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 1qvz_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKKVLLALT SYNDVFYSDG XKTGVFVVEA LHPFNTFRKE GFEVDFVSET DATA SEQUENCE GKFGWDEHSL AKDFLNGQDE TDFKNKDSDF NKTLAKIKTP KEVNADDYQI DATA SEQUENCE FXASAGHGTL FDYPKAKDLQ DIASEIYANG GVVAAVXHGP AXFDGLTDKK DATA SEQUENCE TGRPLIEGKS ITGFTDVGET IXGVDSILKA KNLATVEDVA KKYGAKYLAP DATA SEQUENCE VGPWDDYSIT DGRLVTGVNP ASAHSTAVRS IDALKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.519 177.584 -0.109 0.000 1.274 2 A CA 0.000 51.989 52.037 -0.080 0.000 0.836 2 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 3 P HA 0.271 nan 4.420 nan 0.000 0.266 3 P C -0.716 176.492 177.300 -0.153 0.000 1.215 3 P CA 0.326 63.354 63.100 -0.121 0.000 0.763 3 P CB 0.479 32.126 31.700 -0.089 0.000 0.806 4 K N 3.412 123.666 120.400 -0.243 0.000 2.285 4 K HA 0.293 4.618 4.320 0.009 0.000 0.286 4 K C 0.363 176.901 176.600 -0.103 0.000 1.072 4 K CA -0.325 55.771 56.287 -0.319 0.000 0.913 4 K CB 1.107 33.044 32.500 -0.938 0.000 1.067 4 K HN 0.311 nan 8.250 nan 0.000 0.479 5 K N 1.855 122.278 120.400 0.040 0.000 2.259 5 K HA 0.515 4.840 4.320 0.009 0.000 0.252 5 K C -0.903 175.859 176.600 0.270 0.000 0.936 5 K CA -0.980 55.398 56.287 0.151 0.000 0.810 5 K CB 2.195 34.715 32.500 0.032 0.000 1.143 5 K HN 0.158 nan 8.250 nan 0.000 0.427 6 V N 3.119 123.118 119.914 0.142 0.000 2.604 6 V HA 0.317 4.442 4.120 0.009 0.000 0.305 6 V C -0.968 174.961 176.094 -0.275 0.000 1.043 6 V CA -1.015 61.178 62.300 -0.178 0.000 0.888 6 V CB 1.743 33.106 31.823 -0.767 0.000 0.995 6 V HN 0.538 nan 8.190 nan 0.000 0.429 7 L N 5.622 126.518 121.223 -0.546 0.000 2.265 7 L HA 0.565 4.911 4.340 0.009 0.000 0.289 7 L C -0.681 175.814 176.870 -0.624 0.000 1.033 7 L CA 0.069 54.431 54.840 -0.798 0.000 0.814 7 L CB 0.999 42.398 42.059 -1.099 0.000 1.203 7 L HN 0.661 nan 8.230 nan 0.000 0.423 8 L N 5.643 126.589 121.223 -0.461 0.000 2.277 8 L HA 0.687 5.033 4.340 0.009 0.000 0.284 8 L C 0.066 176.840 176.870 -0.159 0.000 1.028 8 L CA -0.435 54.232 54.840 -0.289 0.000 0.835 8 L CB 1.075 43.039 42.059 -0.160 0.000 1.215 8 L HN 0.846 nan 8.230 nan 0.000 0.425 9 A N 6.318 128.957 122.820 -0.301 0.000 2.354 9 A HA 0.658 4.983 4.320 0.009 0.000 0.269 9 A C -0.653 177.002 177.584 0.117 0.000 1.109 9 A CA -0.288 51.675 52.037 -0.123 0.000 0.800 9 A CB 0.440 19.283 19.000 -0.263 0.000 1.045 9 A HN 0.737 nan 8.150 nan 0.000 0.489 10 L N 0.994 122.306 121.223 0.148 0.000 2.341 10 L HA 0.481 4.826 4.340 0.009 0.000 0.267 10 L C 0.673 177.660 176.870 0.195 0.000 1.009 10 L CA -0.792 54.113 54.840 0.109 0.000 0.819 10 L CB 2.093 44.048 42.059 -0.172 0.000 1.323 10 L HN 0.758 nan 8.230 nan 0.000 0.425 11 T N -0.545 114.047 114.554 0.063 0.000 2.926 11 T HA 0.072 4.427 4.350 0.009 0.000 0.307 11 T C 1.027 175.776 174.700 0.081 0.000 1.059 11 T CA 0.134 62.226 62.100 -0.013 0.000 1.122 11 T CB 0.787 69.541 68.868 -0.190 0.000 0.972 11 T HN 0.803 nan 8.240 nan 0.000 0.545 12 S N 3.374 119.145 115.700 0.119 0.000 2.556 12 S HA 0.128 4.604 4.470 0.009 0.000 0.216 12 S C 0.192 174.822 174.600 0.050 0.000 0.970 12 S CA -0.542 57.715 58.200 0.094 0.000 0.912 12 S CB -0.318 62.946 63.200 0.106 0.000 0.790 12 S HN 0.744 nan 8.310 nan 0.000 0.504 13 Y N 3.278 123.534 120.300 -0.074 0.000 2.359 13 Y HA 0.478 5.033 4.550 0.008 0.000 0.334 13 Y C 0.045 175.826 175.900 -0.198 0.000 1.058 13 Y CA -0.538 57.467 58.100 -0.160 0.000 1.244 13 Y CB 0.491 38.826 38.460 -0.209 0.000 1.187 13 Y HN 0.337 nan 8.280 nan 0.000 0.510 14 N N 5.670 123.918 118.700 -0.753 0.000 2.701 14 N HA 0.155 4.900 4.740 0.009 0.000 0.258 14 N C -2.350 172.759 175.510 -0.669 0.000 1.262 14 N CA -0.271 52.459 53.050 -0.532 0.000 0.780 14 N CB 0.481 38.774 38.487 -0.323 0.000 1.380 14 N HN 0.728 nan 8.380 nan 0.000 0.548 15 D N 1.179 121.152 120.400 -0.712 0.000 2.639 15 D HA 0.177 4.822 4.640 0.009 0.000 0.271 15 D C -0.422 175.756 176.300 -0.202 0.000 1.254 15 D CA -0.290 53.418 54.000 -0.487 0.000 0.810 15 D CB 2.614 43.010 40.800 -0.675 0.000 1.351 15 D HN 0.063 nan 8.370 nan 0.000 0.427 16 V N 2.686 122.539 119.914 -0.101 0.000 2.681 16 V HA -0.030 4.096 4.120 0.009 0.000 0.306 16 V C 0.776 176.912 176.094 0.070 0.000 1.077 16 V CA 1.191 63.486 62.300 -0.008 0.000 1.224 16 V CB -0.070 31.747 31.823 -0.010 0.000 0.879 16 V HN 0.574 nan 8.190 nan 0.000 0.494 17 F N 4.586 124.442 119.950 -0.156 0.000 2.244 17 F HA 0.352 4.885 4.527 0.010 0.000 0.272 17 F C 0.621 176.257 175.800 -0.272 0.000 0.882 17 F CA -0.400 57.445 58.000 -0.258 0.000 1.101 17 F CB 0.153 38.870 39.000 -0.471 0.000 1.097 17 F HN 0.356 nan 8.300 nan 0.000 0.762 18 Y N 2.023 122.266 120.300 -0.095 0.000 2.379 18 Y HA 0.169 4.724 4.550 0.009 0.000 0.337 18 Y C 2.093 177.924 175.900 -0.115 0.000 1.238 18 Y CA 0.454 58.449 58.100 -0.175 0.000 1.405 18 Y CB 0.630 39.044 38.460 -0.076 0.000 1.310 18 Y HN 0.168 nan 8.280 nan 0.000 0.569 19 S N -0.720 115.026 115.700 0.078 0.000 2.493 19 S HA -0.205 4.270 4.470 0.009 0.000 0.243 19 S C 0.849 175.492 174.600 0.071 0.000 0.991 19 S CA 1.283 59.506 58.200 0.038 0.000 0.957 19 S CB -0.489 62.729 63.200 0.030 0.000 0.756 19 S HN 0.827 nan 8.310 nan 0.000 0.521 20 D N 0.596 121.075 120.400 0.131 0.000 2.328 20 D HA 0.380 5.025 4.640 0.009 0.000 0.221 20 D C 1.075 177.437 176.300 0.102 0.000 1.072 20 D CA 0.414 54.481 54.000 0.112 0.000 0.850 20 D CB -0.579 40.305 40.800 0.140 0.000 0.922 20 D HN 0.616 nan 8.370 nan 0.000 0.516 24 T N -0.561 113.960 114.554 -0.055 0.000 2.893 24 T HA 0.895 5.251 4.350 0.009 0.000 0.279 24 T C 0.122 174.786 174.700 -0.060 0.000 0.991 24 T CA 0.600 62.644 62.100 -0.094 0.000 0.950 24 T CB 1.424 70.005 68.868 -0.478 0.000 1.223 24 T HN 0.837 nan 8.240 nan 0.000 0.585 25 G N -0.182 108.611 108.800 -0.012 0.000 2.491 25 G HA2 0.244 4.209 3.960 0.009 0.000 0.183 25 G HA3 0.244 4.209 3.960 0.009 0.000 0.183 25 G C -1.197 173.757 174.900 0.090 0.000 1.221 25 G CA -0.134 44.976 45.100 0.017 0.000 0.996 25 G HN 0.816 nan 8.290 nan 0.000 0.474 26 V N 1.380 121.390 119.914 0.160 0.000 2.508 26 V HA 0.377 4.503 4.120 0.009 0.000 0.281 26 V C 0.048 176.364 176.094 0.371 0.000 1.041 26 V CA 0.046 62.496 62.300 0.249 0.000 1.016 26 V CB 0.868 32.828 31.823 0.229 0.000 0.984 26 V HN 0.523 nan 8.190 nan 0.000 0.478 27 F N 5.213 125.269 119.950 0.176 0.000 2.466 27 F HA 0.212 4.744 4.527 0.008 0.000 0.363 27 F C 1.339 177.218 175.800 0.132 0.000 1.109 27 F CA 0.097 58.160 58.000 0.105 0.000 1.161 27 F CB 0.925 39.932 39.000 0.012 0.000 1.117 27 F HN 0.387 nan 8.300 nan 0.000 0.539 28 V N 5.695 125.602 119.914 -0.012 0.000 2.236 28 V HA -0.406 3.720 4.120 0.009 0.000 0.255 28 V C 2.221 178.313 176.094 -0.003 0.000 1.068 28 V CA 2.628 64.874 62.300 -0.089 0.000 1.044 28 V CB -1.183 30.326 31.823 -0.523 0.000 0.653 28 V HN 0.790 nan 8.190 nan 0.000 0.448 29 V N -1.662 118.226 119.914 -0.044 0.000 2.913 29 V HA -0.164 3.961 4.120 0.009 0.000 0.260 29 V C 2.014 178.039 176.094 -0.116 0.000 1.098 29 V CA 1.925 64.048 62.300 -0.294 0.000 1.121 29 V CB -0.966 30.511 31.823 -0.576 0.000 0.714 29 V HN 0.658 nan 8.190 nan 0.000 0.487 30 E N 0.911 121.197 120.200 0.144 0.000 2.347 30 E HA 0.076 4.432 4.350 0.009 0.000 0.196 30 E C 2.154 178.893 176.600 0.232 0.000 1.008 30 E CA 1.039 57.541 56.400 0.170 0.000 0.852 30 E CB -0.007 29.808 29.700 0.190 0.000 0.783 30 E HN 0.775 nan 8.360 nan 0.000 0.505 31 A N 0.590 123.581 122.820 0.286 0.000 1.963 31 A HA 0.032 4.357 4.320 0.009 0.000 0.207 31 A C 1.945 179.818 177.584 0.482 0.000 1.243 31 A CA 0.012 52.313 52.037 0.441 0.000 0.728 31 A CB -0.152 19.137 19.000 0.481 0.000 0.895 31 A HN 0.170 nan 8.150 nan 