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 1wup_1_D DATA FIRST_RESID 3 DATA SEQUENCE SLPDLKIEKL DEGVYVHTSF EEVNGWGVVP KHGLVVLVNA EAYLIDTPFT DATA SEQUENCE AKDTEKLVTW FVERGYKIKG SISSHFHSES TGGIEWLNSR SIPTYASELT DATA SEQUENCE NELLKKDGKV QATNSFSGVN YWLVKNKIEV FYPGPGHTPD NVVVWLPERK DATA SEQUENCE ILFGGCFIKP YGLGNLGDAN IEAWPKSAKL LKSKYGKAKL VVPSHSEVGD DATA SEQUENCE ASLLKLTLEQ AVKGLNE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.555 174.600 -0.075 0.000 1.055 3 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 3 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 4 L N 2.141 123.320 121.223 -0.073 0.000 2.350 4 L HA 0.602 4.942 4.340 0.000 0.000 0.275 4 L C -2.074 174.699 176.870 -0.162 0.000 1.099 4 L CA -1.320 53.463 54.840 -0.096 0.000 0.808 4 L CB 0.005 42.038 42.059 -0.042 0.000 1.149 4 L HN 0.618 nan 8.230 nan 0.000 0.442 5 P HA 0.054 nan 4.420 nan 0.000 0.267 5 P C -1.182 175.917 177.300 -0.334 0.000 1.200 5 P CA -0.205 62.570 63.100 -0.541 0.000 0.772 5 P CB 0.368 31.285 31.700 -1.304 0.000 0.855 6 D N 0.850 121.137 120.400 -0.189 0.000 2.382 6 D HA 0.106 4.746 4.640 0.000 0.000 0.245 6 D C 0.168 176.523 176.300 0.091 0.000 1.120 6 D CA -0.199 53.786 54.000 -0.026 0.000 0.890 6 D CB 0.201 40.993 40.800 -0.014 0.000 1.201 6 D HN 0.264 nan 8.370 nan 0.000 0.433 7 L N 2.340 123.651 121.223 0.147 0.000 2.601 7 L HA 0.012 4.352 4.340 0.000 0.000 0.277 7 L C -0.232 176.720 176.870 0.137 0.000 1.219 7 L CA 0.468 55.426 54.840 0.196 0.000 0.915 7 L CB -0.053 42.078 42.059 0.120 0.000 1.160 7 L HN 0.275 nan 8.230 nan 0.000 0.494 8 K N 6.606 127.110 120.400 0.173 0.000 2.221 8 K HA 0.665 4.985 4.320 0.000 0.000 0.243 8 K C -1.045 175.547 176.600 -0.014 0.000 0.968 8 K CA -0.774 55.560 56.287 0.078 0.000 0.846 8 K CB 2.266 34.847 32.500 0.136 0.000 1.141 8 K HN 0.539 nan 8.250 nan 0.000 0.434 9 I N 2.303 122.801 120.570 -0.120 0.000 2.540 9 I HA 0.147 4.317 4.170 0.000 0.000 0.280 9 I C -1.265 174.797 176.117 -0.093 0.000 1.083 9 I CA -0.486 60.691 61.300 -0.205 0.000 1.080 9 I CB 1.805 39.369 38.000 -0.726 0.000 1.205 9 I HN 0.553 nan 8.210 nan 0.000 0.459 10 E N 5.660 125.859 120.200 -0.002 0.000 2.165 10 E HA 0.348 4.698 4.350 0.000 0.000 0.266 10 E C -0.545 176.037 176.600 -0.029 0.000 0.889 10 E CA -0.952 55.453 56.400 0.008 0.000 0.756 10 E CB 2.278 31.960 29.700 -0.030 0.000 1.131 10 E HN 0.321 nan 8.360 nan 0.000 0.411 11 K N 2.249 122.568 120.400 -0.134 0.000 2.508 11 K HA -0.059 4.261 4.320 0.000 0.000 0.273 11 K C 0.003 176.417 176.600 -0.309 0.000 0.964 11 K CA 0.292 56.228 56.287 -0.586 0.000 0.948 11 K CB 0.442 32.630 32.500 -0.520 0.000 0.917 11 K HN 0.503 nan 8.250 nan 0.000 0.512 12 L N 0.754 121.784 121.223 -0.323 0.000 2.815 12 L HA 0.347 4.687 4.340 0.000 0.000 0.241 12 L C -0.426 176.355 176.870 -0.149 0.000 1.047 12 L CA 0.694 55.432 54.840 -0.170 0.000 0.939 12 L CB 0.637 42.625 42.059 -0.118 0.000 1.490 12 L HN 0.821 nan 8.230 nan 0.000 0.510 13 D N -1.912 118.374 120.400 -0.190 0.000 2.738 13 D HA 0.082 4.722 4.640 0.000 0.000 0.308 13 D C 0.236 176.453 176.300 -0.138 0.000 1.311 13 D CA 0.073 53.994 54.000 -0.132 0.000 0.799 13 D CB 1.071 41.818 40.800 -0.089 0.000 1.332 13 D HN 0.043 nan 8.370 nan 0.000 0.441 14 E N 0.028 120.181 120.200 -0.079 0.000 2.351 14 E HA -0.269 4.081 4.350 0.000 0.000 0.249 14 E C 0.871 177.464 176.600 -0.010 0.000 1.062 14 E CA 2.373 58.750 56.400 -0.039 0.000 1.066 14 E CB -0.406 29.277 29.700 -0.028 0.000 0.955 14 E HN 0.395 nan 8.360 nan 0.000 0.504 15 G N -0.237 108.560 108.800 -0.005 0.000 4.331 15 G HA2 0.386 4.346 3.960 0.000 0.000 0.299 15 G HA3 0.386 4.346 3.960 0.000 0.000 0.299 15 G C -1.218 173.734 174.900 0.086 0.000 1.158 15 G CA -0.098 45.039 45.100 0.061 0.000 0.916 15 G HN 0.205 nan 8.290 nan 0.000 0.553 16 V N 0.265 120.198 119.914 0.032 0.000 2.668 16 V HA 0.744 4.864 4.120 0.000 0.000 0.304 16 V C -1.777 174.321 176.094 0.008 0.000 1.071 16 V CA -0.985 61.357 62.300 0.069 0.000 0.894 16 V CB 1.651 33.459 31.823 -0.025 0.000 1.008 16 V HN 0.219 nan 8.190 nan 0.000 0.425 17 Y N 3.912 124.214 120.300 0.004 0.000 2.587 17 Y HA 0.699 5.249 4.550 0.000 0.000 0.337 17 Y C 0.174 176.037 175.900 -0.060 0.000 1.065 17 Y CA -1.062 57.039 58.100 0.001 0.000 1.126 17 Y CB 2.300 40.810 38.460 0.084 0.000 1.279 17 Y HN 0.368 nan 8.280 nan 0.000 0.489 18 V N 3.546 123.483 119.914 0.039 0.000 2.257 18 V HA 0.150 4.270 4.120 0.000 0.000 0.269 18 V C -0.176 175.839 176.094 -0.132 0.000 1.040 18 V CA -0.857 61.366 62.300 -0.130 0.000 0.813 18 V CB -0.567 31.140 31.823 -0.193 0.000 1.065 18 V HN 0.778 nan 8.190 nan 0.000 0.457 19 H N 1.614 120.642 119.070 -0.070 0.000 2.732 19 H HA 0.417 4.973 4.556 0.000 0.000 0.351 19 H C -0.728 174.567 175.328 -0.055 0.000 1.090 19 H CA -0.338 55.665 56.048 -0.075 0.000 1.431 19 H CB 1.072 30.780 29.762 -0.090 0.000 1.447 19 H HN 0.398 nan 8.280 nan 0.000 0.582 20 T N 3.404 117.991 114.554 0.056 0.000 2.965 20 T HA 0.257 4.607 4.350 0.000 0.000 0.306 20 T C -0.278 174.465 174.700 0.072 0.000 0.991 20 T CA -0.805 61.306 62.100 0.020 0.000 1.001 20 T CB 0.857 69.727 68.868 0.004 0.000 0.984 20 T HN 0.777 nan 8.240 nan 0.000 0.446 21 S N 2.294 118.032 115.700 0.064 0.000 2.713 21 S HA 0.886 5.356 4.470 0.000 0.000 0.283 21 S C -0.899 173.759 174.600 0.096 0.000 1.161 21 S CA -0.817 57.548 58.200 0.275 0.000 0.999 21 S CB 0.850 64.298 63.200 0.413 0.000 1.039 21 S HN 0.424 nan 8.310 nan 0.000 0.548 22 F N -0.000 120.098 119.950 0.247 0.000 2.547 22 F HA 0.667 5.194 4.527 0.000 0.000 0.316 22 F C -0.035 175.539 175.800 -0.376 0.000 1.121 22 F CA -0.668 57.345 58.000 0.020 0.000 0.911 22 F CB 2.094 41.094 39.000 -0.001 0.000 1.179 22 F HN 0.651 nan 8.300 nan 0.000 0.443 23 E N 1.099 120.946 120.200 -0.588 0.000 2.248 23 E HA 0.302 4.652 4.350 0.000 0.000 0.267 23 E C -1.082 175.299 176.600 -0.365 0.000 0.877 23 E CA -0.543 55.386 56.400 -0.785 0.000 0.759 23 E CB 1.440 30.048 29.700 -1.819 0.000 1.182 23 E HN 0.580 nan 8.360 nan 0.000 0.418 24 E N 2.856 122.910 120.200 -0.243 0.000 2.323 24 E HA 0.096 4.446 4.350 0.000 0.000 0.313 24 E C -0.169 176.345 176.600 -0.144 0.000 1.236 24 E CA -0.221 56.084 56.400 -0.158 0.000 1.333 24 E CB -0.168 29.465 29.700 -0.112 0.000 1.138 24 E HN 0.365 nan 8.360 nan 0.000 0.492 25 V N 0.191 120.013 119.914 -0.153 0.000 2.555 25 V HA 0.087 4.207 4.120 0.000 0.000 0.286 25 V C 0.812 176.858 176.094 -0.079 0.000 1.044 25 V CA -0.551 61.693 62.300 -0.094 0.000 1.026 25 V CB 1.284 33.072 31.823 -0.058 0.000 0.981 25 V HN 0.278 nan 8.190 nan 0.000 0.480 26 N N 3.770 122.444 118.700 -0.044 0.000 2.030 26 N HA 0.132 4.872 4.740 0.000 0.000 0.194 26 N C 1.806 177.322 175.510 0.009 0.000 1.074 26 N CA 2.295 55.331 53.050 -0.023 0.000 0.860 26 N CB -0.842 37.643 38.487 -0.002 0.000 1.055 26 N HN 1.168 nan 8.380 nan 0.000 0.429 27 G N 0.650 109.477 108.800 0.045 0.000 2.812 27 G HA2 -0.356 3.604 3.960 0.000 0.000 0.366 27 G HA3 -0.356 3.604 3.960 0.000 0.000 0.366 27 G C 0.574 175.591 174.900 0.196 0.000 1.183 27 G CA 1.569 46.734 45.100 0.108 0.000 1.076 27 G HN 0.683 nan 8.290 nan 0.000 0.750 28 W N 1.497 122.794 121.300 -0.005 0.000 2.324 28 W HA 0.520 5.180 4.660 -0.000 0.000 0.316 28 W C 0.376 176.897 176.519 0.003 0.000 0.927 28 W CA 0.780 58.125 57.345 -0.001 0.000 1.438 28 W CB -0.211 29.249 29.460 0.001 0.000 1.085 28 W HN 1.584 nan 8.180 nan 0.000 0.532 29 G N 1.057 109.621 108.800 -0.392 0.000 2.352 29 G HA2 0.194 4.154 3.960 0.000 0.000 0.283 29 G HA3 0.194 4.154 