008 0.000 0.236 116 T C 0.255 175.120 174.700 0.275 0.000 0.996 116 T CA 0.400 62.651 62.100 0.252 0.000 1.185 116 T CB 0.236 69.189 68.868 0.142 0.000 0.892 116 T HN -0.011 nan 8.240 nan 0.000 0.432 117 E N 2.088 122.454 120.200 0.276 0.000 2.046 117 E HA 0.461 4.806 4.350 -0.008 0.000 0.279 117 E C -1.136 175.632 176.600 0.280 0.000 0.989 117 E CA -0.262 56.329 56.400 0.319 0.000 0.798 117 E CB 0.369 30.293 29.700 0.374 0.000 1.086 117 E HN 0.508 nan 8.360 nan 0.000 0.399 118 F N -0.305 119.763 119.950 0.196 0.000 2.678 118 F HA 0.740 5.263 4.527 -0.007 0.000 0.308 118 F C -1.482 174.539 175.800 0.369 0.000 1.118 118 F CA -1.393 56.592 58.000 -0.025 0.000 0.959 118 F CB 1.053 39.992 39.000 -0.101 0.000 1.305 118 F HN 0.181 nan 8.300 nan 0.000 0.443 119 A N 1.685 124.764 122.820 0.431 0.000 2.318 119 A HA 0.750 5.065 4.320 -0.008 0.000 0.317 119 A C -1.009 176.675 177.584 0.166 0.000 1.159 119 A CA -0.721 51.564 52.037 0.414 0.000 0.799 119 A CB 0.980 20.239 19.000 0.432 0.000 1.194 119 A HN 0.750 nan 8.150 nan 0.000 0.479 120 S N 1.302 117.069 115.700 0.111 0.000 2.457 120 S HA 0.587 5.052 4.470 -0.008 0.000 0.289 120 S C 0.195 174.550 174.600 -0.408 0.000 1.163 120 S CA -0.237 57.856 58.200 -0.179 0.000 1.078 120 S CB 1.419 64.519 63.200 -0.165 0.000 0.987 120 S HN 1.190 nan 8.310 nan 0.000 0.482 121 A N 3.772 126.121 122.820 -0.785 0.000 2.294 121 A HA 0.625 4.940 4.320 -0.008 0.000 0.316 121 A C -1.025 176.084 177.584 -0.791 0.000 1.359 121 A CA -0.392 50.993 52.037 -1.086 0.000 0.956 121 A CB -0.196 17.549 19.000 -2.092 0.000 1.155 121 A HN 0.738 nan 8.150 nan 0.000 0.544 122 Y N 0.754 120.924 120.300 -0.217 0.000 2.496 122 Y HA 0.567 5.112 4.550 -0.009 0.000 0.331 122 Y C 0.882 176.842 175.900 0.100 0.000 1.140 122 Y CA -0.540 57.539 58.100 -0.035 0.000 1.166 122 Y CB 1.536 39.973 38.460 -0.038 0.000 1.249 122 Y HN 0.576 nan 8.280 nan 0.000 0.479 123 R N 1.511 122.152 120.500 0.234 0.000 2.320 123 R HA 0.644 4.979 4.340 -0.008 0.000 0.319 123 R C -0.976 175.223 176.300 -0.169 0.000 0.969 123 R CA -0.741 55.384 56.100 0.043 0.000 0.857 123 R CB 1.065 31.378 30.300 0.021 0.000 1.160 123 R HN 0.767 nan 8.270 nan 0.000 0.491 124 A N 4.004 126.721 122.820 -0.172 0.000 2.366 124 A HA 0.270 4.585 4.320 -0.008 0.000 0.272 124 A C -0.202 177.191 177.584 -0.319 0.000 1.135 124 A CA -0.183 51.733 52.037 -0.202 0.000 0.804 124 A CB 0.266 19.192 19.000 -0.123 0.000 1.064 124 A HN 0.721 nan 8.150 nan 0.000 0.499 125 H N 0.964 120.026 119.070 -0.013 0.000 3.547 125 H HA 0.328 4.879 4.556 -0.008 0.000 0.202 125 H C 0.102 175.423 175.328 -0.011 0.000 1.614 125 H CA -0.258 55.788 56.048 -0.004 0.000 1.663 125 H CB -0.094 29.667 29.762 -0.002 0.000 1.038 125 H HN 0.564 nan 8.280 nan 0.000 0.903 126 T N 1.658 116.303 114.554 0.152 0.000 2.817 126 T HA 0.322 4.667 4.350 -0.008 0.000 0.295 126 T C 0.308 175.037 174.700 0.048 0.000 0.958 126 T CA -0.425 61.717 62.100 0.069 0.000 1.157 126 T CB 0.039 68.934 68.868 0.046 0.000 0.898 126 T HN 0.528 nan 8.240 nan 0.000 0.536 127 A N 3.514 126.357 122.820 0.038 0.000 2.354 127 A HA 0.546 4.861 4.320 -0.008 0.000 0.269 127 A C 0.669 178.282 177.584 0.048 0.000 1.109 127 A CA -0.569 51.491 52.037 0.038 0.000 0.800 127 A CB 0.495 19.525 19.000 0.051 0.000 1.045 127 A HN 0.680 nan 8.150 nan 0.000 0.489 128 S N 0.896 116.632 115.700 0.060 0.000 2.457 128 S HA 0.601 5.066 4.470 -0.008 0.000 0.289 128 S C 0.048 174.730 174.600 0.137 0.000 1.163 128 S CA -0.059 58.200 58.200 0.099 0.000 1.078 128 S CB 0.482 63.753 63.200 0.118 0.000 0.987 128 S HN 1.412 nan 8.310 nan 0.000 0.482 129 A N 3.804 126.717 122.820 0.155 0.000 2.301 129 A HA 0.773 5.088 4.320 -0.008 0.000 0.312 129 A C -0.103 177.577 177.584 0.160 0.000 1.182 129 A CA -0.584 51.533 52.037 0.133 0.000 0.826 129 A CB 0.701 19.763 19.000 0.103 0.000 1.134 129 A HN 1.191 nan 8.150 nan 0.000 0.501 130 S N 0.356 116.088 115.700 0.054 0.000 2.536 130 S HA 0.840 5.305 4.470 -0.008 0.000 0.271 130 S C -0.660 173.915 174.600 -0.041 0.000 1.134 130 S CA -0.094 58.069 58.200 -0.061 0.000 0.897 130 S CB 1.533 64.571 63.200 -0.271 0.000 1.094 130 S HN 2.083 nan 8.310 nan 0.000 0.473 131 A N 1.762 124.556 122.820 -0.043 0.000 2.435 131 A HA 0.832 5.147 4.320 -0.008 0.000 0.304 131 A C -0.868 176.687 177.584 -0.047 0.000 1.064 131 A CA -0.882 51.140 52.037 -0.025 0.000 0.727 131 A CB 1.695 20.698 19.000 0.004 0.000 1.284 131 A HN 0.841 nan 8.150 nan 0.000 0.415 132 K N 1.825 122.201 120.400 -0.039 0.000 2.367 132 K HA 0.570 4.885 4.320 -0.008 0.000 0.263 132 K C -1.848 174.726 176.600 -0.043 0.000 1.000 132 K CA -0.438 55.818 56.287 -0.052 0.000 0.891 132 K CB 0.838 33.312 32.500 -0.044 0.000 1.117 132 K HN 0.593 nan 8.250 nan 0.000 0.443 133 L N 4.087 125.266 121.223 -0.074 0.000 2.341 133 L HA 0.462 4.797 4.340 -0.008 0.000 0.278 133 L C -0.726 176.087 176.870 -0.095 0.000 1.005 133 L CA -0.470 54.331 54.840 -0.065 0.000 0.818 133 L CB 1.483 43.502 42.059 -0.066 0.000 1.259 133 L HN 0.562 nan 8.230 nan 0.000 0.418 134 R N 4.319 124.793 120.500 -0.043 0.000 2.229 134 R HA 0.680 5.015 4.340 -0.008 0.000 0.328 134 R C -1.777 174.517 176.300 -0.011 0.000 1.009 134 R CA -0.493 55.585 56.100 -0.037 0.000 0.864 134 R CB 1.016 31.310 30.300 -0.010 0.000 1.085 134 R HN 0.553 nan 8.270 nan 0.000 0.453 135 V N 6.316 126.218 119.914 -0.020 0.000 2.487 135 V HA 0.252 4.368 4.120 -0.008 0.000 0.298 135 V C -0.422 175.730 176.094 0.097 0.000 1.028 135 V CA -0.946 61.388 62.300 0.056 0.000 0.860 135 V CB 1.541 33.407 31.823 0.072 0.000 0.991 135 V HN 0.666 nan 8.190 nan 0.000 0.427 136 L N 6.173 127.463 121.223 0.110 0.000 2.375 136 L HA 0.415 4.751 4.340 -0.008 0.000 0.276 136 L C -0.887 176.073 176.870 0.150 0.000 1.162 136 L CA 0.076 54.974 54.840 0.097 0.000 0.991 136 L CB -0.290 41.802 42.059 0.055 0.000 1.315 136 L HN 0.685 nan 8.230 nan 0.000 0.431 137 Y N 4.033 124.349 120.300 0.026 0.000 2.328 137 Y HA 0.335 4.880 4.550 -0.008 0.000 0.337 137 Y C 0.421 176.317 175.900 -0.007 0.000 0.966 137 Y CA -0.680 57.432 58.100 0.021 0.000 1.136 137 Y CB 0.790 39.294 38.460 0.074 0.000 1.170 137 Y HN 0.726 nan 8.280 nan 0.000 0.470 138 Q N 4.577 124.095 119.800 -0.470 0.000 2.475 138 Q HA -0.248 4.087 4.340 -0.008 0.000 0.280 138 Q C 1.008 176.895 176.000 -0.188 0.000 1.234 138 Q CA 1.057 56.610 55.803 -0.417 0.000 0.873 138 Q CB -1.654 26.729 28.738 -0.591 0.000 1.256 138 Q HN 1.384 nan 8.270 nan 0.000 0.475 139 G N -0.854 107.878 108.800 -0.113 0.000 2.184 139 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.264 139 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.264 139 G C -0.130 174.750 174.900 -0.033 0.000 0.975 139 G CA 0.282 45.345 45.100 -0.063 0.000 0.642 139 G HN 0.394 nan 8.290 nan 0.000 0.536 140 N N 0.353 119.045 118.700 -0.014 0.000 2.269 140 N HA 0.318 5.053 4.740 -0.008 0.000 0.304 140 N C -1.118 174.419 175.510 0.045 0.000 1.072 140 N CA -0.734 52.324 53.050 0.014 0.000 0.802 140 N CB 1.068 39.568 38.487 0.021 0.000 1.348 140 N HN 0.061 nan 8.380 nan 0.000 0.484 141 N N 1.751 120.469 118.700 0.030 0.000 2.430 141 N HA 0.300 5.035 4.740 -0.008 0.000 0.265 141 N C -0.233 175.291 175.510 0.022 0.000 1.100 141 N CA -0.117 52.950 53.050 0.028 0.000 0.961 141 N CB 0.893 39.385 38.487 0.009 0.000 1.075 141 N HN 0.514 nan 8.380 nan 0.000 0.478 142 I N -1.253 119.328 120.570 0.019 0.000 2.530 142 I HA 0.518 4.683 4.170 -0.008 0.000 0.297 142 I C -0.199 175.860 176.117 -0.095 0.000 1.011 142 I CA -0.679 60.607 61.300 -0.023 0.000 1.107 142 I CB 1.996 39.997 38.000 0.001 0.000 1.285 142 I HN 0.045 nan 8.210 nan 0.000 0.436 143 T N 5.221 119.710 114.554 -0.108 0.000 2.771 143 T HA 0.563 4.908 4.350 -0.008 0.000 0.281 143 T C -0.264 174.318 174.700 -0.197 0.000 0.982 143 T CA -0.487 61.533 62.100 -0.132 0.000 0.978 143 T CB 1.554 70.374 68.868 -0.080 0.000 0.930 143 T HN 0.430 nan 8.240 nan 0.000 0.447 144 V N 3.902 123.657 119.914 -0.264 0.000 2.409 144 V HA 0.466 4.581 4.120 -0.008 0.000 0.291 144 V C 0.071 176.055 176.094 -0.182 0.000 1.020 144 V CA -0.753 61.362 62.300 -0.309 0.000 0.848 144 V CB 1.721 33.179 31.823 -0.610 0.000 0.990 144 V HN 0.972 nan 8.190 nan 0.000 0.430 145 T N 4.596 119.074 114.554 -0.127 0.000 2.809 145 T HA 0.799 5.144 4.350 -0.008 0.000 0.296 145 T C -0.077 174.592 174.700 -0.053 0.000 1.015 145 T CA -0.233 61.814 62.100 -0.089 0.000 0.954 145 T CB 1.348 70.170 68.868 -0.077 0.000 0.950 145 T HN 0.980 nan 8.240 nan 0.000 0.450 146 A N 2.784 125.582 122.820 -0.037 0.000 2.594 146 A HA 0.753 5.068 4.320 -0.008 0.000 0.291 146 A C -1.700 175.937 177.584 0.088 0.000 1.105 146 A CA -0.926 51.176 52.037 0.109 0.000 0.694 146 A CB 0.972 19.983 19.000 0.018 0.000 1.291 146 A HN 0.684 nan 8.150 nan 0.000 0.410 147 Y N 0.607 121.097 120.300 0.316 0.000 2.442 147 Y HA 0.362 4.907 4.550 -0.008 0.000 0.330 147 Y C 1.229 177.195 175.900 0.111 0.000 1.129 147 Y CA 0.902 59.083 58.100 0.135 0.000 1.365 147 Y CB 1.056 39.547 38.460 0.051 0.000 1.233 147 Y HN 0.738 nan 8.280 nan 0.000 0.529 148 A N 3.735 126.677 122.820 0.204 0.000 3.063 148 A HA 0.095 4.411 4.320 -0.008 0.000 0.263 148 A C 0.674 178.332 177.584 0.123 0.000 1.736 148 A CA -0.220 51.896 52.037 0.132 0.000 1.408 148 A CB -1.095 17.957 19.000 0.087 0.000 1.108 148 A HN 0.830 nan 8.150 nan 0.000 0.621 149 N N 0.180 118.960 118.700 0.132 0.000 2.145 149 N HA 0.151 4.886 4.740 -0.008 0.000 0.219 149 N C 0.841 176.391 175.510 0.067 0.000 1.266 149 N CA 0.648 53.751 53.050 0.087 0.000 0.902 149 N CB -0.139 38.391 38.487 0.071 0.000 1.078 149 N HN 0.928 nan 8.380 