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 1u5t_1_D DATA FIRST_RESID 2 DATA SEQUENCE SALPPVYSFP PLYTRQPNSL TRRQQISTWI DIISQYCKTK KIWYMSVDGT DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX SKNLFNNEDI QRSVSQVFID EIWSQMTKEG DATA SEQUENCE KCLPIDQSGR RSSNTTTTRY FILWKSLDSW ASLILQWFED SGKLNQVITL DATA SEQUENCE YELSEGDETV NWEFHRMPES LLYYCLKPLC DRNRATMLKD ENDKVIAI 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.587 174.600 -0.022 0.000 1.055 2 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 2 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 3 A N 0.759 123.577 122.820 -0.003 0.000 2.430 3 A HA 0.588 4.908 4.320 -0.000 0.000 0.243 3 A C 0.474 177.965 177.584 -0.155 0.000 1.254 3 A CA -0.053 52.006 52.037 0.036 0.000 0.914 3 A CB -0.046 19.138 19.000 0.306 0.000 0.998 3 A HN 0.518 nan 8.150 nan 0.000 0.515 4 L N 1.551 122.701 121.223 -0.121 0.000 2.828 4 L HA 0.331 4.670 4.340 -0.000 0.000 0.233 4 L C -2.409 174.430 176.870 -0.052 0.000 1.250 4 L CA -1.871 52.882 54.840 -0.144 0.000 1.125 4 L CB 0.772 42.778 42.059 -0.090 0.000 1.432 4 L HN 0.090 nan 8.230 nan 0.000 0.444 5 P HA 0.088 nan 4.420 nan 0.000 0.278 5 P C -2.210 175.098 177.300 0.013 0.000 1.270 5 P CA -0.610 62.485 63.100 -0.008 0.000 0.800 5 P CB 0.132 31.833 31.700 0.002 0.000 1.142 6 P HA 0.047 nan 4.420 nan 0.000 0.229 6 P C 1.305 178.607 177.300 0.004 0.000 1.160 6 P CA 0.263 63.360 63.100 -0.005 0.000 0.855 6 P CB 0.022 31.696 31.700 -0.045 0.000 0.898 7 V N -0.159 119.731 119.914 -0.040 0.000 2.313 7 V HA -0.306 3.813 4.120 -0.000 0.000 0.253 7 V C 2.132 178.228 176.094 0.004 0.000 1.070 7 V CA 1.953 64.216 62.300 -0.061 0.000 1.057 7 V CB -1.546 30.216 31.823 -0.102 0.000 0.653 7 V HN 0.119 nan 8.190 nan 0.000 0.450 8 Y N 1.309 121.550 120.300 -0.099 0.000 2.738 8 Y HA -0.205 4.345 4.550 -0.000 0.000 0.293 8 Y C 1.993 177.930 175.900 0.062 0.000 1.156 8 Y CA 1.228 59.289 58.100 -0.066 0.000 1.410 8 Y CB 0.058 38.484 38.460 -0.056 0.000 0.966 8 Y HN 0.413 nan 8.280 nan 0.000 0.568 9 S N -1.042 114.742 115.700 0.140 0.000 2.650 9 S HA 0.118 4.588 4.470 -0.000 0.000 0.240 9 S C -0.418 174.208 174.600 0.043 0.000 1.007 9 S CA -0.513 57.732 58.200 0.075 0.000 0.984 9 S CB -0.203 63.051 63.200 0.090 0.000 0.910 9 S HN 0.254 nan 8.310 nan 0.000 0.509 10 F N 4.393 124.255 119.950 -0.146 0.000 2.377 10 F HA 0.454 4.981 4.527 -0.000 0.000 0.360 10 F C -2.056 173.633 175.800 -0.186 0.000 1.147 10 F CA -3.152 54.760 58.000 -0.147 0.000 1.170 10 F CB 0.747 39.676 39.000 -0.119 0.000 1.339 10 F HN -0.085 nan 8.300 nan 0.000 0.552 11 P HA -0.259 nan 4.420 nan 0.000 0.222 11 P C -1.408 175.607 177.300 -0.475 0.000 1.159 11 P CA 2.141 64.982 63.100 -0.432 0.000 0.920 11 P CB -0.899 30.614 31.700 -0.313 0.000 0.793 12 P HA -0.065 nan 4.420 nan 0.000 0.251 12 P C 1.051 178.114 177.300 -0.395 0.000 1.251 12 P CA 0.679 63.404 63.100 -0.624 0.000 0.763 12 P CB -0.373 30.822 31.700 -0.841 0.000 1.067 13 L N -1.767 119.302 121.223 -0.256 0.000 2.298 13 L HA 0.121 4.461 4.340 -0.000 0.000 0.209 13 L C 1.731 178.591 176.870 -0.017 0.000 1.084 13 L CA 1.363 56.126 54.840 -0.128 0.000 0.816 13 L CB -0.951 41.000 42.059 -0.180 0.000 0.967 13 L HN -0.240 nan 8.230 nan 0.000 0.460 14 Y N 0.379 120.548 120.300 -0.218 0.000 2.529 14 Y HA 0.224 4.774 4.550 -0.000 0.000 0.290 14 Y C 0.902 176.817 175.900 0.024 0.000 1.177 14 Y CA -0.186 57.876 58.100 -0.064 0.000 1.305 14 Y CB -1.277 37.131 38.460 -0.086 0.000 1.047 14 Y HN 0.262 nan 8.280 nan 0.000 0.522 15 T N -1.946 112.690 114.554 0.138 0.000 2.859 15 T HA 0.271 4.620 4.350 -0.000 0.000 0.281 15 T C 0.148 174.919 174.700 0.118 0.000 1.005 15 T CA -1.157 60.999 62.100 0.094 0.000 1.025 15 T CB 1.778 70.640 68.868 -0.010 0.000 0.977 15 T HN 0.201 nan 8.240 nan 0.000 0.458 16 R N 3.143 123.649 120.500 0.011 0.000 3.097 16 R HA -0.036 4.303 4.340 -0.000 0.000 0.212 16 R C -0.182 175.992 176.300 -0.211 0.000 1.651 16 R CA -0.280 55.609 56.100 -0.351 0.000 1.134 16 R CB -0.308 29.594 30.300 -0.663 0.000 1.241 16 R HN 0.578 nan 8.270 nan 0.000 0.640 17 Q N 3.322 123.079 119.800 -0.073 0.000 2.348 17 Q HA -0.093 4.246 4.340 -0.000 0.000 0.331 17 Q C -1.604 174.329 176.000 -0.112 0.000 1.099 17 Q CA -0.760 55.003 55.803 -0.067 0.000 1.021 17 Q CB 0.783 29.509 28.738 -0.020 0.000 1.166 17 Q HN 0.484 nan 8.270 nan 0.000 0.393 18 P HA -0.028 nan 4.420 nan 0.000 0.252 18 P C -0.013 177.245 177.300 -0.070 0.000 1.218 18 P CA 0.150 63.191 63.100 -0.098 0.000 0.807 18 P CB 0.397 32.045 31.700 -0.086 0.000 1.072 19 N N 0.923 119.593 118.700 -0.049 0.000 2.400 19 N HA 0.018 4.758 4.740 -0.000 0.000 0.267 19 N C 1.189 176.682 175.510 -0.029 0.000 1.208 19 N CA 0.222 53.252 53.050 -0.034 0.000 0.951 19 N CB -0.059 38.415 38.487 -0.022 0.000 1.227 19 N HN -0.182 nan 8.380 nan 0.000 0.488 20 S N 3.320 119.001 115.700 -0.032 0.000 2.180 20 S HA -0.311 4.159 4.470 -0.000 0.000 0.422 20 S C 1.492 176.085 174.600 -0.012 0.000 1.021 20 S CA 1.988 60.174 58.200 -0.024 0.000 2.417 20 S CB -0.769 62.420 63.200 -0.018 0.000 1.807 20 S HN 0.651 nan 8.310 nan 0.000 0.507 21 L N 0.786 122.005 121.223 -0.007 0.000 2.556 21 L HA -0.081 4.259 4.340 -0.000 0.000 0.230 21 L C 2.194 179.067 176.870 0.004 0.000 1.163 21 L CA 1.739 56.579 54.840 -0.000 0.000 0.819 21 L CB -0.571 41.487 42.059 -0.001 0.000 0.939 21 L HN 0.428 nan 8.230 nan 0.000 0.452 22 T N -2.752 111.804 114.554 0.003 0.000 3.026 22 T HA 0.014 4.364 4.350 -0.000 0.000 0.245 22 T C 1.889 176.603 174.700 0.023 0.000 1.004 22 T CA 0.068 62.174 62.100 0.011 0.000 1.069 22 T CB 0.246 69.117 68.868 0.005 0.000 1.005 22 T HN 0.161 nan 8.240 nan 0.000 0.472 23 R N 1.562 122.066 120.500 0.007 0.000 2.136 23 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 23 R C 2.149 178.495 176.300 0.077 0.000 1.131 23 R CA 1.761 57.867 56.100 0.010 0.000 0.937 23 R CB -0.128 30.147 30.300 -0.041 0.000 0.863 23 R HN 0.208 nan 8.270 nan 0.000 0.435 24 R N -0.019 120.511 120.500 0.051 0.000 1.536 24 R HA -0.174 4.166 4.340 -0.000 0.000 0.105 24 R C 1.898 178.231 176.300 0.056 0.000 0.562 24 R CA 1.921 58.056 56.100 0.058 0.000 1.837 24 R CB -0.400 29.920 30.300 