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 1cp2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRQVAIYGKG GIGKSTTTQN LTSGLHAMGK TIMVVGCDPK ADSTRLLLGG DATA SEQUENCE LAQKSVLDTL REEGEDVELD SILKEGYGGI RCVESGGPEP GVGCAGRGII DATA SEQUENCE TSINMLEQLG AYTDDLDYVF YDVLGDVVCG GFAMPIREGK AQEIYIVASG DATA SEQUENCE EMMALYAANN ISKGIQKYAK SGGVRLGGII CNSRKVANEY ELLDAFAKEL DATA SEQUENCE GSQLIHFVPR SPMVTKAEIN KQTVIEYDPT CEQAEEYREL ARKVDANELF DATA SEQUENCE VIPKPMTQER LEEILMQYG 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 0.000 176.196 176.300 -0.173 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.124 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 R N 3.726 124.042 120.500 -0.307 0.000 2.234 2 R HA 0.320 4.685 4.340 0.041 0.000 0.324 2 R C -0.947 175.264 176.300 -0.148 0.000 1.054 2 R CA -0.379 55.551 56.100 -0.283 0.000 0.912 2 R CB 0.907 30.916 30.300 -0.486 0.000 1.030 2 R HN 0.675 nan 8.270 nan 0.000 0.455 3 Q N 2.111 121.875 119.800 -0.061 0.000 2.563 3 Q HA 0.279 4.644 4.340 0.041 0.000 0.232 3 Q C -0.480 175.571 176.000 0.084 0.000 1.106 3 Q CA -0.389 55.444 55.803 0.050 0.000 0.913 3 Q CB 1.599 30.385 28.738 0.079 0.000 1.175 3 Q HN 0.289 nan 8.270 nan 0.000 0.540 4 V N 0.975 120.895 119.914 0.009 0.000 2.716 4 V HA 0.823 4.968 4.120 0.041 0.000 0.304 4 V C -0.092 176.164 176.094 0.270 0.000 1.053 4 V CA -0.762 61.574 62.300 0.060 0.000 0.984 4 V CB 1.675 33.343 31.823 -0.257 0.000 1.021 4 V HN 0.683 nan 8.190 nan 0.000 0.467 5 A N 4.482 127.535 122.820 0.389 0.000 2.422 5 A HA 0.824 5.169 4.320 0.041 0.000 0.302 5 A C -1.079 176.791 177.584 0.476 0.000 1.041 5 A CA -0.522 51.794 52.037 0.464 0.000 0.708 5 A CB 1.193 20.469 19.000 0.459 0.000 1.257 5 A HN 0.593 nan 8.150 nan 0.000 0.414 6 I N 2.430 123.228 120.570 0.381 0.000 2.330 6 I HA 0.352 4.547 4.170 0.041 0.000 0.289 6 I C -1.039 175.185 176.117 0.178 0.000 1.001 6 I CA -0.174 61.324 61.300 0.330 0.000 1.193 6 I CB 0.378 38.528 38.000 0.250 0.000 1.345 6 I HN 0.625 nan 8.210 nan 0.000 0.461 7 Y N 3.304 123.696 120.300 0.153 0.000 2.549 7 Y HA 0.810 5.376 4.550 0.027 0.000 0.339 7 Y C 0.765 176.706 175.900 0.067 0.000 1.053 7 Y CA -0.358 57.799 58.100 0.095 0.000 1.105 7 Y CB 2.439 40.951 38.460 0.087 0.000 1.258 7 Y HN 0.720 nan 8.280 nan 0.000 0.478 8 G N 1.764 110.682 108.800 0.197 0.000 2.358 8 G HA2 0.144 4.128 3.960 0.041 0.000 0.301 8 G HA3 0.144 4.128 3.960 0.041 0.000 0.301 8 G C -1.900 173.025 174.900 0.042 0.000 1.539 8 G CA -1.273 43.891 45.100 0.106 0.000 0.893 8 G HN 0.545 nan 8.290 nan 0.000 0.636 9 K N 0.064 120.480 120.400 0.027 0.000 2.440 9 K HA 0.427 4.772 4.320 0.041 0.000 0.270 9 K C 1.065 177.654 176.600 -0.018 0.000 0.980 9 K CA 0.477 56.766 56.287 0.004 0.000 0.953 9 K CB 0.265 32.773 32.500 0.014 0.000 0.925 9 K HN 0.836 nan 8.250 nan 0.000 0.497 10 G N 0.067 108.848 108.800 -0.032 0.000 2.599 10 G HA2 0.396 4.381 3.960 0.041 0.000 0.264 10 G HA3 0.396 4.381 3.960 0.041 0.000 0.264 10 G C 0.591 175.476 174.900 -0.025 0.000 1.200 10 G CA -0.079 44.999 45.100 -0.037 0.000 0.896 10 G HN 0.965 nan 8.290 nan 0.000 0.536 11 G N -0.942 107.842 108.800 -0.026 0.000 2.162 11 G HA2 -0.260 3.725 3.960 0.041 0.000 0.260 11 G HA3 -0.260 3.725 3.960 0.041 0.000 0.260 11 G C 0.800 175.686 174.900 -0.023 0.000 0.976 11 G CA 0.913 45.999 45.100 -0.023 0.000 0.655 11 G HN 1.686 nan 8.290 nan 0.000 0.533 12 I N -3.936 116.619 120.570 -0.025 0.000 4.050 12 I HA 0.588 4.783 4.170 0.041 0.000 0.327 12 I C 1.363 177.463 176.117 -0.028 0.000 1.473 12 I CA 0.268 61.551 61.300 -0.027 0.000 1.124 12 I CB 0.489 38.472 38.000 -0.028 0.000 1.129 12 I HN 1.109 nan 8.210 nan 0.000 0.428 13 G N 2.602 111.385 108.800 -0.028 0.000 2.147 13 G HA2 -0.294 3.690 3.960 0.041 0.000 0.244 13 G HA3 -0.294 3.690 3.960 0.041 0.000 0.244 13 G C 0.971 175.854 174.900 -0.028 0.000 1.005 13 G CA 0.568 45.650 45.100 -0.029 0.000 0.713 13 G HN 0.452 nan 8.290 nan 0.000 0.515 14 K N 0.521 120.906 120.400 -0.024 0.000 2.032 14 K HA -0.065 4.280 4.320 0.041 0.000 0.209 14 K C 2.457 179.036 176.600 -0.036 0.000 1.048 14 K CA 2.020 58.297 56.287 -0.017 0.000 0.927 14 K CB -0.431 32.064 32.500 -0.008 0.000 0.712 14 K HN 0.390 nan 8.250 nan 0.000 0.441 15 S N 0.171 115.842 115.700 -0.049 0.000 2.383 15 S HA -0.084 4.410 4.470 0.041 0.000 0.227 15 S C 1.884 176.426 174.600 -0.098 0.000 1.026 15 S CA 1.627 59.786 58.200 -0.068 0.000 0.981 15 S CB -0.247 62.917 63.200 -0.061 0.000 0.818 15 S HN 0.443 nan 8.310 nan 0.000 0.472 16 T N 1.678 116.177 114.554 -0.091 0.000 2.788 16 T HA -0.081 4.294 4.350 0.041 0.000 0.268 16 T C 2.043 176.641 174.700 -0.170 0.000 1.044 16 T CA 1.603 63.631 62.100 -0.121 0.000 1.139 16 T CB -0.516 68.301 68.868 -0.085 0.000 0.867 16 T HN 0.400 nan 8.240 nan 0.000 0.454 17 T N 1.660 116.150 114.554 -0.106 0.000 2.701 17 T HA -0.101 4.273 4.350 0.041 0.000 0.263 17 T C 2.303 176.893 174.700 -0.183 0.000 1.040 17 T CA 1.663 63.707 62.100 -0.092 0.000 1.147 17 T CB -0.701 68.178 68.868 0.017 0.000 0.865 17 T HN 0.391 nan 8.240 nan 0.000 0.426 18 T N 2.347 116.807 114.554 -0.158 0.000 2.665 18 T HA -0.186 4.189 4.350 0.041 0.000 0.268 18 T C 2.122 176.609 174.700 -0.354 0.000 1.035 18 T CA 1.431 63.385 62.100 -0.243 0.000 1.151 18 T CB -0.353 68.412 68.868 -0.172 0.000 0.862 18 T HN 0.470 nan 8.240 nan 0.000 0.438 19 Q N 0.404 120.034 119.800 -0.284 0.000 2.079 19 Q HA -0.022 4.343 4.340 0.041 0.000 0.200 19 Q C 2.501 178.304 176.000 -0.328 0.000 0.974 19 Q CA 0.898 56.535 55.803 -0.277 0.000 0.840 19 Q CB -0.105 28.512 28.738 -0.200 0.000 0.898 19 Q HN 0.501 nan 8.270 nan 0.000 0.430 20 N N 0.539 118.968 118.700 -0.452 0.000 2.188 20 N HA -0.135 4.630 4.740 0.041 0.000 0.184 20 N C 1.858 177.059 175.510 -0.514 0.000 1.018 20 N CA 0.717 53.358 53.050 -0.681 0.000 0.858 20 N CB -0.021 37.576 38.487 -1.484 0.000 0.989 20 N HN 0.151 nan 8.380 nan 0.000 0.426 21 L N 1.723 122.701 121.223 -0.408 0.000 2.042 21 L HA -0.161 4.204 4.340 0.041 0.000 0.210 21 L C 2.480 179.166 176.870 -0.307 0.000 1.076 21 L CA 1.990 56.663 54.840 -0.279 0.000 0.749 21 L CB -1.362 40.519 42.059 -0.296 0.000 0.893 21 L HN 0.220 nan 8.230 nan 0.000 0.432 22 T N -4.008 110.298 114.554 -0.413 0.000 2.788 22 T HA -0.157 4.218 4.350 0.041 0.000 0.268 22 T C 1.968 176.591 174.700 -0.129 0.000 1.044 22 T CA 1.556 63.454 62.100 -0.337 0.000 1.139 22 T CB -0.964 67.682 68.868 -0.370 0.000 0.867 22 T HN 0.384 nan 8.240 nan 0.000 0.454 23 S N 1.526 117.183 115.700 -0.072 0.000 2.370 23 S HA 0.037 4.532 4.470 0.041 0.000 0.226 23 S C 2.450 177.122 174.600 0.120 0.000 1.033 23 S CA 1.119 59.383 58.200 0.105 0.000 1.011 23 S CB -1.167 62.133 63.200 0.166 0.000 0.852 23 S HN 0.789 nan 8.310 nan 0.000 0.457 24 G N 1.480 110.296 108.800 0.028 0.000 2.440 24 G HA2 -0.149 3.835 3.960 0.041 0.000 0.218 24 G HA3 -0.149 3.835 3.960 0.041 0.000 0.218 24 G C 1.330 176.228 174.900 -0.004 0.000 1.154 24 G CA 0.615 45.732 45.100 0.028 0.000 0.767 24 G HN 0.438 nan 8.290 nan 0.000 0.552 25 L N -0.368 120.828 121.223 -0.045 0.000 2.109 25 L HA -0.051 4.314 4.340 0.041 0.000 0.207 25 L C 2.672 179.542 176.870 0.001 0.000 1.086 25 L CA 1.205 56.014 54.840 -0.052 0.000 0.760 25 L CB -0.481 41.475 42.059 -0.170 0.000 0.910 25 L HN 0.391 nan 8.230 nan 0.000 0.437 26 H N 0.690 119.722 119.070 -0.063 0.000 2.357 26 H HA -0.132 4.449 4.556 0.041 0.000 0.301 26 H C 1.989 177.289 175.328 -0.046 0.000 1.082 26 H CA 1.400 57.404 56.048 -0.074 0.000 1.342 26 H CB 0.307 29.970 29.762 -0.164 0.000 1.389 26 H HN 0.296 nan 8.280 nan 0.000 0.511 27 A N 0.824 123.522 122.820 -0.203 0.000 2.186 27 A HA -0.089 4.256 4.320 0.041 0.000 0.219 27 A C 2.162 179.648 177.584 -0.163 0.000 1.159 27 A CA 1.239 53.156 52.037 -0.201 0.000 0.680 27 A CB -0.619 18.376 19.000 -0.009 0.000 0.787 27 A HN 0.516 nan 8.150 nan 0.000 0.467 28 M N -1.408 118.120 119.600 -0.119 0.000 2.419 28 M HA 0.246 4.750 4.480 0.041 0.000 0.252 28 M C 1.144 177.411 176.300 -0.056 0.000 1.143 28 M CA 0.662 55.929 55.300 -0.055 0.000 0.985 28 M CB 0.536 33.139 32.600 0.005 0.000 1.489 28 M HN 0.538 nan 8.290 nan 0.000 0.484 29 G N 0.849 109.571 108.800 -0.129 0.000 2.143 29 G HA2 -0.197 3.788 3.960 0.041 0.000 0.249 29 G HA3 -0.197 3.788 3.960 0.041 0.000 0.249 29 G C -0.123 174.775 174.900 -0.003 0.000 0.981 29 G CA -0.111 44.942 45.100 -0.079 0.000 0.665 29 G HN 0.320 nan 8.290 nan 0.000 0.528 30 K N 0.787 121.208 120.400 0.035 0.000 2.174 30 K HA 0.551 4.896 4.320 0.041 0.000 0.275 30 K C 0.150 176.832 176.600 0.136 0.000 1.015 30 K CA -0.174 56.193 56.287 0.133 0.000 0.933 30 K CB 1.191 33.833 32.500 0.237 0.000 1.025 30 K HN 0.093 nan 8.250 nan 0.000 0.463 31 T N 3.384 118.022 114.554 0.140 0.000 2.767 31 T HA 0.575 4.950 4.350 0.041 0.000 0.284 31 T C 0.224 175.016 174.700 0.154 0.000 0.973 31 T CA -0.442 61.724 62.100 0.108 0.000 0.996 31 T CB 0.250 69.159 68.868 0.068 0.000 0.927 31 T HN 0.326 nan 8.240 nan 0.000 0.456 32 I N 2.942 123.588 120.570 0.127 0.000 2.769 32 I HA 0.548 4.743 4.170 0.041 0.000 0.298 32 I C -0.546 175.622 176.117 0.084 0.000 1.128 32 I CA -0.966 60.436 61.300 0.169 0.000 1.031 32 I CB 2.470 40.577 38.000 0.177 0.000 1.235 32 I HN 0.438 nan 8.210 nan 0.000 0.423 33 M N 5.352 125.007 119.600 0.091 0.000 2.393 33 M HA 0.678 5.183 4.480 0.041 0.000 0.316 33 M C -1.929 174.386 176.300 0.025 0.000 1.087 33 M CA -0.603 