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 3b5p_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXEFNHLTKQ LNQLLAQDYV AFSITENPVV QXLSQASFAQ IAYVXQQYSI DATA SEQUENCE FPKELVGFTE LARRKALGAG WNGVAQELQE NIDEEXGSTT GGISHYTLLA DATA SEQUENCE DGLEEGLGVA VKNTXPSVAT SKLLRTVLSL FDRQVDYVLG ATYAIEATSI DATA SEQUENCE PELTLIVKLV EWLHEGAIPK DLQYFFSKHL DEWXIEHEAG LRTSVAAYIQ DATA SEQUENCE PEEFGEFAAG FRAXIDAXQV WWQELAQEAI S 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 0 G C 0.000 174.927 174.900 0.045 0.000 0.946 0 G CA 0.000 45.117 45.100 0.028 0.000 0.502 3 F N 2.917 122.826 119.950 -0.069 0.000 2.186 3 F HA -0.019 4.499 4.527 -0.016 0.000 0.299 3 F C 1.699 177.284 175.800 -0.360 0.000 1.090 3 F CA 1.595 59.345 58.000 -0.416 0.000 1.307 3 F CB -0.055 38.735 39.000 -0.350 0.000 1.019 3 F HN -0.045 nan 8.300 nan 0.000 0.489 4 N N -0.619 117.950 118.700 -0.218 0.000 2.166 4 N HA -0.226 4.504 4.740 -0.016 0.000 0.186 4 N C 2.109 177.482 175.510 -0.229 0.000 1.019 4 N CA 1.447 54.348 53.050 -0.248 0.000 0.856 4 N CB -0.881 37.553 38.487 -0.089 0.000 0.993 4 N HN 0.472 nan 8.380 nan 0.000 0.426 5 H N -0.019 118.916 119.070 -0.225 0.000 2.353 5 H HA -0.077 4.469 4.556 -0.016 0.000 0.300 5 H C 1.986 177.159 175.328 -0.258 0.000 1.090 5 H CA 1.100 57.041 56.048 -0.178 0.000 1.327 5 H CB -0.002 29.710 29.762 -0.084 0.000 1.383 5 H HN 0.111 nan 8.280 nan 0.000 0.508 6 L N 1.018 121.990 121.223 -0.419 0.000 2.027 6 L HA -0.137 4.193 4.340 -0.016 0.000 0.206 6 L C 2.856 179.371 176.870 -0.592 0.000 1.074 6 L CA 2.330 56.843 54.840 -0.544 0.000 0.745 6 L CB -0.925 40.653 42.059 -0.802 0.000 0.898 6 L HN 0.408 nan 8.230 nan 0.000 0.433 7 T N -2.988 111.105 114.554 -0.768 0.000 2.821 7 T HA -0.248 4.093 4.350 -0.016 0.000 0.267 7 T C 1.983 176.475 174.700 -0.347 0.000 1.046 7 T CA 1.521 63.236 62.100 -0.641 0.000 1.139 7 T CB -0.487 67.865 68.868 -0.858 0.000 0.871 7 T HN 0.370 nan 8.240 nan 0.000 0.454 8 K N 0.988 121.196 120.400 -0.320 0.000 2.063 8 K HA -0.164 4.146 4.320 -0.016 0.000 0.208 8 K C 2.655 179.121 176.600 -0.223 0.000 1.048 8 K CA 1.501 57.659 56.287 -0.215 0.000 0.928 8 K CB -0.196 32.193 32.500 -0.186 0.000 0.713 8 K HN 0.496 nan 8.250 nan 0.000 0.442 9 Q N 0.373 119.990 119.800 -0.306 0.000 2.084 9 Q HA -0.143 4.187 4.340 -0.016 0.000 0.202 9 Q C 2.237 178.109 176.000 -0.214 0.000 0.978 9 Q CA 1.593 57.244 55.803 -0.254 0.000 0.844 9 Q CB -0.100 28.461 28.738 -0.294 0.000 0.898 9 Q HN 0.330 nan 8.270 nan 0.000 0.426 10 L N 0.745 121.773 121.223 -0.325 0.000 2.046 10 L HA -0.217 4.113 4.340 -0.016 0.000 0.208 10 L C 2.107 178.808 176.870 -0.280 0.000 1.077 10 L CA 0.840 55.386 54.840 -0.491 0.000 0.747 10 L CB -0.574 40.831 42.059 -1.091 0.000 0.896 10 L HN 0.302 nan 8.230 nan 0.000 0.432 11 N N -0.103 118.498 118.700 -0.164 0.000 2.120 11 N HA -0.209 4.522 4.740 -0.016 0.000 0.188 11 N C 1.903 177.409 175.510 -0.007 0.000 1.024 11 N CA 1.320 54.357 53.050 -0.022 0.000 0.852 11 N CB -0.169 38.308 38.487 -0.016 0.000 1.003 11 N HN 0.487 nan 8.380 nan 0.000 0.424 12 Q N 0.452 120.231 119.800 -0.036 0.000 2.084 12 Q HA -0.119 4.211 4.340 -0.016 0.000 0.202 12 Q C 2.178 178.200 176.000 0.037 0.000 0.978 12 Q CA 0.867 56.665 55.803 -0.009 0.000 0.844 12 Q CB -0.162 28.553 28.738 -0.037 0.000 0.898 12 Q HN 0.224 nan 8.270 nan 0.000 0.426 13 L N 0.714 121.964 121.223 0.044 0.000 2.012 13 L HA -0.198 4.133 4.340 -0.016 0.000 0.210 13 L C 2.089 179.096 176.870 0.229 0.000 1.073 13 L CA 1.489 56.409 54.840 0.133 0.000 0.748 13 L CB -0.668 41.468 42.059 0.128 0.000 0.891 13 L HN 0.250 nan 8.230 nan 0.000 0.431 14 L N 0.171 121.482 121.223 0.148 0.000 2.012 14 L HA -0.100 4.231 4.340 -0.016 0.000 0.210 14 L C 2.447 179.421 176.870 0.173 0.000 1.073 14 L CA 2.252 57.143 54.840 0.085 0.000 0.748 14 L CB -1.275 40.774 42.059 -0.017 0.000 0.891 14 L HN 0.299 nan 8.230 nan 0.000 0.431 15 A N -1.467 121.420 122.820 0.112 0.000 1.968 15 A HA -0.153 4.158 4.320 -0.016 0.000 0.217 15 A C 2.152 179.802 177.584 0.110 0.000 1.169 15 A CA 1.537 53.631 52.037 0.096 0.000 0.638 15 A CB -0.366 18.662 19.000 0.048 0.000 0.812 15 A HN 0.683 nan 8.150 nan 0.000 0.446 16 Q N -1.301 118.571 119.800 0.120 0.000 2.339 16 Q HA 0.003 4.334 4.340 -0.016 0.000 0.205 16 Q C 0.436 176.499 176.000 0.105 0.000 0.925 16 Q CA 0.963 56.821 55.803 0.092 0.000 0.898 16 Q CB 0.316 29.094 28.738 0.068 0.000 1.013 16 Q HN 0.465 nan 8.270 nan 0.000 0.504 17 D N -1.370 119.142 120.400 0.187 0.000 2.433 17 D HA 0.074 4.704 4.640 -0.016 0.000 0.211 17 D C -0.893 175.362 176.300 -0.075 0.000 1.114 17 D CA 0.253 54.299 54.000 0.077 0.000 0.837 17 D CB 0.669 41.516 40.800 0.078 0.000 0.984 17 D HN 0.070 nan 8.370 nan 0.000 0.505 18 Y N 0.632 120.989 120.300 0.097 0.000 2.376 18 Y HA 0.148 4.689 4.550 -0.015 0.000 0.326 18 Y C 1.438 177.363 175.900 0.043 0.000 0.970 18 Y CA -0.962 57.209 58.100 0.117 0.000 1.248 18 Y CB 1.566 40.205 38.460 0.298 0.000 1.117 18 Y HN -0.274 nan 8.280 nan 0.000 0.476 19 V N -0.047 119.874 119.914 0.011 0.000 2.759 19 V HA -0.183 3.927 4.120 -0.016 0.000 0.256 19 V C 1.884 177.871 176.094 -0.178 0.000 1.080 19 V CA 1.903 64.163 62.300 -0.067 0.000 1.101 19 V CB -0.846 30.923 31.823 -0.091 0.000 0.698 19 V HN 0.750 nan 8.190 nan 0.000 0.477 20 A N 0.123 122.766 122.820 -0.296 0.000 2.015 20 A HA 0.036 4.346 4.320 -0.016 0.000 0.219 20 A C 1.751 178.799 177.584 -0.895 0.000 1.163 20 A CA 1.770 53.409 52.037 -0.663 0.000 0.646 20 A CB -0.728 17.809 19.000 -0.771 0.000 0.806 20 A HN 0.625 nan 8.150 nan 0.000 0.448 21 F N -0.298 119.581 119.950 -0.119 0.000 2.695 21 F HA 0.272 4.789 4.527 -0.016 0.000 0.303 21 F C 1.256 176.980 175.800 -0.126 0.000 1.091 21 F CA -0.056 57.866 58.000 -0.131 0.000 1.300 21 F CB -0.088 38.886 39.000 -0.044 0.000 1.071 21 F HN 0.064 nan 8.300 nan 0.000 0.578 22 S N 0.693 116.370 115.700 -0.039 0.000 2.545 22 S HA 0.195 4.655 4.470 -0.016 0.000 0.275 22 S C 1.206 175.732 174.600 -0.123 0.000 1.299 22 S CA -0.502 57.666 58.200 -0.052 0.000 1.048 22 S CB 0.573 63.744 63.200 -0.049 0.000 0.938 22 S HN 0.207 nan 8.310 nan 0.000 0.496 23 I N 5.024 125.537 120.570 -0.095 0.000 2.676 23 I HA -0.033 4.127 4.170 -0.016 0.000 0.259 23 I C 2.111 178.156 176.117 -0.120 0.000 1.194 23 I CA 2.023 63.253 61.300 -0.117 0.000 1.473 23 I CB -0.457 37.493 38.000 -0.083 0.000 1.096 23 I HN 0.942 nan 8.210 nan 0.000 0.443 24 T N -4.102 110.394 114.554 -0.098 0.000 3.034 24 T HA 0.150 4.490 4.350 -0.016 0.000 0.248 24 T C 1.467 176.105 174.700 -0.102 0.000 1.040 24 T CA 0.233 62.280 62.100 -0.088 0.000 1.107 24 T CB -0.267 68.566 68.868 -0.058 0.000 0.932 24 T HN 0.342 nan 8.240 nan 0.000 0.474 25 E N 1.573 121.708 120.200 -0.109 0.000 2.474 25 E HA 0.186 4.527 4.350 -0.016 0.000 0.195 25 E C 0.420 176.925 176.600 -0.157 0.000 1.039 25 E CA -0.423 55.910 56.400 -0.111 0.000 0.881 25 E CB 0.171 29.822 29.700 -0.082 0.000 0.970 25 E HN 0.455 nan 8.360 nan 0.000 0.486 26 N N 2.592 121.159 118.700 -0.222 0.000 2.412 26 N HA -0.038 4.693 4.740 -0.016 0.000 0.254 26 N C -1.534 173.833 175.510 -0.238 0.000 1.232 26 N CA -0.877 51.980 53.050 -0.322 0.000 0.880 26 N CB 1.104 39.299 38.487 -0.487 0.000 1.076 26 N HN -0.101 nan 8.380 nan 0.000 0.458 27 P HA -0.090 nan 4.420 nan 0.000 0.219 27 P C 1.504 