0.000 0.467 32 L N -0.023 121.307 121.223 0.180 0.000 2.044 32 L HA -0.063 4.282 4.340 0.009 0.000 0.205 32 L C 2.181 179.164 176.870 0.189 0.000 1.075 32 L CA 2.270 57.035 54.840 -0.125 0.000 0.747 32 L CB -1.055 40.669 42.059 -0.560 0.000 0.903 32 L HN 0.574 nan 8.230 nan 0.000 0.435 33 H N -0.801 118.318 119.070 0.082 0.000 2.321 33 H HA -0.095 4.466 4.556 0.009 0.000 0.300 33 H C -0.585 174.780 175.328 0.061 0.000 1.087 33 H CA 1.315 57.409 56.048 0.076 0.000 1.319 33 H CB -1.081 28.731 29.762 0.084 0.000 1.379 33 H HN 0.356 nan 8.280 nan 0.000 0.501 34 P HA -0.184 nan 4.420 nan 0.000 0.217 34 P C 1.275 178.590 177.300 0.024 0.000 1.150 34 P CA 1.090 64.152 63.100 -0.064 0.000 0.832 34 P CB -0.167 31.605 31.700 0.119 0.000 0.787 35 F N 0.850 120.926 119.950 0.210 0.000 2.095 35 F HA -0.247 4.284 4.527 0.007 0.000 0.298 35 F C 1.836 177.755 175.800 0.199 0.000 1.104 35 F CA 1.654 59.836 58.000 0.303 0.000 1.232 35 F CB -0.710 38.583 39.000 0.488 0.000 0.987 35 F HN -0.164 nan 8.300 nan 0.000 0.475 36 N N -0.012 118.804 118.700 0.193 0.000 2.120 36 N HA -0.151 4.594 4.740 0.009 0.000 0.188 36 N C 1.820 177.297 175.510 -0.056 0.000 1.024 36 N CA 2.079 55.155 53.050 0.045 0.000 0.852 36 N CB -1.041 37.513 38.487 0.112 0.000 1.003 36 N HN 0.329 nan 8.380 nan 0.000 0.424 37 T N 1.057 115.555 114.554 -0.094 0.000 2.708 37 T HA -0.059 4.296 4.350 0.009 0.000 0.266 37 T C 1.661 176.235 174.700 -0.210 0.000 1.037 37 T CA 0.950 62.945 62.100 -0.175 0.000 1.146 37 T CB -0.350 68.326 68.868 -0.321 0.000 0.865 37 T HN 0.085 nan 8.240 nan 0.000 0.435 38 F N 1.642 121.505 119.950 -0.144 0.000 2.113 38 F HA 0.015 4.548 4.527 0.011 0.000 0.297 38 F C 2.571 178.337 175.800 -0.056 0.000 1.103 38 F CA 0.652 58.519 58.000 -0.223 0.000 1.248 38 F CB -0.560 38.288 39.000 -0.253 0.000 0.999 38 F HN -0.079 nan 8.300 nan 0.000 0.475 39 R N 0.723 121.219 120.500 -0.008 0.000 2.091 39 R HA -0.172 4.173 4.340 0.009 0.000 0.238 39 R C 2.174 178.491 176.300 0.029 0.000 1.136 39 R CA 1.224 57.281 56.100 -0.072 0.000 0.959 39 R CB -0.950 29.145 30.300 -0.342 0.000 0.856 39 R HN 0.327 nan 8.270 nan 0.000 0.437 40 K N 1.100 121.513 120.400 0.021 0.000 2.103 40 K HA -0.138 4.187 4.320 0.009 0.000 0.207 40 K C 0.901 177.559 176.600 0.097 0.000 1.048 40 K CA 1.340 57.654 56.287 0.045 0.000 0.930 40 K CB 0.178 32.694 32.500 0.026 0.000 0.716 40 K HN 0.007 nan 8.250 nan 0.000 0.444 41 E N -0.517 119.791 120.200 0.179 0.000 2.445 41 E HA 0.045 4.401 4.350 0.009 0.000 0.189 41 E C 0.777 177.547 176.600 0.284 0.000 1.069 41 E CA 0.680 57.243 56.400 0.271 0.000 0.871 41 E CB 0.604 30.543 29.700 0.399 0.000 0.991 41 E HN 0.600 nan 8.360 nan 0.000 0.481 42 G N 1.046 109.962 108.800 0.195 0.000 2.141 42 G HA2 -0.278 3.687 3.960 0.009 0.000 0.242 42 G HA3 -0.278 3.687 3.960 0.009 0.000 0.242 42 G C -0.031 174.881 174.900 0.019 0.000 0.982 42 G CA -0.193 44.946 45.100 0.066 0.000 0.662 42 G HN 0.182 nan 8.290 nan 0.000 0.527 43 F N 1.353 121.312 119.950 0.015 0.000 2.375 43 F HA 0.542 5.074 4.527 0.008 0.000 0.333 43 F C 1.035 176.816 175.800 -0.031 0.000 1.104 43 F CA -0.578 57.420 58.000 -0.004 0.000 1.149 43 F CB 0.801 39.807 39.000 0.010 0.000 1.190 43 F HN 0.074 nan 8.300 nan 0.000 0.533 44 E N 1.117 121.394 120.200 0.129 0.000 2.231 44 E HA 0.543 4.898 4.350 0.009 0.000 0.277 44 E C -1.228 175.418 176.600 0.076 0.000 0.999 44 E CA -0.733 55.713 56.400 0.078 0.000 0.827 44 E CB 2.249 31.979 29.700 0.049 0.000 1.101 44 E HN 0.231 nan 8.360 nan 0.000 0.393 45 V N 2.945 122.888 119.914 0.048 0.000 2.540 45 V HA 0.261 4.386 4.120 0.009 0.000 0.302 45 V C -0.751 175.307 176.094 -0.060 0.000 1.035 45 V CA -0.880 61.400 62.300 -0.034 0.000 0.873 45 V CB 1.976 33.773 31.823 -0.043 0.000 0.992 45 V HN 0.620 nan 8.190 nan 0.000 0.428 46 D N 3.232 123.558 120.400 -0.124 0.000 2.375 46 D HA 0.549 5.194 4.640 0.009 0.000 0.247 46 D C -0.719 175.425 176.300 -0.260 0.000 1.061 46 D CA -0.133 53.818 54.000 -0.083 0.000 0.834 46 D CB 2.107 42.971 40.800 0.106 0.000 1.247 46 D HN 0.210 nan 8.370 nan 0.000 0.489 47 F N 0.718 120.666 119.950 -0.003 0.000 2.378 47 F HA 0.564 5.095 4.527 0.006 0.000 0.325 47 F C 0.562 176.313 175.800 -0.083 0.000 1.097 47 F CA -0.682 57.272 58.000 -0.077 0.000 1.079 47 F CB 1.421 40.341 39.000 -0.133 0.000 1.240 47 F HN -0.048 nan 8.300 nan 0.000 0.519 48 V N 1.170 121.154 119.914 0.118 0.000 3.077 48 V HA 0.729 4.854 4.120 0.009 0.000 0.299 48 V C -1.385 174.744 176.094 0.058 0.000 1.276 48 V CA -0.295 62.039 62.300 0.058 0.000 0.993 48 V CB 2.277 34.105 31.823 0.008 0.000 1.076 48 V HN 0.968 nan 8.190 nan 0.000 0.434 49 S N 3.389 119.134 115.700 0.075 0.000 2.607 49 S HA 0.571 5.046 4.470 0.009 0.000 0.273 49 S C 0.321 174.983 174.600 0.103 0.000 1.148 49 S CA -0.511 57.752 58.200 0.104 0.000 0.833 49 S CB 1.944 65.206 63.200 0.102 0.000 1.130 49 S HN 0.706 nan 8.310 nan 0.000 0.470 50 E N 1.266 121.541 120.200 0.125 0.000 2.130 50 E HA -0.128 4.228 4.350 0.009 0.000 0.196 50 E C 1.825 178.471 176.600 0.076 0.000 0.998 50 E CA 2.280 58.742 56.400 0.104 0.000 0.806 50 E CB -0.474 29.300 29.700 0.124 0.000 0.738 50 E HN 0.905 nan 8.360 nan 0.000 0.459 51 T N -4.530 110.065 114.554 0.069 0.000 3.040 51 T HA 0.348 4.703 4.350 0.009 0.000 0.250 51 T C 1.428 176.150 174.700 0.038 0.000 1.058 51 T CA 0.766 62.893 62.100 0.044 0.000 0.988 51 T CB 0.797 69.680 68.868 0.026 0.000 0.993 51 T HN 0.223 nan 8.240 nan 0.000 0.519 52 G N 1.289 110.123 108.800 0.056 0.000 2.176 52 G HA2 -0.209 3.756 3.960 0.009 0.000 0.253 52 G HA3 -0.209 3.756 3.960 0.009 0.000 0.253 52 G C -0.097 174.839 174.900 0.060 0.000 0.979 52 G CA 0.274 45.408 45.100 0.056 0.000 0.641 52 G HN 0.700 nan 8.290 nan 0.000 0.530 53 K N -0.762 119.669 120.400 0.052 0.000 2.400 53 K HA 0.827 5.152 4.320 0.009 0.000 0.246 53 K C -0.514 176.128 176.600 0.070 0.000 0.995 53 K CA -0.691 55.597 56.287 0.002 0.000 0.840 53 K CB 2.168 34.612 32.500 -0.094 0.000 1.293 53 K HN 0.610 nan 8.250 nan 0.000 0.445 54 F N -2.404 117.397 119.950 -0.248 0.000 2.773 54 F HA 0.725 5.255 4.527 0.006 0.000 0.314 54 F C -1.081 174.471 175.800 -0.413 0.000 1.160 54 F CA -0.978 56.837 58.000 -0.309 0.000 0.920 54 F CB 1.133 39.917 39.000 -0.360 0.000 1.323 54 F HN 0.547 nan 8.300 nan 0.000 0.457 55 G N -0.450 108.110 108.800 -0.399 0.000 2.660 55 G HA2 0.506 4.471 3.960 0.009 0.000 0.294 55 G HA3 0.506 4.471 3.960 0.009 0.000 0.294 55 G C -2.499 172.265 174.900 -0.227 0.000 1.369 55 G CA -1.018 43.785 45.100 -0.494 0.000 0.912 55 G HN 0.776 nan 8.290 nan 0.000 0.479 56 W N 0.656 121.986 121.300 0.050 0.000 2.261 56 W HA 0.331 4.997 4.660 0.010 0.000 0.323 56 W C 0.558 177.078 176.519 0.002 0.000 1.243 56 W CA -0.639 56.758 57.345 0.087 0.000 1.210 56 W CB 1.035 30.570 29.460 0.126 0.000 1.149 56 W HN 0.375 nan 8.180 nan 0.000 0.562 57 D N 3.026 123.574 120.400 0.247 0.000 2.401 57 D HA -0.072 4.573 4.640 0.009 0.000 0.254 57 D C 0.734 177.074 176.300 0.067 0.000 1.192 57 D CA 0.451 54.518 54.000 0.112 0.000 0.885 57 D CB 0.929 41.773 40.800 0.073 0.000 1.147 57 D HN 0.596 nan 8.370 nan 0.000 0.478 58 E N 2.592 122.850 120.200 0.096 0.000 2.204 58 E HA -0.184 4.171 4.350 0.009 0.000 0.195 58 E C 1.373 178.030 176.600 0.095 0.000 0.990 58 E CA 0.819 57.272 56.400 0.087 0.000 0.821 58 E CB 0.018 29.783 29.700 0.108 0.000 0.750 58 E HN 0.694 nan 8.360 nan 0.000 0.477 59 H N -0.031 118.997 119.070 -0.070 0.000 2.462 59 H HA -0.029 4.532 4.556 0.009 0.000 0.292 59 H C 2.393 177.595 175.328 -0.210 0.000 1.049 59 H CA 0.918 56.879 56.048 -0.144 0.000 1.334 59 H CB 0.233 29.838 29.762 -0.261 0.000 1.404 59 H HN 0.137 nan 8.280 nan 0.000 0.544 60 