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 1ej3_1_A DATA FIRST_RESID 3 DATA SEQUENCE LTSDFDNPRW IGRHKHMFNF LDVNHNGKIS LDEMVYKASD IVINNLGATP DATA SEQUENCE EQAKRHKDAV EAFFGGAGMK YGVETDWPAY IEGWKKLATD ELEKYAKNEP DATA SEQUENCE TLIRIWGDAL FDIVDKDQNG AITLDEWKAY TKAAGIIQSS EDCEETFRVC DATA SEQUENCE DIDESGQLDV DEMTRQHLGF WYTMDPACEK LYGGAVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.840 176.870 -0.050 0.000 1.165 3 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 3 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 4 T N 0.882 115.390 114.554 -0.078 0.000 2.883 4 T HA 0.619 4.968 4.350 -0.001 0.000 0.296 4 T C -0.254 174.310 174.700 -0.226 0.000 1.117 4 T CA 0.320 62.340 62.100 -0.133 0.000 1.006 4 T CB 1.861 70.652 68.868 -0.129 0.000 1.191 4 T HN 0.499 nan 8.240 nan 0.000 0.508 5 S N 1.677 117.146 115.700 -0.385 0.000 2.576 5 S HA 0.325 4.794 4.470 -0.001 0.000 0.272 5 S C -0.142 174.022 174.600 -0.726 0.000 1.352 5 S CA -0.100 57.636 58.200 -0.773 0.000 1.021 5 S CB 0.630 62.988 63.200 -1.404 0.000 0.887 5 S HN 0.758 nan 8.310 nan 0.000 0.542 6 D N 0.341 120.224 120.400 -0.862 0.000 3.216 6 D HA 0.253 4.892 4.640 -0.001 0.000 0.348 6 D C 0.161 176.193 176.300 -0.446 0.000 1.407 6 D CA -0.501 53.207 54.000 -0.486 0.000 0.744 6 D CB -0.753 39.904 40.800 -0.237 0.000 1.264 6 D HN 0.549 nan 8.370 nan 0.000 0.543 7 F N -0.097 119.520 119.950 -0.554 0.000 2.250 7 F HA -0.093 4.433 4.527 -0.001 0.000 0.301 7 F C 1.553 177.332 175.800 -0.035 0.000 1.077 7 F CA 0.568 58.227 58.000 -0.568 0.000 1.348 7 F CB 0.330 39.054 39.000 -0.460 0.000 1.040 7 F HN 0.040 nan 8.300 nan 0.000 0.509 8 D N -0.161 120.320 120.400 0.134 0.000 2.342 8 D HA -0.032 4.608 4.640 -0.001 0.000 0.221 8 D C 0.096 176.491 176.300 0.158 0.000 1.101 8 D CA 0.165 54.259 54.000 0.156 0.000 0.837 8 D CB -0.381 40.471 40.800 0.087 0.000 0.938 8 D HN 0.089 nan 8.370 nan 0.000 0.508 9 N N 2.460 121.273 118.700 0.188 0.000 2.401 9 N HA 0.028 4.767 4.740 -0.001 0.000 0.255 9 N C -1.404 174.261 175.510 0.258 0.000 1.110 9 N CA -1.622 51.537 53.050 0.182 0.000 0.949 9 N CB 1.758 40.346 38.487 0.169 0.000 1.110 9 N HN -0.087 nan 8.380 nan 0.000 0.490 10 P HA -0.179 nan 4.420 nan 0.000 0.218 10 P C 0.714 178.118 177.300 0.174 0.000 1.146 10 P CA 1.232 64.438 63.100 0.178 0.000 0.813 10 P CB 0.415 32.188 31.700 0.121 0.000 0.778 11 R N -1.960 118.635 120.500 0.158 0.000 2.189 11 R HA -0.092 4.247 4.340 -0.001 0.000 0.218 11 R C 2.260 178.650 176.300 0.149 0.000 1.074 11 R CA 1.064 57.232 56.100 0.113 0.000 0.991 11 R CB -0.714 29.630 30.300 