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 1ll0_1_H DATA FIRST_RESID -1 DATA SEQUENCE MXTDQAFVTL TTNDAYAKGA LVLGSSLKQH RTSRRLAVLT TPQVSDTMRK DATA SEQUENCE ALEIVFDEVI TVDILDSGDS AHLTLMKRPE LGVTLTKLHC WSLTQYSKCV DATA SEQUENCE FMDADTLVLA NIDDLFEREE LSAAPDPGWP DCFNSGVFVY QPSVETYNQL DATA SEQUENCE LHVASEQGSF DGGDQGLLNT FFNSWATTDI RKHLPFIYNL SSISIYSYLP DATA SEQUENCE AFKAFGANAK VVHFLGQTKP WNYTYDTKTK SVRSEXXXXX MTHPQFLNVW DATA SEQUENCE WDIFTTSVVP LLQQFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.260 176.300 -0.066 0.000 1.140 -1 M CA 0.000 55.239 55.300 -0.102 0.000 0.988 -1 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 2 D N 0.540 120.965 120.400 0.043 0.000 2.513 2 D HA 0.176 4.816 4.640 0.000 0.000 0.222 2 D C 0.166 176.570 176.300 0.173 0.000 1.210 2 D CA -0.171 53.874 54.000 0.076 0.000 0.825 2 D CB 0.367 41.159 40.800 -0.013 0.000 1.037 2 D HN 0.505 nan 8.370 nan 0.000 0.506 3 Q N 0.348 120.183 119.800 0.058 0.000 2.337 3 Q HA 0.739 5.079 4.340 0.000 0.000 0.270 3 Q C -1.190 174.671 176.000 -0.232 0.000 1.043 3 Q CA -0.863 54.831 55.803 -0.182 0.000 0.794 3 Q CB 2.890 31.237 28.738 -0.652 0.000 1.281 3 Q HN 0.234 nan 8.270 nan 0.000 0.446 4 A N 1.905 124.562 122.820 -0.272 0.000 2.602 4 A HA 0.782 5.102 4.320 0.000 0.000 0.290 4 A C -1.834 175.655 177.584 -0.159 0.000 1.114 4 A CA -0.623 51.251 52.037 -0.271 0.000 0.683 4 A CB 1.095 19.630 19.000 -0.774 0.000 1.281 4 A HN 0.566 nan 8.150 nan 0.000 0.416 5 F N 0.786 120.691 119.950 -0.075 0.000 2.405 5 F HA 0.531 5.058 4.527 0.000 0.000 0.355 5 F C 0.181 175.898 175.800 -0.138 0.000 1.121 5 F CA -0.165 57.785 58.000 -0.084 0.000 1.112 5 F CB 1.923 40.877 39.000 -0.077 0.000 1.126 5 F HN 0.281 nan 8.300 nan 0.000 0.481 6 V N 2.580 122.439 119.914 -0.091 0.000 2.513 6 V HA 0.674 4.794 4.120 0.000 0.000 0.299 6 V C -0.078 175.656 176.094 -0.600 0.000 1.035 6 V CA -0.551 61.650 62.300 -0.164 0.000 0.889 6 V CB 1.807 33.634 31.823 0.007 0.000 0.988 6 V HN 0.791 nan 8.190 nan 0.000 0.440 7 T N 3.699 117.990 114.554 -0.439 0.000 2.883 7 T HA 0.732 5.082 4.350 0.000 0.000 0.296 7 T C -1.758 172.777 174.700 -0.275 0.000 1.117 7 T CA -0.436 61.309 62.100 -0.591 0.000 1.006 7 T CB 1.623 70.365 68.868 -0.210 0.000 1.191 7 T HN 0.549 nan 8.240 nan 0.000 0.508 8 L N 2.289 123.453 121.223 -0.098 0.000 2.346 8 L HA 0.838 5.178 4.340 0.000 0.000 0.274 8 L C -0.496 176.374 176.870 -0.001 0.000 1.007 8 L CA -0.048 54.822 54.840 0.050 0.000 0.818 8 L CB 2.205 44.411 42.059 0.245 0.000 1.284 8 L HN 0.678 nan 8.230 nan 0.000 0.424 9 T N 1.716 116.240 114.554 -0.050 0.000 3.009 9 T HA 0.278 4.628 4.350 0.000 0.000 0.346 9 T C 0.702 175.360 174.700 -0.071 0.000 1.092 9 T CA 0.203 62.269 62.100 -0.057 0.000 1.080 9 T CB 0.122 68.921 68.868 -0.115 0.000 1.037 9 T HN 0.843 nan 8.240 nan 0.000 0.487 10 T N 2.248 116.737 114.554 -0.108 0.000 3.113 10 T HA 0.138 4.488 4.350 0.000 0.000 0.263 10 T C 0.662 175.319 174.700 -0.072 0.000 1.143 10 T CA 0.344 62.378 62.100 -0.110 0.000 1.090 10 T CB -0.547 68.212 68.868 -0.182 0.000 0.922 10 T HN 0.810 nan 8.240 nan 0.000 0.521 11 N N -1.017 117.656 118.700 -0.045 0.000 3.465 11 N HA 0.143 4.883 4.740 0.000 0.000 0.244 11 N C -0.894 174.602 175.510 -0.023 0.000 1.454 11 N CA -0.563 52.478 53.050 -0.015 0.000 0.865 11 N CB 0.174 38.672 38.487 0.017 0.000 1.439 11 N HN -0.218 nan 8.380 nan 0.000 0.480 12 D N -0.396 119.985 120.400 -0.030 0.000 2.182 12 D HA -0.021 4.619 4.640 0.000 0.000 0.201 12 D C 1.736 177.947 176.300 -0.148 0.000 0.986 12 D CA 2.181 56.142 54.000 -0.064 0.000 0.847 12 D CB -0.264 40.518 40.800 -0.030 0.000 0.942 12 D HN 0.630 nan 8.370 nan 0.000 0.467 13 A N 0.042 122.768 122.820 -0.157 0.000 1.835 13 A HA -0.214 4.106 4.320 0.000 0.000 0.215 13 A C 1.872 178.846 177.584 -1.016 0.000 1.199 13 A CA 1.221 52.979 52.037 -0.465 0.000 0.615 13 A CB -1.268 17.622 19.000 -0.185 0.000 0.838 13 A HN 0.260 nan 8.150 nan 0.000 0.444 14 Y N 0.201 120.034 120.300 -0.778 0.000 2.333 14 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 14 Y C 2.857 178.445 175.900 -0.521 0.000 1.144 14 Y CA 0.521 58.141 58.100 -0.800 0.000 1.228 14 Y CB -0.737 37.583 38.460 -0.233 0.000 0.985 14 Y HN 0.347 nan 8.280 nan 0.000 0.542 15 A N 0.381 123.069 122.820 -0.219 0.000 1.958 15 A HA -0.298 4.022 4.320 0.000 0.000 0.221 15 A C 2.238 179.732 177.584 -0.150 0.000 1.178 15 A CA 2.144 54.087 52.037 -0.155 0.000 0.642 15 A CB -0.532 18.394 19.000 -0.124 0.000 0.816 15 A HN 0.469 nan 8.150 nan 0.000 0.453 16 K N -1.132 119.122 120.400 -0.242 0.000 2.025 16 K HA -0.065 4.255 4.320 0.000 0.000 0.207 16 K C 2.231 178.832 176.600 0.002 0.000 1.049 16 K CA 1.048 57.289 56.287 -0.077 0.000 0.933 16 K CB -0.540 31.888 32.500 -0.119 0.000 0.714 16 K HN 0.452 nan 8.250 nan 0.000 0.438 17 G N 1.426 110.175 108.800 -0.084 0.000 2.442 17 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 17 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 17 G C 1.652 176.667 174.900 0.192 0.000 1.141 17 G CA 1.087 46.378 45.100 0.318 0.000 0.763 17 G HN 0.359 nan 8.290 nan 0.000 0.554 18 A N 0.573 123.441 122.820 0.080 0.000 1.908 18 A HA 0.045 4.365 4.320 0.000 0.000 0.218 18 A C 2.446 180.164 177.584 0.222 0.000 1.181 18 A CA 1.376 53.484 52.037 0.119 0.000 0.627 18 A CB -0.405 18.568 19.000 -0.045 0.000 0.818 18 A HN 0.372 nan 8.150 nan 0.000 0.445 19 L N -0.555 120.739 121.223 0.118 0.000 2.046 19 L HA -0.159 4.181 4.340 0.000 0.000 0.208 19 L C 2.531 179.374 176.870 -0.045 0.000 1.077 19 L CA 1.150 56.036 54.840 0.077 0.000 0.747 19 L CB -0.539 41.526 42.059 0.010 0.000 0.896 19 L HN 0.273 nan 8.230 nan 0.000 0.432 20 V N -0.195 119.653 119.914 -0.111 0.000 2.307 20 V HA -0.294 3.826 4.120 0.000 0.000 0.245 20 V C 2.327 178.321 176.094 -0.166 0.000 1.045 20 V CA 1.424 63.547 62.300 -0.295 0.000 1.024 20 V CB -0.376 31.015 31.823 -0.720 0.000 0.651 20 V HN 0.343 nan 8.190 nan 0.000 0.449 21 L N 0.546 121.755 121.223 -0.024 0.000 1.944 21 L HA -0.189 4.151 4.340 0.000 0.000 0.218 21 L C 2.544 179.338 176.870 -0.127 0.000 1.075 21 L CA 2.450 57.284 54.840 -0.009 0.000 0.767 21 L CB -1.144 40.965 42.059 0.083 0.000 0.890 21 L HN 0.427 nan 8.230 nan 0.000 0.434 22 G N -1.184 107.521 108.800 -0.158 0.000 2.529 22 G HA2 -0.339 3.621 3.960 0.000 0.000 0.219 22 G HA3 -0.339 3.621 3.960 0.000 0.000 0.219 22 G C 1.592 176.282 174.900 -0.349 0.000 1.177 22 G CA 1.122 45.953 45.100 -0.448 0.000 0.773 22 G HN 0.496 nan 8.290 nan 0.000 0.573 23 S N 0.816 116.361 115.700 -0.259 0.000 2.374 23 S HA -0.209 4.261 4.470 0.000 0.000 0.227 23 S C 2.806 177.284 174.600 -0.204 0.000 1.037 23 S CA 1.988 60.052 58.200 -0.227 0.000 1.024 23 S CB -0.415 62.657 63.200 -0.213 0.000 0.861 23 S HN 0.736 nan 8.310 nan 0.000 0.456 24 S N 1.876 117.473 115.700 -0.172 0.000 2.368 24 S HA -0.000 4.470 4.470 0.000 0.000 0.225 24 S C 1.846 176.412 174.600 -0.058 0.000 1.030 24 S CA 0.848 58.999 58.200 -0.082 0.000 0.999 24 S CB -0.768 62.411 63.200 -0.035 0.000 0.844 24 S HN 0.417 nan 8.310 nan 0.000 0.459 25 L N 1.050 122.157 121.223 -0.193 0.000 2.012 25 L HA -0.142 4.198 4.340 0.000 0.000 0.210 25 L C 2.934 179.665 176.870 -0.232 0.000 1.073 25 L CA 1.756 56.416 54.840 -0.300 0.000 0.748 25 L CB -0.451 41.288 42.059 -0.533 0.000 0.891 25 L HN 0.364 nan 8.230 nan 0.000 0.431 26 K N -0.463 119.794 120.400 -0.237 0.000 2.001 26 K HA -0.255 4.065 4.320 0.000 0.000 0.208 26 K C 2.067 178.565 176.600 -0.170 0.000 1.048 26 K CA 1.479 57.649 56.287 -0.195 0.000 0.932 26 K CB -0.243 32.136 32.500 -0.202 0.000 0.715 26 K HN 0.273 nan 8.250 nan 0.000 0.437 27 Q N 0.449 120.127 119.800 -0.203 0.000 2.268 27 Q HA -0.213 4.127 4.340 0.000 0.000 0.210 27 Q C 0.743 176.515 176.000 -0.379 0.000 0.988 27 Q CA 1.463 57.096 55.803 -0.284 0.000 0.883 27 Q CB 0.051 28.584 28.738 -0.342 0.000 0.911 27 Q HN 0.445 nan 8.270 nan 0.000 0.430 28 H N 0.170 119.166 119.070 -0.123 0.000 2.524 28 H HA 0.219 4.775 4.556 0.000 0.000 0.299 28 H C -0.267 175.010 175.328 -0.085 0.000 1.074 28 H CA 0.028 56.017 56.048 -0.099 0.000 1.115 28 H CB 0.154 29.851 29.762 -0.108 0.000 1.522 28 H HN 0.247 nan 8.280 nan 0.000 0.543 29 R N 0.655 121.132 120.500 -0.038 0.000 3.127 29 R HA -0.147 4.193 4.340 0.000 0.000 0.247 29 R C 0.228 176.520 176.300 -0.014 0.000 0.896 29 R CA 0.712 56.791 56.100 -0.034 0.000 0.624 29 R CB -2.026 28.261 30.300 -0.021 0.000 1.154 29 R HN 0.198 nan 8.270 nan 0.000 0.474 30 T N -1.004 113.524 114.554 -0.043 0.000 2.899 30 T HA 0.272 4.622 4.350 0.000 0.000 0.295 30 T C 1.398 176.102 174.700 0.008 0.000 1.033 30 T CA 0.038 62.136 62.100 -0.003 0.000 1.084 30 T CB 1.066 69.887 68.868 -0.079 0.000 0.979 30 T HN 0.422 nan 8.240 nan 0.000 0.532 31 S N 3.618 119.345 115.700 0.044 0.000 2.540 31 S HA 0.306 4.776 4.470 0.000 0.000 0.218 31 S C 0.810 175.402 174.600 -0.013 0.000 0.977 31 S CA -0.683 57.519 58.200 0.004 0.000 0.918 31 S CB 0.154 63.351 63.200 -0.005 0.000 0.806 31 S HN 0.557 nan 