0.034 0.000 0.508 24 R HN 0.398 nan 8.270 nan 0.000 0.728 25 Q N -0.324 119.496 119.800 0.033 0.000 2.295 25 Q HA -0.451 3.889 4.340 -0.000 0.000 0.220 25 Q C 1.994 178.007 176.000 0.023 0.000 1.074 25 Q CA 2.548 58.364 55.803 0.022 0.000 0.990 25 Q CB -0.597 28.149 28.738 0.013 0.000 1.087 25 Q HN 0.601 nan 8.270 nan 0.000 0.452 26 Q N 0.415 120.240 119.800 0.041 0.000 1.856 26 Q HA -0.178 4.162 4.340 -0.000 0.000 0.228 26 Q C 2.081 178.108 176.000 0.045 0.000 0.987 26 Q CA 1.476 57.300 55.803 0.035 0.000 0.873 26 Q CB -0.290 28.506 28.738 0.096 0.000 0.928 26 Q HN 0.433 nan 8.270 nan 0.000 0.425 27 I N 0.741 121.383 120.570 0.120 0.000 2.504 27 I HA -0.511 3.659 4.170 -0.000 0.000 0.230 27 I C 2.407 178.555 176.117 0.052 0.000 0.933 27 I CA 2.151 63.508 61.300 0.096 0.000 1.236 27 I CB -0.346 37.734 38.000 0.134 0.000 0.947 27 I HN 0.397 nan 8.210 nan 0.000 0.390 28 S N -0.589 115.136 115.700 0.041 0.000 2.369 28 S HA -0.292 4.178 4.470 -0.000 0.000 0.225 28 S C 1.905 176.520 174.600 0.025 0.000 1.043 28 S CA 2.300 60.516 58.200 0.026 0.000 1.074 28 S CB -0.787 62.424 63.200 0.019 0.000 0.962 28 S HN 0.550 nan 8.310 nan 0.000 0.433 29 T N 0.287 114.846 114.554 0.008 0.000 2.684 29 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 29 T C 1.168 175.891 174.700 0.038 0.000 1.036 29 T CA 1.142 63.234 62.100 -0.014 0.000 1.148 29 T CB -0.431 68.395 68.868 -0.070 0.000 0.863 29 T HN 0.587 nan 8.240 nan 0.000 0.436 30 W N 0.746 121.936 121.300 -0.183 0.000 2.560 30 W HA -0.010 4.650 4.660 -0.000 0.000 0.252 30 W C 1.724 178.105 176.519 -0.230 0.000 1.242 30 W CA -0.058 57.111 57.345 -0.293 0.000 1.242 30 W CB -0.091 29.052 29.460 -0.528 0.000 1.136 30 W HN 0.306 nan 8.180 nan 0.000 0.625 31 I N -0.485 120.170 120.570 0.141 0.000 2.499 31 I HA -0.171 3.999 4.170 -0.000 0.000 0.243 31 I C 1.165 177.318 176.117 0.060 0.000 1.085 31 I CA 0.843 62.172 61.300 0.048 0.000 1.422 31 I CB -0.350 37.660 38.000 0.016 0.000 1.165 31 I HN -0.344 nan 8.210 nan 0.000 0.440 32 D N 1.086 121.512 120.400 0.042 0.000 2.387 32 D HA -0.023 4.616 4.640 -0.000 0.000 0.257 32 D C 1.333 177.655 176.300 0.036 0.000 1.198 32 D CA 0.847 54.855 54.000 0.012 0.000 0.945 32 D CB -0.078 40.717 40.800 -0.007 0.000 0.907 32 D HN 0.410 nan 8.370 nan 0.000 0.518 33 I N -1.065 119.573 120.570 0.113 0.000 3.812 33 I HA -0.029 4.141 4.170 -0.000 0.000 0.292 33 I C 1.916 178.119 176.117 0.144 0.000 1.206 33 I CA -0.245 61.160 61.300 0.175 0.000 1.370 33 I CB 0.265 38.497 38.000 0.387 0.000 1.328 33 I HN -0.098 nan 8.210 nan 0.000 0.453 34 I N 1.086 121.729 120.570 0.122 0.000 2.036 34 I HA -0.305 3.865 4.170 -0.000 0.000 0.231 34 I C 2.689 178.804 176.117 -0.002 0.000 1.044 34 I CA 1.845 63.168 61.300 0.039 0.000 1.315 34 I CB -1.264 36.726 38.000 -0.017 0.000 1.051 34 I HN 0.327 nan 8.210 nan 0.000 0.391 35 S N 0.755 116.431 115.700 -0.040 0.000 2.418 35 S HA -0.395 4.075 4.470 -0.000 0.000 0.377 35 S C 1.936 176.336 174.600 -0.334 0.000 1.036 35 S CA 2.700 60.802 58.200 -0.164 0.000 2.111 35 S CB -0.679 62.462 63.200 -0.099 0.000 1.602 35 S HN 0.456 nan 8.310 nan 0.000 0.453 36 Q N -0.546 119.103 119.800 -0.252 0.000 2.344 36 Q HA -0.151 4.188 4.340 -0.000 0.000 0.212 36 Q C 1.780 177.616 176.000 -0.274 0.000 0.991 36 Q CA 2.109 57.733 55.803 -0.299 0.000 0.897 36 Q CB -0.703 27.938 28.738 -0.163 0.000 0.915 36 Q HN 0.805 nan 8.270 nan 0.000 0.438 37 Y N -0.882 119.239 120.300 -0.297 0.000 2.145 37 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 37 Y C 2.067 177.767 175.900 -0.333 0.000 1.145 37 Y CA 1.321 59.270 58.100 -0.252 0.000 1.148 37 Y CB -0.526 37.837 38.460 -0.160 0.000 0.981 37 Y HN 0.194 nan 8.280 nan 0.000 0.507 38 C N 0.412 119.435 119.300 -0.462 0.000 2.453 38 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 38 C C 2.502 176.959 174.990 -0.887 0.000 1.262 38 C CA 0.999 59.632 59.018 -0.642 0.000 1.718 38 C CB -1.162 26.238 27.740 -0.566 0.000 2.031 38 C HN 0.542 nan 8.230 nan 0.000 0.480 39 K N 1.378 120.927 120.400 -1.419 0.000 2.008 39 K HA -0.204 4.116 4.320 -0.000 0.000 0.226 39 K C 1.948 178.250 176.600 -0.497 0.000 0.994 39 K CA 2.715 58.214 56.287 -1.314 0.000 1.069 39 K CB -0.678 31.033 32.500 -1.316 0.000 0.760 39 K HN 0.487 nan 8.250 nan 0.000 0.465 40 T N -0.531 113.803 114.554 -0.367 0.000 2.837 40 T HA -0.226 4.124 4.350 -0.000 0.000 0.266 40 T C 1.600 176.161 174.700 -0.231 0.000 1.077 40 T CA 1.830 63.799 62.100 -0.218 0.000 1.133 40 T CB -0.237 68.534 68.868 -0.162 0.000 0.830 40 T HN 0.343 nan 8.240 nan 0.000 0.512 41 K N 1.503 121.680 120.400 -0.373 0.000 2.397 41 K HA 0.098 4.418 4.320 -0.000 0.000 0.202 41 K C 0.326 176.744 176.600 -0.303 0.000 1.022 41 K CA 0.045 56.102 56.287 -0.383 0.000 1.141 41 K CB 0.075 32.165 32.500 -0.683 0.000 0.857 41 K HN 0.646 nan 8.250 nan 0.000 0.514 42 K N -0.357 119.899 120.400 -0.239 0.000 3.069 42 K HA -0.193 4.127 4.320 -0.000 0.000 0.267 42 K C -0.436 176.021 176.600 -0.238 0.000 1.082 42 K CA 0.815 57.016 56.287 -0.143 0.000 0.782 42 K CB -2.410 30.093 32.500 0.004 0.000 1.230 42 K HN -0.028 nan 8.250 nan 0.000 0.488 43 I N -0.530 119.860 120.570 -0.300 0.000 2.934 43 I HA 0.339 4.508 4.170 -0.000 0.000 0.315 43 I C 1.407 177.338 176.117 -0.309 0.000 0.997 43 I CA -0.361 60.791 61.300 -0.247 0.000 1.184 43 I CB 0.380 38.274 38.000 -0.177 0.000 1.400 43 I HN 0.209 nan 8.210 nan 0.000 0.549 44 W N 0.890 122.299 121.300 0.182 0.000 3.412 44 W HA 0.199 4.859 4.660 -0.000 0.000 0.236 44 W C -0.428 176.398 176.519 0.512 0.000 1.030 44 W CA 0.233 57.784 57.345 0.344 0.000 1.850 44 W CB -0.219 29.394 29.460 0.256 0.000 0.979 44 W HN 0.375 nan 8.180 nan 0.000 0.716 45 Y N 0.366 121.057 120.300 0.652 0.000 2.446 45 Y HA 0.824 5.374 4.550 -0.000 0.000 0.338 45 Y C -0.570 175.441 175.900 0.186 0.000 1.055 45 Y CA -2.670 55.625 58.100 0.325 0.000 1.101 45 Y CB 0.904 39.307 38.460 -0.095 0.000 1.221 45 Y HN -0.102 nan 8.280 nan 0.000 0.460 46 M N 2.265 122.063 119.600 0.330 0.000 2.619 46 M HA 0.504 4.984 4.480 -0.000 0.000 0.297 46 M C -0.111 176.336 176.300 0.244 0.000 1.229 46 M CA -0.482 54.981 55.300 0.272 0.000 0.860 46 M CB 2.285 35.057 32.600 0.287 