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 1gx2_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQLTPTFYDN ScPNVSNIVR DTIVNELRSD PRIAASILRL HFHDcFVNGc DATA SEQUENCE DASILLDNTT SFRTEKDAFG NANSARGFPV IDRMKAAVES AcPRTVScAD DATA SEQUENCE LLTIAAQQSV TLAGGPSWRV PLGRRDSLQA FLDLANANLP APFFTLPQLK DATA SEQUENCE DSFRNVGLNR SSDLVALSGG HTFGKNQcRS IMDRLYNFSN TGLPDPTLNT DATA SEQUENCE TYLQTLRGLc PLNGNLSALV DFDLRTPTIF DNKYYVNLEE QKGLIQSDQE DATA SEQUENCE LFSSPNATDT IPLVRSFANS TQTFFNAFVE AMDRMGNITP LTGTQGQIRL DATA SEQUENCE NcRVVNSNS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.290 176.300 -0.017 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.603 32.600 0.005 0.000 1.302 1 Q N 3.277 123.072 119.800 -0.007 0.000 2.293 1 Q HA 0.541 4.923 4.340 0.070 0.000 0.251 1 Q C -0.929 175.057 176.000 -0.024 0.000 0.930 1 Q CA -0.371 55.424 55.803 -0.013 0.000 0.893 1 Q CB 1.391 30.129 28.738 -0.000 0.000 1.215 1 Q HN 0.640 nan 8.270 nan 0.000 0.425 2 L N 1.436 122.634 121.223 -0.042 0.000 2.439 2 L HA 0.270 4.652 4.340 0.070 0.000 0.269 2 L C 0.451 177.310 176.870 -0.018 0.000 1.179 2 L CA 0.158 54.957 54.840 -0.069 0.000 0.828 2 L CB 0.854 42.873 42.059 -0.068 0.000 1.106 2 L HN 0.546 nan 8.230 nan 0.000 0.467 3 T N 2.244 116.796 114.554 -0.004 0.000 2.952 3 T HA 0.390 4.782 4.350 0.070 0.000 0.305 3 T C -2.110 172.620 174.700 0.049 0.000 1.064 3 T CA -1.516 60.608 62.100 0.040 0.000 1.008 3 T CB 1.986 70.896 68.868 0.070 0.000 1.078 3 T HN 0.390 nan 8.240 nan 0.000 0.459 4 P HA 0.023 nan 4.420 nan 0.000 0.234 4 P C 0.989 178.323 177.300 0.056 0.000 1.167 4 P CA 0.753 63.882 63.100 0.048 0.000 0.763 4 P CB -0.181 31.546 31.700 0.044 0.000 0.835 5 T N -6.140 108.445 114.554 0.051 0.000 3.105 5 T HA 0.099 4.491 4.350 0.070 0.000 0.253 5 T C 1.338 176.038 174.700 0.000 0.000 1.047 5 T CA -0.451 61.667 62.100 0.030 0.000 0.944 5 T CB -1.098 67.776 68.868 0.009 0.000 1.016 5 T HN -0.199 nan 8.240 nan 0.000 0.544 6 F N 2.190 122.032 119.950 -0.179 0.000 2.147 6 F HA -0.126 4.441 4.527 0.066 0.000 0.301 6 F C 1.071 176.620 175.800 -0.417 0.000 1.084 6 F CA 1.305 59.086 58.000 -0.365 0.000 1.268 6 F CB -0.263 38.375 39.000 -0.604 0.000 1.009 6 F HN 0.315 nan 8.300 nan 0.000 0.486 7 Y N -1.232 119.103 120.300 0.058 0.000 2.555 7 Y HA 0.121 4.666 4.550 -0.007 0.000 0.259 7 Y C 1.488 177.365 175.900 -0.039 0.000 1.179 7 Y CA -0.499 57.592 58.100 -0.015 0.000 1.230 7 Y CB -0.307 38.189 38.460 0.059 0.000 1.146 7 Y HN -0.093 nan 8.280 nan 0.000 0.526 8 D N 0.250 120.682 120.400 0.053 0.000 2.265 8 D HA -0.157 4.525 4.640 0.070 0.000 0.208 8 D C 1.379 177.683 176.300 0.006 0.000 0.977 8 D CA 1.195 55.212 54.000 0.028 0.000 0.871 8 D CB 0.128 40.931 40.800 0.004 0.000 0.925 8 D HN 0.402 nan 8.370 nan 0.000 0.485 9 N N -0.973 117.716 118.700 -0.019 0.000 2.516 9 N HA -0.023 4.759 4.740 0.070 0.000 0.197 9 N C 1.741 177.245 175.510 -0.010 0.000 1.064 9 N CA 0.587 53.621 53.050 -0.026 0.000 0.866 9 N CB 0.359 38.812 38.487 -0.056 0.000 1.255 9 N HN 0.097 nan 8.380 nan 0.000 0.447 10 S N -0.795 114.906 115.700 0.002 0.000 2.395 10 S HA 0.031 4.543 4.470 0.070 0.000 0.225 10 S C 1.284 175.920 174.600 0.060 0.000 1.027 10 S CA 0.201 58.422 58.200 0.036 0.000 0.965 10 S CB -0.010 63.227 63.200 0.061 0.000 0.812 10 S HN 0.278 nan 8.310 nan 0.000 0.482 11 c N 2.979 121.634 118.600 0.091 0.000 3.253 11 c HA 0.458 5.070 4.570 0.070 0.000 0.230 11 c C -2.016 172.093 174.090 0.033 0.000 1.124 11 c CA -1.297 55.047 56.329 0.023 0.000 1.143 11 c CB 0.853 43.323 42.510 -0.066 0.000 1.794 11 c HN 0.366 nan 8.230 nan 0.000 0.617 12 P HA -0.078 nan 4.420 nan 0.000 0.223 12 P C 0.658 177.960 177.300 0.002 0.000 1.144 12 P CA 1.475 64.591 63.100 0.026 0.000 0.783 12 P CB 0.212 31.920 31.700 0.013 0.000 0.771 13 N N -1.057 117.633 118.700 -0.016 0.000 2.230 13 N HA 0.008 4.790 4.740 0.070 0.000 0.202 13 N C 1.409 176.890 175.510 -0.049 0.000 1.119 13 N CA -0.118 52.915 53.050 -0.029 0.000 0.851 13 N CB -0.466 38.005 38.487 -0.027 0.000 0.990 13 N HN -0.191 nan 8.380 nan 0.000 0.497 14 V N -0.657 119.217 119.914 -0.067 0.000 2.332 14 V HA -0.228 3.933 4.120 0.070 0.000 0.248 14 V C 2.131 178.171 176.094 -0.091 0.000 1.055 14 V CA 2.200 64.435 62.300 -0.109 0.000 1.038 14 V CB -0.569 31.133 31.823 -0.201 0.000 0.651 14 V HN 0.397 nan 8.190 nan 0.000 0.450 15 S N 0.157 115.815 115.700 -0.071 0.000 2.370 15 S HA -0.207 4.305 4.470 0.070 0.000 0.226 15 S C 1.828 176.383 174.600 -0.075 0.000 1.033 15 S CA 1.965 60.118 58.200 -0.079 0.000 1.011 15 S CB -0.558 62.599 63.200 -0.071 0.000 0.852 15 S HN 0.793 nan 8.310 nan 0.000 0.457 16 N N 1.286 119.950 118.700 -0.059 0.000 2.188 16 N HA 0.029 4.811 4.740 0.070 0.000 0.184 16 N C 1.767 177.247 175.510 -0.050 0.000 1.018 16 N CA 1.219 54.238 53.050 -0.051 0.000 0.858 16 N CB -0.468 37.996 38.487 -0.039 0.000 0.989 16 N HN 0.471 nan 8.380 nan 0.000 0.426 17 I N 0.459 120.997 120.570 -0.054 0.000 2.226 17 I HA -0.199 4.013 4.170 0.070 0.000 0.245 17 I C 2.094 178.179 176.117 -0.055 0.000 1.100 17 I CA 0.723 61.992 61.300 -0.051 0.000 1.374 17 I CB -0.204 37.763 38.000 -0.056 0.000 1.057 17 I HN -0.099 nan 8.210 nan 0.000 0.413 18 V N 0.926 120.799 119.914 -0.067 0.000 2.307 18 V HA -0.285 3.877 4.120 0.070 0.000 0.245 18 V C 2.659 178.713 176.094 -0.066 0.000 1.045 18 V CA 2.058 64.315 62.300 -0.071 0.000 1.024 18 V CB -0.748 31.021 31.823 -0.090 0.000 0.651 18 V HN 0.427 nan 8.190 nan 0.000 0.449 19 R N 0.102 120.560 120.500 -0.069 0.000 2.091 19 R HA -0.203 4.179 4.340 0.070 0.000 0.238 19 R C 2.015 178.288 176.300 -0.045 0.000 1.136 19 R CA 2.169 58.232 56.100 -0.062 0.000 0.959 19 R CB -0.420 29.841 30.300 -0.065 0.000 0.856 19 R HN 0.495 nan 8.270 nan 0.000 0.437 20 D N -0.354 120.021 120.400 -0.040 0.000 2.144 20 D HA -0.120 4.562 4.640 0.070 0.000 0.199 20 D C 1.742 178.026 176.300 -0.028 0.000 0.984 20 D CA 1.762 55.744 54.000 -0.030 0.000 0.834 20 D CB -0.353 40.431 40.800 -0.028 0.000 0.955 20 D HN 0.303 nan 8.370 nan 0.000 0.465 21 T N 1.057 115.592 114.554 -0.032 0.000 2.708 21 T HA -0.058 4.334 4.350 0.070 0.000 0.266 21 T C 2.246 176.930 174.700 -0.027 0.000 1.037 21 T CA 0.588 62.672 62.100 -0.028 0.000 1.146 21 T CB -0.151 68.699 68.868 -0.031 0.000 0.865 21 T HN 0.166 nan 8.240 nan 0.000 0.435 22 I N 0.840 121.391 120.570 -0.032 0.000 2.252 22 I HA -0.136 4.075 4.170 0.070 0.000 0.245 22 I C 2.482 178.586 176.117 -0.020 0.000 1.102 22 I CA 0.808 62.091 61.300 -0.029 0.000 1.385 22 I CB -0.534 37.444 38.000 -0.036 0.000 1.064 22 I HN 0.077 nan 8.210 nan 0.000 0.414 23 V N 1.525 121.427 119.914 -0.020 0.000 2.332 23 V HA -0.294 3.868 4.120 0.070 0.000 0.248 23 V C 2.198 178.286 176.094 -0.009 0.000 1.055 23 V CA 1.997 64.289 62.300 -0.013 0.000 1.038 23 V CB -0.825 30.990 31.823 -0.014 0.000 0.651 23 V HN 0.480 nan 8.190 nan 0.000 0.450 24 N N -0.049 118.644 118.700 -0.012 0.000 2.142 24 N HA -0.172 4.610 4.740 0.070 0.000 0.186 24 N C 1.936 177.441 175.510 -0.008 0.000 1.023 24 N CA 1.437 54.482 53.050 -0.009 0.000 0.852 24 N CB -0.256 38.225 38.487 -0.010 0.000 0.998 24 N HN 0.541 nan 8.380 nan 0.000 0.424 25 E N 1.318 121.511 120.200 -0.011 0.000 2.106 25 E HA 0.008 4.400 4.350 0.070 0.000 0.192 25 E C 2.060 178.654 176.600 -0.010 0.000 0.984 25 E CA 0.506 56.898 56.400 -0.012 0.000 0.806 25 E CB -0.311 29.378 29.700 -0.018 0.000 0.750 25 E HN 0.267 nan 8.360 nan 0.000 0.458 26 L N 0.172 121.391 121.223 -0.007 0.000 2.079 26 L HA -0.208 4.174 4.340 0.070 0.000 0.210 26 L C 2.549 179.421 176.870 0.003 0.000 1.081 26 L CA 1.390 56.230 54.840 -0.001 0.000 0.752 26 L CB -0.309 41.754 42.059 0.007 0.000 0.896 26 L HN 0.145 nan 8.230 nan 0.000 0.433 27 R N -0.460 120.041 120.500 0.002 0.000 2.105 27 R HA -0.150 4.232 4.340 0.070 0.000 0.239 27 R C 2.336 178.637 176.300 0.003 0.000 1.135 27 R CA 1.817 57.919 56.100 0.004 0.000 0.967 27 R CB -0.371 29.930 30.300 0.002 0.000 0.861 27 R HN 0.493 nan 8.270 nan 0.000 0.442 28 S N -0.931 114.769 115.700 -0.000 0.000 2.502 28 S HA 0.009 4.520 4.470 0.070 0.000 0.215 28 S C 0.162 174.761 174.600 -0.002 0.000 1.009 28 S CA -0.173 58.027 58.200 -0.000 0.000 0.908 28 S CB 0.563 63.762 63.200 -0.001 0.000 0.801 28 S HN 0.090 nan 8.310 nan 0.000 0.505 29 D N 1.702 122.098 120.400 -0.005 0.000 2.381 29 D HA 0.330 5.012 4.640 0.070 0.000 0.245 29 D C -2.325 173.968 176.300 -0.012 0.000 1.297 29 D CA -1.918 52.075 54.000 -0.011 0.000 0.931 29 D CB 1.803 42.592 40.800 -0.018 0.000 1.334 29 D HN -0.038 nan 8.370 nan 0.000 0.535 30 P HA -0.092 nan 4.420 nan 0.000 0.231 30 P C 1.096 178.391 177.300 -0.009 0.000 1.158 30 P CA 0.343 63.447 63.100 0.006 0.000 0.763 30 P CB 0.410 32.121 31.700 0.019 0.000 0.805 31 R N -0.459 120.020 120.500 -0.034 0.000 2.254 31 R HA 0.062 4.444 4.340 0.070 0.000 0.195 31 R C 2.108 178.339 176.300 -0.114 0.000 0.957 31 R CA -0.088 55.965 56.100 -0.078 0.000 1.024 31 R CB -0.539 29.721 30.300 -0.066 0.000 0.952 31 R HN -0.048 nan 8.270 nan 0.000 0.484 32 I N 1.618 122.140 120.570 -0.079 0.000 2.236 32 I HA -0.294 3.917 4.170 0.070 0.000 0.249 32 I C 2.001 178.059 176.117 -0.099 0.000 1.102 32 I CA 1.688 62.936 61.300 -0.086 0.000 1.365 32 I CB -0.333 37.633 38.000 -0.057 0.000 1.051 32 I HN 0.258 nan 8.210 nan 0.000 0.420 33 A N 0.246 123.020 122.820 -0.076 0.000 1.883 33 A HA -0.138 4.223 4.320 0.070 0.000 0.217 33 A C 2.515 180.014 177.584 -0.142 0.000 1.186 33 A CA 2.138 54.156 52.037 -0.031 0.000 0.624 33 A CB -1.371 17.688 19.000 0.100 0.000 0.822 33 A HN 0.549 nan 8.150 nan 0.000 0.444 34 A N -0.572 121.954 122.820 -0.491 0.000 1.898 34 A HA -0.051 4.311 4.320 0.070 0.000 0.216 34 A C 2.436 179.818 177.584 -0.338 0.000 1.181 34 A CA 2.043 53.554 52.037 -0.877 0.000 0.620 34 A CB -0.901 17.408 19.000 -1.152 0.000 0.819 34 A HN 0.474 nan 8.150 nan 0.000 0.442 35 S N 0.028 115.583 115.700 -0.241 0.000 2.370 35 S HA -0.140 4.371 4.470 0.070 0.000 0.226 35 S C 1.799 176.312 174.600 -0.143 0.000 1.033 35 S CA 1.572 59.667 58.200 -0.174 0.000 1.011 35 S CB -0.515 62.584 63.200 -0.169 0.000 0.852 35 S HN 0.546 nan 8.310 nan 0.000 0.457 36 I N 0.976 121.480 120.570 -0.111 0.000 2.252 36 I HA -0.161 4.050 4.170 0.070 0.000 0.245 36 I C 2.338 178.464 176.117 0.015 0.000 1.102 36 I CA 0.774 62.035 61.300 -0.065 0.000 1.385 36 I CB -0.345 37.625 38.000 -0.051 0.000 1.064 36 I HN 0.238 nan 8.210 nan 0.000 0.414 37 L N 1.126 122.384 121.223 0.059 0.000 2.042 37 L HA -0.218 4.163 4.340 0.070 0.000 0.210 37 L C 2.604 179.578 176.870 0.172 0.000 1.076 37 L CA 1.829 56.773 54.840 0.174 0.000 0.749 37 L CB -0.727 41.513 42.059 0.302 0.000 0.893 37 L HN 0.102 nan 8.230 nan 0.000 0.432 38 R N -0.723 119.814 120.500 0.063 0.000 