178.738 177.300 -0.109 0.000 1.150 27 P CA 0.690 63.719 63.100 -0.118 0.000 0.814 27 P CB 0.311 31.967 31.700 -0.074 0.000 0.787 28 V N 0.325 120.179 119.914 -0.099 0.000 2.307 28 V HA -0.176 3.934 4.120 -0.016 0.000 0.245 28 V C 2.819 178.798 176.094 -0.191 0.000 1.045 28 V CA 1.624 63.862 62.300 -0.103 0.000 1.024 28 V CB -1.152 30.680 31.823 0.014 0.000 0.651 28 V HN -0.059 nan 8.190 nan 0.000 0.449 29 V N -0.792 118.985 119.914 -0.228 0.000 2.343 29 V HA -0.218 3.893 4.120 -0.016 0.000 0.247 29 V C 1.547 177.530 176.094 -0.185 0.000 1.051 29 V CA 1.318 63.478 62.300 -0.234 0.000 1.036 29 V CB -0.554 31.134 31.823 -0.225 0.000 0.654 29 V HN 0.582 nan 8.190 nan 0.000 0.451 33 S N -0.175 115.537 115.700 0.020 0.000 2.442 33 S HA -0.131 4.329 4.470 -0.016 0.000 0.236 33 S C 1.362 176.022 174.600 0.101 0.000 1.007 33 S CA 0.911 59.177 58.200 0.110 0.000 0.965 33 S CB -0.068 63.170 63.200 0.063 0.000 0.773 33 S HN 0.415 nan 8.310 nan 0.000 0.504 34 Q N 0.738 120.565 119.800 0.044 0.000 2.282 34 Q HA 0.509 4.839 4.340 -0.016 0.000 0.206 34 Q C 0.358 176.389 176.000 0.052 0.000 0.878 34 Q CA 0.348 56.175 55.803 0.039 0.000 0.944 34 Q CB 0.563 29.301 28.738 0.001 0.000 1.100 34 Q HN 0.698 nan 8.270 nan 0.000 0.509 35 A N 1.283 124.151 122.820 0.080 0.000 2.325 35 A HA 0.599 4.909 4.320 -0.016 0.000 0.333 35 A C 0.295 178.051 177.584 0.288 0.000 1.155 35 A CA -0.454 51.637 52.037 0.090 0.000 0.814 35 A CB 0.894 19.839 19.000 -0.093 0.000 1.206 35 A HN 0.181 nan 8.150 nan 0.000 0.482 36 S N 0.735 116.584 115.700 0.248 0.000 2.652 36 S HA 0.422 4.883 4.470 -0.016 0.000 0.270 36 S C 0.802 175.674 174.600 0.454 0.000 1.243 36 S CA -0.147 58.246 58.200 0.321 0.000 0.999 36 S CB 0.310 63.632 63.200 0.204 0.000 0.973 36 S HN 0.885 nan 8.310 nan 0.000 0.544 37 F N 1.681 121.797 119.950 0.275 0.000 2.087 37 F HA -0.176 4.342 4.527 -0.016 0.000 0.299 37 F C 2.482 178.421 175.800 0.233 0.000 1.100 37 F CA 2.287 60.448 58.000 0.269 0.000 1.226 37 F CB -0.925 38.142 39.000 0.113 0.000 0.983 37 F HN 0.758 nan 8.300 nan 0.000 0.479 38 A N -0.516 122.523 122.820 0.366 0.000 1.969 38 A HA -0.211 4.099 4.320 -0.016 0.000 0.218 38 A C 2.089 179.760 177.584 0.145 0.000 1.169 38 A CA 1.707 53.892 52.037 0.247 0.000 0.635 38 A CB -0.740 18.386 19.000 0.210 0.000 0.810 38 A HN 0.624 nan 8.150 nan 0.000 0.445 39 Q N -0.755 119.117 119.800 0.120 0.000 2.123 39 Q HA -0.060 4.271 4.340 -0.016 0.000 0.199 39 Q C 1.808 177.853 176.000 0.076 0.000 0.966 39 Q CA 1.054 56.896 55.803 0.065 0.000 0.845 39 Q CB -0.145 28.606 28.738 0.021 0.000 0.907 39 Q HN 0.578 nan 8.270 nan 0.000 0.439 40 I N 0.437 121.025 120.570 0.030 0.000 2.500 40 I HA -0.114 4.046 4.170 -0.016 0.000 0.252 40 I C 2.255 178.358 176.117 -0.022 0.000 1.142 40 I CA 0.861 62.139 61.300 -0.036 0.000 1.451 40 I CB -1.470 36.458 38.000 -0.120 0.000 1.093 40 I HN 0.085 nan 8.210 nan 0.000 0.430 41 A N 0.400 123.174 122.820 -0.076 0.000 1.908 41 A HA -0.293 4.018 4.320 -0.016 0.000 0.218 41 A C 2.376 180.002 177.584 0.070 0.000 1.181 41 A CA 1.619 53.620 52.037 -0.060 0.000 0.627 41 A CB -1.172 17.780 19.000 -0.081 0.000 0.818 41 A HN 0.484 nan 8.150 nan 0.000 0.445 42 Y N 0.642 120.941 120.300 -0.002 0.000 2.224 42 Y HA -0.040 4.501 4.550 -0.015 0.000 0.289 42 Y C 1.198 177.108 175.900 0.017 0.000 1.146 42 Y CA 1.040 59.149 58.100 0.016 0.000 1.182 42 Y CB -0.476 37.989 38.460 0.008 0.000 0.983 42 Y HN 0.096 nan 8.280 nan 0.000 0.524 46 Q N 0.331 120.083 119.800 -0.080 0.000 2.079 46 Q HA -0.117 4.213 4.340 -0.016 0.000 0.200 46 Q C 1.720 177.835 176.000 0.192 0.000 0.974 46 Q CA 1.650 57.450 55.803 -0.005 0.000 0.840 46 Q CB -0.242 28.428 28.738 -0.114 0.000 0.898 46 Q HN 0.427 nan 8.270 nan 0.000 0.430 47 Y N 2.165 122.561 120.300 0.161 0.000 2.114 47 Y HA -0.295 4.247 4.550 -0.013 0.000 0.282 47 Y C 2.475 178.432 175.900 0.095 0.000 1.165 47 Y CA 2.185 60.380 58.100 0.159 0.000 1.148 47 Y CB -0.529 38.041 38.460 0.184 0.000 0.972 47 Y HN 0.215 nan 8.280 nan 0.000 0.504 48 S N -0.162 115.558 115.700 0.032 0.000 2.465 48 S HA -0.216 4.244 4.470 -0.016 0.000 0.241 48 S C 1.900 176.498 174.600 -0.004 0.000 1.000 48 S CA 1.540 59.747 58.200 0.012 0.000 0.964 48 S CB -1.171 62.124 63.200 0.159 0.000 0.763 48 S HN 0.605 nan 8.310 nan 0.000 0.512 49 I N -0.348 120.183 120.570 -0.065 0.000 2.546 49 I HA -0.031 4.129 4.170 -0.016 0.000 0.255 49 I C 2.190 178.217 176.117 -0.150 0.000 1.163 49 I CA 1.022 62.263 61.300 -0.099 0.000 1.457 49 I CB -0.331 37.630 38.000 -0.065 0.000 1.092 49 I HN 0.275 nan 8.210 nan 0.000 0.434 50 F N 2.755 122.475 119.950 -0.382 0.000 2.098 50 F HA -0.033 4.488 4.527 -0.011 0.000 0.294 50 F C -0.510 175.154 175.800 -0.228 0.000 1.107 50 F CA 1.210 58.997 58.000 -0.355 0.000 1.234 50 F CB -1.577 37.108 39.000 -0.524 0.000 1.002 50 F HN -0.022 nan 8.300 nan 0.000 0.472 51 P HA -0.253 nan 4.420 nan 0.000 0.216 51 P C 1.349 178.573 177.300 -0.128 0.000 1.150 51 P CA 1.941 65.005 63.100 -0.059 0.000 0.843 51 P CB -0.248 31.529 31.700 0.128 0.000 0.787 52 K N 0.022 120.263 120.400 -0.264 0.000 2.097 52 K HA -0.149 4.161 4.320 -0.016 0.000 0.206 52 K C 1.589 177.897 176.600 -0.487 0.000 1.049 52 K CA 1.219 57.110 56.287 -0.661 0.000 0.933 52 K CB -0.048 31.921 32.500 -0.884 0.000 0.717 52 K HN -0.001 nan 8.250 nan 0.000 0.442 53 E N 0.389 120.322 120.200 -0.446 0.000 2.474 53 E HA -0.050 4.291 4.350 -0.016 0.000 0.195 53 E C 1.516 177.771 176.600 -0.574 0.000 1.039 53 E CA 0.022 56.100 56.400 -0.536 0.000 0.881 53 E CB 0.337 29.712 29.700 -0.541 0.000 0.970 53 E HN 0.211 nan 8.360 nan 0.000 0.486 54 L N 0.598 121.563 121.223 -0.429 0.000 2.056 54 L HA -0.093 4.237 4.340 -0.016 0.000 0.207 54 L C 2.071 178.817 176.870 -0.206 0.000 1.078 54 L CA 1.255 55.904 54.840 -0.320 0.000 0.749 54 L CB -0.506 41.411 42.059 -0.236 0.000 0.901 54 L HN -0.119 nan 8.230 nan 0.000 0.433 55 V N 0.133 119.928 119.914 -0.199 0.000 2.343 55 V HA -0.227 3.883 4.120 -0.016 0.000 0.247 55 V C 2.593 178.578 176.094 -0.181 0.000 1.051 55 V CA 1.805 64.018 62.300 -0.144 0.000 1.036 55 V CB -1.448 30.301 31.823 -0.124 0.000 0.654 55 V HN 0.638 nan 8.190 nan 0.000 0.451 56 G N -0.702 107.911 108.800 -0.311 0.000 2.421 56 G HA2 -0.247 3.703 3.960 -0.016 0.000 0.216 56 G HA3 -0.247 3.703 3.960 -0.016 0.000 0.216 56 G C 1.410 176.091 174.900 -0.366 0.000 1.171 56 G CA 0.917 45.790 45.100 -0.378 0.000 0.775 56 G HN 0.447 nan 8.290 nan 0.000 0.543 57 F N 1.611 121.356 119.950 -0.342 0.000 2.134 57 F HA -0.023 4.495 4.527 -0.015 0.000 0.299 57 F C 3.080 178.766 175.800 -0.190 0.000 1.097 57 F CA 1.504 59.198 58.000 -0.509 0.000 1.264 57 F CB -1.068 37.449 39.000 -0.805 0.000 1.001 57 F HN 0.045 nan 8.300 nan 0.000 0.479 58 T N -0.940 113.664 114.554 0.082 0.000 2.867 58 T HA -0.202 4.139 4.350 -0.016 0.000 0.268 58 T C 1.777 176.547 174.700 0.117 0.000 1.057 58 T CA 1.507 63.693 62.100 0.142 0.000 1.136 58 T CB -0.228 68.686 68.868 0.077 0.000 0.874 58 T HN 0.138 nan 8.240 nan 0.000 0.466 59 E N 1.168 121.393 120.200 0.041 0.000 2.106 59 E HA 0.005 4.345 4.350 -0.016 0.000 0.192 59 E C 1.948 178.589 176.600 0.068 0.000 0.984 59 E CA 0.810 57.226 56.400 0.027 0.000 0.806 59 E CB -0.547 29.135 29.700 -0.029 0.000 0.750 59 E HN 0.460 nan 8.360 nan 0.000 0.458 60 L N -0.165 