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 1hoz_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSXAKNVVLD HDGNLDDFVA MVLLASNTEK VRLIGALCTD ADCFVENGFN DATA SEQUENCE VTGKIMCLMH NNMNLPLFPI GKSAATAVNP FPKEWRCLAK NMDDMPILNI DATA SEQUENCE PENVELWDKI KAENEKYEGQ QLLADLVMNS EEKVTICVTG PLSNVAWCID DATA SEQUENCE KYGEKFTSKV EECVIMGGAV DVRGNVFLPS TDGTAEWNIY WDPASAKTVF DATA SEQUENCE GCPGLRRIMF SLDSTNTVPV RSPYVQRFGE QTNFLLSILV GTMWAMXXXX DATA SEQUENCE XXXXXXXXYY AWDALTAAYV VDQKVANVDP VPIDVVVDKQ PNEGATVRTD DATA SEQUENCE AENYPLTFVA RNPEAEFFLD MLLRSARAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 -1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 -1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 3 K N 1.330 121.720 120.400 -0.016 0.000 2.156 3 K HA 0.625 4.937 4.320 -0.013 0.000 0.254 3 K C -0.838 175.749 176.600 -0.022 0.000 0.950 3 K CA -0.881 55.395 56.287 -0.017 0.000 0.849 3 K CB 1.154 33.643 32.500 -0.017 0.000 1.100 3 K HN 0.493 nan 8.250 nan 0.000 0.434 4 N N 1.189 119.876 118.700 -0.022 0.000 2.497 4 N HA 0.188 4.920 4.740 -0.013 0.000 0.268 4 N C -0.966 174.525 175.510 -0.032 0.000 1.171 4 N CA -0.261 52.772 53.050 -0.028 0.000 0.948 4 N CB 1.212 39.685 38.487 -0.023 0.000 1.069 4 N HN 0.375 nan 8.380 nan 0.000 0.460 5 V N 1.827 121.711 119.914 -0.050 0.000 2.841 5 V HA 0.450 4.562 4.120 -0.013 0.000 0.310 5 V C -0.298 175.749 176.094 -0.077 0.000 1.090 5 V CA -0.835 61.434 62.300 -0.050 0.000 0.930 5 V CB 2.466 34.256 31.823 -0.054 0.000 1.014 5 V HN 0.260 nan 8.190 nan 0.000 0.425 6 V N 4.598 124.486 119.914 -0.042 0.000 2.540 6 V HA 0.499 4.611 4.120 -0.013 0.000 0.302 6 V C -0.641 175.445 176.094 -0.014 0.000 1.035 6 V CA -0.643 61.633 62.300 -0.040 0.000 0.873 6 V CB 1.833 33.662 31.823 0.010 0.000 0.992 6 V HN 0.685 nan 8.190 nan 0.000 0.428 7 L N 4.324 125.537 121.223 -0.018 0.000 2.264 7 L HA 0.624 4.956 4.340 -0.013 0.000 0.289 7 L C -0.442 176.485 176.870 0.096 0.000 1.044 7 L CA 0.293 55.156 54.840 0.038 0.000 0.807 7 L CB 1.150 43.229 42.059 0.033 0.000 1.192 7 L HN 0.695 nan 8.230 nan 0.000 0.425 8 D N 3.956 124.401 120.400 0.076 0.000 2.460 8 D HA 0.315 4.947 4.640 -0.013 0.000 0.232 8 D C -0.795 175.525 176.300 0.034 0.000 1.079 8 D CA -0.087 53.933 54.000 0.033 0.000 0.864 8 D CB 0.352 41.174 40.800 0.038 0.000 1.048 8 D HN 0.775 nan 8.370 nan 0.000 0.523 9 H N -0.064 118.964 119.070 -0.071 0.000 2.908 9 H HA 0.594 5.142 4.556 -0.013 0.000 0.350 9 H C -0.625 174.591 175.328 -0.187 0.000 1.217 9 H CA -0.844 55.120 56.048 -0.140 0.000 1.168 9 H CB 1.261 30.908 29.762 -0.192 0.000 1.891 9 H HN 0.021 nan 8.280 nan 0.000 0.566 10 D N -0.346 119.967 120.400 -0.144 0.000 2.623 10 D HA 0.168 4.800 4.640 -0.013 0.000 0.252 10 D C 1.018 177.203 176.300 -0.191 0.000 1.294 10 D CA -0.065 53.775 54.000 -0.267 0.000 0.824 10 D CB -0.265 40.288 40.800 -0.411 0.000 1.070 10 D HN 1.186 nan 8.370 nan 0.000 0.487 11 G N 0.630 109.423 108.800 -0.012 0.000 2.203 11 G HA2 -0.361 3.591 3.960 -0.013 0.000 0.263 11 G HA3 -0.361 3.591 3.960 -0.013 0.000 0.263 11 G C 0.114 174.890 174.900 -0.206 0.000 1.012 11 G CA 0.460 45.440 45.100 -0.201 0.000 0.749 11 G HN 0.590 nan 8.290 nan 0.000 0.512 12 N N -1.320 117.216 118.700 -0.274 0.000 2.491 12 N HA 0.622 5.354 4.740 -0.013 0.000 0.279 12 N C 1.841 177.329 175.510 -0.036 0.000 1.236 12 N CA -0.912 52.076 53.050 -0.103 0.000 0.982 12 N CB 0.332 38.741 38.487 -0.131 0.000 1.194 12 N HN -0.142 nan 8.380 nan 0.000 0.582 13 L N 0.494 121.785 121.223 0.112 0.000 2.013 13 L HA -0.194 4.138 4.340 -0.013 0.000 0.212 13 L C 1.654 178.645 176.870 0.200 0.000 1.073 13 L CA 1.765 56.731 54.840 0.209 0.000 0.753 13 L CB -1.603 40.583 42.059 0.212 0.000 0.890 13 L HN 0.763 nan 8.230 nan 0.000 0.432 14 D N -0.815 119.713 120.400 0.212 0.000 2.269 14 D HA -0.178 4.454 4.640 -0.013 0.000 0.208 14 D C 1.358 177.702 176.300 0.073 0.000 0.963 14 D CA 0.852 55.015 54.000 0.272 0.000 0.864 14 D CB -0.450 40.602 40.800 0.420 0.000 0.936 14 D HN 0.335 nan 8.370 nan 0.000 0.505 15 D N -0.167 120.160 120.400 -0.121 0.000 2.144 15 D HA -0.074 4.558 4.640 -0.013 0.000 0.199 15 D C 1.534 177.565 176.300 -0.448 0.000 0.984 15 D CA 0.863 54.661 54.000 -0.337 0.000 0.834 15 D CB -0.362 40.104 40.800 -0.556 0.000 0.955 15 D HN 0.266 nan 8.370 nan 0.000 0.465 16 F N 0.009 119.878 119.950 -0.135 0.000 2.367 16 F HA -0.057 4.462 4.527 -0.013 0.000 0.298 16 F C 2.189 177.898 175.800 -0.153 0.000 1.094 16 F CA 0.070 57.963 58.000 -0.177 0.000 1.409 16 F CB -0.011 38.900 39.000 -0.148 0.000 1.064 16 F HN -0.131 nan 8.300 nan 0.000 0.528 17 V N -0.002 119.925 119.914 0.020 0.000 2.358 17 V HA -0.271 3.841 4.120 -0.013 0.000 0.246 17 V C 2.558 178.618 176.094 -0.056 0.000 1.047 17 V CA 1.687 63.925 62.300 -0.102 0.000 1.035 17 V CB -1.132 30.581 31.823 -0.182 0.000 0.658 17 V HN 0.346 nan 8.190 nan 0.000 0.452 18 A N -0.357 122.453 122.820 -0.018 0.000 1.908 18 A HA -0.293 4.019 4.320 -0.013 0.000 0.218 18 A C 2.291 179.849 177.584 -0.044 0.000 1.181 18 A CA 2.430 54.458 52.037 -0.015 0.000 0.627 18 A CB -0.540 18.445 19.000 -0.024 0.000 0.818 18 A HN 0.513 nan 8.150 nan 0.000 0.445 19 M N -0.423 119.136 119.600 -0.067 0.000 2.117 19 M HA -0.138 4.334 4.480 -0.013 0.000 0.262 19 M C 1.955 178.242 176.300 -0.022 0.000 1.065 19 M CA 1.932 57.206 55.300 -0.044 0.000 1.114 19 M CB -0.222 32.377 32.600 -0.002 0.000 1.361 19 M HN 0.221 nan 8.290 nan 0.000 0.408 20 V N 0.959 120.854 119.914 -0.032 0.000 2.295 20 V HA -0.298 3.814 4.120 -0.013 0.000 0.246 20 V C 2.358 178.417 176.094 -0.058 0.000 1.049 20 V CA 1.757 64.026 62.300 -0.052 0.000 1.024 20 V CB -0.662 31.102 31.823 -0.098 0.000 0.648 20 V HN 0.523 nan 8.190 nan 0.000 0.447 21 L N -0.866 120.321 121.223 -0.061 0.000 2.012 21 L HA -0.226 4.106 4.340 -0.013 0.000 0.210 21 L C 2.387 179.233 176.870 -0.041 0.000 1.073 21 L CA 1.675 56.484 54.840 -0.052 0.000 0.748 21 L CB -0.479 41.569 42.059 -0.018 0.000 0.891 21 L HN 0.302 nan 8.230 nan 0.000 0.431 22 L N -0.838 120.363 121.223 -0.038 0.000 2.027 22 L HA -0.181 4.151 4.340 -0.013 0.000 0.206 22 L C 2.804 179.643 176.870 -0.052 0.000 1.074 22 L CA 1.254 56.066 54.840 -0.048 0.000 0.745 22 L CB -0.753 41.266 42.059 -0.068 0.000 0.898 22 L HN 0.232 nan 8.230 nan 0.000 0.433 23 A N -0.052 122.744 122.820 -0.039 0.000 1.969 23 A HA -0.162 4.150 4.320 -0.013 0.000 0.218 23 A C 2.459 180.045 177.584 0.003 0.000 1.169 23 A CA 1.683 53.718 52.037 -0.003 0.000 0.635 23 A CB -0.540 18.497 19.000 0.062 0.000 0.810 23 A HN 0.521 nan 8.150 nan 0.000 0.445 24 S N -0.370 115.318 115.700 -0.020 0.000 2.489 24 S HA 0.019 4.481 4.470 -0.013 0.000 0.228 24 S C 0.682 175.260 174.600 -0.036 0.000 0.995 24 S CA 0.282 58.464 58.200 -0.030 0.000 0.934 24 S CB -0.296 62.871 63.200 -0.055 0.000 0.771 24 S HN 0.485 nan 8.310 nan 0.000 0.522 25 N N 2.818 121.497 118.700 -0.036 0.000 3.301 25 N HA 0.130 4.862 4.740 -0.013 0.000 0.289 25 N C 0.826 176.322 175.510 -0.024 0.000 1.343 25 N CA 0.535 53.564 53.050 -0.036 0.000 1.136 25 N CB 1.049 39.511 38.487 -0.041 0.000 1.402 25 N HN 0.650 nan 8.380 nan 0.000 0.516 26 T N -2.524 112.021 114.554 -0.015 0.000 2.962 26 T HA -0.068 4.274 4.350 -0.013 0.000 0.270 26 T C 1.297 175.993 174.700 -0.007 0.000 1.088 26 T CA 1.012 63.109 62.100 -0.005 0.000 1.127 26 T CB 0.090 68.963 68.868 0.009 0.000 0.883 26 T HN 0.298 nan 8.240 nan 0.000 0.493 27 E N 0.441 120.635 120.200 -0.011 0.000 2.285 27 E HA 0.033 4.375 4.350 -0.013 0.000 0.194 27 E C 1.900 178.494 176.600 -0.010 0.000 0.997 27 E CA 0.598 56.992 56.400 -0.009 0.000 0.845 27 E CB 0.123 29.817 29.700 -0.010 0.000 0.782 27 E HN 0.356 nan 8.360 nan 0.000 0.491 28 K N -0.549 119.843 120.400 -0.014 0.000 2.350 28 K HA 0.150 4.462 4.320 -0.013 0.000 0.196 28 K C -0.247 176.342 176.600 -0.019 0.000 1.084 28 K CA 0.249 56.527 56.287 -0.015 0.000 0.967 28 K CB 1.319 33.809 32.500 -0.015 0.000 0.950 28 K HN -0.178 nan 8.250 nan 0.000 0.512 29 V N 1.359 121.260 119.914 -0.022 0.000 2.588 29 V HA 0.399 4.511 4.120 -0.013 0.000 0.304 29 V C -0.933 175.141 176.094 -0.033 0.000 1.042 29 V CA -1.014 61.268 62.300 -0.031 0.000 0.877 29 V CB 1.873 33.673 31.823 -0.039 0.000 0.996 29 V HN 0.027 nan 8.190 nan 0.000 0.425 30 R N 4.202 124.680 120.500 -0.037 0.000 2.247 30 R HA 0.454 4.786 4.340 -0.013 0.000 0.329 30 R C -1.043 175.211 176.300 -0.078 0.000 1.014 30 R CA -0.768 55.312 56.100 -0.034 0.000 0.907 30 R CB 0.823 31.114 30.300 -0.016 0.000 1.146 30 R HN 0.586 nan 8.270 nan 0.000 0.499 31 L N 7.715 128.858 121.223 -0.133 0.000 2.363 31 L HA 0.174 4.506 4.340 -0.013 0.000 0.286 31 L C 0.710 177.381 176.870 -0.330 0.000 1.106 31 L CA 0.338 54.995 54.840 -0.306 0.000 0.859 31 L CB 0.588 42.357 42.059 -0.483 0.000 1.223 31 L HN 0.758 nan 8.230 nan 0.000 0.446 32 I N 1.586 122.034 120.570 -0.204 0.000 3.793 32 I HA 0.595 4.757 4.170 -0.013 0.000 0.315 32 I C 0.711 176.816 176.117 -0.020 0.000 1.275 32 I CA 0.183 61.443 61.300 -0.067 0.000 1.214 32 I CB -0.275 37.713 38.000 -0.021 0.000 1.018 32 I HN 0.598 nan 8.210 nan 0.000 0.439 33 G N 0.707 109.412 108.800 -0.159 0.000 2.338 33 G HA2 0.644 4.596 3.960 -0.013 0.000 0.295 33 G HA3 0.644 4.596 3.960 -0.013 0.000 0.295 33 G C -2.062 172.836 174.900 -0.004 0.000 1.461 33 G CA -0.166 44.964 45.100 0.050 0.000 0.817 33 G HN 0.466 nan 8.290 nan 0.000 0.556 34 A N -0.411 122.527 122.820 0.198 0.000 2.572 34 A HA 0.973 5.285 4.320 -0.013 0.000 0.295 34 A C -0.852 176.838 177.584 0.178 0.000 1.072 34 A CA -0.348 51.804 52.037 0.192 0.000 0.691 34 A CB 1.537 20.740 19.000 0.338 0.000 1.291 34 A HN 2.156 nan 8.150 nan 0.000 0.404 35 L N -1.079 120.198 121.223 0.091 0.000 2.388 35 L HA 0.942 5.274 4.340 -0.013 0.000 0.264 35 L C -0.690 176.053 176.870 -0.213 0.000 0.998 35 L CA -0.740 54.107 54.840 0.012 0.000 0.817 35 L CB 1.663 43.713 42.059 -0.016 0.000 1.338 35 L HN 0.745 nan 8.230 nan 0.000 0.414 36 C N 1.114 120.294 119.300 -0.199 0.000 2.408 36 C HA 0.835 5.287 4.460 -0.013 0.000 0.321 36 C C 0.169 175.033 174.990 -0.210 0.000 1.245 36 C CA 0.218 58.991 59.018 -0.409 0.000 1.523 36 C CB 1.518 29.141 27.740 -0.195 0.000 2.178 36 C HN 0.972 nan 8.230 nan 0.000 0.488 37 T N 3.272 117.669 114.554 -0.263 0.000 2.855 37 T HA 0.216 4.558 4.350 -0.013 0.000 0.281 37 T C -0.103 174.483 174.700 -0.191 0.000 1.007 37 T CA -0.071 61.910 62.100 -0.199 0.000 1.009 37 T CB 1.360 70.068 68.868 -0.266 0.000 0.983 37 T HN 0.721 nan 8.240 nan 0.000 0.455 38 D N 1.579 121.939 120.400 -0.066 0.000 2.977 38 D HA 0.353 4.986 4.640 -0.013 0.000 0.241 38 D C 0.919 177.247 176.300 0.047 0.000 1.206 38 D CA -0.145 53.873 54.000 0.030 0.000 0.902 38 D CB -0.345 40.539 40.800 0.141 0.000 1.131 38 D HN 0.583 nan 8.370 nan 0.000 0.447 39 A N 0.191 122.804 122.820 -0.345 0.000 2.383 39 A HA 0.096 4.408 4.320 -0.013 0.000 0.225 39 A C 1.401 178.701 177.584 -0.473 0.000 1.946 39 A CA -0.089 51.558 52.037 -0.650 0.000 0.739 39 A CB -0.187 17.954 19.000 -1.433 0.000 1.405 39 A HN 0.212 nan 8.150 nan 0.000 0.548 40 D N -0.037 119.787 120.400 -0.960 0.000 2.676 40 D HA 0.294 4.927 4.640 -0.013 0.000 0.239 40 D C -0.256 175.808 176.300 -0.393 0.000 1.213 40 D CA 0.490 53.867 54.000 -1.039 0.000 0.835 40 D CB -0.582 39.383 40.800 -1.393 0.000 1.009 40 D HN 0.621 nan 8.370 nan 0.000 0.479 41 C N -3.347 115.828 119.300 -0.208 0.000 3.231 41 C HA 0.545 4.997 4.460 -0.013 0.000 0.343 41 C C -0.813 174.182 174.990 0.009 0.000 1.349 41 C CA -1.213 57.774 59.018 -0.051 0.000 1.209 41 C CB 0.456 28.186 27.740 -0.016 0.000 1.475 41 C HN -0.054 nan 8.230 nan 0.000 0.460 42 F N 1.357 121.341 119.950 0.057 0.000 2.404 42 F HA 0.455 4.974 4.527 -0.013 0.000 0.358 42 F C 1.489 177.340 175.800 0.084 0.000 1.120 42 F CA 0.107 58.150 58.000 0.072 0.000 1.144 42 F CB 1.120 40.167 39.000 0.077 0.000 1.133 42 F HN 0.967 nan 8.300 nan 0.000 0.495 43 V N 1.889 121.845 119.914 0.069 0.000 2.363 43 V HA -0.235 3.877 4.120 -0.013 0.000 0.254 43 V C 2.265 178.442 176.094 0.139 0.000 1.074 43 V CA 2.548 64.894 62.300 0.077 0.000 1.069 43 V CB -0.209 31.636 31.823 0.036 0.000 0.659 43 V HN 0.808 nan 8.190 nan 0.000 0.455 44 E N 0.216 120.486 120.200 0.118 0.000 2.077 44 E HA -0.176 4.166 4.350 -0.013 0.000 0.193 44 E C 2.064 178.814 176.600 0.250 0.000 0.989 44 E CA 1.563 58.059 56.400 0.161 0.000 0.800 44 E CB -0.555 29.208 29.700 0.105 0.000 0.746 44 E HN 0.696 nan 8.360 nan 0.000 0.452 45 N N 0.187 119.000 118.700 0.188 0.000 2.171 45 N HA -0.086 4.646 4.740 -0.013 0.000 0.184 45 N C 1.948 177.594 175.510 0.226 0.000 1.021 45 N CA 1.243 54.401 53.050 0.180 0.000 0.854 45 N CB -0.600 37.966 38.487 0.132 0.000 0.994 45 N HN 0.230 nan 8.380 nan 0.000 0.426 46 G N 0.540 109.501 108.800 0.267 0.000 2.418 46 G HA2 -0.252 3.700 3.960 -0.013 0.000 0.217 46 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.217 46 G C 1.393 176.547 174.900 0.422 0.000 1.158 46 G CA 0.306 45.645 45.100 0.397 0.000 0.771 46 G HN 0.299 nan 8.290 nan 0.000 0.545 47 F N 1.920 121.988 119.950 0.196 0.000 2.102 47 F HA -0.060 4.459 4.527 -0.014 0.000 0.298 47 F C 2.420 178.336 175.800 0.195 0.000 1.105 47 F CA 1.712 59.835 58.000 0.205 0.000 1.239 47 F CB -0.212 38.904 39.000 0.194 0.000 0.991 47 F HN 0.044 nan 8.300 nan 0.000 0.474 48 N N 0.521 119.360 118.700 0.232 0.000 2.120 48 N HA -0.152 4.580 4.740 -0.013 0.000 0.188 48 N C 2.026 177.365 175.510 -0.285 0.000 1.024 48 N CA 1.709 54.813 53.050 0.090 0.000 0.852 48 N CB -0.495 38.143 38.487 0.251 0.000 1.003 48 N HN 0.260 nan 8.380 nan 0.000 0.424 49 V N 0.952 120.743 119.914 -0.205 0.000 2.427 49 V HA -0.171 3.941 4.120 -0.013 0.000 0.248 49 V C 2.173 177.940 176.094 -0.544 0.000 1.051 49 V CA 1.625 63.653 62.300 -0.453 0.000 1.048 49 V CB -0.867 30.570 31.823 -0.644 0.000 0.666 49 V HN 0.335 nan 8.190 nan 0.000 0.456 50 T N 0.423 114.827 114.554 -0.249 0.000 2.720 50 T HA -0.142 4.200 4.350 -0.013 0.000 0.268 50 T C 1.913 176.291 174.700 -0.536 0.000 1.037 50 T CA 1.645 63.674 62.100 -0.117 0.000 1.144 50 T CB -0.640 68.336 68.868 0.179 0.000 0.864 50 T HN 0.618 nan 8.240 nan 0.000 0.444 51 G N 1.448 109.598 108.800 -1.085 0.000 2.402 51 G HA2 -0.172 3.780 3.960 -0.013 0.000 0.216 51 G HA3 -0.172 3.780 3.960 -0.013 0.000 0.216 51 G C 1.610 175.621 174.900 -1.482 0.000 1.162 51 G CA 0.568 44.442 45.100 -2.042 0.000 0.777 51 G HN 0.424 nan 8.290 nan 0.000 0.539 52 K N -0.183 119.510 120.400 -1.178 0.000 2.097 52 K HA 0.054 4.366 4.320 -0.013 0.000 0.206 52 K C 2.403 178.747 176.600 -0.427 0.000 1.049 52 K CA 0.819 56.719 56.287 -0.646 0.000 0.933 52 K CB -0.188 32.042 32.500 -0.449 0.000 0.717 52 K HN 0.334 nan 8.250 nan 0.000 0.442 53 I N 0.871 121.186 120.570 -0.425 0.000 2.233 53 I HA -0.257 3.905 4.170 -0.013 0.000 0.243 53 I C 2.621 178.616 176.117 -0.204 0.000 1.093 53 I CA 0.924 62.059 61.300 -0.275 0.000 1.380 53 I CB -0.138 37.712 38.000 -0.249 0.000 1.067 53 I HN 0.225 nan 8.210 nan 0.000 0.413 54 M N 0.188 119.631 119.600 -0.263 0.000 2.108 54 M HA -0.278 4.194 4.480 -0.013 0.000 0.261 54 M C 2.422 178.622 176.300 -0.166 0.000 1.066 54 M CA 2.033 57.199 55.300 -0.223 0.000 1.107 54 M CB -0.220 32.079 32.600 -0.502 0.000 1.356 54 M HN 0.350 nan 8.290 nan 0.000 0.406 55 C N 0.157 119.331 119.300 -0.210 0.000 2.450 55 C HA -0.072 4.380 4.460 -0.013 0.000 0.279 55 C C 2.610 177.590 174.990 -0.017 0.000 1.335 55 C CA 0.685 59.660 59.018 -0.071 0.000 1.749 55 C CB -1.175 26.539 27.740 -0.044 0.000 1.963 55 C HN 0.720 nan 8.230 nan 0.000 0.501 56 L N 0.328 121.508 121.223 -0.072 0.000 2.017 56 L HA -0.208 4.124 4.340 -0.013 0.000 0.208 56 L C 2.471 179.332 176.870 -0.016 0.000 1.073 56 L CA 1.893 56.704 54.840 -0.049 0.000 0.745 56 L CB -0.293 41.717 42.059 -0.083 0.000 0.894 56 L HN 0.325 nan 8.230 nan 0.000 0.432 57 M N -1.524 118.071 119.600 -0.008 0.000 2.099 57 M HA -0.219 4.253 4.480 -0.013 0.000 0.262 57 M C 2.356 178.685 176.300 0.049 0.000 1.067 57 M CA 1.622 56.935 55.300 0.022 0.000 1.124 57 M CB -0.900 31.722 32.600 0.037 0.000 1.353 57 M HN 0.383 nan 8.290 nan 0.000 0.410 58 H N 0.617 119.674 119.070 -0.021 0.000 2.387 58 H HA -0.119 4.429 4.556 -0.013 0.000 0.299 58 H C 0.943 176.267 175.328 -0.006 0.000 1.099 58 H CA 1.319 57.362 56.048 -0.010 0.000 1.315 58 H CB 0.111 29.857 29.762 -0.026 0.000 1.380 58 H HN 0.313 nan 8.280 nan 0.000 0.513 59 N N 0.596 119.298 118.700 0.003 0.000 2.449 59 N HA -0.043 4.689 4.740 -0.013 0.000 0.191 59 N C 0.085 175.563 175.510 -0.054 0.000 1.161 59 N CA 0.375 53.402 53.050 -0.040 0.000 0.863 59 N CB 0.016 38.511 38.487 0.015 0.000 0.980 59 N HN 0.503 nan 8.380 nan 0.000 0.458 60 N N -0.729 117.941 118.700 -0.050 0.000 2.082 60 N HA 0.207 4.939 4.740 -0.013 0.000 0.228 60 N C -0.322 175.173 175.510 -0.025 0.000 1.341 60 N CA -0.042 52.989 53.050 -0.031 0.000 0.873 60 N CB 0.973 39.454 38.487 -0.010 0.000 1.137 60 N HN 0.143 nan 8.380 nan 0.000 0.505 61 M N -2.328 117.245 119.600 -0.046 0.000 2.949 61 M HA 0.446 4.918 4.480 -0.013 0.000 0.270 61 M C -1.961 174.305 176.300 -0.055 0.000 1.221 61 M CA -0.851 54.431 55.300 -0.031 0.000 0.818 61 M CB 1.288 33.889 32.600 0.000 0.000 1.635 61 M HN -0.290 nan 8.290 nan 0.000 0.492 62 N N 1.406 120.089 118.700 -0.029 0.000 2.415 62 N HA 0.577 5.309 4.740 -0.013 0.000 0.250 62 N C -1.625 173.898 175.510 0.022 0.000 1.127 62 N CA -0.163 52.875 53.050 -0.021 0.000 0.945 62 N CB 0.650 39.133 38.487 -0.007 0.000 1.196 62 N HN 0.536 nan 8.380 nan 0.000 0.499 63 L N 4.571 125.828 121.223 0.057 0.000 2.639 63 L HA 0.497 4.829 4.340 -0.013 0.000 0.264 63 L C -2.681 174.350 176.870 0.268 0.000 0.948 63 L CA -1.720 53.205 54.840 0.141 0.000 0.912 63 L CB 1.700 43.846 42.059 0.146 0.000 1.294 63 L HN 0.316 nan 8.230 nan 0.000 0.412 64 P HA 0.199 nan 4.420 nan 0.000 0.271 64 P C -0.389 177.051 177.300 0.232 0.000 1.218 64 P CA -0.225 63.024 63.100 0.249 0.000 0.780 64 P CB 0.998 32.802 31.700 0.173 0.000 0.901 65 L N 2.862 124.097 121.223 0.020 0.000 2.452 65 L HA 0.289 4.621 4.340 -0.013 0.000 0.267 65 L C 0.651 177.539 176.870 0.029 0.000 1.188 65 L CA -0.052 54.678 54.840 -0.182 0.000 0.821 65 L CB -0.317 41.537 42.059 -0.341 0.000 1.102 65 L HN 0.423 nan 8.230 nan 0.000 0.470 66 F N 0.133 120.094 119.950 0.017 0.000 2.643 66 F HA 0.735 5.254 4.527 -0.013 0.000 0.314 66 F C -2.748 173.102 175.800 0.083 0.000 1.096 66 F CA -2.829 55.195 58.000 0.040 0.000 0.953 66 F CB 0.404 39.421 39.000 0.029 0.000 1.345 66 F HN 0.151 nan 8.300 nan 0.000 0.468 67 P HA 0.426 nan 4.420 nan 0.000 0.275 67 P C -0.937 176.550 177.300 0.312 0.000 1.228 67 P CA 0.029 63.281 63.100 0.253 0.000 0.786 67 P CB 1.898 33.574 31.700 -0.040 0.000 0.927 68 I N 1.246 122.051 120.570 0.392 0.000 2.466 68 I HA 0.528 4.690 4.170 -0.013 0.000 0.289 68 I C 0.526 176.993 176.117 0.582 0.000 1.026 68 I CA -0.510 61.034 61.300 0.406 0.000 1.078 68 I CB 2.327 40.495 38.000 0.279 0.000 1.249 68 I HN 0.379 nan 8.210 nan 0.000 0.429 69 G N 4.541 113.587 108.800 0.410 0.000 2.481 69 G HA2 0.564 4.516 3.960 -0.013 0.000 0.315 69 G HA3 0.564 4.516 3.960 -0.013 0.000 0.315 69 G C -1.160 173.881 174.900 0.236 0.000 1.231 69 G CA -0.697 44.620 45.100 0.361 0.000 0.968 69 G HN 0.447 nan 8.290 nan 0.000 0.482 70 K N 1.077 121.525 120.400 0.080 0.000 2.248 70 K HA 0.374 4.687 4.320 -0.013 0.000 0.281 70 K C 0.168 176.734 176.600 -0.058 0.000 1.054 70 K CA -0.254 56.017 56.287 -0.028 0.000 0.903 70 K CB 1.634 34.010 32.500 -0.206 0.000 1.077 70 K HN 0.413 nan 8.250 nan 0.000 0.474 71 S N 1.738 117.397 115.700 -0.067 0.000 2.565 71 S HA 0.210 4.672 4.470 -0.013 0.000 0.276 71 S C 0.880 175.428 174.600 -0.086 0.000 1.326 71 S CA -0.447 57.688 58.200 -0.108 0.000 1.045 71 S CB 0.969 64.105 63.200 -0.107 0.000 0.918 71 S HN 0.688 nan 8.310 nan 0.000 0.505 72 A N 3.912 126.656 122.820 -0.127 0.000 2.251 72 A HA 0.565 4.877 4.320 -0.013 0.000 0.209 72 A C 1.057 178.628 177.584 -0.020 0.000 1.187 72 A CA 0.320 52.312 52.037 -0.075 0.000 0.823 72 A CB -0.830 18.110 19.000 -0.101 0.000 0.846 72 A HN 1.196 nan 8.150 nan 0.000 0.486 73 A N 0.916 123.737 122.820 0.001 0.000 2.561 73 A HA 0.444 4.756 4.320 -0.013 0.000 0.234 73 A C 0.815 178.534 177.584 0.224 0.000 1.055 73 A CA 0.898 53.007 52.037 0.121 0.000 0.756 73 A CB -0.337 18.784 19.000 0.202 0.000 0.986 73 A HN 0.815 nan 8.150 nan 0.000 0.505 74 T N -0.225 114.412 114.554 0.138 0.000 2.885 74 T HA 0.725 5.067 4.350 -0.013 0.000 0.285 74 T C 0.017 174.521 174.700 -0.326 0.000 1.019 74 T CA -0.134 61.984 62.100 0.031 0.000 1.010 74 T CB 1.600 70.451 68.868 -0.027 0.000 1.022 74 T HN 1.533 nan 8.240 nan 0.000 0.466 75 A N 1.859 124.288 122.820 -0.653 0.000 2.407 75 A HA 0.547 4.859 4.320 -0.013 0.000 0.248 75 A C 1.171 178.263 177.584 -0.819 0.000 1.082 75 A CA -0.635 50.501 52.037 -1.501 0.000 0.785 75 A CB 0.139 18.446 19.000 -1.156 0.000 1.020 75 A HN 0.843 nan 8.150 nan 0.000 0.489 76 V N 1.713 121.125 119.914 -0.836 0.000 2.436 76 V HA 0.044 4.156 4.120 -0.013 0.000 0.240 76 V C 0.379 176.186 176.094 -0.479 0.000 1.040 76 V CA 1.093 63.103 62.300 -0.482 0.000 1.052 76 V CB -0.344 31.251 31.823 -0.380 0.000 0.707 76 V HN 0.821 nan 8.190 nan 0.000 0.469 77 N N 0.603 118.939 118.700 -0.608 0.000 2.576 77 N HA 0.366 5.098 4.740 -0.013 0.000 0.269 77 N C -2.959 172.407 175.510 -0.240 0.000 1.058 77 N CA -1.155 51.630 53.050 -0.443 0.000 0.860 77 N CB 1.909 39.909 38.487 -0.812 0.000 1.249 77 N HN 0.175 nan 8.380 nan 0.000 0.525 78 P HA 0.094 nan 4.420 nan 0.000 0.268 78 P C -0.064 177.498 177.300 0.436 0.000 1.208 78 P CA 0.144 63.396 63.100 0.252 0.000 0.777 78 P CB 0.451 32.250 31.700 0.165 0.000 0.875 79 F N 2.193 122.341 119.950 0.331 0.000 2.440 79 F HA 0.244 4.764 4.527 -0.011 0.000 0.323 79 F C -1.411 174.185 175.800 -0.339 0.000 1.192 79 F CA -1.489 56.394 58.000 -0.194 0.000 1.252 79 F CB -0.743 38.154 39.000 -0.172 0.000 1.214 79 F HN 0.223 nan 8.300 nan 0.000 0.578 80 P HA 0.114 nan 4.420 nan 0.000 0.267 80 P C 0.363 177.483 177.300 -0.301 0.000 1.205 80 P CA 0.406 63.146 63.100 -0.600 0.000 0.765 80 P CB 0.500 31.379 31.700 -1.369 0.000 0.828 81 K N 3.152 123.472 120.400 -0.134 0.000 2.059 81 K HA -0.287 4.025 4.320 -0.013 0.000 0.212 81 K C 2.127 178.725 176.600 -0.004 0.000 1.050 81 K CA 2.753 59.022 56.287 -0.030 0.000 0.927 81 K CB -2.074 30.422 32.500 -0.007 0.000 0.714 81 K HN 0.590 nan 8.250 nan 0.000 0.447 82 E N -0.173 120.008 120.200 -0.032 0.000 2.130 82 E HA -0.219 4.123 4.350 -0.013 0.000 0.196 82 E C 1.905 178.655 176.600 0.250 0.000 0.998 82 E CA 1.690 58.143 56.400 0.089 0.000 0.806 82 E CB -0.921 28.844 29.700 0.108 0.000 0.738 82 E HN 0.861 nan 8.360 nan 0.000 0.459 83 W N 0.196 121.494 121.300 -0.003 0.000 2.476 83 W HA 0.159 4.810 4.660 -0.014 0.000 0.281 83 W C 2.339 178.822 176.519 -0.060 0.000 1.230 83 W CA 0.479 57.804 57.345 -0.033 0.000 1.287 83 W CB -0.422 28.992 29.460 -0.078 0.000 1.108 83 W HN 0.304 nan 8.180 nan 0.000 0.567 84 R N -0.525 120.070 120.500 0.158 0.000 2.280 84 R HA -0.039 4.293 4.340 -0.013 0.000 0.207 84 R C 1.603 177.947 176.300 0.073 0.000 1.043 84 R CA 1.044 57.181 56.100 0.063 0.000 1.006 84 R CB -0.725 29.605 30.300 0.051 0.000 0.885 84 R HN 0.051 nan 8.270 nan 0.000 0.467 85 C N 0.758 120.115 119.300 0.094 0.000 2.576 85 C HA 0.139 4.591 4.460 -0.013 0.000 0.267 85 C C 2.201 177.243 174.990 0.087 0.000 1.364 85 C CA -0.216 58.852 59.018 0.084 0.000 1.723 85 C CB -0.905 26.883 27.740 0.079 0.000 1.778 85 C HN 0.425 nan 8.230 nan 0.000 0.572 86 L N 1.554 122.834 121.223 0.096 0.000 2.083 86 L HA -0.104 4.228 4.340 -0.013 0.000 0.209 86 L C 2.689 179.624 176.870 0.108 0.000 1.083 86 L CA 2.162 57.060 54.840 0.096 0.000 0.752 86 L CB -1.444 40.675 42.059 0.099 0.000 0.899 86 L HN 0.358 nan 8.230 nan 0.000 0.433 87 A N -0.757 122.147 122.820 0.139 0.000 1.972 87 A HA -0.215 4.097 4.320 -0.013 0.000 0.219 87 A C 2.345 179.982 177.584 0.088 0.000 1.169 87 A CA 1.448 53.587 52.037 0.170 0.000 0.635 87 A CB -0.391 18.753 19.000 0.240 0.000 0.810 87 A HN 0.231 nan 8.150 nan 0.000 0.446 88 K N 0.528 120.977 120.400 0.081 0.000 2.057 88 K HA -0.147 4.165 4.320 -0.013 0.000 0.207 88 K C 1.516 178.140 176.600 0.040 0.000 1.049 88 K CA 1.652 57.976 56.287 0.061 0.000 0.931 88 K CB -0.480 32.057 32.500 0.062 0.000 0.714 88 K HN 0.507 nan 8.250 nan 0.000 0.440 89 N N 0.701 119.426 118.700 0.041 0.000 2.142 89 N HA -0.108 4.624 4.740 -0.013 0.000 0.186 89 N C 1.966 177.477 175.510 0.001 0.000 1.023 89 N CA 1.305 54.370 53.050 0.026 0.000 0.852 89 N CB -0.236 38.272 38.487 0.036 0.000 0.998 89 N HN 0.278 nan 8.380 nan 0.000 0.424 90 M N 0.515 120.110 119.600 -0.009 0.000 2.213 90 M HA -0.147 4.325 4.480 -0.013 0.000 0.263 90 M C 1.421 177.662 176.300 -0.098 0.000 1.062 90 M CA 1.155 56.414 55.300 -0.070 0.000 1.105 90 M CB -0.296 32.232 32.600 -0.120 0.000 1.385 90 M HN -0.041 nan 8.290 nan 0.000 0.417 91 D N 0.730 121.092 120.400 -0.063 0.000 2.218 91 D HA -0.158 4.474 4.640 -0.013 0.000 0.204 91 D C 1.001 177.280 176.300 -0.036 0.000 0.976 91 D CA 1.131 55.099 54.000 -0.054 0.000 0.853 91 D CB 0.012 40.813 40.800 0.002 0.000 0.939 91 D HN 0.250 nan 8.370 nan 0.000 0.481 92 D N -0.628 119.758 120.400 -0.024 0.000 2.369 92 D HA 0.069 4.701 4.640 -0.013 0.000 0.211 92 D C 0.600 176.885 176.300 -0.025 0.000 1.077 92 D CA -0.114 53.877 54.000 -0.015 0.000 0.842 92 D CB -0.284 40.516 40.800 0.000 0.000 0.947 92 D HN 0.446 nan 8.370 nan 0.000 0.509 93 M N 0.355 119.929 119.600 -0.043 0.000 2.239 93 M HA 0.202 4.674 4.480 -0.013 0.000 0.348 93 M C -1.603 174.669 176.300 -0.047 0.000 1.239 93 M CA -0.917 54.355 55.300 -0.046 0.000 1.114 93 M CB 0.905 33.467 32.600 -0.062 0.000 1.641 93 M HN -0.343 nan 8.290 nan 0.000 0.453 94 P HA -0.189 nan 4.420 nan 0.000 0.216 94 P C 1.407 178.681 177.300 -0.043 0.000 1.150 94 P CA 1.476 64.556 63.100 -0.034 0.000 0.837 94 P CB -0.094 31.590 31.700 -0.026 0.000 0.786 95 I N -0.778 119.760 120.570 -0.053 0.000 2.756 95 I HA -0.112 4.050 4.170 -0.013 0.000 0.262 95 I C 2.087 178.158 176.117 -0.076 0.000 1.225 95 I CA 1.076 62.341 61.300 -0.059 0.000 1.472 95 I CB -0.551 37.412 38.000 -0.062 0.000 1.094 95 I HN -0.156 nan 8.210 nan 0.000 0.454 96 L N -0.168 121.000 121.223 -0.091 0.000 2.628 96 L HA 0.184 4.516 4.340 -0.013 0.000 0.229 96 L C 0.576 177.395 176.870 -0.085 0.000 1.137 96 L CA 0.142 54.911 54.840 -0.118 0.000 0.909 96 L CB -0.293 41.666 42.059 -0.167 0.000 1.137 96 L HN 0.171 nan 8.230 nan 0.000 0.470 97 N N 0.577 119.245 118.700 -0.053 0.000 2.497 97 N HA 0.308 5.040 4.740 -0.013 0.000 0.284 97 N C -0.066 175.434 175.510 -0.017 0.000 1.459 97 N CA -0.053 52.981 53.050 -0.027 0.000 0.899 97 N CB 1.293 39.769 38.487 -0.018 0.000 1.316 97 N HN 0.187 nan 8.380 nan 0.000 0.500 98 I N 1.599 122.155 120.570 -0.023 0.000 2.533 98 I HA 0.084 4.246 4.170 -0.013 0.000 0.284 98 I C -1.113 175.002 176.117 -0.003 0.000 1.109 98 I CA -1.534 59.756 61.300 -0.016 0.000 1.412 98 I CB 1.019 39.006 38.000 -0.022 0.000 1.396 98 I HN -0.188 nan 8.210 nan 0.000 0.543 99 P HA -0.264 nan 4.420 nan 0.000 0.216 99 P C 1.270 178.578 177.300 0.014 0.000 1.157 99 P CA 1.499 64.604 63.100 0.008 0.000 0.880 99 P CB 0.051 31.753 31.700 0.004 0.000 0.791 100 E N -1.086 119.120 120.200 0.009 0.000 2.153 100 E HA -0.209 4.133 4.350 -0.013 0.000 0.194 100 E C 1.481 178.098 176.600 0.028 0.000 0.988 100 E CA 1.202 57.611 56.400 0.015 0.000 0.811 100 E CB -0.777 28.928 29.700 0.008 0.000 0.746 100 E HN 0.225 nan 8.360 nan 0.000 0.466 101 N N 0.734 119.447 118.700 0.022 0.000 2.290 101 N HA -0.046 4.686 4.740 -0.013 0.000 0.179 101 N C 1.970 177.519 175.510 0.064 0.000 1.016 101 N CA 1.134 54.202 53.050 0.030 0.000 0.871 101 N CB -0.098 38.385 38.487 -0.006 0.000 0.987 101 N HN 0.087 nan 8.380 nan 0.000 0.431 102 V N 1.792 121.742 119.914 0.061 0.000 2.427 102 V HA -0.166 3.946 4.120 -0.013 0.000 0.248 102 V C 2.403 178.563 176.094 0.111 0.000 1.051 102 V CA 1.440 63.806 62.300 0.109 0.000 1.048 102 V CB -0.478 31.389 31.823 0.073 0.000 0.666 102 V HN 0.358 nan 8.190 nan 0.000 0.456 103 E N 0.139 120.377 120.200 0.064 0.000 2.058 103 E HA -0.284 4.058 4.350 -0.013 0.000 0.194 103 E C 2.193 178.823 176.600 0.051 0.000 0.997 103 E CA 1.713 58.138 56.400 0.041 0.000 0.801 103 E CB -0.153 29.563 29.700 0.027 0.000 0.746 103 E HN 0.450 nan 8.360 nan 0.000 0.450 104 L N 0.790 122.059 121.223 0.077 0.000 2.046 104 L HA -0.139 4.193 4.340 -0.013 0.000 0.208 104 L C 2.071 179.021 176.870 0.133 0.000 1.077 104 L CA 1.918 56.809 54.840 0.085 0.000 0.747 104 L CB -0.821 41.296 42.059 0.098 0.000 0.896 104 L HN 0.418 nan 8.230 nan 0.000 0.432 105 W N 0.383 121.643 121.300 -0.067 0.000 2.358 105 W HA -0.232 4.420 4.660 -0.013 0.000 0.303 105 W C 1.835 178.317 176.519 -0.062 0.000 1.208 105 W CA 1.192 58.483 57.345 -0.089 0.000 1.274 105 W CB 0.044 29.443 29.460 -0.101 0.000 1.138 105 W HN 0.253 nan 8.180 nan 0.000 0.515 106 D N 0.394 120.738 120.400 -0.094 0.000 2.149 106 D HA -0.228 4.404 4.640 -0.013 0.000 0.198 106 D C 1.914 178.095 176.300 -0.197 0.000 0.990 106 D CA 1.580 55.456 54.000 -0.208 0.000 0.839 106 D CB -0.428 40.321 40.800 -0.085 0.000 0.948 106 D HN 0.260 nan 8.370 nan 0.000 0.460 107 K N 0.761 121.093 120.400 -0.113 0.000 2.155 107 K HA -0.050 4.262 4.320 -0.013 0.000 0.203 107 K C 1.981 178.508 176.600 -0.122 0.000 1.052 107 K CA 0.705 56.937 56.287 -0.092 0.000 0.948 107 K CB 0.075 32.551 32.500 -0.039 0.000 0.728 107 K HN 0.269 nan 8.250 nan 0.000 0.448 108 I N -2.586 117.894 120.570 -0.150 0.000 3.956 108 I HA 0.165 4.327 4.170 -0.013 0.000 0.333 108 I C 1.515 177.448 176.117 -0.308 0.000 1.302 108 I CA -0.152 61.058 61.300 -0.150 0.000 1.122 108 I CB 0.302 38.277 38.000 -0.042 0.000 1.013 108 I HN -0.116 nan 8.210 nan 0.000 0.405 109 K N 2.857 122.935 120.400 -0.536 0.000 2.026 109 K HA -0.059 4.253 4.320 -0.013 0.000 0.208 109 K C 2.150 178.548 176.600 -0.338 0.000 1.048 109 K CA 2.201 58.051 56.287 -0.727 0.000 0.929 109 K CB -0.467 31.558 32.500 -0.793 0.000 0.713 109 K HN 0.413 nan 8.250 nan 0.000 0.439 110 A N 0.689 123.360 122.820 -0.249 0.000 1.917 110 A HA -0.262 4.050 4.320 -0.013 0.000 0.219 110 A C 2.203 179.674 177.584 -0.187 0.000 1.182 110 A CA 2.164 54.094 52.037 -0.179 0.000 0.633 110 A CB -0.783 18.132 19.000 -0.143 0.000 0.819 110 A HN 0.642 nan 8.150 nan 0.000 0.448 111 E N -0.201 119.884 120.200 -0.192 0.000 2.047 111 E HA -0.179 4.163 4.350 -0.013 0.000 0.191 111 E C 1.877 178.217 176.600 -0.433 0.000 0.987 111 E CA 1.326 57.574 56.400 -0.253 0.000 0.799 111 E CB -0.122 29.488 29.700 -0.151 0.000 0.752 111 E HN 0.624 nan 8.360 nan 0.000 0.449 112 N N 0.931 119.513 118.700 -0.196 0.000 2.188 112 N HA -0.169 4.564 4.740 -0.013 0.000 0.184 112 N C 1.547 177.122 175.510 0.108 0.000 1.018 112 N CA 1.433 54.503 53.050 0.033 0.000 0.858 112 N CB -0.211 38.506 38.487 0.383 0.000 0.989 112 N HN 0.481 nan 8.380 nan 0.000 0.426 113 E N 1.084 121.319 120.200 0.058 0.000 2.472 113 E HA -0.092 4.250 4.350 -0.013 0.000 0.200 113 E C 0.961 177.449 176.600 -0.186 0.000 1.046 113 E CA 0.799 57.125 56.400 -0.123 0.000 0.871 113 E CB -0.088 29.533 29.700 -0.133 0.000 0.806 113 E HN 0.269 nan 8.360 nan 0.000 0.533 114 K N -0.055 120.212 120.400 -0.221 0.000 2.379 114 K HA 0.080 4.392 4.320 -0.013 0.000 0.194 114 K C -0.294 176.239 176.600 -0.112 0.000 1.031 114 K CA -0.133 56.041 56.287 -0.190 0.000 1.037 114 K CB 0.197 32.571 32.500 -0.210 0.000 0.824 114 K HN 0.057 nan 8.250 nan 0.000 0.516 115 Y N 1.925 122.229 120.300 0.008 0.000 2.379 115 Y HA 0.035 4.577 4.550 -0.013 0.000 0.337 115 Y C 0.761 176.644 175.900 -0.027 0.000 1.238 115 Y CA -0.631 57.480 58.100 0.017 0.000 1.405 115 Y CB 0.365 38.866 38.460 0.070 0.000 1.310 115 Y HN -0.105 nan 8.280 nan 0.000 0.569 116 E N 1.243 121.533 120.200 0.150 0.000 2.113 116 E HA 0.230 4.572 4.350 -0.013 0.000 0.273 116 E C 0.934 177.509 176.600 -0.043 0.000 0.924 116 E CA -0.161 56.240 56.400 0.001 0.000 0.764 116 E CB 1.446 31.121 29.700 -0.041 0.000 1.104 116 E HN 0.907 nan 8.360 nan 0.000 0.406 117 G N 4.129 112.887 108.800 -0.070 0.000 2.505 117 G HA2 -0.334 3.618 3.960 -0.013 0.000 0.220 117 G HA3 -0.334 3.618 3.960 -0.013 0.000 0.220 117 G C 1.185 175.975 174.900 -0.183 0.000 1.145 117 G CA 0.933 45.980 45.100 -0.088 0.000 0.761 117 G HN 0.573 nan 8.290 nan 0.000 0.571 118 Q N -0.780 118.787 119.800 -0.388 0.000 2.046 118 Q HA -0.115 4.217 4.340 -0.013 0.000 0.200 118 Q C 2.604 178.323 176.000 -0.468 0.000 0.975 118 Q CA 1.448 56.869 55.803 -0.636 0.000 0.836 118 Q CB -0.187 27.664 28.738 -1.479 0.000 0.896 118 Q HN 0.507 nan 8.270 nan 0.000 0.428 119 