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 1wta_1_A DATA FIRST_RESID 3 DATA SEQUENCE EITRPPGVRA HVGVIGGSGL YDPGIVENPV EVKVSTPYGN PSDFIVVGDV DATA SEQUENCE AGVKVAFLPR HGRGHRIPPH AINYRANIWA LKALGVKWVI SVSAVGSLRE DATA SEQUENCE DYRPGDFVVP DQFIDMTKNR RHYTFYDGPV TVHVSMADPF cEDLRQRLID DATA SEQUENCE SGRRLGYTVH ERGTYVCIEG PRFSTRAESR VWKDVFKADI IGMTLVPEIN DATA SEQUENCE LAcEAQLcYA TLAMVTDYDV WADRPVTAEE VERVMISNVE RARRMLYDVI DATA SEQUENCE PKLAGEPELE RCScCRALDT AAI 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.639 176.600 0.064 0.000 1.382 3 E CA 0.000 56.454 56.400 0.090 0.000 0.976 3 E CB 0.000 nan 29.700 nan 0.000 0.812 4 I N 2.250 122.857 120.570 0.062 0.000 2.371 4 I HA 0.548 4.727 4.170 0.015 0.000 0.290 4 I C 0.830 176.979 176.117 0.053 0.000 1.028 4 I CA -0.153 61.173 61.300 0.044 0.000 1.345 4 I CB 1.449 39.466 38.000 0.029 0.000 1.407 4 I HN 0.694 nan 8.210 nan 0.000 0.501 5 T N 3.934 118.518 114.554 0.050 0.000 2.924 5 T HA 0.621 4.980 4.350 0.015 0.000 0.291 5 T C -0.311 174.420 174.700 0.052 0.000 1.045 5 T CA -1.099 61.036 62.100 0.058 0.000 1.015 5 T CB 2.122 71.028 68.868 0.062 0.000 1.103 5 T HN 0.370 nan 8.240 nan 0.000 0.496 6 R N 2.294 122.833 120.500 0.064 0.000 2.483 6 R HA 0.466 4.815 4.340 0.015 0.000 0.303 6 R C -2.859 173.485 176.300 0.074 0.000 0.987 6 R CA -2.219 53.918 56.100 0.062 0.000 0.881 6 R CB 1.828 32.166 30.300 0.063 0.000 1.177 6 R HN 0.591 nan 8.270 nan 0.000 0.451 7 P HA 0.137 nan 4.420 nan 0.000 0.271 7 P C -2.463 174.862 177.300 0.041 0.000 1.233 7 P CA -1.198 61.926 63.100 0.040 0.000 0.789 7 P CB -0.125 31.593 31.700 0.030 0.000 0.951 8 P HA 0.091 nan 4.420 nan 0.000 0.276 8 P C 0.694 178.012 177.300 0.031 0.000 1.244 8 P CA 0.414 63.533 63.100 0.031 0.000 0.801 8 P CB 0.184 31.899 31.700 0.025 0.000 1.006 9 G N 0.187 109.005 108.800 0.030 0.000 2.153 9 G HA2 -0.203 3.767 3.960 0.015 0.000 0.252 9 G HA3 -0.203 3.767 3.960 0.015 0.000 0.252 9 G C 0.009 174.929 174.900 0.033 0.000 0.994 9 G CA -0.021 45.096 45.100 0.028 0.000 0.698 9 G HN 0.512 nan 8.290 nan 0.000 0.521 10 V N 1.758 121.696 119.914 0.041 0.000 2.555 10 V HA 0.561 4.690 4.120 0.015 0.000 0.286 10 V C 0.707 176.831 176.094 0.049 0.000 1.044 10 V CA -0.096 62.233 62.300 0.049 0.000 1.026 10 V CB 1.104 32.962 31.823 0.058 0.000 0.981 10 V HN 0.408 nan 8.190 nan 0.000 0.480 11 R N 2.841 123.373 120.500 0.053 0.000 2.837 11 R HA 0.921 5.270 4.340 0.015 0.000 0.271 11 R C -0.708 175.637 176.300 0.074 0.000 0.993 11 R CA -0.669 55.465 56.100 0.056 0.000 0.931 11 R CB 2.258 32.589 30.300 0.051 0.000 1.206 11 R HN 0.771 nan 8.270 nan 0.000 0.474 12 A N -0.174 122.696 122.820 0.083 0.000 2.587 12 A HA 0.488 4.817 4.320 0.015 0.000 0.293 12 A C -0.703 176.973 177.584 0.153 0.000 1.087 12 A CA -0.457 51.646 52.037 0.109 0.000 0.692 12 A CB 1.608 20.659 19.000 0.086 0.000 1.291 12 A HN 0.930 nan 8.150 nan 0.000 0.407 13 H N -0.385 118.722 119.070 0.063 0.000 2.594 13 H HA 0.494 5.059 4.556 0.016 0.000 0.274 13 H C -0.407 175.018 175.328 0.162 0.000 0.982 13 H CA 1.071 57.184 56.048 0.107 0.000 1.228 13 H CB 0.712 30.541 29.762 0.112 0.000 1.447 13 H HN 0.346 nan 8.280 nan 0.000 0.485 14 V N 1.144 121.130 119.914 0.120 0.000 2.487 14 V HA 0.563 4.692 4.120 0.015 0.000 0.298 14 V C 0.409 176.480 176.094 -0.039 0.000 1.028 14 V CA -0.455 61.869 62.300 0.040 0.000 0.860 14 V CB 1.416 33.220 31.823 -0.032 0.000 0.991 14 V HN 0.471 nan 8.190 nan 0.000 0.427 15 G N 2.896 111.679 108.800 -0.027 0.000 2.367 15 G HA2 0.594 4.563 3.960 0.015 0.000 0.314 15 G HA3 0.594 4.563 3.960 0.015 0.000 0.314 15 G C -1.053 173.771 174.900 -0.127 0.000 1.130 15 G CA -0.427 44.634 45.100 -0.064 0.000 0.864 15 G HN 0.559 nan 8.290 nan 0.000 0.486 16 V N 3.516 123.310 119.914 -0.201 0.000 2.376 16 V HA 0.367 4.496 4.120 0.015 0.000 0.287 16 V C -0.225 175.846 176.094 -0.038 0.000 1.015 16 V CA -0.498 61.691 62.300 -0.184 0.000 0.834 16 V CB 1.215 32.813 31.823 -0.375 0.000 1.001 16 V HN 0.618 nan 8.190 nan 0.000 0.428 17 I N 4.513 125.083 120.570 -0.001 0.000 2.362 17 I HA 0.875 5.054 4.170 0.015 0.000 0.289 17 I C 0.743 176.900 176.117 0.067 0.000 0.994 17 I CA 0.003 61.332 61.300 0.049 0.000 1.158 17 I CB 1.572 39.612 38.000 0.067 0.000 1.315 17 I HN 0.791 nan 8.210 nan 0.000 0.451 18 G N 3.786 112.646 108.800 0.099 0.000 2.392 18 G HA2 0.406 4.375 3.960 0.015 0.000 0.260 18 G HA3 0.406 4.375 3.960 0.015 0.000 0.260 18 G C -0.696 174.298 174.900 0.156 0.000 1.226 18 G CA -0.258 44.920 45.100 0.130 0.000 0.913 18 G HN 0.739 nan 8.290 nan 0.000 0.483 19 G N -0.360 108.545 108.800 0.175 0.000 2.527 19 G HA2 0.482 4.451 3.960 0.015 0.000 0.248 19 G HA3 0.482 4.451 3.960 0.015 0.000 0.248 19 G C 1.401 176.403 174.900 0.170 0.000 1.231 19 G CA 1.175 46.379 45.100 0.174 0.000 0.838 19 G HN 1.628 nan 8.290 nan 0.000 0.570 20 S N 0.865 116.655 115.700 0.149 0.000 2.442 20 S HA -0.070 4.409 4.470 0.015 0.000 0.236 20 S C 2.311 177.007 174.600 0.159 0.000 1.007 20 S CA 1.179 59.464 58.200 0.142 0.000 0.965 20 S CB -0.265 62.999 63.200 0.106 0.000 0.773 20 S HN 0.872 nan 8.310 nan 0.000 0.504 21 G N 1.502 110.390 108.800 0.146 0.000 2.559 21 G HA2 0.049 4.018 3.960 0.015 0.000 0.216 21 G HA3 0.049 4.018 3.960 0.015 0.000 0.216 21 G C 1.291 176.285 174.900 0.157 0.000 1.126 21 G CA 0.541 45.721 45.100 0.134 0.000 0.778 21 G HN 0.537 nan 8.290 nan 0.000 0.543 22 L N -0.958 120.382 121.223 0.196 0.000 2.093 22 L HA 0.083 4.432 4.340 0.015 0.000 0.208 22 L C 1.457 178.496 176.870 0.282 0.000 1.085 22 L CA -0.009 54.973 54.840 0.237 0.000 0.755 22 L CB -0.370 41.842 42.059 0.254 0.000 0.904 22 L HN 0.267 nan 8.230 nan 0.000 0.435 23 Y N 1.828 122.145 120.300 0.028 0.000 2.526 23 Y HA 0.044 4.604 4.550 0.016 0.000 0.330 23 Y C -0.167 175.661 175.900 -0.120 0.000 1.156 23 Y CA -0.495 57.421 58.100 -0.308 0.000 1.419 23 Y CB 0.280 38.445 38.460 -0.491 0.000 1.250 23 Y HN -0.056 nan 8.280 nan 0.000 0.540 24 D N 8.828 128.760 120.400 -0.779 0.000 2.471 24 D HA 0.286 4.935 4.640 0.015 0.000 0.245 24 D C -2.158 173.611 176.300 -0.885 0.000 1.116 24 D CA -2.518 51.102 54.000 -0.634 0.000 0.853 24 D CB 1.889 42.427 40.800 -0.436 0.000 1.123 24 D HN 0.339 nan 8.370 nan 0.000 0.540 25 P HA 0.048 nan 4.420 nan 0.000 0.226 25 P C 1.225 178.366 177.300 -0.265 0.000 1.153 25 P CA 0.340 63.181 63.100 -0.432 0.000 0.777 25 P CB 0.320 31.940 31.700 -0.134 0.000 0.794 26 G N -0.476 108.167 108.800 -0.262 0.000 2.598 26 G HA2 -0.063 3.906 3.960 0.015 0.000 0.215 26 G HA3 -0.063 3.906 3.960 0.015 0.000 0.215 26 G C 1.404 176.167 174.900 -0.229 0.000 1.131 26 G CA 0.228 45.209 45.100 -0.199 0.000 0.785 26 G HN 0.270 nan 8.290 nan 0.000 0.539 27 I N -0.235 120.137 120.570 -0.330 0.000 3.194 27 I HA 0.108 4.287 4.170 0.015 0.000 0.271 27 I C 0.389 176.387 176.117 -0.199 0.000 1.150 27 I CA 0.078 61.183 61.300 -0.324 0.000 1.440 27 I CB 0.480 38.104 38.000 -0.626 0.000 1.276 27 I HN -0.230 nan 8.210 nan 0.000 0.457 28 V N 3.925 123.707 119.914 -0.219 0.000 2.446 28 V HA 0.043 4.172 4.120 0.015 0.000 0.276 28 V C 0.178 176.278 176.094 0.011 0.000 1.030 28 V CA 0.041 62.322 62.300 -0.031 0.000 1.033 28 V CB 0.019 31.850 31.823 0.014 0.000 0.993 28 V HN 0.172 nan 8.190 nan 0.000 0.477 29 E N 4.530 124.758 120.200 0.047 0.000 2.301 29 E HA 0.230 4.589 4.350 0.015 0.000 0.275 29 E C 0.487 177.126 176.600 0.066 0.000 1.030 29 E CA -0.288 56.135 56.400 0.038 0.000 0.852 29 E CB 0.544 30.261 29.700 0.027 0.000 1.060 29 E HN 0.692 nan 8.360 nan 0.000 0.401 30 N N 0.707 119.436 118.700 0.049 0.000 2.714 30 N HA -0.128 4.621 4.740 0.015 0.000 0.252 30 N C -2.301 173.252 175.510 0.072 0.000 1.014 30 N CA 0.396 53.477 53.050 0.050 0.000 0.735 30 N CB -1.490 37.024 38.487 0.044 0.000 0.924 30 N HN 0.338 nan 8.380 nan 0.000 0.540 31 P HA 0.238 nan 4.420 nan 0.000 0.271 31 P C -0.091 177.238 177.300 0.047 0.000 1.216 31 P CA -0.005 63.162 63.100 0.111 0.000 0.776 31 P CB 1.644 33.447 31.700 0.173 0.000 0.881 32 V N 2.539 122.473 119.914 0.034 0.000 2.808 32 V HA 0.240 4.369 4.120 0.015 0.000 0.308 32 V C -0.480 175.596 176.094 -0.030 0.000 1.099 32 V CA -0.812 61.484 62.300 -0.006 0.000 0.920 32 V CB 2.071 33.903 31.823 0.015 0.000 1.014 32 V HN 0.481 nan 8.190 nan 0.000 0.425 33 E N 4.208 124.342 120.200 -0.110 0.000 2.316 33 E HA 0.503 4.862 4.350 0.015 0.000 0.275 33 E C -1.067 175.533 176.600 -0.001 0.000 1.029 33 E CA -0.226 56.088 56.400 -0.143 0.000 0.871 33 E CB 1.792 31.176 29.700 -0.528 0.000 1.022 33 E HN 0.540 nan 8.360 nan 0.000 0.418 34 V N 3.754 123.756 119.914 0.145 0.000 2.656 34 V HA 0.267 4.396 4.120 0.015 0.000 0.307 34 V C -0.343 175.900 176.094 0.248 0.000 1.051 34 V CA -1.024 61.376 62.300 0.167 0.000 0.893 34 V CB 1.860 33.754 31.823 0.117 0.000 0.999 34 V HN 0.564 nan 8.190 nan 0.000 0.426 35 K N 3.126 123.648 120.400 0.203 0.000 2.263 35 K HA 0.662 4.991 4.320 0.015 0.000 0.272 35 K C -1.220 175.435 176.600 0.091 0.000 1.033 35 K CA -0.548 55.819 56.287 0.133 0.000 0.884 35 K CB 2.038 34.606 32.500 0.114 0.000 1.107 35 K HN 0.436 nan 8.250 nan 0.000 0.460 36 V N 2.310 122.272 119.914 0.080 0.000 2.334 36 V HA 0.097 4.226 4.120 0.015 0.000 0.281 36 V C 0.290 176.435 176.094 0.084 0.000 1.016 36 V CA -0.709 61.648 62.300 0.095 0.000 0.832 36 V CB 1.425 33.322 31.823 0.122 0.000 0.999 36 V HN 0.790 nan 8.190 nan 0.000 0.439 37 S N 4.113 119.853 115.700 0.068 0.000 2.560 37 S HA 0.362 4.841 