121.126 121.223 0.114 0.000 2.093 60 L HA -0.094 4.236 4.340 -0.016 0.000 0.208 60 L C 2.494 179.514 176.870 0.249 0.000 1.085 60 L CA 1.113 56.069 54.840 0.194 0.000 0.755 60 L CB -0.554 41.671 42.059 0.278 0.000 0.904 60 L HN 0.208 nan 8.230 nan 0.000 0.435 61 A N -0.048 122.982 122.820 0.349 0.000 1.902 61 A HA -0.234 4.077 4.320 -0.016 0.000 0.217 61 A C 2.448 180.086 177.584 0.090 0.000 1.181 61 A CA 1.631 53.788 52.037 0.200 0.000 0.623 61 A CB -0.552 18.603 19.000 0.258 0.000 0.818 61 A HN 0.324 nan 8.150 nan 0.000 0.443 62 R N -0.432 120.124 120.500 0.094 0.000 2.081 62 R HA -0.112 4.219 4.340 -0.016 0.000 0.235 62 R C 2.385 178.696 176.300 0.019 0.000 1.131 62 R CA 1.488 57.618 56.100 0.051 0.000 0.960 62 R CB -0.217 30.111 30.300 0.046 0.000 0.856 62 R HN 0.522 nan 8.270 nan 0.000 0.436 63 R N 0.087 120.601 120.500 0.024 0.000 2.092 63 R HA -0.063 4.267 4.340 -0.016 0.000 0.231 63 R C 2.256 178.537 176.300 -0.032 0.000 1.119 63 R CA 0.966 57.066 56.100 0.000 0.000 0.970 63 R CB -0.110 30.196 30.300 0.011 0.000 0.864 63 R HN 0.086 nan 8.270 nan 0.000 0.440 64 K N 0.720 121.097 120.400 -0.038 0.000 2.057 64 K HA -0.080 4.230 4.320 -0.016 0.000 0.207 64 K C 2.105 178.589 176.600 -0.193 0.000 1.049 64 K CA 1.421 57.641 56.287 -0.113 0.000 0.931 64 K CB -0.345 32.078 32.500 -0.129 0.000 0.714 64 K HN 0.141 nan 8.250 nan 0.000 0.440 65 A N 1.663 124.394 122.820 -0.148 0.000 1.865 65 A HA -0.155 4.155 4.320 -0.016 0.000 0.217 65 A C 2.386 179.893 177.584 -0.128 0.000 1.191 65 A CA 1.386 53.327 52.037 -0.159 0.000 0.623 65 A CB -0.795 18.200 19.000 -0.009 0.000 0.826 65 A HN 0.194 nan 8.150 nan 0.000 0.444 66 L N -0.642 120.540 121.223 -0.068 0.000 2.013 66 L HA -0.198 4.133 4.340 -0.016 0.000 0.212 66 L C 2.842 179.674 176.870 -0.063 0.000 1.073 66 L CA 1.310 56.123 54.840 -0.046 0.000 0.753 66 L CB -0.924 41.120 42.059 -0.025 0.000 0.890 66 L HN 0.517 nan 8.230 nan 0.000 0.432 67 G N -0.701 108.048 108.800 -0.085 0.000 2.450 67 G HA2 -0.219 3.731 3.960 -0.016 0.000 0.220 67 G HA3 -0.219 3.731 3.960 -0.016 0.000 0.220 67 G C 1.533 176.367 174.900 -0.110 0.000 1.130 67 G CA 0.757 45.805 45.100 -0.086 0.000 0.760 67 G HN 0.499 nan 8.290 nan 0.000 0.557 68 A N -0.401 122.302 122.820 -0.195 0.000 2.251 68 A HA 0.477 4.787 4.320 -0.016 0.000 0.209 68 A C 2.018 179.589 177.584 -0.023 0.000 1.187 68 A CA 1.214 53.119 52.037 -0.221 0.000 0.823 68 A CB -0.400 18.199 19.000 -0.669 0.000 0.846 68 A HN 1.561 nan 8.150 nan 0.000 0.486 69 G N -2.411 106.385 108.800 -0.006 0.000 2.153 69 G HA2 -0.248 3.703 3.960 -0.016 0.000 0.252 69 G HA3 -0.248 3.703 3.960 -0.016 0.000 0.252 69 G C -0.219 174.686 174.900 0.009 0.000 0.994 69 G CA 0.267 45.398 45.100 0.051 0.000 0.698 69 G HN 0.444 nan 8.290 nan 0.000 0.521 70 W N 1.610 122.618 121.300 -0.486 0.000 1.664 70 W HA 0.476 5.130 4.660 -0.010 0.000 0.428 70 W C 0.972 177.083 176.519 -0.680 0.000 0.726 70 W CA -1.374 55.311 57.345 -1.101 0.000 1.774 70 W CB -0.660 28.357 29.460 -0.739 0.000 1.801 70 W HN 0.093 nan 8.180 nan 0.000 0.243 71 N N 0.451 118.993 118.700 -0.264 0.000 2.216 71 N HA -0.109 4.622 4.740 -0.016 0.000 0.183 71 N C 2.086 177.649 175.510 0.088 0.000 1.017 71 N CA 1.487 54.538 53.050 0.002 0.000 0.861 71 N CB -0.515 38.016 38.487 0.074 0.000 0.986 71 N HN 0.443 nan 8.380 nan 0.000 0.428 72 G N 0.710 109.651 108.800 0.236 0.000 2.432 72 G HA2 -0.146 3.805 3.960 -0.016 0.000 0.219 72 G HA3 -0.146 3.805 3.960 -0.016 0.000 0.219 72 G C 1.647 176.656 174.900 0.181 0.000 1.135 72 G CA 0.637 45.885 45.100 0.248 0.000 0.767 72 G HN 0.197 nan 8.290 nan 0.000 0.550 73 V N 1.164 121.181 119.914 0.173 0.000 2.488 73 V HA 0.012 4.123 4.120 -0.016 0.000 0.246 73 V C 3.233 179.392 176.094 0.110 0.000 1.046 73 V CA 1.659 64.056 62.300 0.162 0.000 1.053 73 V CB -0.561 31.408 31.823 0.244 0.000 0.679 73 V HN 0.434 nan 8.190 nan 0.000 0.458 74 A N -0.199 122.666 122.820 0.075 0.000 1.972 74 A HA -0.278 4.033 4.320 -0.016 0.000 0.219 74 A C 2.174 179.787 177.584 0.048 0.000 1.169 74 A CA 2.120 54.188 52.037 0.050 0.000 0.635 74 A CB -0.449 18.567 19.000 0.027 0.000 0.810 74 A HN 0.536 nan 8.150 nan 0.000 0.446 75 Q N -0.109 119.724 119.800 0.054 0.000 2.079 75 Q HA -0.165 4.166 4.340 -0.016 0.000 0.200 75 Q C 1.919 177.942 176.000 0.039 0.000 0.974 75 Q CA 2.095 57.925 55.803 0.045 0.000 0.840 75 Q CB -0.292 28.476 28.738 0.050 0.000 0.898 75 Q HN 0.604 nan 8.270 nan 0.000 0.430 76 E N -0.130 120.100 120.200 0.049 0.000 2.077 76 E HA -0.145 4.196 4.350 -0.016 0.000 0.193 76 E C 1.800 178.407 176.600 0.013 0.000 0.989 76 E CA 1.410 57.827 56.400 0.029 0.000 0.800 76 E CB -0.374 29.356 29.700 0.050 0.000 0.746 76 E HN 0.495 nan 8.360 nan 0.000 0.452 77 L N 0.068 121.315 121.223 0.041 0.000 2.083 77 L HA -0.193 4.138 4.340 -0.016 0.000 0.209 77 L C 2.639 179.525 176.870 0.026 0.000 1.083 77 L CA 1.352 56.218 54.840 0.043 0.000 0.752 77 L CB -0.442 41.661 42.059 0.073 0.000 0.899 77 L HN 0.230 nan 8.230 nan 0.000 0.433 78 Q N 0.703 120.517 119.800 0.024 0.000 2.050 78 Q HA -0.228 4.102 4.340 -0.016 0.000 0.202 78 Q C 1.962 177.967 176.000 0.008 0.000 0.980 78 Q CA 1.772 57.584 55.803 0.015 0.000 0.840 78 Q CB -0.058 28.690 28.738 0.016 0.000 0.898 78 Q HN 0.450 nan 8.270 nan 0.000 0.424 79 E N -0.375 119.828 120.200 0.005 0.000 2.118 79 E HA -0.187 4.154 4.350 -0.016 0.000 0.195 79 E C 1.755 178.353 176.600 -0.003 0.000 0.992 79 E CA 1.118 57.519 56.400 0.001 0.000 0.804 79 E CB -0.113 29.584 29.700 -0.005 0.000 0.741 79 E HN 0.410 nan 8.360 nan 0.000 0.458 80 N N 0.927 119.612 118.700 -0.024 0.000 2.084 80 N HA -0.122 4.609 4.740 -0.016 0.000 0.190 80 N C 1.903 177.429 175.510 0.026 0.000 1.030 80 N CA 0.923 53.973 53.050 -0.000 0.000 0.849 80 N CB -0.317 38.155 38.487 -0.024 0.000 1.012 80 N HN 0.155 nan 8.380 nan 0.000 0.423 81 I N 1.271 121.847 120.570 0.010 0.000 2.194 81 I HA -0.293 3.868 4.170 -0.016 0.000 0.246 81 I C 1.464 177.566 176.117 -0.025 0.000 1.093 81 I CA 1.320 62.614 61.300 -0.009 0.000 1.355 81 I CB -0.261 37.734 38.000 -0.008 0.000 1.046 81 I HN 0.061 nan 8.210 nan 0.000 0.413 82 D N 0.601 120.994 120.400 -0.012 0.000 2.097 82 D HA -0.167 4.464 4.640 -0.016 0.000 0.195 82 D C 2.109 178.395 176.300 -0.024 0.000 0.989 82 D CA 1.186 55.179 54.000 -0.011 0.000 0.827 82 D CB -0.244 40.559 40.800 0.005 0.000 0.966 82 D HN 0.408 nan 8.370 nan 0.000 0.456 83 E N 0.759 120.949 120.200 -0.016 0.000 2.038 83 E HA -0.119 4.221 4.350 -0.016 0.000 0.195 83 E C 0.822 177.246 176.600 -0.294 0.000 1.000 83 E CA 0.749 57.123 56.400 -0.044 0.000 0.803 83 E CB 0.000 29.737 29.700 0.061 0.000 0.750 83 E HN 0.402 nan 8.360 nan 0.000 0.448 87 S N -0.118 115.610 115.700 0.046 0.000 2.387 87 S HA -0.115 4.345 4.470 -0.016 0.000 0.226 87 S C 2.228 176.870 174.600 0.071 0.000 1.026 87 S CA 2.169 60.398 58.200 0.049 0.000 0.972 87 S CB -0.520 62.701 63.200 0.036 0.000 0.814 87 S HN 0.690 nan 8.310 nan 0.000 0.477 88 T N -0.528 114.085 114.554 0.098 0.000 3.129 88 T HA 0.150 4.491 4.350 -0.016 0.000 0.251 88 T C 1.207 175.995 174.700 0.147 0.000 1.117 88 T CA 0.796 62.965 62.100 0.114 0.000 1.034 88 T CB -0.275 68.665 68.868 0.120 0.000 0.968 88 T HN 0.630 nan 8.240 nan 0.000 0.526 89 T N -2.500 112.148 114.554 0.158 0.000 3.337 89 T HA 0.542 4.882 4.350 -0.016 0.000 0.299 89 T C 1.281 176.047 174.700 0.110 0.000 0.998 89 T CA 0.042 62.244 62.100 0.171 0.000 0.948 89 T CB -0.164 68.853 68.868 0.247 0.000 1.170 89 T HN 0.774 nan 8.240 nan 0.000 0.508 90 G N 0.628 109.478 108.800 0.083 0.000 2.256 90 G HA2 0.212 4.162 3.960 -0.016 0.000 0.272 90 G HA3 0.212 4.162 3.960 -0.016 0.000 0.272 90 G C 1.115 176.044 174.900 0.049 0.000 1.076 90 G CA 0.291 45.424 45.100 0.055 0.000 0.882 90 G HN 1.895 nan 8.290 nan 0.000 0.497 91 G N -1.673 107.160 108.800 0.054 0.000 2.159 91 G HA2 -0.186 3.765 3.960 -0.016 0.000 0.256 91 G HA3 -0.186 3.765 3.960 -0.016 0.000 0.256 91 G C 0.267 175.198 174.900 0.053 0.000 0.977 91 G CA 0.400 45.527 45.100 0.044 0.000 0.652 91 G HN 1.326 nan 8.290 nan 0.000 0.531 92 I N 2.424 123.040 120.570 0.076 0.000 2.304 92 I HA 0.395 4.556 4.170 -0.016 0.000 0.291 92 I C 1.247 177.450 176.117 0.143 0.000 1.018 92 I CA -0.693 60.661 61.300 0.090 0.000 1.260 92 I CB 0.650 38.700 38.000 0.083 0.000 1.390 92 I HN 0.382 nan 8.210 nan 0.000 0.475 93 S N 4.976 120.755 115.700 0.131 0.000 2.584 93 S HA 0.088 4.548 4.470 -0.016 0.000 0.270 93 S C 1.171 175.957 174.600 0.311 0.000 1.346 93 S CA -0.059 58.240 58.200 0.164 0.000 1.018 93 S CB 0.781 64.063 63.200 0.137 0.000 0.899 93 S HN 0.547 nan 8.310 nan 0.000 0.542 94 H N 0.757 119.965 119.070 0.230 0.000 2.352 94 H HA -0.074 4.474 4.556 -0.013 0.000 0.299 94 H C 1.636 177.076 175.328 0.187 0.000 1.097 94 H CA 2.160 58.419 56.048 0.351 0.000 1.311 94 H CB -0.884 29.169 29.762 0.485 0.000 1.377 94 H HN 0.891 nan 8.280 nan 0.000 0.504 95 Y N 1.487 121.891 120.300 0.174 0.000 2.128 95 Y HA -0.263 4.280 4.550 -0.012 0.000 0.284 95 Y C 2.396 178.272 175.900 -0.041 0.000 1.154 95 Y CA 2.105 60.219 58.100 0.023 0.000 1.149 95 Y CB -0.546 37.909 38.460 -0.009 0.000 0.976 95 Y HN 0.098 nan 8.280 nan 0.000 0.505 96 T N 1.607 116.138 114.554 -0.039 0.000 2.720 96 T HA -0.202 4.138 4.350 -0.016 0.000 0.268 96 T C 2.031 176.609 174.700 -0.204 0.000 1.037 96 T CA 1.870 63.881 62.100 -0.148 0.000 1.144 96 T CB -0.590 68.287 68.868 0.014 0.000 0.864 96 T HN 0.336 nan 8.240 nan 0.000 0.444 97 L N 0.236 121.389 121.223 -0.117 0.000 2.042 97 L HA -0.090 4.241 4.340 -0.016 0.000 0.210 97 L C 2.475 179.074 176.870 -0.452 0.000 1.076 97 L CA 0.907 55.644 54.840 -0.172 0.000 0.749 97 L CB -0.610 41.465 42.059 0.027 0.000 0.893 97 L HN 0.225 nan 8.230 nan 0.000 0.432 98 L N 0.099 120.902 121.223 -0.701 0.000 2.027 98 L HA -0.114 4.216 4.340 -0.016 0.000 0.206 98 L C 2.677 179.241 176.870 -0.510 0.000 1.074 98 L CA 1.974 56.316 54.840 -0.830 0.000 0.745 98 L CB -0.671 40.920 42.059 -0.780 0.000 0.898 98 L HN 0.128 nan 8.230 nan 0.000 0.433 99 A N -0.614 121.870 122.820 -0.559 0.000 1.865 99 A HA -0.254 4.057 4.320 -0.016 0.000 0.217 99 A C 2.018 179.430 177.584 -0.286 0.000 1.191 99 A CA 2.127 53.880 52.037 -0.473 0.000 0.623 99 A CB -1.002 17.579 19.000 -0.698 0.000 0.826 99 A HN 0.547 nan 8.150 nan 0.000 0.444 100 D N -0.574 119.667 120.400 -0.264 0.000 2.144 100 D HA -0.034 4.596 4.640 -0.016 0.000 0.200 100 D C 2.086 178.290 176.300 -0.160 0.000 0.978 100 D CA 1.345 55.242 54.000 -0.171 0.000 0.833 100 D CB -0.702 40.013 40.800 -0.142 0.000 0.961 100 D HN 0.431 nan 8.370 nan 0.000 0.470 101 G N 0.608 109.281 108.800 -0.212 0.000 2.418 101 G HA2 -0.195 3.756 3.960 -0.016 0.000 0.217 101 G HA3 -0.195 3.756 3.960 -0.016 0.000 0.217 101 G C 1.740 176.542 174.900 -0.164 0.000 1.158 101 G CA 0.327 45.306 45.100 -0.202 0.000 0.771 101 G HN 0.253 nan 8.290 nan 0.000 0.545 102 L N -0.142 120.984 121.223 -0.162 0.000 2.056 102 L HA 0.010 4.340 4.340 -0.016 0.000 0.207 102 L C 2.745 179.586 176.870 -0.049 0.000 1.078 102 L CA 1.458 56.245 54.840 -0.088 0.000 0.749 102 L CB -0.342 41.675 42.059 -0.070 0.000 0.901 102 L HN 0.331 nan 8.230 nan 0.000 0.433 103 E N 0.384 120.546 120.200 -0.063 0.000 2.028 103 E HA -0.217 4.124 4.350 -0.016 0.000 0.191 103 E C 2.013 178.602 176.600 -0.018 0.000 0.988 103 E CA 1.293 57.677 56.400 -0.027 0.000 0.799 103 E CB 0.153 29.830 29.700 -0.038 0.000 0.755 103 E HN 0.463 nan 8.360 nan 0.000 0.447 104 E N -0.687 119.487 120.200 -0.043 0.000 2.112 104 E HA -0.045 4.295 4.350 -0.016 0.000 0.190 104 E C 1.998 178.577 176.600 -0.035 0.000 0.979 104 E CA 0.701 57.080 56.400 -0.034 0.000 0.814 104 E CB 0.002 29.674 29.700 -0.046 0.000 0.762 104 E HN 0.371 nan 8.360 nan 0.000 0.460 105 G N 0.777 109.536 108.800 -0.068 0.000 2.396 105 G HA2 -0.128 3.823 3.960 -0.016 0.000 0.214 105 G HA3 -0.128 3.823 3.960 -0.016 0.000 0.214 105 G C 1.466 176.299 174.900 -0.112 0.000 1.166 105 G CA 0.307 45.339 45.100 -0.114 0.000 0.793 105 G HN 0.063 nan 8.290 nan 0.000 0.533 106 L N -0.697 120.510 121.223 -0.026 0.000 2.672 106 L HA 0.314 4.644 4.340 -0.016 0.000 0.236 106 L C 1.907 178.898 176.870 0.201 0.000 1.092 106 L CA 0.472 55.370 54.840 0.097 0.000 0.887 106 L CB 0.410 42.529 42.059 0.100 0.000 1.168 106 L HN 0.364 nan 8.230 nan 0.000 0.502 107 G N 1.163 110.036 108.800 0.122 0.000 2.143 107 G HA2 -0.236 3.715 3.960 -0.016 0.000 0.248 107 G HA3 -0.236 3.715 3.960 -0.016 0.000 0.248 107 G C 0.066 175.065 174.900 0.166 0.000 0.991 107 G CA 0.130 45.309 45.100 0.131 0.000 0.689 107 G HN 0.119 nan 8.290 nan 0.000 0.522 108 V N 1.095 121.090 119.914 0.135 0.000 2.294 108 V HA 0.714 4.824 4.120 -0.016 0.000 0.272 108 V C 0.766 176.892 176.094 0.053 0.000 1.027 108 V CA -0.346 62.021 62.300 0.111 0.000 0.823 108 V CB 1.100 32.968 31.823 0.075 0.000 1.030 108 V HN 1.024 nan 8.190 nan 0.000 0.457 109 A N 4.343 127.196 122.820 0.056 0.000 2.362 109 A HA 0.573 4.884 4.320 -0.016 0.000 0.276 109 A C 0.790 178.393 177.584 0.031 0.000 1.153 109 A CA 0.205 52.261 52.037 0.031 0.000 0.813 109 A CB 1.001 20.024 19.000 0.038 0.000 1.081 109 A HN 1.408 nan 8.150 nan 0.000 0.507 110 V N 0.368 120.290 119.914 0.013 0.000 3.548 110 V HA 0.188 4.298 4.120 -0.016 0.000 0.279 110 V C 1.386 177.522 176.094 0.069 0.000 1.446 110 V CA 0.638 62.959 62.300 0.035 0.000 1.023 110 V CB -0.559 31.279 31.823 0.025 0.000 0.820 110 V HN 0.781 nan 8.190 nan 0.000 0.438 111 K N 1.458 121.892 120.400 0.056 0.000 2.147 111 K HA -0.006 4.305 4.320 -0.016 0.000 0.205 111 K C 1.331 177.980 176.600 0.083 0.000 1.049 111 K CA 1.713 58.065 56.287 0.108 0.000 0.936 111 K CB -0.161 32.382 32.500 0.071 0.000 0.722 111 K HN 0.475 nan 8.250 nan 0.000 0.446 112 N N 0.416 119.148 118.700 0.053 0.000 2.270 112 N HA 0.007 4.738 4.740 -0.016 0.000 0.198 112 N C 0.024 175.554 175.510 0.033 0.000 1.117 112 N CA 0.285 53.357 53.050 0.037 0.000 0.845 112 N CB 0.403 38.909 38.487 0.032 0.000 0.980 112 N HN 0.071 nan 8.380 nan 0.000 0.486 116 S N -0.114 115.621 115.700 0.059 0.000 2.626 116 S HA 0.275 4.736 4.470 -0.016 0.000 0.257 116 S C 1.294 175.950 174.600 0.094 0.000 1.288 116 S CA 0.061 58.320 58.200 0.098 0.000 0.980 116 S CB 0.292 63.573 63.200 0.135 0.000 0.975 116 S HN 0.207 nan 8.310 nan 0.000 0.577 117 V N 1.481 121.447 119.914 0.087 0.000 2.287 117 V HA -0.184 3.927 4.120 -0.016 0.000 0.248 117 V C 3.068 179.213 176.094 0.085 0.000 1.053 117 V CA 2.390 64.732 62.300 0.070 0.000 1.027 117 V CB -1.962 29.891 31.823 0.051 0.000 0.646 117 V HN 0.993 nan 8.190 nan 0.000 0.447 118 A N -0.287 122.584 122.820 0.083 0.000 1.908 118 A HA -0.250 4.060 4.320 -0.016 0.000 0.218 118 A C 2.392 180.162 177.584 0.310 0.000 1.181 118 A CA 2.693 54.799 52.037 0.115 0.000 0.627 118 A CB -0.985 17.976 19.000 -0.066 0.000 0.818 118 A HN 0.523 nan 8.150 nan 0.000 0.445 119 T N -0.489 114.253 114.554 0.314 0.000 2.857 119 T HA -0.048 4.292 4.350 -0.016 0.000 0.266 119 T C 2.254 177.038 174.700 0.141 0.000 1.048 119 T CA 1.425 63.725 62.100 0.334 0.000 1.139 119 T CB -0.211 68.827 68.868 0.284 0.000 0.874 119 T HN 0.451 nan 8.240 nan 0.000 0.455 120 S N 0.976 116.743 115.700 0.111 0.000 2.368 120 S HA -0.078 4.382 4.470 -0.016 0.000 0.225 120 S C 2.011 176.656 174.600 0.075 0.000 1.030 120 S CA 1.118 59.362 58.200 0.074 0.000 0.999 120 S CB -0.196 63.039 63.200 0.059 0.000 0.844 120 S HN 0.491 nan 8.310 nan 0.000 0.459 121 K N 0.833 121.287 120.400 0.090 0.000 2.032 121 K HA -0.132 4.178 4.320 -0.016 0.000 0.209 121 K C 2.114 178.760 176.600 0.077 0.000 1.048 121 K CA 1.288 57.625 56.287 0.083 0.000 0.927 121 K CB -0.332 32.223 32.500 0.091 0.000 0.712 121 K HN 0.212 nan 8.250 nan 0.000 0.441 122 L N 1.424 122.699 121.223 0.087 0.000 2.042 122 L HA -0.145 4.185 4.340 -0.016 0.000 0.210 122 L C 1.937 178.808 176.870 0.002 0.000 1.076 122 L CA 1.555 56.397 54.840 0.003 0.000 0.749 122 L CB -0.355 41.600 42.059 -0.172 0.000 0.893 122 L HN 0.260 nan 8.230 nan 0.000 0.432 123 L N -1.029 120.223 121.223 0.048 0.000 2.017 123 L HA -0.196 4.134 4.340 -0.016 0.000 0.208 123 L C 2.785 179.721 176.870 0.109 0.000 1.073 123 L CA 1.324 56.236 54.840 0.121 0.000 0.745 123 L CB -0.564 41.569 42.059 0.124 0.000 0.894 123 L HN 0.217 nan 8.230 nan 0.000 0.432 124 R N -0.525 120.021 120.500 0.076 0.000 2.080 124 R HA -0.156 4.174 4.340 -0.016 0.000 0.236 124 R C 2.288 178.624 176.300 0.060 0.000 1.137 124 R CA 2.052 58.192 56.100 0.067 0.000 0.943 124 R CB -0.930 29.402 30.300 0.054 0.000 0.846 124 R HN 0.373 nan 8.270 nan 0.000 0.431 125 T N 1.016 115.598 114.554 0.048 0.000 2.635 125 T HA -0.143 4.198 4.350 -0.016 0.000 0.267 125 T C 2.067 176.791 174.700 0.039 0.000 1.040 125 T CA 1.665 63.792 62.100 0.046 0.000 1.156 125 T CB -0.377 68.515 68.868 0.040 0.000 0.863 125 T HN 0.003 nan 8.240 nan 0.000 0.430 126 V N 1.380 121.275 119.914 -0.033 0.000 2.332 126 V HA -0.130 3.981 4.120 -0.016 0.000 0.248 126 V C 2.433 178.488 176.094 -0.065 0.000 1.055 126 V CA 1.338 63.546 62.300 -0.153 0.000 1.038 126 V CB -0.669 30.812 31.823 -0.571 0.000 0.651 126 V HN 0.302 nan 8.190 nan 0.000 0.450 127 L N 0.882 122.117 121.223 0.020 0.000 2.201 127 L HA -0.093 4.238 4.340 -0.016 0.000 0.212 127 L C 2.684 179.655 176.870 0.168 0.000 1.105 127 L CA 2.284 57.224 54.840 0.168 0.000 0.775 127 L CB -0.819 41.355 42.059 0.192 0.000 0.913 127 L HN 0.563 nan 8.230 nan 0.000 0.440 128 S N -1.414 114.359 115.700 0.122 0.000 2.383 128 S HA -0.143 4.317 4.470 -0.016 0.000 0.227 128 S C 2.029 176.698 174.600 0.115 0.000 1.026 128 S CA 1.068 59.326 58.200 0.098 0.000 0.981 128 S CB -0.709 62.531 63.200 0.068 0.000 0.818 128 S HN 0.466 nan 8.310 nan 0.000 0.472 129 L N -0.683 120.652 121.223 0.187 0.000 2.046 129 L HA 0.048 4.378 4.340 -0.016 0.000 0.208 129 L C 2.050 179.029 176.870 0.181 0.000 1.077 129 L CA 1.245 56.236 54.840 0.251 0.000 0.747 129 L CB -0.699 41.535 42.059 0.292 0.000 0.896 129 L HN 0.253 nan 8.230 nan 0.000 0.432 130 F N -0.044 119.934 119.950 0.047 0.000 2.805 130 F HA -0.114 4.398 4.527 -0.025 0.000 0.301 130 F C 1.518 177.336 175.800 0.030 0.000 1.196 130 F CA 0.769 58.797 58.000 0.047 0.000 1.439 130 F CB -0.413 38.629 39.000 0.070 0.000 1.117 130 F HN 0.083 nan 8.300 nan 0.000 0.581 131 D N -1.328 119.140 120.400 0.113 0.000 2.431 131 D HA 0.073 4.703 4.640 -0.016 0.000 0.213 131 D C 1.263 177.536 176.300 -0.044 0.000 1.130 131 D CA 0.143 54.166 54.000 0.038 0.000 0.834 131 D CB 0.383 41.207 40.800 0.039 0.000 0.985 131 D HN -0.146 nan 8.370 nan 0.000 0.504 132 R N 0.022 120.466 120.500 -0.093 0.000 2.611 132 R HA 0.364 4.694 4.340 -0.016 0.000 0.243 132 R C 0.509 176.736 176.300 -0.121 0.000 1.260 132 R CA -0.344 55.645 56.100 -0.186 0.000 1.095 132 R CB -0.137 29.898 30.300 -0.440 0.000 1.259 132 R HN 0.202 nan 8.270 nan 0.000 0.575 133 Q N -0.036 119.696 119.800 -0.114 0.000 2.317 133 Q HA 0.065 4.395 4.340 -0.016 0.000 0.229 133 Q C 1.277 177.207 176.000 -0.116 0.000 0.984 133 Q CA -0.256 55.487 55.803 -0.101 0.000 0.911 133 Q CB 1.147 29.842 28.738 -0.071 0.000 1.217 133 Q HN 0.308 nan 8.270 nan 0.000 0.501 134 V N 1.799 121.570 119.914 -0.238 0.000 2.282 134 V HA -0.325 3.785 4.120 -0.016 0.000 0.249 134 V C 1.435 177.359 176.094 -0.283 0.000 1.057 134 V CA 2.835 64.891 62.300 -0.406 0.000 1.032 134 V CB -0.552 30.763 31.823 -0.847 0.000 0.645 134 V HN 0.958 nan 8.190 nan 0.000 0.447 135 D N -1.292 119.038 120.400 -0.116 0.000 2.117 135 D HA -0.289 4.341 4.640 -0.016 0.000 0.197 135 D C 2.026 178.455 176.300 0.215 0.000 0.987 135 D CA 2.209 56.333 54.000 0.206 0.000 0.829 135 D CB -0.960 40.038 40.800 0.330 0.000 0.961 135 D HN 0.621 nan 8.370 nan 0.000 0.460 136 Y N 1.409 121.709 120.300 -0.001 0.000 2.163 136 Y HA -0.141 4.398 4.550 -0.019 0.000 0.288 136 Y C 2.378 178.165 175.900 -0.189 0.000 1.136 136 Y CA 1.276 59.338 58.100 -0.063 0.000 1.147 136 Y CB -0.204 38.222 38.460 -0.056 0.000 0.987 136 Y HN -0.127 nan 8.280 nan 0.000 0.509 137 V N 0.093 119.992 119.914 -0.025 0.000 2.490 137 V HA -0.288 3.823 4.120 -0.016 0.000 0.250 137 V C 2.330 178.217 176.094 -0.345 0.000 1.061 137 V CA 1.353 63.461 62.300 -0.322 0.000 1.064 137 V CB -0.620 30.980 31.823 -0.373 0.000 0.670 137 V HN 0.412 nan 8.190 nan 0.000 0.461 138 L N 0.455 121.595 121.223 -0.138 0.000 2.291 138 L HA 0.015 4.346 4.340 -0.016 0.000 0.214 138 L C 2.485 179.279 176.870 -0.126 0.000 1.120 138 L CA 1.948 56.808 54.840 0.033 0.000 0.799 138 L CB -1.638 40.618 42.059 0.328 0.000 0.925 138 L HN 0.454 nan 8.230 nan 0.000 0.446 139 G N -0.605 107.835 108.800 -0.600 0.000 2.403 139 G HA2 -0.164 3.786 3.960 -0.016 0.000 0.216 139 G HA3 -0.164 3.786 3.960 -0.016 0.000 0.216 139 G C 1.733 176.358 174.900 -0.459 0.000 1.154 139 G CA 0.731 45.087 45.100 -1.240 0.000 0.784 139 G HN 0.443 nan 8.290 nan 0.000 0.538 140 A N 0.329 122.900 122.820 -0.414 0.000 1.930 140 A HA 0.025 4.335 4.320 -0.016 0.000 0.217 140 A C 2.495 180.001 177.584 -0.130 0.000 1.175 140 A CA 2.331 54.189 52.037 -0.299 0.000 0.627 140 A CB -0.730 18.079 19.000 -0.318 0.000 0.815 140 A HN 0.280 nan 8.150 nan 0.000 0.443 141 T N -1.818 112.692 114.554 -0.073 0.000 2.857 141 T HA -0.101 4.240 4.350 -0.016 0.000 0.266 141 T C 1.772 176.560 174.700 0.146 0.000 1.048 141 T CA 1.423 63.586 62.100 0.105 0.000 1.139 141 T CB -0.364 68.584 68.868 0.134 0.000 0.874 141 T HN 0.549 nan 8.240 nan 0.000 0.455 142 Y N 2.179 122.517 120.300 0.063 0.000 2.293 142 Y HA 0.058 4.597 4.550 -0.018 0.000 0.291 142 Y C 2.462 178.443 175.900 0.136 0.000 1.137 142 Y CA 0.514 58.725 58.100 0.186 0.000 1.202 142 Y CB -0.668 38.021 38.460 0.382 0.000 0.990 142 Y HN 0.185 nan 8.280 nan 0.000 0.537 143 A N 0.299 123.019 122.820 -0.167 0.000 1.933 143 A HA -0.173 4.137 4.320 -0.016 0.000 0.218 143 A C 2.290 179.637 177.584 -0.395 0.000 1.175 143 A CA 1.915 53.567 52.037 -0.642 0.000 0.628 143 A CB -1.061 17.340 19.000 -0.999 0.000 0.814 143 A