0.074 0.000 0.883 11 R HN 0.311 nan 8.270 nan 0.000 0.457 12 W N 1.513 122.862 121.300 0.081 0.000 2.409 12 W HA -0.004 4.655 4.660 -0.001 0.000 0.299 12 W C 1.635 178.291 176.519 0.228 0.000 1.203 12 W CA 0.831 58.261 57.345 0.142 0.000 1.298 12 W CB -0.208 29.381 29.460 0.214 0.000 1.127 12 W HN -0.138 nan 8.180 nan 0.000 0.528 13 I N 0.584 121.315 120.570 0.270 0.000 2.315 13 I HA -0.184 3.986 4.170 -0.001 0.000 0.248 13 I C 2.586 178.784 176.117 0.135 0.000 1.117 13 I CA 1.590 62.989 61.300 0.164 0.000 1.404 13 I CB -1.141 37.040 38.000 0.303 0.000 1.071 13 I HN 0.167 nan 8.210 nan 0.000 0.419 14 G N 0.410 109.266 108.800 0.093 0.000 2.408 14 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 14 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 14 G C 1.763 176.651 174.900 -0.020 0.000 1.150 14 G CA 0.535 45.659 45.100 0.040 0.000 0.776 14 G HN 0.268 nan 8.290 nan 0.000 0.542 15 R N -0.545 119.883 120.500 -0.120 0.000 2.073 15 R HA -0.080 4.260 4.340 -0.001 0.000 0.234 15 R C 2.300 178.465 176.300 -0.225 0.000 1.134 15 R CA 1.330 57.289 56.100 -0.236 0.000 0.952 15 R CB -0.327 29.700 30.300 -0.456 0.000 0.850 15 R HN 0.401 nan 8.270 nan 0.000 0.433 16 H N -0.248 118.718 119.070 -0.174 0.000 2.502 16 H HA -0.044 4.511 4.556 -0.001 0.000 0.283 16 H C 1.758 177.162 175.328 0.127 0.000 1.015 16 H CA 1.080 57.043 56.048 -0.142 0.000 1.298 16 H CB 0.206 29.637 29.762 -0.552 0.000 1.411 16 H HN 0.259 nan 8.280 nan 0.000 0.556 17 K N 0.599 121.058 120.400 0.098 0.000 2.062 17 K HA -0.169 4.150 4.320 -0.001 0.000 0.205 17 K C 2.084 178.623 176.600 -0.101 0.000 1.051 17 K CA 1.150 57.243 56.287 -0.324 0.000 0.941 17 K CB 0.045 32.302 32.500 -0.405 0.000 0.719 17 K HN 0.271 nan 8.250 nan 0.000 0.440 18 H N 0.125 119.155 119.070 -0.067 0.000 2.321 18 H HA -0.086 4.469 4.556 -0.001 0.000 0.300 18 H C 1.916 177.288 175.328 0.072 0.000 1.087 18 H CA 2.289 58.330 56.048 -0.012 0.000 1.319 18 H CB 0.097 29.846 29.762 -0.021 0.000 1.379 18 H HN 0.108 nan 8.280 nan 0.000 0.501 19 M N -0.446 119.265 119.600 0.184 0.000 2.117 19 M HA -0.109 4.370 4.480 -0.001 0.000 0.262 19 M C 2.226 178.641 176.300 0.193 0.000 1.065 19 M CA 1.192 56.628 55.300 0.228 0.000 1.114 19 M CB -1.241 31.493 32.600 0.223 0.000 1.361 19 M HN 0.376 nan 8.290 nan 0.000 0.408 20 F N 1.978 121.925 119.950 -0.006 0.000 2.126 20 F HA -0.249 4.278 4.527 -0.001 0.000 0.299 20 F C 1.998 177.677 175.800 -0.202 0.000 1.096 20 F CA 1.643 59.518 58.000 -0.207 0.000 1.255 20 F CB -0.335 38.508 39.000 -0.262 0.000 0.997 20 F HN 0.220 nan 8.300 nan 0.000 