8.310 nan 0.000 0.496 32 R N 1.676 122.197 120.500 0.035 0.000 2.527 32 R HA 0.515 4.855 4.340 0.000 0.000 0.243 32 R C 0.284 176.617 176.300 0.054 0.000 1.206 32 R CA -0.588 55.507 56.100 -0.009 0.000 1.134 32 R CB 0.223 30.499 30.300 -0.040 0.000 1.347 32 R HN 0.294 nan 8.270 nan 0.000 0.580 33 R N 0.497 121.028 120.500 0.051 0.000 2.532 33 R HA 0.473 4.813 4.340 0.000 0.000 0.272 33 R C -0.257 176.081 176.300 0.063 0.000 1.032 33 R CA -0.706 55.431 56.100 0.061 0.000 1.089 33 R CB 0.547 30.930 30.300 0.139 0.000 1.098 33 R HN 0.341 nan 8.270 nan 0.000 0.526 34 L N 1.707 122.943 121.223 0.021 0.000 2.318 34 L HA 0.494 4.834 4.340 0.000 0.000 0.277 34 L C -0.198 176.819 176.870 0.245 0.000 1.008 34 L CA -0.680 54.159 54.840 -0.001 0.000 0.846 34 L CB 1.654 43.476 42.059 -0.395 0.000 1.220 34 L HN 0.664 nan 8.230 nan 0.000 0.423 35 A N 3.339 126.324 122.820 0.276 0.000 2.337 35 A HA 0.856 5.176 4.320 0.000 0.000 0.331 35 A C -1.020 176.695 177.584 0.218 0.000 1.137 35 A CA -0.619 51.582 52.037 0.274 0.000 0.807 35 A CB 2.288 21.355 19.000 0.112 0.000 1.250 35 A HN 0.430 nan 8.150 nan 0.000 0.468 36 V N 2.897 122.773 119.914 -0.063 0.000 2.733 36 V HA 0.543 4.663 4.120 0.000 0.000 0.306 36 V C -1.344 174.633 176.094 -0.194 0.000 1.084 36 V CA -0.607 61.477 62.300 -0.361 0.000 0.905 36 V CB 1.529 32.665 31.823 -1.144 0.000 1.010 36 V HN 0.806 nan 8.190 nan 0.000 0.424 37 L N 6.528 127.689 121.223 -0.104 0.000 2.292 37 L HA 0.705 5.045 4.340 0.000 0.000 0.284 37 L C 0.477 177.302 176.870 -0.076 0.000 1.065 37 L CA -0.064 54.754 54.840 -0.037 0.000 0.806 37 L CB 1.747 43.844 42.059 0.064 0.000 1.175 37 L HN 0.885 nan 8.230 nan 0.000 0.431 38 T N -1.239 113.268 114.554 -0.079 0.000 2.916 38 T HA 0.707 5.057 4.350 0.000 0.000 0.292 38 T C -0.172 174.493 174.700 -0.059 0.000 1.055 38 T CA -0.698 61.352 62.100 -0.082 0.000 1.009 38 T CB 2.109 70.916 68.868 -0.102 0.000 1.118 38 T HN 0.608 nan 8.240 nan 0.000 0.497 39 T N -1.488 113.035 114.554 -0.051 0.000 2.942 39 T HA 0.588 4.938 4.350 0.000 0.000 0.289 39 T C -2.127 172.553 174.700 -0.034 0.000 1.044 39 T CA -2.132 59.945 62.100 -0.039 0.000 1.023 39 T CB 1.233 70.084 68.868 -0.027 0.000 1.123 39 T HN 0.298 nan 8.240 nan 0.000 0.512 40 P HA -0.099 nan 4.420 nan 0.000 0.220 40 P C 1.450 178.741 177.300 -0.015 0.000 1.144 40 P CA 0.809 63.898 63.100 -0.019 0.000 0.800 40 P CB 0.090 31.783 31.700 -0.011 0.000 0.772 41 Q N -0.472 119.319 119.800 -0.015 0.000 2.291 41 Q HA -0.033 4.307 4.340 0.000 0.000 0.205 41 Q C 0.191 176.182 176.000 -0.015 0.000 0.970 41 Q CA 0.627 56.423 55.803 -0.010 0.000 0.876 41 Q CB -0.784 27.948 28.738 -0.009 0.000 0.935 41 Q HN 0.062 nan 8.270 nan 0.000 0.455 42 V N 1.876 121.774 119.914 -0.027 0.000 2.488 42 V HA 0.138 4.258 4.120 0.000 0.000 0.277 42 V C 0.259 176.336 176.094 -0.027 0.000 1.046 42 V CA -0.191 62.088 62.300 -0.035 0.000 0.986 42 V CB 0.803 32.592 31.823 -0.057 0.000 0.989 42 V HN 0.348 nan 8.190 nan 0.000 0.475 43 S N 3.294 118.983 115.700 -0.020 0.000 2.552 43 S HA 0.001 4.471 4.470 0.000 0.000 0.289 43 S C 0.912 175.504 174.600 -0.013 0.000 1.304 43 S CA -0.361 57.834 58.200 -0.008 0.000 1.063 43 S CB 0.494 63.696 63.200 0.004 0.000 0.848 43 S HN 0.740 nan 8.310 nan 0.000 0.499 44 D N 3.147 123.545 120.400 -0.002 0.000 2.149 44 D HA -0.143 4.497 4.640 0.000 0.000 0.194 44 D C 1.826 178.130 176.300 0.007 0.000 1.001 44 D CA 2.138 56.139 54.000 0.001 0.000 0.849 44 D CB -0.663 40.145 40.800 0.014 0.000 0.939 44 D HN 0.789 nan 8.370 nan 0.000 0.449 45 T N 1.177 115.748 114.554 0.028 0.000 2.614 45 T HA -0.215 4.135 4.350 0.000 0.000 0.263 45 T C 1.941 176.632 174.700 -0.016 0.000 1.055 45 T CA 1.455 63.591 62.100 0.060 0.000 1.162 45 T CB -0.356 68.566 68.868 0.089 0.000 0.863 45 T HN 0.039 nan 8.240 nan 0.000 0.414 46 M N 1.397 120.980 119.600 -0.028 0.000 2.144 46 M HA -0.075 4.405 4.480 0.000 0.000 0.260 46 M C 2.162 178.388 176.300 -0.123 0.000 1.067 46 M CA 1.526 56.781 55.300 -0.074 0.000 1.095 46 M CB -0.532 32.037 32.600 -0.052 0.000 1.365 46 M HN 0.059 nan 8.290 nan 0.000 0.406 47 R N -0.381 120.062 120.500 -0.096 0.000 2.120 47 R HA -0.145 4.195 4.340 0.000 0.000 0.234 47 R C 1.967 178.188 176.300 -0.132 0.000 1.123 47 R CA 1.537 57.574 56.100 -0.104 0.000 0.975 47 R CB -0.094 30.165 30.300 -0.069 0.000 0.866 47 R HN 0.424 nan 8.270 nan 0.000 0.446 48 K N -0.734 119.573 120.400 -0.156 0.000 2.228 48 K HA 0.014 4.334 4.320 0.000 0.000 0.202 48 K C 1.861 178.184 176.600 -0.461 0.000 1.051 48 K CA 0.833 56.993 56.287 -0.213 0.000 0.960 48 K CB 0.181 32.622 32.500 -0.097 0.000 0.743 48 K HN 0.166 nan 8.250 nan 0.000 0.458 49 A N 1.309 123.795 122.820 -0.558 0.000 1.929 49 A HA -0.073 4.247 4.320 0.000 0.000 0.216 49 A C 2.034 179.447 177.584 -0.284 0.000 1.176 49 A CA 0.909 52.574 52.037 -0.621 0.000 0.628 49 A CB -0.461 18.266 19.000 -0.455 0.000 0.816 49 A HN 0.135 nan 8.150 nan 0.000 0.444 50 L N -0.693 120.419 121.223 -0.185 0.000 2.042 50 L HA -0.225 4.115 4.340 0.000 0.000 0.210 50 L C 2.500 179.373 176.870 0.005 0.000 1.076 50 L CA 1.698 56.495 54.840 -0.071 0.000 0.749 50 L CB -0.474 41.485 42.059 -0.167 0.000 0.893 50 L HN 0.464 nan 8.230 nan 0.000 0.432 51 E N -0.257 119.903 120.200 -0.067 0.000 2.265 51 E HA -0.214 4.136 4.350 0.000 0.000 0.196 51 E C 2.051 178.642 176.600 -0.014 0.000 0.996 51 E CA 0.658 57.045 56.400 -0.023 0.000 0.832 51 E CB 0.190 29.862 29.700 -0.045 0.000 0.756 51 E HN 0.388 nan 8.360 nan 0.000 0.491 52 I N -0.168 120.363 120.570 -0.065 0.000 2.235 52 I HA -0.166 4.004 4.170 0.000 0.000 0.241 52 I C 2.222 178.321 176.117 -0.029 0.000 1.085 52 I CA 0.914 62.182 61.300 -0.054 0.000 1.378 52 I CB -0.996 36.940 38.000 -0.106 0.000 1.076 52 I HN 0.026 nan 8.210 nan 0.000 0.415 53 V N 0.197 120.107 119.914 -0.007 0.000 2.346 53 V HA -0.100 4.020 4.120 0.000 0.000 0.244 53 V C 0.978 177.005 176.094 -0.111 0.000 1.037 53 V CA 0.898 63.166 62.300 -0.054 0.000 1.029 53 V CB -0.540 31.264 31.823 -0.033 0.000 0.663 53 V HN 0.005 nan 8.190 nan 0.000 0.454 54 F N 0.754 120.658 119.950 -0.077 0.000 2.371 54 F HA 0.286 4.813 4.527 0.000 0.000 0.329 54 F C 1.444 177.226 175.800 -0.030 0.000 1.107 54 F CA -0.594 57.374 58.000 -0.053 0.000 1.137 54 F CB 0.368 39.337 39.000 -0.051 0.000 1.214 54 F HN -0.030 nan 8.300 nan 0.000 0.536 55 D N 0.359 120.844 120.400 0.141 0.000 2.120 55 D HA -0.061 4.579 4.640 0.000 0.000 0.202 55 D C 0.177 176.556 176.300 0.132 0.000 0.972 55 D CA 1.340 55.402 54.000 0.104 0.000 0.837 55 D CB 0.172 41.027 40.800 0.092 0.000 0.989 55 D HN 0.540 nan 8.370 nan 0.000 0.469 56 E N -0.018 120.292 120.200 0.182 0.000 2.212 56 E HA 0.428 4.778 4.350 0.000 0.000 0.268 56 E C -1.033 175.630 176.600 0.105 0.000 0.902 56 E CA -0.475 56.011 56.400 0.142 0.000 0.779 56 E CB 3.204 33.015 29.700 0.184 0.000 1.172 56 E HN -0.276 nan 8.360 nan 0.000 0.409 57 V N 4.472 124.410 119.914 0.040 0.000 2.384 57 V HA 0.195 4.315 4.120 0.000 0.000 0.257 57 V C -0.473 175.604 176.094 -0.029 0.000 0.969 57 V CA -0.512 61.770 62.300 -0.031 0.000 0.910 57 V CB -0.049 31.742 31.823 -0.054 0.000 1.150 57 V HN 0.571 nan 8.190 nan 0.000 0.481 58 I N 2.186 122.751 120.570 -0.010 0.000 2.618 58 I HA 0.136 4.306 4.170 0.000 0.000 0.284 58 I C 1.040 177.134 176.117 -0.039 0.000 1.146 58 I CA 1.276 62.571 61.300 -0.009 0.000 1.425 58 I CB 0.666 38.681 38.000 0.024 0.000 1.383 58 I HN 0.354 nan 8.210 nan 0.000 0.562 59 T N 6.154 120.680 114.554 -0.046 0.000 2.767 59 T HA 0.553 4.903 4.350 0.000 0.000 0.284 59 T C -0.341 174.306 174.700 -0.088 0.000 0.973 59 T CA -0.466 61.597 62.100 -0.060 0.000 0.996 59 T CB 0.856 69.694 68.868 -0.050 0.000 0.927 59 T HN 0.243 nan 8.240 nan 0.000 0.456 60 V N 3.559 123.410 119.914 -0.105 0.000 2.448 60 V HA 0.509 4.629 4.120 0.000 0.000 0.295 60 V C -0.518 175.508 176.094 -0.114 0.000 1.025 60 V CA -0.834 61.357 62.300 -0.182 0.000 0.859 60 V CB 1.841 33.519 31.823 -0.242 0.000 0.988 60 V HN 0.833 nan 8.190 nan 0.000 0.431 61 D N 3.675 124.013 120.400 -0.103 0.000 2.378 61 D HA 0.315 4.955 4.640 0.000 0.000 0.265 61 D C 0.953 177.262 176.300 0.014 0.000 1.229 61 D CA -0.504 53.477 54.000 -0.033 0.000 0.914 61 D CB 1.018 41.802 40.800 -0.027 0.000 1.140 61 D HN 0.519 nan 8.370 nan 0.000 0.516 62 I N -0.081 120.529 120.570 0.066 0.000 2.756 62 I HA -0.096 4.074 4.170 0.000 0.000 0.262 62 I C 1.291 177.562 176.117 0.258 0.000 1.225 62 I CA 0.552 61.954 61.300 0.170 0.000 1.472 62 I CB -0.142 37.972 38.000 0.190 0.000 1.094 62 I HN 0.250 nan 8.210 nan 0.000 0.454 63 L N 0.850 122.175 121.223 0.171 0.000 2.217 63 L HA -0.029 4.311 4.340 0.000 0.000 0.211 63 L C 1.118 178.056 176.870 0.114 0.000 1.107 63 L CA 0.585 55.552 54.840 0.212 0.000 0.783 63 L CB -0.724 41.398 42.059 0.105 0.000 0.919 63 L HN 0.333 nan 8.230 nan 0.000 0.442 64 D N 0.285 120.684 120.400 -0.002 0.000 2.401 64 D HA -0.042 4.598 4.640 0.000 0.000 0.254 64 D C 1.037 177.095 176.300 -0.405 0.000 1.192 64 D CA 