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 2okw_1_F DATA FIRST_RESID 7 DATA SEQUENCE LFTGVVPILV ELDGDVNGHK FSVSGEGEGD ATYGKLTLKF ICTTGKLPVP DATA SEQUENCE WPTLVTTLXX XVQCFSRYPD HMKQHDFFKS AMPEGYVQER TIFFKDDGNY DATA SEQUENCE KTRAEVKFEG DTLVNRIELK GIDFKEDGNI LGHKLEYNYN SHNVYIMADK DATA SEQUENCE QKNGIKVNFK IRHNIEDGSV QLADHYQQNT PIGDGPVLLP DNHYLSTQCA DATA SEQUENCE LSKDPNEKRD HMVLLEFVTA AGI 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.609 176.870 -0.436 0.000 1.165 7 L CA 0.000 54.594 54.840 -0.411 0.000 0.813 7 L CB 0.000 41.716 42.059 -0.571 0.000 0.961 8 F N 0.134 120.124 119.950 0.068 0.000 2.764 8 F HA 0.148 4.673 4.527 -0.003 0.000 0.310 8 F C 1.968 177.847 175.800 0.131 0.000 1.124 8 F CA 0.528 58.609 58.000 0.135 0.000 1.252 8 F CB 0.252 39.305 39.000 0.089 0.000 1.010 8 F HN -0.073 nan 8.300 nan 0.000 0.518 9 T N -2.450 112.227 114.554 0.204 0.000 2.788 9 T HA 0.087 4.435 4.350 -0.003 0.000 0.268 9 T C 1.416 176.221 174.700 0.175 0.000 1.044 9 T CA 1.299 63.496 62.100 0.162 0.000 1.139 9 T CB -0.316 68.608 68.868 0.094 0.000 0.867 9 T HN 0.294 nan 8.240 nan 0.000 0.454 10 G N 0.479 109.378 108.800 0.165 0.000 3.264 10 G HA2 0.547 4.505 3.960 -0.003 0.000 0.168 10 G HA3 0.547 4.505 3.960 -0.003 0.000 0.168 10 G C -1.037 173.968 174.900 0.175 0.000 1.145 10 G CA -0.511 44.683 45.100 0.157 0.000 0.855 10 G HN 0.262 nan 8.290 nan 0.000 0.629 11 V N 0.695 120.672 119.914 0.106 0.000 2.488 11 V HA 0.436 4.554 4.120 -0.003 0.000 0.277 11 V C -0.186 175.966 176.094 0.097 0.000 1.046 11 V CA -0.310 62.035 62.300 0.075 0.000 0.986 11 V CB 1.025 32.846 31.823 -0.003 0.000 0.989 11 V HN 0.332 nan 8.190 nan 0.000 0.475 12 V N 7.895 127.894 119.914 0.142 0.000 2.448 12 V HA 0.409 4.527 4.120 -0.003 0.000 0.295 12 V C -2.122 174.004 176.094 0.053 0.000 1.025 12 V CA -1.870 60.535 62.300 0.175 0.000 0.859 12 V CB 2.182 34.257 31.823 0.420 0.000 0.988 12 V HN 0.744 nan 8.190 nan 0.000 0.431 13 P HA 0.321 nan 4.420 nan 0.000 0.271 13 P C -0.905 176.380 177.300 -0.025 0.000 1.216 13 P CA 0.115 63.202 63.100 -0.022 0.000 0.776 13 P CB 1.195 32.893 31.700 -0.004 0.000 0.881 14 I N 2.417 122.936 120.570 -0.085 0.000 2.608 14 I HA 0.384 4.553 4.170 -0.003 0.000 0.295 14 I C -0.421 175.658 176.117 -0.064 0.000 1.049 14 I CA -1.089 60.168 61.300 -0.071 0.000 1.063 14 I CB 2.054 39.969 38.000 -0.142 0.000 1.248 14 I HN 0.129 nan 8.210 nan 0.000 0.424 15 L N 6.525 127.732 121.223 -0.027 0.000 2.385 15 L HA 0.675 5.013 4.340 -0.003 0.000 0.273 15 L C -0.775 176.114 176.870 0.031 0.000 0.990 15 L CA -0.600 54.233 54.840 -0.012 0.000 0.821 15 L CB 2.065 44.120 42.059 -0.007 0.000 1.279 15 L HN 0.259 nan 8.230 nan 0.000 0.412 16 V N 3.465 123.421 119.914 0.070 0.000 2.789 16 V HA 0.713 4.831 4.120 -0.003 0.000 0.311 16 V C -0.964 175.221 176.094 0.151 0.000 1.073 16 V CA -0.721 61.669 62.300 0.151 0.000 0.921 16 V CB 2.215 34.234 31.823 0.327 0.000 1.009 16 V HN 0.670 nan 8.190 nan 0.000 0.426 17 E N 4.273 124.547 120.200 0.123 0.000 2.278 17 E HA 0.548 4.896 4.350 -0.003 0.000 0.272 17 E C -1.371 175.276 176.600 0.078 0.000 0.890 17 E CA -0.407 56.052 56.400 0.099 0.000 0.770 17 E CB 3.144 32.879 29.700 0.059 0.000 1.212 17 E HN 0.604 nan 8.360 nan 0.000 0.415 18 L N 2.503 123.771 121.223 0.074 0.000 2.409 18 L HA 0.465 4.804 4.340 -0.003 0.000 0.272 18 L C -1.393 175.437 176.870 -0.066 0.000 0.980 18 L CA -0.590 54.259 54.840 0.015 0.000 0.826 18 L CB 1.518 43.604 42.059 0.045 0.000 1.268 18 L HN 0.315 nan 8.230 nan 0.000 0.407 19 D N 4.514 124.829 120.400 -0.142 0.000 2.381 19 D HA 0.542 5.180 4.640 -0.003 0.000 0.235 19 D C -0.197 175.853 176.300 -0.416 0.000 1.068 19 D CA -0.032 53.824 54.000 -0.240 0.000 0.832 19 D CB 2.317 43.030 40.800 -0.145 0.000 1.101 19 D HN 0.707 nan 8.370 nan 0.000 0.515 20 G N 0.625 108.923 108.800 -0.837 0.000 2.537 20 G HA2 0.484 4.442 3.960 -0.003 0.000 0.308 20 G HA3 0.484 4.442 3.960 -0.003 0.000 0.308 20 G C -1.303 173.103 174.900 -0.823 0.000 1.237 20 G CA -0.456 44.009 45.100 -1.057 0.000 0.968 20 G HN 0.269 nan 8.290 nan 0.000 0.481 21 D N 0.142 120.298 120.400 -0.407 0.000 2.478 21 D HA 0.351 4.989 4.640 -0.003 0.000 0.240 21 D C -1.208 175.112 176.300 0.034 0.000 1.364 21 D CA -0.243 53.683 54.000 -0.125 0.000 0.987 21 D CB 1.694 42.440 40.800 -0.090 0.000 1.328 21 D HN 0.166 nan 8.370 nan 0.000 0.584 22 V N 4.522 124.539 119.914 0.172 0.000 2.350 22 V HA 0.324 4.442 4.120 -0.003 0.000 0.285 22 V C 0.387 176.625 176.094 0.241 0.000 1.014 22 V CA -0.785 61.627 62.300 0.186 0.000 0.831 22 V CB 1.061 32.929 31.823 0.075 0.000 1.000 22 V HN 0.655 nan 8.190 nan 0.000 0.433 23 N N 4.136 122.986 118.700 0.249 0.000 2.725 23 N HA -0.217 4.521 4.740 -0.003 0.000 0.249 23 N C 1.162 176.756 175.510 0.140 0.000 1.103 23 N CA 1.860 55.051 53.050 0.236 0.000 0.707 23 N CB -1.043 37.623 38.487 0.299 0.000 1.043 23 N HN 1.410 nan 8.380 nan 0.000 0.553 24 G N -2.241 106.599 108.800 0.067 0.000 2.241 24 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.244 24 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.244 24 G C -0.177 174.648 174.900 -0.125 0.000 0.998 24 G CA 0.319 45.382 45.100 -0.062 0.000 0.621 24 G HN 0.671 nan 8.290 nan 0.000 0.519 25 H N 1.938 121.038 119.070 0.051 0.000 2.864 25 H HA 0.530 5.084 4.556 -0.003 0.000 0.281 25 H C 0.630 176.037 175.328 0.133 0.000 1.093 25 H CA 0.212 56.303 56.048 0.072 0.000 1.453 25 H CB 0.618 30.411 29.762 0.052 0.000 1.462 25 H HN 0.314 nan 8.280 nan 0.000 0.480 26 K N 3.731 124.221 120.400 0.150 0.000 2.144 26 K HA 0.445 4.763 4.320 -0.003 0.000 0.270 26 K C -0.688 176.024 176.600 0.186 0.000 1.005 26 K CA -0.502 55.821 56.287 0.061 0.000 0.932 26 K CB 1.055 33.547 32.500 -0.014 0.000 1.021 26 K HN 0.519 nan 8.250 nan 0.000 0.462 27 F N -2.653 117.275 119.950 -0.038 0.000 2.773 27 F HA 0.546 5.071 4.527 -0.003 0.000 0.314 27 F C -1.229 174.544 175.800 -0.045 0.000 1.160 27 F CA -0.993 56.978 58.000 -0.047 0.000 0.920 27 F CB 1.342 40.289 39.000 -0.088 0.000 1.323 27 F HN 0.275 nan 8.300 nan 0.000 0.457 28 S N 0.682 116.487 115.700 0.175 0.000 2.549 28 S HA 0.845 5.313 4.470 -0.003 0.000 0.280 28 S C -1.604 173.125 174.600 0.215 0.000 1.109 28 S CA -0.732 57.520 58.200 0.087 0.000 0.905 28 S CB 2.248 65.474 63.200 0.044 0.000 1.081 28 S HN 0.657 nan 8.310 nan 0.000 0.477 29 V N 2.078 122.111 119.914 0.199 0.000 2.709 29 V HA 0.623 4.741 4.120 -0.003 0.000 0.308 29 V C -0.588 175.661 176.094 0.259 0.000 1.062 29 V CA -0.601 61.870 62.300 0.285 0.000 0.901 29 V CB 2.203 34.230 31.823 0.339 0.000 1.003 29 V HN 0.850 nan 8.190 nan 0.000 0.425 30 S N 2.223 118.091 115.700 0.280 0.000 2.473 30 S HA 0.844 5.313 4.470 -0.003 0.000 0.307 30 S C 0.145 174.894 174.600 0.247 0.000 1.094 30 S CA -0.499 57.828 58.200 0.211 0.000 1.070 30 S CB 1.826 65.102 63.200 0.127 0.000 1.019 30 S HN 1.123 nan 8.310 nan 0.000 0.480 31 G N 1.421 110.333 108.800 0.187 0.000 2.524 31 G HA2 0.725 4.683 3.960 -0.003 0.000 0.310 31 G HA3 0.725 4.683 3.960 -0.003 0.000 0.310 31 G C -1.464 173.328 174.900 -0.180 0.000 1.279 31 G CA -0.576 44.476 45.100 -0.080 0.000 0.974 31 G HN 0.572 nan 8.290 nan 0.000 0.484 32 E N -0.606 119.392 120.200 -0.338 0.000 2.352 32 E HA 0.639 4.987 4.350 -0.003 0.000 0.280 32 E C 0.023 176.456 176.600 -0.279 0.000 0.930 32 E CA -0.297 55.965 56.400 -0.229 0.000 0.765 32 E CB 2.631 32.245 29.700 -0.144 0.000 1.219 32 E HN 1.001 nan 8.360 nan 0.000 0.434 33 G N 1.696 110.365 108.800 -0.218 0.000 2.498 33 G HA2 0.353 4.311 3.960 -0.003 0.000 0.181 33 G HA3 0.353 4.311 3.960 -0.003 0.000 0.181 33 G C -1.557 173.223 174.900 -0.200 0.000 1.169 33 G CA -0.270 44.699 45.100 -0.218 0.000 0.992 33 G HN 0.581 nan 8.290 nan 0.000 0.490 34 E N -1.417 118.638 120.200 -0.242 0.000 2.423 34 E HA 0.609 4.957 4.350 -0.003 0.000 0.280 34 E C -0.642 175.704 176.600 -0.424 0.000 1.030 34 E CA -0.788 55.447 56.400 -0.274 0.000 0.812 34 E CB 1.625 31.219 29.700 -0.176 0.000 1.313 34 E HN 1.381 nan 8.360 nan 0.000 0.456 35 G N 0.347 108.786 108.800 -0.602 0.000 2.620 35 G HA2 0.463 4.421 3.960 -0.003 0.000 0.301 35 G HA3 0.463 4.421 3.960 -0.003 0.000 0.301 35 G C -1.677 173.124 174.900 -0.165 0.000 1.347 35 G CA -0.482 44.143 45.100 -0.792 0.000 0.971 35 G HN 0.428 nan 8.290 nan 0.000 0.488 36 D N 1.343 121.787 120.400 0.074 0.000 2.420 36 D HA 0.437 5.075 4.640 -0.003 0.000 0.255 36 D C 1.144 177.691 176.300 0.411 0.000 1.185 36 D CA -0.176 53.976 54.000 0.254 0.000 0.904 36 D CB 1.577 42.414 40.800 0.062 0.000 1.102 36 D HN 0.361 nan 8.370 nan 0.000 0.534 37 A N 2.583 125.722 122.820 0.531 0.000 2.019 37 A HA -0.126 4.192 4.320 -0.003 0.000 0.219 37 A C 1.955 179.719 177.584 0.301 0.000 1.164 37 A CA 1.504 53.779 52.037 0.397 0.000 0.644 37 A CB -0.235 18.939 19.000 0.290 0.000 0.805 37 A HN 0.549 nan 8.150 nan 0.000 0.449 38 T N -1.464 113.285 114.554 0.324 0.000 2.833 38 T HA -0.121 4.228 4.350 -0.003 0.000 0.269 38 T C 1.527 176.346 174.700 0.198 0.000 1.054 38 T CA 1.732 63.976 62.100 0.239 0.000 1.135 38 T CB -0.342 68.676 68.868 0.251 0.000 0.869 38 T HN 0.613 nan 8.240 nan 0.000 0.466 39 Y N 0.311 120.688 120.300 0.129 0.000 2.436 39 Y HA 0.357 4.905 4.550 -0.003 0.000 0.288 39 Y C 2.002 177.983 175.900 0.135 0.000 1.112 39 Y CA -0.057 58.111 58.100 0.112 0.000 1.220 39 Y CB -0.133 38.404 38.460 0.130 0.000 1.073 39 Y HN 0.293 nan 8.280 nan 0.000 0.552 40 G N 0.992 109.996 108.800 0.340 0.000 2.171 40 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.238 40 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.238 40 G C 0.047 175.136 174.900 0.316 0.000 1.039 40 G CA 0.277 45.539 45.100 0.271 0.000 0.759 40 G HN 0.319 nan 8.290 nan 0.000 0.501 41 K N -0.154 120.430 120.400 0.307 0.000 2.270 41 K HA 0.801 5.119 4.320 -0.003 0.000 0.255 41 K C -0.331 176.262 176.600 -0.011 0.000 0.936 41 K CA -1.038 55.371 56.287 0.204 0.000 0.809 41 K CB 0.958 33.631 32.500 0.287 0.000 1.131 41 K HN 0.152 nan 8.250 nan 0.000 0.427 42 L N 3.026 124.171 121.223 -0.129 0.000 2.385 42 L HA 0.452 4.790 4.340 -0.003 0.000 0.273 42 L C -0.747 175.987 176.870 -0.227 0.000 0.990 42 L CA -0.851 53.867 54.840 -0.203 0.000 0.821 42 L CB 2.340 44.307 42.059 -0.152 0.000 1.279 42 L HN 0.804 nan 8.230 nan 0.000 0.412 43 T N 1.543 115.960 114.554 -0.229 0.000 2.890 43 T HA 0.791 5.139 4.350 -0.003 0.000 0.295 43 T C -0.726 173.837 174.700 -0.229 0.000 0.993 43 T CA -0.603 61.371 62.100 -0.211 0.000 0.979 43 T CB 1.041 69.798 68.868 -0.186 0.000 0.967 43 T HN 0.331 nan 8.240 nan 0.000 0.441 44 L N 1.694 122.772 121.223 -0.242 0.000 2.415 44 L HA 0.709 5.047 4.340 -0.003 0.000 0.256 44 L C -0.589 176.010 176.870 -0.451 0.000 1.010 44 L CA -1.113 53.489 54.840 -0.398 0.000 0.826 44 L CB 2.861 44.607 42.059 -0.521 0.000 1.405 44 L HN 0.597 nan 8.230 nan 0.000 0.410 45 K N 1.315 121.367 120.400 -0.581 0.000 2.397 45 K HA 0.661 4.979 4.320 -0.003 0.000 0.253 45 K C -1.865 174.389 176.600 -0.577 0.000 0.932 45 K CA -0.421 55.621 56.287 -0.408 0.000 0.795 45 K CB 1.407 33.780 32.500 -0.212 0.000 1.159 45 K HN 0.323 nan 8.250 nan 0.000 0.424 46 F N 4.074 123.962 119.950 -0.102 0.000 2.508 46 F HA 0.519 5.044 4.527 -0.003 0.000 0.325 46 F C 0.042 175.850 175.800 0.012 0.000 1.090 46 F CA -1.026 56.956 58.000 -0.029 0.000 0.945 46 F CB 1.351 40.354 39.000 0.004 0.000 1.156 46 F HN 0.164 nan 8.300 nan 0.000 0.463 47 I N 1.944 122.730 120.570 0.361 0.000 2.498 47 I HA 0.157 4.325 4.170 -0.003 0.000 0.290 47 I C -0.636 175.759 176.117 0.464 0.000 1.032 47 I CA -0.842 60.670 61.300 0.353 0.000 1.073 47 I CB 1.571 39.682 38.000 0.185 0.000 1.251 47 I HN 0.615 nan 8.210 nan 0.000 0.426 48 C N 6.344 125.945 119.300 0.501 0.000 2.252 48 C HA 0.221 4.679 4.460 -0.003 0.000 0.342 48 C C 1.882 177.001 174.990 0.214 0.000 1.110 48 C CA -0.124 59.086 59.018 0.320 0.000 1.581 48 C CB -1.259 26.591 27.740 0.183 0.000 2.087 48 C HN 0.966 nan 8.230 nan 0.000 0.500 49 T N 0.922 115.587 114.554 0.185 0.000 3.155 49 T HA -0.107 4.241 4.350 -0.003 0.000 0.264 49 T C 1.202 175.961 174.700 0.100 0.000 1.160 49 T CA 1.561 63.737 62.100 0.126 0.000 1.075 49 T CB -0.462 68.471 68.868 0.107 0.000 0.921 49 T HN 0.851 nan 8.240 nan 0.000 0.533 50 T N -2.948 111.673 114.554 0.111 0.000 3.054 50 T HA 0.629 4.977 4.350 -0.003 0.000 0.255 50 T C 1.324 176.068 174.700 0.073 0.000 1.035 50 T CA 0.151 62.304 62.100 0.089 0.000 0.941 50 T CB 0.329 69.263 68.868 0.110 0.000 1.026 50 T HN 0.813 nan 8.240 nan 0.000 0.533 51 G N 1.798 110.642 108.800 0.074 0.000 2.436 51 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.205 51 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.205 51 G C -1.370 173.551 174.900 0.036 0.000 1.188 51 G CA -0.909 44.223 45.100 0.052 0.000 1.267 51 G HN 0.457 nan 8.290 nan 0.000 0.536 52 K N 0.552 120.950 120.400 -0.003 0.000 2.276 52 K HA 0.535 4.853 4.320 -0.003 0.000 0.283 52 K C -0.397 176.118 176.600 -0.141 0.000 1.044 52 K CA -0.537 55.716 56.287 -0.057 0.000 0.944 52 K CB 1.960 34.417 32.500 -0.071 0.000 1.012 52 K HN 0.391 nan 8.250 nan 0.000 0.472 53 L N 6.412 127.479 121.223 -0.260 0.000 2.360 53 L HA 0.126 4.464 4.340 -0.003 0.000 0.276 53 L C -1.574 175.042 176.870 -0.424 0.000 1.121 53 L CA -1.359 53.159 54.840 -0.537 0.000 0.845 53 L CB 0.740 42.237 42.059 -0.936 0.000 1.143 53 L HN 0.541 nan 8.230 nan 0.000 0.452 54 P HA -0.025 nan 4.420 nan 0.000 0.242 54 P C -0.269 176.722 177.300 -0.514 0.000 1.197 54 P CA 0.582 63.451 63.100 -0.385 0.000 0.765 54 P CB 0.051 31.533 31.700 -0.363 0.000 0.936 55 V N -5.370 114.189 119.914 -0.591 0.000 3.102 55 V HA 0.706 4.824 4.120 -0.003 0.000 0.312 55 V C -3.243 172.612 176.094 -0.398 0.000 1.135 55 V CA -3.361 58.580 62.300 -0.597 0.000 1.022 55 V CB 1.424 32.922 31.823 -0.541 0.000 1.056 55 V HN -0.356 nan 8.190 nan 0.000 0.436 56 P HA 0.228 nan 4.420 nan 0.000 0.271 56 P C -0.179 177.096 177.300 -0.041 0.000 1.220 56 P CA 0.223 63.282 63.100 -0.068 0.000 0.768 56 P CB 0.444 32.095 31.700 -0.082 0.000 0.848 57 W N 4.659 125.996 121.300 0.061 0.000 2.321 57 W HA -0.144 4.514 4.660 -0.004 0.000 0.306 57 W C -0.672 175.888 176.519 0.069 0.000 1.217 57 W CA 1.377 58.764 57.345 0.070 0.000 1.257 57 W CB -2.301 27.276 29.460 0.196 0.000 1.145 57 W HN 0.551 nan 8.180 nan 0.000 0.509 58 P HA -0.188 nan 4.420 nan 0.000 0.219 58 P C 1.589 179.100 177.300 0.351 0.000 1.146 58 P CA 2.642 65.935 63.100 0.321 0.000 0.808 58 P CB -0.490 31.355 31.700 0.243 0.000 0.779 59 T N -3.986 110.653 114.554 0.141 0.000 3.072 59 T HA 0.009 4.357 4.350 -0.003 0.000 0.266 59 T C 1.397 176.388 174.700 0.484 0.000 1.127 59 T CA 0.746 63.026 62.100 0.301 0.000 1.107 59 T CB -0.866 68.067 68.868 0.109 0.000 0.910 59 T HN 0.076 nan 8.240 nan 0.000 0.513 60 L N 0.219 121.624 121.223 0.304 0.000 2.616 60 L HA 0.265 4.603 4.340 -0.003 0.000 0.229 60 L C 2.396 179.356 176.870 0.150 0.000 1.110 60 L CA -0.148 54.820 54.840 0.213 0.000 0.884 60 L CB -0.014 42.088 42.059 0.071 0.000 1.115 60 L HN 0.103 nan 8.230 nan 0.000 0.481 61 V N 0.722 120.739 119.914 0.172 0.000 2.231 61 V HA -0.365 3.753 4.120 -0.003 0.000 0.248 61 V C 2.791 178.914 176.094 0.047 0.000 1.054 61 V CA 2.883 65.184 62.300 0.001 0.000 1.015 61 V CB -1.062 30.637 31.823 -0.207 0.000 0.638 61 V HN 0.681 nan 8.190 nan 0.000 0.444 62 T N -2.825 111.859 114.554 0.218 0.000 2.759 62 T HA -0.226 4.122 4.350 -0.003 0.000 0.269 62 T C 1.728 176.568 174.700 0.234 0.000 1.042 62 T CA 2.085 64.339 62.100 0.257 0.000 1.140 62 T CB -0.769 68.392 68.868 0.488 0.000 0.864 62 T HN 0.497 nan 8.240 nan 0.000 0.455 63 T N 2.001 116.689 114.554 0.224 0.000 2.812 63 T HA 0.236 4.584 4.350 -0.003 0.000 0.264 63 T C 1.082 175.844 174.700 0.103 0.000 1.042 63 T CA 0.405 62.605 62.100 0.167 0.000 1.140 63 T CB -0.430 68.518 68.868 0.134 0.000 0.870 63 T HN 0.302 nan 8.240 nan 0.000 0.445 69 Q N 0.381 120.131 119.800 -0.083 0.000 2.561 69 Q HA -0.083 4.255 4.340 -0.003 0.000 0.217 69 Q C 2.039 177.763 176.000 -0.460 0.000 0.980 69 Q CA 1.664 57.201 55.803 -0.444 0.000 0.927 69 Q CB -0.088 28.009 28.738 -1.068 0.000 0.980 69 Q HN 1.124 nan 8.270 nan 0.000 0.525 70 C N -1.575 117.595 119.300 -0.216 0.000 2.449 70 C HA 0.026 4.484 4.460 -0.003 0.000 0.283 70 C C 1.452 176.093 174.990 -0.581 0.000 1.453 70 C CA -0.369 58.455 59.018 -0.323 0.000 1.779 70 C CB -1.320 26.221 27.740 -0.332 0.000 1.779 70 C HN 0.236 nan 8.230 nan 0.000 0.546 71 F N 1.972 121.885 119.950 -0.062 0.000 2.660 71 F HA 0.254 4.779 4.527 -0.003 0.000 0.302 71 F C 1.349 177.173 175.800 0.041 0.000 1.103 71 F CA -0.131 57.885 58.000 0.026 0.000 1.340 71 F CB -0.398 38.654 39.000 0.087 0.000 1.048 71 F HN 0.036 nan 8.300 nan 0.000 0.551 72 S N 0.843 116.618 115.700 0.124 0.000 2.564 72 S HA 0.178 4.646 4.470 -0.003 0.000 0.278 72 S C 0.441 175.148 174.600 0.178 0.000 1.333 72 S CA -0.658 57.619 58.200 0.128 0.000 1.048 72 S CB 0.701 63.965 63.200 0.106 0.000 0.900 72 S HN 0.301 nan 8.310 nan 0.000 0.505 73 R N 2.263 122.825 120.500 0.104 0.000 2.248 73 R HA 0.158 4.496 4.340 -0.003 0.000 0.328 73 R C -1.611 174.698 176.300 0.014 0.000 1.067 73 R CA -0.091 56.069 56.100 0.100 0.000 0.924 73 R CB 0.072 30.413 30.300 0.068 0.000 1.013 73 R HN 0.574 nan 8.270 nan 0.000 0.454 74 Y N 6.165 126.464 120.300 -0.001 0.000 2.353 74 Y HA 0.322 4.870 4.550 -0.003 0.000 0.340 74 Y C -1.760 174.116 175.900 -0.040 0.000 0.972 74 Y CA -2.308 55.772 58.100 -0.033 0.000 1.157 74 Y CB 1.555 39.989 38.460 -0.043 0.000 1.157 74 Y HN 0.635 nan 8.280 nan 0.000 0.495 75 P HA -0.089 nan 4.420 nan 0.000 0.267 75 P C 0.842 178.182 177.300 0.066 0.000 1.200 75 P CA 0.131 63.268 63.100 0.062 0.000 0.772 75 P CB 0.858 32.629 31.700 0.119 0.000 0.855 76 D N 1.485 121.949 120.400 0.107 0.000 2.133 76 D HA -0.242 4.396 4.640 -0.003 0.000 0.195 76 D C 1.370 177.716 176.300 0.077 0.000 0.997 76 D CA 1.405 55.454 54.000 0.082 0.000 0.840 76 D CB -0.102 40.745 40.800 0.079 0.000 0.947 76 D HN 0.592 nan 8.370 nan 0.000 0.452 77 H N -0.518 118.568 119.070 0.027 0.000 2.561 77 H HA 0.000 4.554 4.556 -0.003 0.000 0.278 77 H C 1.443 176.809 175.328 0.062 0.000 1.014 77 H CA 0.467 56.533 56.048 0.031 0.000 1.211 77 H CB -0.397 29.383 29.762 0.029 0.000 1.365 77 H HN 0.267 nan 8.280 nan 0.000 0.594 78 M N 0.179 119.555 119.600 -0.375 0.000 2.313 78 M HA 0.129 4.607 4.480 -0.003 0.000 0.273 78 M C 1.612 177.891 176.300 -0.035 0.000 1.049 78 M CA -0.127 55.064 55.300 -0.181 0.000 1.004 78 M CB 0.627 33.083 32.600 -0.240 0.000 1.461 78 M HN 0.032 nan 8.290 nan 0.000 0.514 79 K N 0.971 121.324 120.400 -0.078 0.000 2.089 79 K HA -0.223 4.095 4.320 -0.003 0.000 0.210 79 K C 1.546 178.002 176.600 -0.240 0.000 1.048 79 K CA 1.522 57.738 56.287 -0.118 0.000 0.926 79 K CB -0.182 32.270 32.500 -0.079 0.000 0.714 79 K HN 0.483 nan 8.250 nan 0.000 0.448 80 Q N -0.217 119.382 119.800 -0.336 0.000 2.508 80 Q HA -0.121 4.217 4.340 -0.003 0.000 0.214 80 Q C 0.661 176.335 176.000 -0.544 0.000 0.979 80 Q CA 0.726 56.266 55.803 -0.437 0.000 0.911 80 Q CB 0.073 28.523 28.738 -0.481 0.000 0.969 80 Q HN 0.487 nan 8.270 nan 0.000 0.504 81 H N -0.938 118.028 119.070 -0.173 0.000 2.592 81 H HA 0.122 4.677 4.556 -0.003 0.000 0.279 81 H C -0.302 174.830 175.328 -0.326 0.000 1.089 81 H CA -0.076 55.854 56.048 -0.196 0.000 1.150 81 H CB 0.469 30.066 29.762 -0.276 0.000 1.575 81 H HN 0.068 nan 8.280 nan 0.000 0.547 82 D N 1.086 121.206 120.400 -0.466 0.000 2.563 82 D HA -0.044 4.594 4.640 -0.003 0.000 0.222 82 D C 1.089 177.152 176.300 -0.395 0.000 1.145 82 D CA -0.506 53.017 54.000 -0.794 0.000 1.001 82 D CB -0.474 39.773 40.800 -0.921 0.000 1.049 82 D HN 0.112 nan 8.370 nan 0.000 0.515 83 F N 2.832 122.500 119.950 -0.470 0.000 2.095 83 F HA -0.211 4.315 4.527 -0.003 0.000 0.298 83 F C 1.259 176.824 175.800 -0.391 0.000 1.104 83 F CA 1.474 59.206 58.000 -0.448 0.000 1.232 83 F CB -0.262 38.392 39.000 -0.576 0.000 0.987 83 F HN 0.160 nan 8.300 nan 0.000 0.475 84 F N 1.188 121.026 119.950 -0.185 0.000 2.091 84 F HA -0.217 4.308 4.527 -0.004 0.000 0.299 84 F C 2.405 178.080 175.800 -0.208 0.000 1.103 84 F CA 1.986 59.866 58.000 -0.200 0.000 1.228 84 F CB -1.156 37.831 39.000 -0.023 0.000 0.984 84 F HN -0.076 nan 8.300 nan 0.000 0.477 85 K N 0.124 120.435 120.400 -0.147 0.000 2.116 85 K HA -0.080 4.238 4.320 -0.003 0.000 0.203 85 K C 2.275 178.818 176.600 -0.095 0.000 1.052 85 K CA 1.351 57.522 56.287 -0.194 0.000 0.952 85 K CB -0.412 31.891 32.500 -0.328 0.000 0.729 85 K HN 0.327 nan 8.250 nan 0.000 0.446 86 S N 1.039 116.614 115.700 -0.208 0.000 2.442 86 S HA -0.106 4.363 4.470 -0.003 0.000 0.236 86 S C 2.086 176.582 174.600 -0.173 0.000 1.007 86 S CA 1.016 59.108 58.200 -0.179 0.000 0.965 86 S CB -0.178 62.898 63.200 -0.207 0.000 0.773 86 S HN 0.273 nan 8.310 nan 0.000 0.504 87 A N 0.921 123.582 122.820 -0.265 0.000 2.208 87 A HA 0.400 4.718 4.320 -0.003 0.000 0.209 87 A C 1.029 178.621 177.584 0.013 0.000 1.161 87 A CA 0.150 52.083 52.037 -0.173 0.000 0.782 87 A CB -0.320 18.505 19.000 -0.291 0.000 0.816 87 A HN 0.465 nan 8.150 nan 0.000 0.477 88 M N 0.097 119.753 119.600 0.093 0.000 2.247 88 M HA 0.214 4.692 4.480 -0.003 0.000 0.326 88 M C -1.464 174.904 176.300 0.114 0.000 1.134 88 M CA -2.274 53.153 55.300 0.212 0.000 1.136 88 M CB 0.008 32.899 32.600 0.484 0.000 1.454 88 M HN 0.006 nan 8.290 nan 0.000 0.467 89 P HA 0.029 nan 4.420 nan 0.000 0.240 89 P C 0.548 177.955 177.300 0.178 0.000 1.190 89 P CA 0.839 64.059 63.100 0.201 0.000 0.781 89 P CB 0.209 31.902 31.700 -0.012 0.000 0.931 90 E N 0.325 120.581 120.200 0.094 0.000 2.209 90 E HA 0.057 4.405 4.350 -0.003 0.000 0.196 90 E C 1.162 177.797 176.600 0.058 0.000 0.993 90 E CA 0.754 57.195 56.400 0.068 0.000 0.819 90 E CB -0.401 29.329 29.700 0.049 0.000 0.745 90 E HN 0.320 nan 8.360 nan 0.000 0.477 91 G N 0.067 108.902 108.800 0.058 0.000 2.698 91 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.225 91 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.225 91 G C -0.879 174.059 174.900 0.064 0.000 1.345 91 G CA -0.285 44.798 45.100 -0.029 0.000 0.871 91 G HN 0.251 nan 8.290 nan 0.000 0.540 92 Y N -3.410 116.952 120.300 0.103 0.000 2.588 92 Y HA 0.760 5.309 4.550 -0.003 0.000 0.343 92 Y C -0.132 175.869 175.900 0.168 0.000 1.065 92 Y CA -1.579 56.619 58.100 0.164 0.000 1.038 92 Y CB 1.027 39.652 38.460 0.275 0.000 1.297 92 Y HN 0.747 nan 8.280 nan 0.000 0.467 93 V N 2.534 122.696 119.914 0.413 0.000 2.481 93 V HA 0.387 4.505 4.120 -0.003 0.000 0.286 93 V C -0.524 175.801 176.094 0.385 0.000 1.042 93 V CA -0.511 61.966 62.300 0.294 0.000 0.928 93 V CB 1.271 33.211 31.823 0.196 0.000 0.986 93 V HN 0.839 nan 8.190 nan 0.000 0.462 94 Q N 3.627 123.630 119.800 0.338 0.000 2.327 94 Q HA 0.502 4.840 4.340 -0.003 0.000 0.270 94 Q C -1.026 175.103 176.000 0.215 0.000 1.022 94 Q CA -0.484 55.512 55.803 0.321 0.000 0.773 94 Q CB 1.605 