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 2rdq_1_A DATA FIRST_RESID 2 DATA SEQUENCE TNVTGDYTDC TPLLGDRAAL DSFYEEHGYL FLRNVLDRDL VKTVAEQMRE DATA SEQUENCE GLVALGAADP HATLEELTID SFESVDEVAM HDYVKYDAFW NNPSTIKVFE DATA SEQUENCE QVFGEPVFVF LSTTIRYYPS QAGSEEPSFH YLTPFHQDGF YIGPNQDFRT DATA SEQUENCE FWIPLIRTTR ESGGVALADG SHRRGKRDHV LNESFRRFGH PVRGIPPTEV DATA SEQUENCE SEDEHLLHSP MEPGDILLFH AHMCHKSIPN LSKDPRLMRM SMDTRVQPAK DATA SEQUENCE SHRGFNAMTP WTESA 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.683 174.700 -0.028 0.000 1.109 2 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 2 T CB 0.000 68.841 68.868 -0.044 0.000 0.612 3 N N 1.142 119.823 118.700 -0.032 0.000 2.457 3 N HA 0.097 4.857 4.740 0.032 0.000 0.180 3 N C 0.478 175.987 175.510 -0.002 0.000 1.050 3 N CA 0.243 53.289 53.050 -0.007 0.000 0.906 3 N CB 0.267 38.758 38.487 0.007 0.000 0.968 3 N HN 0.381 nan 8.380 nan 0.000 0.445 4 V N 1.676 121.573 119.914 -0.029 0.000 2.493 4 V HA -0.046 4.094 4.120 0.032 0.000 0.292 4 V C 1.307 177.389 176.094 -0.021 0.000 1.016 4 V CA 0.762 63.044 62.300 -0.029 0.000 1.097 4 V CB 0.783 32.579 31.823 -0.045 0.000 0.947 4 V HN 0.397 nan 8.190 nan 0.000 0.479 5 T N 0.967 115.517 114.554 -0.006 0.000 3.040 5 T HA 0.494 4.864 4.350 0.032 0.000 0.250 5 T C 0.623 175.299 174.700 -0.041 0.000 1.058 5 T CA 0.364 62.457 62.100 -0.010 0.000 0.988 5 T CB 0.561 69.445 68.868 0.026 0.000 0.993 5 T HN 1.007 nan 8.240 nan 0.000 0.519 6 G N -0.038 108.727 108.800 -0.057 0.000 2.495 6 G HA2 0.478 4.458 3.960 0.032 0.000 0.294 6 G HA3 0.478 4.458 3.960 0.032 0.000 0.294 6 G C -2.295 172.516 174.900 -0.148 0.000 1.397 6 G CA -0.815 44.237 45.100 -0.080 0.000 0.790 6 G HN 0.037 nan 8.290 nan 0.000 0.486 7 D N -0.239 120.075 120.400 -0.143 0.000 2.283 7 D HA 0.405 5.065 4.640 0.032 0.000 0.248 7 D C -0.184 176.032 176.300 -0.141 0.000 1.072 7 D CA 0.166 54.024 54.000 -0.237 0.000 0.929 7 D CB 0.741 41.464 40.800 -0.129 0.000 1.182 7 D HN 0.181 nan 8.370 nan 0.000 0.433 8 Y N 0.366 120.560 120.300 -0.177 0.000 2.702 8 Y HA 0.017 4.587 4.550 0.034 0.000 0.336 8 Y C 1.482 177.498 175.900 0.193 0.000 1.235 8 Y CA 0.028 58.078 58.100 -0.084 0.000 1.492 8 Y CB -0.377 37.868 38.460 -0.359 0.000 1.308 8 Y HN -0.000 nan 8.280 nan 0.000 0.589 9 T N 3.355 118.228 114.554 0.532 0.000 2.870 9 T HA -0.024 4.345 4.350 0.032 0.000 0.300 9 T C -0.111 174.791 174.700 0.337 0.000 0.989 9 T CA -0.517 61.791 62.100 0.348 0.000 1.139 9 T CB 0.016 69.055 68.868 0.286 0.000 0.920 9 T HN 0.441 nan 8.240 nan 0.000 0.537 10 D N 2.152 122.687 120.400 0.225 0.000 2.349 10 D HA 0.033 4.692 4.640 0.032 0.000 0.266 10 D C 0.434 176.640 176.300 -0.157 0.000 1.293 10 D CA -0.524 53.504 54.000 0.046 0.000 0.926 10 D CB 0.131 40.931 40.800 -0.000 0.000 1.090 10 D HN 0.525 nan 8.370 nan 0.000 0.502 11 C N 2.713 121.858 119.300 -0.259 0.000 2.697 11 C HA 0.019 4.498 4.460 0.032 0.000 0.267 11 C C 2.308 177.144 174.990 -0.257 0.000 1.278 11 C CA -0.064 58.721 59.018 -0.387 0.000 1.708 11 C CB -0.997 26.441 27.740 -0.503 0.000 1.860 11 C HN 0.682 nan 8.230 nan 0.000 0.589 12 T N 2.659 117.074 114.554 -0.232 0.000 2.685 12 T HA -0.159 4.211 4.350 0.032 0.000 0.268 12 T C -0.415 174.212 174.700 -0.122 0.000 1.034 12 T CA 1.836 63.833 62.100 -0.173 0.000 1.149 12 T CB -1.414 67.345 68.868 -0.181 0.000 0.860 12 T HN 0.421 nan 8.240 nan 0.000 0.449 13 P HA 0.049 nan 4.420 nan 0.000 0.226 13 P C 1.058 178.317 177.300 -0.069 0.000 1.146 13 P CA 0.778 63.832 63.100 -0.077 0.000 0.773 13 P CB -0.282 31.378 31.700 -0.067 0.000 0.772 14 L N -2.285 118.882 121.223 -0.093 0.000 2.529 14 L HA 0.053 4.412 4.340 0.032 0.000 0.223 14 L C 2.135 178.977 176.870 -0.047 0.000 1.113 14 L CA 0.128 54.927 54.840 -0.068 0.000 0.861 14 L CB -0.597 41.404 42.059 -0.097 0.000 1.012 14 L HN -0.039 nan 8.230 nan 0.000 0.461 15 L N 0.481 121.672 121.223 -0.053 0.000 2.043 15 L HA -0.190 4.170 4.340 0.032 0.000 0.212 15 L C 2.115 178.976 176.870 -0.015 0.000 1.075 15 L CA 1.615 56.434 54.840 -0.034 0.000 0.752 15 L CB -0.652 41.386 42.059 -0.035 0.000 0.891 15 L HN 0.387 nan 8.230 nan 0.000 0.432 16 G N -1.895 106.897 108.800 -0.013 0.000 3.314 16 G HA2 -0.061 3.918 3.960 0.032 0.000 0.238 16 G HA3 -0.061 3.918 3.960 0.032 0.000 0.238 16 G C -0.188 174.714 174.900 0.002 0.000 1.184 16 G CA -0.092 45.006 45.100 -0.004 0.000 0.806 16 G HN 0.152 nan 8.290 nan 0.000 0.536 17 D N -0.038 120.364 120.400 0.002 0.000 2.375 17 D HA 0.226 4.886 4.640 0.032 0.000 0.259 17 D C 1.480 177.791 176.300 0.017 0.000 1.235 17 D CA -0.726 53.280 54.000 0.010 0.000 0.924 17 D CB 1.261 42.067 40.800 0.010 0.000 1.143 17 D HN -0.037 nan 8.370 nan 0.000 0.529 18 R N 3.408 123.921 120.500 0.021 0.000 2.094 18 R HA -0.122 4.237 4.340 0.032 0.000 0.239 18 R C 1.677 178.000 176.300 0.038 0.000 1.137 18 R CA 2.442 58.559 56.100 0.027 0.000 0.943 18 R CB -0.763 29.555 30.300 0.030 0.000 0.850 18 R HN 0.370 nan 8.270 nan 0.000 0.433 19 A N 0.088 122.932 122.820 0.039 0.000 1.908 19 A HA -0.048 4.291 4.320 0.032 0.000 0.218 19 A C 2.411 180.032 177.584 0.061 0.000 1.181 19 A CA 2.081 54.147 52.037 0.048 0.000 0.627 19 A CB -1.123 17.901 19.000 0.040 0.000 0.818 19 A HN 0.544 nan 8.150 nan 0.000 0.445 20 A N -0.826 122.028 122.820 0.057 0.000 1.897 20 A HA 0.056 4.395 4.320 0.032 0.000 0.215 20 A C 2.135 179.779 177.584 0.101 0.000 1.181 20 A CA 1.564 53.646 52.037 0.075 0.000 0.620 20 A CB -0.591 18.440 19.000 0.053 0.000 0.821 20 A HN 0.576 nan 8.150 nan 0.000 0.443 21 L N 0.094 121.356 121.223 0.065 0.000 2.017 21 L HA -0.181 4.178 4.340 0.032 0.000 0.208 21 L C 1.713 178.660 176.870 0.128 0.000 1.073 21 L CA 2.479 57.355 54.840 0.060 0.000 0.745 21 L CB -0.531 41.531 42.059 0.006 0.000 0.894 21 L HN 0.322 nan 8.230 nan 0.000 0.432 22 D N -1.395 119.069 120.400 0.107 0.000 2.144 22 D HA -0.173 4.487 4.640 0.032 0.000 0.199 22 D C 2.388 178.798 176.300 0.183 0.000 0.984 22 D CA 1.362 55.450 54.000 0.146 0.000 0.834 22 D CB -0.153 40.708 40.800 0.101 0.000 0.955 22 D HN 0.370 nan 8.370 nan 0.000 0.465 23 S N -0.713 115.074 115.700 0.146 0.000 2.356 23 S HA -0.173 4.317 4.470 0.032 0.000 0.223 23 S C 1.879 176.566 174.600 0.144 0.000 1.032 23 S CA 0.734 59.006 58.200 0.119 0.000 1.005 23 S CB -0.487 62.772 63.200 0.098 0.000 0.867 23 S HN 0.267 nan 8.310 nan 0.000 0.449 24 F N 0.797 120.794 119.950 0.079 0.000 2.102 24 F HA -0.102 4.457 4.527 0.053 0.000 0.298 24 F C 2.113 177.968 175.800 0.091 0.000 1.105 24 F CA 1.969 60.036 58.000 0.111 0.000 1.239 24 F CB -0.691 38.326 39.000 0.028 0.000 0.991 24 F HN 0.390 nan 8.300 nan 0.000 0.474 25 Y N 1.350 121.782 120.300 0.220 0.000 2.165 25 Y HA -0.236 4.332 4.550 0.030 0.000 0.286 25 Y C 2.243 178.154 175.900 0.019 0.000 1.155 25 Y CA 2.254 60.402 58.100 0.080 0.000 1.164 25 Y CB -0.674 37.808 38.460 0.036 0.000 0.978 25 Y HN 0.225 nan 8.280 nan 0.000 0.513 26 E N -0.382 119.817 120.200 -0.002 0.000 2.077 26 E HA -0.193 4.176 4.350 0.032 0.000 0.193 26 E C 2.136 178.695 176.600 -0.068 0.000 0.989 26 E CA 1.299 57.673 56.400 -0.043 0.000 0.800 26 E CB -0.052 29.662 29.700 0.024 0.000 0.746 26 E HN 0.461 nan 8.360 nan 0.000 0.452 27 E N -0.137 119.955 120.200 -0.181 0.000 2.072 27 E HA -0.114 4.255 4.350 0.032 0.000 0.190 27 E C 1.947 178.299 176.600 -0.413 0.000 0.982 27 E CA 1.056 57.243 56.400 -0.355 0.000 0.803 27 E CB 0.035 29.416 29.700 -0.532 0.000 0.755 27 E HN 0.461 nan 8.360 nan 0.000 0.453 28 H N -1.545 117.318 119.070 -0.344 0.000 2.604 28 H HA 0.174 4.752 4.556 0.037 0.000 0.273 28 H C 1.256 176.365 175.328 -0.365 0.000 0.971 28 H CA 0.957 56.799 56.048 -0.343 0.000 1.249 28 H CB 1.190 30.471 29.762 -0.802 0.000 1.449 28 H HN 0.322 nan 8.280 nan 0.000 0.512 29 G N 0.779 109.136 108.800 -0.737 0.000 2.157 29 G HA2 -0.259 3.721 3.960 0.032 0.000 0.248 29 G HA3 -0.259 3.721 3.960 0.032 0.000 0.248 29 G C -0.093 174.651 174.900 -0.260 0.000 0.979 29 G CA 0.627 44.955 45.100 -1.287 0.000 0.650 29 G HN 0.596 nan 8.290 nan 0.000 0.529 30 Y N -1.950 118.346 120.300 -0.006 0.000 2.625 30 Y HA 0.816 5.372 4.550 0.009 0.000 0.338 30 Y C -0.940 175.191 175.900 0.385 0.000 1.123 30 Y CA -2.053 56.187 58.100 0.233 0.000 1.046 30 Y CB 1.170 39.701 38.460 0.118 0.000 1.299 30 Y HN 0.189 nan 8.280 nan 0.000 0.464 31 L N 2.930 124.312 121.223 0.264 0.000 2.408 31 L HA 0.495 4.855 4.340 0.032 0.000 0.268 31 L C -1.619 175.408 176.870 0.261 0.000 0.986 31 L CA -0.800 54.089 54.840 0.081 0.000 0.820 31 L CB 2.439 44.481 42.059 -0.029 0.000 1.303 31 L HN 0.703 nan 8.230 nan 0.000 0.411 32 F N 4.619 124.599 119.950 0.050 0.000 2.402 32 F HA 0.654 5.262 4.527 0.134 0.000 0.355 32 F C -1.349 174.458 175.800 0.012 0.000 1.123 32 F CA -1.028 57.001 58.000 0.048 0.000 1.021 32 F CB 0.846 39.914 39.000 0.113 0.000 1.160 32 F HN 0.172 nan 8.300 nan 0.000 0.451 33 L N 7.126 128.260 121.223 -0.149 0.000 2.356 33 L HA 0.587 4.946 4.340 0.032 0.000 0.277 33 L C -0.336 176.361 176.870 -0.287 0.000 0.996 33 L CA -0.817 53.881 54.840 -0.237 0.000 0.822 33 L CB 2.011 44.045 42.059 -0.041 0.000 1.256 33 L HN 0.525 nan 8.230 nan 0.000 0.413 34 R N 1.997 