0.188 54.105 54.000 -0.138 0.000 0.885 64 D CB 1.457 42.213 40.800 -0.072 0.000 1.147 64 D HN -0.005 nan 8.370 nan 0.000 0.478 65 S N 2.658 117.992 115.700 -0.610 0.000 2.462 65 S HA -0.120 4.350 4.470 0.000 0.000 0.243 65 S C 1.814 176.217 174.600 -0.328 0.000 1.003 65 S CA 0.926 58.633 58.200 -0.821 0.000 0.970 65 S CB 0.065 63.037 63.200 -0.381 0.000 0.762 65 S HN 0.702 nan 8.310 nan 0.000 0.510 66 G N 0.867 109.561 108.800 -0.178 0.000 2.712 66 G HA2 -0.039 3.921 3.960 0.000 0.000 0.212 66 G HA3 -0.039 3.921 3.960 0.000 0.000 0.212 66 G C 0.222 175.128 174.900 0.009 0.000 1.142 66 G CA -0.203 44.863 45.100 -0.057 0.000 0.789 66 G HN 0.405 nan 8.290 nan 0.000 0.535 67 D N 0.959 121.374 120.400 0.025 0.000 2.390 67 D HA 0.076 4.716 4.640 0.000 0.000 0.249 67 D C 1.929 178.358 176.300 0.215 0.000 1.144 67 D CA 0.383 54.459 54.000 0.127 0.000 0.880 67 D CB 1.409 42.292 40.800 0.139 0.000 1.182 67 D HN 0.152 nan 8.370 nan 0.000 0.451 68 S N 3.526 119.387 115.700 0.268 0.000 2.380 68 S HA -0.286 4.184 4.470 0.000 0.000 0.229 68 S C 1.987 176.733 174.600 0.244 0.000 1.043 68 S CA 1.330 59.696 58.200 0.277 0.000 1.038 68 S CB -0.423 63.020 63.200 0.405 0.000 0.872 68 S HN 0.599 nan 8.310 nan 0.000 0.456 69 A N 1.668 124.676 122.820 0.313 0.000 1.930 69 A HA -0.056 4.264 4.320 0.000 0.000 0.217 69 A C 1.854 179.530 177.584 0.153 0.000 1.175 69 A CA 1.737 53.891 52.037 0.195 0.000 0.627 69 A CB -1.250 17.915 19.000 0.275 0.000 0.815 69 A HN 0.655 nan 8.150 nan 0.000 0.443 70 H N 0.194 119.327 119.070 0.105 0.000 2.315 70 H HA -0.258 4.298 4.556 0.000 0.000 0.284 70 H C 1.714 177.060 175.328 0.031 0.000 1.102 70 H CA 2.616 58.701 56.048 0.062 0.000 1.159 70 H CB -0.599 29.196 29.762 0.056 0.000 1.382 70 H HN 0.342 nan 8.280 nan 0.000 0.542 71 L N -0.801 120.465 121.223 0.072 0.000 2.151 71 L HA -0.294 4.046 4.340 0.000 0.000 0.215 71 L C 2.429 179.252 176.870 -0.078 0.000 1.084 71 L CA 2.021 56.852 54.840 -0.015 0.000 0.764 71 L CB -0.511 41.568 42.059 0.033 0.000 0.891 71 L HN 0.512 nan 8.230 nan 0.000 0.435 72 T N -0.672 113.844 114.554 -0.065 0.000 2.851 72 T HA -0.131 4.220 4.350 0.000 0.000 0.262 72 T C 1.752 176.394 174.700 -0.096 0.000 1.043 72 T CA 0.824 62.873 62.100 -0.084 0.000 1.140 72 T CB -0.230 68.587 68.868 -0.085 0.000 0.872 72 T HN 0.149 nan 8.240 nan 0.000 0.446 73 L N 1.275 122.436 121.223 -0.103 0.000 2.081 73 L HA -0.066 4.274 4.340 0.000 0.000 0.212 73 L C 2.125 178.912 176.870 -0.139 0.000 1.080 73 L CA 1.686 56.461 54.840 -0.109 0.000 0.754 73 L CB -0.795 41.199 42.059 -0.109 0.000 0.893 73 L HN 0.142 nan 8.230 nan 0.000 0.433 74 M N -0.487 118.995 119.600 -0.197 0.000 2.065 74 M HA -0.226 4.254 4.480 0.000 0.000 0.259 74 M C 2.338 178.579 176.300 -0.099 0.000 1.069 74 M CA 1.994 57.196 55.300 -0.162 0.000 1.110 74 M CB -1.156 31.344 32.600 -0.166 0.000 1.328 74 M HN 0.267 nan 8.290 nan 0.000 0.405 75 K N 0.852 121.197 120.400 -0.092 0.000 2.097 75 K HA -0.070 4.250 4.320 0.000 0.000 0.205 75 K C 0.275 176.836 176.600 -0.066 0.000 1.050 75 K CA 1.275 57.517 56.287 -0.074 0.000 0.938 75 K CB 0.177 32.629 32.500 -0.081 0.000 0.718 75 K HN 0.258 nan 8.250 nan 0.000 0.442 76 R N -0.242 120.217 120.500 -0.069 0.000 2.629 76 R HA 0.207 4.548 4.340 0.000 0.000 0.275 76 R C -2.385 173.884 176.300 -0.053 0.000 1.719 76 R CA -1.544 54.522 56.100 -0.057 0.000 1.472 76 R CB 1.413 31.678 30.300 -0.058 0.000 1.237 76 R HN 0.043 nan 8.270 nan 0.000 0.589 77 P HA -0.244 nan 4.420 nan 0.000 0.219 77 P C 1.140 178.423 177.300 -0.029 0.000 1.146 77 P CA 1.120 64.196 63.100 -0.040 0.000 0.808 77 P CB 0.332 32.011 31.700 -0.035 0.000 0.779 78 E N 0.225 120.408 120.200 -0.029 0.000 2.418 78 E HA -0.105 4.245 4.350 0.000 0.000 0.197 78 E C 1.005 177.589 176.600 -0.027 0.000 1.026 78 E CA 0.765 57.151 56.400 -0.024 0.000 0.862 78 E CB -0.951 28.735 29.700 -0.024 0.000 0.799 78 E HN 0.331 nan 8.360 nan 0.000 0.518 79 L N 1.481 122.684 121.223 -0.032 0.000 2.888 79 L HA 0.300 4.640 4.340 0.000 0.000 0.237 79 L C 1.729 178.590 176.870 -0.015 0.000 1.288 79 L CA -0.054 54.767 54.840 -0.032 0.000 1.110 79 L CB 0.039 42.071 42.059 -0.046 0.000 1.441 79 L HN 0.118 nan 8.230 nan 0.000 0.474 80 G N 0.274 109.070 108.800 -0.007 0.000 2.453 80 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 80 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 80 G C 1.422 176.336 174.900 0.024 0.000 1.201 80 G CA 0.738 45.845 45.100 0.011 0.000 0.784 80 G HN 0.194 nan 8.290 nan 0.000 0.545 81 V N 1.142 121.060 119.914 0.007 0.000 2.407 81 V HA -0.181 3.939 4.120 0.000 0.000 0.248 81 V C 3.149 179.259 176.094 0.026 0.000 1.055 81 V CA 2.292 64.597 62.300 0.009 0.000 1.049 81 V CB -1.007 30.804 31.823 -0.020 0.000 0.662 81 V HN 0.397 nan 8.190 nan 0.000 0.455 82 T N 0.755 115.314 114.554 0.008 0.000 2.652 82 T HA -0.152 4.198 4.350 0.000 0.000 0.267 82 T C 1.877 176.594 174.700 0.027 0.000 1.039 82 T CA 1.665 63.764 62.100 -0.001 0.000 1.153 82 T CB -0.338 68.509 68.868 -0.035 0.000 0.863 82 T HN 0.327 nan 8.240 nan 0.000 0.428 83 L N 0.663 121.909 121.223 0.038 0.000 2.141 83 L HA -0.090 4.250 4.340 0.000 0.000 0.209 83 L C 2.866 179.853 176.870 0.195 0.000 1.094 83 L CA 1.054 55.938 54.840 0.072 0.000 0.763 83 L CB -1.065 41.031 42.059 0.061 0.000 0.908 83 L HN 0.305 nan 8.230 nan 0.000 0.437 84 T N -0.517 114.155 114.554 0.196 0.000 2.777 84 T HA -0.207 4.143 4.350 0.000 0.000 0.266 84 T C 1.956 176.812 174.700 0.261 0.000 1.040 84 T CA 1.351 63.613 62.100 0.270 0.000 1.141 84 T CB -0.023 68.925 68.868 0.134 0.000 0.868 84 T HN 0.254 nan 8.240 nan 0.000 0.444 85 K N 0.876 121.368 120.400 0.154 0.000 2.097 85 K HA 0.058 4.378 4.320 0.000 0.000 0.205 85 K C 2.119 178.780 176.600 0.102 0.000 1.050 85 K CA 0.862 57.204 56.287 0.092 0.000 0.938 85 K CB -0.269 32.222 32.500 -0.016 0.000 0.718 85 K HN 0.277 nan 8.250 nan 0.000 0.442 86 L N 0.328 121.651 121.223 0.167 0.000 2.261 86 L HA -0.184 4.156 4.340 0.000 0.000 0.216 86 L C 1.694 178.800 176.870 0.393 0.000 1.114 86 L CA 1.103 56.131 54.840 0.312 0.000 0.777 86 L CB -0.578 41.599 42.059 0.198 0.000 0.910 86 L HN 0.340 nan 8.230 nan 0.000 0.440 87 H N -0.828 118.405 119.070 0.273 0.000 2.560 87 H HA -0.149 4.407 4.556 0.000 0.000 0.283 87 H C 2.374 177.774 175.328 0.121 0.000 1.028 87 H CA 1.284 57.374 56.048 0.071 0.000 1.221 87 H CB -0.124 29.661 29.762 0.039 0.000 1.363 87 H HN 0.619 nan 8.280 nan 0.000 0.594 88 C N -1.242 118.239 119.300 0.301 0.000 2.419 88 C HA -0.139 4.321 4.460 0.000 0.000 0.281 88 C C 2.370 177.609 174.990 0.416 0.000 1.336 88 C CA -0.178 59.023 59.018 0.304 0.000 1.770 88 C CB -1.122 26.697 27.740 0.132 0.000 1.929 88 C HN 0.666 nan 8.230 nan 0.000 0.509 89 W N 1.596 123.112 121.300 0.360 0.000 2.595 89 W HA 0.068 4.728 4.660 -0.000 0.000 0.257 89 W C 2.117 178.710 176.519 0.123 0.000 1.267 89 W CA 1.097 58.668 57.345 0.377 0.000 1.300 89 W CB -0.385 29.284 29.460 0.349 0.000 1.120 89 W HN 0.406 nan 8.180 nan 0.000 0.618 90 S N 0.307 116.095 115.700 0.146 0.000 2.593 90 S HA 0.116 4.586 4.470 0.000 0.000 0.217 90 S C 0.966 175.614 174.600 0.080 0.000 0.966 90 S CA 0.043 58.242 58.200 -0.002 0.000 0.914 90 S CB -0.160 62.905 63.200 -0.225 0.000 0.776 90 S HN 0.031 nan 8.310 nan 0.000 0.523 91 L N 2.398 123.711 121.223 0.150 0.000 2.533 91 L HA 0.133 4.473 4.340 0.000 0.000 0.239 91 L C 1.705 178.658 176.870 0.138 0.000 1.376 91 L CA -0.063 54.885 54.840 0.179 0.000 1.240 91 L CB -0.693 41.558 42.059 0.320 0.000 1.487 91 L HN 0.136 nan 8.230 nan 0.000 0.419 92 T N 0.224 114.814 114.554 0.059 0.000 3.139 92 T HA -0.130 4.220 4.350 0.000 0.000 0.267 92 T C 1.827 176.488 174.700 -0.065 0.000 1.164 92 T CA 0.953 63.065 62.100 0.020 0.000 1.075 92 T CB -0.020 68.864 68.868 0.025 0.000 0.904 92 T HN 0.642 nan 8.240 nan 0.000 0.540 93 Q N -0.335 119.356 119.800 -0.180 0.000 2.515 93 Q HA -0.005 4.335 4.340 0.000 0.000 0.212 93 Q C -0.485 175.163 176.000 -0.587 0.000 0.970 93 Q CA 0.515 56.087 55.803 -0.386 0.000 0.941 93 Q CB -0.372 28.060 28.738 -0.509 0.000 0.998 93 Q HN 0.626 nan 8.270 nan 0.000 0.518 94 Y N 0.269 120.544 120.300 -0.041 0.000 2.468 94 Y HA 0.207 4.757 4.550 0.000 0.000 0.342 94 Y C 1.387 177.238 175.900 -0.081 0.000 1.021 94 Y CA -0.370 57.690 58.100 -0.066 0.000 1.079 94 Y CB 2.040 40.452 38.460 -0.079 0.000 1.226 94 Y HN 0.044 nan 8.280 nan 0.000 0.460 95 S N 0.737 116.484 115.700 0.078 0.000 2.439 95 S HA 0.124 4.594 4.470 0.000 0.000 0.224 95 S C 0.236 174.831 174.600 -0.009 0.000 1.029 95 S CA 0.274 58.486 58.200 0.020 0.000 0.946 95 S CB 0.306 63.513 63.200 0.011 0.000 0.797 95 S HN 0.634 nan 8.310 nan 0.000 0.504 96 K N -0.417 119.980 120.400 -0.006 0.000 2.557 96 K HA 0.561 4.881 4.320 0.000 0.000 0.257 96 K C -2.061 174.538 176.600 -0.001 0.000 0.933 96 K CA -0.745 55.515 56.287 -0.044 0.000 0.820 96 K CB 1.733 34.275 32.500 0.070 0.000 1.330 96 K HN 0.335 nan 8.250 nan 0.000 0.432 97 C N 1.672 120.854 119.300 -0.196 0.000 3.080 