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 2cx4_1_G DATA FIRST_RESID 3 DATA SEQUENCE GLVELGEKAP DFTLPNQDFE PVNLYEVLKR GRPAVLIFFP AAFSPVcTKE DATA SEQUENCE LcTFRDKXAQ LEKANAEVLA ISVDSPWCLK KFKDENRLAF NLLSDYNREV DATA SEQUENCE IKLYNVYHED LKGLKXVAKR AVFIVKPDGT VAYKWVTDNP LNEPDYDEVV DATA SEQUENCE REANKIAGEL V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.897 174.900 -0.005 0.000 0.946 3 G CA 0.000 45.116 45.100 0.026 0.000 0.502 4 L N 0.226 121.431 121.223 -0.030 0.000 5.593 4 L HA 0.123 4.463 4.340 -0.000 0.000 0.581 4 L C -0.131 176.701 176.870 -0.064 0.000 0.607 4 L CA -0.153 54.663 54.840 -0.039 0.000 2.482 4 L CB 0.485 42.523 42.059 -0.036 0.000 2.063 4 L HN 0.054 nan 8.230 nan 0.000 0.558 5 V N 2.461 122.308 119.914 -0.111 0.000 2.416 5 V HA 0.025 4.145 4.120 -0.000 0.000 0.260 5 V C 0.398 176.484 176.094 -0.014 0.000 1.018 5 V CA 0.640 62.856 62.300 -0.141 0.000 1.120 5 V CB 0.325 31.971 31.823 -0.296 0.000 1.081 5 V HN 0.169 nan 8.190 nan 0.000 0.474 6 E N 3.923 124.122 120.200 -0.002 0.000 2.214 6 E HA 0.310 4.659 4.350 -0.000 0.000 0.274 6 E C 0.489 177.120 176.600 0.053 0.000 0.977 6 E CA -0.772 55.643 56.400 0.025 0.000 0.827 6 E CB 1.504 31.211 29.700 0.011 0.000 1.130 6 E HN 0.319 nan 8.360 nan 0.000 0.394 7 L N 3.532 124.786 121.223 0.051 0.000 2.447 7 L HA 0.086 4.426 4.340 -0.000 0.000 0.225 7 L C 1.141 178.047 176.870 0.060 0.000 1.148 7 L CA 2.361 57.236 54.840 0.059 0.000 0.808 7 L CB -0.802 41.275 42.059 0.030 0.000 0.928 7 L HN 0.660 nan 8.230 nan 0.000 0.448 8 G N -0.374 108.453 108.800 0.045 0.000 2.629 8 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.213 8 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.213 8 G C 0.618 175.547 174.900 0.049 0.000 1.425 8 G CA 0.477 45.602 45.100 0.041 0.000 0.929 8 G HN 0.518 nan 8.290 nan 0.000 0.527 9 E N 1.662 121.886 120.200 0.040 0.000 4.202 9 E HA -0.008 4.342 4.350 -0.000 0.000 0.517 9 E C 0.302 176.942 176.600 0.066 0.000 1.534 9 E CA 0.329 56.755 56.400 0.045 0.000 3.240 9 E CB -0.347 29.371 29.700 0.030 0.000 1.125 9 E HN 0.549 nan 8.360 nan 0.000 0.528 10 K N -0.767 119.678 120.400 0.075 0.000 2.177 10 K HA 0.678 4.998 4.320 -0.000 0.000 0.238 10 K C -0.320 176.342 176.600 0.104 0.000 1.015 10 K CA -0.757 55.603 56.287 0.121 0.000 0.922 10 K CB 1.102 33.711 32.500 0.183 0.000 1.127 10 K HN 0.529 nan 8.250 nan 0.000 0.469 11 A N 1.292 124.203 122.820 0.151 0.000 2.340 11 A HA 0.360 4.679 4.320 -0.000 0.000 0.268 11 A C -2.303 175.394 177.584 0.188 0.000 1.100 11 A CA -1.571 50.519 52.037 0.088 0.000 0.803 11 A CB -0.320 18.806 19.000 0.210 0.000 1.043 11 A HN 0.511 nan 8.150 nan 0.000 0.488 12 P HA 0.137 nan 4.420 nan 0.000 0.271 12 P C -0.627 176.941 177.300 0.447 0.000 1.226 12 P CA -0.061 63.127 63.100 0.147 0.000 0.765 12 P CB 0.545 32.230 31.700 -0.025 0.000 0.835 13 D N 3.014 123.637 120.400 0.372 0.000 2.443 13 D HA 0.262 4.901 4.640 -0.000 0.000 0.239 13 D C -0.618 175.880 176.300 0.329 0.000 1.136 13 D CA 0.572 54.777 54.000 0.341 0.000 0.879 13 D CB 0.005 40.893 40.800 0.147 0.000 1.195 13 D HN 0.222 nan 8.370 nan 0.000 0.443 14 F N -0.982 119.078 119.950 0.182 0.000 2.713 14 F HA 0.590 5.116 4.527 -0.001 0.000 0.311 14 F C -1.441 174.398 175.800 0.065 0.000 1.141 14 F CA -0.901 57.164 58.000 0.109 0.000 0.939 14 F CB 1.306 40.368 39.000 0.103 0.000 1.325 14 F HN 0.072 nan 8.300 nan 0.000 0.453 15 T N 3.074 117.809 114.554 0.302 0.000 3.031 15 T HA 0.663 5.012 4.350 -0.000 0.000 0.305 15 T C -1.131 173.703 174.700 0.223 0.000 0.985 15 T CA -0.412 61.788 62.100 0.166 0.000 1.008 15 T CB 1.073 69.980 68.868 0.066 0.000 1.005 15 T HN 0.678 nan 8.240 nan 0.000 0.444 16 L N 4.820 126.177 121.223 0.224 0.000 2.341 16 L HA 0.635 4.975 4.340 -0.000 0.000 0.267 16 L C -2.217 174.676 176.870 0.038 0.000 1.009 16 L CA -2.764 52.145 54.840 0.114 0.000 0.819 16 L CB 2.504 44.609 42.059 0.076 0.000 1.323 16 L HN 0.328 nan 8.230 nan 0.000 0.425 17 P HA 0.086 nan 4.420 nan 0.000 0.282 17 P C -1.078 176.131 177.300 -0.153 0.000 1.262 17 P CA -0.398 62.653 63.100 -0.082 0.000 0.773 17 P CB 0.681 32.310 31.700 -0.118 0.000 0.879 18 N N 4.212 122.839 118.700 -0.122 0.000 2.262 18 N HA -0.090 4.650 4.740 -0.000 0.000 0.260 18 N C 1.330 176.696 175.510 -0.239 0.000 1.305 18 N CA 0.017 52.991 53.050 -0.126 0.000 0.913 18 N CB -0.061 38.385 38.487 -0.069 0.000 1.116 18 N HN 0.355 nan 8.380 nan 0.000 0.512 19 Q N -1.160 118.529 119.800 -0.186 0.000 2.443 19 Q HA -0.130 4.209 4.340 -0.000 0.000 0.213 19 Q C -0.657 175.165 176.000 -0.298 0.000 0.982 19 Q CA 1.564 57.228 55.803 -0.232 0.000 0.894 19 Q CB -0.483 28.195 28.738 -0.100 0.000 0.947 19 Q HN 0.636 nan 8.270 nan 0.000 0.480 20 D N -0.236 120.031 120.400 -0.222 0.000 2.670 20 D HA 0.187 4.827 4.640 -0.000 0.000 0.255 20 D C -0.585 175.715 176.300 0.000 0.000 1.286 20 D CA -0.522 53.415 54.000 -0.105 0.000 0.830 20 D CB -0.210 40.571 40.800 -0.031 0.000 1.065 20 D HN 0.091 nan 8.370 nan 0.000 0.486 21 F N 1.073 120.909 119.950 -0.191 0.000 3.084 21 F HA -0.258 4.269 4.527 -0.000 0.000 0.286 21 F C 0.691 176.428 175.800 -0.104 0.000 0.855 21 F CA 0.544 58.440 58.000 -0.173 0.000 1.091 21 F CB -1.590 37.274 39.000 -0.226 0.000 1.177 21 F HN 0.055 nan 8.300 nan 0.000 0.542 22 E N 1.759 121.969 120.200 0.016 0.000 2.146 22 E HA 0.311 4.661 4.350 -0.000 0.000 0.282 22 E C -2.395 