0.000 1.741 46 M HN 0.983 nan 8.290 nan 0.000 0.462 47 S N 1.223 117.057 115.700 0.223 0.000 2.327 47 S HA 0.392 4.861 4.470 -0.000 0.000 0.157 47 S C 0.675 175.444 174.600 0.282 0.000 1.227 47 S CA 0.367 58.660 58.200 0.154 0.000 1.907 47 S CB 0.049 63.324 63.200 0.126 0.000 0.563 47 S HN 0.666 nan 8.310 nan 0.000 0.377 48 V N 0.416 120.524 119.914 0.324 0.000 5.138 48 V HA 0.024 4.144 4.120 -0.000 0.000 0.125 48 V C 1.823 178.071 176.094 0.257 0.000 1.240 48 V CA 0.328 62.968 62.300 0.566 0.000 0.974 48 V CB -1.173 30.915 31.823 0.442 0.000 1.164 48 V HN 0.638 nan 8.190 nan 0.000 0.660 49 D N 2.038 122.540 120.400 0.170 0.000 2.472 49 D HA -0.082 4.558 4.640 -0.000 0.000 0.194 49 D C 0.815 177.137 176.300 0.036 0.000 1.023 49 D CA 2.865 56.926 54.000 0.100 0.000 0.869 49 D CB -0.166 40.683 40.800 0.080 0.000 0.997 49 D HN 1.085 nan 8.370 nan 0.000 0.463 50 G N -1.152 107.662 108.800 0.023 0.000 2.351 50 G HA2 0.202 4.162 3.960 -0.000 0.000 0.472 50 G HA3 0.202 4.162 3.960 -0.000 0.000 0.472 50 G C -0.518 174.386 174.900 0.006 0.000 1.570 50 G CA 0.227 45.287 45.100 -0.068 0.000 0.921 50 G HN 0.472 nan 8.290 nan 0.000 0.674 73 K N 1.197 121.634 120.400 0.062 0.000 2.509 73 K HA 0.600 4.919 4.320 -0.000 0.000 0.266 73 K C -1.569 175.060 176.600 0.047 0.000 0.987 73 K CA -0.939 55.387 56.287 0.065 0.000 0.868 73 K CB 1.910 34.462 32.500 0.086 0.000 1.421 73 K HN 0.497 nan 8.250 nan 0.000 0.444 74 N N 2.020 120.744 118.700 0.039 0.000 2.454 74 N HA 0.203 4.943 4.740 -0.000 0.000 0.291 74 N C 0.236 175.741 175.510 -0.009 0.000 1.079 74 N CA -0.327 52.717 53.050 -0.009 0.000 0.893 74 N CB 1.414 39.918 38.487 0.028 0.000 1.512 74 N HN 0.588 nan 8.380 nan 0.000 0.497 75 L N 2.473 123.579 121.223 -0.194 0.000 2.261 75 L HA -0.028 4.312 4.340 -0.000 0.000 0.216 75 L C 0.514 177.593 176.870 0.348 0.000 1.114 75 L CA 1.408 56.175 54.840 -0.123 0.000 0.777 75 L CB -0.021 41.756 42.059 -0.469 0.000 0.910 75 L HN 0.524 nan 8.230 nan 0.000 0.440 76 F N -2.335 117.566 119.950 -0.081 0.000 2.243 76 F HA 0.043 4.569 4.527 -0.000 0.000 0.205 76 F C 2.157 177.986 175.800 0.048 0.000 1.141 76 F CA -0.644 57.266 58.000 -0.151 0.000 1.193 76 F CB -0.815 37.968 39.000 -0.362 0.000 1.576 76 F HN -0.183 nan 8.300 nan 0.000 0.484 77 N N 1.661 120.527 118.700 0.276 0.000 2.106 77 N HA -0.337 4.403 4.740 -0.000 0.000 0.200 77 N C 1.360 176.991 175.510 0.202 0.000 1.014 77 N CA 2.419 55.590 53.050 0.202 0.000 0.891 77 N CB -0.985 37.584 38.487 0.138 0.000 1.069 77 N HN 0.389 nan 8.380 nan 0.000 0.490 78 N N 1.307 120.111 118.700 0.173 0.000 2.165 78 N HA -0.288 4.452 4.740 -0.000 0.000 0.198 78 N C -0.029 175.599 175.510 0.196 0.000 0.999 78 N CA 1.430 54.574 53.050 0.156 0.000 0.893 78 N CB -0.591 37.978 38.487 0.136 0.000 1.025 78 N HN 0.267 nan 8.380 nan 0.000 0.456 79 E N 0.658 121.038 120.200 0.300 0.000 2.637 79 E HA -0.145 4.205 4.350 -0.000 0.000 0.231 79 E C -0.283 176.412 176.600 0.158 0.000 1.226 79 E CA 0.498 57.084 56.400 0.309 0.000 0.950 79 E CB -0.864 29.110 29.700 0.457 0.000 1.049 79 E HN 0.288 nan 8.360 nan 0.000 0.494 80 D N 3.101 123.576 120.400 0.125 0.000 2.360 80 D HA -0.024 4.616 4.640 -0.000 0.000 0.210 80 D C 0.846 177.172 176.300 0.043 0.000 1.047 80 D CA 0.023 54.068 54.000 0.074 0.000 0.854 80 D CB 0.379 41.221 40.800 0.070 0.000 0.936 80 D HN 0.404 nan 8.370 nan 0.000 0.514 81 I N 1.038 121.632 120.570 0.039 0.000 3.812 81 I HA -0.019 4.151 4.170 -0.000 0.000 0.320 81 I C 1.303 177.408 176.117 -0.020 0.000 1.276 81 I CA 0.591 61.899 61.300 0.013 0.000 1.164 81 I CB -0.183 37.827 38.000 0.017 0.000 1.009 81 I HN -0.003 nan 8.210 nan 0.000 0.431 82 Q N 0.483 120.257 119.800 -0.043 0.000 1.843 82 Q HA 0.458 4.798 4.340 -0.000 0.000 0.158 82 Q C -0.438 175.521 176.000 -0.069 0.000 0.469 82 Q CA -0.673 55.077 55.803 -0.089 0.000 0.656 82 Q CB 0.617 29.242 28.738 -0.188 0.000 1.214 82 Q HN 0.121 nan 8.270 nan 0.000 0.292 83 R N 1.038 121.478 120.500 -0.101 0.000 2.739 83 R HA 0.361 4.701 4.340 -0.000 0.000 0.266 83 R C -1.022 175.298 176.300 0.032 0.000 1.044 83 R CA -0.258 55.826 56.100 -0.027 0.000 0.885 83 R CB 0.047 30.329 30.300 -0.029 0.000 1.260 83 R HN 0.468 nan 8.270 nan 0.000 0.477 84 S N 0.061 115.852 115.700 0.152 0.000 2.641 84 S HA 0.491 4.960 4.470 -0.000 0.000 0.261 84 S C 0.682 175.456 174.600 0.290 0.000 1.257 84 S CA -0.281 58.093 58.200 0.291 0.000 0.983 84 S CB 0.891 64.203 63.200 0.186 0.000 0.990 84 S HN 0.730 nan 8.310 nan 0.000 0.572 85 V N -0.017 119.982 119.914 0.142 0.000 3.556 85 V HA 0.647 4.767 4.120 -0.000 0.000 0.292 85 V C 0.263 176.361 176.094 0.006 0.000 1.030 85 V CA -0.194 62.086 62.300 -0.034 0.000 1.009 85 V CB 1.632 33.174 31.823 -0.469 0.000 1.242 85 V HN 1.121 nan 8.190 nan 0.000 0.431 86 S N 0.581 116.289 115.700 0.013 0.000 2.501 86 S HA 0.352 4.822 4.470 -0.000 0.000 0.301 86 S C 0.460 175.083 174.600 0.038 0.000 1.096 86 S CA -0.237 57.993 58.200 0.050 0.000 1.063 86 S CB 1.719 64.964 63.200 0.076 0.000 1.042 86 S HN 0.825 nan 8.310 nan 0.000 0.494 87 Q N 2.935 122.767 119.800 0.054 0.000 2.014 87 Q HA -0.110 4.230 4.340 -0.000 0.000 0.207 87 Q C 1.928 177.978 176.000 0.082 0.000 0.993 87 Q CA 2.627 58.474 55.803 0.073 0.000 0.850 87 Q CB -1.088 27.700 28.738 0.082 0.000 0.916 87 Q HN 0.724 nan 8.270 nan 0.000 0.417 88 V N 0.543 120.504 119.914 0.078 0.000 2.324 88 V HA -0.260 3.859 4.120 -0.000 0.000 0.250 88 V C 2.094 178.266 176.094 0.130 0.000 1.060 88 V CA 1.987 64.335 62.300 0.080 0.000 1.042 88 V CB -0.817 31.029 31.823 0.039 0.000 0.650 88 V HN 0.339 nan 8.190 nan 0.000 0.450 89 F N 0.450 120.346 119.950 -0.091 0.000 2.060 89 F HA -0.109 4.417 4.527 -0.000 0.000 0.295 89 F C 2.113 177.777 175.800 -0.226 0.000 1.120 89 F CA 1.171 59.082 58.000 -0.149 0.000 1.205 89 F CB -0.787 38.102 39.000 -0.186 0.000 0.986 89 F HN 0.071 nan 8.300 nan 0.000 0.470 90 I N 1.150 121.624 120.570 -0.160 0.000 2.109 90 I HA -0.431 3.739 4.170 -0.000 0.000 0.233 90 I C 2.218 178.230 176.117 -0.174 0.000 1.005 90 I CA 2.311 63.370 61.300 -0.402 0.000 1.294 90 I CB -1.112 36.789 38.000 -0.164 0.000 1.005 90 I HN 0.091 nan 8.210 nan 0.000 0.392 91 D N 0.058 