97 C HA 0.651 5.111 4.460 0.000 0.000 0.307 97 C C -0.777 174.139 174.990 -0.124 0.000 1.311 97 C CA -0.884 58.071 59.018 -0.104 0.000 1.533 97 C CB 1.566 29.208 27.740 -0.164 0.000 1.970 97 C HN 0.529 nan 8.230 nan 0.000 0.467 98 V N 1.668 121.343 119.914 -0.398 0.000 2.378 98 V HA 0.395 4.515 4.120 0.000 0.000 0.288 98 V C -0.627 175.230 176.094 -0.396 0.000 1.016 98 V CA -0.147 61.828 62.300 -0.542 0.000 0.840 98 V CB 1.116 32.339 31.823 -1.000 0.000 0.994 98 V HN 0.733 nan 8.190 nan 0.000 0.431 99 F N 6.189 125.719 119.950 -0.701 0.000 2.385 99 F HA 0.751 5.278 4.527 0.000 0.000 0.336 99 F C 0.047 175.484 175.800 -0.604 0.000 1.100 99 F CA -0.376 57.152 58.000 -0.787 0.000 1.116 99 F CB 1.248 39.328 39.000 -1.533 0.000 1.166 99 F HN 0.354 nan 8.300 nan 0.000 0.511 100 M N 5.182 124.249 119.600 -0.887 0.000 2.238 100 M HA 0.195 4.675 4.480 0.000 0.000 0.278 100 M C -1.354 174.707 176.300 -0.399 0.000 1.040 100 M CA -0.869 54.183 55.300 -0.414 0.000 0.969 100 M CB 1.748 34.230 32.600 -0.196 0.000 1.694 100 M HN 0.433 nan 8.290 nan 0.000 0.472 101 D N 1.650 122.008 120.400 -0.070 0.000 2.400 101 D HA 0.113 4.753 4.640 0.000 0.000 0.238 101 D C 0.974 177.357 176.300 0.139 0.000 1.157 101 D CA 0.268 54.340 54.000 0.120 0.000 0.889 101 D CB 1.177 42.125 40.800 0.246 0.000 1.199 101 D HN 0.785 nan 8.370 nan 0.000 0.436 102 A N 1.930 124.897 122.820 0.245 0.000 2.125 102 A HA -0.174 4.146 4.320 0.000 0.000 0.219 102 A C 0.900 178.747 177.584 0.438 0.000 1.156 102 A CA 1.141 53.359 52.037 0.302 0.000 0.671 102 A CB -0.223 18.977 19.000 0.333 0.000 0.794 102 A HN 0.547 nan 8.150 nan 0.000 0.459 103 D N 0.152 120.833 120.400 0.468 0.000 2.706 103 D HA 0.122 4.762 4.640 0.000 0.000 0.236 103 D C 0.444 177.009 176.300 0.442 0.000 1.231 103 D CA 0.483 54.743 54.000 0.434 0.000 0.828 103 D CB -0.897 40.081 40.800 0.297 0.000 1.015 103 D HN 0.346 nan 8.370 nan 0.000 0.484 104 T N -2.799 111.971 114.554 0.360 0.000 2.910 104 T HA 0.687 5.037 4.350 0.000 0.000 0.287 104 T C -0.418 174.440 174.700 0.265 0.000 1.050 104 T CA -1.087 61.154 62.100 0.235 0.000 1.011 104 T CB 2.223 71.124 68.868 0.054 0.000 1.195 104 T HN 0.138 nan 8.240 nan 0.000 0.540 105 L N 1.125 122.425 121.223 0.129 0.000 2.493 105 L HA 0.614 4.954 4.340 0.000 0.000 0.265 105 L C -1.510 175.329 176.870 -0.053 0.000 0.954 105 L CA -1.085 53.831 54.840 0.126 0.000 0.844 105 L CB 2.183 44.429 42.059 0.311 0.000 1.302 105 L HN 0.629 nan 8.230 nan 0.000 0.405 106 V N 5.685 125.555 119.914 -0.074 0.000 2.406 106 V HA 0.182 4.302 4.120 0.000 0.000 0.272 106 V C 0.521 176.477 176.094 -0.231 0.000 1.043 106 V CA -0.325 61.873 62.300 -0.169 0.000 0.915 106 V CB 1.528 33.246 31.823 -0.176 0.000 0.988 106 V HN 0.620 nan 8.190 nan 0.000 0.466 107 L N 4.480 125.483 121.223 -0.366 0.000 2.640 107 L HA 0.626 4.966 4.340 0.000 0.000 0.230 107 L C 0.711 177.128 176.870 -0.756 0.000 1.123 107 L CA 0.601 55.210 54.840 -0.384 0.000 0.900 107 L CB -0.238 41.641 42.059 -0.300 0.000 1.146 107 L HN 0.822 nan 8.230 nan 0.000 0.484 108 A N -1.069 121.174 122.820 -0.962 0.000 2.586 108 A HA 0.442 4.762 4.320 0.000 0.000 0.291 108 A C -0.860 176.444 177.584 -0.467 0.000 1.062 108 A CA -0.764 50.802 52.037 -0.785 0.000 0.666 108 A CB 0.362 19.163 19.000 -0.331 0.000 1.281 108 A HN 0.016 nan 8.150 nan 0.000 0.421 109 N N 0.119 118.714 118.700 -0.175 0.000 2.447 109 N HA 0.284 5.024 4.740 0.000 0.000 0.263 109 N C 0.489 176.007 175.510 0.013 0.000 1.226 109 N CA 0.797 53.832 53.050 -0.024 0.000 0.906 109 N CB 0.071 38.586 38.487 0.048 0.000 1.060 109 N HN 0.710 nan 8.380 nan 0.000 0.468 110 I N -0.989 119.637 120.570 0.093 0.000 3.817 110 I HA 0.351 4.521 4.170 0.000 0.000 0.325 110 I C 0.041 176.333 176.117 0.292 0.000 1.550 110 I CA -0.421 61.006 61.300 0.211 0.000 1.100 110 I CB 0.463 38.607 38.000 0.239 0.000 1.216 110 I HN 0.299 nan 8.210 nan 0.000 0.481 111 D N 3.015 123.601 120.400 0.309 0.000 2.271 111 D HA -0.205 4.435 4.640 0.000 0.000 0.207 111 D C 1.548 178.057 176.300 0.347 0.000 0.983 111 D CA 1.768 56.025 54.000 0.428 0.000 0.878 111 D CB -0.014 40.975 40.800 0.316 0.000 0.920 111 D HN 0.672 nan 8.370 nan 0.000 0.479 112 D N 0.286 120.815 120.400 0.214 0.000 2.378 112 D HA -0.130 4.510 4.640 0.000 0.000 0.227 112 D C 2.032 178.360 176.300 0.047 0.000 1.012 112 D CA 0.047 54.136 54.000 0.149 0.000 0.905 112 D CB -0.412 40.468 40.800 0.134 0.000 0.895 112 D HN 0.293 nan 8.370 nan 0.000 0.532 113 L N -0.686 120.504 121.223 -0.056 0.000 2.291 113 L HA -0.021 4.319 4.340 0.000 0.000 0.214 113 L C 1.671 178.338 176.870 -0.338 0.000 1.120 113 L CA 0.479 55.141 54.840 -0.298 0.000 0.799 113 L CB -0.396 41.402 42.059 -0.436 0.000 0.925 113 L HN -0.081 nan 8.230 nan 0.000 0.446 114 F N 0.081 119.977 119.950 -0.091 0.000 2.771 114 F HA -0.106 4.421 4.527 0.000 0.000 0.299 114 F C 2.038 177.804 175.800 -0.056 0.000 1.177 114 F CA 0.631 58.575 58.000 -0.094 0.000 1.450 114 F CB -0.189 38.759 39.000 -0.087 0.000 1.114 114 F HN 0.126 nan 8.300 nan 0.000 0.587 115 E N -0.261 119.980 120.200 0.068 0.000 2.474 115 E HA 0.035 4.385 4.350 0.000 0.000 0.194 115 E C 0.365 176.973 176.600 0.013 0.000 1.041 115 E CA 0.052 56.481 56.400 0.049 0.000 0.874 115 E CB 0.318 30.042 29.700 0.040 0.000 0.914 115 E HN 0.135 nan 8.360 nan 0.000 0.498 116 R N 1.581 122.064 120.500 -0.029 0.000 2.295 116 R HA 0.301 4.641 4.340 0.000 0.000 0.324 116 R C -0.037 176.259 176.300 -0.007 0.000 0.968 116 R CA -0.196 55.887 56.100 -0.027 0.000 0.837 116 R CB 1.052 31.310 30.300 -0.071 0.000 1.133 116 R HN 0.104 nan 8.270 nan 0.000 0.450 117 E N 1.468 121.685 120.200 0.028 0.000 2.451 117 E HA -0.044 4.306 4.350 0.000 0.000 0.256 117 E C -0.055 176.585 176.600 0.067 0.000 1.294 117 E CA -0.252 56.180 56.400 0.054 0.000 1.005 117 E CB 0.508 30.251 29.700 0.072 0.000 0.990 117 E HN 0.386 nan 8.360 nan 0.000 0.505 118 E N 0.958 121.225 120.200 0.113 0.000 2.568 118 E HA -0.159 4.191 4.350 0.000 0.000 0.262 118 E C -0.422 176.239 176.600 0.101 0.000 0.961 118 E CA -0.096 56.400 56.400 0.160 0.000 0.945 118 E CB 0.238 30.110 29.700 0.287 0.000 0.924 118 E HN 0.300 nan 8.360 nan 0.000 0.467 119 L N 3.268 124.455 121.223 -0.061 0.000 3.664 119 L HA -0.207 4.133 4.340 0.000 0.000 0.560 119 L C -1.186 175.577 176.870 -0.179 0.000 1.285 119 L CA 0.893 55.532 54.840 -0.334 0.000 0.864 119 L CB -2.004 39.768 42.059 -0.479 0.000 1.512 119 L HN 0.432 nan 8.230 nan 0.000 0.853 120 S N 0.422 116.036 115.700 -0.144 0.000 2.454 120 S HA 0.920 5.390 4.470 0.000 0.000 0.306 120 S C 0.307 174.810 174.600 -0.161 0.000 1.100 120 S CA 0.105 58.279 58.200 -0.043 0.000 1.087 120 S CB 2.075 65.256 63.200 -0.032 0.000 1.019 120 S HN 0.851 nan 8.310 nan 0.000 0.480 121 A N 1.844 124.590 122.820 -0.125 0.000 2.599 121 A HA 0.906 5.226 4.320 0.000 0.000 0.290 121 A C -0.965 176.627 177.584 0.014 0.000 1.101 121 A CA -0.633 51.293 52.037 -0.184 0.000 0.674 121 A CB 0.559 19.215 19.000 -0.573 0.000 1.277 121 A HN 0.993 nan 8.150 nan 0.000 0.419 122 A N 0.732 123.597 122.820 0.074 0.000 2.256 122 A HA 0.909 5.229 4.320 0.000 0.000 0.318 122 A C -2.581 175.116 177.584 0.190 0.000 1.103 122 A CA -1.796 50.384 52.037 0.239 0.000 0.860 122 A CB 0.252 19.432 19.000 0.299 0.000 1.182 122 A HN 0.593 nan 8.150 nan 0.000 0.501 123 P HA 0.201 nan 4.420 nan 0.000 0.276 123 P C -1.154 176.308 177.300 0.270 0.000 1.244 123 P CA -0.094 63.187 63.100 0.302 0.000 0.801 123 P CB 0.769 32.701 31.700 0.386 0.000 1.006 124 D N 1.557 122.078 120.400 0.201 0.000 2.225 124 D HA 0.233 4.873 4.640 0.000 0.000 0.248 124 D C -1.606 174.803 176.300 0.182 0.000 1.096 124 D CA -2.439 51.688 54.000 0.212 0.000 0.863 124 D CB 0.699 41.598 40.800 0.164 0.000 1.156 124 D HN 0.068 nan 8.370 nan 0.000 0.450 125 P HA -0.025 nan 4.420 nan 0.000 0.221 125 P C 1.042 178.402 177.300 0.099 0.000 1.145 125 P CA 0.819 63.979 63.100 0.101 0.000 0.795 125 P CB 0.292 32.091 31.700 0.166 0.000 0.775 126 G N -1.601 107.286 108.800 0.145 0.000 2.616 126 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 126 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 126 G C -0.200 174.842 174.900 0.237 0.000 1.284 126 G CA 0.066 45.270 45.100 0.173 0.000 0.823 126 G HN 0.258 nan 8.290 nan 0.000 0.569 127 W N 3.257 124.590 121.300 0.055 0.000 2.374 127 W HA 0.383 5.043 4.660 0.000 0.000 0.302 127 W C -1.899 174.672 176.519 0.085 0.000 0.942 127 W CA -2.290 55.087 57.345 0.053 0.000 1.666 127 W CB 1.294 30.779 29.460 0.041 0.000 1.593 127 W HN 0.188 nan 8.180 nan 0.000 0.412 128 P HA -0.203 nan 4.420 nan 0.000 0.229 128 P C 0.455 177.919 177.300 0.274 0.000 1.147 128 P CA 1.356 64.543 63.100 0.146 0.000 0.766 128 P CB 0.289 32.008 31.700 0.031 0.000 0.775 129 D N -1.322 119.260 120.400 0.303 0.000 2.368 129 D HA 0.106 4.746 4.640 0.000 0.000 0.218 129 D C 0.033 176.694 176.300 0.603 0.000 1.112 129 D CA 0.031 54.297 54.000 0.443 0.000 0.834 129 D CB -0.077 40.904 40.800 0.302 0.000 0.953 129 