122.281 120.500 -0.359 0.000 2.407 34 R HA 0.281 4.640 4.340 0.032 0.000 0.303 34 R C 0.206 176.452 176.300 -0.090 0.000 0.981 34 R CA -0.800 55.149 56.100 -0.252 0.000 0.905 34 R CB 0.825 30.938 30.300 -0.312 0.000 1.099 34 R HN 0.616 nan 8.270 nan 0.000 0.459 35 N N 0.907 119.600 118.700 -0.013 0.000 2.735 35 N HA -0.160 4.600 4.740 0.032 0.000 0.248 35 N C 0.344 175.860 175.510 0.010 0.000 1.083 35 N CA 0.950 54.008 53.050 0.013 0.000 0.703 35 N CB -0.528 37.959 38.487 0.000 0.000 1.005 35 N HN 0.489 nan 8.380 nan 0.000 0.550 36 V N -3.456 116.473 119.914 0.026 0.000 3.307 36 V HA 0.322 4.461 4.120 0.032 0.000 0.253 36 V C 1.195 177.304 176.094 0.024 0.000 1.149 36 V CA 0.442 62.754 62.300 0.020 0.000 1.112 36 V CB -0.086 31.754 31.823 0.028 0.000 0.777 36 V HN 0.212 nan 8.190 nan 0.000 0.464 37 L N 1.086 122.347 121.223 0.064 0.000 2.375 37 L HA 0.508 4.868 4.340 0.032 0.000 0.268 37 L C 0.035 176.938 176.870 0.055 0.000 1.058 37 L CA -0.570 54.307 54.840 0.062 0.000 0.803 37 L CB 0.811 42.984 42.059 0.191 0.000 1.212 37 L HN 0.047 nan 8.230 nan 0.000 0.451 38 D N 0.904 121.320 120.400 0.026 0.000 2.346 38 D HA 0.032 4.692 4.640 0.032 0.000 0.260 38 D C 1.037 177.387 176.300 0.083 0.000 1.252 38 D CA 0.210 54.227 54.000 0.028 0.000 0.895 38 D CB 0.890 41.680 40.800 -0.017 0.000 1.097 38 D HN 0.372 nan 8.370 nan 0.000 0.489 39 R N 2.527 123.062 120.500 0.059 0.000 2.120 39 R HA -0.111 4.249 4.340 0.032 0.000 0.234 39 R C 1.127 177.455 176.300 0.047 0.000 1.123 39 R CA 1.091 57.225 56.100 0.057 0.000 0.975 39 R CB 0.210 30.534 30.300 0.040 0.000 0.866 39 R HN 0.483 nan 8.270 nan 0.000 0.446 40 D N 0.575 120.998 120.400 0.037 0.000 2.144 40 D HA -0.117 4.542 4.640 0.032 0.000 0.200 40 D C 1.929 178.254 176.300 0.042 0.000 0.978 40 D CA 0.970 54.986 54.000 0.026 0.000 0.833 40 D CB -0.051 40.757 40.800 0.014 0.000 0.961 40 D HN 0.202 nan 8.370 nan 0.000 0.470 41 L N 0.426 121.698 121.223 0.083 0.000 2.056 41 L HA -0.128 4.231 4.340 0.032 0.000 0.207 41 L C 2.541 179.518 176.870 0.179 0.000 1.078 41 L CA 0.606 55.542 54.840 0.160 0.000 0.749 41 L CB -0.371 41.808 42.059 0.200 0.000 0.901 41 L HN -0.059 nan 8.230 nan 0.000 0.433 42 V N 0.186 120.194 119.914 0.155 0.000 2.343 42 V HA -0.317 3.823 4.120 0.032 0.000 0.247 42 V C 2.550 178.576 176.094 -0.114 0.000 1.051 42 V CA 1.981 64.229 62.300 -0.085 0.000 1.036 42 V CB -0.553 31.252 31.823 -0.031 0.000 0.654 42 V HN 0.440 nan 8.190 nan 0.000 0.451 43 K N 0.477 120.853 120.400 -0.040 0.000 2.097 43 K HA -0.220 4.119 4.320 0.032 0.000 0.206 43 K C 2.270 178.836 176.600 -0.057 0.000 1.049 43 K CA 2.018 58.278 56.287 -0.044 0.000 0.933 43 K CB -0.351 32.139 32.500 -0.017 0.000 0.717 43 K HN 0.709 nan 8.250 nan 0.000 0.442 44 T N -1.711 112.818 114.554 -0.042 0.000 2.788 44 T HA -0.106 4.263 4.350 0.032 0.000 0.268 44 T C 1.924 176.574 174.700 -0.083 0.000 1.044 44 T CA 1.450 63.523 62.100 -0.045 0.000 1.139 44 T CB -0.577 68.279 68.868 -0.019 0.000 0.867 44 T HN 0.010 nan 8.240 nan 0.000 0.454 45 V N 2.322 122.153 119.914 -0.140 0.000 2.358 45 V HA -0.027 4.113 4.120 0.032 0.000 0.246 45 V C 3.302 179.285 176.094 -0.185 0.000 1.047 45 V CA 1.462 63.635 62.300 -0.211 0.000 1.035 45 V CB -1.524 30.049 31.823 -0.416 0.000 0.658 45 V HN 0.687 nan 8.190 nan 0.000 0.452 46 A N -0.090 122.627 122.820 -0.171 0.000 1.908 46 A HA -0.278 4.062 4.320 0.032 0.000 0.218 46 A C 2.164 179.686 177.584 -0.105 0.000 1.181 46 A CA 2.101 54.059 52.037 -0.133 0.000 0.627 46 A CB -0.494 18.444 19.000 -0.103 0.000 0.818 46 A HN 0.639 nan 8.150 nan 0.000 0.445 47 E N -0.656 119.493 120.200 -0.086 0.000 2.208 47 E HA -0.174 4.195 4.350 0.032 0.000 0.193 47 E C 2.229 178.787 176.600 -0.070 0.000 0.988 47 E CA 1.010 57.368 56.400 -0.069 0.000 0.828 47 E CB -0.127 29.544 29.700 -0.049 0.000 0.763 47 E HN 0.752 nan 8.360 nan 0.000 0.478 48 Q N 0.296 120.054 119.800 -0.071 0.000 2.079 48 Q HA -0.129 4.230 4.340 0.032 0.000 0.200 48 Q C 2.176 178.128 176.000 -0.080 0.000 0.974 48 Q CA 1.273 57.051 55.803 -0.041 0.000 0.840 48 Q CB -0.106 28.604 28.738 -0.046 0.000 0.898 48 Q HN 0.292 nan 8.270 nan 0.000 0.430 49 M N 0.456 119.978 119.600 -0.129 0.000 2.086 49 M HA -0.226 4.273 4.480 0.032 0.000 0.261 49 M C 2.284 178.446 176.300 -0.230 0.000 1.067 49 M CA 1.493 56.679 55.300 -0.190 0.000 1.116 49 M CB -0.034 32.464 32.600 -0.170 0.000 1.348 49 M HN 0.025 nan 8.290 nan 0.000 0.407 50 R N -0.091 120.309 120.500 -0.168 0.000 2.083 50 R HA -0.242 4.118 4.340 0.032 0.000 0.237 50 R C 2.003 178.180 176.300 -0.205 0.000 1.137 50 R CA 2.234 58.239 56.100 -0.159 0.000 0.951 50 R CB -0.302 29.935 30.300 -0.105 0.000 0.851 50 R HN 0.380 nan 8.270 nan 0.000 0.434 51 E N -0.539 119.546 120.200 -0.191 0.000 2.150 51 E HA -0.069 4.300 4.350 0.032 0.000 0.193 51 E C 1.721 178.023 176.600 -0.496 0.000 0.985 51 E CA 1.453 57.723 56.400 -0.216 0.000 0.814 51 E CB -0.468 29.187 29.700 -0.074 0.000 0.752 51 E HN 0.492 nan 8.360 nan 0.000 0.466 52 G N 0.670 109.026 108.800 -0.740 0.000 2.446 52 G HA2 -0.255 3.725 3.960 0.032 0.000 0.217 52 G HA3 -0.255 3.725 3.960 0.032 0.000 0.217 52 G C 1.542 176.004 174.900 -0.731 0.000 1.168 52 G CA 1.002 45.329 45.100 -1.287 0.000 0.771 52 G HN 0.313 nan 8.290 nan 0.000 0.551 53 L N 0.184 121.115 121.223 -0.486 0.000 2.141 53 L HA -0.058 4.301 4.340 0.032 0.000 0.209 53 L C 2.971 179.690 176.870 -0.252 0.000 1.094 53 L CA 0.227 54.863 54.840 -0.340 0.000 0.763 53 L CB -0.409 41.495 42.059 -0.258 0.000 0.908 53 L HN 0.091 nan 8.230 nan 0.000 0.437 54 V N 0.184 119.949 119.914 -0.249 0.000 2.295 54 V HA -0.292 3.848 4.120 0.032 0.000 0.246 54 V C 2.733 178.720 176.094 -0.179 0.000 1.049 54 V CA 1.935 64.122 62.300 -0.187 0.000 1.024 54 V CB -0.798 30.921 31.823 -0.173 0.000 0.648 54 V HN 0.487 nan 8.190 nan 0.000 0.447 55 A N -0.882 121.792 122.820 -0.244 0.000 1.929 55 A HA -0.011 4.328 4.320 0.032 0.000 0.216 55 A C 2.059 179.559 177.584 -0.140 0.000 1.176 55 A CA 1.629 53.564 52.037 -0.171 0.000 0.628 55 A CB -0.222 18.679 19.000 -0.165 0.000 0.816 55 A HN 0.536 nan 8.150 nan 0.000 0.444 56 L N -2.798 118.303 121.223 -0.203 0.000 2.749 56 L HA 0.280 4.640 4.340 0.032 0.000 0.242 56 L C 1.897 178.696 176.870 -0.117 0.000 1.103 56 L CA 0.551 55.308 54.840 -0.139 0.000 0.906 56 L CB 0.426 42.390 42.059 -0.157 0.000 1.228 56 L HN 0.369 nan 8.230 nan 0.000 0.517 57 G N -0.981 107.737 108.800 -0.137 0.000 3.519 57 G HA2 0.386 4.366 3.960 0.032 0.000 0.269 57 G HA3 0.386 4.366 3.960 0.032 0.000 0.269 57 G C 0.972 175.837 174.900 -0.059 0.000 1.028 57 G CA 0.450 45.496 45.100 -0.090 0.000 0.809 57 G HN 0.198 nan 8.290 nan 0.000 0.521 58 A N -1.162 121.618 122.820 -0.066 0.000 2.832 58 A HA 0.055 4.395 4.320 0.032 0.000 0.280 58 A C 1.240 178.796 177.584 -0.046 0.000 1.464 58 A CA 1.050 53.058 52.037 -0.048 0.000 0.804 58 A CB -1.872 17.113 19.000 -0.026 0.000 1.020 58 A HN 1.964 nan 8.150 nan 0.000 0.563 59 A N 0.073 122.853 122.820 -0.067 0.000 2.445 59 A HA 0.445 4.784 4.320 0.032 0.000 0.242 59 A C 0.484 178.027 177.584 -0.068 0.000 1.075 59 A CA 0.560 52.561 52.037 -0.061 0.000 0.777 59 A CB 0.106 19.056 19.000 -0.083 0.000 1.013 59 A HN 0.999 nan 8.150 nan 0.000 0.493 60 D N 2.411 122.783 120.400 -0.047 0.000 2.451 60 D HA 0.074 4.733 4.640 0.032 0.000 0.254 60 D C -1.201 175.032 176.300 -0.111 0.000 1.204 60 D CA -1.370 52.602 54.000 -0.047 0.000 0.896 60 D CB 0.810 41.609 40.800 -0.002 0.000 1.136 60 D HN 0.223 nan 8.370 nan 0.000 0.499 61 P HA -0.108 nan 4.420 nan 0.000 0.230 61 P C 0.362 177.378 177.300 -0.474 0.000 1.158 61 P CA 0.980 63.861 63.100 -0.365 0.000 0.769 61 P CB 0.198 31.613 31.700 -0.475 0.000 0.807 62 H N -1.258 117.802 119.070 -0.017 0.000 2.755 62 H HA 0.406 4.981 4.556 0.032 0.000 0.273 62 H C 0.765 176.086 175.328 -0.011 0.000 1.055 62 H CA -0.430 55.610 56.048 -0.013 0.000 1.191 62 H CB 0.273 30.030 29.762 -0.009 0.000 1.536 62 H HN 0.064 nan 8.280 nan 0.000 0.529 63 A N 2.184 125.031 122.820 0.046 0.000 2.440 63 A HA 0.268 4.608 4.320 0.032 0.000 0.251 63 A C 1.133 178.727 177.584 0.016 0.000 1.089 63 A CA -0.112 51.944 52.037 0.031 0.000 0.779 63 A CB 0.054 19.060 19.000 0.011 0.000 1.022 63 A HN 0.345 nan 8.150 nan 0.000 0.492 64 T N 0.812 115.379 114.554 0.020 0.000 2.748 64 T HA 0.273 4.642 4.350 0.032 0.000 0.304 64 T C 1.327 176.028 174.700 0.003 0.000 1.041 64 T CA -0.149 61.957 62.100 0.011 0.000 1.033 64 T CB 0.155 69.032 68.868 0.015 0.000 0.995 64 T HN 0.419 nan 8.240 nan 0.000 0.536 65 L N 0.237 121.459 121.223 -0.002 0.000 2.043 65 L HA -0.116 4.243 4.340 0.032 0.000 0.212 65 L C 2.932 179.807 176.870 0.009 0.000 1.075 65 L CA 1.771 56.608 54.840 -0.005 0.000 0.752 65 L CB -0.552 41.502 42.059 -0.010 0.000 0.891 65 L HN 0.804 nan 8.230 nan 0.000 0.432 66 E N -0.690 119.519 120.200 0.015 0.000 2.481 66 E HA -0.113 4.257 4.350 0.032 0.000 0.195 66 E C 1.637 178.253 176.600 0.026 0.000 1.047 66 E CA 0.210 56.624 56.400 0.024 0.000 0.867 66 E CB 0.225 29.941 29.700 0.026 0.000 0.858 66 E HN 0.522 nan 8.360 nan 0.000 0.513 67 E N 0.312 120.526 120.200 0.022 0.000 2.400 67 E HA 0.004 4.374 4.350 