nan 0.000 0.513 150 G N 0.781 109.628 108.800 0.078 0.000 2.176 150 G HA2 -0.304 3.651 3.960 -0.008 0.000 0.252 150 G HA3 -0.304 3.651 3.960 -0.008 0.000 0.252 150 G C 0.030 174.961 174.900 0.052 0.000 1.024 150 G CA 0.788 45.920 45.100 0.054 0.000 0.755 150 G HN 0.575 nan 8.290 nan 0.000 0.507 151 D N -1.857 118.592 120.400 0.081 0.000 2.272 151 D HA 0.047 4.682 4.640 -0.008 0.000 0.308 151 D C 0.802 177.179 176.300 0.128 0.000 1.104 151 D CA -0.064 53.983 54.000 0.077 0.000 0.939 151 D CB 0.025 40.857 40.800 0.054 0.000 1.733 151 D HN 0.451 nan 8.370 nan 0.000 0.517 152 H N 0.914 120.021 119.070 0.062 0.000 3.082 152 H HA 0.453 5.004 4.556 -0.008 0.000 0.275 152 H C -0.922 174.457 175.328 0.086 0.000 1.032 152 H CA -0.174 55.928 56.048 0.089 0.000 1.477 152 H CB 0.458 30.324 29.762 0.173 0.000 1.520 152 H HN 0.147 nan 8.280 nan 0.000 0.521 153 A N 5.711 128.475 122.820 -0.093 0.000 2.274 153 A HA 0.444 4.759 4.320 -0.008 0.000 0.309 153 A C -0.645 176.807 177.584 -0.220 0.000 1.226 153 A CA -0.649 51.315 52.037 -0.122 0.000 0.853 153 A CB 1.038 20.019 19.000 -0.031 0.000 1.146 153 A HN 0.515 nan 8.150 nan 0.000 0.518 154 V N 2.960 122.780 119.914 -0.157 0.000 2.407 154 V HA 0.375 4.490 4.120 -0.008 0.000 0.291 154 V C -0.008 176.118 176.094 0.053 0.000 1.018 154 V CA -0.385 61.854 62.300 -0.102 0.000 0.842 154 V CB 1.783 33.510 31.823 -0.161 0.000 0.996 154 V HN 0.911 nan 8.190 nan 0.000 0.426 155 T N 4.880 119.457 114.554 0.038 0.000 2.733 155 T HA 0.530 4.875 4.350 -0.008 0.000 0.294 155 T C -0.247 174.496 174.700 0.071 0.000 0.956 155 T CA -0.299 61.840 62.100 0.065 0.000 0.987 155 T CB 1.034 69.916 68.868 0.023 0.000 0.920 155 T HN 0.353 nan 8.240 nan 0.000 0.470 156 V N 4.793 124.785 119.914 0.129 0.000 2.443 156 V HA 0.430 4.545 4.120 -0.008 0.000 0.293 156 V C 0.264 176.406 176.094 0.079 0.000 1.021 156 V CA -1.207 61.141 62.300 0.080 0.000 0.848 156 V CB 1.238 33.066 31.823 0.008 0.000 0.998 156 V HN 0.926 nan 8.190 nan 0.000 0.424 157 K N 3.370 123.811 120.400 0.068 0.000 3.244 157 K HA -0.247 4.068 4.320 -0.008 0.000 0.270 157 K C 0.480 177.124 176.600 0.074 0.000 1.016 157 K CA 0.908 57.253 56.287 0.097 0.000 0.754 157 K CB -0.948 31.666 32.500 0.190 0.000 1.326 157 K HN 1.032 nan 8.250 nan 0.000 0.465 158 D N -2.530 117.894 120.400 0.040 0.000 3.006 158 D HA -0.230 4.405 4.640 -0.008 0.000 0.208 158 D C -0.239 176.040 176.300 -0.035 0.000 1.116 158 D CA 1.767 55.778 54.000 0.018 0.000 0.998 158 D CB -0.310 40.514 40.800 0.040 0.000 1.124 158 D HN 0.647 nan 8.370 nan 0.000 0.413 159 A N 0.592 123.350 122.820 -0.102 0.000 2.260 159 A HA 0.490 4.806 4.320 -0.008 0.000 0.308 159 A C 0.190 177.626 177.584 -0.247 0.000 1.254 159 A CA -0.404 51.470 52.037 -0.273 0.000 0.874 159 A CB 0.888 19.542 19.000 -0.577 0.000 1.153 159 A HN 0.169 nan 8.150 nan 0.000 0.527 160 K N 2.628 122.871 120.400 -0.262 0.000 2.297 160 K HA 0.446 4.761 4.320 -0.008 0.000 0.286 160 K C -1.615 174.802 176.600 -0.305 0.000 1.053 160 K CA 0.049 56.236 56.287 -0.167 0.000 0.940 160 K CB 0.283 32.718 32.500 -0.108 0.000 1.019 160 K HN 0.556 nan 8.250 nan 0.000 0.475 161 F N 5.248 125.141 119.950 -0.096 0.000 2.444 161 F HA 0.425 4.947 4.527 -0.008 0.000 0.342 161 F C -0.011 175.739 175.800 -0.082 0.000 1.121 161 F CA -0.753 57.196 58.000 -0.085 0.000 0.997 161 F CB 1.207 40.152 39.000 -0.091 0.000 1.130 161 F HN 0.265 nan 8.300 nan 0.000 0.454 162 I N 4.507 125.133 120.570 0.093 0.000 2.411 162 I HA 0.336 4.501 4.170 -0.008 0.000 0.284 162 I C -0.958 175.203 176.117 0.073 0.000 1.012 162 I CA -0.692 60.640 61.300 0.054 0.000 1.119 162 I CB 1.525 39.533 38.000 0.014 0.000 1.261 162 I HN 0.202 nan 8.210 nan 0.000 0.448 163 V N 6.098 126.061 119.914 0.081 0.000 2.439 163 V HA 0.853 4.968 4.120 -0.008 0.000 0.282 163 V C 0.747 176.885 176.094 0.072 0.000 1.039 163 V CA 0.224 62.570 62.300 0.077 0.000 0.913 163 V CB 0.854 32.720 31.823 0.071 0.000 0.983 163 V HN 1.058 nan 8.190 nan 0.000 0.460 164 G N 6.711 115.542 108.800 0.052 0.000 2.627 164 G HA2 -0.088 3.867 3.960 -0.008 0.000 0.214 164 G HA3 -0.088 3.867 3.960 -0.008 0.000 0.214 164 G C -3.009 171.910 174.900 0.030 0.000 1.331 164 G CA -0.473 44.654 45.100 0.044 0.000 0.891 164 G HN 0.696 nan 8.290 nan 0.000 0.539 165 P HA 0.410 nan 4.420 nan 0.000 0.277 165 P C 0.248 177.563 177.300 0.024 0.000 1.240 165 P CA -0.386 62.733 63.100 0.032 0.000 0.798 165 P CB 0.548 32.264 31.700 0.026 0.000 0.979 166 M N 1.903 121.522 119.600 0.031 0.000 2.251 166 M HA -0.036 4.439 4.480 -0.008 0.000 0.343 166 M C 1.764 178.072 176.300 0.013 0.000 1.245 166 M CA 0.625 55.938 55.300 0.023 0.000 1.061 166 M CB -0.291 32.330 32.600 0.036 0.000 1.723 166 M HN 0.500 nan 8.290 nan 0.000 0.449 167 S N 1.301 116.999 115.700 -0.002 0.000 2.406 167 S HA -0.034 4.431 4.470 -0.008 0.000 0.228 167 S C 0.962 175.560 174.600 -0.002 0.000 1.020 167 S CA 0.515 58.710 58.200 -0.008 0.000 0.965 167 S CB 0.079 63.264 63.200 -0.025 0.000 0.798 167 S HN 0.693 nan 8.310 nan 0.000 0.488 168 S N 0.062 115.761 115.700 -0.002 0.000 2.473 168 S HA 0.722 5.187 4.470 -0.008 0.000 0.307 168 S C 0.179 174.819 174.600 0.066 0.000 1.094 168 S CA -0.337 57.876 58.200 0.021 0.000 1.070 168 S CB 1.458 64.638 63.200 -0.032 0.000 1.019 168 S HN 0.518 nan 8.310 nan 0.000 0.480 169 A N 4.404 127.278 122.820 0.090 0.000 2.337 169 A HA 0.235 4.551 4.320 -0.008 0.000 0.227 169 A C 0.162 177.817 177.584 0.118 0.000 1.259 169 A CA -0.640 51.450 52.037 0.088 0.000 0.870 169 A CB -0.437 18.601 19.000 0.063 0.000 0.927 169 A HN 0.854 nan 8.150 nan 0.000 0.497 170 W N 0.668 121.954 121.300 -0.023 0.000 2.223 170 W HA 0.367 5.022 4.660 -0.009 0.000 0.334 170 W C 0.262 176.787 176.519 0.009 0.000 1.334 170 W CA 1.546 58.884 57.345 -0.011 0.000 1.246 170 W CB 0.484 29.909 29.460 -0.059 0.000 1.184 170 W HN 0.090 nan 8.180 nan 0.000 0.563 171 T N 7.499 121.507 114.554 -0.910 0.000 2.916 171 T HA 0.326 4.671 4.350 -0.008 0.000 0.298 171 T C -1.545 172.298 174.700 -1.428 0.000 1.031 171 T CA -1.800 59.794 62.100 -0.843 0.000 0.993 171 T CB 1.748 70.464 68.868 -0.253 0.000 1.045 171 T HN 0.408 nan 8.240 nan 0.000 0.454 172 P HA 0.133 nan 4.420 nan 0.000 0.233 172 P C -0.042 176.868 177.300 -0.650 0.000 1.167 172 P CA 0.256 62.783 63.100 -0.955 0.000 0.770 172 P CB -0.051 31.233 31.700 -0.692 0.000 0.837 173 F N 0.758 120.549 119.950 -0.266 0.000 2.385 173 F HA 0.290 4.812 4.527 -0.008 0.000 0.336 173 F C 1.248 176.965 175.800 -0.138 0.000 1.100 173 F CA -0.591 57.323 58.000 -0.143 0.000 1.116 173 F CB 0.231 39.167 39.000 -0.106 0.000 1.166 173 F HN -0.258 nan 8.300 nan 0.000 0.511 174 D N 0.165 120.631 120.400 0.109 0.000 2.511 174 D HA 0.043 4.678 4.640 -0.008 0.000 0.276 174 D C 1.059 177.378 176.300 0.031 0.000 1.220 174 D CA -0.188 53.837 54.000 0.041 0.000 1.077 174 D CB 0.379 41.202 40.800 0.038 0.000 1.126 174 D HN 0.441 nan 8.370 nan 0.000 0.583 175 N N -0.374 118.322 118.700 -0.006 0.000 2.244 175 N HA -0.096 4.639 4.740 -0.008 0.000 0.183 175 N C -0.489 174.996 175.510 -0.041 0.000 1.016 175 N CA 1.163 54.187 53.050 -0.044 0.000 0.866 175 N CB 0.241 38.698 38.487 -0.051 0.000 0.980 175 N HN 0.139 nan 8.380 nan 0.000 0.430 176 K N 0.195 120.586 120.400 -0.015 0.000 2.413 176 K HA 0.377 4.692 4.320 -0.008 0.000 0.257 176 K C -0.962 175.741 176.600 0.172 0.000 0.946 176 K CA -0.647 55.654 56.287 0.024 0.000 0.823 176 K CB 1.918 34.249 32.500 -0.282 0.000 1.109 176 K HN 0.161 nan 8.250 nan 0.000 0.427 177 I N -1.074 119.678 120.570 0.303 0.000 2.785 177 I HA 0.631 4.796 4.170 -0.008 0.000 0.302 177 I C -0.920 175.367 176.117 0.282 0.000 1.069 177 I CA -1.170 60.298 61.300 0.281 0.000 1.045 177 I CB 2.036 40.161 38.000 0.210 0.000 1.236 177 I HN 0.120 nan 8.210 nan 0.000 0.429 178 V N 5.035 125.099 119.914 0.250 0.000 2.487 178 V HA 0.519 4.634 4.120 -0.008 0.000 0.298 178 V C -0.330 175.971 176.094 0.344 0.000 1.028 178 V CA -0.614 61.786 62.300 0.168 0.000 0.860 178 V CB 1.876 33.662 31.823 -0.062 0.000 0.991 178 V HN 0.601 nan 8.190 nan 0.000 0.427 179 V N 5.353 125.466 119.914 0.333 0.000 2.448 179 V HA 0.449 4.564 4.120 -0.008 0.000 0.295 179 V C -1.153 175.189 176.094 0.413 0.000 1.025 179 V CA -0.739 61.787 62.300 0.376 0.000 0.859 179 V CB 1.574 33.603 31.823 0.343 0.000 0.988 179 V HN 0.790 nan 8.190 nan 0.000 0.431 180 Y N 5.258 125.766 120.300 0.346 0.000 2.363 180 Y HA 0.502 5.047 4.550 -0.009 0.000 0.325 180 Y C 0.656 176.661 175.900 0.175 0.000 0.984 180 Y CA -0.887 57.392 58.100 0.298 0.000 1.248 180 Y CB 0.780 39.556 38.460 0.527 0.000 1.116 180 Y HN 0.778 nan 8.280 nan 0.000 0.470 181 K N 2.612 122.753 120.400 -0.433 0.000 5.860 181 K HA -0.298 4.017 4.320 -0.008 0.000 0.293 181 K C 0.974 177.503 176.600 -0.118 0.000 0.645 181 K CA 2.090 58.157 56.287 -0.366 0.000 0.970 181 K CB -1.596 30.589 32.500 -0.525 0.000 0.789 181 K HN 0.834 nan 8.250 nan 0.000 0.882 182 G N 1.133 109.899 108.800 -0.057 0.000 3.453 182 G HA2 0.164 4.119 3.960 -0.008 0.000 0.263 182 G HA3 0.164 4.119 3.960 -0.008 0.000 0.263 182 G C -0.675 174.254 174.900 0.048 0.000 1.060 182 G CA -0.097 45.005 45.100 0.003 0.000 0.793 182 G HN 0.315 nan 8.290 nan 0.000 0.532 183 D N 0.689 121.157 120.400 0.114 0.000 2.375 183 D HA 0.443 5.079 4.640 -0.008 0.000 0.247 183 D C -0.802 175.590 176.300 0.153 0.000 1.061 183 D CA -0.167 53.897 54.000 0.105 0.000 0.834 183 D CB 3.022 43.937 40.800 0.192 0.000 1.247 183 D HN -0.154 nan 8.370 nan 0.000 0.489 184 V N 2.708 122.625 119.914 0.005 0.000 2.459 184 V HA 0.380 4.495 4.120 -0.008 0.000 0.295 184 V C -0.951 175.114 