Q N 0.889 120.460 119.800 -0.381 0.000 2.167 119 Q HA -0.150 4.182 4.340 -0.013 0.000 0.202 119 Q C 1.828 177.859 176.000 0.051 0.000 0.970 119 Q CA 0.900 56.732 55.803 0.047 0.000 0.855 119 Q CB -0.185 28.631 28.738 0.129 0.000 0.911 119 Q HN 0.312 nan 8.270 nan 0.000 0.438 120 L N -0.286 120.917 121.223 -0.033 0.000 2.046 120 L HA -0.107 4.225 4.340 -0.013 0.000 0.208 120 L C 2.000 178.862 176.870 -0.014 0.000 1.077 120 L CA 1.599 56.398 54.840 -0.067 0.000 0.747 120 L CB -0.840 41.136 42.059 -0.138 0.000 0.896 120 L HN 0.452 nan 8.230 nan 0.000 0.432 121 L N -0.101 121.129 121.223 0.011 0.000 2.017 121 L HA -0.108 4.224 4.340 -0.013 0.000 0.208 121 L C 2.491 179.466 176.870 0.174 0.000 1.073 121 L CA 2.165 57.055 54.840 0.084 0.000 0.745 121 L CB -1.186 40.922 42.059 0.081 0.000 0.894 121 L HN 0.280 nan 8.230 nan 0.000 0.432 122 A N -0.769 122.151 122.820 0.166 0.000 1.877 122 A HA -0.211 4.101 4.320 -0.013 0.000 0.216 122 A C 1.993 179.636 177.584 0.098 0.000 1.186 122 A CA 1.876 54.022 52.037 0.181 0.000 0.620 122 A CB -0.879 18.255 19.000 0.223 0.000 0.822 122 A HN 0.541 nan 8.150 nan 0.000 0.443 123 D N 0.053 120.485 120.400 0.053 0.000 2.117 123 D HA -0.098 4.534 4.640 -0.013 0.000 0.197 123 D C 1.949 178.257 176.300 0.014 0.000 0.987 123 D CA 0.941 54.946 54.000 0.009 0.000 0.829 123 D CB -0.371 40.435 40.800 0.011 0.000 0.961 123 D HN 0.438 nan 8.370 nan 0.000 0.460 124 L N 0.211 121.448 121.223 0.024 0.000 2.046 124 L HA -0.142 4.190 4.340 -0.013 0.000 0.208 124 L C 2.484 179.370 176.870 0.027 0.000 1.077 124 L CA 0.633 55.483 54.840 0.017 0.000 0.747 124 L CB -0.274 41.792 42.059 0.012 0.000 0.896 124 L HN -0.038 nan 8.230 nan 0.000 0.432 125 V N -0.395 119.561 119.914 0.069 0.000 2.270 125 V HA -0.286 3.826 4.120 -0.013 0.000 0.245 125 V C 2.386 178.475 176.094 -0.008 0.000 1.043 125 V CA 1.884 64.204 62.300 0.033 0.000 1.014 125 V CB -0.310 31.565 31.823 0.087 0.000 0.645 125 V HN 0.374 nan 8.190 nan 0.000 0.447 126 M N 0.243 119.855 119.600 0.020 0.000 2.229 126 M HA -0.076 4.396 4.480 -0.013 0.000 0.264 126 M C 1.440 177.722 176.300 -0.029 0.000 1.063 126 M CA 1.318 56.603 55.300 -0.024 0.000 1.114 126 M CB -0.327 32.233 32.600 -0.066 0.000 1.387 126 M HN 0.348 nan 8.290 nan 0.000 0.420 127 N N -0.168 118.521 118.700 -0.018 0.000 2.280 127 N HA 0.051 4.783 4.740 -0.013 0.000 0.192 127 N C 0.250 175.756 175.510 -0.007 0.000 1.109 127 N CA 0.125 53.168 53.050 -0.012 0.000 0.855 127 N CB 0.304 38.788 38.487 -0.005 0.000 0.974 127 N HN 0.110 nan 8.380 nan 0.000 0.482 128 S N 0.822 116.515 115.700 -0.011 0.000 2.565 128 S HA 0.077 4.540 4.470 -0.013 0.000 0.276 128 S C 1.324 175.917 174.600 -0.012 0.000 1.326 128 S CA -0.414 57.781 58.200 -0.010 0.000 1.045 128 S CB 1.260 64.451 63.200 -0.015 0.000 0.918 128 S HN 0.058 nan 8.310 nan 0.000 0.505 129 E N 2.390 122.586 120.200 -0.007 0.000 2.031 129 E HA -0.051 4.291 4.350 -0.013 0.000 0.193 129 E C 0.375 176.967 176.600 -0.013 0.000 0.994 129 E CA 1.149 57.545 56.400 -0.007 0.000 0.800 129 E CB -0.100 29.599 29.700 -0.003 0.000 0.752 129 E HN 0.669 nan 8.360 nan 0.000 0.447 130 E N 1.030 121.222 120.200 -0.014 0.000 2.292 130 E HA 0.252 4.594 4.350 -0.013 0.000 0.258 130 E C 0.084 176.668 176.600 -0.027 0.000 1.115 130 E CA -0.433 55.956 56.400 -0.018 0.000 0.929 130 E CB 0.737 30.428 29.700 -0.015 0.000 1.161 130 E HN -0.045 nan 8.360 nan 0.000 0.453 131 K N 0.105 120.485 120.400 -0.032 0.000 2.276 131 K HA 0.264 4.576 4.320 -0.013 0.000 0.259 131 K C -0.380 176.194 176.600 -0.043 0.000 1.001 131 K CA -0.209 56.050 56.287 -0.046 0.000 0.927 131 K CB 0.604 33.076 32.500 -0.046 0.000 0.969 131 K HN 0.118 nan 8.250 nan 0.000 0.490 132 V N 1.616 121.496 119.914 -0.058 0.000 2.604 132 V HA 0.179 4.291 4.120 -0.013 0.000 0.305 132 V C -0.230 175.840 176.094 -0.039 0.000 1.043 132 V CA -0.828 61.445 62.300 -0.044 0.000 0.888 132 V CB 2.031 33.829 31.823 -0.042 0.000 0.995 132 V HN 0.754 nan 8.190 nan 0.000 0.429 133 T N 5.874 120.419 114.554 -0.015 0.000 2.799 133 T HA 0.597 4.939 4.350 -0.013 0.000 0.286 133 T C -0.154 174.558 174.700 0.020 0.000 0.973 133 T CA -0.000 62.106 62.100 0.010 0.000 1.035 133 T CB 0.474 69.360 68.868 0.029 0.000 0.932 133 T HN 0.383 nan 8.240 nan 0.000 0.469 134 I N 2.453 123.046 120.570 0.038 0.000 2.321 134 I HA 0.301 4.463 4.170 -0.013 0.000 0.291 134 I C 0.276 176.435 176.117 0.070 0.000 0.998 134 I CA -0.656 60.678 61.300 0.058 0.000 1.227 134 I CB 1.114 39.168 38.000 0.090 0.000 1.368 134 I HN 0.588 nan 8.210 nan 0.000 0.466 135 C N 8.148 127.483 119.300 0.059 0.000 2.246 135 C HA 0.533 4.985 4.460 -0.013 0.000 0.329 135 C C 0.164 175.192 174.990 0.064 0.000 1.221 135 C CA -0.301 58.756 59.018 0.065 0.000 1.697 135 C CB -0.379 27.387 27.740 0.043 0.000 2.312 135 C HN 0.557 nan 8.230 nan 0.000 0.509 136 V N 7.226 127.184 119.914 0.073 0.000 2.333 136 V HA 0.362 4.474 4.120 -0.013 0.000 0.274 136 V C 1.157 177.290 176.094 0.064 0.000 1.028 136 V CA 0.111 62.450 62.300 0.065 0.000 0.851 136 V CB 1.230 33.091 31.823 0.063 0.000 1.000 136 V HN 0.956 nan 8.190 nan 0.000 0.456 137 T N 0.405 114.988 114.554 0.049 0.000 3.044 137 T HA 0.402 4.744 4.350 -0.013 0.000 0.260 137 T C 0.698 175.402 174.700 0.007 0.000 1.019 137 T CA 0.385 62.508 62.100 0.038 0.000 0.921 137 T CB 0.615 69.496 68.868 0.022 0.000 1.053 137 T HN 0.728 nan 8.240 nan 0.000 0.533 138 G N 1.462 110.256 108.800 -0.010 0.000 3.209 138 G HA2 0.712 4.664 3.960 -0.013 0.000 0.236 138 G HA3 0.712 4.664 3.960 -0.013 0.000 0.236 138 G C -3.045 171.852 174.900 -0.005 0.000 1.329 138 G CA -1.968 43.090 45.100 -0.070 0.000 1.015 138 G HN 0.036 nan 8.290 nan 0.000 0.571 139 P HA 0.219 nan 4.420 nan 0.000 0.271 139 P C 0.415 177.777 177.300 0.103 0.000 1.244 139 P CA -0.220 62.944 63.100 0.106 0.000 0.793 139 P CB 0.762 32.567 31.700 0.175 0.000 0.984 140 L N 0.306 121.619 121.223 0.149 0.000 2.629 140 L HA 0.014 4.346 4.340 -0.013 0.000 0.230 140 L C 1.708 178.651 176.870 0.122 0.000 1.151 140 L CA 0.439 55.337 54.840 0.097 0.000 0.924 140 L CB -0.574 41.510 42.059 0.040 0.000 1.137 140 L HN 0.335 nan 8.230 nan 0.000 0.457 141 S N 0.325 116.133 115.700 0.180 0.000 2.387 141 S HA -0.166 4.296 4.470 -0.013 0.000 0.230 141 S C 1.661 176.357 174.600 0.159 0.000 1.035 141 S CA 1.481 59.801 58.200 0.200 0.000 1.014 141 S CB -0.211 63.171 63.200 0.305 0.000 0.836 141 S HN 0.582 nan 8.310 nan 0.000 0.466 142 N N 1.082 119.843 118.700 0.102 0.000 2.207 142 N HA 0.023 4.755 4.740 -0.013 0.000 0.182 142 N C 1.781 177.355 175.510 0.107 0.000 1.020 142 N CA 0.861 53.953 53.050 0.069 0.000 0.858 142 N CB -0.523 37.962 38.487 -0.004 0.000 0.991 142 N HN 0.246 nan 8.380 nan 0.000 0.427 143 V N 2.012 121.986 119.914 0.101 0.000 2.427 143 V HA -0.143 3.969 4.120 -0.013 0.000 0.248 143 V C 2.558 178.698 176.094 0.076 0.000 1.051 143 V CA 1.659 64.029 62.300 0.116 0.000 1.048 143 V CB -0.917 30.998 31.823 0.154 0.000 0.666 143 V HN 0.259 nan 8.190 nan 0.000 0.456 144 A N -0.794 122.083 122.820 0.095 0.000 1.877 144 A HA -0.293 4.019 4.320 -0.013 0.000 0.216 144 A C 1.974 179.607 177.584 0.082 0.000 1.186 144 A CA 1.981 54.066 52.037 0.080 0.000 0.620 144 A CB -0.988 18.068 19.000 0.093 0.000 0.822 144 A HN 0.727 nan 8.150 nan 0.000 0.443 145 W N 0.173 121.431 121.300 -0.071 0.000 2.338 145 W HA -0.268 4.384 4.660 -0.014 0.000 0.304 145 W C 2.268 178.687 176.519 -0.167 0.000 1.212 145 W CA 2.052 59.341 57.345 -0.092 0.000 1.264 145 W CB -0.486 28.936 29.460 -0.063 0.000 1.142 145 W HN 0.373 nan 8.180 nan 0.000 0.512 146 C N -0.058 119.271 119.300 0.049 0.000 2.446 146 C HA -0.143 4.309 4.460 -0.013 0.000 0.277 146 C C 2.661 177.417 174.990 -0.390 0.000 1.275 146 C CA 1.103 59.902 59.018 -0.365 0.000 1.727 146 C CB -1.415 25.552 27.740 -1.289 0.000 2.010 146 C HN 0.347 nan 8.230 nan 0.000 0.486 147 I N 1.011 121.455 120.570 -0.210 0.000 2.252 147 I HA -0.171 3.991 4.170 -0.013 0.000 0.245 147 I C 2.065 178.126 176.117 -0.094 0.000 1.102 147 I CA 1.470 62.766 61.300 -0.006 0.000 1.385 147 I CB -0.525 37.518 38.000 0.072 0.000 1.064 147 I HN 0.306 nan 8.210 nan 0.000 0.414 148 D N 0.762 121.054 120.400 -0.180 0.000 2.144 148 D HA -0.189 4.443 4.640 -0.013 0.000 0.200 148 D C 2.090 178.168 176.300 -0.371 0.000 0.978 148 D CA 1.209 55.069 54.000 -0.235 0.000 0.833 148 D CB -0.077 40.576 40.800 -0.245 0.000 0.961 148 D HN 0.277 nan 8.370 nan 0.000 0.470 149 K N -0.792 119.249 120.400 -0.599 0.000 2.098 149 K HA -0.060 4.252 4.320 -0.013 0.000 0.203 149 K C 1.197 177.333 176.600 -0.774 0.000 1.051 149 K CA 0.815 56.591 56.287 -0.852 0.000 0.957 149 K CB 0.116 31.764 32.500 -1.420 0.000 0.738 149 K HN 0.158 nan 8.250 nan 0.000 0.447 150 Y N -0.286 119.891 120.300 -0.206 0.000 2.445 150 Y HA 0.256 4.798 4.550 -0.013 0.000 0.247 150 Y C 1.247 177.155 175.900 0.014 0.000 1.129 150 Y CA -0.157 57.906 58.100 -0.062 0.000 1.251 150 Y CB 0.858 39.326 38.460 0.013 0.000 1.176 150 Y HN 0.294 nan 8.280 nan 0.000 0.522 151 G N 1.272 110.140 108.800 0.113 0.000 2.627 151 G HA2 -0.454 3.498 3.960 -0.013 0.000 0.312 151 G HA3 -0.454 3.498 3.960 -0.013 0.000 0.312 151 G C 1.244 176.250 174.900 0.176 0.000 1.299 151 G CA 0.787 45.954 45.100 0.112 0.000 0.989 151 G HN 0.343 nan 8.290 nan 0.000 0.547 152 E N 0.827 121.093 120.200 0.110 0.000 2.267 152 E HA -0.134 4.208 4.350 -0.013 0.000 0.197 152 E C 2.470 179.127 176.600 0.095 0.000 0.998 152 E CA 1.762 58.215 56.400 0.087 0.000 0.830 152 E CB -0.253 29.477 29.700 0.049 0.000 0.751 152 E HN 0.626 nan 8.360 nan 0.000 0.491 153 K N -0.790 119.690 120.400 0.135 0.000 2.283 153 K HA -0.115 4.197 4.320 -0.013 0.000 0.202 153 K C 1.841 178.521 176.600 0.134 0.000 1.048 153 K CA 1.052 57.410 56.287 0.117 0.000 0.948 153 K CB -0.128 32.459 32.500 0.145 0.000 0.742 153 K HN 0.103 nan 8.250 nan 0.000 0.458 154 F N 1.102 121.082 119.950 0.050 0.000 2.243 154 F HA -0.103 4.415 4.527 -0.014 0.000 0.287 154 F C 2.387 178.205 175.800 0.029 0.000 1.067 154 F CA 1.404 59.423 58.000 0.032 0.000 1.304 154 F CB -0.715 38.348 39.000 0.105 0.000 1.087 154 F HN -0.026 nan 8.300 nan 0.000 0.513 155 T N -1.369 113.153 114.554 -0.054 0.000 2.833 155 T HA -0.177 4.165 4.350 -0.013 0.000 0.269 155 T C 2.130 176.731 174.700 -0.164 0.000 1.054 155 T CA 1.450 63.441 62.100 -0.180 0.000 1.135 155 T CB -1.277 67.599 68.868 0.014 0.000 0.869 155 T HN 0.385 nan 8.240 nan 0.000 0.466 156 S N 1.147 116.795 115.700 -0.088 0.000 2.474 156 S HA 0.050 4.512 4.470 -0.013 0.000 0.235 156 S C 1.751 176.293 174.600 -0.097 0.000 0.997 156 S CA 0.224 58.383 58.200 -0.067 0.000 0.949 156 S CB -0.286 62.898 63.200 -0.027 0.000 0.766 156 S HN 0.369 nan 8.310 nan 0.000 0.517 157 K N 1.022 121.325 120.400 -0.162 0.000 2.358 157 K HA 0.353 4.665 4.320 -0.013 0.000 0.197 157 K C -0.277 176.202 176.600 -0.202 0.000 1.025 157 K CA 0.014 56.207 56.287 -0.157 0.000 1.104 157 K CB 0.641 33.054 32.500 -0.144 0.000 0.855 157 K HN 0.294 nan 8.250 nan 0.000 0.531 158 V N 2.169 121.923 119.914 -0.265 0.000 2.406 158 V HA 0.046 4.158 4.120 -0.013 0.000 0.272 158 V C 1.575 177.601 176.094 -0.114 0.000 1.043 158 V CA -0.144 62.014 62.300 -0.236 0.000 0.915 158 V CB 1.532 33.158 31.823 -0.327 0.000 0.988 158 V HN 0.156 nan 8.190 nan 0.000 0.466 159 E N 4.478 124.635 120.200 -0.071 0.000 2.017 159 E HA -0.120 4.222 4.350 -0.013 0.000 0.193 159 E C 0.646 177.242 176.600 -0.006 0.000 0.997 159 E CA 1.766 58.147 56.400 -0.032 0.000 0.804 159 E CB 0.276 29.965 29.700 -0.018 0.000 0.757 159 E HN 0.900 nan 8.360 nan 0.000 0.448 160 E N -2.592 117.615 120.200 0.011 0.000 2.396 160 E HA 0.334 4.676 4.350 -0.013 0.000 0.280 160 E C -1.507 175.129 176.600 0.059 0.000 1.065 160 E CA -0.845 55.586 56.400 0.051 0.000 0.831 160 E CB 0.581 30.338 29.700 0.095 0.000 1.272 160 E HN 0.018 nan 8.360 nan 0.000 0.443 161 C N 1.909 121.255 119.300 0.077 0.000 2.264 161 C HA 0.519 4.971 4.460 -0.013 0.000 0.324 161 C C -0.292 174.767 174.990 0.116 0.000 1.267 161 C CA -0.378 58.688 59.018 0.079 0.000 1.618 161 C CB 0.433 28.205 27.740 0.053 0.000 2.278 161 C HN 0.451 nan 8.230 nan 0.000 0.499 162 V N 6.552 126.549 119.914 0.138 0.000 2.328 162 V HA 0.437 4.549 4.120 -0.013 0.000 0.278 162 V C 0.003 176.198 176.094 0.168 0.000 1.021 162 V CA -0.077 62.334 62.300 0.186 0.000 0.838 162 V CB 0.814 32.785 31.823 0.246 0.000 0.999 162 V HN 0.697 nan 8.190 nan 0.000 0.447 163 I N 5.455 126.142 120.570 0.194 0.000 2.404 163 I HA 0.463 4.625 4.170 -0.013 0.000 0.293 163 I C -0.136 176.126 176.117 0.242 0.000 0.992 163 I CA -0.691 60.717 61.300 0.180 0.000 1.149 163 I CB 1.862 39.950 38.000 0.146 0.000 1.315 163 I HN 0.539 nan 8.210 nan 0.000 0.446 164 M N 6.306 126.019 119.600 0.188 0.000 2.063 164 M HA 0.708 5.180 4.480 -0.013 0.000 0.348 164 M C -0.266 176.140 176.300 0.177 0.000 1.180 164 M CA -0.079 55.339 55.300 0.198 0.000 1.059 164 M CB 0.303 32.987 32.600 0.140 0.000 1.544 164 M HN 0.687 nan 8.290 nan 0.000 0.447 165 G N 2.359 111.275 108.800 0.193 0.000 2.361 165 G HA2 0.555 4.507 3.960 -0.013 0.000 0.299 165 G HA3 0.555 4.507 3.960 -0.013 0.000 0.299 165 G C -0.668 174.317 174.900 0.142 0.000 1.544 165 G CA 0.105 45.308 45.100 0.170 0.000 0.860 165 G HN 1.529 nan 8.290 nan 0.000 0.610 166 G N -1.065 107.780 108.800 0.076 0.000 2.756 166 G HA2 0.553 4.505 3.960 -0.013 0.000 0.678 166 G HA3 0.553 4.505 3.960 -0.013 0.000 0.678 166 G C -0.086 174.793 174.900 -0.034 0.000 1.349 166 G CA 0.668 45.764 45.100 -0.007 0.000 0.847 166 G HN 2.726 nan 8.290 nan 0.000 0.548 167 A N -0.905 121.870 122.820 -0.075 0.000 2.485 167 A HA 0.793 5.105 4.320 -0.013 0.000 0.285 167 A C 0.481 178.010 177.584 -0.093 0.000 1.045 167 A CA 0.543 52.538 52.037 -0.069 0.000 0.792 167 A CB 1.349 20.309 19.000 -0.067 0.000 1.307 167 A HN 1.878 nan 8.150 nan 0.000 0.406 168 V N 1.183 121.042 119.914 -0.092 0.000 2.403 168 V HA 0.074 4.186 4.120 -0.013 0.000 0.239 168 V C 1.103 177.147 176.094 -0.084 0.000 1.041 168 V CA 1.637 63.873 62.300 -0.107 0.000 1.051 168 V CB -0.135 31.618 31.823 -0.117 0.000 0.704 168 V HN 0.772 nan 8.190 nan 0.000 0.472 169 D N -0.030 120.331 120.400 -0.066 0.000 2.431 169 D HA 0.237 4.869 4.640 -0.013 0.000 0.213 169 D C 0.214 176.492 176.300 -0.036 0.000 1.130 169 D CA 0.471 54.441 54.000 -0.051 0.000 0.834 169 D CB 1.163 41.934 40.800 -0.048 0.000 0.985 169 D HN 0.438 nan 8.370 nan 0.000 0.504 170 V N -2.134 117.759 119.914 -0.034 0.000 3.113 170 V HA 0.555 4.667 4.120 -0.013 0.000 0.316 170 V C 0.293 176.381 176.094 -0.010 0.000 1.125 170 V CA -1.388 60.903 62.300 -0.016 0.000 1.026 170 V CB 2.346 34.161 31.823 -0.013 0.000 1.080 170 V HN -0.215 nan 8.190 nan 0.000 0.444 171 R N 0.467 120.979 120.500 0.020 0.000 2.784 171 R HA 0.466 4.798 4.340 -0.013 0.000 0.266 171 R C 0.721 177.031 176.300 0.016 0.000 1.044 171 R CA 0.877 57.004 56.100 0.046 0.000 1.151 171 R CB 0.436 30.812 30.300 0.126 0.000 1.037 171 R HN 1.205 nan 8.270 nan 0.000 0.478 172 G N 0.518 109.294 108.800 -0.041 0.000 2.531 172 G HA2 0.031 3.983 3.960 -0.013 0.000 0.253 172 G HA3 0.031 3.983 3.960 -0.013 0.000 0.253 172 G C -0.276 174.460 174.900 -0.273 0.000 1.439 172 G CA -0.170 44.837 45.100 -0.155 0.000 1.056 172 G HN 0.828 nan 8.290 nan 0.000 0.555 173 N N -2.165 116.242 118.700 -0.488 0.000 2.167 173 N HA 0.069 4.801 4.740 -0.013 0.000 0.234 173 N C -0.623 174.333 175.510 -0.924 0.000 1.312 173 N CA -0.219 52.413 53.050 -0.697 0.000 0.861 173 N CB 0.713 39.162 38.487 -0.063 0.000 1.217 173 N HN 0.171 nan 8.380 nan 0.000 0.504 174 V N 2.006 121.283 119.914 -1.061 0.000 2.304 174 V HA 0.376 4.488 4.120 -0.013 0.000 0.262 174 V C -0.827 174.811 176.094 -0.759 0.000 1.061 174 V CA -0.325 61.330 62.300 -1.075 0.000 0.872 174 V CB -0.797 30.108 31.823 -1.530 0.000 1.077 174 V HN 0.120 nan 8.190 nan 0.000 0.480 175 F N 6.126 126.042 119.950 -0.057 0.000 2.291 175 F HA 0.605 5.123 4.527 -0.015 0.000 0.368 175 F C 0.048 175.845 175.800 -0.006 0.000 1.085 175 F CA -0.471 57.517 58.000 -0.019 0.000 1.165 175 F CB 0.708 39.753 39.000 0.075 0.000 1.429 175 F HN 0.229 nan 8.300 nan 0.000 0.503 176 L N 3.354 124.614 121.223 0.062 0.000 2.333 176 L HA 0.469 4.801 4.340 -0.013 0.000 0.263 176 L C -1.686 175.204 176.870 0.034 0.000 1.014 176 L CA -2.059 52.805 54.840 0.039 0.000 0.820 176 L CB 2.176 44.214 42.059 -0.036 0.000 1.352 176 L HN 0.138 nan 8.230 nan 0.000 0.421 177 P HA -0.164 nan 4.420 nan 0.000 0.217 177 P C 1.172 178.480 177.300 0.014 0.000 1.148 177 P CA 1.180 64.297 63.100 0.028 0.000 0.828 177 P CB 0.223 31.940 31.700 0.028 0.000 0.783 178 S N -2.743 112.961 115.700 0.006 0.000 2.575 178 S HA 0.074 4.536 4.470 -0.013 0.000 0.215 178 S C 0.857 175.445 174.600 -0.020 0.000 0.966 178 S CA 0.107 58.307 58.200 0.000 0.000 0.911 178 S CB -1.115 62.093 63.200 0.013 0.000 0.780 178 S HN 0.222 nan 8.310 nan 0.000 0.514 179 T N -0.225 114.299 114.554 -0.050 0.000 2.949 179 T HA 0.534 4.876 4.350 -0.013 0.000 0.287 179 T C -0.030 174.642 174.700 -0.047 0.000 1.034 179 T CA -0.234 61.810 62.100 -0.093 0.000 1.018 179 T CB 1.661 70.376 68.868 -0.255 0.000 1.135 179 T HN 0.119 nan 8.240 nan 0.000 0.532 180 D N -1.452 118.916 120.400 -0.053 0.000 2.369 180 D HA 0.242 4.874 4.640 -0.013 0.000 0.211 180 D C 1.551 177.868 176.300 0.028 0.000 1.077 180 D CA 0.301 54.296 54.000 -0.009 0.000 0.842 180 D CB -0.532 40.257 40.800 -0.018 0.000 0.947 180 D HN 1.214 nan 8.370 nan 0.000 0.509 181 G N 0.344 109.142 108.800 -0.004 0.000 2.159 181 G HA2 -0.339 3.613 3.960 -0.013 0.000 0.256 181 G HA3 -0.339 3.613 3.960 -0.013 0.000 0.256 181 G C 1.078 175.948 174.900 -0.049 0.000 0.977 181 G CA 0.891 46.026 45.100 0.060 0.000 0.652 181 G HN 0.620 nan 8.290 nan 0.000 0.531 182 T N -2.528 111.969 114.554 -0.095 0.000 3.081 182 T HA 0.664 5.006 4.350 -0.013 0.000 0.250 182 T C 1.164 175.774 174.700 -0.151 0.000 1.100 182 T CA 1.429 63.473 62.100 -0.093 0.000 1.038 182 T CB 0.539 69.366 68.868 -0.068 0.000 0.962 182 T HN 1.614 nan 8.240 nan 0.000 0.516 183 A N 1.014 123.689 122.820 -0.242 0.000 2.282 183 A HA 0.665 4.977 4.320 -0.013 0.000 0.319 183 A C 0.008 177.385 177.584 -0.345 0.000 1.121 183 A CA -0.780 51.103 52.037 -0.257 0.000 0.836 183 A CB 0.980 19.826 19.000 -0.257 0.000 1.146 183 A HN 0.294 nan 8.150 nan 0.000 0.494 184 E N 0.786 120.848 120.200 -0.230 0.000 2.202 184 E HA 0.171 4.513 4.350 -0.013 0.000 0.272 184 E C -0.049 176.456 176.600 -0.159 0.000 0.951 184 E CA -0.673 55.612 56.400 -0.192 0.000 0.813 184 E CB 0.839 30.493 29.700 -0.076 0.000 1.151 184 E HN 0.724 nan 8.360 nan 0.000 0.398 185 W N 3.100 124.335 121.300 -0.108 0.000 2.318 185 W HA -0.225 4.430 4.660 -0.008 0.000 0.313 185 W C 1.844 178.358 176.519 -0.009 0.000 1.221 185 W CA 1.232 58.513 57.345 -0.107 0.000 1.266 185 W CB -0.149 29.235 29.460 -0.127 0.000 1.150 185 W HN 0.568 nan 8.180 nan 0.000 0.496 186 N N -0.112 118.787 118.700 0.331 0.000 2.149 186 N HA -0.172 4.560 4.740 -0.013 0.000 0.188 186 N C 1.464 177.150 175.510 0.294 0.000 1.019 186 N CA 1.626 54.874 53.050 0.331 0.000 0.857 186 N CB -0.644 37.978 38.487 0.226 0.000 0.997 186 N HN 0.051 nan 8.380 nan 0.000 0.426 187 I N -0.308 120.395 120.570 0.221 0.000 2.286 187 I HA -0.188 3.974 4.170 -0.013 0.000 0.245 187 I C 2.045 178.268 176.117 0.176 0.000 1.104 187 I CA 0.667 62.090 61.300 0.206 0.000 1.397 187 I CB -1.413 36.682 38.000 0.158 0.000 1.072 187 I HN 0.100 nan 8.210 nan 0.000 0.417 188 Y N 0.314 120.596 120.300 -0.030 0.000 2.274 188 Y HA -0.286 4.255 4.550 -0.016 0.000 0.290 188 Y C 2.575 178.468 175.900 -0.011 0.000 1.145 188 Y CA 1.327 59.341 58.100 -0.144 0.000 1.203 188 Y CB -0.546 37.633 38.460 -0.469 0.000 0.984 188 Y HN 0.175 nan 8.280 nan 0.000 0.533 189 W N 1.289 122.547 121.300 -0.069 0.000 2.342 189 W HA -0.175 4.477 4.660 -0.013 0.000 0.297 189 W C 0.252 176.726 176.519 -0.075 0.000 1.213 189 W CA 2.240 59.560 57.345 -0.041 0.000 1.251 189 W CB 0.078 29.649 29.460 0.184 0.000 1.136 189 W HN 0.115 nan 8.180 nan 0.000 0.526 190 D N -2.710 117.799 120.400 0.183 0.000 2.527 190 D HA 0.151 4.783 4.640 -0.013 0.000 0.242 190 D C -2.120 174.225 176.300 0.075 0.000 1.285 190 D CA -1.572 52.465 54.000 0.062 0.000 0.886 190 D CB 0.801 41.743 40.800 0.237 0.000 1.402 190 D HN -0.178 nan 8.370 nan 0.000 0.528 191 P HA -0.072 nan 4.420 nan 0.000 0.215 191 P C 1.290 178.625 177.300 0.058 0.000 1.153 191 P CA 1.456 64.576 63.100 0.033 0.000 0.853 191 P CB 0.348 32.034 31.700 -0.023 0.000 0.788 192 A N -0.627 122.208 122.820 0.026 0.000 1.908 192 A HA -0.198 4.114 4.320 -0.013 0.000 0.218 192 A C 2.378 180.002 177.584 0.067 0.000 1.181 192 A CA 2.284 54.344 52.037 0.038 0.000 0.627 192 A CB -1.613 17.393 19.000 0.010 0.000 0.818 192 A HN 0.122 nan 8.150 nan 0.000 0.445 193 S N -0.339 115.410 115.700 0.080 0.000 2.368 193 S HA -0.020 4.442 4.470 -0.013 0.000 0.225 193 S C 2.306 176.965 174.600 0.099 0.000 1.030 193 S CA 1.136 59.394 58.200 0.097 0.000 0.999 193 S CB -0.446 62.833 63.200 0.131 0.000 0.844 193 S HN 0.803 nan 8.310 nan 0.000 0.459 194 A N 1.627 124.529 122.820 0.136 0.000 1.902 194 A HA -0.146 4.166 4.320 -0.013 0.000 0.217 194 A C 2.010 179.745 177.584 0.252 0.000 1.181 194 A CA 1.860 54.008 52.037 0.185 0.000 0.623 194 A CB -0.519 18.662 19.000 0.302 0.000 0.818 194 A HN 0.482 nan 8.150 nan 0.000 0.443 195 K N -0.888 119.641 120.400 0.214 0.000 2.057 195 K HA -0.143 4.169 4.320 -0.013 0.000 0.207 195 K C 2.007 178.707 176.600 0.167 0.000 1.049 195 K CA 1.881 58.298 56.287 0.217 0.000 0.931 195 K CB -0.355 32.230 32.500 0.141 0.000 0.714 195 K HN 0.429 nan 8.250 nan 0.000 0.440 196 T N 0.549 115.163 114.554 0.100 0.000 2.720 196 T HA -0.119 4.223 4.350 -0.013 0.000 0.268 196 T C 1.813 176.537 174.700 0.040 0.000 1.037 196 T