0.032 0.000 0.195 67 E C 0.162 176.777 176.600 0.024 0.000 1.012 67 E CA -0.253 56.162 56.400 0.025 0.000 0.875 67 E CB 0.373 30.087 29.700 0.024 0.000 0.859 67 E HN 0.034 nan 8.360 nan 0.000 0.498 68 L N 1.092 122.327 121.223 0.019 0.000 2.485 68 L HA 0.059 4.418 4.340 0.032 0.000 0.275 68 L C 0.075 176.964 176.870 0.032 0.000 1.207 68 L CA 1.159 56.007 54.840 0.014 0.000 0.855 68 L CB 1.006 43.065 42.059 -0.000 0.000 1.114 68 L HN -0.162 nan 8.230 nan 0.000 0.485 69 T N 4.944 119.517 114.554 0.031 0.000 2.821 69 T HA 0.697 5.066 4.350 0.032 0.000 0.306 69 T C -1.141 173.588 174.700 0.048 0.000 1.313 69 T CA -0.426 61.706 62.100 0.053 0.000 1.012 69 T CB 0.812 69.713 68.868 0.055 0.000 1.298 69 T HN 0.606 nan 8.240 nan 0.000 0.502 70 I N -0.256 120.359 120.570 0.075 0.000 2.969 70 I HA 0.634 4.824 4.170 0.032 0.000 0.307 70 I C 0.043 176.207 176.117 0.079 0.000 1.149 70 I CA -0.983 60.358 61.300 0.069 0.000 1.008 70 I CB 2.148 40.201 38.000 0.088 0.000 1.232 70 I HN 0.389 nan 8.210 nan 0.000 0.435 71 D N 1.535 121.970 120.400 0.059 0.000 2.144 71 D HA -0.039 4.620 4.640 0.032 0.000 0.200 71 D C 0.619 176.965 176.300 0.077 0.000 0.978 71 D CA 1.673 55.707 54.000 0.055 0.000 0.833 71 D CB 0.276 41.097 40.800 0.036 0.000 0.961 71 D HN 0.532 nan 8.370 nan 0.000 0.470 72 S N -1.310 114.445 115.700 0.092 0.000 2.626 72 S HA 0.148 4.638 4.470 0.032 0.000 0.275 72 S C 0.072 174.739 174.600 0.112 0.000 1.175 72 S CA -0.807 57.457 58.200 0.106 0.000 0.982 72 S CB 0.101 63.342 63.200 0.067 0.000 1.093 72 S HN -0.001 nan 8.310 nan 0.000 0.472 73 F N 4.800 124.739 119.950 -0.020 0.000 2.095 73 F HA -0.033 4.514 4.527 0.034 0.000 0.298 73 F C 1.762 177.481 175.800 -0.136 0.000 1.104 73 F CA 2.348 60.273 58.000 -0.124 0.000 1.232 73 F CB -0.110 38.593 39.000 -0.495 0.000 0.987 73 F HN 0.791 nan 8.300 nan 0.000 0.475 74 E N -0.174 119.837 120.200 -0.316 0.000 2.268 74 E HA -0.138 4.231 4.350 0.032 0.000 0.195 74 E C 2.161 178.664 176.600 -0.163 0.000 0.995 74 E CA 1.087 57.305 56.400 -0.304 0.000 0.836 74 E CB -0.362 29.334 29.700 -0.006 0.000 0.763 74 E HN 0.526 nan 8.360 nan 0.000 0.491 75 S N 0.273 115.918 115.700 -0.092 0.000 2.522 75 S HA 0.009 4.499 4.470 0.032 0.000 0.227 75 S C 0.940 175.513 174.600 -0.046 0.000 0.986 75 S CA -0.225 57.954 58.200 -0.035 0.000 0.929 75 S CB -0.038 63.160 63.200 -0.004 0.000 0.769 75 S HN -0.057 nan 8.310 nan 0.000 0.529 76 V N 3.297 123.155 119.914 -0.093 0.000 2.530 76 V HA 0.241 4.380 4.120 0.032 0.000 0.282 76 V C 0.222 176.297 176.094 -0.032 0.000 1.048 76 V CA -0.753 61.508 62.300 -0.064 0.000 0.997 76 V CB 1.063 32.866 31.823 -0.033 0.000 0.987 76 V HN 0.329 nan 8.190 nan 0.000 0.477 77 D N 3.681 124.087 120.400 0.009 0.000 2.346 77 D HA -0.016 4.643 4.640 0.032 0.000 0.267 77 D C 1.081 177.455 176.300 0.124 0.000 1.320 77 D CA 0.342 54.388 54.000 0.076 0.000 0.951 77 D CB 0.810 41.654 40.800 0.072 0.000 1.079 77 D HN 0.759 nan 8.370 nan 0.000 0.509 78 E N 2.440 122.764 120.200 0.207 0.000 2.106 78 E HA -0.128 4.241 4.350 0.032 0.000 0.192 78 E C 1.733 178.535 176.600 0.337 0.000 0.984 78 E CA 0.592 57.161 56.400 0.282 0.000 0.806 78 E CB 0.365 30.286 29.700 0.367 0.000 0.750 78 E HN 0.374 nan 8.360 nan 0.000 0.458 79 V N 1.164 121.299 119.914 0.368 0.000 2.287 79 V HA -0.294 3.845 4.120 0.032 0.000 0.248 79 V C 2.415 178.676 176.094 0.279 0.000 1.053 79 V CA 1.922 64.437 62.300 0.357 0.000 1.027 79 V CB -0.751 31.225 31.823 0.254 0.000 0.646 79 V HN 0.440 nan 8.190 nan 0.000 0.447 80 A N -0.837 122.109 122.820 0.210 0.000 1.930 80 A HA -0.176 4.163 4.320 0.032 0.000 0.217 80 A C 2.203 179.933 177.584 0.244 0.000 1.175 80 A CA 1.690 53.841 52.037 0.190 0.000 0.627 80 A CB -0.440 18.654 19.000 0.157 0.000 0.815 80 A HN 0.404 nan 8.150 nan 0.000 0.443 81 M N -0.560 119.149 119.600 0.182 0.000 2.202 81 M HA -0.139 4.360 4.480 0.032 0.000 0.262 81 M C 1.762 178.131 176.300 0.115 0.000 1.063 81 M CA 1.284 56.640 55.300 0.093 0.000 1.097 81 M CB -1.422 31.113 32.600 -0.108 0.000 1.382 81 M HN 0.537 nan 8.290 nan 0.000 0.413 82 H N -0.118 119.023 119.070 0.117 0.000 2.491 82 H HA -0.099 4.477 4.556 0.033 0.000 0.290 82 H C 1.174 176.536 175.328 0.057 0.000 1.050 82 H CA 1.052 57.191 56.048 0.153 0.000 1.309 82 H CB 0.154 30.051 29.762 0.225 0.000 1.392 82 H HN 0.393 nan 8.280 nan 0.000 0.554 83 D N -0.085 120.387 120.400 0.121 0.000 2.234 83 D HA -0.101 4.558 4.640 0.032 0.000 0.205 83 D C 1.648 177.843 176.300 -0.176 0.000 0.962 83 D CA 0.741 54.706 54.000 -0.059 0.000 0.855 83 D CB -0.182 40.543 40.800 -0.125 0.000 0.951 83 D HN 0.411 nan 8.370 nan 0.000 0.500 84 Y N 0.761 121.013 120.300 -0.080 0.000 2.269 84 Y HA -0.001 4.568 4.550 0.031 0.000 0.294 84 Y C 1.177 176.991 175.900 -0.145 0.000 1.120 84 Y CA 0.342 58.375 58.100 -0.111 0.000 1.159 84 Y CB 0.107 38.493 38.460 -0.124 0.000 1.024 84 Y HN -0.286 nan 8.280 nan 0.000 0.532 85 V N 3.152 123.062 119.914 -0.006 0.000 2.389 85 V HA 0.073 4.212 4.120 0.032 0.000 0.264 85 V C -0.049 175.903 176.094 -0.235 0.000 1.049 85 V CA -0.737 61.511 62.300 -0.088 0.000 0.932 85 V CB 0.604 32.396 31.823 -0.052 0.000 1.011 85 V HN 0.085 nan 8.190 nan 0.000 0.475 86 K N 5.837 126.103 120.400 -0.222 0.000 2.518 86 K HA 0.153 4.492 4.320 0.032 0.000 0.244 86 K C 0.707 177.147 176.600 -0.266 0.000 1.232 86 K CA -0.111 56.003 56.287 -0.287 0.000 1.189 86 K CB -0.242 32.157 32.500 -0.168 0.000 1.737 86 K HN 0.829 nan 8.250 nan 0.000 0.333 87 Y N -0.870 119.352 120.300 -0.129 0.000 2.263 87 Y HA -0.067 4.502 4.550 0.031 0.000 0.292 87 Y C 1.275 177.084 175.900 -0.153 0.000 1.130 87 Y CA 0.552 58.490 58.100 -0.271 0.000 1.179 87 Y CB -0.410 37.921 38.460 -0.215 0.000 0.998 87 Y HN 0.134 nan 8.280 nan 0.000 0.532 88 D N 1.251 121.732 120.400 0.134 0.000 2.117 88 D HA -0.173 4.486 4.640 0.032 0.000 0.197 88 D C 2.326 178.708 176.300 0.136 0.000 0.987 88 D CA 1.763 55.925 54.000 0.270 0.000 0.829 88 D CB -0.427 40.470 40.800 0.161 0.000 0.961 88 D HN 0.511 nan 8.370 nan 0.000 0.460 89 A N 0.324 123.157 122.820 0.021 0.000 1.972 89 A HA -0.157 4.182 4.320 0.032 0.000 0.219 89 A C 2.048 179.634 177.584 0.003 0.000 1.169 89 A CA 0.866 52.904 52.037 0.001 0.000 0.635 89 A CB -0.828 18.153 19.000 -0.032 0.000 0.810 89 A HN 0.247 nan 8.150 nan 0.000 0.446 90 F N -0.908 118.950 119.950 -0.155 0.000 2.098 90 F HA -0.115 4.416 4.527 0.008 0.000 0.294 90 F C 2.040 177.785 175.800 -0.092 0.000 1.107 90 F CA 1.633 59.505 58.000 -0.214 0.000 1.234 90 F CB -0.491 38.258 39.000 -0.419 0.000 1.002 90 F HN 0.388 nan 8.300 nan 0.000 0.472 91 W N 0.521 121.915 121.300 0.156 0.000 2.374 91 W HA -0.158 4.505 4.660 0.005 0.000 0.288 91 W C 1.589 178.070 176.519 -0.064 0.000 1.218 91 W CA 0.952 58.355 57.345 0.096 0.000 1.245 91 W CB -0.605 29.019 29.460 0.273 0.000 1.126 91 W HN 0.030 nan 8.180 nan 0.000 0.545 92 N N -0.171 118.623 118.700 0.157 0.000 2.280 92 N HA -0.051 4.708 4.740 0.032 0.000 0.192 92 N C 0.250 175.726 175.510 -0.057 0.000 1.109 92 N CA -0.117 52.962 53.050 0.050 0.000 0.855 92 N CB -0.154 38.369 38.487 0.060 0.000 0.974 92 N HN -0.041 nan 8.380 nan 0.000 0.482 93 N N 1.782 120.393 118.700 -0.148 0.000 2.412 93 N HA -0.014 4.745 4.740 0.032 0.000 0.258 93 N C -1.686 173.712 175.510 -0.186 0.000 1.236 93 N CA -1.074 51.864 53.050 -0.186 0.000 0.882 93 N CB 1.079 39.393 38.487 -0.288 0.000 1.066 93 N HN -0.047 nan 8.380 nan 0.000 0.465 94 P HA -0.187 nan 4.420 nan 0.000 0.217 94 P C 1.326 178.539 177.300 -0.146 0.000 1.151 94 P CA 1.663 64.695 63.100 -0.112 0.000 0.849 94 P CB 0.089 31.741 31.700 -0.079 0.000 0.787 95 S N -2.525 113.070 115.700 -0.174 0.000 2.406 95 S HA -0.098 4.391 4.470 0.032 0.000 0.228 95 S C 1.833 176.275 174.600 -0.262 0.000 1.020 95 S CA 1.671 59.764 58.200 -0.179 0.000 0.965 95 S CB -1.718 61.390 63.200 -0.153 0.000 0.798 95 S HN 0.116 nan 8.310 nan 0.000 0.488 96 T N 3.086 117.406 114.554 -0.389 0.000 2.770 96 T HA 0.155 4.524 4.350 0.032 0.000 0.263 96 T C 1.752 176.020 174.700 -0.721 0.000 1.039 96 T CA 1.031 62.776 62.100 -0.592 0.000 1.142 96 T CB -0.305 68.125 68.868 -0.730 0.000 0.868 96 T HN 0.253 nan 8.240 nan 0.000 0.435 97 I N 1.489 121.799 120.570 -0.434 0.000 2.264 97 I HA -0.132 4.057 4.170 0.032 0.000 0.248 97 I C 2.334 178.370 176.117 -0.135 0.000 1.111 97 I CA 1.342 62.509 61.300 -0.221 0.000 1.382 97 I CB -0.909 37.050 38.000 -0.067 0.000 1.060 97 I HN 0.153 nan 8.210 nan 0.000 0.418 98 K N 0.751 121.067 120.400 -0.140 0.000 2.063 98 K HA -0.112 4.227 4.320 0.032 0.000 0.208 98 K C 2.242 178.816 176.600 -0.043 0.000 1.048 98 K CA 0.945 57.191 56.287 -0.069 0.000 0.928 98 K CB -0.962 31.496 32.500 -0.070 0.000 0.713 98 K HN 0.222 nan 8.250 nan 0.000 0.442 99 V N 1.021 120.866 119.914 -0.116 0.000 2.358 99 V HA -0.213 3.927 4.120 0.032 0.000 0.246 99 V C 2.208 178.380 176.094 0.131 0.000 1.047 99 V CA 1.502 63.784 62.300 -0.030 0.000 1.035 99 V CB -0.611 31.170 31.823 -0.070 0.000 0.658 99 V HN 0.021 nan 8.190 nan 0.000 0.452 100 F N 0.938 120.905 119.950 0.029 0.000 2.126 100 F HA -0.161 4.378 4.527 0.020 0.000 0.299 100 F C 2.495 178.415 175.800 0.199 0.000 1.096 