4.470 0.015 0.000 0.284 37 S C 0.315 174.926 174.600 0.019 0.000 1.327 37 S CA 0.343 58.553 58.200 0.017 0.000 1.055 37 S CB 0.424 63.622 63.200 -0.002 0.000 0.868 37 S HN 1.100 nan 8.310 nan 0.000 0.506 38 T N 2.174 116.641 114.554 -0.144 0.000 2.906 38 T HA 0.627 4.986 4.350 0.015 0.000 0.295 38 T C -2.528 171.772 174.700 -0.666 0.000 1.075 38 T CA -1.666 60.140 62.100 -0.490 0.000 1.005 38 T CB 1.556 70.258 68.868 -0.278 0.000 1.136 38 T HN 0.358 nan 8.240 nan 0.000 0.498 39 P HA 0.146 nan 4.420 nan 0.000 0.242 39 P C -0.118 176.600 177.300 -0.968 0.000 1.197 39 P CA 0.422 62.867 63.100 -1.092 0.000 0.765 39 P CB -0.294 30.551 31.700 -1.424 0.000 0.936 40 Y N -1.158 118.939 120.300 -0.340 0.000 2.531 40 Y HA 0.464 5.018 4.550 0.007 0.000 0.249 40 Y C 1.734 177.546 175.900 -0.146 0.000 1.168 40 Y CA 0.105 58.081 58.100 -0.207 0.000 1.226 40 Y CB -0.141 38.221 38.460 -0.162 0.000 1.177 40 Y HN 0.018 nan 8.280 nan 0.000 0.527 41 G N 0.967 109.718 108.800 -0.081 0.000 2.527 41 G HA2 -0.287 3.682 3.960 0.015 0.000 0.227 41 G HA3 -0.287 3.682 3.960 0.015 0.000 0.227 41 G C -0.645 174.227 174.900 -0.046 0.000 1.291 41 G CA -0.681 44.381 45.100 -0.063 0.000 0.904 41 G HN 0.306 nan 8.290 nan 0.000 0.577 42 N N 2.730 121.398 118.700 -0.054 0.000 2.475 42 N HA 0.509 5.258 4.740 0.015 0.000 0.267 42 N C -2.088 173.387 175.510 -0.059 0.000 1.169 42 N CA -0.511 52.495 53.050 -0.072 0.000 0.947 42 N CB 1.024 39.451 38.487 -0.099 0.000 1.061 42 N HN 0.396 nan 8.380 nan 0.000 0.466 43 P HA 0.029 nan 4.420 nan 0.000 0.271 43 P C 0.290 177.535 177.300 -0.092 0.000 1.238 43 P CA -0.147 62.924 63.100 -0.047 0.000 0.794 43 P CB 0.555 32.249 31.700 -0.009 0.000 0.959 44 S N -1.216 114.421 115.700 -0.104 0.000 2.400 44 S HA -0.112 4.367 4.470 0.015 0.000 0.232 44 S C 0.695 175.238 174.600 -0.095 0.000 1.025 44 S CA 1.544 59.672 58.200 -0.120 0.000 0.993 44 S CB -0.416 62.697 63.200 -0.146 0.000 0.808 44 S HN 0.613 nan 8.310 nan 0.000 0.478 45 D N -2.338 118.015 120.400 -0.078 0.000 2.768 45 D HA 0.330 4.979 4.640 0.015 0.000 0.327 45 D C -1.141 175.114 176.300 -0.075 0.000 1.302 45 D CA -0.855 53.096 54.000 -0.081 0.000 0.897 45 D CB 0.492 41.299 40.800 0.013 0.000 1.420 45 D HN -0.041 nan 8.370 nan 0.000 0.494 46 F N 0.823 120.766 119.950 -0.011 0.000 2.629 46 F HA 0.114 4.653 4.527 0.019 0.000 0.369 46 F C 1.094 176.894 175.800 -0.000 0.000 1.125 46 F CA 0.565 58.560 58.000 -0.008 0.000 1.330 46 F CB 0.154 39.139 39.000 -0.024 0.000 1.071 46 F HN 0.071 nan 8.300 nan 0.000 0.595 47 I N 3.390 124.097 120.570 0.228 0.000 2.331 47 I HA 0.228 4.407 4.170 0.015 0.000 0.292 47 I C -0.702 175.501 176.117 0.144 0.000 0.998 47 I CA -0.691 60.706 61.300 0.161 0.000 1.267 47 I CB 1.189 39.269 38.000 0.134 0.000 1.386 47 I HN 0.116 nan 8.210 nan 0.000 0.476 48 V N 7.650 127.634 119.914 0.116 0.000 2.364 48 V HA 0.276 4.405 4.120 0.015 0.000 0.272 48 V C 0.100 176.324 176.094 0.216 0.000 1.036 48 V CA -0.545 61.783 62.300 0.047 0.000 0.880 48 V CB 1.502 33.169 31.823 -0.259 0.000 0.991 48 V HN 0.381 nan 8.190 nan 0.000 0.460 49 V N 4.606 124.620 119.914 0.168 0.000 2.435 49 V HA 0.979 5.108 4.120 0.015 0.000 0.290 49 V C 0.618 176.835 176.094 0.206 0.000 1.030 49 V CA 0.206 62.625 62.300 0.198 0.000 0.881 49 V CB 1.338 33.239 31.823 0.131 0.000 0.983 49 V HN 1.046 nan 8.190 nan 0.000 0.445 50 G N 2.926 111.882 108.800 0.260 0.000 2.548 50 G HA2 0.496 4.465 3.960 0.015 0.000 0.301 50 G HA3 0.496 4.465 3.960 0.015 0.000 0.301 50 G C -2.129 172.899 174.900 0.215 0.000 1.349 50 G CA -0.638 44.598 45.100 0.226 0.000 0.792 50 G HN 0.483 nan 8.290 nan 0.000 0.481 51 D N 0.235 120.732 120.400 0.163 0.000 2.217 51 D HA 0.491 5.141 4.640 0.015 0.000 0.243 51 D C -0.654 175.723 176.300 0.129 0.000 1.054 51 D CA -0.168 53.906 54.000 0.123 0.000 0.838 51 D CB 2.497 43.342 40.800 0.075 0.000 1.162 51 D HN 0.156 nan 8.370 nan 0.000 0.472 52 V N 1.443 121.436 119.914 0.132 0.000 2.349 52 V HA 0.437 4.566 4.120 0.015 0.000 0.284 52 V C 0.593 176.731 176.094 0.073 0.000 1.014 52 V CA -0.818 61.559 62.300 0.129 0.000 0.826 52 V CB 1.041 33.003 31.823 0.232 0.000 1.009 52 V HN 0.830 nan 8.190 nan 0.000 0.431 53 A N 3.965 126.810 122.820 0.042 0.000 2.745 53 A HA 0.014 4.343 4.320 0.015 0.000 0.296 53 A C 1.749 179.339 177.584 0.010 0.000 1.500 53 A CA 1.363 53.410 52.037 0.018 0.000 0.766 53 A CB -1.522 17.486 19.000 0.014 0.000 1.030 53 A HN 2.617 nan 8.150 nan 0.000 0.489 54 G N -3.732 105.077 108.800 0.016 0.000 2.162 54 G HA2 -0.009 3.960 3.960 0.015 0.000 0.260 54 G HA3 -0.009 3.960 3.960 0.015 0.000 0.260 54 G C 0.297 175.197 174.900 -0.001 0.000 0.976 54 G CA 0.568 45.672 45.100 0.006 0.000 0.655 54 G HN 1.869 nan 8.290 nan 0.000 0.533 55 V N 1.241 121.163 119.914 0.015 0.000 2.394 55 V HA 0.406 4.535 4.120 0.015 0.000 0.282 55 V C 0.567 176.699 176.094 0.064 0.000 1.031 55 V CA -0.867 61.443 62.300 0.016 0.000 0.881 55 V CB 1.721 33.553 31.823 0.014 0.000 0.982 55 V HN 0.246 nan 8.190 nan 0.000 0.451 56 K N 3.781 124.229 120.400 0.079 0.000 2.312 56 K HA 0.529 4.859 4.320 0.015 0.000 0.287 56 K C -0.913 175.755 176.600 0.113 0.000 1.062 56 K CA -0.257 56.093 56.287 0.106 0.000 0.934 56 K CB 1.520 34.080 32.500 0.101 0.000 1.027 56 K HN 0.451 nan 8.250 nan 0.000 0.478 57 V N 1.906 121.880 119.914 0.100 0.000 2.555 57 V HA 0.498 4.627 4.120 0.015 0.000 0.302 57 V C -0.370 175.725 176.094 0.003 0.000 1.038 57 V CA -1.044 61.245 62.300 -0.018 0.000 0.887 57 V CB 1.725 33.475 31.823 -0.122 0.000 0.991 57 V HN 0.828 nan 8.190 nan 0.000 0.434 58 A N 4.436 127.200 122.820 -0.093 0.000 2.285 58 A HA 0.831 5.160 4.320 0.015 0.000 0.310 58 A C -0.972 176.559 177.584 -0.089 0.000 1.266 58 A CA -0.314 51.730 52.037 0.012 0.000 0.832 58 A CB 0.203 19.228 19.000 0.041 0.000 1.163 58 A HN 0.626 nan 8.150 nan 0.000 0.499 59 F N 2.479 122.479 119.950 0.084 0.000 2.410 59 F HA 0.547 5.083 4.527 0.014 0.000 0.349 59 F C 0.010 175.838 175.800 0.048 0.000 1.117 59 F CA -0.633 57.414 58.000 0.079 0.000 1.104 59 F CB 1.786 40.852 39.000 0.111 0.000 1.122 59 F HN 0.404 nan 8.300 nan 0.000 0.483 60 L N 7.322 128.661 121.223 0.193 0.000 2.446 60 L HA 0.562 4.911 4.340 0.015 0.000 0.268 60 L C -2.728 174.201 176.870 0.098 0.000 0.975 60 L CA -2.815 52.098 54.840 0.121 0.000 0.848 60 L CB 1.611 43.717 42.059 0.078 0.000 1.225 60 L HN 0.175 nan 8.230 nan 0.000 0.410 61 P HA 0.245 nan 4.420 nan 0.000 0.280 61 P C 0.115 177.405 177.300 -0.017 0.000 1.300 61 P CA -0.400 62.737 63.100 0.063 0.000 0.785 61 P CB 0.527 32.271 31.700 0.073 0.000 0.874 62 R N 3.686 124.145 120.500 -0.069 0.000 2.120 62 R HA -0.131 4.218 4.340 0.015 0.000 0.234 62 R C 1.015 177.093 176.300 -0.369 0.000 1.123 62 R CA 1.215 57.175 56.100 -0.234 0.000 0.975 62 R CB -0.802 29.326 30.300 -0.286 0.000 0.866 62 R HN 0.501 nan 8.270 nan 0.000 0.446 63 H N 0.589 119.534 119.070 -0.208 0.000 2.539 63 H HA 0.223 4.789 4.556 0.015 0.000 0.267 63 H C 0.733 175.935 175.328 -0.210 0.000 0.982 63 H CA 0.751 56.612 56.048 -0.313 0.000 1.146 63 H CB 0.307 29.657 29.762 -0.688 0.000 1.382 63 H HN 0.534 nan 8.280 nan 0.000 0.577 64 G N 1.631 110.404 108.800 -0.046 0.000 2.755 64 G HA2 -0.272 3.697 3.960 0.015 0.000 0.686 64 G HA3 -0.272 3.697 3.960 0.015 0.000 0.686 64 G C -0.273 174.643 174.900 0.027 0.000 1.427 64 G CA -0.433 44.658 45.100 -0.014 0.000 0.873 64 G HN 0.465 nan 8.290 nan 0.000 0.580 65 R N 0.637 121.163 120.500 0.044 0.000 2.585 65 R HA 0.418 4.767 4.340 0.015 0.000 0.275 65 R C 1.740 178.080 176.300 0.066 0.000 1.018 65 R CA 1.726 57.863 56.100 0.062 0.000 1.072 65 R CB -0.189 30.149 30.300 0.064 0.000 0.953 65 R HN 2.505 nan 8.270 nan 0.000 0.419 66 G N 2.583 111.433 108.800 0.084 0.000 2.162 66 G HA2 -0.354 3.616 3.960 0.015 0.000 0.260 66 G HA3 -0.354 3.616 3.960 0.015 0.000 0.260 66 G C 0.131 175.119 174.900 0.147 0.000 0.976 66 G CA 0.686 45.842 45.100 0.093 0.000 0.655 66 G HN 1.141 nan 8.290 nan 0.000 0.533 67 H N -1.191 117.897 119.070 0.030 0.000 2.748 67 H HA -0.181 4.384 4.556 0.015 0.000 0.322 67 H C 1.714 177.048 175.328 0.010 0.000 1.208 67 H CA 1.376 57.430 56.048 0.010 0.000 1.151 67 H CB -0.604 29.119 29.762 -0.064 0.000 1.505 67 H HN 0.674 nan 8.280 nan 0.000 0.429 68 R N 0.463 121.009 120.500 0.075 0.000 2.276 68 R HA 0.231 4.580 4.340 0.015 0.000 0.196 68 R C 0.156 176.471 176.300 0.024 0.000 0.961 68 R CA 1.033 57.164 56.100 0.052 0.000 1.024 68 R CB 0.710 31.024 30.300 0.024 0.000 0.940 68 R HN 0.327 nan 8.270 nan 0.000 0.480 69 I N 2.598 123.172 120.570 0.007 0.000 2.439 69 I HA 0.282 4.462 4.170 0.015 0.000 0.283 69 I C -2.365 173.760 176.117 0.013 0.000 1.023 69 I CA -2.687 58.587 61.300 -0.044 0.000 1.100 69 I CB 2.070 40.000 38.000 -0.116 0.000 1.238 69 I HN -0.230 nan 8.210 nan 0.000 0.445 70 P HA 0.202 nan 4.420 nan 0.000 0.272 70 P C -2.289 174.903 177.300 -0.180 0.000 1.240 70 P CA -1.437 61.613 63.100 -0.083 0.000 0.791 70 P CB 0.247 31.779 31.700 -0.280 0.000 0.978 71 P HA -0.208 nan 4.420 nan 0.000 0.216 71 P C 1.530 178.869 177.300 0.064 0.000 1.150 71 P CA 1.768 64.901 63.100 0.056 0.000 0.843 71 P CB -0.661 31.150 31.700 0.184 0.000 0.787 72 H N -1.633 117.497 119.070 0.101 0.000 2.524 72 H HA 0.242 4.805 4.556 0.012 0.000 0.282 72 H C 1.263 176.622 175.328 0.053 0.000 1.016 72 H CA 1.112 57.209 56.048 0.082 0.000 1.270 72 H CB -0.382 29.408 29.762 0.046 0.000 1.394 72 H HN 0.054 nan 8.280 nan 