30.588 28.738 0.409 0.000 1.251 94 Q HN 0.828 nan 8.270 nan 0.000 0.457 95 E N 3.354 123.662 120.200 0.179 0.000 2.238 95 E HA 0.615 4.963 4.350 -0.003 0.000 0.267 95 E C -0.992 175.695 176.600 0.144 0.000 0.887 95 E CA -0.882 55.602 56.400 0.140 0.000 0.769 95 E CB 2.268 32.036 29.700 0.113 0.000 1.187 95 E HN 0.436 nan 8.360 nan 0.000 0.416 96 R N 0.785 121.359 120.500 0.124 0.000 2.739 96 R HA 0.557 4.895 4.340 -0.003 0.000 0.271 96 R C -1.164 175.175 176.300 0.066 0.000 1.010 96 R CA -0.867 55.303 56.100 0.115 0.000 0.897 96 R CB 2.513 32.886 30.300 0.122 0.000 1.236 96 R HN 0.414 nan 8.270 nan 0.000 0.466 97 T N 1.963 116.547 114.554 0.051 0.000 2.881 97 T HA 0.547 4.895 4.350 -0.003 0.000 0.290 97 T C -0.464 174.123 174.700 -0.188 0.000 1.000 97 T CA -0.518 61.536 62.100 -0.077 0.000 0.978 97 T CB 1.194 70.059 68.868 -0.006 0.000 0.997 97 T HN 0.311 nan 8.240 nan 0.000 0.443 98 I N 3.410 123.721 120.570 -0.433 0.000 2.410 98 I HA 0.431 4.599 4.170 -0.003 0.000 0.286 98 I C -1.164 174.507 176.117 -0.744 0.000 1.009 98 I CA -0.761 60.155 61.300 -0.640 0.000 1.111 98 I CB 1.280 38.854 38.000 -0.709 0.000 1.262 98 I HN 0.526 nan 8.210 nan 0.000 0.443 99 F N 5.933 125.644 119.950 -0.398 0.000 2.388 99 F HA 0.438 4.963 4.527 -0.002 0.000 0.358 99 F C -0.187 175.383 175.800 -0.384 0.000 1.122 99 F CA -0.538 57.299 58.000 -0.271 0.000 1.056 99 F CB 0.724 39.674 39.000 -0.084 0.000 1.155 99 F HN 0.202 nan 8.300 nan 0.000 0.461 100 F N 3.008 122.953 119.950 -0.009 0.000 2.421 100 F HA 0.243 4.768 4.527 -0.004 0.000 0.358 100 F C 0.763 176.577 175.800 0.023 0.000 1.115 100 F CA -0.937 57.071 58.000 0.014 0.000 1.160 100 F CB 0.652 39.660 39.000 0.013 0.000 1.123 100 F HN 0.359 nan 8.300 nan 0.000 0.508 101 K N 4.066 124.558 120.400 0.153 0.000 2.530 101 K HA -0.127 4.191 4.320 -0.003 0.000 0.280 101 K C 0.226 176.881 176.600 0.091 0.000 1.004 101 K CA 0.613 56.958 56.287 0.096 0.000 1.071 101 K CB 0.151 32.690 32.500 0.065 0.000 0.876 101 K HN 0.763 nan 8.250 nan 0.000 0.487 102 D N 1.576 122.007 120.400 0.053 0.000 3.012 102 D HA -0.206 4.432 4.640 -0.003 0.000 0.222 102 D C -0.375 175.940 176.300 0.024 0.000 1.167 102 D CA 1.351 55.371 54.000 0.033 0.000 0.854 102 D CB -0.447 40.374 40.800 0.034 0.000 1.107 102 D HN 0.701 nan 8.370 nan 0.000 0.421 103 D N -1.954 118.455 120.400 0.016 0.000 2.921 103 D HA 0.493 5.131 4.640 -0.003 0.000 0.329 103 D C 0.690 176.829 176.300 -0.267 0.000 1.293 103 D CA 0.236 54.198 54.000 -0.064 0.000 0.964 103 D CB 0.737 41.553 40.800 0.028 0.000 1.435 103 D HN -0.009 nan 8.370 nan 0.000 0.548 104 G N -0.621 107.683 108.800 -0.827 0.000 2.583 104 G HA2 0.426 4.385 3.960 -0.003 0.000 0.275 104 G HA3 0.426 4.385 3.960 -0.003 0.000 0.275 104 G C -0.348 173.952 174.900 -1.000 0.000 1.342 104 G CA -0.060 44.147 45.100 -1.488 0.000 1.030 104 G HN 0.666 nan 8.290 nan 0.000 0.520 105 N N -3.105 115.154 118.700 -0.736 0.000 2.329 105 N HA 0.469 5.208 4.740 -0.003 0.000 0.282 105 N C -1.809 173.790 175.510 0.148 0.000 1.198 105 N CA -0.852 52.043 53.050 -0.259 0.000 0.790 105 N CB 1.472 39.607 38.487 -0.587 0.000 1.579 105 N HN 0.343 nan 8.380 nan 0.000 0.475 106 Y N -0.150 120.217 120.300 0.111 0.000 2.419 106 Y HA 0.561 5.110 4.550 -0.002 0.000 0.328 106 Y C 0.102 175.961 175.900 -0.069 0.000 1.162 106 Y CA -1.066 57.108 58.100 0.124 0.000 1.174 106 Y CB 1.601 40.176 38.460 0.192 0.000 1.228 106 Y HN 0.607 nan 8.280 nan 0.000 0.473 107 K N 1.626 122.112 120.400 0.143 0.000 2.507 107 K HA 0.557 4.875 4.320 -0.003 0.000 0.252 107 K C -1.198 175.433 176.600 0.053 0.000 0.943 107 K CA -0.437 55.878 56.287 0.046 0.000 0.808 107 K CB 1.132 33.647 32.500 0.024 0.000 1.142 107 K HN 0.847 nan 8.250 nan 0.000 0.426 108 T N 0.763 115.351 114.554 0.057 0.000 2.907 108 T HA 0.562 4.910 4.350 -0.003 0.000 0.292 108 T C -0.828 173.911 174.700 0.066 0.000 1.043 108 T CA -0.995 61.136 62.100 0.051 0.000 1.003 108 T CB 1.783 70.692 68.868 0.068 0.000 1.084 108 T HN 0.641 nan 8.240 nan 0.000 0.483 109 R N 0.792 121.327 120.500 0.057 0.000 2.533 109 R HA 0.716 5.054 4.340 -0.003 0.000 0.288 109 R C -1.607 174.736 176.300 0.072 0.000 1.039 109 R CA -0.565 55.578 56.100 0.072 0.000 0.909 109 R CB 1.576 31.910 30.300 0.056 0.000 1.195 109 R HN 1.077 nan 8.270 nan 0.000 0.438 110 A N 3.238 126.120 122.820 0.103 0.000 2.527 110 A HA 0.602 4.921 4.320 -0.003 0.000 0.293 110 A C -1.414 176.231 177.584 0.101 0.000 1.117 110 A CA -0.745 51.349 52.037 0.095 0.000 0.723 110 A CB 1.995 21.063 19.000 0.114 0.000 1.313 110 A HN 0.747 nan 8.150 nan 0.000 0.411 111 E N 0.239 120.473 120.200 0.057 0.000 2.224 111 E HA 0.522 4.870 4.350 -0.003 0.000 0.265 111 E C -1.625 174.943 176.600 -0.053 0.000 0.878 111 E CA -0.598 55.814 56.400 0.021 0.000 0.759 111 E CB 2.303 32.015 29.700 0.020 0.000 1.164 111 E HN 0.341 nan 8.360 nan 0.000 0.414 112 V N 4.714 124.513 119.914 -0.193 0.000 2.350 112 V HA 0.441 4.559 4.120 -0.003 0.000 0.285 112 V C -0.277 175.595 176.094 -0.370 0.000 1.014 112 V CA -0.515 61.581 62.300 -0.340 0.000 0.831 112 V CB 0.808 32.242 31.823 -0.647 0.000 1.000 112 V HN 0.671 nan 8.190 nan 0.000 0.433 113 K N 3.159 123.419 120.400 -0.233 0.000 2.617 113 K HA 0.597 4.915 4.320 -0.003 0.000 0.293 113 K C -1.526 174.967 176.600 -0.178 0.000 1.034 113 K CA -0.988 55.205 56.287 -0.157 0.000 0.884 113 K CB 1.327 33.800 32.500 -0.045 0.000 1.541 113 K HN 0.153 nan 8.250 nan 0.000 0.409 114 F N 1.479 121.404 119.950 -0.042 0.000 2.427 114 F HA 0.246 4.771 4.527 -0.003 0.000 0.352 114 F C 0.038 175.821 175.800 -0.029 0.000 1.100 114 F CA 0.267 58.241 58.000 -0.042 0.000 1.191 114 F CB 1.271 40.228 39.000 -0.072 0.000 1.128 114 F HN 0.402 nan 8.300 nan 0.000 0.533 115 E N 2.546 122.830 120.200 0.140 0.000 2.331 115 E HA 0.454 4.802 4.350 -0.003 0.000 0.243 115 E C 0.462 177.122 176.600 0.100 0.000 0.925 115 E CA -0.299 56.152 56.400 0.086 0.000 0.760 115 E CB 1.210 30.933 29.700 0.037 0.000 1.254 115 E HN 0.860 nan 8.360 nan 0.000 0.419 116 G N 3.405 112.261 108.800 0.093 0.000 2.527 116 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.268 116 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.268 116 G C 0.359 175.325 174.900 0.111 0.000 1.175 116 G CA 0.099 45.239 45.100 0.067 0.000 0.962 116 G HN 0.606 nan 8.290 nan 0.000 0.560 117 D N 1.169 121.622 120.400 0.089 0.000 2.349 117 D HA 0.138 4.777 4.640 -0.003 0.000 0.224 117 D C 1.050 177.484 176.300 0.223 0.000 1.029 117 D CA 1.311 55.379 54.000 0.112 0.000 0.879 117 D CB 0.011 40.839 40.800 0.047 0.000 0.906 117 D HN 0.350 nan 8.370 nan 0.000 0.528 118 T N 1.561 116.222 114.554 0.179 0.000 2.875 118 T HA 0.225 4.574 4.350 -0.003 0.000 0.284 118 T C 0.031 174.704 174.700 -0.045 0.000 0.995 118 T CA -0.641 61.515 62.100 0.093 0.000 1.060 118 T CB 2.213 71.101 68.868 0.032 0.000 0.967 118 T HN -0.091 nan 8.240 nan 0.000 0.476 119 L N 4.844 125.955 121.223 -0.185 0.000 2.260 119 L HA 0.496 4.834 4.340 -0.003 0.000 0.289 119 L C -0.983 175.797 176.870 -0.151 0.000 1.057 119 L CA -0.260 54.320 54.840 -0.434 0.000 0.811 119 L CB 0.324 42.240 42.059 -0.239 0.000 1.184 119 L HN 0.404 nan 8.230 nan 0.000 0.429 120 V N 5.271 125.092 119.914 -0.155 0.000 2.459 120 V HA 0.383 4.501 4.120 -0.003 0.000 0.295 120 V C -0.053 176.013 176.094 -0.047 0.000 1.029 120 V CA -0.862 61.403 62.300 -0.059 0.000 0.874 120 V CB 1.904 33.706 31.823 -0.036 0.000 0.985 120 V HN 0.784 nan 8.190 nan 0.000 0.438 121 N N 4.186 122.891 118.700 0.010 0.000 2.511 121 N HA 0.377 5.115 4.740 -0.003 0.000 0.249 121 N C -0.612 174.926 175.510 0.047 0.000 0.971 121 N CA -0.496 52.572 