D HN 0.137 nan 8.370 nan 0.000 0.505 130 C N 0.625 120.215 119.300 0.484 0.000 2.561 130 C HA 0.596 5.056 4.460 0.000 0.000 0.319 130 C C -0.300 174.627 174.990 -0.105 0.000 1.198 130 C CA -1.135 57.997 59.018 0.190 0.000 1.665 130 C CB 0.498 28.331 27.740 0.154 0.000 2.258 130 C HN 0.235 nan 8.230 nan 0.000 0.493 131 F N 1.071 120.727 119.950 -0.490 0.000 2.397 131 F HA 0.461 4.988 4.527 0.000 0.000 0.331 131 F C 0.162 175.775 175.800 -0.310 0.000 1.090 131 F CA -0.960 56.550 58.000 -0.817 0.000 1.065 131 F CB 0.440 38.527 39.000 -1.522 0.000 1.184 131 F HN 0.571 nan 8.300 nan 0.000 0.499 132 N N 1.690 120.413 118.700 0.038 0.000 2.401 132 N HA 0.000 4.740 4.740 0.000 0.000 0.255 132 N C 0.518 176.146 175.510 0.196 0.000 1.110 132 N CA 0.120 53.233 53.050 0.106 0.000 0.949 132 N CB 0.978 39.579 38.487 0.191 0.000 1.110 132 N HN 0.886 nan 8.380 nan 0.000 0.490 133 S N 2.151 117.950 115.700 0.165 0.000 2.881 133 S HA 0.008 4.478 4.470 0.000 0.000 0.228 133 S C 1.508 176.287 174.600 0.298 0.000 0.965 133 S CA 0.063 58.444 58.200 0.302 0.000 0.998 133 S CB -0.176 63.115 63.200 0.151 0.000 0.795 133 S HN 0.636 nan 8.310 nan 0.000 0.518 134 G N 0.413 109.286 108.800 0.121 0.000 2.430 134 G HA2 0.253 4.213 3.960 0.000 0.000 0.216 134 G HA3 0.253 4.213 3.960 0.000 0.000 0.216 134 G C 0.170 174.990 174.900 -0.134 0.000 1.146 134 G CA 0.421 45.426 45.100 -0.158 0.000 0.793 134 G HN 0.533 nan 8.290 nan 0.000 0.537 135 V N 0.872 120.759 119.914 -0.046 0.000 2.610 135 V HA 0.569 4.689 4.120 0.000 0.000 0.298 135 V C -1.318 174.758 176.094 -0.029 0.000 1.067 135 V CA -0.853 61.380 62.300 -0.112 0.000 0.894 135 V CB 1.325 33.091 31.823 -0.095 0.000 1.015 135 V HN 0.354 nan 8.190 nan 0.000 0.432 136 F N 3.461 123.334 119.950 -0.128 0.000 2.645 136 F HA 0.933 5.460 4.527 0.000 0.000 0.310 136 F C -1.146 174.510 175.800 -0.240 0.000 1.102 136 F CA -1.401 56.458 58.000 -0.234 0.000 0.952 136 F CB 1.629 40.436 39.000 -0.321 0.000 1.326 136 F HN 0.124 nan 8.300 nan 0.000 0.456 137 V N 3.301 123.225 119.914 0.018 0.000 2.398 137 V HA 0.583 4.703 4.120 0.000 0.000 0.286 137 V C -0.744 175.455 176.094 0.175 0.000 1.026 137 V CA -0.721 61.563 62.300 -0.027 0.000 0.868 137 V CB 0.772 32.495 31.823 -0.167 0.000 0.982 137 V HN 0.945 nan 8.190 nan 0.000 0.443 138 Y N 2.249 122.478 120.300 -0.118 0.000 2.677 138 Y HA 0.816 5.366 4.550 0.000 0.000 0.334 138 Y C -0.779 175.090 175.900 -0.051 0.000 1.154 138 Y CA -1.517 56.532 58.100 -0.084 0.000 1.070 138 Y CB 2.009 40.299 38.460 -0.283 0.000 1.294 138 Y HN 0.388 nan 8.280 nan 0.000 0.475 139 Q N 3.491 123.242 119.800 -0.082 0.000 2.368 139 Q HA 0.407 4.747 4.340 0.000 0.000 0.263 139 Q C -2.708 173.235 176.000 -0.096 0.000 1.009 139 Q CA -2.497 53.231 55.803 -0.125 0.000 0.818 139 Q CB 1.892 30.680 28.738 0.084 0.000 1.239 139 Q HN 0.355 nan 8.270 nan 0.000 0.464 140 P HA -0.055 nan 4.420 nan 0.000 0.265 140 P C -0.773 176.644 177.300 0.194 0.000 1.193 140 P CA 0.197 63.278 63.100 -0.032 0.000 0.765 140 P CB 0.999 32.656 31.700 -0.071 0.000 0.823 141 S N 2.204 118.126 115.700 0.370 0.000 2.605 141 S HA 0.170 4.640 4.470 0.000 0.000 0.279 141 S C 0.799 175.560 174.600 0.268 0.000 1.166 141 S CA -0.715 57.646 58.200 0.269 0.000 0.975 141 S CB 0.667 64.021 63.200 0.257 0.000 1.111 141 S HN 0.044 nan 8.310 nan 0.000 0.465 142 V N 4.617 124.646 119.914 0.192 0.000 2.594 142 V HA -0.094 4.026 4.120 0.000 0.000 0.253 142 V C 2.501 178.711 176.094 0.194 0.000 1.069 142 V CA 2.199 64.621 62.300 0.202 0.000 1.082 142 V CB -0.506 31.402 31.823 0.141 0.000 0.680 142 V HN 0.910 nan 8.190 nan 0.000 0.469 143 E N 0.214 120.493 120.200 0.131 0.000 2.016 143 E HA -0.178 4.172 4.350 0.000 0.000 0.190 143 E C 2.330 178.949 176.600 0.032 0.000 0.985 143 E CA 1.723 58.170 56.400 0.077 0.000 0.802 143 E CB -0.173 29.566 29.700 0.064 0.000 0.762 143 E HN 0.568 nan 8.360 nan 0.000 0.448 144 T N 0.777 115.349 114.554 0.030 0.000 2.721 144 T HA -0.242 4.108 4.350 0.000 0.000 0.268 144 T C 1.546 176.052 174.700 -0.324 0.000 1.038 144 T CA 1.743 63.753 62.100 -0.151 0.000 1.145 144 T CB -0.545 68.251 68.868 -0.121 0.000 0.858 144 T HN 0.306 nan 8.240 nan 0.000 0.459 145 Y N 2.718 122.889 120.300 -0.215 0.000 2.114 145 Y HA -0.140 4.410 4.550 0.000 0.000 0.284 145 Y C 2.283 178.078 175.900 -0.176 0.000 1.143 145 Y CA 1.266 59.252 58.100 -0.189 0.000 1.135 145 Y CB -0.623 37.840 38.460 0.006 0.000 0.980 145 Y HN 0.139 nan 8.280 nan 0.000 0.499 146 N N 0.156 118.746 118.700 -0.183 0.000 2.223 146 N HA -0.176 4.564 4.740 0.000 0.000 0.185 146 N C 1.707 177.103 175.510 -0.191 0.000 1.016 146 N CA 1.280 54.196 53.050 -0.223 0.000 0.863 146 N CB -0.242 38.224 38.487 -0.035 0.000 0.983 146 N HN 0.538 nan 8.380 nan 0.000 0.429 147 Q N 1.063 120.765 119.800 -0.164 0.000 2.002 147 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 147 Q C 2.479 178.424 176.000 -0.091 0.000 0.988 147 Q CA 0.963 56.724 55.803 -0.070 0.000 0.843 147 Q CB -0.683 28.062 28.738 0.011 0.000 0.908 147 Q HN 0.411 nan 8.270 nan 0.000 0.420 148 L N 0.144 121.114 121.223 -0.421 0.000 2.012 148 L HA -0.237 4.103 4.340 0.000 0.000 0.210 148 L C 2.473 179.177 176.870 -0.278 0.000 1.073 148 L CA 0.638 55.195 54.840 -0.472 0.000 0.748 148 L CB -0.648 40.968 42.059 -0.739 0.000 0.891 148 L HN 0.184 nan 8.230 nan 0.000 0.431 149 L N -0.433 120.555 121.223 -0.392 0.000 2.021 149 L HA -0.317 4.023 4.340 0.000 0.000 0.215 149 L C 2.737 179.521 176.870 -0.143 0.000 1.074 149 L CA 1.964 56.605 54.840 -0.331 0.000 0.760 149 L CB -1.121 40.652 42.059 -0.476 0.000 0.889 149 L HN 0.365 nan 8.230 nan 0.000 0.433 150 H N -0.838 118.127 119.070 -0.174 0.000 2.290 150 H HA -0.116 4.440 4.556 0.000 0.000 0.298 150 H C 2.203 177.485 175.328 -0.078 0.000 1.087 150 H CA 2.235 58.221 56.048 -0.103 0.000 1.291 150 H CB -0.103 29.613 29.762 -0.077 0.000 1.369 150 H HN 0.174 nan 8.280 nan 0.000 0.492 151 V N 1.688 121.727 119.914 0.210 0.000 2.282 151 V HA -0.319 3.801 4.120 0.000 0.000 0.249 151 V C 3.141 179.252 176.094 0.028 0.000 1.057 151 V CA 1.867 64.255 62.300 0.146 0.000 1.032 151 V CB -1.439 30.473 31.823 0.150 0.000 0.645 151 V HN 0.608 nan 8.190 nan 0.000 0.447 152 A N -0.442 122.358 122.820 -0.034 0.000 1.873 152 A HA -0.295 4.025 4.320 0.000 0.000 0.218 152 A C 2.584 180.120 177.584 -0.079 0.000 1.193 152 A CA 2.593 54.589 52.037 -0.069 0.000 0.629 152 A CB -1.042 17.895 19.000 -0.104 0.000 0.826 152 A HN 0.503 nan 8.150 nan 0.000 0.447 153 S N -0.979 114.653 115.700 -0.114 0.000 2.370 153 S HA -0.222 4.248 4.470 0.000 0.000 0.226 153 S C 2.026 176.545 174.600 -0.135 0.000 1.033 153 S CA 1.973 60.088 58.200 -0.141 0.000 1.011 153 S CB -0.296 62.781 63.200 -0.204 0.000 0.852 153 S HN 0.617 nan 8.310 nan 0.000 0.457 154 E N 0.492 120.608 120.200 -0.140 0.000 2.046 154 E HA -0.075 4.275 4.350 0.000 0.000 0.190 154 E C 2.066 178.643 176.600 -0.038 0.000 0.982 154 E CA 1.527 57.873 56.400 -0.090 0.000 0.800 154 E CB 0.035 29.720 29.700 -0.026 0.000 0.756 154 E HN 0.820 nan 8.360 nan 0.000 0.449 155 Q N -1.588 118.202 119.800 -0.017 0.000 2.164 155 Q HA 0.328 4.668 4.340 0.000 0.000 0.226 155 Q C 0.872 176.867 176.000 -0.008 0.000 0.813 155 Q CA 0.055 55.855 55.803 -0.006 0.000 0.978 155 Q CB 1.280 30.026 28.738 0.013 0.000 1.149 155 Q HN 0.187 nan 8.270 nan 0.000 0.489 156 G N 2.171 110.955 108.800 -0.026 0.000 2.641 156 G HA2 -0.317 3.643 3.960 0.000 0.000 0.254 156 G HA3 -0.317 3.643 3.960 0.000 0.000 0.254 156 G C -0.502 174.372 174.900 -0.043 0.000 1.315 156 G CA 0.006 45.082 45.100 -0.039 0.000 0.907 156 G HN 0.349 nan 8.290 nan 0.000 0.572 157 S N -0.473 115.183 115.700 -0.074 0.000 2.462 157 S HA 0.574 5.044 4.470 0.000 0.000 0.294 157 S C 1.172 175.711 174.600 -0.102 0.000 1.144 157 S CA 0.415 58.525 58.200 -0.149 0.000 1.088 157 S CB 0.492 63.572 63.200 -0.199 0.000 1.009 157 S HN 1.588 nan 8.310 nan 0.000 0.484 158 F N 3.432 123.340 119.950 -0.070 0.000 2.699 158 F HA 0.246 4.773 4.527 0.000 0.000 0.298 158 F C 0.961 176.710 175.800 -0.085 0.000 1.154 158 F CA 0.446 58.396 58.000 -0.083 0.000 1.457 158 F CB -0.196 38.739 39.000 -0.107 0.000 1.106 158 F HN 0.572 nan 8.300 nan 0.000 0.585 159 D N -1.405 118.862 120.400 -0.222 0.000 2.594 159 D HA 0.176 4.816 4.640 0.000 0.000 0.256 159 D C 1.633 177.860 176.300 -0.122 0.000 1.393 159 D CA 0.203 54.134 54.000 -0.116 0.000 0.797 159 D CB -0.198 40.488 40.800 -0.191 0.000 1.110 159 D HN 0.329 nan 8.370 nan 0.000 0.495 160 G N -0.226 108.503 108.800 -0.118 0.000 2.196 160 G HA2 -0.193 3.767 3.960 0.000 0.000 0.268 160 G HA3 -0.193 3.767 3.960 0.000 0.000 0.268 160 G C 0.651 175.494 174.900 -0.094 0.000 0.975 160 G CA 0.510 45.560 45.100 -0.084 0.000 0.648 160 G HN 0.879 nan 8.290 nan 0.000 0.538 161 G N -0.811 107.904 108.800 -0.142 0.000 3.016 161 G HA2 0.581 4.541 3.960 0.000 0.000 0.270 161 G HA3 0.581 4.541 3.960 0.000 0.000 0.270 161 G C 0.674 175.486 174.900 -0.148 0.000 1.352 161 G CA 0.647 45.678 