176.094 -0.048 0.000 1.029 184 V CA -0.682 61.696 62.300 0.130 0.000 0.874 184 V CB 1.049 33.017 31.823 0.240 0.000 0.985 184 V HN 0.422 nan 8.190 nan 0.000 0.438 185 Y N 1.983 122.434 120.300 0.252 0.000 2.409 185 Y HA 0.463 5.008 4.550 -0.009 0.000 0.343 185 Y C 0.449 176.461 175.900 0.187 0.000 0.973 185 Y CA -0.940 57.290 58.100 0.216 0.000 1.064 185 Y CB 1.731 40.361 38.460 0.283 0.000 1.207 185 Y HN 0.486 nan 8.280 nan 0.000 0.452 186 N N 3.993 122.860 118.700 0.278 0.000 2.482 186 N HA 0.214 4.949 4.740 -0.008 0.000 0.242 186 N C -1.040 174.574 175.510 0.174 0.000 1.100 186 N CA 0.126 53.294 53.050 0.197 0.000 0.946 186 N CB 0.402 38.965 38.487 0.126 0.000 1.227 186 N HN 0.621 nan 8.380 nan 0.000 0.508 187 M N 1.118 120.815 119.600 0.162 0.000 2.327 187 M HA 0.165 4.640 4.480 -0.008 0.000 0.298 187 M C -1.071 175.260 176.300 0.051 0.000 1.065 187 M CA -0.721 54.636 55.300 0.095 0.000 0.916 187 M CB 1.799 34.410 32.600 0.019 0.000 1.630 187 M HN 0.138 nan 8.290 nan 0.000 0.442 188 D N 4.790 125.183 120.400 -0.012 0.000 2.619 188 D HA 0.168 4.803 4.640 -0.008 0.000 0.224 188 D C -0.692 175.561 176.300 -0.077 0.000 1.133 188 D CA -0.069 53.864 54.000 -0.111 0.000 1.017 188 D CB -0.414 40.350 40.800 -0.060 0.000 1.077 188 D HN 0.346 nan 8.370 nan 0.000 0.503 189 Y N 0.397 120.713 120.300 0.026 0.000 2.550 189 Y HA 0.417 4.962 4.550 -0.009 0.000 0.343 189 Y C -2.231 173.782 175.900 0.187 0.000 1.245 189 Y CA -2.526 55.641 58.100 0.113 0.000 1.462 189 Y CB -0.768 37.788 38.460 0.159 0.000 1.340 189 Y HN 0.131 nan 8.280 nan 0.000 0.604 190 P HA 0.198 nan 4.420 nan 0.000 0.271 190 P C -2.513 174.984 177.300 0.328 0.000 1.218 190 P CA -1.044 62.213 63.100 0.262 0.000 0.780 190 P CB 0.353 32.171 31.700 0.196 0.000 0.901 191 P HA 0.133 nan 4.420 nan 0.000 0.275 191 P C -0.442 176.872 177.300 0.024 0.000 1.266 191 P CA -0.341 62.879 63.100 0.199 0.000 0.793 191 P CB 0.246 32.013 31.700 0.113 0.000 1.074 192 F N 0.781 120.676 119.950 -0.092 0.000 2.541 192 F HA 0.336 4.858 4.527 -0.008 0.000 0.378 192 F C 1.636 177.175 175.800 -0.434 0.000 1.068 192 F CA 1.392 59.200 58.000 -0.320 0.000 1.199 192 F CB -0.990 37.933 39.000 -0.128 0.000 1.091 192 F HN 0.653 nan 8.300 nan 0.000 0.555 193 G N 3.626 112.139 108.800 -0.478 0.000 2.143 193 G HA2 -0.111 3.845 3.960 -0.008 0.000 0.249 193 G HA3 -0.111 3.845 3.960 -0.008 0.000 0.249 193 G C 0.328 174.810 174.900 -0.696 0.000 0.981 193 G CA 0.194 44.690 45.100 -1.007 0.000 0.665 193 G HN 1.446 nan 8.290 nan 0.000 0.528 194 A N -0.277 122.286 122.820 -0.428 0.000 2.616 194 A HA 0.743 5.058 4.320 -0.008 0.000 0.294 194 A C 1.114 178.704 177.584 0.010 0.000 1.091 194 A CA 1.112 53.085 52.037 -0.107 0.000 0.971 194 A CB 0.128 19.100 19.000 -0.046 0.000 1.222 194 A HN 1.717 nan 8.150 nan 0.000 0.521 195 G N 0.119 108.972 108.800 0.089 0.000 2.483 195 G HA2 0.459 4.414 3.960 -0.008 0.000 0.248 195 G HA3 0.459 4.414 3.960 -0.008 0.000 0.248 195 G C -0.065 174.937 174.900 0.170 0.000 1.248 195 G CA -0.374 44.832 45.100 0.177 0.000 0.838 195 G HN 0.369 nan 8.290 nan 0.000 0.566 196 R N 1.697 122.263 120.500 0.110 0.000 2.664 196 R HA 0.324 4.659 4.340 -0.008 0.000 0.286 196 R C -2.548 173.778 176.300 0.044 0.000 0.967 196 R CA -1.643 54.501 56.100 0.074 0.000 0.933 196 R CB 2.135 32.479 30.300 0.074 0.000 1.146 196 R HN 0.318 nan 8.270 nan 0.000 0.468 197 P HA 0.059 nan 4.420 nan 0.000 0.271 197 P C 0.517 177.820 177.300 0.004 0.000 1.216 197 P CA 0.439 63.533 63.100 -0.010 0.000 0.776 197 P CB 0.664 32.344 31.700 -0.032 0.000 0.881 198 G N 0.621 109.435 108.800 0.024 0.000 2.184 198 G HA2 -0.211 3.744 3.960 -0.008 0.000 0.264 198 G HA3 -0.211 3.744 3.960 -0.008 0.000 0.264 198 G C 0.118 175.008 174.900 -0.016 0.000 0.975 198 G CA -0.060 45.036 45.100 -0.007 0.000 0.642 198 G HN 0.559 nan 8.290 nan 0.000 0.536 199 Q N -1.361 118.488 119.800 0.082 0.000 2.445 199 Q HA 0.559 4.894 4.340 -0.008 0.000 0.281 199 Q C -0.357 175.795 176.000 0.255 0.000 1.101 199 Q CA -1.171 54.744 55.803 0.187 0.000 0.833 199 Q CB 1.296 30.131 28.738 0.161 0.000 1.416 199 Q HN 0.276 nan 8.270 nan 0.000 0.451 200 F N 0.836 120.887 119.950 0.168 0.000 2.571 200 F HA 0.234 4.756 4.527 -0.008 0.000 0.390 200 F C 1.150 177.009 175.800 0.098 0.000 1.043 200 F CA 2.006 60.062 58.000 0.093 0.000 1.164 200 F CB -0.012 38.952 39.000 -0.060 0.000 1.049 200 F HN 0.793 nan 8.300 nan 0.000 0.552 201 G N 4.081 112.746 108.800 -0.225 0.000 2.148 201 G HA2 -0.299 3.656 3.960 -0.008 0.000 0.203 201 G HA3 -0.299 3.656 3.960 -0.008 0.000 0.203 201 G C 0.739 175.615 174.900 -0.041 0.000 0.993 201 G CA 0.216 45.231 45.100 -0.142 0.000 0.661 201 G HN 0.764 nan 8.290 nan 0.000 0.518 202 D N -0.098 120.301 120.400 -0.002 0.000 2.218 202 D HA -0.004 4.632 4.640 -0.008 0.000 0.204 202 D C 1.180 177.437 176.300 -0.072 0.000 0.976 202 D CA 1.197 55.194 54.000 -0.004 0.000 0.853 202 D CB 0.475 41.293 40.800 0.031 0.000 0.939 202 D HN 0.756 nan 8.370 nan 0.000 0.481 203 I N -0.155 120.383 120.570 -0.052 0.000 2.447 203 I HA 0.244 4.410 4.170 -0.008 0.000 0.287 203 I C -1.505 174.560 176.117 -0.087 0.000 1.023 203 I CA -0.581 60.681 61.300 -0.064 0.000 1.083 203 I CB 1.482 39.479 38.000 -0.005 0.000 1.245 203 I HN -0.226 nan 8.210 nan 0.000 0.434 204 Q N 5.137 124.911 119.800 -0.043 0.000 2.356 204 Q HA 0.616 4.951 4.340 -0.008 0.000 0.270 204 Q C -1.299 174.640 176.000 -0.102 0.000 1.058 204 Q CA -0.768 54.895 55.803 -0.233 0.000 0.802 204 Q CB 2.480 30.848 28.738 -0.616 0.000 1.303 204 Q HN 0.626 nan 8.270 nan 0.000 0.444 205 S N 0.547 116.163 115.700 -0.141 0.000 2.541 205 S HA 0.317 4.782 4.470 -0.008 0.000 0.271 205 S C 0.111 174.746 174.600 0.058 0.000 1.133 205 S CA -0.567 57.655 58.200 0.037 0.000 0.876 205 S CB 1.680 64.880 63.200 0.000 0.000 1.105 205 S HN 0.792 nan 8.310 nan 0.000 0.470 206 R N 1.048 121.706 120.500 0.264 0.000 2.080 206 R HA -0.052 4.283 4.340 -0.008 0.000 0.236 206 R C 0.524 176.857 176.300 0.055 0.000 1.137 206 R CA 2.207 58.459 56.100 0.254 0.000 0.943 206 R CB -0.372 30.060 30.300 0.220 0.000 0.846 206 R HN 0.800 nan 8.270 nan 0.000 0.431 207 T N -4.309 110.237 114.554 -0.014 0.000 2.883 207 T HA 0.352 4.697 4.350 -0.008 0.000 0.296 207 T C -2.453 172.139 174.700 -0.181 0.000 1.117 207 T CA -1.782 60.255 62.100 -0.104 0.000 1.006 207 T CB 2.219 71.043 68.868 -0.072 0.000 1.191 207 T HN -0.157 nan 8.240 nan 0.000 0.508 208 P HA 0.081 nan 4.420 nan 0.000 0.230 208 P C 0.356 177.529 177.300 -0.212 0.000 1.158 208 P CA 0.748 63.618 63.100 -0.383 0.000 0.769 208 P CB -0.032 31.216 31.700 -0.753 0.000 0.807 209 E N -1.824 118.287 120.200 -0.148 0.000 2.538 209 E HA 0.130 4.475 4.350 -0.008 0.000 0.207 209 E C 0.429 176.997 176.600 -0.053 0.000 1.002 209 E CA -0.168 56.181 56.400 -0.086 0.000 0.952 209 E CB -0.121 29.537 29.700 -0.070 0.000 1.031 209 E HN -0.073 nan 8.360 nan 0.000 0.476 210 S N 0.644 116.315 115.700 -0.048 0.000 2.568 210 S HA 0.062 4.527 4.470 -0.008 0.000 0.282 210 S C 1.133 175.728 174.600 -0.008 0.000 1.338 210 S CA -0.208 57.983 58.200 -0.016 0.000 1.045 210 S CB 0.891 64.096 63.200 0.008 0.000 0.873 210 S HN 0.061 nan 8.310 nan 0.000 0.516 211 K N 2.482 122.881 120.400 -0.002 0.000 1.991 211 K HA 0.076 4.391 4.320 -0.008 0.000 0.207 211 K C 0.349 176.954 176.600 0.008 0.000 1.045 211 K CA 1.269 57.555 56.287 -0.001 0.000 0.937 211 K CB -0.170 32.325 32.500 -0.007 0.000 0.720 211 K HN 0.723 nan 8.250 nan 0.000 0.438 212 D N -0.792 119.618 120.400 0.017 0.000 2.313 212 D HA 0.252 4.887 4.640 -0.008 0.000 0.247 212 D C -1.503 174.835 176.300 0.064 0.000 1.094 212 D CA -0.103 53.915 54.000 0.030 0.000 0.925 212 D CB 1.258 42.070 40.800 0.020 0.000 1.188 212 D HN -0.121 nan 8.370 nan 0.000 0.430 213 V N 3.441 123.400 119.914 0.075 0.000 2.851 213 V HA 0.364 4.479 4.120 -0.008 0.000 0.307 213 V C -1.835 174.334 176.094 0.125 0.000 1.129 213 V CA -0.799 61.559 62.300 0.097 0.000 0.932 213 V CB 1.599 33.450 31.823 0.047 0.000 1.024 213 V HN 0.563 nan 8.190 nan 0.000 0.426 214 Y N 5.910 126.234 120.300 0.041 0.000 2.320 214 Y HA 0.807 5.352 4.550 -0.008 0.000 0.334 214 Y C -0.037 175.840 175.900 -0.038 0.000 1.055 214 Y CA 0.106 58.217 58.100 0.018 0.000 1.143 214 Y CB 1.468 39.966 38.460 0.064 0.000 1.193 214 Y HN 0.921 nan 8.280 nan 0.000 0.477 215 A N 5.209 127.575 122.820 -0.755 0.000 2.422 215 A HA 0.557 4.872 4.320 -0.008 0.000 0.302 215 A C -1.629 175.523 177.584 -0.720 0.000 1.041 215 A CA -0.805 50.857 52.037 -0.625 0.000 0.708 215 A CB 1.129 19.937 19.000 -0.320 0.000 1.257 215 A HN 0.738 nan 8.150 nan 0.000 0.414 216 N N 1.212 119.589 118.700 -0.538 0.000 2.710 216 N HA 0.241 4.977 4.740 -0.008 0.000 0.244 216 N C 0.106 175.476 175.510 -0.233 0.000 1.321 216 N CA 0.363 53.215 53.050 -0.331 0.000 0.758 216 N CB 1.130 39.480 38.487 -0.230 0.000 1.284 216 N HN 0.619 nan 8.380 nan 0.000 0.530 217 T N -1.251 113.142 114.554 -0.268 0.000 3.040 217 T HA 0.164 4.510 4.350 -0.008 0.000 0.266 217 T C 0.420 175.024 174.700 -0.160 0.000 1.005 217 T CA -0.100 61.834 62.100 -0.278 0.000 0.906 217 T CB -0.147 68.357 68.868 -0.606 0.000 1.082 217 T HN 0.425 nan 8.240 nan 0.000 0.531 218 Q N 0.294 120.022 119.800 -0.121 0.000 2.459 218 Q HA -0.155 4.180 4.340 -0.008 0.000 0.322 218 Q C -0.931 175.041 176.000 -0.046 0.000 1.427 218 Q CA -0.162 55.601 55.803 -0.066 0.000 0.861 218 Q CB -1.589 27.128 28.738 -0.035 0.000 1.137 218 Q HN 0.647 nan 8.270 nan 0.000 0.394 219 L N 1.312 122.490 121.223 -0.075 0.000 2.325 219 L HA 0.422 4.757 4.340 -0.008 0.000 0.284 219 L C -0.824 176.029 176.870 -0.027 