174.207 176.600 0.004 0.000 0.989 22 E CA -2.202 54.207 56.400 0.015 0.000 0.799 22 E CB 1.091 30.791 29.700 -0.001 0.000 1.088 22 E HN -0.152 nan 8.360 nan 0.000 0.397 23 P HA -0.027 nan 4.420 nan 0.000 0.265 23 P C -1.205 176.098 177.300 0.004 0.000 1.222 23 P CA 0.044 63.154 63.100 0.016 0.000 0.767 23 P CB 0.597 32.309 31.700 0.020 0.000 0.801 24 V N 4.617 124.534 119.914 0.006 0.000 2.384 24 V HA 0.327 4.447 4.120 -0.000 0.000 0.287 24 V C 0.232 176.297 176.094 -0.048 0.000 1.020 24 V CA -0.508 61.784 62.300 -0.014 0.000 0.850 24 V CB 1.432 33.256 31.823 0.002 0.000 0.987 24 V HN 0.434 nan 8.190 nan 0.000 0.436 25 N N 3.247 121.888 118.700 -0.098 0.000 2.400 25 N HA 0.375 5.115 4.740 -0.000 0.000 0.288 25 N C 0.652 175.974 175.510 -0.313 0.000 1.024 25 N CA -0.702 52.241 53.050 -0.178 0.000 0.894 25 N CB 1.511 39.952 38.487 -0.078 0.000 1.173 25 N HN 0.519 nan 8.380 nan 0.000 0.487 26 L N 4.766 125.589 121.223 -0.668 0.000 1.987 26 L HA -0.248 4.092 4.340 -0.000 0.000 0.230 26 L C 0.946 177.586 176.870 -0.384 0.000 1.089 26 L CA 2.082 56.472 54.840 -0.749 0.000 0.802 26 L CB -1.262 40.253 42.059 -0.905 0.000 0.905 26 L HN 0.779 nan 8.230 nan 0.000 0.441 27 Y N 0.186 120.358 120.300 -0.214 0.000 2.497 27 Y HA -0.098 4.452 4.550 -0.000 0.000 0.292 27 Y C 2.486 178.335 175.900 -0.086 0.000 1.137 27 Y CA 1.155 59.189 58.100 -0.110 0.000 1.285 27 Y CB -0.443 37.973 38.460 -0.073 0.000 0.991 27 Y HN 0.446 nan 8.280 nan 0.000 0.556 28 E N -0.448 119.761 120.200 0.016 0.000 2.110 28 E HA -0.159 4.190 4.350 -0.000 0.000 0.193 28 E C 2.136 178.721 176.600 -0.025 0.000 0.988 28 E CA 1.553 57.952 56.400 -0.001 0.000 0.804 28 E CB -0.169 29.519 29.700 -0.020 0.000 0.745 28 E HN 0.298 nan 8.360 nan 0.000 0.458 29 V N 1.489 121.362 119.914 -0.069 0.000 2.283 29 V HA -0.220 3.900 4.120 -0.000 0.000 0.243 29 V C 2.367 178.421 176.094 -0.067 0.000 1.039 29 V CA 1.238 63.496 62.300 -0.069 0.000 1.016 29 V CB -0.532 31.234 31.823 -0.095 0.000 0.650 29 V HN 0.237 nan 8.190 nan 0.000 0.449 30 L N 0.137 121.291 121.223 -0.115 0.000 2.013 30 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 30 L C 2.673 179.532 176.870 -0.020 0.000 1.073 30 L CA 2.080 56.858 54.840 -0.105 0.000 0.753 30 L CB -0.705 41.211 42.059 -0.239 0.000 0.890 30 L HN 0.320 nan 8.230 nan 0.000 0.432 31 K N 0.798 121.211 120.400 0.021 0.000 2.074 31 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 31 K C 2.034 178.645 176.600 0.017 0.000 1.048 31 K CA 1.481 57.791 56.287 0.039 0.000 0.926 31 K CB -0.274 32.256 32.500 0.050 0.000 0.713 31 K HN 0.086 nan 8.250 nan 0.000 0.444 32 R N -1.361 119.141 120.500 0.004 0.000 2.228 32 R HA -0.213 4.127 4.340 -0.000 0.000 0.259 32 R C 1.535 177.837 176.300 0.003 0.000 1.183 32 R CA 1.400 57.500 56.100 0.001 0.000 1.002 32 R CB -0.285 30.011 30.300 -0.006 0.000 0.879 32 R HN 0.628 nan 8.270 nan 0.000 0.467 33 G N -0.618 108.185 108.800 0.004 0.000 2.697 33 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.200 33 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.200 33 G C 0.029 174.931 174.900 0.003 0.000 1.106 33 G CA -0.262 44.842 45.100 0.007 0.000 0.748 33 G HN 0.229 nan 8.290 nan 0.000 0.503 34 R N 2.465 122.964 120.500 -0.002 0.000 2.539 34 R HA 0.436 4.776 4.340 -0.000 0.000 0.275 34 R C -2.043 174.252 176.300 -0.008 0.000 1.077 34 R CA -1.105 54.993 56.100 -0.003 0.000 1.097 34 R CB 0.799 31.096 30.300 -0.005 0.000 1.018 34 R HN 0.256 nan 8.270 nan 0.000 0.483 35 P HA 0.067 nan 4.420 nan 0.000 0.272 35 P C -1.278 176.019 177.300 -0.005 0.000 1.230 35 P CA -0.133 62.969 63.100 0.003 0.000 0.788 35 P CB 0.963 32.676 31.700 0.020 0.000 0.949 36 A N 1.716 124.535 122.820 -0.003 0.000 2.311 36 A HA 0.636 4.955 4.320 -0.000 0.000 0.334 36 A C -0.787 176.820 177.584 0.038 0.000 1.139 36 A CA -0.675 51.358 52.037 -0.006 0.000 0.830 36 A CB 1.122 20.098 19.000 -0.039 0.000 1.234 36 A HN 0.327 nan 8.150 nan 0.000 0.483 37 V N 2.214 122.137 119.914 0.016 0.000 2.483 37 V HA 0.375 4.495 4.120 -0.000 0.000 0.297 37 V C -0.629 175.477 176.094 0.020 0.000 1.027 37 V CA -0.203 62.126 62.300 0.048 0.000 0.855 37 V CB 1.182 32.994 31.823 -0.019 0.000 0.995 37 V HN 0.723 nan 8.190 nan 0.000 0.424 38 L N 5.869 127.157 121.223 0.109 0.000 2.307 38 L HA 0.662 5.001 4.340 -0.000 0.000 0.284 38 L C -1.008 175.905 176.870 0.071 0.000 1.023 38 L CA -0.589 54.257 54.840 0.009 0.000 0.810 38 L CB 1.644 43.688 42.059 -0.025 0.000 1.231 38 L HN 0.445 nan 8.230 nan 0.000 0.423 39 I N 3.209 123.730 120.570 -0.080 0.000 2.411 39 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 39 I C -0.568 175.548 176.117 -0.002 0.000 1.012 39 I CA 0.041 61.379 61.300 0.063 0.000 1.119 39 I CB 1.002 39.035 38.000 0.055 0.000 1.261 39 I HN 0.242 nan 8.210 nan 0.000 0.448 40 F N 7.465 127.476 119.950 0.101 0.000 2.411 40 F HA 0.548 5.075 4.527 -0.001 0.000 0.355 40 F C -0.037 175.813 175.800 0.082 0.000 1.117 40 F CA -0.575 57.424 58.000 -0.002 0.000 1.139 40 F CB 0.647 39.628 39.000 -0.032 0.000 1.120 40 F HN 0.310 nan 8.300 nan 0.000 0.493 41 F N 3.327 123.331 119.950 0.089 0.000 2.556 41 F HA 0.648 5.175 4.527 -0.000 0.000 0.314 41 F C -2.648 173.163 175.800 0.018 0.000 1.106 41 F CA -3.129 54.898 58.000 0.046 0.000 0.911 41 F CB 0.961 39.969 39.000 0.014 0.000 1.190 41 F HN 0.127 nan 8.300 nan 0.000 0.448 42 P HA -0.110 nan 4.420 