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 3noq_1_B DATA FIRST_RESID 1 DATA SEQUENCE SHMAVQIGFL LFPEVQQLDL TGPHDVLASL PDVQVHLIWK EPGPVVASSG DATA SEQUENCE LVLQATTSFA DCPPLDVICI PGGTGVGALM EDPQALAFIR QQAARARYVT DATA SEQUENCE SVSTGSLVLG AAGLLQGKRA TTHWAYHELL APLGAIPVHE RVVRDGNLLT DATA SEQUENCE GGGITAGIDF ALTLAAELFD AATAQRVQLQ LEYAPAPPFN AGSPDTAPAS DATA SEQUENCE VVQQARQRAA DSLHKRREIT LRAAARLAA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.011 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 2 H N 1.010 120.102 119.070 0.037 0.000 2.521 2 H HA 0.113 4.619 4.556 -0.083 0.000 0.286 2 H C 0.782 176.136 175.328 0.044 0.000 1.034 2 H CA 1.052 57.125 56.048 0.041 0.000 1.278 2 H CB -0.205 29.577 29.762 0.034 0.000 1.386 2 H HN 0.484 nan 8.280 nan 0.000 0.567 3 M N 1.330 120.680 119.600 -0.417 0.000 2.453 3 M HA 0.335 4.765 4.480 -0.084 0.000 0.239 3 M C 0.871 177.124 176.300 -0.078 0.000 1.151 3 M CA -0.362 54.788 55.300 -0.251 0.000 0.989 3 M CB -0.237 32.153 32.600 -0.350 0.000 1.548 3 M HN 0.208 nan 8.290 nan 0.000 0.479 4 A N 1.203 124.006 122.820 -0.028 0.000 2.483 4 A HA 0.322 4.592 4.320 -0.084 0.000 0.238 4 A C 0.495 178.110 177.584 0.052 0.000 1.070 4 A CA -0.295 51.758 52.037 0.026 0.000 0.770 4 A CB 0.228 19.250 19.000 0.038 0.000 1.008 4 A HN 0.162 nan 8.150 nan 0.000 0.497 5 V N 3.641 123.600 119.914 0.075 0.000 2.540 5 V HA 0.026 4.096 4.120 -0.084 0.000 0.297 5 V C 0.291 176.441 176.094 0.094 0.000 1.024 5 V CA 0.252 62.596 62.300 0.074 0.000 1.105 5 V CB 0.422 32.300 31.823 0.091 0.000 0.938 5 V HN 0.831 nan 8.190 nan 0.000 0.482 6 Q N 5.338 125.201 119.800 0.104 0.000 2.360 6 Q HA 0.534 4.824 4.340 -0.084 0.000 0.254 6 Q C -0.616 175.477 176.000 0.156 0.000 0.975 6 Q CA -0.022 55.883 55.803 0.170 0.000 0.912 6 Q CB 1.858 30.700 28.738 0.173 0.000 1.212 6 Q HN 0.641 nan 8.270 nan 0.000 0.452 7 I N 0.978 121.651 120.570 0.172 0.000 2.406 7 I HA 0.554 4.674 4.170 -0.084 0.000 0.290 7 I C 0.319 176.530 176.117 0.158 0.000 0.999 7 I CA -0.877 60.476 61.300 0.088 0.000 1.124 7 I CB 2.255 40.266 38.000 0.019 0.000 1.289 7 I HN 0.481 nan 8.210 nan 0.000 0.441 8 G N 5.615 114.461 108.800 0.076 0.000 2.590 8 G HA2 0.699 4.609 3.960 -0.084 0.000 0.310 8 G HA3 0.699 4.609 3.960 -0.084 0.000 0.310 8 G C -1.353 173.563 174.900 0.027 0.000 1.347 8 G CA -0.312 44.904 45.100 0.194 0.000 0.963 8 G HN 0.306 nan 8.290 nan 0.000 0.494 9 F N 1.677 121.783 119.950 0.261 0.000 2.443 9 F HA 0.388 4.864 4.527 -0.085 0.000 0.335 9 F C 0.475 176.432 175.800 0.261 0.000 1.104 9 F CA -1.098 57.045 58.000 0.238 0.000 1.013 9 F CB 1.915 41.031 39.000 0.194 0.000 1.136 9 F HN 0.024 nan 8.300 nan 0.000 0.470 10 L N 4.448 125.955 121.223 0.473 0.000 2.462 10 L HA 0.173 4.463 4.340 -0.084 0.000 0.272 10 L C -0.591 176.502 176.870 0.370 0.000 1.166 10 L CA -0.082 55.051 54.840 0.487 0.000 0.880 10 L CB 0.703 43.095 42.059 0.555 0.000 1.142 10 L HN 0.505 nan 8.230 nan 0.000 0.473 11 L N 7.412 128.777 121.223 0.236 0.000 2.349 11 L HA 0.605 4.895 4.340 -0.084 0.000 0.278 11 L C -0.866 175.770 176.870 -0.390 0.000 0.996 11 L CA -0.310 54.461 54.840 -0.116 0.000 0.825 11 L CB 1.326 43.330 42.059 -0.090 0.000 1.243 11 L HN 0.372 nan 8.230 nan 0.000 0.412 12 F N 3.109 122.686 119.950 -0.623 0.000 2.626 12 F HA 0.877 5.353 4.527 -0.085 0.000 0.311 12 F C -2.753 172.632 175.800 -0.691 0.000 1.088 12 F CA -2.908 54.388 58.000 -1.174 0.000 0.949 12 F CB 0.508 38.947 39.000 -0.936 0.000 1.322 12 F HN 0.251 nan 8.300 nan 0.000 0.461 13 P HA 0.093 nan 4.420 nan 0.000 0.264 13 P C -0.483 176.770 177.300 -0.079 0.000 1.183 13 P CA 0.822 63.795 63.100 -0.212 0.000 0.763 13 P CB 0.346 31.997 31.700 -0.082 0.000 0.807 14 E N -1.370 118.754 120.200 -0.128 0.000 3.181 14 E HA -0.160 4.140 4.350 -0.084 0.000 0.293 14 E C 0.207 176.738 176.600 -0.114 0.000 0.936 14 E CA 0.353 56.707 56.400 -0.075 0.000 0.975 14 E CB -2.213 27.488 29.700 0.002 0.000 1.496 14 E HN 0.338 nan 8.360 nan 0.000 0.429 15 V N 0.897 120.561 119.914 -0.417 0.000 2.872 15 V HA -0.011 4.058 4.120 -0.084 0.000 0.307 15 V C 0.775 176.693 176.094 -0.294 0.000 1.072 15 V CA 0.592 62.506 62.300 -0.642 0.000 1.148 15 V CB 1.194 32.356 31.823 -1.101 0.000 0.954 15 V HN 0.299 nan 8.190 nan 0.000 0.490 16 Q N 4.203 123.886 119.800 -0.194 0.000 2.344 16 Q HA 0.183 4.473 4.340 -0.084 0.000 0.253 16 Q C 1.131 177.048 176.000 -0.138 0.000 1.050 16 Q CA 0.628 56.360 55.803 -0.118 0.000 0.912 16 Q CB 1.101 29.807 28.738 -0.054 0.000 1.258 16 Q HN 0.852 nan 8.270 nan 0.000 0.443 17 Q N 3.679 123.394 119.800 -0.141 0.000 2.096 17 Q HA -0.232 4.058 4.340 -0.084 0.000 0.204 17 Q C 0.999 176.923 176.000 -0.127 0.000 0.982 17 Q CA 1.465 57.172 55.803 -0.159 0.000 0.850 17 Q CB -0.291 28.362 28.738 -0.142 0.000 0.901 17 Q HN 0.649 nan 8.270 nan 0.000 0.422 18 L N 2.070 123.247 121.223 -0.076 0.000 2.201 18 L HA -0.108 4.182 4.340 -0.084 0.000 0.212 18 L C 1.202 178.055 176.870 -0.028 0.000 1.105 18 L CA 1.846 56.658 54.840 -0.047 0.000 0.775 18 L CB -0.523 41.529 42.059 -0.011 0.000 0.913 18 L HN 0.134 nan 8.230 nan 0.000 0.440 19 D N -0.676 119.712 120.400 -0.021 0.000 2.182 19 D HA -0.225 4.365 4.640 -0.084 0.000 0.201 19 D C 2.167 178.476 176.300 0.016 0.000 0.986 19 D CA 1.509 55.519 54.000 0.015 0.000 0.847 19 D CB -0.017 40.795 40.800 0.019 0.000 0.942 19 D HN 0.427 nan 8.370 nan 0.000 0.467 20 L N 0.096 121.265 121.223 -0.090 0.000 2.189 20 L HA -0.050 4.240 4.340 -0.084 0.000 0.199 20 L C 2.286 178.957 176.870 -0.331 0.000 1.074 20 L CA 1.304 55.986 54.840 -0.265 0.000 0.783 20 L CB -0.425 41.447 42.059 -0.312 0.000 0.955 20 L HN 0.061 nan 8.230 nan 0.000 0.460 21 T N -3.219 111.202 114.554 -0.222 0.000 2.951 21 T HA -0.015 4.285 4.350 -0.084 0.000 0.268 21 T C 1.812 176.463 174.700 -0.083 0.000 1.073 21 T CA 0.707 62.694 62.100 -0.189 0.000 1.134 21 T CB -0.843 67.919 68.868 -0.175 0.000 0.884 21 T HN 0.411 nan 8.240 nan 0.000 0.479 22 G N 2.759 111.532 108.800 -0.045 0.000 2.484 22 G HA2 -0.055 3.855 3.960 -0.084 0.000 0.215 22 G HA3 -0.055 3.855 3.960 -0.084 0.000 0.215 22 G C -0.514 174.406 174.900 0.034 0.000 1.219 22 G CA 0.709 45.802 45.100 -0.011 0.000 0.791 22 G HN 0.443 nan 8.290 nan 0.000 0.550 23 P HA -0.145 nan 4.420 nan 0.000 0.216 23 P C 1.620 179.054 177.300 0.223 0.000 1.150 23 P CA 1.271 64.519 63.100 0.247 0.000 0.837 23 P CB -0.146 31.876 31.700 0.537 0.000 0.786 24 H N -0.157 118.872 119.070 -0.068 0.000 2.321 24 H HA -0.134 4.372 4.556 -0.084 0.000 0.300 24 H C 1.458 176.779 175.328 -0.011 0.000 1.087 24 H CA 1.814 57.808 56.048 -0.091 0.000 1.319 24 H CB -0.551 29.001 29.762 -0.350 0.000 1.379 24 H HN -0.018 nan 8.280 nan 0.000 0.501 25 D N -0.192 120.298 120.400 0.149 0.000 2.219 25 D HA -0.090 4.500 4.640 -0.084 0.000 0.205 25 D C 2.482 178.796 176.300 0.023 0.000 0.970 25 D CA 0.534 54.587 54.000 0.088 0.000 0.851 25 D CB 0.096 40.918 40.800 0.036 0.000 0.943 25 D HN 0.188 nan 8.370 nan 0.000 0.488 26 V N 0.556 120.476 119.914 0.010 0.000 2.237 26 V HA -0.214 3.856 4.120 -0.084 0.000 0.245 26 V C 2.604 178.683 176.094 -0.025 0.000 1.046 26 V CA 1.235 63.521 62.300 -0.023 0.000 1.007 26 V CB -0.450 31.350 31.823 -0.039 0.000 0.638 26 V HN 0.220 nan 8.190 nan 0.000 0.445 27 L N 0.160 121.386 121.223 0.004 0.000 2.156 27 L HA -0.029 4.261 4.340 -0.084 0.000 0.208 27 L C 2.570 179.413 176.870 -0.044 0.000 1.095 27 L CA 1.239 56.076 54.840 -0.005 0.000 0.770 27 L CB -0.734 41.358 42.059 0.054 0.000 0.914 27 L HN 0.346 nan 8.230 nan 0.000 0.439 28 A N -0.815 121.958 122.820 -0.079 0.000 2.172 28 A HA -0.095 4.175 4.320 -0.084 0.000 0.216 28 A C 2.331 179.881 177.584 -0.057 0.000 1.154 28 A CA 1.311 53.296 52.037 -0.086 0.000 0.701 28 A CB -0.353 18.597 19.000 -0.084 0.000 0.789 28 A HN 0.349 nan 8.150 nan 0.000 0.465 29 S N -0.438 115.225 115.700 -0.061 0.000 2.561 29 S HA 0.206 4.626 4.470 -0.084 0.000 0.225 29 S C 