54.695 55.300 -0.002 0.000 0.937 33 M CB 1.934 34.476 32.600 -0.097 0.000 1.668 33 M HN 0.349 nan 8.290 nan 0.000 0.438 34 V N 5.190 125.089 119.914 -0.024 0.000 2.448 34 V HA 0.561 4.706 4.120 0.041 0.000 0.295 34 V C -0.852 175.203 176.094 -0.064 0.000 1.025 34 V CA -0.728 61.556 62.300 -0.026 0.000 0.859 34 V CB 1.776 33.567 31.823 -0.054 0.000 0.988 34 V HN 0.680 nan 8.190 nan 0.000 0.431 35 V N 3.786 123.652 119.914 -0.081 0.000 2.349 35 V HA 0.570 4.715 4.120 0.041 0.000 0.284 35 V C 0.767 176.888 176.094 0.046 0.000 1.014 35 V CA -0.501 61.780 62.300 -0.031 0.000 0.826 35 V CB 1.588 33.392 31.823 -0.033 0.000 1.009 35 V HN 0.965 nan 8.190 nan 0.000 0.431 36 G N 2.509 111.331 108.800 0.037 0.000 2.378 36 G HA2 0.328 4.313 3.960 0.041 0.000 0.255 36 G HA3 0.328 4.313 3.960 0.041 0.000 0.255 36 G C 0.290 175.241 174.900 0.085 0.000 1.270 36 G CA -0.079 45.048 45.100 0.046 0.000 0.876 36 G HN 0.851 nan 8.290 nan 0.000 0.521 37 C N 2.288 121.647 119.300 0.097 0.000 3.101 37 C HA 0.284 4.769 4.460 0.041 0.000 0.253 37 C C 0.181 175.261 174.990 0.150 0.000 1.754 37 C CA -0.897 58.203 59.018 0.136 0.000 1.756 37 C CB -0.637 27.199 27.740 0.160 0.000 3.227 37 C HN 0.708 nan 8.230 nan 0.000 0.483 38 D N 1.949 122.397 120.400 0.081 0.000 2.462 38 D HA 0.203 4.868 4.640 0.041 0.000 0.249 38 D C -1.286 175.041 176.300 0.045 0.000 1.117 38 D CA -1.418 52.603 54.000 0.036 0.000 0.900 38 D CB 1.550 42.336 40.800 -0.023 0.000 1.039 38 D HN 0.127 nan 8.370 nan 0.000 0.516 39 P HA -0.146 nan 4.420 nan 0.000 0.222 39 P C 0.779 178.100 177.300 0.035 0.000 1.142 39 P CA 0.675 63.821 63.100 0.076 0.000 0.788 39 P CB 0.571 32.349 31.700 0.129 0.000 0.767 40 K N -0.977 119.429 120.400 0.009 0.000 2.367 40 K HA 0.350 4.694 4.320 0.041 0.000 0.194 40 K C 0.949 177.539 176.600 -0.017 0.000 1.027 40 K CA -0.034 56.248 56.287 -0.008 0.000 1.075 40 K CB 0.848 33.333 32.500 -0.026 0.000 0.845 40 K HN 0.100 nan 8.250 nan 0.000 0.529 41 A N 0.977 123.786 122.820 -0.017 0.000 2.435 41 A HA 0.418 4.762 4.320 0.041 0.000 0.304 41 A C -1.271 176.301 177.584 -0.020 0.000 1.064 41 A CA -0.739 51.284 52.037 -0.024 0.000 0.727 41 A CB 1.088 20.067 19.000 -0.035 0.000 1.284 41 A HN -0.036 nan 8.150 nan 0.000 0.415 42 D N 2.082 122.467 120.400 -0.026 0.000 2.352 42 D HA 0.245 4.910 4.640 0.041 0.000 0.245 42 D C 0.621 176.900 176.300 -0.036 0.000 1.224 42 D CA 0.356 54.340 54.000 -0.026 0.000 0.879 42 D CB 1.274 42.055 40.800 -0.031 0.000 1.057 42 D HN 0.385 nan 8.370 nan 0.000 0.491 43 S N 0.573 116.254 115.700 -0.031 0.000 2.527 43 S HA -0.062 4.432 4.470 0.041 0.000 0.222 43 S C 1.677 176.243 174.600 -0.056 0.000 0.985 43 S CA 0.450 58.624 58.200 -0.042 0.000 0.921 43 S CB 0.309 63.495 63.200 -0.025 0.000 0.772 43 S HN 0.652 nan 8.310 nan 0.000 0.529 44 T N -1.924 112.600 114.554 -0.049 0.000 3.087 44 T HA 0.320 4.695 4.350 0.041 0.000 0.283 44 T C 1.210 175.881 174.700 -0.049 0.000 0.956 44 T CA -0.470 61.598 62.100 -0.053 0.000 0.894 44 T CB 0.050 68.893 68.868 -0.043 0.000 1.160 44 T HN 0.035 nan 8.240 nan 0.000 0.532 45 R N 0.703 121.174 120.500 -0.048 0.000 2.120 45 R HA 0.159 4.524 4.340 0.041 0.000 0.234 45 R C 1.721 177.990 176.300 -0.052 0.000 1.123 45 R CA 1.139 57.213 56.100 -0.044 0.000 0.975 45 R CB -0.389 29.886 30.300 -0.042 0.000 0.866 45 R HN 0.433 nan 8.270 nan 0.000 0.446 46 L N 0.222 121.404 121.223 -0.067 0.000 2.492 46 L HA -0.025 4.339 4.340 0.041 0.000 0.223 46 L C 1.772 178.604 176.870 -0.064 0.000 1.132 46 L CA 0.409 55.201 54.840 -0.080 0.000 0.850 46 L CB 0.049 42.043 42.059 -0.109 0.000 0.966 46 L HN 0.195 nan 8.230 nan 0.000 0.454 47 L N -1.179 120.016 121.223 -0.046 0.000 2.515 47 L HA 0.058 4.423 4.340 0.041 0.000 0.223 47 L C 1.769 178.641 176.870 0.004 0.000 1.079 47 L CA 0.318 55.152 54.840 -0.009 0.000 0.857 47 L CB 0.308 42.347 42.059 -0.034 0.000 1.050 47 L HN 0.208 nan 8.230 nan 0.000 0.476 48 L N -0.794 120.419 121.223 -0.016 0.000 2.664 48 L HA 0.355 4.719 4.340 0.041 0.000 0.233 48 L C 0.745 177.607 176.870 -0.012 0.000 1.113 48 L CA 0.231 55.064 54.840 -0.012 0.000 0.896 48 L CB 0.390 42.437 42.059 -0.020 0.000 1.163 48 L HN 0.295 nan 8.230 nan 0.000 0.497 49 G N 0.324 109.112 108.800 -0.020 0.000 2.452 49 G HA2 -0.038 3.947 3.960 0.041 0.000 0.275 49 G HA3 -0.038 3.947 3.960 0.041 0.000 0.275 49 G C 0.869 175.755 174.900 -0.022 0.000 1.131 49 G CA 0.158 45.245 45.100 -0.022 0.000 1.031 49 G HN 0.580 nan 8.290 nan 0.000 0.511 50 G N -1.404 107.379 108.800 -0.028 0.000 2.234 50 G HA2 -0.081 3.903 3.960 0.041 0.000 0.260 50 G HA3 -0.081 3.903 3.960 0.041 0.000 0.260 50 G C 0.706 175.593 174.900 -0.021 0.000 0.987 50 G CA 0.724 45.809 45.100 -0.025 0.000 0.625 50 G HN 2.099 nan 8.290 nan 0.000 0.532 51 L N 1.674 122.886 121.223 -0.019 0.000 2.385 51 L HA 0.727 5.092 4.340 0.041 0.000 0.281 51 L C 0.830 177.690 176.870 -0.018 0.000 1.106 51 L CA 0.253 55.083 54.840 -0.016 0.000 0.856 51 L CB 0.559 42.609 42.059 -0.014 0.000 1.186 51 L HN 0.726 nan 8.230 nan 0.000 0.453 52 A N 6.442 129.253 122.820 -0.015 0.000 2.666 52 A HA 0.315 4.660 4.320 0.041 0.000 0.312 52 A C 0.308 177.885 177.584 -0.011 0.000 1.471 52 A CA -0.529 51.499 52.037 -0.014 0.000 1.134 52 A CB -0.498 18.494 19.000 -0.012 0.000 1.129 52 A HN 0.814 nan 8.150 nan 0.000 0.539 53 Q N 2.200 121.992 119.800 -0.013 0.000 2.432 53 Q HA 0.130 4.495 4.340 0.041 0.000 0.264 53 Q C -0.021 175.975 176.000 -0.007 0.000 1.035 53 Q CA 0.002 55.798 55.803 -0.011 0.000 0.908 53 Q CB 0.769 29.498 28.738 -0.014 0.000 1.280 53 Q HN 0.560 nan 8.270 nan 0.000 0.455 54 K N 1.585 121.982 120.400 -0.006 0.000 2.326 54 K HA 0.068 4.412 4.320 0.041 0.000 0.275 54 K C -0.332 176.268 176.600 0.000 0.000 1.018 54 K CA 0.018 56.304 56.287 -0.002 0.000 0.962 54 K CB 0.722 33.221 32.500 -0.002 0.000 0.953 54 K HN 0.833 nan 8.250 nan 0.000 0.475 55 S N 1.784 117.487 115.700 0.005 0.000 2.614 55 S HA 0.049 4.543 4.470 0.041 0.000 0.265 55 S C 1.405 176.011 174.600 0.010 0.000 1.303 55 S CA -0.838 57.368 58.200 0.010 0.000 1.000 55 S CB 1.402 64.611 63.200 0.015 0.000 0.935 55 S HN 0.397 nan 8.310 nan 0.000 0.551 56 V N 1.956 121.879 119.914 0.015 0.000 2.295 56 V HA -0.173 3.972 4.120 0.041 0.000 0.246 56 V C 2.416 178.518 176.094 0.014 0.000 1.049 56 V CA 1.887 64.196 62.300 0.015 0.000 1.024 56 V CB -1.207 30.630 31.823 0.024 0.000 0.648 56 V HN 0.827 nan 8.190 nan 0.000 0.447 57 L N -0.196 121.037 121.223 0.016 0.000 2.131 57 L HA -0.172 4.193 4.340 0.041 0.000 0.210 57 L C 2.220 179.096 176.870 0.010 0.000 1.092 57 L CA 1.495 56.343 54.840 0.013 0.000 0.759 57 L CB -0.757 41.310 42.059 0.014 0.000 0.903 57 L HN 0.354 nan 8.230 nan 0.000 0.435 58 D N -0.650 119.755 120.400 0.010 0.000 2.162 58 D HA -0.102 4.563 4.640 0.041 0.000 0.203 58 D C 2.209 178.512 176.300 0.005 0.000 0.967 58 D CA 1.159 55.163 54.000 0.007 0.000 0.840 58 D CB 0.014 40.818 40.800 0.007 0.000 0.972 58 D HN 0.158 nan 8.370 nan 0.000 0.482 59 T N 0.786 115.343 114.554 0.005 0.000 2.777 59 T HA -0.032 4.342 4.350 0.041 0.000 0.266 59 T C 2.170 176.872 174.700 0.004 0.000 1.040 59 T CA 0.484 62.587 62.100 0.004 0.000 1.141 59 T CB -0.205 68.665 68.868 0.003 0.000 0.868 59 T HN 0.107 nan 8.240 nan 0.000 0.444 60 L N 0.533 121.760 121.223 0.006 0.000 2.012 60 L HA -0.111 4.254 4.340 0.041 0.000 0.210 60 L C 2.811 179.683 176.870 0.005 0.000 1.073 60 L CA 1.490 56.333 54.840 0.006 0.000 0.748 60 L CB -0.513 41.551 42.059 0.007 0.000 0.891 60 L HN 0.143 nan 8.230 nan 0.000 0.431 61 R N -0.087 120.415 120.500 0.005 0.000 2.293 61 R HA -0.160 4.205 4.340 0.041 0.000 0.219 61 R C 1.738 178.040 176.300 0.003 0.000 1.091 61 R CA 1.326 57.429 56.100 0.004 0.000 1.004 61 R CB -0.006 30.296 30.300 0.004 0.000 0.865 61 R HN 0.661 nan 8.270 nan 0.000 0.469 62 E N -0.998 119.204 120.200 0.003 0.000 2.406 62 E HA 0.038 4.413 4.350 0.041 0.000 0.204 62 E C 1.042 177.643 176.600 0.002 0.000 0.820 62 E CA -0.292 56.109 56.400 0.002 0.000 1.136 62 E CB 0.080 29.781 29.700 0.002 0.000 1.129 62 E HN 0.038 nan 8.360 nan 0.000 0.530 63 E N 1.662 121.863 120.200 0.002 0.000 2.489 63 E HA 0.101 4.476 4.350 0.041 0.000 0.193 63 E C 1.234 177.836 176.600 0.002 0.000 1.057 63 E CA 0.629 57.029 56.400 0.002 0.000 0.866 63 E CB 0.246 29.947 29.700 0.001 0.000 0.916 63 E HN 0.369 nan 8.360 nan 0.000 0.500 64 G N 2.748 111.549 108.800 0.003 0.000 2.660 64 G HA2 -0.429 3.555 3.960 0.041 0.000 0.338 64 G HA3 -0.429 3.555 3.960 0.041 0.000 0.338 64 G C 0.865 175.767 174.900 0.004 0.000 1.336 64 G CA 0.810 45.911 45.100 0.003 0.000 0.990 64 G HN 0.376 nan 8.290 nan 0.000 0.537 65 E N 1.452 121.654 120.200 0.003 0.000 2.347 65 E HA 0.009 4.383 4.350 0.041 0.000 0.196 65 E C 1.282 177.885 176.600 0.004 0.000 1.008 65 E CA 0.982 57.384 56.400 0.004 0.000 0.852 65 E CB -0.071 29.631 29.700 0.003 0.000 0.783 65 E HN 0.638 nan 8.360 nan 0.000 0.505 66 D N 0.392 120.794 120.400 0.003 0.000 2.561 66 D HA 0.015 4.679 4.640 0.041 0.000 0.232 66 D C 0.057 176.358 176.300 0.002 0.000 1.198 66 D CA -0.279 53.723 54.000 0.003 0.000 0.826 66 D CB -0.199 40.602 40.800 0.002 0.000 0.992 66 D HN -0.199 nan 8.370 nan 0.000 0.490 67 V N 0.879 120.795 119.914 0.003 0.000 2.617 67 V HA 0.002 4.147 4.120 0.041 0.000 0.304 67 V C 0.754 176.849 176.094 0.001 0.000 1.040 67 V CA 0.215 62.517 62.300 0.002 0.000 1.149 67 V CB 0.178 32.004 31.823 0.004 