nan 0.000 0.206 42 P C -0.296 177.025 177.300 0.036 0.000 1.142 42 P CA 2.828 65.985 63.100 0.095 0.000 0.946 42 P CB 0.066 31.851 31.700 0.142 0.000 0.777 43 A N -2.558 120.355 122.820 0.155 0.000 2.515 43 A HA 0.732 5.052 4.320 -0.000 0.000 0.296 43 A C -1.085 176.596 177.584 0.162 0.000 1.094 43 A CA -0.315 51.795 52.037 0.122 0.000 0.718 43 A CB 1.259 20.323 19.000 0.107 0.000 1.307 43 A HN 0.204 nan 8.150 nan 0.000 0.408 44 A N -0.194 122.645 122.820 0.032 0.000 2.316 44 A HA 0.696 5.016 4.320 -0.000 0.000 0.284 44 A C -0.159 177.445 177.584 0.034 0.000 1.115 44 A CA -0.176 51.615 52.037 -0.409 0.000 0.812 44 A CB -0.737 17.813 19.000 -0.750 0.000 1.064 44 A HN 1.751 nan 8.150 nan 0.000 0.489 45 F N 0.399 120.495 119.950 0.244 0.000 3.080 45 F HA -0.235 4.292 4.527 -0.000 0.000 0.292 45 F C 0.947 176.952 175.800 0.341 0.000 0.891 45 F CA 0.796 58.979 58.000 0.304 0.000 1.086 45 F CB -2.298 36.818 39.000 0.192 0.000 1.095 45 F HN 0.678 nan 8.300 nan 0.000 0.633 46 S N -1.878 114.088 115.700 0.443 0.000 2.607 46 S HA 0.881 5.351 4.470 -0.000 0.000 0.303 46 S C -2.613 172.117 174.600 0.217 0.000 1.086 46 S CA -1.951 56.485 58.200 0.394 0.000 0.995 46 S CB 2.599 65.927 63.200 0.213 0.000 1.084 46 S HN -0.117 nan 8.310 nan 0.000 0.507 47 P HA 0.324 nan 4.420 nan 0.000 0.269 47 P C -1.262 175.915 177.300 -0.205 0.000 1.209 47 P CA -0.446 62.367 63.100 -0.479 0.000 0.776 47 P CB 0.457 31.872 31.700 -0.474 0.000 0.876 48 V N 2.895 122.682 119.914 -0.210 0.000 2.409 48 V HA 0.260 4.379 4.120 -0.000 0.000 0.290 48 V C -0.020 176.007 176.094 -0.112 0.000 1.017 48 V CA -0.433 61.800 62.300 -0.113 0.000 0.841 48 V CB 1.315 33.095 31.823 -0.071 0.000 1.003 48 V HN 0.666 nan 8.190 nan 0.000 0.426 49 c N 2.931 121.477 118.600 -0.089 0.000 2.358 49 c HA 0.783 5.353 4.570 -0.000 0.000 0.354 49 c C 0.929 174.988 174.090 -0.053 0.000 1.183 49 c CA -0.203 56.084 56.329 -0.071 0.000 2.150 49 c CB 1.599 44.072 42.510 -0.061 0.000 2.361 49 c HN 0.906 nan 8.230 nan 0.000 0.535 50 T N 1.616 116.147 114.554 -0.039 0.000 3.905 50 T HA 0.228 4.578 4.350 -0.000 0.000 0.227 50 T C 0.269 174.961 174.700 -0.013 0.000 1.055 50 T CA -0.450 61.635 62.100 -0.025 0.000 1.607 50 T CB -0.090 68.761 68.868 -0.028 0.000 0.781 50 T HN 0.922 nan 8.240 nan 0.000 0.639 51 K N 0.360 120.754 120.400 -0.010 0.000 3.658 51 K HA -0.319 4.000 4.320 -0.000 0.000 0.372 51 K C 1.143 177.738 176.600 -0.008 0.000 0.598 51 K CA 2.240 58.524 56.287 -0.004 0.000 1.635 51 K CB -0.681 31.821 32.500 0.003 0.000 1.178 51 K HN 0.491 nan 8.250 nan 0.000 0.470 52 E N -0.549 119.644 120.200 -0.011 0.000 2.564 52 E HA 0.184 4.534 4.350 -0.000 0.000 0.203 52 E C -0.195 176.396 176.600 -0.017 0.000 0.867 52 E CA -0.173 56.220 56.400 -0.011 0.000 1.250 52 E CB 0.616 30.312 29.700 -0.007 0.000 1.215 52 E HN 0.077 nan 8.360 nan 0.000 0.566 53 L N 0.160 121.371 121.223 -0.020 0.000 2.400 53 L HA 0.443 4.783 4.340 -0.000 0.000 0.264 53 L C -1.390 175.454 176.870 -0.044 0.000 1.061 53 L CA -0.251 54.572 54.840 -0.027 0.000 0.799 53 L CB 1.819 43.865 42.059 -0.022 0.000 1.240 53 L HN 0.092 nan 8.230 nan 0.000 0.461 54 c N 1.268 119.832 118.600 -0.059 0.000 2.817 54 c HA 0.650 5.220 4.570 -0.000 0.000 0.385 54 c C -0.020 173.993 174.090 -0.129 0.000 1.050 54 c CA -0.451 55.817 56.329 -0.101 0.000 1.245 54 c CB 0.446 42.890 42.510 -0.111 0.000 1.706 54 c HN 0.982 nan 8.230 nan 0.000 0.488 55 T N -1.480 112.984 114.554 -0.149 0.000 2.693 55 T HA 0.753 5.103 4.350 -0.000 0.000 0.278 55 T C -0.474 174.083 174.700 -0.237 0.000 0.994 55 T CA -0.486 61.535 62.100 -0.132 0.000 1.033 55 T CB 1.027 69.890 68.868 -0.008 0.000 1.342 55 T HN 0.274 nan 8.240 nan 0.000 0.538 56 F N 0.942 120.920 119.950 0.047 0.000 2.942 56 F HA 0.492 5.019 4.527 -0.000 0.000 0.324 56 F C 0.834 176.675 175.800 0.067 0.000 1.265 56 F CA -0.886 57.157 58.000 0.071 0.000 1.255 56 F CB 0.297 39.350 39.000 0.088 0.000 1.048 56 F HN 0.124 nan 8.300 nan 0.000 0.512 57 R N -0.143 120.450 120.500 0.156 0.000 2.673 57 R HA 0.205 4.545 4.340 -0.000 0.000 0.281 57 R C 0.010 176.355 176.300 0.075 0.000 0.991 57 R CA -0.633 55.532 56.100 0.109 0.000 0.896 57 R CB 2.191 32.536 30.300 0.074 0.000 1.201 57 R HN 0.054 nan 8.270 nan 0.000 0.457 58 D N 1.523 121.973 120.400 0.084 0.000 2.422 58 D HA 0.073 4.712 4.640 -0.000 0.000 0.218 58 D C -0.346 176.042 176.300 0.147 0.000 1.047 58 D CA 0.576 54.638 54.000 0.103 0.000 0.885 58 D CB 0.669 41.556 40.800 0.144 0.000 1.035 58 D HN 0.426 nan 8.370 nan 0.000 0.502 62 Q N 0.160 120.026 119.800 0.110 0.000 2.245 62 Q HA 0.143 4.483 4.340 -0.000 0.000 0.201 62 Q C 1.468 177.483 176.000 0.024 0.000 0.955 62 Q CA 1.260 57.117 55.803 0.089 0.000 0.870 62 Q CB -0.145 28.689 28.738 0.160 0.000 0.945 62 Q HN 0.732 nan 8.270 nan 0.000 0.461 63 L N 0.665 121.849 121.223 -0.066 0.000 2.362 63 L HA -0.110 4.229 4.340 -0.000 0.000 0.219 63 L C 1.544 178.329 176.870 -0.142 0.000 1.134 63 L CA 0.711 55.438 54.840 -0.189 0.000 0.807 63 L CB -0.155 41.627 42.059 -0.461 0.000 0.927 63 L HN 0.205 nan 8.230 nan 0.000 0.447 64 E N 0.320 120.502 120.200 -0.029 0.000 2.526 64 E HA -0.067 4.283 4.350 -0.000 0.000 0.198 64 E C 0.430 177.038 176.600 0.013 0.000 1.091 64 E CA 0.247 56.666 56.400 0.031 0.000 0.880 64 E CB 0.283 30.053 29.700 0.117 0.000 0.873 64 E HN 0.213 nan 8.360 nan 0.000 0.527 65 K N 0.543 