0.636 175.153 174.600 -0.138 0.000 0.977 29 S CA -0.016 58.138 58.200 -0.078 0.000 0.926 29 S CB -0.305 62.856 63.200 -0.066 0.000 0.769 29 S HN 0.495 nan 8.310 nan 0.000 0.533 30 L N 1.928 123.045 121.223 -0.178 0.000 2.456 30 L HA 0.332 4.622 4.340 -0.084 0.000 0.257 30 L C -2.410 174.246 176.870 -0.357 0.000 1.162 30 L CA -2.362 52.258 54.840 -0.367 0.000 0.808 30 L CB -0.165 41.655 42.059 -0.398 0.000 1.136 30 L HN -0.112 nan 8.230 nan 0.000 0.466 31 P HA 0.050 nan 4.420 nan 0.000 0.271 31 P C -0.687 176.575 177.300 -0.063 0.000 1.220 31 P CA 0.007 62.946 63.100 -0.269 0.000 0.768 31 P CB 0.380 31.922 31.700 -0.264 0.000 0.848 32 D N 1.067 121.461 120.400 -0.010 0.000 2.803 32 D HA -0.136 4.454 4.640 -0.084 0.000 0.233 32 D C -0.576 175.776 176.300 0.088 0.000 1.182 32 D CA 0.666 54.690 54.000 0.040 0.000 0.726 32 D CB -0.744 40.087 40.800 0.053 0.000 0.987 32 D HN 0.126 nan 8.370 nan 0.000 0.412 33 V N -0.947 119.000 119.914 0.056 0.000 2.919 33 V HA 0.801 4.871 4.120 -0.084 0.000 0.316 33 V C -0.213 175.891 176.094 0.016 0.000 1.077 33 V CA -0.795 61.544 62.300 0.065 0.000 0.977 33 V CB 2.156 34.022 31.823 0.070 0.000 1.039 33 V HN 0.241 nan 8.190 nan 0.000 0.441 34 Q N 1.702 121.508 119.800 0.010 0.000 2.304 34 Q HA 0.708 4.998 4.340 -0.084 0.000 0.270 34 Q C -2.002 173.927 176.000 -0.119 0.000 1.035 34 Q CA -0.635 55.129 55.803 -0.065 0.000 0.781 34 Q CB 2.387 31.093 28.738 -0.052 0.000 1.261 34 Q HN 0.841 nan 8.270 nan 0.000 0.444 35 V N 4.578 124.391 119.914 -0.168 0.000 2.384 35 V HA 0.404 4.474 4.120 -0.084 0.000 0.287 35 V C -0.425 175.610 176.094 -0.098 0.000 1.020 35 V CA -0.742 61.517 62.300 -0.068 0.000 0.850 35 V CB 1.275 33.038 31.823 -0.101 0.000 0.987 35 V HN 0.773 nan 8.190 nan 0.000 0.436 36 H N 5.055 124.252 119.070 0.211 0.000 2.479 36 H HA 0.601 5.106 4.556 -0.084 0.000 0.335 36 H C -0.792 174.704 175.328 0.279 0.000 1.142 36 H CA -0.565 55.609 56.048 0.209 0.000 1.234 36 H CB 2.392 32.261 29.762 0.178 0.000 1.503 36 H HN 0.420 nan 8.280 nan 0.000 0.510 37 L N 4.454 125.870 121.223 0.322 0.000 2.319 37 L HA 0.419 4.709 4.340 -0.084 0.000 0.281 37 L C -0.408 176.568 176.870 0.178 0.000 1.005 37 L CA -0.497 54.497 54.840 0.257 0.000 0.828 37 L CB 1.154 43.300 42.059 0.145 0.000 1.227 37 L HN 0.347 nan 8.230 nan 0.000 0.415 38 I N 3.103 123.780 120.570 0.178 0.000 2.378 38 I HA 0.465 4.584 4.170 -0.084 0.000 0.291 38 I C -0.426 175.675 176.117 -0.028 0.000 0.992 38 I CA -0.151 61.155 61.300 0.010 0.000 1.154 38 I CB 1.880 39.876 38.000 -0.008 0.000 1.315 38 I HN 0.636 nan 8.210 nan 0.000 0.448 39 W N 5.109 126.044 121.300 -0.608 0.000 3.163 39 W HA 0.296 4.907 4.660 -0.082 0.000 0.395 39 W C 0.151 176.020 176.519 -1.083 0.000 1.100 39 W CA -0.661 56.240 57.345 -0.740 0.000 1.134 39 W CB 1.470 30.768 29.460 -0.269 0.000 1.496 39 W HN 0.342 nan 8.180 nan 0.000 0.605 40 K N 0.307 119.791 120.400 -1.527 0.000 2.147 40 K HA -0.152 4.117 4.320 -0.084 0.000 0.205 40 K C 0.237 176.527 176.600 -0.517 0.000 1.049 40 K CA 1.698 57.373 56.287 -1.020 0.000 0.936 40 K CB 0.033 31.966 32.500 -0.944 0.000 0.722 40 K HN 0.352 nan 8.250 nan 0.000 0.446 41 E N -0.447 119.547 120.200 -0.344 0.000 2.423 41 E HA 0.305 4.605 4.350 -0.084 0.000 0.280 41 E C -3.092 173.470 176.600 -0.063 0.000 1.030 41 E CA -2.450 53.853 56.400 -0.162 0.000 0.812 41 E CB 1.627 31.269 29.700 -0.097 0.000 1.313 41 E HN -0.289 nan 8.360 nan 0.000 0.456 42 P HA 0.403 nan 4.420 nan 0.000 0.269 42 P C -0.061 177.251 177.300 0.021 0.000 1.215 42 P CA 0.732 63.833 63.100 0.003 0.000 0.780 42 P CB 0.765 32.467 31.700 0.003 0.000 0.898 43 G N 1.283 110.099 108.800 0.027 0.000 2.361 43 G HA2 0.110 4.020 3.960 -0.084 0.000 0.331 43 G HA3 0.110 4.020 3.960 -0.084 0.000 0.331 43 G C -3.332 171.578 174.900 0.017 0.000 1.324 43 G CA -0.955 44.159 45.100 0.022 0.000 0.984 43 G HN 0.421 nan 8.290 nan 0.000 0.586 44 P HA 0.483 nan 4.420 nan 0.000 0.271 44 P C -0.495 176.788 177.300 -0.029 0.000 1.216 44 P CA -0.064 63.023 63.100 -0.021 0.000 0.776 44 P CB 1.549 33.236 31.700 -0.021 0.000 0.881 45 V N 3.771 123.635 119.914 -0.083 0.000 2.623 45 V HA 0.183 4.253 4.120 -0.084 0.000 0.304 45 V C 0.121 176.119 176.094 -0.160 0.000 1.054 45 V CA -0.832 61.380 62.300 -0.147 0.000 0.882 45 V CB 2.352 34.019 31.823 -0.260 0.000 1.002 45 V HN 0.240 nan 8.190 nan 0.000 0.424 46 V N 4.270 124.098 119.914 -0.142 0.000 2.406 46 V HA 0.668 4.738 4.120 -0.084 0.000 0.272 46 V C 0.840 176.837 176.094 -0.161 0.000 1.043 46 V CA -0.216 62.009 62.300 -0.125 0.000 0.915 46 V CB 1.257 33.031 31.823 -0.081 0.000 0.988 46 V HN 1.028 nan 8.190 nan 0.000 0.466 47 A N 4.026 126.746 122.820 -0.167 0.000 2.327 47 A HA 0.414 4.684 4.320 -0.084 0.000 0.255 47 A C 1.634 179.143 177.584 -0.126 0.000 1.099 47 A CA 0.335 52.262 52.037 -0.183 0.000 0.801 47 A CB 0.243 19.134 19.000 -0.181 0.000 1.062 47 A HN 1.168 nan 8.150 nan 0.000 0.496 48 S N -0.174 115.455 115.700 -0.117 0.000 2.419 48 S HA -0.167 4.253 4.470 -0.084 0.000 0.233 48 S C 1.643 176.208 174.600 -0.058 0.000 1.016 48 S CA 1.637 59.792 58.200 -0.075 0.000 0.974 48 S CB -0.767 62.395 63.200 -0.064 0.000 0.786 48 S HN 1.444 nan 8.310 nan 0.000 0.492 49 S N 0.273 115.935 115.700 -0.063 0.000 2.527 49 S HA 0.425 4.845 4.470 -0.084 0.000 0.222 49 S C 1.705 176.278 174.600 -0.046 0.000 0.985 49 S CA 0.593 58.765 58.200 -0.047 0.000 0.921 49 S CB -0.562 62.609 63.200 -0.047 0.000 0.772 49 S HN 1.456 nan 8.310 nan 0.000 0.529 50 G N 0.762 109.528 108.800 -0.057 0.000 2.213 50 G HA2 -0.246 3.664 3.960 -0.084 0.000 0.236 50 G HA3 -0.246 3.664 3.960 -0.084 0.000 0.236 50 G C -0.037 174.827 174.900 -0.061 0.000 0.991 50 G CA 0.056 45.124 45.100 -0.053 0.000 0.629 50 G HN 0.679 nan 8.290 nan 0.000 0.517 51 L N 1.983 123.163 121.223 -0.071 0.000 2.455 51 L HA 0.541 4.831 4.340 -0.084 0.000 0.272 51 L C 0.505 177.319 176.870 -0.094 0.000 1.174 51 L CA -0.474 54.319 54.840 -0.078 0.000 0.869 51 L CB 0.909 42.918 42.059 -0.084 0.000 1.130 51 L HN 0.035 nan 8.230 nan 0.000 0.474 52 V N 6.837 126.699 119.914 -0.086 0.000 2.383 52 V HA 0.323 4.393 4.120 -0.084 0.000 0.275 52 V C 0.439 176.470 176.094 -0.105 0.000 1.036 52 V CA -0.380 61.865 62.300 -0.091 0.000 0.889 52 V CB 1.163 32.946 31.823 -0.067 0.000 0.985 52 V HN 0.641 nan 8.190 nan 0.000 0.459 53 L N 3.821 124.967 121.223 -0.128 0.000 2.335 53 L HA 0.653 4.943 4.340 -0.084 0.000 0.268 53 L C -0.165 176.641 176.870 -0.106 0.000 1.016 53 L CA -0.646 54.112 54.840 -0.137 0.000 0.805 53 L CB 1.552 43.503 42.059 -0.182 0.000 1.311 53 L HN 0.574 nan 8.230 nan 0.000 0.456 54 Q N 0.761 120.507 119.800 -0.091 0.000 2.290 54 Q HA 0.546 4.836 4.340 -0.084 0.000 0.269 54 Q C -1.087 174.898 176.000 -0.025 0.000 1.016 54 Q CA -0.655 55.117 55.803 -0.051 0.000 0.754 54 Q CB 2.052 30.766 28.738 -0.039 0.000 1.247 54 Q HN 0.723 nan 8.270 nan 0.000 0.451 55 A N 2.168 124.987 122.820 -0.001 0.000 2.477 55 A HA 0.233 4.503 4.320 -0.084 0.000 0.246 55 A C 0.969 178.577 177.584 0.040 0.000 1.078 55 A CA 0.442 52.501 52.037 0.036 0.000 0.770 55 A CB 0.355 19.399 19.000 0.074 0.000 1.011 55 A HN 0.893 nan 8.150 nan 0.000 0.494 56 T N -1.117 113.477 114.554 0.068 0.000 3.044 56 T HA 0.323 4.623 4.350 -0.084 0.000 0.250 56 T C 0.569 175.318 174.700 0.082 0.000 1.081 56 T CA 0.798 62.946 62.100 0.079 0.000 1.040 56 T CB -0.042 68.894 68.868 0.113 0.000 0.962 56 T HN 0.913 nan 8.240 nan 0.000 0.506 57 T N 1.379 115.965 114.554 0.054 0.000 2.885 57 T HA 0.524 4.824 4.350 -0.084 0.000 0.322 57 T C -0.719 173.916 174.700 -0.109 0.000 1.387 57 T CA -0.311 61.795 62.100 0.009 0.000 1.041 57 T CB 1.757 70.659 68.868 0.057 0.000 1.287 57 T HN 0.421 nan 8.240 nan 0.000 0.491 58 S N 2.446 118.062 115.700 -0.140 0.000 2.608 58 S HA 0.403 4.823 4.470 -0.084 0.000 0.261 58 S C 1.168 175.591 174.600 -0.295 0.000 1.314 58 S CA -0.436 57.596 58.200 -0.280 0.000 0.992 58 S CB 