0.000 0.914 67 V HN 0.198 nan 8.190 nan 0.000 0.487 68 E N 3.087 123.287 120.200 -0.001 0.000 2.191 68 E HA 0.296 4.671 4.350 0.041 0.000 0.274 68 E C 0.566 177.162 176.600 -0.007 0.000 0.948 68 E CA -0.848 55.550 56.400 -0.003 0.000 0.802 68 E CB 1.945 31.643 29.700 -0.004 0.000 1.137 68 E HN 0.506 nan 8.360 nan 0.000 0.397 69 L N 2.867 124.084 121.223 -0.010 0.000 1.978 69 L HA -0.260 4.105 4.340 0.041 0.000 0.218 69 L C 1.189 178.046 176.870 -0.021 0.000 1.075 69 L CA 2.190 57.019 54.840 -0.018 0.000 0.767 69 L CB -0.408 41.636 42.059 -0.025 0.000 0.890 69 L HN 0.570 nan 8.230 nan 0.000 0.434 70 D N -0.870 119.518 120.400 -0.020 0.000 2.362 70 D HA -0.189 4.476 4.640 0.041 0.000 0.215 70 D C 2.366 178.656 176.300 -0.017 0.000 0.978 70 D CA 1.223 55.211 54.000 -0.020 0.000 0.921 70 D CB -0.270 40.520 40.800 -0.016 0.000 0.895 70 D HN 0.611 nan 8.370 nan 0.000 0.494 71 S N 0.020 115.712 115.700 -0.014 0.000 2.406 71 S HA -0.058 4.437 4.470 0.041 0.000 0.224 71 S C 1.960 176.553 174.600 -0.012 0.000 1.030 71 S CA 0.404 58.598 58.200 -0.011 0.000 0.958 71 S CB -0.164 63.032 63.200 -0.007 0.000 0.811 71 S HN 0.438 nan 8.310 nan 0.000 0.489 72 I N -0.965 119.597 120.570 -0.014 0.000 3.030 72 I HA 0.454 4.649 4.170 0.041 0.000 0.270 72 I C 0.548 176.650 176.117 -0.025 0.000 1.211 72 I CA -0.018 61.273 61.300 -0.015 0.000 1.479 72 I CB 0.042 38.036 38.000 -0.010 0.000 1.105 72 I HN 0.206 nan 8.210 nan 0.000 0.447 73 L N 2.783 123.987 121.223 -0.033 0.000 2.325 73 L HA 0.576 4.940 4.340 0.041 0.000 0.281 73 L C -1.078 175.769 176.870 -0.039 0.000 1.004 73 L CA -0.502 54.311 54.840 -0.045 0.000 0.823 73 L CB 0.928 42.949 42.059 -0.064 0.000 1.236 73 L HN -0.013 nan 8.230 nan 0.000 0.415 74 K N 4.604 124.981 120.400 -0.038 0.000 2.259 74 K HA 0.424 4.769 4.320 0.041 0.000 0.252 74 K C -1.038 175.538 176.600 -0.039 0.000 0.936 74 K CA -0.668 55.599 56.287 -0.033 0.000 0.810 74 K CB 2.196 34.680 32.500 -0.027 0.000 1.143 74 K HN 0.556 nan 8.250 nan 0.000 0.427 75 E N 1.438 121.615 120.200 -0.038 0.000 2.229 75 E HA 0.285 4.660 4.350 0.041 0.000 0.283 75 E C 0.228 176.801 176.600 -0.045 0.000 1.030 75 E CA -0.285 56.086 56.400 -0.047 0.000 0.836 75 E CB 1.552 31.225 29.700 -0.045 0.000 1.068 75 E HN 0.756 nan 8.360 nan 0.000 0.401 76 G N 1.824 110.589 108.800 -0.058 0.000 3.039 76 G HA2 0.086 4.071 3.960 0.041 0.000 0.159 76 G HA3 0.086 4.071 3.960 0.041 0.000 0.159 76 G C -0.826 174.044 174.900 -0.050 0.000 1.284 76 G CA -0.536 44.543 45.100 -0.036 0.000 0.996 76 G HN 0.499 nan 8.290 nan 0.000 0.592 77 Y N 1.178 121.400 120.300 -0.130 0.000 2.805 77 Y HA 0.294 4.868 4.550 0.041 0.000 0.331 77 Y C 1.382 177.100 175.900 -0.303 0.000 1.241 77 Y CA 0.789 58.786 58.100 -0.173 0.000 1.546 77 Y CB 0.123 38.491 38.460 -0.153 0.000 1.248 77 Y HN 1.304 nan 8.280 nan 0.000 0.559 78 G N 3.618 111.764 108.800 -1.090 0.000 2.187 78 G HA2 -0.101 3.884 3.960 0.041 0.000 0.261 78 G HA3 -0.101 3.884 3.960 0.041 0.000 0.261 78 G C 1.123 175.639 174.900 -0.640 0.000 1.000 78 G CA 0.970 45.256 45.100 -1.357 0.000 0.718 78 G HN 2.203 nan 8.290 nan 0.000 0.519 79 G N -1.223 107.374 108.800 -0.339 0.000 2.179 79 G HA2 -0.266 3.718 3.960 0.041 0.000 0.260 79 G HA3 -0.266 3.718 3.960 0.041 0.000 0.260 79 G C 0.515 175.332 174.900 -0.140 0.000 0.977 79 G CA 0.329 45.327 45.100 -0.169 0.000 0.641 79 G HN 1.487 nan 8.290 nan 0.000 0.533 80 I N 1.752 122.207 120.570 -0.193 0.000 2.742 80 I HA 0.091 4.285 4.170 0.041 0.000 0.287 80 I C 1.233 177.301 176.117 -0.081 0.000 1.186 80 I CA 0.189 61.419 61.300 -0.115 0.000 1.417 80 I CB 0.246 38.168 38.000 -0.130 0.000 1.377 80 I HN 0.115 nan 8.210 nan 0.000 0.556 81 R N 5.578 126.042 120.500 -0.060 0.000 2.298 81 R HA 0.402 4.767 4.340 0.041 0.000 0.310 81 R C -1.018 175.244 176.300 -0.063 0.000 1.068 81 R CA -0.453 55.610 56.100 -0.062 0.000 0.957 81 R CB 0.630 30.889 30.300 -0.068 0.000 1.003 81 R HN 0.594 nan 8.270 nan 0.000 0.454 82 C N 3.210 122.475 119.300 -0.059 0.000 2.417 82 C HA 0.722 5.207 4.460 0.041 0.000 0.324 82 C C -0.035 174.926 174.990 -0.048 0.000 1.240 82 C CA -0.624 58.362 59.018 -0.053 0.000 1.632 82 C CB 1.281 28.993 27.740 -0.047 0.000 2.241 82 C HN 0.546 nan 8.230 nan 0.000 0.499 83 V N 2.364 122.252 119.914 -0.042 0.000 3.114 83 V HA 0.602 4.747 4.120 0.041 0.000 0.308 83 V C -1.029 175.060 176.094 -0.009 0.000 1.168 83 V CA -0.604 61.679 62.300 -0.029 0.000 1.015 83 V CB 2.273 34.074 31.823 -0.037 0.000 1.050 83 V HN 0.789 nan 8.190 nan 0.000 0.433 84 E N 0.836 121.038 120.200 0.003 0.000 2.241 84 E HA 0.426 4.801 4.350 0.041 0.000 0.263 84 E C 0.200 176.818 176.600 0.031 0.000 0.882 84 E CA -0.384 56.026 56.400 0.017 0.000 0.769 84 E CB 2.278 31.983 29.700 0.009 0.000 1.185 84 E HN 0.585 nan 8.360 nan 0.000 0.415 85 S N 1.642 117.372 115.700 0.050 0.000 2.351 85 S HA 0.015 4.510 4.470 0.041 0.000 0.220 85 S C 0.876 175.501 174.600 0.041 0.000 1.035 85 S CA 1.291 59.525 58.200 0.056 0.000 1.031 85 S CB -0.149 63.097 63.200 0.076 0.000 0.928 85 S HN 0.862 nan 8.310 nan 0.000 0.433 86 G N -0.409 108.416 108.800 0.043 0.000 2.697 86 G HA2 0.270 4.255 3.960 0.041 0.000 0.686 86 G HA3 0.270 4.255 3.960 0.041 0.000 0.686 86 G C -0.137 174.789 174.900 0.043 0.000 1.179 86 G CA -0.692 44.429 45.100 0.036 0.000 0.765 86 G HN 0.671 nan 8.290 nan 0.000 0.649 87 G N 1.168 109.995 108.800 0.044 0.000 2.563 87 G HA2 0.835 4.820 3.960 0.041 0.000 0.283 87 G HA3 0.835 4.820 3.960 0.041 0.000 0.283 87 G C -1.723 173.197 174.900 0.033 0.000 1.309 87 G CA -0.367 44.766 45.100 0.053 0.000 1.022 87 G HN 0.788 nan 8.290 nan 0.000 0.501 88 P HA 0.272 nan 4.420 nan 0.000 0.281 88 P C -0.567 176.743 177.300 0.017 0.000 1.249 88 P CA -0.561 62.547 63.100 0.014 0.000 0.810 88 P CB 1.466 33.170 31.700 0.007 0.000 1.008 89 E N 3.140 123.346 120.200 0.010 0.000 2.729 89 E HA 0.033 4.407 4.350 0.041 0.000 0.246 89 E C -2.041 174.568 176.600 0.015 0.000 0.984 89 E CA -1.155 55.252 56.400 0.011 0.000 0.951 89 E CB -0.969 28.735 29.700 0.007 0.000 0.914 89 E HN 0.262 nan 8.360 nan 0.000 0.509 90 P HA -0.006 nan 4.420 nan 0.000 0.260 90 P C 0.504 177.814 177.300 0.018 0.000 1.172 90 P CA 1.470 64.582 63.100 0.020 0.000 0.760 90 P CB 0.597 32.308 31.700 0.019 0.000 0.773 91 G N 1.298 110.111 108.800 0.021 0.000 2.179 91 G HA2 -0.205 3.779 3.960 0.041 0.000 0.260 91 G HA3 -0.205 3.779 3.960 0.041 0.000 0.260 91 G C 0.077 174.986 174.900 0.015 0.000 0.977 91 G CA 0.196 45.307 45.100 0.018 0.000 0.641 91 G HN 0.551 nan 8.290 nan 0.000 0.533 92 V N -0.945 118.976 119.914 0.012 0.000 3.159 92 V HA 0.943 5.087 4.120 0.041 0.000 0.308 92 V C 0.897 176.993 176.094 0.004 0.000 1.190 92 V CA 0.050 62.355 62.300 0.007 0.000 1.037 92 V CB 1.361 33.187 31.823 0.006 0.000 1.060 92 V HN 2.174 nan 8.190 nan 0.000 0.437 93 G N -0.007 108.791 108.800 -0.002 0.000 2.781 93 G HA2 -0.024 3.960 3.960 0.041 0.000 0.683 93 G HA3 -0.024 3.960 3.960 0.041 0.000 0.683 93 G C -0.607 174.281 174.900 -0.020 0.000 1.390 93 G CA -0.114 44.980 45.100 -0.011 0.000 0.850 93 G HN 1.674 nan 8.290 nan 0.000 0.557 94 C N 1.277 120.553 119.300 -0.040 0.000 2.431 94 C HA 0.816 5.300 4.460 0.041 0.000 0.321 94 C C 1.788 176.709 174.990 -0.115 0.000 1.202 94 C CA 0.479 59.451 59.018 -0.076 0.000 1.398 94 C CB 0.674 28.366 27.740 -0.080 0.000 2.047 94 C HN 2.187 nan 8.230 nan 0.000 0.465 95 A N 4.365 127.081 122.820 -0.173 0.000 1.865 95 A HA 0.053 4.398 4.320 0.041 0.000 0.217 95 A C 2.202 179.598 177.584 -0.313 0.000 1.191 95 A CA 2.431 54.334 52.037 -0.223 0.000 0.623 95 A CB -1.343 17.475 19.000 -0.304 0.000 0.826 95 A HN 1.583 nan 8.150 nan 0.000 0.444 96 G N -0.532 107.987 108.800 -0.468 0.000 2.513 96 G HA2 -0.319 3.665 3.960 0.041 0.000 0.219 96 G HA3 -0.319 3.665 3.960 0.041 0.000 0.219 96 G C 1.712 176.506 174.900 -0.176 0.000 1.160 96 G CA 1.104 45.998 45.100 -0.343 0.000 0.767 96 G HN 0.421 nan 8.290 nan 0.000 0.571 97 R N 0.432 120.851 120.500 -0.135 0.000 2.081 97 R HA -0.060 4.304 4.340 0.041 0.000 0.235 97 R C 2.867 179.132 176.300 -0.058 0.000 1.131 97 R CA 1.316 57.367 56.100 -0.081 0.000 0.960 97 R CB -1.341 28.922 30.300 -0.061 0.000 0.856 97 R HN 0.380 nan 8.270 nan 0.000 0.436 98 G N 0.531 109.297 108.800 -0.057 0.000 2.471 98 G HA2 -0.152 3.832 3.960 0.041 0.000 0.219 98 G HA3 -0.152 3.832 3.960 0.041 0.000 0.219 98 G C 1.567 176.462 174.900 -0.009 0.000 1.125 98 G CA 0.128 45.213 45.100 -0.025 0.000 0.775 98 G HN 0.226 nan 8.290 nan 0.000 0.548 99 I N 0.832 121.387 120.570 -0.025 0.000 2.439 99 I HA -0.094 4.101 4.170 0.041 0.000 0.251 99 I C 2.323 178.448 176.117 0.012 0.000 1.139 99 I CA 0.288 61.594 61.300 0.010 0.000 1.438 99 I CB -0.028 37.968 38.000 -0.007 0.000 1.085 99 I HN 0.068 nan 8.210 nan 0.000 0.427 100 I N 0.507 121.064 120.570 -0.022 0.000 2.163 100 I HA -0.229 3.966 4.170 0.041 0.000 0.240 100 I C 2.610 178.732 176.117 0.007 0.000 1.081 100 I CA 1.650 62.938 61.300 -0.020 0.000 1.353 100 I CB -1.931 36.045 38.000 -0.041 0.000 1.054 100 I HN 0.205 nan 8.210 nan 0.000 0.407 101 T N 1.560 116.117 114.554 0.005 0.000 2.597 101 T HA -0.195 4.180 4.350 0.041 0.000 0.267 101 T C 2.140 176.862 174.700 0.037 0.000 1.053 101 T CA 2.373 64.482 62.100 0.015 0.000 1.165 101 T CB -0.441 68.432 68.868 0.009 0.000 0.863 101 T HN 0.349 nan 8.240 nan 0.000 0.427 102 S N 1.351 117.079 115.700 0.047 0.000 2.359 102 S HA -0.051 