120.522 120.400 0.108 0.000 2.218 91 D HA -0.256 4.384 4.640 -0.000 0.000 0.194 91 D C 2.134 178.552 176.300 0.196 0.000 1.007 91 D CA 1.577 55.732 54.000 0.258 0.000 0.879 91 D CB -0.350 40.575 40.800 0.208 0.000 0.918 91 D HN 0.531 nan 8.370 nan 0.000 0.449 92 E N -0.239 120.052 120.200 0.152 0.000 2.046 92 E HA -0.089 4.260 4.350 -0.000 0.000 0.190 92 E C 2.408 179.080 176.600 0.121 0.000 0.982 92 E CA 0.268 56.766 56.400 0.163 0.000 0.800 92 E CB -0.019 29.811 29.700 0.218 0.000 0.756 92 E HN 0.257 nan 8.360 nan 0.000 0.449 93 I N 0.021 120.585 120.570 -0.010 0.000 2.118 93 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 93 I C 2.144 178.178 176.117 -0.139 0.000 1.070 93 I CA 1.451 62.610 61.300 -0.234 0.000 1.327 93 I CB -0.516 37.040 38.000 -0.740 0.000 1.034 93 I HN 0.355 nan 8.210 nan 0.000 0.405 94 W N 0.713 121.909 121.300 -0.173 0.000 2.248 94 W HA -0.369 4.290 4.660 -0.000 0.000 0.328 94 W C 3.158 179.603 176.519 -0.123 0.000 1.251 94 W CA 1.418 58.602 57.345 -0.267 0.000 1.178 94 W CB -0.911 28.358 29.460 -0.320 0.000 1.167 94 W HN 0.100 nan 8.180 nan 0.000 0.460 95 S N 0.126 115.981 115.700 0.257 0.000 2.426 95 S HA -0.444 4.026 4.470 -0.000 0.000 0.253 95 S C 1.786 176.460 174.600 0.122 0.000 1.104 95 S CA 2.419 60.722 58.200 0.172 0.000 1.158 95 S CB -0.755 62.531 63.200 0.142 0.000 1.043 95 S HN 0.365 nan 8.310 nan 0.000 0.443 96 Q N 0.030 119.889 119.800 0.099 0.000 2.437 96 Q HA 0.120 4.460 4.340 -0.000 0.000 0.210 96 Q C 1.885 177.928 176.000 0.071 0.000 0.972 96 Q CA 1.534 57.381 55.803 0.074 0.000 0.903 96 Q CB -0.329 28.447 28.738 0.064 0.000 0.967 96 Q HN 0.808 nan 8.270 nan 0.000 0.486 97 M N -1.653 118.000 119.600 0.088 0.000 2.325 97 M HA -0.051 4.429 4.480 -0.000 0.000 0.265 97 M C 1.706 178.069 176.300 0.106 0.000 1.094 97 M CA 1.181 56.537 55.300 0.094 0.000 1.161 97 M CB -0.142 32.535 32.600 0.127 0.000 1.358 97 M HN 0.139 nan 8.290 nan 0.000 0.446 98 T N 1.179 115.809 114.554 0.126 0.000 2.428 98 T HA -0.308 4.042 4.350 -0.000 0.000 0.248 98 T C 1.612 176.363 174.700 0.085 0.000 1.284 98 T CA 2.420 64.592 62.100 0.120 0.000 1.217 98 T CB -0.414 68.537 68.868 0.138 0.000 0.864 98 T HN 0.420 nan 8.240 nan 0.000 0.402 99 K N 0.683 121.128 120.400 0.075 0.000 2.071 99 K HA -0.243 4.076 4.320 -0.000 0.000 0.217 99 K C 2.048 178.678 176.600 0.049 0.000 1.054 99 K CA 2.226 58.547 56.287 0.057 0.000 0.937 99 K CB -0.243 32.289 32.500 0.053 0.000 0.719 99 K HN 0.468 nan 8.250 nan 0.000 0.454 100 E N -0.545 119.686 120.200 0.051 0.000 2.515 100 E HA -0.019 4.331 4.350 -0.000 0.000 0.201 100 E C 0.200 176.824 176.600 0.041 0.000 1.071 100 E CA 0.324 56.749 56.400 0.041 0.000 0.880 100 E CB -0.122 29.601 29.700 0.039 0.000 0.828 100 E HN 0.602 nan 8.360 nan 0.000 0.540 101 G N 1.806 110.636 108.800 0.051 0.000 2.487 101 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.243 101 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.243 101 G C 0.254 175.185 174.900 0.051 0.000 0.918 101 G CA 0.549 45.679 45.100 0.049 0.000 1.260 101 G HN 0.250 nan 8.290 nan 0.000 0.408 102 K N -0.543 119.903 120.400 0.077 0.000 2.604 102 K HA 0.132 4.452 4.320 -0.000 0.000 0.201 102 K C 1.070 177.756 176.600 0.144 0.000 1.733 102 K CA 0.689 57.030 56.287 0.089 0.000 1.115 102 K CB 0.452 33.000 32.500 0.080 0.000 1.532 102 K HN 0.960 nan 8.250 nan 0.000 0.595 103 C N 0.017 119.412 119.300 0.157 0.000 2.719 103 C HA 0.890 5.350 4.460 -0.000 0.000 0.327 103 C C -0.951 174.153 174.990 0.191 0.000 1.238 103 C CA -1.207 57.930 59.018 0.198 0.000 1.727 103 C CB 0.944 28.770 27.740 0.144 0.000 2.256 103 C HN 0.145 nan 8.230 nan 0.000 0.489 104 L N 2.166 123.521 121.223 0.219 0.000 2.482 104 L HA 0.750 5.090 4.340 -0.000 0.000 0.263 104 L C -2.551 174.249 176.870 -0.117 0.000 0.957 104 L CA -1.849 53.036 54.840 0.076 0.000 0.836 104 L CB 2.620 44.688 42.059 0.014 0.000 1.324 104 L HN 0.665 nan 8.230 nan 0.000 0.406 105 P HA 0.569 nan 4.420 nan 0.000 0.278 105 P C -1.199 175.835 177.300 -0.443 0.000 1.238 105 P CA -0.089 62.627 63.100 -0.639 0.000 0.794 105 P CB 1.642 33.050 31.700 -0.486 0.000 0.955 106 I N 0.483 120.759 120.570 -0.489 0.000 2.890 106 I HA 0.182 4.352 4.170 -0.000 0.000 0.301 106 I C 0.646 176.571 176.117 -0.319 0.000 1.579 106 I CA -0.471 60.625 61.300 -0.341 0.000 0.959 106 I CB 1.963 39.755 38.000 -0.348 0.000 1.368 106 I HN 0.333 nan 8.210 nan 0.000 0.536 107 D N 0.609 120.877 120.400 -0.221 0.000 2.482 107 D HA 0.077 4.716 4.640 -0.000 0.000 0.251 107 D C 0.916 177.115 176.300 -0.167 0.000 1.073 107 D CA 0.522 54.414 54.000 -0.180 0.000 0.892 107 D CB 1.476 42.204 40.800 -0.120 0.000 1.202 107 D HN 0.696 nan 8.370 nan 0.000 0.496 108 Q N -0.805 118.910 119.800 -0.141 0.000 1.654 108 Q HA 0.057 4.397 4.340 -0.000 0.000 0.164 108 Q C -0.762 175.211 176.000 -0.045 0.000 0.649 108 Q CA 0.093 55.836 55.803 -0.101 0.000 0.708 108 Q CB 0.815 29.518 28.738 -0.058 0.000 1.177 108 Q HN -0.018 nan 8.270 nan 0.000 0.367 109 S N 0.821 116.497 115.700 -0.041 0.000 2.448 109 S HA 0.426 4.895 4.470 -0.000 0.000 0.320 109 S C 0.747 175.352 174.600 0.008 0.000 1.071 109 S CA 0.096 58.298 58.200 0.004 0.000 1.113 109 S CB 1.300 64.507 63.200 0.012 0.000 0.972 109 S HN 0.538 nan 8.310 nan 0.000 0.465 110 G N 4.296 113.153 108.800 0.095 0.000 2.859 110 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.236 110 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.236 110 G C 0.766 175.679 174.900 0.022 0.000 1.207 110 G CA 0.830 46.017 45.100 0.143 0.000 0.769 110 G HN 0.604 nan 8.290 nan 0.000 0.674 111 R N 0.563 121.152 120.500 0.148 0.000 2.903 111 R HA 0.128 4.467 4.340 -0.000 0.000 0.277 111 R C 0.494 176.786 176.300 -0.013 0.000 0.973 111 R CA 0.822 56.969 56.100 0.079 0.000 1.149 111 R CB -0.062 30.296 30.300 0.097 0.000 1.068 111 R HN 0.516 nan 8.270 nan 0.000 0.470 112 R N -0.884 119.603 120.500 -0.021 0.000 3.018 112 R HA 0.545 4.884 4.340 -0.000 0.000 0.243 112 R C -0.885 175.395 176.300 -0.033 0.000 1.315 112 R CA -0.826 55.243 56.100 -0.051 0.000 1.039 112 R CB 1.434 31.689 30.300 -0.075 0.000 1.315 112 R HN 0.510 nan 8.270 nan 0.000 0.492 113 S N -0.662 115.010 