0.059 63.157 63.200 -0.169 0.000 0.935 58 S HN 0.534 nan 8.310 nan 0.000 0.564 59 F N 1.049 120.814 119.950 -0.309 0.000 2.091 59 F HA -0.061 4.416 4.527 -0.084 0.000 0.299 59 F C 2.854 178.609 175.800 -0.074 0.000 1.103 59 F CA 1.492 59.217 58.000 -0.459 0.000 1.228 59 F CB -1.478 37.271 39.000 -0.418 0.000 0.984 59 F HN 0.761 nan 8.300 nan 0.000 0.477 60 A N -0.614 122.292 122.820 0.142 0.000 1.969 60 A HA -0.145 4.125 4.320 -0.084 0.000 0.218 60 A C 1.715 179.355 177.584 0.094 0.000 1.169 60 A CA 1.908 54.020 52.037 0.124 0.000 0.635 60 A CB -0.620 18.422 19.000 0.069 0.000 0.810 60 A HN 0.306 nan 8.150 nan 0.000 0.445 61 D N -1.304 119.128 120.400 0.052 0.000 2.339 61 D HA 0.080 4.670 4.640 -0.084 0.000 0.217 61 D C 0.319 176.644 176.300 0.041 0.000 1.050 61 D CA -0.010 54.014 54.000 0.040 0.000 0.856 61 D CB -0.397 40.414 40.800 0.019 0.000 0.922 61 D HN 0.333 nan 8.370 nan 0.000 0.518 62 C N 2.706 122.049 119.300 0.072 0.000 2.648 62 C HA 0.215 4.625 4.460 -0.084 0.000 0.419 62 C C -1.828 173.171 174.990 0.015 0.000 1.352 62 C CA -1.330 57.706 59.018 0.030 0.000 1.816 62 C CB -0.063 27.804 27.740 0.211 0.000 2.598 62 C HN 0.079 nan 8.230 nan 0.000 0.598 63 P HA 0.204 nan 4.420 nan 0.000 0.270 63 P C -2.586 174.699 177.300 -0.025 0.000 1.227 63 P CA -0.667 62.401 63.100 -0.053 0.000 0.788 63 P CB -0.279 31.380 31.700 -0.068 0.000 0.926 64 P HA 0.085 nan 4.420 nan 0.000 0.264 64 P C -0.647 176.648 177.300 -0.009 0.000 1.193 64 P CA 0.621 63.710 63.100 -0.019 0.000 0.763 64 P CB 0.208 31.900 31.700 -0.013 0.000 0.810 65 L N 3.404 124.616 121.223 -0.019 0.000 2.307 65 L HA 0.254 4.544 4.340 -0.084 0.000 0.282 65 L C 1.301 178.174 176.870 0.005 0.000 1.051 65 L CA -0.389 54.459 54.840 0.014 0.000 0.804 65 L CB 1.036 43.108 42.059 0.022 0.000 1.197 65 L HN 0.341 nan 8.230 nan 0.000 0.431 66 D N 1.238 121.657 120.400 0.031 0.000 2.194 66 D HA 0.006 4.596 4.640 -0.084 0.000 0.204 66 D C 0.157 176.489 176.300 0.053 0.000 0.964 66 D CA 1.285 55.300 54.000 0.025 0.000 0.846 66 D CB 0.635 41.456 40.800 0.036 0.000 0.962 66 D HN 0.141 nan 8.370 nan 0.000 0.490 67 V N 1.554 121.505 119.914 0.061 0.000 2.577 67 V HA 0.356 4.425 4.120 -0.084 0.000 0.303 67 V C -0.349 175.756 176.094 0.019 0.000 1.042 67 V CA -0.838 61.505 62.300 0.072 0.000 0.872 67 V CB 2.908 34.766 31.823 0.058 0.000 0.998 67 V HN -0.068 nan 8.190 nan 0.000 0.423 68 I N 4.215 124.798 120.570 0.022 0.000 2.441 68 I HA 0.719 4.839 4.170 -0.084 0.000 0.295 68 I C -0.907 175.207 176.117 -0.005 0.000 0.994 68 I CA -0.226 61.081 61.300 0.011 0.000 1.144 68 I CB 1.368 39.381 38.000 0.022 0.000 1.314 68 I HN 0.793 nan 8.210 nan 0.000 0.445 69 C N 8.644 127.902 119.300 -0.069 0.000 2.481 69 C HA 0.574 4.984 4.460 -0.084 0.000 0.324 69 C C -0.821 174.235 174.990 0.110 0.000 1.170 69 C CA -0.675 58.311 59.018 -0.052 0.000 1.361 69 C CB 0.745 28.313 27.740 -0.287 0.000 1.977 69 C HN 0.576 nan 8.230 nan 0.000 0.459 70 I N 8.422 129.068 120.570 0.126 0.000 2.330 70 I HA 0.403 4.523 4.170 -0.084 0.000 0.289 70 I C -1.862 174.377 176.117 0.202 0.000 1.001 70 I CA -2.626 58.799 61.300 0.207 0.000 1.193 70 I CB 1.046 39.131 38.000 0.142 0.000 1.345 70 I HN 0.482 nan 8.210 nan 0.000 0.461 71 P HA 0.292 nan 4.420 nan 0.000 0.276 71 P C 0.104 177.566 177.300 0.269 0.000 1.261 71 P CA -0.032 63.190 63.100 0.202 0.000 0.800 71 P CB 1.532 33.300 31.700 0.113 0.000 1.066 72 G N -1.681 107.215 108.800 0.161 0.000 2.736 72 G HA2 0.699 4.609 3.960 -0.084 0.000 0.229 72 G HA3 0.699 4.609 3.960 -0.084 0.000 0.229 72 G C -0.181 174.814 174.900 0.158 0.000 1.380 72 G CA -0.589 44.607 45.100 0.159 0.000 1.040 72 G HN 0.839 nan 8.290 nan 0.000 0.568 73 G N -3.096 105.730 108.800 0.044 0.000 2.355 73 G HA2 0.260 4.170 3.960 -0.084 0.000 0.619 73 G HA3 0.260 4.170 3.960 -0.084 0.000 0.619 73 G C 0.652 175.541 174.900 -0.019 0.000 1.337 73 G CA 0.463 45.564 45.100 0.002 0.000 0.993 73 G HN 0.911 nan 8.290 nan 0.000 0.599 74 T N 0.501 115.034 114.554 -0.035 0.000 2.685 74 T HA -0.127 4.173 4.350 -0.084 0.000 0.268 74 T C 2.548 177.251 174.700 0.005 0.000 1.034 74 T CA 2.901 64.979 62.100 -0.037 0.000 1.149 74 T CB -0.637 68.218 68.868 -0.021 0.000 0.860 74 T HN 1.576 nan 8.240 nan 0.000 0.449 75 G N 0.473 109.343 108.800 0.116 0.000 2.586 75 G HA2 -0.073 3.836 3.960 -0.084 0.000 0.215 75 G HA3 -0.073 3.836 3.960 -0.084 0.000 0.215 75 G C 1.572 176.451 174.900 -0.035 0.000 1.128 75 G CA 0.334 45.534 45.100 0.167 0.000 0.774 75 G HN 0.444 nan 8.290 nan 0.000 0.543 76 V N 1.363 121.230 119.914 -0.078 0.000 2.392 76 V HA -0.120 3.950 4.120 -0.084 0.000 0.249 76 V C 3.083 179.061 176.094 -0.192 0.000 1.059 76 V CA 2.025 64.177 62.300 -0.246 0.000 1.051 76 V CB -0.784 30.927 31.823 -0.186 0.000 0.658 76 V HN 0.432 nan 8.190 nan 0.000 0.455 77 G N -0.441 108.283 108.800 -0.126 0.000 2.440 77 G HA2 -0.233 3.677 3.960 -0.084 0.000 0.218 77 G HA3 -0.233 3.677 3.960 -0.084 0.000 0.218 77 G C 1.768 176.629 174.900 -0.065 0.000 1.154 77 G CA 1.055 46.103 45.100 -0.085 0.000 0.767 77 G HN 0.613 nan 8.290 nan 0.000 0.552 78 A N 0.211 123.000 122.820 -0.052 0.000 1.898 78 A HA 0.103 4.373 4.320 -0.084 0.000 0.216 78 A C 2.348 179.911 177.584 -0.034 0.000 1.181 78 A CA 1.527 53.553 52.037 -0.018 0.000 0.620 78 A CB -0.435 18.581 19.000 0.027 0.000 0.819 78 A HN 0.359 nan 8.150 nan 0.000 0.442 79 L N -0.566 120.585 121.223 -0.119 0.000 2.131 79 L HA -0.074 4.216 4.340 -0.084 0.000 0.210 79 L C 2.451 179.263 176.870 -0.097 0.000 1.092 79 L CA 1.717 56.475 54.840 -0.136 0.000 0.759 79 L CB -0.432 41.373 42.059 -0.423 0.000 0.903 79 L HN 0.420 nan 8.230 nan 0.000 0.435 80 M N -1.228 118.309 119.600 -0.106 0.000 2.539 80 M HA -0.138 4.292 4.480 -0.084 0.000 0.261 80 M C 0.585 176.856 176.300 -0.048 0.000 1.069 80 M CA 1.269 56.523 55.300 -0.076 0.000 1.081 80 M CB -0.084 32.471 32.600 -0.076 0.000 1.412 80 M HN 0.240 nan 8.290 nan 0.000 0.482 81 E N -0.480 119.699 120.200 -0.035 0.000 2.887 81 E HA 0.068 4.368 4.350 -0.084 0.000 0.206 81 E C -0.552 176.040 176.600 -0.012 0.000 0.983 81 E CA -0.130 56.258 56.400 -0.021 0.000 1.141 81 E CB 0.455 30.146 29.700 -0.014 0.000 1.061 81 E HN 0.112 nan 8.360 nan 0.000 0.468 82 D N 1.473 121.866 120.400 -0.012 0.000 2.473 82 D HA 0.144 4.734 4.640 -0.084 0.000 0.226 82 D C -1.885 174.392 176.300 -0.039 0.000 1.089 82 D CA -2.428 51.570 54.000 -0.004 0.000 0.883 82 D CB 1.552 42.380 40.800 0.046 0.000 1.029 82 D HN -0.119 nan 8.370 nan 0.000 0.517 83 P HA -0.132 nan 4.420 nan 0.000 0.220 83 P C 1.304 178.545 177.300 -0.098 0.000 1.148 83 P CA 0.865 63.928 63.100 -0.061 0.000 0.803 83 P CB 0.362 32.034 31.700 -0.046 0.000 0.782 84 Q N -0.198 119.531 119.800 -0.117 0.000 2.046 84 Q HA -0.163 4.127 4.340 -0.084 0.000 0.200 84 Q C 2.017 177.772 176.000 -0.409 0.000 0.975 84 Q CA 1.861 57.547 55.803 -0.195 0.000 0.836 84 Q CB -0.611 28.044 28.738 -0.139 0.000 0.896 84 Q HN 0.112 nan 8.270 nan 0.000 0.428 85 A N 0.772 123.373 122.820 -0.365 0.000 1.898 85 A HA -0.122 4.148 4.320 -0.084 0.000 0.216 85 A C 2.068 179.525 177.584 -0.211 0.000 1.181 85 A CA 1.137 52.912 52.037 -0.437 0.000 0.620 85 A CB -0.684 18.320 19.000 0.007 0.000 0.819 85 A HN 0.448 nan 8.150 nan 0.000 0.442 86 L N -0.764 120.386 121.223 -0.122 0.000 2.083 86 L HA -0.182 4.108 4.340 -0.084 0.000 0.209 86 L C 3.068 179.885 176.870 -0.088 0.000 1.083 86 L CA 0.995 55.789 54.840 -0.077 0.000 0.752 86 L CB -0.607 41.415 42.059 -0.062 0.000 0.899 86 L HN 0.438 nan 8.230 nan 0.000 0.433 87 A N 0.075 122.828 122.820 -0.111 0.000 1.902 87 A HA -0.261 4.009 4.320 -0.084 0.000 0.217 87 A C 2.187 179.713 177.584 -0.097 0.000 1.181 87 A CA 1.462 53.442 52.037 -0.096 0.000 0.623 87 A CB -0.820 18.127 19.000 -0.088 0.000 0.818 87 A HN 0.400 nan 8.150 nan 0.000 0.443 88 F N 0.829 120.595 119.950 -0.306 0.000 2.095 88 F HA -0.195 4.282 4.527 -0.084 0.000 0.298 88 F C 1.931 177.647 