CA 1.465 63.601 62.100 0.059 0.000 1.144 196 T CB -0.107 68.785 68.868 0.040 0.000 0.864 196 T HN 0.012 nan 8.240 nan 0.000 0.444 197 V N 0.435 120.353 119.914 0.006 0.000 2.307 197 V HA -0.070 4.042 4.120 -0.013 0.000 0.245 197 V C 2.020 178.046 176.094 -0.112 0.000 1.045 197 V CA 1.580 63.824 62.300 -0.093 0.000 1.024 197 V CB -0.686 30.995 31.823 -0.236 0.000 0.651 197 V HN 0.470 nan 8.190 nan 0.000 0.449 198 F N 0.874 120.874 119.950 0.084 0.000 2.365 198 F HA 0.037 4.557 4.527 -0.011 0.000 0.300 198 F C 2.163 178.002 175.800 0.066 0.000 1.090 198 F CA 1.052 59.109 58.000 0.095 0.000 1.408 198 F CB -0.300 38.776 39.000 0.127 0.000 1.060 198 F HN 0.270 nan 8.300 nan 0.000 0.534 199 G N -1.623 107.270 108.800 0.154 0.000 3.189 199 G HA2 -0.030 3.922 3.960 -0.013 0.000 0.225 199 G HA3 -0.030 3.922 3.960 -0.013 0.000 0.225 199 G C -0.168 174.625 174.900 -0.178 0.000 1.159 199 G CA -0.145 44.863 45.100 -0.154 0.000 0.763 199 G HN 0.269 nan 8.290 nan 0.000 0.549 200 C N 3.380 122.643 119.300 -0.061 0.000 2.627 200 C HA 0.453 4.905 4.460 -0.013 0.000 0.404 200 C C -1.512 173.445 174.990 -0.054 0.000 1.340 200 C CA -2.146 56.846 59.018 -0.042 0.000 1.758 200 C CB 0.607 28.353 27.740 0.010 0.000 2.501 200 C HN 0.288 nan 8.230 nan 0.000 0.588 201 P HA 0.310 nan 4.420 nan 0.000 0.277 201 P C 0.488 177.784 177.300 -0.007 0.000 1.240 201 P CA 0.999 64.072 63.100 -0.046 0.000 0.798 201 P CB 0.912 32.583 31.700 -0.049 0.000 0.979 202 G N 0.356 109.159 108.800 0.006 0.000 2.153 202 G HA2 -0.224 3.728 3.960 -0.013 0.000 0.252 202 G HA3 -0.224 3.728 3.960 -0.013 0.000 0.252 202 G C -0.464 174.448 174.900 0.020 0.000 0.994 202 G CA 0.236 45.346 45.100 0.016 0.000 0.698 202 G HN 0.628 nan 8.290 nan 0.000 0.521 203 L N 0.102 121.343 121.223 0.031 0.000 2.356 203 L HA 0.761 5.093 4.340 -0.013 0.000 0.277 203 L C 0.319 177.234 176.870 0.075 0.000 0.996 203 L CA -1.312 53.549 54.840 0.034 0.000 0.822 203 L CB 1.497 43.577 42.059 0.035 0.000 1.256 203 L HN 0.233 nan 8.230 nan 0.000 0.413 204 R N 4.628 125.180 120.500 0.086 0.000 2.265 204 R HA 0.537 4.869 4.340 -0.013 0.000 0.314 204 R C -0.884 175.515 176.300 0.164 0.000 1.053 204 R CA -0.333 55.865 56.100 0.164 0.000 0.931 204 R CB 0.497 30.869 30.300 0.120 0.000 1.024 204 R HN 0.693 nan 8.270 nan 0.000 0.457 205 R N 4.702 125.346 120.500 0.241 0.000 2.561 205 R HA 0.439 4.771 4.340 -0.013 0.000 0.297 205 R C -0.800 175.661 176.300 0.268 0.000 0.969 205 R CA -0.871 55.347 56.100 0.197 0.000 0.879 205 R CB 1.723 32.114 30.300 0.151 0.000 1.178 205 R HN 0.441 nan 8.270 nan 0.000 0.445 206 I N 3.736 124.420 120.570 0.191 0.000 2.378 206 I HA 0.338 4.500 4.170 -0.013 0.000 0.291 206 I C -0.111 176.064 176.117 0.097 0.000 0.992 206 I CA -0.509 60.856 61.300 0.109 0.000 1.154 206 I CB 1.562 39.564 38.000 0.003 0.000 1.315 206 I HN 0.649 nan 8.210 nan 0.000 0.448 207 M N 6.703 126.315 119.600 0.020 0.000 2.114 207 M HA 0.442 4.914 4.480 -0.013 0.000 0.332 207 M C -1.695 174.531 176.300 -0.124 0.000 1.014 207 M CA -0.516 54.830 55.300 0.077 0.000 0.956 207 M CB 1.092 33.780 32.600 0.145 0.000 1.551 207 M HN 0.302 nan 8.290 nan 0.000 0.427 208 F N 3.793 123.759 119.950 0.026 0.000 2.351 208 F HA 0.292 4.811 4.527 -0.013 0.000 0.362 208 F C 0.770 176.597 175.800 0.046 0.000 1.131 208 F CA -0.195 57.813 58.000 0.013 0.000 1.187 208 F CB 0.688 39.697 39.000 0.015 0.000 1.434 208 F HN 0.560 nan 8.300 nan 0.000 0.553 209 S N 2.424 118.163 115.700 0.065 0.000 2.707 209 S HA 0.420 4.882 4.470 -0.013 0.000 0.276 209 S C 1.236 175.876 174.600 0.068 0.000 1.179 209 S CA -0.879 57.354 58.200 0.054 0.000 0.992 209 S CB 0.991 64.176 63.200 -0.025 0.000 1.030 209 S HN 0.577 nan 8.310 nan 0.000 0.554 210 L N 0.361 121.611 121.223 0.043 0.000 2.261 210 L HA -0.151 4.181 4.340 -0.013 0.000 0.216 210 L C 1.767 178.628 176.870 -0.015 0.000 1.114 210 L CA 1.404 56.262 54.840 0.031 0.000 0.777 210 L CB -1.143 40.918 42.059 0.005 0.000 0.910 210 L HN 0.688 nan 8.230 nan 0.000 0.440 211 D N -0.170 120.217 120.400 -0.022 0.000 2.158 211 D HA -0.192 4.440 4.640 -0.013 0.000 0.197 211 D C 2.287 178.571 176.300 -0.027 0.000 0.995 211 D CA 1.756 55.736 54.000 -0.034 0.000 0.846 211 D CB -0.017 40.754 40.800 -0.048 0.000 0.941 211 D HN 0.415 nan 8.370 nan 0.000 0.456 212 S N -0.869 114.825 115.700 -0.011 0.000 2.460 212 S HA -0.081 4.381 4.470 -0.013 0.000 0.226 212 S C 2.077 176.710 174.600 0.056 0.000 1.057 212 S CA 0.924 59.135 58.200 0.017 0.000 0.948 212 S CB -0.798 62.399 63.200 -0.005 0.000 0.822 212 S HN 0.326 nan 8.310 nan 0.000 0.512 213 T N 0.968 115.577 114.554 0.092 0.000 2.881 213 T HA -0.039 4.303 4.350 -0.013 0.000 0.270 213 T C 1.578 176.209 174.700 -0.116 0.000 1.068 213 T CA 1.359 63.497 62.100 0.064 0.000 1.131 213 T CB -0.809 68.200 68.868 0.235 0.000 0.871 213 T HN 0.275 nan 8.240 nan 0.000 0.479 214 N N 1.917 120.490 118.700 -0.211 0.000 2.364 214 N HA -0.065 4.667 4.740 -0.013 0.000 0.183 214 N C 1.992 177.465 175.510 -0.062 0.000 1.022 214 N CA 1.715 54.527 53.050 -0.396 0.000 0.883 214 N CB -0.641 37.696 38.487 -0.250 0.000 0.965 214 N HN 0.839 nan 8.380 nan 0.000 0.438 215 T N -2.922 111.629 114.554 -0.005 0.000 3.148 215 T HA 0.128 4.471 4.350 -0.013 0.000 0.253 215 T C 0.564 175.302 174.700 0.063 0.000 1.134 215 T CA 0.045 62.171 62.100 0.044 0.000 1.051 215 T CB -0.081 68.808 68.868 0.035 0.000 0.959 215 T HN -0.154 nan 8.240 nan 0.000 0.525 216 V N 3.731 123.686 119.914 0.069 0.000 2.383 216 V HA 0.384 4.496 4.120 -0.013 0.000 0.261 216 V C -2.475 173.633 176.094 0.023 0.000 0.987 216 V CA -2.134 60.192 62.300 0.043 0.000 0.853 216 V CB 0.749 32.568 31.823 -0.007 0.000 1.095 216 V HN 0.298 nan 8.190 nan 0.000 0.461 217 P HA 0.212 nan 4.420 nan 0.000 0.274 217 P C -0.123 176.982 177.300 -0.325 0.000 1.237 217 P CA 0.046 62.998 63.100 -0.246 0.000 0.793 217 P CB 1.923 33.473 31.700 -0.251 0.000 0.977 218 V N 0.595 120.185 119.914 -0.541 0.000 2.408 218 V HA 0.454 4.566 4.120 -0.013 0.000 0.267 218 V C 0.180 176.110 176.094 -0.272 0.000 1.047 218 V CA -0.453 61.533 62.300 -0.524 0.000 0.937 218 V CB -0.054 31.207 31.823 -0.938 0.000 0.999 218 V HN 0.380 nan 8.190 nan 0.000 0.472 219 R N 3.426 123.886 120.500 -0.065 0.000 2.637 219 R HA 0.485 4.817 4.340 -0.013 0.000 0.291 219 R C 1.082 177.437 176.300 0.092 0.000 0.963 219 R CA -0.470 55.628 56.100 -0.005 0.000 0.901 219 R CB 2.069 32.376 30.300 0.012 0.000 1.160 219 R HN 0.803 nan 8.270 nan 0.000 0.457 220 S N 2.730 118.457 115.700 0.046 0.000 2.372 220 S HA -0.135 4.327 4.470 -0.013 0.000 0.227 220 S C -1.011 173.641 174.600 0.087 0.000 1.044 220 S CA 1.674 59.912 58.200 0.064 0.000 1.050 220 S CB -0.713 62.505 63.200 0.029 0.000 0.901 220 S HN 0.557 nan 8.310 nan 0.000 0.447 221 P HA -0.132 nan 4.420 nan 0.000 0.215 221 P C 1.239 178.595 177.300 0.094 0.000 1.153 221 P CA 1.016 64.159 63.100 0.072 0.000 0.853 221 P CB -0.053 31.687 31.700 0.066 0.000 0.788 222 Y N 0.191 120.520 120.300 0.049 0.000 2.163 222 Y HA -0.162 4.380 4.550 -0.013 0.000 0.288 222 Y C 2.055 178.036 175.900 0.135 0.000 1.136 222 Y CA 1.218 59.355 58.100 0.062 0.000 1.147 222 Y CB -1.023 37.505 38.460 0.113 0.000 0.987 222 Y HN -0.307 nan 8.280 nan 0.000 0.509 223 V N 0.973 120.999 119.914 0.187 0.000 2.392 223 V HA -0.356 3.756 4.120 -0.013 0.000 0.249 223 V C 2.141 178.325 176.094 0.151 0.000 1.059 223 V CA 2.349 64.808 62.300 0.265 0.000 1.051 223 V CB -0.760 31.251 31.823 0.313 0.000 0.658 223 V HN 0.490 nan 8.190 nan 0.000 0.455 224 Q N -0.645 119.185 119.800 0.050 0.000 2.364 224 Q HA -0.126 4.206 4.340 -0.013 0.000 0.207 224 Q C 2.370 178.330 176.000 -0.067 0.000 0.970 224 Q CA 0.794 56.607 55.803 0.017 0.000 0.888 224 Q CB -0.175 28.571 28.738 0.013 0.000 0.951 224 Q HN 0.600 nan 8.270 nan 0.000 0.469 225 R N -0.330 120.037 120.500 -0.221 0.000 2.193 225 R HA -0.095 4.237 4.340 -0.013 0.000 0.229 225 R C 1.521 177.570 176.300 -0.418 0.000 1.110 225 R CA 0.870 56.759 56.100 -0.352 0.000 0.988 225 R CB -0.134 29.856 30.300 -0.517 0.000 0.871 225 R HN 0.268 nan 8.270 nan 0.000 0.458 226 F N -0.097 119.724 119.950 -0.215 0.000 2.408 226 F HA -0.035 4.484 4.527 -0.013 0.000 0.300 226 F C 2.393 178.143 175.800 -0.083 0.000 1.090 226 F CA 1.013 58.917 58.000 -0.160 0.000 1.427 226 F CB -0.339 38.562 39.000 -0.164 0.000 1.070 226 F HN 0.121 nan 8.300 nan 0.000 0.549 227 G N -0.432 108.392 108.800 0.040 0.000 2.534 227 G HA2 -0.161 3.791 3.960 -0.013 0.000 0.217 227 G HA3 -0.161 3.791 3.960 -0.013 0.000 0.217 227 G C 1.401 176.302 174.900 0.001 0.000 1.128 227 G CA 0.284 45.400 45.100 0.027 0.000 0.784 227 G HN 0.358 nan 8.290 nan 0.000 0.542 228 E N -0.222 119.957 120.200 -0.036 0.000 2.427 228 E HA 0.009 4.351 4.350 -0.013 0.000 0.196 228 E C 1.190 177.798 176.600 0.014 0.000 1.028 228 E CA 0.375 56.756 56.400 -0.032 0.000 0.864 228 E CB 0.152 29.805 29.700 -0.078 0.000 0.813 228 E HN 0.509 nan 8.360 nan 0.000 0.514 229 Q N -0.158 119.673 119.800 0.052 0.000 2.158 229 Q HA 0.065 4.397 4.340 -0.013 0.000 0.306 229 Q C 0.701 176.822 176.000 0.201 0.000 0.878 229 Q CA 0.008 55.921 55.803 0.183 0.000 1.136 229 Q CB 0.895 29.735 28.738 0.169 0.000 1.253 229 Q HN 0.152 nan 8.270 nan 0.000 0.441 230 T N -2.086 112.520 114.554 0.086 0.000 3.098 230 T HA -0.108 4.234 4.350 -0.013 0.000 0.266 230 T C 1.304 175.991 174.700 -0.021 0.000 1.145 230 T CA 1.015 63.142 62.100 0.044 0.000 1.092 230 T CB -0.193 68.684 68.868 0.014 0.000 0.908 230 T HN 0.319 nan 8.240 nan 0.000 0.526 231 N N 0.530 119.170 118.700 -0.100 0.000 2.521 231 N HA 0.031 4.763 4.740 -0.013 0.000 0.188 231 N C -0.488 174.731 175.510 -0.484 0.000 1.146 231 N CA -0.034 52.830 53.050 -0.310 0.000 0.893 231 N CB -0.415 37.812 38.487 -0.433 0.000 0.975 231 N HN 0.463 nan 8.380 nan 0.000 0.451 232 F N 0.603 120.540 119.950 -0.023 0.000 2.426 232 F HA 0.403 4.922 4.527 -0.013 0.000 0.348 232 F C 1.556 177.339 175.800 -0.029 0.000 1.124 232 F CA -1.036 56.949 58.000 -0.025 0.000 1.008 232 F CB 1.745 40.732 39.000 -0.021 0.000 1.139 232 F HN -0.296 nan 8.300 nan 0.000 0.452 233 L N 2.725 124.015 121.223 0.112 0.000 2.042 233 L HA -0.244 4.088 4.340 -0.013 0.000 0.210 233 L C 2.089 178.973 176.870 0.023 0.000 1.076 233 L CA 1.436 56.298 54.840 0.037 0.000 0.749 233 L CB -0.476 41.587 42.059 0.007 0.000 0.893 233 L HN 0.684 nan 8.230 nan 0.000 0.432 234 L N -1.188 120.061 121.223 0.043 0.000 2.201 234 L HA -0.147 4.185 4.340 -0.013 0.000 0.212 234 L C 2.576 179.420 176.870 -0.045 0.000 1.105 234 L CA 0.692 55.517 54.840 -0.024 0.000 0.775 234 L CB -0.434 41.606 42.059 -0.032 0.000 0.913 234 L HN 0.196 nan 8.230 nan 0.000 0.440 235 S N -0.059 115.677 115.700 0.061 0.000 2.395 235 S HA 0.001 4.463 4.470 -0.013 0.000 0.225 235 S C 1.968 176.578 174.600 0.017 0.000 1.027 235 S CA 0.760 59.034 58.200 0.124 0.000 0.965 235 S CB -0.029 63.325 63.200 0.255 