2.096 38 R HA -0.127 4.255 4.340 0.070 0.000 0.235 38 R C 2.293 178.563 176.300 -0.051 0.000 1.127 38 R CA 1.653 57.757 56.100 0.007 0.000 0.968 38 R CB -0.306 29.928 30.300 -0.110 0.000 0.861 38 R HN 0.470 nan 8.270 nan 0.000 0.440 39 L N -0.570 120.632 121.223 -0.034 0.000 2.083 39 L HA -0.205 4.177 4.340 0.070 0.000 0.209 39 L C 2.546 179.484 176.870 0.114 0.000 1.083 39 L CA 1.554 56.397 54.840 0.004 0.000 0.752 39 L CB -0.606 41.428 42.059 -0.040 0.000 0.899 39 L HN 0.351 nan 8.230 nan 0.000 0.433 40 H N -0.096 119.012 119.070 0.062 0.000 2.353 40 H HA -0.260 4.339 4.556 0.072 0.000 0.300 40 H C 2.023 177.450 175.328 0.165 0.000 1.090 40 H CA 1.828 57.937 56.048 0.101 0.000 1.327 40 H CB -0.274 29.547 29.762 0.098 0.000 1.383 40 H HN 0.331 nan 8.280 nan 0.000 0.508 41 F N 0.040 119.951 119.950 -0.065 0.000 2.102 41 F HA -0.218 4.350 4.527 0.068 0.000 0.298 41 F C 2.199 177.990 175.800 -0.015 0.000 1.105 41 F CA 1.800 59.723 58.000 -0.128 0.000 1.239 41 F CB -0.384 38.535 39.000 -0.134 0.000 0.991 41 F HN 0.303 nan 8.300 nan 0.000 0.474 42 H N -1.237 117.550 119.070 -0.471 0.000 2.545 42 H HA -0.139 4.459 4.556 0.069 0.000 0.282 42 H C 1.326 176.530 175.328 -0.206 0.000 1.020 42 H CA 0.633 56.379 56.048 -0.503 0.000 1.243 42 H CB -0.006 29.574 29.762 -0.302 0.000 1.377 42 H HN 0.402 nan 8.280 nan 0.000 0.581 43 D N 0.074 120.477 120.400 0.006 0.000 2.144 43 D HA -0.094 4.588 4.640 0.070 0.000 0.207 43 D C 2.139 178.433 176.300 -0.010 0.000 0.970 43 D CA 0.643 54.660 54.000 0.029 0.000 0.853 43 D CB -0.450 40.393 40.800 0.073 0.000 1.007 43 D HN 0.205 nan 8.370 nan 0.000 0.469 44 c N 0.009 118.575 118.600 -0.056 0.000 2.411 44 c HA -0.053 4.558 4.570 0.070 0.000 0.279 44 c C 2.377 176.486 174.090 0.031 0.000 1.288 44 c CA 0.191 56.499 56.329 -0.035 0.000 1.764 44 c CB -1.533 40.927 42.510 -0.084 0.000 1.974 44 c HN 0.285 nan 8.230 nan 0.000 0.498 45 F N 0.414 120.241 119.950 -0.205 0.000 2.661 45 F HA 0.123 4.691 4.527 0.068 0.000 0.298 45 F C 0.897 176.583 175.800 -0.189 0.000 1.137 45 F CA 0.738 58.610 58.000 -0.214 0.000 1.454 45 F CB 0.030 38.840 39.000 -0.317 0.000 1.103 45 F HN -0.056 nan 8.300 nan 0.000 0.577 46 V N 0.549 120.441 119.914 -0.036 0.000 2.304 46 V HA 0.221 4.382 4.120 0.070 0.000 0.278 46 V C 0.164 176.154 176.094 -0.174 0.000 1.018 46 V CA -0.874 61.372 62.300 -0.089 0.000 0.814 46 V CB 0.761 32.570 31.823 -0.022 0.000 1.021 46 V HN 0.312 nan 8.190 nan 0.000 0.440 47 N N 3.651 122.175 118.700 -0.293 0.000 2.741 47 N HA -0.159 4.622 4.740 0.070 0.000 0.251 47 N C 0.390 175.759 175.510 -0.237 0.000 1.112 47 N CA 1.817 54.623 53.050 -0.406 0.000 0.750 47 N CB -0.773 37.194 38.487 -0.866 0.000 1.119 47 N HN 1.693 nan 8.380 nan 0.000 0.561 48 G N -1.973 106.727 108.800 -0.166 0.000 2.795 48 G HA2 -0.242 3.760 3.960 0.070 0.000 0.664 48 G HA3 -0.242 3.760 3.960 0.070 0.000 0.664 48 G C 0.067 174.935 174.900 -0.054 0.000 1.381 48 G CA -0.415 44.620 45.100 -0.108 0.000 0.853 48 G HN 0.837 nan 8.290 nan 0.000 0.545 49 c N 1.348 119.931 118.600 -0.027 0.000 2.365 49 c HA 0.469 5.081 4.570 0.070 0.000 0.412 49 c C 0.932 175.045 174.090 0.038 0.000 1.023 49 c CA 0.105 56.446 56.329 0.019 0.000 1.287 49 c CB -1.325 41.223 42.510 0.065 0.000 1.675 49 c HN 0.780 nan 8.230 nan 0.000 0.520 50 D N 0.503 120.929 120.400 0.042 0.000 2.535 50 D HA 0.272 4.954 4.640 0.070 0.000 0.229 50 D C 1.106 177.450 176.300 0.072 0.000 1.238 50 D CA 0.217 54.248 54.000 0.051 0.000 0.824 50 D CB -0.210 40.620 40.800 0.049 0.000 1.045 50 D HN 0.580 nan 8.370 nan 0.000 0.500 51 A N 0.693 123.564 122.820 0.086 0.000 2.816 51 A HA -0.294 4.067 4.320 0.070 0.000 0.270 51 A C 1.900 179.537 177.584 0.089 0.000 1.413 51 A CA 1.433 53.528 52.037 0.095 0.000 0.866 51 A CB -2.569 16.481 19.000 0.083 0.000 1.032 51 A HN 0.764 nan 8.150 nan 0.000 0.642 52 S N -0.605 115.153 115.700 0.098 0.000 2.399 52 S HA -0.080 4.432 4.470 0.070 0.000 0.231 52 S C 1.717 176.359 174.600 0.070 0.000 1.022 52 S CA 1.219 59.470 58.200 0.084 0.000 0.983 52 S CB -0.511 62.816 63.200 0.212 0.000 0.803 52 S HN 1.248 nan 8.310 nan 0.000 0.480 53 I N 0.805 121.438 120.570 0.106 0.000 2.756 53 I HA -0.013 4.199 4.170 0.070 0.000 0.262 53 I C 1.631 177.822 176.117 0.123 0.000 1.225 53 I CA 0.960 62.333 61.300 0.123 0.000 1.472 53 I CB -0.051 38.051 38.000 0.171 0.000 1.094 53 I HN 0.321 nan 8.210 nan 0.000 0.454 54 L N 0.425 121.721 121.223 0.122 0.000 2.418 54 L HA 0.064 4.446 4.340 0.070 0.000 0.218 54 L C 0.774 177.655 176.870 0.017 0.000 1.125 54 L CA -0.040 54.864 54.840 0.106 0.000 0.835 54 L CB -0.262 41.883 42.059 0.143 0.000 0.953 54 L HN 0.119 nan 8.230 nan 0.000 0.454 55 L N 0.659 121.901 121.223 0.031 0.000 2.453 55 L HA 0.053 4.435 4.340 0.070 0.000 0.272 55 L C 0.148 177.037 176.870 0.031 0.000 1.182 55 L CA -0.005 54.872 54.840 0.061 0.000 0.858 55 L CB 0.299 42.433 42.059 0.126 0.000 1.120 55 L HN 0.039 nan 8.230 nan 0.000 0.474 56 D N 1.692 122.099 120.400 0.012 0.000 2.387 56 D HA 0.092 4.774 4.640 0.070 0.000 0.251 56 D C -0.031 176.257 176.300 -0.019 0.000 1.141 56 D CA -0.373 53.602 54.000 -0.040 0.000 0.987 56 D CB 0.750 41.511 40.800 -0.065 0.000 1.116 56 D HN 0.384 nan 8.370 nan 0.000 0.491 57 N N -0.427 118.237 118.700 -0.060 0.000 2.454 57 N HA 0.074 4.856 4.740 0.070 0.000 0.254 57 N C -0.304 175.078 175.510 -0.213 0.000 1.228 57 N CA 0.535 53.525 53.050 -0.100 0.000 0.900 57 N CB 0.468 38.910 38.487 -0.075 0.000 1.089 57 N HN 0.344 nan 8.380 nan 0.000 0.449 58 T N -2.221 112.099 114.554 -0.390 0.000 2.742 58 T HA 0.353 4.745 4.350 0.070 0.000 0.282 58 T C 1.038 175.524 174.700 -0.357 0.000 1.025 58 T CA -0.141 61.686 62.100 -0.455 0.000 1.020 58 T CB 0.714 69.099 68.868 -0.806 0.000 1.317 58 T HN 0.452 nan 8.240 nan 0.000 0.538 59 T N -1.565 112.817 114.554 -0.287 0.000 3.081 59 T HA 0.085 4.477 4.350 0.070 0.000 0.255 59 T C 1.863 176.457 174.700 -0.177 0.000 1.113 59 T CA 0.927 62.917 62.100 -0.183 0.000 1.082 59 T CB -0.594 68.200 68.868 -0.123 0.000 0.939 59 T HN 0.712 nan 8.240 nan 0.000 0.506 60 S N 0.808 116.343 115.700 -0.274 0.000 2.486 60 S HA 0.387 4.899 4.470 0.070 0.000 0.220 60 S C 0.201 174.778 174.600 -0.037 0.000 1.011 60 S CA -0.768 57.345 58.200 -0.144 0.000 0.921 60 S CB -0.585 62.564 63.200 -0.086 0.000 0.785 60 S HN 0.741 nan 8.310 nan 0.000 0.517 61 F N -0.463 119.446 119.950 -0.068 0.000 2.703 61 F HA 0.690 5.258 4.527 0.069 0.000 0.308 61 F C -0.909 174.844 175.800 -0.078 0.000 1.126 61 F CA -1.701 56.247 58.000 -0.086 0.000 0.959 61 F CB 0.842 39.757 39.000 -0.141 0.000 1.297 61 F HN -0.276 nan 8.300 nan 0.000 0.441 62 R N 0.657 121.277 120.500 0.201 0.000 2.500 62 R HA 0.529 4.910 4.340 0.070 0.000 0.275 62 R C -0.090 176.316 176.300 0.176 0.000 1.051 62 R CA -0.773 55.397 56.100 0.117 0.000 1.088 62 R CB 1.487 31.826 30.300 0.065 0.000 1.063 62 R HN 0.856 nan 8.270 nan 0.000 0.511 63 T N 0.205 114.819 114.554 0.101 0.000 2.913 63 T HA 0.018 4.410 4.350 0.070 0.000 0.297 63 T C 0.909 175.637 174.700 0.047 0.000 1.029 63 T CA -0.225 61.921 62.100 0.076 0.000 1.104 63 T CB 0.685 69.558 68.868 0.008 0.000 0.964 63 T HN 0.581 nan 8.240 nan 0.000 0.532 64 E N 1.890 122.113 120.200 0.039 0.000 2.478 64 E HA -0.019 4.373 4.350 0.070 0.000 0.198 64 E C 1.808 178.437 176.600 0.047 0.000 1.046 64 E CA 0.454 56.883 56.400 0.048 0.000 0.870 64 E CB 0.183 29.919 29.700 0.059 0.000 0.818 64 E HN 0.623 nan 8.360 nan 0.000 0.527 65 K N 0.636 121.045 120.400 0.014 0.000 2.362 65 K HA -0.098 4.264 4.320 0.070 0.000 0.200 65 K C 0.758 177.385 176.600 0.045 0.000 1.046 65 K CA 0.768 57.062 56.287 0.010 0.000 0.952 65 K CB 0.206 32.627 32.500 -0.131 0.000 0.753 65 K HN 0.042 nan 8.250 nan 0.000 0.466 66 D N 0.416 120.842 120.400 0.044 0.000 2.349 66 D HA 0.071 4.753 4.640 0.070 0.000 0.214 66 D C 0.189 176.543 176.300 0.090 0.000 1.063 66 D CA 0.112 54.149 54.000 0.061 0.000 0.847 66 D CB 0.247 41.075 40.800 0.047 0.000 0.933 66 D HN 0.115 nan 8.370 nan 0.000 0.513 67 A N 0.711 123.583 122.820 0.087 0.000 2.425 67 A HA 0.153 4.515 4.320 0.070 0.000 0.242 67 A C -0.075 177.601 177.584 0.154 0.000 1.077 67 A CA -0.374 51.728 52.037 0.107 0.000 0.781 67 A CB -0.015 19.021 19.000 0.059 0.000 1.020 67 A HN 0.104 nan 8.150 nan 0.000 0.494 68 F N 1.891 121.858 119.950 0.028 0.000 2.557 68 F HA 0.425 4.994 4.527 0.070 0.000 0.384 68 F C 1.295 177.103 175.800 0.014 0.000 1.057 68 F CA 1.018 59.042 58.000 0.039 0.000 1.169 68 F CB -0.170 38.863 39.000 0.056 0.000 1.070 68 F HN 1.092 nan 8.300 nan 0.000 0.554 69 G N 4.420 113.010 108.800 -0.349 0.000 2.352 69 G HA2 -0.294 3.708 3.960 0.070 0.000 0.204 69 G HA3 -0.294 3.708 3.960 0.070 0.000 0.204 69 G C 1.006 175.894 174.900 -0.021 0.000 1.004 69 G CA 0.216 45.122 45.100 -0.322 0.000 0.648 69 G HN 0.550 nan 8.290 nan 0.000 0.491 70 N N 0.983 119.702 118.700 0.032 0.000 2.545 70 N HA 0.366 5.148 4.740 0.070 0.000 0.190 70 N C 1.390 176.976 175.510 0.128 0.000 1.043 70 N CA 0.890 54.019 53.050 0.131 0.000 0.879 70 N CB -0.159 38.413 38.487 0.143 0.000 1.210 70 N HN 0.826 nan 8.380 nan 0.000 0.437 71 A N 1.875 124.761 122.820 0.110 0.000 2.567 71 A HA 0.045 4.407 4.320 0.070 0.000 0.240 71 A C 0.349 177.996 177.584 0.105 0.000 1.053 71 A CA -0.013 52.090 52.037 0.110 0.000 0.755 71 A CB -0.371 18.699 19.000 0.117 0.000 0.978 71 A HN 0.441 nan 8.150 nan 0.000 0.507 72 N N 0.845 119.605 118.700 0.100 0.000 2.716 72 N HA -0.187 4.595 4.740 0.070 0.000 0.250 72 N C 0.477 176.035 175.510 0.080 0.000 1.033 72 N CA 1.472 54.574 53.050 0.086 0.000 0.727 72 N CB -1.048 37.485 38.487 0.076 0.000 0.950 72 N HN 0.847 nan 8.380 nan 0.000 0.541 73 S N -2.217 113.538 115.700 0.091 0.000 4.074 73 S HA 0.373 4.885 4.470 0.070 0.000 0.220 73 S C 0.206 174.846 174.600 0.066 0.000 1.164 73 S CA 0.591 58.833 58.200 0.070 0.000 1.020 73 S CB -0.145 63.092 63.200 0.062 0.000 1.299 73 S HN 0.530 nan 8.310 nan 0.000 0.509 74 A N 2.768 125.655 122.820 0.112 0.000 2.445 74 A HA 0.684 5.046 4.320 0.070 0.000 0.242 74 A C 0.281 177.882 177.584 0.028 0.000 1.075 74 A CA -0.076 52.007 52.037 0.076 0.000 0.777 74 A CB 0.028 19.167 19.000 0.233 0.000 1.013 74 A HN 0.772 nan 8.150 nan 0.000 0.493 75 R N -0.422 119.929 120.500 -0.249 0.000 2.762 75 R HA 0.703 5.085 4.340 0.070 0.000 0.271 75 R C 0.412 176.371 176.300 -0.569 0.000 1.038 75 R CA -0.450 55.458 56.100 -0.321 0.000 0.906 75 R CB 0.412 30.653 30.300 -0.099 0.000 1.259 75 R HN 2.071 nan 8.270 nan 0.000 0.457 76 G N -0.516 108.061 108.800 -0.370 0.000 2.176 76 G HA2 -0.266 3.736 3.960 0.070 0.000 0.232 76 G HA3 -0.266 3.736 3.960 0.070 0.000 0.232 76 G C 0.317 175.066 174.900 -0.252 0.000 0.986 76 G CA 0.245 45.175 45.100 -0.283 0.000 0.643 