175.800 -0.141 0.000 1.104 88 F CA 1.897 59.733 58.000 -0.273 0.000 1.232 88 F CB -0.258 38.391 39.000 -0.584 0.000 0.987 88 F HN 0.191 nan 8.300 nan 0.000 0.475 89 I N 0.178 120.683 120.570 -0.108 0.000 2.226 89 I HA -0.302 3.818 4.170 -0.084 0.000 0.245 89 I C 2.578 178.585 176.117 -0.183 0.000 1.100 89 I CA 1.378 62.597 61.300 -0.134 0.000 1.374 89 I CB -0.525 37.480 38.000 0.008 0.000 1.057 89 I HN 0.100 nan 8.210 nan 0.000 0.413 90 R N 0.427 120.842 120.500 -0.141 0.000 2.081 90 R HA -0.197 4.093 4.340 -0.084 0.000 0.235 90 R C 2.340 178.548 176.300 -0.153 0.000 1.131 90 R CA 1.478 57.505 56.100 -0.121 0.000 0.960 90 R CB -0.375 29.872 30.300 -0.090 0.000 0.856 90 R HN 0.492 nan 8.270 nan 0.000 0.436 91 Q N 0.082 119.765 119.800 -0.195 0.000 2.050 91 Q HA -0.182 4.108 4.340 -0.084 0.000 0.202 91 Q C 2.280 178.139 176.000 -0.235 0.000 0.980 91 Q CA 1.280 56.967 55.803 -0.193 0.000 0.840 91 Q CB 0.016 28.639 28.738 -0.191 0.000 0.898 91 Q HN 0.292 nan 8.270 nan 0.000 0.424 92 Q N -0.146 119.427 119.800 -0.378 0.000 2.079 92 Q HA -0.082 4.208 4.340 -0.084 0.000 0.200 92 Q C 2.099 177.981 176.000 -0.196 0.000 0.974 92 Q CA 1.400 56.999 55.803 -0.339 0.000 0.840 92 Q CB -0.286 28.133 28.738 -0.532 0.000 0.898 92 Q HN 0.387 nan 8.270 nan 0.000 0.430 93 A N 1.007 123.725 122.820 -0.171 0.000 2.019 93 A HA -0.027 4.243 4.320 -0.084 0.000 0.219 93 A C 2.279 179.807 177.584 -0.094 0.000 1.164 93 A CA 1.467 53.440 52.037 -0.106 0.000 0.644 93 A CB -0.454 18.495 19.000 -0.084 0.000 0.805 93 A HN 0.345 nan 8.150 nan 0.000 0.449 94 A N -0.547 122.212 122.820 -0.101 0.000 1.972 94 A HA -0.102 4.168 4.320 -0.084 0.000 0.219 94 A C 2.183 179.719 177.584 -0.080 0.000 1.169 94 A CA 1.517 53.504 52.037 -0.083 0.000 0.635 94 A CB -0.230 18.722 19.000 -0.080 0.000 0.810 94 A HN 0.528 nan 8.150 nan 0.000 0.446 95 R N -1.664 118.783 120.500 -0.088 0.000 2.487 95 R HA 0.350 4.640 4.340 -0.084 0.000 0.272 95 R C 0.517 176.767 176.300 -0.084 0.000 0.928 95 R CA 0.374 56.426 56.100 -0.080 0.000 1.077 95 R CB 0.391 30.648 30.300 -0.071 0.000 1.265 95 R HN 0.387 nan 8.270 nan 0.000 0.537 96 A N 1.218 123.986 122.820 -0.087 0.000 2.445 96 A HA 0.089 4.359 4.320 -0.084 0.000 0.242 96 A C 0.993 178.504 177.584 -0.121 0.000 1.075 96 A CA -0.131 51.859 52.037 -0.078 0.000 0.777 96 A CB 0.488 19.456 19.000 -0.053 0.000 1.013 96 A HN 0.231 nan 8.150 nan 0.000 0.493 97 R N 0.092 120.506 120.500 -0.142 0.000 2.092 97 R HA -0.060 4.230 4.340 -0.084 0.000 0.231 97 R C -0.709 175.217 176.300 -0.625 0.000 1.119 97 R CA 1.324 57.225 56.100 -0.332 0.000 0.970 97 R CB -0.084 30.063 30.300 -0.255 0.000 0.864 97 R HN 0.748 nan 8.270 nan 0.000 0.440 98 Y N -1.315 118.972 120.300 -0.022 0.000 2.442 98 Y HA 0.369 4.869 4.550 -0.083 0.000 0.344 98 Y C -0.740 175.164 175.900 0.006 0.000 0.976 98 Y CA -1.007 57.093 58.100 0.000 0.000 1.040 98 Y CB 2.331 40.799 38.460 0.014 0.000 1.228 98 Y HN -0.358 nan 8.280 nan 0.000 0.451 99 V N 3.023 123.033 119.914 0.160 0.000 2.378 99 V HA 0.690 4.760 4.120 -0.084 0.000 0.288 99 V C -0.267 175.902 176.094 0.125 0.000 1.016 99 V CA -0.498 61.859 62.300 0.095 0.000 0.840 99 V CB 1.364 33.207 31.823 0.033 0.000 0.994 99 V HN 0.910 nan 8.190 nan 0.000 0.431 100 T N 1.314 115.932 114.554 0.106 0.000 2.864 100 T HA 0.905 5.205 4.350 -0.084 0.000 0.299 100 T C -0.512 174.165 174.700 -0.037 0.000 1.166 100 T CA -0.309 61.849 62.100 0.097 0.000 1.007 100 T CB 2.306 71.362 68.868 0.314 0.000 1.219 100 T HN 0.981 nan 8.240 nan 0.000 0.506 101 S N -0.365 115.203 115.700 -0.220 0.000 2.588 101 S HA 0.731 5.151 4.470 -0.084 0.000 0.269 101 S C -1.636 172.698 174.600 -0.444 0.000 1.157 101 S CA -0.826 57.242 58.200 -0.221 0.000 0.824 101 S CB 1.321 64.466 63.200 -0.092 0.000 1.126 101 S HN 0.999 nan 8.310 nan 0.000 0.464 102 V N 1.380 121.143 119.914 -0.251 0.000 2.656 102 V HA 0.848 4.918 4.120 -0.084 0.000 0.307 102 V C 0.860 176.928 176.094 -0.044 0.000 1.051 102 V CA 0.507 62.688 62.300 -0.198 0.000 0.893 102 V CB 0.794 32.544 31.823 -0.121 0.000 0.999 102 V HN 1.483 nan 8.190 nan 0.000 0.426 103 S N 3.538 119.240 115.700 0.003 0.000 3.762 103 S HA -0.277 4.142 4.470 -0.084 0.000 0.627 103 S C 1.548 176.172 174.600 0.040 0.000 2.389 103 S CA 2.074 60.323 58.200 0.082 0.000 3.978 103 S CB -1.311 61.961 63.200 0.120 0.000 0.234 103 S HN 1.827 nan 8.310 nan 0.000 0.960 104 T N 0.447 115.005 114.554 0.008 0.000 3.163 104 T HA 0.279 4.579 4.350 -0.084 0.000 0.260 104 T C 1.776 176.443 174.700 -0.054 0.000 1.156 104 T CA 1.378 63.432 62.100 -0.076 0.000 1.072 104 T CB -1.041 67.677 68.868 -0.248 0.000 0.937 104 T HN 1.173 nan 8.240 nan 0.000 0.528 105 G N 2.176 110.975 108.800 -0.001 0.000 2.462 105 G HA2 -0.235 3.675 3.960 -0.084 0.000 0.220 105 G HA3 -0.235 3.675 3.960 -0.084 0.000 0.220 105 G C 1.830 176.714 174.900 -0.025 0.000 1.121 105 G CA 1.059 46.169 45.100 0.015 0.000 0.758 105 G HN 0.720 nan 8.290 nan 0.000 0.559 106 S N 0.515 116.188 115.700 -0.044 0.000 2.423 106 S HA 0.046 4.466 4.470 -0.084 0.000 0.231 106 S C 2.219 176.784 174.600 -0.058 0.000 1.014 106 S CA 0.741 58.909 58.200 -0.053 0.000 0.965 106 S CB -0.292 62.870 63.200 -0.064 0.000 0.785 106 S HN 0.331 nan 8.310 nan 0.000 0.495 107 L N 1.080 122.261 121.223 -0.069 0.000 2.201 107 L HA -0.030 4.259 4.340 -0.084 0.000 0.212 107 L C 2.504 179.331 176.870 -0.071 0.000 1.105 107 L CA 0.685 55.480 54.840 -0.074 0.000 0.775 107 L CB -0.767 41.236 42.059 -0.094 0.000 0.913 107 L HN 0.254 nan 8.230 nan 0.000 0.440 108 V N 0.028 119.897 119.914 -0.075 0.000 2.323 108 V HA -0.239 3.831 4.120 -0.084 0.000 0.244 108 V C 2.430 178.497 176.094 -0.044 0.000 1.041 108 V CA 1.344 63.600 62.300 -0.072 0.000 1.025 108 V CB -0.387 31.384 31.823 -0.086 0.000 0.656 108 V HN 0.326 nan 8.190 nan 0.000 0.451 109 L N 0.736 121.940 121.223 -0.032 0.000 2.043 109 L HA -0.156 4.134 4.340 -0.084 0.000 0.212 109 L C 2.664 179.514 176.870 -0.033 0.000 1.075 109 L CA 1.907 56.732 54.840 -0.026 0.000 0.752 109 L CB -1.246 40.800 42.059 -0.021 0.000 0.891 109 L HN 0.492 nan 8.230 nan 0.000 0.432 110 G N -0.481 108.295 108.800 -0.039 0.000 2.421 110 G HA2 -0.244 3.666 3.960 -0.084 0.000 0.216 110 G HA3 -0.244 3.666 3.960 -0.084 0.000 0.216 110 G C 1.762 176.640 174.900 -0.036 0.000 1.171 110 G CA 0.782 45.859 45.100 -0.038 0.000 0.775 110 G HN 0.477 nan 8.290 nan 0.000 0.543 111 A N 0.966 123.762 122.820 -0.041 0.000 1.972 111 A HA 0.315 4.585 4.320 -0.084 0.000 0.219 111 A C 2.620 180.181 177.584 -0.038 0.000 1.169 111 A CA 2.006 54.019 52.037 -0.040 0.000 0.635 111 A CB -0.510 18.462 19.000 -0.047 0.000 0.810 111 A HN 0.819 nan 8.150 nan 0.000 0.446 112 A N -1.772 121.025 122.820 -0.039 0.000 2.235 112 A HA 0.395 4.665 4.320 -0.084 0.000 0.208 112 A C 1.773 179.334 177.584 -0.038 0.000 1.172 112 A CA 1.217 53.230 52.037 -0.040 0.000 0.786 112 A CB -0.940 18.036 19.000 -0.039 0.000 0.804 112 A HN 1.890 nan 8.150 nan 0.000 0.479 113 G N -1.438 107.342 108.800 -0.033 0.000 2.136 113 G HA2 -0.222 3.688 3.960 -0.084 0.000 0.242 113 G HA3 -0.222 3.688 3.960 -0.084 0.000 0.242 113 G C 0.515 175.398 174.900 -0.029 0.000 0.989 113 G CA 0.402 45.484 45.100 -0.030 0.000 0.682 113 G HN 0.498 nan 8.290 nan 0.000 0.522 114 L N -0.547 120.659 121.223 -0.029 0.000 2.640 114 L HA 0.414 4.704 4.340 -0.084 0.000 0.230 114 L C 1.918 178.775 176.870 -0.021 0.000 1.123 114 L CA 0.137 54.961 54.840 -0.027 0.000 0.900 114 L CB 0.178 42.221 42.059 -0.028 0.000 1.146 114 L HN 0.267 nan 8.230 nan 0.000 0.484 115 L N -0.826 120.384 121.223 -0.022 0.000 2.857 115 L HA 0.185 4.475 4.340 -0.084 0.000 0.249 115 L C 0.328 177.188 176.870 -0.017 0.000 1.172 115 L CA -0.234 54.594 54.840 -0.020 0.000 0.980 115 L CB 0.168 42.210 42.059 -0.028 0.000 1.299 115 L HN 0.163 nan 8.230 nan 0.000 0.535 116 Q N 1.528 121.318 119.800 -0.016 0.000 2.244 116 Q HA 0.116 4.406 4.340 -0.084 0.000 0.276 