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 2r50_1_A DATA FIRST_RESID 11 DATA SEQUENCE VVFGEEQEAL VLKSWAVMKK DAANLGLRFF LKVFEIAPSA KQMFXXXXXX DATA SEQUENCE XXXLEKNPKL KTHAMSVFVM TCEAAAQLRK AGKVTVRETT LKRLGATHLR DATA SEQUENCE YGVADGHFEV TGFALLETIK EALPADMWSL EMKKAWAEAY SQLVAAIKRE DATA SEQUENCE MKPDA 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 11 V HA 0.000 nan 4.120 nan 0.000 0.244 11 V C 0.000 176.090 176.094 -0.006 0.000 1.182 11 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 11 V CB 0.000 31.826 31.823 0.004 0.000 1.184 12 V N 0.686 120.615 119.914 0.026 0.000 3.556 12 V HA -0.174 3.946 4.120 0.000 0.000 0.463 12 V C -0.167 175.955 176.094 0.047 0.000 0.681 12 V CA 0.794 63.118 62.300 0.040 0.000 1.957 12 V CB -1.208 30.622 31.823 0.012 0.000 2.397 12 V HN 1.803 nan 8.190 nan 0.000 0.496 13 F N 4.887 124.817 119.950 -0.033 0.000 2.504 13 F HA 0.469 4.996 4.527 0.000 0.000 0.365 13 F C 1.170 176.946 175.800 -0.041 0.000 1.140 13 F CA 1.551 59.526 58.000 -0.042 0.000 1.077 13 F CB 0.423 39.392 39.000 -0.052 0.000 1.106 13 F HN 0.637 nan 8.300 nan 0.000 0.578 14 G N 3.992 112.698 108.800 -0.157 0.000 2.990 14 G HA2 0.132 4.092 3.960 0.000 0.000 0.208 14 G HA3 0.132 4.092 3.960 0.000 0.000 0.208 14 G C 0.446 175.272 174.900 -0.122 0.000 1.334 14 G CA -0.341 44.713 45.100 -0.077 0.000 1.024 14 G HN 0.533 nan 8.290 nan 0.000 0.574 15 E N -0.618 119.537 120.200 -0.075 0.000 2.058 15 E HA -0.145 4.205 4.350 0.000 0.000 0.194 15 E C 2.182 178.718 176.600 -0.107 0.000 0.997 15 E CA 1.573 57.936 56.400 -0.062 0.000 0.801 15 E CB 0.010 29.686 29.700 -0.040 0.000 0.746 15 E HN 0.593 nan 8.360 nan 0.000 0.450 16 E N -0.215 119.900 120.200 -0.142 0.000 2.031 16 E HA -0.257 4.093 4.350 0.000 0.000 0.193 16 E C 2.205 178.675 176.600 -0.217 0.000 0.994 16 E CA 1.470 57.782 56.400 -0.147 0.000 0.800 16 E CB 0.033 29.648 29.700 -0.141 0.000 0.752 16 E HN 0.203 nan 8.360 nan 0.000 0.447 17 Q N 0.589 120.148 119.800 -0.401 0.000 2.096 17 Q HA -0.212 4.129 4.340 0.000 0.000 0.204 17 Q C 1.947 177.676 176.000 -0.451 0.000 0.982 17 Q CA 1.675 57.103 55.803 -0.624 0.000 0.850 17 Q CB -0.217 27.714 28.738 -1.346 0.000 0.901 17 Q HN 0.322 nan 8.270 nan 0.000 0.422 18 E N 0.206 120.233 120.200 -0.289 0.000 2.038 18 E HA -0.248 4.102 4.350 0.000 0.000 0.195 18 E C 1.902 178.504 176.600 0.003 0.000 1.000 18 E CA 1.156 57.611 56.400 0.091 0.000 0.803 18 E CB -0.209 29.578 29.700 0.145 0.000 0.750 18 E HN 0.350 nan 8.360 nan 0.000 0.448 19 A N 1.181 123.985 122.820 -0.027 0.000 1.917 19 A HA -0.204 4.116 4.320 0.000 0.000 0.219 19 A C 2.270 179.860 177.584 0.011 0.000 1.182 19 A CA 1.587 53.622 52.037 -0.004 0.000 0.633 19 A CB -0.833 18.157 19.000 -0.015 0.000 0.819 19 A HN 0.362 nan 8.150 nan 0.000 0.448 20 L N -0.714 120.497 121.223 -0.019 0.000 2.079 20 L HA -0.185 4.155 4.340 0.000 0.000 0.210 20 L C 2.507 179.430 176.870 0.087 0.000 1.081 20 L CA 1.220 56.079 54.840 0.032 0.000 0.752 20 L CB -0.489 41.566 42.059 -0.007 0.000 0.896 20 L HN 0.279 nan 8.230 nan 0.000 0.433 21 V N -0.779 119.093 119.914 -0.070 0.000 2.323 21 V HA -0.229 3.891 4.120 0.000 0.000 0.244 21 V C 2.314 178.436 176.094 0.047 0.000 1.041 21 V CA 1.177 63.296 62.300 -0.300 0.000 1.025 21 V CB -0.304 31.125 31.823 -0.656 0.000 0.656 21 V HN 0.206 nan 8.190 nan 0.000 0.451 22 L N 0.173 121.436 121.223 0.066 0.000 2.017 22 L HA -0.145 4.195 4.340 0.000 0.000 0.208 22 L C 2.435 179.437 176.870 0.220 0.000 1.073 22 L CA 1.958 56.898 54.840 0.167 0.000 0.745 22 L CB -0.925 41.195 42.059 0.102 0.000 0.894 22 L HN 0.279 nan 8.230 nan 0.000 0.432 23 K N -0.478 120.017 120.400 0.159 0.000 2.032 23 K HA -0.195 4.125 4.320 0.000 0.000 0.209 23 K C 2.279 178.989 176.600 0.184 0.000 1.048 23 K CA 1.818 58.188 56.287 0.138 0.000 0.927 23 K CB -0.084 32.477 32.500 0.102 0.000 0.712 23 K HN 0.469 nan 8.250 nan 0.000 0.441 24 S N 0.435 116.308 115.700 0.288 0.000 2.368 24 S HA -0.189 4.281 4.470 0.000 0.000 0.225 24 S C 1.942 176.769 174.600 0.378 0.000 1.030 24 S CA 0.850 59.258 58.200 0.347 0.000 0.999 24 S CB -1.061 62.460 63.200 0.536 0.000 0.844 24 S HN 0.624 nan 8.310 nan 0.000 0.459 25 W N 2.496 123.990 121.300 0.322 0.000 2.402 25 W HA -0.043 4.617 4.660 -0.000 0.000 0.286 25 W C 2.347 178.927 176.519 0.101 0.000 1.221 25 W CA 0.966 58.468 57.345 0.262 0.000 1.257 25 W CB -0.312 29.334 29.460 0.309 0.000 1.120 25 W HN 0.468 nan 8.180 nan 0.000 0.551 26 A N 0.320 123.106 122.820 -0.057 0.000 1.972 26 A HA -0.151 4.169 4.320 0.000 0.000 0.219 26 A C 2.010 179.465 177.584 -0.215 0.000 1.169 26 A CA 1.946 53.873 52.037 -0.183 0.000 0.635 26 A CB -0.997 17.985 19.000 -0.029 0.000 0.810 26 A HN 0.155 nan 8.150 nan 0.000 0.446 27 V N -0.102 119.738 119.914 -0.123 0.000 2.323 27 V HA -0.262 3.858 4.120 0.000 0.000 0.244 27 V C 2.599 178.564 176.094 -0.215 0.000 1.041 27 V CA 2.158 64.385 62.300 -0.121 0.000 1.025 27 V CB -0.655 31.145 31.823 -0.038 0.000 0.656 27 V HN 0.582 nan 8.190 nan 0.000 0.451 28 M N -0.397 119.038 119.600 -0.275 0.000 