3.960 0.000 0.000 0.283 29 G C -1.453 173.221 174.900 -0.375 0.000 1.308 29 G CA -0.753 44.057 45.100 -0.483 0.000 0.892 29 G HN 0.058 nan 8.290 nan 0.000 0.504 30 V N 0.272 120.004 119.914 -0.303 0.000 2.740 30 V HA 0.466 4.586 4.120 0.000 0.000 0.303 30 V C 0.789 176.812 176.094 -0.117 0.000 1.054 30 V CA 0.677 62.882 62.300 -0.159 0.000 1.106 30 V CB 0.818 32.595 31.823 -0.076 0.000 0.957 30 V HN 1.721 nan 8.190 nan 0.000 0.486 31 V N 3.254 123.157 119.914 -0.018 0.000 2.851 31 V HA 0.630 4.750 4.120 0.000 0.000 0.307 31 V C -3.000 173.117 176.094 0.040 0.000 1.129 31 V CA -2.505 59.819 62.300 0.040 0.000 0.932 31 V CB 2.145 33.981 31.823 0.022 0.000 1.024 31 V HN 0.684 nan 8.190 nan 0.000 0.426 32 P HA 0.351 nan 4.420 nan 0.000 0.282 32 P C -0.979 176.142 177.300 -0.298 0.000 1.274 32 P CA -0.100 62.633 63.100 -0.610 0.000 0.770 32 P CB 0.751 32.102 31.700 -0.582 0.000 0.867 33 K N 4.036 124.358 120.400 -0.131 0.000 2.234 33 K HA 0.237 4.557 4.320 0.000 0.000 0.277 33 K C -0.681 175.825 176.600 -0.156 0.000 1.038 33 K CA -0.510 55.653 56.287 -0.206 0.000 0.888 33 K CB 0.169 32.514 32.500 -0.259 0.000 1.091 33 K HN 0.603 nan 8.250 nan 0.000 0.467 34 H N 1.494 120.420 119.070 -0.240 0.000 2.527 34 H HA 0.412 4.968 4.556 0.000 0.000 0.321 34 H C 0.483 175.695 175.328 -0.194 0.000 1.087 34 H CA -0.821 55.110 56.048 -0.194 0.000 1.337 34 H CB 1.593 31.306 29.762 -0.082 0.000 1.440 34 H HN 0.802 nan 8.280 nan 0.000 0.490 35 G N 2.196 110.663 108.800 -0.556 0.000 3.175 35 G HA2 0.658 4.618 3.960 0.000 0.000 0.255 35 G HA3 0.658 4.618 3.960 0.000 0.000 0.255 35 G C -1.275 173.015 174.900 -1.017 0.000 1.352 35 G CA -0.700 43.772 45.100 -1.046 0.000 1.037 35 G HN 0.445 nan 8.290 nan 0.000 0.556 36 L N -0.952 119.826 121.223 -0.740 0.000 2.465 36 L HA 0.548 4.888 4.340 0.000 0.000 0.257 36 L C -1.169 175.700 176.870 -0.002 0.000 0.988 36 L CA -1.012 53.654 54.840 -0.290 0.000 0.827 36 L CB 2.716 44.586 42.059 -0.316 0.000 1.397 36 L HN 0.270 nan 8.230 nan 0.000 0.410 37 V N 2.533 122.466 119.914 0.032 0.000 2.340 37 V HA 0.254 4.374 4.120 0.000 0.000 0.277 37 V C -0.146 175.924 176.094 -0.039 0.000 1.017 37 V CA -0.609 61.619 62.300 -0.120 0.000 0.820 37 V CB 1.674 33.219 31.823 -0.464 0.000 1.028 37 V HN 0.397 nan 8.190 nan 0.000 0.436 38 V N 6.408 126.298 119.914 -0.039 0.000 2.439 38 V HA 0.254 4.374 4.120 0.000 0.000 0.271 38 V C 0.259 176.368 176.094 0.026 0.000 1.040 38 V CA -0.016 62.281 62.300 -0.006 0.000 1.002 38 V CB 1.107 32.894 31.823 -0.061 0.000 1.000 38 V HN 0.616 nan 8.190 nan 0.000 0.477 39 L N 5.704 126.940 121.223 0.021 0.000 2.305 39 L HA 0.331 4.671 4.340 0.000 0.000 0.281 39 L C 0.791 177.677 176.870 0.027 0.000 1.085 39 L CA -0.046 54.776 54.840 -0.030 0.000 0.813 39 L CB 1.498 43.492 42.059 -0.108 0.000 1.157 39 L HN 0.471 nan 8.230 nan 0.000 0.436 40 V N 3.002 122.969 119.914 0.088 0.000 2.693 40 V HA 0.073 4.193 4.120 0.000 0.000 0.223 40 V C 1.086 177.234 176.094 0.090 0.000 1.131 40 V CA 0.695 63.039 62.300 0.074 0.000 1.177 40 V CB -0.115 31.787 31.823 0.133 0.000 0.852 40 V HN 0.829 nan 8.190 nan 0.000 0.507 41 N N 0.535 119.317 118.700 0.136 0.000 2.683 41 N HA 0.219 4.959 4.740 0.000 0.000 0.220 41 N C 1.228 176.887 175.510 0.248 0.000 1.163 41 N CA 0.858 53.997 53.050 0.148 0.000 1.149 41 N CB -0.043 38.514 38.487 0.117 0.000 1.495 41 N HN 0.351 nan 8.380 nan 0.000 0.550 42 A N 0.404 123.371 122.820 0.245 0.000 2.390 42 A HA 0.160 4.481 4.320 0.000 0.000 0.232 42 A C 0.095 177.891 177.584 0.353 0.000 1.233 42 A CA -0.005 52.236 52.037 0.340 0.000 0.907 42 A CB 0.147 19.242 19.000 0.159 0.000 0.967 42 A HN 0.199 nan 8.150 nan 0.000 0.512 43 E N 0.702 121.041 120.200 0.231 0.000 2.227 43 E HA 0.547 4.897 4.350 0.000 0.000 0.282 43 E C -0.527 176.129 176.600 0.093 0.000 1.015 43 E CA -0.117 56.365 56.400 0.138 0.000 0.823 43 E CB 1.579 31.391 29.700 0.187 0.000 1.081 43 E HN 0.291 nan 8.360 nan 0.000 0.396 44 A N 3.614 126.387 122.820 -0.079 0.000 2.342 44 A HA 0.593 4.913 4.320 0.000 0.000 0.323 44 A C -1.438 175.948 177.584 -0.329 0.000 1.125 44 A CA -0.636 51.313 52.037 -0.146 0.000 0.785 44 A CB 0.571 19.452 19.000 -0.199 0.000 1.221 44 A HN 0.514 nan 8.150 nan 0.000 0.463 45 Y N 1.795 121.974 120.300 -0.202 0.000 2.328 45 Y HA 0.445 4.995 4.550 0.000 0.000 0.336 45 Y C -0.062 175.701 175.900 -0.229 0.000 0.960 45 Y CA -0.637 57.354 58.100 -0.182 0.000 1.134 45 Y CB 1.739 40.107 38.460 -0.154 0.000 1.166 45 Y HN 0.522 nan 8.280 nan 0.000 0.464 46 L N 5.526 126.683 121.223 -0.110 0.000 2.283 46 L HA 0.318 4.658 4.340 0.000 0.000 0.287 46 L C -0.650 176.184 176.870 -0.060 0.000 1.073 46 L CA -0.415 54.327 54.840 -0.164 0.000 0.822 46 L CB 0.201 42.124 42.059 -0.227 0.000 1.186 46 L HN 0.490 nan 8.230 nan 0.000 0.436 47 I N 3.622 124.151 120.570 -0.068 0.000 2.325 47 I HA 0.222 4.392 4.170 0.000 0.000 0.291 47 I C -0.258 175.765 176.117 -0.156 0.000 1.019 47 I CA 0.316 61.532 61.300 -0.141 0.000 1.302 47 I CB 0.654 38.468 38.000 -0.310 0.000 1.401 47 I HN 0.534 nan 8.210 nan 0.000 0.485 48 D N 2.542 122.902 120.400 -0.067 0.000 10.830 48 D HA -0.151 4.489 4.640 0.000 0.000 0.342 48 D C -0.236 176.086 176.300 0.038 0.000 3.116 48 D CA 1.136 55.128 54.000 -0.013 0.000 2.688 48 D CB 0.032 40.785 40.800 -0.077 0.000 1.183 48 D HN 0.705 nan 8.370 nan 0.000 0.934 49 T N -1.279 113.270 114.554 -0.009 0.000 2.885 49 T HA 0.772 5.122 4.350 0.000 0.000 0.285 49 T C -2.785 171.862 174.700 -0.088 0.000 1.019 49 T CA -1.961 60.095 62.100 -0.073 0.000 1.010 49 T CB 2.374 71.209 68.868 -0.054 0.000 1.022 49 T HN 0.019 nan 8.240 nan 0.000 0.466 50 P HA 0.088 nan 4.420 nan 0.000 0.271 50 P C 0.371 177.624 177.300 -0.079 0.000 1.228 50 P CA -0.222 62.846 63.100 -0.052 0.000 0.797 50 P CB 0.180 31.880 31.700 -0.001 0.000 0.914 51 F N -1.428 118.541 119.950 0.032 0.000 2.365 51 F HA -0.055 4.473 4.527 0.000 0.000 0.300 51 F C 1.590 177.402 175.800 0.020 0.000 1.090 51 F CA 1.169 59.186 58.000 0.028 0.000 1.408 51 F CB -0.742 38.279 39.000 0.036 0.000 1.060 51 F HN 0.240 nan 8.300 nan 0.000 0.534 52 T N -4.326 110.335 114.554 0.179 0.000 2.901 52 T HA 0.728 5.078 4.350 0.000 0.000 0.293 52 T C 0.874 175.568 174.700 -0.010 0.000 1.084 52 T CA -0.472 61.683 62.100 0.090 0.000 1.008 52 T CB 1.691 70.608 68.868 0.082 0.000 1.170 52 T HN -0.089 nan 8.240 nan 0.000 0.509 53 A N 1.209 124.019 122.820 -0.016 0.000 1.858 53 A HA -0.026 4.294 4.320 0.000 0.000 0.216 53 A C 2.246 179.589 177.584 -0.402 0.000 1.190 53 A CA 1.776 53.720 52.037 -0.156 0.000 0.617 53 A CB -1.021 18.018 19.000 0.065 0.000 0.827 53 A HN 0.938 nan 8.150 nan 0.000 0.443 54 K N -0.505 119.775 120.400 -0.199 0.000 2.015 54 K HA -0.253 4.067 4.320 0.000 0.000 0.220 54 K C 1.727 178.199 176.600 -0.214 0.000 1.055 54 K CA 2.068 58.247 56.287 -0.180 0.000 0.951 54 K CB -0.406 32.059 32.500 -0.058 0.000 0.725 54 K HN 0.440 nan 8.250 nan 0.000 0.449 55 D N -0.412 119.915 120.400 -0.121 0.000 2.144 55 D HA -0.106 4.534 4.640 0.000 0.000 0.199 55 D C 1.904 178.094 176.300 -0.184 0.000 0.984 55 D CA 1.299 55.248 54.000 -0.084 0.000 0.834 55 D CB -0.477 40.338 40.800 0.026 0.000 0.955 55 D HN 0.231 nan 8.370 nan 0.000 0.465 56 T N 0.736 115.127 114.554 -0.273 0.000 2.708 56 T HA -0.199 4.151 4.350 0.000 0.000 0.266 56 T C 1.820 176.174 174.700 -0.577 0.000 1.037 56 T CA 1.719 63.608 62.100 -0.351 0.000 1.146 56 T CB -0.199 68.496 68.868 -0.288 0.000 0.865 56 T HN 0.289 nan 8.240 nan 0.000 0.435 57 E N 2.000 121.610 120.200 -0.983 0.000 2.051 