120.939 120.400 -0.005 0.000 3.109 65 K HA 0.374 4.694 4.320 -0.000 0.000 0.214 65 K C -0.741 175.851 176.600 -0.013 0.000 1.196 65 K CA -0.158 56.129 56.287 -0.000 0.000 1.115 65 K CB 1.305 33.811 32.500 0.009 0.000 1.103 65 K HN -0.049 nan 8.250 nan 0.000 0.467 66 A N 0.954 123.759 122.820 -0.025 0.000 2.520 66 A HA 0.349 4.669 4.320 -0.000 0.000 0.298 66 A C -0.775 176.795 177.584 -0.024 0.000 1.051 66 A CA -0.831 51.188 52.037 -0.029 0.000 0.690 66 A CB 1.018 19.990 19.000 -0.048 0.000 1.281 66 A HN 0.251 nan 8.150 nan 0.000 0.402 67 N N 0.964 119.655 118.700 -0.016 0.000 2.895 67 N HA 0.532 5.272 4.740 -0.000 0.000 0.277 67 N C -0.120 175.383 175.510 -0.012 0.000 1.185 67 N CA 1.070 54.114 53.050 -0.011 0.000 1.106 67 N CB -0.112 38.371 38.487 -0.006 0.000 1.422 67 N HN 1.077 nan 8.380 nan 0.000 0.521 68 A N 1.376 124.185 122.820 -0.018 0.000 2.552 68 A HA 0.478 4.798 4.320 -0.000 0.000 0.308 68 A C -1.621 175.946 177.584 -0.029 0.000 1.114 68 A CA -0.802 51.222 52.037 -0.020 0.000 0.610 68 A CB 0.686 19.674 19.000 -0.020 0.000 1.402 68 A HN 0.310 nan 8.150 nan 0.000 0.563 69 E N 0.274 120.454 120.200 -0.033 0.000 2.195 69 E HA 0.574 4.924 4.350 -0.000 0.000 0.271 69 E C -0.956 175.600 176.600 -0.073 0.000 0.923 69 E CA -0.567 55.812 56.400 -0.035 0.000 0.790 69 E CB 1.816 31.501 29.700 -0.025 0.000 1.155 69 E HN 0.532 nan 8.360 nan 0.000 0.402 70 V N 2.464 122.316 119.914 -0.103 0.000 2.667 70 V HA 0.523 4.643 4.120 -0.000 0.000 0.308 70 V C 0.047 176.099 176.094 -0.070 0.000 1.048 70 V CA -0.856 61.298 62.300 -0.244 0.000 0.928 70 V CB 1.481 32.852 31.823 -0.752 0.000 1.004 70 V HN 0.491 nan 8.190 nan 0.000 0.444 71 L N 3.259 124.439 121.223 -0.073 0.000 2.568 71 L HA 0.573 4.913 4.340 -0.000 0.000 0.262 71 L C -0.021 176.857 176.870 0.012 0.000 0.980 71 L CA -0.491 54.367 54.840 0.031 0.000 0.882 71 L CB 1.712 43.769 42.059 -0.003 0.000 1.198 71 L HN 0.773 nan 8.230 nan 0.000 0.425 72 A N 5.456 128.397 122.820 0.201 0.000 2.437 72 A HA 0.614 4.934 4.320 -0.000 0.000 0.303 72 A C -0.110 177.526 177.584 0.086 0.000 1.324 72 A CA -0.106 52.095 52.037 0.272 0.000 0.983 72 A CB -0.324 19.001 19.000 0.542 0.000 1.142 72 A HN 0.628 nan 8.150 nan 0.000 0.541 73 I N 2.043 122.478 120.570 -0.225 0.000 2.428 73 I HA 0.573 4.742 4.170 -0.000 0.000 0.296 73 I C 0.603 176.324 176.117 -0.660 0.000 0.985 73 I CA -0.133 60.886 61.300 -0.469 0.000 1.260 73 I CB 1.828 39.323 38.000 -0.842 0.000 1.389 73 I HN 0.622 nan 8.210 nan 0.000 0.484 74 S N 3.278 118.612 115.700 -0.611 0.000 2.587 74 S HA 0.299 4.769 4.470 -0.000 0.000 0.269 74 S C 0.111 174.495 174.600 -0.359 0.000 1.154 74 S CA -0.596 57.163 58.200 -0.735 0.000 0.824 74 S CB 1.637 64.025 63.200 -1.355 0.000 1.118 74 S HN 0.513 nan 8.310 nan 0.000 0.462 75 V N -0.292 119.459 119.914 -0.272 0.000 3.623 75 V HA 0.374 4.494 4.120 -0.000 0.000 0.271 75 V C 0.122 176.149 176.094 -0.112 0.000 1.248 75 V CA 0.278 62.476 62.300 -0.170 0.000 1.156 75 V CB -0.919 30.803 31.823 -0.168 0.000 0.870 75 V HN 0.687 nan 8.190 nan 0.000 0.453 76 D N 2.832 123.177 120.400 -0.092 0.000 2.350 76 D HA 0.229 4.869 4.640 -0.000 0.000 0.249 76 D C 0.750 177.148 176.300 0.162 0.000 1.119 76 D CA 0.773 54.798 54.000 0.041 0.000 0.886 76 D CB 1.768 42.589 40.800 0.034 0.000 1.195 76 D HN 0.608 nan 8.370 nan 0.000 0.437 77 S N 2.319 118.221 115.700 0.337 0.000 2.554 77 S HA -0.008 4.462 4.470 -0.000 0.000 0.290 77 S C -1.742 172.972 174.600 0.192 0.000 1.309 77 S CA -0.826 57.618 58.200 0.407 0.000 1.047 77 S CB 0.960 64.517 63.200 0.595 0.000 0.828 77 S HN 0.183 nan 8.310 nan 0.000 0.509 78 P HA -0.093 nan 4.420 nan 0.000 0.217 78 P C 0.669 177.832 177.300 -0.228 0.000 1.148 78 P CA 1.522 64.358 63.100 -0.439 0.000 0.828 78 P CB -0.108 30.821 31.700 -1.285 0.000 0.783 79 W N -1.373 119.922 121.300 -0.009 0.000 2.381 79 W HA -0.076 4.584 4.660 -0.000 0.000 0.301 79 W C 2.681 179.280 176.519 0.134 0.000 1.205 79 W CA 0.466 57.867 57.345 0.094 0.000 1.285 79 W CB -2.165 27.381 29.460 0.144 0.000 1.133 79 W HN 0.052 nan 8.180 nan 0.000 0.521 80 C N 1.037 120.602 119.300 0.440 0.000 2.425 80 C HA -0.118 4.341 4.460 -0.000 0.000 0.277 80 C C 2.472 177.696 174.990 0.391 0.000 1.280 80 C CA 1.036 60.299 59.018 0.410 0.000 1.744 80 C CB -1.309 26.644 27.740 0.354 0.000 1.989 80 C HN 0.389 nan 8.230 nan 0.000 0.491 81 L N 0.724 122.093 121.223 0.242 0.000 2.179 81 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 81 L C 2.683 179.674 176.870 0.202 0.000 1.096 81 L CA 1.440 56.400 54.840 0.199 0.000 0.779 81 L CB -0.705 41.402 42.059 0.080 0.000 0.922 81 L HN 0.263 nan 8.230 nan 0.000 0.443 82 K N 1.242 121.730 120.400 0.146 0.000 2.026 82 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 82 K C 2.099 178.797 176.600 0.164 0.000 1.048 82 K CA 1.600 57.950 56.287 0.105 0.000 0.929 82 K CB -0.127 32.425 32.500 0.087 0.000 0.713 82 K HN -0.131 nan 8.250 nan 0.000 0.439 83 K N -0.061 120.499 120.400 0.266 0.000 2.057 83 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 83 K C 1.994 178.815 176.600 0.369 0.000 1.049 83 K CA 1.582 58.053 56.287 0.308 0.000 0.931 83 K CB -0.834 31.888 32.500 0.369 0.000 0.714 83 K HN 0.221 nan 8.250 nan 0.000 0.440 84 F N 1.541 121.638 119.950 0.245 0.000 2.069 84 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 84 F C 2.133 177.858 175.800 -0.124 0.000 