4.443 4.470 0.041 0.000 0.224 102 S C 2.104 176.768 174.600 0.108 0.000 1.035 102 S CA 1.141 59.383 58.200 0.068 0.000 1.018 102 S CB -0.566 62.678 63.200 0.074 0.000 0.876 102 S HN 0.415 nan 8.310 nan 0.000 0.448 103 I N 2.307 122.960 120.570 0.138 0.000 2.226 103 I HA -0.204 3.990 4.170 0.041 0.000 0.245 103 I C 2.046 178.275 176.117 0.186 0.000 1.100 103 I CA 0.979 62.409 61.300 0.217 0.000 1.374 103 I CB -0.477 37.641 38.000 0.196 0.000 1.057 103 I HN 0.254 nan 8.210 nan 0.000 0.413 104 N N 0.402 119.164 118.700 0.103 0.000 2.188 104 N HA -0.172 4.593 4.740 0.041 0.000 0.184 104 N C 1.760 177.321 175.510 0.084 0.000 1.018 104 N CA 1.186 54.281 53.050 0.076 0.000 0.858 104 N CB -0.295 38.214 38.487 0.036 0.000 0.989 104 N HN 0.239 nan 8.380 nan 0.000 0.426 105 M N 0.785 120.430 119.600 0.075 0.000 2.254 105 M HA 0.091 4.596 4.480 0.041 0.000 0.265 105 M C 1.720 178.062 176.300 0.070 0.000 1.066 105 M CA 0.936 56.271 55.300 0.058 0.000 1.123 105 M CB -0.338 32.287 32.600 0.041 0.000 1.388 105 M HN 0.032 nan 8.290 nan 0.000 0.425 106 L N -0.534 120.752 121.223 0.105 0.000 2.005 106 L HA -0.222 4.142 4.340 0.041 0.000 0.207 106 L C 2.180 179.145 176.870 0.158 0.000 1.072 106 L CA 1.596 56.488 54.840 0.086 0.000 0.744 106 L CB -0.700 41.404 42.059 0.074 0.000 0.895 106 L HN 0.339 nan 8.230 nan 0.000 0.433 107 E N -0.345 120.042 120.200 0.312 0.000 2.038 107 E HA -0.330 4.044 4.350 0.041 0.000 0.195 107 E C 2.076 178.766 176.600 0.150 0.000 1.000 107 E CA 1.249 57.835 56.400 0.311 0.000 0.803 107 E CB -0.323 29.486 29.700 0.182 0.000 0.750 107 E HN 0.450 nan 8.360 nan 0.000 0.448 108 Q N 0.862 120.722 119.800 0.100 0.000 2.152 108 Q HA -0.184 4.180 4.340 0.041 0.000 0.206 108 Q C 1.906 177.934 176.000 0.048 0.000 0.985 108 Q CA 1.216 57.055 55.803 0.060 0.000 0.863 108 Q CB -0.024 28.741 28.738 0.045 0.000 0.904 108 Q HN 0.360 nan 8.270 nan 0.000 0.422 109 L N -0.248 121.002 121.223 0.045 0.000 2.627 109 L HA 0.183 4.548 4.340 0.041 0.000 0.232 109 L C 0.980 177.862 176.870 0.020 0.000 1.150 109 L CA 0.301 55.155 54.840 0.023 0.000 0.917 109 L CB -0.182 41.883 42.059 0.010 0.000 1.104 109 L HN 0.405 nan 8.230 nan 0.000 0.445 110 G N 0.607 109.434 108.800 0.045 0.000 2.295 110 G HA2 -0.330 3.655 3.960 0.041 0.000 0.287 110 G HA3 -0.330 3.655 3.960 0.041 0.000 0.287 110 G C 0.970 175.879 174.900 0.014 0.000 1.055 110 G CA 0.410 45.541 45.100 0.050 0.000 0.922 110 G HN 0.487 nan 8.290 nan 0.000 0.503 111 A N -0.924 121.874 122.820 -0.037 0.000 2.066 111 A HA 0.271 4.616 4.320 0.041 0.000 0.218 111 A C 1.196 178.612 177.584 -0.281 0.000 1.157 111 A CA 1.078 52.998 52.037 -0.195 0.000 0.670 111 A CB -0.112 18.694 19.000 -0.324 0.000 0.804 111 A HN 0.715 nan 8.150 nan 0.000 0.453 112 Y N 2.369 122.674 120.300 0.009 0.000 2.851 112 Y HA 0.188 4.762 4.550 0.040 0.000 0.369 112 Y C 1.231 177.132 175.900 0.002 0.000 1.226 112 Y CA 0.065 58.170 58.100 0.007 0.000 1.949 112 Y CB -0.917 37.551 38.460 0.014 0.000 2.059 112 Y HN 0.253 nan 8.280 nan 0.000 0.420 113 T N -3.546 111.043 114.554 0.059 0.000 2.916 113 T HA -0.012 4.363 4.350 0.041 0.000 0.303 113 T C 0.816 175.544 174.700 0.045 0.000 1.025 113 T CA -0.830 61.294 62.100 0.041 0.000 1.142 113 T CB 0.838 69.709 68.868 0.006 0.000 0.947 113 T HN 0.345 nan 8.240 nan 0.000 0.544 114 D N 1.605 122.027 120.400 0.036 0.000 2.417 114 D HA -0.084 4.581 4.640 0.041 0.000 0.225 114 D C 1.375 177.685 176.300 0.017 0.000 0.983 114 D CA 0.872 54.886 54.000 0.024 0.000 0.949 114 D CB -0.094 40.715 40.800 0.016 0.000 0.879 114 D HN 0.855 nan 8.370 nan 0.000 0.520 115 D N -0.565 119.846 120.400 0.018 0.000 2.379 115 D HA -0.057 4.608 4.640 0.041 0.000 0.208 115 D C 0.768 177.083 176.300 0.024 0.000 1.065 115 D CA -0.247 53.763 54.000 0.016 0.000 0.848 115 D CB -0.165 40.643 40.800 0.014 0.000 0.949 115 D HN 0.174 nan 8.370 nan 0.000 0.509 116 L N 1.665 122.906 121.223 0.030 0.000 2.477 116 L HA 0.032 4.397 4.340 0.041 0.000 0.272 116 L C 0.855 177.741 176.870 0.027 0.000 1.157 116 L CA 0.008 54.875 54.840 0.045 0.000 0.889 116 L CB 0.768 42.865 42.059 0.062 0.000 1.158 116 L HN -0.172 nan 8.230 nan 0.000 0.473 117 D N 2.362 122.798 120.400 0.060 0.000 2.301 117 D HA 0.035 4.700 4.640 0.041 0.000 0.206 117 D C -0.418 175.754 176.300 -0.213 0.000 0.979 117 D CA 1.181 55.167 54.000 -0.023 0.000 0.874 117 D CB 0.391 41.261 40.800 0.116 0.000 0.968 117 D HN 0.305 nan 8.370 nan 0.000 0.510 118 Y N -1.067 119.250 120.300 0.030 0.000 2.571 118 Y HA 0.417 4.990 4.550 0.040 0.000 0.341 118 Y C -0.717 175.183 175.900 -0.001 0.000 1.076 118 Y CA -1.046 57.042 58.100 -0.020 0.000 1.029 118 Y CB 2.490 40.977 38.460 0.044 0.000 1.308 118 Y HN -0.373 nan 8.280 nan 0.000 0.461 119 V N 3.396 123.363 119.914 0.089 0.000 2.760 119 V HA 0.689 4.834 4.120 0.041 0.000 0.309 119 V C -1.974 174.048 176.094 -0.121 0.000 1.077 119 V CA -0.845 61.472 62.300 0.027 0.000 0.910 119 V CB 1.533 33.383 31.823 0.044 0.000 1.008 119 V HN 0.601 nan 8.190 nan 0.000 0.424 120 F N 5.540 125.402 119.950 -0.146 0.000 2.540 120 F HA 0.658 5.209 4.527 0.039 0.000 0.317 120 F C -0.923 174.719 175.800 -0.263 0.000 1.104 120 F CA -0.549 57.402 58.000 -0.082 0.000 0.913 120 F CB 2.170 41.161 39.000 -0.015 0.000 1.170 120 F HN 0.422 nan 8.300 nan 0.000 0.450 121 Y N 1.057 121.523 120.300 0.275 0.000 2.328 121 Y HA 0.306 4.887 4.550 0.051 0.000 0.337 121 Y C -0.351 175.607 175.900 0.095 0.000 0.966 121 Y CA -1.079 57.110 58.100 0.148 0.000 1.136 121 Y CB 1.208 39.730 38.460 0.104 0.000 1.170 121 Y HN 0.400 nan 8.280 nan 0.000 0.470 122 D N 3.531 124.020 120.400 0.149 0.000 2.411 122 D HA 0.388 5.053 4.640 0.041 0.000 0.225 122 D C -1.157 175.123 176.300 -0.034 0.000 1.156 122 D CA -0.049 53.977 54.000 0.043 0.000 0.874 122 D CB 0.640 41.446 40.800 0.009 0.000 1.034 122 D HN 0.231 nan 8.370 nan 0.000 0.502 123 V N 4.006 123.793 119.914 -0.211 0.000 2.513 123 V HA 0.328 4.472 4.120 0.041 0.000 0.299 123 V C 0.142 176.012 176.094 -0.373 0.000 1.035 123 V CA -1.189 60.889 62.300 -0.371 0.000 0.889 123 V CB 1.576 32.852 31.823 -0.910 0.000 0.988 123 V HN 0.432 nan 8.190 nan 0.000 0.440 124 L N 3.665 124.691 121.223 -0.329 0.000 2.416 124 L HA 0.573 4.938 4.340 0.041 0.000 0.272 124 L C 1.056 177.688 176.870 -0.398 0.000 1.161 124 L CA 0.887 55.479 54.840 -0.414 0.000 0.845 124 L CB 1.082 42.739 42.059 -0.669 0.000 1.119 124 L HN 0.776 nan 8.230 nan 0.000 0.464 125 G N 2.467 111.171 108.800 -0.160 0.000 3.774 125 G HA2 0.062 4.047 3.960 0.041 0.000 0.287 125 G HA3 0.062 4.047 3.960 0.041 0.000 0.287 125 G C 0.620 175.500 174.900 -0.033 0.000 1.030 125 G CA -0.114 45.002 45.100 0.027 0.000 0.824 125 G HN 0.697 nan 8.290 nan 0.000 0.518 126 D N 0.496 120.813 120.400 -0.139 0.000 2.103 126 D HA -0.047 4.618 4.640 0.041 0.000 0.199 126 D C 1.090 177.388 176.300 -0.003 0.000 0.978 126 D CA 1.032 54.996 54.000 -0.059 0.000 0.829 126 D CB 0.324 41.077 40.800 -0.079 0.000 0.981 126 D HN 0.144 nan 8.370 nan 0.000 0.464 127 V N 1.804 121.702 119.914 -0.026 0.000 2.347 127 V HA 0.197 4.342 4.120 0.041 0.000 0.280 127 V C 0.378 176.588 176.094 0.192 0.000 1.021 127 V CA -0.606 61.767 62.300 0.123 0.000 0.847 127 V CB 2.046 34.005 31.823 0.226 0.000 0.990 127 V HN -0.206 nan 8.190 nan 0.000 0.444 128 V N 4.923 124.930 119.914 0.156 0.000 2.096 128 V HA 0.124 4.269 4.120 0.041 0.000 0.259 128 V C 0.660 176.854 176.094 0.167 0.000 1.420 128 V CA -0.304 62.095 62.300 0.165 0.000 1.336 128 V CB -0.645 31.222 31.823 0.073 0.000 1.394 128 V HN 1.087 nan 8.190 nan 0.000 0.494 129 C N 0.567 120.006 119.300 0.231 0.000 2.484 129 C HA 0.823 5.307 4.460 0.041 0.000 0.409 129 C C 2.110 177.186 174.990 0.144 0.000 1.434 129 C CA 0.081 59.199 59.018 0.165 0.000 1.913 129 C CB 0.887 28.723 27.740 0.160 0.000 2.028 129 C HN 0.605 nan 8.230 nan 0.000 0.516 130 G N 0.019 108.874 108.800 0.091 0.000 2.471 130 G HA2 0.195 4.180 3.960 0.041 0.000 0.219 130 G HA3 0.195 4.180 3.960 0.041 0.000 0.219 130 G C 1.398 176.299 174.900 0.001 0.000 1.125 130 G CA 0.993 46.134 45.100 0.068 0.000 0.775 130 G HN 1.213 nan 8.290 nan 0.000 0.548 131 G N 0.605 109.374 108.800 -0.053 0.000 2.404 131 G HA2 -0.113 3.872 3.960 0.041 0.000 0.215 131 G HA3 -0.113 3.872 3.960 0.041 0.000 0.215 131 G C 1.463 176.174 174.900 -0.314 0.000 1.174 131 G CA 0.513 45.483 45.100 -0.218 0.000 0.780 131 G HN 0.328 nan 8.290 nan 0.000 0.537 132 F N 1.488 121.490 119.950 0.086 0.000 2.407 132 F HA 0.263 4.821 4.527 0.052 0.000 0.299 132 F C 2.729 178.655 175.800 0.210 0.000 1.097 132 F CA 0.452 58.537 58.000 0.142 0.000 1.422 132 F CB 0.060 39.172 39.000 0.187 0.000 1.067 132 F HN 0.221 nan 8.300 nan 0.000 0.539 133 A N -0.355 122.600 122.820 0.225 0.000 2.238 133 A HA 0.013 4.358 4.320 0.041 0.000 0.208 133 A C 2.102 179.665 177.584 -0.035 0.000 1.177 133 A CA 0.275 52.384 52.037 0.120 0.000 0.804 133 A CB -0.593 18.471 19.000 0.107 0.000 0.823 133 A HN 0.120 nan 8.150 nan 0.000 0.482 134 M N 0.101 119.677 119.600 -0.040 0.000 2.088 134 M HA -0.166 4.339 4.480 0.041 0.000 0.256 134 M C -0.430 175.773 176.300 -0.162 0.000 1.071 134 M CA 2.033 57.261 55.300 -0.120 0.000 1.097 134 M CB -2.555 29.977 32.600 -0.114 0.000 1.315 134 M HN 0.123 nan 8.290 nan 0.000 0.406 135 P HA -0.079 nan 4.420 nan 0.000 0.218 135 P C 1.711 178.879 177.300 -0.219 0.000 1.148 135 P CA 1.199 64.144 63.100 -0.259 0.000 0.822 