S N 0.624 116.074 115.700 -0.416 0.000 2.555 60 S HA -0.018 4.458 4.470 0.009 0.000 0.230 60 S C 1.756 176.088 174.600 -0.446 0.000 0.978 60 S CA 0.290 57.931 58.200 -0.933 0.000 0.934 60 S CB -0.293 61.821 63.200 -1.809 0.000 0.766 60 S HN 0.331 nan 8.310 nan 0.000 0.533 61 L N 0.968 122.026 121.223 -0.275 0.000 2.446 61 L HA 0.324 4.669 4.340 0.009 0.000 0.219 61 L C 1.588 178.342 176.870 -0.194 0.000 1.116 61 L CA 0.077 54.734 54.840 -0.306 0.000 0.844 61 L CB -0.682 41.250 42.059 -0.212 0.000 0.970 61 L HN 0.368 nan 8.230 nan 0.000 0.457 62 A N 0.251 123.030 122.820 -0.069 0.000 2.466 62 A HA -0.036 4.289 4.320 0.009 0.000 0.238 62 A C 1.349 178.876 177.584 -0.095 0.000 1.074 62 A CA -0.061 51.941 52.037 -0.058 0.000 0.774 62 A CB 0.364 19.352 19.000 -0.019 0.000 1.015 62 A HN 0.111 nan 8.150 nan 0.000 0.498 63 K N 0.519 120.848 120.400 -0.119 0.000 2.113 63 K HA -0.176 4.149 4.320 0.009 0.000 0.208 63 K C 1.026 177.530 176.600 -0.160 0.000 1.047 63 K CA 2.361 58.573 56.287 -0.126 0.000 0.928 63 K CB -0.178 32.257 32.500 -0.108 0.000 0.716 63 K HN 0.758 nan 8.250 nan 0.000 0.446 64 D N -1.103 119.142 120.400 -0.258 0.000 2.218 64 D HA -0.121 4.524 4.640 0.009 0.000 0.204 64 D C 0.977 177.002 176.300 -0.458 0.000 0.976 64 D CA 1.016 54.763 54.000 -0.422 0.000 0.853 64 D CB 0.015 40.417 40.800 -0.664 0.000 0.939 64 D HN 0.254 nan 8.370 nan 0.000 0.481 65 F N -0.883 119.033 119.950 -0.057 0.000 2.717 65 F HA 0.280 4.813 4.527 0.009 0.000 0.297 65 F C 0.453 176.193 175.800 -0.100 0.000 1.113 65 F CA -0.398 57.591 58.000 -0.019 0.000 1.319 65 F CB 0.586 39.589 39.000 0.005 0.000 1.097 65 F HN -0.193 nan 8.300 nan 0.000 0.595 66 L N 1.942 123.153 121.223 -0.020 0.000 2.457 66 L HA 0.451 4.796 4.340 0.009 0.000 0.266 66 L C -0.908 175.890 176.870 -0.119 0.000 0.979 66 L CA -0.457 54.297 54.840 -0.143 0.000 0.857 66 L CB 0.421 42.271 42.059 -0.349 0.000 1.213 66 L HN 0.229 nan 8.230 nan 0.000 0.418 67 N N 2.663 121.323 118.700 -0.067 0.000 3.106 67 N HA 0.847 5.592 4.740 0.009 0.000 0.253 67 N C 0.226 175.723 175.510 -0.020 0.000 1.506 67 N CA -0.300 52.720 53.050 -0.049 0.000 0.876 67 N CB 0.491 38.948 38.487 -0.049 0.000 1.452 67 N HN 0.735 nan 8.380 nan 0.000 0.542 68 G N 0.246 109.037 108.800 -0.016 0.000 2.594 68 G HA2 -0.441 3.524 3.960 0.009 0.000 0.297 68 G HA3 -0.441 3.524 3.960 0.009 0.000 0.297 68 G C 0.714 175.619 174.900 0.008 0.000 1.273 68 G CA 1.270 46.368 45.100 -0.004 0.000 0.974 68 G HN 0.953 nan 8.290 nan 0.000 0.552 69 Q N -0.313 119.495 119.800 0.012 0.000 2.135 69 Q HA -0.075 4.270 4.340 0.009 0.000 0.204 69 Q C 2.180 178.201 176.000 0.035 0.000 0.981 69 Q CA 2.779 58.596 55.803 0.025 0.000 0.856 69 Q CB -0.423 28.326 28.738 0.019 0.000 0.902 69 Q HN 0.636 nan 8.270 nan 0.000 0.425 70 D N -0.085 120.333 120.400 0.029 0.000 2.104 70 D HA -0.201 4.444 4.640 0.009 0.000 0.194 70 D C 1.613 177.923 176.300 0.017 0.000 0.994 70 D CA 1.506 55.515 54.000 0.015 0.000 0.830 70 D CB -0.260 40.554 40.800 0.024 0.000 0.959 70 D HN 0.575 nan 8.370 nan 0.000 0.452 71 E N 0.151 120.351 120.200 0.000 0.000 2.077 71 E HA -0.149 4.207 4.350 0.009 0.000 0.193 71 E C 1.729 178.392 176.600 0.105 0.000 0.989 71 E CA 1.318 57.725 56.400 0.011 0.000 0.800 71 E CB 0.117 29.798 29.700 -0.032 0.000 0.746 71 E HN 0.077 nan 8.360 nan 0.000 0.452 72 T N 1.223 115.823 114.554 0.076 0.000 2.708 72 T HA -0.144 4.211 4.350 0.009 0.000 0.266 72 T C 1.207 175.976 174.700 0.115 0.000 1.037 72 T CA 1.497 63.648 62.100 0.084 0.000 1.146 72 T CB -0.338 68.565 68.868 0.060 0.000 0.865 72 T HN 0.238 nan 8.240 nan 0.000 0.435 73 D N 0.416 120.888 120.400 0.121 0.000 2.144 73 D HA -0.037 4.608 4.640 0.009 0.000 0.199 73 D C 1.703 178.135 176.300 0.221 0.000 0.984 73 D CA 0.649 54.742 54.000 0.154 0.000 0.834 73 D CB -0.471 40.404 40.800 0.123 0.000 0.955 73 D HN 0.363 nan 8.370 nan 0.000 0.465 74 F N 1.756 121.740 119.950 0.056 0.000 2.171 74 F HA -0.138 4.395 4.527 0.010 0.000 0.300 74 F C 1.969 177.808 175.800 0.065 0.000 1.090 74 F CA 1.371 59.415 58.000 0.074 0.000 1.293 74 F CB 0.181 39.132 39.000 -0.082 0.000 1.013 74 F HN -0.183 nan 8.300 nan 0.000 0.486 75 K N -0.167 120.352 120.400 0.199 0.000 2.305 75 K HA -0.096 4.229 4.320 0.009 0.000 0.199 75 K C 0.499 177.117 176.600 0.030 0.000 1.047 75 K CA 0.379 56.724 56.287 0.095 0.000 0.976 75 K CB -0.408 32.176 32.500 0.141 0.000 0.765 75 K HN 0.264 nan 8.250 nan 0.000 0.474 76 N N 2.342 121.075 118.700 0.055 0.000 2.402 76 N HA -0.035 4.710 4.740 0.009 0.000 0.259 76 N C 0.920 176.446 175.510 0.027 0.000 1.167 76 N CA -0.201 52.877 53.050 0.048 0.000 0.949 76 N CB 0.561 39.092 38.487 0.074 0.000 1.212 76 N HN 0.143 nan 8.380 nan 0.000 0.493 77 K N 2.643 123.045 120.400 0.003 0.000 2.280 77 K HA -0.124 4.201 4.320 0.009 0.000 0.202 77 K C -0.090 176.517 176.600 0.012 0.000 1.047 77 K CA 1.177 57.456 56.287 -0.013 0.000 0.942 77 K CB 0.261 32.750 32.500 -0.018 0.000 0.739 77 K HN 0.468 nan 8.250 nan 0.000 0.457 78 D N 1.842 122.262 120.400 0.034 0.000 2.328 78 D HA -0.008 4.638 4.640 0.009 0.000 0.221 78 D C 0.060 176.409 176.300 0.081 0.000 1.072 78 D CA 0.236 54.266 54.000 0.050 0.000 0.850 78 D CB 0.484 41.312 40.800 0.046 0.000 0.922 78 D HN 0.361 nan 8.370 nan 0.000 0.516 79 S N 0.453 116.213 115.700 0.099 0.000 2.585 79 S HA -0.010 4.465 4.470 0.009 0.000 0.273 79 S C 1.103 175.818 174.600 0.191 0.000 1.339 79 S CA -0.593 57.701 58.200 0.156 0.000 1.028 79 S CB 2.288 65.604 63.200 0.193 0.000 0.906 79 S HN -0.145 nan 8.310 nan 0.000 0.528 80 D N 0.842 121.402 120.400 0.267 0.000 2.158 80 D HA -0.184 4.461 4.640 0.009 0.000 0.197 80 D C 1.350 177.867 176.300 0.361 0.000 0.995 80 D CA 1.241 55.454 54.000 0.355 0.000 0.846 80 D CB -0.339 40.740 40.800 0.465 0.000 0.941 80 D HN 0.596 nan 8.370 nan 0.000 0.456 81 F N 1.483 121.477 119.950 0.074 0.000 2.046 81 F HA -0.179 4.354 4.527 0.011 0.000 0.297 81 F C 2.098 177.784 175.800 -0.190 0.000 1.123 81 F CA 1.586 59.346 58.000 -0.400 0.000 1.199 81 F CB -0.693 38.168 39.000 -0.232 0.000 0.972 81 F HN -0.040 nan 8.300 nan 0.000 0.474 82 N N 0.621 119.233 118.700 -0.146 0.000 2.188 82 N HA -0.148 4.597 4.740 0.009 0.000 0.184 82 N C 1.810 177.242 175.510 -0.130 0.000 1.018 82 N CA 1.268 54.177 53.050 -0.236 0.000 0.858 82 N CB -0.318 38.108 38.487 -0.102 0.000 0.989 82 N HN 0.422 nan 8.380 nan 0.000 0.426 83 K N 0.054 120.444 120.400 -0.016 0.000 2.097 83 K HA -0.009 4.316 4.320 0.009 0.000 0.205 83 K C 1.824 178.456 176.600 0.053 0.000 1.050 83 K CA 1.172 57.477 56.287 0.031 0.000 0.938 83 K CB -0.041 32.507 32.500 0.080 0.000 0.718 83 K HN 0.160 nan 8.250 nan 0.000 0.442 84 T N 1.783 116.389 114.554 0.087 0.000 2.857 84 T HA -0.011 4.345 4.350 0.009 0.000 0.266 84 T C 1.847 176.661 174.700 0.191 0.000 1.048 84 T CA 0.689 62.908 62.100 0.197 0.000 1.139 84 T CB -0.068 69.018 68.868 0.364 0.000 0.874 84 T HN 0.089 nan 8.240 nan 0.000 0.455 85 L N 0.942 122.117 121.223 -0.080 0.000 2.083 85 L HA -0.077 4.268 4.340 0.009 0.000 0.209 85 L C 2.984 179.810 176.870 -0.074 0.000 1.083 85 L CA 1.061 55.718 54.840 -0.305 0.000 0.752 85 L CB -0.610 41.077 42.059 -0.620 0.000 0.899 85 L HN 0.256 nan 8.230 nan 0.000 0.433 86 A N -0.162 122.632 122.820 -0.044 0.000 2.019 86 A HA -0.172 4.153 4.320 0.009 0.000 0.219 86 A C 2.008 179.608 177.584 0.027 0.000 1.164 86 A CA 1.328 53.358 52.037 -0.012 0.000 0.644 86 A CB -0.238 18.752 19.000 -0.017 0.000 0.805 86 A HN 0.352 nan 8.150 nan 0.000 0.449 87 K N -0.387 120.051 120.400 0.062 0.000 2.446 87 K HA 0.294 4.619 4.320 0.009 0.000 0.203 87 K C 0.207 176.870 176.600 0.104 0.000 1.027 87 K CA -0.371 55.964 56.287 0.080 0.000 1.166 