0.000 1.089 219 L CA 0.112 54.920 54.840 -0.052 0.000 0.836 219 L CB 1.357 43.338 42.059 -0.129 0.000 1.184 219 L HN 0.093 nan 8.230 nan 0.000 0.444 220 V N 6.611 126.544 119.914 0.032 0.000 2.531 220 V HA 0.390 4.505 4.120 -0.008 0.000 0.301 220 V C 0.032 176.181 176.094 0.092 0.000 1.034 220 V CA -0.720 61.603 62.300 0.038 0.000 0.865 220 V CB 1.678 33.523 31.823 0.037 0.000 0.995 220 V HN 0.562 nan 8.190 nan 0.000 0.424 221 L N 4.701 125.974 121.223 0.084 0.000 2.326 221 L HA 0.480 4.815 4.340 -0.008 0.000 0.278 221 L C 0.277 177.271 176.870 0.206 0.000 1.092 221 L CA -0.043 54.888 54.840 0.151 0.000 0.810 221 L CB 0.847 42.986 42.059 0.134 0.000 1.153 221 L HN 0.640 nan 8.230 nan 0.000 0.439 222 Q N 2.190 122.070 119.800 0.134 0.000 2.248 222 Q HA 0.424 4.759 4.340 -0.008 0.000 0.263 222 Q C -0.526 175.289 176.000 -0.308 0.000 1.007 222 Q CA -0.986 54.823 55.803 0.010 0.000 0.877 222 Q CB 2.190 30.905 28.738 -0.038 0.000 1.315 222 Q HN 0.413 nan 8.270 nan 0.000 0.454 223 R N 2.410 122.592 120.500 -0.529 0.000 2.489 223 R HA 0.154 4.489 4.340 -0.008 0.000 0.287 223 R C -2.121 173.823 176.300 -0.593 0.000 1.053 223 R CA -1.165 54.298 56.100 -1.062 0.000 1.036 223 R CB 0.302 30.261 30.300 -0.568 0.000 0.966 223 R HN 0.386 nan 8.270 nan 0.000 0.432 224 P HA 0.066 nan 4.420 nan 0.000 0.272 224 P C -0.962 176.344 177.300 0.010 0.000 1.230 224 P CA -0.314 62.635 63.100 -0.252 0.000 0.788 224 P CB 0.767 32.343 31.700 -0.208 0.000 0.949 225 A N 1.808 124.800 122.820 0.287 0.000 2.425 225 A HA 0.423 4.738 4.320 -0.008 0.000 0.242 225 A C 0.672 178.309 177.584 0.089 0.000 1.077 225 A CA -0.014 52.100 52.037 0.128 0.000 0.781 225 A CB -0.626 18.406 19.000 0.053 0.000 1.020 225 A HN 0.655 nan 8.150 nan 0.000 0.494 226 A N 0.911 123.773 122.820 0.070 0.000 2.545 226 A HA 0.463 4.778 4.320 -0.008 0.000 0.253 226 A C 1.572 179.251 177.584 0.158 0.000 1.074 226 A CA 0.719 52.820 52.037 0.106 0.000 0.760 226 A CB -1.180 17.874 19.000 0.089 0.000 1.005 226 A HN 2.760 nan 8.150 nan 0.000 0.506 227 G N 2.834 111.777 108.800 0.239 0.000 2.225 227 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.267 227 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.267 227 G C 0.245 175.292 174.900 0.245 0.000 1.024 227 G CA 0.683 46.018 45.100 0.391 0.000 0.784 227 G HN 1.306 nan 8.290 nan 0.000 0.507 228 T N -0.489 114.149 114.554 0.139 0.000 2.848 228 T HA 0.533 4.878 4.350 -0.008 0.000 0.285 228 T C 0.033 174.814 174.700 0.135 0.000 0.995 228 T CA -0.520 61.635 62.100 0.091 0.000 0.970 228 T CB 2.570 71.428 68.868 -0.016 0.000 0.976 228 T HN 0.515 nan 8.240 nan 0.000 0.441 229 V N 5.355 125.324 119.914 0.092 0.000 2.320 229 V HA 0.533 4.648 4.120 -0.008 0.000 0.265 229 V C -0.117 176.079 176.094 0.170 0.000 1.048 229 V CA -0.529 61.815 62.300 0.074 0.000 0.865 229 V CB -0.801 30.999 31.823 -0.039 0.000 1.043 229 V HN 1.116 nan 8.190 nan 0.000 0.474 230 H N 1.345 120.409 119.070 -0.009 0.000 3.037 230 H HA 0.718 5.269 4.556 -0.008 0.000 0.336 230 H C -1.840 173.503 175.328 0.026 0.000 1.323 230 H CA -1.234 54.821 56.048 0.011 0.000 1.159 230 H CB 1.903 31.669 29.762 0.007 0.000 1.882 230 H HN 0.085 nan 8.280 nan 0.000 0.535 231 V N 3.086 122.940 119.914 -0.100 0.000 2.239 231 V HA 0.319 4.435 4.120 -0.008 0.000 0.267 231 V C -2.215 173.843 176.094 -0.059 0.000 1.056 231 V CA -1.248 60.993 62.300 -0.098 0.000 0.830 231 V CB 0.053 31.898 31.823 0.035 0.000 1.090 231 V HN 0.639 nan 8.190 nan 0.000 0.459 232 P HA 0.443 nan 4.420 nan 0.000 0.278 232 P C -1.251 176.088 177.300 0.065 0.000 1.238 232 P CA -0.105 62.919 63.100 -0.127 0.000 0.794 232 P CB 0.920 32.491 31.700 -0.216 0.000 0.955 233 Y N -1.635 118.645 120.300 -0.033 0.000 2.581 233 Y HA 0.630 5.175 4.550 -0.008 0.000 0.337 233 Y C -0.942 174.960 175.900 0.002 0.000 1.108 233 Y CA -1.285 56.807 58.100 -0.012 0.000 1.033 233 Y CB 0.843 39.298 38.460 -0.008 0.000 1.318 233 Y HN 0.385 nan 8.280 nan 0.000 0.459 234 S N 2.415 118.190 115.700 0.127 0.000 2.456 234 S HA 0.653 5.118 4.470 -0.008 0.000 0.316 234 S C -0.955 173.733 174.600 0.147 0.000 1.089 234 S CA -0.599 57.638 58.200 0.061 0.000 1.101 234 S CB 1.639 64.859 63.200 0.034 0.000 0.995 234 S HN 0.862 nan 8.310 nan 0.000 0.468 235 Q N 1.622 121.508 119.800 0.144 0.000 2.340 235 Q HA 0.599 4.934 4.340 -0.008 0.000 0.276 235 Q C -1.267 174.806 176.000 0.121 0.000 1.048 235 Q CA -0.858 55.041 55.803 0.160 0.000 0.832 235 Q CB 2.193 31.116 28.738 0.308 0.000 1.373 235 Q HN 1.013 nan 8.270 nan 0.000 0.409 236 A N 4.283 127.149 122.820 0.077 0.000 2.488 236 A HA 0.483 4.798 4.320 -0.008 0.000 0.249 236 A C -2.318 175.369 177.584 0.171 0.000 1.083 236 A CA -0.798 51.282 52.037 0.072 0.000 0.768 236 A CB -0.240 18.774 19.000 0.022 0.000 1.017 236 A HN 0.462 nan 8.150 nan 0.000 0.496 237 P HA 0.079 nan 4.420 nan 0.000 0.271 237 P C 0.221 177.677 177.300 0.260 0.000 1.233 237 P CA -0.301 62.912 63.100 0.189 0.000 0.789 237 P CB 0.408 32.167 31.700 0.099 0.000 0.951 238 S N 0.366 116.183 115.700 0.195 0.000 2.596 238 S HA 0.063 4.528 4.470 -0.008 0.000 0.298 238 S C 1.843 176.602 174.600 0.266 0.000 1.255 238 S CA 0.328 58.651 58.200 0.205 0.000 1.083 238 S CB -0.842 62.343 63.200 -0.025 0.000 0.837 238 S HN 0.597 nan 8.310 nan 0.000 0.499 239 G N 4.523 113.503 108.800 0.299 0.000 2.422 239 G HA2 -0.153 3.802 3.960 -0.008 0.000 0.218 239 G HA3 -0.153 3.802 3.960 -0.008 0.000 0.218 239 G C 0.983 176.121 174.900 0.398 0.000 1.140 239 G CA 0.584 45.868 45.100 0.307 0.000 0.775 239 G HN 0.777 nan 8.290 nan 0.000 0.545 240 F N 1.395 121.452 119.950 0.179 0.000 2.146 240 F HA 0.125 4.648 4.527 -0.007 0.000 0.298 240 F C 2.595 178.538 175.800 0.240 0.000 1.096 240 F CA 1.517 59.632 58.000 0.192 0.000 1.275 240 F CB -0.027 39.018 39.000 0.074 0.000 1.008 240 F HN -0.001 nan 8.300 nan 0.000 0.480 241 K N -1.022 119.479 120.400 0.168 0.000 2.097 241 K HA -0.230 4.085 4.320 -0.008 0.000 0.205 241 K C 2.039 178.662 176.600 0.038 0.000 1.050 241 K CA 1.719 58.023 56.287 0.028 0.000 0.938 241 K CB -0.656 31.898 32.500 0.090 0.000 0.718 241 K HN 0.407 nan 8.250 nan 0.000 0.442 242 Y N -0.228 120.098 120.300 0.043 0.000 2.242 242 Y HA -0.235 4.311 4.550 -0.007 0.000 0.291 242 Y C 2.073 177.996 175.900 0.037 0.000 1.137 242 Y CA 1.251 59.378 58.100 0.045 0.000 1.181 242 Y CB -0.255 38.264 38.460 0.099 0.000 0.989 242 Y HN 0.183 nan 8.280 nan 0.000 0.527 243 W N 0.710 121.974 121.300 -0.060 0.000 2.388 243 W HA -0.156 4.501 4.660 -0.005 0.000 0.294 243 W C 1.584 177.889 176.519 -0.356 0.000 1.212 243 W CA 1.798 59.043 57.345 -0.168 0.000 1.271 243 W CB -0.418 29.089 29.460 0.078 0.000 1.126 243 W HN 0.067 nan 8.180 nan 0.000 0.535 244 L N 1.186 122.105 121.223 -0.507 0.000 2.191 244 L HA -0.225 4.110 4.340 -0.008 0.000 0.212 244 L C 2.430 178.949 176.870 -0.585 0.000 1.103 244 L CA 2.064 56.468 54.840 -0.725 0.000 0.769 244 L CB -0.716 40.977 42.059 -0.610 0.000 0.908 244 L HN 0.129 nan 8.230 nan 0.000 0.438 245 K N -1.819 118.302 120.400 -0.467 0.000 2.354 245 K HA 0.061 4.376 4.320 -0.008 0.000 0.194 245 K C 1.271 177.621 176.600 -0.418 0.000 1.045 245 K CA 0.193 56.256 56.287 -0.373 0.000 1.026 245 K CB 0.301 32.643 32.500 -0.263 0.000 0.866 245 K HN 0.047 nan 8.250 nan 0.000 0.530 246 E N 1.635 121.507 120.200 -0.547 0.000 2.498 246 E HA 0.029 4.374 4.350 -0.008 0.000 0.203 246 E C 1.555 177.872 176.600 -0.472 0.000 1.013 246 E CA 0.029 56.135 56.400 -0.490 0.000 0.927 246 E CB 0.556 29.881 29.700 -0.625 0.000 1.012 246 E HN 0.438 nan 8.360 nan 0.000 0.482 247 R N 0.934 120.978 120.500 -0.761 0.000 2.120 247 R HA -0.039 4.296 4.340 -0.008 0.000 0.234 247 R C 1.306 177.397 176.300 -0.349 0.000 1.123 247 R CA 1.165 56.730 56.100 -0.892 0.000 0.975 247 R CB -0.557 28.641 30.300 -1.837 0.000 0.866 247 R HN 0.029 nan 8.270 nan 0.000 0.446 248 G N 0.900 109.558 108.800 -0.237 0.000 2.525 248 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.248 248 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.248 248 G C -0.375 174.556 174.900 0.052 0.000 1.238 248 G CA 0.030 45.087 45.100 -0.072 0.000 0.926 248 G HN 0.740 nan 8.290 nan 0.000 0.574 249 A N 0.036 122.893 122.820 0.062 0.000 2.363 249 A HA 0.777 5.092 4.320 -0.008 0.000 0.270 249 A C 0.962 178.589 177.584 0.071 0.000 1.121 249 A CA 1.126 53.188 52.037 0.042 0.000 0.800 249 A CB 0.416 19.410 19.000 -0.009 0.000 1.052 249 A HN 2.378 nan 8.150 nan 0.000 0.493 250 S N 1.897 117.553 115.700 -0.074 0.000 2.655 250 S HA 0.365 4.830 4.470 -0.008 0.000 0.265 250 S C 1.029 175.520 174.600 -0.182 0.000 1.240 250 S CA -0.483 57.423 58.200 -0.491 0.000 0.986 250 S CB 0.232 63.103 63.200 -0.549 0.000 0.985 250 S HN 0.556 nan 8.310 nan 0.000 0.562 251 L N 0.261 121.351 121.223 -0.222 0.000 2.191 251 L HA -0.128 4.207 4.340 -0.008 0.000 0.212 251 L C 2.952 179.746 176.870 -0.126 0.000 1.103 251 L CA 1.356 56.121 54.840 -0.126 0.000 0.769 251 L CB -0.602 41.380 42.059 -0.129 0.000 0.908 251 L HN 0.800 nan 8.230 nan 0.000 0.438 252 Q N -0.443 119.253 119.800 -0.173 0.000 2.181 252 Q HA -0.218 4.117 4.340 -0.008 0.000 0.205 252 Q C 1.919 177.697 176.000 -0.370 0.000 0.980 252 Q CA 1.746 57.378 55.803 -0.285 0.000 0.862 252 Q CB -0.026 28.478 28.738 -0.390 0.000 0.905 252 Q HN 0.554 nan 8.270 nan 0.000 0.429 253 H N -2.016 117.019 119.070 -0.058 0.000 2.604 253 H HA 0.180 4.732 4.556 -0.007 0.000 0.273 253 H C 1.589 176.894 175.328 -0.037 0.000 0.971 253 H CA 1.440 57.463 56.048 -0.042 0.000 1.249 253 H CB 0.377 30.114 29.762 -0.042 0.000 1.449 253 H HN 0.491 nan 8.280 nan 0.000 0.512 254 T N -1.392 113.197 114.554 0.059 0.000 3.040 254 T HA 0.348 4.693 4.350 -0.008 0.000 0.252 254 T C 1.275 175.982 174.700 0.012 0.000 1.064 254 T CA 0.196 62.314 62.100 0.031 0.000 1.110 254 T CB -0.096 68.792 68.868 0.034 0.000 0.921 254 T HN 0.254 nan 8.240 nan 0.000 0.480 255 A N 3.759 126.579 122.820 0.001 0.000 2.540 255 A HA 0.506 4.821 4.320 -0.008 0.000 0.239 255 A C -1.999 175.626 177.584 0.068 0.000 1.061 255 A CA -0.996 51.068 52.037 0.045 0.000 0.758 255 A CB -0.408 18.595 19.000 0.006 0.000 0.991 255 A HN 0.353 nan 8.150 nan 0.000 0.502 256 P HA 0.458 nan 4.420 nan 0.000 0.275 256 P C -0.023 177.214 177.300 -0.105 0.000 1.266 256 P CA -0.375 62.620 63.100 -0.174 0.000 0.793 256 P CB -0.026 31.407 31.700 -0.445 0.000 1.074 257 F N -2.344 117.511 119.950 -0.158 0.000 3.006 257 F HA -0.190 4.333 4.527 -0.007 0.000 0.289 257 F C 1.248 177.014 175.800 -0.056 0.000 0.772 257 F CA 0.839 58.744 58.000 -0.159 0.000 1.162 257 F CB -2.614 36.208 39.000 -0.297 0.000 1.382 257 F HN 0.645 nan 8.300 nan 0.000 0.406 258 G N -0.297 108.543 108.800 0.067 0.000 2.272 258 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.280 258 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.280 258 G C 0.098 175.038 174.900 0.067 0.000 1.067 258 G CA -0.240 44.889 45.100 0.048 0.000 0.902 258 G HN 0.671 nan 8.290 nan 0.000 0.500 259 c N 0.989 119.645 118.600 0.094 0.000 2.632 259 c HA 0.448 5.013 4.570 -0.008 0.000 0.415 259 c C 0.668 174.762 174.090 0.007 0.000 1.332 259 c CA -0.582 55.795 56.329 0.080 0.000 1.874 259 c CB 0.828 43.407 42.510 0.115 0.000 2.596 259 c HN 0.572 nan 8.230 nan 0.000 0.590 260 Q N 3.407 123.211 119.800 0.006 0.000 2.314 260 Q HA 0.467 4.803 4.340 -0.008 0.000 0.259 260 Q C -0.410 175.584 176.000 -0.009 0.000 0.951 260 Q CA -0.201 55.589 55.803 -0.021 0.000 0.909 260 Q CB 1.430 30.163 28.738 -0.008 0.000 1.236 260 Q HN 0.554 nan 8.270 nan 0.000 0.444 261 I N 1.842 122.393 120.570 -0.031 0.000 2.321 261 I HA 0.545 4.710 4.170 -0.008 0.000 0.291 261 I C 0.104 176.235 176.117 0.025 0.000 0.998 261 I CA -0.615 60.697 61.300 0.019 0.000 1.227 261 I CB 0.801 38.806 38.000 0.007 0.000 1.368 261 I HN 0.488 nan 8.210 nan 0.000 0.466 262 A N 5.222 128.076 122.820 0.056 0.000 2.384 262 A HA 0.916 5.231 4.320 -0.008 0.000 0.312 262 A C 0.054 177.657 177.584 0.033 0.000 1.113 262 A CA -0.409 51.647 52.037 0.032 0.000 0.779 262 A CB 1.610 20.623 19.000 0.022 0.000 1.307 262 A HN 0.739 nan 8.150 nan 0.000 0.436 263 T N -1.771 112.791 114.554 0.012 0.000 2.927 263 T HA 0.566 4.911 4.350 -0.008 0.000 0.286 263 T C 0.024 174.718 174.700 -0.011 0.000 1.040 263 T CA -0.327 61.772 62.100 -0.002 0.000 1.010 263 T CB 0.947 69.819 68.868 0.007 0.000 1.177 263 T HN 1.402 nan 8.240 nan 0.000 0.546 264 N N 1.876 120.565 118.700 -0.018 0.000 2.641 264 N HA -0.101 4.634 4.740 -0.008 0.000 0.267 264 N C -2.372 173.129 175.510 -0.016 0.000 1.087 264 N CA 0.340 53.383 53.050 -0.011 0.000 0.731 264 N CB -0.913 37.576 38.487 0.004 0.000 0.886 264 N HN 0.770 nan 8.380 nan 0.000 0.547 265 P HA 0.352 nan 4.420 nan 0.000 0.281 265 P C -0.222 177.027 177.300 -0.084 0.000 1.264 265 P CA -0.781 62.278 63.100 -0.069 0.000 0.824 265 P CB 0.780 32.438 31.700 -0.070 0.000 1.092 266 V N -0.223 119.597 119.914 -0.157 0.000 2.585 266 V HA 0.473 4.588 4.120 -0.008 0.000 0.296 266 V C 0.214 176.218 176.094 -0.149 0.000 1.035 266 V CA -0.256 61.944 62.300 -0.168 0.000 1.084 266 V CB -0.391 31.262 31.823 -0.283 0.000 0.953 266 V HN 0.848 nan 8.190 nan 0.000 0.483 267 R N 3.485 123.995 120.500 0.016 0.000 2.663 267 R HA 0.808 5.143 4.340 -0.008 0.000 0.267 267 R C -1.072 175.402 176.300 0.290 0.000 1.038 267 R CA -0.479 55.693 56.100 0.120 0.000 0.886 267 R CB 1.827 32.159 30.300 0.054 0.000 1.249 267 R HN 1.038 nan 8.270 nan 0.000 0.463 268 A N 2.031 125.033 122.820 0.303 0.000 2.249 268 A HA 0.560 4.875 4.320 -0.008 0.000 0.314 268 A C -0.434 177.213 177.584 0.105 0.000 1.290 268 A CA -0.673 51.465 52.037 0.168 0.000 0.893 268 A CB 0.972 20.032 19.000 0.100 0.000 1.165 268 A HN 0.411 nan 8.150 nan 0.000 0.530 269 V N 3.374 123.332 119.914 0.073 0.000 2.459 269 V HA 0.346 4.461 4.120 -0.008 0.000 0.295 269 V C -0.172 175.954 176.094 0.053 0.000 1.029 269 V CA -0.920 61.412 62.300 0.055 0.000 0.874 269 V CB 1.144 32.989 31.823 0.037 0.000 0.985 269 V HN 0.966 nan 8.190 nan 0.000 0.438 270 N N 1.512 120.245 118.700 0.054 0.000 2.727 270 N HA -0.173 4.562 4.740 -0.008 0.000 0.251 270 N C -0.228 175.327 175.510 0.075 0.000 1.040 270 N CA 0.512 53.596 53.050 0.056 0.000 0.712 270 N CB -1.435 37.078 38.487 0.043 0.000 0.912 270 N HN 0.743 nan 8.380 nan 0.000 0.545 271 c N 0.929 119.587 118.600 0.096 0.000 2.442 271 c HA 0.516 5.081 4.570 -0.008 0.000 0.362 271 c C 1.570 175.696 174.090 0.061 0.000 1.242 271 c CA -0.898 55.513 56.329 0.136 0.000 1.741 271 c CB -0.516 42.134 42.510 0.233 0.000 2.378 271 c HN 0.554 nan 8.230 nan 0.000 0.549 272 A N 3.998 126.859 122.820 0.068 0.000 2.981 272 A HA 0.448 4.763 4.320 -0.008 0.000 0.280 272 A C -0.026 177.481 177.584 -0.129 0.000 1.743 272 A CA 0.204 52.253 52.037 0.021 0.000 1.430 272 A CB -0.200 18.845 19.000 0.075 0.000 1.085 272 A HN 0.871 nan 8.150 nan 0.000 0.597 273 V N 2.402 122.148 119.914 -0.280 0.000 2.569 273 V HA 0.697 4.812 4.120 -0.008 0.000 0.301 273 V C 0.519 176.442 176.094 -0.284 0.000 1.044 273 V CA 0.919 62.883 62.300 -0.560 0.000 0.874 273 V CB 1.008 32.115 31.823 -1.194 0.000 1.002 273 V HN 2.202 nan 8.190 nan 0.000 0.424 274 G N 6.113 114.772 108.800 -0.234 0.000 2.569 274 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.259 274 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.259 274 G C -0.295 174.550 174.900 -0.091 0.000 1.263 274 G CA 0.306 45.327 45.100 -0.133 0.000 0.928 274 G HN 1.617 nan 8.290 nan 0.000 0.572 275 N N -1.051 117.607 118.700 -0.070 0.000 2.577 275 N HA 0.648 5.384 4.740 -0.008 0.000 0.285 275 N C -0.712 174.769 175.510 -0.049 0.000 1.309 275 N CA -0.932 52.077 53.050 -0.067 0.000 0.798 275 N CB 2.214 40.659 38.487 -0.070 0.000 1.463 275 N HN 0.801 nan 8.380 nan 0.000 0.518 276 M N 0.702 120.271 119.600 -0.051 0.000 2.165 276 M HA 0.361 4.836 4.480 -0.008 0.000 0.283 276 M C -3.007 173.278 176.300 -0.024 0.000 0.978 276 M CA -1.696 53.589 55.300 -0.025 0.000 0.948 276 M CB 2.393 34.987 32.600 -0.009 0.000 1.599 276 M HN 0.341 nan 8.290 nan 0.000 0.450 277 P HA 0.436 nan 4.420 nan 0.000 0.285 277 P C -1.238 176.066 177.300 0.007 0.000 1.259 277 P CA -0.077 63.015 63.100 -0.015 0.000 0.794 277 P CB 0.699 32.388 31.700 -0.019 0.000 0.940 278 I N 1.406 121.984 120.570 0.012 0.000 2.466 278 I HA 0.303 4.468 4.170 -0.008 0.000 0.289 278 I C 0.096 176.227 176.117 0.023 0.000 1.026 278 I CA -0.465 60.865 61.300 0.050 0.000 1.078 278 I CB 1.993 40.054 38.000 0.101 0.000 1.249 278 I HN 0.198 nan 8.210 nan 0.000 0.429 279 S N 7.199 122.906 115.700 0.013 0.000 2.456 279 S HA 0.719 5.184 4.470 -0.008 0.000 0.316 279 S C -0.718 173.830 174.600 -0.086 0.000 1.089 279 S CA -0.424 57.749 58.200 -0.045 0.000 1.101 279 S CB 0.364 63.528 63.200 -0.060 0.000 0.995 279 S HN 0.410 nan 8.310 nan 0.000 0.468 280 I N 4.008 124.500 120.570 -0.130 0.000 2.418 280 I HA 0.345 4.511 4.170 -0.008 0.000 0.287 280 I C -0.255 175.715 176.117 -0.246 0.000 1.008 280 I CA -0.480 60.617 61.300 -0.338 0.000 1.104 280 I CB 1.771 39.554 38.000 -0.362 0.000 1.264 280 I HN 0.502 nan 8.210 nan 0.000 0.438 281 D N 8.070 128.291 120.400 -0.299 0.000 2.500 281 D HA 0.313 4.949 4.640 -0.008 0.000 0.219 281 D C -0.199 176.017 176.300 -0.140 0.000 1.137 281 D CA -0.382 53.517 54.000 -0.169 0.000 0.946 281 D CB 0.591 41.307 40.800 -0.140 0.000 1.022 281 D HN 0.349 nan 8.370 nan 0.000 0.518 282 I N 5.294 125.858 120.570 -0.010 0.000 2.533 282 I HA 0.115 4.280 4.170 -0.008 0.000 0.284 282 I C -1.657 174.573 176.117 0.187 0.000 1.109 282 I CA -1.324 60.013 61.300 0.061 0.000 1.412 282 I CB 0.727 38.803 38.000 0.127 0.000 1.396 282 I HN 0.164 nan 8.210 nan 0.000 0.543 283 P HA 0.069 nan 4.420 nan 0.000 0.272 283 P C 0.270 177.695 177.300 0.208 0.000 1.240 283 P CA -0.250 62.926 63.100 0.127 0.000 0.791 283 P CB 0.862 32.608 31.700 0.078 0.000 0.978 284 E N 0.784 121.077 120.200 0.155 0.000 2.085 284 E HA -0.213 4.132 4.350 -0.008 0.000 0.194 284 E C 2.017 178.700 176.600 0.138 0.000 0.994 284 E CA 1.752 58.235 56.400 0.138 0.000 0.801 284 E CB -0.437 29.298 29.700 0.058 0.000 0.743 284 E HN 0.515 nan 8.360 nan 0.000 0.453 285 A N 1.063 123.937 122.820 0.090 0.000 1.972 285 A HA -0.118 4.197 4.320 -0.008 0.000 0.219 285 A C 2.291 179.887 177.584 0.019 0.000 1.169 285 A CA 1.584 53.655 52.037 0.057 0.000 0.635 285 A CB -0.426 18.599 19.000 0.042 0.000 0.810 285 A HN 0.310 nan 8.150 nan 0.000 0.446 286 A N -1.142 121.660 122.820 -0.030 0.000 2.014 286 A HA 0.267 4.582 4.320 -0.008 0.000 0.218 286 A C 0.555 177.969 177.584 -0.284 0.000 1.163 286 A CA 0.213 52.131 52.037 -0.197 0.000 0.652 286 A CB -0.389 18.452 19.000 -0.264 0.000 0.808 286 A HN 0.357 nan 8.150 nan 0.000 0.449 287 F N 0.694 120.614 119.950 -0.051 0.000 2.396 287 F HA 0.396 4.918 4.527 -0.008 0.000 0.343 287 F C 0.520 176.361 175.800 0.069 0.000 1.104 287 F CA 0.188 58.155 58.000 -0.056 0.000 1.161 287 F CB 1.251 40.082 39.000 -0.281 0.000 1.146 287 F HN -0.191 nan 8.300 nan 0.000 0.522 288 T N 3.833 118.568 114.554 0.302 0.000 2.823 288 T HA 0.427 4.772 4.350 -0.008 0.000 0.279 288 T C 0.088 174.954 174.700 0.275 0.000 0.998 288 T CA -0.941 61.297 62.100 0.230 0.000 0.994 288 T CB 1.058 69.983 68.868 0.095 0.000 0.960 288 T HN 0.404 nan 8.240 