2.288 28 M HA -0.103 4.377 4.480 0.000 0.000 0.266 28 M C 2.256 178.203 176.300 -0.590 0.000 1.072 28 M CA 1.372 56.459 55.300 -0.355 0.000 1.132 28 M CB -0.532 31.902 32.600 -0.276 0.000 1.386 28 M HN 0.208 nan 8.290 nan 0.000 0.432 29 K N 1.614 121.432 120.400 -0.970 0.000 2.127 29 K HA -0.212 4.108 4.320 0.000 0.000 0.208 29 K C 1.698 178.015 176.600 -0.471 0.000 1.047 29 K CA 1.670 57.344 56.287 -1.021 0.000 0.927 29 K CB 0.011 31.852 32.500 -1.099 0.000 0.716 29 K HN 0.270 nan 8.250 nan 0.000 0.450 30 K N -0.100 120.092 120.400 -0.347 0.000 2.160 30 K HA -0.169 4.151 4.320 0.000 0.000 0.206 30 K C 0.874 177.376 176.600 -0.163 0.000 1.047 30 K CA 1.500 57.663 56.287 -0.205 0.000 0.930 30 K CB -0.054 32.350 32.500 -0.160 0.000 0.720 30 K HN 0.172 nan 8.250 nan 0.000 0.450 31 D N -0.842 119.449 120.400 -0.182 0.000 2.772 31 D HA 0.239 4.879 4.640 0.000 0.000 0.272 31 D C 0.751 176.979 176.300 -0.121 0.000 1.314 31 D CA -0.115 53.809 54.000 -0.126 0.000 0.835 31 D CB 0.430 41.165 40.800 -0.108 0.000 1.080 31 D HN 0.112 nan 8.370 nan 0.000 0.482 32 A N 0.219 122.955 122.820 -0.140 0.000 1.933 32 A HA -0.005 4.315 4.320 0.000 0.000 0.218 32 A C 2.255 179.851 177.584 0.020 0.000 1.175 32 A CA 1.734 53.720 52.037 -0.086 0.000 0.628 32 A CB -0.510 18.458 19.000 -0.053 0.000 0.814 32 A HN 0.377 nan 8.150 nan 0.000 0.444 33 A N 0.662 123.491 122.820 0.014 0.000 1.835 33 A HA -0.262 4.058 4.320 0.000 0.000 0.215 33 A C 1.960 179.572 177.584 0.045 0.000 1.199 33 A CA 2.129 54.189 52.037 0.039 0.000 0.615 33 A CB -0.975 18.038 19.000 0.020 0.000 0.838 33 A HN 0.699 nan 8.150 nan 0.000 0.444 34 N N -0.449 118.262 118.700 0.018 0.000 2.205 34 N HA -0.130 4.610 4.740 0.000 0.000 0.186 34 N C 1.640 177.178 175.510 0.047 0.000 1.015 34 N CA 1.339 54.402 53.050 0.022 0.000 0.862 34 N CB -0.275 38.210 38.487 -0.004 0.000 0.986 34 N HN 0.504 nan 8.380 nan 0.000 0.429 35 L N -0.478 120.769 121.223 0.039 0.000 1.994 35 L HA -0.044 4.296 4.340 0.000 0.000 0.208 35 L C 2.262 179.292 176.870 0.267 0.000 1.071 35 L CA 1.778 56.662 54.840 0.073 0.000 0.745 35 L CB -0.975 41.045 42.059 -0.065 0.000 0.892 35 L HN 0.440 nan 8.230 nan 0.000 0.431 36 G N -0.330 108.656 108.800 0.311 0.000 2.408 36 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 36 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 36 G C 1.490 176.573 174.900 0.305 0.000 1.150 36 G CA 0.729 46.104 45.100 0.458 0.000 0.776 36 G HN 0.323 nan 8.290 nan 0.000 0.542 37 L N 0.652 121.981 121.223 0.176 0.000 2.017 37 L HA 0.121 4.461 4.340 0.000 0.000 0.208 37 L C 2.686 179.623 176.870 0.112 0.000 1.073 37 L CA 2.147 57.052 54.840 0.107 0.000 0.745 37 L CB -0.657 41.443 42.059 0.068 0.000 0.894 37 L HN 0.221 nan 8.230 nan 0.000 0.432 38 R N -1.448 119.128 120.500 0.128 0.000 2.105 38 R HA -0.233 4.107 4.340 0.000 0.000 0.239 38 R C 2.255 178.644 176.300 0.149 0.000 1.135 38 R CA 1.775 57.938 56.100 0.105 0.000 0.967 38 R CB -0.559 29.790 30.300 0.081 0.000 0.861 38 R HN 0.470 nan 8.270 nan 0.000 0.442 39 F N 0.307 120.292 119.950 0.059 0.000 2.051 39 F HA -0.143 4.384 4.527 0.000 0.000 0.296 39 F C 1.434 177.153 175.800 -0.135 0.000 1.122 39 F CA 1.422 59.427 58.000 0.009 0.000 1.201 39 F CB -0.875 38.225 39.000 0.167 0.000 0.978 39 F HN -0.033 nan 8.300 nan 0.000 0.472 40 F N 0.231 119.911 119.950 -0.451 0.000 2.661 40 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 40 F C 2.181 177.581 175.800 -0.667 0.000 1.137 40 F CA 0.486 58.009 58.000 -0.795 0.000 1.454 40 F CB -0.460 37.979 39.000 -0.936 0.000 1.103 40 F HN -0.001 nan 8.300 nan 0.000 0.577 41 L N -0.628 120.498 121.223 -0.162 0.000 2.072 41 L HA -0.180 4.160 4.340 0.000 0.000 0.205 41 L C 2.537 179.385 176.870 -0.038 0.000 1.079 41 L CA 1.036 55.858 54.840 -0.030 0.000 0.752 41 L CB -0.397 41.684 42.059 0.037 0.000 0.906 41 L HN -0.040 nan 8.230 nan 0.000 0.436 42 K N 0.314 120.676 120.400 -0.063 0.000 2.032 42 K HA -0.145 4.175 4.320 0.000 0.000 0.209 42 K C 1.835 178.384 176.600 -0.086 0.000 1.048 42 K CA 1.549 57.816 56.287 -0.033 0.000 0.927 42 K CB -0.579 31.919 32.500 -0.003 0.000 0.712 42 K HN 0.018 nan 8.250 nan 0.000 0.441 43 V N 0.584 120.313 119.914 -0.309 0.000 2.255 43 V HA -0.239 3.882 4.120 0.000 0.000 0.247 43 V C 2.096 178.127 176.094 -0.105 0.000 1.051 43 V CA 1.969 64.034 62.300 -0.392 0.000 1.018 43 V CB -0.632 30.593 31.823 -0.997 0.000 0.641 43 V HN 0.193 nan 8.190 nan 0.000 0.445 44 F N 0.259 120.166 119.950 -0.072 0.000 2.293 44 F HA -0.052 4.475 4.527 0.000 0.000 0.300 44 F C 2.401 178.199 175.800 -0.004 0.000 1.086 44 F CA 1.112 59.098 58.000 -0.023 0.000 1.375 44 F CB -0.791 38.194 39.000 -0.025 0.000 1.045 44 F HN 0.293 nan 8.300 nan 0.000 0.516 45 E N 0.744 121.045 120.200 0.168 0.000 2.072 45 E HA -0.174 4.176 4.350 0.000 0.000 0.191 45 E C 2.264 178.914 176.600 0.084 0.000 0.985 45 E CA 1.266 57.729 56.400 0.105 0.000 0.801 45 E CB -0.163 29.582 29.700 0.074 0.000 0.750 45 E HN 0.377 nan 8.360 nan 0.000 0.452 46 I N 0.493 121.110 120.570 0.078 0.000 2.286 46 I HA -0.115 4.055 4.170 0.000 0.000 0.245 46 I C 1.024 177.182 176.117 0.068 0.000 1.104 46 I CA 0.860 62.194 61.300 0.057 0.000 1.397 46 I CB 0.131 38.160 38.000 0.049 0.000 1.072 46 I HN 0.052 nan 8.210 nan 0.000 0.417 47 A N 0.275 123.165 122.820 0.117 0.000 3.082 47 A HA 0.460 4.780 4.320 0.000 0.000 0.328 47 A C -1.977 175.716 177.584 0.182 0.000 1.089 47 A CA -0.979 51.144 52.037 0.144 0.000 0.802 47 A CB -0.067 19.043 19.000 0.184 0.000 1.138 47 A HN -0.042 nan 8.150 nan 0.000 0.474 48 P HA -0.212 nan 4.420 nan 0.000 0.217 48 P C 1.806 179.118 177.300 0.021 0.000 1.148 48 P CA 2.113 65.249 63.100 0.061 0.000 0.828 48 P CB 0.154 31.870 31.700 0.028 0.000 0.783 49 S N -0.335 115.405 115.700 0.065 0.000 2.419 49 S HA -0.163 4.307 4.470 0.000 0.000 0.235 49 S C 2.059 176.700 174.600 0.067 0.000 1.019 49 S CA 1.148 59.386 58.200 0.063 0.000 0.982 49 S CB -1.423 61.840 63.200 0.105 0.000 0.789 49 S HN 0.159 nan 8.310 nan 0.000 0.490 50 A N 2.132 125.030 122.820 0.129 0.000 2.070 50 A HA -0.048 4.272 4.320 0.000 0.000 0.220 50 A C 2.196 179.880 177.584 0.166 0.000 1.159 50 A CA 1.271 53.396 52.037 0.146 0.000 0.656 50 A CB -0.504 18.694 19.000 0.330 0.000 0.800 50 A HN 0.597 nan 8.150 nan 0.000 0.453 51 K N -0.673 119.629 120.400 -0.163 0.000 2.097 51 K HA -0.136 4.184 4.320 0.000 0.000 0.205 51 K C 1.667 178.222 176.600 -0.075 0.000 1.050 51 K CA 1.195 57.212 56.287 -0.450 0.000 0.938 51 K CB -0.122 31.963 32.500 -0.692 0.000 0.718 51 K HN 0.329 nan 8.250 nan 0.000 0.442 52 Q N 0.256 120.028 119.800 -0.048 0.000 2.500 52 Q HA 0.003 4.343 4.340 0.000 0.000 0.213 52 Q C 1.617 177.624 176.000 0.011 0.000 0.974 52 Q CA 1.023 56.818 55.803 -0.014 0.000 0.918 52 Q CB -0.237 28.493 28.738 -0.014 0.000 0.980 52 Q HN 0.422 nan 8.270 nan 0.000 0.505 53 M N -1.240 118.364 119.600 0.006 0.000 2.447 53 M HA 0.059 4.539 4.480 0.000 0.000 0.264 53 M C -0.085 176.042 176.300 -0.288 0.000 1.095 53 M CA 0.435 55.657 55.300 -0.129 0.000 1.125 53 M CB 0.184 32.594 32.600 -0.318 0.000 1.389 53 M HN -0.018 nan 8.290 nan 0.000 0.459 65 E N 1.724 121.939 120.200 0.025 0.000 2.150 65 E HA -0.070 4.280 4.350 0.000 0.000 0.193 65 E C 1.472 178.082 176.600 0.016 0.000 0.985 65 E CA 1.106 57.522 56.400 0.027 0.000 0.814 65 E CB 0.064 29.779 29.700 0.025 0.000 0.752 65 E HN 0.284 nan 8.360 nan 0.000 0.466 66 K N 0.470 120.876 120.400 0.010 0.000 2.444 66 K HA 0.052 4.372 4.320 0.000 0.000 0.193 66 K C 0.289 176.891 176.600 0.004 0.000 1.024 66 K CA -0.146 56.145 56.287 0.007 0.000 1.077 66 K CB 0.135 32.638 32.500 0.005 0.000 0.833 66 K HN -0.030 nan 8.250 nan 0.000 0.517 67 N N 2.096 120.795 118.700 -0.001 0.000 2.401 67 N HA 0.031 4.771 4.740 0.000 0.000 0.255 67 N C -1.776 173.729 175.510 -0.008 0.000 1.110 67 N CA -1.701 51.345 53.050 -0.006 0.000 0.949 67 N CB 1.231 39.708 38.487 -0.015 0.000 1.110 67 N HN -0.047 nan 8.380 nan 0.000 0.490 68 P HA -0.139 nan 4.420 nan 0.000 0.221 68 P C 1.116 178.420 177.300 0.007 0.000 1.150 68 P CA 0.740 63.844 63.100 0.007 0.000 0.800 68 P CB 0.450 32.158 31.700 0.013 0.000 0.787 69 K N 0.631 121.033 120.400 0.004 0.000 2.147 69 K HA -0.089 4.232 4.320 0.000 0.000 0.205 69 K C 2.042 178.634 176.600 -0.013 0.000 1.049 69 K CA 0.716 57.009 56.287 0.011 0.000 0.936 69 K CB -0.777 31.733 32.500 0.017 0.000 0.722 69 K HN 0.200 nan 8.250 nan 0.000 0.446 70 L N 0.831 122.013 121.223 -0.069 0.000 2.044 70 L HA -0.144 4.196 4.340 0.000 0.000 0.205 70 L C 2.417 179.191 176.870 -0.160 0.000 1.075 70 L CA 1.312 56.036 54.840 -0.193 0.000 0.747 70 L CB -0.188 41.754 42.059 -0.196 0.000 0.903 70 L HN 0.187 nan 8.230 nan 0.000 0.435 71 K N -0.929 119.438 120.400 -0.056 0.000 2.057 71 K HA -0.152 4.168 4.320 0.000 0.000 0.207 71 K C 1.887 178.506 176.600 0.033 0.000 1.049 71 K CA 1.850 58.139 56.287 0.004 0.000 0.931 71 K CB -0.311 32.207 32.500 0.031 0.000 0.714 71 K HN 0.325 nan 8.250 nan 0.000 0.440 72 T N 0.451 115.025 114.554 0.033 0.000 2.720 72 T HA -0.199 4.151 4.350 0.000 0.000 0.268 72 T C 1.714 176.449 174.700 0.059 0.000 1.037 72 T CA 1.229 63.363 62.100 0.056 0.000 1.144 72 T CB -0.343 68.556 68.868 0.053 0.000 0.864 72 T HN 0.353 nan 8.240 nan 0.000 0.444 73 H N 1.042 120.068 119.070 -0.074 0.000 2.357 73 H HA 0.049 4.605 4.556 0.000 0.000 0.301 73 H C 2.393 177.650 175.328 -0.119 0.000 1.082 73 H CA 1.569 57.550 56.048 -0.112 0.000 1.342 73 H CB -0.235 29.415 29.762 -0.187 0.000 1.389 73 H HN 0.355 nan 8.280 nan 0.000 0.511 74 A N 1.220 123.944 122.820 -0.160 0.000 1.972 74 A HA -0.143 4.177 4.320 0.000 0.000 0.219 74 A C 2.525 180.301 177.584 0.320 0.000 1.169 74 A CA 1.367 53.454 52.037 0.083 0.000 0.635 74 A CB -0.450 18.677 19.000 0.211 0.000 0.810 74 A HN 0.326 nan 8.150 nan 0.000 0.446 75 M N 0.041 119.781 119.600 0.234 0.000 2.086 75 M HA -0.095 4.385 4.480 0.000 0.000 0.261 75 M C 2.356 178.771 176.300 0.193 0.000 1.067 75 M CA 1.822 57.292 55.300 0.285 0.000 1.116 75 M CB -1.590 31.134 32.600 0.208 0.000 1.348 75 M HN 0.436 nan 8.290 nan 0.000 0.407 76 S N 0.474 116.217 115.700 0.071 