76 G HN 0.473 nan 8.290 nan 0.000 0.522 77 F N 1.369 121.325 119.950 0.011 0.000 2.120 77 F HA -0.003 4.564 4.527 0.067 0.000 0.300 77 F C 0.675 176.481 175.800 0.010 0.000 1.095 77 F CA 1.888 59.897 58.000 0.015 0.000 1.249 77 F CB -1.235 37.777 39.000 0.020 0.000 0.995 77 F HN 0.253 nan 8.300 nan 0.000 0.480 78 P HA -0.115 nan 4.420 nan 0.000 0.218 78 P C 1.763 179.094 177.300 0.051 0.000 1.149 78 P CA 1.144 64.301 63.100 0.095 0.000 0.817 78 P CB -0.017 31.726 31.700 0.072 0.000 0.785 79 V N -0.220 119.708 119.914 0.023 0.000 2.427 79 V HA -0.193 3.969 4.120 0.070 0.000 0.248 79 V C 2.265 178.361 176.094 0.003 0.000 1.051 79 V CA 1.404 63.703 62.300 -0.002 0.000 1.048 79 V CB -1.021 30.784 31.823 -0.030 0.000 0.666 79 V HN 0.056 nan 8.190 nan 0.000 0.456 80 I N 0.245 120.826 120.570 0.019 0.000 2.315 80 I HA -0.164 4.048 4.170 0.070 0.000 0.248 80 I C 2.267 178.407 176.117 0.037 0.000 1.117 80 I CA 1.453 62.771 61.300 0.029 0.000 1.404 80 I CB -1.241 36.799 38.000 0.067 0.000 1.071 80 I HN 0.354 nan 8.210 nan 0.000 0.419 81 D N 0.732 121.164 120.400 0.054 0.000 2.144 81 D HA -0.153 4.529 4.640 0.070 0.000 0.199 81 D C 2.329 178.641 176.300 0.021 0.000 0.984 81 D CA 0.947 54.972 54.000 0.042 0.000 0.834 81 D CB -0.129 40.700 40.800 0.049 0.000 0.955 81 D HN 0.344 nan 8.370 nan 0.000 0.465 82 R N 0.391 120.900 120.500 0.015 0.000 2.073 82 R HA -0.087 4.294 4.340 0.070 0.000 0.234 82 R C 2.590 178.886 176.300 -0.007 0.000 1.134 82 R CA 1.436 57.538 56.100 0.003 0.000 0.952 82 R CB -0.345 29.955 30.300 0.001 0.000 0.850 82 R HN 0.329 nan 8.270 nan 0.000 0.433 83 M N -0.061 119.532 119.600 -0.011 0.000 2.229 83 M HA -0.017 4.505 4.480 0.070 0.000 0.264 83 M C 2.017 178.301 176.300 -0.026 0.000 1.063 83 M CA 1.541 56.826 55.300 -0.024 0.000 1.114 83 M CB -0.253 32.327 32.600 -0.034 0.000 1.387 83 M HN -0.212 nan 8.290 nan 0.000 0.420 84 K N 1.663 122.054 120.400 -0.014 0.000 2.025 84 K HA 0.046 4.408 4.320 0.070 0.000 0.207 84 K C 2.065 178.657 176.600 -0.015 0.000 1.049 84 K CA 2.033 58.312 56.287 -0.014 0.000 0.933 84 K CB -0.744 31.759 32.500 0.004 0.000 0.714 84 K HN 0.396 nan 8.250 nan 0.000 0.438 85 A N 0.659 123.475 122.820 -0.007 0.000 1.908 85 A HA -0.069 4.293 4.320 0.070 0.000 0.218 85 A C 2.405 179.980 177.584 -0.014 0.000 1.181 85 A CA 2.188 54.220 52.037 -0.007 0.000 0.627 85 A CB -1.154 17.845 19.000 -0.002 0.000 0.818 85 A HN 0.457 nan 8.150 nan 0.000 0.445 86 A N -0.696 122.113 122.820 -0.019 0.000 1.902 86 A HA 0.006 4.368 4.320 0.070 0.000 0.217 86 A C 2.220 179.784 177.584 -0.032 0.000 1.181 86 A CA 1.797 53.819 52.037 -0.024 0.000 0.623 86 A CB -0.869 18.115 19.000 -0.026 0.000 0.818 86 A HN 0.403 nan 8.150 nan 0.000 0.443 87 V N 0.184 120.072 119.914 -0.042 0.000 2.427 87 V HA -0.167 3.995 4.120 0.070 0.000 0.248 87 V C 2.468 178.533 176.094 -0.048 0.000 1.051 87 V CA 1.906 64.171 62.300 -0.059 0.000 1.048 87 V CB -0.657 31.115 31.823 -0.086 0.000 0.666 87 V HN 0.487 nan 8.190 nan 0.000 0.456 88 E N 0.166 120.347 120.200 -0.033 0.000 2.153 88 E HA -0.134 4.258 4.350 0.070 0.000 0.194 88 E C 2.463 179.053 176.600 -0.017 0.000 0.988 88 E CA 1.327 57.715 56.400 -0.021 0.000 0.811 88 E CB -0.221 29.472 29.700 -0.011 0.000 0.746 88 E HN 0.549 nan 8.360 nan 0.000 0.466 89 S N 0.522 116.211 115.700 -0.018 0.000 2.387 89 S HA -0.047 4.465 4.470 0.070 0.000 0.226 89 S C 2.003 176.593 174.600 -0.017 0.000 1.026 89 S CA 0.913 59.104 58.200 -0.014 0.000 0.972 89 S CB 0.031 63.223 63.200 -0.014 0.000 0.814 89 S HN 0.384 nan 8.310 nan 0.000 0.477 90 A N 0.563 123.369 122.820 -0.023 0.000 1.898 90 A HA 0.013 4.375 4.320 0.070 0.000 0.214 90 A C 1.382 178.952 177.584 -0.023 0.000 1.183 90 A CA 1.092 53.115 52.037 -0.025 0.000 0.622 90 A CB -0.452 18.528 19.000 -0.033 0.000 0.824 90 A HN 0.755 nan 8.150 nan 0.000 0.444 91 c N -2.978 115.605 118.600 -0.029 0.000 3.287 91 c HA 0.596 5.208 4.570 0.070 0.000 0.260 91 c C -3.215 170.866 174.090 -0.015 0.000 1.133 91 c CA -2.857 53.459 56.329 -0.021 0.000 1.402 91 c CB -0.010 42.482 42.510 -0.030 0.000 1.832 91 c HN 0.165 nan 8.230 nan 0.000 0.509 92 P HA 0.150 nan 4.420 nan 0.000 0.263 92 P C 0.248 177.556 177.300 0.014 0.000 1.175 92 P CA 0.853 63.955 63.100 0.002 0.000 0.761 92 P CB 0.310 32.013 31.700 0.004 0.000 0.794 93 R N 0.640 121.151 120.500 0.019 0.000 3.301 93 R HA -0.175 4.207 4.340 0.070 0.000 0.249 93 R C 0.693 177.028 176.300 0.058 0.000 0.964 93 R CA 1.473 57.595 56.100 0.036 0.000 0.653 93 R CB -2.834 27.488 30.300 0.036 0.000 1.043 93 R HN 0.521 nan 8.270 nan 0.000 0.454 94 T N -2.687 111.899 114.554 0.054 0.000 3.174 94 T HA 0.205 4.597 4.350 0.070 0.000 0.252 94 T C 0.431 175.228 174.700 0.161 0.000 0.984 94 T CA 0.446 62.612 62.100 0.110 0.000 1.113 94 T CB 0.667 69.575 68.868 0.067 0.000 1.088 94 T HN 0.026 nan 8.240 nan 0.000 0.442 95 V N 4.238 124.134 119.914 -0.030 0.000 2.432 95 V HA 0.487 4.649 4.120 0.070 0.000 0.275 95 V C 0.444 176.543 176.094 0.009 0.000 1.043 95 V CA -1.009 61.205 62.300 -0.143 0.000 0.925 95 V CB 1.097 32.659 31.823 -0.434 0.000 0.985 95 V HN 0.590 nan 8.190 nan 0.000 0.466 96 S N 3.268 119.034 115.700 0.109 0.000 2.603 96 S HA 0.101 4.613 4.470 0.070 0.000 0.268 96 S C 1.184 175.812 174.600 0.046 0.000 1.317 96 S CA -0.469 57.780 58.200 0.082 0.000 1.012 96 S CB 0.983 64.240 63.200 0.095 0.000 0.926 96 S HN 0.717 nan 8.310 nan 0.000 0.539 97 c N 1.208 119.835 118.600 0.046 0.000 2.440 97 c HA 0.040 4.652 4.570 0.070 0.000 0.278 97 c C 3.165 177.289 174.090 0.056 0.000 1.295 97 c CA 0.939 57.295 56.329 0.045 0.000 1.738 97 c CB -2.068 40.476 42.510 0.056 0.000 1.987 97 c HN 1.012 nan 8.230 nan 0.000 0.492 98 A N 0.845 123.705 122.820 0.065 0.000 1.883 98 A HA -0.236 4.125 4.320 0.070 0.000 0.217 98 A C 1.800 179.428 177.584 0.074 0.000 1.186 98 A CA 2.345 54.429 52.037 0.079 0.000 0.624 98 A CB -0.626 18.412 19.000 0.063 0.000 0.822 98 A HN 0.519 nan 8.150 nan 0.000 0.444 99 D N -0.776 119.663 120.400 0.065 0.000 2.144 99 D HA -0.078 4.603 4.640 0.070 0.000 0.200 99 D C 1.842 178.151 176.300 0.014 0.000 0.978 99 D CA 0.924 54.966 54.000 0.070 0.000 0.833 99 D CB -0.344 40.569 40.800 0.189 0.000 0.961 99 D HN 0.296 nan 8.370 nan 0.000 0.470 100 L N 0.539 121.759 121.223 -0.004 0.000 2.012 100 L HA -0.144 4.237 4.340 0.070 0.000 0.210 100 L C 2.094 178.935 176.870 -0.048 0.000 1.073 100 L CA 1.329 56.143 54.840 -0.043 0.000 0.748 100 L CB -0.645 41.393 42.059 -0.035 0.000 0.891 100 L HN 0.044 nan 8.230 nan 0.000 0.431 101 L N -1.279 119.938 121.223 -0.010 0.000 2.191 101 L HA -0.155 4.227 4.340 0.070 0.000 0.212 101 L C 2.241 179.030 176.870 -0.135 0.000 1.103 101 L CA 2.188 57.024 54.840 -0.007 0.000 0.769 101 L CB -0.969 41.148 42.059 0.096 0.000 0.908 101 L HN 0.330 nan 8.230 nan 0.000 0.438 102 T N -0.291 114.152 114.554 -0.185 0.000 2.770 102 T HA -0.084 4.307 4.350 0.070 0.000 0.263 102 T C 1.951 176.435 174.700 -0.361 0.000 1.039 102 T CA 1.883 63.702 62.100 -0.468 0.000 1.142 102 T CB -0.221 68.538 68.868 -0.182 0.000 0.868 102 T HN 0.319 nan 8.240 nan 0.000 0.435 103 I N 1.479 121.920 120.570 -0.215 0.000 2.252 103 I HA -0.130 4.081 4.170 0.070 0.000 0.245 103 I C 2.934 178.921 176.117 -0.217 0.000 1.102 103 I CA 0.991 62.162 61.300 -0.215 0.000 1.385 103 I CB -0.503 37.411 38.000 -0.143 0.000 1.064 103 I HN 0.175 nan 8.210 nan 0.000 0.414 104 A N 0.891 123.611 122.820 -0.167 0.000 1.933 104 A HA -0.147 4.215 4.320 0.070 0.000 0.218 104 A C 2.547 180.050 177.584 -0.134 0.000 1.175 104 A CA 1.846 53.805 52.037 -0.129 0.000 0.628 104 A CB -0.707 18.242 19.000 -0.086 0.000 0.814 104 A HN 0.437 nan 8.150 nan 0.000 0.444 105 A N -1.018 121.697 122.820 -0.175 0.000 1.873 105 A HA -0.191 4.171 4.320 0.070 0.000 0.215 105 A C 2.219 179.727 177.584 -0.128 0.000 1.186 105 A CA 1.733 53.703 52.037 -0.113 0.000 0.616 105 A CB -0.525 18.371 19.000 -0.173 0.000 0.823 105 A HN 0.539 nan 8.150 nan 0.000 0.442 106 Q N -0.640 118.988 119.800 -0.287 0.000 2.050 106 Q HA -0.219 4.163 4.340 0.070 0.000 0.202 106 Q C 2.051 177.805 176.000 -0.410 0.000 0.980 106 Q CA 1.817 57.305 55.803 -0.525 0.000 0.840 106 Q CB -0.340 27.817 28.738 -0.967 0.000 0.898 106 Q HN 0.641 nan 8.270 nan 0.000 0.424 107 Q N 0.048 119.666 119.800 -0.303 0.000 2.124 107 Q HA -0.072 4.310 4.340 0.070 0.000 0.202 107 Q C 2.226 178.145 176.000 -0.134 0.000 0.977 107 Q CA 1.455 57.132 55.803 -0.210 0.000 0.850 107 Q CB -0.271 28.370 28.738 -0.161 0.000 0.901 107 Q HN 0.310 nan 8.270 nan 0.000 0.429 108 S N 0.313 115.957 115.700 -0.092 0.000 2.368 108 S HA -0.096 4.416 4.470 0.070 0.000 0.225 108 S C 2.189 176.789 174.600 0.001 0.000 1.030 108 S CA 1.104 59.300 58.200 -0.007 0.000 0.999 108 S CB -0.192 63.032 63.200 0.041 0.000 0.844 108 S HN 0.142 nan 8.310 nan 0.000 0.459 109 V N 1.684 121.535 119.914 -0.105 0.000 2.295 109 V HA -0.176 3.986 4.120 0.070 0.000 0.246 109 V C 2.534 178.417 176.094 -0.353 0.000 1.049 109 V CA 2.114 64.191 62.300 -0.372 0.000 1.024 109 V CB -1.316 30.223 31.823 -0.473 0.000 0.648 109 V HN 0.504 nan 8.190 nan 0.000 0.447 110 T N 0.498 114.913 114.554 -0.232 0.000 2.708 110 T HA -0.141 4.251 4.350 0.070 0.000 0.266 110 T C 1.879 176.521 174.700 -0.097 0.000 1.037 110 T CA 1.512 63.510 62.100 -0.169 0.000 1.146 110 T CB -0.342 68.434 68.868 -0.154 0.000 0.865 110 T HN 0.289 nan 8.240 nan 0.000 0.435 111 L N 0.664 121.846 121.223 -0.068 0.000 2.265 111 L HA -0.014 4.368 4.340 0.070 0.000 0.215 111 L C 2.577 179.463 176.870 0.026 0.000 1.117 111 L CA 0.799 55.629 54.840 -0.017 0.000 0.782 111 L CB -0.462 41.591 42.059 -0.010 0.000 0.914 111 L HN 0.233 nan 8.230 nan 0.000 0.441 112 A N -0.726 122.118 122.820 0.040 0.000 2.278 112 A HA 0.374 4.736 4.320 0.070 0.000 0.212 112 A C 1.620 179.263 177.584 0.098 0.000 1.213 112 A CA 0.659 52.766 52.037 0.118 0.000 0.840 112 A CB -0.250 18.896 19.000 0.243 0.000 0.866 112 A HN 0.495 nan 8.150 nan 0.000 0.489 113 G N -2.095 106.732 108.800 0.045 0.000 2.163 113 G HA2 -0.025 3.977 3.960 0.070 0.000 0.213 113 G HA3 -0.025 3.977 3.960 0.070 0.000 0.213 113 G C 0.727 175.675 174.900 0.081 0.000 0.991 113 G CA 0.176 45.326 45.100 0.084 0.000 0.653 113 G HN 1.268 nan 8.290 nan 0.000 0.518 114 G N 0.209 108.931 108.800 -0.131 0.000 2.535 114 G HA2 0.718 4.720 3.960 0.070 0.000 0.282 114 G HA3 0.718 4.720 3.960 0.070 0.000 0.282 114 G C -1.587 172.961 174.900 -0.586 0.000 1.350 114 G CA -0.416 44.370 45.100 -0.523 0.000 1.039 114 G HN 0.293 nan 8.290 nan 0.000 0.509 115 P HA 0.189 nan 4.420 nan 0.000 0.272 115 P C -0.577 176.733 177.300 0.016 0.000 1.240 115 P CA -0.017 62.842 63.100 -0.401 0.000 0.791 115 P CB 1.454 32.851 31.700 -0.505 0.000 0.978 116 S N 1.326 117.105 