0.000 0.568 73 A N 1.398 124.091 122.820 -0.212 0.000 2.348 73 A HA 0.275 4.604 4.320 0.015 0.000 0.224 73 A C 0.999 178.491 177.584 -0.154 0.000 1.227 73 A CA -0.511 51.463 52.037 -0.104 0.000 0.885 73 A CB -0.123 18.775 19.000 -0.170 0.000 0.933 73 A HN 0.221 nan 8.150 nan 0.000 0.506 74 I N 1.300 121.714 120.570 -0.260 0.000 2.588 74 I HA -0.012 4.167 4.170 0.015 0.000 0.283 74 I C 0.349 176.193 176.117 -0.455 0.000 1.119 74 I CA -0.309 60.690 61.300 -0.501 0.000 1.419 74 I CB 0.495 37.920 38.000 -0.958 0.000 1.394 74 I HN 0.125 nan 8.210 nan 0.000 0.562 75 N N 6.187 124.688 118.700 -0.332 0.000 2.739 75 N HA 0.026 4.775 4.740 0.015 0.000 0.266 75 N C 0.552 175.926 175.510 -0.226 0.000 1.168 75 N CA 0.254 53.189 53.050 -0.192 0.000 1.055 75 N CB 0.033 38.457 38.487 -0.105 0.000 1.393 75 N HN 0.389 nan 8.380 nan 0.000 0.514 76 Y N 1.445 121.648 120.300 -0.162 0.000 2.181 76 Y HA -0.119 4.436 4.550 0.009 0.000 0.288 76 Y C 2.242 178.027 175.900 -0.192 0.000 1.146 76 Y CA 1.291 59.279 58.100 -0.187 0.000 1.164 76 Y CB 0.126 38.429 38.460 -0.260 0.000 0.982 76 Y HN 0.371 nan 8.280 nan 0.000 0.515 77 R N -0.249 120.156 120.500 -0.158 0.000 2.073 77 R HA -0.154 4.195 4.340 0.015 0.000 0.234 77 R C 2.551 178.928 176.300 0.129 0.000 1.134 77 R CA 1.176 57.096 56.100 -0.301 0.000 0.952 77 R CB -0.663 29.056 30.300 -0.968 0.000 0.850 77 R HN 0.335 nan 8.270 nan 0.000 0.433 78 A N 1.573 124.462 122.820 0.115 0.000 1.902 78 A HA -0.195 4.134 4.320 0.015 0.000 0.217 78 A C 1.742 179.452 177.584 0.211 0.000 1.181 78 A CA 1.580 53.754 52.037 0.228 0.000 0.623 78 A CB -0.459 18.604 19.000 0.105 0.000 0.818 78 A HN 0.249 nan 8.150 nan 0.000 0.443 79 N N 0.209 118.974 118.700 0.109 0.000 2.084 79 N HA -0.104 4.645 4.740 0.015 0.000 0.190 79 N C 1.542 177.155 175.510 0.172 0.000 1.030 79 N CA 1.522 54.627 53.050 0.092 0.000 0.849 79 N CB -0.343 38.144 38.487 -0.001 0.000 1.012 79 N HN 0.381 nan 8.380 nan 0.000 0.423 80 I N -0.070 120.640 120.570 0.233 0.000 2.353 80 I HA -0.177 4.002 4.170 0.015 0.000 0.248 80 I C 2.280 178.591 176.117 0.324 0.000 1.119 80 I CA 0.480 61.947 61.300 0.278 0.000 1.417 80 I CB -1.126 37.060 38.000 0.310 0.000 1.078 80 I HN 0.331 nan 8.210 nan 0.000 0.421 81 W N 2.607 124.059 121.300 0.255 0.000 2.338 81 W HA -0.241 4.433 4.660 0.023 0.000 0.304 81 W C 2.471 179.020 176.519 0.049 0.000 1.212 81 W CA 2.393 59.793 57.345 0.092 0.000 1.264 81 W CB -0.231 29.349 29.460 0.200 0.000 1.142 81 W HN 0.141 nan 8.180 nan 0.000 0.512 82 A N 0.741 123.793 122.820 0.387 0.000 1.898 82 A HA -0.172 4.157 4.320 0.015 0.000 0.216 82 A C 2.293 179.944 177.584 0.112 0.000 1.181 82 A CA 1.793 53.980 52.037 0.250 0.000 0.620 82 A CB -1.135 17.983 19.000 0.198 0.000 0.819 82 A HN 0.330 nan 8.150 nan 0.000 0.442 83 L N -0.837 120.444 121.223 0.097 0.000 2.017 83 L HA -0.195 4.154 4.340 0.015 0.000 0.208 83 L C 2.611 179.477 176.870 -0.005 0.000 1.073 83 L CA 1.843 56.715 54.840 0.054 0.000 0.745 83 L CB -0.411 41.690 42.059 0.071 0.000 0.894 83 L HN 0.339 nan 8.230 nan 0.000 0.432 84 K N 0.768 121.134 120.400 -0.057 0.000 2.097 84 K HA -0.133 4.196 4.320 0.015 0.000 0.206 84 K C 1.998 178.475 176.600 -0.205 0.000 1.049 84 K CA 1.585 57.778 56.287 -0.157 0.000 0.933 84 K CB -0.376 31.965 32.500 -0.265 0.000 0.717 84 K HN 0.228 nan 8.250 nan 0.000 0.442 85 A N 0.385 123.061 122.820 -0.239 0.000 1.972 85 A HA -0.063 4.266 4.320 0.015 0.000 0.219 85 A C 2.074 179.616 177.584 -0.070 0.000 1.169 85 A CA 1.377 53.297 52.037 -0.194 0.000 0.635 85 A CB -0.561 18.370 19.000 -0.114 0.000 0.810 85 A HN 0.336 nan 8.150 nan 0.000 0.446 86 L N -1.712 119.496 121.223 -0.026 0.000 2.395 86 L HA 0.120 4.469 4.340 0.015 0.000 0.218 86 L C 1.729 178.604 176.870 0.008 0.000 1.130 86 L CA 0.712 55.558 54.840 0.011 0.000 0.826 86 L CB -0.137 41.945 42.059 0.039 0.000 0.941 86 L HN 0.602 nan 8.230 nan 0.000 0.451 87 G N 0.102 108.889 108.800 -0.021 0.000 2.148 87 G HA2 -0.227 3.742 3.960 0.015 0.000 0.203 87 G HA3 -0.227 3.742 3.960 0.015 0.000 0.203 87 G C 0.317 175.212 174.900 -0.009 0.000 0.993 87 G CA -0.013 45.078 45.100 -0.015 0.000 0.661 87 G HN 0.191 nan 8.290 nan 0.000 0.518 88 V N -1.517 118.388 119.914 -0.016 0.000 2.872 88 V HA 0.636 4.765 4.120 0.015 0.000 0.307 88 V C 1.200 177.234 176.094 -0.100 0.000 1.072 88 V CA 0.692 62.973 62.300 -0.031 0.000 1.148 88 V CB 1.407 33.230 31.823 0.001 0.000 0.954 88 V HN 0.109 nan 8.190 nan 0.000 0.490 89 K N 2.326 122.607 120.400 -0.199 0.000 2.387 89 K HA 0.220 4.549 4.320 0.015 0.000 0.197 89 K C -0.229 176.154 176.600 -0.362 0.000 1.127 89 K CA 0.557 56.643 56.287 -0.335 0.000 0.950 89 K CB 0.385 32.573 32.500 -0.521 0.000 1.017 89 K HN 0.830 nan 8.250 nan 0.000 0.519 90 W N 1.068 122.245 121.300 -0.204 0.000 2.606 90 W HA 0.474 5.143 4.660 0.015 0.000 0.332 90 W C -0.441 176.027 176.519 -0.086 0.000 1.052 90 W CA -0.747 56.527 57.345 -0.118 0.000 1.223 90 W CB 1.341 30.723 29.460 -0.131 0.000 1.383 90 W HN -0.433 nan 8.180 nan 0.000 0.524 91 V N 4.683 124.707 119.914 0.184 0.000 2.443 91 V HA 0.379 4.508 4.120 0.015 0.000 0.293 91 V C -0.338 175.716 176.094 -0.066 0.000 1.021 91 V CA -0.986 61.357 62.300 0.071 0.000 0.848 91 V CB 1.230 33.148 31.823 0.158 0.000 0.998 91 V HN 0.407 nan 8.190 nan 0.000 0.424 92 I N 3.890 124.400 120.570 -0.100 0.000 2.304 92 I HA 0.368 4.547 4.170 0.015 0.000 0.291 92 I C 0.520 176.527 176.117 -0.182 0.000 1.018 92 I CA 0.163 61.369 61.300 -0.157 0.000 1.260 92 I CB 1.619 39.535 38.000 -0.139 0.000 1.390 92 I HN 0.625 nan 8.210 nan 0.000 0.475 93 S N 6.274 121.813 115.700 -0.269 0.000 2.508 93 S HA 0.618 5.097 4.470 0.015 0.000 0.284 93 S C -0.596 173.979 174.600 -0.042 0.000 1.192 93 S CA -0.528 57.579 58.200 -0.155 0.000 1.070 93 S CB 1.089 64.155 63.200 -0.224 0.000 1.004 93 S HN 0.329 nan 8.310 nan 0.000 0.493 94 V N 4.280 124.215 119.914 0.035 0.000 2.448 94 V HA 0.670 4.799 4.120 0.015 0.000 0.295 94 V C -0.138 176.044 176.094 0.146 0.000 1.025 94 V CA -0.522 61.834 62.300 0.093 0.000 0.859 94 V CB 1.604 33.485 31.823 0.097 0.000 0.988 94 V HN 0.921 nan 8.190 nan 0.000 0.431 95 S N 2.308 118.116 115.700 0.180 0.000 2.540 95 S HA 0.790 5.269 4.470 0.015 0.000 0.275 95 S C -0.169 174.547 174.600 0.192 0.000 1.123 95 S CA -0.406 57.925 58.200 0.218 0.000 0.907 95 S CB 1.952 65.325 63.200 0.289 0.000 1.081 95 S HN 1.085 nan 8.310 nan 0.000 0.476 96 A N 1.923 124.851 122.820 0.180 0.000 2.354 96 A HA 0.748 5.078 4.320 0.015 0.000 0.269 96 A C -0.055 177.599 177.584 0.117 0.000 1.109 96 A CA -0.428 51.684 52.037 0.124 0.000 0.800 96 A CB 0.005 19.075 19.000 0.116 0.000 1.045 96 A HN 1.295 nan 8.150 nan 0.000 0.489 97 V N -0.287 119.658 119.914 0.052 0.000 3.087 97 V HA 0.892 5.021 4.120 0.015 0.000 0.306 97 V C 0.223 176.307 176.094 -0.017 0.000 1.187 97 V CA -0.213 62.080 62.300 -0.010 0.000 0.999 97 V CB 1.237 33.020 31.823 -0.066 0.000 1.049 97 V HN 1.431 nan 8.190 nan 0.000 0.431 98 G N 0.977 109.769 108.800 -0.013 0.000 2.476 98 G HA2 0.517 4.487 3.960 0.015 0.000 0.269 98 G HA3 0.517 4.487 3.960 0.015 0.000 0.269 98 G C -0.209 174.707 174.900 0.027 0.000 1.195 98 G CA 0.147 45.248 45.100 0.002 0.000 0.843 98 G HN 1.351 nan 8.290 nan 0.000 0.545 99 S N 0.088 115.810 115.700 0.038 0.000 2.509 99 S HA 0.442 4.922 4.470 0.015 0.000 0.297 99 S C 0.648 175.390 174.600 0.238 0.000 1.118 99 S CA -0.850 57.411 58.200 0.103 0.000 1.074 99 S CB 0.995 64.205 63.200 0.017 0.000 1.038 99 S HN 0.417 nan 8.310 nan 0.000 0.498 100 L N 4.519 125.831 121.223 0.147 0.000 2.910 100 L HA 0.418 4.767 4.340 0.015 0.000 0.252 100 L C 0.485 177.300 176.870 -0.092 0.000 1.195 100 L CA -0.287 54.606 54.840 0.088 0.000 1.003 100 L CB -0.218 41.907 42.059 0.110 0.000 1.328 100 L HN 0.637 nan 8.230 nan 0.000 0.540 101 R N -1.349 119.131 120.500 -0.034 0.000 2.584 101 R HA 0.250 4.599 4.340 0.015 0.000 0.276 101 R C 0.351 176.692 176.300 0.068 0.000 1.046 101 R CA -0.720 55.309 56.100 -0.119 0.000 0.906 101 R CB 1.346 31.467 30.300 -0.299 0.000 1.215 101 R HN -0.211 nan 8.270 nan 0.000 0.449 102 E N 2.047 122.240 120.200 -0.011 0.000 2.097 102 E HA -0.240 4.119 4.350 0.015 0.000 0.196 102 E C 0.640 177.366 176.600 0.209 0.000 1.000 102 E CA 2.471 58.899 56.400 0.047 0.000 0.804 102 E CB 0.099 29.760 29.700 -0.065 0.000 0.740 102 E HN 0.824 nan 8.360 nan 0.000 0.454 103 D N -0.954 119.526 120.400 0.134 0.000 2.348 103 D HA -0.177 4.472 4.640 0.015 0.000 0.216 103 D C 0.066 176.548 176.300 0.304 0.000 0.970 103 D CA 0.233 54.352 54.000 0.199 0.000 0.889 103 D CB -0.661 40.235 40.800 0.159 0.000 0.912 103 D HN 0.116 nan 8.370 nan 0.000 0.524 104 Y N 1.914 122.167 120.300 -0.079 0.000 2.650 104 Y HA 0.353 4.911 4.550 0.015 0.000 0.343 104 Y C 0.762 176.659 175.900 -0.006 0.000 1.078 104 Y CA -1.154 56.867 58.100 -0.133 0.000 1.356 104 Y CB -0.079 38.257 38.460 -0.207 0.000 1.204 104 Y HN -0.264 nan 8.280 nan 0.000 0.508 105 R N 3.551 124.155 120.500 0.174 0.000 2.457 105 R HA 0.367 4.716 4.340 0.015 0.000 0.284 105 R C -2.586 173.633 176.300 -0.135 0.000 1.024 105 R CA -2.018 54.097 56.100 0.024 0.000 1.025 105 R CB 0.464 30.838 30.300 0.123 0.000 1.063 105 R HN 0.267 nan 8.270 nan 0.000 0.493 106 P HA -0.106 nan 4.420 nan 0.000 0.261 106 P C 0.665 177.865 177.300 -0.165 0.000 1.173 106 P CA 1.270 64.235 63.100 -0.225 0.000 0.760 106 P CB 0.473 32.048 31.700 -0.209 0.000 0.783 107 G N 2.334 111.004 108.800 -0.215 0.000 2.284 107 G HA2 -0.192 3.777 3.960 0.015 0.000 0.230 107 G HA3 -0.192 3.777 3.960 0.015 0.000 0.230 107 G C -0.071 174.601 174.900 -0.379 0.000 1.021 107 G CA -0.281 44.653 45.100 -0.278 0.000 0.619 107 G HN 0.506 nan 8.290 nan 0.000 0.510 108 D N 0.970 121.221 120.400 -0.249 0.000 2.382 108 D HA 0.524 5.173 4.640 0.015 0.000 0.245 108 D C 0.490 176.609 176.300 -0.302 0.000 1.120 108 D CA 0.059 53.930 54.000 -0.215 0.000 0.890 108 D CB 0.352 41.144 40.800 -0.014 0.000 1.201 108 D HN 0.125 nan 8.370 nan 0.000 0.433 109 F N 0.449 120.340 119.950 -0.099 0.000 2.371 109 F HA 0.390 4.926 4.527 0.015 0.000 0.329 109 F C 0.585 176.335 175.800 -0.083 0.000 1.107 109 F CA -0.520 57.439 58.000 -0.069 0.000 1.137 109 F CB 0.908 39.877 39.000 -0.051 0.000 1.214 109 F HN -0.077 nan 8.300 nan 0.000 0.536 110 V N 2.633 122.645 119.914 0.163 0.000 2.686 110 V HA 0.364 4.493 4.120 0.015 0.000 0.306 110 V C -0.880 175.258 176.094 0.073 0.000 1.065 110 V CA -0.868 61.471 62.300 0.065 0.000 0.894 110 V CB 1.944 33.794 31.823 0.045 0.000 1.004 110 V HN 0.443 nan 8.190 nan 0.000 0.424 111 V N 7.063 126.990 119.914 0.021 0.000 2.257 111 V HA 0.329 4.458 4.120 0.015 0.000 0.269 111 V C -2.032 173.995 176.094 -0.111 0.000 1.040 111 V CA -1.590 60.680 62.300 -0.050 0.000 0.813 111 V CB 1.380 33.171 31.823 -0.053 0.000 1.065 111 V HN 0.718 nan 8.190 nan 0.000 0.457 112 P HA 0.187 nan 4.420 nan 0.000 0.272 112 P C -0.292 176.705 177.300 -0.506 0.000 1.223 112 P CA 0.036 63.011 63.100 -0.208 0.000 0.784 112 P CB 1.164 32.819 31.700 -0.075 0.000 0.923 113 D N -0.573 119.752 120.400 -0.125 0.000 2.479 113 D HA 0.063 4.713 4.640 0.015 0.000 0.216 113 D C 0.231 176.761 176.300 0.384 0.000 1.110 113 D CA 0.517 54.558 54.000 0.068 0.000 0.841 113 D CB 0.417 41.274 40.800 0.094 0.000 1.040 113 D HN 0.201 nan 8.370 nan 0.000 0.505 114 Q N -0.197 119.841 119.800 0.398 0.000 2.501 114 Q HA 0.554 4.903 4.340 0.015 0.000 0.288 114 Q C -1.154 175.157 176.000 0.518 0.000 1.051 114 Q CA -0.788 55.238 55.803 0.372 0.000 0.788 114 Q CB 2.787 31.622 28.738 0.161 0.000 1.469 114 Q HN 0.221 nan 8.270 nan 0.000 0.416 115 F N -1.449 118.639 119.950 0.230 0.000 2.662 115 F HA 0.760 5.296 4.527 0.015 0.000 0.312 115 F C -1.509 174.338 175.800 0.078 0.000 1.113 115 F CA -1.087 57.022 58.000 0.182 0.000 0.951 115 F CB 1.152 40.224 39.000 0.121 0.000 1.344 115 F HN 0.363 nan 8.300 nan 0.000 0.462 116 I N 2.160 122.938 120.570 0.347 0.000 2.439 116 I HA 0.231 4.410 4.170 0.015 0.000 0.285 116 I C -1.321 174.963 176.117 0.278 0.000 1.021 116 I CA -0.579 60.819 61.300 0.163 0.000 1.091 116 I CB 1.617 39.651 38.000 0.057 0.000 1.242 116 I HN 0.596 nan 8.210 nan 0.000 0.439 117 D N 7.637 128.196 120.400 0.265 0.000 2.339 117 D HA 0.242 4.891 4.640 0.015 0.000 0.241 117 D C 0.250 176.604 176.300 0.090 0.000 1.183 117 D CA -0.039 54.082 54.000 0.202 0.000 0.859 117 D CB 0.922 41.857 40.800 0.225 0.000 1.067 117 D HN 0.301 nan 8.370 nan 0.000 0.484 118 M N 2.571 122.204 119.600 0.055 0.000 2.484 118 M HA 0.062 4.551 4.480 0.015 0.000 0.307 118 M C 0.458 176.796 176.300 0.063 0.000 1.149 118 M CA -0.156 55.172 55.300 0.047 0.000 0.972 118 M CB -0.416 32.141 32.600 -0.072 0.000 1.400 118 M HN 0.396 nan 8.290 nan 0.000 0.508 119 T N -0.446 114.155 114.554 0.078 0.000 2.813 119 T HA 0.300 4.659 4.350 0.015 0.000 0.297 119 T C 0.920 175.693 174.700 0.123 0.000 1.036 119 T CA -0.065 62.103 62.100 0.114 0.000 1.044 119 T CB 1.371 70.327 68.868 0.148 0.000 0.993 119 T HN 0.540 nan 8.240 nan 0.000 0.535 120 K N -0.045 120.439 120.400 0.140 0.000 2.598 120 K HA 0.247 4.576 4.320 0.015 0.000 0.214 120 K C 0.768 177.448 176.600 0.134 0.000 1.575 120 K CA -0.412 55.940 56.287 0.109 0.000 1.042 120 K CB 0.284 32.826 32.500 0.070 0.000 1.338 120 K HN 0.438 nan 8.250 nan 0.000 0.590 121 N N 1.100 119.874 118.700 0.124 0.000 2.433 121 N HA 0.138 4.887 4.740 0.015 0.000 0.270 121 N C 0.230 175.754 175.510 0.024 0.000 1.354 121 N CA -0.116 52.972 53.050 0.062 0.000 0.889 121 N CB 0.480 38.976 38.487 0.014 0.000 1.285 121 N HN -0.020 nan 8.380 nan 0.000 0.503 122 R N 0.559 121.046 120.500 -0.021 0.000 2.300 122 R HA 0.265 4.614 4.340 0.015 0.000 0.199 122 R C 0.486 176.584 176.300 -0.337 0.000 0.920 122 R CA -0.089 55.859 56.100 -0.254 0.000 1.046 122 R CB 0.046 29.985 30.300 -0.602 0.000 0.984 122 R HN 0.150 nan 8.270 nan 0.000 0.493 123 R N -0.652 119.706 120.500 -0.238 0.000 3.471 123 R HA -0.157 4.192 4.340 0.015 0.000 0.317 123 R C -0.165 175.729 176.300 -0.677 0.000 0.656 123 R CA 1.804 57.684 56.100 -0.366 0.000 1.624 123 R CB -1.505 28.587 30.300 -0.346 0.000 1.657 123 R HN 0.379 nan 8.270 nan 0.000 0.468 124 H N -1.504 117.424 119.070 -0.236 0.000 2.877 124 H HA 0.366 4.925 4.556 0.006 0.000 0.347 124 H C -0.237 174.829 175.328 -0.436 0.000 1.042 124 H CA -0.426 55.494 56.048 -0.214 0.000 1.276 124 H CB 0.956 30.582 29.762 -0.227 0.000 1.681 124 H HN 0.049 nan 8.280 nan 0.000 0.521 125 Y N 0.854 121.112 120.300 -0.070 0.000 2.584 125 Y HA 0.207 4.764 4.550 0.011 0.000 0.254 125 Y C 1.006 176.810 175.900 -0.161 0.000 1.177 125 Y CA 0.068 58.084 58.100 -0.140 0.000 1.216 125 Y CB 1.413 39.817 38.460 -0.094 0.000 1.172 125 Y HN 0.491 nan 8.280 nan 0.000 0.529 126 T N -2.243 112.251 114.554 -0.100 0.000 2.775 126 T HA 0.230 4.589 4.350 0.015 0.000 0.320 126 T C -0.475 174.059 174.700 -0.276 0.000 1.597 126 T CA -0.481 61.542 62.100 -0.128 0.000 1.022 126 T CB 0.189 69.097 68.868 0.066 0.000 1.485 126 T HN -0.120 nan 8.240 nan 0.000 0.494 127 F N 0.946 120.802 119.950 -0.157 0.000 2.664 127 F HA 0.398 4.934 4.527 0.015 0.000 0.296 127 F C 0.234 175.776 175.800 -0.431 0.000 1.125 127 F CA -0.057 57.735 58.000 -0.347 0.000 1.444 127 F CB 0.191 38.880 39.000 -0.518 0.000 1.114 127 F HN 0.434 nan 8.300 nan 0.000 0.576 128 Y N 0.586 120.995 120.300 0.182 0.000 2.593 128 Y HA 0.268 4.829 4.550 0.018 0.000 0.331 128 Y C 0.447 176.380 175.900 0.055 0.000 0.986 128 Y CA -1.164 57.000 58.100 0.106 0.000 1.262 128 Y CB 0.193 38.688 38.460 0.057 0.000 1.098 128 Y HN -0.049 nan 8.280 nan 0.000 0.506 129 D N 2.007 122.503 120.400 0.161 0.000 2.395 129 D HA 0.298 4.948 4.640 0.015 0.000 0.213 129 D C 0.934 177.294 176.300 0.100 0.000 1.110 129 D CA 0.593 54.660 54.000 0.113 0.000 0.835 129 D CB 0.786 41.636 40.800 0.084 0.000 0.965 129 D HN 0.778 nan 8.370 nan 0.000 0.505 130 G N 2.214 111.087 108.800 0.122 0.000 2.570 130 G HA2 -0.125 3.845 3.960 0.015 0.000 0.686 130 G HA3 -0.125 3.845 3.960 0.015 0.000 0.686 130 G C -1.945 173.011 174.900 0.093 0.000 1.257 130 G CA -0.586 44.567 45.100 0.090 0.000 0.846 130 G HN -0.055 nan 8.290 nan 0.000 0.627 131 P HA 0.207 nan 4.420 nan 0.000 0.245 131 P C 0.419 177.742 177.300 0.038 0.000 1.212 131 P CA 0.402 63.532 63.100 0.049 0.000 0.774 131 P CB 0.323 32.045 31.700 0.037 0.000 0.999 132 V N 1.252 121.196 119.914 0.051 0.000 2.348 132 V HA 0.141 4.270 4.120 0.015 0.000 0.270 132 V C 0.452 176.526 176.094 -0.033 0.000 1.037 132 V CA -0.124 62.175 62.300 -0.002 0.000 0.872 132 V CB 0.790 32.602 31.823 -0.019 0.000 1.002 132 V HN 0.001 nan 8.190 nan 0.000 0.464 133 T N 5.324 119.835 114.554 -0.073 0.000 2.814 133 T HA 0.407 4.766 4.350 0.015 0.000 0.297 133 T C -0.092 174.437 174.700 -0.286 0.000 0.956 133 T CA -0.001 62.007 62.100 -0.154 0.000 1.123 133 T CB 0.950 69.750 68.868 -0.114 0.000 0.902 133 T HN 0.385 nan 8.240 nan 0.000 0.528 134 V N 5.407 125.094 119.914 -0.379 0.000 2.483 134 V HA 0.331 4.460 4.120 0.015 0.000 0.297 134 V C -0.599 175.267 176.094 -0.380 0.000 1.027 134 V CA -0.873 61.200 62.300 -0.380 0.000 0.855 134 V CB 1.531 33.041 31.823 -0.522 0.000 0.995 134 V HN 0.844 nan 8.190 nan 0.000 0.424 135 H N 3.808 122.857 119.070 -0.034 0.000 2.675 135 H HA 0.334 4.899 4.556 0.015 0.000 0.258 135 H C -0.210 175.106 175.328 -0.020 0.000 1.271 135 H CA -0.336 55.705 56.048 -0.012 0.000 1.462 135 H CB 1.715 31.467 29.762 -0.017 0.000 1.467 135 H HN 0.580 nan 8.280 nan 0.000 0.501 136 V N 0.917 120.880 119.914 0.082 0.000 2.686 136 V HA 0.232 4.361 4.120 0.015 0.000 0.295 136 V C 0.952 177.065 176.094 0.032 0.000 1.055 136 V CA -0.576 61.749 62.300 0.041 0.000 1.050 136 V CB 1.559 33.401 31.823 0.033 0.000 0.984 136 V HN 0.599 nan 8.190 nan 0.000 0.482 137 S N 5.013 120.720 115.700 0.010 0.000 2.481 137 S HA 0.446 4.925 4.470 0.015 0.000 0.276 137 S C 0.137 174.727 174.600 -0.018 0.000 1.247 137 S CA -0.434 57.761 58.200 -0.008 0.000 1.053 137 S CB -0.069 63.123 63.200 -0.012 0.000 0.925 137 S HN 0.840 nan 8.310 nan 0.000 0.491 138 M N 4.845 124.423 119.600 -0.037 0.000 2.705 138 M HA 0.253 4.742 4.480 0.015 0.000 0.387 138 M C 1.517 177.756 176.300 -0.103 0.000 1.204 138 M CA -0.324 54.941 55.300 -0.059 0.000 0.905 138 M CB 0.220 32.793 32.600 -0.046 0.000 1.394 138 M HN 0.821 nan 8.290 nan 0.000 0.515 139 A N 0.681 123.456 122.820 -0.075 0.000 1.903 139 A HA -0.140 4.189 4.320 0.015 0.000 0.219 139 A C 0.675 178.226 177.584 -0.055 0.000 1.191 139 A CA 1.551 53.544 52.037 -0.074 0.000 0.638 139 A CB -0.186 18.788 19.000 -0.044 0.000 0.823 139 A HN 0.476 nan 8.150 nan 0.000 0.451 140 D N -0.728 119.663 120.400 -0.015 0.000 2.458 140 D HA 0.258 4.908 4.640 0.015 0.000 0.258 140 D C -2.094 174.237 176.300 0.051 0.000 1.134 140 D CA -1.173 52.851 54.000 0.040 0.000 0.915 140 D CB 1.040 41.874 40.800 0.057 0.000 1.028 140 D HN 0.278 nan 8.370 nan 0.000 0.508 141 P