53.050 0.031 0.000 0.938 121 N CB 0.911 39.448 38.487 0.084 0.000 1.131 121 N HN 0.593 nan 8.380 nan 0.000 0.505 122 R N 3.590 124.108 120.500 0.030 0.000 2.265 122 R HA 0.536 4.874 4.340 -0.003 0.000 0.328 122 R C -0.428 175.894 176.300 0.037 0.000 0.969 122 R CA -0.543 55.577 56.100 0.032 0.000 0.832 122 R CB 1.002 31.314 30.300 0.019 0.000 1.139 122 R HN 0.525 nan 8.270 nan 0.000 0.457 123 I N 0.749 121.339 120.570 0.034 0.000 2.646 123 I HA 0.357 4.525 4.170 -0.003 0.000 0.299 123 I C -0.287 175.821 176.117 -0.013 0.000 1.036 123 I CA -0.784 60.531 61.300 0.025 0.000 1.074 123 I CB 2.281 40.303 38.000 0.036 0.000 1.258 123 I HN 0.505 nan 8.210 nan 0.000 0.430 124 E N 5.753 125.941 120.200 -0.019 0.000 2.224 124 E HA 0.613 4.961 4.350 -0.003 0.000 0.265 124 E C -1.943 174.618 176.600 -0.066 0.000 0.878 124 E CA -0.702 55.666 56.400 -0.054 0.000 0.759 124 E CB 2.319 32.001 29.700 -0.030 0.000 1.164 124 E HN 0.626 nan 8.360 nan 0.000 0.414 125 L N 4.126 125.268 121.223 -0.134 0.000 2.385 125 L HA 0.611 4.949 4.340 -0.003 0.000 0.273 125 L C -1.520 175.261 176.870 -0.149 0.000 0.990 125 L CA -0.709 54.041 54.840 -0.149 0.000 0.821 125 L CB 1.401 43.318 42.059 -0.238 0.000 1.279 125 L HN 0.382 nan 8.230 nan 0.000 0.412 126 K N 3.339 123.706 120.400 -0.055 0.000 2.463 126 K HA 0.736 5.054 4.320 -0.003 0.000 0.255 126 K C -0.819 175.863 176.600 0.136 0.000 0.942 126 K CA -0.314 55.978 56.287 0.009 0.000 0.814 126 K CB 1.974 34.486 32.500 0.020 0.000 1.122 126 K HN 0.650 nan 8.250 nan 0.000 0.425 127 G N 4.727 113.659 108.800 0.219 0.000 2.461 127 G HA2 0.688 4.646 3.960 -0.003 0.000 0.323 127 G HA3 0.688 4.646 3.960 -0.003 0.000 0.323 127 G C -0.787 174.386 174.900 0.455 0.000 1.229 127 G CA -0.812 44.614 45.100 0.544 0.000 0.941 127 G HN 0.725 nan 8.290 nan 0.000 0.477 128 I N -1.410 119.399 120.570 0.398 0.000 3.074 128 I HA 0.611 4.780 4.170 -0.003 0.000 0.310 128 I C -0.556 175.580 176.117 0.033 0.000 1.153 128 I CA -1.040 60.387 61.300 0.211 0.000 0.993 128 I CB 2.603 40.662 38.000 0.098 0.000 1.237 128 I HN 0.444 nan 8.210 nan 0.000 0.443 129 D N 1.478 121.906 120.400 0.047 0.000 2.811 129 D HA -0.209 4.429 4.640 -0.003 0.000 0.231 129 D C -0.637 175.584 176.300 -0.132 0.000 1.157 129 D CA 1.179 55.155 54.000 -0.041 0.000 0.716 129 D CB -1.165 39.587 40.800 -0.080 0.000 1.077 129 D HN 0.401 nan 8.370 nan 0.000 0.428 130 F N 0.534 120.495 119.950 0.018 0.000 2.389 130 F HA 0.212 4.737 4.527 -0.003 0.000 0.337 130 F C 1.605 177.392 175.800 -0.022 0.000 1.112 130 F CA -0.223 57.763 58.000 -0.023 0.000 1.192 130 F CB 0.717 39.679 39.000 -0.063 0.000 1.185 130 F HN -0.434 nan 8.300 nan 0.000 0.552 131 K N 2.417 122.898 120.400 0.135 0.000 2.297 131 K HA 0.007 4.325 4.320 -0.003 0.000 0.286 131 K C 1.080 177.713 176.600 0.055 0.000 1.053 131 K CA 0.016 56.344 56.287 0.069 0.000 0.940 131 K CB 1.004 33.526 32.500 0.036 0.000 1.019 131 K HN 0.747 nan 8.250 nan 0.000 0.475 132 E N 2.362 122.588 120.200 0.042 0.000 2.219 132 E HA -0.224 4.124 4.350 -0.003 0.000 0.198 132 E C 0.222 176.813 176.600 -0.015 0.000 0.998 132 E CA 1.487 57.896 56.400 0.014 0.000 0.818 132 E CB 0.385 30.103 29.700 0.030 0.000 0.741 132 E HN 0.565 nan 8.360 nan 0.000 0.477 133 D N -1.017 119.381 120.400 -0.003 0.000 2.402 133 D HA 0.073 4.712 4.640 -0.003 0.000 0.216 133 D C 0.764 177.056 176.300 -0.013 0.000 1.128 133 D CA -0.063 53.931 54.000 -0.010 0.000 0.833 133 D CB 0.004 40.805 40.800 0.001 0.000 0.971 133 D HN 0.068 nan 8.370 nan 0.000 0.503 134 G N 0.703 109.496 108.800 -0.013 0.000 2.653 134 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.265 134 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.265 134 G C 0.911 175.784 174.900 -0.046 0.000 1.237 134 G CA -0.482 44.613 45.100 -0.008 0.000 0.946 134 G HN -0.023 nan 8.290 nan 0.000 0.522 135 N N -0.571 118.106 118.700 -0.038 0.000 2.459 135 N HA -0.090 4.649 4.740 -0.003 0.000 0.181 135 N C 1.937 177.355 175.510 -0.153 0.000 1.046 135 N CA 0.434 53.449 53.050 -0.059 0.000 0.904 135 N CB 0.037 38.516 38.487 -0.014 0.000 0.964 135 N HN 0.328 nan 8.380 nan 0.000 0.444 136 I N 1.056 121.495 120.570 -0.218 0.000 2.404 136 I HA -0.083 4.085 4.170 -0.003 0.000 0.231 136 I C 2.267 178.072 176.117 -0.520 0.000 1.064 136 I CA 0.625 61.678 61.300 -0.412 0.000 1.383 136 I CB -1.382 36.294 38.000 -0.539 0.000 1.171 136 I HN -0.009 nan 8.210 nan 0.000 0.422 137 L N 0.882 121.836 121.223 -0.449 0.000 2.349 137 L HA -0.113 4.225 4.340 -0.003 0.000 0.220 137 L C 2.216 178.832 176.870 -0.423 0.000 1.130 137 L CA 1.183 55.731 54.840 -0.485 0.000 0.791 137 L CB -0.993 40.892 42.059 -0.289 0.000 0.918 137 L HN 0.407 nan 8.230 nan 0.000 0.444 138 G N -2.851 105.782 108.800 -0.278 0.000 2.985 138 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.209 138 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.209 138 G C 0.339 175.205 174.900 -0.058 0.000 1.165 138 G CA -0.296 44.726 45.100 -0.130 0.000 0.776 138 G HN 0.524 nan 8.290 nan 0.000 0.541 139 H N -0.188 118.809 119.070 -0.122 0.000 2.592 139 H HA -0.116 4.438 4.556 -0.003 0.000 0.323 139 H C 0.652 175.946 175.328 -0.057 0.000 1.117 139 H CA 1.299 57.285 56.048 -0.104 0.000 1.120 139 H CB -1.160 28.541 29.762 -0.102 0.000 1.561 139 H HN 0.494 nan 8.280 nan 0.000 0.409 140 K N 0.565 120.974 120.400 0.016 0.000 2.387 140 K HA 0.287 4.605 4.320 -0.003 0.000 0.203 140 K C 0.806 177.427 176.600 0.036 0.000 1.030 140 K CA -0.082 56.221 56.287 0.028 0.000 1.099 140 K CB 1.189 33.695 32.500 0.010 0.000 0.863 140 K HN 0.147 nan 8.250 nan 0.000 0.529 141 L N 1.857 123.101 121.223 0.035 0.000 2.357 141 L HA 0.222 4.560 4.340 -0.003 0.000 0.273 141 L C 0.529 177.459 176.870 0.100 0.000 1.080 141 L CA -0.576 54.295 54.840 0.051 0.000 0.803 141 L CB 0.886 42.942 42.059 -0.005 0.000 1.174 141 L HN 0.106 nan 8.230 nan 0.000 0.443 142 E N 0.633 120.898 120.200 0.109 0.000 2.404 142 E HA -0.049 4.299 4.350 -0.003 0.000 0.261 142 E C -1.042 175.675 176.600 0.194 0.000 1.074 142 E CA -0.133 56.349 56.400 0.135 0.000 0.917 142 E CB 0.674 30.438 29.700 0.108 0.000 0.965 142 E HN 0.336 nan 8.360 nan 0.000 0.433 143 Y N 4.319 124.667 120.300 0.080 0.000 2.736 143 Y HA 0.092 4.640 4.550 -0.003 0.000 0.339 143 Y C -0.738 175.227 175.900 0.107 0.000 1.301 143 Y CA -0.324 57.833 58.100 0.095 0.000 1.676 143 Y CB -0.855 37.640 38.460 0.058 0.000 1.725 143 Y HN 0.488 nan 8.280 nan 0.000 0.466 144 N N 0.798 119.476 118.700 -0.036 0.000 3.364 144 N HA 0.384 5.123 4.740 -0.003 0.000 0.294 144 N C -2.317 173.281 175.510 0.146 0.000 1.562 144 N CA -1.003 52.042 53.050 -0.009 0.000 0.862 144 N CB 1.360 39.877 38.487 0.051 0.000 1.691 144 N HN 0.131 nan 8.380 nan 0.000 0.572 145 Y N -1.015 119.287 120.300 0.003 0.000 2.558 145 Y HA 0.477 5.026 4.550 -0.002 0.000 0.333 145 Y C -1.261 174.675 175.900 0.060 0.000 1.125 145 Y CA -0.753 57.392 58.100 0.076 0.000 1.039 145 Y CB 1.823 40.316 38.460 0.056 0.000 1.331 145 Y HN 0.572 nan 8.280 nan 0.000 0.456 146 N N 0.873 119.566 118.700 -0.012 0.000 2.502 146 N HA 0.428 5.166 4.740 -0.003 0.000 0.280 146 N C -1.163 174.254 175.510 -0.155 0.000 1.223 146 N CA -0.596 52.389 53.050 -0.109 0.000 0.966 146 N CB 1.633 39.956 38.487 -0.275 0.000 1.203 146 N HN 0.460 nan 8.380 nan 0.000 0.565 147 S N -0.185 115.349 115.700 -0.276 0.000 2.562 147 S HA 0.387 4.855 4.470 -0.003 0.000 0.275 147 S C -0.736 173.557 174.600 -0.512 0.000 1.281 147 S CA -0.367 57.717 58.200 -0.194 0.000 1.045 147 S CB 0.243 63.395 63.200 -0.081 0.000 0.962 147 S HN 0.445 nan 8.310 nan 0.000 0.503 148 H N 0.430 119.503 119.070 0.006 0.000 