115.700 0.132 0.000 2.502 116 S HA 0.753 5.265 4.470 0.070 0.000 0.304 116 S C -1.437 173.351 174.600 0.313 0.000 1.097 116 S CA -0.595 57.695 58.200 0.151 0.000 1.045 116 S CB 0.091 63.307 63.200 0.027 0.000 1.019 116 S HN 0.628 nan 8.310 nan 0.000 0.481 117 W N 3.314 124.559 121.300 -0.092 0.000 3.005 117 W HA 0.621 5.329 4.660 0.079 0.000 0.343 117 W C -1.755 174.731 176.519 -0.055 0.000 1.243 117 W CA -1.115 56.190 57.345 -0.066 0.000 1.186 117 W CB 0.604 30.022 29.460 -0.071 0.000 1.453 117 W HN 0.498 nan 8.180 nan 0.000 0.575 118 R N 2.576 123.065 120.500 -0.020 0.000 2.207 118 R HA 0.455 4.837 4.340 0.070 0.000 0.334 118 R C 0.024 176.283 176.300 -0.069 0.000 1.013 118 R CA -0.820 55.201 56.100 -0.131 0.000 0.858 118 R CB 1.438 31.728 30.300 -0.017 0.000 1.094 118 R HN 0.527 nan 8.270 nan 0.000 0.457 119 V N 1.488 121.264 119.914 -0.229 0.000 2.775 119 V HA 0.351 4.513 4.120 0.070 0.000 0.299 119 V C -2.240 173.867 176.094 0.021 0.000 1.062 119 V CA -2.296 59.977 62.300 -0.044 0.000 1.063 119 V CB 0.681 32.421 31.823 -0.138 0.000 0.994 119 V HN 0.542 nan 8.190 nan 0.000 0.483 120 P HA 0.429 nan 4.420 nan 0.000 0.269 120 P C -0.684 176.617 177.300 0.000 0.000 1.209 120 P CA 0.135 63.255 63.100 0.034 0.000 0.776 120 P CB 0.532 32.254 31.700 0.037 0.000 0.876 121 L N 0.970 122.171 121.223 -0.038 0.000 2.303 121 L HA 0.772 5.154 4.340 0.070 0.000 0.256 121 L C 1.049 177.667 176.870 -0.419 0.000 1.034 121 L CA -0.569 54.201 54.840 -0.116 0.000 0.832 121 L CB 1.939 44.002 42.059 0.006 0.000 1.403 121 L HN 0.615 nan 8.230 nan 0.000 0.419 122 G N 0.190 108.544 108.800 -0.743 0.000 2.234 122 G HA2 -0.127 3.874 3.960 0.070 0.000 0.153 122 G HA3 -0.127 3.874 3.960 0.070 0.000 0.153 122 G C -0.010 174.496 174.900 -0.657 0.000 1.013 122 G CA -0.687 43.570 45.100 -1.405 0.000 0.712 122 G HN 0.439 nan 8.290 nan 0.000 0.491 123 R N 0.250 120.556 120.500 -0.324 0.000 2.582 123 R HA 0.719 5.101 4.340 0.070 0.000 0.271 123 R C 0.589 176.836 176.300 -0.088 0.000 1.078 123 R CA -0.019 55.992 56.100 -0.149 0.000 1.127 123 R CB 0.726 30.994 30.300 -0.054 0.000 1.038 123 R HN 0.257 nan 8.270 nan 0.000 0.500 124 R N 0.273 120.747 120.500 -0.044 0.000 2.923 124 R HA 0.284 4.666 4.340 0.070 0.000 0.252 124 R C -0.947 175.366 176.300 0.022 0.000 1.130 124 R CA -0.971 55.130 56.100 0.002 0.000 1.043 124 R CB 1.151 31.454 30.300 0.005 0.000 1.205 124 R HN 0.506 nan 8.270 nan 0.000 0.495 125 D N 0.766 121.188 120.400 0.036 0.000 2.210 125 D HA 0.114 4.796 4.640 0.070 0.000 0.249 125 D C -0.016 176.308 176.300 0.040 0.000 1.078 125 D CA -0.106 53.919 54.000 0.042 0.000 0.875 125 D CB 1.610 42.438 40.800 0.047 0.000 1.175 125 D HN 0.483 nan 8.370 nan 0.000 0.440 126 S N 1.408 117.136 115.700 0.047 0.000 2.600 126 S HA 0.107 4.619 4.470 0.070 0.000 0.265 126 S C 1.020 175.620 174.600 -0.001 0.000 1.325 126 S CA -0.635 57.594 58.200 0.049 0.000 1.002 126 S CB 0.837 64.107 63.200 0.117 0.000 0.921 126 S HN 0.352 nan 8.310 nan 0.000 0.554 127 L N 0.891 122.098 121.223 -0.027 0.000 2.592 127 L HA 0.262 4.644 4.340 0.070 0.000 0.227 127 L C 0.883 177.631 176.870 -0.203 0.000 1.127 127 L CA 0.697 55.508 54.840 -0.048 0.000 0.884 127 L CB -1.767 40.288 42.059 -0.006 0.000 1.065 127 L HN 0.958 nan 8.230 nan 0.000 0.457 128 Q N -1.664 117.848 119.800 -0.480 0.000 2.685 128 Q HA 0.720 5.102 4.340 0.070 0.000 0.301 128 Q C -1.422 173.776 176.000 -1.338 0.000 0.924 128 Q CA -0.856 54.184 55.803 -1.273 0.000 0.755 128 Q CB 2.077 30.076 28.738 -1.232 0.000 1.470 128 Q HN -0.091 nan 8.270 nan 0.000 0.434 129 A N 0.535 122.345 122.820 -1.683 0.000 2.320 129 A HA 0.800 5.162 4.320 0.070 0.000 0.334 129 A C -1.335 175.650 177.584 -0.999 0.000 1.147 129 A CA -0.684 50.810 52.037 -0.906 0.000 0.820 129 A CB 0.520 19.317 19.000 -0.338 0.000 1.218 129 A HN 0.530 nan 8.150 nan 0.000 0.482 130 F N 2.366 122.239 119.950 -0.129 0.000 2.453 130 F HA 0.270 4.837 4.527 0.067 0.000 0.358 130 F C 0.850 176.635 175.800 -0.026 0.000 1.129 130 F CA -0.511 57.445 58.000 -0.073 0.000 1.200 130 F CB 1.025 39.981 39.000 -0.074 0.000 1.431 130 F HN 0.513 nan 8.300 nan 0.000 0.503 131 L N 1.019 122.298 121.223 0.094 0.000 2.017 131 L HA -0.132 4.250 4.340 0.070 0.000 0.208 131 L C 1.714 178.642 176.870 0.096 0.000 1.073 131 L CA 2.172 57.064 54.840 0.087 0.000 0.745 131 L CB -0.425 41.677 42.059 0.071 0.000 0.894 131 L HN 0.338 nan 8.230 nan 0.000 0.432 132 D N -0.850 119.609 120.400 0.099 0.000 2.144 132 D HA -0.188 4.494 4.640 0.070 0.000 0.199 132 D C 2.101 178.455 176.300 0.091 0.000 0.984 132 D CA 1.299 55.353 54.000 0.090 0.000 0.834 132 D CB -0.167 40.683 40.800 0.083 0.000 0.955 132 D HN 0.297 nan 8.370 nan 0.000 0.465 133 L N 0.363 121.650 121.223 0.106 0.000 2.056 133 L HA 0.025 4.407 4.340 0.070 0.000 0.207 133 L C 2.038 178.939 176.870 0.052 0.000 1.078 133 L CA 1.519 56.400 54.840 0.067 0.000 0.749 133 L CB -0.793 41.290 42.059 0.040 0.000 0.901 133 L HN -0.008 nan 8.230 nan 0.000 0.433 134 A N -0.484 122.373 122.820 0.063 0.000 1.902 134 A HA -0.222 4.140 4.320 0.070 0.000 0.217 134 A C 2.039 179.639 177.584 0.026 0.000 1.181 134 A CA 1.838 53.885 52.037 0.016 0.000 0.623 134 A CB -0.790 18.217 19.000 0.012 0.000 0.818 134 A HN 0.580 nan 8.150 nan 0.000 0.443 135 N N -0.083 118.662 118.700 0.074 0.000 2.443 135 N HA -0.036 4.746 4.740 0.070 0.000 0.184 135 N C 1.447 177.042 175.510 0.142 0.000 1.037 135 N CA 1.247 54.371 53.050 0.123 0.000 0.896 135 N CB -0.200 38.365 38.487 0.130 0.000 0.959 135 N HN 0.545 nan 8.380 nan 0.000 0.442 136 A N -0.220 122.668 122.820 0.113 0.000 2.055 136 A HA 0.167 4.529 4.320 0.070 0.000 0.205 136 A C 1.830 179.500 177.584 0.143 0.000 1.235 136 A CA 0.200 52.317 52.037 0.134 0.000 0.822 136 A CB 0.150 19.209 19.000 0.100 0.000 0.903 136 A HN 0.076 nan 8.150 nan 0.000 0.473 137 N N -0.017 118.740 118.700 0.096 0.000 2.395 137 N HA 0.142 4.924 4.740 0.070 0.000 0.175 137 N C 0.202 175.817 175.510 0.174 0.000 1.029 137 N CA 0.328 53.446 53.050 0.114 0.000 0.897 137 N CB -0.163 38.348 38.487 0.040 0.000 0.991 137 N HN 0.384 nan 8.380 nan 0.000 0.441 138 L N 3.169 124.413 121.223 0.035 0.000 2.360 138 L HA 0.233 4.615 4.340 0.070 0.000 0.276 138 L C -1.883 174.941 176.870 -0.078 0.000 1.121 138 L CA -1.484 53.290 54.840 -0.111 0.000 0.845 138 L CB 0.396 42.235 42.059 -0.365 0.000 1.143 138 L HN -0.020 nan 8.230 nan 0.000 0.452 139 P HA 0.197 nan 4.420 nan 0.000 0.275 139 P C -0.880 176.032 177.300 -0.647 0.000 1.227 139 P CA -0.383 62.556 63.100 -0.268 0.000 0.781 139 P CB 1.428 33.222 31.700 0.157 0.000 0.906 140 A N 4.706 126.631 122.820 -1.492 0.000 2.306 140 A HA 0.545 4.907 4.320 0.070 0.000 0.330 140 A C -1.404 175.666 177.584 -0.858 0.000 1.146 140 A CA -1.670 49.659 52.037 -1.181 0.000 0.827 140 A CB 0.306 18.314 19.000 -1.654 0.000 1.178 140 A HN 0.390 nan 8.150 nan 0.000 0.490 141 P HA -0.113 nan 4.420 nan 0.000 0.222 141 P C 0.712 178.034 177.300 0.038 0.000 1.147 141 P CA 1.201 64.241 63.100 -0.101 0.000 0.790 141 P CB -0.114 31.608 31.700 0.037 0.000 0.780 142 F N -2.900 117.167 119.950 0.196 0.000 2.765 142 F HA 0.356 4.925 4.527 0.070 0.000 0.302 142 F C 0.849 176.889 175.800 0.400 0.000 1.111 142 F CA -1.782 56.385 58.000 0.279 0.000 1.359 142 F CB -1.606 37.541 39.000 0.246 0.000 1.097 142 F HN -0.311 nan 8.300 nan 0.000 0.577 143 F N 2.397 122.387 119.950 0.066 0.000 2.506 143 F HA 0.173 4.741 4.527 0.070 0.000 0.351 143 F C 1.580 177.482 175.800 0.169 0.000 1.136 143 F CA -0.528 57.555 58.000 0.138 0.000 1.298 143 F CB 0.826 39.865 39.000 0.065 0.000 1.145 143 F HN 0.055 nan 8.300 nan 0.000 0.593 144 T N 0.782 115.507 114.554 0.285 0.000 2.816 144 T HA 0.184 4.576 4.350 0.070 0.000 0.282 144 T C 1.161 175.960 174.700 0.165 0.000 0.993 144 T CA -0.916 61.303 62.100 0.197 0.000 0.994 144 T CB 1.251 70.192 68.868 0.122 0.000 1.025 144 T HN 0.667 nan 8.240 nan 0.000 0.529 145 L N 0.943 122.242 121.223 0.127 0.000 2.012 145 L HA -0.013 4.369 4.340 0.070 0.000 0.210 145 L C -0.598 176.316 176.870 0.074 0.000 1.073 145 L CA 1.750 56.647 54.840 0.095 0.000 0.748 145 L CB -1.212 40.887 42.059 0.067 0.000 0.891 145 L HN 0.571 nan 8.230 nan 0.000 0.431 146 P HA -0.203 nan 4.420 nan 0.000 0.215 146 P C 1.325 178.643 177.300 0.030 0.000 1.153 146 P CA 1.430 64.551 63.100 0.035 0.000 0.853 146 P CB 0.020 31.732 31.700 0.020 0.000 0.788 147 Q N -0.966 118.835 119.800 0.001 0.000 2.119 147 Q HA -0.095 4.287 4.340 0.070 0.000 0.201 147 Q C 2.166 178.229 176.000 0.106 0.000 0.972 147 Q CA 1.050 56.792 55.803 -0.101 0.000 0.847 147 Q CB -0.649 27.842 28.738 -0.411 0.000 0.903 147 Q HN 0.283 nan 8.270 nan 0.000 0.433 148 L N 0.560 121.919 121.223 0.227 0.000 2.056 148 L HA -0.197 4.185 4.340 0.070 0.000 0.207 148 L C 2.218 179.222 176.870 0.224 0.000 1.078 148 L CA 1.249 56.274 54.840 0.308 0.000 0.749 148 L CB -0.285 41.877 42.059 0.172 0.000 0.901 148 L HN 0.141 nan 8.230 nan 0.000 0.433 149 K N -0.222 120.250 120.400 0.120 0.000 2.097 149 K HA -0.160 4.202 4.320 0.070 0.000 0.206 149 K C 1.667 178.375 176.600 0.179 0.000 1.049 149 K CA 1.375 57.727 56.287 0.109 0.000 0.933 149 K CB -0.151 32.385 32.500 0.060 0.000 0.717 149 K HN 0.266 nan 8.250 nan 0.000 0.442 150 D N 0.284 120.773 120.400 0.150 0.000 2.117 150 D HA -0.129 4.553 4.640 0.070 0.000 0.198 150 D C 1.953 178.374 176.300 0.202 0.000 0.982 150 D CA 1.013 55.090 54.000 0.129 0.000 0.828 150 D CB -0.380 40.457 40.800 0.061 0.000 0.967 150 D HN -0.008 nan 8.370 nan 0.000 0.464 151 S N -0.594 115.298 115.700 0.319 0.000 2.370 151 S HA -0.173 4.339 4.470 0.070 0.000 0.226 151 S C 1.858 176.720 174.600 0.436 0.000 1.033 151 S CA 0.912 59.373 58.200 0.436 0.000 1.011 151 S CB -0.325 63.276 63.200 0.669 0.000 0.852 151 S HN 0.074 nan 8.310 nan 0.000 0.457 152 F N 1.562 121.670 119.950 0.263 0.000 2.163 152 F HA 0.228 4.797 4.527 0.071 0.000 0.297 152 F C 2.592 178.415 175.800 0.038 0.000 1.094 152 F CA 1.064 59.195 58.000 0.218 0.000 1.290 152 F CB -0.623 38.532 39.000 0.259 0.000 1.017 152 F HN 0.157 nan 8.300 nan 0.000 0.483 153 R N 0.476 121.116 120.500 0.232 0.000 2.120 153 R HA -0.209 4.173 4.340 0.070 0.000 0.234 153 R C 2.022 178.332 176.300 0.017 0.000 1.123 153 R CA 1.470 57.632 56.100 0.103 0.000 0.975 153 R CB -0.479 29.877 30.300 0.094 0.000 0.866 153 R HN 0.240 nan 8.270 nan 0.000 0.446 154 N N 0.196 118.903 118.700 0.012 0.000 2.205 154 N HA -0.146 4.636 4.740 0.070 0.000 0.186 154 N C 1.322 176.747 175.510 -0.143 0.000 1.015 154 N CA 1.744 54.767 53.050 -0.045 0.000 0.862 154 N CB 0.116 38.596 38.487 -0.012 0.000 0.986 154 N HN 0.202 nan 8.380 nan 0.000 0.429 155 V N -4.568 115.189 119.914 -0.262 0.000 3.376 155 V HA 0.593 4.755 4.120 0.070 