HA -0.013 nan 4.420 nan 0.000 0.231 141 P C 0.228 177.459 177.300 -0.114 0.000 1.168 141 P CA 0.225 63.283 63.100 -0.070 0.000 0.779 141 P CB 0.340 31.977 31.700 -0.105 0.000 0.844 142 F N -0.196 119.848 119.950 0.156 0.000 2.403 142 F HA 0.299 4.836 4.527 0.016 0.000 0.326 142 F C 1.120 176.996 175.800 0.127 0.000 1.081 142 F CA -0.969 57.138 58.000 0.178 0.000 1.041 142 F CB 0.462 39.568 39.000 0.175 0.000 1.234 142 F HN -0.177 nan 8.300 nan 0.000 0.503 143 c N 3.132 121.935 118.600 0.339 0.000 2.442 143 c HA 0.191 4.770 4.570 0.015 0.000 0.362 143 c C 1.722 175.926 174.090 0.191 0.000 1.242 143 c CA -0.466 55.984 56.329 0.202 0.000 1.741 143 c CB -0.955 41.653 42.510 0.162 0.000 2.378 143 c HN 0.974 nan 8.230 nan 0.000 0.549 144 E N 2.762 123.049 120.200 0.146 0.000 2.110 144 E HA -0.159 4.200 4.350 0.015 0.000 0.193 144 E C 1.717 178.388 176.600 0.119 0.000 0.988 144 E CA 1.965 58.438 56.400 0.122 0.000 0.804 144 E CB -0.156 29.600 29.700 0.094 0.000 0.745 144 E HN 0.878 nan 8.360 nan 0.000 0.458 145 D N -0.350 120.130 120.400 0.133 0.000 2.106 145 D HA -0.184 4.466 4.640 0.015 0.000 0.191 145 D C 1.928 178.369 176.300 0.234 0.000 0.997 145 D CA 1.178 55.287 54.000 0.182 0.000 0.834 145 D CB -0.245 40.678 40.800 0.206 0.000 0.956 145 D HN 0.292 nan 8.370 nan 0.000 0.448 146 L N 1.077 122.480 121.223 0.300 0.000 2.093 146 L HA -0.022 4.327 4.340 0.015 0.000 0.208 146 L C 2.527 179.461 176.870 0.107 0.000 1.085 146 L CA 1.351 56.346 54.840 0.258 0.000 0.755 146 L CB -0.483 41.778 42.059 0.336 0.000 0.904 146 L HN -0.056 nan 8.230 nan 0.000 0.435 147 R N -0.926 119.634 120.500 0.100 0.000 2.094 147 R HA -0.202 4.147 4.340 0.015 0.000 0.239 147 R C 2.158 178.469 176.300 0.017 0.000 1.137 147 R CA 1.742 57.864 56.100 0.037 0.000 0.943 147 R CB -0.457 29.868 30.300 0.042 0.000 0.850 147 R HN 0.458 nan 8.270 nan 0.000 0.433 148 Q N 0.216 120.039 119.800 0.038 0.000 2.167 148 Q HA -0.084 4.265 4.340 0.015 0.000 0.202 148 Q C 2.050 178.048 176.000 -0.003 0.000 0.970 148 Q CA 1.272 57.088 55.803 0.020 0.000 0.855 148 Q CB -0.110 28.649 28.738 0.036 0.000 0.911 148 Q HN 0.356 nan 8.270 nan 0.000 0.438 149 R N 0.048 120.547 120.500 -0.001 0.000 2.075 149 R HA -0.014 4.335 4.340 0.015 0.000 0.232 149 R C 2.461 178.713 176.300 -0.080 0.000 1.126 149 R CA 0.786 56.857 56.100 -0.047 0.000 0.963 149 R CB -0.282 29.972 30.300 -0.077 0.000 0.858 149 R HN 0.180 nan 8.270 nan 0.000 0.435 150 L N 0.302 121.479 121.223 -0.077 0.000 2.046 150 L HA -0.184 4.165 4.340 0.015 0.000 0.208 150 L C 2.320 179.125 176.870 -0.110 0.000 1.077 150 L CA 1.279 56.053 54.840 -0.110 0.000 0.747 150 L CB -0.377 41.621 42.059 -0.102 0.000 0.896 150 L HN 0.174 nan 8.230 nan 0.000 0.432 151 I N -0.220 120.306 120.570 -0.072 0.000 2.179 151 I HA -0.294 3.885 4.170 0.015 0.000 0.242 151 I C 2.124 178.200 176.117 -0.068 0.000 1.088 151 I CA 1.210 62.473 61.300 -0.061 0.000 1.357 151 I CB -0.389 37.592 38.000 -0.031 0.000 1.051 151 I HN 0.252 nan 8.210 nan 0.000 0.409 152 D N 0.475 120.838 120.400 -0.062 0.000 2.123 152 D HA -0.160 4.489 4.640 0.015 0.000 0.196 152 D C 2.399 178.642 176.300 -0.094 0.000 0.992 152 D CA 1.379 55.340 54.000 -0.065 0.000 0.833 152 D CB -0.248 40.519 40.800 -0.055 0.000 0.954 152 D HN 0.161 nan 8.370 nan 0.000 0.455 153 S N -0.116 115.515 115.700 -0.116 0.000 2.368 153 S HA -0.090 4.389 4.470 0.015 0.000 0.225 153 S C 2.102 176.589 174.600 -0.188 0.000 1.030 153 S CA 1.219 59.330 58.200 -0.148 0.000 0.999 153 S CB -0.614 62.491 63.200 -0.158 0.000 0.844 153 S HN 0.422 nan 8.310 nan 0.000 0.459 154 G N 1.672 110.370 108.800 -0.171 0.000 2.476 154 G HA2 -0.252 3.718 3.960 0.015 0.000 0.218 154 G HA3 -0.252 3.718 3.960 0.015 0.000 0.218 154 G C 1.481 176.295 174.900 -0.143 0.000 1.164 154 G CA 0.756 45.767 45.100 -0.148 0.000 0.768 154 G HN 0.410 nan 8.290 nan 0.000 0.560 155 R N -0.155 120.281 120.500 -0.106 0.000 2.083 155 R HA 0.011 4.360 4.340 0.015 0.000 0.237 155 R C 2.853 179.083 176.300 -0.116 0.000 1.137 155 R CA 1.250 57.297 56.100 -0.087 0.000 0.951 155 R CB -0.293 29.970 30.300 -0.061 0.000 0.851 155 R HN 0.259 nan 8.270 nan 0.000 0.434 156 R N 0.373 120.793 120.500 -0.134 0.000 2.105 156 R HA -0.114 4.236 4.340 0.015 0.000 0.239 156 R C 2.028 178.212 176.300 -0.193 0.000 1.135 156 R CA 1.194 57.212 56.100 -0.136 0.000 0.967 156 R CB -0.235 29.989 30.300 -0.126 0.000 0.861 156 R HN 0.253 nan 8.270 nan 0.000 0.442 157 L N -0.926 120.105 121.223 -0.321 0.000 2.567 157 L HA 0.181 4.530 4.340 0.015 0.000 0.225 157 L C 1.110 177.673 176.870 -0.511 0.000 1.119 157 L CA 0.368 54.888 54.840 -0.533 0.000 0.871 157 L CB 0.342 41.814 42.059 -0.978 0.000 1.036 157 L HN 0.437 nan 8.230 nan 0.000 0.459 158 G N -1.008 107.627 108.800 -0.275 0.000 2.136 158 G HA2 -0.286 3.683 3.960 0.015 0.000 0.242 158 G HA3 -0.286 3.683 3.960 0.015 0.000 0.242 158 G C -0.155 174.805 174.900 0.100 0.000 0.989 158 G CA -0.336 44.718 45.100 -0.077 0.000 0.682 158 G HN 0.138 nan 8.290 nan 0.000 0.522 159 Y N 0.677 120.988 120.300 0.017 0.000 2.320 159 Y HA 0.583 5.142 4.550 0.015 0.000 0.324 159 Y C 1.335 177.251 175.900 0.026 0.000 1.190 159 Y CA -1.219 56.919 58.100 0.064 0.000 1.215 159 Y CB 0.733 39.287 38.460 0.155 0.000 1.221 159 Y HN 0.021 nan 8.280 nan 0.000 0.486 160 T N 3.303 117.963 114.554 0.176 0.000 2.799 160 T HA 0.354 4.713 4.350 0.015 0.000 0.296 160 T C -0.388 174.307 174.700 -0.009 0.000 0.947 160 T CA -0.116 61.974 62.100 -0.017 0.000 1.141 160 T CB -0.332 68.464 68.868 -0.120 0.000 0.891 160 T HN 0.330 nan 8.240 nan 0.000 0.533 161 V N 5.853 125.703 119.914 -0.107 0.000 2.398 161 V HA 0.197 4.326 4.120 0.015 0.000 0.282 161 V C -0.009 175.962 176.094 -0.205 0.000 1.014 161 V CA -1.083 61.167 62.300 -0.084 0.000 0.838 161 V CB 0.781 32.595 31.823 -0.016 0.000 1.018 161 V HN 0.851 nan 8.190 nan 0.000 0.432 162 H N 3.412 122.401 119.070 -0.135 0.000 2.964 162 H HA 0.126 4.691 4.556 0.015 0.000 0.328 162 H C 0.795 176.067 175.328 -0.093 0.000 1.030 162 H CA 0.476 56.395 56.048 -0.214 0.000 1.445 162 H CB 1.344 30.680 29.762 -0.710 0.000 1.449 162 H HN 0.676 nan 8.280 nan 0.000 0.581 163 E N 2.627 122.880 120.200 0.088 0.000 2.479 163 E HA 0.031 4.391 4.350 0.015 0.000 0.193 163 E C 0.697 177.343 176.600 0.076 0.000 1.049 163 E CA 0.039 56.475 56.400 0.059 0.000 0.870 163 E CB 0.622 30.354 29.700 0.052 0.000 0.944 163 E HN 0.572 nan 8.360 nan 0.000 0.492 164 R N -1.197 119.379 120.500 0.127 0.000 2.747 164 R HA 0.718 5.067 4.340 0.015 0.000 0.272 164 R C -0.799 175.634 176.300 0.221 0.000 1.032 164 R CA -0.816 55.364 56.100 0.134 0.000 0.896 164 R CB 1.320 31.698 30.300 0.131 0.000 1.253 164 R HN -0.011 nan 8.270 nan 0.000 0.461 165 G N 0.179 109.094 108.800 0.193 0.000 2.386 165 G HA2 0.279 4.248 3.960 0.015 0.000 0.302 165 G HA3 0.279 4.248 3.960 0.015 0.000 0.302 165 G C -1.632 173.397 174.900 0.215 0.000 1.629 165 G CA -0.708 44.541 45.100 0.249 0.000 0.917 165 G HN 0.473 nan 8.290 nan 0.000 0.676 166 T N 1.456 116.134 114.554 0.207 0.000 2.756 166 T HA 0.423 4.782 4.350 0.015 0.000 0.290 166 T C -0.714 174.170 174.700 0.307 0.000 0.985 166 T CA -0.079 62.168 62.100 0.246 0.000 0.955 166 T CB 0.865 69.837 68.868 0.173 0.000 0.930 166 T HN 0.462 nan 8.240 nan 0.000 0.451 167 Y N 4.378 124.829 120.300 0.253 0.000 2.425 167 Y HA 0.523 5.082 4.550 0.014 0.000 0.347 167 Y C 0.034 176.055 175.900 0.202 0.000 0.976 167 Y CA -0.862 57.376 58.100 0.231 0.000 1.190 167 Y CB 0.616 39.247 38.460 0.285 0.000 1.136 167 Y HN 0.402 nan 8.280 nan 0.000 0.517 168 V N 8.073 128.135 119.914 0.247 0.000 2.408 168 V HA 0.153 4.283 4.120 0.015 0.000 0.267 168 V C -0.580 175.582 176.094 0.114 0.000 1.047 168 V CA -0.511 61.860 62.300 0.118 0.000 0.937 168 V CB 0.314 32.042 31.823 -0.157 0.000 0.999 168 V HN 0.967 nan 8.190 nan 0.000 0.472 169 C N 8.868 128.313 119.300 0.241 0.000 2.265 169 C HA 0.594 5.063 4.460 0.015 0.000 0.332 169 C C 0.258 175.264 174.990 0.027 0.000 1.248 169 C CA -1.089 58.074 59.018 0.242 0.000 1.727 169 C CB -1.371 26.482 27.740 0.188 0.000 2.348 169 C HN 0.859 nan 8.230 nan 0.000 0.519 170 I N 3.039 123.609 120.570 -0.000 0.000 2.793 170 I HA 0.607 4.786 4.170 0.015 0.000 0.313 170 I C 1.027 177.189 176.117 0.076 0.000 0.998 170 I CA -0.428 60.871 61.300 -0.002 0.000 1.140 170 I CB 0.982 38.988 38.000 0.010 0.000 1.327 170 I HN 0.525 nan 8.210 nan 0.000 0.491 171 E N 2.795 123.049 120.200 0.090 0.000 2.046 171 E HA 0.187 4.546 4.350 0.015 0.000 0.190 171 E C 1.071 177.734 176.600 0.106 0.000 0.982 171 E CA 1.561 58.019 56.400 0.097 0.000 0.800 171 E CB -0.556 29.195 29.700 0.084 0.000 0.756 171 E HN 1.100 nan 8.360 nan 0.000 0.449 172 G N 0.019 108.869 108.800 0.084 0.000 2.601 172 G HA2 -0.255 3.714 3.960 0.015 0.000 0.252 172 G HA3 -0.255 3.714 3.960 0.015 0.000 0.252 172 G C -1.455 173.473 174.900 0.046 0.000 1.294 172 G CA 0.216 45.345 45.100 0.050 0.000 0.912 172 G HN 0.318 nan 8.290 nan 0.000 0.574 173 P HA 0.055 nan 4.420 nan 0.000 0.229 173 P C 0.926 178.119 177.300 -0.179 0.000 1.160 173 P CA 0.955 64.067 63.100 0.020 0.000 0.777 173 P CB -0.073 31.697 31.700 0.117 0.000 0.814 174 R N -0.243 120.190 120.500 -0.113 0.000 2.679 174 R HA 0.186 4.535 4.340 0.015 0.000 0.268 174 R C -0.170 176.056 176.300 -0.124 0.000 1.044 174 R CA -0.195 55.828 56.100 -0.129 0.000 1.105 174 R CB -0.654 29.637 30.300 -0.016 0.000 0.989 174 R HN -0.168 nan 8.270 