2.961 148 H HA 0.449 5.003 4.556 -0.004 0.000 0.371 148 H C -0.846 174.422 175.328 -0.100 0.000 1.190 148 H CA -0.904 55.119 56.048 -0.042 0.000 1.138 148 H CB 0.979 30.716 29.762 -0.042 0.000 1.816 148 H HN 0.383 nan 8.280 nan 0.000 0.551 149 N N 1.139 119.816 118.700 -0.038 0.000 2.425 149 N HA 0.242 4.980 4.740 -0.003 0.000 0.268 149 N C -0.929 174.297 175.510 -0.472 0.000 0.991 149 N CA -0.433 52.466 53.050 -0.251 0.000 0.931 149 N CB 1.984 40.162 38.487 -0.515 0.000 1.130 149 N HN 0.210 nan 8.380 nan 0.000 0.493 150 V N 3.959 123.620 119.914 -0.421 0.000 2.348 150 V HA 0.221 4.339 4.120 -0.003 0.000 0.270 150 V C -0.503 175.381 176.094 -0.351 0.000 1.037 150 V CA -0.624 61.413 62.300 -0.439 0.000 0.872 150 V CB -0.555 30.963 31.823 -0.509 0.000 1.002 150 V HN 0.435 nan 8.190 nan 0.000 0.464 151 Y N 5.198 125.537 120.300 0.065 0.000 2.336 151 Y HA 0.540 5.088 4.550 -0.003 0.000 0.335 151 Y C 0.404 176.305 175.900 0.002 0.000 1.046 151 Y CA -0.459 57.667 58.100 0.044 0.000 1.198 151 Y CB 0.731 39.214 38.460 0.038 0.000 1.182 151 Y HN 0.445 nan 8.280 nan 0.000 0.502 152 I N 5.029 125.598 120.570 -0.003 0.000 2.474 152 I HA 0.492 4.660 4.170 -0.003 0.000 0.294 152 I C -0.483 175.591 176.117 -0.072 0.000 1.005 152 I CA -0.636 60.607 61.300 -0.096 0.000 1.113 152 I CB 1.518 39.346 38.000 -0.286 0.000 1.289 152 I HN 0.502 nan 8.210 nan 0.000 0.436 153 M N 4.194 123.778 119.600 -0.028 0.000 2.572 153 M HA 0.603 5.081 4.480 -0.003 0.000 0.299 153 M C -0.459 175.816 176.300 -0.042 0.000 1.205 153 M CA -0.660 54.636 55.300 -0.006 0.000 0.876 153 M CB 2.408 35.016 32.600 0.013 0.000 1.728 153 M HN 0.620 nan 8.290 nan 0.000 0.458 154 A N 0.867 123.675 122.820 -0.021 0.000 2.371 154 A HA 0.314 4.633 4.320 -0.003 0.000 0.257 154 A C -0.512 177.041 177.584 -0.052 0.000 1.089 154 A CA -0.059 51.949 52.037 -0.049 0.000 0.794 154 A CB 0.134 19.133 19.000 -0.002 0.000 1.029 154 A HN 0.789 nan 8.150 nan 0.000 0.488 155 D N 1.919 122.269 120.400 -0.082 0.000 2.483 155 D HA 0.220 4.858 4.640 -0.003 0.000 0.281 155 D C 0.871 177.150 176.300 -0.036 0.000 1.174 155 D CA -0.288 53.679 54.000 -0.056 0.000 0.938 155 D CB 0.230 40.984 40.800 -0.075 0.000 1.002 155 D HN 0.568 nan 8.370 nan 0.000 0.501 156 K N 0.772 121.163 120.400 -0.015 0.000 2.001 156 K HA -0.269 4.049 4.320 -0.003 0.000 0.223 156 K C 1.779 178.381 176.600 0.003 0.000 1.055 156 K CA 1.278 57.565 56.287 -0.001 0.000 0.965 156 K CB -0.103 32.400 32.500 0.006 0.000 0.730 156 K HN 0.289 nan 8.250 nan 0.000 0.449 157 Q N 1.487 121.289 119.800 0.003 0.000 2.142 157 Q HA -0.231 4.107 4.340 -0.003 0.000 0.213 157 Q C 1.407 177.414 176.000 0.011 0.000 1.004 157 Q CA 1.968 57.775 55.803 0.007 0.000 0.883 157 Q CB -0.077 28.664 28.738 0.005 0.000 0.939 157 Q HN 0.342 nan 8.270 nan 0.000 0.413 158 K N 0.132 120.535 120.400 0.005 0.000 2.444 158 K HA 0.005 4.324 4.320 -0.003 0.000 0.193 158 K C 0.431 177.044 176.600 0.022 0.000 1.024 158 K CA 0.353 56.647 56.287 0.013 0.000 1.077 158 K CB 0.017 32.520 32.500 0.004 0.000 0.833 158 K HN 0.244 nan 8.250 nan 0.000 0.517 159 N N 0.464 119.175 118.700 0.019 0.000 2.721 159 N HA -0.190 4.549 4.740 -0.003 0.000 0.249 159 N C -0.440 175.103 175.510 0.056 0.000 1.072 159 N CA 0.972 54.049 53.050 0.044 0.000 0.710 159 N CB -0.882 37.645 38.487 0.067 0.000 0.993 159 N HN 0.453 nan 8.380 nan 0.000 0.547 160 G N -1.080 107.682 108.800 -0.062 0.000 3.003 160 G HA2 0.736 4.694 3.960 -0.003 0.000 0.243 160 G HA3 0.736 4.694 3.960 -0.003 0.000 0.243 160 G C -0.615 174.000 174.900 -0.475 0.000 1.176 160 G CA -0.298 44.627 45.100 -0.292 0.000 0.812 160 G HN 0.589 nan 8.290 nan 0.000 0.584 161 I N -2.871 117.315 120.570 -0.641 0.000 3.074 161 I HA 0.778 4.946 4.170 -0.003 0.000 0.310 161 I C -1.300 174.675 176.117 -0.237 0.000 1.153 161 I CA -1.188 59.841 61.300 -0.452 0.000 0.993 161 I CB 2.648 40.274 38.000 -0.623 0.000 1.237 161 I HN 0.194 nan 8.210 nan 0.000 0.443 162 K N 2.415 122.745 120.400 -0.117 0.000 2.345 162 K HA 0.741 5.059 4.320 -0.003 0.000 0.255 162 K C -1.562 175.063 176.600 0.041 0.000 0.934 162 K CA -0.778 55.502 56.287 -0.013 0.000 0.801 162 K CB 2.881 35.390 32.500 0.015 0.000 1.137 162 K HN 0.493 nan 8.250 nan 0.000 0.424 163 V N 2.826 122.810 119.914 0.117 0.000 2.604 163 V HA 0.424 4.542 4.120 -0.003 0.000 0.305 163 V C -0.560 175.686 176.094 0.253 0.000 1.043 163 V CA -1.012 61.411 62.300 0.205 0.000 0.888 163 V CB 1.889 33.875 31.823 0.272 0.000 0.995 163 V HN 0.738 nan 8.190 nan 0.000 0.429 164 N N 3.478 122.359 118.700 0.301 0.000 2.249 164 N HA 0.805 5.543 4.740 -0.003 0.000 0.296 164 N C -1.288 174.463 175.510 0.401 0.000 1.051 164 N CA -0.178 52.989 53.050 0.195 0.000 0.815 164 N CB 2.944 41.498 38.487 0.110 0.000 1.487 164 N HN 0.687 nan 8.380 nan 0.000 0.475 165 F N -1.162 118.765 119.950 -0.038 0.000 2.799 165 F HA 0.491 5.016 4.527 -0.003 0.000 0.316 165 F C -1.591 174.123 175.800 -0.143 0.000 1.155 165 F CA -1.098 56.875 58.000 -0.045 0.000 0.916 165 F CB 1.050 39.988 39.000 -0.103 0.000 1.294 165 F HN 0.042 nan 8.300 nan 0.000 0.447 166 K N 2.957 123.359 120.400 0.004 0.000 2.413 166 K HA 0.581 4.899 4.320 -0.003 0.000 0.257 166 K C -1.284 175.242 176.600 -0.123 0.000 0.946 166 K CA -0.800 55.419 56.287 -0.112 0.000 0.823 166 K CB 2.307 34.778 32.500 -0.048 0.000 1.109 166 K HN 0.455 nan 8.250 nan 0.000 0.427 167 I N 3.145 123.533 120.570 -0.304 0.000 2.428 167 I HA 0.221 4.389 4.170 -0.003 0.000 0.289 167 I C 0.346 176.263 176.117 -0.334 0.000 1.019 167 I CA -0.520 60.453 61.300 -0.546 0.000 1.351 167 I CB 0.935 38.538 38.000 -0.663 0.000 1.412 167 I HN 0.450 nan 8.210 nan 0.000 0.513 168 R N 5.527 125.954 120.500 -0.122 0.000 2.239 168 R HA 0.335 4.673 4.340 -0.003 0.000 0.332 168 R C -0.705 175.503 176.300 -0.154 0.000 0.988 168 R CA -0.654 55.401 56.100 -0.074 0.000 0.859 168 R CB 0.737 31.055 30.300 0.029 0.000 1.148 168 R HN 0.441 nan 8.270 nan 0.000 0.482 169 H N 2.699 121.774 119.070 0.008 0.000 2.761 169 H HA 0.144 4.699 4.556 -0.003 0.000 0.284 169 H C -0.075 175.267 175.328 0.023 0.000 1.105 169 H CA -0.595 55.454 56.048 0.002 0.000 1.352 169 H CB 0.496 30.304 29.762 0.076 0.000 1.423 169 H HN 0.370 nan 8.280 nan 0.000 0.464 170 N N 3.794 122.566 118.700 0.119 0.000 2.454 170 N HA 0.020 4.758 4.740 -0.003 0.000 0.260 170 N C 0.509 176.077 175.510 0.096 0.000 1.218 170 N CA 0.280 53.380 53.050 0.084 0.000 0.904 170 N CB 1.231 39.753 38.487 0.058 0.000 1.065 170 N HN 0.499 nan 8.380 nan 0.000 0.462 171 I N 1.531 122.148 120.570 0.078 0.000 2.428 171 I HA 0.051 4.220 4.170 -0.003 0.000 0.296 171 I C 1.684 177.835 176.117 0.057 0.000 0.985 171 I CA -0.489 60.852 61.300 0.068 0.000 1.260 171 I CB 1.131 39.167 38.000 0.060 0.000 1.389 171 I HN 0.449 nan 8.210 nan 0.000 0.484 172 E N 2.667 122.900 120.200 0.055 0.000 2.147 172 E HA -0.304 4.044 4.350 -0.003 0.000 0.199 172 E C 1.261 177.884 176.600 0.039 0.000 1.005 172 E CA 2.087 58.517 56.400 0.049 0.000 0.810 172 E CB -0.107 29.621 29.700 0.047 0.000 0.736 172 E HN 0.816 nan 8.360 nan 0.000 0.460 173 D N -1.217 119.204 120.400 0.035 0.000 2.219 173 D HA -0.075 4.563 4.640 -0.003 0.000 0.205 173 D C 1.387 177.704 176.300 0.028 0.000 0.970 173 D CA 1.341 55.358 54.000 0.029 0.000 0.851 173 D CB 0.063 40.879 40.800 0.026 0.000 0.943 173 D HN 0.260 nan 8.370 nan 0.000 0.488 174 G N -1.286 107.533 108.800 0.033 0.000 2.318 174 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.172 174 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.172 174 G C 0.415 175.334 174.900 0.030 0.000 1.002 174 G CA 0.208 45.326 45.100 0.030 0.000 0.697 