57 E HA -0.149 4.201 4.350 0.000 0.000 0.192 57 E C 1.963 178.334 176.600 -0.382 0.000 0.991 57 E CA 1.562 57.279 56.400 -1.137 0.000 0.799 57 E CB -0.316 28.723 29.700 -1.102 0.000 0.748 57 E HN 0.398 nan 8.360 nan 0.000 0.449 58 K N -0.020 120.235 120.400 -0.242 0.000 2.001 58 K HA -0.161 4.159 4.320 0.000 0.000 0.214 58 K C 2.245 178.871 176.600 0.045 0.000 1.050 58 K CA 1.564 57.823 56.287 -0.047 0.000 0.934 58 K CB -0.587 31.901 32.500 -0.021 0.000 0.718 58 K HN 0.173 nan 8.250 nan 0.000 0.443 59 L N 1.462 122.671 121.223 -0.024 0.000 1.990 59 L HA -0.213 4.127 4.340 0.000 0.000 0.213 59 L C 2.103 179.108 176.870 0.226 0.000 1.072 59 L CA 1.608 56.478 54.840 0.051 0.000 0.755 59 L CB -0.503 41.452 42.059 -0.173 0.000 0.889 59 L HN -0.029 nan 8.230 nan 0.000 0.432 60 V N -0.430 119.514 119.914 0.050 0.000 2.214 60 V HA -0.353 3.767 4.120 0.000 0.000 0.245 60 V C 2.461 178.723 176.094 0.280 0.000 1.047 60 V CA 2.499 64.885 62.300 0.144 0.000 0.998 60 V CB -1.271 30.629 31.823 0.128 0.000 0.633 60 V HN 0.603 nan 8.190 nan 0.000 0.446 61 T N -1.509 113.159 114.554 0.190 0.000 2.822 61 T HA -0.301 4.049 4.350 0.000 0.000 0.270 61 T C 1.379 176.194 174.700 0.191 0.000 1.064 61 T CA 1.914 64.118 62.100 0.174 0.000 1.131 61 T CB -0.483 68.452 68.868 0.112 0.000 0.858 61 T HN 0.685 nan 8.240 nan 0.000 0.483 62 W N 0.711 122.051 121.300 0.067 0.000 2.358 62 W HA -0.078 4.582 4.660 -0.000 0.000 0.303 62 W C 1.396 177.821 176.519 -0.157 0.000 1.208 62 W CA 0.989 58.296 57.345 -0.064 0.000 1.274 62 W CB -0.290 29.102 29.460 -0.114 0.000 1.138 62 W HN 0.202 nan 8.180 nan 0.000 0.515 63 F N -0.608 119.529 119.950 0.313 0.000 2.220 63 F HA -0.098 4.429 4.527 -0.000 0.000 0.290 63 F C 2.290 178.180 175.800 0.150 0.000 1.080 63 F CA 1.446 59.604 58.000 0.264 0.000 1.318 63 F CB -1.350 37.794 39.000 0.241 0.000 1.063 63 F HN -0.347 nan 8.300 nan 0.000 0.498 64 V N -0.038 120.056 119.914 0.299 0.000 2.380 64 V HA -0.297 3.823 4.120 0.000 0.000 0.251 64 V C 1.846 177.967 176.094 0.045 0.000 1.063 64 V CA 2.062 64.460 62.300 0.163 0.000 1.055 64 V CB -0.988 30.920 31.823 0.142 0.000 0.657 64 V HN 0.382 nan 8.190 nan 0.000 0.455 65 E N 0.014 120.208 120.200 -0.009 0.000 2.358 65 E HA -0.036 4.315 4.350 0.000 0.000 0.195 65 E C 1.746 178.230 176.600 -0.192 0.000 1.010 65 E CA 0.252 56.590 56.400 -0.104 0.000 0.856 65 E CB -0.033 29.586 29.700 -0.135 0.000 0.795 65 E HN 0.593 nan 8.360 nan 0.000 0.504 66 R N -0.095 120.269 120.500 -0.227 0.000 2.568 66 R HA 0.140 4.480 4.340 0.000 0.000 0.288 66 R C 0.692 176.750 176.300 -0.403 0.000 1.077 66 R CA 0.439 56.350 56.100 -0.315 0.000 1.102 66 R CB 0.668 30.725 30.300 -0.405 0.000 1.278 66 R HN 0.174 nan 8.270 nan 0.000 0.560 67 G N 0.552 109.175 108.800 -0.294 0.000 2.179 67 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 67 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 67 G C -0.374 174.322 174.900 -0.339 0.000 0.977 67 G CA -0.056 44.841 45.100 -0.338 0.000 0.641 67 G HN 0.322 nan 8.290 nan 0.000 0.533 68 Y N 1.312 121.644 120.300 0.052 0.000 2.328 68 Y HA 0.512 5.062 4.550 -0.000 0.000 0.337 68 Y C 0.849 176.792 175.900 0.072 0.000 1.008 68 Y CA -1.065 57.088 58.100 0.090 0.000 1.129 68 Y CB 1.187 39.757 38.460 0.184 0.000 1.185 68 Y HN 0.241 nan 8.280 nan 0.000 0.476 69 K N 3.079 123.591 120.400 0.187 0.000 2.262 69 K HA 0.439 4.759 4.320 0.000 0.000 0.282 69 K C -0.887 175.737 176.600 0.039 0.000 1.066 69 K CA -0.713 55.630 56.287 0.094 0.000 0.901 69 K CB 0.984 33.515 32.500 0.051 0.000 1.089 69 K HN 0.416 nan 8.250 nan 0.000 0.476 70 I N 3.622 124.200 120.570 0.014 0.000 2.664 70 I HA -0.078 4.092 4.170 0.000 0.000 0.284 70 I C 1.248 177.252 176.117 -0.189 0.000 1.154 70 I CA 0.360 61.599 61.300 -0.101 0.000 1.402 70 I CB 0.659 38.636 38.000 -0.038 0.000 1.395 70 I HN 0.687 nan 8.210 nan 0.000 0.545 71 K N 3.837 123.971 120.400 -0.444 0.000 2.367 71 K HA 0.431 4.751 4.320 0.000 0.000 0.194 71 K C 0.278 176.637 176.600 -0.402 0.000 1.027 71 K CA 0.275 56.279 56.287 -0.471 0.000 1.075 71 K CB 0.392 32.506 32.500 -0.644 0.000 0.845 71 K HN 0.813 nan 8.250 nan 0.000 0.529 72 G N -1.192 107.370 108.800 -0.398 0.000 2.325 72 G HA2 0.317 4.277 3.960 0.000 0.000 0.297 72 G HA3 0.317 4.277 3.960 0.000 0.000 0.297 72 G C -1.631 173.277 174.900 0.013 0.000 1.448 72 G CA -0.378 44.695 45.100 -0.044 0.000 0.838 72 G HN 0.163 nan 8.290 nan 0.000 0.579 73 S N 0.200 115.998 115.700 0.163 0.000 2.571 73 S HA 0.525 4.995 4.470 0.000 0.000 0.238 73 S C -0.505 174.203 174.600 0.181 0.000 1.153 73 S CA -0.706 57.562 58.200 0.114 0.000 1.141 73 S CB 1.208 64.452 63.200 0.073 0.000 1.133 73 S HN 1.106 nan 8.310 nan 0.000 0.464 74 I N 3.162 123.817 120.570 0.142 0.000 2.428 74 I HA 0.470 4.640 4.170 0.000 0.000 0.289 74 I C -0.342 175.864 176.117 0.148 0.000 1.019 74 I CA 0.161 61.570 61.300 0.180 0.000 1.351 74 I CB 1.355 39.416 38.000 0.100 0.000 1.412 74 I HN 0.759 nan 8.210 nan 0.000 0.513 75 S N 5.141 120.956 115.700 0.192 0.000 2.475 75 S HA 0.237 4.707 4.470 0.000 0.000 0.298 75 S C 1.048 175.791 174.600 0.238 0.000 1.119 75 S CA -0.525 57.774 58.200 0.165 0.000 1.085 75 S CB 1.665 64.934 63.200 0.116 0.000 1.028 75 S HN 0.735 nan 8.310 nan 0.000 0.489 76 S N 1.286 117.173 115.700 0.312 0.000 2.461 76 S HA 0.002 4.472 4.470 0.000 0.000 0.228 76 S C 0.553 175.407 174.600 0.423 0.000 1.005 76 S CA 0.412 58.849 58.200 0.396 0.000 0.942 76 S CB -0.425 63.075 63.200 0.500 0.000 0.776 76 S HN 0.929 nan 8.310 nan 0.000 0.514 77 H N -1.339 117.796 119.070 0.108 0.000 3.003 77 H HA 0.244 4.800 4.556 0.000 0.000 0.327 77 H C 0.239 175.589 175.328 0.037 0.000 1.353 77 H CA -0.811 55.266 56.048 0.048 0.000 1.142 77 H CB -0.226 29.500 29.762 -0.060 0.000 1.864 77 H HN 0.096 nan 8.280 nan 0.000 0.529 78 F N 0.366 120.298 119.950 -0.031 0.000 2.365 78 F HA 0.129 4.656 4.527 -0.000 0.000 0.300 78 F C 0.622 176.426 175.800 0.007 0.000 1.090 78 F CA 0.208 58.193 58.000 -0.026 0.000 1.408 78 F CB -1.045 37.963 39.000 0.014 0.000 1.060 78 F HN 0.472 nan 8.300 nan 0.000 0.534 79 H N 0.606 119.125 119.070 -0.920 0.000 2.929 79 H HA 0.020 4.576 4.556 0.000 0.000 0.358 79 H C 1.459 176.565 175.328 -0.369 0.000 1.111 79 H CA -0.035 55.601 56.048 -0.686 0.000 1.409 79 H CB 0.833 30.281 29.762 -0.523 0.000 1.373 79 H HN 0.160 nan 8.280 nan 0.000 0.610 80 S N 1.920 117.599 115.700 -0.034 0.000 2.374 80 S HA -0.237 4.233 4.470 0.000 0.000 0.227 80 S C 1.594 176.106 174.600 -0.147 0.000 1.037 80 S CA 1.625 59.832 58.200 0.013 0.000 1.024 80 S CB -0.229 63.072 63.200 0.169 0.000 0.861 80 S HN 0.680 nan 8.310 nan 0.000 0.456 81 E N 1.075 121.145 120.200 -0.216 0.000 2.279 81 E HA -0.176 4.174 4.350 0.000 0.000 0.205 81 E C 1.035 177.353 176.600 -0.471 0.000 1.028 81 E CA 1.543 57.587 56.400 -0.594 0.000 0.830 81 E CB -0.236 29.381 29.700 -0.139 0.000 0.736 81 E HN 0.474 nan 8.360 nan 0.000 0.478 82 S N -1.412 114.104 115.700 -0.305 0.000 2.893 82 S HA 0.037 4.507 4.470 0.000 0.000 0.258 82 S C 1.051 175.598 174.600 -0.088 0.000 1.034 82 S CA 0.288 58.392 58.200 -0.159 0.000 1.167 82 S CB 1.183 64.341 63.200 -0.069 0.000 1.137 82 S HN 0.380 nan 8.310 nan 0.000 0.650 83 T N -1.941 112.561 114.554 -0.087 0.000 3.016 83 T HA 0.263 4.613 4.350 0.000 0.000 0.271 83 T C 1.944 176.654 174.700 0.018 0.000 0.968 83 T CA 0.721 62.817 62.100 -0.007 0.000 0.891 83 T CB -0.057 68.823 68.868 0.020 0.000 1.149 83 T HN 0.172 nan 8.240 nan 0.000 0.524 84 G N 2.062 110.859 108.800 -0.006 0.000 2.606 84 G HA2 -0.100 