nan 0.000 0.447 175 F N 0.620 120.609 119.950 0.065 0.000 2.403 175 F HA 0.200 4.738 4.527 0.019 0.000 0.320 175 F C 0.921 176.768 175.800 0.079 0.000 1.176 175 F CA -0.309 57.734 58.000 0.073 0.000 1.206 175 F CB 0.699 39.726 39.000 0.045 0.000 1.235 175 F HN 0.575 nan 8.300 nan 0.000 0.565 176 S N 0.096 116.005 115.700 0.349 0.000 2.568 176 S HA 0.168 4.647 4.470 0.015 0.000 0.282 176 S C 0.274 174.923 174.600 0.082 0.000 1.338 176 S CA -0.596 57.749 58.200 0.242 0.000 1.045 176 S CB 0.238 63.642 63.200 0.341 0.000 0.873 176 S HN 0.716 nan 8.310 nan 0.000 0.516 177 T N 0.693 115.249 114.554 0.003 0.000 2.766 177 T HA 0.263 4.623 4.350 0.015 0.000 0.295 177 T C 1.224 175.813 174.700 -0.185 0.000 1.024 177 T CA -0.594 61.457 62.100 -0.081 0.000 1.018 177 T CB 0.441 69.257 68.868 -0.086 0.000 1.002 177 T HN 0.567 nan 8.240 nan 0.000 0.532 178 R N 0.551 120.913 120.500 -0.229 0.000 2.081 178 R HA -0.035 4.314 4.340 0.015 0.000 0.235 178 R C 2.793 178.915 176.300 -0.297 0.000 1.131 178 R CA 1.301 57.194 56.100 -0.345 0.000 0.960 178 R CB -0.894 29.220 30.300 -0.309 0.000 0.856 178 R HN 0.820 nan 8.270 nan 0.000 0.436 179 A N 1.247 123.930 122.820 -0.228 0.000 1.930 179 A HA -0.180 4.150 4.320 0.015 0.000 0.217 179 A C 1.885 179.259 177.584 -0.351 0.000 1.175 179 A CA 1.284 53.189 52.037 -0.219 0.000 0.627 179 A CB -0.255 18.645 19.000 -0.167 0.000 0.815 179 A HN 0.308 nan 8.150 nan 0.000 0.443 180 E N -0.712 119.226 120.200 -0.437 0.000 2.047 180 E HA -0.133 4.226 4.350 0.015 0.000 0.191 180 E C 2.276 178.145 176.600 -1.218 0.000 0.987 180 E CA 1.194 57.079 56.400 -0.858 0.000 0.799 180 E CB -0.190 29.163 29.700 -0.577 0.000 0.752 180 E HN 0.546 nan 8.360 nan 0.000 0.449 181 S N 0.342 115.671 115.700 -0.619 0.000 2.382 181 S HA -0.179 4.301 4.470 0.015 0.000 0.228 181 S C 1.972 176.620 174.600 0.080 0.000 1.027 181 S CA 1.050 59.105 58.200 -0.241 0.000 0.991 181 S CB -0.094 63.021 63.200 -0.142 0.000 0.823 181 S HN 0.151 nan 8.310 nan 0.000 0.469 182 R N 0.335 120.865 120.500 0.048 0.000 2.096 182 R HA -0.068 4.281 4.340 0.015 0.000 0.235 182 R C 2.055 178.317 176.300 -0.063 0.000 1.127 182 R CA 1.678 57.885 56.100 0.178 0.000 0.968 182 R CB -0.438 29.924 30.300 0.105 0.000 0.861 182 R HN 0.373 nan 8.270 nan 0.000 0.440 183 V N -0.187 119.526 119.914 -0.334 0.000 2.307 183 V HA -0.252 3.877 4.120 0.015 0.000 0.245 183 V C 1.934 177.840 176.094 -0.312 0.000 1.045 183 V CA 2.008 64.040 62.300 -0.447 0.000 1.024 183 V CB -0.652 30.734 31.823 -0.728 0.000 0.651 183 V HN 0.484 nan 8.190 nan 0.000 0.449 184 W N 0.340 121.527 121.300 -0.188 0.000 2.335 184 W HA -0.206 4.463 4.660 0.014 0.000 0.311 184 W C 2.595 179.144 176.519 0.051 0.000 1.213 184 W CA 1.215 58.525 57.345 -0.058 0.000 1.274 184 W CB -0.273 29.235 29.460 0.080 0.000 1.148 184 W HN 0.128 nan 8.180 nan 0.000 0.498 185 K N 0.294 120.854 120.400 0.266 0.000 2.021 185 K HA -0.132 4.198 4.320 0.015 0.000 0.205 185 K C 1.391 178.011 176.600 0.032 0.000 1.047 185 K CA 1.788 58.143 56.287 0.114 0.000 0.943 185 K CB -0.167 32.322 32.500 -0.018 0.000 0.725 185 K HN -0.099 nan 8.250 nan 0.000 0.439 186 D N -0.267 120.139 120.400 0.009 0.000 2.301 186 D HA -0.018 4.631 4.640 0.015 0.000 0.206 186 D C 1.795 178.116 176.300 0.034 0.000 0.979 186 D CA 0.547 54.538 54.000 -0.014 0.000 0.874 186 D CB 0.593 41.370 40.800 -0.039 0.000 0.968 186 D HN 0.051 nan 8.370 nan 0.000 0.510 187 V N 0.315 120.262 119.914 0.054 0.000 2.521 187 V HA -0.029 4.100 4.120 0.015 0.000 0.239 187 V C 1.811 178.107 176.094 0.336 0.000 1.053 187 V CA 0.659 63.033 62.300 0.122 0.000 1.073 187 V CB -0.230 31.612 31.823 0.032 0.000 0.746 187 V HN 0.002 nan 8.190 nan 0.000 0.476 188 F N 0.692 120.726 119.950 0.139 0.000 2.456 188 F HA 0.208 4.744 4.527 0.014 0.000 0.298 188 F C 1.471 177.333 175.800 0.103 0.000 1.104 188 F CA 0.055 58.141 58.000 0.143 0.000 1.435 188 F CB -0.732 38.403 39.000 0.226 0.000 1.078 188 F HN 0.225 nan 8.300 nan 0.000 0.546 189 K N -0.457 120.106 120.400 0.272 0.000 3.117 189 K HA -0.181 4.148 4.320 0.015 0.000 0.269 189 K C 0.341 177.023 176.600 0.137 0.000 1.098 189 K CA 0.516 56.888 56.287 0.141 0.000 0.785 189 K CB -2.094 30.459 32.500 0.089 0.000 1.242 189 K HN 0.222 nan 8.250 nan 0.000 0.491 190 A N 0.803 123.748 122.820 0.209 0.000 2.366 190 A HA 0.202 4.531 4.320 0.015 0.000 0.249 190 A C 1.066 178.699 177.584 0.083 0.000 1.084 190 A CA 0.010 52.152 52.037 0.176 0.000 0.794 190 A CB 0.326 19.470 19.000 0.240 0.000 1.034 190 A HN 0.258 nan 8.150 nan 0.000 0.491 191 D N -0.401 120.029 120.400 0.049 0.000 2.394 191 D HA 0.161 4.810 4.640 0.015 0.000 0.226 191 D C 0.726 177.029 176.300 0.005 0.000 0.990 191 D CA 1.159 55.114 54.000 -0.076 0.000 0.902 191 D CB 0.186 40.904 40.800 -0.136 0.000 1.038 191 D HN 0.679 nan 8.370 nan 0.000 0.499 192 I N -1.974 118.641 120.570 0.075 0.000 3.074 192 I HA 0.598 4.777 4.170 0.015 0.000 0.310 192 I C -1.423 174.632 176.117 -0.102 0.000 1.153 192 I CA -1.261 60.058 61.300 0.031 0.000 0.993 192 I CB 3.219 41.258 38.000 0.066 0.000 1.237 192 I HN -0.276 nan 8.210 nan 0.000 0.443 193 I N 1.799 122.251 120.570 -0.197 0.000 2.569 193 I HA 0.846 5.025 4.170 0.015 0.000 0.290 193 I C -0.549 175.343 176.117 -0.375 0.000 1.088 193 I CA 0.005 61.145 61.300 -0.266 0.000 1.047 193 I CB 1.828 39.811 38.000 -0.027 0.000 1.237 193 I HN 0.969 nan 8.210 nan 0.000 0.421 194 G N 5.324 113.816 108.800 -0.512 0.000 2.827 194 G HA2 0.461 4.430 3.960 0.015 0.000 0.296 194 G HA3 0.461 4.430 3.960 0.015 0.000 0.296 194 G C -0.532 174.465 174.900 0.163 0.000 1.362 194 G CA -0.566 44.447 45.100 -0.145 0.000 0.809 194 G HN 0.542 nan 8.290 nan 0.000 0.522 195 M N -0.103 119.660 119.600 0.271 0.000 2.279 195 M HA 0.143 4.632 4.480 0.015 0.000 0.299 195 M C 1.867 178.299 176.300 0.220 0.000 0.970 195 M CA 0.791 56.226 55.300 0.224 0.000 1.065 195 M CB 1.155 33.864 32.600 0.181 0.000 1.669 195 M HN 0.579 nan 8.290 nan 0.000 0.582 196 T N -1.852 112.864 114.554 0.269 0.000 3.023 196 T HA 0.225 4.584 4.350 0.015 0.000 0.253 196 T C 1.547 176.285 174.700 0.064 0.000 1.038 196 T CA -0.235 61.992 62.100 0.211 0.000 0.962 196 T CB 0.167 69.168 68.868 0.222 0.000 1.018 196 T HN 0.236 nan 8.240 nan 0.000 0.521 197 L N 1.401 122.582 121.223 -0.071 0.000 2.083 197 L HA 0.116 4.465 4.340 0.015 0.000 0.209 197 L C 0.153 176.728 176.870 -0.492 0.000 1.083 197 L CA 1.175 55.791 54.840 -0.375 0.000 0.752 197 L CB 0.002 41.484 42.059 -0.962 0.000 0.899 197 L HN 0.190 nan 8.230 nan 0.000 0.433 198 V N 0.640 120.264 119.914 -0.483 0.000 2.513 198 V HA 0.268 4.397 4.120 0.015 0.000 0.299 198 V C -1.728 173.932 176.094 -0.723 0.000 1.035 198 V CA -0.977 61.002 62.300 -0.534 0.000 0.889 198 V CB 1.354 32.975 31.823 -0.336 0.000 0.988 198 V HN 0.112 nan 8.190 nan 0.000 0.440 199 P HA 0.106 nan 4.420 nan 0.000 0.261 199 P C 0.948 177.898 177.300 -0.584 0.000 1.352 199 P CA 0.106 62.817 63.100 -0.649 0.000 0.891 199 P CB 0.546 31.843 31.700 -0.672 0.000 1.383 200 E N 0.699 120.547 120.200 -0.587 0.000 2.086 200 E HA -0.209 4.150 4.350 0.015 0.000 0.200 200 E C 1.757 178.056 176.600 -0.502 0.000 1.012 200 E CA 1.135 57.374 56.400 -0.268 0.000 0.812 200 E CB -0.385 29.323 29.700 0.013 0.000 0.743 200 E HN 0.208 nan 8.360 nan 0.000 0.453 201 I N 0.743 120.897 120.570 -0.693 0.000 2.315 201 I HA -0.273 3.906 4.170 0.015 0.000 0.248 201 I C 1.559 177.352 176.117 -0.541 0.000 1.117 201 I CA 1.028 61.769 61.300 -0.932 0.000 1.404 201 I CB -0.111 37.363 38.000 -0.877 0.000 1.071 201 I HN 0.141 nan 8.210 nan 0.000 0.419 202 N N 1.123 119.596 118.700 -0.379 0.000 2.036 202 N HA -0.227 4.522 4.740 0.015 0.000 0.195 202 N C 1.814 177.218 175.510 -0.178 0.000 1.037 202 N CA 1.702 54.633 53.050 -0.199 0.000 0.855 202 N CB -0.669 37.734 38.487 -0.141 0.000 1.033 202 N HN 0.365 nan 8.380 nan 0.000 0.423 203 L N 0.261 121.326 121.223 -0.263 0.000 2.093 203 L HA -0.017 4.332 4.340 0.015 0.000 0.208 203 L C 2.387 179.284 176.870 0.045 0.000 1.085 203 L CA 1.008 55.719 54.840 -0.215 0.000 0.755 203 L CB -0.484 41.290 42.059 -0.474 0.000 0.904 203 L HN 0.131 nan 8.230 nan 0.000 0.435 204 A N -0.956 121.791 122.820 -0.122 0.000 1.902 204 A HA -0.237 4.092 4.320 0.015 0.000 0.217 204 A C 2.423 179.984 177.584 -0.037 0.000 1.181 204 A CA 1.830 53.818 52.037 -0.080 0.000 0.623 204 A CB -1.192 17.624 19.000 -0.305 0.000 0.818 204 A HN 0.511 nan 8.150 nan 0.000 0.443 205 c N -0.628 117.917 118.600 -0.092 0.000 2.429 205 c HA -0.079 4.500 4.570 0.015 0.000 0.277 205 c C 2.674 176.785 174.090 0.035 0.000 1.262 205 c CA 1.256 57.563 56.329 -0.036 0.000 1.733 205 c CB -1.209 41.265 42.510 -0.060 0.000 2.010 205 c HN 0.686 nan 8.230 nan 0.000 0.483 206 E N 0.461 120.722 120.200 0.102 0.000 2.204 206 E HA -0.135 4.224 4.350 0.015 0.000 0.195 206 E C 2.015 178.743 176.600 0.213 0.000 0.990 206 E CA 1.208 57.740 56.400 0.221 0.000 0.821 206 E CB -0.173 29.770 29.700 0.405 0.000 0.750 206 E HN 0.670 nan 8.360 nan 0.000 0.477 207 A N 0.474 123.393 122.820 0.164 0.000 2.238 207 A HA -0.073 4.256 4.320 0.015 0.000 0.208 207 A C 0.461 178.036 177.584 -0.015 0.000 1.177 207 A CA 0.138 52.199 52.037 0.039 0.000 0.804 207 A CB -0.104 18.919 19.000 0.039 0.000 0.823 207 A HN 0.220 nan 8.150 nan 0.000 0.482 208 Q N -1.275 118.525 119.800 0.000 0.000 2.478 208 Q HA -0.162 4.187 4.340 0.015 0.000 0.286 208 Q C -0.826 175.138 176.000 -0.061 0.000 1.299 