0.000 0.812 235 S HN 0.277 nan 8.310 nan 0.000 0.482 236 I N 1.171 121.751 120.570 0.016 0.000 2.179 236 I HA -0.181 3.981 4.170 -0.013 0.000 0.242 236 I C 2.319 178.384 176.117 -0.086 0.000 1.088 236 I CA 0.839 62.126 61.300 -0.020 0.000 1.357 236 I CB -0.327 37.664 38.000 -0.014 0.000 1.051 236 I HN 0.255 nan 8.210 nan 0.000 0.409 237 L N 0.652 121.810 121.223 -0.108 0.000 1.976 237 L HA -0.167 4.165 4.340 -0.013 0.000 0.209 237 L C 2.427 179.157 176.870 -0.232 0.000 1.071 237 L CA 1.910 56.660 54.840 -0.150 0.000 0.746 237 L CB -0.643 41.330 42.059 -0.144 0.000 0.890 237 L HN -0.041 nan 8.230 nan 0.000 0.432 238 V N 0.375 120.071 119.914 -0.363 0.000 2.295 238 V HA -0.228 3.884 4.120 -0.013 0.000 0.246 238 V C 2.633 178.301 176.094 -0.711 0.000 1.049 238 V CA 1.865 63.792 62.300 -0.622 0.000 1.024 238 V CB -1.674 29.603 31.823 -0.910 0.000 0.648 238 V HN 0.674 nan 8.190 nan 0.000 0.447 239 G N -0.679 107.691 108.800 -0.718 0.000 2.440 239 G HA2 -0.250 3.702 3.960 -0.013 0.000 0.218 239 G HA3 -0.250 3.702 3.960 -0.013 0.000 0.218 239 G C 1.691 176.516 174.900 -0.125 0.000 1.154 239 G CA 1.568 46.438 45.100 -0.383 0.000 0.767 239 G HN 0.474 nan 8.290 nan 0.000 0.552 240 T N 1.201 115.687 114.554 -0.113 0.000 2.821 240 T HA -0.041 4.301 4.350 -0.013 0.000 0.267 240 T C 2.535 177.227 174.700 -0.013 0.000 1.046 240 T CA 1.260 63.333 62.100 -0.044 0.000 1.139 240 T CB -0.174 68.663 68.868 -0.051 0.000 0.871 240 T HN 0.209 nan 8.240 nan 0.000 0.454 241 M N -0.845 118.733 119.600 -0.036 0.000 2.156 241 M HA -0.018 4.454 4.480 -0.013 0.000 0.264 241 M C 1.937 178.356 176.300 0.198 0.000 1.067 241 M CA 1.376 56.709 55.300 0.054 0.000 1.131 241 M CB -0.284 32.337 32.600 0.034 0.000 1.368 241 M HN 0.292 nan 8.290 nan 0.000 0.416 242 W N 0.398 121.639 121.300 -0.098 0.000 2.678 242 W HA 0.129 4.781 4.660 -0.013 0.000 0.256 242 W C 2.458 178.956 176.519 -0.034 0.000 1.280 242 W CA 0.851 58.162 57.345 -0.056 0.000 1.345 242 W CB -0.681 28.750 29.460 -0.048 0.000 1.118 242 W HN 0.202 nan 8.180 nan 0.000 0.629 243 A N -0.446 122.470 122.820 0.161 0.000 2.016 243 A HA 0.410 4.722 4.320 -0.013 0.000 0.217 243 A C 1.287 178.902 177.584 0.051 0.000 1.162 243 A CA 2.220 54.310 52.037 0.087 0.000 0.662 243 A CB -0.412 18.626 19.000 0.064 0.000 0.812 243 A HN 0.057 nan 8.150 nan 0.000 0.450 258 Y N 0.301 119.841 120.300 -1.268 0.000 2.634 258 Y HA 0.739 5.281 4.550 -0.012 0.000 0.340 258 Y C 0.859 176.093 175.900 -1.110 0.000 1.058 258 Y CA -1.346 56.100 58.100 -1.090 0.000 1.081 258 Y CB 2.274 40.159 38.460 -0.958 0.000 1.295 258 Y HN 1.157 nan 8.280 nan 0.000 0.487 259 A N 1.328 123.883 122.820 -0.442 0.000 2.543 259 A HA 0.060 4.372 4.320 -0.013 0.000 0.258 259 A C 0.878 178.488 177.584 0.042 0.000 1.391 259 A CA -0.447 51.555 52.037 -0.059 0.000 1.066 259 A CB -1.200 17.956 19.000 0.260 0.000 0.972 259 A HN 0.828 nan 8.150 nan 0.000 0.560 260 W N 0.577 121.925 121.300 0.079 0.000 2.274 260 W HA -0.279 4.373 4.660 -0.013 0.000 0.338 260 W C 1.202 177.720 176.519 -0.002 0.000 1.348 260 W CA 2.006 59.375 57.345 0.041 0.000 1.202 260 W CB -1.391 28.111 29.460 0.071 0.000 1.116 260 W HN 0.481 nan 8.180 nan 0.000 0.473 261 D N -0.278 120.344 120.400 0.370 0.000 2.178 261 D HA -0.059 4.573 4.640 -0.013 0.000 0.201 261 D C 2.224 178.587 176.300 0.105 0.000 0.980 261 D CA 1.885 55.990 54.000 0.176 0.000 0.842 261 D CB -0.877 40.011 40.800 0.146 0.000 0.948 261 D HN 0.107 nan 8.370 nan 0.000 0.472 262 A N 0.683 123.622 122.820 0.198 0.000 1.898 262 A HA -0.089 4.223 4.320 -0.013 0.000 0.216 262 A C 2.323 179.957 177.584 0.082 0.000 1.181 262 A CA 0.678 52.856 52.037 0.235 0.000 0.620 262 A CB -0.744 18.564 19.000 0.513 0.000 0.819 262 A HN 0.200 nan 8.150 nan 0.000 0.442 263 L N -0.530 120.529 121.223 -0.274 0.000 2.042 263 L HA -0.188 4.144 4.340 -0.013 0.000 0.210 263 L C 2.808 179.313 176.870 -0.609 0.000 1.076 263 L CA 1.958 56.419 54.840 -0.632 0.000 0.749 263 L CB -0.685 41.005 42.059 -0.614 0.000 0.893 263 L HN 0.408 nan 8.230 nan 0.000 0.432 264 T N -0.291 113.901 114.554 -0.602 0.000 2.684 264 T HA -0.220 4.122 4.350 -0.013 0.000 0.267 264 T C 1.866 176.427 174.700 -0.231 0.000 1.036 264 T CA 1.465 63.174 62.100 -0.652 0.000 1.148 264 T CB -0.279 68.447 68.868 -0.237 0.000 0.863 264 T HN 0.490 nan 8.240 nan 0.000 0.436 265 A N 1.273 124.043 122.820 -0.082 0.000 1.930 265 A HA 0.262 4.574 4.320 -0.013 0.000 0.217 265 A C 2.646 180.260 177.584 0.051 0.000 1.175 265 A CA 1.646 53.688 52.037 0.010 0.000 0.627 265 A CB -1.032 17.979 19.000 0.018 0.000 0.815 265 A HN 0.501 nan 8.150 nan 0.000 0.443 266 A N -1.338 121.533 122.820 0.085 0.000 1.940 266 A HA -0.168 4.144 4.320 -0.013 0.000 0.219 266 A C 2.113 179.793 177.584 0.161 0.000 1.176 266 A CA 1.691 53.827 52.037 0.164 0.000 0.631 266 A CB -0.826 18.403 19.000 0.382 0.000 0.814 266 A HN 0.748 nan 8.150 nan 0.000 0.446 267 Y N 0.464 120.776 120.300 0.019 0.000 2.224 267 Y HA -0.167 4.376 4.550 -0.012 0.000 0.289 267 Y C 2.276 178.241 175.900 0.109 0.000 1.146 267 Y CA 1.856 60.026 58.100 0.117 0.000 1.182 267 Y CB -0.182 38.381 38.460 0.171 0.000 0.983 267 Y HN 0.075 nan 8.280 nan 0.000 0.524 268 V N -1.014 119.000 119.914 0.166 0.000 2.407 268 V HA -0.294 3.818 4.120 -0.013 0.000 0.248 268 V C 2.284 178.375 176.094 -0.005 0.000 1.055 268 V CA 1.669 64.020 62.300 0.084 0.000 1.049 268 V CB -0.721 31.159 31.823 0.095 0.000 0.662 268 V HN 0.342 nan 8.190 nan 0.000 0.455 269 V N -0.711 119.209 119.914 0.010 0.000 2.358 269 V HA -0.087 4.025 4.120 -0.013 0.000 0.246 269 V C 0.787 176.876 176.094 -0.007 0.000 1.047 269 V CA 1.772 64.071 62.300 -0.001 0.000 1.035 269 V CB -0.208 31.618 31.823 0.005 0.000 0.658 269 V HN 0.609 nan 8.190 nan 0.000 0.452 270 D N -1.540 118.859 120.400 -0.001 0.000 2.764 270 D HA 0.154 4.787 4.640 -0.013 0.000 0.227 270 D C 0.787 177.021 176.300 -0.109 0.000 1.347 270 D CA -0.345 53.664 54.000 0.015 0.000 0.953 270 D CB 1.644 42.578 40.800 0.224 0.000 1.476 270 D HN 0.377 nan 8.370 nan 0.000 0.585 271 Q N 1.004 120.607 119.800 -0.328 0.000 2.439 271 Q HA -0.092 4.240 4.340 -0.013 0.000 0.211 271 Q C 0.954 176.849 176.000 -0.175 0.000 0.978 271 Q CA 0.664 56.099 55.803 -0.613 0.000 0.897 271 Q CB -0.060 28.365 28.738 -0.522 0.000 0.956 271 Q HN 0.053 nan 8.270 nan 0.000 0.483 272 K N 0.197 120.536 120.400 -0.101 0.000 2.442 272 K HA -0.023 4.289 4.320 -0.013 0.000 0.198 272 K C 1.953 178.505 176.600 -0.080 0.000 1.044 272 K CA 0.908 57.090 56.287 -0.176 0.000 0.948 272 K CB -0.613 31.606 32.500 -0.468 0.000 0.762 272 K HN 0.323 nan 8.250 nan 0.000 0.472 273 V N -0.190 119.844 119.914 0.200 0.000 2.469 273 V HA -0.027 4.085 4.120 -0.013 0.000 0.251 273 V C 1.008 177.325 176.094 0.372 0.000 1.064 273 V CA 1.573 64.117 62.300 0.407 0.000 1.066 273 V CB -0.448 31.677 31.823 0.502 0.000 0.667 273 V HN 0.618 nan 8.190 nan 0.000 0.461 274 A N -1.254 121.819 122.820 0.421 0.000 2.608 274 A HA 0.590 4.902 4.320 -0.013 0.000 0.292 274 A C -0.838 176.898 177.584 0.253 0.000 1.066 274 A CA -0.706 51.516 52.037 0.309 0.000 0.676 274 A CB 0.916 20.100 19.000 0.307 0.000 1.277 274 A HN 0.298 nan 8.150 nan 0.000 0.413 275 N N -1.197 117.571 118.700 0.113 0.000 2.478 275 N HA 0.714 5.446 4.740 -0.013 0.000 0.275 275 N C -0.553 174.971 175.510 0.023 0.000 1.221 275 N CA -0.431 52.667 53.050 0.080 0.000 0.979 275 N CB 1.873 40.387 38.487 0.044 0.000 1.202 275 N HN 0.830 nan 8.380 nan 0.000 0.564 276 V N -2.396 117.539 119.914 0.035 0.000 3.007 276 V HA 0.586 4.698 4.120 -0.013 0.000 0.311 276 V C -1.546 174.601 176.094 0.088 0.000 1.120 276 V CA -0.954 61.363 62.300 0.027 0.000 0.980 276 V CB 2.205 34.074 31.823 0.077 0.000 1.033 276 V HN 0.477 nan 8.190 nan 0.000 0.429 277 D N 3.289 123.725 120.400 0.060 0.000 2.375 277 D HA 0.493 5.125 4.640 -0.013 0.000 0.247 277 D C -2.883 173.429 176.300 0.021 0.000 1.061 277 D CA -1.224 52.806 54.000 0.050 0.000 0.834 277 D CB 2.637 43.430 40.800 -0.012 0.000 1.247 277 D HN 0.545 nan 8.370 nan 0.000 0.489 278 P HA 0.167 nan 4.420 nan 0.000 0.282 278 P C -0.675 176.521 177.300 -0.173 0.000 1.262 278 P CA -0.301 62.671 63.100 -0.215 0.000 0.773 278 P CB 1.095 32.724 31.700 -0.119 0.000 0.879 279 V N 5.659 125.443 119.914 -0.217 0.000 2.733 279 V HA 0.353 4.465 4.120 -0.013 0.000 0.306 279 V C -2.431 173.584 176.094 -0.131 0.000 1.084 279 V CA -2.075 60.137 62.300 -0.148 0.000 0.905 279 V CB 2.705 34.446 31.823 -0.136 0.000 1.010 279 V HN 0.458 nan 8.190 nan 0.000 0.424 280 P HA 0.363 nan 4.420 nan 0.000 0.286 280 P C -1.000 176.205 177.300 -0.159 0.000 1.321 280 P CA -0.046 63.041 63.100 -0.021 0.000 0.790 280 P CB 0.877 32.561 31.700 -0.027 0.000 0.897 281 I N 3.668 124.204 120.570 -0.057 0.000 2.339 281 I HA 0.345 4.507 4.170 -0.013 0.000 0.290 281 I C 0.560 176.598 176.117 -0.131 0.000 0.994 281 I CA -0.093 61.081 61.300 -0.210 0.000 1.191 281 I CB 1.432 39.171 38.000 -0.435 0.000 1.343 281 I HN 0.276 nan 8.210 nan 0.000 0.458 282 D N 5.156 125.398 120.400 -0.264 0.000 2.392 282 D HA 0.650 5.282 4.640 -0.013 0.000 0.246 282 D C -1.096 175.153 176.300 -0.085 0.000 1.013 282 D CA -0.376 53.551 54.000 -0.121 0.000 0.993 282 D CB 2.670 43.315 40.800 -0.259 0.000 1.219 282 D HN 0.124 nan 8.370 nan 0.000 0.538 283 V N 1.189 121.110 119.914 0.013 0.000 2.709 283 V HA 0.306 4.418 4.120 -0.013 0.000 0.308 283 V C -0.172 175.928 176.094 0.009 0.000 1.062 283 V CA -0.968 61.340 62.300 0.015 0.000 0.901 283 V CB 2.005 33.892 31.823 0.108 0.000 1.003 283 V HN 0.388 nan 8.190 nan 0.000 0.425 284 V N 5.376 125.284 119.914 -0.011 0.000 2.439 284 V HA 0.104 4.216 4.120 -0.013 0.000 0.271 284 V C 1.030 177.123 176.094 -0.001 0.000 1.040 284 V CA 0.514 62.807 62.300 -0.012 0.000 1.002 284 V CB 1.298 33.107 31.823 -0.024 0.000 1.000 284 V HN 0.857 nan 8.190 nan 0.000 0.477 285 V N 1.190 121.103 119.914 -0.002 0.000 3.565 285 V HA 0.180 4.292 4.120 -0.013 0.000 0.260 285 V C 0.657 176.736 176.094 -0.025 0.000 1.231 285 V CA 0.077 62.370 62.300 -0.011 0.000 1.100 285 V CB -0.118 31.705 31.823 -0.000 0.000 0.807 285 V HN 0.851 nan 8.190 nan 0.000 0.454 286 D N 1.006 121.395 120.400 -0.019 0.000 2.382 286 D HA 0.109 4.741 4.640 -0.013 0.000 0.240 286 D C 0.138 176.424 176.300 -0.024 0.000 1.146 286 D CA -0.222 53.765 54.000 -0.022 0.000 0.897 286 D CB 0.637 41.426 40.800 -0.018 0.000 1.197 286 D HN 0.062 nan 8.370 nan 0.000 0.432 287 K N 1.558 121.942 120.400 -0.027 0.000 2.449 287 K HA 0.122 4.434 4.320 -0.013 0.000 0.237 287 K C -0.130 176.463 176.600 -0.012 0.000 1.265 287 K CA -0.475 55.798 56.287 -0.024 0.000 1.193 287 K CB -1.006 31.477 32.500 -0.030 0.000 1.515 287 K HN 0.390 nan 8.250 nan 0.000 0.259 288 Q N -0.219 119.577 119.800 -0.007 0.000 2.418 288 Q HA 0.370 4.702 4.340 -0.013 0.000 0.276 288 Q C -1.933 174.064 176.000 -0.004 0.000 1.081 288 Q CA -2.609 53.189 55.803 -0.008 