100 F CA 1.352 59.380 58.000 0.045 0.000 1.255 100 F CB -1.098 37.805 39.000 -0.162 0.000 0.997 100 F HN 0.274 nan 8.300 nan 0.000 0.479 101 E N -0.405 119.966 120.200 0.284 0.000 2.106 101 E HA -0.255 4.114 4.350 0.032 0.000 0.192 101 E C 2.172 178.883 176.600 0.184 0.000 0.984 101 E CA 1.010 57.536 56.400 0.210 0.000 0.806 101 E CB -0.316 29.451 29.700 0.112 0.000 0.750 101 E HN 0.494 nan 8.360 nan 0.000 0.458 102 Q N 0.599 120.485 119.800 0.142 0.000 2.096 102 Q HA -0.169 4.190 4.340 0.032 0.000 0.204 102 Q C 2.185 178.242 176.000 0.095 0.000 0.982 102 Q CA 1.321 57.182 55.803 0.097 0.000 0.850 102 Q CB 0.185 28.962 28.738 0.066 0.000 0.901 102 Q HN 0.125 nan 8.270 nan 0.000 0.422 103 V N -0.195 119.805 119.914 0.143 0.000 2.270 103 V HA -0.210 3.929 4.120 0.032 0.000 0.245 103 V C 1.765 177.800 176.094 -0.098 0.000 1.043 103 V CA 1.727 64.034 62.300 0.012 0.000 1.014 103 V CB -0.515 31.349 31.823 0.068 0.000 0.645 103 V HN 0.346 nan 8.190 nan 0.000 0.447 104 F N 0.577 120.561 119.950 0.057 0.000 2.456 104 F HA 0.294 4.840 4.527 0.033 0.000 0.298 104 F C 2.021 177.838 175.800 0.027 0.000 1.104 104 F CA 1.012 59.028 58.000 0.026 0.000 1.435 104 F CB -0.474 38.551 39.000 0.041 0.000 1.078 104 F HN 0.312 nan 8.300 nan 0.000 0.546 105 G N 0.871 109.788 108.800 0.194 0.000 2.153 105 G HA2 -0.285 3.695 3.960 0.032 0.000 0.252 105 G HA3 -0.285 3.695 3.960 0.032 0.000 0.252 105 G C -0.031 174.943 174.900 0.123 0.000 0.994 105 G CA 0.550 45.725 45.100 0.125 0.000 0.698 105 G HN 0.513 nan 8.290 nan 0.000 0.521 106 E N -1.700 118.590 120.200 0.151 0.000 2.416 106 E HA 0.584 4.954 4.350 0.032 0.000 0.280 106 E C -3.272 173.374 176.600 0.077 0.000 1.055 106 E CA -2.359 54.101 56.400 0.100 0.000 0.825 106 E CB 0.737 30.493 29.700 0.093 0.000 1.312 106 E HN 0.030 nan 8.360 nan 0.000 0.452 107 P HA 0.032 nan 4.420 nan 0.000 0.266 107 P C -0.532 176.747 177.300 -0.034 0.000 1.193 107 P CA -0.189 62.922 63.100 0.019 0.000 0.770 107 P CB 0.530 32.243 31.700 0.022 0.000 0.836 108 V N -0.171 119.711 119.914 -0.053 0.000 3.046 108 V HA 0.701 4.840 4.120 0.032 0.000 0.316 108 V C -1.090 174.984 176.094 -0.034 0.000 1.104 108 V CA -1.015 61.186 62.300 -0.166 0.000 1.006 108 V CB 2.069 33.711 31.823 -0.301 0.000 1.058 108 V HN 0.342 nan 8.190 nan 0.000 0.440 109 F N 2.133 121.959 119.950 -0.207 0.000 2.467 109 F HA 0.796 5.344 4.527 0.035 0.000 0.336 109 F C -0.494 175.231 175.800 -0.125 0.000 1.123 109 F CA -0.726 57.200 58.000 -0.122 0.000 0.964 109 F CB 1.867 40.808 39.000 -0.097 0.000 1.136 109 F HN 0.514 nan 8.300 nan 0.000 0.447 110 V N 6.836 126.301 119.914 -0.748 0.000 2.432 110 V HA 0.196 4.335 4.120 0.032 0.000 0.275 110 V C 0.006 175.741 176.094 -0.599 0.000 1.043 110 V CA -0.703 61.260 62.300 -0.561 0.000 0.925 110 V CB 0.573 32.185 31.823 -0.351 0.000 0.985 110 V HN 0.538 nan 8.190 nan 0.000 0.466 111 F N 3.955 123.633 119.950 -0.453 0.000 2.628 111 F HA 0.079 4.629 4.527 0.040 0.000 0.362 111 F C 1.354 177.056 175.800 -0.163 0.000 1.148 111 F CA -0.200 57.675 58.000 -0.208 0.000 1.352 111 F CB 0.202 39.112 39.000 -0.150 0.000 1.081 111 F HN 0.344 nan 8.300 nan 0.000 0.605 112 L N 1.369 122.634 121.223 0.070 0.000 2.554 112 L HA 0.021 4.381 4.340 0.032 0.000 0.226 112 L C 0.673 177.669 176.870 0.209 0.000 1.137 112 L CA 0.275 55.186 54.840 0.118 0.000 0.863 112 L CB -0.699 41.403 42.059 0.072 0.000 0.985 112 L HN 0.531 nan 8.230 nan 0.000 0.451 113 S N -1.080 114.744 115.700 0.208 0.000 2.462 113 S HA 0.590 5.080 4.470 0.032 0.000 0.294 113 S C -0.121 174.585 174.600 0.176 0.000 1.144 113 S CA -0.553 57.792 58.200 0.242 0.000 1.088 113 S CB 2.073 65.411 63.200 0.231 0.000 1.009 113 S HN -0.036 nan 8.310 nan 0.000 0.484 114 T N 2.247 116.834 114.554 0.055 0.000 2.893 114 T HA 0.552 4.921 4.350 0.032 0.000 0.293 114 T C -0.663 173.983 174.700 -0.090 0.000 1.027 114 T CA -0.534 61.484 62.100 -0.136 0.000 0.988 114 T CB 1.871 70.373 68.868 -0.611 0.000 1.043 114 T HN 0.667 nan 8.240 nan 0.000 0.461 115 T N 3.565 118.103 114.554 -0.026 0.000 2.795 115 T HA 0.638 5.008 4.350 0.032 0.000 0.282 115 T C 0.191 174.795 174.700 -0.159 0.000 0.980 115 T CA -0.579 61.481 62.100 -0.067 0.000 1.012 115 T CB 0.135 69.081 68.868 0.129 0.000 0.936 115 T HN 0.566 nan 8.240 nan 0.000 0.457 116 I N 0.744 121.169 120.570 -0.243 0.000 2.493 116 I HA 0.779 4.968 4.170 0.032 0.000 0.298 116 I C -0.443 175.579 176.117 -0.159 0.000 0.998 116 I CA -1.135 60.050 61.300 -0.192 0.000 1.137 116 I CB 1.582 39.459 38.000 -0.206 0.000 1.310 116 I HN 0.363 nan 8.210 nan 0.000 0.445 117 R N 5.036 125.385 120.500 -0.251 0.000 2.538 117 R HA 0.489 4.848 4.340 0.032 0.000 0.292 117 R C -1.913 174.057 176.300 -0.549 0.000 1.008 117 R CA -0.809 54.890 56.100 -0.669 0.000 0.896 117 R CB 2.070 31.900 30.300 -0.784 0.000 1.187 117 R HN 0.823 nan 8.270 nan 0.000 0.440 118 Y N 0.281 120.277 120.300 -0.507 0.000 2.541 118 Y HA 0.435 5.003 4.550 0.030 0.000 0.350 118 Y C -1.580 174.366 175.900 0.076 0.000 1.075 118 Y CA -1.339 56.663 58.100 -0.162 0.000 1.302 118 Y CB 0.444 38.892 38.460 -0.021 0.000 1.094 118 Y HN 0.346 nan 8.280 nan 0.000 0.579 119 Y N 3.959 124.314 120.300 0.091 0.000 2.328 119 Y HA 0.571 5.141 4.550 0.034 0.000 0.337 119 Y C -2.510 173.482 175.900 0.154 0.000 0.966 119 Y CA -3.790 54.366 58.100 0.093 0.000 1.136 119 Y CB 1.721 40.214 38.460 0.056 0.000 1.170 119 Y HN 0.353 nan 8.280 nan 0.000 0.470 120 P HA 0.087 nan 4.420 nan 0.000 0.276 120 P C 0.033 177.465 177.300 0.220 0.000 1.244 120 P CA -0.397 62.843 63.100 0.233 0.000 0.801 120 P CB 1.449 33.266 31.700 0.195 0.000 1.006 121 S N 0.869 116.669 115.700 0.167 0.000 2.560 121 S HA 0.007 4.497 4.470 0.032 0.000 0.284 121 S C 0.578 175.259 174.600 0.134 0.000 1.327 121 S CA 0.039 58.332 58.200 0.156 0.000 1.055 121 S CB -0.407 62.861 63.200 0.113 0.000 0.868 121 S HN 0.364 nan 8.310 nan 0.000 0.506 122 Q N 2.397 122.293 119.800 0.160 0.000 2.141 122 Q HA 0.320 4.680 4.340 0.032 0.000 0.248 122 Q C 0.077 176.123 176.000 0.076 0.000 0.834 122 Q CA -0.444 55.393 55.803 0.057 0.000 1.096 122 Q CB 0.835 29.480 28.738 -0.155 0.000 1.189 122 Q HN 0.809 nan 8.270 nan 0.000 0.471 123 A N 0.268 123.146 122.820 0.098 0.000 2.546 123 A HA 0.370 4.710 4.320 0.032 0.000 0.243 123 A C 1.372 178.980 177.584 0.039 0.000 1.063 123 A CA 1.225 53.306 52.037 0.072 0.000 0.757 123 A CB -0.306 18.731 19.000 0.062 0.000 0.991 123 A HN 0.651 nan 8.150 nan 0.000 0.503 124 G N 1.230 110.048 108.800 0.030 0.000 2.241 124 G HA2 -0.222 3.757 3.960 0.032 0.000 0.244 124 G HA3 -0.222 3.757 3.960 0.032 0.000 0.244 124 G C 0.781 175.679 174.900 -0.003 0.000 0.998 124 G CA 0.679 45.787 45.100 0.013 0.000 0.621 124 G HN 1.892 nan 8.290 nan 0.000 0.519 125 S N 0.762 116.451 115.700 -0.018 0.000 2.488 125 S HA 0.395 4.884 4.470 0.032 0.000 0.278 125 S C 1.409 175.979 174.600 -0.051 0.000 1.259 125 S CA 0.703 58.873 58.200 -0.049 0.000 1.061 125 S CB 0.748 63.887 63.200 -0.100 0.000 0.910 125 S HN 0.429 nan 8.310 nan 0.000 0.491 126 E N 3.366 123.541 120.200 -0.042 0.000 2.208 126 E HA -0.031 4.338 4.350 0.032 0.000 0.193 126 E C 0.097 176.667 176.600 -0.051 0.000 0.988 126 E CA 0.754 57.133 56.400 -0.035 0.000 0.828 126 E CB 0.175 29.860 29.700 -0.025 0.000 0.763 126 E HN 0.731 nan 8.360 nan 0.000 0.478 127 E N 1.513 121.670 120.200 -0.072 0.000 3.568 127 E HA 0.161 4.530 4.350 0.032 0.000 0.213 127 E C -2.458 174.053 176.600 -0.149 0.000 1.197 127 E CA -1.488 54.859 56.400 -0.087 0.000 1.126 127 E CB 1.085 30.748 29.700 -0.062 0.000 1.285 127 E HN 0.108 nan 8.360 nan 0.000 0.418 128 P HA 0.064 nan 4.420 nan 0.000 0.272 128 P C -0.296 176.699 177.300 -0.508 0.000 1.223 128 P CA -0.366 62.442 63.100 -0.487 0.000 0.784 128 P CB 1.102 32.338 31.700 -0.772 0.000 0.923 129 S N 1.677 117.029 115.700 -0.581 0.000 2.835 129 S HA 0.298 4.787 4.470 0.032 0.000 0.286 129 S C -0.138 173.971 174.600 -0.819 0.000 1.194 129 S CA -0.271 57.696 58.200 -0.388 0.000 1.031 129 S CB -0.892 62.269 63.200 -0.064 0.000 1.216 129 S HN 0.290 nan 8.310 nan 0.000 0.502 130 F N 1.771 121.381 119.950 -0.568 0.000 2.654 130 F HA 0.173 4.720 4.527 0.034 0.000 0.303 130 F C 2.026 177.318 175.800 -0.847 0.000 1.099 130 F CA -0.808 56.692 58.000 -0.834 0.000 1.270 130 F CB -0.273 38.415 39.000 -0.520 0.000 1.024 130 F HN 0.638 nan 8.300 nan 0.000 0.548 131 H N -1.005 117.812 119.070 -0.422 0.000 2.491 131 H HA -0.178 4.398 4.556 0.034 0.000 0.290 131 H C 1.538 176.811 175.328 -0.090 0.000 1.050 131 H CA 1.713 57.572 56.048 -0.314 0.000 1.309 131 H CB -0.998 28.661 29.762 -0.171 0.000 1.392 131 H HN 0.456 nan 8.280 nan 0.000 0.554 132 Y N 0.850 120.923 120.300 -0.378 0.000 2.546 132 Y HA 0.351 4.919 4.550 0.030 0.000 0.287 132 Y C 1.007 176.819 175.900 -0.147 0.000 1.158 132 Y CA -0.910 57.086 58.100 -0.174 0.000 1.307 132 Y CB -0.648 37.681 38.460 -0.218 0.000 1.036 132 Y HN -0.044 nan 8.280 nan 0.000 0.532 133 L N 1.374 122.484 121.223 -0.188 0.000 2.475 133 L HA 0.195 4.555 4.340 0.032 0.000 0.250 133 L C 0.901 177.857 176.870 0.144 0.000 1.224 133 L CA -0.221 54.580 54.840 -0.065 0.000 0.821 133 L CB 0.430 