208 Q CA 0.541 56.323 55.803 -0.035 0.000 0.826 208 Q CB -2.009 26.700 28.738 -0.050 0.000 1.199 208 Q HN 0.666 nan 8.270 nan 0.000 0.451 209 L N -0.413 120.790 121.223 -0.034 0.000 2.360 209 L HA 0.414 4.763 4.340 0.015 0.000 0.271 209 L C 0.701 177.559 176.870 -0.021 0.000 1.057 209 L CA -0.942 53.876 54.840 -0.036 0.000 0.803 209 L CB 1.433 43.512 42.059 0.035 0.000 1.207 209 L HN 0.298 nan 8.230 nan 0.000 0.445 210 c N 3.230 121.780 118.600 -0.082 0.000 2.252 210 c HA 0.307 4.886 4.570 0.015 0.000 0.342 210 c C -0.318 173.858 174.090 0.145 0.000 1.110 210 c CA -0.450 55.853 56.329 -0.044 0.000 1.581 210 c CB -1.455 40.866 42.510 -0.315 0.000 2.087 210 c HN 0.627 nan 8.230 nan 0.000 0.500 211 Y N 5.249 125.588 120.300 0.065 0.000 2.341 211 Y HA 0.675 5.235 4.550 0.016 0.000 0.338 211 Y C -0.130 175.899 175.900 0.216 0.000 0.965 211 Y CA -0.132 58.034 58.100 0.111 0.000 1.108 211 Y CB 1.137 39.626 38.460 0.048 0.000 1.180 211 Y HN 0.876 nan 8.280 nan 0.000 0.458 212 A N 3.689 126.492 122.820 -0.027 0.000 2.539 212 A HA 0.727 5.056 4.320 0.015 0.000 0.296 212 A C -1.162 176.340 177.584 -0.137 0.000 1.073 212 A CA -0.808 51.296 52.037 0.111 0.000 0.700 212 A CB 1.531 20.597 19.000 0.110 0.000 1.296 212 A HN 0.620 nan 8.150 nan 0.000 0.405 213 T N 1.617 116.163 114.554 -0.013 0.000 2.794 213 T HA 0.492 4.851 4.350 0.015 0.000 0.280 213 T C -0.782 173.902 174.700 -0.026 0.000 0.987 213 T CA -0.102 61.986 62.100 -0.020 0.000 0.993 213 T CB 0.881 69.835 68.868 0.143 0.000 0.939 213 T HN 0.602 nan 8.240 nan 0.000 0.449 214 L N 4.302 125.529 121.223 0.007 0.000 2.283 214 L HA 0.735 5.084 4.340 0.015 0.000 0.281 214 L C -0.013 176.953 176.870 0.161 0.000 1.033 214 L CA -0.351 54.519 54.840 0.051 0.000 0.848 214 L CB -0.137 41.914 42.059 -0.014 0.000 1.226 214 L HN 0.733 nan 8.230 nan 0.000 0.429 215 A N 5.207 128.143 122.820 0.193 0.000 2.303 215 A HA 0.752 5.081 4.320 0.015 0.000 0.317 215 A C -0.460 177.248 177.584 0.206 0.000 1.149 215 A CA -0.618 51.545 52.037 0.209 0.000 0.822 215 A CB 0.910 20.035 19.000 0.209 0.000 1.131 215 A HN 0.767 nan 8.150 nan 0.000 0.493 216 M N 3.198 122.859 119.600 0.101 0.000 2.134 216 M HA 0.485 4.974 4.480 0.015 0.000 0.310 216 M C -1.244 175.005 176.300 -0.085 0.000 0.966 216 M CA -0.392 54.852 55.300 -0.094 0.000 0.922 216 M CB 1.152 33.659 32.600 -0.155 0.000 1.537 216 M HN 0.314 nan 8.290 nan 0.000 0.424 217 V N 5.275 125.116 119.914 -0.122 0.000 2.529 217 V HA 0.204 4.333 4.120 0.015 0.000 0.292 217 V C 1.112 177.115 176.094 -0.152 0.000 1.028 217 V CA 0.814 63.047 62.300 -0.112 0.000 1.074 217 V CB 0.255 32.009 31.823 -0.115 0.000 0.958 217 V HN 1.032 nan 8.190 nan 0.000 0.481 218 T N -0.581 113.899 114.554 -0.124 0.000 2.971 218 T HA 0.219 4.578 4.350 0.015 0.000 0.252 218 T C 0.198 174.813 174.700 -0.142 0.000 1.022 218 T CA 0.296 62.326 62.100 -0.116 0.000 0.980 218 T CB 0.157 68.989 68.868 -0.060 0.000 1.044 218 T HN 0.838 nan 8.240 nan 0.000 0.501 219 D N -0.613 119.676 120.400 -0.186 0.000 2.725 219 D HA 0.077 4.726 4.640 0.015 0.000 0.292 219 D C -1.523 174.642 176.300 -0.225 0.000 1.288 219 D CA -0.676 53.214 54.000 -0.183 0.000 0.784 219 D CB 0.386 41.111 40.800 -0.126 0.000 1.308 219 D HN 0.007 nan 8.370 nan 0.000 0.429 220 Y N 0.342 120.661 120.300 0.031 0.000 2.751 220 Y HA 0.185 4.745 4.550 0.015 0.000 0.289 220 Y C 0.843 176.831 175.900 0.147 0.000 1.110 220 Y CA -0.007 58.163 58.100 0.115 0.000 1.251 220 Y CB -0.290 38.254 38.460 0.140 0.000 1.178 220 Y HN 0.555 nan 8.280 nan 0.000 0.540 221 D N -0.186 120.293 120.400 0.131 0.000 3.927 221 D HA -0.319 4.331 4.640 0.015 0.000 0.142 221 D C 1.376 177.611 176.300 -0.107 0.000 0.830 221 D CA 2.816 56.821 54.000 0.009 0.000 1.091 221 D CB -0.772 40.115 40.800 0.145 0.000 0.495 221 D HN 0.133 nan 8.370 nan 0.000 0.489 222 V N -2.447 117.279 119.914 -0.313 0.000 3.623 222 V HA 0.297 4.427 4.120 0.015 0.000 0.271 222 V C 1.921 177.758 176.094 -0.427 0.000 1.248 222 V CA 1.202 63.220 62.300 -0.470 0.000 1.156 222 V CB -0.835 30.564 31.823 -0.707 0.000 0.870 222 V HN 0.531 nan 8.190 nan 0.000 0.453 223 W N 1.111 122.418 121.300 0.011 0.000 2.737 223 W HA 0.647 5.316 4.660 0.015 0.000 0.262 223 W C 1.677 178.154 176.519 -0.070 0.000 1.282 223 W CA 0.249 57.575 57.345 -0.032 0.000 1.386 223 W CB 0.073 29.509 29.460 -0.040 0.000 1.099 223 W HN 0.315 nan 8.180 nan 0.000 0.621 224 A N 0.737 123.643 122.820 0.143 0.000 2.267 224 A HA 0.075 4.404 4.320 0.015 0.000 0.271 224 A C 1.284 178.885 177.584 0.028 0.000 1.131 224 A CA 0.117 52.193 52.037 0.064 0.000 0.818 224 A CB 0.145 19.216 19.000 0.119 0.000 1.118 224 A HN 0.081 nan 8.150 nan 0.000 0.501 225 D N -0.237 120.172 120.400 0.016 0.000 2.104 225 D HA -0.095 4.554 4.640 0.015 0.000 0.194 225 D C 0.769 177.062 176.300 -0.011 0.000 0.994 225 D CA 1.262 55.263 54.000 0.001 0.000 0.830 225 D CB 0.008 40.810 40.800 0.002 0.000 0.959 225 D HN 0.381 nan 8.370 nan 0.000 0.452 226 R N 1.302 121.797 120.500 -0.008 0.000 2.294 226 R HA 0.293 4.642 4.340 0.015 0.000 0.319 226 R C -2.597 173.679 176.300 -0.041 0.000 0.984 226 R CA -1.721 54.365 56.100 -0.023 0.000 0.861 226 R CB 1.365 31.655 30.300 -0.016 0.000 1.104 226 R HN -0.130 nan 8.270 nan 0.000 0.451 227 P HA -0.053 nan 4.420 nan 0.000 0.270 227 P C -0.242 176.973 177.300 -0.142 0.000 1.223 227 P CA -0.425 62.608 63.100 -0.112 0.000 0.785 227 P CB 0.513 32.144 31.700 -0.115 0.000 0.923 228 V N 2.210 121.983 119.914 -0.235 0.000 2.814 228 V HA 0.147 4.276 4.120 0.015 0.000 0.307 228 V C 0.191 176.040 176.094 -0.409 0.000 1.089 228 V CA 1.155 63.227 62.300 -0.379 0.000 1.212 228 V CB 0.005 31.441 31.823 -0.646 0.000 0.912 228 V HN 0.917 nan 8.190 nan 0.000 0.497 229 T N 3.298 117.695 114.554 -0.263 0.000 2.901 229 T HA 0.722 5.081 4.350 0.015 0.000 0.293 229 T C 0.841 175.583 174.700 0.071 0.000 1.084 229 T CA -0.221 61.850 62.100 -0.049 0.000 1.008 229 T CB 1.731 70.603 68.868 0.007 0.000 1.170 229 T HN 1.078 nan 8.240 nan 0.000 0.509 230 A N 0.320 123.307 122.820 0.278 0.000 1.908 230 A HA -0.084 4.245 4.320 0.015 0.000 0.218 230 A C 2.160 179.782 177.584 0.063 0.000 1.181 230 A CA 2.113 54.278 52.037 0.215 0.000 0.627 230 A CB -1.152 17.926 19.000 0.129 0.000 0.818 230 A HN 1.025 nan 8.150 nan 0.000 0.445 231 E N -0.392 119.829 120.200 0.034 0.000 2.077 231 E HA -0.254 4.105 4.350 0.015 0.000 0.193 231 E C 2.051 178.645 176.600 -0.011 0.000 0.989 231 E CA 1.367 57.766 56.400 -0.000 0.000 0.800 231 E CB -0.160 29.541 29.700 0.000 0.000 0.746 231 E HN 0.780 nan 8.360 nan 0.000 0.452 232 E N -0.096 120.094 120.200 -0.016 0.000 2.051 232 E HA -0.189 4.171 4.350 0.015 0.000 0.192 232 E C 2.099 178.678 176.600 -0.035 0.000 0.991 232 E CA 1.567 57.947 56.400 -0.034 0.000 0.799 232 E CB 0.063 29.729 29.700 -0.057 0.000 0.748 232 E HN 0.164 nan 8.360 nan 0.000 0.449 233 V N 1.089 120.990 119.914 -0.022 0.000 2.287 233 V HA -0.251 3.878 4.120 0.015 0.000 0.248 233 V C 2.456 178.545 176.094 -0.009 0.000 1.053 233 V CA 2.282 64.580 62.300 -0.004 0.000 1.027 233 V CB -0.657 31.206 31.823 0.067 0.000 0.646 233 V HN 0.315 nan 8.190 nan 0.000 0.447 234 E N 0.287 120.475 120.200 -0.020 0.000 2.110 234 E HA -0.217 4.143 4.350 0.015 0.000 0.193 234 E C 2.352 178.938 176.600 -0.024 0.000 0.988 234 E CA 1.374 57.753 56.400 -0.036 0.000 0.804 234 E CB -0.294 29.363 29.700 -0.072 0.000 0.745 234 E HN 0.454 nan 8.360 nan 0.000 0.458 235 R N -0.306 120.179 120.500 -0.024 0.000 2.066 235 R HA -0.093 4.256 4.340 0.015 0.000 0.232 235 R C 2.044 178.327 176.300 -0.028 0.000 1.131 235 R CA 1.621 57.708 56.100 -0.023 0.000 0.955 235 R CB -0.264 30.023 30.300 -0.022 0.000 0.851 235 R HN 0.165 nan 8.270 nan 0.000 0.432 236 V N 1.149 121.040 119.914 -0.038 0.000 2.427 236 V HA -0.240 3.889 4.120 0.015 0.000 0.248 236 V C 2.536 178.597 176.094 -0.054 0.000 1.051 236 V CA 1.327 63.594 62.300 -0.055 0.000 1.048 236 V CB -0.348 31.431 31.823 -0.073 0.000 0.666 236 V HN 0.351 nan 8.190 nan 0.000 0.456 237 M N -0.622 118.960 119.600 -0.031 0.000 2.086 237 M HA -0.089 4.400 4.480 0.015 0.000 0.261 237 M C 2.185 178.486 176.300 0.001 0.000 1.067 237 M CA 1.939 57.233 55.300 -0.010 0.000 1.116 237 M CB -0.869 31.745 32.600 0.023 0.000 1.348 237 M HN 0.270 nan 8.290 nan 0.000 0.407 238 I N -0.599 119.972 120.570 0.002 0.000 2.315 238 I HA -0.245 3.935 4.170 0.015 0.000 0.248 238 I C 2.218 178.335 176.117 0.001 0.000 1.117 238 I CA 0.840 62.147 61.300 0.011 0.000 1.404 238 I CB -0.328 37.677 38.000 0.009 0.000 1.071 238 I HN 0.196 nan 8.210 nan 0.000 0.419 239 S N 0.543 116.232 115.700 -0.017 0.000 2.419 239 S HA -0.088 4.391 4.470 0.015 0.000 0.233 239 S C 1.480 176.057 174.600 -0.040 0.000 1.016 239 S CA 1.065 59.248 58.200 -0.027 0.000 0.974 239 S CB -0.203 62.974 63.200 -0.039 0.000 0.786 239 S HN 0.474 nan 8.310 nan 0.000 0.492 240 N N 0.226 118.896 118.700 -0.050 0.000 2.184 240 N HA 0.157 4.906 4.740 0.015 0.000 0.206 240 N C 1.167 176.674 175.510 -0.005 0.000 1.151 240 N CA 0.099 53.102 53.050 -0.078 0.000 0.878 240 N CB 0.758 39.139 38.487 -0.176 0.000 1.014 240 N HN 0.153 nan 8.380 nan 0.000 0.512 241 V N 1.397 121.330 119.914 0.031 0.000 2.490 241 V HA -0.205 3.924 4.120 0.015 0.000 0.250 241 V C 2.371 178.529 176.094 0.106 0.000 1.061 241 V CA 1.902 64.251 62.300 0.081 0.000 1.064 241 V CB -0.024 31.847 31.823 0.080 0.000 0.670 241 V HN 0.132 nan 8.190 nan 0.000 0.461 242 E N 