0.000 2.374 76 S HA -0.121 4.349 4.470 0.000 0.000 0.227 76 S C 2.115 176.727 174.600 0.020 0.000 1.037 76 S CA 1.503 59.714 58.200 0.019 0.000 1.024 76 S CB -0.595 62.576 63.200 -0.048 0.000 0.861 76 S HN 0.307 nan 8.310 nan 0.000 0.456 77 V N 0.924 120.847 119.914 0.015 0.000 2.287 77 V HA -0.188 3.932 4.120 0.000 0.000 0.248 77 V C 1.983 178.116 176.094 0.065 0.000 1.053 77 V CA 1.812 64.174 62.300 0.104 0.000 1.027 77 V CB -0.871 31.131 31.823 0.298 0.000 0.646 77 V HN 0.350 nan 8.190 nan 0.000 0.447 78 F N -0.076 119.903 119.950 0.049 0.000 2.113 78 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 78 F C 2.339 177.892 175.800 -0.410 0.000 1.103 78 F CA 1.556 59.447 58.000 -0.181 0.000 1.248 78 F CB -0.758 38.039 39.000 -0.339 0.000 0.999 78 F HN -0.110 nan 8.300 nan 0.000 0.475 79 V N 0.058 119.892 119.914 -0.134 0.000 2.261 79 V HA -0.346 3.774 4.120 0.000 0.000 0.246 79 V C 2.313 178.328 176.094 -0.131 0.000 1.047 79 V CA 2.087 64.268 62.300 -0.199 0.000 1.015 79 V CB -0.615 31.209 31.823 0.002 0.000 0.642 79 V HN 0.297 nan 8.190 nan 0.000 0.446 80 M N -0.644 118.923 119.600 -0.055 0.000 2.279 80 M HA -0.150 4.330 4.480 0.000 0.000 0.264 80 M C 2.111 178.363 176.300 -0.080 0.000 1.062 80 M CA 1.739 57.008 55.300 -0.053 0.000 1.099 80 M CB -0.672 31.915 32.600 -0.023 0.000 1.394 80 M HN 0.339 nan 8.290 nan 0.000 0.426 81 T N -0.575 113.947 114.554 -0.053 0.000 2.857 81 T HA -0.128 4.222 4.350 0.000 0.000 0.266 81 T C 1.865 176.453 174.700 -0.187 0.000 1.048 81 T CA 1.055 63.131 62.100 -0.040 0.000 1.139 81 T CB -0.340 68.627 68.868 0.166 0.000 0.874 81 T HN 0.522 nan 8.240 nan 0.000 0.455 82 C N 1.648 120.807 119.300 -0.236 0.000 2.440 82 C HA 0.005 4.465 4.460 0.000 0.000 0.278 82 C C 2.612 177.469 174.990 -0.222 0.000 1.295 82 C CA 0.698 59.519 59.018 -0.328 0.000 1.738 82 C CB -0.975 26.487 27.740 -0.464 0.000 1.987 82 C HN 0.584 nan 8.230 nan 0.000 0.492 83 E N 0.399 120.498 120.200 -0.168 0.000 2.158 83 E HA -0.046 4.304 4.350 0.000 0.000 0.191 83 E C 2.337 178.843 176.600 -0.158 0.000 0.982 83 E CA 1.024 57.351 56.400 -0.121 0.000 0.823 83 E CB -0.201 29.451 29.700 -0.080 0.000 0.766 83 E HN 0.702 nan 8.360 nan 0.000 0.468 84 A N 1.650 124.353 122.820 -0.196 0.000 1.933 84 A HA -0.133 4.188 4.320 0.000 0.000 0.218 84 A C 2.400 179.755 177.584 -0.383 0.000 1.175 84 A CA 1.588 53.475 52.037 -0.250 0.000 0.628 84 A CB -0.592 18.260 19.000 -0.246 0.000 0.814 84 A HN 0.288 nan 8.150 nan 0.000 0.444 85 A N -0.046 122.515 122.820 -0.431 0.000 1.883 85 A HA 0.097 4.417 4.320 0.000 0.000 0.217 85 A C 2.512 179.935 177.584 -0.268 0.000 1.186 85 A CA 2.283 53.982 52.037 -0.563 0.000 0.624 85 A CB -1.026 17.790 19.000 -0.308 0.000 0.822 85 A HN 1.073 nan 8.150 nan 0.000 0.444 86 A N -1.409 121.325 122.820 -0.144 0.000 1.898 86 A HA -0.137 4.183 4.320 0.000 0.000 0.216 86 A C 2.118 179.665 177.584 -0.062 0.000 1.181 86 A CA 1.572 53.577 52.037 -0.054 0.000 0.620 86 A CB -0.398 18.579 19.000 -0.038 0.000 0.819 86 A HN 0.493 nan 8.150 nan 0.000 0.442 87 Q N -0.281 119.455 119.800 -0.107 0.000 2.172 87 Q HA 0.031 4.371 4.340 0.000 0.000 0.200 87 Q C 2.120 178.059 176.000 -0.101 0.000 0.964 87 Q CA 0.828 56.577 55.803 -0.090 0.000 0.855 87 Q CB -0.418 28.263 28.738 -0.096 0.000 0.918 87 Q HN 0.705 nan 8.270 nan 0.000 0.444 88 L N 0.242 121.355 121.223 -0.184 0.000 2.083 88 L HA -0.148 4.192 4.340 0.000 0.000 0.209 88 L C 2.733 179.604 176.870 0.002 0.000 1.083 88 L CA 1.079 55.820 54.840 -0.164 0.000 0.752 88 L CB -0.317 41.489 42.059 -0.422 0.000 0.899 88 L HN 0.171 nan 8.230 nan 0.000 0.433 89 R N 0.614 121.155 120.500 0.067 0.000 2.062 89 R HA -0.156 4.184 4.340 0.000 0.000 0.226 89 R C 2.192 178.522 176.300 0.051 0.000 1.125 89 R CA 1.327 57.506 56.100 0.133 0.000 0.966 89 R CB 0.045 30.459 30.300 0.189 0.000 0.861 89 R HN 0.149 nan 8.270 nan 0.000 0.433 90 K N -1.032 119.379 120.400 0.019 0.000 2.418 90 K HA 0.045 4.365 4.320 0.000 0.000 0.195 90 K C 0.584 177.183 176.600 -0.002 0.000 1.035 90 K CA 0.928 57.219 56.287 0.007 0.000 1.003 90 K CB 0.435 32.935 32.500 -0.000 0.000 0.793 90 K HN 0.230 nan 8.250 nan 0.000 0.494 91 A N -1.355 121.460 122.820 -0.010 0.000 2.736 91 A HA 0.348 4.668 4.320 0.000 0.000 0.222 91 A C 0.953 178.527 177.584 -0.018 0.000 1.267 91 A CA 0.321 52.349 52.037 -0.015 0.000 1.026 91 A CB 0.405 19.391 19.000 -0.024 0.000 1.281 91 A HN 0.286 nan 8.150 nan 0.000 0.577 92 G N 0.486 109.278 108.800 -0.013 0.000 2.267 92 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 92 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 92 G C 0.188 175.070 174.900 -0.031 0.000 0.998 92 G CA 1.334 46.426 45.100 -0.012 0.000 0.620 92 G HN 1.598 nan 8.290 nan 0.000 0.529 93 K N -1.708 118.662 120.400 -0.050 0.000 2.658 93 K HA 0.648 4.968 4.320 0.000 0.000 0.293 93 K C -0.303 176.241 176.600 -0.093 0.000 1.026 93 K CA -0.756 55.486 56.287 -0.076 0.000 0.871 93 K CB 1.033 33.495 32.500 -0.064 0.000 1.524 93 K HN 0.407 nan 8.250 nan 0.000 0.400 94 V N 0.862 120.706 119.914 -0.116 0.000 