174 G HN 0.533 nan 8.290 nan 0.000 0.483 175 S N -1.204 114.517 115.700 0.034 0.000 2.552 175 S HA 0.801 5.269 4.470 -0.003 0.000 0.271 175 S C 0.032 174.659 174.600 0.046 0.000 1.168 175 S CA 0.325 58.546 58.200 0.035 0.000 1.026 175 S CB 1.409 64.630 63.200 0.035 0.000 1.120 175 S HN 0.889 nan 8.310 nan 0.000 0.514 176 V N 1.944 121.889 119.914 0.051 0.000 2.686 176 V HA 0.438 4.557 4.120 -0.003 0.000 0.306 176 V C -1.114 175.032 176.094 0.087 0.000 1.065 176 V CA -0.709 61.631 62.300 0.066 0.000 0.894 176 V CB 1.709 33.560 31.823 0.047 0.000 1.004 176 V HN 0.823 nan 8.190 nan 0.000 0.424 177 Q N 3.782 123.663 119.800 0.136 0.000 2.368 177 Q HA 0.604 4.942 4.340 -0.003 0.000 0.256 177 Q C -1.317 174.801 176.000 0.197 0.000 0.980 177 Q CA -0.185 55.728 55.803 0.184 0.000 0.887 177 Q CB 1.242 30.122 28.738 0.236 0.000 1.221 177 Q HN 0.584 nan 8.270 nan 0.000 0.458 178 L N 2.751 124.051 121.223 0.129 0.000 2.395 178 L HA 0.734 5.072 4.340 -0.003 0.000 0.269 178 L C -0.225 176.673 176.870 0.046 0.000 1.133 178 L CA -0.017 54.856 54.840 0.055 0.000 0.812 178 L CB 1.556 43.629 42.059 0.022 0.000 1.125 178 L HN 0.780 nan 8.230 nan 0.000 0.452 179 A N 1.602 124.374 122.820 -0.080 0.000 2.651 179 A HA 0.479 4.797 4.320 -0.003 0.000 0.290 179 A C -1.038 176.442 177.584 -0.173 0.000 1.185 179 A CA -0.684 51.188 52.037 -0.275 0.000 0.746 179 A CB 0.044 18.831 19.000 -0.355 0.000 1.213 179 A HN 0.623 nan 8.150 nan 0.000 0.429 180 D N 1.976 122.269 120.400 -0.180 0.000 2.371 180 D HA 0.394 5.032 4.640 -0.003 0.000 0.256 180 D C -0.302 175.769 176.300 -0.382 0.000 1.193 180 D CA 1.225 55.095 54.000 -0.217 0.000 0.881 180 D CB 0.274 41.023 40.800 -0.085 0.000 1.143 180 D HN 0.550 nan 8.370 nan 0.000 0.473 181 H N 1.716 120.287 119.070 -0.831 0.000 2.459 181 H HA 0.376 4.930 4.556 -0.004 0.000 0.332 181 H C -0.797 173.939 175.328 -0.986 0.000 1.094 181 H CA -0.377 55.133 56.048 -0.897 0.000 1.224 181 H CB 0.528 29.395 29.762 -1.491 0.000 1.449 181 H HN 0.365 nan 8.280 nan 0.000 0.484 182 Y N 1.388 121.647 120.300 -0.068 0.000 2.331 182 Y HA 0.331 4.878 4.550 -0.004 0.000 0.334 182 Y C -0.001 175.927 175.900 0.048 0.000 0.960 182 Y CA -0.672 57.435 58.100 0.012 0.000 1.130 182 Y CB 1.681 40.178 38.460 0.061 0.000 1.164 182 Y HN 0.513 nan 8.280 nan 0.000 0.458 183 Q N 3.091 123.006 119.800 0.191 0.000 2.372 183 Q HA 0.531 4.869 4.340 -0.003 0.000 0.273 183 Q C -1.700 174.390 176.000 0.150 0.000 1.078 183 Q CA -0.881 55.039 55.803 0.195 0.000 0.806 183 Q CB 2.105 31.008 28.738 0.275 0.000 1.332 183 Q HN 0.743 nan 8.270 nan 0.000 0.435 184 Q N 2.283 122.158 119.800 0.125 0.000 2.323 184 Q HA 0.485 4.823 4.340 -0.003 0.000 0.271 184 Q C -1.526 174.511 176.000 0.062 0.000 1.048 184 Q CA -0.825 55.017 55.803 0.065 0.000 0.792 184 Q CB 2.150 30.927 28.738 0.064 0.000 1.280 184 Q HN 0.528 nan 8.270 nan 0.000 0.441 185 N N 0.892 119.565 118.700 -0.045 0.000 2.296 185 N HA 0.511 5.249 4.740 -0.003 0.000 0.294 185 N C -1.527 173.956 175.510 -0.046 0.000 1.033 185 N CA -0.453 52.581 53.050 -0.025 0.000 0.839 185 N CB 2.071 40.445 38.487 -0.190 0.000 1.395 185 N HN 0.531 nan 8.380 nan 0.000 0.479 186 T N -1.278 113.393 114.554 0.195 0.000 2.886 186 T HA 0.585 4.933 4.350 -0.003 0.000 0.292 186 T C -3.061 171.864 174.700 0.376 0.000 1.012 186 T CA -2.124 60.115 62.100 0.232 0.000 0.982 186 T CB 2.265 71.218 68.868 0.141 0.000 1.018 186 T HN 0.133 nan 8.240 nan 0.000 0.451 187 P HA 0.280 nan 4.420 nan 0.000 0.271 187 P C 0.587 178.000 177.300 0.188 0.000 1.218 187 P CA -0.473 62.794 63.100 0.277 0.000 0.780 187 P CB 1.162 32.974 31.700 0.186 0.000 0.901 188 I N 0.794 121.457 120.570 0.155 0.000 2.480 188 I HA -0.004 4.164 4.170 -0.003 0.000 0.251 188 I C 1.681 177.846 176.117 0.080 0.000 1.124 188 I CA 0.830 62.194 61.300 0.107 0.000 1.444 188 I CB -0.568 37.482 38.000 0.084 0.000 1.098 188 I HN 0.430 nan 8.210 nan 0.000 0.428 189 G N 0.095 108.938 108.800 0.072 0.000 2.572 189 G HA2 0.049 4.007 3.960 -0.003 0.000 0.261 189 G HA3 0.049 4.007 3.960 -0.003 0.000 0.261 189 G C 0.051 174.984 174.900 0.054 0.000 1.197 189 G CA -0.266 44.865 45.100 0.052 0.000 0.870 189 G HN 0.131 nan 8.290 nan 0.000 0.548 190 D N 0.097 120.522 120.400 0.041 0.000 2.360 190 D HA 0.073 4.712 4.640 -0.003 0.000 0.210 190 D C 1.728 178.048 176.300 0.034 0.000 1.047 190 D CA 0.316 54.339 54.000 0.040 0.000 0.854 190 D CB 0.408 41.227 40.800 0.032 0.000 0.936 190 D HN 0.420 nan 8.370 nan 0.000 0.514 191 G N 2.213 111.029 108.800 0.027 0.000 2.631 191 G HA2 0.230 4.188 3.960 -0.003 0.000 0.271 191 G HA3 0.230 4.188 3.960 -0.003 0.000 0.271 191 G C -2.057 172.855 174.900 0.021 0.000 1.302 191 G CA -0.593 44.519 45.100 0.019 0.000 1.002 191 G HN -0.021 nan 8.290 nan 0.000 0.519 192 P HA 0.370 nan 4.420 nan 0.000 0.279 192 P C -0.328 176.972 177.300 -0.000 0.000 1.239 192 P CA -0.178 62.929 63.100 0.012 0.000 0.789 192 P CB 1.522 33.224 31.700 0.004 0.000 0.933 193 V N 0.549 120.471 119.914 0.014 0.000 3.126 193 V HA 0.543 4.661 4.120 -0.003 0.000 0.314 193 V C -0.426 175.678 176.094 0.016 0.000 1.138 193 V CA -1.360 60.932 62.300 -0.013 0.000 1.034 193 V CB 1.635 33.461 31.823 0.006 0.000 1.075 193 V HN 0.294 nan 8.190 nan 0.000 0.442 194 L N 2.207 123.425 121.223 -0.008 0.000 2.281 194 L HA 0.457 4.795 4.340 -0.003 0.000 0.285 194 L C -0.473 176.451 176.870 0.090 0.000 1.074 194 L CA -0.251 54.591 54.840 0.003 0.000 0.817 194 L CB 0.975 42.989 42.059 -0.076 0.000 1.168 194 L HN 0.498 nan 8.230 nan 0.000 0.434 195 L N 6.560 127.827 121.223 0.073 0.000 2.257 195 L HA 0.426 4.764 4.340 -0.003 0.000 0.290 195 L C -1.873 175.064 176.870 0.112 0.000 1.044 195 L CA -1.719 53.169 54.840 0.080 0.000 0.810 195 L CB 1.034 43.126 42.059 0.055 0.000 1.193 195 L HN 0.409 nan 8.230 nan 0.000 0.425 196 P HA 0.236 nan 4.420 nan 0.000 0.281 196 P C -1.078 176.336 177.300 0.189 0.000 1.249 196 P CA -0.587 62.678 63.100 0.274 0.000 0.810 196 P CB 1.565 33.457 31.700 0.321 0.000 1.008 197 D N 0.832 121.288 120.400 0.094 0.000 2.383 197 D HA 0.146 4.784 4.640 -0.003 0.000 0.248 197 D C 0.227 176.575 176.300 0.079 0.000 1.170 197 D CA -0.036 53.968 54.000 0.007 0.000 0.977 197 D CB 0.202 40.937 40.800 -0.110 0.000 1.120 197 D HN 0.267 nan 8.370 nan 0.000 0.481 198 N N 1.510 120.256 118.700 0.077 0.000 2.411 198 N HA 0.052 4.790 4.740 -0.003 0.000 0.261 198 N C 0.058 175.688 175.510 0.200 0.000 1.248 198 N CA 0.548 53.668 53.050 0.117 0.000 0.885 198 N CB 0.126 38.661 38.487 0.080 0.000 1.062 198 N HN 0.443 nan 8.380 nan 0.000 0.471 199 H N -0.637 118.496 119.070 0.105 0.000 2.883 199 H HA 0.416 4.970 4.556 -0.003 0.000 0.277 199 H C -1.360 174.113 175.328 0.242 0.000 1.451 199 H CA -0.858 55.270 56.048 0.135 0.000 1.157 199 H CB 0.674 30.428 29.762 -0.013 0.000 1.851 199 H HN 0.490 nan 8.280 nan 0.000 0.566 200 Y N -0.402 119.884 120.300 -0.023 0.000 2.615 200 Y HA 0.668 5.218 4.550 -0.001 0.000 0.341 200 Y C -1.762 174.049 175.900 -0.148 0.000 1.089 200 Y CA -1.592 56.384 58.100 -0.206 0.000 1.049 200 Y CB 1.438 39.683 38.460 -0.359 0.000 1.296 200 Y HN 0.526 nan 8.280 nan 0.000 0.470 201 L N 2.868 124.008 121.223 -0.140 0.000 2.276 201 L HA 0.403 4.741 4.340 -0.003 0.000 0.286 201 L C 0.119 176.931 176.870 -0.096 0.000 1.024 201 L CA -0.836 53.894 54.840 -0.183 0.000 0.826 201 L CB 1.739 43.714 42.059 -0.139 0.000 1.211 201 L HN 0.825 nan 8.230 nan 0.000 0.422 202 S N 2.352 117.985 115.700 -0.110 0.000 2.423 202 S HA 0.257 4.725 4.470 -0.003 0.000 0.302 202 S C 0.027 174.623 174.600 -0.006 0.000 1.143 202 S CA -0.370 57.841 58.200 0.018 0.000 1.080 202 S CB -0.079 