nan 0.000 0.448 289 R N 1.251 121.837 120.500 0.144 0.000 2.694 289 R HA 0.162 4.497 4.340 -0.008 0.000 0.268 289 R C 1.884 178.144 176.300 -0.066 0.000 1.061 289 R CA -0.304 55.732 56.100 -0.106 0.000 1.133 289 R CB 0.418 30.607 30.300 -0.185 0.000 1.020 289 R HN 0.591 nan 8.270 nan 0.000 0.475 290 V N 0.251 120.095 119.914 -0.117 0.000 2.490 290 V HA -0.186 3.929 4.120 -0.008 0.000 0.250 290 V C 1.809 177.871 176.094 -0.054 0.000 1.061 290 V CA 1.533 63.793 62.300 -0.067 0.000 1.064 290 V CB -0.626 31.153 31.823 -0.072 0.000 0.670 290 V HN 0.575 nan 8.190 nan 0.000 0.461 291 V N 1.444 121.316 119.914 -0.070 0.000 2.379 291 V HA -0.189 3.926 4.120 -0.008 0.000 0.245 291 V C 2.254 178.329 176.094 -0.031 0.000 1.044 291 V CA 2.395 64.666 62.300 -0.050 0.000 1.036 291 V CB -0.947 30.841 31.823 -0.058 0.000 0.664 291 V HN 0.522 nan 8.190 nan 0.000 0.453 292 D N 0.401 120.784 120.400 -0.028 0.000 2.347 292 D HA 0.210 4.845 4.640 -0.008 0.000 0.215 292 D C 0.832 177.130 176.300 -0.003 0.000 0.976 292 D CA 0.790 54.785 54.000 -0.009 0.000 0.884 292 D CB -0.065 40.737 40.800 0.003 0.000 0.915 292 D HN 0.516 nan 8.370 nan 0.000 0.526 293 A N 1.048 123.864 122.820 -0.007 0.000 2.304 293 A HA 0.514 4.829 4.320 -0.008 0.000 0.301 293 A C -2.387 175.190 177.584 -0.011 0.000 1.132 293 A CA -1.404 50.630 52.037 -0.006 0.000 0.819 293 A CB 0.437 19.435 19.000 -0.003 0.000 1.094 293 A HN -0.113 nan 8.150 nan 0.000 0.492 294 P HA 0.162 nan 4.420 nan 0.000 0.271 294 P C -0.318 176.975 177.300 -0.011 0.000 1.216 294 P CA 0.044 63.139 63.100 -0.009 0.000 0.771 294 P CB 0.949 32.643 31.700 -0.011 0.000 0.864 295 S N 3.458 119.158 115.700 -0.000 0.000 2.489 295 S HA 0.331 4.796 4.470 -0.008 0.000 0.277 295 S C -0.379 174.229 174.600 0.015 0.000 1.230 295 S CA -0.564 57.637 58.200 0.002 0.000 1.053 295 S CB -0.417 62.785 63.200 0.003 0.000 0.955 295 S HN 0.196 nan 8.310 nan 0.000 0.488 296 L N 5.815 127.043 121.223 0.009 0.000 2.264 296 L HA 0.502 4.837 4.340 -0.008 0.000 0.289 296 L C 0.785 177.678 176.870 0.039 0.000 1.044 296 L CA -0.069 54.787 54.840 0.028 0.000 0.807 296 L CB 0.763 42.816 42.059 -0.010 0.000 1.192 296 L HN 0.884 nan 8.230 nan 0.000 0.425 297 T N -1.585 113.006 114.554 0.061 0.000 2.916 297 T HA 0.420 4.766 4.350 -0.008 0.000 0.292 297 T C -0.247 174.488 174.700 0.057 0.000 1.064 297 T CA -0.767 61.361 62.100 0.047 0.000 1.011 297 T CB 2.029 70.917 68.868 0.034 0.000 1.152 297 T HN 0.585 nan 8.240 nan 0.000 0.510 298 D N 1.025 121.447 120.400 0.037 0.000 2.735 298 D HA -0.134 4.501 4.640 -0.008 0.000 0.235 298 D C -0.303 176.023 176.300 0.044 0.000 1.175 298 D CA 0.645 54.663 54.000 0.031 0.000 0.683 298 D CB -0.790 40.022 40.800 0.020 0.000 1.008 298 D HN 0.603 nan 8.370 nan 0.000 0.416 299 M N 0.602 120.231 119.600 0.048 0.000 2.216 299 M HA 0.230 4.705 4.480 -0.008 0.000 0.356 299 M C 0.699 177.020 176.300 0.035 0.000 1.205 299 M CA -0.066 55.269 55.300 0.059 0.000 1.122 299 M CB 1.739 34.373 32.600 0.056 0.000 1.571 299 M HN 0.118 nan 8.290 nan 0.000 0.464 300 S N 1.797 117.518 115.700 0.035 0.000 2.540 300 S HA 0.631 5.096 4.470 -0.008 0.000 0.275 300 S C -1.156 173.449 174.600 0.010 0.000 1.123 300 S CA -0.949 57.260 58.200 0.016 0.000 0.907 300 S CB 2.050 65.257 63.200 0.012 0.000 1.081 300 S HN 0.894 nan 8.310 nan 0.000 0.476 301 c N 2.520 121.111 118.600 -0.015 0.000 2.507 301 c HA 0.879 5.445 4.570 -0.008 0.000 0.319 301 c C -1.184 172.886 174.090 -0.033 0.000 1.208 301 c CA -0.164 56.141 56.329 -0.041 0.000 1.619 301 c CB 0.605 43.042 42.510 -0.122 0.000 2.230 301 c HN 1.107 nan 8.230 nan 0.000 0.492 302 E N 3.608 123.802 120.200 -0.009 0.000 2.308 302 E HA 0.593 4.938 4.350 -0.008 0.000 0.275 302 E C -1.748 174.887 176.600 0.057 0.000 0.890 302 E CA -0.768 55.642 56.400 0.018 0.000 0.754 302 E CB 1.618 31.335 29.700 0.029 0.000 1.207 302 E HN 0.318 nan 8.360 nan 0.000 0.426 303 V N 4.433 124.396 119.914 0.083 0.000 2.277 303 V HA 0.208 4.323 4.120 -0.008 0.000 0.269 303 V C -1.356 174.826 176.094 0.147 0.000 1.036 303 V CA -1.093 61.310 62.300 0.172 0.000 0.821 303 V CB 0.723 32.695 31.823 0.249 0.000 1.052 303 V HN 0.773 nan 8.190 nan 0.000 0.462 304 P HA 0.190 nan 4.420 nan 0.000 0.227 304 P C 0.258 177.619 177.300 0.103 0.000 1.161 304 P CA 0.597 63.757 63.100 0.099 0.000 0.788 304 P CB 0.805 32.551 31.700 0.077 0.000 0.822 305 A N -1.084 121.805 122.820 0.114 0.000 2.488 305 A HA 0.579 4.894 4.320 -0.008 0.000 0.295 305 A C -1.480 176.140 177.584 0.060 0.000 1.045 305 A CA -0.475 51.616 52.037 0.090 0.000 0.703 305 A CB 0.933 19.963 19.000 0.050 0.000 1.271 305 A HN 0.170 nan 8.150 nan 0.000 0.400 306 c N 1.387 120.026 118.600 0.064 0.000 2.891 306 c HA 0.877 5.442 4.570 -0.008 0.000 0.342 306 c C -0.734 173.354 174.090 -0.002 0.000 1.126 306 c CA 0.088 56.404 56.329 -0.022 0.000 1.322 306 c CB 1.253 43.796 42.510 0.055 0.000 1.763 306 c HN 0.993 nan 8.230 nan 0.000 0.491 307 T N 3.401 117.911 114.554 -0.073 0.000 2.949 307 T HA 0.324 4.669 4.350 -0.008 0.000 0.300 307 T C -0.831 173.798 174.700 -0.118 0.000 0.988 307 T CA -0.302 61.741 62.100 -0.096 0.000 0.993 307 T CB 0.482 69.299 68.868 -0.085 0.000 0.984 307 T HN 0.832 nan 8.240 nan 0.000 0.442 308 H N 0.822 119.863 119.070 -0.050 0.000 3.232 308 H HA 0.681 5.232 4.556 -0.008 0.000 0.254 308 H C -0.118 175.177 175.328 -0.055 0.000 1.213 308 H CA -0.316 55.700 56.048 -0.053 0.000 1.503 308 H CB -0.064 29.679 29.762 -0.033 0.000 1.563 308 H HN 0.267 nan 8.280 nan 0.000 0.490 309 S N 1.983 117.675 115.700 -0.013 0.000 2.740 309 S HA 0.265 4.731 4.470 -0.008 0.000 0.300 309 S C 0.855 175.436 174.600 -0.032 0.000 1.147 309 S CA -0.686 57.496 58.200 -0.029 0.000 0.871 309 S CB 1.821 64.998 63.200 -0.038 0.000 1.173 309 S HN 0.602 nan 8.310 nan 0.000 0.510 310 S N 1.651 117.342 115.700 -0.016 0.000 2.402 310 S HA -0.050 4.415 4.470 -0.008 0.000 0.229 310 S C 0.776 175.359 174.600 -0.028 0.000 1.021 310 S CA 1.004 59.194 58.200 -0.017 0.000 0.974 310 S CB -0.396 62.773 63.200 -0.052 0.000 0.800 310 S HN 0.839 nan 8.310 nan 0.000 0.484 311 D N -0.053 120.364 120.400 0.028 0.000 2.466 311 D HA 0.110 4.745 4.640 -0.008 0.000 0.262 311 D C -0.795 175.324 176.300 -0.302 0.000 1.177 311 D CA -0.729 53.163 54.000 -0.179 0.000 1.035 311 D CB 0.237 40.967 40.800 -0.116 0.000 1.105 311 D HN 0.119 nan 8.370 nan 0.000 0.551 312 F N -0.001 119.896 119.950 -0.087 0.000 2.662 312 F HA 0.315 4.837 4.527 -0.008 0.000 0.343 312 F C 1.681 177.375 175.800 -0.177 0.000 1.302 312 F CA -0.335 57.585 58.000 -0.132 0.000 1.142 312 F CB 0.268 39.204 39.000 -0.107 0.000 1.524 312 F HN 0.508 nan 8.300 nan 0.000 0.668 313 G N 1.304 110.035 108.800 -0.114 0.000 3.141 313 G HA2 0.350 4.305 3.960 -0.008 0.000 0.218 313 G HA3 0.350 4.305 3.960 -0.008 0.000 0.218 313 G C 0.566 175.303 174.900 -0.272 0.000 1.170 313 G CA 0.009 45.021 45.100 -0.147 0.000 0.769 313 G HN 0.733 nan 8.290 nan 0.000 0.546 314 G N -0.543 107.935 108.800 -0.536 0.000 2.495 314 G HA2 0.514 4.469 3.960 -0.008 0.000 0.318 314 G HA3 0.514 4.469 3.960 -0.008 0.000 0.318 314 G C -1.468 173.011 174.900 -0.702 0.000 1.257 314 G CA -0.411 44.079 45.100 -1.015 0.000 0.962 314 G HN 0.129 nan 8.290 nan 0.000 0.483 315 V N 0.698 120.488 119.914 -0.207 0.000 2.540 315 V HA 0.809 4.924 4.120 -0.008 0.000 0.302 315 V C 0.127 176.450 176.094 0.383 0.000 1.035 315 V CA -0.712 61.653 62.300 0.109 0.000 0.873 315 V CB 1.419 33.276 31.823 0.057 0.000 0.992 315 V HN 1.172 nan 8.190 nan 0.000 0.428 316 A N 5.582 128.647 122.820 0.408 0.000 2.374 316 A HA 0.899 5.214 4.320 -0.008 0.000 0.305 316 A C -1.009 176.678 177.584 0.172 0.000 1.053 316 A CA -0.489 51.739 52.037 0.318 0.000 0.726 316 A CB 1.080 20.266 19.000 0.310 0.000 1.229 316 A HN 0.762 nan 8.150 nan 0.000 0.431 317 I N 2.886 123.527 120.570 0.118 0.000 2.330 317 I HA 0.364 4.530 4.170 -0.008 0.000 0.289 317 I C -0.819 175.340 176.117 0.070 0.000 1.001 317 I CA -0.169 61.183 61.300 0.087 0.000 1.193 317 I CB 1.365 39.407 38.000 0.070 0.000 1.345 317 I HN 0.489 nan 8.210 nan 0.000 0.461 318 I N 6.972 127.595 120.570 0.087 0.000 2.355 318 I HA 0.313 4.478 4.170 -0.008 0.000 0.288 318 I C -0.133 176.076 176.117 0.154 0.000 0.999 318 I CA -0.625 60.731 61.300 0.094 0.000 1.163 318 I CB 1.071 39.118 38.000 0.079 0.000 1.316 318 I HN 0.438 nan 8.210 nan 0.000 0.454 319 K N 6.374 126.834 120.400 0.101 0.000 2.174 319 K HA 0.518 4.833 4.320 -0.008 0.000 0.275 319 K C -1.128 175.552 176.600 0.132 0.000 1.015 319 K CA -0.396 55.925 56.287 0.057 0.000 0.933 319 K CB 1.165 33.663 32.500 -0.003 0.000 1.025 319 K HN 0.516 nan 8.250 nan 0.000 0.463 320 Y N -1.586 118.715 120.300 0.000 0.000 2.655 320 Y HA 0.717 5.262 4.550 -0.008 0.000 0.336 320 Y C -1.607 174.292 175.900 -0.000 0.000 1.154 320 Y CA -1.553 56.547 58.100 -0.000 0.000 1.055 320 Y CB 1.371 39.831 38.460 0.001 0.000 1.295 320 Y HN 0.441 nan 8.280 nan 0.000 0.465 321 A N 1.528 124.458 122.820 0.184 0.000 2.375 321 A HA 0.873 5.188 4.320 -0.008 0.000 0.291 321 A C -0.975 176.720 177.584 0.185 0.000 1.160 321 A CA -0.224 51.874 52.037 0.102 0.000 0.747 321 A CB 0.177 19.203 19.000 0.044 0.000 1.170 321 A HN 1.437 nan 8.150 nan 0.000 0.458 322 A N 1.529 124.476 122.820 0.211 0.000 2.306 322 A HA 0.669 4.984 4.320 -0.008 0.000 0.330 322 A C 1.269 178.903 177.584 0.084 0.000 1.146 322 A CA 0.156 52.292 52.037 0.165 0.000 0.827 322 A CB 0.686 19.818 19.000 0.221 0.000 1.178 322 A HN 1.718 nan 8.150 nan 0.000 0.490 323 S N 0.897 116.629 115.700 0.054 0.000 2.395 323 S HA 0.061 4.526 4.470 -0.008 0.000 0.225 323 S C 