3.860 3.960 0.000 0.000 0.221 84 G HA3 -0.100 3.860 3.960 0.000 0.000 0.221 84 G C 1.427 176.368 174.900 0.067 0.000 1.152 84 G CA 0.851 45.979 45.100 0.046 0.000 0.765 84 G HN 0.740 nan 8.290 nan 0.000 0.595 85 G N -0.393 108.435 108.800 0.047 0.000 3.233 85 G HA2 0.312 4.273 3.960 0.000 0.000 0.227 85 G HA3 0.312 4.273 3.960 0.000 0.000 0.227 85 G C 1.439 176.432 174.900 0.155 0.000 1.175 85 G CA -0.103 45.054 45.100 0.095 0.000 0.781 85 G HN 0.439 nan 8.290 nan 0.000 0.542 86 I N 0.048 120.684 120.570 0.111 0.000 2.179 86 I HA -0.166 4.004 4.170 0.000 0.000 0.242 86 I C 2.581 178.766 176.117 0.114 0.000 1.088 86 I CA 1.341 62.704 61.300 0.105 0.000 1.357 86 I CB -0.032 38.013 38.000 0.076 0.000 1.051 86 I HN 0.302 nan 8.210 nan 0.000 0.409 87 E N 0.448 120.718 120.200 0.117 0.000 2.013 87 E HA -0.330 4.020 4.350 0.000 0.000 0.202 87 E C 2.066 178.743 176.600 0.128 0.000 1.018 87 E CA 2.298 58.761 56.400 0.104 0.000 0.834 87 E CB -0.366 29.400 29.700 0.110 0.000 0.770 87 E HN 0.440 nan 8.360 nan 0.000 0.459 88 W N 1.258 122.566 121.300 0.014 0.000 2.298 88 W HA -0.270 4.390 4.660 -0.000 0.000 0.328 88 W C 2.105 178.628 176.519 0.007 0.000 1.259 88 W CA 2.173 59.526 57.345 0.012 0.000 1.251 88 W CB -0.678 28.791 29.460 0.015 0.000 1.161 88 W HN 0.150 nan 8.180 nan 0.000 0.466 89 L N 0.583 122.018 121.223 0.352 0.000 2.197 89 L HA -0.328 4.012 4.340 0.000 0.000 0.215 89 L C 2.121 178.942 176.870 -0.081 0.000 1.095 89 L CA 1.921 56.849 54.840 0.146 0.000 0.764 89 L CB -0.948 41.247 42.059 0.227 0.000 0.897 89 L HN 0.269 nan 8.230 nan 0.000 0.436 90 N N -1.007 117.656 118.700 -0.062 0.000 2.171 90 N HA -0.163 4.578 4.740 0.000 0.000 0.184 90 N C 2.055 177.470 175.510 -0.157 0.000 1.021 90 N CA 1.221 54.222 53.050 -0.082 0.000 0.854 90 N CB 0.045 38.508 38.487 -0.040 0.000 0.994 90 N HN 0.336 nan 8.380 nan 0.000 0.426 91 S N 1.000 116.560 115.700 -0.233 0.000 2.383 91 S HA -0.059 4.411 4.470 0.000 0.000 0.229 91 S C 1.592 175.993 174.600 -0.333 0.000 1.030 91 S CA 0.781 58.817 58.200 -0.273 0.000 1.002 91 S CB -0.135 62.865 63.200 -0.334 0.000 0.829 91 S HN 0.189 nan 8.310 nan 0.000 0.467 92 R N 1.419 121.626 120.500 -0.488 0.000 2.328 92 R HA 0.260 4.600 4.340 0.000 0.000 0.206 92 R C 0.477 176.646 176.300 -0.218 0.000 0.990 92 R CA 0.515 56.361 56.100 -0.423 0.000 1.085 92 R CB -1.251 28.664 30.300 -0.641 0.000 0.998 92 R HN 0.539 nan 8.270 nan 0.000 0.484 93 S N 0.548 116.148 115.700 -0.167 0.000 3.581 93 S HA -0.173 4.297 4.470 0.000 0.000 0.354 93 S C 0.310 174.870 174.600 -0.065 0.000 1.059 93 S CA 0.575 58.717 58.200 -0.096 0.000 1.060 93 S CB -1.535 61.619 63.200 -0.077 0.000 0.908 93 S HN 0.357 nan 8.310 nan 0.000 0.475 94 I N 1.292 121.824 120.570 -0.064 0.000 2.359 94 I HA 0.315 4.485 4.170 0.000 0.000 0.294 94 I C -2.199 173.933 176.117 0.026 0.000 0.987 94 I CA -2.668 58.623 61.300 -0.015 0.000 1.225 94 I CB 1.187 39.189 38.000 0.003 0.000 1.366 94 I HN -0.138 nan 8.210 nan 0.000 0.466 95 P HA 0.001 nan 4.420 nan 0.000 0.262 95 P C -0.672 176.766 177.300 0.231 0.000 1.199 95 P CA 0.110 63.303 63.100 0.156 0.000 0.763 95 P CB 0.161 32.071 31.700 0.350 0.000 0.790 96 T N 1.366 115.978 114.554 0.096 0.000 2.786 96 T HA 0.530 4.881 4.350 0.000 0.000 0.283 96 T C -0.847 173.910 174.700 0.096 0.000 0.992 96 T CA -0.681 61.516 62.100 0.161 0.000 0.954 96 T CB 0.351 69.263 68.868 0.073 0.000 0.934 96 T HN 0.063 nan 8.240 nan 0.000 0.440 97 Y N 1.472 121.840 120.300 0.113 0.000 2.377 97 Y HA 0.742 5.292 4.550 0.000 0.000 0.339 97 Y C 0.295 176.317 175.900 0.204 0.000 1.011 97 Y CA -1.065 57.136 58.100 0.168 0.000 1.093 97 Y CB 2.012 40.586 38.460 0.190 0.000 1.201 97 Y HN 1.140 nan 8.280 nan 0.000 0.455 98 A N 1.255 124.260 122.820 0.308 0.000 2.574 98 A HA 0.655 4.975 4.320 0.000 0.000 0.297 98 A C -0.566 176.885 177.584 -0.222 0.000 1.062 98 A CA -0.778 51.358 52.037 0.165 0.000 0.686 98 A CB 0.948 19.979 19.000 0.053 0.000 1.285 98 A HN 0.760 nan 8.150 nan 0.000 0.403 99 S N 0.865 116.245 115.700 -0.534 0.000 2.585 99 S HA 0.201 4.671 4.470 0.000 0.000 0.273 99 S C 0.720 174.939 174.600 -0.634 0.000 1.339 99 S CA 0.467 57.939 58.200 -1.214 0.000 1.028 99 S CB 0.616 63.293 63.200 -0.871 0.000 0.906 99 S HN 0.716 nan 8.310 nan 0.000 0.528 100 E N 0.916 120.747 120.200 -0.615 0.000 2.086 100 E HA -0.189 4.161 4.350 0.000 0.000 0.205 100 E C 1.834 178.257 176.600 -0.296 0.000 1.027 100 E CA 1.667 57.847 56.400 -0.367 0.000 0.830 100 E CB -0.343 29.171 29.700 -0.311 0.000 0.751 100 E HN 0.605 nan 8.360 nan 0.000 0.456 101 L N 0.611 121.632 121.223 -0.337 0.000 2.021 101 L HA -0.228 4.112 4.340 0.000 0.000 0.215 101 L C 2.934 179.691 176.870 -0.188 0.000 1.074 101 L CA 2.414 57.093 54.840 -0.268 0.000 0.760 101 L CB -2.003 39.850 42.059 -0.343 0.000 0.889 101 L HN 0.412 nan 8.230 nan 0.000 0.433 102 T N -3.324 111.139 114.554 -0.152 0.000 2.770 102 T HA -0.112 4.238 4.350 0.000 0.000 0.263 102 T C 1.792 176.461 174.700 -0.052 0.000 1.039 102 T CA 0.964 63.051 62.100 -0.022 0.000 1.142 102 T CB -0.322 68.582 68.868 0.060 0.000 0.868 102 T HN 0.171 nan 8.240 nan 0.000 0.435 103 N N 1.346 119.984 118.700 -0.103 0.000 2.094 103 N HA -0.137 4.603 4.740 0.000 0.000 0.191 103 N C 1.964 177.411 175.510 -0.105 0.000 1.023 103 N CA 1.461 54.456 53.050 -0.092 0.000 0.857 103 N CB -0.376 38.035 38.487 -0.126 0.000 1.013 103 N HN 0.604 nan 8.380 nan 0.000 0.426 104 E N 1.338 121.454 120.200 -0.141 0.000 2.072 104 E HA -0.108 4.243 4.350 0.000 0.000 0.191 104 E C 2.133 178.628 176.600 -0.175 0.000 0.985 104 E CA 0.567 56.881 56.400 -0.144 0.000 0.801 104 E CB -0.177 29.431 29.700 -0.154 0.000 0.750 104 E HN 0.342 nan 8.360 nan 0.000 0.452 105 L N 0.540 121.620 121.223 -0.240 0.000 2.201 105 L HA -0.140 4.200 4.340 0.000 0.000 0.212 105 L C 2.599 179.251 176.870 -0.363 0.000 1.105 105 L CA 0.480 55.048 54.840 -0.455 0.000 0.775 105 L CB -0.193 41.398 42.059 -0.780 0.000 0.913 105 L HN 0.185 nan 8.230 nan 0.000 0.440 106 L N -0.529 120.625 121.223 -0.116 0.000 2.049 106 L HA -0.180 4.160 4.340 0.000 0.000 0.203 106 L C 2.629 179.486 176.870 -0.021 0.000 1.074 106 L CA 1.014 55.866 54.840 0.019 0.000 0.749 106 L CB -0.470 41.629 42.059 0.066 0.000 0.907 106 L HN 0.190 nan 8.230 nan 0.000 0.439 107 K N 0.906 121.278 120.400 -0.047 0.000 2.034 107 K HA -0.316 4.004 4.320 0.000 0.000 0.214 107 K C 2.208 178.778 176.600 -0.051 0.000 1.051 107 K CA 2.140 58.400 56.287 -0.044 0.000 0.931 107 K CB -0.044 32.420 32.500 -0.059 0.000 0.715 107 K HN -0.099 nan 8.250 nan 0.000 0.446 108 K N 1.058 121.406 120.400 -0.087 0.000 2.059 108 K HA -0.203 4.117 4.320 0.000 0.000 0.212 108 K C 1.768 178.330 176.600 -0.063 0.000 1.050 108 K CA 2.232 58.463 56.287 -0.093 0.000 0.927 108 K CB -0.407 32.001 32.500 -0.154 0.000 0.714 108 K HN 0.254 nan 8.250 nan 0.000 0.447 109 D N -1.354 119.011 120.400 -0.059 0.000 2.363 109 D HA 0.013 4.653 4.640 0.000 0.000 0.220 109 D C 0.567 176.891 176.300 0.039 0.000 0.994 109 D CA 1.029 55.038 54.000 0.015 0.000 0.890 109 D CB 0.036 40.894 40.800 0.097 0.000 0.906 109 D HN 0.436 nan 8.370 nan 0.000 0.530 110 G N 1.015 109.826 108.800 0.018 0.000 2.147 110 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 110 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 110 G C 0.170 175.093 174.900 0.038 0.000 1.005 110 G CA 0.109 45.223 45.100 0.023 0.000 0.713 110 G HN 0.228 nan 8.290 nan 0.000 0.515 111 K N 0.203 120.634 120.400 0.052 0.000 2.110 111 K HA 0.555 4.875 4.320 0.000 0.000 0.263 111 K C 0.741 