45.100 -0.115 0.000 1.060 161 G HN 0.305 nan 8.290 nan 0.000 0.538 162 D N -1.239 119.102 120.400 -0.100 0.000 2.183 162 D HA -0.174 4.466 4.640 0.000 0.000 0.203 162 D C 1.758 177.963 176.300 -0.158 0.000 0.969 162 D CA 0.794 54.733 54.000 -0.101 0.000 0.842 162 D CB -0.069 40.706 40.800 -0.041 0.000 0.957 162 D HN 0.514 nan 8.370 nan 0.000 0.484 163 Q N 0.895 120.588 119.800 -0.178 0.000 2.226 163 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 163 Q C 2.176 177.898 176.000 -0.464 0.000 0.975 163 Q CA 1.662 57.304 55.803 -0.268 0.000 0.866 163 Q CB -0.252 28.368 28.738 -0.196 0.000 0.915 163 Q HN 0.405 nan 8.270 nan 0.000 0.440 164 G N 0.810 109.243 108.800 -0.611 0.000 2.403 164 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 164 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 164 G C 1.275 175.805 174.900 -0.617 0.000 1.154 164 G CA 0.593 44.987 45.100 -1.178 0.000 0.784 164 G HN 0.350 nan 8.290 nan 0.000 0.538 165 L N 0.685 121.705 121.223 -0.337 0.000 1.988 165 L HA 0.178 4.518 4.340 0.000 0.000 0.207 165 L C 2.657 179.503 176.870 -0.040 0.000 1.071 165 L CA 1.361 56.113 54.840 -0.146 0.000 0.744 165 L CB -0.666 41.319 42.059 -0.123 0.000 0.893 165 L HN 0.160 nan 8.230 nan 0.000 0.433 166 L N 0.034 121.224 121.223 -0.055 0.000 2.263 166 L HA -0.229 4.111 4.340 0.000 0.000 0.216 166 L C 2.081 179.103 176.870 0.254 0.000 1.111 166 L CA 1.021 55.941 54.840 0.134 0.000 0.773 166 L CB -0.699 41.380 42.059 0.034 0.000 0.906 166 L HN 0.474 nan 8.230 nan 0.000 0.439 167 N N -1.162 117.483 118.700 -0.093 0.000 2.409 167 N HA -0.046 4.694 4.740 0.000 0.000 0.174 167 N C 1.698 177.320 175.510 0.187 0.000 1.037 167 N CA 1.036 54.026 53.050 -0.100 0.000 0.898 167 N CB 0.347 38.665 38.487 -0.281 0.000 1.010 167 N HN 0.219 nan 8.380 nan 0.000 0.445 168 T N 0.366 115.025 114.554 0.177 0.000 2.942 168 T HA -0.015 4.335 4.350 0.000 0.000 0.265 168 T C 1.482 176.256 174.700 0.123 0.000 1.062 168 T CA 0.471 62.674 62.100 0.172 0.000 1.139 168 T CB -0.059 68.899 68.868 0.149 0.000 0.883 168 T HN 0.137 nan 8.240 nan 0.000 0.468 169 F N 1.480 121.435 119.950 0.008 0.000 2.049 169 F HA 0.206 4.733 4.527 0.000 0.000 0.288 169 F C 0.331 176.043 175.800 -0.147 0.000 1.141 169 F CA 0.498 58.406 58.000 -0.154 0.000 1.165 169 F CB -0.270 38.544 39.000 -0.309 0.000 1.012 169 F HN 0.008 nan 8.300 nan 0.000 0.475 170 F N 2.783 123.027 119.950 0.491 0.000 2.651 170 F HA 0.100 4.627 4.527 0.000 0.000 0.367 170 F C 1.176 177.196 175.800 0.367 0.000 1.225 170 F CA -0.100 58.137 58.000 0.395 0.000 1.310 170 F CB -1.355 37.898 39.000 0.423 0.000 1.724 170 F HN 0.226 nan 8.300 nan 0.000 0.662 171 N N -1.577 117.296 118.700 0.288 0.000 2.362 171 N HA -0.025 4.715 4.740 0.000 0.000 0.211 171 N C 0.480 176.146 175.510 0.259 0.000 1.170 171 N CA 0.068 53.279 53.050 0.268 0.000 0.828 171 N CB 0.106 38.668 38.487 0.125 0.000 1.034 171 N HN 0.207 nan 8.380 nan 0.000 0.475 172 S N -0.797 115.086 115.700 0.306 0.000 2.559 172 S HA 0.014 4.484 4.470 0.000 0.000 0.226 172 S C 0.851 175.628 174.600 0.296 0.000 1.000 172 S CA -0.827 57.513 58.200 0.233 0.000 0.948 172 S CB -0.269 63.028 63.200 0.162 0.000 0.870 172 S HN 0.565 nan 8.310 nan 0.000 0.497 173 W N 3.420 124.875 121.300 0.258 0.000 2.338 173 W HA -0.199 4.461 4.660 0.000 0.000 0.304 173 W C 2.235 178.955 176.519 0.335 0.000 1.212 173 W CA 1.758 59.263 57.345 0.266 0.000 1.264 173 W CB -0.433 29.205 29.460 0.298 0.000 1.142 173 W HN 0.279 nan 8.180 nan 0.000 0.512 174 A N -0.667 122.357 122.820 0.340 0.000 1.969 174 A HA -0.155 4.165 4.320 0.000 0.000 0.218 174 A C 1.842 179.416 177.584 -0.016 0.000 1.169 174 A CA 2.380 54.477 52.037 0.099 0.000 0.635 174 A CB -1.296 17.912 19.000 0.348 0.000 0.810 174 A HN 0.404 nan 8.150 nan 0.000 0.445 175 T N -4.630 109.935 114.554 0.019 0.000 3.132 175 T HA 0.378 4.728 4.350 0.000 0.000 0.274 175 T C 0.089 174.755 174.700 -0.058 0.000 1.011 175 T CA 0.313 62.395 62.100 -0.029 0.000 0.899 175 T CB 0.160 69.038 68.868 0.016 0.000 1.089 175 T HN 0.091 nan 8.240 nan 0.000 0.543 176 T N 2.482 116.993 114.554 -0.071 0.000 2.971 176 T HA 0.465 4.815 4.350 0.000 0.000 0.304 176 T C -1.512 173.137 174.700 -0.084 0.000 1.038 176 T CA -0.433 61.633 62.100 -0.058 0.000 1.007 176 T CB 1.630 70.505 68.868 0.011 0.000 1.055 176 T HN 0.232 nan 8.240 nan 0.000 0.451 177 D N 1.818 122.166 120.400 -0.087 0.000 3.908 177 D HA -0.140 4.500 4.640 0.000 0.000 0.237 177 D C 0.606 176.826 176.300 -0.134 0.000 1.091 177 D CA 0.033 53.990 54.000 -0.072 0.000 1.147 177 D CB -0.375 40.423 40.800 -0.003 0.000 0.857 177 D HN 0.565 nan 8.370 nan 0.000 0.410 178 I N 3.241 123.688 120.570 -0.205 0.000 2.657 178 I HA -0.158 4.012 4.170 0.000 0.000 0.261 178 I C 2.350 178.406 176.117 -0.102 0.000 1.212 178 I CA 1.299 62.421 61.300 -0.296 0.000 1.453 178 I CB -0.050 37.800 38.000 -0.250 0.000 1.092 178 I HN 0.318 nan 8.210 nan 0.000 0.452 179 R N -0.069 120.407 120.500 -0.040 0.000 2.280 179 R HA -0.033 4.307 4.340 0.000 0.000 0.207 179 R C 1.390 177.724 176.300 0.057 0.000 1.043 179 R CA 0.641 56.748 56.100 0.011 0.000 1.006 179 R CB -0.028 30.277 30.300 0.008 0.000 0.885 179 R HN 0.318 nan 8.270 nan 0.000 0.467 180 K N -0.310 120.145 120.400 0.092 0.000 2.410 180 K HA 0.045 4.365 4.320 0.000 0.000 0.200 180 K C -0.548 176.276 176.600 0.374 0.000 1.023 180 K CA 0.044 56.441 56.287 0.183 0.000 1.149 180 K CB 0.419 33.035 32.500 0.194 0.000 0.859 180 K HN 0.070 nan 8.250 nan 0.000 0.514 181 H N 0.952 120.082 119.070 0.099 0.000 2.746 181 H HA 0.218 4.774 4.556 0.000 0.000 0.269 181 H C -0.411 175.039 175.328 0.203 0.000 1.248 181 H CA -0.456 55.724 56.048 0.220 0.000 1.258 181 H CB 0.085 29.847 29.762 -0.001 0.000 1.441 181 H HN -0.034 nan 8.280 nan 0.000 0.508 182 L N 4.638 126.025 121.223 0.272 0.000 2.485 182 L HA 0.136 4.476 4.340 0.000 0.000 0.275 182 L C -1.817 175.222 176.870 0.283 0.000 1.207 182 L CA -1.658 53.259 54.840 0.130 0.000 0.855 182 L CB 0.346 42.410 42.059 0.009 0.000 1.114 182 L HN 0.373 nan 8.230 nan 0.000 0.485 183 P HA -0.029 nan 4.420 nan 0.000 0.271 183 P C 0.448 178.007 177.300 0.432 0.000 1.216 183 P CA -0.025 63.307 63.100 0.387 0.000 0.771 183 P CB 0.397 32.325 31.700 0.381 0.000 0.864 184 F N 3.996 124.057 119.950 0.185 0.000 2.176 184 F HA -0.243 4.284 4.527 0.000 0.000 0.301 184 F C 1.597 177.480 175.800 0.139 0.000 1.071 184 F CA 1.024 59.120 58.000 0.160 0.000 1.289 184 F CB -0.034 39.041 39.000 0.125 0.000 1.028 184 F HN 0.289 nan 8.300 nan 0.000 0.494 185 I N -2.852 117.775 120.570 0.096 0.000 3.456 185 I HA -0.165 4.005 4.170 0.000 0.000 0.291 185 I C 0.911 176.892 176.117 -0.227 0.000 1.307 185 I CA 0.721 61.955 61.300 -0.109 0.000 1.333 185 I CB -0.951 36.985 38.000 -0.106 0.000 1.032 185 I HN 0.085 nan 8.210 nan 0.000 0.506 186 Y N 0.788 121.055 120.300 -0.056 0.000 2.497 186 Y HA 0.202 4.752 4.550 0.000 0.000 0.265 186 Y C 1.568 177.403 175.900 -0.109 0.000 1.111 186 Y CA 0.176 58.237 58.100 -0.065 0.000 1.288 186 Y CB 0.302 38.748 38.460 -0.023 0.000 1.082 186 Y HN 0.264 nan 8.280 nan 0.000 0.536 187 N N 0.630 119.318 118.700 -0.021 0.000 2.536 187 N HA 0.037 4.777 4.740 0.000 0.000 0.286 187 N C -1.147 174.187 175.510 -0.292 0.000 1.577 187 N CA -0.107 52.886 53.050 -0.096 0.000 0.883 187 N CB 0.059 38.549 38.487 0.006 0.000 1.390 187 N HN 0.076 nan 8.380 nan 0.000 0.491 188 L N 2.539 123.494 121.223 -0.446 0.000 2.597 188 L HA 0.178 4.518 4.340 0.000 0.000 0.271 188 L C 0.433 177.105 176.870 -0.329 0.000 1.157 188 L CA 0.012 54.445 54.840 -0.679 0.000 0.928 188 L CB -0.078 41.805 42.059 -0.294 0.000 1.216 188 L HN 0.257 nan 8.230 nan 0.000 0.481 189 S N 2.759 118.302 115.700 -0.263 0.000 2.528 189 S HA 0.163 4.633 4.470 0.000 0.000 0.277 189 S C 1.063 175.611 174.600 -0.087 0.000 1.297 189 S CA -0.075 58.089 58.200 -0.061 0.000 1.052 189 S CB 0.637 63.891 63.200 0.090 0.000 0.917 189 S HN 0.883 nan 8.310 nan 0.000 0.492 190 S N 3.344 118.946 115.700 -0.164 0.000 2.981 190 S HA 0.033 4.503 4.470 0.000 0.000 0.235 190 S C 1.089 175.555 174.600 -0.224 0.000 0.983 190 S CA 0.358 58.447 58.200 -0.185 0.000 1.051 190 S CB -1.277 61.825 63.200 -0.163 0.000 0.814 190 S HN 0.941 nan 8.310 nan 0.000 0.518 191 I N -3.636 116.798 120.570 -0.226 0.000 3.971 191 I HA 0.261 4.431 4.170 0.000 0.000 0.303 191 I C 1.734 177.649 176.117 -0.337 0.000 1.233 191 I CA -0.067 60.971 61.300 -0.437 0.000 1.346 191 I CB -0.340 37.466 38.000 -0.323 0.000 1.273 191 I HN 0.121 nan 8.210 nan 0.000 0.448 192 S N 2.391 118.065 115.700 -0.044 0.000 2.474 192 S HA -0.003 4.467 4.470 0.000 0.000 0.235 192 S C 1.801 176.483 174.600 0.136 0.000 0.997 192 S CA 1.509 59.792 58.200 0.138 0.000 0.949 192 S CB -0.564 62.866 63.200 0.384 0.000 0.766 192 S HN 0.662 nan 8.310 nan 0.000 0.517 193 I N -0.558 119.970 120.570 -0.069 0.000 3.444 193 I HA 0.074 4.244 4.170 0.000 0.000 0.287 193 I C 1.231 177.229 176.117 -0.199 0.000 1.302 193 I CA 0.625 61.687 61.300 -0.396 