1.113 84 F CA 2.223 60.130 58.000 -0.155 0.000 1.214 84 F CB -0.475 38.254 39.000 -0.451 0.000 0.978 84 F HN 0.067 nan 8.300 nan 0.000 0.474 85 K N 0.293 120.662 120.400 -0.051 0.000 1.971 85 K HA -0.261 4.058 4.320 -0.000 0.000 0.221 85 K C 1.850 178.313 176.600 -0.228 0.000 1.050 85 K CA 2.376 58.543 56.287 -0.201 0.000 0.967 85 K CB -0.695 31.748 32.500 -0.095 0.000 0.733 85 K HN 0.190 nan 8.250 nan 0.000 0.445 86 D N 0.482 120.821 120.400 -0.102 0.000 2.157 86 D HA -0.208 4.432 4.640 -0.000 0.000 0.191 86 D C 1.838 178.085 176.300 -0.089 0.000 1.004 86 D CA 1.577 55.532 54.000 -0.075 0.000 0.854 86 D CB -0.321 40.474 40.800 -0.009 0.000 0.936 86 D HN 0.350 nan 8.370 nan 0.000 0.446 87 E N 0.105 120.260 120.200 -0.075 0.000 2.130 87 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 87 E C 0.954 177.466 176.600 -0.147 0.000 0.998 87 E CA 1.285 57.649 56.400 -0.060 0.000 0.806 87 E CB -0.116 29.608 29.700 0.040 0.000 0.738 87 E HN 0.296 nan 8.360 nan 0.000 0.459 88 N N -0.675 117.856 118.700 -0.281 0.000 2.236 88 N HA 0.199 4.939 4.740 -0.000 0.000 0.196 88 N C -0.551 174.838 175.510 -0.201 0.000 1.114 88 N CA 0.136 53.019 53.050 -0.278 0.000 0.859 88 N CB 0.466 38.675 38.487 -0.463 0.000 0.982 88 N HN 0.024 nan 8.380 nan 0.000 0.493 89 R N 0.025 120.420 120.500 -0.176 0.000 3.651 89 R HA -0.157 4.183 4.340 -0.000 0.000 0.292 89 R C -0.908 175.292 176.300 -0.168 0.000 1.161 89 R CA 0.271 56.290 56.100 -0.135 0.000 0.787 89 R CB -2.270 27.979 30.300 -0.085 0.000 1.249 89 R HN 0.293 nan 8.270 nan 0.000 0.476 90 L N -0.076 120.983 121.223 -0.273 0.000 2.410 90 L HA 0.139 4.479 4.340 -0.000 0.000 0.273 90 L C 1.850 178.478 176.870 -0.403 0.000 1.152 90 L CA 0.475 55.063 54.840 -0.420 0.000 0.855 90 L CB 0.798 42.415 42.059 -0.737 0.000 1.129 90 L HN 0.267 nan 8.230 nan 0.000 0.463 91 A N 5.363 128.017 122.820 -0.277 0.000 1.832 91 A HA 0.003 4.322 4.320 -0.000 0.000 0.214 91 A C 0.865 178.357 177.584 -0.154 0.000 1.204 91 A CA 0.340 52.305 52.037 -0.120 0.000 0.606 91 A CB -0.561 18.465 19.000 0.043 0.000 0.849 91 A HN 0.655 nan 8.150 nan 0.000 0.445 92 F N 0.695 120.629 119.950 -0.025 0.000 2.682 92 F HA 0.184 4.711 4.527 -0.000 0.000 0.328 92 F C 0.345 176.137 175.800 -0.014 0.000 1.207 92 F CA -1.030 56.957 58.000 -0.022 0.000 1.379 92 F CB -0.147 38.836 39.000 -0.028 0.000 1.100 92 F HN 0.138 nan 8.300 nan 0.000 0.621 93 N N 0.437 119.214 118.700 0.128 0.000 2.408 93 N HA 0.435 5.175 4.740 -0.000 0.000 0.260 93 N C -1.148 174.413 175.510 0.085 0.000 1.242 93 N CA -0.389 52.681 53.050 0.034 0.000 0.959 93 N CB 1.095 39.606 38.487 0.039 0.000 1.201 93 N HN 0.395 nan 8.380 nan 0.000 0.511 94 L N 1.263 122.502 121.223 0.026 0.000 2.372 94 L HA 0.458 4.798 4.340 -0.000 0.000 0.274 94 L C -0.502 176.363 176.870 -0.008 0.000 0.988 94 L CA -0.208 54.673 54.840 0.068 0.000 0.833 94 L CB 1.388 43.503 42.059 0.094 0.000 1.236 94 L HN 0.276 nan 8.230 nan 0.000 0.410 95 L N 1.228 122.433 121.223 -0.030 0.000 2.322 95 L HA 0.617 4.957 4.340 -0.000 0.000 0.279 95 L C 0.445 177.236 176.870 -0.131 0.000 1.036 95 L CA -0.542 54.248 54.840 -0.083 0.000 0.807 95 L CB 1.712 43.731 42.059 -0.066 0.000 1.226 95 L HN 0.577 nan 8.230 nan 0.000 0.433 96 S N 0.500 116.127 115.700 -0.122 0.000 2.423 96 S HA 0.116 4.586 4.470 -0.000 0.000 0.317 96 S C 0.085 174.655 174.600 -0.050 0.000 1.065 96 S CA -0.635 57.511 58.200 -0.090 0.000 1.111 96 S CB 0.514 63.674 63.200 -0.068 0.000 0.968 96 S HN 0.644 nan 8.310 nan 0.000 0.474 97 D N 4.150 124.495 120.400 -0.091 0.000 2.519 97 D HA 0.041 4.680 4.640 -0.000 0.000 0.238 97 D C 1.002 177.300 176.300 -0.003 0.000 1.192 97 D CA -0.335 53.622 54.000 -0.072 0.000 0.835 97 D CB -0.541 40.182 40.800 -0.129 0.000 0.975 97 D HN 0.775 nan 8.370 nan 0.000 0.490 98 Y N 1.055 121.317 120.300 -0.064 0.000 2.096 98 Y HA -0.330 4.220 4.550 -0.000 0.000 0.276 98 Y C 1.294 177.184 175.900 -0.017 0.000 1.209 98 Y CA 1.864 59.950 58.100 -0.024 0.000 1.137 98 Y CB -0.078 38.391 38.460 0.016 0.000 0.956 98 Y HN 0.130 nan 8.280 nan 0.000 0.506 99 N N 1.174 119.983 118.700 0.181 0.000 2.421 99 N HA -0.032 4.708 4.740 -0.000 0.000 0.201 99 N C -0.557 174.948 175.510 -0.007 0.000 1.198 99 N CA 0.498 53.608 53.050 0.100 0.000 0.838 99 N CB -0.185 38.372 38.487 0.117 0.000 1.011 99 N HN 0.219 nan 8.380 nan 0.000 0.463 100 R N 0.296 120.762 120.500 -0.057 0.000 3.092 100 R HA -0.203 4.136 4.340 -0.000 0.000 0.245 100 R C 0.198 176.443 176.300 -0.091 0.000 0.881 100 R CA 0.466 56.507 56.100 -0.099 0.000 0.614 100 R CB -1.849 28.366 30.300 -0.141 0.000 1.128 100 R HN 0.332 nan 8.270 nan 0.000 0.483 101 E N -0.528 119.639 120.200 -0.054 0.000 2.406 101 E HA 0.153 4.503 4.350 -0.000 0.000 0.204 101 E C 1.532 178.123 176.600 -0.015 0.000 0.820 101 E CA 0.552 56.932 56.400 -0.033 0.000 1.136 101 E CB 0.300 30.002 29.700 0.003 0.000 1.129 101 E HN 0.104 nan 8.360 nan 0.000 0.530 102 V N 2.583 122.468 119.914 -0.050 0.000 2.626 102 V HA -0.176 3.943 4.120 -0.000 0.000 0.252 102 V C 2.260 178.375 176.094 0.034 0.000 1.067 102 V CA 1.666 63.914 62.300 -0.086 0.000 1.081 102 V CB -0.747 30.827 31.823 -0.415 0.000 0.686 102 V HN 0.419 nan 8.190 nan 0.000 0.468 103 I N -2.465 118.128 120.570 0.038 0.000 2.761 103 I HA -0.052 4.117 4.170 -0.000 0.000 0.261 103 I C 2.156 178.330 176.117 0.095 0.000 1.198 103 I CA 1.376 62.685 