3.032 94 V HA 0.108 4.228 4.120 0.000 0.000 0.307 94 V C 0.342 176.384 176.094 -0.087 0.000 1.097 94 V CA 0.596 62.822 62.300 -0.122 0.000 1.191 94 V CB 1.117 32.857 31.823 -0.138 0.000 0.964 94 V HN 0.823 nan 8.190 nan 0.000 0.494 95 T N 1.253 115.761 114.554 -0.078 0.000 2.901 95 T HA 0.431 4.781 4.350 0.000 0.000 0.293 95 T C -0.201 174.474 174.700 -0.042 0.000 1.084 95 T CA -0.291 61.777 62.100 -0.053 0.000 1.008 95 T CB 1.662 70.503 68.868 -0.044 0.000 1.170 95 T HN 0.889 nan 8.240 nan 0.000 0.509 96 V N 3.157 123.054 119.914 -0.028 0.000 1.909 96 V HA 0.413 4.533 4.120 0.000 0.000 0.253 96 V C 0.257 176.346 176.094 -0.008 0.000 1.734 96 V CA -0.347 61.944 62.300 -0.015 0.000 1.661 96 V CB -1.866 29.952 31.823 -0.008 0.000 1.552 96 V HN 0.680 nan 8.190 nan 0.000 0.506 97 R N 0.970 121.464 120.500 -0.010 0.000 2.439 97 R HA 0.717 5.057 4.340 0.000 0.000 0.310 97 R C 0.080 176.383 176.300 0.005 0.000 0.955 97 R CA -0.215 55.883 56.100 -0.004 0.000 0.853 97 R CB 1.282 31.577 30.300 -0.009 0.000 1.171 97 R HN 0.463 nan 8.270 nan 0.000 0.449 98 E N -0.626 119.582 120.200 0.013 0.000 4.459 98 E HA -0.281 4.069 4.350 0.000 0.000 0.312 98 E C -0.012 176.604 176.600 0.025 0.000 0.670 98 E CA 1.807 58.220 56.400 0.021 0.000 1.781 98 E CB -1.160 28.556 29.700 0.025 0.000 1.823 98 E HN 0.937 nan 8.360 nan 0.000 0.453 99 T N -3.344 111.225 114.554 0.024 0.000 2.631 99 T HA 0.571 4.921 4.350 0.000 0.000 0.261 99 T C -0.587 174.128 174.700 0.024 0.000 1.109 99 T CA -0.092 62.026 62.100 0.029 0.000 1.180 99 T CB 2.154 71.048 68.868 0.043 0.000 1.756 99 T HN 0.013 nan 8.240 nan 0.000 0.443 100 T N 0.620 115.192 114.554 0.030 0.000 2.896 100 T HA 0.566 4.916 4.350 0.000 0.000 0.297 100 T C 1.239 175.956 174.700 0.030 0.000 1.108 100 T CA -0.902 61.211 62.100 0.022 0.000 1.004 100 T CB 1.691 70.571 68.868 0.020 0.000 1.159 100 T HN 0.554 nan 8.240 nan 0.000 0.499 101 L N 0.266 121.497 121.223 0.013 0.000 2.079 101 L HA -0.170 4.170 4.340 0.000 0.000 0.210 101 L C 2.194 179.083 176.870 0.031 0.000 1.081 101 L CA 1.430 56.277 54.840 0.011 0.000 0.752 101 L CB -0.544 41.505 42.059 -0.016 0.000 0.896 101 L HN 0.561 nan 8.230 nan 0.000 0.433 102 K N -0.347 120.071 120.400 0.029 0.000 2.062 102 K HA -0.097 4.223 4.320 0.000 0.000 0.205 102 K C 2.100 178.733 176.600 0.055 0.000 1.051 102 K CA 0.802 57.110 56.287 0.036 0.000 0.941 102 K CB -0.335 32.179 32.500 0.024 0.000 0.719 102 K HN 0.081 nan 8.250 nan 0.000 0.440 103 R N 0.814 121.347 120.500 0.054 0.000 2.083 103 R HA -0.089 4.252 4.340 0.000 0.000 0.237 103 R C 2.113 178.479 176.300 0.110 0.000 1.137 103 R CA 1.487 57.627 56.100 0.067 0.000 0.951 103 R CB -0.426 29.908 30.300 0.056 0.000 0.851 103 R HN 0.152 nan 8.270 nan 0.000 0.434 104 L N -0.679 120.630 121.223 0.143 0.000 2.017 104 L HA -0.119 4.221 4.340 0.000 0.000 0.208 104 L C 2.603 179.693 176.870 0.367 0.000 1.073 104 L CA 1.475 56.478 54.840 0.272 0.000 0.745 104 L CB -0.866 41.319 42.059 0.209 0.000 0.894 104 L HN 0.444 nan 8.230 nan 0.000 0.432 105 G N -0.311 108.609 108.800 0.200 0.000 2.491 105 G HA2 -0.317 3.643 3.960 0.000 0.000 0.218 105 G HA3 -0.317 3.643 3.960 0.000 0.000 0.218 105 G C 1.738 176.748 174.900 0.183 0.000 1.180 105 G CA 0.965 46.170 45.100 0.176 0.000 0.774 105 G HN 0.487 nan 8.290 nan 0.000 0.562 106 A N -0.181 122.716 122.820 0.128 0.000 1.933 106 A HA 0.016 4.336 4.320 0.000 0.000 0.218 106 A C 2.530 180.168 177.584 0.091 0.000 1.175 106 A CA 2.435 54.526 52.037 0.090 0.000 0.628 106 A CB -0.863 18.172 19.000 0.059 0.000 0.814 106 A HN 0.319 nan 8.150 nan 0.000 0.444 107 T N -0.658 113.954 114.554 0.096 0.000 2.701 107 T HA -0.126 4.224 4.350 0.000 0.000 0.263 107 T C 1.758 176.481 174.700 0.039 0.000 1.040 107 T CA 2.008 64.134 62.100 0.044 0.000 1.147 107 T CB -0.430 68.391 68.868 -0.079 0.000 0.865 107 T HN 0.736 nan 8.240 nan 0.000 0.426 108 H N 0.229 119.399 119.070 0.166 0.000 2.423 108 H HA 0.110 4.667 4.556 0.000 0.000 0.297 108 H C 1.965 177.379 175.328 0.144 0.000 1.075 108 H CA 0.673 56.813 56.048 0.154 0.000 1.342 108 H CB -0.294 29.594 29.762 0.210 0.000 1.395 108 H HN 0.087 nan 8.280 nan 0.000 0.530 109 L N 0.926 122.285 121.223 0.227 0.000 1.994 109 L HA -0.118 4.222 4.340 0.000 0.000 0.208 109 L C 2.434 179.339 176.870 0.059 0.000 1.071 109 L CA 1.652 56.575 54.840 0.138 0.000 0.745 109 L CB -0.496 41.627 42.059 0.106 0.000 0.892 109 L HN 0.089 nan 8.230 nan 0.000 0.431 110 R N -1.885 118.622 120.500 0.011 0.000 2.159 110 R HA -0.224 4.116 4.340 0.000 0.000 0.237 110 R C 1.435 177.558 176.300 -0.295 0.000 1.131 110 R CA 1.776 57.792 56.100 -0.140 0.000 0.982 110 R CB -0.303 29.884 30.300 -0.187 0.000 0.868 110 R HN 0.480 nan 8.270 nan 0.000 0.453 111 Y N -0.876 119.366 120.300 -0.098 0.000 2.468 111 Y HA 0.282 4.832 4.550 0.000 0.000 0.268 111 Y C 1.195 177.032 175.900 -0.105 0.000 1.177 111 Y CA 0.390 58.405 58.100 -0.142 0.000 1.265 111 Y CB 1.073 39.377 38.460 -0.260 0.000 1.103 111 Y HN 0.313 nan 8.280 nan 0.000 0.522 112 G N 0.516 109.356 108.800 0.067 