0.479 21 N N -0.048 118.624 118.700 -0.047 0.000 2.244 21 N HA -0.188 4.552 4.740 -0.001 0.000 0.183 21 N C 1.762 177.170 175.510 -0.169 0.000 1.016 21 N CA 1.312 54.292 53.050 -0.117 0.000 0.866 21 N CB -0.821 37.618 38.487 -0.079 0.000 0.980 21 N HN 0.459 nan 8.380 nan 0.000 0.430 22 F N 1.365 121.135 119.950 -0.299 0.000 2.186 22 F HA 0.038 4.564 4.527 -0.001 0.000 0.299 22 F C 1.798 177.465 175.800 -0.221 0.000 1.090 22 F CA 0.973 58.822 58.000 -0.252 0.000 1.307 22 F CB -0.275 38.588 39.000 -0.229 0.000 1.019 22 F HN -0.083 nan 8.300 nan 0.000 0.489 23 L N -0.154 120.796 121.223 -0.454 0.000 2.240 23 L HA -0.069 4.271 4.340 -0.001 0.000 0.211 23 L C 0.627 177.147 176.870 -0.583 0.000 1.106 23 L CA 0.966 55.459 54.840 -0.579 0.000 0.793 23 L CB -0.633 41.204 42.059 -0.370 0.000 0.927 23 L HN 0.026 nan 8.230 nan 0.000 0.446 24 D N 0.344 120.373 120.400 -0.618 0.000 2.713 24 D HA 0.057 4.696 4.640 -0.001 0.000 0.229 24 D C 1.501 177.475 176.300 -0.544 0.000 1.136 24 D CA -0.042 53.618 54.000 -0.568 0.000 1.010 24 D CB 0.387 40.824 40.800 -0.606 0.000 1.084 24 D HN 0.070 nan 8.370 nan 0.000 0.495 25 V N 0.717 120.313 119.914 -0.529 0.000 2.324 25 V HA -0.274 3.846 4.120 -0.001 0.000 0.250 25 V C 1.342 176.950 176.094 -0.809 0.000 1.060 25 V CA 1.755 63.717 62.300 -0.564 0.000 1.042 25 V CB -0.954 30.639 31.823 -0.383 0.000 0.650 25 V HN 0.329 nan 8.190 nan 0.000 0.450 26 N N -0.749 117.617 118.700 -0.557 0.000 2.383 26 N HA 0.062 4.801 4.740 -0.001 0.000 0.192 26 N C -0.128 175.202 175.510 -0.301 0.000 1.141 26 N CA 0.424 53.243 53.050 -0.385 0.000 0.851 26 N CB -0.283 38.088 38.487 -0.193 0.000 0.976 26 N HN 0.686 nan 8.380 nan 0.000 0.465 27 H N -0.853 118.153 119.070 -0.107 0.000 2.626 27 H HA -0.166 4.390 4.556 -0.001 0.000 0.317 27 H C -0.019 175.283 175.328 -0.043 0.000 1.140 27 H CA 0.320 56.324 56.048 -0.074 0.000 1.134 27 H CB -1.859 27.869 29.762 -0.056 0.000 1.486 27 H HN 0.500 nan 8.280 nan 0.000 0.417 28 N N 0.400 119.089 118.700 -0.018 0.000 2.446 28 N HA 0.020 4.759 4.740 -0.001 0.000 0.179 28 N C 1.948 177.494 175.510 0.061 0.000 1.054 28 N CA 1.165 54.222 53.050 0.012 0.000 0.905 28 N CB 0.465 38.936 38.487 -0.027 0.000 0.973 28 N HN 0.763 nan 8.380 nan 0.000 0.448 29 G N 0.753 109.611 108.800 0.097 0.000 2.159 29 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.256 29 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.256 29 G C -0.047 175.045 174.900 0.320 0.000 0.977 29 G CA 0.351 45.581 45.100 0.217 0.000 0.652 29 G HN 0.397 nan 8.290 nan 0.000 0.531 30 K N -0.518 119.999 120.400 