0.664 175.281 174.600 0.029 0.000 1.027 323 S CA 1.085 59.304 58.200 0.032 0.000 0.965 323 S CB -0.411 62.800 63.200 0.019 0.000 0.812 323 S HN 0.912 nan 8.310 nan 0.000 0.482 324 K N -0.142 120.277 120.400 0.032 0.000 2.533 324 K HA 0.470 4.785 4.320 -0.008 0.000 0.284 324 K C -1.588 175.032 176.600 0.032 0.000 1.025 324 K CA -1.158 55.145 56.287 0.027 0.000 0.900 324 K CB 1.202 33.711 32.500 0.014 0.000 1.519 324 K HN -0.050 nan 8.250 nan 0.000 0.432 325 K N 0.278 120.694 120.400 0.026 0.000 2.276 325 K HA 0.481 4.796 4.320 -0.008 0.000 0.283 325 K C -0.581 176.025 176.600 0.010 0.000 1.044 325 K CA 0.100 56.402 56.287 0.026 0.000 0.944 325 K CB 0.842 33.356 32.500 0.023 0.000 1.012 325 K HN 0.801 nan 8.250 nan 0.000 0.472 326 G N 2.649 111.451 108.800 0.002 0.000 2.349 326 G HA2 0.148 4.103 3.960 -0.008 0.000 0.294 326 G HA3 0.148 4.103 3.960 -0.008 0.000 0.294 326 G C -1.741 173.142 174.900 -0.027 0.000 1.380 326 G CA -0.909 44.184 45.100 -0.012 0.000 0.811 326 G HN 0.475 nan 8.290 nan 0.000 0.519 327 K N -0.586 119.794 120.400 -0.035 0.000 2.201 327 K HA 0.601 4.916 4.320 -0.008 0.000 0.278 327 K C -0.884 175.683 176.600 -0.055 0.000 1.027 327 K CA -0.344 55.915 56.287 -0.047 0.000 0.909 327 K CB 1.552 34.022 32.500 -0.050 0.000 1.062 327 K HN 0.418 nan 8.250 nan 0.000 0.465 328 c N 2.218 120.777 118.600 -0.069 0.000 2.507 328 c HA 0.593 5.158 4.570 -0.008 0.000 0.319 328 c C 0.183 174.240 174.090 -0.055 0.000 1.208 328 c CA -0.871 55.416 56.329 -0.070 0.000 1.619 328 c CB 1.173 43.618 42.510 -0.107 0.000 2.230 328 c HN 0.890 nan 8.230 nan 0.000 0.492 329 A N 2.653 125.451 122.820 -0.035 0.000 2.363 329 A HA 0.634 4.949 4.320 -0.008 0.000 0.270 329 A C -0.474 177.116 177.584 0.011 0.000 1.121 329 A CA -0.110 51.919 52.037 -0.013 0.000 0.800 329 A CB 0.293 19.288 19.000 -0.008 0.000 1.052 329 A HN 0.764 nan 8.150 nan 0.000 0.493 330 V N 4.555 124.489 119.914 0.033 0.000 2.384 330 V HA 0.424 4.539 4.120 -0.008 0.000 0.287 330 V C -0.086 176.089 176.094 0.136 0.000 1.020 330 V CA -0.328 62.006 62.300 0.055 0.000 0.850 330 V CB 1.045 32.881 31.823 0.022 0.000 0.987 330 V HN 0.973 nan 8.190 nan 0.000 0.436 331 H N 2.559 121.646 119.070 0.027 0.000 2.974 331 H HA 0.381 4.932 4.556 -0.008 0.000 0.366 331 H C -0.880 174.483 175.328 0.059 0.000 1.155 331 H CA -0.326 55.749 56.048 0.045 0.000 1.186 331 H CB 2.452 32.240 29.762 0.045 0.000 1.799 331 H HN 0.600 nan 8.280 nan 0.000 0.541 332 S N 3.880 119.324 115.700 -0.427 0.000 2.489 332 S HA 0.120 4.585 4.470 -0.008 0.000 0.277 332 S C 1.266 175.783 174.600 -0.137 0.000 1.230 332 S CA -0.691 57.387 58.200 -0.203 0.000 1.053 332 S CB 0.300 63.377 63.200 -0.205 0.000 0.955 332 S HN 0.550 nan 8.310 nan 0.000 0.488 333 M N 3.406 123.032 119.600 0.043 0.000 2.558 333 M HA 0.080 4.555 4.480 -0.008 0.000 0.255 333 M C 0.512 176.857 176.300 0.075 0.000 1.113 333 M CA 0.550 55.911 55.300 0.100 0.000 1.097 333 M CB -1.168 31.494 32.600 0.103 0.000 1.426 333 M HN 0.456 nan 8.290 nan 0.000 0.488 334 T N 1.313 115.898 114.554 0.051 0.000 2.767 334 T HA 0.269 4.614 4.350 -0.008 0.000 0.284 334 T C 1.120 175.826 174.700 0.011 0.000 0.973 334 T CA -0.557 61.571 62.100 0.047 0.000 0.996 334 T CB 1.230 70.144 68.868 0.077 0.000 0.927 334 T HN 0.141 nan 8.240 nan 0.000 0.456 335 N N 2.213 120.929 118.700 0.026 0.000 2.381 335 N HA -0.073 4.662 4.740 -0.008 0.000 0.182 335 N C 1.912 177.423 175.510 0.003 0.000 1.025 335 N CA 0.646 53.710 53.050 0.023 0.000 0.888 335 N CB -0.135 38.376 38.487 0.040 0.000 0.965 335 N HN 0.735 nan 8.380 nan 0.000 0.438 336 A N 0.340 123.156 122.820 -0.007 0.000 2.066 336 A HA 0.091 4.406 4.320 -0.008 0.000 0.218 336 A C 0.902 178.449 177.584 -0.061 0.000 1.157 336 A CA 0.461 52.485 52.037 -0.021 0.000 0.670 336 A CB 0.249 19.244 19.000 -0.008 0.000 0.804 336 A HN 0.031 nan 8.150 nan 0.000 0.453 337 V N 0.765 120.610 119.914 -0.116 0.000 2.555 337 V HA 0.528 4.643 4.120 -0.008 0.000 0.302 337 V C -0.146 175.856 176.094 -0.153 0.000 1.038 337 V CA -0.108 62.057 62.300 -0.225 0.000 0.887 337 V CB 1.653 33.094 31.823 -0.637 0.000 0.991 337 V HN 0.408 nan 8.190 nan 0.000 0.434 338 T N 2.094 116.610 114.554 -0.063 0.000 2.841 338 T HA 0.766 5.111 4.350 -0.008 0.000 0.285 338 T C -0.751 174.086 174.700 0.228 0.000 0.991 338 T CA -0.488 61.639 62.100 0.045 0.000 0.966 338 T CB 1.264 70.176 68.868 0.073 0.000 0.962 338 T HN 0.332 nan 8.240 nan 0.000 0.438 339 I N 3.043 123.700 120.570 0.145 0.000 2.385 339 I HA 0.432 4.597 4.170 -0.008 0.000 0.294 339 I C 1.842 177.963 176.117 0.007 0.000 0.988 339 I CA -1.057 60.318 61.300 0.126 0.000 1.265 339 I CB 1.613 39.640 38.000 0.045 0.000 1.388 339 I HN 0.710 nan 8.210 nan 0.000 0.480 340 R N 3.184 123.442 120.500 -0.403 0.000 2.075 340 R HA -0.056 4.279 4.340 -0.008 0.000 0.232 340 R C 0.152 176.268 176.300 -0.307 0.000 1.126 340 R CA 1.071 56.699 56.100 -0.786 0.000 0.963 340 R CB 0.221 29.731 30.300 -1.316 0.000 0.858 340 R HN 0.594 nan 8.270 nan 0.000 0.435 341 E N -0.991 119.096 120.200 -0.188 0.000 2.360 341 E HA 0.094 4.439 4.350 -0.008 0.000 0.269 341 E C -0.036 176.543 176.600 -0.036 0.000 1.022 341 E CA 0.327 56.670 56.400 -0.094 0.000 0.887 341 E CB 1.582 31.244 29.700 -0.062 0.000 0.990 341 E HN 0.335 nan 8.360 nan 0.000 0.426 342 A N 3.386 126.194 122.820 -0.021 0.000 2.070 342 A HA 0.145 4.460 4.320 -0.008 0.000 0.202 342 A C 0.335 177.917 177.584 -0.003 0.000 1.277 342 A CA 0.234 52.278 52.037 0.011 0.000 0.872 342 A CB 0.412 19.422 19.000 0.016 0.000 0.933 342 A HN 0.532 nan 8.150 nan 0.000 0.475 343 E N -0.054 120.131 120.200 -0.025 0.000 2.321 343 E HA 0.520 4.865 4.350 -0.008 0.000 0.281 343 E C -1.821 174.754 176.600 -0.041 0.000 0.910 343 E CA -0.621 55.757 56.400 -0.037 0.000 0.770 343 E CB 1.621 31.290 29.700 -0.051 0.000 1.225 343 E HN 0.437 nan 8.360 nan 0.000 0.417 344 I N -0.026 120.516 120.570 -0.046 0.000 2.828 344 I HA 0.552 4.717 4.170 -0.008 0.000 0.302 344 I C -0.586 175.501 176.117 -0.050 0.000 1.101 344 I CA -0.941 60.333 61.300 -0.043 0.000 1.031 344 I CB 1.938 39.916 38.000 -0.037 0.000 1.231 344 I HN 0.386 nan 8.210 nan 0.000 0.427 345 E N 2.549 122.732 120.200 -0.030 0.000 2.259 345 E HA 0.527 4.872 4.350 -0.008 0.000 0.281 345 E C -1.411 175.181 176.600 -0.012 0.000 1.037 345 E CA -0.443 55.946 56.400 -0.020 0.000 0.854 345 E CB 1.243 30.943 29.700 -0.001 0.000 1.051 345 E HN 0.574 nan 8.360 nan 0.000 0.409 346 V N 4.919 124.811 119.914 -0.036 0.000 2.459 346 V HA 0.424 4.539 4.120 -0.008 0.000 0.295 346 V C -0.571 175.581 176.094 0.096 0.000 1.029 346 V CA -0.382 61.892 62.300 -0.044 0.000 0.874 346 V CB 1.718 33.376 31.823 -0.275 0.000 0.985 346 V HN 0.787 nan 8.190 nan 0.000 0.438 347 E N 3.305 123.666 120.200 0.268 0.000 2.343 347 E HA 0.510 4.855 4.350 -0.008 0.000 0.286 347 E C 0.227 176.936 176.600 0.181 0.000 0.915 347 E CA 0.249 56.759 56.400 0.182 0.000 0.784 347 E CB 1.793 31.552 29.700 0.098 0.000 1.251 347 E HN 1.023 nan 8.360 nan 0.000 0.407 348 G N 3.924 112.796 108.800 0.120 0.000 2.574 348 G HA2 -0.361 3.594 3.960 -0.008 0.000 0.295 348 G HA3 -0.361 3.594 3.960 -0.008 0.000 0.295 348 G C -0.286 174.584 174.900 -0.050 0.000 1.300 348 G CA 0.292 45.415 45.100 0.039 0.000 0.944 348 G HN 0.674 nan 8.290 nan 0.000 0.551 349 N N 0.853 119.485 118.700 -0.114 0.000 2.663 349 N HA 0.510 5.245 4.740 -0.008 0.000 0.250 349 N C 0.001 175.327 175.510 -0.308 0.000 1.129 349 N CA 0.601 53.529 53.050 -0.202 0.000 0.995 349 N CB 1.304 39.725 38.487 -0.111 0.000 1.324 349 N HN 0.646 nan 8.380 nan 0.000 0.512 350 S N 1.202 116.515 115.700 -0.645 0.000 2.851 350 S HA 0.516 4.981 4.470 -0.008 0.000 0.313 350 S C -1.669 172.469 174.600 -0.769 0.000 1.163 350 S CA -0.749 57.104 58.200 -0.579 0.000 0.850 350 S CB 0.968 63.958 63.200 -0.351 0.000 1.245 350 S HN 0.528 nan 8.310 nan 0.000 0.558 351 Q N 0.701 120.327 119.800 -0.290 0.000 2.423 351 Q HA 0.754 5.089 4.340 -0.008 0.000 0.278 351 Q C -1.446 174.681 176.000 0.213 0.000 1.097 351 Q CA -1.072 54.725 55.803 -0.010 0.000 0.809 351 Q CB 1.516 30.247 28.738 -0.011 0.000 1.391 351 Q HN 0.601 nan 8.270 nan 0.000 0.428 352 L N -1.657 119.720 121.223 0.257 0.000 2.370 352 L HA 0.637 4.972 4.340 -0.008 0.000 0.266 352 L C -0.847 176.089 176.870 0.110 0.000 1.002 352 L CA -0.832 54.114 54.840 0.177 0.000 0.818 352 L CB 2.227 44.373 42.059 0.145 0.000 1.325 352 L HN 0.775 nan 8.230 nan 0.000 0.418 353 Q N 2.884 122.732 119.800 0.080 0.000 2.322 353 Q HA 0.736 5.071 4.340 -0.008 0.000 0.265 353 Q C -1.294 174.744 176.000 0.064 0.000 0.985 353 Q CA -0.749 55.098 55.803 0.073 0.000 0.849 353 Q CB 1.896 30.667 28.738 0.056 0.000 1.274 353 Q HN 0.813 nan 8.270 nan 0.000 0.449 354 I N -0.341 120.289 120.570 0.099 0.000 2.569 354 I HA 0.599 4.764 4.170 -0.008 0.000 0.296 354 I C -0.670 175.542 176.117 0.158 0.000 1.028 354 I CA -0.710 60.650 61.300 0.100 0.000 1.082 354 I CB 2.488 40.553 38.000 0.108 0.000 1.264 354 I HN 0.245 nan 8.210 nan 0.000 0.429 355 S N 4.750 120.488 115.700 0.063 0.000 2.462 355 S HA 0.756 5.221 4.470 -0.008 0.000 0.294 355 S C -0.708 173.993 174.600 0.168 0.000 1.144 355 S CA -0.490 57.733 58.200 0.039 0.000 1.088 355 S CB 0.716 63.837 63.200 -0.132 0.000 1.009 355 S HN 0.562 nan 8.310 nan 0.000 0.484 356 F N 0.091 120.133 119.950 0.154 0.000 2.588 356 F HA 0.839 5.361 4.527 -0.008 0.000 0.314 356 F C -0.335 175.589 175.800 0.208 0.000 1.069 356 F CA -1.025 57.096 58.000 0.203 0.000 0.931 356 F CB 1.329 40.286 39.000 -0.071 0.000 1.260 356 F HN 0.395 nan 8.300 nan 0.000 0.465 357 S N 1.509 117.333 115.700 0.207 