0.000 2.182 112 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 112 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 112 G C -0.386 174.588 174.900 0.124 0.000 1.042 112 G CA 0.069 45.214 45.100 0.076 0.000 0.775 112 G HN 0.101 nan 8.290 nan 0.000 0.501 113 V N 0.595 120.584 119.914 0.124 0.000 2.432 113 V HA 0.679 4.799 4.120 0.000 0.000 0.271 113 V C 0.925 177.148 176.094 0.216 0.000 1.046 113 V CA 0.190 62.560 62.300 0.117 0.000 0.945 113 V CB 0.917 32.700 31.823 -0.067 0.000 0.992 113 V HN 1.027 nan 8.190 nan 0.000 0.471 114 A N 3.513 126.530 122.820 0.328 0.000 2.263 114 A HA 0.537 4.857 4.320 0.000 0.000 0.318 114 A C 0.977 178.705 177.584 0.239 0.000 1.111 114 A CA -0.502 51.653 52.037 0.196 0.000 0.901 114 A CB 0.431 19.462 19.000 0.051 0.000 1.280 114 A HN 0.721 nan 8.150 nan 0.000 0.503 115 D N 0.555 121.089 120.400 0.223 0.000 2.116 115 D HA -0.132 4.508 4.640 0.000 0.000 0.193 115 D C 1.956 178.378 176.300 0.203 0.000 0.998 115 D CA 2.141 56.297 54.000 0.261 0.000 0.836 115 D CB -0.668 40.214 40.800 0.137 0.000 0.951 115 D HN 0.664 nan 8.370 nan 0.000 0.449 116 G N -0.418 108.411 108.800 0.047 0.000 2.448 116 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 116 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 116 G C 1.310 176.208 174.900 -0.004 0.000 1.127 116 G CA 0.875 45.965 45.100 -0.017 0.000 0.766 116 G HN 0.420 nan 8.290 nan 0.000 0.552 117 H N -1.205 117.910 119.070 0.075 0.000 2.389 117 H HA 0.095 4.651 4.556 -0.000 0.000 0.299 117 H C 2.193 177.547 175.328 0.043 0.000 1.081 117 H CA 0.960 57.017 56.048 0.016 0.000 1.345 117 H CB -0.088 29.630 29.762 -0.074 0.000 1.393 117 H HN 0.421 nan 8.280 nan 0.000 0.520 118 F N 1.034 121.141 119.950 0.262 0.000 2.186 118 F HA -0.124 4.404 4.527 0.000 0.000 0.299 118 F C 2.244 178.232 175.800 0.312 0.000 1.090 118 F CA 1.030 59.193 58.000 0.271 0.000 1.307 118 F CB 0.120 39.217 39.000 0.161 0.000 1.019 118 F HN 0.201 nan 8.300 nan 0.000 0.489 119 E N -0.260 120.174 120.200 0.390 0.000 2.072 119 E HA -0.154 4.196 4.350 0.000 0.000 0.190 119 E C 2.317 179.048 176.600 0.218 0.000 0.982 119 E CA 1.213 57.785 56.400 0.286 0.000 0.803 119 E CB -0.334 29.473 29.700 0.179 0.000 0.755 119 E HN 0.155 nan 8.360 nan 0.000 0.453 120 V N 1.318 121.331 119.914 0.165 0.000 2.392 120 V HA -0.252 3.868 4.120 0.000 0.000 0.249 120 V C 2.239 178.409 176.094 0.127 0.000 1.059 120 V CA 2.139 64.512 62.300 0.122 0.000 1.051 120 V CB -0.563 31.314 31.823 0.089 0.000 0.658 120 V HN 0.350 nan 8.190 nan 0.000 0.455 121 T N -0.115 114.501 114.554 0.104 0.000 2.904 121 T HA -0.052 4.298 4.350 0.000 0.000 0.267 121 T C 1.847 176.512 174.700 -0.058 0.000 1.059 121 T CA 1.291 63.399 62.100 0.013 0.000 1.137 121 T CB -0.407 68.523 68.868 0.104 0.000 0.879 121 T HN 0.616 nan 8.240 nan 0.000 0.467 122 G N 0.535 109.250 108.800 -0.142 0.000 2.403 122 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 122 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 122 G C 1.330 176.116 174.900 -0.190 0.000 1.154 122 G CA 0.229 45.004 45.100 -0.543 0.000 0.784 122 G HN 0.487 nan 8.290 nan 0.000 0.538 123 F N 2.435 122.318 119.950 -0.111 0.000 2.102 123 F HA 0.051 4.577 4.527 -0.000 0.000 0.298 123 F C 2.746 178.489 175.800 -0.095 0.000 1.105 123 F CA 1.538 59.500 58.000 -0.065 0.000 1.239 123 F CB -0.195 38.793 39.000 -0.019 0.000 0.991 123 F HN 0.211 nan 8.300 nan 0.000 0.474 124 A N 0.382 123.220 122.820 0.029 0.000 1.972 124 A HA -0.149 4.171 4.320 0.000 0.000 0.219 124 A C 2.119 179.581 177.584 -0.205 0.000 1.169 124 A CA 1.612 53.623 52.037 -0.043 0.000 0.635 124 A CB -1.230 17.812 19.000 0.072 0.000 0.810 124 A HN 0.555 nan 8.150 nan 0.000 0.446 125 L N -0.146 120.874 121.223 -0.339 0.000 1.989 125 L HA -0.149 4.191 4.340 0.000 0.000 0.211 125 L C 2.316 178.846 176.870 -0.567 0.000 1.071 125 L CA 1.886 56.254 54.840 -0.788 0.000 0.749 125 L CB -0.370 41.135 42.059 -0.923 0.000 0.890 125 L HN 0.409 nan 8.230 nan 0.000 0.431 126 L N -0.807 120.168 121.223 -0.412 0.000 2.093 126 L HA -0.189 4.151 4.340 0.000 0.000 0.208 126 L C 2.551 179.181 176.870 -0.400 0.000 1.085 126 L CA 1.385 56.061 54.840 -0.272 0.000 0.755 126 L CB -0.633 41.367 42.059 -0.100 0.000 0.904 126 L HN 0.358 nan 8.230 nan 0.000 0.435 127 E N 0.008 119.907 120.200 -0.501 0.000 2.077 127 E HA -0.185 4.165 4.350 0.000 0.000 0.193 127 E C 2.046 178.408 176.600 -0.396 0.000 0.989 127 E CA 1.855 57.955 56.400 -0.499 0.000 0.800 127 E CB 0.064 29.430 29.700 -0.557 0.000 0.746 127 E HN 0.292 nan 8.360 nan 0.000 0.452 128 T N 0.188 114.544 114.554 -0.329 0.000 2.812 128 T HA -0.032 4.318 4.350 0.000 0.000 0.264 128 T C 1.827 176.368 174.700 -0.266 0.000 1.042 128 T CA 1.077 63.044 62.100 -0.221 0.000 1.140 128 T CB -0.154 68.645 68.868 -0.114 0.000 0.870 128 T HN 0.139 nan 8.240 nan 0.000 0.445 129 I N 0.975 121.335 120.570 -0.349 0.000 2.226 129 I HA -0.150 4.020 4.170 0.000 0.000 0.245 129 I C 2.612 178.435 176.117 -0.490 0.000 1.100 129 I CA 1.225 62.306 61.300 -0.365 0.000 1.374 129 I CB -0.270 37.460 38.000 -0.449 0.000 1.057 129 I HN 0.164 nan 8.210 nan 0.000 0.413 130 K N 1.279 121.168 120.400 -0.851 0.000 2.097 130 K HA -0.185 4.135 4.320 0.000 0.000 0.205 130 K C 1.816 178.022 176.600 -0.655 0.000 1.050 130 K CA 1.433 56.957 56.287 -1.272 0.000 0.938 130 K CB 0.039 31.489 32.500 -1.750 0.000 0.718 130 K HN 0.372 nan 8.250 nan 0.000 0.442 131 E N -0.362 119.571 120.200 -0.445 0.000 2.208 131 E HA -0.122 4.228 4.350 0.000 0.000 0.193 131 E C 1.626 178.104 176.600 -0.203 0.000 0.988 131 E CA 0.881 57.116 56.400 -0.275 0.000 0.828 131 E CB 0.096 29.673 29.700 -0.205 0.000 0.763 131 E HN 0.389 nan 8.360 nan 0.000 0.478 132 A N 0.366 123.063 122.820 -0.204 0.000 2.115 132 A HA 0.108 4.428 4.320 0.000 0.000 0.211 132 A C 0.806 178.319 177.584 -0.118 0.000 1.169 132 A CA -0.066 51.885 52.037 -0.144 0.000 0.787 132 A CB 0.282 19.198 19.000 -0.140 0.000 0.858 132 A HN 0.025 nan 8.150 nan 0.000 0.474 133 L N 0.496 121.646 121.223 -0.122 0.000 2.399 133 L HA 0.446 4.787 4.340 0.000 0.000 0.266 133 L C -2.282 174.572 176.870 -0.026 0.000 1.114 133 L CA -2.170 52.644 54.840 -0.042 0.000 0.804 133 L CB 0.295 42.375 42.059 0.034 0.000 1.146 133 L HN -0.024 nan 8.230 nan 0.000 0.451 134 P HA 0.066 nan 4.420 nan 0.000 0.266 134 P C -0.069 177.261 177.300 0.049 0.000 1.195 134 P CA 0.018 63.129 63.100 0.018 0.000 0.768 134 P CB 0.542 32.258 31.700 0.027 0.000 0.838 135 A N 2.959 125.801 122.820 0.036 0.000 2.024 135 A HA -0.214 4.106 4.320 0.000 0.000 0.220 135 A C 1.694 179.346 177.584 0.113 0.000 1.164 135 A CA 1.734 53.815 52.037 0.074 0.000 0.643 135 A CB -0.925 18.101 19.000 0.043 0.000 0.806 135 A HN 0.482 nan 8.150 nan 0.000 0.451 136 D N -0.586 119.860 120.400 0.077 0.000 2.178 136 D HA -0.109 4.531 4.640 0.000 0.000 0.201 136 D C 1.888 178.239 176.300 0.086 0.000 0.980 136 D CA 1.207 55.248 54.000 0.068 0.000 0.842 136 D CB -0.257 40.569 40.800 0.044 0.000 0.948 136 D HN 0.504 nan 8.370 nan 0.000 0.472 137 M N -0.929 118.739 119.600 0.112 0.000 2.388 137 M HA -0.003 4.477 4.480 0.000 0.000 0.265 137 M C 0.929 177.349 176.300 0.199 0.000 1.088 137 M CA 0.162 55.542 55.300 0.133 0.000 1.134 137 M CB 0.447 33.129 32.600 0.136 0.000 1.384 137 M HN 0.091 nan 8.290 nan 0.000 0.447 138 W N 2.545 123.853 121.300 0.013 0.000 2.190 138 W HA 0.223 4.883 4.660 0.001 0.000 0.330 138 W C -0.285 176.244 176.519 0.016 0.000 1.299 138 W CA 0.451 57.803 57.345 0.011 0.000 1.215 138 W CB 0.755 30.208 29.460 -0.011 0.000 1.147 138 W HN 0.122 nan 8.180 nan 0.000 0.563 139 S N 4.803 120.115 115.700 -0.646 0.000 2.611 139 S HA 0.179 4.649 4.470 0.000 0.000 0.268 139 S C 0.021 174.180 174.600 -0.735 0.000 1.156 139 S CA -1.003 56.891 58.200 -0.511 0.000 0.817 139 S CB 1.381 64.442 63.200 -0.232 0.000 1.122 139 S HN 0.585 nan 8.310 nan 0.000 0.466 140 L N 0.897 121.876 121.223 -0.408 0.000 2.141 140 L HA -0.005 4.335 4.340 0.000 0.000 0.209 140 L C 1.930 178.639 176.870 -0.268 0.000 1.094 140 L CA 2.102 56.755 54.840 -0.312 0.000 0.763 140 L CB -1.225 40.740 42.059 -0.157 0.000 0.908 140 L HN 0.830 nan 8.230 nan 0.000 0.437 141 E N -0.429 119.637 120.200 -0.224 0.000 2.107 141 E HA -0.249 4.101 4.350 0.000 0.000 0.191 141 E C 1.990 178.495 176.600 -0.159 0.000 0.982 141 E CA 1.187 57.490 56.400 -0.161 0.000 0.809 141 E CB -0.490 29.136 29.700 -0.124 0.000 0.756 141 E HN 0.463 nan 8.360 nan 0.000 0.459 142 M N 1.393 120.858 119.600 -0.226 0.000 2.132 142 M HA -0.093 4.387 4.480 0.000 0.000 0.263 142 M C 2.116 178.353 176.300 -0.105 0.000 1.065 142 M CA 1.654 56.887 55.300 -0.112 0.000 1.122 142 M CB -0.044 32.486 32.600 -0.118 0.000 1.365 142 M HN -0.083 nan 8.290 nan 0.000 0.411 143 K N -0.017 120.090 120.400 -0.489 0.000 2.032 143 K HA -0.224 4.096 4.320 0.000 0.000 0.209 143 K C 1.943 178.551 176.600 0.013 0.000 1.048 143 K CA 1.857 57.965 56.287 -0.297 0.000 0.927 143 K CB -0.093 32.167 32.500 -0.400 0.000 0.712 143 K HN 0.396 nan 8.250 nan 0.000 0.441 144 K N -0.129 120.251 120.400 -0.032 0.000 2.057 144 K HA -0.105 4.216 4.320 0.000 0.000 0.206 144 K C 2.171 178.827 176.600 0.094 0.000 1.050 144 K CA 1.135 57.441 56.287 0.031 0.000 0.935 144 K CB -0.146 32.343 32.500 -0.019 0.000 0.715 144 K HN 0.207 nan 8.250 nan 0.000 0.439 145 A N 0.716 123.577 122.820 0.068 0.000 1.883 145 A HA -0.187 4.133 4.320 0.000 0.000 0.217 145 A C 1.842 179.558 177.584 0.222 0.000 1.186 145 A CA 1.402 53.486 52.037 0.078 0.000 0.624 145 A CB -0.951 18.007 19.000 -0.070 0.000 0.822 145 A HN 0.445 nan 8.150 nan 0.000 0.444 146 W N -0.495 120.893 121.300 0.146 0.000 2.388 146 W HA 0.047 4.708 4.660 0.001 0.000 0.294 146 W C 2.754 179.356 176.519 0.138 0.000 1.212 146 W CA 1.297 58.730 57.345 0.147 0.000 1.271 146 W CB -0.135 29.401 29.460 0.126 0.000 1.126 146 W HN 0.391 nan 8.180 nan 0.000 0.535 147 A N -0.257 122.775 122.820 0.352 0.000 1.933 147 A HA -0.192 4.128 4.320 0.000 0.000 0.218 147 A C 1.954 179.684 177.584 0.244 0.000 1.175 147 A CA 1.689 53.884 52.037 0.264 0.000 0.628 147 A CB -0.468 18.644 19.000 0.188 0.000 0.814 147 