0.000 0.313 155 V C 1.190 177.137 176.094 -0.246 0.000 1.393 155 V CA 0.273 62.357 62.300 -0.361 0.000 1.125 155 V CB -0.131 31.239 31.823 -0.754 0.000 1.037 155 V HN 0.277 nan 8.190 nan 0.000 0.440 156 G N 1.000 109.716 108.800 -0.140 0.000 2.179 156 G HA2 -0.203 3.799 3.960 0.070 0.000 0.220 156 G HA3 -0.203 3.799 3.960 0.070 0.000 0.220 156 G C 0.012 174.896 174.900 -0.026 0.000 0.990 156 G CA 0.065 45.119 45.100 -0.076 0.000 0.646 156 G HN 0.520 nan 8.290 nan 0.000 0.517 157 L N 2.541 123.761 121.223 -0.005 0.000 2.422 157 L HA 0.290 4.672 4.340 0.070 0.000 0.256 157 L C 1.114 178.087 176.870 0.171 0.000 1.202 157 L CA -0.287 54.619 54.840 0.110 0.000 1.119 157 L CB 0.142 42.321 42.059 0.200 0.000 1.383 157 L HN 0.360 nan 8.230 nan 0.000 0.411 158 N N 1.401 120.162 118.700 0.102 0.000 2.322 158 N HA 0.019 4.801 4.740 0.070 0.000 0.216 158 N C 0.187 175.747 175.510 0.084 0.000 1.144 158 N CA -0.166 52.940 53.050 0.093 0.000 0.830 158 N CB 0.235 38.755 38.487 0.054 0.000 1.034 158 N HN 0.407 nan 8.380 nan 0.000 0.484 159 R N -0.585 119.976 120.500 0.102 0.000 2.589 159 R HA 0.375 4.757 4.340 0.070 0.000 0.293 159 R C 0.577 176.926 176.300 0.082 0.000 0.963 159 R CA -0.607 55.541 56.100 0.079 0.000 0.905 159 R CB 1.377 31.722 30.300 0.075 0.000 1.144 159 R HN -0.021 nan 8.270 nan 0.000 0.459 160 S N 0.544 116.274 115.700 0.051 0.000 2.382 160 S HA -0.184 4.327 4.470 0.070 0.000 0.228 160 S C 1.903 176.536 174.600 0.056 0.000 1.027 160 S CA 1.849 60.068 58.200 0.032 0.000 0.991 160 S CB -0.104 63.101 63.200 0.007 0.000 0.823 160 S HN 0.803 nan 8.310 nan 0.000 0.469 161 S N 2.173 117.923 115.700 0.084 0.000 2.399 161 S HA -0.175 4.337 4.470 0.070 0.000 0.231 161 S C 1.357 176.075 174.600 0.198 0.000 1.022 161 S CA 1.206 59.501 58.200 0.157 0.000 0.983 161 S CB -0.539 62.760 63.200 0.166 0.000 0.803 161 S HN 0.369 nan 8.310 nan 0.000 0.480 162 D N 1.675 122.174 120.400 0.165 0.000 2.092 162 D HA -0.071 4.611 4.640 0.070 0.000 0.193 162 D C 1.953 178.389 176.300 0.227 0.000 0.994 162 D CA 1.246 55.377 54.000 0.218 0.000 0.828 162 D CB -0.569 40.401 40.800 0.283 0.000 0.963 162 D HN 0.377 nan 8.370 nan 0.000 0.450 163 L N 0.987 122.237 121.223 0.045 0.000 1.994 163 L HA -0.159 4.223 4.340 0.070 0.000 0.208 163 L C 2.353 179.187 176.870 -0.059 0.000 1.071 163 L CA 1.469 56.114 54.840 -0.325 0.000 0.745 163 L CB -0.655 41.139 42.059 -0.440 0.000 0.892 163 L HN -0.120 nan 8.230 nan 0.000 0.431 164 V N 0.187 120.161 119.914 0.099 0.000 2.343 164 V HA -0.269 3.892 4.120 0.070 0.000 0.247 164 V C 2.779 179.189 176.094 0.527 0.000 1.051 164 V CA 1.643 64.113 62.300 0.283 0.000 1.036 164 V CB -1.572 30.375 31.823 0.206 0.000 0.654 164 V HN 0.619 nan 8.190 nan 0.000 0.451 165 A N -0.101 123.040 122.820 0.535 0.000 1.855 165 A HA -0.095 4.267 4.320 0.070 0.000 0.215 165 A C 2.204 180.111 177.584 0.539 0.000 1.191 165 A CA 1.614 54.011 52.037 0.600 0.000 0.613 165 A CB -0.570 18.660 19.000 0.383 0.000 0.829 165 A HN 0.477 nan 8.150 nan 0.000 0.442 166 L N -0.114 121.291 121.223 0.304 0.000 2.131 166 L HA -0.141 4.241 4.340 0.070 0.000 0.210 166 L C 2.611 179.500 176.870 0.032 0.000 1.092 166 L CA 1.234 56.190 54.840 0.192 0.000 0.759 166 L CB -0.376 41.767 42.059 0.141 0.000 0.903 166 L HN 0.298 nan 8.230 nan 0.000 0.435 167 S N 0.142 115.817 115.700 -0.041 0.000 2.469 167 S HA -0.104 4.408 4.470 0.070 0.000 0.238 167 S C 1.965 176.129 174.600 -0.726 0.000 0.998 167 S CA 0.960 58.947 58.200 -0.356 0.000 0.957 167 S CB -0.381 62.746 63.200 -0.122 0.000 0.764 167 S HN 0.629 nan 8.310 nan 0.000 0.514 168 G N 1.126 109.730 108.800 -0.326 0.000 2.586 168 G HA2 -0.028 3.974 3.960 0.070 0.000 0.215 168 G HA3 -0.028 3.974 3.960 0.070 0.000 0.215 168 G C 1.262 175.813 174.900 -0.581 0.000 1.128 168 G CA 0.640 45.390 45.100 -0.583 0.000 0.774 168 G HN 0.556 nan 8.290 nan 0.000 0.543 169 G N -0.460 108.147 108.800 -0.321 0.000 2.498 169 G HA2 -0.139 3.863 3.960 0.070 0.000 0.219 169 G HA3 -0.139 3.863 3.960 0.070 0.000 0.219 169 G C 1.114 175.927 174.900 -0.145 0.000 1.119 169 G CA 0.315 45.366 45.100 -0.082 0.000 0.766 169 G HN 0.680 nan 8.290 nan 0.000 0.552 170 H N -0.526 118.171 119.070 -0.622 0.000 2.607 170 H HA 0.136 4.734 4.556 0.070 0.000 0.288 170 H C 1.978 177.125 175.328 -0.300 0.000 1.058 170 H CA 0.200 55.856 56.048 -0.654 0.000 1.178 170 H CB 0.471 29.739 29.762 -0.823 0.000 1.340 170 H HN 0.243 nan 8.280 nan 0.000 0.591 171 T N 0.360 114.759 114.554 -0.259 0.000 3.148 171 T HA 0.051 4.443 4.350 0.070 0.000 0.253 171 T C 0.168 174.916 174.700 0.079 0.000 1.134 171 T CA 0.145 62.121 62.100 -0.207 0.000 1.051 171 T CB -0.045 68.453 68.868 -0.616 0.000 0.959 171 T HN 0.452 nan 8.240 nan 0.000 0.525 172 F N -2.488 117.448 119.950 -0.023 0.000 2.789 172 F HA 0.621 5.189 4.527 0.068 0.000 0.319 172 F C 0.106 175.983 175.800 0.128 0.000 1.168 172 F CA -0.823 57.221 58.000 0.073 0.000 0.934 172 F CB 0.759 39.811 39.000 0.087 0.000 1.375 172 F HN 0.147 nan 8.300 nan 0.000 0.480 173 G N 1.666 110.503 108.800 0.061 0.000 2.710 173 G HA2 0.100 4.101 3.960 0.070 0.000 0.668 173 G HA3 0.100 4.101 3.960 0.070 0.000 0.668 173 G C -2.009 173.012 174.900 0.202 0.000 1.320 173 G CA -0.924 44.166 45.100 -0.015 0.000 0.860 173 G HN 0.758 nan 8.290 nan 0.000 0.538 174 K N -0.073 120.417 120.400 0.150 0.000 2.295 174 K HA 0.687 5.048 4.320 0.070 0.000 0.239 174 K C -0.303 176.294 176.600 -0.005 0.000 0.991 174 K CA -1.022 55.296 56.287 0.052 0.000 0.845 174 K CB 2.216 34.713 32.500 -0.006 0.000 1.197 174 K HN 0.776 nan 8.250 nan 0.000 0.441 175 N N 0.578 119.127 118.700 -0.252 0.000 2.260 175 N HA 0.098 4.880 4.740 0.070 0.000 0.293 175 N C -1.459 173.935 175.510 -0.194 0.000 1.058 175 N CA -0.381 52.473 53.050 -0.326 0.000 0.824 175 N CB 1.532 39.492 38.487 -0.880 0.000 1.551 175 N HN 0.305 nan 8.380 nan 0.000 0.475 176 Q N 1.888 121.628 119.800 -0.100 0.000 2.327 176 Q HA 0.196 4.578 4.340 0.070 0.000 0.254 176 Q C 0.701 176.669 176.000 -0.053 0.000 0.952 176 Q CA -0.549 55.221 55.803 -0.054 0.000 0.884 176 Q CB 1.051 29.785 28.738 -0.007 0.000 1.224 176 Q HN 0.751 nan 8.270 nan 0.000 0.422 177 c N 1.922 120.500 118.600 -0.037 0.000 2.396 177 c HA -0.249 4.363 4.570 0.070 0.000 0.277 177 c C 2.470 176.572 174.090 0.019 0.000 1.231 177 c CA 1.534 57.852 56.329 -0.018 0.000 1.775 177 c CB -1.188 41.325 42.510 0.004 0.000 2.036 177 c HN 0.974 nan 8.230 nan 0.000 0.484 178 R N 2.177 122.700 120.500 0.037 0.000 2.133 178 R HA -0.186 4.196 4.340 0.070 0.000 0.247 178 R C 1.888 178.246 176.300 0.096 0.000 1.151 178 R CA 2.399 58.542 56.100 0.073 0.000 0.971 178 R CB -1.095 29.255 30.300 0.083 0.000 0.866 178 R HN 0.644 nan 8.270 nan 0.000 0.447 179 S N 1.308 117.053 115.700 0.074 0.000 2.481 179 S HA -0.031 4.481 4.470 0.070 0.000 0.231 179 S C 1.843 176.505 174.600 0.103 0.000 0.996 179 S CA 0.804 59.066 58.200 0.103 0.000 0.942 179 S CB -0.426 62.810 63.200 0.061 0.000 0.768 179 S HN 0.678 nan 8.310 nan 0.000 0.520 180 I N -3.799 116.805 120.570 0.057 0.000 4.147 180 I HA 0.360 4.572 4.170 0.070 0.000 0.329 180 I C 1.464 177.615 176.117 0.058 0.000 1.424 180 I CA -0.413 60.911 61.300 0.041 0.000 1.127 180 I CB 0.028 37.998 38.000 -0.050 0.000 1.128 180 I HN -0.018 nan 8.210 nan 0.000 0.417 181 M N 2.543 122.209 119.600 0.111 0.000 2.149 181 M HA -0.165 4.357 4.480 0.070 0.000 0.261 181 M C 1.979 178.405 176.300 0.211 0.000 1.064 181 M CA 1.955 57.366 55.300 0.186 0.000 1.102 181 M CB -1.107 31.604 32.600 0.185 0.000 1.369 181 M HN 0.572 nan 8.290 nan 0.000 0.408 182 D N -0.047 120.470 120.400 0.195 0.000 2.144 182 D HA -0.191 4.491 4.640 0.070 0.000 0.200 182 D C 1.861 178.324 176.300 0.272 0.000 0.978 182 D CA 1.141 55.282 54.000 0.235 0.000 0.833 182 D CB -0.653 40.291 40.800 0.239 0.000 0.961 182 D HN 0.385 nan 8.370 nan 0.000 0.470 183 R N -0.558 120.055 120.500 0.188 0.000 2.148 183 R HA 0.025 4.407 4.340 0.070 0.000 0.227 183 R C 1.998 178.224 176.300 -0.123 0.000 1.103 183 R CA 0.430 56.526 56.100 -0.007 0.000 0.983 183 R CB -0.085 30.141 30.300 -0.124 0.000 0.874 183 R HN 0.192 nan 8.270 nan 0.000 0.451 184 L N -1.612 119.500 121.223 -0.185 0.000 2.249 184 L HA 0.000 4.382 4.340 0.070 0.000 0.207 184 L C 1.083 177.539 176.870 -0.689 0.000 1.090 184 L CA 1.606 56.133 54.840 -0.522 0.000 0.802 184 L CB -0.024 41.569 42.059 -0.776 0.000 0.947 184 L HN 0.109 nan 8.230 nan 0.000 0.453 185 Y N -3.303 117.021 120.300 0.040 0.000 2.494 185 Y HA 0.310 4.902 4.550 0.069 0.000 0.271 185 Y C 0.645 176.582 175.900 0.062 0.000 1.113 185 Y CA -0.612 57.512 58.100 0.040 0.000 1.240 185 Y CB 0.517 38.992 38.460 0.026 0.000 1.268 185 Y HN 0.069 nan 8.280 nan 0.000 0.510 186 N N 0.245 119.081 118.700 0.225 0.000 2.824 186 N HA 0.077 4.859 4.740 0.070 0.000 0.224 186 N C -1.882 173.742 175.510 0.190 0.000 1.418 186 N CA -0.312 52.842 53.050 0.174 0.000 0.743 186 N CB -0.190 38.376 38.487 0.130 0.000 1.395 186 N HN 0.028 nan 8.380 nan 0.000 0.548 187 F N 2.574 122.551 119.950 0.045 0.000 2.438 187 F HA 0.332 4.901 4.527 0.069 0.000 0.356 187 F C 0.957 176.781 175.800 0.041 0.000 1.099 187 F CA 0.335 58.361 58.000 0.043 0.000 1.185 187 F CB 0.552 39.573 39.000 0.035 0.000 1.115 187 F HN 0.478 nan 8.300 nan 0.000 0.526 188 S N 4.925 120.289 115.700 -0.561 0.000 3.641 188 S HA -0.285 4.227 4.470 0.070 0.000 0.346 188 S C 0.304 174.804 174.600 -0.167 0.000 1.074 188 S CA 0.831 58.773 58.200 -0.430 0.000 1.026 188 S CB -1.750 61.143 63.200 -0.512 0.000 0.908 188 S HN 0.918 nan 8.310 nan 0.000 0.479 189 N N -1.960 116.684 118.700 -0.093 0.000 2.741 189 N HA -0.217 4.565 4.740 0.070 0.000 0.250 189 N C 0.813 176.317 175.510 -0.010 0.000 1.115 189 N CA 1.631 54.658 53.050 -0.038 0.000 0.724 189 N CB -2.009 36.449 38.487 -0.049 0.000 1.090 189 N HN 0.985 nan 8.380 nan 0.000 0.558 190 T N -4.375 110.186 114.554 0.013 0.000 3.065 190 T HA 0.357 4.748 4.350 0.070 0.000 0.252 190 T C 1.539 176.272 174.700 0.054 0.000 1.099 190 T CA 1.263 63.386 62.100 0.038 0.000 1.063 190 T CB 0.510 69.419 68.868 0.067 0.000 0.948 190 T HN 0.675 nan 8.240 nan 0.000 0.506 191 G N 1.162 110.000 108.800 0.064 0.000 2.189 191 G HA2 -0.214 3.788 3.960 0.070 0.000 0.267 191 G HA3 -0.214 3.788 3.960 0.070 0.000 0.267 191 G C -0.096 174.856 174.900 0.088 0.000 0.975 191 G CA 0.564 45.706 45.100 0.071 0.000 0.644 191 G HN 0.647 nan 8.290 nan 0.000 0.537 192 L N 1.174 122.456 121.223 0.099 0.000 2.323 192 L HA 0.587 4.968 4.340 0.070 0.000 0.265 192 L C -1.855 175.084 176.870 0.115 0.000 1.012 192 L CA -2.656 52.240 54.840 0.093 0.000 0.820 192 L CB 2.300 44.405 42.059 0.077 0.000 1.334 192 L HN -0.118 nan 8.230 nan 0.000 0.427 193 P HA -0.012 nan 4.420 nan 0.000 0.272 