177.367 176.600 0.043 0.000 0.975 111 K CA -0.857 55.468 56.287 0.064 0.000 0.895 111 K CB 2.162 34.722 32.500 0.100 0.000 1.060 111 K HN 0.062 nan 8.250 nan 0.000 0.448 112 V N 3.568 123.507 119.914 0.042 0.000 2.557 112 V HA -0.119 4.001 4.120 0.000 0.000 0.301 112 V C 0.703 176.813 176.094 0.026 0.000 1.026 112 V CA 0.441 62.757 62.300 0.027 0.000 1.137 112 V CB -0.027 31.815 31.823 0.031 0.000 0.917 112 V HN 0.611 nan 8.190 nan 0.000 0.484 113 Q N 3.008 122.811 119.800 0.006 0.000 2.260 113 Q HA 0.624 4.964 4.340 0.000 0.000 0.238 113 Q C 0.229 176.224 176.000 -0.008 0.000 0.948 113 Q CA -0.460 55.341 55.803 -0.003 0.000 0.895 113 Q CB 0.958 29.679 28.738 -0.028 0.000 1.218 113 Q HN 0.901 nan 8.270 nan 0.000 0.470 114 A N 0.851 123.666 122.820 -0.007 0.000 2.488 114 A HA 0.093 4.413 4.320 0.000 0.000 0.249 114 A C 1.014 178.559 177.584 -0.065 0.000 1.083 114 A CA -0.049 51.982 52.037 -0.011 0.000 0.768 114 A CB -0.063 18.952 19.000 0.024 0.000 1.017 114 A HN 0.867 nan 8.150 nan 0.000 0.496 115 T N 0.055 114.560 114.554 -0.081 0.000 3.155 115 T HA -0.001 4.350 4.350 0.000 0.000 0.264 115 T C 0.385 174.968 174.700 -0.195 0.000 1.160 115 T CA 0.832 62.864 62.100 -0.114 0.000 1.075 115 T CB -0.561 68.252 68.868 -0.093 0.000 0.921 115 T HN 0.553 nan 8.240 nan 0.000 0.533 116 N N 1.117 119.646 118.700 -0.284 0.000 2.581 116 N HA 0.301 5.041 4.740 0.000 0.000 0.279 116 N C -1.245 174.119 175.510 -0.244 0.000 1.124 116 N CA -0.226 52.569 53.050 -0.425 0.000 0.833 116 N CB 2.384 40.172 38.487 -1.164 0.000 1.338 116 N HN 0.110 nan 8.380 nan 0.000 0.533 117 S N 1.196 116.808 115.700 -0.146 0.000 2.713 117 S HA 0.792 5.262 4.470 0.000 0.000 0.277 117 S C -0.456 174.088 174.600 -0.094 0.000 1.168 117 S CA -0.318 57.785 58.200 -0.162 0.000 0.994 117 S CB 0.648 63.723 63.200 -0.209 0.000 1.054 117 S HN 0.515 nan 8.310 nan 0.000 0.555 118 F N -1.625 118.155 119.950 -0.283 0.000 2.799 118 F HA 0.697 5.225 4.527 0.000 0.000 0.316 118 F C -0.932 174.706 175.800 -0.271 0.000 1.155 118 F CA -1.037 56.730 58.000 -0.388 0.000 0.916 118 F CB 0.540 38.861 39.000 -1.132 0.000 1.294 118 F HN 0.612 nan 8.300 nan 0.000 0.447 119 S N 0.094 115.747 115.700 -0.078 0.000 2.625 119 S HA 0.993 5.463 4.470 0.000 0.000 0.271 119 S C -0.557 174.101 174.600 0.096 0.000 1.161 119 S CA -0.475 57.653 58.200 -0.119 0.000 0.820 119 S CB 1.124 64.218 63.200 -0.177 0.000 1.137 119 S HN 2.797 nan 8.310 nan 0.000 0.470 120 G N -0.583 108.231 108.800 0.024 0.000 2.406 120 G HA2 0.195 4.155 3.960 0.000 0.000 0.680 120 G HA3 0.195 4.155 3.960 0.000 0.000 0.680 120 G C 0.118 175.052 174.900 0.056 0.000 1.338 120 G CA -0.245 44.899 45.100 0.073 0.000 0.941 120 G HN 1.571 nan 8.290 nan 0.000 0.633 121 V N 0.426 120.349 119.914 0.015 0.000 2.490 121 V HA 0.064 4.184 4.120 0.000 0.000 0.250 121 V C 1.111 177.105 176.094 -0.166 0.000 1.061 121 V CA 2.764 64.983 62.300 -0.135 0.000 1.064 121 V CB -0.802 30.897 31.823 -0.207 0.000 0.670 121 V HN 1.192 nan 8.190 nan 0.000 0.461 122 N N -1.209 117.513 118.700 0.037 0.000 2.242 122 N HA 0.450 5.190 4.740 0.000 0.000 0.292 122 N C -1.299 174.295 175.510 0.140 0.000 1.125 122 N CA -0.719 52.388 53.050 0.094 0.000 0.783 122 N CB 1.507 40.083 38.487 0.149 0.000 1.558 122 N HN 0.184 nan 8.380 nan 0.000 0.472 123 Y N -0.118 120.077 120.300 -0.175 0.000 2.401 123 Y HA 0.500 5.051 4.550 0.001 0.000 0.330 123 Y C -2.017 173.616 175.900 -0.445 0.000 1.071 123 Y CA -1.194 56.791 58.100 -0.192 0.000 1.049 123 Y CB 1.235 39.594 38.460 -0.169 0.000 1.239 123 Y HN 0.684 nan 8.280 nan 0.000 0.437 124 W N 8.665 129.556 121.300 -0.681 0.000 2.422 124 W HA 0.289 4.950 4.660 0.001 0.000 0.349 124 W C 0.870 176.874 176.519 -0.858 0.000 1.062 124 W CA -0.587 56.415 57.345 -0.572 0.000 1.497 124 W CB 0.991 30.245 29.460 -0.343 0.000 1.407 124 W HN 0.685 nan 8.180 nan 0.000 0.393 125 L N 3.955 124.882 121.223 -0.494 0.000 2.042 125 L HA -0.055 4.285 4.340 0.000 0.000 0.210 125 L C 0.464 177.151 176.870 -0.304 0.000 1.076 125 L CA 1.948 56.587 54.840 -0.336 0.000 0.749 125 L CB -0.251 41.624 42.059 -0.306 0.000 0.893 125 L HN 0.053 nan 8.230 nan 0.000 0.432 126 V N 0.074 119.834 119.914 -0.256 0.000 2.531 126 V HA 0.289 4.409 4.120 0.000 0.000 0.301 126 V C 0.960 177.035 176.094 -0.032 0.000 1.034 126 V CA -1.080 61.096 62.300 -0.206 0.000 0.865 126 V CB 1.488 33.089 31.823 -0.371 0.000 0.995 126 V HN 0.131 nan 8.190 nan 0.000 0.424 127 K N 3.340 123.700 120.400 -0.066 0.000 1.989 127 K HA -0.244 4.076 4.320 0.000 0.000 0.230 127 K C 0.971 177.397 176.600 -0.290 0.000 0.983 127 K CA 2.556 58.761 56.287 -0.138 0.000 1.003 127 K CB -0.417 31.990 32.500 -0.155 0.000 0.756 127 K HN 0.740 nan 8.250 nan 0.000 0.465 128 N N -0.333 118.221 118.700 -0.243 0.000 2.291 128 N HA 0.114 4.854 4.740 0.000 0.000 0.244 128 N C 0.379 175.853 175.510 -0.060 0.000 1.216 128 N CA 0.042 52.884 53.050 -0.346 0.000 0.879 128 N CB 1.038 39.338 38.487 -0.311 0.000 1.167 128 N HN 0.231 nan 8.380 nan 0.000 0.515 129 K N -0.172 120.253 120.400 0.043 0.000 2.380 129 K HA 0.305 4.625 4.320 0.000 0.000 0.200 129 K C -0.283 176.289 176.600 -0.047 0.000 1.201 129 K CA 0.409 56.674 56.287 -0.037 0.000 0.916 129 K CB 1.279 33.706 32.500 -0.123 0.000 1.187 129 K HN -0.039 nan 8.250 nan 0.000 0.498 130 I N 1.884 122.450 120.570 -0.006 0.000 2.439 130 I HA 0.175 4.345 4.170 0.000 0.000 0.285 130 I C -0.746 175.226 176.117 -0.242 0.000 1.021 130 I CA -0.542 60.668 61.300 -0.149 0.000 1.091 130 I CB 1.931 39.765 38.000 -0.277 0.000 1.242 130 I HN 0.003 nan 8.210 nan 0.000 0.439 131 E N 5.875 125.811 120.200 -0.440 0.000 2.187 131 E HA 0.646 4.996 4.350 0.000 0.000 0.268 131 E C -1.605 174.808 176.600 -0.311 0.000 0.896 131 E CA -0.673 55.219 56.400 -0.846 0.000 0.766 131 E CB 1.774 30.816 29.700 -1.096 0.000 1.142 131 E HN 0.363 nan 8.360 nan 0.000 0.408 132 V N 5.785 125.545 119.914 -0.257 0.000 2.347 132 V HA 0.330 4.450 4.120 0.000 0.000 0.280 132 V C -0.522 175.661 176.094 0.149 0.000 1.021 132 V CA -0.610 61.682 62.300 -0.012 0.000 0.847 132 V CB 0.530 32.304 31.823 -0.082 0.000 0.990 132 V HN 0.583 nan 8.190 nan 0.000 0.444 133 F N 5.358 125.360 119.950 0.087 0.000 2.422 133 F HA 0.575 5.102 4.527 -0.000 0.000 0.333 133 F C -0.691 175.210 175.800 0.168 0.000 1.095 133 F CA -0.916 57.165 58.000 0.135 0.000 1.038 133 F CB 1.415 40.554 39.000 0.232 0.000 1.156 133 F HN 0.517 nan 8.300 nan 0.000 0.483 134 Y N 8.666 128.572 120.300 -0.657 0.000 2.491 134 Y HA 0.418 4.968 4.550 -0.000 0.000 0.334 134 Y C -1.974 173.477 175.900 -0.749 0.000 0.969 134 Y CA -3.414 54.408 58.100 -0.463 0.000 1.241 134 Y CB 0.830 39.096 38.460 -0.325 0.000 1.105 134 Y HN 0.415 nan 8.280 nan 0.000 0.503 135 P HA 0.150 nan 4.420 nan 0.000 0.229 135 P C 0.238 177.186 177.300 -0.587 0.000 1.160 135 P CA 1.505 64.401 63.100 -0.339 0.000 0.777 135 P CB 0.570 31.958 31.700 -0.520 0.000 0.814 136 G N -0.147 107.947 108.800 -1.177 0.000 2.570 136 G HA2 -0.066 3.894 3.960 0.000 0.000 0.686 136 G HA3 -0.066 3.894 3.960 0.000 0.000 0.686 136 G C -3.306 171.269 174.900 -0.542 0.000 1.257 136 G CA -1.025 43.442 45.100 -1.056 0.000 0.846 136 G HN -0.106 nan 8.290 nan 0.000 0.627 137 P HA 0.364 nan 4.420 nan 0.000 0.267 137 P C 1.017 178.219 177.300 -0.164 0.000 1.195 137 P CA 1.613 64.652 63.100 -0.102 0.000 0.773 137 P CB 0.862 32.538 31.700 -0.040 0.000 0.837 138 G N 0.707 109.276 108.800 -0.385 0.000 3.091 138 G HA2 -0.079 3.881 3.960 0.000 0.000 0.137 138 G HA3 -0.079 3.881 3.960 0.000 0.000 0.137 138 