42.380 42.059 -0.182 0.000 1.141 133 L HN 0.279 nan 8.230 nan 0.000 0.494 134 T N -1.030 113.553 114.554 0.049 0.000 2.845 134 T HA 0.460 4.830 4.350 0.032 0.000 0.288 134 T C -2.318 172.178 174.700 -0.340 0.000 0.980 134 T CA -1.707 60.328 62.100 -0.108 0.000 1.071 134 T CB 1.454 70.318 68.868 -0.006 0.000 0.941 134 T HN 0.325 nan 8.240 nan 0.000 0.487 135 P HA 0.324 nan 4.420 nan 0.000 0.289 135 P C -0.288 176.819 177.300 -0.322 0.000 1.299 135 P CA -0.895 61.642 63.100 -0.937 0.000 0.766 135 P CB 0.420 31.365 31.700 -1.258 0.000 1.226 136 F N 1.213 121.009 119.950 -0.258 0.000 2.608 136 F HA 0.088 4.633 4.527 0.030 0.000 0.380 136 F C 1.523 177.208 175.800 -0.192 0.000 1.083 136 F CA 1.555 59.417 58.000 -0.230 0.000 1.266 136 F CB -0.401 38.458 39.000 -0.234 0.000 1.076 136 F HN 0.380 nan 8.300 nan 0.000 0.574 137 H N 1.401 120.416 119.070 -0.092 0.000 2.948 137 H HA 0.455 5.030 4.556 0.032 0.000 0.315 137 H C -1.824 173.593 175.328 0.149 0.000 1.360 137 H CA -1.247 54.821 56.048 0.034 0.000 1.125 137 H CB 1.051 30.977 29.762 0.273 0.000 1.844 137 H HN 0.550 nan 8.280 nan 0.000 0.529 138 Q N 0.245 120.366 119.800 0.535 0.000 2.333 138 Q HA 0.204 4.563 4.340 0.032 0.000 0.267 138 Q C -0.408 176.050 176.000 0.765 0.000 1.012 138 Q CA -0.796 55.325 55.803 0.530 0.000 0.824 138 Q CB 2.296 31.332 28.738 0.497 0.000 1.290 138 Q HN 0.519 nan 8.270 nan 0.000 0.449 139 D N 1.706 122.628 120.400 0.869 0.000 2.178 139 D HA -0.102 4.557 4.640 0.032 0.000 0.201 139 D C 1.701 178.499 176.300 0.830 0.000 0.980 139 D CA 1.337 55.877 54.000 0.901 0.000 0.842 139 D CB -0.015 41.285 40.800 0.832 0.000 0.948 139 D HN 0.839 nan 8.370 nan 0.000 0.472 140 G N -0.492 108.781 108.800 0.788 0.000 2.559 140 G HA2 -0.238 3.741 3.960 0.032 0.000 0.216 140 G HA3 -0.238 3.741 3.960 0.032 0.000 0.216 140 G C 1.319 176.492 174.900 0.455 0.000 1.126 140 G CA -0.075 45.448 45.100 0.704 0.000 0.778 140 G HN 0.243 nan 8.290 nan 0.000 0.543 141 F N 0.280 120.330 119.950 0.167 0.000 2.234 141 F HA 0.044 4.589 4.527 0.031 0.000 0.299 141 F C 2.048 177.686 175.800 -0.270 0.000 1.087 141 F CA 1.055 58.915 58.000 -0.233 0.000 1.340 141 F CB 0.150 38.660 39.000 -0.817 0.000 1.031 141 F HN 0.232 nan 8.300 nan 0.000 0.500 142 Y N -0.550 119.871 120.300 0.202 0.000 2.479 142 Y HA 0.297 4.865 4.550 0.031 0.000 0.283 142 Y C 0.555 176.531 175.900 0.128 0.000 1.109 142 Y CA -0.040 58.130 58.100 0.117 0.000 1.239 142 Y CB 0.296 38.898 38.460 0.236 0.000 1.108 142 Y HN -0.252 nan 8.280 nan 0.000 0.548 143 I N 0.090 120.869 120.570 0.349 0.000 2.404 143 I HA 0.625 4.814 4.170 0.032 0.000 0.293 143 I C 0.435 176.737 176.117 0.307 0.000 0.992 143 I CA -0.306 61.139 61.300 0.242 0.000 1.149 143 I CB 1.707 39.691 38.000 -0.027 0.000 1.315 143 I HN 0.149 nan 8.210 nan 0.000 0.446 144 G N 5.748 114.697 108.800 0.248 0.000 2.435 144 G HA2 0.265 4.244 3.960 0.032 0.000 0.296 144 G HA3 0.265 4.244 3.960 0.032 0.000 0.296 144 G C -2.648 172.393 174.900 0.235 0.000 1.240 144 G CA -0.289 44.982 45.100 0.285 0.000 0.872 144 G HN 0.311 nan 8.290 nan 0.000 0.480 145 P HA 0.020 nan 4.420 nan 0.000 0.220 145 P C 0.397 177.826 177.300 0.214 0.000 1.152 145 P CA 0.468 63.671 63.100 0.171 0.000 0.812 145 P CB -0.301 31.443 31.700 0.074 0.000 0.792 146 N N 1.225 120.086 118.700 0.268 0.000 2.441 146 N HA -0.059 4.700 4.740 0.032 0.000 0.251 146 N C 0.312 176.019 175.510 0.329 0.000 1.242 146 N CA 0.374 53.579 53.050 0.259 0.000 0.898 146 N CB 0.480 39.131 38.487 0.273 0.000 1.100 146 N HN 0.080 nan 8.380 nan 0.000 0.443 147 Q N 0.178 120.076 119.800 0.164 0.000 2.135 147 Q HA 0.051 4.411 4.340 0.032 0.000 0.231 147 Q C -0.360 175.445 176.000 -0.325 0.000 0.817 147 Q CA -0.119 55.654 55.803 -0.050 0.000 1.073 147 Q CB 0.265 28.989 28.738 -0.025 0.000 1.176 147 Q HN 0.798 nan 8.270 nan 0.000 0.478 148 D N -0.615 119.725 120.400 -0.099 0.000 2.395 148 D HA -0.005 4.654 4.640 0.032 0.000 0.213 148 D C 0.620 176.948 176.300 0.047 0.000 1.110 148 D CA -0.461 53.498 54.000 -0.068 0.000 0.835 148 D CB -0.440 40.404 40.800 0.074 0.000 0.965 148 D HN 0.076 nan 8.370 nan 0.000 0.505 149 F N 1.280 121.301 119.950 0.119 0.000 2.440 149 F HA 0.565 5.109 4.527 0.028 0.000 0.323 149 F C 0.325 176.170 175.800 0.075 0.000 1.192 149 F CA -0.986 57.093 58.000 0.132 0.000 1.252 149 F CB 0.579 39.642 39.000 0.105 0.000 1.214 149 F HN -0.348 nan 8.300 nan 0.000 0.578 150 R N 0.454 121.146 120.500 0.319 0.000 2.744 150 R HA 0.445 4.804 4.340 0.032 0.000 0.279 150 R C -1.093 175.244 176.300 0.061 0.000 0.977 150 R CA -1.078 55.067 56.100 0.075 0.000 0.906 150 R CB 2.111 32.386 30.300 -0.043 0.000 1.197 150 R HN 0.716 nan 8.270 nan 0.000 0.463 151 T N 2.322 116.694 114.554 -0.304 0.000 2.856 151 T HA 0.366 4.735 4.350 0.032 0.000 0.292 151 T C -0.642 173.695 174.700 -0.605 0.000 0.980 151 T CA 0.120 61.929 62.100 -0.486 0.000 1.091 151 T CB 0.241 68.587 68.868 -0.870 0.000 0.936 151 T HN 0.221 nan 8.240 nan 0.000 0.503 152 F N 2.081 121.815 119.950 -0.360 0.000 2.449 152 F HA 0.472 5.005 4.527 0.009 0.000 0.342 152 F C -0.418 175.427 175.800 0.074 0.000 1.127 152 F CA -1.006 56.916 58.000 -0.131 0.000 0.975 152 F CB 1.370 40.276 39.000 -0.157 0.000 1.146 152 F HN 0.589 nan 8.300 nan 0.000 0.444 153 W N 7.853 129.246 121.300 0.155 0.000 2.538 153 W HA 0.722 5.374 4.660 -0.014 0.000 0.322 153 W C -1.424 175.273 176.519 0.297 0.000 1.028 153 W CA -1.014 56.470 57.345 0.230 0.000 1.228 153 W CB 1.255 30.856 29.460 0.235 0.000 1.356 153 W HN 0.391 nan 8.180 nan 0.000 0.452 154 I N 5.414 126.041 120.570 0.094 0.000 2.608 154 I HA 0.692 4.881 4.170 0.032 0.000 0.295 154 I C -2.549 173.382 176.117 -0.309 0.000 1.049 154 I CA -2.987 58.382 61.300 0.115 0.000 1.063 154 I CB 2.392 40.523 38.000 0.219 0.000 1.248 154 I HN 0.159 nan 8.210 nan 0.000 0.424 155 P HA 0.262 nan 4.420 nan 0.000 0.281 155 P C 0.049 177.298 177.300 -0.085 0.000 1.252 155 P CA -0.367 62.701 63.100 -0.055 0.000 0.778 155 P CB 2.080 33.914 31.700 0.224 0.000 0.895 156 L N 3.035 124.170 121.223 -0.145 0.000 2.249 156 L HA 0.171 4.530 4.340 0.032 0.000 0.207 156 L C 1.395 178.221 176.870 -0.073 0.000 1.090 156 L CA 0.705 55.454 54.840 -0.152 0.000 0.802 156 L CB -0.205 41.734 42.059 -0.200 0.000 0.947 156 L HN 0.410 nan 8.230 nan 0.000 0.453 157 I N -2.762 117.791 120.570 -0.028 0.000 3.108 157 I HA 0.397 4.586 4.170 0.032 0.000 0.312 157 I C 0.114 176.266 176.117 0.059 0.000 1.095 157 I CA -1.230 60.078 61.300 0.013 0.000 1.000 157 I CB 1.615 39.622 38.000 0.013 0.000 1.229 157 I HN 0.016 nan 8.210 nan 0.000 0.454 158 R N 1.459 122.003 120.500 0.072 0.000 2.698 158 R HA 0.296 4.655 4.340 0.032 0.000 0.266 158 R C -0.396 175.977 176.300 0.122 0.000 1.026 158 R CA 0.057 56.219 56.100 0.103 0.000 1.102 158 R CB -0.013 30.338 30.300 0.084 0.000 0.978 158 R HN 0.825 nan 8.270 nan 0.000 0.436 159 T N -0.663 113.985 114.554 0.156 0.000 2.945 159 T HA 0.488 4.857 4.350 0.032 0.000 0.286 159 T C 0.226 174.990 174.700 0.107 0.000 1.025 159 T CA -0.494 61.706 62.100 0.167 0.000 1.039 159 T CB 1.821 70.845 68.868 0.260 0.000 1.068 159 T HN 0.802 nan 8.240 nan 0.000 0.497 160 T N -1.106 113.510 114.554 0.104 0.000 2.910 160 T HA 0.478 4.848 4.350 0.032 0.000 0.287 160 T C 1.154 175.909 174.700 0.090 0.000 1.050 160 T CA -1.247 60.890 62.100 0.060 0.000 1.011 160 T CB 1.643 70.543 68.868 0.053 0.000 1.195 160 T HN 0.579 nan 8.240 nan 0.000 0.540 161 R N 0.178 120.700 120.500 0.036 0.000 2.127 161 R HA -0.084 4.276 4.340 0.032 0.000 0.238 161 R C 1.733 178.093 176.300 0.100 0.000 1.134 161 R CA 1.626 57.774 56.100 0.079 0.000 0.975 161 R CB -0.246 30.055 30.300 0.002 0.000 0.865 161 R HN 0.678 nan 8.270 nan 0.000 0.447 162 E N -0.109 120.126 120.200 0.058 0.000 2.250 162 E HA -0.062 4.308 4.350 0.032 0.000 0.192 162 E C 1.913 178.538 176.600 0.042 0.000 0.986 162 E CA 1.136 57.556 56.400 0.033 0.000 0.849 162 E CB 0.103 29.820 29.700 0.029 0.000 0.797 162 E HN 0.263 nan 8.360 nan 0.000 0.482 163 S N -0.686 115.061 115.700 0.078 0.000 2.461 163 S HA 0.210 4.700 4.470 0.032 0.000 0.228 163 S C 1.315 175.972 174.600 0.096 0.000 1.005 163 S CA 0.497 58.755 58.200 0.096 0.000 0.942 163 S CB -0.183 63.087 63.200 0.116 0.000 0.776 163 S HN 0.335 nan 8.310 nan 0.000 0.514 164 G N 0.021 108.874 108.800 0.088 0.000 2.466 164 G HA2 0.396 4.375 3.960 0.032 0.000 0.218 164 G HA3 0.396 4.375 3.960 0.032 0.000 0.218 164 G C 0.269 175.198 174.900 0.048 0.000 1.237 164 G CA -0.323 44.745 45.100 -0.054 0.000 0.954 164 G HN 1.905 nan 8.290 nan 0.000 0.580 165 G N -2.587 106.213 108.800 0.001 0.000 2.233 165 G HA2 0.492 4.471 3.960 0.032 0.000 0.162 165 G HA3 0.492 4.471 3.960 0.032 0.000 0.162 165 G C -0.606 174.193 174.900 -0.168 0.000 1.327 165 G CA 0.966 46.126 45.100 0.100 0.000 1.187 165 G HN 2.227 nan 8.290 nan 0.000 0.479 166 V N 1.116 120.747 119.914 -0.471 0.000 2.495 166 V HA 0.803 4.942 4.120 0.032 0.000 0.298 166 V C 0.383 176.298 176.094 -0.298 0.000 1.031 166 V CA 0.394 62.452 62.300 -0.403 0.000 0.871 166 V CB 0.955 32.421 31.823 -0.595 0.000 0.988 166 V HN 2.162 nan 8.190 nan 0.000 0.432 167 A N 7.484 130.150 