HN 0.555 nan 8.150 nan 0.000 0.444 144 I N -0.946 119.522 120.570 -0.169 0.000 2.179 144 I HA -0.230 3.930 4.170 -0.016 0.000 0.242 144 I C 2.566 178.662 176.117 -0.036 0.000 1.088 144 I CA 1.777 63.067 61.300 -0.018 0.000 1.357 144 I CB -0.335 37.739 38.000 0.123 0.000 1.051 144 I HN 0.344 nan 8.210 nan 0.000 0.409 145 E N 1.377 121.536 120.200 -0.067 0.000 2.051 145 E HA -0.194 4.146 4.350 -0.016 0.000 0.192 145 E C 2.126 178.618 176.600 -0.180 0.000 0.991 145 E CA 1.722 58.078 56.400 -0.072 0.000 0.799 145 E CB -0.184 29.482 29.700 -0.057 0.000 0.748 145 E HN 0.421 nan 8.360 nan 0.000 0.449 146 A N -0.445 122.160 122.820 -0.357 0.000 2.015 146 A HA -0.114 4.197 4.320 -0.016 0.000 0.219 146 A C 2.265 179.698 177.584 -0.251 0.000 1.163 146 A CA 1.982 53.834 52.037 -0.308 0.000 0.646 146 A CB -0.833 17.998 19.000 -0.282 0.000 0.806 146 A HN 0.431 nan 8.150 nan 0.000 0.448 147 T N -2.068 112.304 114.554 -0.304 0.000 3.100 147 T HA -0.003 4.338 4.350 -0.016 0.000 0.253 147 T C 1.863 176.510 174.700 -0.088 0.000 1.118 147 T CA 1.067 62.961 62.100 -0.343 0.000 1.058 147 T CB -0.396 68.142 68.868 -0.549 0.000 0.953 147 T HN 0.582 nan 8.240 nan 0.000 0.515 148 S N 2.382 118.068 115.700 -0.023 0.000 2.359 148 S HA -0.083 4.378 4.470 -0.016 0.000 0.224 148 S C 1.966 176.612 174.600 0.075 0.000 1.035 148 S CA 0.928 59.175 58.200 0.079 0.000 1.018 148 S CB -0.906 62.348 63.200 0.090 0.000 0.876 148 S HN 0.535 nan 8.310 nan 0.000 0.448 149 I N 2.630 123.214 120.570 0.024 0.000 2.202 149 I HA -0.044 4.116 4.170 -0.016 0.000 0.242 149 I C -0.762 175.361 176.117 0.009 0.000 1.091 149 I CA 0.844 62.152 61.300 0.013 0.000 1.368 149 I CB -1.252 36.744 38.000 -0.006 0.000 1.058 149 I HN 0.271 nan 8.210 nan 0.000 0.410 150 P HA -0.178 nan 4.420 nan 0.000 0.215 150 P C 1.321 178.663 177.300 0.071 0.000 1.157 150 P CA 1.521 64.643 63.100 0.037 0.000 0.868 150 P CB -0.048 31.689 31.700 0.062 0.000 0.788 151 E N -0.831 119.461 120.200 0.153 0.000 2.152 151 E HA -0.108 4.232 4.350 -0.016 0.000 0.192 151 E C 2.343 179.011 176.600 0.114 0.000 0.983 151 E CA 1.124 57.655 56.400 0.218 0.000 0.818 151 E CB -0.693 29.265 29.700 0.431 0.000 0.758 151 E HN 0.119 nan 8.360 nan 0.000 0.467 152 L N 0.659 121.937 121.223 0.091 0.000 2.046 152 L HA -0.136 4.194 4.340 -0.016 0.000 0.208 152 L C 2.660 179.451 176.870 -0.133 0.000 1.077 152 L CA 2.536 57.386 54.840 0.017 0.000 0.747 152 L CB -1.895 40.181 42.059 0.029 0.000 0.896 152 L HN 0.130 nan 8.230 nan 0.000 0.432 153 T N -0.005 114.485 114.554 -0.108 0.000 2.720 153 T HA -0.193 4.147 4.350 -0.016 0.000 0.268 153 T C 2.027 176.627 174.700 -0.168 0.000 1.037 153 T CA 1.695 63.706 62.100 -0.148 0.000 1.144 153 T CB -0.397 68.414 68.868 -0.094 0.000 0.864 153 T HN 0.482 nan 8.240 nan 0.000 0.444 154 L N 1.098 122.231 121.223 -0.151 0.000 2.042 154 L HA -0.052 4.278 4.340 -0.016 0.000 0.210 154 L C 2.032 178.797 176.870 -0.174 0.000 1.076 154 L CA 1.594 56.315 54.840 -0.199 0.000 0.749 154 L CB -0.732 41.160 42.059 -0.277 0.000 0.893 154 L HN 0.165 nan 8.230 nan 0.000 0.432 155 I N -1.295 119.176 120.570 -0.166 0.000 2.315 155 I HA -0.177 3.984 4.170 -0.016 0.000 0.248 155 I C 2.573 178.594 176.117 -0.161 0.000 1.117 155 I CA 0.922 62.139 61.300 -0.139 0.000 1.404 155 I CB -1.329 36.610 38.000 -0.102 0.000 1.071 155 I HN 0.079 nan 8.210 nan 0.000 0.419 156 V N 1.237 120.912 119.914 -0.398 0.000 2.252 156 V HA -0.336 3.775 4.120 -0.016 0.000 0.249 156 V C 2.630 178.644 176.094 -0.133 0.000 1.056 156 V CA 2.169 64.195 62.300 -0.456 0.000 1.022 156 V CB -0.870 30.605 31.823 -0.580 0.000 0.641 156 V HN 0.396 nan 8.190 nan 0.000 0.445 157 K N -0.367 119.968 120.400 -0.109 0.000 2.103 157 K HA -0.166 4.144 4.320 -0.016 0.000 0.207 157 K C 2.088 178.715 176.600 0.046 0.000 1.048 157 K CA 1.535 57.804 56.287 -0.030 0.000 0.930 157 K CB -0.179 32.275 32.500 -0.077 0.000 0.716 157 K HN 0.414 nan 8.250 nan 0.000 0.444 158 L N 0.063 121.294 121.223 0.013 0.000 2.072 158 L HA -0.137 4.194 4.340 -0.016 0.000 0.205 158 L C 2.326 179.305 176.870 0.181 0.000 1.079 158 L CA 0.648 55.527 54.840 0.064 0.000 0.752 158 L CB -0.332 41.730 42.059 0.006 0.000 0.906 158 L HN 0.034 nan 8.230 nan 0.000 0.436 159 V N 0.123 120.130 119.914 0.154 0.000 2.343 159 V HA -0.264 3.846 4.120 -0.016 0.000 0.247 159 V C 2.332 178.569 176.094 0.239 0.000 1.051 159 V CA 1.739 64.162 62.300 0.206 0.000 1.036 159 V CB -0.438 31.550 31.823 0.277 0.000 0.654 159 V HN 0.457 nan 8.190 nan 0.000 0.451 160 E N -1.432 118.892 120.200 0.207 0.000 2.153 160 E HA -0.274 4.066 4.350 -0.016 0.000 0.194 160 E C 1.906 178.640 176.600 0.224 0.000 0.988 160 E CA 1.579 58.100 56.400 0.201 0.000 0.811 160 E CB -0.179 29.605 29.700 0.139 0.000 0.746 160 E HN 0.793 nan 8.360 nan 0.000 0.466 161 W N 0.934 122.274 121.300 0.066 0.000 2.441 161 W HA -0.031 4.620 4.660 -0.016 0.000 0.302 161 W C 1.612 178.192 176.519 0.101 0.000 1.191 161 W CA 0.844 58.224 57.345 0.059 0.000 1.327 161 W CB -0.048 29.426 29.460 0.024 0.000 1.128 161 W HN -0.072 nan 8.180 nan 0.000 0.522 162 L N -0.624 120.825 121.223 0.376 0.000 2.456 162 L HA -0.145 4.185 4.340 -0.016 0.000 0.224 162 L C 1.476 178.548 176.870 0.336 0.000 1.148 162 L CA 1.029 56.033 54.840 0.273 0.000 0.825 162 L CB -0.540 41.623 42.059 0.173 0.000 0.937 162 L HN 0.151 nan 8.230 nan 0.000 0.450 163 H N -0.165 118.977 119.070 0.120 0.000 2.790 163 H HA 0.177 4.724 4.556 -0.016 0.000 0.232 163 H C 0.507 175.859 175.328 0.040 0.000 1.313 163 H CA 0.797 56.906 56.048 0.100 0.000 1.011 163 H CB 0.338 30.172 29.762 0.120 0.000 2.105 163 H HN 0.209 nan 8.280 nan 0.000 0.580 164 E N -0.289 119.868 120.200 -0.071 0.000 2.791 164 E HA -0.255 4.086 4.350 -0.016 0.000 0.271 164 E C 1.284 177.851 176.600 -0.055 0.000 1.044 164 E CA 1.459 57.787 56.400 -0.120 0.000 0.814 164 E CB -2.797 26.790 29.700 -0.189 0.000 1.400 164 E HN 1.127 nan 8.360 nan 0.000 0.423 165 G N -3.106 105.704 108.800 0.017 0.000 2.225 165 G HA2 0.168 4.119 3.960 -0.016 0.000 0.254 165 G HA3 0.168 4.119 3.960 -0.016 0.000 0.254 165 G C 0.904 175.858 174.900 0.090 0.000 0.988 165 G CA 1.374 46.505 45.100 0.052 0.000 0.625 165 G HN 2.291 nan 8.290 nan 0.000 0.527 166 A N -0.147 122.743 122.820 0.117 0.000 2.256 166 A HA 0.856 5.167 4.320 -0.016 0.000 0.318 166 A C 0.048 177.824 177.584 0.320 0.000 1.103 166 A CA -0.441 51.705 52.037 0.181 0.000 0.860 166 A CB 0.734 19.814 19.000 0.133 0.000 1.182 166 A HN 0.764 nan 8.150 nan 0.000 0.501 167 I N 1.293 122.018 120.570 0.259 0.000 2.418 167 I HA 0.303 4.463 4.170 -0.016 0.000 0.287 167 I C -2.377 173.821 176.117 0.135 0.000 1.008 167 I CA -1.853 59.578 61.300 0.218 0.000 1.104 167 I CB 1.654 39.806 38.000 0.253 0.000 1.264 167 I HN 0.415 nan 8.210 nan 0.000 0.438 168 P HA 0.076 nan 4.420 nan 0.000 0.269 168 P C 0.690 177.989 177.300 -0.002 0.000 1.217 168 P CA -0.329 62.742 63.100 -0.049 0.000 0.783 168 P CB 1.077 32.654 31.700 -0.206 0.000 0.898 169 K N 1.054 121.462 120.400 0.013 0.000 2.009 169 K HA -0.222 4.088 4.320 -0.016 0.000 0.210 169 K C 1.137 177.750 176.600 0.022 0.000 1.049 169 K CA 1.938 58.242 56.287 0.029 0.000 0.929 169 K CB -0.293 32.219 32.500 0.021 0.000 0.714 169 K HN 0.360 nan 8.250 nan 0.000 0.440 170 D N 0.547 120.933 120.400 -0.023 0.000 2.144 170 D