115.700 -0.046 0.000 2.240 113 S HA 0.054 4.524 4.470 -0.000 0.000 0.234 113 S C -0.073 174.499 174.600 -0.046 0.000 0.850 113 S CA -0.581 57.599 58.200 -0.033 0.000 1.015 113 S CB 1.184 64.369 63.200 -0.026 0.000 1.268 113 S HN 0.625 nan 8.310 nan 0.000 0.384 114 S N 2.437 118.115 115.700 -0.036 0.000 2.476 114 S HA -0.249 4.220 4.470 -0.000 0.000 0.266 114 S C 1.607 176.184 174.600 -0.039 0.000 1.055 114 S CA 1.816 59.997 58.200 -0.033 0.000 1.010 114 S CB -0.204 62.992 63.200 -0.008 0.000 0.777 114 S HN 0.702 nan 8.310 nan 0.000 0.497 115 N N -0.318 118.358 118.700 -0.039 0.000 2.269 115 N HA 0.099 4.838 4.740 -0.000 0.000 0.236 115 N C 1.765 177.239 175.510 -0.060 0.000 1.101 115 N CA 0.937 53.965 53.050 -0.038 0.000 1.155 115 N CB -0.998 37.476 38.487 -0.023 0.000 1.526 115 N HN 0.126 nan 8.380 nan 0.000 0.582 116 T N 1.456 115.978 114.554 -0.053 0.000 2.788 116 T HA -0.063 4.286 4.350 -0.000 0.000 0.268 116 T C 1.361 176.006 174.700 -0.091 0.000 1.044 116 T CA 1.460 63.522 62.100 -0.064 0.000 1.139 116 T CB -0.424 68.416 68.868 -0.046 0.000 0.867 116 T HN 0.354 nan 8.240 nan 0.000 0.454 117 T N 1.966 116.467 114.554 -0.088 0.000 3.219 117 T HA 0.109 4.458 4.350 -0.000 0.000 0.249 117 T C 0.684 175.283 174.700 -0.168 0.000 1.099 117 T CA 0.158 62.193 62.100 -0.108 0.000 0.988 117 T CB -0.305 68.522 68.868 -0.069 0.000 0.999 117 T HN 0.530 nan 8.240 nan 0.000 0.550 118 T N -0.398 114.042 114.554 -0.190 0.000 2.991 118 T HA 0.554 4.904 4.350 -0.000 0.000 0.347 118 T C -0.001 174.509 174.700 -0.316 0.000 1.122 118 T CA -0.658 61.265 62.100 -0.295 0.000 1.062 118 T CB 1.201 69.938 68.868 -0.218 0.000 1.043 118 T HN -0.055 nan 8.240 nan 0.000 0.491 119 T N 2.251 116.552 114.554 -0.423 0.000 4.725 119 T HA 0.246 4.596 4.350 -0.000 0.000 0.325 119 T C -0.381 174.105 174.700 -0.357 0.000 0.880 119 T CA -0.762 61.144 62.100 -0.324 0.000 0.781 119 T CB -0.139 68.616 68.868 -0.189 0.000 0.929 119 T HN 1.047 nan 8.240 nan 0.000 0.447 120 R N -0.318 119.839 120.500 -0.572 0.000 2.858 120 R HA 0.580 4.920 4.340 -0.000 0.000 0.252 120 R C -2.429 173.429 176.300 -0.736 0.000 1.063 120 R CA -0.950 54.858 56.100 -0.487 0.000 0.955 120 R CB 0.594 30.611 30.300 -0.473 0.000 1.259 120 R HN 0.039 nan 8.270 nan 0.000 0.477 121 Y N 1.775 121.818 120.300 -0.429 0.000 2.391 121 Y HA 0.494 5.044 4.550 -0.000 0.000 0.341 121 Y C -0.771 175.043 175.900 -0.144 0.000 0.965 121 Y CA -0.852 56.999 58.100 -0.414 0.000 1.067 121 Y CB 2.203 40.204 38.460 -0.766 0.000 1.199 121 Y HN 0.494 nan 8.280 nan 0.000 0.450 122 F N 4.318 124.366 119.950 0.163 0.000 2.371 122 F HA 0.266 4.793 4.527 -0.000 0.000 0.363 122 F C 0.471 176.428 175.800 0.263 0.000 1.122 122 F CA -0.784 57.369 58.000 0.256 0.000 1.129 122 F CB 0.416 39.540 39.000 0.207 0.000 1.173 122 F HN 0.422 nan 8.300 nan 0.000 0.489 123 I N 3.113 124.007 120.570 0.541 0.000 1.956 123 I HA -0.067 4.103 4.170 -0.000 0.000 0.157 123 I C 0.152 176.535 176.117 0.444 0.000 1.453 123 I CA 0.473 62.063 61.300 0.484 0.000 0.557 123 I CB -0.182 38.127 38.000 0.515 0.000 1.922 123 I HN 0.438 nan 8.210 nan 0.000 1.166 124 L N -0.473 121.102 121.223 0.587 0.000 3.996 124 L HA -0.012 4.328 4.340 -0.000 0.000 0.218 124 L C 0.006 177.065 176.870 0.315 0.000 1.038 124 L CA -0.290 54.687 54.840 0.228 0.000 1.412 124 L CB -0.110 41.982 42.059 0.055 0.000 1.786 124 L HN 0.630 nan 8.230 nan 0.000 0.734 125 W N 1.273 122.327 121.300 -0.409 0.000 2.260 125 W HA -0.167 4.493 4.660 -0.000 0.000 0.326 125 W C 1.116 177.393 176.519 -0.404 0.000 1.229 125 W CA 0.228 57.354 57.345 -0.366 0.000 1.190 125 W CB -0.243 28.988 29.460 -0.383 0.000 1.177 125 W HN 0.258 nan 8.180 nan 0.000 0.457 126 K N 0.852 121.010 120.400 -0.403 0.000 2.120 126 K HA 0.134 4.453 4.320 -0.000 0.000 0.245 126 K C 0.531 176.899 176.600 -0.387 0.000 1.024 126 K CA -0.338 55.723 56.287 -0.376 0.000 0.906 126 K CB 1.046 33.292 32.500 -0.423 0.000 1.051 126 K HN -0.154 nan 8.250 nan 0.000 0.491 127 S N 0.015 115.594 115.700 -0.202 0.000 2.731 127 S HA -0.070 4.400 4.470 -0.000 0.000 0.249 127 S C 1.350 175.872 174.600 -0.130 0.000 1.390 127 S CA 0.331 58.460 58.200 -0.118 0.000 0.964 127 S CB 0.058 63.233 63.200 -0.040 0.000 0.965 127 S HN 0.471 nan 8.310 nan 0.000 0.579 128 L N 0.464 121.679 121.223 -0.014 0.000 2.023 128 L HA 0.153 4.493 4.340 -0.000 0.000 0.205 128 L C 1.989 178.953 176.870 0.157 0.000 1.073 128 L CA 1.799 56.684 54.840 0.075 0.000 0.745 128 L CB -1.284 40.827 42.059 0.087 0.000 0.900 128 L HN 0.739 nan 8.230 nan 0.000 0.435 129 D N -0.710 119.756 120.400 0.109 0.000 2.323 129 D HA -0.064 4.576 4.640 -0.000 0.000 0.209 129 D C 1.694 178.062 176.300 0.113 0.000 0.973 129 D CA 0.849 54.921 54.000 0.120 0.000 0.874 129 D CB -0.189 40.664 40.800 0.087 0.000 0.930 129 D HN 0.420 nan 8.370 nan 0.000 0.521 130 S N -0.327 115.419 115.700 0.076 0.000 2.547 130 S HA -0.030 4.439 4.470 -0.000 0.000 0.235 130 S C 1.202 175.916 174.600 0.190 0.000 0.980 130 S CA 0.178 58.411 58.200 0.056 0.000 0.941 130 S CB -0.329 62.850 63.200 -0.033 0.000 0.763 130 S HN 0.493 nan 8.310 nan 0.000 0.532 131 W N 0.918 122.169 121.300 -0.082 0.000 2.580 131 W HA 0.087 4.747 4.660 -0.000 0.000 0.287 131 W C 2.523 178.974 176.519 -0.114 0.000 1.175 131 W CA 0.303 57.573 57.345 -0.126 0.000 1.409 131 W CB -0.090 29.323 29.460 -0.078 0.000 1.101 131 W HN 0.300 nan 8.180 nan 0.000 0.558 132 A N 0.466 123.398 122.820 0.186 0.000 1.834 132 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 132 A C 1.886 179.482 177.584 0.019 0.000 1.203 132 A CA 2.464 54.550 52.037 0.081 0.000 0.621 132 A CB -1.386 17.673 19.000 0.098 0.000 0.841 132 A HN 0.192 nan 8.150 nan 0.000 0.446 133 S N -0.727 114.996 115.700 0.038 0.000 2.400 133 S HA -0.168 4.302 4.470 -0.000 0.000 0.234 133 S C 1.019 175.605 174.600 -0.023 0.000 1.049 133 S CA 1.416 59.624 58.200 0.014 0.000 1.039 133 S CB -0.434 62.785 63.200 0.031 0.000 0.856 133 S HN 0.344 nan 8.310 nan 0.000 0.465 134 L N 1.280 122.465 121.223 -0.063 0.000 2.672 134 L HA 0.317 4.656 4.340 -0.000 0.000 0.238 134 L C 0.490 177.145 176.870 -0.358 0.000 1.392 134 L CA 0.464 55.206 54.840 -0.163 0.000 1.238 