0.194 0.000 2.556 30 K HA 0.735 5.055 4.320 -0.001 0.000 0.274 30 K C -0.346 176.243 176.600 -0.018 0.000 0.966 30 K CA -0.714 55.693 56.287 0.199 0.000 0.865 30 K CB 2.253 34.828 32.500 0.125 0.000 1.444 30 K HN 0.540 nan 8.250 nan 0.000 0.433 31 I N -1.919 118.637 120.570 -0.024 0.000 2.802 31 I HA 0.611 4.781 4.170 -0.001 0.000 0.298 31 I C -0.521 175.573 176.117 -0.038 0.000 1.176 31 I CA -0.743 60.473 61.300 -0.140 0.000 1.025 31 I CB 2.287 40.088 38.000 -0.331 0.000 1.243 31 I HN 0.668 nan 8.210 nan 0.000 0.424 32 S N 3.805 119.468 115.700 -0.062 0.000 2.689 32 S HA 0.500 4.970 4.470 -0.001 0.000 0.306 32 S C 0.381 174.946 174.600 -0.057 0.000 1.104 32 S CA -0.785 57.402 58.200 -0.022 0.000 0.973 32 S CB 2.179 65.381 63.200 0.005 0.000 1.121 32 S HN 0.812 nan 8.310 nan 0.000 0.523 33 L N 1.071 122.260 121.223 -0.055 0.000 2.201 33 L HA 0.060 4.399 4.340 -0.001 0.000 0.212 33 L C 1.396 178.286 176.870 0.033 0.000 1.105 33 L CA 1.958 56.721 54.840 -0.129 0.000 0.775 33 L CB -1.182 40.643 42.059 -0.389 0.000 0.913 33 L HN 0.851 nan 8.230 nan 0.000 0.440 34 D N -0.609 119.896 120.400 0.176 0.000 2.123 34 D HA -0.219 4.420 4.640 -0.001 0.000 0.196 34 D C 1.946 178.321 176.300 0.125 0.000 0.992 34 D CA 1.735 55.877 54.000 0.236 0.000 0.833 34 D CB -0.041 40.851 40.800 0.154 0.000 0.954 34 D HN 0.491 nan 8.370 nan 0.000 0.455 35 E N -0.102 120.111 120.200 0.020 0.000 2.072 35 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 35 E C 2.035 178.613 176.600 -0.036 0.000 0.985 35 E CA 0.751 57.136 56.400 -0.025 0.000 0.801 35 E CB -0.012 29.616 29.700 -0.120 0.000 0.750 35 E HN 0.232 nan 8.360 nan 0.000 0.452 36 M N 0.492 119.998 119.600 -0.156 0.000 2.080 36 M HA -0.126 4.354 4.480 -0.001 0.000 0.260 36 M C 2.443 178.677 176.300 -0.109 0.000 1.068 36 M CA 1.221 56.343 55.300 -0.297 0.000 1.109 36 M CB -0.837 31.342 32.600 -0.701 0.000 1.342 36 M HN 0.038 nan 8.290 nan 0.000 0.405 37 V N -1.150 118.758 119.914 -0.009 0.000 2.667 37 V HA -0.234 3.885 4.120 -0.001 0.000 0.252 37 V C 2.204 178.334 176.094 0.058 0.000 1.065 37 V CA 1.153 63.486 62.300 0.055 0.000 1.083 37 V CB -1.119 30.799 31.823 0.157 0.000 0.692 37 V HN 0.330 nan 8.190 nan 0.000 0.468 38 Y N 1.473 121.782 120.300 0.014 0.000 2.184 38 Y HA -0.193 4.357 4.550 -0.001 0.000 0.290 38 Y C 2.657 178.569 175.900 0.020 0.000 1.129 38 Y CA 2.243 60.350 58.100 0.012 0.000 1.144 38 Y CB -0.086 38.364 38.460 -0.016 0.000 0.995 38 Y HN 0.119 nan 8.280 nan 0.000 0.513 39 K N 0.277 120.773 120.400 0.160 0.000 2.063 39 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 