63.133 63.200 0.020 0.000 1.081 202 S HN 0.567 nan 8.310 nan 0.000 0.522 203 T N 5.988 120.544 114.554 0.002 0.000 2.824 203 T HA 0.454 4.803 4.350 -0.003 0.000 0.280 203 T C -0.571 174.175 174.700 0.078 0.000 0.995 203 T CA -0.621 61.489 62.100 0.018 0.000 1.009 203 T CB 1.407 70.251 68.868 -0.041 0.000 0.955 203 T HN 0.634 nan 8.240 nan 0.000 0.452 204 Q N 0.987 120.844 119.800 0.097 0.000 2.375 204 Q HA 0.669 5.007 4.340 -0.003 0.000 0.271 204 Q C -1.384 174.650 176.000 0.057 0.000 1.074 204 Q CA -0.802 55.073 55.803 0.120 0.000 0.808 204 Q CB 2.131 30.978 28.738 0.181 0.000 1.327 204 Q HN 0.681 nan 8.270 nan 0.000 0.441 205 C N 1.448 120.786 119.300 0.062 0.000 2.608 205 C HA 0.886 5.344 4.460 -0.003 0.000 0.325 205 C C -0.650 174.329 174.990 -0.018 0.000 1.147 205 C CA -0.709 58.269 59.018 -0.067 0.000 1.359 205 C CB 1.224 28.797 27.740 -0.279 0.000 1.912 205 C HN 0.860 nan 8.230 nan 0.000 0.466 206 A N 3.619 126.387 122.820 -0.087 0.000 2.343 206 A HA 0.867 5.185 4.320 -0.003 0.000 0.308 206 A C -1.023 176.498 177.584 -0.106 0.000 1.092 206 A CA -0.363 51.640 52.037 -0.057 0.000 0.751 206 A CB 0.616 19.590 19.000 -0.043 0.000 1.203 206 A HN 0.867 nan 8.150 nan 0.000 0.452 207 L N 2.475 123.614 121.223 -0.140 0.000 2.309 207 L HA 0.722 5.060 4.340 -0.003 0.000 0.282 207 L C 0.488 177.304 176.870 -0.089 0.000 1.036 207 L CA -0.399 54.292 54.840 -0.249 0.000 0.806 207 L CB 1.722 43.385 42.059 -0.660 0.000 1.220 207 L HN 0.886 nan 8.230 nan 0.000 0.429 208 S N 1.686 117.424 115.700 0.063 0.000 2.720 208 S HA 0.719 5.187 4.470 -0.003 0.000 0.287 208 S C -1.136 173.568 174.600 0.173 0.000 1.168 208 S CA -1.129 57.174 58.200 0.172 0.000 0.832 208 S CB 2.677 65.914 63.200 0.061 0.000 1.166 208 S HN 0.386 nan 8.310 nan 0.000 0.493 209 K N 0.750 121.202 120.400 0.085 0.000 2.385 209 K HA 0.472 4.790 4.320 -0.003 0.000 0.248 209 K C -1.717 174.981 176.600 0.163 0.000 0.955 209 K CA -0.531 55.772 56.287 0.026 0.000 0.816 209 K CB 1.816 34.258 32.500 -0.097 0.000 1.250 209 K HN 0.773 nan 8.250 nan 0.000 0.434 210 D N 3.686 124.334 120.400 0.414 0.000 2.380 210 D HA 0.131 4.769 4.640 -0.003 0.000 0.230 210 D C -1.388 174.948 176.300 0.059 0.000 1.154 210 D CA -2.037 52.034 54.000 0.119 0.000 0.859 210 D CB 1.210 41.961 40.800 -0.081 0.000 1.045 210 D HN 0.098 nan 8.370 nan 0.000 0.495 211 P HA -0.114 nan 4.420 nan 0.000 0.221 211 P C 0.325 177.613 177.300 -0.020 0.000 1.145 211 P CA 0.738 63.843 63.100 0.008 0.000 0.795 211 P CB 0.514 32.216 31.700 0.004 0.000 0.775 212 N N -0.266 118.405 118.700 -0.049 0.000 2.230 212 N HA 0.033 4.771 4.740 -0.003 0.000 0.202 212 N C 0.195 175.640 175.510 -0.108 0.000 1.119 212 N CA 0.179 53.191 53.050 -0.064 0.000 0.851 212 N CB 0.256 38.709 38.487 -0.057 0.000 0.990 212 N HN 0.227 nan 8.380 nan 0.000 0.497 213 E N 1.340 121.434 120.200 -0.176 0.000 2.115 213 E HA 0.183 4.531 4.350 -0.003 0.000 0.282 213 E C 0.543 177.031 176.600 -0.187 0.000 0.987 213 E CA -0.293 55.923 56.400 -0.305 0.000 0.797 213 E CB 0.703 29.922 29.700 -0.800 0.000 1.086 213 E HN -0.238 nan 8.360 nan 0.000 0.397 214 K N 3.298 123.632 120.400 -0.110 0.000 2.361 214 K HA 0.156 4.474 4.320 -0.003 0.000 0.196 214 K C 0.233 176.835 176.600 0.004 0.000 1.039 214 K CA 0.275 56.541 56.287 -0.035 0.000 1.001 214 K CB 0.163 32.647 32.500 -0.027 0.000 0.795 214 K HN 0.410 nan 8.250 nan 0.000 0.495 215 R N 1.425 121.919 120.500 -0.010 0.000 2.560 215 R HA 0.086 4.424 4.340 -0.003 0.000 0.270 215 R C -0.079 176.348 176.300 0.213 0.000 1.074 215 R CA -0.588 55.554 56.100 0.070 0.000 1.140 215 R CB 0.382 30.713 30.300 0.053 0.000 1.073 215 R HN -0.079 nan 8.270 nan 0.000 0.527 216 D N 2.110 122.657 120.400 0.246 0.000 2.401 216 D HA 0.006 4.645 4.640 -0.003 0.000 0.254 216 D C -0.455 176.163 176.300 0.530 0.000 1.192 216 D CA 0.623 54.840 54.000 0.362 0.000 0.885 216 D CB 0.308 41.281 40.800 0.288 0.000 1.147 216 D HN 0.521 nan 8.370 nan 0.000 0.478 217 H N 1.429 120.572 119.070 0.122 0.000 2.933 217 H HA 0.565 5.120 4.556 -0.003 0.000 0.310 217 H C -1.503 173.247 175.328 -0.963 0.000 1.351 217 H CA -1.195 54.682 56.048 -0.286 0.000 1.137 217 H CB 1.020 30.689 29.762 -0.155 0.000 1.853 217 H HN 0.400 nan 8.280 nan 0.000 0.539 218 M N 1.997 121.004 119.600 -0.988 0.000 2.238 218 M HA 0.425 4.903 4.480 -0.003 0.000 0.278 218 M C -2.101 174.091 176.300 -0.180 0.000 1.040 218 M CA -0.693 54.168 55.300 -0.731 0.000 0.969 218 M CB 1.888 33.916 32.600 -0.954 0.000 1.694 218 M HN 0.360 nan 8.290 nan 0.000 0.472 219 V N 5.272 125.143 119.914 -0.072 0.000 2.439 219 V HA 0.596 4.714 4.120 -0.003 0.000 0.282 219 V C -0.810 175.267 176.094 -0.027 0.000 1.039 219 V CA -0.657 61.626 62.300 -0.027 0.000 0.913 219 V CB 1.441 33.265 31.823 0.001 0.000 0.983 219 V HN 0.751 nan 8.190 nan 0.000 0.460 220 L N 6.496 127.701 121.223 -0.030 0.000 2.410 220 L HA 0.771 5.109 4.340 -0.003 0.000 0.270 220 L C -1.221 175.583 176.870 -0.110 0.000 0.983 220 L CA -0.505 54.314 54.840 -0.035 0.000 0.822 220 L CB 1.748 43.875 42.059 0.113 0.000 1.285 220 L HN 0.605 nan 8.230 nan 0.000 0.409 221 L N 3.911 125.034 121.223 -0.166 0.000 2.365 221 L HA 0.716 5.054 4.340 -0.003 0.000 0.273 221 L C -1.041 175.632 176.870 -0.327 0.000 1.000 221 L CA 0.203 54.878 54.840 -0.276 0.000 0.819 221 L CB 1.868 43.734 42.059 -0.320 0.000 1.284 221 L HN 0.779 nan 8.230 nan 0.000 0.418 222 E N 3.761 123.727 120.200 -0.390 0.000 2.314 222 E HA 0.491 4.840 4.350 -0.003 0.000 0.272 222 E C -1.835 174.563 176.600 -0.336 0.000 0.884 222 E CA -0.538 55.682 56.400 -0.300 0.000 0.753 222 E CB 2.178 31.791 29.700 -0.144 0.000 1.213 222 E HN 0.385 nan 8.360 nan 0.000 0.432 223 F N 1.449 121.401 119.950 0.003 0.000 2.507 223 F HA 0.421 4.946 4.527 -0.004 0.000 0.328 223 F C -0.542 175.259 175.800 0.002 0.000 1.136 223 F CA -0.838 57.172 58.000 0.017 0.000 0.930 223 F CB 1.678 40.691 39.000 0.021 0.000 1.166 223 F HN 0.088 nan 8.300 nan 0.000 0.436 224 V N 2.532 122.564 119.914 0.198 0.000 2.577 224 V HA 0.661 4.779 4.120 -0.003 0.000 0.303 224 V C -0.564 175.543 176.094 0.023 0.000 1.042 224 V CA -0.601 61.742 62.300 0.071 0.000 0.872 224 V CB 2.224 34.060 31.823 0.022 0.000 0.998 224 V HN 0.749 nan 8.190 nan 0.000 0.423 225 T N 3.595 118.115 114.554 -0.056 0.000 2.879 225 T HA 0.693 5.041 4.350 -0.003 0.000 0.290 225 T C 0.027 174.563 174.700 -0.273 0.000 0.993 225 T CA -0.272 61.748 62.100 -0.132 0.000 0.975 225 T CB 1.763 70.573 68.868 -0.095 0.000 0.981 225 T HN 0.974 nan 8.240 nan 0.000 0.439 226 A N 2.400 124.953 122.820 -0.444 0.000 2.371 226 A HA 0.895 5.213 4.320 -0.003 0.000 0.257 226 A C 0.396 177.691 177.584 -0.482 0.000 1.089 226 A CA -0.080 51.601 52.037 -0.593 0.000 0.794 226 A CB 0.133 18.415 19.000 -1.197 0.000 1.029 226 A HN 1.250 nan 8.150 nan 0.000 0.488 227 A N -0.279 122.181 122.820 -0.599 0.000 2.594 227 A HA 0.791 5.109 4.320 -0.003 0.000 0.307 227 A C 0.672 177.976 177.584 -0.467 0.000 1.203 227 A CA 0.008 51.736 52.037 -0.516 0.000 0.644 227 A CB -0.181 18.488 19.000 -0.552 0.000 1.349 227 A HN 2.633 nan 8.150 nan 0.000 0.510 228 G N -1.445 107.301 108.800 -0.090 0.000 2.175 228 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.244 228 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.244 228 G C 0.039 175.038 174.900 0.165 0.000 0.982 228 G CA 0.488 45.747 45.100 0.265 0.000 0.641 228 G HN 1.066 nan 8.290 nan 0.000 0.527 229 I N 0.000 120.630 120.570 0.100 0.000 2.984 229 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 229 I CA 0.000 61.360 61.300 0.100 0.000 1.566 229 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494