134 L CB -0.441 41.487 42.059 -0.219 0.000 1.548 134 L HN 0.296 nan 8.230 nan 0.000 0.423 135 I N -2.236 118.261 120.570 -0.122 0.000 4.787 135 I HA -0.035 4.135 4.170 -0.000 0.000 0.309 135 I C 0.885 176.738 176.117 -0.439 0.000 1.169 135 I CA -0.036 61.252 61.300 -0.020 0.000 1.360 135 I CB 0.308 38.321 38.000 0.022 0.000 1.591 135 I HN 0.055 nan 8.210 nan 0.000 0.480 136 L N 1.823 122.808 121.223 -0.396 0.000 2.551 136 L HA -0.030 4.310 4.340 -0.000 0.000 0.228 136 L C 2.061 178.840 176.870 -0.151 0.000 1.153 136 L CA 1.322 55.884 54.840 -0.464 0.000 0.851 136 L CB -0.976 41.022 42.059 -0.102 0.000 0.959 136 L HN 0.288 nan 8.230 nan 0.000 0.451 137 Q N -2.139 117.682 119.800 0.034 0.000 2.392 137 Q HA -0.089 4.251 4.340 -0.000 0.000 0.203 137 Q C 1.997 178.207 176.000 0.350 0.000 0.917 137 Q CA 0.369 56.367 55.803 0.325 0.000 0.939 137 Q CB -0.263 28.756 28.738 0.469 0.000 1.063 137 Q HN 0.714 nan 8.270 nan 0.000 0.516 138 W N -0.164 120.980 121.300 -0.261 0.000 2.584 138 W HA -0.009 4.651 4.660 -0.000 0.000 0.264 138 W C 0.449 177.032 176.519 0.107 0.000 1.264 138 W CA 0.495 57.561 57.345 -0.465 0.000 1.306 138 W CB 0.235 29.568 29.460 -0.212 0.000 1.110 138 W HN 0.038 nan 8.180 nan 0.000 0.606 139 F N -0.206 119.750 119.950 0.011 0.000 2.727 139 F HA 0.103 4.630 4.527 -0.000 0.000 0.302 139 F C 2.013 177.779 175.800 -0.056 0.000 1.097 139 F CA -0.225 57.705 58.000 -0.116 0.000 1.330 139 F CB -0.089 38.888 39.000 -0.039 0.000 1.084 139 F HN -0.177 nan 8.300 nan 0.000 0.578 140 E N 0.246 120.555 120.200 0.182 0.000 2.340 140 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 140 E C 0.669 177.334 176.600 0.108 0.000 0.996 140 E CA 0.718 57.205 56.400 0.146 0.000 0.869 140 E CB 0.229 30.040 29.700 0.184 0.000 0.835 140 E HN 0.279 nan 8.360 nan 0.000 0.493 141 D N -0.932 119.519 120.400 0.085 0.000 2.594 141 D HA 0.163 4.803 4.640 -0.000 0.000 0.256 141 D C 0.402 176.667 176.300 -0.060 0.000 1.393 141 D CA 0.115 54.151 54.000 0.060 0.000 0.797 141 D CB 0.669 41.572 40.800 0.172 0.000 1.110 141 D HN -0.128 nan 8.370 nan 0.000 0.495 142 S N -1.187 114.396 115.700 -0.194 0.000 2.539 142 S HA 0.262 4.732 4.470 -0.000 0.000 0.226 142 S C 1.190 175.611 174.600 -0.298 0.000 1.054 142 S CA 0.371 58.337 58.200 -0.391 0.000 0.910 142 S CB 1.411 64.073 63.200 -0.897 0.000 0.818 142 S HN 0.400 nan 8.310 nan 0.000 0.490 143 G N 2.657 111.328 108.800 -0.216 0.000 2.370 143 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.295 143 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.295 143 G C -0.026 174.723 174.900 -0.251 0.000 1.045 143 G CA 0.210 45.202 45.100 -0.179 0.000 1.199 143 G HN 0.454 nan 8.290 nan 0.000 0.513 144 K N -0.468 119.734 120.400 -0.330 0.000 2.722 144 K HA 0.175 4.495 4.320 -0.000 0.000 0.174 144 K C 1.807 178.078 176.600 -0.548 0.000 1.173 144 K CA -0.297 55.736 56.287 -0.423 0.000 1.143 144 K CB 0.212 32.387 32.500 -0.542 0.000 0.850 144 K HN 0.279 nan 8.250 nan 0.000 0.477 145 L N 0.803 121.788 121.223 -0.398 0.000 2.127 145 L HA -0.194 4.146 4.340 -0.000 0.000 0.211 145 L C 2.005 178.695 176.870 -0.300 0.000 1.089 145 L CA 1.337 55.969 54.840 -0.347 0.000 0.757 145 L CB -0.421 41.580 42.059 -0.096 0.000 0.899 145 L HN 0.282 nan 8.230 nan 0.000 0.434 146 N N -1.209 117.348 118.700 -0.238 0.000 2.432 146 N HA -0.018 4.722 4.740 -0.000 0.000 0.174 146 N C 1.213 176.620 175.510 -0.172 0.000 1.037 146 N CA 0.164 53.114 53.050 -0.166 0.000 0.892 146 N CB 0.239 38.657 38.487 -0.114 0.000 1.049 146 N HN 0.378 nan 8.380 nan 0.000 0.442 147 Q N -0.212 119.462 119.800 -0.209 0.000 0.692 147 Q HA -0.075 4.265 4.340 -0.000 0.000 0.929 147 Q C -0.440 175.476 176.000 -0.141 0.000 0.845 147 Q CA 0.844 56.543 55.803 -0.174 0.000 0.909 147 Q CB 0.084 28.702 28.738 -0.200 0.000 1.037 147 Q HN -0.057 nan 8.270 nan 0.000 0.150 148 V N 0.692 120.531 119.914 -0.125 0.000 2.928 148 V HA 0.213 4.333 4.120 -0.000 0.000 0.257 148 V C -1.274 174.779 176.094 -0.069 0.000 1.105 148 V CA -0.258 61.991 62.300 -0.085 0.000 0.939 148 V CB 0.828 32.612 31.823 -0.065 0.000 1.058 148 V HN 0.412 nan 8.190 nan 0.000 0.495 149 I N 1.569 122.107 120.570 -0.053 0.000 2.525 149 I HA 0.684 4.854 4.170 -0.000 0.000 0.301 149 I C 0.423 176.541 176.117 0.001 0.000 0.992 149 I CA -0.492 60.794 61.300 -0.022 0.000 1.162 149 I CB 1.913 39.913 38.000 -0.001 0.000 1.332 149 I HN 0.431 nan 8.210 nan 0.000 0.458 150 T N 3.147 117.703 114.554 0.004 0.000 2.912 150 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 150 T C 1.170 175.884 174.700 0.024 0.000 0.989 150 T CA -0.594 61.513 62.100 0.011 0.000 0.995 150 T CB 0.938 69.814 68.868 0.013 0.000 1.077 150 T HN 0.577 nan 8.240 nan 0.000 0.531 151 L N 1.111 122.347 121.223 0.023 0.000 1.994 151 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 151 L C 2.237 179.109 176.870 0.004 0.000 1.071 151 L CA 1.517 56.354 54.840 -0.005 0.000 0.745 151 L CB -0.818 41.238 42.059 -0.004 0.000 0.892 151 L HN 0.719 nan 8.230 nan 0.000 0.431 152 Y N 1.082 121.343 120.300 -0.065 0.000 2.387 152 Y HA -0.298 4.251 4.550 -0.000 0.000 0.280 152 Y C 2.423 178.279 175.900 -0.074 0.000 1.196 152 Y CA 1.233 59.295 58.100 -0.064 0.000 1.322 152 Y CB -0.121 38.312 38.460 -0.046 0.000 0.970 152 Y HN 0.291 nan 8.280 nan 0.000 0.564 153 E N -0.258 119.980 120.200 0.063 0.000 2.179 153 E HA -0.108 4.242 4.350 -0.000 0.000 0.236 153 E C 2.140 178.693 176.600 -0.079 0.000 0.843 153 E CA 0.873 57.281 56.400 0.013 0.000 1.245 153 E CB -1.095 28.623 29.700 0.030 0.000 1.113 153 E HN 0.280 nan 8.360 nan 0.000 0.548 154 L N 1.116 122.288 121.223 -0.085 0.000 2.326 154 L HA -0.254 4.085 4.340 -0.000 0.000 0.218 154 L C 2.155 178.739 176.870 -0.477 0.000 1.098 154 L CA 2.307 56.995 54.840 -0.252 0.000 0.778 154 L CB -2.199 39.729 42.059 -0.218 0.000 0.893 154 L HN 0.215 nan 8.230 nan 0.000 0.440 155 S N -1.100 114.390 115.700 -0.349 0.000 2.357 155 S HA 0.087 4.557 4.470 -0.000 0.000 0.209 155 S C 0.970 175.400 174.600 -0.285 0.000 1.023 155 S CA 0.040 58.016 58.200 -0.374 0.000 0.933 155 S CB -0.098 62.892 63.200 -0.349 0.000 0.897 155 S HN 0.585 nan 8.310 nan 0.000 0.529 156 E N 0.120 120.165 