135 P CB -0.137 31.348 31.700 -0.359 0.000 0.784 136 I N -1.164 119.310 120.570 -0.161 0.000 2.235 136 I HA -0.155 4.040 4.170 0.041 0.000 0.241 136 I C 2.712 178.611 176.117 -0.363 0.000 1.085 136 I CA 1.036 62.221 61.300 -0.192 0.000 1.378 136 I CB -0.362 37.552 38.000 -0.144 0.000 1.076 136 I HN -0.200 nan 8.210 nan 0.000 0.415 137 R N 1.114 121.239 120.500 -0.624 0.000 2.091 137 R HA -0.180 4.184 4.340 0.041 0.000 0.238 137 R C 1.695 177.779 176.300 -0.360 0.000 1.136 137 R CA 1.485 57.102 56.100 -0.805 0.000 0.959 137 R CB -0.044 29.758 30.300 -0.830 0.000 0.856 137 R HN 0.296 nan 8.270 nan 0.000 0.437 138 E N -0.744 119.299 120.200 -0.262 0.000 2.511 138 E HA 0.017 4.392 4.350 0.041 0.000 0.196 138 E C 0.965 177.474 176.600 -0.152 0.000 1.066 138 E CA 0.795 57.090 56.400 -0.174 0.000 0.871 138 E CB 0.482 30.091 29.700 -0.152 0.000 0.863 138 E HN 0.670 nan 8.360 nan 0.000 0.520 139 G N 1.942 110.645 108.800 -0.161 0.000 2.159 139 G HA2 -0.317 3.668 3.960 0.041 0.000 0.256 139 G HA3 -0.317 3.668 3.960 0.041 0.000 0.256 139 G C 1.122 175.944 174.900 -0.130 0.000 0.977 139 G CA 0.682 45.706 45.100 -0.125 0.000 0.652 139 G HN 0.138 nan 8.290 nan 0.000 0.531 140 K N 0.286 120.581 120.400 -0.176 0.000 2.062 140 K HA 0.346 4.691 4.320 0.041 0.000 0.205 140 K C 1.446 177.973 176.600 -0.122 0.000 1.051 140 K CA 1.449 57.618 56.287 -0.196 0.000 0.941 140 K CB -0.370 31.895 32.500 -0.391 0.000 0.719 140 K HN 1.117 nan 8.250 nan 0.000 0.440 141 A N 1.897 124.625 122.820 -0.155 0.000 2.273 141 A HA 0.342 4.687 4.320 0.041 0.000 0.315 141 A C 0.551 178.131 177.584 -0.007 0.000 1.256 141 A CA -0.572 51.459 52.037 -0.010 0.000 0.851 141 A CB 0.960 19.975 19.000 0.025 0.000 1.172 141 A HN 0.040 nan 8.150 nan 0.000 0.508 142 Q N 0.977 120.779 119.800 0.004 0.000 2.394 142 Q HA 0.103 4.468 4.340 0.041 0.000 0.218 142 Q C 0.100 176.084 176.000 -0.026 0.000 0.907 142 Q CA 0.646 56.429 55.803 -0.033 0.000 0.919 142 Q CB 0.741 29.435 28.738 -0.074 0.000 1.051 142 Q HN 0.879 nan 8.270 nan 0.000 0.538 143 E N 1.170 121.377 120.200 0.012 0.000 2.129 143 E HA 0.341 4.715 4.350 0.041 0.000 0.268 143 E C -0.983 175.660 176.600 0.072 0.000 0.900 143 E CA -0.256 56.169 56.400 0.043 0.000 0.755 143 E CB 0.899 30.652 29.700 0.087 0.000 1.117 143 E HN -0.046 nan 8.360 nan 0.000 0.410 144 I N 4.162 124.701 120.570 -0.051 0.000 2.530 144 I HA 0.362 4.557 4.170 0.041 0.000 0.297 144 I C -0.839 175.090 176.117 -0.313 0.000 1.011 144 I CA -0.798 60.502 61.300 -0.001 0.000 1.107 144 I CB 1.087 39.107 38.000 0.034 0.000 1.285 144 I HN 0.562 nan 8.210 nan 0.000 0.436 145 Y N 4.627 125.074 120.300 0.246 0.000 2.425 145 Y HA 0.560 5.136 4.550 0.042 0.000 0.344 145 Y C 0.017 176.045 175.900 0.214 0.000 0.969 145 Y CA -0.629 57.597 58.100 0.210 0.000 1.052 145 Y CB 2.186 40.778 38.460 0.220 0.000 1.215 145 Y HN 0.301 nan 8.280 nan 0.000 0.451 146 I N 3.643 124.370 120.570 0.261 0.000 2.377 146 I HA 0.422 4.617 4.170 0.041 0.000 0.293 146 I C -0.754 175.478 176.117 0.192 0.000 0.987 146 I CA -1.059 60.374 61.300 0.222 0.000 1.185 146 I CB 1.442 39.543 38.000 0.169 0.000 1.341 146 I HN 0.239 nan 8.210 nan 0.000 0.455 147 V N 5.567 125.573 119.914 0.154 0.000 2.439 147 V HA 0.791 4.936 4.120 0.041 0.000 0.282 147 V C 0.252 176.372 176.094 0.043 0.000 1.039 147 V CA -0.189 62.168 62.300 0.096 0.000 0.913 147 V CB 1.346 33.214 31.823 0.076 0.000 0.983 147 V HN 0.901 nan 8.190 nan 0.000 0.460 148 A N 3.776 126.596 122.820 -0.001 0.000 2.587 148 A HA 0.928 5.273 4.320 0.041 0.000 0.293 148 A C -0.395 177.139 177.584 -0.084 0.000 1.087 148 A CA -0.267 51.731 52.037 -0.065 0.000 0.692 148 A CB 2.140 21.050 19.000 -0.151 0.000 1.291 148 A HN 0.982 nan 8.150 nan 0.000 0.407 149 S N -0.485 115.158 115.700 -0.096 0.000 2.689 149 S HA 0.674 5.169 4.470 0.041 0.000 0.306 149 S C 0.628 175.173 174.600 -0.092 0.000 1.104 149 S CA -0.072 58.079 58.200 -0.082 0.000 0.973 149 S CB 1.428 64.591 63.200 -0.061 0.000 1.121 149 S HN 1.926 nan 8.310 nan 0.000 0.523 150 G N 0.327 109.099 108.800 -0.045 0.000 3.397 150 G HA2 0.337 4.322 3.960 0.041 0.000 0.248 150 G HA3 0.337 4.322 3.960 0.041 0.000 0.248 150 G C -0.287 174.592 174.900 -0.034 0.000 1.284 150 G CA -0.359 44.720 45.100 -0.035 0.000 1.570 150 G HN 0.697 nan 8.290 nan 0.000 0.587 151 E N -0.415 119.751 120.200 -0.056 0.000 2.212 151 E HA 0.343 4.718 4.350 0.041 0.000 0.268 151 E C 0.908 177.482 176.600 -0.044 0.000 0.902 151 E CA -1.029 55.350 56.400 -0.035 0.000 0.779 151 E CB 1.921 31.606 29.700 -0.025 0.000 1.172 151 E HN 0.019 nan 8.360 nan 0.000 0.409 152 M N 2.341 121.932 119.600 -0.016 0.000 2.088 152 M HA -0.224 4.281 4.480 0.041 0.000 0.256 152 M C 1.436 177.756 176.300 0.035 0.000 1.071 152 M CA 2.159 57.462 55.300 0.006 0.000 1.097 152 M CB -0.111 32.495 32.600 0.009 0.000 1.315 152 M HN 0.606 nan 8.290 nan 0.000 0.406 153 M N -0.505 119.107 119.600 0.020 0.000 2.296 153 M HA -0.012 4.493 4.480 0.041 0.000 0.265 153 M C 2.235 178.585 176.300 0.084 0.000 1.064 153 M CA 1.614 56.949 55.300 0.058 0.000 1.109 153 M CB -1.965 30.645 32.600 0.018 0.000 1.396 153 M HN 0.521 nan 8.290 nan 0.000 0.430 154 A N -0.172 122.653 122.820 0.008 0.000 1.975 154 A HA 0.045 4.390 4.320 0.041 0.000 0.215 154 A C 2.285 179.810 177.584 -0.099 0.000 1.170 154 A CA 0.622 52.641 52.037 -0.031 0.000 0.656 154 A CB -0.500 18.462 19.000 -0.063 0.000 0.821 154 A HN 0.421 nan 8.150 nan 0.000 0.449 155 L N -1.971 119.155 121.223 -0.161 0.000 2.072 155 L HA -0.141 4.224 4.340 0.041 0.000 0.205 155 L C 2.560 179.401 176.870 -0.050 0.000 1.079 155 L CA 1.609 56.219 54.840 -0.382 0.000 0.752 155 L CB -0.603 41.212 42.059 -0.406 0.000 0.906 155 L HN 0.607 nan 8.230 nan 0.000 0.436 156 Y N 0.919 121.204 120.300 -0.026 0.000 2.145 156 Y HA -0.293 4.282 4.550 0.041 0.000 0.286 156 Y C 2.493 178.431 175.900 0.064 0.000 1.145 156 Y CA 1.460 59.590 58.100 0.050 0.000 1.148 156 Y CB -0.262 38.216 38.460 0.029 0.000 0.981 156 Y HN 0.101 nan 8.280 nan 0.000 0.507 157 A N 0.681 123.530 122.820 0.048 0.000 1.902 157 A HA -0.146 4.199 4.320 0.041 0.000 0.217 157 A C 2.445 180.017 177.584 -0.020 0.000 1.181 157 A CA 2.054 54.086 52.037 -0.007 0.000 0.623 157 A CB -1.588 17.454 19.000 0.069 0.000 0.818 157 A HN 0.642 nan 8.150 nan 0.000 0.443 158 A N 0.045 122.886 122.820 0.035 0.000 1.908 158 A HA -0.254 4.091 4.320 0.041 0.000 0.218 158 A C 2.077 179.767 177.584 0.176 0.000 1.181 158 A CA 1.838 53.953 52.037 0.130 0.000 0.627 158 A CB -0.848 18.253 19.000 0.169 0.000 0.818 158 A HN 0.711 nan 8.150 nan 0.000 0.445 159 N N -0.378 118.448 118.700 0.211 0.000 2.120 159 N HA -0.173 4.592 4.740 0.041 0.000 0.188 159 N C 1.755 177.216 175.510 -0.082 0.000 1.024 159 N CA 1.424 54.523 53.050 0.082 0.000 0.852 159 N CB -0.285 38.247 38.487 0.076 0.000 1.003 159 N HN 0.628 nan 8.380 nan 0.000 0.424 160 N N 0.610 119.197 118.700 -0.188 0.000 2.120 160 N HA -0.115 4.650 4.740 0.041 0.000 0.188 160 N C 1.967 177.413 175.510 -0.107 0.000 1.024 160 N CA 0.879 53.808 53.050 -0.201 0.000 0.852 160 N CB -0.021 38.291 38.487 -0.291 0.000 1.003 160 N HN 0.273 nan 8.380 nan 0.000 0.424 161 I N 0.818 121.341 120.570 -0.079 0.000 2.226 161 I HA -0.240 3.955 4.170 0.041 0.000 0.245 161 I C 2.228 178.277 176.117 -0.113 0.000 1.100 161 I CA 0.914 62.153 61.300 -0.101 0.000 1.374 161 I CB -0.173 37.779 38.000 -0.079 0.000 1.057 161 I HN 0.042 nan 8.210 nan 0.000 0.413 162 S N 0.448 116.103 115.700 -0.075 0.000 2.399 162 S HA -0.175 4.320 4.470 0.041 0.000 0.231 162 S C 1.903 176.452 174.600 -0.085 0.000 1.022 162 S CA 1.165 59.318 58.200 -0.078 0.000 0.983 162 S CB -0.182 62.975 63.200 -0.072 0.000 0.803 162 S HN 0.383 nan 8.310 nan 0.000 0.480 163 K N 0.847 121.194 120.400 -0.088 0.000 2.002 163 K HA -0.074 4.271 4.320 0.041 0.000 0.209 163 K C 2.468 179.014 176.600 -0.091 0.000 1.048 163 K CA 1.294 57.528 56.287 -0.088 0.000 0.930 163 K CB -0.665 31.783 32.500 -0.085 0.000 0.714 163 K HN 0.423 nan 8.250 nan 0.000 0.438 164 G N 1.513 110.270 108.800 -0.071 0.000 2.440 164 G HA2 -0.237 3.748 3.960 0.041 0.000 0.218 164 G HA3 -0.237 3.748 3.960 0.041 0.000 0.218 164 G C 1.538 176.441 174.900 0.005 0.000 1.154 164 G CA 0.759 45.841 45.100 -0.031 0.000 0.767 164 G HN 0.137 nan 8.290 nan 0.000 0.552 165 I N 0.295 120.844 120.570 -0.036 0.000 2.127 165 I HA -0.268 3.926 4.170 0.041 0.000 0.241 165 I C 2.881 178.987 176.117 -0.019 0.000 1.075 165 I CA 1.751 63.045 61.300 -0.010 0.000 1.334 165 I CB -0.353 37.610 38.000 -0.063 0.000 1.040 165 I HN 0.284 nan 8.210 nan 0.000 0.405 166 Q N 1.163 120.923 119.800 -0.067 0.000 2.133 166 Q HA -0.268 4.097 4.340 0.041 0.000 0.208 166 Q C 1.988 177.909 176.000 -0.132 0.000 0.991 166 Q CA 1.725 57.478 55.803 -0.084 0.000 0.867 166 Q CB 0.069 28.753 28.738 -0.090 0.000 0.911 166 Q HN 0.316 nan 8.270 nan 0.000 0.417 167 K N -0.421 119.840 120.400 -0.231 0.000 2.283 167 K HA -0.129 4.216 4.320 0.041 0.000 0.202 167 K C 1.421 177.710 176.600 -0.519 0.000 1.048 167 K CA 1.102 57.145 56.287 -0.408 0.000 0.948 167 K CB -0.045 32.094 32.500 -0.602 0.000 0.742 167 K HN 0.436 nan 8.250 nan 0.000 0.458 168 Y N -0.009 120.263 120.300 -0.047 0.000 2.458 168 Y HA 0.295 4.846 4.550 0.001 0.000 0.254 168 Y C 0.858 176.732 175.900 -0.043 0.000 1.120 168 Y CA -0.579 57.495 58.100 -0.045 0.000 1.282 168 Y CB 0.108 38.538 38.460 -0.050 0.000 1.109 168 