39 K C 2.172 178.835 176.600 0.105 0.000 1.048 39 K CA 1.328 57.687 56.287 0.119 0.000 0.928 39 K CB -0.424 32.115 32.500 0.065 0.000 0.713 39 K HN 0.400 nan 8.250 nan 0.000 0.442 40 A N 0.634 123.535 122.820 0.135 0.000 1.877 40 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 40 A C 2.184 179.912 177.584 0.240 0.000 1.186 40 A CA 2.155 54.364 52.037 0.286 0.000 0.620 40 A CB -0.673 18.452 19.000 0.207 0.000 0.822 40 A HN 0.396 nan 8.150 nan 0.000 0.443 41 S N -0.365 115.378 115.700 0.072 0.000 2.406 41 S HA -0.126 4.344 4.470 -0.001 0.000 0.228 41 S C 1.796 176.337 174.600 -0.098 0.000 1.020 41 S CA 0.947 59.144 58.200 -0.004 0.000 0.965 41 S CB -0.344 62.807 63.200 -0.082 0.000 0.798 41 S HN 0.688 nan 8.310 nan 0.000 0.488 42 D N 1.654 121.928 120.400 -0.210 0.000 2.117 42 D HA -0.098 4.542 4.640 -0.001 0.000 0.197 42 D C 1.827 178.109 176.300 -0.030 0.000 0.987 42 D CA 1.006 54.901 54.000 -0.176 0.000 0.829 42 D CB -0.121 40.582 40.800 -0.161 0.000 0.961 42 D HN 0.342 nan 8.370 nan 0.000 0.460 43 I N 0.917 121.505 120.570 0.030 0.000 2.113 43 I HA -0.273 3.896 4.170 -0.001 0.000 0.238 43 I C 2.734 178.884 176.117 0.055 0.000 1.070 43 I CA 1.340 62.683 61.300 0.071 0.000 1.332 43 I CB -0.457 37.639 38.000 0.161 0.000 1.044 43 I HN 0.002 nan 8.210 nan 0.000 0.402 44 V N -0.776 119.156 119.914 0.030 0.000 2.358 44 V HA -0.201 3.918 4.120 -0.001 0.000 0.246 44 V C 2.188 178.277 176.094 -0.009 0.000 1.047 44 V CA 1.529 63.814 62.300 -0.024 0.000 1.035 44 V CB -0.761 30.973 31.823 -0.148 0.000 0.658 44 V HN 0.326 nan 8.190 nan 0.000 0.452 45 I N 0.985 121.548 120.570 -0.011 0.000 2.235 45 I HA -0.087 4.082 4.170 -0.001 0.000 0.241 45 I C 2.429 178.543 176.117 -0.004 0.000 1.085 45 I CA 1.656 62.950 61.300 -0.010 0.000 1.378 45 I CB -0.507 37.479 38.000 -0.024 0.000 1.076 45 I HN 0.329 nan 8.210 nan 0.000 0.415 46 N N 0.737 119.433 118.700 -0.006 0.000 2.416 46 N HA -0.045 4.695 4.740 -0.001 0.000 0.177 46 N C 1.041 176.557 175.510 0.009 0.000 1.036 46 N CA 0.960 54.012 53.050 0.003 0.000 0.901 46 N CB -0.180 38.310 38.487 0.005 0.000 0.976 46 N HN 0.528 nan 8.380 nan 0.000 0.444 47 N N -0.574 118.134 118.700 0.014 0.000 2.445 47 N HA 0.242 4.982 4.740 -0.001 0.000 0.204 47 N C 0.777 176.299 175.510 0.021 0.000 1.098 47 N CA 0.001 53.061 53.050 0.016 0.000 0.859 47 N CB 0.806 39.304 38.487 0.017 0.000 1.249 47 N HN -0.028 nan 8.380 nan 0.000 0.462 48 L N 0.380 121.620 121.223 0.028 0.000 2.728 48 L HA 0.385 4.725 4.340 -0.001 0.000 0.238 48 L C 0.510 177.390 176.870 0.017 0.000 1.143 48 L CA -0.241 54.616 54.840 0.029 0.000 0.937 48 L CB 0.337 42.424 42.059 0.047 0.000 1.225 48 L HN 0.120 nan 8.230 nan 0.000 0.507 49 G N 1.626 110.434 108.800 0.012 0.000 2.371 49 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.299 49 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.299 49 G C 0.314 175.220 174.900 0.011 0.000 1.014 49 G CA 0.328 45.434 45.100 0.010 0.000 1.097 49 G HN 0.498 nan 8.290 nan 0.000 0.512 50 A N 0.043 122.867 122.820 0.007 0.000 2.286 50 A HA 0.917 5.236 4.320 -0.001 0.000 0.286 50 A C 0.982 178.575 177.584 0.016 0.000 1.097 50 A CA 0.627 52.670 52.037 0.011 0.000 0.821 50 A CB 0.609 19.610 19.000 0.001 0.000 1.076 50 A HN 1.805 nan 8.150 nan 0.000 0.490 51 T N -1.021 113.547 114.554 0.023 0.000 2.874 51 T HA 0.437 4.786 4.350 -0.001 0.000 0.281 51 T C -2.002 172.713 174.700 0.026 0.000 0.994 51 T CA -1.375 60.739 62.100 0.023 0.000 1.015 51 T CB 0.805 69.689 68.868 0.025 0.000 1.028 51 T HN 0.293 nan 8.240 nan 0.000 0.523 52 P HA -0.105 nan 4.420 nan 0.000 0.216 52 P C 1.411 178.731 177.300 0.034 0.000 1.150 52 P CA 1.132 64.246 63.100 0.024 0.000 0.843 52 P CB 0.116 31.827 31.700 0.018 0.000 0.787 53 E N -0.375 119.846 120.200 0.035 0.000 2.047 53 E HA -0.219 4.131 4.350 -0.001 0.000 0.191 53 E C 2.079 178.714 176.600 0.058 0.000 0.987 53 E CA 1.061 57.487 56.400 0.042 0.000 0.799 53 E CB -0.301 29.421 29.700 0.038 0.000 0.752 53 E HN 0.244 nan 8.360 nan 0.000 0.449 54 Q N -0.062 119.773 119.800 0.059 0.000 2.050 54 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 54 Q C 2.267 178.330 176.000 0.105 0.000 0.980 54 Q CA 1.385 57.235 55.803 0.078 0.000 0.840 54 Q CB -0.202 28.572 28.738 0.061 0.000 0.898 54 Q HN 0.362 nan 8.270 nan 0.000 0.424 55 A N 1.346 124.215 122.820 0.081 0.000 1.908 55 A HA -0.213 4.107 4.320 -0.001 0.000 0.218 55 A C 2.087 179.747 177.584 0.125 0.000 1.181 55 A CA 1.346 53.443 52.037 0.100 0.000 0.627 55 A CB -0.362 18.670 19.000 0.052 0.000 0.818 55 A HN 0.042 nan 8.150 nan 0.000 0.445 56 K N 0.053 120.504 120.400 0.086 0.000 2.026 56 K HA -0.152 4.167 4.320 -0.001 0.000 0.208 56 K C 2.226 178.876 176.600 0.084 0.000 1.048 56 K CA 1.790 58.119 56.287 0.071 0.000 0.929 56 K CB -0.446 32.086 32.500 0.052 0.000 0.713 56 K HN 0.544 nan 8.250 nan 0.000 0.439 57 R N -0.317 120.244 120.500 0.101 0.000 2.081 57 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 57 R C 2.431 178.808 176.300 0.128 0.000 1.131 57 R CA 1.492 57.655 56.100 0.105 0.000 0.960 57 R CB -0.398 29.970 30.300 0.113 0.000 0.856 57 R HN 0.392 nan 8.270 nan 0.000 0.436 58 H N 0.630 