120.200 -0.258 0.000 3.099 156 E HA 0.501 4.851 4.350 -0.000 0.000 0.259 156 E C 1.238 177.753 176.600 -0.141 0.000 1.274 156 E CA -0.200 56.067 56.400 -0.221 0.000 1.111 156 E CB 0.181 29.706 29.700 -0.292 0.000 1.327 156 E HN 0.578 nan 8.360 nan 0.000 0.652 157 G N 1.066 109.803 108.800 -0.106 0.000 3.181 157 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.322 157 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.322 157 G C 0.369 175.240 174.900 -0.049 0.000 1.246 157 G CA 0.623 45.693 45.100 -0.050 0.000 0.989 157 G HN 0.601 nan 8.290 nan 0.000 0.607 158 D N 1.068 121.452 120.400 -0.027 0.000 2.571 158 D HA 0.352 4.992 4.640 -0.000 0.000 0.239 158 D C 1.016 177.319 176.300 0.005 0.000 1.267 158 D CA -0.027 53.970 54.000 -0.005 0.000 0.823 158 D CB 0.494 41.305 40.800 0.019 0.000 1.056 158 D HN 0.315 nan 8.370 nan 0.000 0.494 159 E N -0.656 119.508 120.200 -0.060 0.000 2.601 159 E HA 0.103 4.453 4.350 -0.000 0.000 0.219 159 E C 0.171 176.640 176.600 -0.219 0.000 0.964 159 E CA 0.141 56.458 56.400 -0.138 0.000 1.050 159 E CB 0.761 30.366 29.700 -0.158 0.000 1.068 159 E HN -0.119 nan 8.360 nan 0.000 0.496 160 T N 1.791 116.245 114.554 -0.166 0.000 3.843 160 T HA 0.168 4.518 4.350 -0.000 0.000 0.227 160 T C 0.747 175.403 174.700 -0.073 0.000 1.043 160 T CA -0.085 61.880 62.100 -0.225 0.000 1.012 160 T CB -0.461 68.157 68.868 -0.416 0.000 1.279 160 T HN -0.147 nan 8.240 nan 0.000 0.730 161 V N 0.941 120.852 119.914 -0.006 0.000 3.799 161 V HA 0.185 4.305 4.120 -0.000 0.000 0.273 161 V C 1.456 177.697 176.094 0.245 0.000 0.973 161 V CA -0.840 61.519 62.300 0.098 0.000 0.979 161 V CB 0.368 32.186 31.823 -0.008 0.000 1.242 161 V HN 0.380 nan 8.190 nan 0.000 0.426 162 N N -0.267 118.629 118.700 0.326 0.000 2.441 162 N HA 0.081 4.821 4.740 -0.000 0.000 0.225 162 N C -1.101 174.526 175.510 0.196 0.000 1.208 162 N CA 0.206 53.407 53.050 0.252 0.000 0.847 162 N CB -0.168 38.442 38.487 0.206 0.000 1.121 162 N HN 0.658 nan 8.380 nan 0.000 0.479 163 W N 0.472 121.805 121.300 0.054 0.000 2.296 163 W HA 0.277 4.936 4.660 -0.000 0.000 0.316 163 W C 1.356 177.980 176.519 0.175 0.000 1.022 163 W CA -0.767 56.630 57.345 0.087 0.000 1.324 163 W CB 0.997 30.439 29.460 -0.029 0.000 1.227 163 W HN -0.034 nan 8.180 nan 0.000 0.409 164 E N 2.035 122.332 120.200 0.162 0.000 2.219 164 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 164 E C 1.810 178.501 176.600 0.152 0.000 0.998 164 E CA 1.423 57.876 56.400 0.089 0.000 0.818 164 E CB -0.414 29.345 29.700 0.097 0.000 0.741 164 E HN 0.605 nan 8.360 nan 0.000 0.477 165 F N 0.042 119.793 119.950 -0.332 0.000 2.664 165 F HA -0.065 4.462 4.527 -0.000 0.000 0.297 165 F C 1.218 176.748 175.800 -0.451 0.000 1.164 165 F CA -0.055 57.587 58.000 -0.597 0.000 1.472 165 F CB -1.389 37.083 39.000 -0.880 0.000 1.108 165 F HN 0.072 nan 8.300 nan 0.000 0.596 166 H N 1.630 120.627 119.070 -0.121 0.000 3.025 166 H HA 0.009 4.565 4.556 -0.000 0.000 0.365 166 H C 1.167 176.350 175.328 -0.242 0.000 1.204 166 H CA -0.378 55.531 56.048 -0.232 0.000 1.406 166 H CB 0.229 29.944 29.762 -0.079 0.000 1.355 166 H HN 0.108 nan 8.280 nan 0.000 0.610 167 R N -0.235 120.339 120.500 0.123 0.000 3.988 167 R HA -0.245 4.094 4.340 -0.000 0.000 0.354 167 R C 0.480 176.511 176.300 -0.449 0.000 1.236 167 R CA 1.453 57.550 56.100 -0.004 0.000 1.253 167 R CB -1.321 29.196 30.300 0.361 0.000 1.716 167 R HN 0.900 nan 8.270 nan 0.000 0.579 168 M N 2.522 121.617 119.600 -0.842 0.000 2.427 168 M HA 0.075 4.555 4.480 -0.000 0.000 0.345 168 M C -1.933 173.885 176.300 -0.805 0.000 1.653 168 M CA -0.960 53.447 55.300 -1.489 0.000 1.138 168 M CB 0.459 32.183 32.600 -1.461 0.000 1.995 168 M HN -0.243 nan 8.290 nan 0.000 0.459 169 P HA -0.102 nan 4.420 nan 0.000 0.263 169 P C -0.009 177.144 177.300 -0.245 0.000 1.168 169 P CA 0.499 63.445 63.100 -0.256 0.000 0.759 169 P CB 0.448 32.169 31.700 0.035 0.000 0.782 170 E N 1.249 121.368 120.200 -0.135 0.000 2.065 170 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 170 E C 1.913 178.516 176.600 0.004 0.000 1.016 170 E CA 1.899 58.258 56.400 -0.067 0.000 0.818 170 E CB -0.482 29.216 29.700 -0.002 0.000 0.749 170 E HN 0.445 nan 8.360 nan 0.000 0.453 171 S N 0.920 116.667 115.700 0.077 0.000 2.381 171 S HA -0.217 4.253 4.470 -0.000 0.000 0.230 171 S C 1.923 176.589 174.600 0.111 0.000 1.052 171 S CA 1.255 59.555 58.200 0.167 0.000 1.068 171 S CB -0.316 63.058 63.200 0.290 0.000 0.918 171 S HN 0.145 nan 8.310 nan 0.000 0.448 172 L N 1.360 122.461 121.223 -0.204 0.000 2.109 172 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 172 L C 1.996 178.849 176.870 -0.028 0.000 1.086 172 L CA 1.292 55.960 54.840 -0.286 0.000 0.760 172 L CB -0.612 40.901 42.059 -0.910 0.000 0.910 172 L HN 0.274 nan 8.230 nan 0.000 0.437 173 L N -1.658 119.503 121.223 -0.103 0.000 1.997 173 L HA -0.329 4.010 4.340 -0.000 0.000 0.216 173 L C 2.517 179.447 176.870 0.101 0.000 1.074 173 L CA 1.903 56.712 54.840 -0.050 0.000 0.763 173 L CB -0.975 41.024 42.059 -0.100 0.000 0.890 173 L HN 0.372 nan 8.230 nan 0.000 0.434 174 Y N -0.204 120.072 120.300 -0.039 0.000 2.096 174 Y HA -0.375 4.175 4.550 -0.000 0.000 0.278 174 Y C 2.342 178.186 175.900 -0.092 0.000 1.192 174 Y CA 1.715 59.768 58.100 -0.079 0.000 1.143 174 Y CB -1.030 37.362 38.460 -0.114 0.000 0.963 174 Y HN 0.166 nan 8.280 nan 0.000 0.505 175 Y N -1.333 119.088 120.300 0.203 0.000 2.337 175 Y HA -0.145 4.405 4.550 -0.000 0.000 0.293 175 Y C 2.764 178.733 175.900 0.114 0.000 1.123 175 Y CA 1.139 59.296 58.100 0.096 0.000 1.201 175 Y CB -0.308 38.141 38.460 -0.020 0.000 1.011 175 Y HN 0.174 nan 8.280 nan 0.000 0.545 176 C N -0.604 118.850 119.300 0.258 0.000 2.446 176 C HA -0.074 4.386 4.460 -0.000 0.000 0.279 176 C C 2.323 177.406 174.990 0.155 0.000 1.366 176 C CA 0.315 59.456 59.018 0.205 0.000 1.763 176 C CB -0.960 26.831 27.740 0.085 0.000 1.929 176 C HN 0.458 nan 8.230 nan 0.000 0.509 177 L N 0.755 122.062 121.223 0.139 0.000 2.354 177 L HA 0.067 4.407 4.340 -0.000 0.000 0.212 177 L C 2.457 179.392 176.870 0.108 0.000 1.091 177 L CA 1.199 56.103 54.840 0.107 0.000 0.828 177 L CB -1.256 40.851 42.059 0.080 0.000 0.973 