G C 0.794 174.772 174.900 -1.536 0.000 1.180 138 G CA 0.273 44.654 45.100 -1.198 0.000 1.466 138 G HN 0.507 nan 8.290 nan 0.000 0.704 139 H N 0.899 118.865 119.070 -1.840 0.000 2.422 139 H HA 0.250 4.806 4.556 0.000 0.000 0.298 139 H C 0.476 175.551 175.328 -0.421 0.000 1.098 139 H CA 2.476 57.894 56.048 -1.050 0.000 1.315 139 H CB 0.045 29.521 29.762 -0.477 0.000 1.382 139 H HN 0.400 nan 8.280 nan 0.000 0.523 140 T N -1.055 113.232 114.554 -0.444 0.000 2.853 140 T HA 0.202 4.552 4.350 0.000 0.000 0.311 140 T C -2.155 172.497 174.700 -0.081 0.000 1.307 140 T CA -1.033 60.916 62.100 -0.251 0.000 1.019 140 T CB 2.034 70.748 68.868 -0.258 0.000 1.264 140 T HN -0.139 nan 8.240 nan 0.000 0.497 141 P HA -0.086 nan 4.420 nan 0.000 0.218 141 P C 0.834 178.212 177.300 0.130 0.000 1.148 141 P CA 1.110 64.235 63.100 0.041 0.000 0.822 141 P CB 0.174 31.880 31.700 0.009 0.000 0.784 142 D N -1.926 118.545 120.400 0.118 0.000 2.389 142 D HA -0.050 4.590 4.640 0.000 0.000 0.206 142 D C 0.167 176.585 176.300 0.196 0.000 1.055 142 D CA -0.285 53.773 54.000 0.097 0.000 0.856 142 D CB -1.830 38.983 40.800 0.022 0.000 0.957 142 D HN 0.281 nan 8.370 nan 0.000 0.509 143 N N 0.784 119.591 118.700 0.178 0.000 2.098 143 N HA 0.037 4.778 4.740 0.000 0.000 0.268 143 N C -0.155 175.470 175.510 0.190 0.000 1.238 143 N CA 0.037 53.172 53.050 0.141 0.000 0.822 143 N CB 0.595 39.117 38.487 0.059 0.000 1.063 143 N HN 0.077 nan 8.380 nan 0.000 0.471 144 V N -1.150 118.868 119.914 0.174 0.000 2.932 144 V HA 0.585 4.705 4.120 0.000 0.000 0.307 144 V C -0.083 176.108 176.094 0.161 0.000 1.147 144 V CA -1.237 61.175 62.300 0.187 0.000 0.951 144 V CB 1.048 33.031 31.823 0.267 0.000 1.031 144 V HN 0.595 nan 8.190 nan 0.000 0.426 145 V N 3.931 123.925 119.914 0.133 0.000 3.036 145 V HA 0.778 4.898 4.120 0.000 0.000 0.308 145 V C -0.340 175.862 176.094 0.180 0.000 1.070 145 V CA -0.089 62.278 62.300 0.113 0.000 1.056 145 V CB 1.999 33.854 31.823 0.052 0.000 1.084 145 V HN 0.918 nan 8.190 nan 0.000 0.471 146 V N 4.669 124.683 119.914 0.167 0.000 2.482 146 V HA 0.311 4.431 4.120 0.000 0.000 0.295 146 V C -0.633 175.507 176.094 0.077 0.000 1.026 146 V CA -0.607 61.769 62.300 0.125 0.000 0.856 146 V CB 1.614 33.528 31.823 0.152 0.000 1.001 146 V HN 0.951 nan 8.190 nan 0.000 0.424 147 W N 6.798 127.905 121.300 -0.322 0.000 2.322 147 W HA 0.571 5.230 4.660 -0.001 0.000 0.307 147 W C -1.158 175.223 176.519 -0.231 0.000 1.220 147 W CA -0.882 56.197 57.345 -0.444 0.000 1.210 147 W CB 1.171 30.249 29.460 -0.637 0.000 1.223 147 W HN 0.474 nan 8.180 nan 0.000 0.511 148 L N 9.623 130.533 121.223 -0.522 0.000 2.371 148 L HA 0.214 4.554 4.340 0.000 0.000 0.262 148 L C -1.644 174.523 176.870 -1.172 0.000 1.054 148 L CA -1.893 52.583 54.840 -0.606 0.000 0.924 148 L CB 0.787 42.648 42.059 -0.329 0.000 1.295 148 L HN 0.255 nan 8.230 nan 0.000 0.441 149 P HA -0.262 nan 4.420 nan 0.000 0.217 149 P C 1.296 178.265 177.300 -0.553 0.000 1.162 149 P CA 1.658 64.128 63.100 -1.049 0.000 0.901 149 P CB 0.273 31.769 31.700 -0.339 0.000 0.793 150 E N -0.483 119.497 120.200 -0.367 0.000 2.023 150 E HA -0.196 4.154 4.350 0.000 0.000 0.196 150 E C 1.790 178.267 176.600 -0.205 0.000 1.003 150 E CA 0.995 57.264 56.400 -0.217 0.000 0.809 150 E CB -0.760 28.842 29.700 -0.163 0.000 0.755 150 E HN 0.143 nan 8.360 nan 0.000 0.449 151 R N 0.472 120.823 120.500 -0.249 0.000 2.299 151 R HA 0.100 4.440 4.340 0.000 0.000 0.197 151 R C 0.294 176.493 176.300 -0.168 0.000 0.971 151 R CA 0.243 56.239 56.100 -0.174 0.000 1.030 151 R CB -0.062 30.151 30.300 -0.144 0.000 0.932 151 R HN 0.116 nan 8.270 nan 0.000 0.477 152 K N -0.220 119.979 120.400 -0.335 0.000 3.274 152 K HA -0.136 4.184 4.320 0.000 0.000 0.300 152 K C -0.349 176.309 176.600 0.097 0.000 1.230 152 K CA 0.559 56.771 56.287 -0.125 0.000 0.884 152 K CB -1.812 30.777 32.500 0.150 0.000 1.242 152 K HN 0.240 nan 8.250 nan 0.000 0.467 153 I N 0.802 121.300 120.570 -0.120 0.000 2.428 153 I HA 0.249 4.419 4.170 0.000 0.000 0.289 153 I C 0.232 176.455 176.117 0.177 0.000 1.019 153 I CA -0.914 60.414 61.300 0.047 0.000 1.351 153 I CB 0.926 38.908 38.000 -0.029 0.000 1.412 153 I HN 0.048 nan 8.210 nan 0.000 0.513 154 L N 7.352 128.715 121.223 0.233 0.000 2.372 154 L HA 0.466 4.806 4.340 0.000 0.000 0.273 154 L C -1.169 175.777 176.870 0.127 0.000 0.989 154 L CA -0.438 54.515 54.840 0.189 0.000 0.841 154 L CB 1.268 43.344 42.059 0.029 0.000 1.225 154 L HN 0.418 nan 8.230 nan 0.000 0.414 155 F N 4.504 124.456 119.950 0.003 0.000 2.421 155 F HA 0.578 5.105 4.527 -0.000 0.000 0.358 155 F C 0.964 176.775 175.800 0.018 0.000 1.115 155 F CA -0.177 57.824 58.000 0.002 0.000 1.160 155 F CB 1.615 40.610 39.000 -0.008 0.000 1.123 155 F HN 0.540 nan 8.300 nan 0.000 0.508 156 G N 3.819 112.273 108.800 -0.576 0.000 3.277 156 G HA2 0.376 4.336 3.960 0.000 0.000 0.243 156 G HA3 0.376 4.336 3.960 0.000 0.000 0.243 156 G C 0.931 175.484 174.900 -0.577 0.000 1.107 156 G CA 0.210 45.085 45.100 -0.375 0.000 0.771 156 G HN 1.269 nan 8.290 nan 0.000 0.544 157 G N 0.231 108.134 108.800 -1.495 0.000 2.661 157 G HA2 -0.428 3.532 3.960 0.000 0.000 0.327 157 G HA3 -0.428 3.532 3.960 0.000 0.000 0.327 157 G C 1.263 175.916 174.900 -0.411 0.000 1.320 157 G CA 0.851 45.390 45.100 -0.936 0.000 0.997 157 G HN 0.628 nan 8.290 nan 0.000 0.543 158 C N -0.013 119.109 119.300 -0.296 0.000 2.626 158 C HA 0.352 4.812 4.460 0.000 0.000 0.266 158 C C 2.222 176.985 174.990 -0.378 0.000 1.317 158 C CA 0.796 59.569 59.018 -0.409 0.000 1.716 158 C CB -1.777 25.529 27.740 -0.723 0.000 1.819 158 C HN 0.496 nan 8.230 nan 0.000 0.578 159 F N 1.556 121.355 119.950 -0.253 0.000 2.206 159 F HA 0.197 4.725 4.527 0.000 0.000 0.298 159 F C 1.046 176.956 175.800 0.183 0.000 1.090 159 F CA 1.102 59.108 58.000 0.010 0.000 1.323 159 F CB 0.003 38.992 39.000 -0.019 0.000 1.028 159 F HN -0.043 nan 8.300 nan 0.000 0.492 160 I N 3.623 124.266 120.570 0.121 0.000 2.363 160 I HA 0.101 4.271 4.170 0.000 0.000 0.292 160 I C -0.443 175.597 176.117 -0.129 0.000 1.075 160 I CA 0.130 61.428 61.300 -0.005 0.000 1.333 160 I CB 0.286 38.275 38.000 -0.018 0.000 1.415 160 I HN 0.108 nan 8.210 nan 0.000 0.502 161 K N 8.313 128.586 120.400 -0.212 0.000 2.753 161 K HA 0.297 4.617 4.320 0.000 0.000 0.185 161 K C -2.074 174.320 176.600 -0.343 0.000 1.071 161 K CA -1.386 54.752 56.287 -0.248 0.000 0.999 161 K CB 1.592 33.965 32.500 -0.211 0.000 1.244 161 K HN 0.184 nan 8.250 nan 0.000 0.594 162 P HA -0.131 nan 4.420 nan 0.000 0.218 162 P C 0.431 177.481 177.300 -0.417 0.000 1.148 162 P CA 1.326 64.097 63.100 -0.549 0.000 0.822 162 P CB 0.062 31.250 31.700 -0.853 0.000 0.784 163 Y N -2.152 118.106 120.300 -0.070 0.000 2.507 163 Y HA 0.536 5.086 4.550 0.000 0.000 0.254 163 Y C 0.874 176.727 175.900 -0.079 0.000 1.171 163 Y CA -0.527 57.536 58.100 -0.062 0.000 1.238 163 Y CB 0.680 39.122 38.460 -0.030 0.000 1.148 163 Y HN -0.148 nan 8.280 nan 0.000 0.525 164 G N 0.199 108.971 108.800 -0.048 0.000 2.177 164 G HA2 -0.014 3.946 3.960 0.000 0.000 0.202 164 G HA3 -0.014 3.946 3.960 0.000 0.000 0.202 164 G C 0.037 174.861 174.900 -0.126 0.000 1.581 164 G CA -0.925 44.128 45.100 -0.078 0.000 0.983 164 G HN 0.221 nan 8.290 nan 0.000 0.689 165 L N 1.857 122.942 121.223 -0.231 0.000 2.171 165 L HA -0.070 4.270 4.340 0.000 0.000 0.216 165 L C 2.444 179.321 176.870 0.012 0.000 1.084 165 L CA 2.219 56.899 54.840 -0.266 0.000 0.771 165 L CB -0.854 40.955 42.059 -0.416 0.000 0.890 165 L HN 1.916 nan 8.230 nan 0.000 0.437 166 G N -0.096 