119.747 119.070 0.078 0.000 2.389 58 H HA -0.121 4.434 4.556 -0.001 0.000 0.299 58 H C 1.951 177.288 175.328 0.016 0.000 1.081 58 H CA 1.869 57.972 56.048 0.092 0.000 1.345 58 H CB 0.181 30.025 29.762 0.137 0.000 1.393 58 H HN 0.193 nan 8.280 nan 0.000 0.520 59 K N 0.321 120.751 120.400 0.050 0.000 2.001 59 K HA -0.128 4.192 4.320 -0.001 0.000 0.208 59 K C 1.672 178.240 176.600 -0.053 0.000 1.048 59 K CA 1.670 57.949 56.287 -0.014 0.000 0.932 59 K CB 0.026 32.556 32.500 0.050 0.000 0.715 59 K HN 0.192 nan 8.250 nan 0.000 0.437 60 D N 0.721 121.117 120.400 -0.006 0.000 2.158 60 D HA -0.196 4.444 4.640 -0.001 0.000 0.197 60 D C 1.789 178.063 176.300 -0.044 0.000 0.995 60 D CA 1.514 55.515 54.000 0.002 0.000 0.846 60 D CB -0.238 40.578 40.800 0.026 0.000 0.941 60 D HN 0.421 nan 8.370 nan 0.000 0.456 61 A N 0.594 123.356 122.820 -0.097 0.000 1.873 61 A HA -0.115 4.204 4.320 -0.001 0.000 0.215 61 A C 2.580 179.983 177.584 -0.301 0.000 1.186 61 A CA 1.208 53.161 52.037 -0.140 0.000 0.616 61 A CB -0.745 18.188 19.000 -0.111 0.000 0.823 61 A HN 0.148 nan 8.150 nan 0.000 0.442 62 V N 0.275 119.861 119.914 -0.545 0.000 2.407 62 V HA -0.277 3.842 4.120 -0.001 0.000 0.248 62 V C 2.520 178.559 176.094 -0.092 0.000 1.055 62 V CA 2.308 64.252 62.300 -0.594 0.000 1.049 62 V CB -0.750 30.726 31.823 -0.578 0.000 0.662 62 V HN 0.778 nan 8.190 nan 0.000 0.455 63 E N 0.411 120.572 120.200 -0.065 0.000 2.058 63 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 63 E C 2.240 178.828 176.600 -0.020 0.000 0.997 63 E CA 1.544 57.939 56.400 -0.007 0.000 0.801 63 E CB -0.218 29.500 29.700 0.031 0.000 0.746 63 E HN 0.562 nan 8.360 nan 0.000 0.450 64 A N 0.527 123.334 122.820 -0.023 0.000 1.898 64 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 64 A C 1.972 179.529 177.584 -0.044 0.000 1.181 64 A CA 1.153 53.173 52.037 -0.029 0.000 0.620 64 A CB -0.859 18.139 19.000 -0.004 0.000 0.819 64 A HN 0.482 nan 8.150 nan 0.000 0.442 65 F N -0.060 119.768 119.950 -0.204 0.000 2.025 65 F HA -0.206 4.321 4.527 -0.001 0.000 0.297 65 F C 1.881 177.432 175.800 -0.416 0.000 1.132 65 F CA 2.045 59.855 58.000 -0.317 0.000 1.191 65 F CB -0.631 38.100 39.000 -0.448 0.000 0.963 65 F HN 0.221 nan 8.300 nan 0.000 0.481 66 F N 0.249 120.109 119.950 -0.149 0.000 2.502 66 F HA 0.054 4.581 4.527 -0.001 0.000 0.298 66 F C 2.523 178.161 175.800 -0.269 0.000 1.111 66 F CA 0.903 58.765 58.000 -0.230 0.000 1.445 66 F CB -1.122 37.863 39.000 -0.025 0.000 1.081 66 F HN 0.092 nan 8.300 nan 0.000 0.558 67 G N -0.215 108.519 108.800 -0.111 0.000 2.421 67 