177 L HN 0.261 nan 8.230 nan 0.000 0.461 178 K N 0.978 121.463 120.400 0.141 0.000 2.520 178 K HA -0.126 4.193 4.320 -0.000 0.000 0.197 178 K C -0.799 175.869 176.600 0.113 0.000 1.044 178 K CA 0.884 57.244 56.287 0.121 0.000 0.938 178 K CB -0.398 32.188 32.500 0.145 0.000 0.767 178 K HN 0.306 nan 8.250 nan 0.000 0.481 179 P HA 0.001 nan 4.420 nan 0.000 0.226 179 P C 1.556 178.904 177.300 0.080 0.000 1.160 179 P CA 0.296 63.457 63.100 0.102 0.000 0.837 179 P CB 0.116 31.883 31.700 0.111 0.000 0.860 180 L N 0.034 121.304 121.223 0.078 0.000 2.189 180 L HA -0.166 4.174 4.340 -0.000 0.000 0.214 180 L C 2.156 179.062 176.870 0.060 0.000 1.097 180 L CA 1.274 56.156 54.840 0.069 0.000 0.764 180 L CB -1.095 41.009 42.059 0.075 0.000 0.900 180 L HN 0.035 nan 8.230 nan 0.000 0.436 181 C N -0.428 118.906 119.300 0.056 0.000 2.503 181 C HA -0.077 4.383 4.460 -0.000 0.000 0.285 181 C C 1.856 176.871 174.990 0.042 0.000 1.473 181 C CA 0.307 59.351 59.018 0.043 0.000 1.708 181 C CB -1.254 26.506 27.740 0.033 0.000 1.638 181 C HN 0.499 nan 8.230 nan 0.000 0.585 182 D N -0.656 119.773 120.400 0.048 0.000 2.489 182 D HA 0.057 4.696 4.640 -0.000 0.000 0.231 182 D C 2.059 178.384 176.300 0.042 0.000 1.114 182 D CA 0.206 54.233 54.000 0.045 0.000 0.842 182 D CB 0.434 41.265 40.800 0.051 0.000 1.133 182 D HN 0.354 nan 8.370 nan 0.000 0.506 183 R N 0.951 121.479 120.500 0.046 0.000 1.799 183 R HA 0.156 4.496 4.340 -0.000 0.000 0.150 183 R C 1.423 177.748 176.300 0.042 0.000 1.953 183 R CA 0.752 56.878 56.100 0.043 0.000 1.598 183 R CB -0.885 29.444 30.300 0.047 0.000 1.119 183 R HN -0.225 nan 8.270 nan 0.000 0.479 184 N N 1.169 119.897 118.700 0.048 0.000 2.364 184 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 184 N C -0.171 175.364 175.510 0.042 0.000 1.022 184 N CA 1.087 54.165 53.050 0.048 0.000 0.883 184 N CB -0.020 38.504 38.487 0.061 0.000 0.965 184 N HN 0.307 nan 8.380 nan 0.000 0.438 185 R N -1.770 118.756 120.500 0.043 0.000 3.854 185 R HA -0.145 4.195 4.340 -0.000 0.000 0.352 185 R C -0.427 175.894 176.300 0.034 0.000 1.156 185 R CA 0.674 56.795 56.100 0.036 0.000 0.917 185 R CB -2.321 27.996 30.300 0.028 0.000 1.471 185 R HN 0.212 nan 8.270 nan 0.000 0.521 186 A N 1.669 124.516 122.820 0.046 0.000 2.489 186 A HA 0.237 4.557 4.320 -0.000 0.000 0.289 186 A C 0.946 178.552 177.584 0.036 0.000 1.216 186 A CA 0.809 52.874 52.037 0.047 0.000 0.883 186 A CB 0.304 19.351 19.000 0.078 0.000 1.110 186 A HN 0.266 nan 8.150 nan 0.000 0.523 187 T N 2.665 117.229 114.554 0.016 0.000 2.681 187 T HA 0.525 4.875 4.350 -0.000 0.000 0.333 187 T C 0.401 175.094 174.700 -0.011 0.000 1.049 187 T CA 0.303 62.403 62.100 -0.001 0.000 1.002 187 T CB -0.020 68.841 68.868 -0.012 0.000 1.161 187 T HN 0.767 nan 8.240 nan 0.000 0.519 188 M N 0.564 120.142 119.600 -0.037 0.000 2.631 188 M HA 0.547 5.027 4.480 -0.000 0.000 0.288 188 M C -1.704 174.555 176.300 -0.068 0.000 1.260 188 M CA -1.080 54.187 55.300 -0.055 0.000 0.842 188 M CB 1.740 34.286 32.600 -0.090 0.000 1.743 188 M HN 0.293 nan 8.290 nan 0.000 0.461 189 L N 2.864 124.046 121.223 -0.069 0.000 2.264 189 L HA 0.450 4.790 4.340 -0.000 0.000 0.287 189 L C -0.269 176.552 176.870 -0.081 0.000 1.039 189 L CA -0.611 54.189 54.840 -0.066 0.000 0.829 189 L CB 0.839 42.867 42.059 -0.052 0.000 1.211 189 L HN 0.629 nan 8.230 nan 0.000 0.427 190 K N 2.144 122.495 120.400 -0.082 0.000 2.172 190 K HA 0.396 4.716 4.320 -0.000 0.000 0.276 190 K C -0.803 175.761 176.600 -0.060 0.000 1.013 190 K CA -0.672 55.563 56.287 -0.085 0.000 0.913 190 K CB 1.538 33.986 32.500 -0.087 0.000 1.055 190 K HN 0.552 nan 8.250 nan 0.000 0.461 191 D N 1.587 121.954 120.400 -0.055 0.000 2.378 191 D HA 0.164 4.804 4.640 -0.000 0.000 0.265 191 D C -0.560 175.720 176.300 -0.032 0.000 1.229 191 D CA -0.591 53.386 54.000 -0.040 0.000 0.914 191 D CB 0.783 41.561 40.800 -0.037 0.000 1.140 191 D HN 0.468 nan 8.370 nan 0.000 0.516 192 E N 1.908 122.091 120.200 -0.028 0.000 4.027 192 E HA -0.207 4.142 4.350 -0.000 0.000 0.338 192 E C -0.164 176.426 176.600 -0.017 0.000 0.738 192 E CA 0.810 57.199 56.400 -0.018 0.000 1.334 192 E CB -2.010 27.683 29.700 -0.012 0.000 1.687 192 E HN 0.767 nan 8.360 nan 0.000 0.407 193 N N -0.817 117.863 118.700 -0.034 0.000 2.952 193 N HA -0.161 4.579 4.740 -0.000 0.000 0.245 193 N C 0.196 175.665 175.510 -0.069 0.000 1.029 193 N CA 1.435 54.457 53.050 -0.048 0.000 0.870 193 N CB -0.996 37.480 38.487 -0.018 0.000 1.121 193 N HN 0.382 nan 8.380 nan 0.000 0.559 194 D N 0.057 120.418 120.400 -0.064 0.000 2.428 194 D HA 0.411 5.051 4.640 -0.000 0.000 0.272 194 D C 0.630 176.844 176.300 -0.143 0.000 1.195 194 D CA 0.551 54.511 54.000 -0.066 0.000 1.105 194 D CB 0.677 41.469 40.800 -0.013 0.000 1.109 194 D HN -0.061 nan 8.370 nan 0.000 0.433 195 K N -1.342 119.002 120.400 -0.094 0.000 2.373 195 K HA 0.629 4.948 4.320 -0.000 0.000 0.274 195 K C -1.415 175.147 176.600 -0.064 0.000 1.024 195 K CA -0.883 55.336 56.287 -0.112 0.000 0.867 195 K CB 1.690 34.106 32.500 -0.141 0.000 1.524 195 K HN 0.274 nan 8.250 nan 0.000 0.406 196 V N 0.297 120.173 119.914 -0.064 0.000 2.357 196 V HA 0.187 4.307 4.120 -0.000 0.000 0.294 196 V C -2.036 174.034 176.094 -0.040 0.000 1.753 196 V CA -0.742 61.536 62.300 -0.036 0.000 0.776 196 V CB 0.497 32.300 31.823 -0.032 0.000 1.284 196 V HN 0.654 nan 8.190 nan 0.000 0.343 197 I N 4.565 125.127 120.570 -0.014 0.000 2.689 197 I HA 0.831 5.001 4.170 -0.000 0.000 0.299 197 I C 0.488 176.608 176.117 0.005 0.000 1.059 197 I CA -0.345 60.953 61.300 -0.004 0.000 1.055 197 I CB 2.185 40.200 38.000 0.025 0.000 1.243 197 I HN 0.976 nan 8.210 nan 0.000 0.425 198 A N 7.092 129.913 122.820 0.000 0.000 3.016 198 A HA 0.507 4.827 4.320 -0.000 0.000 0.303 198 A C 0.381 177.982 177.584 0.027 0.000 1.507 198 A CA -0.512 51.522 52.037 -0.004 0.000 1.196 198 A CB -0.828 18.163 19.000 -0.016 0.000 1.169 198 A HN 0.589 nan 8.150 nan 0.000 0.544 199 I N 0.000 120.605 120.570 0.058 0.000 2.984 199 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 199 I CA 0.000 61.386 61.300 0.143 0.000 1.566 199 I CB 0.000 38.230 38.000 0.384 0.000 1.214 199 I HN 0.000 nan 8.210 nan 0.000 0.494