108.718 108.800 0.023 0.000 2.512 166 G HA2 -0.387 3.573 3.960 0.000 0.000 0.254 166 G HA3 -0.387 3.573 3.960 0.000 0.000 0.254 166 G C -0.094 174.891 174.900 0.140 0.000 1.199 166 G CA 0.195 45.337 45.100 0.071 0.000 0.941 166 G HN 0.511 nan 8.290 nan 0.000 0.569 167 N N 0.922 119.727 118.700 0.175 0.000 2.411 167 N HA 0.299 5.039 4.740 0.000 0.000 0.261 167 N C 1.297 176.955 175.510 0.246 0.000 1.248 167 N CA 0.791 53.956 53.050 0.193 0.000 0.885 167 N CB 0.248 38.860 38.487 0.208 0.000 1.062 167 N HN 0.575 nan 8.380 nan 0.000 0.471 168 L N 2.741 124.068 121.223 0.173 0.000 2.638 168 L HA 0.303 4.643 4.340 0.000 0.000 0.232 168 L C 2.197 179.135 176.870 0.113 0.000 1.099 168 L CA 0.109 55.053 54.840 0.174 0.000 0.883 168 L CB -0.374 41.774 42.059 0.149 0.000 1.136 168 L HN 0.784 nan 8.230 nan 0.000 0.492 169 G N 1.015 109.872 108.800 0.095 0.000 2.802 169 G HA2 -0.312 3.648 3.960 0.000 0.000 0.222 169 G HA3 -0.312 3.648 3.960 0.000 0.000 0.222 169 G C 0.790 175.743 174.900 0.088 0.000 1.248 169 G CA 1.351 46.499 45.100 0.080 0.000 0.787 169 G HN 0.352 nan 8.290 nan 0.000 0.643 170 D N 1.681 122.147 120.400 0.109 0.000 2.538 170 D HA 0.446 5.086 4.640 0.000 0.000 0.234 170 D C 0.732 177.026 176.300 -0.010 0.000 1.191 170 D CA 0.441 54.518 54.000 0.128 0.000 0.828 170 D CB 0.262 41.278 40.800 0.360 0.000 0.981 170 D HN 0.353 nan 8.370 nan 0.000 0.490 171 A N 1.116 123.922 122.820 -0.023 0.000 2.312 171 A HA 0.355 4.675 4.320 0.000 0.000 0.328 171 A C 0.143 177.713 177.584 -0.023 0.000 1.158 171 A CA -0.712 51.269 52.037 -0.094 0.000 0.821 171 A CB 1.115 20.126 19.000 0.018 0.000 1.170 171 A HN 0.022 nan 8.150 nan 0.000 0.490 172 N N 2.697 121.349 118.700 -0.081 0.000 2.609 172 N HA 0.162 4.902 4.740 0.000 0.000 0.234 172 N C 0.361 175.943 175.510 0.120 0.000 1.001 172 N CA -0.307 52.746 53.050 0.005 0.000 0.926 172 N CB 0.856 39.324 38.487 -0.032 0.000 1.130 172 N HN 0.670 nan 8.380 nan 0.000 0.510 173 I N 2.654 123.325 120.570 0.169 0.000 2.252 173 I HA -0.197 3.973 4.170 0.000 0.000 0.245 173 I C 1.278 177.503 176.117 0.179 0.000 1.102 173 I CA 1.184 62.622 61.300 0.231 0.000 1.385 173 I CB 0.424 38.518 38.000 0.155 0.000 1.064 173 I HN 0.463 nan 8.210 nan 0.000 0.414 174 E N 0.695 120.963 120.200 0.114 0.000 2.150 174 E HA -0.134 4.216 4.350 0.000 0.000 0.193 174 E C 1.849 178.508 176.600 0.098 0.000 0.985 174 E CA 1.317 57.769 56.400 0.087 0.000 0.814 174 E CB -0.204 29.529 29.700 0.057 0.000 0.752 174 E HN 0.549 nan 8.360 nan 0.000 0.466 175 A N -0.509 122.376 122.820 0.108 0.000 2.220 175 A HA -0.010 4.310 4.320 0.000 0.000 0.211 175 A C 1.513 179.205 177.584 0.181 0.000 1.176 175 A CA -0.149 51.948 52.037 0.100 0.000 0.834 175 A CB -0.503 18.524 19.000 0.045 0.000 0.868 175 A HN 0.307 nan 8.150 nan 0.000 0.488 176 W N 1.879 123.193 121.300 0.024 0.000 2.332 176 W HA -0.088 4.572 4.660 -0.000 0.000 0.321 176 W C -1.314 175.220 176.519 0.026 0.000 1.219 176 W CA 2.123 59.478 57.345 0.016 0.000 1.277 176 W CB -1.699 27.722 29.460 -0.064 0.000 1.161 176 W HN 0.241 nan 8.180 nan 0.000 0.476 177 P HA -0.229 nan 4.420 nan 0.000 0.215 177 P C 1.800 179.185 177.300 0.142 0.000 1.157 177 P CA 2.629 65.802 63.100 0.121 0.000 0.874 177 P CB -0.185 31.549 31.700 0.058 0.000 0.790 178 K N -0.345 120.133 120.400 0.130 0.000 2.059 178 K HA -0.120 4.200 4.320 0.000 0.000 0.212 178 K C 2.177 178.849 176.600 0.120 0.000 1.050 178 K CA 1.735 58.079 56.287 0.094 0.000 0.927 178 K CB -1.230 31.311 32.500 0.067 0.000 0.714 178 K HN 0.175 nan 8.250 nan 0.000 0.447 179 S N 0.963 116.778 115.700 0.193 0.000 2.336 179 S HA -0.096 4.374 4.470 0.000 0.000 0.214 179 S C 2.206 177.030 174.600 0.373 0.000 1.032 179 S CA 1.172 59.512 58.200 0.235 0.000 1.001 179 S CB -0.476 62.917 63.200 0.322 0.000 0.953 179 S HN 0.469 nan 8.310 nan 0.000 0.430 180 A N 1.810 125.017 122.820 0.645 0.000 1.971 180 A HA -0.299 4.021 4.320 0.000 0.000 0.222 180 A C 2.013 179.739 177.584 0.236 0.000 1.182 180 A CA 2.324 54.680 52.037 0.532 0.000 0.649 180 A CB -0.685 18.464 19.000 0.248 0.000 0.818 180 A HN 0.531 nan 8.150 nan 0.000 0.458 181 K N -0.887 119.607 120.400 0.158 0.000 2.025 181 K HA -0.108 4.212 4.320 0.000 0.000 0.207 181 K C 1.969 178.594 176.600 0.040 0.000 1.049 181 K CA 1.442 57.772 56.287 0.070 0.000 0.933 181 K CB -0.317 32.213 32.500 0.051 0.000 0.714 181 K HN 0.350 nan 8.250 nan 0.000 0.438 182 L N 1.565 122.822 121.223 0.057 0.000 2.042 182 L HA -0.142 4.198 4.340 0.000 0.000 0.210 182 L C 2.078 178.926 176.870 -0.036 0.000 1.076 182 L CA 1.463 56.319 54.840 0.027 0.000 0.749 182 L CB -0.839 41.257 42.059 0.063 0.000 0.893 182 L HN 0.300 nan 8.230 nan 0.000 0.432 183 L N 0.255 121.477 121.223 -0.001 0.000 1.994 183 L HA -0.228 4.112 4.340 0.000 0.000 0.208 183 L C 2.641 179.400 176.870 -0.184 0.000 1.071 183 L CA 2.288 57.044 54.840 -0.140 0.000 0.745 183 L CB -1.070 40.965 42.059 -0.040 0.000 0.892 183 L HN 0.462 nan 8.230 nan 0.000 0.431 184 K N -1.007 119.363 120.400 -0.049 0.000 2.113 184 K HA -0.192 4.128 4.320 0.000 0.000 0.208 184 K C 1.949 178.468 176.600 -0.135 0.000 1.047 184 K CA 1.763 58.013 56.287 -0.062 0.000 0.928 184 K CB -0.083 32.408 32.500 -0.016 0.000 0.716 184 K HN 0.462 nan 8.250 nan 0.000 0.446 185 S N 0.913 116.524 115.700 -0.149 0.000 2.348 185 S HA -0.139 4.331 4.470 0.000 0.000 0.221 185 S C 1.807 176.222 174.600 -0.307 0.000 1.033 185 S CA 1.501 59.597 58.200 -0.173 0.000 1.010 185 S CB -0.262 62.864 63.200 -0.123 0.000 0.891 185 S HN 0.265 nan 8.310 nan 0.000 0.442 186 K N 1.034 121.120 120.400 -0.523 0.000 2.057 186 K HA -0.010 4.310 4.320 0.000 0.000 0.206 186 K C 0.199 176.140 176.600 -1.098 0.000 1.050 186 K CA 1.301 57.017 56.287 -0.951 0.000 0.935 186 K CB -0.245 31.236 32.500 -1.697 0.000 0.715 186 K HN 0.517 nan 8.250 nan 0.000 0.439 187 Y N -0.944 119.023 120.300 -0.556 0.000 2.631 187 Y HA 0.306 4.855 4.550 -0.000 0.000 0.361 187 Y C 1.277 176.952 175.900 -0.374 0.000 0.941 187 Y CA -0.570 57.160 58.100 -0.617 0.000 1.327 187 Y CB 0.846 38.839 38.460 -0.779 0.000 1.299 187 Y HN 0.098 nan 8.280 nan 0.000 0.578 188 G N 0.724 109.426 108.800 -0.163 0.000 2.448 188 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 188 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 188 G C 1.604 176.475 174.900 -0.048 0.000 1.135 188 G CA 0.437 45.485 45.100 -0.087 0.000 0.784 188 G HN 0.499 nan 8.290 nan 0.000 0.543 189 K N 0.679 121.047 120.400 -0.053 0.000 2.211 189 K HA 0.306 4.626 4.320 0.000 0.000 0.203 189 K C 1.360 178.012 176.600 0.087 0.000 1.050 189 K CA 0.536 56.839 56.287 0.026 0.000 0.945 189 K CB -0.439 32.099 32.500 0.064 0.000 0.732 189 K HN 0.172 nan 8.250 nan 0.000 0.451 190 A N 2.246 125.084 122.820 0.030 0.000 2.608 190 A HA -0.114 4.206 4.320 0.000 0.000 0.239 190 A C 0.750 178.422 177.584 0.146 0.000 1.018 190 A CA 0.427 52.552 52.037 0.147 0.000 0.766 190 A CB 0.171 19.186 19.000 0.025 0.000 0.928 190 A HN 0.398 nan 8.150 nan 0.000 0.512 191 K N 1.291 121.801 120.400 0.182 0.000 2.099 191 K HA 0.217 4.537 4.320 0.000 0.000 0.203 191 K C 0.070 176.718 176.600 0.081 0.000 1.047 191 K CA 0.765 57.115 56.287 0.105 0.000 0.963 191 K CB -0.010 32.540 32.500 0.084 0.000 0.759 191 K HN 0.701 nan 8.250 nan 0.000 0.451 192 L N 1.389 122.669 121.223 0.095 0.000 2.362 192 L HA 0.405 4.745 4.340 0.000 0.000 0.271 192 L C -0.939 175.978 176.870 0.079 0.000 1.002 192 L CA -1.003 53.879 54.840 0.070 0.000 0.818 192 L CB 2.419 44.508 42.059 0.050 0.000 1.298 192 L HN -0.234 nan 8.230 