A HN 0.144 nan 8.150 nan 0.000 0.444 148 E N -0.016 120.319 120.200 0.224 0.000 2.033 148 E HA -0.019 4.331 4.350 0.000 0.000 0.189 148 E C 2.399 179.057 176.600 0.096 0.000 0.979 148 E CA 1.194 57.707 56.400 0.189 0.000 0.802 148 E CB -0.571 29.299 29.700 0.283 0.000 0.763 148 E HN 0.446 nan 8.360 nan 0.000 0.449 149 A N 0.295 123.146 122.820 0.052 0.000 1.908 149 A HA -0.233 4.087 4.320 0.000 0.000 0.218 149 A C 2.242 179.789 177.584 -0.060 0.000 1.181 149 A CA 1.763 53.676 52.037 -0.206 0.000 0.627 149 A CB -0.991 17.824 19.000 -0.309 0.000 0.818 149 A HN 0.441 nan 8.150 nan 0.000 0.445 150 Y N 0.373 120.669 120.300 -0.007 0.000 2.163 150 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 150 Y C 2.933 178.826 175.900 -0.012 0.000 1.136 150 Y CA 1.845 59.955 58.100 0.017 0.000 1.147 150 Y CB -0.396 38.117 38.460 0.089 0.000 0.987 150 Y HN 0.324 nan 8.280 nan 0.000 0.509 151 S N -0.393 115.368 115.700 0.102 0.000 2.359 151 S HA -0.241 4.230 4.470 0.000 0.000 0.224 151 S C 1.967 176.481 174.600 -0.143 0.000 1.035 151 S CA 1.716 59.913 58.200 -0.004 0.000 1.018 151 S CB -0.327 62.918 63.200 0.075 0.000 0.876 151 S HN 0.594 nan 8.310 nan 0.000 0.448 152 Q N 0.172 119.896 119.800 -0.127 0.000 2.119 152 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 152 Q C 2.244 178.116 176.000 -0.212 0.000 0.972 152 Q CA 0.884 56.593 55.803 -0.156 0.000 0.847 152 Q CB -0.708 27.938 28.738 -0.153 0.000 0.903 152 Q HN 0.515 nan 8.270 nan 0.000 0.433 153 L N 0.447 121.519 121.223 -0.253 0.000 2.012 153 L HA -0.156 4.184 4.340 0.000 0.000 0.210 153 L C 2.268 178.919 176.870 -0.365 0.000 1.073 153 L CA 1.487 56.161 54.840 -0.277 0.000 0.748 153 L CB -0.848 41.053 42.059 -0.264 0.000 0.891 153 L HN -0.059 nan 8.230 nan 0.000 0.431 154 V N 0.072 119.670 119.914 -0.528 0.000 2.287 154 V HA -0.328 3.792 4.120 0.000 0.000 0.248 154 V C 2.816 178.599 176.094 -0.518 0.000 1.053 154 V CA 1.733 63.619 62.300 -0.690 0.000 1.027 154 V CB -1.406 29.942 31.823 -0.792 0.000 0.646 154 V HN 0.635 nan 8.190 nan 0.000 0.447 155 A N 0.048 122.659 122.820 -0.348 0.000 1.892 155 A HA -0.241 4.079 4.320 0.000 0.000 0.218 155 A C 2.441 179.905 177.584 -0.200 0.000 1.188 155 A CA 2.561 54.457 52.037 -0.235 0.000 0.631 155 A CB -0.948 17.959 19.000 -0.155 0.000 0.822 155 A HN 0.625 nan 8.150 nan 0.000 0.447 156 A N -0.372 122.334 122.820 -0.190 0.000 1.908 156 A HA -0.107 4.213 4.320 0.000 0.000 0.218 156 A C 2.166 179.666 177.584 -0.139 0.000 1.181 156 A CA 1.616 53.568 52.037 -0.142 0.000 0.627 156 A CB -0.594 18.327 19.000 -0.131 0.000 0.818 156 A HN 0.520 nan 8.150 nan 0.000 0.445 157 I N -0.405 120.047 120.570 -0.197 0.000 2.179 157 I HA -0.265 3.905 4.170 0.000 0.000 0.242 157 I C 2.357 178.399 176.117 -0.126 0.000 1.088 157 I CA 1.538 62.743 61.300 -0.158 0.000 1.357 157 I CB -0.246 37.608 38.000 -0.243 0.000 1.051 157 I HN 0.282 nan 8.210 nan 0.000 0.409 158 K N 0.301 120.572 120.400 -0.215 0.000 2.211 158 K HA -0.219 4.101 4.320 0.000 0.000 0.204 158 K C 2.180 178.745 176.600 -0.058 0.000 1.047 158 K CA 1.059 57.271 56.287 -0.126 0.000 0.935 158 K CB -0.293 32.098 32.500 -0.182 0.000 0.728 158 K HN 0.254 nan 8.250 nan 0.000 0.452 159 R N 1.300 121.757 120.500 -0.071 0.000 2.152 159 R HA -0.107 4.233 4.340 0.000 0.000 0.232 159 R C 0.876 177.165 176.300 -0.019 0.000 1.117 159 R CA 1.123 57.197 56.100 -0.043 0.000 0.981 159 R CB 0.245 30.514 30.300 -0.053 0.000 0.870 159 R HN 0.123 nan 8.270 nan 0.000 0.451 160 E N -0.598 119.596 120.200 -0.010 0.000 2.437 160 E HA 0.031 4.381 4.350 0.000 0.000 0.195 160 E C 0.533 177.155 176.600 0.037 0.000 1.029 160 E CA 0.156 56.563 56.400 0.013 0.000 0.948 160 E CB 0.671 30.382 29.700 0.018 0.000 1.082 160 E HN 0.454 nan 8.360 nan 0.000 0.456 161 M N -0.307 119.316 119.600 0.039 0.000 2.306 161 M HA 0.191 4.671 4.480 0.000 0.000 0.292 161 M C 0.198 176.526 176.300 0.046 0.000 1.018 161 M CA 0.330 55.668 55.300 0.065 0.000 1.007 161 M CB 0.689 33.349 32.600 0.101 0.000 1.510 161 M HN -0.199 nan 8.290 nan 0.000 0.537 162 K N 0.473 120.890 120.400 0.027 0.000 2.433 162 K HA 0.594 4.914 4.320 0.000 0.000 0.252 162 K C -2.748 173.859 176.600 0.012 0.000 1.015 162 K CA -1.823 54.476 56.287 0.019 0.000 0.860 162 K CB 1.000 33.508 32.500 0.013 0.000 1.359 162 K HN -0.256 nan 8.250 nan 0.000 0.452 163 P HA 0.081 nan 4.420 nan 0.000 0.271 163 P C -1.153 176.148 177.300 0.002 0.000 1.216 163 P CA -0.256 62.847 63.100 0.006 0.000 0.776 163 P CB 0.291 31.994 31.700 0.005 0.000 0.881 164 D N 1.388 121.788 120.400 -0.000 0.000 2.451 164 D HA 0.185 4.825 4.640 0.000 0.000 0.254 164 D C 0.829 177.127 176.300 -0.003 0.000 1.204 164 D CA 0.528 54.526 54.000 -0.003 0.000 0.896 164 D CB 0.212 41.010 40.800 -0.004 0.000 1.136 164 D HN 0.357 nan 8.370 nan 0.000 0.499 165 A N 0.000 122.817 122.820 -0.005 0.000 2.254 165 A HA 0.000 4.320 4.320 0.000 0.000 0.244 165 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 165 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 165 A HN 0.000 nan 8.150 nan 0.000 0.486