87 K CB -0.069 32.487 32.500 0.094 0.000 0.869 87 K HN 0.606 nan 8.250 nan 0.000 0.504 88 I N 2.497 123.132 120.570 0.110 0.000 2.919 88 I HA -0.185 3.990 4.170 0.009 0.000 0.303 88 I C -0.154 176.020 176.117 0.096 0.000 1.221 88 I CA 0.759 62.134 61.300 0.125 0.000 1.444 88 I CB 0.413 38.464 38.000 0.085 0.000 1.331 88 I HN 0.139 nan 8.210 nan 0.000 0.572 89 K N 5.094 125.553 120.400 0.098 0.000 2.177 89 K HA 0.474 4.799 4.320 0.009 0.000 0.238 89 K C -0.242 176.401 176.600 0.070 0.000 1.015 89 K CA -0.657 55.678 56.287 0.080 0.000 0.922 89 K CB 1.255 33.807 32.500 0.088 0.000 1.127 89 K HN 0.685 nan 8.250 nan 0.000 0.469 90 T N -2.561 112.031 114.554 0.064 0.000 2.945 90 T HA 0.251 4.606 4.350 0.009 0.000 0.286 90 T C -2.213 172.525 174.700 0.064 0.000 1.025 90 T CA -2.199 59.937 62.100 0.059 0.000 1.039 90 T CB 1.626 70.523 68.868 0.048 0.000 1.068 90 T HN 0.143 nan 8.240 nan 0.000 0.497 91 P HA -0.114 nan 4.420 nan 0.000 0.216 91 P C 1.354 178.692 177.300 0.064 0.000 1.154 91 P CA 1.307 64.447 63.100 0.066 0.000 0.865 91 P CB 0.059 31.794 31.700 0.059 0.000 0.789 92 K N -0.288 120.144 120.400 0.053 0.000 2.152 92 K HA -0.163 4.162 4.320 0.009 0.000 0.206 92 K C 1.654 178.287 176.600 0.054 0.000 1.048 92 K CA 1.251 57.566 56.287 0.047 0.000 0.933 92 K CB -0.323 32.200 32.500 0.038 0.000 0.721 92 K HN 0.336 nan 8.250 nan 0.000 0.447 93 E N 0.609 120.845 120.200 0.061 0.000 2.502 93 E HA 0.005 4.361 4.350 0.009 0.000 0.194 93 E C -0.443 176.212 176.600 0.092 0.000 1.062 93 E CA -0.080 56.360 56.400 0.067 0.000 0.867 93 E CB 0.466 30.204 29.700 0.063 0.000 0.888 93 E HN -0.039 nan 8.360 nan 0.000 0.510 94 V N 1.643 121.622 119.914 0.108 0.000 2.472 94 V HA 0.123 4.248 4.120 0.009 0.000 0.290 94 V C -0.072 176.119 176.094 0.162 0.000 1.037 94 V CA -0.687 61.715 62.300 0.169 0.000 0.908 94 V CB 1.521 33.447 31.823 0.171 0.000 0.985 94 V HN 0.125 nan 8.190 nan 0.000 0.454 95 N N 2.888 121.704 118.700 0.192 0.000 2.707 95 N HA 0.385 5.130 4.740 0.009 0.000 0.235 95 N C 1.115 176.722 175.510 0.162 0.000 1.028 95 N CA 0.115 53.230 53.050 0.109 0.000 0.906 95 N CB 1.277 39.776 38.487 0.021 0.000 1.131 95 N HN 0.821 nan 8.380 nan 0.000 0.509 96 A N 2.821 125.759 122.820 0.196 0.000 1.940 96 A HA -0.238 4.087 4.320 0.009 0.000 0.221 96 A C 1.501 179.194 177.584 0.182 0.000 1.190 96 A CA 1.621 53.807 52.037 0.249 0.000 0.647 96 A CB -0.266 18.819 19.000 0.142 0.000 0.821 96 A HN 0.732 nan 8.150 nan 0.000 0.457 97 D N -0.052 120.384 120.400 0.061 0.000 2.378 97 D HA -0.077 4.568 4.640 0.009 0.000 0.222 97 D C 0.540 176.792 176.300 -0.081 0.000 0.980 97 D CA 0.937 54.940 54.000 0.005 0.000 0.907 97 D CB -0.279 40.515 40.800 -0.010 0.000 0.899 97 D HN 0.446 nan 8.370 nan 0.000 0.527 98 D N -0.533 119.733 120.400 -0.224 0.000 2.323 98 D HA -0.046 4.600 4.640 0.009 0.000 0.209 98 D C 0.173 176.115 176.300 -0.597 0.000 0.973 98 D CA 0.502 54.208 54.000 -0.490 0.000 0.874 98 D CB 0.127 40.453 40.800 -0.790 0.000 0.930 98 D HN 0.299 nan 8.370 nan 0.000 0.521 99 Y N 0.115 120.427 120.300 0.021 0.000 2.457 99 Y HA 0.369 4.923 4.550 0.006 0.000 0.333 99 Y C 1.480 177.401 175.900 0.035 0.000 1.119 99 Y CA -0.677 57.438 58.100 0.025 0.000 1.143 99 Y CB 1.294 39.777 38.460 0.039 0.000 1.230 99 Y HN -0.309 nan 8.280 nan 0.000 0.469 100 Q N 1.150 121.072 119.800 0.203 0.000 2.350 100 Q HA 0.388 4.733 4.340 0.009 0.000 0.225 100 Q C -0.582 175.506 176.000 0.146 0.000 0.878 100 Q CA 0.502 56.392 55.803 0.145 0.000 0.935 100 Q CB 1.214 30.035 28.738 0.137 0.000 1.099 100 Q HN 0.558 nan 8.270 nan 0.000 0.527 101 I N 0.382 121.030 120.570 0.130 0.000 2.569 101 I HA 0.346 4.522 4.170 0.009 0.000 0.290 101 I C -1.155 174.981 176.117 0.031 0.000 1.088 101 I CA -0.936 60.394 61.300 0.050 0.000 1.047 101 I CB 1.893 39.808 38.000 -0.140 0.000 1.237 101 I HN -0.070 nan 8.210 nan 0.000 0.421 105 S N 1.521 117.336 115.700 0.191 0.000 2.634 105 S HA 0.911 5.386 4.470 0.009 0.000 0.261 105 S C 0.663 175.380 174.600 0.196 0.000 1.271 105 S CA 0.348 58.667 58.200 0.199 0.000 0.985 105 S CB 1.694 65.027 63.200 0.222 0.000 0.968 105 S HN 2.317 nan 8.310 nan 0.000 0.568 106 A N 0.294 123.195 122.820 0.134 0.000 3.955 106 A HA 1.024 5.350 4.320 0.009 0.000 0.175 106 A C 0.415 178.039 177.584 0.066 0.000 0.682 106 A CA -0.377 51.685 52.037 0.042 0.000 0.834 106 A CB 0.271 19.289 19.000 0.030 0.000 1.657 106 A HN 2.493 nan 8.150 nan 0.000 0.820 107 G N -2.821 105.993 108.800 0.023 0.000 2.362 107 G HA2 0.263 4.228 3.960 0.009 0.000 0.656 107 G HA3 0.263 4.228 3.960 0.009 0.000 0.656 107 G C -0.264 174.514 174.900 -0.203 0.000 1.376 107 G CA 0.241 45.386 45.100 0.075 0.000 0.971 107 G HN 1.022 nan 8.290 nan 0.000 0.636 108 H N 0.352 119.198 119.070 -0.374 0.000 2.518 108 H HA 0.006 4.567 4.556 0.009 0.000 0.292 108 H C 2.714 177.717 175.328 -0.541 0.000 1.068 108 H CA 2.678 58.272 56.048 -0.757 0.000 1.275 108 H CB 0.118 29.247 29.762 -1.054 0.000 1.375 108 H HN 0.767 nan 8.280 nan 0.000 0.563 109 G N -0.063 108.596 108.800 -0.235 0.000 2.469 109 G HA2 -0.349 3.616 3.960 0.009 0.000 0.220 109 G HA3 -0.349 3.616 3.960 0.009 0.000 0.220 109 G C 1.906 176.732 174.900 -0.123 0.000 1.136 109 G CA 1.570 46.625 45.100 -0.075 0.000 0.759 109 G HN 0.565 nan 8.290 nan 0.000 0.562 110 T N -0.002 114.347 114.554 -0.341 0.000 2.849 110 T HA -0.047 4.308 4.350 0.009 0.000 0.270 110 T C 2.325 176.837 174.700 -0.313 0.000 1.066 110 T CA 1.103 62.839 62.100 -0.607 0.000 1.130 110 T CB -0.323 68.032 68.868 -0.854 0.000 0.864 110 T HN 0.243 nan 8.240 nan 0.000 0.481 111 L N -1.039 120.015 121.223 -0.281 0.000 2.265 111 L HA 0.077 4.422 4.340 0.009 0.000 0.215 111 L C 2.224 178.849 176.870 -0.408 0.000 1.117 111 L CA 1.033 55.679 54.840 -0.323 0.000 0.782 111 L CB -0.577 41.212 42.059 -0.451 0.000 0.914 111 L HN 0.227 nan 8.230 nan 0.000 0.441 112 F N 0.210 119.941 119.950 -0.364 0.000 2.262 112 F HA -0.103 4.429 4.527 0.008 0.000 0.292 112 F C 2.410 178.126 175.800 -0.140 0.000 1.081 112 F CA 0.965 58.750 58.000 -0.359 0.000 1.355 112 F CB -0.238 38.255 39.000 -0.847 0.000 1.069 112 F HN 0.200 nan 8.300 nan 0.000 0.506 113 D N -1.929 118.543 120.400 0.120 0.000 2.431 113 D HA -0.106 4.539 4.640 0.009 0.000 0.227 113 D C 1.810 178.265 176.300 0.259 0.000 1.030 113 D CA 0.639 54.747 54.000 0.179 0.000 0.897 113 D CB -0.965 39.963 40.800 0.212 0.000 1.058 113 D HN 0.105 nan 8.370 nan 0.000 0.500 114 Y N 1.733 122.054 120.300 0.036 0.000 2.128 114 Y HA -0.006 4.549 4.550 0.009 0.000 0.284 114 Y C -0.416 175.492 175.900 0.012 0.000 1.154 114 Y CA 0.547 58.662 58.100 0.025 0.000 1.149 114 Y CB -1.929 36.532 38.460 0.002 0.000 0.976 114 Y HN 0.151 nan 8.280 nan 0.000 0.505 115 P HA -0.150 nan 4.420 nan 0.000 0.218 115 P C 0.874 178.216 177.300 0.069 0.000 1.148 115 P CA 2.175 65.330 63.100 0.092 0.000 0.822 115 P CB -0.041 31.696 31.700 0.061 0.000 0.784 116 K N -1.166 119.281 120.400 0.079 0.000 2.372 116 K HA 0.305 4.631 4.320 0.009 0.000 0.200 116 K C 0.619 177.256 176.600 0.062 0.000 1.022 116 K CA -0.179 56.145 56.287 0.063 0.000 1.125 116 K CB 0.362 32.901 32.500 0.065 0.000 0.855 116 K HN -0.039 nan 8.250 nan 0.000 0.524 117 A N 1.636 124.498 122.820 0.070 0.000 3.063 117 A HA 0.081 4.407 4.320 0.009 0.000 0.263 117 A C 0.754 178.342 177.584 0.007 0.000 1.736 117 A CA -0.042 52.026 52.037 0.053 0.000 1.408 117 A CB -0.162 18.877 19.000 0.065 0.000 1.108 117 A HN 0.045 nan 8.150 nan 0.000 0.621 118 K N 1.307 121.712 120.400 0.008 0.000 2.044 118 K HA -0.216 4.110 4.320 0.009 0.000 0.210 118 K C 1.575 178.162 176.600 -0.023 0.000 1.049 118 K CA 2.233 58.512 56.287 -0.012 0.000 0.927 118 K CB -0.162 32.337 32.500 -0.001 0.000 0.713 118 K HN 0.792 nan 8.250 nan 0.000 0.443 119 D N 0.301 120.699 120.400 -0.003 0.000 2.123 119 D HA -0.197 4.448 4.640 0.009 0.000 0.196 119 D C 1.813 178.106 176.300 -0.012 0.000 0.992 119 D CA 1.249 55.249 54.000 0.000 0.000 0.833 119 D CB -0.616 40.197 40.800 0.023 0.000 0.954 119 D HN 0.202 nan 8.370 nan 0.000 0.455 120 L N -0.367 120.850 121.223 -0.010 0.000 2.109 120 L HA -0.109 4.236 4.340 0.009 0.000 0.207 120 L C 2.747 179.503 176.870 -0.190 0.000 1.086 120 L CA 1.044 55.876 54.840 -0.014 0.000 0.760 120 L CB -0.410 41.674 42.059 0.042 0.000 0.910 120 L HN 0.019 nan 8.230 nan 0.000 0.437 121 Q N -0.279 119.418 119.800 -0.173 0.000 2.119 121 Q HA -0.206 4.139 4.340 0.009 0.000 0.201 121 Q C 1.686 177.556 176.000 -0.217 0.000 0.972 121 Q CA 1.388 57.053 55.803 -0.229 0.000 0.847 121 Q CB -0.063 28.591 28.738 -0.141 0.000 0.903 121 Q HN 0.440 nan 8.270 nan 0.000 0.433 122 D N 0.697 121.016 120.400 -0.135 0.000 2.117 122 D HA -0.113 4.532 4.640 0.009 0.000 0.197 122 D C 1.808 178.043 176.300 -0.108 0.000 0.987 122 D CA 0.936 54.877 54.000 -0.097 0.000 0.829 122 D CB -0.095 40.676 40.800 -0.048 0.000 0.961 122 D HN 0.219 nan 8.370 nan 0.000 0.460 123 I N 0.954 121.454 120.570 -0.117 0.000 2.179 123 I HA -0.255 3.920 4.170 0.009 0.000 0.242 123 I C 2.441 178.432 176.117 -0.209 0.000 1.088 123 I CA 1.059 62.311 61.300 -0.081 0.000 1.357 123 I CB -0.206 37.803 38.000 0.015 0.000 1.051 123 I HN -0.071 nan 8.210 nan 0.000 0.409 124 A N -0.308 122.161 122.820 -0.584 0.000 1.902 124 A HA -0.250 4.075 4.320 0.009 0.000 0.217 124 A C 2.488 179.893 177.584 -0.298 0.000 1.181 124 A CA 2.246 53.795 52.037 -0.812 0.000 0.623 124 A CB -0.855 17.331 19.000 -1.357 0.000 0.818 124 A HN 0.397 nan 8.150 nan 0.000 0.443 125 S N -0.862 114.698 115.700 -0.233 0.000 2.368 125 S HA -0.179 4.296 4.470 0.009 0.000 0.225 125 S C 2.013 176.608 174.600 -0.008 0.000 1.030 125 S CA 1.608 59.742 58.200 -0.110 0.000 0.999 125 S CB -0.357 62.776 63.200 -0.112 0.000 0.844 125 S HN 0.551 nan 8.310 nan 0.000 0.459 126 E N 0.983 121.171 120.200 -0.020 0.000 2.051 126 E HA -0.064 4.292 4.350 0.009 0.000 0.192 126 E C 2.087 178.719 176.600 0.054 0.000 0.991 126 E CA 1.063 57.475 56.400 0.021 0.000 0.799 126 E CB -0.510 29.203 29.700 0.022 0.000 0.748 126 E HN 0.598 nan 8.360 nan 0.000 0.449 127 I N 0.131 120.742 120.570 0.069 0.000 2.208 127 I HA -0.307 3.868 4.170 0.009 0.000 0.245 127 I C 2.435 178.621 176.117 0.115 0.000 1.097 127 I CA 1.220 62.588 61.300 0.113 0.000 1.363 127 I CB -0.303 37.798 38.000 0.168 0.000 1.051 127 I HN 0.097 nan 8.210 nan 0.000 0.413 128 Y N 1.283 121.573 120.300 -0.018 0.000 2.200 128 Y HA -0.199 4.356 4.550 0.008 0.000 0.290 128 Y C 2.549 178.436 175.900 -0.021 0.000 1.137 128 Y CA 1.431 59.518 58.100 -0.022 0.000 1.163 128 Y CB -0.153 38.272 38.460 -0.059 0.000 0.988 128 Y HN 0.105 nan 8.280 nan 0.000 0.518 129 A N 0.131 123.019 122.820 0.113 0.000 2.019 129 A HA -0.218 4.107 4.320 0.009 0.000 0.219 129 A C 1.696 179.264 177.584 -0.025 0.000 1.164 129 A CA 1.843 53.901 52.037 0.035 0.000 0.644 129 A CB -0.879 18.150 19.000 0.049 0.000 0.805 129 A HN 0.709 nan 8.150 nan 0.000 0.449 130 N N -1.122 117.569 118.700 -0.016 0.000 2.383 130 N HA 0.261 5.007 4.740 0.009 0.000 0.192 130 N C 0.909 176.387 175.510 -0.053 0.000 1.141 130 N CA 0.342 53.378 53.050 -0.022 0.000 0.851 130 N CB 0.161 38.652 38.487 0.006 0.000 0.976 130 N HN 0.597 nan 8.380 nan 0.000 0.465 131 G N 0.166 108.897 108.800 -0.116 0.000 2.157 131 G HA2 -0.216 3.749 3.960 0.009 0.000 0.239 131 G HA3 -0.216 3.749 3.960 0.009 0.000 0.239 131 G C 0.416 175.241 174.900 -0.124 0.000 0.982 131 G CA -0.172 44.838 45.100 -0.150 0.000 0.650 131 G HN 0.486 nan 8.290 nan 0.000 0.527 132 G N -1.216 107.539 108.800 -0.074 0.000 2.535 132 G HA2 0.627 4.592 3.960 0.009 0.000 0.282 132 G HA3 0.627 4.592 3.960 0.009 0.000 0.282 132 G C -0.083 174.827 174.900 0.016 0.000 1.350 132 G CA 0.122 45.226 45.100 0.006 0.000 1.039 132 G HN 0.938 nan 8.290 nan 0.000 0.509 133 V N -0.660 119.316 119.914 0.103 0.000 2.581 133 V HA 0.462 4.588 4.120 0.009 0.000 0.303 133 V C -0.270 175.970 176.094 0.242 0.000 1.041 133 V CA -0.584 61.810 62.300 0.157 0.000 0.907 133 V CB 1.781 33.677 31.823 0.121 0.000 0.994 133 V HN 0.408 nan 8.190 nan 0.000 0.442 134 V N 3.909 124.002 119.914 0.299 0.000 2.409 134 V HA 0.835 4.961 4.120 0.009 0.000 0.291 134 V C 0.215 176.484 176.094 0.292 0.000 1.020 134 V CA -0.251 62.236 62.300 0.311 0.000 0.848 134 V CB 1.436 33.378 31.823 0.198 0.000 0.990 134 V HN 1.034 nan 8.190 nan 0.000 0.430 135 A N 4.253 127.265 122.820 0.321 0.000 2.423 135 A HA 1.056 5.381 4.320 0.009 0.000 0.304 135 A C -0.470 177.288 177.584 0.289 0.000 1.104 135 A CA -0.274 51.928 52.037 0.275 0.000 0.757 135 A CB 2.049 21.172 19.000 0.206 0.000 1.313 135 A HN 1.557 nan 8.150 nan 0.000 0.423 136 A N 0.240 123.205 122.820 0.242 0.000 2.566 136 A HA 0.707 5.032 4.320 0.009 0.000 0.297 136 A C -1.136 176.514 177.584 0.110 0.000 1.059 136 A CA -0.168 51.952 52.037 0.140 0.000 0.691 136 A CB 1.052 20.028 19.000 -0.040 0.000 1.282 136 A HN 2.119 nan 8.150 nan 0.000 0.401 140 G N 1.926 110.758 108.800 0.054 0.000 2.469 140 G HA2 -0.218 3.748 3.960 0.009 0.000 0.220 140 G HA3 -0.218 3.748 3.960 0.009 0.000 0.220 140 G C -0.831 173.988 174.900 -0.134 0.000 1.136 140 G CA 0.972 46.139 45.100 0.112 0.000 0.759 140 G HN 0.261 nan 8.290 nan 0.000 0.562 141 P HA 0.105 nan 4.420 nan 0.000 0.229 141 P C 1.174 178.226 177.300 -0.413 0.000 1.150 141 P CA 0.839 63.454 63.100 -0.810 0.000 0.765 141 P CB -0.032 31.549 31.700 -0.197 0.000 0.783 145 D N 1.406 121.842 120.400 0.060 0.000 2.398 145 D HA 0.423 5.068 4.640 0.009 0.000 0.250 145 D C 1.372 177.591 176.300 -0.135 0.000 1.287 145 D CA 1.859 55.857 54.000 -0.004 0.000 0.992 145 D CB 0.298 41.208 40.800 0.183 0.000 1.071 145 D HN 0.602 nan 8.370 nan 0.000 0.514 146 G N 3.214 111.760 108.800 -0.423 0.000 2.184 146 G HA2 -0.239 3.726 3.960 0.009 0.000 0.206 146 G HA3 -0.239 3.726 3.960 0.009 0.000 0.206 146 G C 0.172 174.945 174.900 -0.212 0.000 0.995 146 G CA -0.033 44.924 45.100 -0.238 0.000 0.651 146 G HN 0.519 nan 8.290 nan 0.000 0.511 147 L N 3.220 124.301 121.223 -0.236 0.000 2.315 147 L HA 0.681 5.026 4.340 0.009 0.000 0.283 147 L C 0.328 177.058 176.870 -0.234 0.000 1.089 147 L CA 0.186 54.910 54.840 -0.193 0.000 0.833 147 L CB 0.655 42.637 42.059 -0.129 0.000 1.170 147 L HN 0.121 nan 8.230 nan 0.000 0.442 148 T N 3.619 118.063 114.554 -0.184 0.000 2.867 148 T HA 0.211 4.566 4.350 0.009 0.000 0.282 148 T C -0.638 173.973 174.700 -0.148 0.000 1.000 148 T CA -0.460 61.547 62.100 -0.155 0.000 1.042 148 T CB 1.073 69.881 68.868 -0.101 0.000 0.973 148 T HN 0.524 nan 8.240 nan 0.000 0.465 149 D N 1.828 122.147 120.400 -0.135 0.000 2.336 149 D HA 0.127 4.772 4.640 0.009 0.000 0.249 149 D C 0.973 177.256 176.300 -0.028 0.000 1.213 149 D CA -0.258 53.689 54.000 -0.090 0.000 0.870 149 D CB 0.807 41.562 40.800 -0.074 0.000 1.076 149 D HN 0.361 nan 8.370 nan 0.000 0.483 150 K N 2.721 123.119 120.400 -0.003 0.000 2.360 150 K HA -0.113 4.212 4.320 0.009 0.000 0.201 150 K C 1.468 178.075 176.600 0.012 0.000 1.046 150 K CA 0.709 56.998 56.287 0.002 0.000 0.945 150 K CB 0.432 32.935 32.500 0.006 0.000 0.750 150 K HN 0.386 nan 8.250 nan 0.000 0.464 151 K N -0.087 120.330 120.400 0.029 0.000 2.098 151 K HA -0.060 4.265 4.320 0.009 0.000 0.203 151 K C 2.114 178.723 176.600 0.015 0.000 1.051 151 K CA 1.618 57.920 56.287 0.025 0.000 0.957 151 K CB 0.241 32.764 32.500 0.038 0.000 0.738 151 K HN 0.215 nan 8.250 nan 0.000 0.447 152 T N -4.080 110.482 114.554 0.013 0.000 3.015 