Y HN -0.171 nan 8.280 nan 0.000 0.526 169 A N 1.383 124.229 122.820 0.043 0.000 2.544 169 A HA 0.478 4.823 4.320 0.041 0.000 0.301 169 A C 0.491 178.072 177.584 -0.005 0.000 1.368 169 A CA 0.270 52.317 52.037 0.018 0.000 1.045 169 A CB -0.486 18.512 19.000 -0.003 0.000 1.129 169 A HN 0.575 nan 8.150 nan 0.000 0.540 170 K N -0.053 120.352 120.400 0.008 0.000 3.085 170 K HA -0.140 4.205 4.320 0.041 0.000 0.269 170 K C 1.882 178.487 176.600 0.008 0.000 2.934 170 K CA 0.632 56.917 56.287 -0.004 0.000 1.518 170 K CB -0.962 31.524 32.500 -0.023 0.000 3.135 170 K HN 0.614 nan 8.250 nan 0.000 0.289 171 S N 1.333 117.046 115.700 0.022 0.000 2.359 171 S HA -0.069 4.425 4.470 0.041 0.000 0.223 171 S C 1.219 175.837 174.600 0.031 0.000 1.039 171 S CA 1.148 59.367 58.200 0.032 0.000 1.042 171 S CB -0.581 62.657 63.200 0.064 0.000 0.915 171 S HN 0.479 nan 8.310 nan 0.000 0.439 172 G N -0.640 108.190 108.800 0.051 0.000 2.705 172 G HA2 0.533 4.518 3.960 0.041 0.000 0.299 172 G HA3 0.533 4.518 3.960 0.041 0.000 0.299 172 G C 0.306 175.213 174.900 0.012 0.000 1.315 172 G CA -0.441 44.673 45.100 0.023 0.000 1.045 172 G HN 0.479 nan 8.290 nan 0.000 0.517 173 G N -0.858 107.936 108.800 -0.010 0.000 3.707 173 G HA2 0.366 4.351 3.960 0.041 0.000 0.286 173 G HA3 0.366 4.351 3.960 0.041 0.000 0.286 173 G C 0.210 175.097 174.900 -0.022 0.000 1.112 173 G CA -0.009 45.079 45.100 -0.019 0.000 0.861 173 G HN 0.632 nan 8.290 nan 0.000 0.534 174 V N 0.976 120.888 119.914 -0.003 0.000 2.740 174 V HA 0.532 4.677 4.120 0.041 0.000 0.303 174 V C -0.316 175.782 176.094 0.007 0.000 1.054 174 V CA -0.113 62.185 62.300 -0.003 0.000 1.106 174 V CB 0.896 32.726 31.823 0.012 0.000 0.957 174 V HN 0.325 nan 8.190 nan 0.000 0.486 175 R N 4.112 124.618 120.500 0.010 0.000 2.817 175 R HA 0.508 4.873 4.340 0.041 0.000 0.268 175 R C -1.537 174.777 176.300 0.022 0.000 1.027 175 R CA -0.961 55.161 56.100 0.037 0.000 0.928 175 R CB 1.542 31.905 30.300 0.105 0.000 1.228 175 R HN 0.630 nan 8.270 nan 0.000 0.469 176 L N 0.914 122.138 121.223 0.003 0.000 2.257 176 L HA 0.480 4.844 4.340 0.041 0.000 0.290 176 L C 0.952 177.760 176.870 -0.104 0.000 1.044 176 L CA 0.409 55.204 54.840 -0.074 0.000 0.810 176 L CB 1.369 43.388 42.059 -0.068 0.000 1.193 176 L HN 0.867 nan 8.230 nan 0.000 0.425 177 G N 2.881 111.485 108.800 -0.326 0.000 2.603 177 G HA2 0.479 4.464 3.960 0.041 0.000 0.214 177 G HA3 0.479 4.464 3.960 0.041 0.000 0.214 177 G C 0.488 175.243 174.900 -0.241 0.000 1.140 177 G CA 0.560 45.409 45.100 -0.418 0.000 0.800 177 G HN 1.137 nan 8.290 nan 0.000 0.533 178 G N -0.849 107.838 108.800 -0.188 0.000 2.336 178 G HA2 0.335 4.320 3.960 0.041 0.000 0.300 178 G HA3 0.335 4.320 3.960 0.041 0.000 0.300 178 G C -1.734 173.278 174.900 0.187 0.000 1.375 178 G CA -0.926 44.229 45.100 0.093 0.000 0.885 178 G HN 0.068 nan 8.290 nan 0.000 0.599 179 I N 0.468 121.150 120.570 0.186 0.000 2.460 179 I HA 0.553 4.748 4.170 0.041 0.000 0.298 179 I C 0.059 176.290 176.117 0.189 0.000 0.989 179 I CA -0.912 60.504 61.300 0.193 0.000 1.173 179 I CB 1.354 39.469 38.000 0.191 0.000 1.338 179 I HN 0.397 nan 8.210 nan 0.000 0.456 180 I N 4.886 125.560 120.570 0.174 0.000 2.389 180 I HA 0.262 4.457 4.170 0.041 0.000 0.288 180 I C -0.119 176.032 176.117 0.057 0.000 0.999 180 I CA -0.482 60.901 61.300 0.137 0.000 1.129 180 I CB 1.992 40.083 38.000 0.151 0.000 1.288 180 I HN 0.505 nan 8.210 nan 0.000 0.444 181 C N 6.486 125.791 119.300 0.009 0.000 2.415 181 C HA 0.278 4.763 4.460 0.041 0.000 0.369 181 C C 0.361 175.211 174.990 -0.234 0.000 1.279 181 C CA -0.325 58.636 59.018 -0.095 0.000 1.886 181 C CB -0.816 26.893 27.740 -0.053 0.000 2.468 181 C HN 0.757 nan 8.230 nan 0.000 0.553 182 N N 3.951 122.540 118.700 -0.185 0.000 2.609 182 N HA 0.108 4.873 4.740 0.041 0.000 0.234 182 N C -0.587 174.781 175.510 -0.237 0.000 1.001 182 N CA -0.101 52.837 53.050 -0.187 0.000 0.926 182 N CB 0.914 39.352 38.487 -0.081 0.000 1.130 182 N HN 0.736 nan 8.380 nan 0.000 0.510 183 S N 1.947 117.393 115.700 -0.422 0.000 2.515 183 S HA 0.063 4.558 4.470 0.041 0.000 0.285 183 S C 1.194 175.719 174.600 -0.125 0.000 1.265 183 S CA -0.055 57.965 58.200 -0.300 0.000 1.079 183 S CB 0.265 63.230 63.200 -0.391 0.000 0.877 183 S HN 0.487 nan 8.310 nan 0.000 0.493 184 R N 2.991 123.457 120.500 -0.057 0.000 2.393 184 R HA 0.187 4.552 4.340 0.041 0.000 0.244 184 R C 0.344 176.642 176.300 -0.004 0.000 0.920 184 R CA 0.142 56.224 56.100 -0.031 0.000 1.076 184 R CB -0.042 30.241 30.300 -0.027 0.000 1.119 184 R HN 0.806 nan 8.270 nan 0.000 0.524 185 K N -2.612 117.799 120.400 0.018 0.000 2.507 185 K HA 0.262 4.607 4.320 0.041 0.000 0.284 185 K C 0.501 177.138 176.600 0.062 0.000 1.038 185 K CA -0.786 55.522 56.287 0.036 0.000 0.903 185 K CB 0.873 33.395 32.500 0.037 0.000 1.531 185 K HN -0.302 nan 8.250 nan 0.000 0.430 186 V N 0.346 120.293 119.914 0.054 0.000 2.591 186 V HA -0.002 4.143 4.120 0.041 0.000 0.249 186 V C 1.056 177.197 176.094 0.078 0.000 1.053 186 V CA 1.465 63.801 62.300 0.061 0.000 1.068 186 V CB -0.423 31.423 31.823 0.039 0.000 0.689 186 V HN 0.758 nan 8.190 nan 0.000 0.462 187 A N 1.839 124.703 122.820 0.074 0.000 2.473 187 A HA 0.084 4.429 4.320 0.041 0.000 0.282 187 A C 0.548 178.210 177.584 0.130 0.000 1.163 187 A CA 0.035 52.119 52.037 0.079 0.000 0.827 187 A CB -0.945 18.093 19.000 0.063 0.000 1.098 187 A HN 0.604 nan 8.150 nan 0.000 0.515 188 N N 3.153 121.926 118.700 0.122 0.000 2.406 188 N HA -0.018 4.747 4.740 0.041 0.000 0.274 188 N C -0.006 175.576 175.510 0.119 0.000 1.249 188 N CA -0.199 52.936 53.050 0.143 0.000 0.951 188 N CB 0.358 38.808 38.487 -0.061 0.000 1.241 188 N HN 0.587 nan 8.380 nan 0.000 0.485 189 E N 3.339 123.685 120.200 0.244 0.000 2.296 189 E HA -0.101 4.274 4.350 0.041 0.000 0.196 189 E C 0.292 177.000 176.600 0.181 0.000 1.143 189 E CA -0.227 56.284 56.400 0.185 0.000 1.145 189 E CB -0.118 29.677 29.700 0.158 0.000 1.215 189 E HN 0.728 nan 8.360 nan 0.000 0.447 190 Y N 2.203 122.476 120.300 -0.045 0.000 2.128 190 Y HA -0.261 4.315 4.550 0.043 0.000 0.284 190 Y C 1.972 177.852 175.900 -0.033 0.000 1.154 190 Y CA 1.813 59.825 58.100 -0.146 0.000 1.149 190 Y CB 0.421 38.600 38.460 -0.469 0.000 0.976 190 Y HN 0.036 nan 8.280 nan 0.000 0.505 191 E N 0.023 120.332 120.200 0.181 0.000 2.072 191 E HA -0.197 4.177 4.350 0.041 0.000 0.191 191 E C 2.199 178.824 176.600 0.041 0.000 0.985 191 E CA 1.201 57.698 56.400 0.162 0.000 0.801 191 E CB -0.839 29.010 29.700 0.248 0.000 0.750 191 E HN 0.502 nan 8.360 nan 0.000 0.452 192 L N 0.997 122.271 121.223 0.083 0.000 1.970 192 L HA -0.168 4.197 4.340 0.041 0.000 0.212 192 L C 2.196 179.049 176.870 -0.029 0.000 1.071 192 L CA 1.566 56.439 54.840 0.055 0.000 0.751 192 L CB -0.751 41.360 42.059 0.087 0.000 0.889 192 L HN 0.073 nan 8.230 nan 0.000 0.432 193 L N -0.181 121.021 121.223 -0.036 0.000 2.042 193 L HA -0.252 4.112 4.340 0.041 0.000 0.210 193 L C 2.426 179.257 176.870 -0.065 0.000 1.076 193 L CA 2.160 56.978 54.840 -0.036 0.000 0.749 193 L CB -1.560 40.466 42.059 -0.054 0.000 0.893 193 L HN 0.471 nan 8.230 nan 0.000 0.432 194 D N -0.437 119.830 120.400 -0.221 0.000 2.144 194 D HA -0.125 4.540 4.640 0.041 0.000 0.199 194 D C 2.122 178.307 176.300 -0.191 0.000 0.984 194 D CA 1.313 55.175 54.000 -0.231 0.000 0.834 194 D CB 0.345 40.989 40.800 -0.260 0.000 0.955 194 D HN 0.245 nan 8.370 nan 0.000 0.465 195 A N -0.461 122.168 122.820 -0.317 0.000 1.898 195 A HA -0.083 4.262 4.320 0.041 0.000 0.216 195 A C 2.174 179.617 177.584 -0.236 0.000 1.181 195 A CA 1.029 52.760 52.037 -0.509 0.000 0.620 195 A CB -1.098 17.080 19.000 -1.370 0.000 0.819 195 A HN 0.390 nan 8.150 nan 0.000 0.442 196 F N 1.026 120.832 119.950 -0.239 0.000 2.134 196 F HA -0.054 4.495 4.527 0.037 0.000 0.299 196 F C 2.382 178.120 175.800 -0.103 0.000 1.097 196 F CA 1.348 59.270 58.000 -0.130 0.000 1.264 196 F CB -0.225 38.724 39.000 -0.084 0.000 1.001 196 F HN 0.235 nan 8.300 nan 0.000 0.479 197 A N 0.326 123.137 122.820 -0.014 0.000 1.898 197 A HA -0.104 4.241 4.320 0.041 0.000 0.214 197 A C 2.196 179.684 177.584 -0.160 0.000 1.183 197 A CA 1.413 53.397 52.037 -0.087 0.000 0.622 197 A CB -0.552 18.470 19.000 0.037 0.000 0.824 197 A HN 0.436 nan 8.150 nan 0.000 0.444 198 K N -0.431 119.887 120.400 -0.137 0.000 2.148 198 K HA -0.156 4.189 4.320 0.041 0.000 0.204 198 K C 1.976 178.489 176.600 -0.144 0.000 1.050 198 K CA 1.411 57.626 56.287 -0.120 0.000 0.942 198 K CB -0.059 32.380 32.500 -0.101 0.000 0.724 198 K HN 0.496 nan 8.250 nan 0.000 0.446 199 E N 1.470 121.553 120.200 -0.196 0.000 2.153 199 E HA -0.133 4.241 4.350 0.041 0.000 0.194 199 E C 1.601 178.069 176.600 -0.220 0.000 0.988 199 E CA 1.016 57.300 56.400 -0.193 0.000 0.811 199 E CB -0.117 29.455 29.700 -0.213 0.000 0.746 199 E HN 0.221 nan 8.360 nan 0.000 0.466 200 L N -1.304 119.739 121.223 -0.301 0.000 2.395 200 L HA 0.137 4.502 4.340 0.041 0.000 0.218 200 L C 1.537 178.311 176.870 -0.160 0.000 1.130 200 L CA 0.582 55.265 54.840 -0.261 0.000 0.826 200 L CB -0.107 41.761 42.059 -0.318 0.000 0.941 200 L HN 0.461 nan 8.230 nan 0.000 0.451 201 G N -0.866 107.853 108.800 -0.135 0.000 2.144 201 G HA2 -0.253 3.732 3.960 0.041 0.000 0.218 201 G HA3 -0.253 3.732 3.960 0.041 0.000 0.218 201 G C 0.306 175.158 174.900 -0.081 0.000 0.988 201 G CA 0.321 45.366 45.100 -0.091 0.000 0.659 201 G HN 0.319 nan 8.290 nan 0.000 