61.300 0.015 0.000 1.482 103 I CB -0.457 37.576 38.000 0.055 0.000 1.100 103 I HN 0.132 nan 8.210 nan 0.000 0.445 104 K N 1.067 121.485 120.400 0.031 0.000 2.262 104 K HA 0.162 4.482 4.320 -0.000 0.000 0.200 104 K C 2.120 178.772 176.600 0.086 0.000 1.049 104 K CA 0.662 56.968 56.287 0.032 0.000 0.979 104 K CB 0.125 32.555 32.500 -0.117 0.000 0.773 104 K HN 0.319 nan 8.250 nan 0.000 0.474 105 L N -0.255 121.029 121.223 0.102 0.000 2.072 105 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 105 L C 1.397 178.314 176.870 0.079 0.000 1.079 105 L CA 1.391 56.304 54.840 0.121 0.000 0.752 105 L CB 0.025 42.219 42.059 0.224 0.000 0.906 105 L HN 0.211 nan 8.230 nan 0.000 0.436 106 Y N -0.867 119.363 120.300 -0.116 0.000 2.461 106 Y HA 0.078 4.628 4.550 -0.000 0.000 0.277 106 Y C 0.676 176.487 175.900 -0.148 0.000 1.182 106 Y CA -0.246 57.733 58.100 -0.201 0.000 1.276 106 Y CB -0.160 38.010 38.460 -0.483 0.000 1.087 106 Y HN 0.263 nan 8.280 nan 0.000 0.519 107 N N 1.171 119.904 118.700 0.056 0.000 2.614 107 N HA -0.181 4.559 4.740 -0.000 0.000 0.276 107 N C -1.020 174.426 175.510 -0.107 0.000 1.119 107 N CA 0.479 53.547 53.050 0.029 0.000 0.742 107 N CB -0.585 37.898 38.487 -0.005 0.000 0.900 107 N HN 0.195 nan 8.380 nan 0.000 0.549 108 V N -0.264 119.565 119.914 -0.142 0.000 3.076 108 V HA 0.403 4.523 4.120 -0.000 0.000 0.374 108 V C -0.697 175.269 176.094 -0.214 0.000 1.303 108 V CA -0.747 61.377 62.300 -0.293 0.000 1.602 108 V CB -0.724 30.804 31.823 -0.491 0.000 1.167 108 V HN 0.387 nan 8.190 nan 0.000 0.596 109 Y N -1.694 118.469 120.300 -0.228 0.000 2.512 109 Y HA 0.840 5.390 4.550 -0.000 0.000 0.348 109 Y C -0.140 175.651 175.900 -0.183 0.000 0.990 109 Y CA -1.212 56.778 58.100 -0.184 0.000 1.033 109 Y CB 1.282 39.681 38.460 -0.102 0.000 1.259 109 Y HN 0.283 nan 8.280 nan 0.000 0.461 110 H N 1.772 120.900 119.070 0.097 0.000 2.544 110 H HA 0.255 4.811 4.556 -0.000 0.000 0.365 110 H C 0.197 175.604 175.328 0.131 0.000 1.268 110 H CA -0.068 56.001 56.048 0.036 0.000 1.400 110 H CB 1.564 31.337 29.762 0.018 0.000 1.538 110 H HN 0.880 nan 8.280 nan 0.000 0.597 111 E N 0.174 120.518 120.200 0.239 0.000 2.110 111 E HA -0.034 4.315 4.350 -0.000 0.000 0.193 111 E C 0.081 176.740 176.600 0.099 0.000 0.950 111 E CA 0.726 57.221 56.400 0.159 0.000 0.840 111 E CB 0.740 30.502 29.700 0.103 0.000 0.809 111 E HN 0.533 nan 8.360 nan 0.000 0.465 112 D N 0.652 121.085 120.400 0.055 0.000 3.220 112 D HA 0.037 4.677 4.640 -0.000 0.000 0.309 112 D C -0.887 175.396 176.300 -0.029 0.000 1.276 112 D CA -0.281 53.729 54.000 0.016 0.000 0.736 112 D CB 0.119 40.926 40.800 0.012 0.000 1.304 112 D HN -0.055 nan 8.370 nan 0.000 0.582 113 L N 2.120 123.307 121.223 -0.060 0.000 2.562 113 L HA 0.122 4.462 4.340 -0.000 0.000 0.271 113 L C 0.757 177.592 176.870 -0.059 0.000 1.167 113 L CA 0.775 55.541 54.840 -0.124 0.000 0.917 113 L CB -0.164 41.791 42.059 -0.175 0.000 1.187 113 L HN 0.227 nan 8.230 nan 0.000 0.482 114 K N 4.717 125.084 120.400 -0.055 0.000 3.177 114 K HA -0.270 4.050 4.320 -0.000 0.000 0.266 114 K C 1.100 177.693 176.600 -0.012 0.000 0.937 114 K CA 0.539 56.810 56.287 -0.026 0.000 0.702 114 K CB -1.821 30.670 32.500 -0.015 0.000 1.365 114 K HN 1.263 nan 8.250 nan 0.000 0.466 115 G N -1.139 107.654 108.800 -0.012 0.000 2.458 115 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.237 115 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.237 115 G C 0.163 175.062 174.900 -0.002 0.000 1.113 115 G CA 0.203 45.301 45.100 -0.004 0.000 0.655 115 G HN 0.148 nan 8.290 nan 0.000 0.513 116 L N 1.331 122.552 121.223 -0.002 0.000 2.483 116 L HA 0.491 4.831 4.340 -0.000 0.000 0.275 116 L C 1.039 177.911 176.870 0.004 0.000 1.220 116 L CA 0.558 55.397 54.840 -0.001 0.000 0.833 116 L CB 0.344 42.403 42.059 0.001 0.000 1.102 116 L HN 0.409 nan 8.230 nan 0.000 0.490 120 A N 2.429 125.280 122.820 0.051 0.000 2.477 120 A HA 0.493 4.813 4.320 -0.000 0.000 0.246 120 A C 0.057 177.655 177.584 0.024 0.000 1.078 120 A CA 0.203 52.265 52.037 0.041 0.000 0.770 120 A CB 0.133 19.148 19.000 0.025 0.000 1.011 120 A HN 0.775 nan 8.150 nan 0.000 0.494 121 K N 2.623 122.943 120.400 -0.133 0.000 2.262 121 K HA 0.189 4.509 4.320 -0.000 0.000 0.282 121 K C -0.182 176.360 176.600 -0.096 0.000 1.066 121 K CA -0.386 55.730 56.287 -0.285 0.000 0.901 121 K CB 0.281 32.472 32.500 -0.514 0.000 1.089 121 K HN 0.723 nan 8.250 nan 0.000 0.476 122 R N 2.388 122.877 120.500 -0.018 0.000 2.976 122 R HA -0.105 4.235 4.340 -0.000 0.000 0.354 122 R C -0.648 175.577 176.300 -0.126 0.000 0.794 122 R CA 0.293 56.391 56.100 -0.005 0.000 1.085 122 R CB -0.103 30.162 30.300 -0.057 0.000 0.896 122 R HN 0.491 nan 8.270 nan 0.000 0.393 123 A N 2.846 125.694 122.820 0.048 0.000 2.422 123 A HA 0.523 4.842 4.320 -0.000 0.000 0.302 123 A C -0.862 176.872 177.584 0.249 0.000 1.041 123 A CA -0.699 51.344 52.037 0.009 0.000 0.708 123 A CB 1.777 20.785 19.000 0.012 0.000 1.257 123 A HN 0.345 nan 8.150 nan 0.000 0.414 124 V N 2.841 122.808 119.914 0.088 0.000 2.350 124 V HA 0.505 4.625 4.120 -0.000 0.000 0.285 124 V C -1.019 175.102 176.094 0.046 0.000 1.014 124 V CA -0.178 62.263 62.300 0.234 0.000 0.831 124 V CB 0.447 32.504 31.823 0.389 0.000 1.000 124 V HN 0.712 nan 8.190 nan 0.000 0.433 125 F N 4.549 124.594 119.950 0.157 0.000 2.470 125 F HA 0.678 5.205 4.527 -0.000 0.000 