0.000 0.864 288 Q CB 1.176 29.906 28.738 -0.014 0.000 1.384 288 Q HN 0.031 nan 8.270 nan 0.000 0.467 289 P HA -0.134 nan 4.420 nan 0.000 0.219 289 P C 0.481 177.757 177.300 -0.039 0.000 1.146 289 P CA 1.322 64.409 63.100 -0.022 0.000 0.808 289 P CB 0.245 31.933 31.700 -0.021 0.000 0.779 290 N N -0.803 117.877 118.700 -0.033 0.000 2.295 290 N HA -0.022 4.710 4.740 -0.013 0.000 0.221 290 N C 0.094 175.590 175.510 -0.025 0.000 1.129 290 N CA -0.091 52.931 53.050 -0.046 0.000 0.836 290 N CB -0.716 37.743 38.487 -0.046 0.000 1.040 290 N HN 0.193 nan 8.380 nan 0.000 0.494 291 E N 0.469 120.677 120.200 0.013 0.000 2.529 291 E HA 0.196 4.538 4.350 -0.013 0.000 0.259 291 E C 0.738 177.398 176.600 0.101 0.000 0.966 291 E CA 1.053 57.481 56.400 0.047 0.000 0.937 291 E CB -0.092 29.651 29.700 0.072 0.000 0.923 291 E HN 0.474 nan 8.360 nan 0.000 0.468 292 G N 2.455 111.286 108.800 0.052 0.000 2.175 292 G HA2 -0.299 3.653 3.960 -0.013 0.000 0.244 292 G HA3 -0.299 3.653 3.960 -0.013 0.000 0.244 292 G C 0.256 175.161 174.900 0.008 0.000 0.982 292 G CA 0.046 45.186 45.100 0.067 0.000 0.641 292 G HN 0.893 nan 8.290 nan 0.000 0.527 293 A N 0.733 123.536 122.820 -0.029 0.000 2.425 293 A HA 0.647 4.959 4.320 -0.013 0.000 0.249 293 A C 0.894 178.430 177.584 -0.081 0.000 1.084 293 A CA 1.170 53.166 52.037 -0.068 0.000 0.781 293 A CB 0.205 19.160 19.000 -0.075 0.000 1.019 293 A HN 1.663 nan 8.150 nan 0.000 0.490 294 T N 0.200 114.682 114.554 -0.120 0.000 2.733 294 T HA 0.552 4.894 4.350 -0.013 0.000 0.294 294 T C -0.107 174.481 174.700 -0.186 0.000 0.956 294 T CA -0.202 61.780 62.100 -0.196 0.000 0.987 294 T CB 0.252 68.944 68.868 -0.295 0.000 0.920 294 T HN 1.498 nan 8.240 nan 0.000 0.470 295 V N 1.113 120.915 119.914 -0.187 0.000 2.864 295 V HA 0.707 4.819 4.120 -0.013 0.000 0.314 295 V C -0.059 175.911 176.094 -0.208 0.000 1.073 295 V CA -1.732 60.466 62.300 -0.170 0.000 0.956 295 V CB 1.470 33.212 31.823 -0.135 0.000 1.023 295 V HN 0.866 nan 8.190 nan 0.000 0.435 296 R N 1.189 121.580 120.500 -0.182 0.000 2.543 296 R HA 0.550 4.882 4.340 -0.013 0.000 0.277 296 R C 0.082 176.248 176.300 -0.222 0.000 1.074 296 R CA 0.275 56.258 56.100 -0.194 0.000 1.076 296 R CB 0.919 31.133 30.300 -0.143 0.000 0.993 296 R HN 0.959 nan 8.270 nan 0.000 0.459 297 T N 0.030 114.407 114.554 -0.295 0.000 2.876 297 T HA 0.182 4.524 4.350 -0.013 0.000 0.289 297 T C -0.316 174.250 174.700 -0.224 0.000 1.014 297 T CA -0.916 60.996 62.100 -0.313 0.000 0.986 297 T CB 1.150 69.684 68.868 -0.557 0.000 1.021 297 T HN 0.479 nan 8.240 nan 0.000 0.458 298 D N 2.585 122.899 120.400 -0.143 0.000 2.340 298 D HA 0.256 4.888 4.640 -0.013 0.000 0.217 298 D C 0.937 177.209 176.300 -0.047 0.000 1.081 298 D CA -0.016 53.935 54.000 -0.082 0.000 0.842 298 D CB 0.248 41.013 40.800 -0.059 0.000 0.934 298 D HN 0.741 nan 8.370 nan 0.000 0.511 299 A N 1.209 123.996 122.820 -0.057 0.000 2.567 299 A HA 0.004 4.316 4.320 -0.013 0.000 0.240 299 A C 0.612 178.239 177.584 0.072 0.000 1.053 299 A CA 0.018 52.069 52.037 0.022 0.000 0.755 299 A CB 0.170 19.215 19.000 0.074 0.000 0.978 299 A HN -0.008 nan 8.150 nan 0.000 0.507 300 E N 2.397 122.631 120.200 0.056 0.000 2.442 300 E HA 0.045 4.387 4.350 -0.013 0.000 0.262 300 E C 0.632 177.279 176.600 0.077 0.000 1.004 300 E CA 0.946 57.378 56.400 0.053 0.000 0.928 300 E CB 0.031 29.751 29.700 0.033 0.000 0.937 300 E HN 0.644 nan 8.360 nan 0.000 0.446 301 N N 1.465 120.204 118.700 0.065 0.000 2.778 301 N HA -0.320 4.412 4.740 -0.013 0.000 0.249 301 N C -0.943 174.608 175.510 0.068 0.000 1.069 301 N CA 0.875 53.956 53.050 0.052 0.000 0.831 301 N CB -1.940 36.563 38.487 0.027 0.000 1.142 301 N HN 0.550 nan 8.380 nan 0.000 0.573 302 Y N 3.062 123.357 120.300 -0.008 0.000 2.511 302 Y HA 0.140 4.685 4.550 -0.009 0.000 0.332 302 Y C -1.390 174.502 175.900 -0.013 0.000 1.177 302 Y CA -0.855 57.240 58.100 -0.007 0.000 1.422 302 Y CB 0.579 39.030 38.460 -0.015 0.000 1.271 302 Y HN 0.052 nan 8.280 nan 0.000 0.550 303 P HA 0.061 nan 4.420 nan 0.000 0.271 303 P C -1.004 176.327 177.300 0.052 0.000 1.218 303 P CA 0.059 63.120 63.100 -0.065 0.000 0.780 303 P CB 1.062 32.675 31.700 -0.145 0.000 0.901 304 L N 1.585 122.782 121.223 -0.043 0.000 2.375 304 L HA 0.390 4.722 4.340 -0.013 0.000 0.271 304 L C 0.932 177.625 176.870 -0.294 0.000 1.107 304 L CA -0.163 54.563 54.840 -0.189 0.000 0.806 304 L CB 0.876 42.721 42.059 -0.357 0.000 1.146 304 L HN 0.356 nan 8.230 nan 0.000 0.447 305 T N 1.554 115.914 114.554 -0.324 0.000 2.863 305 T HA 0.504 4.846 4.350 -0.013 0.000 0.285 305 T C -0.666 173.755 174.700 -0.465 0.000 1.009 305 T CA -0.315 61.655 62.100 -0.217 0.000 0.989 305 T CB 0.885 69.799 68.868 0.077 0.000 1.004 305 T HN 0.099 nan 8.240 nan 0.000 0.455 306 F N 2.274 122.244 119.950 0.034 0.000 2.350 306 F HA 0.414 4.934 4.527 -0.011 0.000 0.365 306 F C 0.303 176.046 175.800 -0.095 0.000 1.122 306 F CA -0.879 57.106 58.000 -0.025 0.000 1.139 306 F CB 0.620 39.610 39.000 -0.017 0.000 1.220 306 F HN 0.150 nan 8.300 nan 0.000 0.499 307 V N 3.950 123.842 119.914 -0.036 0.000 2.461 307 V HA 0.511 4.623 4.120 -0.013 0.000 0.275 307 V C 0.594 176.564 176.094 -0.207 0.000 1.047 307 V CA -1.029 61.193 62.300 -0.131 0.000 0.955 307 V CB 0.817 32.567 31.823 -0.120 0.000 0.988 307 V HN 0.847 nan 8.190 nan 0.000 0.471 308 A N 6.439 128.999 122.820 -0.433 0.000 2.445 308 A HA 0.625 4.937 4.320 -0.013 0.000 0.242 308 A C 0.419 177.833 177.584 -0.284 0.000 1.075 308 A CA -0.164 51.542 52.037 -0.551 0.000 0.777 308 A CB 0.204 18.374 19.000 -1.383 0.000 1.013 308 A HN 1.039 nan 8.150 nan 0.000 0.493 309 R N 0.602 121.003 120.500 -0.164 0.000 2.698 309 R HA 0.539 4.871 4.340 -0.013 0.000 0.275 309 R C -0.658 175.634 176.300 -0.014 0.000 1.001 309 R CA -0.509 55.548 56.100 -0.071 0.000 0.896 309 R CB 0.554 30.827 30.300 -0.045 0.000 1.218 309 R HN 0.746 nan 8.270 nan 0.000 0.462 310 N N 1.303 120.008 118.700 0.007 0.000 2.669 310 N HA -0.145 4.587 4.740 -0.013 0.000 0.266 310 N C -2.269 173.284 175.510 0.072 0.000 1.024 310 N CA 0.301 53.372 53.050 0.035 0.000 0.766 310 N CB -0.737 37.766 38.487 0.027 0.000 0.898 310 N HN 0.602 nan 8.380 nan 0.000 0.548 311 P HA -0.045 nan 4.420 nan 0.000 0.266 311 P C -0.255 177.140 177.300 0.157 0.000 1.195 311 P CA 0.509 63.710 63.100 0.169 0.000 0.768 311 P CB 0.668 32.485 31.700 0.195 0.000 0.838 312 E N 2.103 122.422 120.200 0.199 0.000 1.791 312 E HA 0.124 4.466 4.350 -0.013 0.000 0.263 312 E C 1.378 178.150 176.600 0.287 0.000 1.213 312 E CA -0.095 56.429 56.400 0.206 0.000 0.991 312 E CB 0.303 30.112 29.700 0.182 0.000 1.068 312 E HN 0.426 nan 8.360 nan 0.000 0.417 313 A N 3.515 126.462 122.820 0.211 0.000 1.873 313 A HA -0.271 4.041 4.320 -0.013 0.000 0.218 313 A C 2.066 179.787 177.584 0.228 0.000 1.193 313 A CA 1.763 53.933 52.037 0.223 0.000 0.629 313 A CB -0.244 18.835 19.000 0.132 0.000 0.826 313 A HN 0.596 nan 8.150 nan 0.000 0.447 314 E N -1.527 118.774 120.200 0.168 0.000 2.077 314 E HA -0.211 4.131 4.350 -0.013 0.000 0.193 314 E C 1.808 178.500 176.600 0.154 0.000 0.989 314 E CA 1.373 57.847 56.400 0.123 0.000 0.800 314 E CB -0.263 29.502 29.700 0.108 0.000 0.746 314 E HN 0.590 nan 8.360 nan 0.000 0.452 315 F N 0.617 120.612 119.950 0.075 0.000 2.095 315 F HA -0.226 4.293 4.527 -0.014 0.000 0.298 315 F C 1.946 177.795 175.800 0.081 0.000 1.104 315 F CA 1.720 59.762 58.000 0.069 0.000 1.232 315 F CB -0.555 38.498 39.000 0.089 0.000 0.987 315 F HN 0.141 nan 8.300 nan 0.000 0.475 316 F N 0.709 120.696 119.950 0.062 0.000 2.102 316 F HA -0.172 4.348 4.527 -0.012 0.000 0.298 316 F C 1.893 177.649 175.800 -0.072 0.000 1.105 316 F CA 1.822 59.804 58.000 -0.029 0.000 1.239 316 F CB -0.843 38.206 39.000 0.081 0.000 0.991 316 F HN -0.019 nan 8.300 nan 0.000 0.474 317 L N 0.120 121.115 121.223 -0.381 0.000 2.046 317 L HA -0.227 4.105 4.340 -0.013 0.000 0.208 317 L C 2.200 178.920 176.870 -0.249 0.000 1.077 317 L CA 1.536 56.078 54.840 -0.497 0.000 0.747 317 L CB -0.886 40.914 42.059 -0.432 0.000 0.896 317 L HN 0.110 nan 8.230 nan 0.000 0.432 318 D N -0.434 119.845 120.400 -0.200 0.000 2.117 318 D HA -0.210 4.422 4.640 -0.013 0.000 0.198 318 D C 2.146 178.285 176.300 -0.269 0.000 0.982 318 D CA 1.130 55.022 54.000 -0.179 0.000 0.828 318 D CB -0.106 40.609 40.800 -0.140 0.000 0.967 318 D HN 0.270 nan 8.370 nan 0.000 0.464 319 M N 0.124 119.486 119.600 -0.396 0.000 2.080 319 M HA -0.189 4.283 4.480 -0.013 0.000 0.260 319 M C 2.017 178.135 176.300 -0.305 0.000 1.068 319 M CA 1.225 56.291 55.300 -0.391 0.000 1.109 319 M CB -0.017 32.309 32.600 -0.457 0.000 1.342 319 M HN 0.044 nan 8.290 nan 0.000 0.405 320 L N 0.719 121.717 121.223 -0.375 0.000 2.046 320 L HA -0.183 4.149 4.340 -0.013 0.000 0.208 320 L C 2.113 178.920 176.870 -0.104 0.000 1.077 320 L CA 1.629 56.310 54.840 -0.265 0.000 0.747 320 L CB -0.893 40.937 42.059 -0.382 0.000 0.896 320 L HN 0.338 nan 8.230 nan 0.000 0.432 321 L N -0.201 120.939 121.223 -0.139 0.000 2.046 321 L HA -0.220 4.112 4.340 -0.013 0.000 0.208 321 L C 2.775 179.513 176.870 -0.220 0.000 1.077 321 L CA 1.884 56.571 54.840 -0.254 0.000 0.747 321 L CB -1.128 40.725 42.059 -0.344 0.000 0.896 321 L HN 0.468 nan 8.230 nan 0.000 0.432 322 R N -0.602 119.770 120.500 -0.213 0.000 2.075 322 R HA -0.117 4.215 4.340 -0.013 0.000 0.232 322 R C 2.271 178.442 176.300 -0.216 0.000 1.126 322 R CA 1.626 57.594 56.100 -0.220 0.000 0.963 322 R CB 0.097 30.281 30.300 -0.193 0.000 0.858 322 R HN 0.233 nan 8.270 nan 0.000 0.435 323 S N 0.507 116.100 115.700 -0.179 0.000 2.399 323 S HA -0.078 4.384 4.470 -0.013 0.000 0.231 323 S C 1.720 176.232 174.600 -0.146 0.000 1.022 323 S CA 1.070 59.179 58.200 -0.151 0.000 0.983 323 S CB -0.026 63.094 63.200 -0.133 0.000 0.803 323 S HN 0.530 nan 8.310 nan 0.000 0.480 324 A N 0.989 123.736 122.820 -0.122 0.000 2.239 324 A HA 0.096 4.408 4.320 -0.013 0.000 0.209 324 A C 1.702 179.166 177.584 -0.201 0.000 1.171 324 A CA 0.383 52.372 52.037 -0.081 0.000 0.768 324 A CB -0.200 18.871 19.000 0.119 0.000 0.790 324 A HN 0.346 nan 8.150 nan 0.000 0.478 325 R N -1.048 119.204 120.500 -0.412 0.000 2.468 325 R HA 0.276 4.608 4.340 -0.013 0.000 0.280 325 R C 1.739 177.699 176.300 -0.566 0.000 0.963 325 R CA 0.531 56.035 56.100 -0.993 0.000 1.083 325 R CB 0.143 29.751 30.300 -1.154 0.000 1.200 325 R HN 0.425 nan 8.270 nan 0.000 0.541 326 A N 0.930 123.615 122.820 -0.226 0.000 1.972 326 A HA -0.091 4.221 4.320 -0.013 0.000 0.219 326 A C 1.166 178.772 177.584 0.037 0.000 1.169 326 A CA 1.237 53.224 52.037 -0.084 0.000 0.635 326 A CB -0.283 18.682 19.000 -0.059 0.000 0.810 326 A HN 0.575 nan 8.150 nan 0.000 0.446 327 C N 0.000 119.371 119.300 0.118 0.000 2.653 327 C HA 0.000 4.452 4.460 -0.013 0.000 0.325 327 C CA 0.000 59.146 59.018 0.213 0.000 1.963 327 C CB 0.000 27.790 27.740 0.084 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568