0.000 1.368 193 I CB -1.050 36.337 38.000 -1.022 0.000 1.048 193 I HN 0.521 nan 8.210 nan 0.000 0.487 194 Y N -2.717 117.536 120.300 -0.079 0.000 2.491 194 Y HA 0.361 4.911 4.550 0.000 0.000 0.276 194 Y C 1.791 177.730 175.900 0.065 0.000 1.041 194 Y CA 0.266 58.355 58.100 -0.018 0.000 1.191 194 Y CB -0.362 38.064 38.460 -0.056 0.000 1.365 194 Y HN 0.002 nan 8.280 nan 0.000 0.566 195 S N 0.628 116.475 115.700 0.245 0.000 2.329 195 S HA -0.105 4.365 4.470 0.000 0.000 0.215 195 S C 0.787 175.570 174.600 0.306 0.000 1.031 195 S CA 0.861 59.204 58.200 0.237 0.000 0.985 195 S CB -0.587 62.648 63.200 0.059 0.000 0.917 195 S HN 0.610 nan 8.310 nan 0.000 0.441 196 Y N 2.368 122.755 120.300 0.146 0.000 2.883 196 Y HA 0.260 4.810 4.550 0.000 0.000 0.385 196 Y C 1.079 177.097 175.900 0.196 0.000 1.067 196 Y CA -0.856 57.332 58.100 0.147 0.000 1.682 196 Y CB -0.017 38.520 38.460 0.127 0.000 1.606 196 Y HN 0.217 nan 8.280 nan 0.000 0.508 197 L N 2.942 124.374 121.223 0.349 0.000 2.113 197 L HA -0.222 4.118 4.340 0.000 0.000 0.221 197 L C -1.026 175.963 176.870 0.198 0.000 1.084 197 L CA 2.279 57.284 54.840 0.275 0.000 0.787 197 L CB -1.544 40.650 42.059 0.224 0.000 0.893 197 L HN 0.345 nan 8.230 nan 0.000 0.440 198 P HA -0.161 nan 4.420 nan 0.000 0.214 198 P C 1.649 178.847 177.300 -0.169 0.000 1.163 198 P CA 2.148 65.254 63.100 0.011 0.000 0.883 198 P CB -0.208 31.548 31.700 0.093 0.000 0.788 199 A N -1.048 121.501 122.820 -0.452 0.000 1.917 199 A HA -0.243 4.077 4.320 0.000 0.000 0.219 199 A C 2.160 179.729 177.584 -0.024 0.000 1.182 199 A CA 1.749 53.542 52.037 -0.407 0.000 0.633 199 A CB -1.899 16.568 19.000 -0.889 0.000 0.819 199 A HN 0.172 nan 8.150 nan 0.000 0.448 200 F N 0.900 120.830 119.950 -0.034 0.000 2.075 200 F HA -0.133 4.394 4.527 0.000 0.000 0.297 200 F C 2.079 177.868 175.800 -0.019 0.000 1.113 200 F CA 2.128 60.158 58.000 0.050 0.000 1.218 200 F CB -0.303 38.731 39.000 0.057 0.000 0.984 200 F HN 0.138 nan 8.300 nan 0.000 0.472 201 K N 0.157 120.453 120.400 -0.173 0.000 2.281 201 K HA -0.141 4.179 4.320 0.000 0.000 0.203 201 K C 2.139 178.505 176.600 -0.391 0.000 1.046 201 K CA 1.010 57.144 56.287 -0.255 0.000 0.938 201 K CB -0.434 32.038 32.500 -0.046 0.000 0.737 201 K HN 0.412 nan 8.250 nan 0.000 0.458 202 A N 0.429 122.948 122.820 -0.503 0.000 1.887 202 A HA 0.022 4.342 4.320 0.000 0.000 0.212 202 A C 1.429 178.455 177.584 -0.930 0.000 1.198 202 A CA 0.817 52.350 52.037 -0.838 0.000 0.628 202 A CB -0.102 18.116 19.000 -1.304 0.000 0.847 202 A HN 0.256 nan 8.150 nan 0.000 0.449 203 F N -1.187 118.646 119.950 -0.196 0.000 2.767 203 F HA 0.303 4.830 4.527 -0.000 0.000 0.323 203 F C 2.150 177.833 175.800 -0.195 0.000 1.091 203 F CA -0.154 57.760 58.000 -0.143 0.000 1.192 203 F CB -0.388 38.585 39.000 -0.045 0.000 1.056 203 F HN 0.189 nan 8.300 nan 0.000 0.571 204 G N 0.779 109.387 108.800 -0.320 0.000 2.479 204 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 204 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 204 G C 1.830 176.581 174.900 -0.248 0.000 1.115 204 G CA 0.999 45.809 45.100 -0.484 0.000 0.757 204 G HN 0.417 nan 8.290 nan 0.000 0.560 205 A N 1.627 124.272 122.820 -0.292 0.000 1.908 205 A HA -0.120 4.200 4.320 0.000 0.000 0.218 205 A C 2.146 179.719 177.584 -0.020 0.000 1.181 205 A CA 1.906 53.871 52.037 -0.120 0.000 0.627 205 A CB -0.465 18.456 19.000 -0.132 0.000 0.818 205 A HN 0.459 nan 8.150 nan 0.000 0.445 206 N N 0.713 119.407 118.700 -0.010 0.000 2.512 206 N HA 0.252 4.992 4.740 0.000 0.000 0.183 206 N C 0.702 176.186 175.510 -0.042 0.000 1.073 206 N CA 0.586 53.627 53.050 -0.015 0.000 0.911 206 N CB -0.521 37.968 38.487 0.004 0.000 0.964 206 N HN 0.495 nan 8.380 nan 0.000 0.447 207 A N 1.111 123.940 122.820 0.015 0.000 2.602 207 A HA -0.183 4.137 4.320 0.000 0.000 0.257 207 A C 1.003 178.490 177.584 -0.161 0.000 0.973 207 A CA 0.709 52.735 52.037 -0.019 0.000 0.862 207 A CB 0.084 19.187 19.000 0.173 0.000 0.855 207 A HN 0.351 nan 8.150 nan 0.000 0.492 208 K N 1.502 121.748 120.400 -0.256 0.000 2.287 208 K HA 0.257 4.577 4.320 0.000 0.000 0.199 208 K C -0.280 176.143 176.600 -0.294 0.000 1.061 208 K CA 0.632 56.729 56.287 -0.316 0.000 0.976 208 K CB 0.495 32.719 32.500 -0.461 0.000 0.898 208 K HN 0.497 nan 8.250 nan 0.000 0.492 209 V N 1.895 121.653 119.914 -0.260 0.000 2.638 209 V HA 0.281 4.401 4.120 0.000 0.000 0.306 209 V C -0.724 175.213 176.094 -0.260 0.000 1.052 209 V CA -0.931 61.237 62.300 -0.220 0.000 0.885 209 V CB 2.219 33.970 31.823 -0.119 0.000 0.999 209 V HN -0.179 nan 8.190 nan 0.000 0.424 210 V N 3.462 123.184 119.914 -0.321 0.000 2.547 210 V HA 0.436 4.556 4.120 0.000 0.000 0.299 210 V C -0.275 175.639 176.094 -0.299 0.000 1.040 210 V CA -0.569 61.481 62.300 -0.417 0.000 0.913 210 V CB 1.650 33.008 31.823 -0.774 0.000 0.992 210 V HN 0.941 nan 8.190 nan 0.000 0.449 211 H N 4.471 123.301 119.070 -0.401 0.000 2.736 211 H HA 0.380 4.936 4.556 0.000 0.000 0.271 211 H C -0.871 174.292 175.328 -0.275 0.000 1.184 211 H CA -0.836 55.069 56.048 -0.239 0.000 1.378 211 H CB 0.381 30.072 29.762 -0.119 0.000 1.428 211 H HN 0.597 nan 8.280 nan 0.000 0.500 212 F N 6.715 126.652 119.950 -0.021 0.000 2.670 212 F HA 0.012 4.539 4.527 0.000 0.000 0.345 212 F C 0.695 176.320 175.800 -0.292 0.000 1.303 212 F CA -0.177 57.705 58.000 -0.198 0.000 1.172 212 F CB -0.386 38.420 39.000 -0.323 0.000 1.602 212 F HN 0.351 nan 8.300 nan 0.000 0.679 213 L N 0.038 121.078 121.223 -0.305 0.000 2.400 213 L HA 1.066 5.406 4.340 0.000 0.000 0.264 213 L C 0.471 177.248 176.870 -0.155 0.000 1.061 213 L CA -0.647 54.006 54.840 -0.311 0.000 0.799 213 L CB 1.314 43.056 42.059 -0.528 0.000 1.240 213 L HN 0.519 nan 8.230 nan 0.000 0.461 214 G N 0.263 109.005 108.800 -0.098 0.000 2.612 214 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 214 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 214 G C 0.146 175.023 174.900 -0.039 0.000 1.274 214 G CA 0.064 45.132 45.100 -0.053 0.000 0.849 214 G HN 1.255 nan 8.290 nan 0.000 0.595 215 Q N -0.657 119.135 119.800 -0.013 0.000 2.032 215 Q HA -0.233 4.107 4.340 0.000 0.000 0.217 215 Q C 1.163 177.141 176.000 -0.036 0.000 1.058 215 Q CA 2.819 58.617 55.803 -0.009 0.000 0.911 215 Q CB -1.943 26.797 28.738 0.004 0.000 1.045 215 Q HN 1.581 nan 8.270 nan 0.000 0.429 216 T N 2.470 117.012 114.554 -0.019 0.000 2.733 216 T HA 0.458 4.808 4.350 0.000 0.000 0.294 216 T C -0.009 174.604 174.700 -0.146 0.000 0.956 216 T CA -1.012 61.073 62.100 -0.026 0.000 0.987 216 T CB 1.493 70.407 68.868 0.076 0.000 0.920 216 T HN 0.095 nan 8.240 nan 0.000 0.470 217 K N 3.626 123.724 120.400 -0.505 0.000 2.202 217 K HA 0.218 4.538 4.320 0.000 0.000 0.264 217 K C -1.789 174.091 176.600 -1.200 0.000 1.010 217 K CA -2.622 52.994 56.287 -1.119 0.000 0.940 217 K CB 0.569 31.791 32.500 -2.130 0.000 0.983 217 K HN 0.169 nan 8.250 nan 0.000 0.475 218 P HA -0.180 nan 4.420 nan 0.000 0.216 218 P C 0.756 177.356 177.300 -1.166 0.000 1.154 218 P CA 1.605 63.683 63.100 -1.703 0.000 0.865 218 P CB -0.117 29.879 31.700 -2.840 0.000 0.789 219 W N -1.646 119.022 121.300 -1.053 0.000 2.961 219 W HA 0.112 4.772 4.660 0.000 0.000 0.240 219 W C 0.930 177.406 176.519 -0.072 0.000 1.305 219 W CA 0.220 57.212 57.345 -0.588 0.000 1.465 219 W CB -1.702 27.469 29.460 -0.480 0.000 1.135 219 W HN -0.115 nan 8.180 nan 0.000 0.688 220 N N -0.733 117.947 118.700 -0.032 0.000 2.220 220 N HA -0.006 4.734 4.740 0.000 0.000 0.195 220 N C -0.340 175.280 175.510 0.182 0.000 1.123 220 N CA -0.001 53.113 53.050 0.106 0.000 0.874 220 N CB -0.256 38.212 38.487 -0.031 0.000 0.995 220 N HN 0.052 nan 8.380 nan 0.000 0.498 221 Y N 1.334 121.649 120.300 0.024 0.000 2.281 221 Y HA 0.191 4.741 4.550 0.000 0.000 0.337 221 Y C 0.998 176.854 175.900 -0.074 0.000 1.304 221 Y CA -0.303 57.786 58.100 -0.019 0.000 1.465 221 Y CB 0.452 38.907 38.460 -0.008 0.000 1.350 221 Y HN -0.272 nan 8.280 nan 0.000 0.575 222 T N 1.865 116.371 114.554 -0.080 0.000 2.770 222 T HA 0.237 4.587 4.350 0.000 0.000 0.283 222 T C -1.492 173.006 174.700 -0.337 0.000 0.988 222 T CA -0.469 61.514 62.100 -0.194 0.000 0.957 222 T CB 0.199 68.999 68.868 -0.114 0.000 0.930 222 T HN 0.348 nan 8.240 nan 0.000 0.443 223 Y N 3.131 122.978 120.300 -0.754 0.000 2.335 223 Y HA 0.361 4.911 4.550 0.000 0.000 0.339 223 Y C -0.144 175.580 175.900 -0.294 0.000 0.987 223 Y CA -1.473 56.202 58.100 -0.708 0.000 1.140 223 Y CB 0.851 38.593 38.460 -1.197 0.000 1.173 223 Y HN 0.516 nan 8.280 nan 0.000 0.486 224 D N 4.201 124.213 120.400 -0.648 0.000 2.393 224 D HA 0.028 4.668 4.640 0.000 0.000 0.232 224 D C 1.144 176.981 176.300 -0.772 0.000 1.192 224 D CA 0.279 53.984 54.000 -0.491 0.000 0.882 224 D CB 1.412 42.026 40.800 -0.310 0.000 1.038 224 D HN 0.810 nan 8.370 nan 0.000 0.499 225 T N 3.013 117.283 114.554 -0.473 0.000 2.803 225 T HA -0.224 4.126 4.350 0.000 0.000 0.269 225 T C 1.613 176.218 174.700 -0.158 0.000 1.052 225 T CA 1.709 63.664 62.100 -0.242 0.000 1.136 225 