HA -0.107 4.524 4.640 -0.016 0.000 0.200 170 D C 1.846 178.119 176.300 -0.046 0.000 0.978 170 D CA 0.785 54.768 54.000 -0.029 0.000 0.833 170 D CB 0.028 40.782 40.800 -0.078 0.000 0.961 170 D HN 0.200 nan 8.370 nan 0.000 0.470 171 L N 0.074 121.205 121.223 -0.153 0.000 2.156 171 L HA -0.153 4.177 4.340 -0.016 0.000 0.208 171 L C 2.336 178.954 176.870 -0.420 0.000 1.095 171 L CA 0.708 55.313 54.840 -0.390 0.000 0.770 171 L CB -0.186 41.642 42.059 -0.385 0.000 0.914 171 L HN 0.020 nan 8.230 nan 0.000 0.439 172 Q N -0.277 119.480 119.800 -0.072 0.000 2.084 172 Q HA -0.269 4.061 4.340 -0.016 0.000 0.202 172 Q C 2.071 178.131 176.000 0.099 0.000 0.978 172 Q CA 1.835 57.693 55.803 0.090 0.000 0.844 172 Q CB -0.511 28.303 28.738 0.128 0.000 0.898 172 Q HN 0.452 nan 8.270 nan 0.000 0.426 173 Y N -0.100 120.196 120.300 -0.007 0.000 2.053 173 Y HA -0.306 4.234 4.550 -0.017 0.000 0.277 173 Y C 1.924 177.837 175.900 0.022 0.000 1.159 173 Y CA 2.247 60.356 58.100 0.015 0.000 1.125 173 Y CB -0.796 37.673 38.460 0.015 0.000 0.969 173 Y HN 0.296 nan 8.280 nan 0.000 0.492 174 F N -0.283 119.616 119.950 -0.086 0.000 2.091 174 F HA -0.292 4.225 4.527 -0.018 0.000 0.299 174 F C 1.826 177.519 175.800 -0.177 0.000 1.103 174 F CA 1.863 59.734 58.000 -0.215 0.000 1.228 174 F CB -0.801 37.990 39.000 -0.349 0.000 0.984 174 F HN 0.071 nan 8.300 nan 0.000 0.477 175 F N -0.009 119.920 119.950 -0.034 0.000 2.186 175 F HA -0.100 4.417 4.527 -0.017 0.000 0.299 175 F C 2.763 178.480 175.800 -0.139 0.000 1.090 175 F CA 1.260 59.184 58.000 -0.126 0.000 1.307 175 F CB -1.614 37.388 39.000 0.004 0.000 1.019 175 F HN -0.117 nan 8.300 nan 0.000 0.489 176 S N -0.178 115.554 115.700 0.054 0.000 2.382 176 S HA -0.136 4.324 4.470 -0.016 0.000 0.228 176 S C 2.081 176.602 174.600 -0.131 0.000 1.027 176 S CA 0.986 59.166 58.200 -0.034 0.000 0.991 176 S CB -0.122 63.049 63.200 -0.049 0.000 0.823 176 S HN 0.202 nan 8.310 nan 0.000 0.469 177 K N 0.684 120.930 120.400 -0.256 0.000 2.155 177 K HA 0.050 4.360 4.320 -0.016 0.000 0.203 177 K C 1.809 178.279 176.600 -0.216 0.000 1.052 177 K CA 0.988 57.102 56.287 -0.287 0.000 0.948 177 K CB -0.453 31.784 32.500 -0.438 0.000 0.728 177 K HN 0.576 nan 8.250 nan 0.000 0.448 178 H N 0.316 119.179 119.070 -0.344 0.000 2.276 178 H HA 0.032 4.577 4.556 -0.017 0.000 0.307 178 H C 1.018 176.240 175.328 -0.176 0.000 1.061 178 H CA 1.139 57.008 56.048 -0.298 0.000 1.336 178 H CB 0.035 29.567 29.762 -0.385 0.000 1.396 178 H HN 0.014 nan 8.280 nan 0.000 0.503 179 L N 2.052 123.284 121.223 0.016 0.000 2.382 179 L HA 0.197 4.528 4.340 -0.016 0.000 0.259 179 L C -0.095 176.761 176.870 -0.025 0.000 1.291 179 L CA 0.695 55.530 54.840 -0.007 0.000 1.176 179 L CB -1.448 40.608 42.059 -0.005 0.000 1.373 179 L HN 0.382 nan 8.230 nan 0.000 0.426 180 D N -0.659 119.717 120.400 -0.041 0.000 2.494 180 D HA 0.230 4.861 4.640 -0.016 0.000 0.102 180 D C -0.226 176.053 176.300 -0.036 0.000 1.379 180 D CA 0.183 54.155 54.000 -0.046 0.000 1.455 180 D CB 0.476 41.229 40.800 -0.079 0.000 2.220 180 D HN 0.535 nan 8.370 nan 0.000 0.198 181 E N -0.398 119.775 120.200 -0.044 0.000 2.199 181 E HA 0.516 4.856 4.350 -0.016 0.000 0.265 181 E C -1.208 175.365 176.600 -0.046 0.000 0.882 181 E CA 0.121 56.506 56.400 -0.025 0.000 0.759 181 E CB 1.018 30.714 29.700 -0.006 0.000 1.148 181 E HN 0.511 nan 8.360 nan 0.000 0.412 185 E N 1.112 121.363 120.200 0.086 0.000 2.072 185 E HA -0.214 4.127 4.350 -0.016 0.000 0.191 185 E C 1.858 178.545 176.600 0.145 0.000 0.985 185 E CA 2.048 58.507 56.400 0.099 0.000 0.801 185 E CB -0.717 29.037 29.700 0.090 0.000 0.750 185 E HN 0.575 nan 8.360 nan 0.000 0.452 186 H N -0.600 118.490 119.070 0.033 0.000 2.321 186 H HA -0.046 4.501 4.556 -0.016 0.000 0.300 186 H C 2.459 177.841 175.328 0.089 0.000 1.087 186 H CA 1.709 57.787 56.048 0.050 0.000 1.319 186 H CB 0.049 29.829 29.762 0.029 0.000 1.379 186 H HN 0.368 nan 8.280 nan 0.000 0.501 187 E N 1.071 121.397 120.200 0.209 0.000 2.072 187 E HA -0.113 4.228 4.350 -0.016 0.000 0.191 187 E C 2.277 179.002 176.600 0.209 0.000 0.985 187 E CA 0.939 57.461 56.400 0.204 0.000 0.801 187 E CB -0.041 29.750 29.700 0.153 0.000 0.750 187 E HN 0.423 nan 8.360 nan 0.000 0.452 188 A N 0.714 123.619 122.820 0.142 0.000 1.930 188 A HA -0.058 4.253 4.320 -0.016 0.000 0.217 188 A C 2.445 180.087 177.584 0.097 0.000 1.175 188 A CA 1.785 53.887 52.037 0.107 0.000 0.627 188 A CB -0.997 18.046 19.000 0.072 0.000 0.815 188 A HN 0.406 nan 8.150 nan 0.000 0.443 189 G N -0.343 108.507 108.800 0.084 0.000 2.404 189 G HA2 -0.096 3.855 3.960 -0.016 0.000 0.215 189 G HA3 -0.096 3.855 3.960 -0.016 0.000 0.215 189 G C 1.486 176.436 174.900 0.083 0.000 1.174 189 G CA 1.149 46.283 45.100 0.056 0.000 0.780 189 G HN 0.422 nan 8.290 nan 0.000 0.537 190 L N 0.474 121.772 121.223 0.125 0.000 2.027 190 L HA 0.165 4.496 4.340 -0.016 0.000 0.206 190 L C 2.795 179.801 176.870 0.226 0.000 1.074 190 L CA 1.973 56.928 54.840 0.192 0.000 0.745 190 L CB -0.600 41.619 42.059 0.268 0.000 0.898 190 L HN 0.247 nan 8.230 nan 0.000 0.433 191 R N -1.200 119.445 120.500 0.241 0.000 2.094 191 R HA -0.197 4.133 4.340 -0.016 0.000 0.239 191 R C 2.024 178.431 176.300 0.178 0.000 1.137 191 R CA 2.436 58.663 56.100 0.212 0.000 0.943 191 R CB -0.595 29.767 30.300 0.103 0.000 0.850 191 R HN 0.401 nan 8.270 nan 0.000 0.433 192 T N 0.117 114.732 114.554 0.102 0.000 2.788 192 T HA -0.159 4.181 4.350 -0.016 0.000 0.268 192 T C 1.900 176.597 174.700 -0.005 0.000 1.044 192 T CA 1.527 63.651 62.100 0.040 0.000 1.139 192 T CB -0.282 68.602 68.868 0.027 0.000 0.867 192 T HN 0.546 nan 8.240 nan 0.000 0.454 193 S N 1.291 117.012 115.700 0.035 0.000 2.368 193 S HA -0.067 4.393 4.470 -0.016 0.000 0.224 193 S C 2.173 176.792 174.600 0.032 0.000 1.029 193 S CA 0.887 59.118 58.200 0.052 0.000 0.988 193 S CB -0.885 62.379 63.200 0.107 0.000 0.838 193 S HN 0.302 nan 8.310 nan 0.000 0.462 194 V N 2.600 122.506 119.914 -0.012 0.000 2.427 194 V HA -0.012 4.099 4.120 -0.016 0.000 0.248 194 V C 3.112 178.860 176.094 -0.576 0.000 1.051 194 V CA 1.441 63.623 62.300 -0.196 0.000 1.048 194 V CB -1.448 30.310 31.823 -0.109 0.000 0.666 194 V HN 0.665 nan 8.190 nan 0.000 0.456 195 A N 0.110 122.599 122.820 -0.551 0.000 2.070 195 A HA -0.069 4.241 4.320 -0.016 0.000 0.220 195 A C 2.328 179.666 177.584 -0.410 0.000 1.159 195 A CA 1.709 53.433 52.037 -0.522 0.000 0.656 195 A CB -0.543 18.365 19.000 -0.153 0.000 0.800 195 A HN 0.571 nan 8.150 nan 0.000 0.453 196 A N -2.076 120.487 122.820 -0.428 0.000 2.067 196 A HA 0.107 4.417 4.320 -0.016 0.000 0.219 196 A C 1.735 178.779 177.584 -0.900 0.000 1.158 196 A CA 1.424 53.091 52.037 -0.616 0.000 0.661 196 A CB -0.418 18.164 19.000 -0.697 0.000 0.801 196 A HN 0.640 nan 8.150 nan 0.000 0.452 197 Y N -2.001 117.909 120.300 -0.650 0.000 2.585 197 Y HA 0.405 4.949 4.550 -0.009 0.000 0.272 197 Y C 0.808 176.214 175.900 -0.824 0.000 1.119 197 Y CA -0.922 56.648 58.100 -0.883 0.000 1.255 197 Y CB 0.274 37.737 38.460 -1.661 0.000 1.284 197 Y HN 0.135 nan 8.280 nan 0.000 0.499 198 I N 2.358 122.509 120.570 -0.698 0.000 2.648 198 I HA 0.016 4.176 4.170 -0.016 0.000 0.284 198 I C -0.454 175.567 176.117 -0.159 0.000 1.153 198 I CA -0.210 60.878 61.300 -0.354 0.000 1.426 198 I CB 0.462 38.247 38.000 -0.359 