152 T HA 0.168 4.524 4.350 0.009 0.000 0.250 152 T C 1.348 176.047 174.700 -0.002 0.000 1.057 152 T CA 0.564 62.667 62.100 0.005 0.000 1.066 152 T CB 0.712 69.583 68.868 0.005 0.000 0.959 152 T HN 0.279 nan 8.240 nan 0.000 0.488 153 G N 1.930 110.725 108.800 -0.010 0.000 2.148 153 G HA2 -0.216 3.749 3.960 0.009 0.000 0.254 153 G HA3 -0.216 3.749 3.960 0.009 0.000 0.254 153 G C 0.137 175.027 174.900 -0.018 0.000 0.981 153 G CA -0.008 45.084 45.100 -0.014 0.000 0.670 153 G HN 0.635 nan 8.290 nan 0.000 0.528 154 R N -0.195 120.291 120.500 -0.023 0.000 2.856 154 R HA 0.533 4.879 4.340 0.009 0.000 0.258 154 R C -2.653 173.612 176.300 -0.058 0.000 1.066 154 R CA -2.398 53.689 56.100 -0.021 0.000 1.045 154 R CB 0.203 30.499 30.300 -0.008 0.000 1.178 154 R HN -0.009 nan 8.270 nan 0.000 0.499 155 P HA -0.028 nan 4.420 nan 0.000 0.262 155 P C 0.892 178.090 177.300 -0.170 0.000 1.182 155 P CA 0.187 63.206 63.100 -0.135 0.000 0.761 155 P CB 0.444 32.108 31.700 -0.060 0.000 0.795 156 L N 5.086 126.148 121.223 -0.267 0.000 2.081 156 L HA -0.162 4.183 4.340 0.009 0.000 0.212 156 L C 1.692 178.345 176.870 -0.361 0.000 1.080 156 L CA 1.727 56.345 54.840 -0.370 0.000 0.754 156 L CB -0.442 41.298 42.059 -0.531 0.000 0.893 156 L HN 0.438 nan 8.230 nan 0.000 0.433 157 I N -3.411 116.964 120.570 -0.325 0.000 3.793 157 I HA 0.081 4.256 4.170 0.009 0.000 0.315 157 I C 0.818 176.882 176.117 -0.088 0.000 1.275 157 I CA -0.236 60.913 61.300 -0.251 0.000 1.214 157 I CB -0.502 37.347 38.000 -0.253 0.000 1.018 157 I HN 0.135 nan 8.210 nan 0.000 0.439 158 E N 2.409 122.577 120.200 -0.053 0.000 2.417 158 E HA 0.212 4.567 4.350 0.009 0.000 0.261 158 E C 1.280 177.876 176.600 -0.007 0.000 1.000 158 E CA 0.885 57.288 56.400 0.005 0.000 0.919 158 E CB 0.267 29.978 29.700 0.019 0.000 0.955 158 E HN 0.574 nan 8.360 nan 0.000 0.455 159 G N 3.894 112.700 108.800 0.009 0.000 2.162 159 G HA2 -0.243 3.722 3.960 0.009 0.000 0.260 159 G HA3 -0.243 3.722 3.960 0.009 0.000 0.260 159 G C -0.036 174.863 174.900 -0.001 0.000 0.976 159 G CA 0.363 45.467 45.100 0.006 0.000 0.655 159 G HN 0.456 nan 8.290 nan 0.000 0.533 160 K N 0.274 120.666 120.400 -0.013 0.000 2.123 160 K HA 0.685 5.010 4.320 0.009 0.000 0.248 160 K C -0.198 176.398 176.600 -0.007 0.000 0.969 160 K CA -0.535 55.738 56.287 -0.023 0.000 0.882 160 K CB 1.653 34.112 32.500 -0.068 0.000 1.080 160 K HN 0.081 nan 8.250 nan 0.000 0.441 161 S N 1.555 117.248 115.700 -0.011 0.000 2.437 161 S HA 0.602 5.077 4.470 0.009 0.000 0.305 161 S C 0.148 174.737 174.600 -0.019 0.000 1.109 161 S CA -0.795 57.399 58.200 -0.010 0.000 1.099 161 S CB 0.244 63.432 63.200 -0.020 0.000 1.004 161 S HN 0.553 nan 8.310 nan 0.000 0.475 162 I N -0.436 120.129 120.570 -0.008 0.000 3.191 162 I HA 0.817 4.993 4.170 0.009 0.000 0.313 162 I C -0.447 175.610 176.117 -0.099 0.000 1.193 162 I CA -0.687 60.618 61.300 0.009 0.000 0.968 162 I CB 2.162 40.243 38.000 0.135 0.000 1.262 162 I HN 0.484 nan 8.210 nan 0.000 0.456 163 T N 0.262 114.771 114.554 -0.076 0.000 2.742 163 T HA 0.948 5.303 4.350 0.009 0.000 0.282 163 T C -0.497 174.268 174.700 0.108 0.000 1.025 163 T CA -0.148 61.819 62.100 -0.222 0.000 1.020 163 T CB 1.710 70.484 68.868 -0.157 0.000 1.317 163 T HN 1.477 nan 8.240 nan 0.000 0.538 164 G N 0.192 109.119 108.800 0.212 0.000 2.324 164 G HA2 0.348 4.313 3.960 0.009 0.000 0.293 164 G HA3 0.348 4.313 3.960 0.009 0.000 0.293 164 G C -1.531 173.499 174.900 0.216 0.000 1.297 164 G CA -0.898 44.341 45.100 0.231 0.000 0.853 164 G HN 0.725 nan 8.290 nan 0.000 0.535 165 F N 2.115 122.009 119.950 -0.092 0.000 2.629 165 F HA 0.407 4.940 4.527 0.009 0.000 0.377 165 F C 1.707 177.455 175.800 -0.087 0.000 1.101 165 F CA 1.129 59.008 58.000 -0.203 0.000 1.301 165 F CB 0.836 39.418 39.000 -0.697 0.000 1.062 165 F HN 0.618 nan 8.300 nan 0.000 0.583 166 T N 1.553 115.793 114.554 -0.523 0.000 2.904 166 T HA 0.159 4.514 4.350 0.009 0.000 0.290 166 T C 0.809 175.404 174.700 -0.175 0.000 1.018 166 T CA -0.828 61.092 62.100 -0.300 0.000 1.075 166 T CB 1.226 69.879 68.868 -0.357 0.000 0.986 166 T HN 0.574 nan 8.240 nan 0.000 0.523 167 D N 0.763 121.088 120.400 -0.124 0.000 2.117 167 D HA -0.102 4.543 4.640 0.009 0.000 0.197 167 D C 2.148 178.449 176.300 0.002 0.000 0.987 167 D CA 0.754 54.742 54.000 -0.020 0.000 0.829 167 D CB -0.450 40.312 40.800 -0.065 0.000 0.961 167 D HN 0.405 nan 8.370 nan 0.000 0.460 168 V N 0.613 120.477 119.914 -0.083 0.000 2.490 168 V HA -0.141 3.984 4.120 0.009 0.000 0.250 168 V C 2.114 178.168 176.094 -0.066 0.000 1.061 168 V CA 2.356 64.611 62.300 -0.076 0.000 1.064 168 V CB -0.626 31.118 31.823 -0.131 0.000 0.670 168 V HN 0.264 nan 8.190 nan 0.000 0.461 169 G N -0.695 107.979 108.800 -0.211 0.000 2.418 169 G HA2 -0.211 3.754 3.960 0.009 0.000 0.217 169 G HA3 -0.211 3.754 3.960 0.009 0.000 0.217 169 G C 1.413 176.596 174.900 0.471 0.000 1.158 169 G CA 0.791 45.796 45.100 -0.158 0.000 0.771 169 G HN 0.555 nan 8.290 nan 0.000 0.545 170 E N 0.571 121.086 120.200 0.526 0.000 2.077 170 E HA -0.104 4.251 4.350 0.009 0.000 0.193 170 E C 2.718 179.522 176.600 0.340 0.000 0.989 170 E CA 1.504 58.228 56.400 0.540 0.000 0.800 170 E CB -0.816 29.140 29.700 0.425 0.000 0.746 170 E HN 0.356 nan 8.360 nan 0.000 0.452 171 T N 1.831 116.522 114.554 0.229 0.000 2.777 171 T HA -0.032 4.323 4.350 0.009 0.000 0.266 171 T C 1.589 176.402 174.700 0.188 0.000 1.040 171 T CA 0.437 62.635 62.100 0.164 0.000 1.141 171 T CB -0.105 68.822 68.868 0.099 0.000 0.868 171 T HN 0.020 nan 8.240 nan 0.000 0.444 175 V N -1.058 118.938 119.914 0.136 0.000 3.649 175 V HA 0.141 4.266 4.120 0.009 0.000 0.275 175 V C 1.999 178.128 176.094 0.058 0.000 1.281 175 V CA 1.240 63.565 62.300 0.041 0.000 1.143 175 V CB 0.053 31.904 31.823 0.047 0.000 0.892 175 V HN 0.270 nan 8.190 nan 0.000 0.441 176 D N 2.778 123.243 120.400 0.107 0.000 2.149 176 D HA -0.243 4.403 4.640 0.009 0.000 0.198 176 D C 2.107 178.431 176.300 0.040 0.000 0.990 176 D CA 1.927 55.984 54.000 0.094 0.000 0.839 176 D CB -0.557 40.302 40.800 0.098 0.000 0.948 176 D HN 0.693 nan 8.370 nan 0.000 0.460 177 S N 0.661 116.372 115.700 0.018 0.000 2.402 177 S HA -0.073 4.403 4.470 0.009 0.000 0.229 177 S C 2.377 176.958 174.600 -0.032 0.000 1.021 177 S CA 0.336 58.533 58.200 -0.004 0.000 0.974 177 S CB -0.731 62.466 63.200 -0.005 0.000 0.800 177 S HN 0.318 nan 8.310 nan 0.000 0.484 178 I N 1.536 122.063 120.570 -0.071 0.000 2.286 178 I HA -0.104 4.071 4.170 0.009 0.000 0.245 178 I C 2.365 178.443 176.117 -0.066 0.000 1.104 178 I CA 0.993 62.213 61.300 -0.133 0.000 1.397 178 I CB -0.443 37.342 38.000 -0.358 0.000 1.072 178 I HN 0.271 nan 8.210 nan 0.000 0.417 179 L N 0.715 121.927 121.223 -0.017 0.000 2.046 179 L HA -0.235 4.111 4.340 0.009 0.000 0.208 179 L C 2.650 179.505 176.870 -0.024 0.000 1.077 179 L CA 1.522 56.364 54.840 0.003 0.000 0.747 179 L CB -0.762 41.329 42.059 0.053 0.000 0.896 179 L HN 0.259 nan 8.230 nan 0.000 0.432 180 K N 0.694 121.087 120.400 -0.011 0.000 2.057 180 K HA -0.161 4.165 4.320 0.009 0.000 0.206 180 K C 2.182 178.771 176.600 -0.019 0.000 1.050 180 K CA 1.312 57.591 56.287 -0.014 0.000 0.935 180 K CB -0.068 32.429 32.500 -0.004 0.000 0.715 180 K HN 0.248 nan 8.250 nan 0.000 0.439 181 A N 1.343 124.151 122.820 -0.019 0.000 1.972 181 A HA -0.137 4.188 4.320 0.009 0.000 0.219 181 A C 1.577 179.157 177.584 -0.008 0.000 1.169 181 A CA 1.510 53.538 52.037 -0.014 0.000 0.635 181 A CB -0.192 18.797 19.000 -0.019 0.000 0.810 181 A HN 0.321 nan 8.150 nan 0.000 0.446 182 K N -0.725 119.667 120.400 -0.015 0.000 2.387 182 K HA 0.079 4.404 4.320 0.009 0.000 0.198 182 K C 0.118 176.680 176.600 -0.063 0.000 1.022 182 K CA 