0.668 120.917 120.200 0.081 0.000 2.077 242 E HA -0.216 4.143 4.350 0.015 0.000 0.193 242 E C 2.299 178.982 176.600 0.138 0.000 0.989 242 E CA 1.703 58.162 56.400 0.099 0.000 0.800 242 E CB -0.351 29.390 29.700 0.068 0.000 0.746 242 E HN 0.589 nan 8.360 nan 0.000 0.452 243 R N -0.144 120.421 120.500 0.108 0.000 2.092 243 R HA -0.001 4.348 4.340 0.015 0.000 0.231 243 R C 2.373 178.850 176.300 0.294 0.000 1.119 243 R CA 1.028 57.210 56.100 0.136 0.000 0.970 243 R CB -0.416 29.752 30.300 -0.220 0.000 0.864 243 R HN 0.244 nan 8.270 nan 0.000 0.440 244 A N 1.460 124.472 122.820 0.321 0.000 1.908 244 A HA -0.186 4.143 4.320 0.015 0.000 0.218 244 A C 2.117 179.777 177.584 0.127 0.000 1.181 244 A CA 1.251 53.446 52.037 0.263 0.000 0.627 244 A CB -0.377 18.784 19.000 0.268 0.000 0.818 244 A HN 0.221 nan 8.150 nan 0.000 0.445 245 R N -0.867 119.732 120.500 0.165 0.000 2.081 245 R HA -0.081 4.268 4.340 0.015 0.000 0.235 245 R C 2.472 178.914 176.300 0.237 0.000 1.131 245 R CA 1.493 57.715 56.100 0.204 0.000 0.960 245 R CB -0.285 30.203 30.300 0.313 0.000 0.856 245 R HN 0.493 nan 8.270 nan 0.000 0.436 246 R N 0.057 120.692 120.500 0.225 0.000 2.096 246 R HA -0.058 4.291 4.340 0.015 0.000 0.235 246 R C 2.316 178.677 176.300 0.101 0.000 1.127 246 R CA 1.429 57.649 56.100 0.201 0.000 0.968 246 R CB -0.166 30.278 30.300 0.241 0.000 0.861 246 R HN 0.223 nan 8.270 nan 0.000 0.440 247 M N 0.047 119.682 119.600 0.057 0.000 2.099 247 M HA -0.169 4.320 4.480 0.015 0.000 0.262 247 M C 2.206 178.429 176.300 -0.128 0.000 1.067 247 M CA 1.301 56.546 55.300 -0.091 0.000 1.124 247 M CB -0.264 32.190 32.600 -0.244 0.000 1.353 247 M HN 0.126 nan 8.290 nan 0.000 0.410 248 L N -0.440 120.687 121.223 -0.160 0.000 2.012 248 L HA -0.208 4.141 4.340 0.015 0.000 0.210 248 L C 1.921 178.591 176.870 -0.333 0.000 1.073 248 L CA 2.064 56.723 54.840 -0.301 0.000 0.748 248 L CB -0.790 41.009 42.059 -0.434 0.000 0.891 248 L HN 0.235 nan 8.230 nan 0.000 0.431 249 Y N -1.106 119.195 120.300 0.002 0.000 2.561 249 Y HA -0.066 4.493 4.550 0.015 0.000 0.291 249 Y C 2.237 178.115 175.900 -0.036 0.000 1.141 249 Y CA 0.988 59.087 58.100 -0.003 0.000 1.303 249 Y CB -0.518 37.951 38.460 0.014 0.000 1.015 249 Y HN 0.377 nan 8.280 nan 0.000 0.547 250 D N -0.666 119.756 120.400 0.036 0.000 2.162 250 D HA -0.104 4.545 4.640 0.015 0.000 0.203 250 D C 2.009 178.265 176.300 -0.073 0.000 0.967 250 D CA 0.807 54.792 54.000 -0.025 0.000 0.840 250 D CB 0.126 40.888 40.800 -0.063 0.000 0.972 250 D HN 0.066 nan 8.370 nan 0.000 0.482 251 V N 0.364 120.209 119.914 -0.114 0.000 2.407 251 V HA -0.100 4.029 4.120 0.015 0.000 0.245 251 V C 2.431 178.412 176.094 -0.188 0.000 1.041 251 V CA 0.954 63.156 62.300 -0.163 0.000 1.040 251 V CB -0.297 31.410 31.823 -0.193 0.000 0.671 251 V HN 0.278 nan 8.190 nan 0.000 0.455 252 I N 0.373 120.846 120.570 -0.161 0.000 2.208 252 I HA -0.173 4.006 4.170 0.015 0.000 0.245 252 I C -0.312 175.731 176.117 -0.123 0.000 1.097 252 I CA 1.715 62.918 61.300 -0.160 0.000 1.363 252 I CB -1.275 36.667 38.000 -0.097 0.000 1.051 252 I HN 0.361 nan 8.210 nan 0.000 0.413 253 P HA -0.161 nan 4.420 nan 0.000 0.223 253 P C 0.751 178.001 177.300 -0.084 0.000 1.144 253 P CA 1.390 64.460 63.100 -0.051 0.000 0.783 253 P CB -0.073 31.613 31.700 -0.023 0.000 0.771 254 K N -0.838 119.484 120.400 -0.130 0.000 2.387 254 K HA 0.203 4.532 4.320 0.015 0.000 0.198 254 K C 0.830 177.297 176.600 -0.221 0.000 1.022 254 K CA 0.116 56.319 56.287 -0.140 0.000 1.128 254 K CB 0.086 32.506 32.500 -0.133 0.000 0.853 254 K HN 0.206 nan 8.250 nan 0.000 0.523 255 L N 0.379 121.423 121.223 -0.298 0.000 2.872 255 L HA 0.251 4.600 4.340 0.015 0.000 0.245 255 L C 1.659 178.503 176.870 -0.044 0.000 1.211 255 L CA -0.195 54.347 54.840 -0.496 0.000 1.013 255 L CB 0.153 41.655 42.059 -0.927 0.000 1.326 255 L HN 0.114 nan 8.230 nan 0.000 0.525 256 A N 0.394 123.208 122.820 -0.010 0.000 1.972 256 A HA 0.087 4.416 4.320 0.015 0.000 0.219 256 A C 1.561 179.182 177.584 0.063 0.000 1.169 256 A CA 1.321 53.339 52.037 -0.032 0.000 0.635 256 A CB -0.408 18.559 19.000 -0.054 0.000 0.810 256 A HN 0.424 nan 8.150 nan 0.000 0.446 257 G N -0.886 108.051 108.800 0.230 0.000 2.509 257 G HA2 0.475 4.444 3.960 0.015 0.000 0.269 257 G HA3 0.475 4.444 3.960 0.015 0.000 0.269 257 G C -0.382 174.871 174.900 0.589 0.000 1.416 257 G CA -0.505 44.779 45.100 0.307 0.000 1.052 257 G HN 0.258 nan 8.290 nan 0.000 0.542 258 E N 0.207 120.632 120.200 0.375 0.000 2.222 258 E HA 0.334 4.693 4.350 0.015 0.000 0.272 258 E C -2.281 174.351 176.600 0.053 0.000 0.982 258 E CA -1.590 54.916 56.400 0.177 0.000 0.842 258 E CB 1.388 31.114 29.700 0.044 0.000 1.144 258 E HN 0.105 nan 8.360 nan 0.000 0.397 259 P HA 0.020 nan 4.420 nan 0.000 0.269 259 P C -0.616 176.574 177.300 -0.184 0.000 1.209 259 P CA 0.216 62.946 63.100 -0.616 0.000 0.776 259 P CB 0.450 31.603 31.700 -0.912 0.000 0.876 260 E N 1.645 121.813 120.200 -0.052 0.000 2.223 260 E HA 0.073 4.432 4.350 0.015 0.000 0.282 260 E C 0.982 177.559 176.600 -0.039 0.000 1.046 260 E CA -0.253 56.140 56.400 -0.011 0.000 0.857 260 E CB 0.371 30.093 29.700 0.037 0.000 1.055 260 E HN 0.391 nan 8.360 nan 0.000 0.409 261 L N 3.246 124.443 121.223 -0.042 0.000 2.079 261 L HA -0.235 4.114 4.340 0.015 0.000 0.210 261 L C 2.480 179.335 176.870 -0.025 0.000 1.081 261 L CA 1.194 56.007 54.840 -0.046 0.000 0.752 261 L CB -0.436 41.599 42.059 -0.039 0.000 0.896 261 L HN 0.618 nan 8.230 nan 0.000 0.433 262 E N 0.965 121.160 120.200 -0.009 0.000 2.418 262 E HA -0.186 4.173 4.350 0.015 0.000 0.197 262 E C 1.140 177.747 176.600 0.011 0.000 1.026 262 E CA 0.818 57.219 56.400 0.001 0.000 0.862 262 E CB 0.006 29.710 29.700 0.006 0.000 0.799 262 E HN 0.486 nan 8.360 nan 0.000 0.518 263 R N -0.018 120.490 120.500 0.013 0.000 2.700 263 R HA 0.260 4.610 4.340 0.015 0.000 0.377 263 R C -0.712 175.603 176.300 0.024 0.000 1.130 263 R CA -0.109 56.009 56.100 0.030 0.000 1.055 263 R CB 0.482 30.810 30.300 0.047 0.000 1.387 263 R HN 0.078 nan 8.270 nan 0.000 0.580 264 C N 1.137 120.436 119.300 -0.001 0.000 2.949 264 C HA 0.189 4.658 4.460 0.015 0.000 0.306 264 C C 1.766 176.749 174.990 -0.010 0.000 1.045 264 C CA -0.525 58.484 59.018 -0.015 0.000 1.414 264 C CB 0.153 27.842 27.740 -0.085 0.000 1.854 264 C HN 0.684 nan 8.230 nan 0.000 0.487 265 S N 1.605 117.315 115.700 0.015 0.000 2.400 265 S HA -0.159 4.320 4.470 0.015 0.000 0.232 265 S C 1.271 175.868 174.600 -0.005 0.000 1.025 265 S CA 1.923 60.129 58.200 0.010 0.000 0.993 265 S CB -0.449 62.766 63.200 0.025 0.000 0.808 265 S HN 0.843 nan 8.310 nan 0.000 0.478 266 c N 0.217 118.812 118.600 -0.008 0.000 2.926 266 c HA 0.379 4.958 4.570 0.015 0.000 0.272 266 c C 2.636 176.706 174.090 -0.034 0.000 1.249 266 c CA -0.806 55.513 56.329 -0.017 0.000 1.691 266 c CB -1.712 40.791 42.510 -0.012 0.000 1.983 266 c HN 0.710 nan 8.230 nan 0.000 0.615 267 C N 0.991 120.260 119.300 -0.052 0.000 2.419 267 C HA -0.035 4.434 4.460 0.015 0.000 0.281 267 C C 1.953 176.904 174.990 -0.064 0.000 1.336 267 C CA 1.046 60.016 59.018 -0.079 0.000 1.770 267 C CB -1.012 26.662 27.740 -0.111 0.000 1.929 267 C HN 0.549 nan 8.230 nan 0.000 0.509 268 R N -0.172 120.299 120.500 -0.048 0.000 2.748 268 R HA 0.304 4.653 4.340 0.015 0.000 0.395 268 R C 1.248 177.527 176.300 -0.035 0.000 1.128 268 R CA 0.309 56.383 56.100 -0.042 0.000 1.042 268 R CB -0.615 29.663 30.300 -0.038 0.000 1.392 268 R HN 0.388 nan 8.270 nan 0.000 0.582 269 A N 0.878 123.679 122.820 -0.030 0.000 1.908 269 A HA -0.128 4.201 4.320 0.015 0.000 0.218 269 A C 1.929 179.492 177.584 -0.035 0.000 1.181 269 A CA 1.193 53.215 52.037 -0.024 0.000 0.627 269 A CB -0.296 18.698 19.000 -0.011 0.000 0.818 269 A HN 0.317 nan 8.150 nan 0.000 0.445 270 L N -0.542 120.653 121.223 -0.047 0.000 2.362 270 L HA -0.142 4.207 4.340 0.015 0.000 0.219 270 L C 1.699 178.529 176.870 -0.067 0.000 1.134 270 L CA 0.724 55.518 54.840 -0.076 0.000 0.807 270 L CB -0.686 41.319 42.059 -0.088 0.000 0.927 270 L HN 0.259 nan 8.230 nan 0.000 0.447 271 D N 0.242 120.613 120.400 -0.048 0.000 2.133 271 D HA -0.168 4.481 4.640 0.015 0.000 0.195 271 D C 1.878 178.155 176.300 -0.037 0.000 0.997 271 D CA 2.089 56.065 54.000 -0.040 0.000 0.840 271 D CB -0.029 40.752 40.800 -0.032 0.000 0.947 271 D HN 0.403 nan 8.370 nan 0.000 0.452 272 T N -3.693 110.841 114.554 -0.034 0.000 3.170 272 T HA 0.597 4.956 4.350 0.015 0.000 0.288 272 T C 1.159 175.846 174.700 -0.022 0.000 0.992 272 T CA 0.136 62.221 62.100 -0.025 0.000 0.909 272 T CB 0.804 69.661 68.868 -0.017 0.000 1.133 272 T HN 0.039 nan 8.240 nan 0.000 0.530 273 A N 0.804 123.601 122.820 -0.038 0.000 2.252 273 A HA 0.835 5.164 4.320 0.015 0.000 0.213 273 A C 1.273 178.815 177.584 -0.069 0.000 1.188 273 A CA 0.177 52.194 52.037 -0.033 0.000 0.863 273 A CB -0.088 18.884 19.000 -0.046 0.000 0.893 273 A HN 0.733 nan 8.150 nan 0.000 0.495 274 A N 0.031 122.793 122.820 -0.096 0.000 2.312 274 A HA 0.769 5.098 4.320 0.015 0.000 0.326 274 A C -0.275 177.264 177.584 -0.074 0.000 1.172 274 A CA -0.366 51.590 52.037 -0.135 0.000 0.821 274 A CB 0.499 19.395 19.000 -0.173 0.000 1.166 274 A HN 0.289 nan 8.150 nan 0.000 0.493 275 I N 0.000 120.528 120.570 -0.069 0.000 2.984 275 I HA 0.000 4.179 4.170 0.015 0.000 0.288 275 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 275 I CB 0.000 38.008 38.000 0.014 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494