0.000 1.381 198 I HN 0.128 nan 8.210 nan 0.000 0.571 199 Q N 7.981 127.741 119.800 -0.067 0.000 2.226 199 Q HA 0.337 4.667 4.340 -0.016 0.000 0.256 199 Q C -1.935 173.819 176.000 -0.409 0.000 0.962 199 Q CA -2.011 53.696 55.803 -0.161 0.000 0.887 199 Q CB 1.040 29.725 28.738 -0.087 0.000 1.282 199 Q HN 0.420 nan 8.270 nan 0.000 0.449 200 P HA -0.195 nan 4.420 nan 0.000 0.218 200 P C 0.917 177.812 177.300 -0.676 0.000 1.148 200 P CA 1.324 63.703 63.100 -1.201 0.000 0.822 200 P CB 0.315 31.617 31.700 -0.665 0.000 0.784 201 E N 0.547 120.565 120.200 -0.303 0.000 2.472 201 E HA -0.183 4.157 4.350 -0.016 0.000 0.200 201 E C 0.799 177.390 176.600 -0.016 0.000 1.046 201 E CA 1.119 57.447 56.400 -0.119 0.000 0.871 201 E CB -0.695 28.967 29.700 -0.063 0.000 0.806 201 E HN 0.416 nan 8.360 nan 0.000 0.533 202 E N -0.539 119.666 120.200 0.009 0.000 2.481 202 E HA 0.106 4.446 4.350 -0.016 0.000 0.198 202 E C 0.831 177.659 176.600 0.380 0.000 1.027 202 E CA -0.383 56.132 56.400 0.191 0.000 0.900 202 E CB 0.031 29.878 29.700 0.245 0.000 0.993 202 E HN 0.101 nan 8.360 nan 0.000 0.482 203 F N 0.982 121.018 119.950 0.143 0.000 2.234 203 F HA 0.008 4.525 4.527 -0.017 0.000 0.299 203 F C 2.372 178.294 175.800 0.204 0.000 1.087 203 F CA 1.134 59.236 58.000 0.169 0.000 1.340 203 F CB -1.169 37.897 39.000 0.109 0.000 1.031 203 F HN 0.101 nan 8.300 nan 0.000 0.500 204 G N -0.079 108.931 108.800 0.349 0.000 2.446 204 G HA2 -0.215 3.735 3.960 -0.016 0.000 0.217 204 G HA3 -0.215 3.735 3.960 -0.016 0.000 0.217 204 G C 1.674 176.729 174.900 0.259 0.000 1.168 204 G CA 0.613 45.865 45.100 0.253 0.000 0.771 204 G HN 0.230 nan 8.290 nan 0.000 0.551 205 E N -0.015 120.353 120.200 0.281 0.000 2.110 205 E HA -0.098 4.242 4.350 -0.016 0.000 0.193 205 E C 2.100 178.866 176.600 0.276 0.000 0.988 205 E CA 0.500 57.081 56.400 0.303 0.000 0.804 205 E CB -0.376 29.499 29.700 0.291 0.000 0.745 205 E HN 0.472 nan 8.360 nan 0.000 0.458 206 F N 1.726 121.789 119.950 0.188 0.000 2.095 206 F HA -0.209 4.307 4.527 -0.017 0.000 0.298 206 F C 2.319 178.167 175.800 0.080 0.000 1.104 206 F CA 1.671 59.760 58.000 0.148 0.000 1.232 206 F CB -0.338 38.801 39.000 0.232 0.000 0.987 206 F HN -0.020 nan 8.300 nan 0.000 0.475 207 A N 0.332 123.344 122.820 0.321 0.000 1.902 207 A HA -0.087 4.224 4.320 -0.016 0.000 0.217 207 A C 2.403 180.032 177.584 0.074 0.000 1.181 207 A CA 1.838 53.972 52.037 0.161 0.000 0.623 207 A CB -1.593 17.491 19.000 0.142 0.000 0.818 207 A HN 0.524 nan 8.150 nan 0.000 0.443 208 A N -0.419 122.434 122.820 0.054 0.000 1.902 208 A HA 0.096 4.407 4.320 -0.016 0.000 0.217 208 A C 2.439 179.814 177.584 -0.349 0.000 1.181 208 A CA 2.001 54.039 52.037 0.003 0.000 0.623 208 A CB -1.462 17.650 19.000 0.187 0.000 0.818 208 A HN 0.759 nan 8.150 nan 0.000 0.443 209 G N -1.174 107.131 108.800 -0.825 0.000 2.446 209 G HA2 -0.272 3.678 3.960 -0.016 0.000 0.217 209 G HA3 -0.272 3.678 3.960 -0.016 0.000 0.217 209 G C 1.478 176.050 174.900 -0.547 0.000 1.168 209 G CA 1.215 45.576 45.100 -1.231 0.000 0.771 209 G HN 0.479 nan 8.290 nan 0.000 0.551 210 F N 1.217 120.876 119.950 -0.486 0.000 2.069 210 F HA -0.043 4.474 4.527 -0.017 0.000 0.298 210 F C 2.827 178.499 175.800 -0.213 0.000 1.113 210 F CA 2.092 59.905 58.000 -0.313 0.000 1.214 210 F CB -0.227 38.636 39.000 -0.229 0.000 0.978 210 F HN 0.045 nan 8.300 nan 0.000 0.474 211 R N 0.660 121.222 120.500 0.102 0.000 2.096 211 R HA -0.113 4.217 4.340 -0.016 0.000 0.240 211 R C 1.320 177.615 176.300 -0.008 0.000 1.139 211 R CA 0.890 57.037 56.100 0.079 0.000 0.952 211 R CB -0.819 29.561 30.300 0.134 0.000 0.854 211 R HN 0.370 nan 8.270 nan 0.000 0.436 215 D N 3.424 123.910 120.400 0.144 0.000 2.092 215 D HA 0.070 4.700 4.640 -0.016 0.000 0.193 215 D C 1.639 178.043 176.300 0.173 0.000 0.994 215 D CA 1.923 56.070 54.000 0.246 0.000 0.828 215 D CB -0.222 40.688 40.800 0.185 0.000 0.963 215 D HN 0.589 nan 8.370 nan 0.000 0.450 219 V N 0.992 121.006 119.914 0.167 0.000 2.392 219 V HA -0.209 3.901 4.120 -0.016 0.000 0.249 219 V C 1.696 177.863 176.094 0.121 0.000 1.059 219 V CA 2.367 64.738 62.300 0.118 0.000 1.051 219 V CB -0.597 31.290 31.823 0.107 0.000 0.658 219 V HN 0.560 nan 8.190 nan 0.000 0.455 220 W N -0.349 120.928 121.300 -0.039 0.000 2.354 220 W HA -0.200 4.453 4.660 -0.012 0.000 0.315 220 W C 2.205 178.647 176.519 -0.129 0.000 1.206 220 W CA 1.506 58.776 57.345 -0.125 0.000 1.290 220 W CB -0.485 28.834 29.460 -0.235 0.000 1.152 220 W HN 0.279 nan 8.180 nan 0.000 0.489 221 W N 0.756 121.991 121.300 -0.109 0.000 2.342 221 W HA -0.227 4.424 4.660 -0.015 0.000 0.297 221 W C 2.658 178.982 176.519 -0.326 0.000 1.213 221 W CA 1.967 59.103 57.345 -0.348 0.000 1.251 221 W CB -0.818 28.540 29.460 -0.169 0.000 1.136 221 W HN 0.019 nan 8.180 nan 0.000 0.526 222 Q N -0.079 119.730 119.800 0.016 0.000 2.050 222 Q HA -0.212 4.119 4.340 -0.016 0.000 0.202 222 Q C 1.973 177.919 176.000 -0.090 0.000 0.980 222 Q CA 1.725 57.509 55.803 -0.032 0.000 0.840 222 Q CB -0.368 28.364 28.738 -0.010 0.000 0.898 222 Q HN 0.425 nan 8.270 nan 0.000 0.424 223 E N 0.343 120.466 120.200 -0.129 0.000 2.072 223 E HA -0.167 4.173 4.350 -0.016 0.000 0.190 223 E C 1.957 178.432 176.600 -0.208 0.000 0.982 223 E CA 0.517 56.834 56.400 -0.139 0.000 0.803 223 E CB -0.040 29.597 29.700 -0.104 0.000 0.755 223 E HN 0.129 nan 8.360 nan 0.000 0.453 224 L N 1.161 122.137 121.223 -0.412 0.000 2.079 224 L HA -0.177 4.153 4.340 -0.016 0.000 0.210 224 L C 2.203 178.957 176.870 -0.193 0.000 1.081 224 L CA 1.936 56.524 54.840 -0.420 0.000 0.752 224 L CB -0.595 40.899 42.059 -0.942 0.000 0.896 224 L HN 0.046 nan 8.230 nan 0.000 0.433 225 A N -1.269 121.456 122.820 -0.157 0.000 1.933 225 A HA -0.269 4.041 4.320 -0.016 0.000 0.218 225 A C 2.255 179.791 177.584 -0.080 0.000 1.175 225 A CA 1.721 53.705 52.037 -0.088 0.000 0.628 225 A CB -0.606 18.355 19.000 -0.066 0.000 0.814 225 A HN 0.568 nan 8.150 nan 0.000 0.444 226 Q N 0.090 119.841 119.800 -0.082 0.000 2.083 226 Q HA -0.129 4.201 4.340 -0.016 0.000 0.198 226 Q C 1.799 177.757 176.000 -0.070 0.000 0.969 226 Q CA 2.059 57.822 55.803 -0.068 0.000 0.838 226 Q CB -0.334 28.369 28.738 -0.058 0.000 0.900 226 Q HN 0.739 nan 8.270 nan 0.000 0.436 227 E N -0.427 119.732 120.200 -0.069 0.000 2.058 227 E HA -0.202 4.138 4.350 -0.016 0.000 0.194 227 E C 1.793 178.302 176.600 -0.150 0.000 0.997 227 E CA 1.236 57.592 56.400 -0.074 0.000 0.801 227 E CB -0.198 29.509 29.700 0.011 0.000 0.746 227 E HN 0.503 nan 8.360 nan 0.000 0.450 228 A N 0.060 122.813 122.820 -0.112 0.000 1.935 228 A HA 0.000 4.311 4.320 -0.016 0.000 0.214 228 A C 1.985 179.494 177.584 -0.125 0.000 1.178 228 A CA 0.872 52.817 52.037 -0.154 0.000 0.640 228 A CB 0.014 19.029 19.000 0.025 0.000 0.825 228 A HN 0.126 nan 8.150 nan 0.000 0.447 229 I N -2.695 117.823 120.570 -0.088 0.000 3.718 229 I HA 0.162 4.322 4.170 -0.016 0.000 0.297 229 I C 0.794 176.876 176.117 -0.059 0.000 1.220 229 I CA 0.338 61.597 61.300 -0.068 0.000 1.381 229 I CB 0.600 38.559 38.000 -0.068 0.000 1.238 229 I HN 0.113 nan 8.210 nan 0.000 0.448 230 S N 0.000 115.663 115.700 -0.061 0.000 2.498 230 S HA 0.000 4.460 4.470 -0.016 0.000 0.327 230 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 230 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517