0.047 56.327 56.287 -0.012 0.000 1.128 182 K CB 0.152 32.663 32.500 0.019 0.000 0.853 182 K HN 0.396 nan 8.250 nan 0.000 0.523 183 N N 1.625 120.291 118.700 -0.056 0.000 2.738 183 N HA -0.181 4.564 4.740 0.009 0.000 0.249 183 N C -1.199 174.248 175.510 -0.106 0.000 1.047 183 N CA 0.652 53.665 53.050 -0.061 0.000 0.707 183 N CB -1.085 37.377 38.487 -0.041 0.000 0.937 183 N HN 0.212 nan 8.380 nan 0.000 0.545 184 L N 0.274 121.417 121.223 -0.134 0.000 2.334 184 L HA 0.743 5.088 4.340 0.009 0.000 0.275 184 L C 0.841 177.655 176.870 -0.093 0.000 1.036 184 L CA -0.797 53.931 54.840 -0.187 0.000 0.807 184 L CB 1.745 43.622 42.059 -0.304 0.000 1.231 184 L HN 0.197 nan 8.230 nan 0.000 0.438 185 A N 1.074 123.849 122.820 -0.075 0.000 2.305 185 A HA 0.647 4.972 4.320 0.009 0.000 0.322 185 A C 0.169 177.760 177.584 0.011 0.000 1.187 185 A CA -0.476 51.548 52.037 -0.021 0.000 0.825 185 A CB 0.928 19.925 19.000 -0.005 0.000 1.164 185 A HN 0.749 nan 8.150 nan 0.000 0.498 186 T N -0.462 114.113 114.554 0.035 0.000 2.754 186 T HA 0.312 4.668 4.350 0.009 0.000 0.286 186 T C 1.250 175.983 174.700 0.055 0.000 0.997 186 T CA 0.002 62.148 62.100 0.077 0.000 0.982 186 T CB 0.589 69.497 68.868 0.067 0.000 1.027 186 T HN 0.414 nan 8.240 nan 0.000 0.529 187 V N 1.209 121.161 119.914 0.063 0.000 2.343 187 V HA -0.127 3.998 4.120 0.009 0.000 0.247 187 V C 2.832 178.915 176.094 -0.019 0.000 1.051 187 V CA 2.019 64.350 62.300 0.053 0.000 1.036 187 V CB -0.978 30.891 31.823 0.078 0.000 0.654 187 V HN 0.927 nan 8.190 nan 0.000 0.451 188 E N -0.297 119.784 120.200 -0.199 0.000 2.150 188 E HA -0.214 4.141 4.350 0.009 0.000 0.193 188 E C 1.892 178.421 176.600 -0.117 0.000 0.985 188 E CA 1.235 57.434 56.400 -0.335 0.000 0.814 188 E CB -0.152 29.237 29.700 -0.517 0.000 0.752 188 E HN 0.618 nan 8.360 nan 0.000 0.466 189 D N 0.306 120.670 120.400 -0.059 0.000 2.097 189 D HA -0.119 4.526 4.640 0.009 0.000 0.197 189 D C 2.101 178.404 176.300 0.005 0.000 0.984 189 D CA 0.779 54.762 54.000 -0.028 0.000 0.826 189 D CB -0.198 40.593 40.800 -0.016 0.000 0.973 189 D HN 0.017 nan 8.370 nan 0.000 0.460 190 V N 1.553 121.507 119.914 0.066 0.000 2.295 190 V HA -0.233 3.892 4.120 0.009 0.000 0.246 190 V C 2.554 178.777 176.094 0.216 0.000 1.049 190 V CA 1.803 64.207 62.300 0.173 0.000 1.024 190 V CB -0.826 31.133 31.823 0.227 0.000 0.648 190 V HN 0.173 nan 8.190 nan 0.000 0.447 191 A N -0.229 122.699 122.820 0.179 0.000 1.883 191 A HA -0.289 4.036 4.320 0.009 0.000 0.217 191 A C 2.358 180.015 177.584 0.121 0.000 1.186 191 A CA 2.328 54.483 52.037 0.197 0.000 0.624 191 A CB -0.508 18.633 19.000 0.235 0.000 0.822 191 A HN 0.527 nan 8.150 nan 0.000 0.444 192 K N -0.197 120.234 120.400 0.051 0.000 2.057 192 K HA -0.172 4.153 4.320 0.009 0.000 0.206 192 K C 2.194 178.765 176.600 -0.048 0.000 1.050 192 K CA 1.721 58.012 56.287 0.007 0.000 0.935 192 K CB -0.191 32.297 32.500 -0.020 0.000 0.715 192 K HN 0.443 nan 8.250 nan 0.000 0.439 193 K N -0.385 119.943 120.400 -0.119 0.000 2.103 193 K HA -0.168 4.157 4.320 0.009 0.000 0.207 193 K C 0.752 177.076 176.600 -0.459 0.000 1.048 193 K CA 1.456 57.544 56.287 -0.331 0.000 0.930 193 K CB -0.008 32.190 32.500 -0.505 0.000 0.716 193 K HN 0.196 nan 8.250 nan 0.000 0.444 194 Y N -0.155 120.161 120.300 0.027 0.000 2.625 194 Y HA 0.266 4.822 4.550 0.010 0.000 0.285 194 Y C 0.938 176.843 175.900 0.010 0.000 1.168 194 Y CA 0.064 58.174 58.100 0.017 0.000 1.250 194 Y CB 0.761 39.233 38.460 0.021 0.000 1.130 194 Y HN 0.295 nan 8.280 nan 0.000 0.526 195 G N 0.336 109.188 108.800 0.086 0.000 2.198 195 G HA2 -0.180 3.785 3.960 0.009 0.000 0.260 195 G HA3 -0.180 3.785 3.960 0.009 0.000 0.260 195 G C 0.278 175.220 174.900 0.070 0.000 1.025 195 G CA 0.140 45.279 45.100 0.064 0.000 0.769 195 G HN 0.657 nan 8.290 nan 0.000 0.507 196 A N -0.498 122.379 122.820 0.095 0.000 2.293 196 A HA 0.762 5.087 4.320 0.009 0.000 0.302 196 A C 0.472 178.115 177.584 0.099 0.000 1.119 196 A CA 0.049 52.138 52.037 0.086 0.000 0.823 196 A CB 0.784 19.851 19.000 0.112 0.000 1.097 196 A HN 0.620 nan 8.150 nan 0.000 0.491 197 K N 1.530 121.978 120.400 0.080 0.000 2.262 197 K HA 0.301 4.627 4.320 0.009 0.000 0.282 197 K C -1.511 175.159 176.600 0.116 0.000 1.066 197 K CA -0.234 56.105 56.287 0.087 0.000 0.901 197 K CB 0.378 32.906 32.500 0.047 0.000 1.089 197 K HN 0.669 nan 8.250 nan 0.000 0.476 198 Y N 5.782 126.108 120.300 0.044 0.000 2.350 198 Y HA 0.285 4.840 4.550 0.008 0.000 0.340 198 Y C -1.126 174.805 175.900 0.051 0.000 1.006 198 Y CA -0.528 57.604 58.100 0.053 0.000 1.166 198 Y CB 0.603 39.091 38.460 0.048 0.000 1.168 198 Y HN 0.453 nan 8.280 nan 0.000 0.502 199 L N 7.171 128.104 121.223 -0.483 0.000 2.298 199 L HA 0.679 5.025 4.340 0.009 0.000 0.284 199 L C -0.065 176.548 176.870 -0.428 0.000 1.013 199 L CA -0.919 53.760 54.840 -0.267 0.000 0.824 199 L CB 1.255 43.262 42.059 -0.086 0.000 1.221 199 L HN 0.765 nan 8.230 nan 0.000 0.418 200 A N 5.932 128.620 122.820 -0.219 0.000 2.279 200 A HA 0.829 5.155 4.320 0.009 0.000 0.303 200 A C -2.311 175.062 177.584 -0.351 0.000 1.108 200 A CA -1.257 50.687 52.037 -0.155 0.000 0.830 200 A CB 0.266 19.312 19.000 0.078 0.000 1.106 200 A HN 0.474 nan 8.150 nan 0.000 0.493 201 P HA 0.240 nan 4.420 nan 0.000 0.276 201 P C 0.774 177.776 177.300 -0.496 0.000 1.261 201 P CA -0.424 62.142 63.100 -0.890 0.000 0.800 201 P CB 0.924 32.318 31.700 -0.510 0.000 1.066 202 V N 0.282 119.933 119.914 -0.438 0.000 2.295 202 V HA -0.030 4.096 4.120 0.009 0.000 0.246 202 V C 1.487 177.449 176.094 -0.220 0.000 1.049 202 V CA 2.321 64.467 62.300 -0.256 0.000 1.024 202 V CB -1.158 30.554 31.823 -0.185 0.000 0.648 202 V HN 0.830 nan 8.190 nan 0.000 0.447 203 G N -0.985 107.674 108.800 -0.234 0.000 2.482 203 G HA2 0.510 4.475 3.960 0.009 0.000 0.317 203 G HA3 0.510 4.475 3.960 0.009 0.000 0.317 203 G C -1.797 172.871 174.900 -0.388 0.000 1.241 203 G CA -0.837 44.110 45.100 -0.255 0.000 0.967 203 G HN 0.107 nan 8.290 nan 0.000 0.482 204 P HA -0.097 nan 4.420 nan 0.000 0.221 204 P C 0.305 177.062 177.300 -0.905 0.000 1.145 204 P CA 1.174 63.672 63.100 -1.004 0.000 0.795 204 P CB 0.180 30.967 31.700 -1.522 0.000 0.775 205 W N -0.249 121.019 121.300 -0.053 0.000 3.132 205 W HA 0.205 4.870 4.660 0.008 0.000 0.364 205 W C 0.044 176.577 176.519 0.024 0.000 1.129 205 W CA -0.950 56.398 57.345 0.006 0.000 1.815 205 W CB -0.177 29.319 29.460 0.061 0.000 1.099 205 W HN -0.215 nan 8.180 nan 0.000 0.605 206 D N 1.445 121.900 120.400 0.091 0.000 2.399 206 D HA -0.049 4.596 4.640 0.009 0.000 0.241 206 D C -0.095 176.286 176.300 0.136 0.000 1.133 206 D CA 0.353 54.407 54.000 0.090 0.000 0.890 206 D CB 0.724 41.521 40.800 -0.004 0.000 1.201 206 D HN -0.147 nan 8.370 nan 0.000 0.432 207 D N 1.364 121.852 120.400 0.146 0.000 2.342 207 D HA 0.061 4.706 4.640 0.009 0.000 0.260 207 D C -1.347 175.075 176.300 0.204 0.000 1.278 207 D CA 0.096 54.189 54.000 0.154 0.000 0.910 207 D CB -0.457 40.422 40.800 0.132 0.000 1.079 207 D HN 0.319 nan 8.370 nan 0.000 0.496 208 Y N 2.256 122.562 120.300 0.011 0.000 2.441 208 Y HA 0.401 4.956 4.550 0.009 0.000 0.334 208 Y C -1.031 174.857 175.900 -0.020 0.000 1.061 208 Y CA -0.482 57.608 58.100 -0.017 0.000 1.032 208 Y CB 1.367 39.800 38.460 -0.045 0.000 1.266 208 Y HN 0.410 nan 8.280 nan 0.000 0.441 209 S N 5.726 121.134 115.700 -0.487 0.000 2.607 209 S HA 0.769 5.245 4.470 0.009 0.000 0.273 209 S C -1.916 172.395 174.600 -0.483 0.000 1.148 209 S CA -0.881 57.097 58.200 -0.370 0.000 0.833 209 S CB 2.257 65.357 63.200 -0.166 0.000 1.130 209 S HN 0.461 nan 8.310 nan 0.000 0.470 210 I N 1.076 121.471 120.570 -0.291 0.000 2.647 210 I HA 0.510 4.685 4.170 0.009 