116 Q C 1.233 177.227 176.000 -0.009 0.000 1.122 116 Q CA 0.939 56.734 55.803 -0.013 0.000 0.920 116 Q CB 0.582 29.312 28.738 -0.013 0.000 1.186 116 Q HN 0.487 nan 8.270 nan 0.000 0.393 117 G N 2.807 111.604 108.800 -0.006 0.000 2.153 117 G HA2 -0.240 3.670 3.960 -0.084 0.000 0.252 117 G HA3 -0.240 3.670 3.960 -0.084 0.000 0.252 117 G C -0.060 174.840 174.900 0.001 0.000 0.994 117 G CA 0.094 45.194 45.100 -0.001 0.000 0.698 117 G HN 0.387 nan 8.290 nan 0.000 0.521 118 K N 0.229 120.628 120.400 -0.002 0.000 2.221 118 K HA 0.447 4.717 4.320 -0.084 0.000 0.258 118 K C 0.667 177.268 176.600 0.002 0.000 0.944 118 K CA -0.888 55.400 56.287 0.002 0.000 0.823 118 K CB 1.417 33.916 32.500 -0.000 0.000 1.113 118 K HN 0.333 nan 8.250 nan 0.000 0.431 119 R N 0.903 121.409 120.500 0.011 0.000 2.489 119 R HA 0.421 4.711 4.340 -0.084 0.000 0.287 119 R C -0.128 176.177 176.300 0.008 0.000 1.053 119 R CA -0.018 56.091 56.100 0.015 0.000 1.036 119 R CB 0.601 30.919 30.300 0.029 0.000 0.966 119 R HN 0.703 nan 8.270 nan 0.000 0.432 120 A N 1.697 124.510 122.820 -0.010 0.000 2.612 120 A HA 0.558 4.828 4.320 -0.084 0.000 0.293 120 A C -0.905 176.643 177.584 -0.060 0.000 1.075 120 A CA -0.588 51.432 52.037 -0.028 0.000 0.680 120 A CB 2.265 21.235 19.000 -0.050 0.000 1.279 120 A HN 0.555 nan 8.150 nan 0.000 0.411 121 T N -0.798 113.731 114.554 -0.042 0.000 2.883 121 T HA 0.885 5.184 4.350 -0.084 0.000 0.284 121 T C -0.289 174.362 174.700 -0.081 0.000 1.041 121 T CA 0.418 62.494 62.100 -0.040 0.000 1.007 121 T CB 1.887 70.837 68.868 0.136 0.000 1.220 121 T HN 1.539 nan 8.240 nan 0.000 0.552 122 T N -0.583 113.961 114.554 -0.016 0.000 2.661 122 T HA 0.302 4.602 4.350 -0.084 0.000 0.305 122 T C -1.547 173.288 174.700 0.225 0.000 1.441 122 T CA -0.604 61.528 62.100 0.053 0.000 0.999 122 T CB 0.577 69.427 68.868 -0.030 0.000 1.650 122 T HN 0.710 nan 8.240 nan 0.000 0.489 123 H N 2.066 121.215 119.070 0.131 0.000 3.001 123 H HA 0.018 4.525 4.556 -0.081 0.000 0.334 123 H C 1.572 177.032 175.328 0.220 0.000 1.034 123 H CA 0.988 57.135 56.048 0.164 0.000 1.420 123 H CB 0.392 30.211 29.762 0.094 0.000 1.405 123 H HN 0.765 nan 8.280 nan 0.000 0.593 124 W N 4.172 125.463 121.300 -0.015 0.000 2.325 124 W HA -0.173 4.488 4.660 0.001 0.000 0.299 124 W C 1.161 177.820 176.519 0.233 0.000 1.215 124 W CA 0.989 58.401 57.345 0.112 0.000 1.244 124 W CB -1.099 28.336 29.460 -0.042 0.000 1.140 124 W HN 0.600 nan 8.180 nan 0.000 0.523 125 A N -0.312 122.193 122.820 -0.525 0.000 2.119 125 A HA -0.049 4.221 4.320 -0.084 0.000 0.217 125 A C 1.024 178.264 177.584 -0.573 0.000 1.153 125 A CA 0.831 52.347 52.037 -0.868 0.000 0.692 125 A CB -0.920 17.308 19.000 -1.286 0.000 0.799 125 A HN 0.432 nan 8.150 nan 0.000 0.458 126 Y N -2.755 117.525 120.300 -0.033 0.000 2.557 126 Y HA 0.172 4.673 4.550 -0.081 0.000 0.247 126 Y C 1.745 177.677 175.900 0.054 0.000 1.164 126 Y CA -0.507 57.582 58.100 -0.019 0.000 1.218 126 Y CB -0.116 38.307 38.460 -0.062 0.000 1.210 126 Y HN 0.461 nan 8.280 nan 0.000 0.529 127 H N 1.726 120.876 119.070 0.134 0.000 2.421 127 H HA -0.144 4.365 4.556 -0.078 0.000 0.298 127 H C 1.538 176.912 175.328 0.076 0.000 1.087 127 H CA 1.924 58.038 56.048 0.109 0.000 1.330 127 H CB 0.362 30.216 29.762 0.154 0.000 1.388 127 H HN 0.687 nan 8.280 nan 0.000 0.526 128 E N 0.481 120.793 120.200 0.187 0.000 2.472 128 E HA -0.092 4.207 4.350 -0.084 0.000 0.200 128 E C 1.709 178.344 176.600 0.059 0.000 1.046 128 E CA 0.404 56.876 56.400 0.119 0.000 0.871 128 E CB -0.239 29.515 29.700 0.089 0.000 0.806 128 E HN 0.445 nan 8.360 nan 0.000 0.533 129 L N 0.555 121.807 121.223 0.049 0.000 2.558 129 L HA 0.074 4.364 4.340 -0.084 0.000 0.225 129 L C 2.094 178.955 176.870 -0.014 0.000 1.128 129 L CA -0.004 54.853 54.840 0.028 0.000 0.868 129 L CB -0.143 41.951 42.059 0.058 0.000 1.006 129 L HN 0.191 nan 8.230 nan 0.000 0.454 130 L N -0.011 121.178 121.223 -0.057 0.000 2.044 130 L HA -0.130 4.160 4.340 -0.084 0.000 0.205 130 L C 2.917 179.759 176.870 -0.046 0.000 1.075 130 L CA 1.232 56.019 54.840 -0.089 0.000 0.747 130 L CB -0.601 41.342 42.059 -0.193 0.000 0.903 130 L HN 0.256 nan 8.230 nan 0.000 0.435 131 A N 0.554 123.361 122.820 -0.021 0.000 1.908 131 A HA -0.117 4.153 4.320 -0.084 0.000 0.218 131 A C -0.134 177.449 177.584 -0.000 0.000 1.181 131 A CA 1.625 53.660 52.037 -0.002 0.000 0.627 131 A CB -1.867 17.145 19.000 0.021 0.000 0.818 131 A HN 0.308 nan 8.150 nan 0.000 0.445 132 P HA -0.058 nan 4.420 nan 0.000 0.225 132 P C 0.861 178.158 177.300 -0.005 0.000 1.148 132 P CA 0.773 63.875 63.100 0.002 0.000 0.779 132 P CB -0.149 31.555 31.700 0.007 0.000 0.780 133 L N -1.817 119.398 121.223 -0.014 0.000 2.612 133 L HA 0.294 4.584 4.340 -0.084 0.000 0.230 133 L C 1.569 178.428 176.870 -0.019 0.000 1.140 133 L CA 0.590 55.419 54.840 -0.019 0.000 0.896 133 L CB -0.840 41.202 42.059 -0.028 0.000 1.065 133 L HN 0.107 nan 8.230 nan 0.000 0.447 134 G N -0.237 108.554 108.800 -0.014 0.000 2.175 134 G HA2 -0.270 3.640 3.960 -0.084 0.000 0.244 134 G HA3 -0.270 3.640 3.960 -0.084 0.000 0.244 134 G C 0.439 175.332 174.900 -0.013 0.000 0.982 134 G CA -0.019 45.074 45.100 -0.011 0.000 0.641 134 G HN 0.490 nan 8.290 nan 0.000 0.527 135 A N -0.141 122.666 122.820 -0.021 0.000 2.332 135 A HA 0.714 4.984 4.320 -0.084 0.000 0.258 135 A C 0.458 178.032 177.584 -0.017 0.000 1.087 135 A CA -0.027 51.994 52.037 -0.026 0.000 0.802 135 A CB 0.324 19.294 19.000 -0.051 0.000 1.042 135 A HN 0.800 nan 8.150 nan 0.000 0.489 136 I N 3.070 123.634 120.570 -0.010 0.000 2.291 136 I HA 0.235 4.355 4.170 -0.084 0.000 0.292 136 I C -1.962 174.154 176.117 -0.002 0.000 1.064 136 I CA -1.784 59.520 61.300 0.005 0.000 1.269 136 I CB 1.204 39.214 38.000 0.016 0.000 1.418 136 I HN 0.424 nan 8.210 nan 0.000 0.485 137 P HA 0.139 nan 4.420 nan 0.000 0.276 137 P C -0.699 176.638 177.300 0.061 0.000 1.235 137 P CA -0.065 63.029 63.100 -0.009 0.000 0.772 137 P CB 1.417 33.143 31.700 0.044 0.000 0.871 138 V N 4.610 124.563 119.914 0.065 0.000 2.531 138 V HA 0.187 4.257 4.120 -0.084 0.000 0.301 138 V C 0.415 176.532 176.094 0.038 0.000 1.034 138 V CA -0.559 61.782 62.300 0.069 0.000 0.865 138 V CB 1.329 33.194 31.823 0.070 0.000 0.995 138 V HN 0.561 nan 8.190 nan 0.000 0.424 139 H N 4.343 123.473 119.070 0.101 0.000 2.745 139 H HA 0.472 4.980 4.556 -0.081 0.000 0.235 139 H C -0.243 175.105 175.328 0.034 0.000 1.815 139 H CA 0.073 56.111 56.048 -0.016 0.000 1.321 139 H CB 0.351 30.038 29.762 -0.125 0.000 1.716 139 H HN 0.684 nan 8.280 nan 0.000 0.546 140 E N 0.534 120.818 120.200 0.141 0.000 2.383 140 E HA 0.194 4.494 4.350 -0.084 0.000 0.275 140 E C 0.655 177.327 176.600 0.120 0.000 0.918 140 E CA -0.763 55.706 56.400 0.115 0.000 0.764 140 E CB 2.642 32.401 29.700 0.098 0.000 1.252 140 E HN 0.242 nan 8.360 nan 0.000 0.449 141 R N 0.593 121.159 120.500 0.109 0.000 2.115 141 R HA 0.024 4.314 4.340 -0.084 0.000 0.230 141 R C 0.006 176.386 176.300 0.134 0.000 1.111 141 R CA 0.980 57.152 56.100 0.119 0.000 0.976 141 R CB 0.370 30.737 30.300 0.112 0.000 0.870 141 R HN 0.236 nan 8.270 nan 0.000 0.445 142 V N 1.067 121.060 119.914 0.132 0.000 2.569 142 V HA 0.354 4.423 4.120 -0.084 0.000 0.301 142 V C -1.036 175.133 176.094 0.124 0.000 1.044 142 V CA -0.874 61.518 62.300 0.154 0.000 0.874 142 V CB 2.008 33.934 31.823 0.173 0.000 1.002 142 V HN -0.198 nan 8.190 nan 0.000 0.424 143 V N 5.045 125.032 119.914 0.120 0.000 2.540 143 V HA 0.603 4.673 4.120 -0.084 0.000 0.302 143 V C -0.085 176.069 176.094 0.099 0.000 1.035 143 V CA -0.719 61.638 62.300 0.095 0.000 0.873 143 V CB 2.035 33.904 31.823 0.076 0.000 0.992 143 V HN 0.902 nan 8.190 nan 0.000 0.428 144 R N 2.760 123.313 120.500 0.088 0.000 2.589 144 R HA 0.627 4.917 4.340 -0.084 0.000 0.293 144 R C -1.521 174.822 176.300 0.072 0.000 0.963 144 R CA -0.468 55.687 56.100 0.092 0.000 0.905 144 R CB 1.517 31.871 30.300 0.089 0.000 