122.820 -0.258 0.000 2.290 167 A HA 0.814 5.154 4.320 0.032 0.000 0.310 167 A C -0.767 176.738 177.584 -0.132 0.000 1.202 167 A CA -0.561 51.372 52.037 -0.172 0.000 0.837 167 A CB 0.555 19.430 19.000 -0.209 0.000 1.139 167 A HN 0.874 nan 8.150 nan 0.000 0.509 168 L N 2.072 123.232 121.223 -0.104 0.000 2.322 168 L HA 0.598 4.957 4.340 0.032 0.000 0.281 168 L C 0.532 177.379 176.870 -0.038 0.000 1.014 168 L CA -0.661 54.084 54.840 -0.158 0.000 0.815 168 L CB 1.900 43.751 42.059 -0.346 0.000 1.247 168 L HN 0.765 nan 8.230 nan 0.000 0.421 169 A N 1.927 124.752 122.820 0.009 0.000 2.415 169 A HA 0.161 4.501 4.320 0.032 0.000 0.309 169 A C -0.153 177.433 177.584 0.005 0.000 1.356 169 A CA -0.437 51.599 52.037 -0.002 0.000 0.998 169 A CB -0.141 18.803 19.000 -0.094 0.000 1.145 169 A HN 0.703 nan 8.150 nan 0.000 0.545 170 D N 2.711 123.143 120.400 0.054 0.000 2.520 170 D HA 0.265 4.924 4.640 0.032 0.000 0.243 170 D C 1.450 177.820 176.300 0.117 0.000 1.160 170 D CA 1.994 56.089 54.000 0.158 0.000 0.877 170 D CB 0.279 41.232 40.800 0.254 0.000 1.150 170 D HN 1.135 nan 8.370 nan 0.000 0.494 171 G N 2.956 111.849 108.800 0.156 0.000 2.153 171 G HA2 -0.307 3.672 3.960 0.032 0.000 0.252 171 G HA3 -0.307 3.672 3.960 0.032 0.000 0.252 171 G C 0.832 175.794 174.900 0.104 0.000 0.994 171 G CA 0.889 46.070 45.100 0.136 0.000 0.698 171 G HN 0.785 nan 8.290 nan 0.000 0.521 172 S N 0.315 116.084 115.700 0.114 0.000 2.631 172 S HA 0.118 4.608 4.470 0.032 0.000 0.217 172 S C 1.446 176.077 174.600 0.053 0.000 0.958 172 S CA 0.746 58.951 58.200 0.009 0.000 0.920 172 S CB -0.330 62.838 63.200 -0.053 0.000 0.776 172 S HN 0.992 nan 8.310 nan 0.000 0.517 173 H N 0.389 119.391 119.070 -0.114 0.000 2.505 173 H HA 0.436 5.016 4.556 0.039 0.000 0.289 173 H C 0.872 176.082 175.328 -0.197 0.000 1.052 173 H CA -0.505 55.463 56.048 -0.134 0.000 1.156 173 H CB -0.341 29.223 29.762 -0.330 0.000 1.507 173 H HN 0.375 nan 8.280 nan 0.000 0.548 174 R N 0.987 121.195 120.500 -0.487 0.000 2.472 174 R HA 0.186 4.546 4.340 0.032 0.000 0.279 174 R C 0.802 176.972 176.300 -0.218 0.000 0.953 174 R CA -0.011 55.809 56.100 -0.467 0.000 1.088 174 R CB 0.596 30.570 30.300 -0.542 0.000 1.197 174 R HN 0.324 nan 8.270 nan 0.000 0.536 175 R N -0.745 119.668 120.500 -0.145 0.000 2.690 175 R HA 0.348 4.707 4.340 0.032 0.000 0.419 175 R C 0.204 176.449 176.300 -0.091 0.000 1.090 175 R CA 0.115 56.154 56.100 -0.102 0.000 1.064 175 R CB 0.596 30.834 30.300 -0.104 0.000 1.391 175 R HN 0.084 nan 8.270 nan 0.000 0.586 176 G N 1.939 110.690 108.800 -0.082 0.000 2.645 176 G HA2 -0.315 3.664 3.960 0.032 0.000 0.239 176 G HA3 -0.315 3.664 3.960 0.032 0.000 0.239 176 G C -1.078 173.566 174.900 -0.426 0.000 1.331 176 G CA -0.426 44.526 45.100 -0.247 0.000 0.890 176 G HN 0.323 nan 8.290 nan 0.000 0.572 177 K N 0.729 120.874 120.400 -0.426 0.000 2.350 177 K HA 0.395 4.734 4.320 0.032 0.000 0.279 177 K C 0.880 177.462 176.600 -0.029 0.000 1.027 177 K CA 0.237 56.419 56.287 -0.175 0.000 0.969 177 K CB 0.632 33.121 32.500 -0.018 0.000 0.954 177 K HN 0.516 nan 8.250 nan 0.000 0.474 178 R N 1.276 121.803 120.500 0.045 0.000 2.828 178 R HA 0.207 4.566 4.340 0.032 0.000 0.264 178 R C -0.772 175.563 176.300 0.058 0.000 1.022 178 R CA -1.095 55.006 56.100 0.001 0.000 1.021 178 R CB 0.927 31.173 30.300 -0.089 0.000 1.163 178 R HN 0.552 nan 8.270 nan 0.000 0.494 179 D N 1.614 122.003 120.400 -0.017 0.000 2.458 179 D HA 0.067 4.727 4.640 0.032 0.000 0.243 179 D C -0.505 175.713 176.300 -0.136 0.000 1.146 179 D CA 0.662 54.654 54.000 -0.013 0.000 0.877 179 D CB 0.477 41.259 40.800 -0.030 0.000 1.176 179 D HN 0.281 nan 8.370 nan 0.000 0.461 180 H N -0.004 118.825 119.070 -0.401 0.000 2.539 180 H HA 0.504 5.079 4.556 0.031 0.000 0.332 180 H C -0.446 174.761 175.328 -0.202 0.000 1.031 180 H CA -0.658 55.115 56.048 -0.459 0.000 1.206 180 H CB 1.035 30.156 29.762 -1.068 0.000 1.446 180 H HN -0.037 nan 8.280 nan 0.000 0.496 181 V N 3.971 123.871 119.914 -0.024 0.000 2.769 181 V HA 0.246 4.385 4.120 0.032 0.000 0.312 181 V C 0.291 176.418 176.094 0.055 0.000 1.061 181 V CA -1.140 61.175 62.300 0.025 0.000 0.931 181 V CB 2.140 33.967 31.823 0.008 0.000 1.010 181 V HN 0.609 nan 8.190 nan 0.000 0.433 182 L N 3.784 125.055 121.223 0.081 0.000 2.578 182 L HA 0.118 4.477 4.340 0.032 0.000 0.279 182 L C 0.452 177.383 176.870 0.102 0.000 1.227 182 L CA 0.666 55.568 54.840 0.102 0.000 0.900 182 L CB -0.017 42.101 42.059 0.098 0.000 1.144 182 L HN 0.703 nan 8.230 nan 0.000 0.496 183 N N 2.598 121.383 118.700 0.142 0.000 2.504 183 N HA 0.111 4.870 4.740 0.032 0.000 0.280 183 N C 0.356 175.985 175.510 0.198 0.000 1.052 183 N CA -0.393 52.766 53.050 0.181 0.000 0.887 183 N CB 1.428 40.068 38.487 0.254 0.000 1.323 183 N HN 0.566 nan 8.380 nan 0.000 0.509 184 E N 0.731 121.005 120.200 0.123 0.000 2.333 184 E HA -0.114 4.255 4.350 0.032 0.000 0.198 184 E C 0.944 177.569 176.600 0.042 0.000 1.007 184 E CA 0.918 57.365 56.400 0.079 0.000 0.845 184 E CB 0.291 30.017 29.700 0.043 0.000 0.766 184 E HN 0.684 nan 8.360 nan 0.000 0.507 185 S N -0.383 115.334 115.700 0.028 0.000 2.593 185 S HA 0.052 4.541 4.470 0.032 0.000 0.217 185 S C 0.241 174.611 174.600 -0.383 0.000 0.966 185 S CA -0.211 57.887 58.200 -0.171 0.000 0.914 185 S CB 0.003 63.054 63.200 -0.250 0.000 0.776 185 S HN -0.014 nan 8.310 nan 0.000 0.523 186 F N 1.378 121.364 119.950 0.059 0.000 2.520 186 F HA 0.685 5.231 4.527 0.032 0.000 0.322 186 F C 0.492 176.356 175.800 0.107 0.000 1.103 186 F CA -0.946 57.102 58.000 0.081 0.000 0.926 186 F CB 1.902 40.932 39.000 0.049 0.000 1.154 186 F HN -0.143 nan 8.300 nan 0.000 0.453 187 R N 1.351 122.041 120.500 0.315 0.000 2.740 187 R HA 0.756 5.115 4.340 0.032 0.000 0.273 187 R C -1.528 174.933 176.300 0.269 0.000 0.998 187 R CA -1.386 54.863 56.100 0.249 0.000 0.900 187 R CB 2.761 33.144 30.300 0.137 0.000 1.223 187 R HN 0.448 nan 8.270 nan 0.000 0.466 188 R N 1.294 121.925 120.500 0.218 0.000 2.515 188 R HA 0.325 4.684 4.340 0.032 0.000 0.291 188 R C -1.119 175.292 176.300 0.185 0.000 1.046 188 R CA -0.689 55.484 56.100 0.121 0.000 0.914 188 R CB 0.362 30.746 30.300 0.141 0.000 1.191 188 R HN 0.683 nan 8.270 nan 0.000 0.435 189 F N 3.426 123.511 119.950 0.225 0.000 3.100 189 F HA -0.266 4.280 4.527 0.032 0.000 0.283 189 F C 1.400 177.151 175.800 -0.082 0.000 0.900 189 F CA 1.245 59.324 58.000 0.131 0.000 1.010 189 F CB -1.292 37.823 39.000 0.191 0.000 1.029 189 F HN 0.956 nan 8.300 nan 0.000 0.637 190 G N -1.425 107.393 108.800 0.031 0.000 2.199 190 G HA2 -0.327 3.652 3.960 0.032 0.000 0.254 190 G HA3 -0.327 3.652 3.960 0.032 0.000 0.254 190 G C 0.009 174.802 174.900 -0.178 0.000 0.982 190 G CA 0.325 45.347 45.100 -0.130 0.000 0.632 190 G HN 0.696 nan 8.290 nan 0.000 0.529 191 H N 1.190 120.362 119.070 0.170 0.000 2.525 191 H HA 0.528 5.103 4.556 0.032 0.000 0.340 191 H C -2.204 173.211 175.328 0.146 0.000 1.168 191 H CA -1.824 54.313 56.048 0.147 0.000 1.247 191 H CB 1.283 31.141 29.762 0.161 0.000 1.568 191 H HN 0.126 nan 8.280 nan 0.000 0.536 192 P HA 0.023 nan 4.420 nan 0.000 0.269 192 P C -0.887 176.545 177.300 0.219 0.000 1.215 192 P CA -0.048 63.175 63.100 0.205 0.000 0.780 192 P CB 0.729 32.530 31.700 0.168 0.000 0.898 193 V N 2.899 122.941 119.914 0.214 0.000 2.789 193 V HA 0.434 4.573 4.120 0.032 0.000 0.311 193 V C 0.178 176.382 176.094 0.184 0.000 1.073 193 V CA -0.723 61.703 62.300 0.209 0.000 0.921 193 V CB 2.222 34.176 31.823 0.219 0.000 1.009 193 V HN 0.441 nan 8.190 nan 0.000 0.426 194 R N 1.449 122.065 120.500 0.194 0.000 2.540 194 R HA 0.816 5.176 4.340 0.032 0.000 0.287 194 R C -0.018 176.336 176.300 0.090 0.000 0.980 194 R CA -0.396 55.795 56.100 0.152 0.000 0.966 194 R CB 1.984 32.400 30.300 0.193 0.000 1.106 194 R HN 0.943 nan 8.270 nan 0.000 0.480 195 G N 1.378 110.170 108.800 -0.014 0.000 2.690 195 G HA2 0.435 4.414 3.960 0.032 0.000 0.291 195 G HA3 0.435 4.414 3.960 0.032 0.000 0.291 195 G C -0.788 173.964 174.900 -0.247 0.000 1.403 195 G CA -0.916 44.104 45.100 -0.134 0.000 0.864 195 G HN 0.421 nan 8.290 nan 0.000 0.480 196 I N 2.753 123.085 120.570 -0.397 0.000 2.533 196 I HA 0.173 4.362 4.170 0.032 0.000 0.284 196 I C -1.528 174.493 176.117 -0.159 0.000 1.109 196 I CA -1.225 59.844 61.300 -0.385 0.000 1.412 196 I CB 1.178 38.902 38.000 -0.460 0.000 1.396 196 I HN 0.205 nan 8.210 nan 0.000 0.543 197 P HA 0.151 nan 4.420 nan 0.000 0.274 197 P C -2.153 175.105 177.300 -0.070 0.000 1.246 197 P CA -1.532 61.532 63.100 -0.058 0.000 0.795 197 P CB -0.011 31.658 31.700 -0.051 0.000 1.006 198 P HA -0.110 nan 4.420 nan 0.000 0.225 198 P C 1.159 178.412 177.300 -0.079 0.000 1.148 198 P CA 1.503 64.580 63.100 -0.038 0.000 0.779 198 P CB -0.680 31.025 31.700 0.009 0.000 0.780 199 T N -3.566 110.946 114.554 -0.071 0.000 3.113 199 T HA 0.027 4.396 4.350 0.032 0.000 0.263 199 T C 1.204 175.842 174.700 -0.104 0.000 1.143 199 T CA 0.722 62.777 62.100 -0.075 0.000 1.090 199 T CB -0.337 68.498 68.868 -0.054 0.000 0.922 199 T HN 0.048 nan 8.240 nan 0.000 0.521 200 E N 0.526 120.641 120.200 -0.141 0.000 2.583 200 E HA 0.288 4.658 4.350 0.032 0.000 0.213 200 