193 P C -1.060 176.231 177.300 -0.015 0.000 1.240 193 P CA -0.328 62.773 63.100 0.002 0.000 0.791 193 P CB 0.637 32.287 31.700 -0.084 0.000 0.978 194 D N 1.926 122.217 120.400 -0.183 0.000 2.412 194 D HA -0.002 4.680 4.640 0.070 0.000 0.257 194 D C -1.030 175.134 176.300 -0.226 0.000 1.217 194 D CA -1.740 51.978 54.000 -0.470 0.000 0.897 194 D CB 0.321 40.578 40.800 -0.904 0.000 1.132 194 D HN 0.199 nan 8.370 nan 0.000 0.493 195 P HA -0.112 nan 4.420 nan 0.000 0.225 195 P C 0.815 178.081 177.300 -0.056 0.000 1.148 195 P CA 0.906 63.976 63.100 -0.049 0.000 0.779 195 P CB -0.068 31.636 31.700 0.007 0.000 0.780 196 T N -3.408 111.088 114.554 -0.097 0.000 3.169 196 T HA 0.195 4.587 4.350 0.070 0.000 0.250 196 T C 0.501 175.169 174.700 -0.054 0.000 1.111 196 T CA -0.362 61.706 62.100 -0.052 0.000 1.010 196 T CB -0.536 68.309 68.868 -0.038 0.000 0.984 196 T HN -0.092 nan 8.240 nan 0.000 0.537 197 L N 2.871 124.044 121.223 -0.083 0.000 2.282 197 L HA 0.443 4.825 4.340 0.070 0.000 0.288 197 L C -0.073 176.789 176.870 -0.014 0.000 1.033 197 L CA -0.909 53.900 54.840 -0.052 0.000 0.807 197 L CB 1.117 43.109 42.059 -0.111 0.000 1.209 197 L HN 0.144 nan 8.230 nan 0.000 0.423 198 N N 2.466 121.187 118.700 0.035 0.000 2.365 198 N HA -0.128 4.653 4.740 0.070 0.000 0.265 198 N C 1.008 176.541 175.510 0.039 0.000 1.288 198 N CA 0.902 53.975 53.050 0.038 0.000 0.869 198 N CB 1.041 39.556 38.487 0.047 0.000 1.071 198 N HN 0.905 nan 8.380 nan 0.000 0.480 199 T N 1.031 115.590 114.554 0.010 0.000 2.737 199 T HA -0.180 4.212 4.350 0.070 0.000 0.269 199 T C 1.703 176.409 174.700 0.010 0.000 1.040 199 T CA 1.958 64.057 62.100 -0.003 0.000 1.142 199 T CB -0.481 68.383 68.868 -0.005 0.000 0.861 199 T HN 0.517 nan 8.240 nan 0.000 0.456 200 T N 0.631 115.203 114.554 0.031 0.000 2.737 200 T HA -0.037 4.355 4.350 0.070 0.000 0.265 200 T C 1.526 176.282 174.700 0.094 0.000 1.038 200 T CA 1.244 63.370 62.100 0.042 0.000 1.144 200 T CB -0.605 68.282 68.868 0.033 0.000 0.866 200 T HN 0.444 nan 8.240 nan 0.000 0.434 201 Y N 1.871 122.137 120.300 -0.056 0.000 2.274 201 Y HA -0.023 4.569 4.550 0.069 0.000 0.290 201 Y C 2.091 177.947 175.900 -0.073 0.000 1.145 201 Y CA 0.162 58.224 58.100 -0.063 0.000 1.203 201 Y CB -0.809 37.608 38.460 -0.072 0.000 0.984 201 Y HN 0.116 nan 8.280 nan 0.000 0.533 202 L N 0.403 121.589 121.223 -0.062 0.000 2.079 202 L HA -0.252 4.130 4.340 0.070 0.000 0.210 202 L C 2.093 178.865 176.870 -0.163 0.000 1.081 202 L CA 1.929 56.664 54.840 -0.174 0.000 0.752 202 L CB -0.762 41.223 42.059 -0.123 0.000 0.896 202 L HN 0.173 nan 8.230 nan 0.000 0.433 203 Q N -0.770 118.981 119.800 -0.081 0.000 2.046 203 Q HA -0.133 4.249 4.340 0.070 0.000 0.200 203 Q C 2.224 178.189 176.000 -0.060 0.000 0.975 203 Q CA 2.164 57.934 55.803 -0.054 0.000 0.836 203 Q CB -0.995 27.733 28.738 -0.016 0.000 0.896 203 Q HN 0.543 nan 8.270 nan 0.000 0.428 204 T N 2.235 116.759 114.554 -0.050 0.000 2.684 204 T HA -0.089 4.302 4.350 0.070 0.000 0.267 204 T C 2.091 176.719 174.700 -0.120 0.000 1.036 204 T CA 0.999 63.074 62.100 -0.042 0.000 1.148 204 T CB -0.286 68.611 68.868 0.049 0.000 0.863 204 T HN 0.158 nan 8.240 nan 0.000 0.436 205 L N 0.232 121.297 121.223 -0.262 0.000 2.083 205 L HA -0.048 4.334 4.340 0.070 0.000 0.209 205 L C 2.841 179.612 176.870 -0.166 0.000 1.083 205 L CA 1.287 55.951 54.840 -0.292 0.000 0.752 205 L CB -0.491 41.285 42.059 -0.472 0.000 0.899 205 L HN 0.140 nan 8.230 nan 0.000 0.433 206 R N -0.108 120.304 120.500 -0.146 0.000 2.189 206 R HA -0.086 4.296 4.340 0.070 0.000 0.223 206 R C 2.309 178.629 176.300 0.033 0.000 1.092 206 R CA 0.984 57.060 56.100 -0.040 0.000 0.989 206 R CB -0.402 29.870 30.300 -0.047 0.000 0.876 206 R HN 0.433 nan 8.270 nan 0.000 0.457 207 G N 0.487 109.281 108.800 -0.009 0.000 2.408 207 G HA2 -0.160 3.841 3.960 0.070 0.000 0.215 207 G HA3 -0.160 3.841 3.960 0.070 0.000 0.215 207 G C 1.346 176.248 174.900 0.002 0.000 1.156 207 G CA 0.148 45.251 45.100 0.005 0.000 0.793 207 G HN 0.129 nan 8.290 nan 0.000 0.535 208 L N -0.204 121.007 121.223 -0.020 0.000 2.179 208 L HA 0.123 4.504 4.340 0.070 0.000 0.208 208 L C 0.652 177.517 176.870 -0.008 0.000 1.096 208 L CA 0.210 55.037 54.840 -0.022 0.000 0.779 208 L CB 0.121 42.150 42.059 -0.049 0.000 0.922 208 L HN 0.127 nan 8.230 nan 0.000 0.443 209 c N 0.401 119.007 118.600 0.010 0.000 2.955 209 c HA 0.372 4.983 4.570 0.070 0.000 0.262 209 c C -2.141 172.032 174.090 0.139 0.000 1.279 209 c CA -1.677 54.684 56.329 0.053 0.000 1.615 209 c CB -0.455 42.079 42.510 0.040 0.000 1.755 209 c HN 0.059 nan 8.230 nan 0.000 0.452 210 P HA -0.005 nan 4.420 nan 0.000 0.267 210 P C 1.079 178.356 177.300 -0.037 0.000 1.200 210 P CA -0.010 63.126 63.100 0.059 0.000 0.772 210 P CB 0.557 32.264 31.700 0.011 0.000 0.855 211 L N 3.056 124.123 121.223 -0.260 0.000 2.129 211 L HA -0.174 4.207 4.340 0.070 0.000 0.212 211 L C 0.967 177.696 176.870 -0.236 0.000 1.087 211 L CA 2.072 56.592 54.840 -0.533 0.000 0.757 211 L CB -0.664 40.965 42.059 -0.717 0.000 0.896 211 L HN 0.370 nan 8.230 nan 0.000 0.434 212 N N -0.646 117.971 118.700 -0.139 0.000 2.282 212 N HA 0.209 4.991 4.740 0.070 0.000 0.240 212 N C 0.538 176.021 175.510 -0.044 0.000 1.182 212 N CA 0.624 53.625 53.050 -0.081 0.000 0.874 212 N CB 0.549 38.994 38.487 -0.071 0.000 1.126 212 N HN 0.374 nan 8.380 nan 0.000 0.516 213 G N 0.682 109.462 108.800 -0.033 0.000 2.494 213 G HA2 0.005 4.007 3.960 0.070 0.000 0.270 213 G HA3 0.005 4.007 3.960 0.070 0.000 0.270 213 G C 0.136 175.034 174.900 -0.003 0.000 1.423 213 G CA -0.285 44.808 45.100 -0.011 0.000 1.055 213 G HN 0.165 nan 8.290 nan 0.000 0.536 214 N N 0.001 118.702 118.700 0.003 0.000 2.401 214 N HA 0.109 4.890 4.740 0.070 0.000 0.255 214 N C 1.406 176.923 175.510 0.012 0.000 1.110 214 N CA -0.138 52.916 53.050 0.006 0.000 0.949 214 N CB 0.510 39.000 38.487 0.005 0.000 1.110 214 N HN 0.309 nan 8.380 nan 0.000 0.490 215 L N 1.703 122.936 121.223 0.017 0.000 2.456 215 L HA -0.051 4.331 4.340 0.070 0.000 0.224 215 L C 1.234 178.118 176.870 0.023 0.000 1.148 215 L CA 0.621 55.477 54.840 0.026 0.000 0.825 215 L CB -0.131 41.950 42.059 0.036 0.000 0.937 215 L HN 0.497 nan 8.230 nan 0.000 0.450 216 S N -0.389 115.322 115.700 0.018 0.000 2.556 216 S HA 0.260 4.772 4.470 0.070 0.000 0.216 216 S C 0.982 175.584 174.600 0.003 0.000 0.970 216 S CA -0.177 58.032 58.200 0.015 0.000 0.912 216 S CB 0.095 63.307 63.200 0.020 0.000 0.790 216 S HN 0.347 nan 8.310 nan 0.000 0.504 217 A N 1.719 124.538 122.820 -0.001 0.000 2.498 217 A HA 0.420 4.782 4.320 0.070 0.000 0.239 217 A C 0.015 177.584 177.584 -0.025 0.000 1.068 217 A CA 0.069 52.100 52.037 -0.010 0.000 0.766 217 A CB 0.007 19.002 19.000 -0.009 0.000 1.003 217 A HN 0.473 nan 8.150 nan 0.000 0.497 218 L N 2.540 123.746 121.223 -0.029 0.000 2.307 218 L HA 0.549 4.931 4.340 0.070 0.000 0.282 218 L C -0.480 176.352 176.870 -0.063 0.000 1.051 218 L CA -0.672 54.139 54.840 -0.048 0.000 0.804 218 L CB 1.400 43.439 42.059 -0.033 0.000 1.197 218 L HN 0.421 nan 8.230 nan 0.000 0.431 219 V N 1.232 121.082 119.914 -0.107 0.000 2.735 219 V HA 0.288 4.450 4.120 0.070 0.000 0.310 219 V C -0.519 175.492 176.094 -0.139 0.000 1.061 219 V CA -0.950 61.280 62.300 -0.116 0.000 0.913 219 V CB 2.345 34.072 31.823 -0.159 0.000 1.005 219 V HN 0.628 nan 8.190 nan 0.000 0.428 220 D N 2.093 122.458 120.400 -0.059 0.000 2.382 220 D HA 0.172 4.854 4.640 0.070 0.000 0.245 220 D C 0.630 176.920 176.300 -0.017 0.000 1.120 220 D CA 0.212 54.211 54.000 -0.001 0.000 0.890 220 D CB 1.309 42.143 40.800 0.057 0.000 1.201 220 D HN 0.436 nan 8.370 nan 0.000 0.433 221 F N 0.259 120.230 119.950 0.035 0.000 2.163 221 F HA -0.144 4.425 4.527 0.070 0.000 0.297 221 F C 1.389 177.243 175.800 0.089 0.000 1.094 221 F CA 0.792 58.817 58.000 0.042 0.000 1.290 221 F CB 0.395 39.411 39.000 0.028 0.000 1.017 221 F HN 0.190 nan 8.300 nan 0.000 0.483 222 D N 0.357 120.921 120.400 0.273 0.000 2.441 222 D HA 0.141 4.822 4.640 0.070 0.000 0.231 222 D C 0.902 177.247 176.300 0.075 0.000 1.073 222 D CA -0.246 53.845 54.000 0.152 0.000 0.850 222 D CB 0.953 41.834 40.800 0.136 0.000 1.062 222 D HN 0.245 nan 8.370 nan 0.000 0.524 223 L N 1.858 123.088 121.223 0.012 0.000 2.362 223 L HA 0.111 4.493 4.340 0.070 0.000 0.219 223 L C 1.781 178.630 176.870 -0.035 0.000 1.134 223 L CA 0.426 55.256 54.840 -0.016 0.000 0.807 223 L CB 0.034 42.021 42.059 -0.119 0.000 0.927 223 L HN 0.134 nan 8.230 nan 0.000 0.447 224 R N 0.891 121.363 120.500 -0.047 0.000 2.052 224 R HA 0.056 4.438 4.340 0.070 0.000 0.224 224 R C 0.434 176.730 176.300 -0.007 0.000 1.149 224 R CA 1.506 57.580 56.100 -0.042 0.000 0.962 224 R CB -0.116 30.145 30.300 -0.065 0.000 0.856 224 R HN 0.542 nan 8.270 nan 0.000 0.433 225 T N -1.736 112.824 114.554 0.011 0.000 3.226 225 T HA 0.305 4.697 4.350 0.070 0.000 0.378 225 T C -2.498 172.247 174.700 0.075 0.000 1.380 225 T CA -1.828 60.294 62.100 0.037 0.000 1.396 225 T CB 1.666 70.551 68.868 0.029 0.000 1.044 225 T HN -0.151 nan 8.240 nan 0.000 0.586 226 P HA -0.131 nan 4.420 nan 0.000 0.217 226 P C 1.469 178.878 177.300 0.181 0.000 1.148 226 P CA 1.429 64.604 63.100 0.126 0.000 0.834 226 P CB 0.066 31.819 31.700 0.089 0.000 0.783 227 T N -5.899 108.756 114.554 0.169 0.000 3.043 227 T HA 0.296 4.688 4.350 0.070 0.000 0.272 227 T C 0.413 175.266 174.700 0.255 0.000 0.990 227 T CA -0.214 62.020 62.100 0.225 0.000 0.897 227 T CB -0.389 68.566 68.868 0.146 0.000 1.111 227 T HN -0.091 nan 8.240 nan 0.000 0.529 228 I N 1.857 122.533 120.570 0.175 0.000 2.336 228 I HA 0.422 4.634 4.170 0.070 0.000 0.292 228 I C -0.722 175.424 176.117 0.049 0.000 0.991 228 I CA -1.314 60.064 61.300 0.130 0.000 1.227 228 I CB 1.536 39.592 38.000 0.093 0.000 1.366 228 I HN 0.119 nan 8.210 nan 0.000 0.466 229 F N 7.747 127.613 119.950 -0.139 0.000 2.439 229 F HA 0.180 4.751 4.527 0.073 0.000 0.356 229 F C -0.037 175.761 175.800 -0.004 0.000 1.161 229 F CA 0.013 57.821 58.000 -0.321 0.000 1.151 229 F CB -0.173 38.506 39.000 -0.535 0.000 1.222 229 F HN 0.564 nan 8.300 nan 0.000 0.558 230 D N 2.540 122.832 120.400 -0.180 0.000 2.812 230 D HA 0.136 4.818 4.640 0.070 0.000 0.318 230 D C -0.172 176.128 176.300 -0.001 0.000 1.234 230 D CA -0.745 53.313 54.000 0.096 0.000 0.989 230 D CB 0.111 40.948 40.800 0.061 0.000 1.442 230 D HN 0.254 nan 8.370 nan 0.000 0.537 231 N N -0.426 118.291 118.700 0.028 0.000 2.383 231 N HA -0.053 4.729 4.740 0.070 0.000 0.192 231 N C 0.545 176.024 175.510 -0.052 0.000 1.141 231 N CA -0.054 52.950 53.050 -0.078 0.000 0.851 231 N CB 0.039 38.515 38.487 -0.018 0.000 0.976 231 N HN 0.166 nan 8.380 nan 0.000 0.465 232 K N 0.472 120.826 120.400 -0.077 0.000 2.280 232 K HA -0.163 4.198 