0.329 125 F C 0.242 176.166 175.800 0.206 0.000 1.072 125 F CA -0.937 57.143 58.000 0.133 0.000 0.989 125 F CB 1.746 40.880 39.000 0.223 0.000 1.193 125 F HN 0.225 nan 8.300 nan 0.000 0.481 126 I N 3.056 123.884 120.570 0.429 0.000 2.468 126 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 126 I C -1.325 174.946 176.117 0.255 0.000 1.038 126 I CA -0.652 60.837 61.300 0.315 0.000 1.083 126 I CB 1.600 39.793 38.000 0.322 0.000 1.223 126 I HN 0.153 nan 8.210 nan 0.000 0.443 127 V N 6.116 126.139 119.914 0.181 0.000 2.581 127 V HA 0.400 4.519 4.120 -0.000 0.000 0.303 127 V C 0.216 176.345 176.094 0.058 0.000 1.041 127 V CA -0.864 61.509 62.300 0.123 0.000 0.907 127 V CB 2.137 34.007 31.823 0.079 0.000 0.994 127 V HN 0.599 nan 8.190 nan 0.000 0.442 128 K N 3.951 124.384 120.400 0.056 0.000 2.118 128 K HA 0.326 4.646 4.320 -0.000 0.000 0.264 128 K C -1.702 174.908 176.600 0.015 0.000 1.000 128 K CA -1.698 54.611 56.287 0.038 0.000 0.929 128 K CB 1.426 33.957 32.500 0.052 0.000 1.021 128 K HN 0.311 nan 8.250 nan 0.000 0.463 129 P HA -0.228 nan 4.420 nan 0.000 0.218 129 P C 0.032 177.374 177.300 0.071 0.000 1.146 129 P CA 1.379 64.490 63.100 0.018 0.000 0.820 129 P CB 0.127 31.842 31.700 0.025 0.000 0.778 130 D N -2.473 117.976 120.400 0.081 0.000 2.363 130 D HA 0.023 4.662 4.640 -0.000 0.000 0.226 130 D C 1.577 177.987 176.300 0.184 0.000 1.020 130 D CA 1.046 55.116 54.000 0.117 0.000 0.892 130 D CB -0.510 40.338 40.800 0.080 0.000 0.900 130 D HN 0.266 nan 8.370 nan 0.000 0.531 131 G N 0.486 109.381 108.800 0.159 0.000 2.213 131 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.236 131 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.236 131 G C 0.550 175.531 174.900 0.134 0.000 0.991 131 G CA 0.208 45.426 45.100 0.196 0.000 0.629 131 G HN 0.383 nan 8.290 nan 0.000 0.517 132 T N 1.577 116.197 114.554 0.110 0.000 2.908 132 T HA 0.362 4.712 4.350 -0.000 0.000 0.301 132 T C 0.770 175.537 174.700 0.112 0.000 1.019 132 T CA 0.478 62.638 62.100 0.099 0.000 1.152 132 T CB 1.654 70.569 68.868 0.080 0.000 0.966 132 T HN 0.623 nan 8.240 nan 0.000 0.540 133 V N 3.720 123.711 119.914 0.128 0.000 2.356 133 V HA 0.356 4.476 4.120 -0.000 0.000 0.258 133 V C 1.054 177.241 176.094 0.156 0.000 1.065 133 V CA -0.366 62.038 62.300 0.174 0.000 0.935 133 V CB 0.320 32.261 31.823 0.198 0.000 1.061 133 V HN 1.096 nan 8.190 nan 0.000 0.484 134 A N 4.659 127.582 122.820 0.171 0.000 2.275 134 A HA 0.378 4.698 4.320 -0.000 0.000 0.212 134 A C 0.172 177.903 177.584 0.244 0.000 1.201 134 A CA 0.255 52.388 52.037 0.161 0.000 0.843 134 A CB 0.043 19.118 19.000 0.126 0.000 0.873 134 A HN 0.847 nan 8.150 nan 0.000 0.492 135 Y N -1.083 119.268 120.300 0.085 0.000 2.457 135 Y HA 0.484 5.034 4.550 0.000 0.000 0.322 135 Y C -1.151 174.749 175.900 0.000 0.000 1.218 135 Y CA -1.434 56.692 58.100 0.044 0.000 1.116 135 Y CB 0.684 39.174 38.460 0.050 0.000 1.335 135 Y HN 0.101 nan 8.280 nan 0.000 0.452 136 K N 4.069 124.025 120.400 -0.741 0.000 2.480 136 K HA 0.705 5.025 4.320 -0.000 0.000 0.258 136 K C -2.459 173.646 176.600 -0.826 0.000 0.990 136 K CA -0.589 55.154 56.287 -0.907 0.000 0.857 136 K CB 2.285 34.523 32.500 -0.437 0.000 1.384 136 K HN 0.656 nan 8.250 nan 0.000 0.446 137 W N 2.165 122.936 121.300 -0.882 0.000 4.520 137 W HA 0.244 4.904 4.660 -0.000 0.000 0.250 137 W C -2.360 173.939 176.519 -0.367 0.000 1.336 137 W CA -0.582 56.478 57.345 -0.475 0.000 1.372 137 W CB 0.400 29.662 29.460 -0.331 0.000 1.115 137 W HN 0.168 nan 8.180 nan 0.000 0.517 138 V N 4.967 124.898 119.914 0.028 0.000 2.320 138 V HA 0.204 4.324 4.120 -0.000 0.000 0.257 138 V C 0.484 176.485 176.094 -0.155 0.000 0.996 138 V CA -0.495 61.710 62.300 -0.159 0.000 0.928 138 V CB 0.715 32.464 31.823 -0.123 0.000 1.169 138 V HN 0.440 nan 8.190 nan 0.000 0.475 139 T N 1.342 115.669 114.554 -0.379 0.000 2.829 139 T HA 0.028 4.377 4.350 -0.000 0.000 0.293 139 T C 0.761 175.392 174.700 -0.116 0.000 0.970 139 T CA 0.305 62.266 62.100 -0.232 0.000 1.168 139 T CB 0.668 69.278 68.868 -0.430 0.000 0.911 139 T HN 0.520 nan 8.240 nan 0.000 0.535 140 D N 2.186 122.575 120.400 -0.019 0.000 2.328 140 D HA 0.053 4.693 4.640 -0.000 0.000 0.226 140 D C 0.433 176.816 176.300 0.139 0.000 1.066 140 D CA 0.211 54.242 54.000 0.050 0.000 0.861 140 D CB 0.042 40.866 40.800 0.040 0.000 0.912 140 D HN 0.376 nan 8.370 nan 0.000 0.521 141 N N 0.017 118.756 118.700 0.066 0.000 2.546 141 N HA 0.193 4.933 4.740 -0.000 0.000 0.238 141 N C -2.117 173.419 175.510 0.043 0.000 0.984 141 N CA -1.947 51.128 53.050 0.041 0.000 0.935 141 N CB 1.449 39.943 38.487 0.013 0.000 1.122 141 N HN -0.241 nan 8.380 nan 0.000 0.510 142 P HA -0.109 nan 4.420 nan 0.000 0.231 142 P C 0.236 177.542 177.300 0.009 0.000 1.154 142 P CA 1.114 64.247 63.100 0.055 0.000 0.762 142 P CB 0.205 31.849 31.700 -0.092 0.000 0.790 143 L N -2.815 118.398 121.223 -0.017 0.000 2.609 143 L HA 0.149 4.489 4.340 -0.000 0.000 0.230 143 L C 1.131 177.972 176.870 -0.049 0.000 1.064 143 L CA -0.043 54.775 54.840 -0.036 0.000 0.873 143 L CB -0.322 41.711 42.059 -0.044 0.000 1.139 143 L HN -0.134 nan 8.230 nan 0.000 0.490 144 N N 2.439 121.110 118.700 -0.049 0.000 2.454 144 N HA -0.081 4.659 4.740 -0.000 0.000 0.285 144 N C 0.131 175.559 175.510 -0.136 0.000 1.233 144 N CA -0.098 52.913 53.050 -0.065 0.000 1.036 144 N CB 0.309 38.773 38.487 -0.037 