E C -0.562 175.892 176.600 -0.245 0.000 0.989 200 E CA -0.041 56.257 56.400 -0.171 0.000 0.991 200 E CB 1.440 31.041 29.700 -0.165 0.000 1.040 200 E HN 0.350 nan 8.360 nan 0.000 0.481 201 V N 1.525 121.262 119.914 -0.294 0.000 2.376 201 V HA 0.227 4.366 4.120 0.032 0.000 0.287 201 V C 0.223 176.151 176.094 -0.276 0.000 1.015 201 V CA -0.767 61.297 62.300 -0.394 0.000 0.834 201 V CB 1.655 33.012 31.823 -0.776 0.000 1.001 201 V HN 0.006 nan 8.190 nan 0.000 0.428 202 S N 2.774 118.334 115.700 -0.234 0.000 2.576 202 S HA 0.136 4.625 4.470 0.032 0.000 0.276 202 S C 1.178 175.664 174.600 -0.189 0.000 1.339 202 S CA -0.129 57.961 58.200 -0.184 0.000 1.039 202 S CB 1.036 64.133 63.200 -0.171 0.000 0.902 202 S HN 0.886 nan 8.310 nan 0.000 0.516 203 E N 1.676 121.787 120.200 -0.149 0.000 2.265 203 E HA -0.165 4.204 4.350 0.032 0.000 0.196 203 E C 0.549 176.986 176.600 -0.272 0.000 0.996 203 E CA 1.150 57.468 56.400 -0.136 0.000 0.832 203 E CB 0.050 29.709 29.700 -0.068 0.000 0.756 203 E HN 0.671 nan 8.360 nan 0.000 0.491 204 D N 0.591 120.809 120.400 -0.303 0.000 2.269 204 D HA -0.077 4.582 4.640 0.032 0.000 0.208 204 D C 0.028 175.953 176.300 -0.625 0.000 0.963 204 D CA 0.727 54.454 54.000 -0.456 0.000 0.864 204 D CB 0.026 40.691 40.800 -0.225 0.000 0.936 204 D HN 0.241 nan 8.370 nan 0.000 0.505 205 E N 1.462 121.420 120.200 -0.404 0.000 2.028 205 E HA 0.043 4.412 4.350 0.032 0.000 0.275 205 E C -0.326 176.157 176.600 -0.195 0.000 1.171 205 E CA -0.276 55.971 56.400 -0.256 0.000 1.186 205 E CB 0.077 29.664 29.700 -0.188 0.000 1.256 205 E HN 0.239 nan 8.360 nan 0.000 0.474 206 H N 1.347 120.418 119.070 0.002 0.000 3.094 206 H HA -0.063 4.512 4.556 0.031 0.000 0.320 206 H C 0.190 175.524 175.328 0.010 0.000 1.000 206 H CA 0.018 56.072 56.048 0.008 0.000 1.413 206 H CB 0.414 30.189 29.762 0.022 0.000 1.405 206 H HN 0.266 nan 8.280 nan 0.000 0.586 207 L N 4.937 126.231 121.223 0.120 0.000 2.367 207 L HA 0.176 4.536 4.340 0.032 0.000 0.275 207 L C -0.546 176.340 176.870 0.026 0.000 1.129 207 L CA 0.138 55.022 54.840 0.073 0.000 0.839 207 L CB 0.185 42.295 42.059 0.085 0.000 1.133 207 L HN 0.404 nan 8.230 nan 0.000 0.453 208 L N 5.150 126.363 121.223 -0.017 0.000 2.365 208 L HA 0.560 4.919 4.340 0.032 0.000 0.273 208 L C -1.213 175.549 176.870 -0.180 0.000 1.000 208 L CA -0.912 53.870 54.840 -0.096 0.000 0.819 208 L CB 1.813 43.834 42.059 -0.064 0.000 1.284 208 L HN 0.664 nan 8.230 nan 0.000 0.418 209 H N 0.986 119.709 119.070 -0.579 0.000 3.086 209 H HA 0.616 5.192 4.556 0.035 0.000 0.353 209 H C -1.743 172.998 175.328 -0.978 0.000 1.134 209 H CA -0.374 55.144 56.048 -0.882 0.000 1.248 209 H CB 2.058 31.563 29.762 -0.428 0.000 1.878 209 H HN 0.545 nan 8.280 nan 0.000 0.527 210 S N 4.902 119.506 115.700 -1.825 0.000 2.570 210 S HA 0.465 4.954 4.470 0.032 0.000 0.286 210 S C -2.776 171.292 174.600 -0.888 0.000 1.099 210 S CA -1.320 56.213 58.200 -1.112 0.000 0.913 210 S CB 2.070 64.758 63.200 -0.853 0.000 1.085 210 S HN 0.555 nan 8.310 nan 0.000 0.480 211 P HA 0.268 nan 4.420 nan 0.000 0.267 211 P C -0.955 176.330 177.300 -0.025 0.000 1.200 211 P CA 0.175 63.158 63.100 -0.194 0.000 0.772 211 P CB 0.333 31.983 31.700 -0.083 0.000 0.855 212 M N 1.117 120.785 119.600 0.112 0.000 2.572 212 M HA 0.363 4.863 4.480 0.032 0.000 0.299 212 M C -0.150 176.286 176.300 0.226 0.000 1.205 212 M CA -0.781 54.677 55.300 0.265 0.000 0.876 212 M CB 2.473 35.295 32.600 0.370 0.000 1.728 212 M HN 0.177 nan 8.290 nan 0.000 0.458 213 E N 2.349 122.689 120.200 0.233 0.000 2.221 213 E HA 0.511 4.880 4.350 0.032 0.000 0.268 213 E C -2.507 174.188 176.600 0.159 0.000 0.933 213 E CA -1.730 54.766 56.400 0.161 0.000 0.809 213 E CB 1.388 31.163 29.700 0.125 0.000 1.190 213 E HN 0.283 nan 8.360 nan 0.000 0.406 214 P HA 0.005 nan 4.420 nan 0.000 0.265 214 P C 0.679 178.039 177.300 0.100 0.000 1.193 214 P CA 0.788 63.941 63.100 0.088 0.000 0.765 214 P CB 0.593 32.320 31.700 0.044 0.000 0.823 215 G N 2.102 110.976 108.800 0.122 0.000 2.254 215 G HA2 -0.158 3.821 3.960 0.032 0.000 0.225 215 G HA3 -0.158 3.821 3.960 0.032 0.000 0.225 215 G C -0.148 174.844 174.900 0.152 0.000 1.003 215 G CA -0.227 44.949 45.100 0.128 0.000 0.622 215 G HN 0.524 nan 8.290 nan 0.000 0.507 216 D N 0.217 120.732 120.400 0.191 0.000 2.329 216 D HA 0.706 5.366 4.640 0.032 0.000 0.246 216 D C 0.158 176.657 176.300 0.331 0.000 1.111 216 D CA 0.088 54.232 54.000 0.240 0.000 0.941 216 D CB 2.101 43.117 40.800 0.361 0.000 1.169 216 D HN 0.413 nan 8.370 nan 0.000 0.441 217 I N 0.660 121.444 120.570 0.356 0.000 2.769 217 I HA 0.377 4.567 4.170 0.032 0.000 0.298 217 I C -1.896 174.475 176.117 0.425 0.000 1.128 217 I CA -0.938 60.618 61.300 0.425 0.000 1.031 217 I CB 2.035 40.300 38.000 0.441 0.000 1.235 217 I HN 0.106 nan 8.210 nan 0.000 0.423 218 L N 7.741 129.200 121.223 0.393 0.000 2.362 218 L HA 0.745 5.104 4.340 0.032 0.000 0.275 218 L C -1.639 175.288 176.870 0.094 0.000 0.998 218 L CA -0.422 54.552 54.840 0.222 0.000 0.820 218 L CB 1.728 43.811 42.059 0.039 0.000 1.270 218 L HN 0.532 nan 8.230 nan 0.000 0.415 219 L N 2.613 123.804 121.223 -0.053 0.000 2.371 219 L HA 0.963 5.322 4.340 0.032 0.000 0.262 219 L C -1.296 175.526 176.870 -0.080 0.000 1.006 219 L CA -0.578 53.987 54.840 -0.458 0.000 0.818 219 L CB 2.066 43.436 42.059 -1.148 0.000 1.354 219 L HN 0.562 nan 8.230 nan 0.000 0.415 220 F N -2.007 117.849 119.950 -0.157 0.000 2.678 220 F HA 0.553 5.092 4.527 0.019 0.000 0.308 220 F C -0.238 175.600 175.800 0.065 0.000 1.118 220 F CA -1.144 56.868 58.000 0.021 0.000 0.959 220 F CB 0.692 39.660 39.000 -0.054 0.000 1.305 220 F HN 0.892 nan 8.300 nan 0.000 0.443 221 H N 1.304 120.503 119.070 0.214 0.000 2.852 221 H HA 0.433 5.006 4.556 0.029 0.000 0.362 221 H C 1.195 176.559 175.328 0.060 0.000 1.122 221 H CA 0.766 56.857 56.048 0.071 0.000 1.419 221 H CB 1.745 31.438 29.762 -0.116 0.000 1.401 221 H HN 0.932 nan 8.280 nan 0.000 0.609 222 A N 3.215 125.772 122.820 -0.438 0.000 2.032 222 A HA -0.210 4.129 4.320 0.032 0.000 0.221 222 A C 1.440 179.238 177.584 0.357 0.000 1.165 222 A CA 1.892 53.752 52.037 -0.294 0.000 0.645 222 A CB -0.622 17.805 19.000 -0.953 0.000 0.807 222 A HN 0.970 nan 8.150 nan 0.000 0.453 223 H N -2.891 116.517 119.070 0.564 0.000 2.586 223 H HA 0.253 4.829 4.556 0.033 0.000 0.273 223 H C 0.369 175.895 175.328 0.331 0.000 0.997 223 H CA -0.431 55.868 56.048 0.418 0.000 1.177 223 H CB 0.133 30.089 29.762 0.323 0.000 1.471 223 H HN 0.481 nan 8.280 nan 0.000 0.538 224 M N 1.982 121.863 119.600 0.468 0.000 2.303 224 M HA 0.050 4.549 4.480 0.032 0.000 0.350 224 M C -0.765 175.703 176.300 0.280 0.000 1.518 224 M CA -0.419 55.047 55.300 0.277 0.000 1.070 224 M CB -0.304 32.407 32.600 0.186 0.000 1.910 224 M HN 0.120 nan 8.290 nan 0.000 0.458 225 C N 7.589 126.970 119.300 0.136 0.000 2.482 225 C HA 0.593 5.073 4.460 0.032 0.000 0.378 225 C C 0.057 175.116 174.990 0.114 0.000 1.284 225 C CA -0.373 58.683 59.018 0.062 0.000 1.826 225 C CB -1.320 26.344 27.740 -0.127 0.000 2.473 225 C HN 0.901 nan 8.230 nan 0.000 0.562 226 H N 1.157 120.191 119.070 -0.059 0.000 3.008 226 H HA 0.770 5.349 4.556 0.039 0.000 0.354 226 H C -1.382 173.848 175.328 -0.162 0.000 1.252 226 H CA -0.978 54.969 56.048 -0.169 0.000 1.117 226 H CB 1.587 31.025 29.762 -0.540 0.000 1.857 226 H HN 0.763 nan 8.280 nan 0.000 0.547 227 K N 0.542 120.789 120.400 -0.255 0.000 2.533 227 K HA 0.529 4.868 4.320 0.032 0.000 0.272 227 K C -1.186 175.290 176.600 -0.207 0.000 0.985 227 K CA -0.935 55.146 56.287 -0.343 0.000 0.876 227 K CB 2.017 34.035 32.500 -0.803 0.000 1.452 227 K HN 0.419 nan 8.250 nan 0.000 0.439 228 S N 1.178 116.801 115.700 -0.127 0.000 2.576 228 S HA 0.259 4.748 4.470 0.032 0.000 0.276 228 S C 0.128 174.590 174.600 -0.229 0.000 1.339 228 S CA -0.577 57.569 58.200 -0.091 0.000 1.039 228 S CB 0.133 63.321 63.200 -0.019 0.000 0.902 228 S HN 0.360 nan 8.310 nan 0.000 0.516 229 I N 4.114 124.530 120.570 -0.257 0.000 2.339 229 I HA 0.344 4.533 4.170 0.032 0.000 0.290 229 I C -2.283 173.632 176.117 -0.337 0.000 0.994 229 I CA -2.849 58.241 61.300 -0.350 0.000 1.191 229 I CB 0.775 38.478 38.000 -0.495 0.000 1.343 229 I HN 0.296 nan 8.210 nan 0.000 0.458 230 P HA 0.078 nan 4.420 nan 0.000 0.272 230 P C -0.258 176.809 177.300 -0.389 0.000 1.223 230 P CA -0.338 62.308 63.100 -0.756 0.000 0.784 230 P CB 0.528 31.287 31.700 -1.569 0.000 0.923 231 N N 2.321 120.919 118.700 -0.171 0.000 2.415 231 N HA 0.120 4.880 4.740 0.032 0.000 0.246 231 N C -0.501 175.076 175.510 0.111 0.000 1.078 231 N CA 0.107 53.184 53.050 0.044 0.000 0.942 231 N CB -0.493 38.096 38.487 0.171 0.000 1.140 231 N HN 0.310 nan 8.380 nan 0.000 0.501 232 L N 2.045 123.299 121.223 0.052 0.000 3.209 232 L HA 0.207 4.567 4.340 0.032 0.000 0.279 232 L C 0.487 177.393 176.870 0.061 0.000 1.301 232 L CA -0.405 54.483 54.840 0.082 0.000 1.004 232 L CB 0.041 42.126 42.059 0.044 0.000 1.402 232 L HN 0.414 nan 8.230 nan 0.000 0.577 233 S N -0.927 114.815 115.700 0.069 0.000 2.564 233 S HA 0.290 4.780 4.470 0.032 0.000 0.278 233 S C 0.574 175.206 174.600 0.055 0.000 1.333 233 S CA -0.368 57.868 58.200 