0.000 2.473 357 S HA 0.745 5.210 4.470 -0.008 0.000 0.307 357 S C -0.879 173.689 174.600 -0.053 0.000 1.094 357 S CA -0.130 57.987 58.200 -0.138 0.000 1.070 357 S CB 1.323 64.178 63.200 -0.574 0.000 1.019 357 S HN 1.105 nan 8.310 nan 0.000 0.480 358 T N 2.299 116.831 114.554 -0.038 0.000 2.843 358 T HA 0.688 5.033 4.350 -0.008 0.000 0.302 358 T C 0.146 174.857 174.700 0.020 0.000 1.232 358 T CA 0.176 62.274 62.100 -0.002 0.000 1.009 358 T CB 1.336 70.233 68.868 0.048 0.000 1.254 358 T HN 0.735 nan 8.240 nan 0.000 0.504 359 A N 2.035 124.855 122.820 -0.000 0.000 2.324 359 A HA 0.540 4.855 4.320 -0.008 0.000 0.220 359 A C 0.225 177.723 177.584 -0.144 0.000 1.209 359 A CA 0.014 52.044 52.037 -0.012 0.000 0.918 359 A CB -0.071 18.916 19.000 -0.022 0.000 0.959 359 A HN 0.548 nan 8.150 nan 0.000 0.507 360 L N -0.433 120.724 121.223 -0.111 0.000 2.397 360 L HA 0.436 4.771 4.340 -0.008 0.000 0.271 360 L C 1.651 178.391 176.870 -0.218 0.000 1.148 360 L CA 0.478 55.226 54.840 -0.153 0.000 0.825 360 L CB 1.161 43.194 42.059 -0.045 0.000 1.117 360 L HN 0.251 nan 8.230 nan 0.000 0.456 361 A N 1.419 124.081 122.820 -0.263 0.000 1.897 361 A HA 0.013 4.328 4.320 -0.008 0.000 0.215 361 A C 0.998 178.567 177.584 -0.025 0.000 1.181 361 A CA 0.953 52.895 52.037 -0.158 0.000 0.620 361 A CB -0.114 18.819 19.000 -0.113 0.000 0.821 361 A HN 0.595 nan 8.150 nan 0.000 0.443 362 S N 0.206 115.900 115.700 -0.010 0.000 2.516 362 S HA 0.596 5.061 4.470 -0.008 0.000 0.268 362 S C -0.345 174.291 174.600 0.060 0.000 1.251 362 S CA -0.189 58.030 58.200 0.031 0.000 1.153 362 S CB 0.980 64.196 63.200 0.027 0.000 1.009 362 S HN 0.655 nan 8.310 nan 0.000 0.479 363 A N 3.183 126.071 122.820 0.114 0.000 2.279 363 A HA 0.471 4.786 4.320 -0.008 0.000 0.306 363 A C 0.072 177.782 177.584 0.211 0.000 1.300 363 A CA -0.518 51.626 52.037 0.179 0.000 0.925 363 A CB 0.247 19.390 19.000 0.239 0.000 1.152 363 A HN 0.693 nan 8.150 nan 0.000 0.544 364 E N 2.358 122.641 120.200 0.139 0.000 2.102 364 E HA 0.477 4.822 4.350 -0.008 0.000 0.263 364 E C -1.307 175.279 176.600 -0.023 0.000 0.894 364 E CA -0.198 56.206 56.400 0.007 0.000 0.746 364 E CB 1.009 30.783 29.700 0.123 0.000 1.129 364 E HN 0.640 nan 8.360 nan 0.000 0.416 365 F N -0.354 119.369 119.950 -0.379 0.000 2.588 365 F HA 0.635 5.158 4.527 -0.008 0.000 0.314 365 F C -0.507 175.047 175.800 -0.410 0.000 1.069 365 F CA -1.453 56.355 58.000 -0.321 0.000 0.931 365 F CB 1.095 39.943 39.000 -0.254 0.000 1.260 365 F HN -0.000 nan 8.300 nan 0.000 0.465 366 R N 1.725 122.171 120.500 -0.089 0.000 2.338 366 R HA 0.695 5.030 4.340 -0.008 0.000 0.317 366 R C -1.505 174.804 176.300 0.016 0.000 0.968 366 R CA -1.015 55.034 56.100 -0.086 0.000 0.849 366 R CB 2.127 32.440 30.300 0.022 0.000 1.128 366 R HN 0.619 nan 8.270 nan 0.000 0.448 367 V N 3.351 123.252 119.914 -0.022 0.000 2.398 367 V HA 0.198 4.313 4.120 -0.008 0.000 0.286 367 V C -0.067 176.045 176.094 0.030 0.000 1.026 367 V CA -0.614 61.705 62.300 0.030 0.000 0.868 367 V CB 1.456 33.291 31.823 0.019 0.000 0.982 367 V HN 0.692 nan 8.190 nan 0.000 0.443 368 Q N 3.873 123.710 119.800 0.061 0.000 2.430 368 Q HA 0.456 4.791 4.340 -0.008 0.000 0.245 368 Q C -1.311 174.714 176.000 0.041 0.000 1.021 368 Q CA -0.367 55.471 55.803 0.058 0.000 0.867 368 Q CB 1.530 30.321 28.738 0.090 0.000 1.210 368 Q HN 0.653 nan 8.270 nan 0.000 0.487 369 V N 4.539 124.455 119.914 0.004 0.000 2.348 369 V HA 0.145 4.260 4.120 -0.008 0.000 0.270 369 V C 0.918 176.989 176.094 -0.039 0.000 1.037 369 V CA -0.463 61.818 62.300 -0.033 0.000 0.872 369 V CB 0.172 31.946 31.823 -0.082 0.000 1.002 369 V HN 1.145 nan 8.190 nan 0.000 0.464 370 c N 4.142 122.723 118.600 -0.033 0.000 5.145 370 c HA -0.286 4.279 4.570 -0.008 0.000 0.287 370 c C 2.272 176.358 174.090 -0.007 0.000 2.128 370 c CA 1.411 57.724 56.329 -0.026 0.000 1.936 370 c CB -1.556 40.928 42.510 -0.044 0.000 3.230 370 c HN 0.904 nan 8.230 nan 0.000 0.589 371 S N -0.292 115.403 115.700 -0.008 0.000 2.629 371 S HA 0.241 4.706 4.470 -0.008 0.000 0.236 371 S C -0.096 174.506 174.600 0.004 0.000 1.010 371 S CA 0.576 58.777 58.200 0.000 0.000 0.981 371 S CB 0.740 63.938 63.200 -0.005 0.000 0.919 371 S HN 0.808 nan 8.310 nan 0.000 0.514 372 T N 2.191 116.747 114.554 0.002 0.000 2.855 372 T HA 0.473 4.818 4.350 -0.008 0.000 0.281 372 T C -0.520 174.188 174.700 0.013 0.000 1.007 372 T CA -0.568 61.536 62.100 0.007 0.000 1.009 372 T CB 1.886 70.757 68.868 0.006 0.000 0.983 372 T HN 0.086 nan 8.240 nan 0.000 0.455 373 Q N 0.938 120.750 119.800 0.020 0.000 2.235 373 Q HA 0.742 5.077 4.340 -0.008 0.000 0.256 373 Q C -1.223 174.789 176.000 0.019 0.000 0.951 373 Q CA -0.837 54.980 55.803 0.024 0.000 0.890 373 Q CB 2.467 31.226 28.738 0.035 0.000 1.279 373 Q HN 0.429 nan 8.270 nan 0.000 0.444 374 V N 1.993 121.911 119.914 0.007 0.000 2.686 374 V HA 0.258 4.373 4.120 -0.008 0.000 0.306 374 V C -1.593 174.475 176.094 -0.044 0.000 1.065 374 V CA -0.582 61.716 62.300 -0.004 0.000 0.894 374 V CB 1.815 33.632 31.823 -0.009 0.000 1.004 374 V HN 0.864 nan 8.190 nan 0.000 0.424 375 H N 5.293 124.293 119.070 -0.117 0.000 2.620 375 H HA 0.547 5.098 4.556 -0.008 0.000 0.313 375 H C -0.480 174.681 175.328 -0.278 0.000 1.075 375 H CA 0.165 56.104 56.048 -0.180 0.000 1.397 375 H CB 0.780 30.469 29.762 -0.122 0.000 1.446 375 H HN 0.815 nan 8.280 nan 0.000 0.493 376 c N 4.551 122.666 118.600 -0.808 0.000 2.351 376 c HA 0.708 5.273 4.570 -0.008 0.000 0.326 376 c C 0.050 173.700 174.090 -0.733 0.000 1.272 376 c CA -0.698 55.133 56.329 -0.830 0.000 1.650 376 c CB 0.152 41.826 42.510 -1.394 0.000 2.257 376 c HN 0.934 nan 8.230 nan 0.000 0.505 377 A N 2.618 125.251 122.820 -0.311 0.000 2.256 377 A HA 0.781 5.096 4.320 -0.008 0.000 0.317 377 A C -0.126 177.432 177.584 -0.043 0.000 1.318 377 A CA -0.166 51.801 52.037 -0.117 0.000 0.894 377 A CB 0.314 19.313 19.000 -0.001 0.000 1.165 377 A HN 1.216 nan 8.150 nan 0.000 0.525 378 A N 2.371 125.214 122.820 0.039 0.000 2.343 378 A HA 0.696 5.011 4.320 -0.008 0.000 0.316 378 A C -0.355 177.307 177.584 0.129 0.000 1.104 378 A CA -0.461 51.682 52.037 0.178 0.000 0.768 378 A CB 0.862 20.123 19.000 0.435 0.000 1.213 378 A HN 0.780 nan 8.150 nan 0.000 0.456 379 E N 2.284 122.529 120.200 0.074 0.000 2.256 379 E HA 0.403 4.748 4.350 -0.008 0.000 0.243 379 E C -1.143 175.316 176.600 -0.234 0.000 0.925 379 E CA -0.418 55.961 56.400 -0.035 0.000 0.748 379 E CB 0.440 30.134 29.700 -0.010 0.000 1.206 379 E HN 0.732 nan 8.360 nan 0.000 0.428 380 c N 3.358 121.874 118.600 -0.141 0.000 2.388 380 c HA 0.435 5.000 4.570 -0.008 0.000 0.362 380 c C 0.101 174.087 174.090 -0.174 0.000 1.266 380 c CA -0.700 55.543 56.329 -0.144 0.000 2.028 380 c CB -0.429 42.153 42.510 0.121 0.000 2.440 380 c HN 0.735 nan 8.230 nan 0.000 0.547 381 H N 0.989 120.109 119.070 0.084 0.000 2.525 381 H HA 0.438 4.989 4.556 -0.008 0.000 0.340 381 H C -2.418 172.683 175.328 -0.379 0.000 1.168 381 H CA -1.635 54.401 56.048 -0.020 0.000 1.247 381 H CB 0.195 29.941 29.762 -0.027 0.000 1.568 381 H HN 0.409 nan 8.280 nan 0.000 0.536 382 P HA 0.004 nan 4.420 nan 0.000 0.269 382 P C -2.276 174.834 177.300 -0.317 0.000 1.209 382 P CA -0.899 61.964 63.100 -0.395 0.000 0.776 382 P CB 0.090 31.754 31.700 -0.061 0.000 0.876 383 P HA 0.153 nan 4.420 nan 0.000 0.277 383 P C 0.674 177.860 177.300 -0.190 0.000 1.271 383 P CA -0.384 62.584 63.100 -0.220 0.000 0.795 383 P CB 1.088 32.673 31.700 -0.192 0.000 1.101 384 K N -0.502 119.818 120.400 -0.134 0.000 2.025 384 K HA -0.046 4.269 4.320 -0.008 0.000 0.207 384 K C 0.044 176.564 176.600 -0.134 0.000 1.049 384 K CA 1.252 57.475 56.287 -0.108 0.000 0.933 384 K CB -0.049 32.413 32.500 -0.062 0.000 0.714 384 K HN 0.466 nan 8.250 nan 0.000 0.438 385 D N -0.835 119.484 120.400 -0.133 0.000 2.252 385 D HA 0.114 4.749 4.640 -0.008 0.000 0.245 385 D C 0.525 176.720 176.300 -0.175 0.000 1.009 385 D CA -0.468 53.465 54.000 -0.112 0.000 0.870 385 D CB 1.373 42.148 40.800 -0.041 0.000 1.251 385 D HN 0.214 nan 8.370 nan 0.000 0.460 386 H N 0.099 119.150 119.070 -0.032 0.000 2.512 386 H HA 0.119 4.670 4.556 -0.008 0.000 0.279 386 H C 0.288 175.585 175.328 -0.052 0.000 0.999 386 H CA 0.628 56.657 56.048 -0.032 0.000 1.283 386 H CB 1.137 30.887 29.762 -0.022 0.000 1.421 386 H HN 0.243 nan 8.280 nan 0.000 0.554 387 I N 2.080 122.675 120.570 0.041 0.000 2.509 387 I HA 0.177 4.343 4.170 -0.008 0.000 0.293 387 I C 0.331 176.391 176.117 -0.095 0.000 1.020 387 I CA -0.974 60.309 61.300 -0.029 0.000 1.088 387 I CB 1.960 39.953 38.000 -0.013 0.000 1.267 387 I HN -0.245 nan 8.210 nan 0.000 0.430 388 V N 2.740 122.539 119.914 -0.191 0.000 2.919 388 V HA 0.604 4.719 4.120 -0.008 0.000 0.316 388 V C 0.170 176.087 176.094 -0.295 0.000 1.077 388 V CA -0.815 61.275 62.300 -0.351 0.000 0.977 388 V CB 1.738 33.088 31.823 -0.788 0.000 1.039 388 V HN 0.853 nan 8.190 nan 0.000 0.441 389 N N 0.270 118.838 118.700 -0.220 0.000 2.321 389 N HA 0.305 5.040 4.740 -0.008 0.000 0.242 389 N C -0.576 174.971 175.510 0.060 0.000 1.141 389 N CA -0.419 52.606 53.050 -0.043 0.000 0.864 389 N CB -0.017 38.496 38.487 0.043 0.000 1.100 389 N HN 0.902 nan 8.380 nan 0.000 0.510 390 Y N -2.748 117.538 120.300 -0.024 0.000 2.513 390 Y HA 0.759 5.304 4.550 -0.008 0.000 0.340 390 Y C -2.849 173.028 175.900 -0.037 0.000 1.055 390 Y CA -2.435 55.647 58.100 -0.030 0.000 1.020 390 Y CB 0.355 38.793 38.460 -0.036 0.000 1.301 390 Y HN -0.145 nan 8.280 nan 0.000 0.453 391 P HA 0.000 nan 4.420 nan 0.000 0.216 391 P CA 0.000 63.118 63.100 0.031 0.000 0.800 391 P CB 0.000 31.718 31.700 0.031 0.000 0.726