0.000 1.423 144 N HN 0.186 nan 8.380 nan 0.000 0.495 145 E N 4.266 124.382 120.200 -0.139 0.000 2.383 145 E HA 0.074 4.424 4.350 -0.000 0.000 0.257 145 E C -2.182 174.239 176.600 -0.299 0.000 1.079 145 E CA -1.606 54.661 56.400 -0.222 0.000 0.934 145 E CB 0.508 30.059 29.700 -0.248 0.000 0.978 145 E HN 0.377 nan 8.360 nan 0.000 0.462 146 P HA -0.093 nan 4.420 nan 0.000 0.260 146 P C -1.039 176.224 177.300 -0.061 0.000 1.185 146 P CA 0.115 63.009 63.100 -0.343 0.000 0.763 146 P CB 0.286 31.760 31.700 -0.376 0.000 0.776 147 D N 3.712 124.259 120.400 0.246 0.000 2.402 147 D HA -0.150 4.490 4.640 -0.000 0.000 0.268 147 D C 0.194 176.636 176.300 0.236 0.000 1.294 147 D CA 0.276 54.349 54.000 0.120 0.000 0.945 147 D CB -0.021 40.873 40.800 0.158 0.000 1.112 147 D HN 0.519 nan 8.370 nan 0.000 0.517 148 Y N 1.029 121.403 120.300 0.124 0.000 2.680 148 Y HA -0.126 4.424 4.550 -0.001 0.000 0.303 148 Y C 1.200 177.131 175.900 0.051 0.000 1.166 148 Y CA 0.154 58.306 58.100 0.088 0.000 1.344 148 Y CB 0.069 38.561 38.460 0.054 0.000 1.002 148 Y HN 0.440 nan 8.280 nan 0.000 0.537 149 D N -0.210 120.297 120.400 0.179 0.000 2.201 149 D HA -0.165 4.474 4.640 -0.000 0.000 0.209 149 D C 1.663 177.991 176.300 0.045 0.000 0.961 149 D CA 0.582 54.637 54.000 0.091 0.000 0.861 149 D CB -0.411 40.424 40.800 0.058 0.000 0.997 149 D HN 0.284 nan 8.370 nan 0.000 0.486 150 E N 0.779 121.004 120.200 0.041 0.000 2.274 150 E HA -0.107 4.242 4.350 -0.000 0.000 0.194 150 E C 1.561 178.099 176.600 -0.105 0.000 0.996 150 E CA 0.468 56.841 56.400 -0.045 0.000 0.840 150 E CB 0.264 29.921 29.700 -0.072 0.000 0.772 150 E HN 0.160 nan 8.360 nan 0.000 0.491 151 V N 0.220 120.133 119.914 -0.002 0.000 2.379 151 V HA -0.169 3.951 4.120 -0.000 0.000 0.243 151 V C 2.351 178.422 176.094 -0.039 0.000 1.035 151 V CA 1.039 63.319 62.300 -0.032 0.000 1.035 151 V CB -0.024 31.899 31.823 0.168 0.000 0.673 151 V HN 0.162 nan 8.190 nan 0.000 0.457 152 V N 0.086 120.001 119.914 0.002 0.000 2.568 152 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 152 V C 2.542 178.616 176.094 -0.032 0.000 1.072 152 V CA 1.977 64.268 62.300 -0.015 0.000 1.084 152 V CB -0.901 30.925 31.823 0.005 0.000 0.676 152 V HN 0.450 nan 8.190 nan 0.000 0.469 153 R N 0.001 120.474 120.500 -0.047 0.000 2.055 153 R HA -0.118 4.222 4.340 -0.000 0.000 0.228 153 R C 2.394 178.648 176.300 -0.076 0.000 1.143 153 R CA 1.651 57.716 56.100 -0.058 0.000 0.945 153 R CB -0.288 29.971 30.300 -0.069 0.000 0.841 153 R HN 0.584 nan 8.270 nan 0.000 0.429 154 E N 0.352 120.475 120.200 -0.127 0.000 2.160 154 E HA -0.219 4.130 4.350 -0.000 0.000 0.195 154 E C 1.866 178.427 176.600 -0.064 0.000 0.991 154 E CA 0.938 57.258 56.400 -0.133 0.000 0.810 154 E CB -0.130 29.407 29.700 -0.272 0.000 0.742 154 E HN 0.370 nan 8.360 nan 0.000 0.466 155 A N 2.371 125.161 122.820 -0.050 0.000 1.849 155 A HA -0.310 4.010 4.320 -0.000 0.000 0.216 155 A C 1.844 179.419 177.584 -0.015 0.000 1.225 155 A CA 2.281 54.306 52.037 -0.021 0.000 0.653 155 A CB -0.944 18.040 19.000 -0.026 0.000 0.844 155 A HN 0.220 nan 8.150 nan 0.000 0.453 156 N N -0.190 118.499 118.700 -0.019 0.000 2.364 156 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 156 N C 1.515 177.017 175.510 -0.013 0.000 1.022 156 N CA 1.260 54.302 53.050 -0.013 0.000 0.883 156 N CB -0.260 38.219 38.487 -0.013 0.000 0.965 156 N HN 0.645 nan 8.380 nan 0.000 0.438 157 K N 0.744 121.132 120.400 -0.021 0.000 2.281 157 K HA -0.065 4.254 4.320 -0.000 0.000 0.203 157 K C 1.097 177.692 176.600 -0.009 0.000 1.046 157 K CA 1.058 57.332 56.287 -0.021 0.000 0.938 157 K CB 0.040 32.518 32.500 -0.037 0.000 0.737 157 K HN 0.275 nan 8.250 nan 0.000 0.458 158 I N -0.757 119.811 120.570 -0.003 0.000 3.718 158 I HA 0.028 4.197 4.170 -0.000 0.000 0.297 158 I C 2.213 178.337 176.117 0.011 0.000 1.220 158 I CA 0.337 61.643 61.300 0.010 0.000 1.381 158 I CB 0.053 38.068 38.000 0.024 0.000 1.238 158 I HN 0.013 nan 8.210 nan 0.000 0.448 159 A N 1.355 124.179 122.820 0.006 0.000 1.883 159 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 159 A C 2.328 179.915 177.584 0.005 0.000 1.186 159 A CA 2.265 54.305 52.037 0.005 0.000 0.624 159 A CB -1.333 17.667 19.000 0.000 0.000 0.822 159 A HN 0.439 nan 8.150 nan 0.000 0.444 160 G N -1.218 107.583 108.800 0.002 0.000 2.411 160 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.213 160 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.213 160 G C 1.189 176.092 174.900 0.004 0.000 1.166 160 G CA 0.651 45.752 45.100 0.002 0.000 0.802 160 G HN 0.576 nan 8.290 nan 0.000 0.533 161 E N 0.328 120.531 120.200 0.004 0.000 2.381 161 E HA 0.112 4.462 4.350 -0.000 0.000 0.198 161 E C 0.448 177.054 176.600 0.010 0.000 1.204 161 E CA -0.406 55.997 56.400 0.006 0.000 0.998 161 E CB -0.353 29.349 29.700 0.004 0.000 1.080 161 E HN 0.300 nan 8.360 nan 0.000 0.481 162 L N 0.120 121.349 121.223 0.011 0.000 2.543 162 L HA 0.113 4.453 4.340 -0.000 0.000 0.231 162 L C 1.126 178.004 176.870 0.014 0.000 1.194 162 L CA -0.592 54.256 54.840 0.014 0.000 0.823 162 L CB 0.446 42.513 42.059 0.014 0.000 1.374 162 L HN 0.005 nan 8.230 nan 0.000 0.507 163 V N 0.000 119.924 119.914 0.016 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 163 V CA 0.000 62.309 62.300 0.015 0.000 1.235 163 V CB 0.000 31.833 31.823 0.017 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556