0.059 0.000 1.048 233 S CB 1.958 65.199 63.200 0.068 0.000 0.900 233 S HN 0.361 nan 8.310 nan 0.000 0.505 234 K N 0.280 120.705 120.400 0.043 0.000 2.603 234 K HA 0.161 4.501 4.320 0.032 0.000 0.205 234 K C -0.691 175.928 176.600 0.031 0.000 1.500 234 K CA 0.192 56.501 56.287 0.036 0.000 1.059 234 K CB 0.521 33.039 32.500 0.030 0.000 1.416 234 K HN 0.674 nan 8.250 nan 0.000 0.562 235 D N 2.224 122.642 120.400 0.030 0.000 2.714 235 D HA 0.157 4.816 4.640 0.032 0.000 0.264 235 D C -2.502 173.813 176.300 0.026 0.000 1.231 235 D CA -1.205 52.810 54.000 0.025 0.000 0.802 235 D CB 0.835 41.647 40.800 0.019 0.000 1.319 235 D HN -0.026 nan 8.370 nan 0.000 0.528 236 P HA 0.418 nan 4.420 nan 0.000 0.282 236 P C -0.311 177.013 177.300 0.041 0.000 1.259 236 P CA -0.744 62.376 63.100 0.033 0.000 0.826 236 P CB 1.245 32.964 31.700 0.032 0.000 1.064 237 R N 1.147 121.672 120.500 0.042 0.000 2.370 237 R HA 0.405 4.764 4.340 0.032 0.000 0.309 237 R C -0.584 175.750 176.300 0.056 0.000 1.059 237 R CA -0.008 56.123 56.100 0.052 0.000 0.981 237 R CB -0.260 30.069 30.300 0.048 0.000 0.972 237 R HN 0.458 nan 8.270 nan 0.000 0.437 238 L N 4.654 125.918 121.223 0.069 0.000 2.409 238 L HA 0.422 4.781 4.340 0.032 0.000 0.262 238 L C -0.032 176.893 176.870 0.092 0.000 0.992 238 L CA -1.038 53.845 54.840 0.072 0.000 0.817 238 L CB 2.305 44.407 42.059 0.072 0.000 1.350 238 L HN 0.573 nan 8.230 nan 0.000 0.411 239 M N 2.405 122.060 119.600 0.090 0.000 2.245 239 M HA 0.182 4.682 4.480 0.032 0.000 0.330 239 M C 0.117 176.486 176.300 0.115 0.000 1.098 239 M CA 0.229 55.597 55.300 0.114 0.000 1.172 239 M CB 0.427 33.084 32.600 0.096 0.000 1.467 239 M HN 0.401 nan 8.290 nan 0.000 0.454 240 R N 3.611 124.196 120.500 0.143 0.000 2.229 240 R HA 0.516 4.875 4.340 0.032 0.000 0.332 240 R C -1.660 174.656 176.300 0.027 0.000 0.989 240 R CA -0.097 56.079 56.100 0.126 0.000 0.842 240 R CB 0.595 31.016 30.300 0.202 0.000 1.119 240 R HN 0.750 nan 8.270 nan 0.000 0.456 241 M N 3.228 122.825 119.600 -0.005 0.000 2.134 241 M HA 0.275 4.774 4.480 0.032 0.000 0.310 241 M C -0.513 175.686 176.300 -0.169 0.000 0.966 241 M CA -0.552 54.700 55.300 -0.080 0.000 0.922 241 M CB 2.161 34.731 32.600 -0.050 0.000 1.537 241 M HN 0.649 nan 8.290 nan 0.000 0.424 242 S N 3.645 119.173 115.700 -0.287 0.000 2.638 242 S HA 0.954 5.443 4.470 0.032 0.000 0.274 242 S C -0.863 173.469 174.600 -0.446 0.000 1.157 242 S CA -1.062 56.839 58.200 -0.498 0.000 0.826 242 S CB 2.304 64.976 63.200 -0.881 0.000 1.139 242 S HN 0.832 nan 8.310 nan 0.000 0.474 243 M N 0.165 119.472 119.600 -0.490 0.000 2.520 243 M HA 0.818 5.318 4.480 0.032 0.000 0.283 243 M C -2.525 173.690 176.300 -0.141 0.000 1.237 243 M CA -0.634 54.509 55.300 -0.261 0.000 0.885 243 M CB 2.133 34.638 32.600 -0.159 0.000 1.727 243 M HN 0.760 nan 8.290 nan 0.000 0.468 244 D N -0.061 120.350 120.400 0.017 0.000 2.879 244 D HA 0.743 5.403 4.640 0.032 0.000 0.236 244 D C -1.074 175.260 176.300 0.057 0.000 1.171 244 D CA -0.404 53.652 54.000 0.094 0.000 0.868 244 D CB 2.641 43.539 40.800 0.163 0.000 1.598 244 D HN 0.785 nan 8.370 nan 0.000 0.497 245 T N -0.062 114.393 114.554 -0.164 0.000 2.742 245 T HA 0.735 5.104 4.350 0.032 0.000 0.282 245 T C -1.327 173.103 174.700 -0.449 0.000 1.025 245 T CA -0.778 61.096 62.100 -0.376 0.000 1.020 245 T CB 1.123 69.503 68.868 -0.813 0.000 1.317 245 T HN 0.382 nan 8.240 nan 0.000 0.538 246 R N 0.148 120.234 120.500 -0.690 0.000 2.803 246 R HA 0.834 5.193 4.340 0.032 0.000 0.276 246 R C -1.370 174.439 176.300 -0.818 0.000 0.978 246 R CA -0.566 55.003 56.100 -0.885 0.000 0.939 246 R CB 2.052 31.336 30.300 -1.692 0.000 1.179 246 R HN 0.401 nan 8.270 nan 0.000 0.472 247 V N 1.830 121.481 119.914 -0.438 0.000 2.925 247 V HA 0.570 4.709 4.120 0.032 0.000 0.311 247 V C -0.860 175.162 176.094 -0.121 0.000 1.104 247 V CA -0.819 61.231 62.300 -0.417 0.000 0.954 247 V CB 1.944 33.182 31.823 -0.974 0.000 1.022 247 V HN 0.846 nan 8.190 nan 0.000 0.427 248 Q N 2.737 122.399 119.800 -0.230 0.000 2.565 248 Q HA 0.645 5.005 4.340 0.032 0.000 0.294 248 Q C -3.143 172.580 176.000 -0.461 0.000 1.005 248 Q CA -2.321 53.355 55.803 -0.212 0.000 0.771 248 Q CB 2.400 31.274 28.738 0.228 0.000 1.486 248 Q HN 0.382 nan 8.270 nan 0.000 0.422 249 P HA -0.036 nan 4.420 nan 0.000 0.265 249 P C -0.006 177.247 177.300 -0.079 0.000 1.193 249 P CA 0.645 63.624 63.100 -0.201 0.000 0.765 249 P CB 0.593 32.281 31.700 -0.021 0.000 0.823 250 A N 4.370 127.161 122.820 -0.049 0.000 2.024 250 A HA -0.225 4.114 4.320 0.032 0.000 0.220 250 A C 1.710 179.279 177.584 -0.024 0.000 1.164 250 A CA 1.561 53.604 52.037 0.009 0.000 0.643 250 A CB -0.842 18.174 19.000 0.027 0.000 0.806 250 A HN 0.525 nan 8.150 nan 0.000 0.451 251 K N 0.184 120.576 120.400 -0.014 0.000 2.418 251 K HA 0.096 4.436 4.320 0.032 0.000 0.195 251 K C 0.277 176.873 176.600 -0.005 0.000 1.035 251 K CA 0.199 56.481 56.287 -0.008 0.000 1.003 251 K CB 0.100 32.607 32.500 0.012 0.000 0.793 251 K HN 0.376 nan 8.250 nan 0.000 0.494 252 S N 0.516 116.215 115.700 -0.002 0.000 2.603 252 S HA 0.022 4.512 4.470 0.032 0.000 0.268 252 S C -0.164 174.438 174.600 0.004 0.000 1.317 252 S CA -0.560 57.661 58.200 0.035 0.000 1.012 252 S CB 0.591 63.836 63.200 0.075 0.000 0.926 252 S HN 0.292 nan 8.310 nan 0.000 0.539 253 H N 1.628 120.679 119.070 -0.032 0.000 3.034 253 H HA 0.102 4.678 4.556 0.032 0.000 0.324 253 H C -0.003 175.260 175.328 -0.108 0.000 1.015 253 H CA 0.542 56.552 56.048 -0.063 0.000 1.429 253 H CB 0.294 30.045 29.762 -0.019 0.000 1.429 253 H HN 0.348 nan 8.280 nan 0.000 0.585 254 R N 4.363 124.379 120.500 -0.806 0.000 2.215 254 R HA 0.309 4.668 4.340 0.032 0.000 0.337 254 R C 0.446 176.259 176.300 -0.811 0.000 1.010 254 R CA -0.228 55.423 56.100 -0.748 0.000 0.871 254 R CB 1.302 31.121 30.300 -0.803 0.000 1.134 254 R HN 0.804 nan 8.270 nan 0.000 0.477 255 G N 1.109 109.604 108.800 -0.508 0.000 2.535 255 G HA2 0.009 3.989 3.960 0.032 0.000 0.282 255 G HA3 0.009 3.989 3.960 0.032 0.000 0.282 255 G C 0.399 175.208 174.900 -0.151 0.000 1.350 255 G CA -0.547 44.436 45.100 -0.195 0.000 1.039 255 G HN 0.565 nan 8.290 nan 0.000 0.509 256 F N 0.404 120.283 119.950 -0.118 0.000 2.065 256 F HA -0.186 4.361 4.527 0.033 0.000 0.298 256 F C 2.469 178.192 175.800 -0.130 0.000 1.112 256 F CA 2.298 60.239 58.000 -0.099 0.000 1.212 256 F CB -0.074 38.901 39.000 -0.042 0.000 0.975 256 F HN 0.295 nan 8.300 nan 0.000 0.476 257 N N 0.704 119.304 118.700 -0.167 0.000 2.244 257 N HA -0.129 4.630 4.740 0.032 0.000 0.183 257 N C 2.002 177.216 175.510 -0.495 0.000 1.016 257 N CA 1.264 54.161 53.050 -0.255 0.000 0.866 257 N CB -0.678 37.869 38.487 0.100 0.000 0.980 257 N HN 0.448 nan 8.380 nan 0.000 0.430 258 A N 0.839 123.099 122.820 -0.933 0.000 1.978 258 A HA -0.084 4.255 4.320 0.032 0.000 0.220 258 A C 1.944 179.280 177.584 -0.414 0.000 1.170 258 A CA 1.263 52.519 52.037 -1.303 0.000 0.636 258 A CB -0.130 18.187 19.000 -1.138 0.000 0.810 258 A HN 0.141 nan 8.150 nan 0.000 0.448 259 M N -0.421 118.963 119.600 -0.360 0.000 2.371 259 M HA 0.132 4.632 4.480 0.032 0.000 0.246 259 M C -0.399 175.768 176.300 -0.222 0.000 1.103 259 M CA 0.634 55.812 55.300 -0.203 0.000 1.010 259 M CB -0.339 32.132 32.600 -0.215 0.000 1.457 259 M HN 0.146 nan 8.290 nan 0.000 0.486 260 T N 2.303 116.648 114.554 -0.350 0.000 2.815 260 T HA 0.438 4.807 4.350 0.032 0.000 0.289 260 T C -2.553 172.042 174.700 -0.176 0.000 1.000 260 T CA -1.284 60.592 62.100 -0.374 0.000 0.958 260 T CB 2.063 70.400 68.868 -0.885 0.000 0.944 260 T HN -0.062 nan 8.240 nan 0.000 0.442 261 P HA 0.023 nan 4.420 nan 0.000 0.268 261 P C 0.212 177.577 177.300 0.109 0.000 1.208 261 P CA -0.404 62.761 63.100 0.109 0.000 0.777 261 P CB 0.733 32.517 31.700 0.140 0.000 0.875 262 W N 2.773 124.081 121.300 0.013 0.000 2.321 262 W HA -0.275 4.406 4.660 0.034 0.000 0.306 262 W C 2.024 178.475 176.519 -0.113 0.000 1.217 262 W CA 2.900 60.213 57.345 -0.053 0.000 1.257 262 W CB -1.076 28.327 29.460 -0.096 0.000 1.145 262 W HN 0.408 nan 8.180 nan 0.000 0.509 263 T N -2.196 112.454 114.554 0.161 0.000 2.915 263 T HA -0.162 4.208 4.350 0.032 0.000 0.269 263 T C 1.310 175.950 174.700 -0.099 0.000 1.071 263 T CA 1.642 63.766 62.100 0.041 0.000 1.132 263 T CB -0.340 68.615 68.868 0.145 0.000 0.878 263 T HN 0.181 nan 8.240 nan 0.000 0.479 264 E N 1.314 121.474 120.200 -0.068 0.000 2.371 264 E HA 0.052 4.422 4.350 0.032 0.000 0.194 264 E C 2.332 178.891 176.600 -0.069 0.000 1.012 264 E CA 0.864 57.228 56.400 -0.060 0.000 0.860 264 E CB 0.149 29.829 29.700 -0.033 0.000 0.811 264 E HN 0.785 nan 8.360 nan 0.000 0.502 265 S N -0.656 114.961 115.700 -0.139 0.000 2.514 265 S HA 0.369 4.858 4.470 0.032 0.000 0.223 265 S C 1.201 175.678 174.600 -0.206 0.000 1.046 265 S CA -0.073 58.100 58.200 -0.046 0.000 0.914 265 S CB 0.303 63.518 63.200 0.025 0.000 0.807 265 S HN 0.166 nan 8.310 nan 0.000 0.497 266 A N 0.000 122.510 122.820 -0.517 0.000 2.254 266 A HA 0.000 4.339 4.320 0.032 0.000 0.244 266 A CA 0.000 51.627 52.037 -0.683 0.000 0.836 266 A CB 0.000 18.089 19.000 -1.519 0.000 0.831 266 A HN 0.000 nan 8.150 nan 0.000 0.486