0.522 202 S N -0.688 114.955 115.700 -0.094 0.000 2.702 202 S HA 0.868 5.362 4.470 0.041 0.000 0.272 202 S C 0.029 174.596 174.600 -0.055 0.000 1.068 202 S CA 0.670 58.826 58.200 -0.072 0.000 0.964 202 S CB 1.171 64.331 63.200 -0.068 0.000 1.307 202 S HN 1.184 nan 8.310 nan 0.000 0.567 203 Q N 0.143 119.927 119.800 -0.027 0.000 2.462 203 Q HA 0.564 4.928 4.340 0.041 0.000 0.285 203 Q C -1.743 174.273 176.000 0.027 0.000 1.035 203 Q CA -0.933 54.865 55.803 -0.008 0.000 0.799 203 Q CB 1.112 29.849 28.738 -0.001 0.000 1.452 203 Q HN 0.467 nan 8.270 nan 0.000 0.404 204 L N 3.043 124.269 121.223 0.006 0.000 2.356 204 L HA 0.277 4.641 4.340 0.041 0.000 0.282 204 L C 0.402 177.314 176.870 0.070 0.000 1.132 204 L CA 0.158 55.001 54.840 0.005 0.000 0.923 204 L CB -0.018 41.948 42.059 -0.156 0.000 1.278 204 L HN 0.969 nan 8.230 nan 0.000 0.436 205 I N 3.086 123.737 120.570 0.135 0.000 2.493 205 I HA -0.090 4.104 4.170 0.041 0.000 0.254 205 I C -0.197 176.066 176.117 0.243 0.000 1.160 205 I CA 0.771 62.174 61.300 0.173 0.000 1.445 205 I CB 0.048 38.173 38.000 0.209 0.000 1.086 205 I HN 0.852 nan 8.210 nan 0.000 0.433 206 H N -1.532 117.611 119.070 0.122 0.000 3.114 206 H HA 0.210 4.791 4.556 0.041 0.000 0.325 206 H C -1.671 173.774 175.328 0.194 0.000 1.206 206 H CA -0.810 55.332 56.048 0.156 0.000 1.316 206 H CB 0.900 30.723 29.762 0.102 0.000 1.981 206 H HN -0.033 nan 8.280 nan 0.000 0.527 207 F N 5.957 125.698 119.950 -0.349 0.000 2.332 207 F HA 0.508 5.060 4.527 0.042 0.000 0.368 207 F C -1.121 174.610 175.800 -0.115 0.000 1.110 207 F CA -0.606 57.316 58.000 -0.129 0.000 1.087 207 F CB 0.566 39.598 39.000 0.054 0.000 1.235 207 F HN 0.317 nan 8.300 nan 0.000 0.470 208 V N 8.683 128.406 119.914 -0.318 0.000 2.405 208 V HA 0.234 4.379 4.120 0.041 0.000 0.264 208 V C -2.004 173.783 176.094 -0.513 0.000 1.048 208 V CA -1.572 60.583 62.300 -0.242 0.000 0.966 208 V CB 0.246 32.016 31.823 -0.089 0.000 1.015 208 V HN 0.626 nan 8.190 nan 0.000 0.477 209 P HA 0.232 nan 4.420 nan 0.000 0.274 209 P C -0.360 176.884 177.300 -0.093 0.000 1.231 209 P CA -0.659 62.391 63.100 -0.084 0.000 0.790 209 P CB 0.571 32.317 31.700 0.077 0.000 0.951 210 R N 1.728 122.209 120.500 -0.032 0.000 2.370 210 R HA 0.418 4.783 4.340 0.041 0.000 0.309 210 R C -0.355 175.945 176.300 -0.000 0.000 1.059 210 R CA 0.367 56.455 56.100 -0.019 0.000 0.981 210 R CB -0.194 30.110 30.300 0.007 0.000 0.972 210 R HN 0.396 nan 8.270 nan 0.000 0.437 211 S N 4.121 119.818 115.700 -0.005 0.000 2.541 211 S HA 0.469 4.964 4.470 0.041 0.000 0.280 211 S C -2.019 172.584 174.600 0.006 0.000 1.112 211 S CA -1.611 56.592 58.200 0.005 0.000 0.925 211 S CB 1.756 64.958 63.200 0.003 0.000 1.067 211 S HN 0.653 nan 8.310 nan 0.000 0.479 212 P HA 0.025 nan 4.420 nan 0.000 0.233 212 P C 1.236 178.532 177.300 -0.006 0.000 1.167 212 P CA 0.392 63.492 63.100 0.000 0.000 0.770 212 P CB 0.061 31.764 31.700 0.005 0.000 0.837 213 M N 1.214 120.820 119.600 0.011 0.000 2.254 213 M HA -0.090 4.414 4.480 0.041 0.000 0.265 213 M C 1.936 178.221 176.300 -0.025 0.000 1.066 213 M CA 1.281 56.589 55.300 0.014 0.000 1.123 213 M CB -1.107 31.532 32.600 0.066 0.000 1.388 213 M HN -0.145 nan 8.290 nan 0.000 0.425 214 V N -3.154 116.765 119.914 0.008 0.000 2.332 214 V HA -0.222 3.923 4.120 0.041 0.000 0.248 214 V C 1.958 178.011 176.094 -0.068 0.000 1.055 214 V CA 2.515 64.820 62.300 0.009 0.000 1.038 214 V CB -2.049 29.808 31.823 0.055 0.000 0.651 214 V HN 0.507 nan 8.190 nan 0.000 0.450 215 T N -0.268 114.247 114.554 -0.066 0.000 2.821 215 T HA -0.088 4.286 4.350 0.041 0.000 0.267 215 T C 1.965 176.578 174.700 -0.145 0.000 1.046 215 T CA 1.644 63.692 62.100 -0.085 0.000 1.139 215 T CB -0.267 68.568 68.868 -0.054 0.000 0.871 215 T HN 0.432 nan 8.240 nan 0.000 0.454 216 K N 1.358 121.643 120.400 -0.192 0.000 1.984 216 K HA 0.132 4.477 4.320 0.041 0.000 0.209 216 K C 2.695 178.930 176.600 -0.609 0.000 1.046 216 K CA 1.275 57.365 56.287 -0.328 0.000 0.934 216 K CB -0.867 31.455 32.500 -0.298 0.000 0.717 216 K HN 0.317 nan 8.250 nan 0.000 0.438 217 A N 1.945 124.343 122.820 -0.703 0.000 1.892 217 A HA -0.237 4.107 4.320 0.041 0.000 0.218 217 A C 2.105 179.470 177.584 -0.366 0.000 1.188 217 A CA 1.931 53.552 52.037 -0.694 0.000 0.631 217 A CB -0.554 18.256 19.000 -0.318 0.000 0.822 217 A HN 0.417 nan 8.150 nan 0.000 0.447 218 E N -0.402 119.652 120.200 -0.244 0.000 2.038 218 E HA -0.207 4.168 4.350 0.041 0.000 0.195 218 E C 1.987 178.499 176.600 -0.147 0.000 1.000 218 E CA 1.465 57.768 56.400 -0.161 0.000 0.803 218 E CB -0.397 29.233 29.700 -0.118 0.000 0.750 218 E HN 0.711 nan 8.360 nan 0.000 0.448 219 I N 1.732 122.208 120.570 -0.157 0.000 2.194 219 I HA -0.270 3.924 4.170 0.041 0.000 0.246 219 I C 1.656 177.709 176.117 -0.108 0.000 1.093 219 I CA 0.945 62.176 61.300 -0.115 0.000 1.355 219 I CB -0.370 37.567 38.000 -0.105 0.000 1.046 219 I HN 0.086 nan 8.210 nan 0.000 0.413 220 N N 1.682 120.285 118.700 -0.161 0.000 2.434 220 N HA -0.029 4.736 4.740 0.041 0.000 0.196 220 N C -0.060 175.412 175.510 -0.063 0.000 1.183 220 N CA 0.244 53.241 53.050 -0.089 0.000 0.849 220 N CB 0.148 38.606 38.487 -0.048 0.000 0.992 220 N HN 0.321 nan 8.380 nan 0.000 0.460 221 K N 0.166 120.515 120.400 -0.085 0.000 3.016 221 K HA -0.230 4.115 4.320 0.041 0.000 0.262 221 K C -0.396 176.161 176.600 -0.071 0.000 1.043 221 K CA 0.773 57.018 56.287 -0.069 0.000 0.761 221 K CB -1.197 31.277 32.500 -0.044 0.000 1.230 221 K HN 0.441 nan 8.250 nan 0.000 0.485 222 Q N -0.669 119.073 119.800 -0.096 0.000 2.544 222 Q HA 0.388 4.752 4.340 0.041 0.000 0.291 222 Q C -0.167 175.756 176.000 -0.128 0.000 1.068 222 Q CA -0.824 54.919 55.803 -0.100 0.000 0.785 222 Q CB 2.114 30.824 28.738 -0.047 0.000 1.481 222 Q HN 0.271 nan 8.270 nan 0.000 0.430 223 T N -2.657 111.806 114.554 -0.152 0.000 2.899 223 T HA 0.231 4.606 4.350 0.041 0.000 0.284 223 T C 1.146 175.789 174.700 -0.094 0.000 1.004 223 T CA -0.701 61.303 62.100 -0.160 0.000 1.043 223 T CB 0.780 69.546 68.868 -0.171 0.000 1.013 223 T HN 0.314 nan 8.240 nan 0.000 0.518 224 V N 1.600 121.488 119.914 -0.042 0.000 2.568 224 V HA -0.100 4.045 4.120 0.041 0.000 0.253 224 V C 2.344 178.489 176.094 0.086 0.000 1.072 224 V CA 1.457 63.814 62.300 0.096 0.000 1.084 224 V CB -0.977 30.981 31.823 0.225 0.000 0.676 224 V HN 0.827 nan 8.190 nan 0.000 0.469 225 I N -0.297 120.289 120.570 0.026 0.000 2.500 225 I HA -0.162 4.033 4.170 0.041 0.000 0.252 225 I C 2.538 178.587 176.117 -0.114 0.000 1.142 225 I CA 1.383 62.706 61.300 0.039 0.000 1.451 225 I CB -0.054 38.030 38.000 0.139 0.000 1.093 225 I HN 0.365 nan 8.210 nan 0.000 0.430 226 E N 0.283 120.245 120.200 -0.397 0.000 2.076 226 E HA -0.266 4.108 4.350 0.041 0.000 0.190 226 E C 2.175 178.623 176.600 -0.253 0.000 0.979 226 E CA 0.976 56.959 56.400 -0.696 0.000 0.807 226 E CB -0.089 28.989 29.700 -1.037 0.000 0.761 226 E HN 0.497 nan 8.360 nan 0.000 0.454 227 Y N 0.484 120.648 120.300 -0.228 0.000 2.314 227 Y HA -0.050 4.525 4.550 0.042 0.000 0.293 227 Y C 0.003 175.856 175.900 -0.078 0.000 1.129 227 Y CA 1.471 59.492 58.100 -0.132 0.000 1.201 227 Y CB 0.669 39.068 38.460 -0.102 0.000 0.999 227 Y HN -0.035 nan 8.280 nan 0.000 0.541 228 D N -0.860 119.521 120.400 -0.031 0.000 2.684 228 D HA 0.107 4.772 4.640 0.041 0.000 0.233 228 D C -2.346 173.963 176.300 0.014 0.000 1.374 228 D CA -1.256 52.705 54.000 -0.065 0.000 0.906 228 D CB 0.674 41.468 40.800 -0.011 0.000 1.526 228 D HN -0.011 nan 8.370 nan 0.000 0.518 229 P HA -0.129 nan 4.420 nan 0.000 0.221 229 P C 1.094 178.415 177.300 0.034 0.000 1.145 229 P CA 1.098 64.220 63.100 0.036 0.000 0.795 229 P CB -0.018 31.705 31.700 0.039 0.000 0.775 230 T N -3.082 111.483 114.554 0.017 0.000 3.081 230 T HA 0.027 4.401 4.350 0.041 0.000 0.255 230 T C 1.267 175.981 174.700 0.023 0.000 1.113 230 T CA -0.050 62.060 62.100 0.017 0.000 1.082 230 T CB -1.528 67.342 68.868 0.003 0.000 0.939 230 T HN 0.230 nan 8.240 nan 0.000 0.506 231 C N 1.114 120.435 119.300 0.035 0.000 2.580 231 C HA 0.477 4.962 4.460 0.041 0.000 0.371 231 C C 1.862 176.872 174.990 0.034 0.000 1.308 231 C CA -0.903 58.137 59.018 0.038 0.000 2.428 231 C CB 0.667 28.439 27.740 0.055 0.000 2.529 231 C HN 0.475 nan 8.230 nan 0.000 0.657 232 E N -0.106 120.108 120.200 0.024 0.000 2.058 232 E HA -0.281 4.094 4.350 0.041 0.000 0.194 232 E C 2.079 178.679 176.600 -0.000 0.000 0.997 232 E CA 1.917 58.325 56.400 0.014 0.000 0.801 232 E CB -0.205 29.502 29.700 0.012 0.000 0.746 232 E HN 0.829 nan 8.360 nan 0.000 0.450 233 Q N 0.566 120.365 119.800 -0.003 0.000 2.181 233 Q HA -0.145 4.220 4.340 0.041 0.000 0.205 233 Q C 1.854 177.831 176.000 -0.038 0.000 0.980 233 Q CA 1.632 57.401 55.803 -0.057 0.000 0.862 233 Q CB -0.228 28.503 28.738 -0.012 0.000 0.905 233 Q HN 0.281 nan 8.270 nan 0.000 0.429 234 A N -0.051 122.809 122.820 0.066 0.000 1.898 234 A HA -0.184 4.160 4.320 0.041 0.000 0.216 234 A C 2.011 179.647 177.584 0.087 0.000 1.181 234 A CA 1.712 53.829 52.037 0.133 0.000 0.620 234 A CB -0.644 18.420 19.000 0.107 0.000 0.819 234 A HN 0.420 nan 8.150 nan 0.000 0.442 235 E N 0.287 120.508 120.200 0.035 0.000 2.106 235 E HA -0.158 4.217 4.350 0.041 0.000 0.192 235 E C 1.883 178.479 176.600 -0.007 0.000 0.984 235 E CA 1.307 57.721 56.400 0.023 0.000 0.806 235 E CB -0.199 29.515 29.700 0.023 0.000 0.750 235 E HN 0.518 nan 8.360 nan 0.000 0.458 236 E N -0.306 119.856 120.200 -0.063 0.000 2.049 236 E HA -0.215 4.160 4.350 0.041 0.000 0.198 236 E C 2.067 178.527 176.600 -0.234 0.000 1.007 236 E CA 1.292 57.629 56.400 -0.106 0.000 0.809 236 E CB -0.592 28.964 29.700 -0.240 0.000 0.749 236 E HN 0.453 nan 8.360 nan 0.000 0.450 237 Y N 0.794 121.067 120.300 -0.046 0.000 2.242 237 Y HA -0.078 4.497 4.550 0.041 0.000 0.291 237 Y C 2.498 178.326 175.900 -0.121 0.000 1.137 237 Y CA 0.886 58.925 58.100 -0.101 0.000 1.181 237 Y CB -0.334 38.093 38.460 -0.055 0.000 0.989 237 Y HN -0.003 nan 8.280 nan 0.000 0.527 238 R N -0.069 120.470 120.500 0.066 0.000 2.092 238 R HA -0.130 4.235 4.340 0.041 0.000 0.231 238 R C 1.967 178.242 176.300 -0.041 0.000 1.119 238 R CA 1.193 57.306 56.100 0.021 0.000 0.970 238 R CB -0.187 30.133 30.300 0.033 0.000 0.864 238 R HN 0.331 nan 8.270 nan 0.000 0.440 239 E N 0.944 121.092 120.200 -0.088 0.000 2.072 239 E HA -0.166 4.209 4.350 0.041 0.000 0.191 239 E C 2.004 178.433 176.600 -0.284 0.000 0.985 239 E CA 0.733 57.062 56.400 -0.119 0.000 0.801 239 E CB -0.194 29.500 29.700 -0.010 0.000 0.750 239 E HN 0.122 nan 8.360 nan 0.000 0.452 240 L N 1.094 121.974 121.223 -0.572 0.000 2.012 240 L HA -0.124 4.241 4.340 0.041 0.000 0.210 240 L C 2.216 178.979 176.870 -0.178 0.000 1.073 240 L CA 2.260 56.812 54.840 -0.480 0.000 0.748 240 L CB -0.902 40.940 42.059 -0.362 0.000 0.891 240 L HN 0.029 nan 8.230 nan 0.000 0.431 241 A N -0.108 122.639 122.820 -0.121 0.000 1.892 241 A HA -0.253 4.092 4.320 0.041 0.000 0.218 241 A C 2.402 179.970 177.584 -0.026 0.000 1.188 241 A CA 2.098 54.090 52.037 -0.075 0.000 0.631 241 A CB -0.624 18.343 19.000 -0.054 0.000 0.822 241 A HN 0.565 nan 8.150 nan 0.000 0.447 242 R N -0.540 119.952 120.500 -0.014 0.000 2.115 242 R HA -0.087 4.277 4.340 0.041 0.000 0.230 242 R C 2.069 178.395 176.300 0.045 0.000 1.111 242 R CA 1.548 57.663 56.100 0.025 0.000 0.976 242 R CB -0.273 30.041 30.300 0.023 0.000 0.870 242 R HN 0.499 nan 8.270 nan 0.000 0.445 243 K N 0.163 120.579 120.400 0.027 0.000 2.217 243 K HA -0.019 4.326 4.320 0.041 0.000 0.202 243 K C 1.982 178.620 176.600 0.063 0.000 1.051 243 K CA 0.624 56.945 56.287 0.056 0.000 0.952 243 K CB 0.142 32.688 32.500 0.077 0.000 0.736 243 K HN -0.053 nan 8.250 nan 0.000 0.453 244 V N 1.172 121.100 119.914 0.023 0.000 2.407 244 V HA -0.207 3.938 4.120 0.041 0.000 0.245 244 V C 1.802 178.013 176.094 0.195 0.000 1.041 244 V CA 1.953 64.269 62.300 0.027 0.000 1.040 244 V CB -0.281 31.448 31.823 -0.156 0.000 0.671 244 V HN 0.317 nan 8.190 nan 0.000 0.455 245 D N 0.346 120.858 120.400 0.187 0.000 2.117 245 D HA -0.117 4.548 4.640 0.041 0.000 0.197 245 D C 1.974 178.396 176.300 0.202 0.000 0.987 245 D CA 1.438 55.595 54.000 0.262 0.000 0.829 245 D CB -0.067 40.864 40.800 0.219 0.000 0.961 245 D HN 0.384 nan 8.370 nan 0.000 0.460 246 A N -0.417 122.492 122.820 0.150 0.000 2.169 246 A HA 0.041 4.386 4.320 0.041 0.000 0.212 246 A C 1.055 178.721 177.584 0.136 0.000 1.153 246 A CA -0.099 52.014 52.037 0.126 0.000 0.756 246 A CB -0.497 18.556 19.000 0.090 0.000 0.813 246 A HN 0.226 nan 8.150 nan 0.000 0.471 247 N N 0.943 119.734 118.700 0.152 0.000 2.357 247 N HA -0.032 4.733 4.740 0.041 0.000 0.257 247 N C 0.421 175.991 175.510 0.100 0.000 1.250 247 N CA 0.583 53.675 53.050 0.071 0.000 0.862 247 N CB 0.433 38.956 38.487 0.059 0.000 1.066 247 N HN 0.224 nan 8.380 nan 0.000 0.468 248 E N 1.997 122.166 120.200 -0.051 0.000 2.641 248 E HA 0.058 4.433 4.350 0.041 0.000 0.224 248 E C -0.540 175.969 176.600 -0.152 0.000 0.951 248 E CA -0.259 56.202 56.400 0.101 0.000 1.102 248 E CB 0.191 29.961 29.700 0.117 0.000 1.091 248 E HN 0.438 nan 8.360 nan 0.000 0.507 249 L N 1.780 122.719 121.223 -0.474 0.000 2.356 249 L HA 0.297 4.662 4.340 0.041 0.000 0.282 249 L C -1.236 175.241 176.870 -0.654 0.000 1.132 249 L CA -0.019 54.591 54.840 -0.385 0.000 0.923 249 L CB -0.594 41.326 42.059 -0.232 0.000 1.278 249 L HN -0.232 nan 8.230 nan 0.000 0.436 250 F N 4.824 124.782 119.950 0.013 0.000 2.477 250 F HA 0.631 5.182 4.527 0.039 0.000 0.335 250 F C 0.134 175.919 175.800 -0.024 0.000 1.130 250 F CA -0.789 57.203 58.000 -0.013 0.000 0.948 250 F CB 1.673 40.669 39.000 -0.007 0.000 1.154 250 F HN 0.255 nan 8.300 nan 0.000 0.439 251 V N 0.941 120.909 119.914 0.090 0.000 3.141 251 V HA 0.635 4.780 4.120 0.041 0.000 0.312 251 V C -0.556 175.548 176.094 0.016 0.000 1.157 251 V CA -1.158 61.164 62.300 0.036 0.000 1.041 251 V CB 2.392 34.208 31.823 -0.012 0.000 1.071 251 V HN 0.562 nan 8.190 nan 0.000 0.441 252 I N 4.067 124.636 120.570 -0.001 0.000 2.301 252 I HA 0.384 4.579 4.170 0.041 0.000 0.292 252 I C -2.079 174.016 176.117 -0.037 0.000 1.046 252 I CA -1.596 59.694 61.300 -0.018 0.000 1.282 252 I CB 1.619 39.608 38.000 -0.019 0.000 1.409 252 I HN 0.592 nan 8.210 nan 0.000 0.484 253 P HA 0.157 nan 4.420 nan 0.000 0.274 253 P C -1.084 176.167 177.300 -0.082 0.000 1.231 253 P CA -0.539 62.516 63.100 -0.074 0.000 0.790 253 P CB 0.920 32.570 31.700 -0.083 0.000 0.951 254 K N 3.151 123.492 120.400 -0.098 0.000 2.357 254 K HA 0.369 4.713 4.320 0.041 0.000 0.251 254 K C -2.240 174.289 176.600 -0.118 0.000 1.069 254 K CA -1.824 54.406 56.287 -0.095 0.000 0.994 254 K CB 0.370 32.820 32.500 -0.085 0.000 1.411 254 K HN 0.351 nan 8.250 nan 0.000 0.450 255 P HA -0.120 nan 4.420 nan 0.000 0.270 255 P C -0.309 176.930 177.300 -0.102 0.000 1.216 255 P CA 0.388 63.421 63.100 -0.112 0.000 0.788 255 P CB 0.463 32.111 31.700 -0.086 0.000 0.883 256 M N -1.137 118.406 119.600 -0.094 0.000 2.662 256 M HA 0.602 5.107 4.480 0.041 0.000 0.310 256 M C -0.303 175.989 176.300 -0.013 0.000 1.204 256 M CA -0.804 54.460 55.300 -0.060 0.000 0.891 256 M CB 1.981 34.535 32.600 -0.075 0.000 1.732 256 M HN 0.247 nan 8.290 nan 0.000 0.467 257 T N -1.139 113.419 114.554 0.006 0.000 2.868 257 T HA 0.150 4.525 4.350 0.041 0.000 0.292 257 T C 0.763 175.502 174.700 0.065 0.000 1.028 257 T CA -0.285 61.833 62.100 0.031 0.000 1.059 257 T CB 1.378 70.261 68.868 0.026 0.000 0.991 257 T HN 0.861 nan 8.240 nan 0.000 0.531 258 Q N 0.844 120.698 119.800 0.091 0.000 2.077 258 Q HA -0.191 4.174 4.340 0.041 0.000 0.206 258 Q C 2.018 178.076 176.000 0.097 0.000 0.989 258 Q CA 2.271 58.150 55.803 0.127 0.000 0.853 258 Q CB -0.632 28.185 28.738 0.132 0.000 0.907 258 Q HN 0.901 nan 8.270 nan 0.000 0.418 259 E N -0.631 119.611 120.200 0.070 0.000 2.070 259 E HA -0.230 4.144 4.350 0.041 0.000 0.197 259 E C 1.980 178.618 176.600 0.063 0.000 1.004 259 E CA 1.510 57.944 56.400 0.058 0.000 0.805 259 E CB -0.214 29.511 29.700 0.042 0.000 0.744 259 E HN 0.139 nan 8.360 nan 0.000 0.451 260 R N 0.640 121.175 120.500 0.058 0.000 2.096 260 R HA -0.125 4.240 4.340 0.041 0.000 0.235 260 R C 2.033 178.388 176.300 0.091 0.000 1.127 260 R CA 0.963 57.099 56.100 0.059 0.000 0.968 260 R CB -0.874 29.445 30.300 0.033 0.000 0.861 260 R HN 0.216 nan 8.270 nan 0.000 0.440 261 L N 1.204 122.495 121.223 0.113 0.000 1.990 261 L HA -0.182 4.183 4.340 0.041 0.000 0.213 261 L C 1.787 178.744 176.870 0.144 0.000 1.072 261 L CA 2.044 56.984 54.840 0.166 0.000 0.755 261 L CB -0.854 41.325 42.059 0.201 0.000 0.889 261 L HN 0.207 nan 8.230 nan 0.000 0.432 262 E N 0.007 120.273 120.200 0.111 0.000 2.097 262 E HA -0.250 4.125 4.350 0.041 0.000 0.196 262 E C 2.061 178.716 176.600 0.091 0.000 1.000 262 E CA 1.693 58.146 56.400 0.089 0.000 0.804 262 E CB -0.374 29.365 29.700 0.066 0.000 0.740 262 E HN 0.675 nan 8.360 nan 0.000 0.454 263 E N 0.447 120.702 120.200 0.091 0.000 2.077 263 E HA -0.124 4.251 4.350 0.041 0.000 0.193 263 E C 2.354 179.039 176.600 0.141 0.000 0.989 263 E CA 0.789 57.244 56.400 0.092 0.000 0.800 263 E CB -0.231 29.517 29.700 0.080 0.000 0.746 263 E HN 0.264 nan 8.360 nan 0.000 0.452 264 I N 1.249 121.927 120.570 0.181 0.000 2.226 264 I HA -0.283 3.912 4.170 0.041 0.000 0.245 264 I C 2.447 178.727 176.117 0.272 0.000 1.100 264 I CA 0.882 62.350 61.300 0.280 0.000 1.374 264 I CB -0.261 37.870 38.000 0.218 0.000 1.057 264 I HN 0.111 nan 8.210 nan 0.000 0.413 265 L N -0.399 120.931 121.223 0.179 0.000 1.990 265 L HA -0.294 4.071 4.340 0.041 0.000 0.213 265 L C 2.688 179.629 176.870 0.119 0.000 1.072 265 L CA 1.676 56.596 54.840 0.134 0.000 0.755 265 L CB -0.439 41.678 42.059 0.096 0.000 0.889 265 L HN 0.322 nan 8.230 nan 0.000 0.432 266 M N -0.373 119.283 119.600 0.094 0.000 2.067 266 M HA -0.239 4.266 4.480 0.041 0.000 0.260 266 M C 2.260 178.577 176.300 0.029 0.000 1.069 266 M CA 1.880 57.212 55.300 0.054 0.000 1.117 266 M CB -0.220 32.401 32.600 0.036 0.000 1.334 266 M HN 0.096 nan 8.290 nan 0.000 0.407 267 Q N -1.723 118.087 119.800 0.018 0.000 2.124 267 Q HA -0.167 4.198 4.340 0.041 0.000 0.202 267 Q C 1.146 176.980 176.000 -0.276 0.000 0.977 267 Q CA 1.867 57.571 55.803 -0.165 0.000 0.850 267 Q CB -0.012 28.570 28.738 -0.259 0.000 0.901 267 Q HN 0.665 nan 8.270 nan 0.000 0.429 268 Y N -1.700 118.625 120.300 0.041 0.000 2.452 268 Y HA 0.295 4.870 4.550 0.042 0.000 0.262 268 Y C 1.252 177.178 175.900 0.043 0.000 1.089 268 Y CA -0.239 57.887 58.100 0.044 0.000 1.262 268 Y CB 0.244 38.737 38.460 0.054 0.000 1.236 268 Y HN -0.007 nan 8.280 nan 0.000 0.512 269 G N 0.000 108.921 108.800 0.202 0.000 5.446 269 G HA2 0.000 3.985 3.960 0.041 0.000 0.244 269 G HA3 0.000 3.985 3.960 0.041 0.000 0.244 269 G CA 0.000 45.176 45.100 0.126 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925