1.144 144 R HN 0.747 nan 8.270 nan 0.000 0.459 145 D N 3.094 123.538 120.400 0.073 0.000 2.319 145 D HA 0.258 4.848 4.640 -0.084 0.000 0.237 145 D C 0.397 176.727 176.300 0.050 0.000 1.353 145 D CA 0.876 54.907 54.000 0.052 0.000 0.992 145 D CB 1.116 41.939 40.800 0.038 0.000 1.368 145 D HN 0.817 nan 8.370 nan 0.000 0.564 146 G N 4.583 113.410 108.800 0.046 0.000 2.596 146 G HA2 -0.363 3.546 3.960 -0.084 0.000 0.304 146 G HA3 -0.363 3.546 3.960 -0.084 0.000 0.304 146 G C 0.728 175.661 174.900 0.056 0.000 1.189 146 G CA 0.581 45.701 45.100 0.033 0.000 0.986 146 G HN 0.667 nan 8.290 nan 0.000 0.548 147 N N 1.197 119.909 118.700 0.019 0.000 2.268 147 N HA 0.243 4.933 4.740 -0.084 0.000 0.204 147 N C 0.560 176.147 175.510 0.129 0.000 1.124 147 N CA 0.111 53.175 53.050 0.024 0.000 0.838 147 N CB -0.117 38.268 38.487 -0.170 0.000 0.994 147 N HN 0.610 nan 8.380 nan 0.000 0.489 148 L N 0.835 122.124 121.223 0.110 0.000 2.326 148 L HA 0.396 4.685 4.340 -0.084 0.000 0.278 148 L C -0.082 176.888 176.870 0.168 0.000 1.092 148 L CA -0.368 54.544 54.840 0.121 0.000 0.810 148 L CB 1.137 43.236 42.059 0.066 0.000 1.153 148 L HN 0.006 nan 8.230 nan 0.000 0.439 149 L N 3.006 124.349 121.223 0.200 0.000 2.439 149 L HA 0.497 4.787 4.340 -0.084 0.000 0.270 149 L C -0.465 176.511 176.870 0.177 0.000 0.972 149 L CA -0.426 54.555 54.840 0.235 0.000 0.836 149 L CB 2.306 44.563 42.059 0.330 0.000 1.255 149 L HN 0.618 nan 8.230 nan 0.000 0.404 150 T N -0.532 114.082 114.554 0.100 0.000 2.863 150 T HA 0.756 5.056 4.350 -0.084 0.000 0.285 150 T C -0.020 174.675 174.700 -0.008 0.000 1.009 150 T CA -0.692 61.387 62.100 -0.035 0.000 0.989 150 T CB 2.101 70.952 68.868 -0.028 0.000 1.004 150 T HN 0.576 nan 8.240 nan 0.000 0.455 151 G N 0.650 109.361 108.800 -0.148 0.000 2.410 151 G HA2 0.640 4.550 3.960 -0.084 0.000 0.330 151 G HA3 0.640 4.550 3.960 -0.084 0.000 0.330 151 G C 0.434 175.346 174.900 0.020 0.000 1.142 151 G CA -0.536 44.551 45.100 -0.022 0.000 0.902 151 G HN 0.997 nan 8.290 nan 0.000 0.491 152 G N -0.448 108.404 108.800 0.087 0.000 2.468 152 G HA2 0.482 4.392 3.960 -0.084 0.000 0.264 152 G HA3 0.482 4.392 3.960 -0.084 0.000 0.264 152 G C 0.818 175.784 174.900 0.111 0.000 1.460 152 G CA 0.067 45.236 45.100 0.115 0.000 1.060 152 G HN 0.934 nan 8.290 nan 0.000 0.543 153 G N -1.442 107.420 108.800 0.103 0.000 2.491 153 G HA2 0.325 4.235 3.960 -0.084 0.000 0.238 153 G HA3 0.325 4.235 3.960 -0.084 0.000 0.238 153 G C 1.186 176.182 174.900 0.160 0.000 1.277 153 G CA 0.266 45.439 45.100 0.122 0.000 0.851 153 G HN 0.678 nan 8.290 nan 0.000 0.573 154 I N 0.337 121.033 120.570 0.211 0.000 4.800 154 I HA -0.460 3.660 4.170 -0.084 0.000 0.053 154 I C 2.913 179.100 176.117 0.117 0.000 0.636 154 I CA 2.850 64.241 61.300 0.152 0.000 0.444 154 I CB -1.387 36.711 38.000 0.164 0.000 0.451 154 I HN 0.686 nan 8.210 nan 0.000 0.162 155 T N -0.465 114.161 114.554 0.120 0.000 3.025 155 T HA 0.089 4.389 4.350 -0.084 0.000 0.270 155 T C 1.625 176.396 174.700 0.119 0.000 1.126 155 T CA 0.999 63.164 62.100 0.108 0.000 1.105 155 T CB -0.425 68.514 68.868 0.119 0.000 0.884 155 T HN 0.624 nan 8.240 nan 0.000 0.522 156 A N 1.605 124.503 122.820 0.130 0.000 2.076 156 A HA 0.218 4.488 4.320 -0.084 0.000 0.220 156 A C 2.641 180.332 177.584 0.177 0.000 1.160 156 A CA 1.377 53.502 52.037 0.147 0.000 0.653 156 A CB -1.583 17.498 19.000 0.135 0.000 0.801 156 A HN 0.620 nan 8.150 nan 0.000 0.455 157 G N 0.407 109.302 108.800 0.158 0.000 2.469 157 G HA2 -0.266 3.644 3.960 -0.084 0.000 0.220 157 G HA3 -0.266 3.644 3.960 -0.084 0.000 0.220 157 G C 1.451 176.500 174.900 0.247 0.000 1.136 157 G CA 1.270 46.514 45.100 0.240 0.000 0.759 157 G HN 0.546 nan 8.290 nan 0.000 0.562 158 I N 0.734 121.352 120.570 0.080 0.000 2.202 158 I HA -0.093 4.027 4.170 -0.084 0.000 0.242 158 I C 2.268 178.349 176.117 -0.061 0.000 1.091 158 I CA 1.108 62.352 61.300 -0.094 0.000 1.368 158 I CB -0.196 37.587 38.000 -0.361 0.000 1.058 158 I HN 0.020 nan 8.210 nan 0.000 0.410 159 D N 0.857 121.300 120.400 0.072 0.000 2.117 159 D HA -0.216 4.374 4.640 -0.084 0.000 0.197 159 D C 1.948 178.319 176.300 0.119 0.000 0.987 159 D CA 1.317 55.403 54.000 0.142 0.000 0.829 159 D CB -0.437 40.482 40.800 0.198 0.000 0.961 159 D HN 0.308 nan 8.370 nan 0.000 0.460 160 F N 1.942 121.917 119.950 0.042 0.000 2.095 160 F HA -0.204 4.272 4.527 -0.085 0.000 0.298 160 F C 2.157 177.966 175.800 0.014 0.000 1.104 160 F CA 1.967 59.988 58.000 0.034 0.000 1.232 160 F CB -0.367 38.663 39.000 0.050 0.000 0.987 160 F HN -0.059 nan 8.300 nan 0.000 0.475 161 A N 0.797 123.413 122.820 -0.340 0.000 1.930 161 A HA -0.046 4.224 4.320 -0.084 0.000 0.217 161 A C 2.309 179.710 177.584 -0.304 0.000 1.175 161 A CA 1.557 53.311 52.037 -0.472 0.000 0.627 161 A CB -1.163 17.784 19.000 -0.087 0.000 0.815 161 A HN 0.543 nan 8.150 nan 0.000 0.443 162 L N -0.713 120.410 121.223 -0.167 0.000 2.093 162 L HA -0.143 4.146 4.340 -0.084 0.000 0.208 162 L C 2.747 179.550 176.870 -0.111 0.000 1.085 162 L CA 1.634 56.414 54.840 -0.099 0.000 0.755 162 L CB -0.750 41.297 42.059 -0.020 0.000 0.904 162 L HN 0.336 nan 8.230 nan 0.000 0.435 163 T N 0.208 114.680 114.554 -0.138 0.000 2.708 163 T HA -0.207 4.092 4.350 -0.084 0.000 0.266 163 T C 1.821 176.386 174.700 -0.224 0.000 1.037 163 T CA 1.407 63.428 62.100 -0.131 0.000 1.146 163 T CB -0.266 68.550 68.868 -0.085 0.000 0.865 163 T HN 0.130 nan 8.240 nan 0.000 0.435 164 L N 1.494 122.478 121.223 -0.399 0.000 2.046 164 L HA 0.074 4.363 4.340 -0.084 0.000 0.208 164 L C 2.600 179.292 176.870 -0.297 0.000 1.077 164 L CA 1.826 56.379 54.840 -0.479 0.000 0.747 164 L CB -1.041 40.603 42.059 -0.692 0.000 0.896 164 L HN 0.225 nan 8.230 nan 0.000 0.432 165 A N -0.410 122.299 122.820 -0.185 0.000 1.908 165 A HA -0.165 4.105 4.320 -0.084 0.000 0.218 165 A C 2.448 180.058 177.584 0.045 0.000 1.181 165 A CA 1.943 53.969 52.037 -0.018 0.000 0.627 165 A CB -1.177 17.806 19.000 -0.028 0.000 0.818 165 A HN 0.587 nan 8.150 nan 0.000 0.445 166 A N -0.707 122.099 122.820 -0.023 0.000 1.969 166 A HA -0.093 4.177 4.320 -0.084 0.000 0.218 166 A C 1.929 179.506 177.584 -0.011 0.000 1.169 166 A CA 1.572 53.613 52.037 0.006 0.000 0.635 166 A CB -0.314 18.680 19.000 -0.010 0.000 0.810 166 A HN 0.461 nan 8.150 nan 0.000 0.445 167 E N 0.128 120.276 120.200 -0.086 0.000 2.107 167 E HA -0.069 4.231 4.350 -0.084 0.000 0.191 167 E C 2.025 178.578 176.600 -0.078 0.000 0.982 167 E CA 0.750 57.097 56.400 -0.090 0.000 0.809 167 E CB -0.402 29.163 29.700 -0.226 0.000 0.756 167 E HN 0.669 nan 8.360 nan 0.000 0.459 168 L N -0.736 120.402 121.223 -0.141 0.000 2.093 168 L HA -0.102 4.188 4.340 -0.084 0.000 0.208 168 L C 1.627 178.148 176.870 -0.582 0.000 1.085 168 L CA 1.020 55.697 54.840 -0.271 0.000 0.755 168 L CB -0.127 41.801 42.059 -0.217 0.000 0.904 168 L HN 0.035 nan 8.230 nan 0.000 0.435 169 F N -1.243 118.692 119.950 -0.025 0.000 2.056 169 F HA 0.217 4.693 4.527 -0.084 0.000 0.210 169 F C -0.121 175.672 175.800 -0.013 0.000 1.238 169 F CA -0.585 57.405 58.000 -0.016 0.000 1.288 169 F CB -0.004 38.982 39.000 -0.025 0.000 1.811 169 F HN -0.012 nan 8.300 nan 0.000 0.251 170 D N -1.388 119.132 120.400 0.201 0.000 2.692 170 D HA 0.428 5.018 4.640 -0.084 0.000 0.290 170 D C 0.215 176.556 176.300 0.068 0.000 1.281 170 D CA -0.204 53.853 54.000 0.094 0.000 0.804 170 D CB 0.739 41.586 40.800 0.078 0.000 1.331 170 D HN 0.343 nan 8.370 nan 0.000 0.432 171 A N 0.160 123.004 122.820 0.041 0.000 1.933 171 A HA 0.172 4.442 4.320 -0.084 0.000 0.218 171 A C 2.134 179.733 177.584 0.024 0.000 1.175 171 A CA 2.636 54.690 52.037 0.027 0.000 0.628 171 A CB -1.302 17.711 19.000 0.021 0.000 0.814 171 A HN 0.812 nan 8.150 nan 0.000 0.444 172 A N -0.959 121.876 122.820 0.025 0.000 1.908 172 A HA -0.120 4.150 4.320 -0.084 0.000 0.218 172 A C 2.316 179.903 177.584 0.005 0.000 1.181 172 A CA 2.400 54.446 52.037 0.015 0.000 