T CB 0.108 69.009 68.868 0.054 0.000 0.864 225 T HN 0.210 nan 8.240 nan 0.000 0.467 226 K N 0.814 121.128 120.400 -0.143 0.000 2.007 226 K HA -0.015 4.305 4.320 0.000 0.000 0.206 226 K C 2.486 179.030 176.600 -0.095 0.000 1.047 226 K CA 2.224 58.461 56.287 -0.083 0.000 0.937 226 K CB -0.988 31.474 32.500 -0.064 0.000 0.718 226 K HN 0.532 nan 8.250 nan 0.000 0.438 227 T N -1.467 113.002 114.554 -0.143 0.000 3.035 227 T HA 0.038 4.388 4.350 0.000 0.000 0.268 227 T C 0.115 174.747 174.700 -0.114 0.000 1.109 227 T CA 0.380 62.413 62.100 -0.111 0.000 1.119 227 T CB -0.347 68.452 68.868 -0.114 0.000 0.900 227 T HN 0.309 nan 8.240 nan 0.000 0.503 228 K N 1.325 121.588 120.400 -0.228 0.000 3.372 228 K HA -0.132 4.188 4.320 0.000 0.000 0.272 228 K C -0.358 176.240 176.600 -0.003 0.000 1.037 228 K CA 0.507 56.714 56.287 -0.133 0.000 0.777 228 K CB -1.985 30.565 32.500 0.084 0.000 1.347 228 K HN 0.863 nan 8.250 nan 0.000 0.460 229 S N -2.649 112.902 115.700 -0.248 0.000 2.627 229 S HA 0.598 5.068 4.470 0.000 0.000 0.268 229 S C 0.122 174.724 174.600 0.004 0.000 1.130 229 S CA -0.641 57.625 58.200 0.110 0.000 0.819 229 S CB 1.573 64.817 63.200 0.074 0.000 1.100 229 S HN 0.383 nan 8.310 nan 0.000 0.465 230 V N -1.131 118.865 119.914 0.137 0.000 4.175 230 V HA 0.930 5.050 4.120 0.000 0.000 0.272 230 V C -0.227 175.874 176.094 0.011 0.000 1.171 230 V CA -0.672 61.655 62.300 0.046 0.000 0.803 230 V CB 0.006 31.924 31.823 0.159 0.000 1.223 230 V HN 1.222 nan 8.190 nan 0.000 0.413 231 R N -1.496 119.023 120.500 0.031 0.000 3.321 231 R HA 0.306 4.646 4.340 0.000 0.000 0.271 231 R C -0.082 176.154 176.300 -0.107 0.000 0.994 231 R CA 0.245 56.330 56.100 -0.025 0.000 0.920 231 R CB 0.422 30.684 30.300 -0.063 0.000 1.271 231 R HN 0.816 nan 8.270 nan 0.000 0.531 232 S N 0.103 115.731 115.700 -0.119 0.000 2.512 232 S HA 0.110 4.580 4.470 0.000 0.000 0.216 232 S C -0.161 174.355 174.600 -0.141 0.000 1.006 232 S CA 0.309 58.389 58.200 -0.200 0.000 0.915 232 S CB 0.432 63.538 63.200 -0.156 0.000 0.824 232 S HN 0.468 nan 8.310 nan 0.000 0.497 240 T N -0.226 114.288 114.554 -0.066 0.000 2.914 240 T HA -0.060 4.290 4.350 0.000 0.000 0.412 240 T C 0.472 175.184 174.700 0.021 0.000 1.085 240 T CA 0.961 63.032 62.100 -0.049 0.000 1.115 240 T CB 0.257 69.100 68.868 -0.042 0.000 1.248 240 T HN 0.345 nan 8.240 nan 0.000 0.513 241 H N 1.404 120.458 119.070 -0.026 0.000 2.794 241 H HA 0.370 4.926 4.556 0.000 0.000 0.256 241 H C -2.018 173.261 175.328 -0.081 0.000 1.637 241 H CA -2.139 53.898 56.048 -0.018 0.000 1.222 241 H CB -1.113 28.697 29.762 0.081 0.000 1.545 241 H HN 0.232 nan 8.280 nan 0.000 0.518 242 P HA 0.114 nan 4.420 nan 0.000 0.287 242 P C 0.755 178.129 177.300 0.123 0.000 1.307 242 P CA -0.043 63.083 63.100 0.042 0.000 0.777 242 P CB 1.320 33.084 31.700 0.107 0.000 0.883 243 Q N 2.253 122.128 119.800 0.126 0.000 2.210 243 Q HA 0.209 4.549 4.340 0.000 0.000 0.252 243 Q C 1.045 177.331 176.000 0.478 0.000 0.811 243 Q CA 0.554 56.499 55.803 0.236 0.000 0.953 243 Q CB 0.188 29.027 28.738 0.169 0.000 1.136 243 Q HN 0.446 nan 8.270 nan 0.000 0.491 244 F N -0.062 119.998 119.950 0.183 0.000 2.123 244 F HA -0.043 4.484 4.527 0.000 0.000 0.289 244 F C 1.958 178.002 175.800 0.407 0.000 1.099 244 F CA 0.333 58.503 58.000 0.283 0.000 1.234 244 F CB 0.120 39.250 39.000 0.216 0.000 1.034 244 F HN -0.025 nan 8.300 nan 0.000 0.479 245 L N 0.486 122.017 121.223 0.513 0.000 2.129 245 L HA -0.278 4.062 4.340 0.000 0.000 0.212 245 L C 1.930 179.019 176.870 0.364 0.000 1.087 245 L CA 1.081 56.023 54.840 0.171 0.000 0.757 245 L CB -0.586 41.450 42.059 -0.038 0.000 0.896 245 L HN 0.159 nan 8.230 nan 0.000 0.434 246 N N -0.958 117.962 118.700 0.368 0.000 2.216 246 N HA -0.095 4.645 4.740 0.000 0.000 0.183 246 N C 1.848 177.549 175.510 0.318 0.000 1.017 246 N CA 1.157 54.432 53.050 0.374 0.000 0.861 246 N CB -0.205 38.480 38.487 0.330 0.000 0.986 246 N HN 0.148 nan 8.380 nan 0.000 0.428 247 V N -0.140 119.958 119.914 0.306 0.000 2.427 247 V HA -0.182 3.938 4.120 0.000 0.000 0.248 247 V C 2.006 178.209 176.094 0.182 0.000 1.051 247 V CA 1.142 63.573 62.300 0.218 0.000 1.048 247 V CB -0.587 31.352 31.823 0.194 0.000 0.666 247 V HN 0.365 nan 8.190 nan 0.000 0.456 248 W N -0.208 121.110 121.300 0.030 0.000 2.354 248 W HA -0.191 4.469 4.660 0.000 0.000 0.315 248 W C 2.239 178.614 176.519 -0.239 0.000 1.206 248 W CA 1.610 58.871 57.345 -0.140 0.000 1.290 248 W CB -0.375 28.862 29.460 -0.371 0.000 1.152 248 W HN 0.252 nan 8.180 nan 0.000 0.489 249 W N 0.644 122.055 121.300 0.184 0.000 2.363 249 W HA -0.175 4.485 4.660 -0.000 0.000 0.296 249 W C 2.265 178.594 176.519 -0.316 0.000 1.212 249 W CA 1.951 59.196 57.345 -0.166 0.000 1.260 249 W CB -1.034 27.966 29.460 -0.768 0.000 1.131 249 W HN -0.024 nan 8.180 nan 0.000 0.530 250 D N 0.240 120.645 120.400 0.008 0.000 2.123 250 D HA -0.216 4.424 4.640 0.000 0.000 0.196 250 D C 1.910 178.185 176.300 -0.040 0.000 0.992 250 D CA 1.905 55.928 54.000 0.039 0.000 0.833 250 D CB -0.272 40.584 40.800 0.094 0.000 0.954 250 D HN 0.091 nan 8.370 nan 0.000 0.455 251 I N -0.484 120.011 120.570 -0.125 0.000 2.252 251 I HA -0.163 4.007 4.170 0.000 0.000 0.245 251 I C 2.007 177.958 176.117 -0.278 0.000 1.102 251 I CA 0.524 61.697 61.300 -0.211 0.000 1.385 251 I CB -0.382 37.455 38.000 -0.272 0.000 1.064 251 I HN 0.085 nan 8.210 nan 0.000 0.414 252 F N 1.801 121.394 119.950 -0.595 0.000 2.126 252 F HA -0.258 4.269 4.527 0.000 0.000 0.299 252 F C 2.525 178.165 175.800 -0.266 0.000 1.096 252 F CA 2.028 59.659 58.000 -0.615 0.000 1.255 252 F CB -0.533 37.880 39.000 -0.979 0.000 0.997 252 F HN -0.069 nan 8.300 nan 0.000 0.479 253 T N -0.851 113.654 114.554 -0.082 0.000 2.770 253 T HA -0.127 4.223 4.350 0.000 0.000 0.263 253 T C 1.888 176.537 174.700 -0.085 0.000 1.039 253 T CA 1.959 64.047 62.100 -0.019 0.000 1.142 253 T CB -0.477 68.517 68.868 0.210 0.000 0.868 253 T HN 0.271 nan 8.240 nan 0.000 0.435 254 T N 1.343 115.854 114.554 -0.072 0.000 2.812 254 T HA -0.009 4.341 4.350 0.000 0.000 0.264 254 T C 2.226 176.853 174.700 -0.122 0.000 1.042 254 T CA 1.274 63.332 62.100 -0.071 0.000 1.140 254 T CB -0.139 68.699 68.868 -0.051 0.000 0.870 254 T HN 0.258 nan 8.240 nan 0.000 0.445 255 S N -0.184 115.409 115.700 -0.178 0.000 2.514 255 S HA 0.181 4.651 4.470 0.000 0.000 0.223 255 S C 2.070 176.528 174.600 -0.237 0.000 1.046 255 S CA -0.073 58.015 58.200 -0.186 0.000 0.914 255 S CB 0.269 63.360 63.200 -0.181 0.000 0.807 255 S HN 0.208 nan 8.310 nan 0.000 0.497 256 V N 1.384 121.077 119.914 -0.368 0.000 2.326 256 V HA -0.024 4.096 4.120 0.000 0.000 0.238 256 V C 2.257 178.069 176.094 -0.471 0.000 1.038 256 V CA 0.912 62.944 62.300 -0.447 0.000 1.032 256 V CB -0.907 30.542 31.823 -0.623 0.000 0.675 256 V HN 0.259 nan 8.190 nan 0.000 0.467 257 V N 0.849 120.346 119.914 -0.695 0.000 2.233 257 V HA -0.304 3.816 4.120 0.000 0.000 0.256 257 V C 0.180 176.157 176.094 -0.196 0.000 1.069 257 V CA 3.178 65.209 62.300 -0.448 0.000 1.054 257 V CB -2.285 29.354 31.823 -0.306 0.000 0.664 257 V HN 0.465 nan 8.190 nan 0.000 0.453 258 P HA -0.224 nan 4.420 nan 0.000 0.214 258 P C 1.912 179.198 177.300 -0.023 0.000 1.172 258 P CA 1.692 64.751 63.100 -0.068 0.000 0.925 258 P CB -0.195 31.464 31.700 -0.068 0.000 0.793 259 L N -1.155 120.047 121.223 -0.034 0.000 1.990 259 L HA -0.213 4.127 4.340 0.000 0.000 0.213 259 L C 2.384 179.331 176.870 0.128 0.000 1.072 259 L CA 1.882 56.751 54.840 0.049 0.000 0.755 259 L CB -1.387 40.650 42.059 -0.036 0.000 0.889 259 L HN -0.103 nan 8.230 nan 0.000 0.432 260 L N -1.112 120.116 121.223 0.008 0.000 1.989 260 L HA -0.313 4.027 4.340 0.000 0.000 0.211 260 L C 2.691 179.628 176.870 0.111 0.000 1.071 260 L CA 1.788 56.656 54.840 0.047 0.000 0.749 260 L CB -0.621 41.419 42.059 -0.031 0.000 0.890 260 L HN 0.424 nan 8.230 nan 0.000 0.431 261 Q N -0.509 119.322 119.800 0.052 0.000 2.112 261 Q HA -0.305 4.035 4.340 0.000 0.000 0.206 261 Q C 2.207 178.237 176.000 0.050 0.000 0.987 261 Q CA 1.785 57.616 55.803 0.046 0.000 0.858 261 Q CB -0.217 28.530 28.738 0.016 0.000 0.905 261 Q HN 0.591 nan 8.270 nan 0.000 0.420 262 Q N -0.779 119.061 119.800 0.067 0.000 2.291 262 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 262 Q C 0.664 176.526 176.000 -0.231 0.000 0.976 262 Q CA 0.864 56.629 55.803 -0.063 0.000 0.875 262 Q CB 0.141 28.839 28.738 -0.066 0.000 0.927 262 Q HN 0.358 nan 8.270 nan 0.000 0.450 263 F N -0.481 119.460 119.950 -0.016 0.000 2.668 263 F HA 0.336 4.863 4.527 0.000 0.000 0.301 263 F C 1.080 176.878 175.800 -0.003 0.000 1.106 263 F CA 0.217 58.211 58.000 -0.010 0.000 1.289 263 F CB 0.633 39.627 39.000 -0.012 0.000 1.006 263 F HN 0.014 nan 8.300 nan 0.000 0.535 264 G N 0.000 108.870 108.800 0.116 0.000 5.446 264 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 264 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 264 G CA 0.000 45.150 45.100 0.083 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925