0.000 0.295 210 I C -0.710 175.342 176.117 -0.109 0.000 1.078 210 I CA -0.376 60.789 61.300 -0.225 0.000 1.048 210 I CB 2.199 40.080 38.000 -0.198 0.000 1.239 210 I HN 0.797 nan 8.210 nan 0.000 0.421 211 T N 3.250 117.754 114.554 -0.083 0.000 2.833 211 T HA 0.232 4.588 4.350 0.009 0.000 0.297 211 T C -0.650 174.034 174.700 -0.026 0.000 1.015 211 T CA -0.346 61.732 62.100 -0.037 0.000 0.963 211 T CB 1.021 69.870 68.868 -0.031 0.000 0.955 211 T HN 0.417 nan 8.240 nan 0.000 0.449 212 D N 2.758 123.153 120.400 -0.008 0.000 2.462 212 D HA 0.507 5.152 4.640 0.009 0.000 0.249 212 D C 1.137 177.450 176.300 0.021 0.000 1.117 212 D CA 0.643 54.642 54.000 -0.003 0.000 0.900 212 D CB 0.257 41.051 40.800 -0.010 0.000 1.039 212 D HN 0.747 nan 8.370 nan 0.000 0.516 213 G N 4.693 113.502 108.800 0.016 0.000 2.574 213 G HA2 -0.349 3.616 3.960 0.009 0.000 0.301 213 G HA3 -0.349 3.616 3.960 0.009 0.000 0.301 213 G C 0.802 175.722 174.900 0.034 0.000 1.166 213 G CA 0.160 45.272 45.100 0.021 0.000 0.971 213 G HN 0.548 nan 8.290 nan 0.000 0.542 214 R N -0.329 120.211 120.500 0.066 0.000 2.507 214 R HA 0.427 4.773 4.340 0.009 0.000 0.298 214 R C -0.060 176.368 176.300 0.213 0.000 0.999 214 R CA -0.254 55.900 56.100 0.091 0.000 1.082 214 R CB 0.332 30.606 30.300 -0.042 0.000 1.246 214 R HN 0.298 nan 8.270 nan 0.000 0.553 215 L N 1.129 122.447 121.223 0.160 0.000 2.294 215 L HA 0.385 4.731 4.340 0.009 0.000 0.283 215 L C -0.962 175.951 176.870 0.070 0.000 1.015 215 L CA -0.687 54.211 54.840 0.097 0.000 0.831 215 L CB 1.680 43.724 42.059 -0.025 0.000 1.217 215 L HN -0.248 nan 8.230 nan 0.000 0.420 216 V N 3.797 123.776 119.914 0.108 0.000 2.495 216 V HA 0.786 4.911 4.120 0.009 0.000 0.298 216 V C 0.011 176.182 176.094 0.128 0.000 1.031 216 V CA -0.276 62.076 62.300 0.086 0.000 0.871 216 V CB 1.979 33.849 31.823 0.079 0.000 0.988 216 V HN 0.876 nan 8.190 nan 0.000 0.432 217 T N 0.973 115.573 114.554 0.077 0.000 2.903 217 T HA 0.867 5.222 4.350 0.009 0.000 0.299 217 T C -0.232 174.483 174.700 0.025 0.000 1.093 217 T CA -0.555 61.607 62.100 0.103 0.000 1.002 217 T CB 2.100 71.061 68.868 0.155 0.000 1.127 217 T HN 1.012 nan 8.240 nan 0.000 0.488 218 G N 0.012 108.842 108.800 0.051 0.000 2.574 218 G HA2 0.547 4.512 3.960 0.009 0.000 0.299 218 G HA3 0.547 4.512 3.960 0.009 0.000 0.299 218 G C 0.275 175.217 174.900 0.071 0.000 1.298 218 G CA -0.792 44.328 45.100 0.034 0.000 0.952 218 G HN 0.687 nan 8.290 nan 0.000 0.477 219 V N 0.648 120.615 119.914 0.088 0.000 2.535 219 V HA 0.110 4.235 4.120 0.009 0.000 0.246 219 V C 0.976 177.141 176.094 0.118 0.000 1.045 219 V CA 1.840 64.197 62.300 0.095 0.000 1.058 219 V CB -0.938 30.934 31.823 0.082 0.000 0.689 219 V HN 0.893 nan 8.190 nan 0.000 0.461 220 N N -2.718 116.058 118.700 0.127 0.000 3.378 220 N HA 0.290 5.036 4.740 0.009 0.000 0.294 220 N C -2.750 172.792 175.510 0.052 0.000 1.544 220 N CA -1.323 51.822 53.050 0.158 0.000 0.872 220 N CB 0.378 39.013 38.487 0.247 0.000 1.670 220 N HN -0.299 nan 8.380 nan 0.000 0.551 221 P HA -0.068 nan 4.420 nan 0.000 0.216 221 P C 0.945 178.301 177.300 0.094 0.000 1.150 221 P CA 2.566 65.590 63.100 -0.128 0.000 0.837 221 P CB -0.154 31.280 31.700 -0.443 0.000 0.786 222 A N -1.003 121.906 122.820 0.148 0.000 2.121 222 A HA -0.083 4.243 4.320 0.009 0.000 0.218 222 A C 1.978 179.668 177.584 0.176 0.000 1.154 222 A CA 1.604 53.757 52.037 0.193 0.000 0.679 222 A CB -1.043 18.079 19.000 0.203 0.000 0.795 222 A HN 0.151 nan 8.150 nan 0.000 0.458 223 S N -0.839 114.949 115.700 0.147 0.000 2.540 223 S HA 0.379 4.855 4.470 0.009 0.000 0.218 223 S C 1.849 176.511 174.600 0.103 0.000 0.977 223 S CA 0.331 58.602 58.200 0.117 0.000 0.918 223 S CB 0.281 63.539 63.200 0.097 0.000 0.806 223 S HN 0.713 nan 8.310 nan 0.000 0.496 224 A N 1.781 124.686 122.820 0.143 0.000 1.902 224 A HA -0.186 4.139 4.320 0.009 0.000 0.217 224 A C 1.845 179.498 177.584 0.114 0.000 1.181 224 A CA 2.084 54.203 52.037 0.137 0.000 0.623 224 A CB -0.890 18.213 19.000 0.171 0.000 0.818 224 A HN 0.618 nan 8.150 nan 0.000 0.443 225 H N 1.063 120.177 119.070 0.074 0.000 2.293 225 H HA -0.119 4.442 4.556 0.009 0.000 0.300 225 H C 2.384 177.670 175.328 -0.071 0.000 1.082 225 H CA 2.640 58.671 56.048 -0.029 0.000 1.308 225 H CB -0.325 29.398 29.762 -0.066 0.000 1.375 225 H HN 0.496 nan 8.280 nan 0.000 0.495 226 S N -1.239 114.335 115.700 -0.210 0.000 2.399 226 S HA -0.167 4.308 4.470 0.009 0.000 0.231 226 S C 2.113 176.595 174.600 -0.197 0.000 1.022 226 S CA 1.466 59.514 58.200 -0.254 0.000 0.983 226 S CB -0.783 62.369 63.200 -0.080 0.000 0.803 226 S HN 0.526 nan 8.310 nan 0.000 0.480 227 T N 2.508 116.994 114.554 -0.114 0.000 2.777 227 T HA 0.129 4.485 4.350 0.009 0.000 0.266 227 T C 2.227 176.866 174.700 -0.100 0.000 1.040 227 T CA 1.335 63.396 62.100 -0.065 0.000 1.141 227 T CB -0.768 68.104 68.868 0.007 0.000 0.868 227 T HN 0.642 nan 8.240 nan 0.000 0.444 228 A N 0.962 123.652 122.820 -0.216 0.000 1.898 228 A HA -0.019 4.307 4.320 0.009 0.000 0.216 228 A C 2.576 179.926 177.584 -0.390 0.000 1.181 228 A CA 1.186 52.964 52.037 -0.433 0.000 0.620 228 A CB -0.995 17.514 19.000 -0.819 0.000 0.819 228 A HN 0.338 nan 8.150 nan 0.000 0.442 229 V N 0.090 119.762 119.914 -0.403 0.000 2.287 229 V HA -0.289 3.836 4.120 0.009 0.000 0.248 229 V C 2.636 178.635 176.094 -0.159 0.000 1.053 229 V CA 2.325 64.440 62.300 -0.308 0.000 1.027 229 V CB -0.816 30.779 31.823 -0.380 0.000 0.646 229 V HN 0.527 nan 8.190 nan 0.000 0.447 230 R N -0.106 120.314 120.500 -0.133 0.000 2.120 230 R HA -0.128 4.217 4.340 0.009 0.000 0.234 230 R C 2.524 178.818 176.300 -0.011 0.000 1.123 230 R CA 1.613 57.675 56.100 -0.064 0.000 0.975 230 R CB -0.412 29.851 30.300 -0.061 0.000 0.866 230 R HN 0.492 nan 8.270 nan 0.000 0.446 231 S N 0.833 116.542 115.700 0.016 0.000 2.382 231 S HA -0.078 4.397 4.470 0.009 0.000 0.228 231 S C 1.926 176.573 174.600 0.078 0.000 1.027 231 S CA 0.997 59.251 58.200 0.089 0.000 0.991 231 S CB -0.101 63.220 63.200 0.201 0.000 0.823 231 S HN 0.231 nan 8.310 nan 0.000 0.469 232 I N 1.680 122.276 120.570 0.043 0.000 2.233 232 I HA -0.151 4.024 4.170 0.009 0.000 0.243 232 I C 1.907 178.072 176.117 0.080 0.000 1.093 232 I CA 1.057 62.381 61.300 0.040 0.000 1.380 232 I CB -0.387 37.598 38.000 -0.025 0.000 1.067 232 I HN 0.133 nan 8.210 nan 0.000 0.413 233 D N 1.338 121.760 120.400 0.035 0.000 2.144 233 D HA -0.122 4.523 4.640 0.009 0.000 0.199 233 D C 2.153 178.474 176.300 0.036 0.000 0.984 233 D CA 1.400 55.419 54.000 0.033 0.000 0.834 233 D CB -0.164 40.638 40.800 0.004 0.000 0.955 233 D HN 0.321 nan 8.370 nan 0.000 0.465 234 A N 0.438 123.280 122.820 0.036 0.000 2.216 234 A HA -0.036 4.289 4.320 0.009 0.000 0.214 234 A C 2.117 179.725 177.584 0.039 0.000 1.160 234 A CA 0.299 52.356 52.037 0.033 0.000 0.725 234 A CB -0.682 18.342 19.000 0.039 0.000 0.784 234 A HN 0.223 nan 8.150 nan 0.000 0.472 235 L N -0.742 120.518 121.223 0.062 0.000 2.456 235 L HA -0.098 4.247 4.340 0.009 0.000 0.224 235 L C 1.380 178.272 176.870 0.037 0.000 1.148 235 L CA 0.683 55.562 54.840 0.066 0.000 0.825 235 L CB -0.155 41.977 42.059 0.121 0.000 0.937 235 L HN 0.245 nan 8.230 nan 0.000 0.450 236 K N -0.484 119.933 120.400 0.029 0.000 2.374 236 K HA 0.197 4.522 4.320 0.009 0.000 0.196 236 K C 0.089 176.689 176.600 0.000 0.000 1.023 236 K CA 0.025 56.321 56.287 0.014 0.000 1.103 236 K CB -0.313 32.197 32.500 0.017 0.000 0.848 236 K HN 0.423 nan 8.250 nan 0.000 0.528 237 N N 0.000 118.697 118.700 -0.004 0.000 1.763 237 N HA 0.000 4.745 4.740 0.009 0.000 0.220 237 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 237 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667