0.627 172 A CB -1.234 17.776 19.000 0.016 0.000 0.818 172 A HN 0.434 nan 8.150 nan 0.000 0.445 173 T N 0.045 114.605 114.554 0.011 0.000 2.737 173 T HA 0.059 4.359 4.350 -0.084 0.000 0.265 173 T C 2.264 176.944 174.700 -0.034 0.000 1.038 173 T CA 1.445 63.528 62.100 -0.029 0.000 1.144 173 T CB -0.449 68.396 68.868 -0.038 0.000 0.866 173 T HN 0.596 nan 8.240 nan 0.000 0.434 174 A N 1.365 124.184 122.820 -0.002 0.000 1.908 174 A HA -0.196 4.074 4.320 -0.084 0.000 0.218 174 A C 2.265 179.850 177.584 0.001 0.000 1.181 174 A CA 1.680 53.713 52.037 -0.006 0.000 0.627 174 A CB -0.693 18.309 19.000 0.004 0.000 0.818 174 A HN 0.534 nan 8.150 nan 0.000 0.445 175 Q N -1.186 118.618 119.800 0.008 0.000 2.119 175 Q HA -0.167 4.122 4.340 -0.084 0.000 0.201 175 Q C 2.363 178.368 176.000 0.008 0.000 0.972 175 Q CA 1.556 57.367 55.803 0.014 0.000 0.847 175 Q CB -0.167 28.578 28.738 0.012 0.000 0.903 175 Q HN 0.719 nan 8.270 nan 0.000 0.433 176 R N 0.175 120.671 120.500 -0.007 0.000 2.081 176 R HA -0.137 4.153 4.340 -0.084 0.000 0.235 176 R C 2.030 178.320 176.300 -0.016 0.000 1.131 176 R CA 1.310 57.402 56.100 -0.015 0.000 0.960 176 R CB -0.132 30.150 30.300 -0.029 0.000 0.856 176 R HN 0.093 nan 8.270 nan 0.000 0.436 177 V N 1.304 121.202 119.914 -0.027 0.000 2.343 177 V HA -0.264 3.806 4.120 -0.084 0.000 0.247 177 V C 2.536 178.632 176.094 0.004 0.000 1.051 177 V CA 2.125 64.408 62.300 -0.028 0.000 1.036 177 V CB -0.678 31.114 31.823 -0.052 0.000 0.654 177 V HN 0.501 nan 8.190 nan 0.000 0.451 178 Q N -0.543 119.274 119.800 0.029 0.000 2.077 178 Q HA -0.282 4.008 4.340 -0.084 0.000 0.206 178 Q C 2.256 178.307 176.000 0.084 0.000 0.989 178 Q CA 2.255 58.111 55.803 0.087 0.000 0.853 178 Q CB -0.200 28.605 28.738 0.112 0.000 0.907 178 Q HN 0.552 nan 8.270 nan 0.000 0.418 179 L N 0.773 122.023 121.223 0.045 0.000 2.056 179 L HA -0.168 4.122 4.340 -0.084 0.000 0.207 179 L C 2.133 179.020 176.870 0.027 0.000 1.078 179 L CA 1.776 56.636 54.840 0.033 0.000 0.749 179 L CB -0.410 41.658 42.059 0.016 0.000 0.901 179 L HN 0.243 nan 8.230 nan 0.000 0.433 180 Q N -0.734 119.075 119.800 0.015 0.000 2.170 180 Q HA -0.158 4.132 4.340 -0.084 0.000 0.203 180 Q C 2.060 178.071 176.000 0.018 0.000 0.976 180 Q CA 1.561 57.369 55.803 0.008 0.000 0.858 180 Q CB -0.215 28.518 28.738 -0.007 0.000 0.907 180 Q HN 0.515 nan 8.270 nan 0.000 0.433 181 L N 0.370 121.612 121.223 0.031 0.000 2.599 181 L HA 0.003 4.293 4.340 -0.084 0.000 0.230 181 L C 0.508 177.428 176.870 0.084 0.000 1.141 181 L CA 0.075 54.941 54.840 0.044 0.000 0.877 181 L CB -0.114 41.963 42.059 0.030 0.000 1.009 181 L HN 0.281 nan 8.230 nan 0.000 0.447 182 E N 0.256 120.503 120.200 0.079 0.000 2.269 182 E HA -0.320 3.980 4.350 -0.084 0.000 0.223 182 E C -0.270 176.408 176.600 0.131 0.000 1.244 182 E CA 0.060 56.506 56.400 0.077 0.000 0.713 182 E CB -0.905 28.823 29.700 0.047 0.000 1.178 182 E HN 0.414 nan 8.360 nan 0.000 0.370 183 Y N -0.009 120.293 120.300 0.002 0.000 2.636 183 Y HA 0.459 4.957 4.550 -0.086 0.000 0.334 183 Y C -0.064 175.839 175.900 0.006 0.000 1.286 183 Y CA -0.244 57.861 58.100 0.007 0.000 1.688 183 Y CB 0.053 38.519 38.460 0.011 0.000 1.662 183 Y HN 0.249 nan 8.280 nan 0.000 0.465 184 A N 6.628 129.361 122.820 -0.145 0.000 3.064 184 A HA 0.481 4.751 4.320 -0.084 0.000 0.339 184 A C -2.378 175.099 177.584 -0.178 0.000 1.078 184 A CA -1.302 50.621 52.037 -0.189 0.000 0.869 184 A CB -0.596 18.352 19.000 -0.087 0.000 1.067 184 A HN 0.486 nan 8.150 nan 0.000 0.480 185 P HA 0.397 nan 4.420 nan 0.000 0.269 185 P C -0.212 177.032 177.300 -0.094 0.000 1.209 185 P CA 0.118 63.129 63.100 -0.149 0.000 0.776 185 P CB 1.196 32.790 31.700 -0.177 0.000 0.876 186 A N 3.166 125.956 122.820 -0.050 0.000 3.216 186 A HA 0.491 4.761 4.320 -0.084 0.000 0.321 186 A C -2.391 175.169 177.584 -0.039 0.000 1.042 186 A CA -1.065 50.943 52.037 -0.049 0.000 0.838 186 A CB -0.374 18.597 19.000 -0.049 0.000 1.136 186 A HN 0.349 nan 8.150 nan 0.000 0.483 187 P HA 0.204 nan 4.420 nan 0.000 0.268 187 P C -1.887 175.374 177.300 -0.064 0.000 1.204 187 P CA -0.906 62.191 63.100 -0.004 0.000 0.768 187 P CB 0.793 32.511 31.700 0.030 0.000 0.842 188 P HA 0.039 nan 4.420 nan 0.000 0.241 188 P C -0.387 176.463 177.300 -0.749 0.000 1.191 188 P CA 0.879 63.748 63.100 -0.385 0.000 0.771 188 P CB 0.265 31.730 31.700 -0.392 0.000 0.929 189 F N -0.823 119.126 119.950 -0.000 0.000 2.643 189 F HA 0.391 4.861 4.527 -0.094 0.000 0.314 189 F C 0.879 176.673 175.800 -0.010 0.000 1.096 189 F CA -0.997 57.000 58.000 -0.005 0.000 0.953 189 F CB 0.755 39.754 39.000 -0.001 0.000 1.345 189 F HN -0.399 nan 8.300 nan 0.000 0.468 190 N N 1.101 119.912 118.700 0.185 0.000 2.538 190 N HA 0.299 4.988 4.740 -0.084 0.000 0.291 190 N C -0.011 175.527 175.510 0.048 0.000 1.323 190 N CA 0.132 53.229 53.050 0.078 0.000 0.934 190 N CB 1.091 39.601 38.487 0.039 0.000 1.255 190 N HN 0.597 nan 8.380 nan 0.000 0.509 191 A N -0.502 122.357 122.820 0.066 0.000 2.610 191 A HA 0.419 4.689 4.320 -0.084 0.000 0.286 191 A C 1.657 179.228 177.584 -0.022 0.000 1.306 191 A CA -0.271 51.766 52.037 -0.001 0.000 0.942 191 A CB -0.168 18.824 19.000 -0.012 0.000 1.112 191 A HN 0.254 nan 8.150 nan 0.000 0.527 192 G N -0.774 108.019 108.800 -0.010 0.000 2.813 192 G HA2 0.259 4.168 3.960 -0.084 0.000 0.209 192 G HA3 0.259 4.168 3.960 -0.084 0.000 0.209 192 G C 0.610 175.453 174.900 -0.094 0.000 1.150 192 G CA 0.922 46.014 45.100 -0.012 0.000 0.785 192 G HN 0.587 nan 8.290 nan 0.000 0.535 193 S N -0.305 115.292 115.700 -0.172 0.000 2.542 193 S HA 0.565 4.985 4.470 -0.084 0.000 0.293 193 S C -1.889 172.452 174.600 -0.431 0.000 1.089 193 S CA -1.468 56.557 58.200 -0.293 0.000 0.961 193 S CB 2.500 65.594 63.200 -0.177 0.000 1.062 193 S HN -0.099 nan 8.310 nan 0.000 0.483 194 P HA -0.003 nan 4.420 nan 0.000 0.225 194 P C 0.183 177.271 177.300 -0.353 0.000 1.148 194 P CA 0.931 63.626 63.100 -0.675 0.000 0.779 194 P CB 0.050 31.170 31.700 -0.966 0.000 0.780 195 D N -0.830 119.409 120.400 -0.268 0.000 2.347 195 D HA -0.034 4.556 4.640 -0.084 0.000 0.213 195 D C 1.785 178.005 176.300 -0.133 0.000 0.985 195 D CA 1.437 55.333 54.000 -0.173 0.000 0.879 195 D CB -0.140 40.574 40.800 -0.143 0.000 0.919 195 D HN 0.342 nan 8.370 nan 0.000 0.526 196 T N -2.769 111.702 114.554 -0.137 0.000 2.964 196 T HA 0.389 4.688 4.350 -0.084 0.000 0.250 196 T C 1.082 175.732 174.700 -0.082 0.000 0.982 196 T CA 0.033 62.079 62.100 -0.090 0.000 0.959 196 T CB 0.206 69.035 68.868 -0.065 0.000 1.141 196 T HN 0.036 nan 8.240 nan 0.000 0.494 197 A N 3.542 126.291 122.820 -0.117 0.000 2.555 197 A HA 0.457 4.727 4.320 -0.084 0.000 0.233 197 A C -2.336 175.196 177.584 -0.088 0.000 1.060 197 A CA -0.816 51.159 52.037 -0.104 0.000 0.759 197 A CB -0.618 18.290 19.000 -0.153 0.000 0.995 197 A HN 0.314 nan 8.150 nan 0.000 0.506 198 P HA 0.075 nan 4.420 nan 0.000 0.264 198 P C 0.869 178.134 177.300 -0.058 0.000 1.183 198 P CA 0.923 63.993 63.100 -0.050 0.000 0.763 198 P CB 0.602 32.277 31.700 -0.042 0.000 0.807 199 A N 3.714 126.504 122.820 -0.050 0.000 1.917 199 A HA -0.249 4.021 4.320 -0.084 0.000 0.219 199 A C 2.215 179.781 177.584 -0.030 0.000 1.182 199 A CA 2.525 54.534 52.037 -0.046 0.000 0.633 199 A CB -1.756 17.223 19.000 -0.034 0.000 0.819 199 A HN 0.623 nan 8.150 nan 0.000 0.448 200 S N -0.322 115.364 115.700 -0.024 0.000 2.370 200 S HA -0.164 4.256 4.470 -0.084 0.000 0.226 200 S C 1.732 176.327 174.600 -0.008 0.000 1.033 200 S CA 1.601 59.793 58.200 -0.013 0.000 1.011 200 S CB -1.090 62.101 63.200 -0.015 0.000 0.852 200 S HN 0.308 nan 8.310 nan 0.000 0.457 201 V N 1.780 121.681 119.914 -0.021 0.000 2.358 201 V HA -0.116 3.954 4.120 -0.084 0.000 0.246 201 V C 2.674 178.779 176.094 0.017 0.000 1.047 201 V CA 1.549 63.842 62.300 -0.011 0.000 1.035 201 V CB -0.835 30.965 31.823 -0.039 0.000 0.658 201 V HN 0.463 nan 8.190 nan 0.000 0.452 202 V N -0.365 119.535 