4.320 0.070 0.000 0.202 232 K C 1.345 177.870 176.600 -0.126 0.000 1.047 232 K CA 0.583 56.820 56.287 -0.083 0.000 0.942 232 K CB -0.765 31.695 32.500 -0.066 0.000 0.739 232 K HN 0.451 nan 8.250 nan 0.000 0.457 233 Y N 0.483 120.584 120.300 -0.333 0.000 2.207 233 Y HA -0.302 4.291 4.550 0.071 0.000 0.287 233 Y C 1.724 177.329 175.900 -0.492 0.000 1.156 233 Y CA 1.596 59.433 58.100 -0.438 0.000 1.182 233 Y CB -0.333 37.743 38.460 -0.639 0.000 0.979 233 Y HN 0.024 nan 8.280 nan 0.000 0.521 234 Y N -1.372 118.779 120.300 -0.249 0.000 2.337 234 Y HA -0.126 4.465 4.550 0.069 0.000 0.293 234 Y C 2.455 178.156 175.900 -0.332 0.000 1.123 234 Y CA 1.117 59.033 58.100 -0.307 0.000 1.201 234 Y CB -0.548 37.824 38.460 -0.148 0.000 1.011 234 Y HN -0.031 nan 8.280 nan 0.000 0.545 235 V N 0.595 120.421 119.914 -0.147 0.000 2.343 235 V HA -0.299 3.862 4.120 0.070 0.000 0.247 235 V C 1.827 177.756 176.094 -0.274 0.000 1.051 235 V CA 1.937 64.127 62.300 -0.184 0.000 1.036 235 V CB -0.556 31.186 31.823 -0.134 0.000 0.654 235 V HN 0.488 nan 8.190 nan 0.000 0.451 236 N N 0.479 118.996 118.700 -0.305 0.000 2.149 236 N HA -0.122 4.660 4.740 0.070 0.000 0.188 236 N C 1.797 177.080 175.510 -0.377 0.000 1.019 236 N CA 1.329 54.180 53.050 -0.331 0.000 0.857 236 N CB -0.458 37.836 38.487 -0.322 0.000 0.997 236 N HN 0.411 nan 8.380 nan 0.000 0.426 237 L N 1.244 122.187 121.223 -0.467 0.000 2.083 237 L HA -0.123 4.259 4.340 0.070 0.000 0.209 237 L C 1.941 178.374 176.870 -0.729 0.000 1.083 237 L CA 1.170 55.720 54.840 -0.484 0.000 0.752 237 L CB -0.440 41.347 42.059 -0.452 0.000 0.899 237 L HN 0.193 nan 8.230 nan 0.000 0.433 238 E N 0.196 119.900 120.200 -0.827 0.000 2.268 238 E HA -0.169 4.223 4.350 0.070 0.000 0.195 238 E C 1.126 177.425 176.600 -0.502 0.000 0.995 238 E CA 0.743 56.528 56.400 -1.026 0.000 0.836 238 E CB 0.056 29.399 29.700 -0.595 0.000 0.763 238 E HN 0.575 nan 8.360 nan 0.000 0.491 239 E N 0.494 120.486 120.200 -0.348 0.000 2.451 239 E HA 0.047 4.439 4.350 0.070 0.000 0.194 239 E C -0.459 176.049 176.600 -0.154 0.000 1.027 239 E CA -0.119 56.158 56.400 -0.204 0.000 0.914 239 E CB 0.377 29.960 29.700 -0.195 0.000 1.054 239 E HN 0.149 nan 8.360 nan 0.000 0.461 240 Q N 0.367 120.071 119.800 -0.161 0.000 2.468 240 Q HA -0.222 4.160 4.340 0.070 0.000 0.289 240 Q C -0.162 175.806 176.000 -0.054 0.000 1.299 240 Q CA 0.708 56.471 55.803 -0.067 0.000 0.838 240 Q CB -1.314 27.422 28.738 -0.004 0.000 1.195 240 Q HN 0.197 nan 8.270 nan 0.000 0.456 241 K N -0.153 120.170 120.400 -0.129 0.000 2.726 241 K HA 0.241 4.603 4.320 0.070 0.000 0.209 241 K C 0.581 177.153 176.600 -0.047 0.000 1.082 241 K CA 0.186 56.403 56.287 -0.118 0.000 1.081 241 K CB 1.011 33.239 32.500 -0.454 0.000 0.830 241 K HN 0.275 nan 8.250 nan 0.000 0.470 242 G N 0.926 109.703 108.800 -0.039 0.000 2.406 242 G HA2 0.070 4.071 3.960 0.070 0.000 0.251 242 G HA3 0.070 4.071 3.960 0.070 0.000 0.251 242 G C 0.710 175.673 174.900 0.105 0.000 1.271 242 G CA -0.457 44.631 45.100 -0.020 0.000 0.859 242 G HN 0.144 nan 8.290 nan 0.000 0.540 243 L N 3.374 124.689 121.223 0.153 0.000 1.988 243 L HA 0.168 4.550 4.340 0.070 0.000 0.207 243 L C 1.589 178.475 176.870 0.027 0.000 1.071 243 L CA 1.400 56.286 54.840 0.077 0.000 0.744 243 L CB -0.539 41.494 42.059 -0.044 0.000 0.893 243 L HN 0.653 nan 8.230 nan 0.000 0.433 244 I N -3.347 117.290 120.570 0.112 0.000 2.664 244 I HA 0.202 4.414 4.170 0.070 0.000 0.308 244 I C 1.315 177.517 176.117 0.142 0.000 0.984 244 I CA -0.566 60.805 61.300 0.117 0.000 1.213 244 I CB 0.895 38.999 38.000 0.175 0.000 1.379 244 I HN 0.298 nan 8.210 nan 0.000 0.501 245 Q N 2.290 122.179 119.800 0.148 0.000 2.096 245 Q HA -0.229 4.152 4.340 0.070 0.000 0.208 245 Q C 2.004 178.116 176.000 0.188 0.000 0.993 245 Q CA 3.201 59.106 55.803 0.169 0.000 0.862 245 Q CB -0.034 28.873 28.738 0.283 0.000 0.915 245 Q HN 0.970 nan 8.270 nan 0.000 0.416 246 S N 0.032 115.856 115.700 0.206 0.000 2.442 246 S HA -0.153 4.359 4.470 0.070 0.000 0.236 246 S C 1.220 175.945 174.600 0.209 0.000 1.007 246 S CA 1.220 59.542 58.200 0.203 0.000 0.965 246 S CB -0.169 63.146 63.200 0.190 0.000 0.773 246 S HN 0.386 nan 8.310 nan 0.000 0.504 247 D N 1.491 122.037 120.400 0.244 0.000 2.085 247 D HA -0.044 4.638 4.640 0.070 0.000 0.199 247 D C 2.138 178.515 176.300 0.129 0.000 0.981 247 D CA 1.248 55.402 54.000 0.256 0.000 0.834 247 D CB -0.599 40.383 40.800 0.302 0.000 0.992 247 D HN 0.360 nan 8.370 nan 0.000 0.457 248 Q N 1.113 120.972 119.800 0.099 0.000 2.226 248 Q HA -0.120 4.262 4.340 0.070 0.000 0.204 248 Q C 1.597 177.670 176.000 0.122 0.000 0.975 248 Q CA 1.222 57.071 55.803 0.076 0.000 0.866 248 Q CB -0.117 28.648 28.738 0.047 0.000 0.915 248 Q HN 0.357 nan 8.270 nan 0.000 0.440 249 E N -0.441 119.834 120.200 0.126 0.000 2.204 249 E HA -0.140 4.251 4.350 0.070 0.000 0.195 249 E C 1.702 178.370 176.600 0.114 0.000 0.990 249 E CA 0.768 57.241 56.400 0.121 0.000 0.821 249 E CB -0.126 29.656 29.700 0.136 0.000 0.750 249 E HN 0.392 nan 8.360 nan 0.000 0.477 250 L N -0.353 120.951 121.223 0.134 0.000 2.265 250 L HA -0.145 4.237 4.340 0.070 0.000 0.215 250 L C 1.979 178.952 176.870 0.172 0.000 1.117 250 L CA 0.855 55.776 54.840 0.136 0.000 0.782 250 L CB -0.120 42.041 42.059 0.170 0.000 0.914 250 L HN 0.149 nan 8.230 nan 0.000 0.441 251 F N -1.598 118.354 119.950 0.004 0.000 2.619 251 F HA 0.090 4.659 4.527 0.069 0.000 0.281 251 F C 2.175 177.968 175.800 -0.011 0.000 1.065 251 F CA 0.333 58.325 58.000 -0.014 0.000 1.304 251 F CB 0.388 39.368 39.000 -0.033 0.000 1.059 251 F HN -0.207 nan 8.300 nan 0.000 0.648 252 S N -0.713 115.045 115.700 0.096 0.000 2.524 252 S HA 0.100 4.612 4.470 0.070 0.000 0.215 252 S C 0.721 175.316 174.600 -0.008 0.000 0.986 252 S CA 0.106 58.313 58.200 0.011 0.000 0.911 252 S CB -0.114 63.144 63.200 0.096 0.000 0.805 252 S HN 0.217 nan 8.310 nan 0.000 0.501 253 S N 3.172 118.880 115.700 0.013 0.000 2.562 253 S HA 0.145 4.656 4.470 0.070 0.000 0.281 253 S C -1.420 173.172 174.600 -0.013 0.000 1.333 253 S CA -1.308 56.906 58.200 0.023 0.000 1.052 253 S CB 0.778 64.006 63.200 0.047 0.000 0.884 253 S HN 0.123 nan 8.310 nan 0.000 0.506 254 P HA -0.061 nan 4.420 nan 0.000 0.234 254 P C 0.461 177.751 177.300 -0.017 0.000 1.167 254 P CA 0.712 63.803 63.100 -0.015 0.000 0.763 254 P CB -0.073 31.628 31.700 0.002 0.000 0.835 255 N N 0.009 118.705 118.700 -0.006 0.000 2.203 255 N HA 0.096 4.878 4.740 0.070 0.000 0.207 255 N C 0.904 176.405 175.510 -0.015 0.000 1.130 255 N CA -0.103 52.944 53.050 -0.006 0.000 0.861 255 N CB 0.276 38.769 38.487 0.011 0.000 1.005 255 N HN -0.094 nan 8.380 nan 0.000 0.507 256 A N 0.077 122.879 122.820 -0.031 0.000 2.291 256 A HA 0.111 4.473 4.320 0.070 0.000 0.220 256 A C 1.654 179.196 177.584 -0.069 0.000 1.262 256 A CA 0.135 52.145 52.037 -0.044 0.000 0.867 256 A CB -0.531 18.433 19.000 -0.060 0.000 0.888 256 A HN 0.227 nan 8.150 nan 0.000 0.487 257 T N 1.403 115.921 114.554 -0.060 0.000 2.699 257 T HA -0.183 4.209 4.350 0.070 0.000 0.268 257 T C 1.568 176.232 174.700 -0.059 0.000 1.036 257 T CA 1.879 63.940 62.100 -0.064 0.000 1.147 257 T CB -0.283 68.557 68.868 -0.046 0.000 0.862 257 T HN 0.876 nan 8.240 nan 0.000 0.446 258 D N 0.835 121.208 120.400 -0.045 0.000 2.350 258 D HA -0.022 4.660 4.640 0.070 0.000 0.213 258 D C 1.894 178.162 176.300 -0.053 0.000 1.031 258 D CA 1.037 55.010 54.000 -0.044 0.000 0.861 258 D CB -0.510 40.274 40.800 -0.028 0.000 0.926 258 D HN 0.551 nan 8.370 nan 0.000 0.520 259 T N -1.550 112.975 114.554 -0.048 0.000 3.039 259 T HA 0.165 4.557 4.350 0.070 0.000 0.250 259 T C 2.319 176.991 174.700 -0.047 0.000 1.052 259 T CA -0.125 61.950 62.100 -0.042 0.000 1.125 259 T CB -0.434 68.434 68.868 -0.001 0.000 0.908 259 T HN 0.040 nan 8.240 nan 0.000 0.473 260 I N 2.337 122.874 120.570 -0.055 0.000 2.151 260 I HA -0.093 4.119 4.170 0.070 0.000 0.243 260 I C -0.627 175.468 176.117 -0.037 0.000 1.080 260 I CA 1.409 62.684 61.300 -0.042 0.000 1.339 260 I CB -1.074 36.818 38.000 -0.179 0.000 1.039 260 I HN 0.221 nan 8.210 nan 0.000 0.409 261 P HA -0.163 nan 4.420 nan 0.000 0.215 261 P C 1.903 179.083 177.300 -0.200 0.000 1.153 261 P CA 1.453 64.489 63.100 -0.106 0.000 0.853 261 P CB 0.023 31.665 31.700 -0.097 0.000 0.788 262 L N -1.525 119.523 121.223 -0.291 0.000 2.093 262 L HA -0.127 4.255 4.340 0.070 0.000 0.208 262 L C 2.360 178.762 176.870 -0.780 0.000 1.085 262 L CA 1.146 55.599 54.840 -0.645 0.000 0.755 262 L CB -0.992 40.709 42.059 -0.596 0.000 0.904 262 L HN -0.129 nan 8.230 nan 0.000 0.435 263 V N -0.344 119.372 119.914 -0.330 0.000 2.261 263 V HA -0.250 3.912 4.120 0.070 0.000 0.246 263 V C 2.735 178.753 176.094 -0.126 0.000 1.047 263 V CA 1.567 63.788 62.300 -0.132 0.000 1.015 263 V CB -0.590 31.336 31.823 0.172 0.000 0.642 263 V HN 0.410 nan 8.190 nan 0.000 0.446 264 R N -0.040 120.426 120.500 -0.057 0.000 2.083 264 R HA -0.151 4.230 4.340 0.070 0.000 0.237 264 R C 2.666 178.920 176.300 -0.077 0.000 1.137 264 R CA 1.825 57.906 56.100 -0.030 0.000 0.951 264 R CB -1.250 29.054 30.300 0.007 0.000 0.851 264 R HN 0.554 nan 8.270 nan 0.000 0.434 265 S N 0.320 115.931 115.700 -0.148 0.000 2.353 265 S HA -0.089 4.423 4.470 0.070 0.000 0.222 265 S C 2.017 176.640 174.600 0.038 0.000 1.035 265 S CA 1.128 59.274 58.200 -0.089 0.000 1.025 265 S CB -0.310 62.797 63.200 -0.156 0.000 0.902 265 S HN 0.380 nan 8.310 nan 0.000 0.440 266 F N 1.375 121.176 119.950 -0.247 0.000 2.216 266 F HA -0.051 4.518 4.527 0.071 0.000 0.300 266 F C 2.723 178.345 175.800 -0.297 0.000 1.085 266 F CA 0.326 58.091 58.000 -0.392 0.000 1.326 266 F CB -0.337 38.021 39.000 -1.070 0.000 1.027 266 F HN 0.353 nan 8.300 nan 0.000 0.497 267 A N -0.066 122.742 122.820 -0.020 0.000 2.014 267 A HA -0.127 4.235 4.320 0.070 0.000 0.218 267 A C 1.600 179.178 177.584 -0.009 0.000 1.163 267 A CA 1.227 53.272 52.037 0.014 0.000 0.652 267 A CB -0.431 18.565 19.000 -0.006 0.000 0.808 267 A HN 0.329 nan 8.150 nan 0.000 0.449 268 N N -0.811 117.885 118.700 -0.006 0.000 2.203 268 N HA 0.089 4.871 4.740 0.070 0.000 0.207 268 N C -0.474 175.031 175.510 -0.008 0.000 1.130 268 N CA 0.409 53.452 53.050 -0.012 0.000 0.861 268 N CB 0.756 39.235 38.487 -0.013 0.000 1.005 268 N HN 0.249 nan 8.380 nan 0.000 0.507 269 S N -0.401 115.301 115.700 0.005 0.000 2.680 269 S HA 0.215 4.727 4.470 0.070 0.000 0.262 269 S C 0.749 175.324 174.600 -0.041 0.000 1.138 269 S CA -0.461 57.733 58.200 -0.011 0.000 1.072 269 S CB 0.809 64.021 63.200 0.021 0.000 1.097 269 S HN -0.003 nan 8.310 nan 0.000 0.468 270 T N 3.730 118.200 114.554 -0.139 0.000 2.746 270 T HA -0.154 4.237 4.350 0.070 0.000 0.267 270 T C 1.840 176.277 174.700 -0.438 0.000 1.039 270 T CA 1.765 63.656 62.100 -0.348 0.000 1.142 270 T CB -0.255 68.325 68.868 -0.480 0.000 0.866 270 T HN 0.761 nan 8.240 nan 0.000 0.444 271 Q N 0.420 120.077 119.800 -0.239 0.000 2.061 271 Q HA -0.163 4.218 4.340 0.070 0.000 0.204 271 Q C 2.242 178.211 176.000 -0.052 0.000 0.984 271 Q CA 1.844 57.574 55.803 -0.121 0.000 0.846 271 Q CB -0.317 28.390 28.738 -0.051 0.000 0.902 271 Q HN 0.442 nan 8.270 nan 0.000 0.421 272 T N 0.975 115.521 114.554 -0.013 0.000 2.684 272 T HA -0.166 4.225 4.350 0.070 0.000 0.267 272 T C 1.316 175.992 174.700 -0.041 0.000 1.036 272 T CA 1.399 63.529 62.100 0.050 0.000 1.148 272 T CB -0.483 68.477 68.868 0.153 0.000 0.863 272 T HN 0.389 nan 8.240 nan 0.000 0.436 273 F N 1.619 121.379 119.950 -0.316 0.000 2.113 273 F HA -0.003 4.567 4.527 0.071 0.000 0.297 273 F C 1.752 177.449 175.800 -0.171 0.000 1.103 273 F CA 0.674 58.267 58.000 -0.677 0.000 1.248 273 F CB -0.737 37.964 39.000 -0.499 0.000 0.999 273 F HN 0.043 nan 8.300 nan 0.000 0.475 274 F N 1.412 121.036 119.950 -0.543 0.000 2.126 274 F HA -0.198 4.372 4.527 0.072 0.000 0.299 274 F C 2.353 177.928 175.800 -0.374 0.000 1.096 274 F CA 1.503 59.193 58.000 -0.518 0.000 1.255 274 F CB -1.773 37.074 39.000 -0.255 0.000 0.997 274 F HN 0.142 nan 8.300 nan 0.000 0.479 275 N N -0.150 118.515 118.700 -0.059 0.000 2.120 275 N HA -0.150 4.631 4.740 0.070 0.000 0.188 275 N C 1.972 177.391 175.510 -0.152 0.000 1.024 275 N CA 1.023 54.012 53.050 -0.102 0.000 0.852 275 N CB -0.256 38.206 38.487 -0.041 0.000 1.003 275 N HN 0.205 nan 8.380 nan 0.000 0.424 276 A N 0.708 123.440 122.820 -0.147 0.000 1.930 276 A HA -0.135 4.227 4.320 0.070 0.000 0.217 276 A C 1.917 179.415 177.584 -0.143 0.000 1.175 276 A CA 0.884 52.861 52.037 -0.099 0.000 0.627 276 A CB -0.739 18.227 19.000 -0.056 0.000 0.815 276 A HN 0.371 nan 8.150 nan 0.000 0.443 277 F N 0.573 120.278 119.950 -0.409 0.000 2.146 277 F HA -0.121 4.447 4.527 0.069 0.000 0.298 277 F C 2.208 177.735 175.800 -0.455 0.000 1.096 277 F CA 1.792 59.555 58.000 -0.396 0.000 1.275 277 F CB -0.215 38.408 39.000 -0.629 0.000 1.008 277 F HN 0.027 nan 8.300 nan 0.000 0.480 278 V N 0.402 119.951 119.914 -0.608 0.000 2.343 278 V HA -0.298 3.864 4.120 0.070 0.000 0.247 278 V C 2.380 178.092 176.094 -0.637 0.000 1.051 278 V CA 2.253 63.959 62.300 -0.991 0.000 1.036 278 V CB -0.737 30.480 31.823 -1.009 0.000 0.654 278 V HN 0.432 nan 8.190 nan 0.000 0.451 279 E N 0.265 120.238 120.200 -0.379 0.000 2.077 279 E HA -0.207 4.185 4.350 0.070 0.000 0.193 279 E C 2.222 178.713 176.600 -0.181 0.000 0.989 279 E CA 1.326 57.596 56.400 -0.217 0.000 0.800 279 E CB -0.234 29.394 29.700 -0.120 0.000 0.746 279 E HN 0.554 nan 8.360 nan 0.000 0.452 280 A N 1.034 123.731 122.820 -0.205 0.000 1.902 280 A HA -0.178 4.184 4.320 0.070 0.000 0.217 280 A C 2.212 179.684 177.584 -0.187 0.000 1.181 280 A CA 1.519 53.473 52.037 -0.138 0.000 0.623 280 A CB -0.420 18.521 19.000 -0.099 0.000 0.818 280 A HN 0.289 nan 8.150 nan 0.000 0.443 281 M N -0.038 119.333 119.600 -0.383 0.000 2.086 281 M HA -0.144 4.378 4.480 0.070 0.000 0.261 281 M C 1.401 177.680 176.300 -0.036 0.000 1.067 281 M CA 1.556 56.696 55.300 -0.266 0.000 1.116 281 M CB -1.368 30.991 32.600 -0.402 0.000 1.348 281 M HN 0.358 nan 8.290 nan 0.000 0.407 282 D N -0.441 119.925 120.400 -0.057 0.000 2.178 282 D HA -0.094 4.588 4.640 0.070 0.000 0.202 282 D C 2.165 178.478 176.300 0.022 0.000 0.974 282 D CA 0.915 54.939 54.000 0.040 0.000 0.841 282 D CB -0.185 40.630 40.800 0.025 0.000 0.953 282 D HN 0.347 nan 8.370 nan 0.000 0.478 283 R N -0.028 120.465 120.500 -0.011 0.000 2.075 283 R HA 0.025 4.407 4.340 0.070 0.000 0.232 283 R C 2.350 178.657 176.300 0.011 0.000 1.126 283 R CA 0.756 56.856 56.100 0.000 0.000 0.963 283 R CB -0.222 30.079 30.300 0.002 0.000 0.858 283 R HN 0.169 nan 8.270 nan 0.000 0.435 284 M N -0.067 119.547 119.600 0.024 0.000 2.159 284 M HA -0.068 4.454 4.480 0.070 0.000 0.263 284 M C 1.807 178.130 176.300 0.039 0.000 1.063 284 M CA 2.044 57.369 55.300 0.042 0.000 1.110 284 M CB -0.149 32.497 32.600 0.076 0.000 1.374 284 M HN 0.257 nan 8.290 nan 0.000 0.411 285 G N 0.065 108.921 108.800 0.093 0.000 2.679 285 G HA2 -0.167 3.835 3.960 0.070 0.000 0.212 285 G HA3 -0.167 3.835 3.960 0.070 0.000 0.212 285 G C 1.048 175.988 174.900 0.066 0.000 1.137 285 G CA 0.329 45.513 45.100 0.139 0.000 0.787 285 G HN 0.497 nan 8.290 nan 0.000 0.534 286 N N 0.267 118.983 118.700 0.027 0.000 2.251 286 N HA 0.171 4.953 4.740 0.070 0.000 0.217 286 N C -0.038 175.455 175.510 -0.028 0.000 1.124 286 N CA -0.212 52.837 53.050 -0.001 0.000 0.843 286 N CB 0.282 38.768 38.487 -0.001 0.000 1.024 286 N HN 0.200 nan 8.380 nan 0.000 0.501 287 I N 1.930 122.476 120.570 -0.041 0.000 2.436 287 I HA -0.057 4.155 4.170 0.070 0.000 0.289 287 I C 0.737 176.806 176.117 -0.079 0.000 1.083 287 I CA -0.090 61.162 61.300 -0.079 0.000 1.372 287 I CB 0.518 38.446 38.000 -0.121 0.000 1.408 287 I HN 0.165 nan 8.210 nan 0.000 0.516 288 T N 4.591 119.096 114.554 -0.083 0.000 3.107 288 T HA -0.126 4.266 4.350 0.070 0.000 0.431 288 T C -1.924 172.734 174.700 -0.070 0.000 0.773 288 T CA -0.713 61.338 62.100 -0.081 0.000 2.334 288 T CB -1.822 66.982 68.868 -0.107 0.000 1.592 288 T HN 0.461 nan 8.240 nan 0.000 0.542 289 P HA 0.492 nan 4.420 nan 0.000 0.276 289 P C 0.157 177.429 177.300 -0.046 0.000 1.244 289 P CA -0.920 62.152 63.100 -0.046 0.000 0.801 289 P CB 0.959 32.632 31.700 -0.047 0.000 1.006 290 L N 1.636 122.836 121.223 -0.038 0.000 2.275 290 L HA 0.451 4.832 4.340 0.070 0.000 0.288 290 L C 1.117 177.959 176.870 -0.047 0.000 1.046 290 L CA -0.129 54.693 54.840 -0.030 0.000 0.805 290 L CB 1.249 43.302 42.059 -0.010 0.000 1.193 290 L HN 0.555 nan 8.230 nan 0.000 0.426 291 T N -1.013 113.515 114.554 -0.043 0.000 2.804 291 T HA 0.790 5.182 4.350 0.070 0.000 0.290 291 T C 0.537 175.227 174.700 -0.017 0.000 1.099 291 T CA -0.018 62.048 62.100 -0.057 0.000 1.011 291 T CB 1.879 70.704 68.868 -0.071 0.000 1.291 291 T HN 0.839 nan 8.240 nan 0.000 0.523 292 G N 1.272 110.074 108.800 0.003 0.000 2.620 292 G HA2 -0.370 3.632 3.960 0.070 0.000 0.315 292 G HA3 -0.370 3.632 3.960 0.070 0.000 0.315 292 G C 1.091 176.014 174.900 0.039 0.000 1.179 292 G CA 2.007 47.127 45.100 0.033 0.000 0.971 292 G HN 2.054 nan 8.290 nan 0.000 0.544 293 T N -0.840 113.731 114.554 0.028 0.000 3.001 293 T HA 0.411 4.803 4.350 0.070 0.000 0.251 293 T C 1.056 175.771 174.700 0.024 0.000 1.040 293 T CA 1.116 63.234 62.100 0.029 0.000 0.985 293 T CB 0.182 69.066 68.868 0.025 0.000 1.011 293 T HN 0.755 nan 8.240 nan 0.000 0.509 294 Q N 1.502 121.311 119.800 0.016 0.000 2.395 294 Q HA 0.440 4.822 4.340 0.070 0.000 0.271 294 Q C 1.235 177.246 176.000 0.018 0.000 1.026 294 Q CA 0.605 56.416 55.803 0.014 0.000 0.900 294 Q CB 0.220 28.961 28.738 0.004 0.000 1.266 294 Q HN 0.628 nan 8.270 nan 0.000 0.430 295 G N 1.218 110.031 108.800 0.023 0.000 2.633 295 G HA2 -0.303 3.699 3.960 0.070 0.000 0.263 295 G HA3 -0.303 3.699 3.960 0.070 0.000 0.263 295 G C -0.457 174.463 174.900 0.033 0.000 1.310 295 G CA 0.393 45.510 45.100 0.028 0.000 0.914 295 G HN 0.814 nan 8.290 nan 0.000 0.569 296 Q N -2.267 117.555 119.800 0.037 0.000 2.831 296 Q HA 0.726 5.108 4.340 0.070 0.000 0.322 296 Q C -0.912 175.120 176.000 0.053 0.000 0.923 296 Q CA -1.168 54.662 55.803 0.044 0.000 0.767 296 Q CB 1.514 30.277 28.738 0.041 0.000 1.469 296 Q HN 0.776 nan 8.270 nan 0.000 0.496 297 I N 1.686 122.292 120.570 0.059 0.000 2.361 297 I HA 0.362 4.573 4.170 0.070 0.000 0.282 297 I C 0.012 176.161 176.117 0.052 0.000 1.075 297 I CA -0.557 60.783 61.300 0.068 0.000 1.205 297 I CB 0.938 38.990 38.000 0.088 0.000 1.406 297 I HN 0.471 nan 8.210 nan 0.000 0.481 298 R N 4.321 124.850 120.500 0.048 0.000 2.585 298 R HA 0.103 4.485 4.340 0.070 0.000 0.275 298 R C 0.881 177.201 176.300 0.034 0.000 1.018 298 R CA 0.272 56.397 56.100 0.041 0.000 1.072 298 R CB 0.712 31.038 30.300 0.043 0.000 0.953 298 R HN 0.677 nan 8.270 nan 0.000 0.419 299 L N 1.878 123.119 121.223 0.030 0.000 2.354 299 L HA 0.085 4.467 4.340 0.070 0.000 0.212 299 L C 0.677 177.560 176.870 0.021 0.000 1.091 299 L CA 0.306 55.159 54.840 0.023 0.000 0.828 299 L CB -0.097 41.974 42.059 0.020 0.000 0.973 299 L HN 0.540 nan 8.230 nan 0.000 0.461 300 N N -0.941 117.773 118.700 0.025 0.000 2.504 300 N HA 0.128 4.910 4.740 0.070 0.000 0.280 300 N C 0.377 175.907 175.510 0.034 0.000 1.052 300 N CA -0.454 52.612 53.050 0.025 0.000 0.887 300 N CB 1.529 40.028 38.487 0.020 0.000 1.323 300 N HN -0.072 nan 8.380 nan 0.000 0.509 301 c N 2.406 121.030 118.600 0.040 0.000 2.409 301 c HA -0.014 4.597 4.570 0.070 0.000 0.284 301 c C 2.225 176.346 174.090 0.051 0.000 1.354 301 c CA 0.514 56.874 56.329 0.052 0.000 1.787 301 c CB -0.820 41.730 42.510 0.066 0.000 1.900 301 c HN 0.689 nan 8.230 nan 0.000 0.520 302 R N 0.350 120.873 120.500 0.038 0.000 2.193 302 R HA 0.060 4.441 4.340 0.070 0.000 0.213 302 R C 0.607 176.926 176.300 0.032 0.000 1.055 302 R CA 0.852 56.965 56.100 0.022 0.000 0.995 302 R CB 0.010 30.312 30.300 0.004 0.000 0.893 302 R HN 0.587 nan 8.270 nan 0.000 0.459 303 V N -3.618 116.319 119.914 0.038 0.000 3.078 303 V HA 0.471 4.632 4.120 0.070 0.000 0.311 303 V C -0.029 176.100 176.094 0.059 0.000 1.138 303 V CA -1.271 61.057 62.300 0.047 0.000 1.007 303 V CB 2.134 33.968 31.823 0.020 0.000 1.045 303 V HN -0.313 nan 8.190 nan 0.000 0.432 304 V N 2.439 122.400 119.914 0.078 0.000 2.686 304 V HA 0.278 4.440 4.120 0.070 0.000 0.295 304 V C 0.523 176.645 176.094 0.047 0.000 1.055 304 V CA -0.419 61.924 62.300 0.072 0.000 1.050 304 V CB 0.882 32.767 31.823 0.104 0.000 0.984 304 V HN 0.980 nan 8.190 nan 0.000 0.482 305 N N 2.777 121.501 118.700 0.041 0.000 2.412 305 N HA 0.019 4.801 4.740 0.070 0.000 0.258 305 N C 1.270 176.797 175.510 0.027 0.000 1.236 305 N CA 0.253 53.322 53.050 0.031 0.000 0.882 305 N CB 0.999 39.504 38.487 0.031 0.000 1.066 305 N HN 0.704 nan 8.380 nan 0.000 0.465 306 S N 1.905 117.617 115.700 0.020 0.000 2.368 306 S HA -0.170 4.342 4.470 0.070 0.000 0.225 306 S C 1.625 176.234 174.600 0.016 0.000 1.030 306 S CA 0.975 59.184 58.200 0.015 0.000 0.999 306 S CB -0.226 62.979 63.200 0.009 0.000 0.844 306 S HN 0.697 nan 8.310 nan 0.000 0.459 307 N N 0.828 119.538 118.700 0.017 0.000 2.006 307 N HA -0.061 4.721 4.740 0.070 0.000 0.196 307 N C 0.479 176.000 175.510 0.019 0.000 1.057 307 N CA 1.320 54.380 53.050 0.016 0.000 0.853 307 N CB -0.054 38.443 38.487 0.017 0.000 1.051 307 N HN 0.495 nan 8.380 nan 0.000 0.423 308 S N 0.000 115.713 115.700 0.022 0.000 2.498 308 S HA 0.000 4.512 4.470 0.070 0.000 0.327 308 S CA 0.000 nan 58.200 nan 0.000 1.107 308 S CB 0.000 nan 63.200 nan 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517