nan 0.000 0.420 193 V N 3.266 123.210 119.914 0.051 0.000 2.444 193 V HA 0.324 4.445 4.120 0.000 0.000 0.294 193 V C -0.182 175.923 176.094 0.019 0.000 1.022 193 V CA -0.625 61.692 62.300 0.028 0.000 0.850 193 V CB 2.205 34.031 31.823 0.004 0.000 0.992 193 V HN 0.419 nan 8.190 nan 0.000 0.426 194 V N 7.832 127.756 119.914 0.017 0.000 2.304 194 V HA 0.316 4.436 4.120 0.000 0.000 0.269 194 V C -2.280 173.738 176.094 -0.127 0.000 1.036 194 V CA -1.782 60.544 62.300 0.042 0.000 0.840 194 V CB 1.033 33.007 31.823 0.251 0.000 1.036 194 V HN 0.696 nan 8.190 nan 0.000 0.466 195 P HA 0.173 nan 4.420 nan 0.000 0.274 195 P C 0.865 178.054 177.300 -0.186 0.000 1.237 195 P CA -0.029 62.976 63.100 -0.158 0.000 0.793 195 P CB 0.827 32.468 31.700 -0.099 0.000 0.977 196 S N -0.063 115.453 115.700 -0.307 0.000 2.522 196 S HA -0.051 4.419 4.470 0.000 0.000 0.227 196 S C 0.733 174.741 174.600 -0.986 0.000 0.986 196 S CA 0.865 58.768 58.200 -0.496 0.000 0.929 196 S CB -0.576 62.331 63.200 -0.488 0.000 0.769 196 S HN 0.477 nan 8.310 nan 0.000 0.529 197 H N -1.601 117.303 119.070 -0.276 0.000 3.412 197 H HA 0.308 4.864 4.556 0.000 0.000 0.233 197 H C 0.399 175.573 175.328 -0.256 0.000 0.953 197 H CA -0.061 55.783 56.048 -0.340 0.000 1.049 197 H CB 0.035 29.718 29.762 -0.132 0.000 1.406 197 H HN 0.160 nan 8.280 nan 0.000 0.557 198 S N 1.385 117.090 115.700 0.008 0.000 2.669 198 S HA 0.128 4.598 4.470 0.000 0.000 0.270 198 S C 0.649 175.366 174.600 0.195 0.000 1.225 198 S CA -0.626 57.656 58.200 0.138 0.000 0.991 198 S CB 1.835 65.116 63.200 0.135 0.000 0.987 198 S HN 0.186 nan 8.310 nan 0.000 0.552 199 E N 0.326 120.674 120.200 0.246 0.000 2.455 199 E HA 0.068 4.418 4.350 0.000 0.000 0.259 199 E C -0.318 176.384 176.600 0.170 0.000 1.245 199 E CA -0.053 56.480 56.400 0.222 0.000 1.013 199 E CB 0.340 30.145 29.700 0.175 0.000 0.978 199 E HN 0.231 nan 8.360 nan 0.000 0.479 200 V N 0.363 120.351 119.914 0.123 0.000 2.881 200 V HA 0.391 4.511 4.120 0.000 0.000 0.303 200 V C 0.766 176.904 176.094 0.073 0.000 1.070 200 V CA 0.438 62.788 62.300 0.083 0.000 1.074 200 V CB 1.351 33.206 31.823 0.052 0.000 1.012 200 V HN 0.802 nan 8.190 nan 0.000 0.482 201 G N 2.006 110.838 108.800 0.052 0.000 3.086 201 G HA2 0.610 4.570 3.960 0.000 0.000 0.282 201 G HA3 0.610 4.570 3.960 0.000 0.000 0.282 201 G C -1.287 173.636 174.900 0.039 0.000 1.343 201 G CA -0.491 44.640 45.100 0.051 0.000 0.895 201 G HN 0.669 nan 8.290 nan 0.000 0.557 202 D N -1.138 119.284 120.400 0.036 0.000 2.588 202 D HA 0.468 5.108 4.640 0.000 0.000 0.268 202 D C 1.679 177.994 176.300 0.024 0.000 1.176 202 D CA 0.100 54.120 54.000 0.033 0.000 1.080 202 D CB 1.185 42.005 40.800 0.033 0.000 1.186 202 D HN 0.515 nan 8.370 nan 0.000 0.619 203 A N 0.426 123.261 122.820 0.025 0.000 1.940 203 A HA -0.293 4.028 4.320 0.000 0.000 0.221 203 A C 2.230 179.816 177.584 0.004 0.000 1.190 203 A CA 3.652 55.697 52.037 0.013 0.000 0.647 203 A CB -1.419 17.588 19.000 0.012 0.000 0.821 203 A HN 0.702 nan 8.150 nan 0.000 0.457 204 S N 0.406 116.111 115.700 0.007 0.000 2.389 204 S HA -0.264 4.206 4.470 0.000 0.000 0.231 204 S C 1.818 176.412 174.600 -0.010 0.000 1.052 204 S CA 1.756 59.957 58.200 0.003 0.000 1.053 204 S CB -1.117 62.091 63.200 0.014 0.000 0.886 204 S HN 0.519 nan 8.310 nan 0.000 0.456 205 L N 0.899 122.113 121.223 -0.015 0.000 2.103 205 L HA -0.182 4.158 4.340 0.000 0.000 0.215 205 L C 2.670 179.513 176.870 -0.044 0.000 1.080 205 L CA 1.622 56.432 54.840 -0.050 0.000 0.764 205 L CB -0.868 41.158 42.059 -0.054 0.000 0.890 205 L HN 0.383 nan 8.230 nan 0.000 0.435 206 L N -0.338 120.879 121.223 -0.011 0.000 2.046 206 L HA -0.242 4.099 4.340 0.000 0.000 0.208 206 L C 2.695 179.564 176.870 -0.003 0.000 1.077 206 L CA 1.449 56.299 54.840 0.016 0.000 0.747 206 L CB -0.538 41.530 42.059 0.016 0.000 0.896 206 L HN 0.294 nan 8.230 nan 0.000 0.432 207 K N 0.991 121.379 120.400 -0.019 0.000 1.984 207 K HA -0.153 4.167 4.320 0.000 0.000 0.209 207 K C 2.194 178.761 176.600 -0.053 0.000 1.046 207 K CA 1.192 57.462 56.287 -0.028 0.000 0.934 207 K CB -0.175 32.312 32.500 -0.022 0.000 0.717 207 K HN 0.129 nan 8.250 nan 0.000 0.438 208 L N 0.868 122.056 121.223 -0.058 0.000 2.051 208 L HA -0.254 4.086 4.340 0.000 0.000 0.214 208 L C 2.512 179.294 176.870 -0.147 0.000 1.076 208 L CA 1.838 56.628 54.840 -0.083 0.000 0.758 208 L CB -0.934 41.079 42.059 -0.078 0.000 0.890 208 L HN 0.328 nan 8.230 nan 0.000 0.433 209 T N 0.006 114.464 114.554 -0.159 0.000 2.746 209 T HA -0.164 4.186 4.350 0.000 0.000 0.267 209 T C 1.808 176.342 174.700 -0.277 0.000 1.039 209 T CA 1.403 63.355 62.100 -0.248 0.000 1.142 209 T CB -0.226 68.544 68.868 -0.163 0.000 0.866 209 T HN 0.150 nan 8.240 nan 0.000 0.444 210 L N 1.534 122.672 121.223 -0.142 0.000 1.989 210 L HA -0.075 4.265 4.340 0.000 0.000 0.211 210 L C 2.261 179.040 176.870 -0.151 0.000 1.071 210 L CA 1.871 56.642 54.840 -0.114 0.000 0.749 210 L CB -0.874 41.162 42.059 -0.039 0.000 0.890 210 L HN 0.273 nan 8.230 nan 0.000 0.431 211 E N -0.900 119.226 120.200 -0.123 0.000 2.033 211 E HA -0.341 4.009 4.350 0.000 0.000 0.199 211 E C 2.214 178.718 176.600 -0.160 0.000 1.011 211 E CA 1.679 58.011 56.400 -0.113 0.000 0.815 211 E CB -0.257 29.394 29.700 -0.082 0.000 0.755 211 E HN 0.485 nan 8.360 nan 0.000 0.451 212 Q N 0.388 120.063 119.800 -0.207 0.000 2.096 212 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 212 Q C 1.918 177.699 176.000 -0.364 0.000 0.982 212 Q CA 1.846 57.493 55.803 -0.259 0.000 0.850 212 Q CB -0.385 28.174 28.738 -0.298 0.000 0.901 212 Q HN 0.325 nan 8.270 nan 0.000 0.422 213 A N -0.342 122.180 122.820 -0.495 0.000 1.851 213 A HA -0.189 4.131 4.320 0.000 0.000 0.216 213 A C 2.221 179.636 177.584 -0.281 0.000 1.195 213 A CA 2.290 53.959 52.037 -0.613 0.000 0.622 213 A CB -1.446 17.145 19.000 -0.682 0.000 0.831 213 A HN 0.462 nan 8.150 nan 0.000 0.444 214 V N -0.707 119.100 119.914 -0.178 0.000 2.295 214 V HA -0.274 3.846 4.120 0.000 0.000 0.246 214 V C 2.239 178.280 176.094 -0.088 0.000 1.049 214 V CA 2.739 64.984 62.300 -0.091 0.000 1.024 214 V CB -1.017 30.768 31.823 -0.063 0.000 0.648 214 V HN 0.612 nan 8.190 nan 0.000 0.447 215 K N 1.170 121.506 120.400 -0.108 0.000 2.127 215 K HA -0.169 4.152 4.320 0.000 0.000 0.208 215 K C 2.130 178.679 176.600 -0.084 0.000 1.047 215 K CA 2.120 58.355 56.287 -0.087 0.000 0.927 215 K CB -0.952 31.491 32.500 -0.096 0.000 0.716 215 K HN 0.631 nan 8.250 nan 0.000 0.450 216 G N 1.552 110.280 108.800 -0.120 0.000 2.418 216 G HA2 -0.237 3.724 3.960 0.000 0.000 0.217 216 G HA3 -0.237 3.724 3.960 0.000 0.000 0.217 216 G C 1.397 176.275 174.900 -0.036 0.000 1.158 216 G CA 0.601 45.646 45.100 -0.091 0.000 0.771 216 G HN 0.278 nan 8.290 nan 0.000 0.545 217 L N 1.604 122.808 121.223 -0.030 0.000 2.017 217 L HA -0.024 4.316 4.340 0.000 0.000 0.208 217 L C 2.362 179.230 176.870 -0.004 0.000 1.073 217 L CA 1.891 56.732 54.840 0.002 0.000 0.745 217 L CB -1.120 40.944 42.059 0.010 0.000 0.894 217 L HN 0.150 nan 8.230 nan 0.000 0.432 218 N N -0.497 118.192 118.700 -0.017 0.000 2.132 218 N HA -0.169 4.571 4.740 0.000 0.000 0.191 218 N C 0.829 176.333 175.510 -0.011 0.000 1.015 218 N CA 1.056 54.097 53.050 -0.015 0.000 0.864 218 N CB -0.260 38.213 38.487 -0.023 0.000 1.006 218 N HN 0.425 nan 8.380 nan 0.000 0.430 219 E N 0.000 120.192 120.200 -0.013 0.000 2.725 219 E HA 0.000 4.350 4.350 0.000 0.000 0.291 219 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 219 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440