119.914 -0.024 0.000 2.343 202 V HA -0.335 3.734 4.120 -0.084 0.000 0.247 202 V C 2.440 178.592 176.094 0.095 0.000 1.051 202 V CA 2.092 64.384 62.300 -0.013 0.000 1.036 202 V CB -0.798 30.953 31.823 -0.120 0.000 0.654 202 V HN 0.568 nan 8.190 nan 0.000 0.451 203 Q N -0.865 118.964 119.800 0.048 0.000 2.084 203 Q HA -0.217 4.073 4.340 -0.084 0.000 0.202 203 Q C 2.494 178.533 176.000 0.066 0.000 0.978 203 Q CA 1.392 57.229 55.803 0.056 0.000 0.844 203 Q CB -0.145 28.610 28.738 0.027 0.000 0.898 203 Q HN 0.589 nan 8.270 nan 0.000 0.426 204 Q N -0.073 119.762 119.800 0.059 0.000 2.020 204 Q HA -0.046 4.244 4.340 -0.084 0.000 0.198 204 Q C 2.186 178.236 176.000 0.083 0.000 0.974 204 Q CA 1.359 57.195 55.803 0.055 0.000 0.829 204 Q CB -0.528 28.231 28.738 0.035 0.000 0.894 204 Q HN 0.363 nan 8.270 nan 0.000 0.433 205 A N 1.556 124.455 122.820 0.132 0.000 1.927 205 A HA -0.259 4.011 4.320 -0.084 0.000 0.220 205 A C 2.184 179.875 177.584 0.178 0.000 1.185 205 A CA 1.741 53.902 52.037 0.206 0.000 0.639 205 A CB -0.526 18.711 19.000 0.395 0.000 0.820 205 A HN 0.255 nan 8.150 nan 0.000 0.451 206 R N -0.854 119.771 120.500 0.209 0.000 2.073 206 R HA -0.181 4.109 4.340 -0.084 0.000 0.234 206 R C 2.644 178.963 176.300 0.031 0.000 1.134 206 R CA 1.601 57.774 56.100 0.121 0.000 0.952 206 R CB -0.394 29.989 30.300 0.138 0.000 0.850 206 R HN 0.884 nan 8.270 nan 0.000 0.433 207 Q N 1.209 121.035 119.800 0.042 0.000 2.084 207 Q HA -0.196 4.094 4.340 -0.084 0.000 0.202 207 Q C 1.866 177.873 176.000 0.012 0.000 0.978 207 Q CA 1.536 57.353 55.803 0.024 0.000 0.844 207 Q CB -0.069 28.686 28.738 0.028 0.000 0.898 207 Q HN 0.287 nan 8.270 nan 0.000 0.426 208 R N 0.192 120.702 120.500 0.016 0.000 2.096 208 R HA -0.056 4.234 4.340 -0.084 0.000 0.235 208 R C 2.282 178.571 176.300 -0.018 0.000 1.127 208 R CA 1.293 57.398 56.100 0.008 0.000 0.968 208 R CB -0.356 29.956 30.300 0.020 0.000 0.861 208 R HN 0.360 nan 8.270 nan 0.000 0.440 209 A N 0.816 123.598 122.820 -0.064 0.000 2.167 209 A HA 0.153 4.423 4.320 -0.084 0.000 0.214 209 A C 2.181 179.681 177.584 -0.140 0.000 1.151 209 A CA 0.929 52.880 52.037 -0.143 0.000 0.735 209 A CB -0.253 18.549 19.000 -0.330 0.000 0.802 209 A HN 0.354 nan 8.150 nan 0.000 0.467 210 A N 0.469 123.238 122.820 -0.084 0.000 1.902 210 A HA -0.200 4.070 4.320 -0.084 0.000 0.217 210 A C 1.821 179.401 177.584 -0.007 0.000 1.181 210 A CA 2.035 54.022 52.037 -0.085 0.000 0.623 210 A CB -0.618 18.374 19.000 -0.013 0.000 0.818 210 A HN 0.526 nan 8.150 nan 0.000 0.443 211 D N -1.008 119.431 120.400 0.065 0.000 2.117 211 D HA -0.139 4.451 4.640 -0.084 0.000 0.197 211 D C 2.178 178.540 176.300 0.103 0.000 0.987 211 D CA 1.624 55.699 54.000 0.125 0.000 0.829 211 D CB -0.074 40.772 40.800 0.078 0.000 0.961 211 D HN 0.330 nan 8.370 nan 0.000 0.460 212 S N -1.050 114.689 115.700 0.065 0.000 2.370 212 S HA -0.157 4.262 4.470 -0.084 0.000 0.226 212 S C 1.873 176.556 174.600 0.139 0.000 1.033 212 S CA 1.007 59.271 58.200 0.106 0.000 1.011 212 S CB -0.482 62.807 63.200 0.148 0.000 0.852 212 S HN 0.337 nan 8.310 nan 0.000 0.457 213 L N 1.927 123.152 121.223 0.004 0.000 2.046 213 L HA -0.068 4.221 4.340 -0.084 0.000 0.208 213 L C 2.292 179.137 176.870 -0.042 0.000 1.077 213 L CA 2.098 56.892 54.840 -0.076 0.000 0.747 213 L CB -1.008 40.859 42.059 -0.320 0.000 0.896 213 L HN 0.415 nan 8.230 nan 0.000 0.432 214 H N 0.172 119.251 119.070 0.015 0.000 2.321 214 H HA -0.140 4.367 4.556 -0.082 0.000 0.300 214 H C 2.222 177.566 175.328 0.027 0.000 1.087 214 H CA 1.879 57.937 56.048 0.017 0.000 1.319 214 H CB -0.033 29.735 29.762 0.009 0.000 1.379 214 H HN 0.406 nan 8.280 nan 0.000 0.501 215 K N 0.325 120.823 120.400 0.163 0.000 2.057 215 K HA -0.081 4.189 4.320 -0.084 0.000 0.207 215 K C 2.333 178.978 176.600 0.074 0.000 1.049 215 K CA 0.709 57.054 56.287 0.097 0.000 0.931 215 K CB 0.156 32.701 32.500 0.074 0.000 0.714 215 K HN 0.064 nan 8.250 nan 0.000 0.440 216 R N 0.717 121.270 120.500 0.087 0.000 2.148 216 R HA -0.070 4.220 4.340 -0.084 0.000 0.227 216 R C 2.200 178.535 176.300 0.059 0.000 1.103 216 R CA 0.973 57.113 56.100 0.066 0.000 0.983 216 R CB -0.325 30.038 30.300 0.106 0.000 0.874 216 R HN 0.262 nan 8.270 nan 0.000 0.451 217 R N 1.334 121.876 120.500 0.070 0.000 2.066 217 R HA -0.099 4.191 4.340 -0.084 0.000 0.232 217 R C 1.733 178.061 176.300 0.047 0.000 1.131 217 R CA 1.407 57.540 56.100 0.055 0.000 0.955 217 R CB 0.086 30.420 30.300 0.056 0.000 0.851 217 R HN 0.238 nan 8.270 nan 0.000 0.432 218 E N 0.323 120.555 120.200 0.054 0.000 2.150 218 E HA -0.167 4.133 4.350 -0.084 0.000 0.193 218 E C 2.122 178.735 176.600 0.022 0.000 0.985 218 E CA 1.081 57.503 56.400 0.037 0.000 0.814 218 E CB -0.083 29.639 29.700 0.036 0.000 0.752 218 E HN 0.449 nan 8.360 nan 0.000 0.466 219 I N 1.319 121.900 120.570 0.019 0.000 2.208 219 I HA -0.257 3.863 4.170 -0.084 0.000 0.245 219 I C 2.473 178.589 176.117 -0.002 0.000 1.097 219 I CA 1.248 62.550 61.300 0.004 0.000 1.363 219 I CB -0.437 37.560 38.000 -0.005 0.000 1.051 219 I HN 0.054 nan 8.210 nan 0.000 0.413 220 T N 1.304 115.859 114.554 0.002 0.000 2.684 220 T HA -0.148 4.152 4.350 -0.084 0.000 0.267 220 T C 1.907 176.607 174.700 -0.000 0.000 1.036 220 T CA 1.362 63.460 62.100 -0.003 0.000 1.148 220 T CB -0.311 68.561 68.868 0.006 0.000 0.863 220 T HN 0.256 nan 8.240 nan 0.000 0.436 221 L N 0.128 121.356 121.223 0.008 0.000 2.141 221 L HA -0.006 4.284 4.340 -0.084 0.000 0.209 221 L C 2.911 179.782 176.870 0.003 0.000 1.094 221 L CA 1.092 55.936 54.840 0.007 0.000 0.763 221 L CB -0.465 41.602 42.059 0.014 0.000 0.908 221 L HN 0.144 nan 8.230 nan 0.000 0.437 222 R N 0.136 120.637 120.500 0.002 0.000 2.075 222 R HA -0.111 4.179 4.340 -0.084 0.000 0.232 222 R C 2.463 178.758 176.300 -0.007 0.000 1.126 222 R CA 1.332 57.431 56.100 -0.002 0.000 0.963 222 R CB -0.438 29.861 30.300 -0.002 0.000 0.858 222 R HN 0.335 nan 8.270 nan 0.000 0.435 223 A N 1.308 124.122 122.820 -0.011 0.000 1.908 223 A HA -0.146 4.124 4.320 -0.084 0.000 0.218 223 A C 2.371 179.945 177.584 -0.016 0.000 1.181 223 A CA 1.794 53.821 52.037 -0.017 0.000 0.627 223 A CB -0.587 18.399 19.000 -0.024 0.000 0.818 223 A HN 0.407 nan 8.150 nan 0.000 0.445 224 A N -0.202 122.611 122.820 -0.012 0.000 1.902 224 A HA 0.162 4.432 4.320 -0.084 0.000 0.217 224 A C 2.478 180.056 177.584 -0.009 0.000 1.181 224 A CA 2.029 54.060 52.037 -0.010 0.000 0.623 224 A CB -0.964 18.032 19.000 -0.006 0.000 0.818 224 A HN 1.098 nan 8.150 nan 0.000 0.443 225 A N -0.323 122.493 122.820 -0.007 0.000 1.972 225 A HA -0.139 4.131 4.320 -0.084 0.000 0.219 225 A C 2.213 179.791 177.584 -0.009 0.000 1.169 225 A CA 1.413 53.447 52.037 -0.006 0.000 0.635 225 A CB -0.414 18.584 19.000 -0.004 0.000 0.810 225 A HN 0.562 nan 8.150 nan 0.000 0.446 226 R N -0.572 119.921 120.500 -0.011 0.000 2.115 226 R HA 0.042 4.332 4.340 -0.084 0.000 0.226 226 R C 1.896 178.187 176.300 -0.015 0.000 1.100 226 R CA 1.149 57.241 56.100 -0.014 0.000 0.980 226 R CB -0.417 29.873 30.300 -0.017 0.000 0.875 226 R HN 0.516 nan 8.270 nan 0.000 0.445 227 L N -0.010 121.204 121.223 -0.016 0.000 2.056 227 L HA -0.088 4.202 4.340 -0.084 0.000 0.207 227 L C 2.575 179.437 176.870 -0.013 0.000 1.078 227 L CA 1.182 56.012 54.840 -0.017 0.000 0.749 227 L CB -0.539 41.509 42.059 -0.017 0.000 0.901 227 L HN 0.195 nan 8.230 nan 0.000 0.433 228 A N -0.159 122.655 122.820 -0.011 0.000 2.066 228 A HA 0.237 4.507 4.320 -0.084 0.000 0.218 228 A C 1.377 178.956 177.584 -0.008 0.000 1.157 228 A CA 1.048 53.081 52.037 -0.008 0.000 0.670 228 A CB -0.390 18.607 19.000 -0.006 0.000 0.804 228 A HN 0.364 nan 8.150 nan 0.000 0.453 229 A N 0.000 122.814 122.820 -0.010 0.000 2.254 229 A HA 0.000 4.270 4.320 -0.084 0.000 0.244 229 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 229 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 229 A HN 0.000 nan 8.150 nan 0.000 0.486