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.217 67 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.217 67 G C 2.033 176.800 174.900 -0.221 0.000 1.143 67 G CA 0.675 45.684 45.100 -0.152 0.000 0.784 67 G HN 0.456 nan 8.290 nan 0.000 0.541 68 G N 0.775 109.387 108.800 -0.313 0.000 2.448 68 G HA2 0.128 4.087 3.960 -0.001 0.000 0.219 68 G HA3 0.128 4.087 3.960 -0.001 0.000 0.219 68 G C 1.621 176.229 174.900 -0.487 0.000 1.127 68 G CA 1.159 46.031 45.100 -0.380 0.000 0.766 68 G HN 0.625 nan 8.290 nan 0.000 0.552 69 A N -0.491 121.976 122.820 -0.590 0.000 2.307 69 A HA 0.506 4.825 4.320 -0.001 0.000 0.218 69 A C 1.905 179.288 177.584 -0.334 0.000 1.228 69 A CA 1.119 52.770 52.037 -0.644 0.000 0.857 69 A CB -0.381 18.051 19.000 -0.947 0.000 0.897 69 A HN 1.489 nan 8.150 nan 0.000 0.495 70 G N -1.380 107.279 108.800 -0.235 0.000 2.175 70 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.244 70 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.244 70 G C 0.223 175.081 174.900 -0.070 0.000 0.982 70 G CA 0.285 45.303 45.100 -0.137 0.000 0.641 70 G HN 0.400 nan 8.290 nan 0.000 0.527 71 M N 0.248 119.823 119.600 -0.042 0.000 2.242 71 M HA 0.537 5.016 4.480 -0.001 0.000 0.344 71 M C 0.550 176.794 176.300 -0.093 0.000 1.140 71 M CA 0.566 55.865 55.300 -0.002 0.000 1.160 71 M CB 0.951 33.604 32.600 0.088 0.000 1.491 71 M HN 0.141 nan 8.290 nan 0.000 0.459 72 K N 0.977 121.318 120.400 -0.099 0.000 2.509 72 K HA 0.439 4.759 4.320 -0.001 0.000 0.266 72 K C -1.658 174.866 176.600 -0.127 0.000 0.987 72 K CA -0.847 55.343 56.287 -0.163 0.000 0.868 72 K CB 2.015 34.476 32.500 -0.065 0.000 1.421 72 K HN 0.442 nan 8.250 nan 0.000 0.444 73 Y N 0.130 120.435 120.300 0.009 0.000 2.497 73 Y HA 0.116 4.665 4.550 -0.001 0.000 0.334 73 Y C 1.583 177.486 175.900 0.003 0.000 1.199 73 Y CA 1.120 59.223 58.100 0.005 0.000 1.425 73 Y CB 0.819 39.282 38.460 0.004 0.000 1.291 73 Y HN 0.948 nan 8.280 nan 0.000 0.562 74 G N 1.564 110.473 108.800 0.182 0.000 2.225 74 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.267 74 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.267 74 G C -0.762 174.176 174.900 0.062 0.000 1.024 74 G CA 0.246 45.402 45.100 0.093 0.000 0.784 74 G HN 0.512 nan 8.290 nan 0.000 0.507 75 V N -0.654 119.294 119.914 0.057 0.000 2.841 75 V HA 0.512 4.631 4.120 -0.001 0.000 0.310 75 V C -0.233 175.885 176.094 0.040 0.000 1.090 75 V CA -1.080 61.244 62.300 0.040 0.000 0.930 75 V CB 2.140 33.982 31.823 0.031 0.000 1.014 75 V HN 0.328 nan 8.190 nan 0.000 0.425 76 E N 1.827 122.053 120.200 0.043 0.000 2.113 76 E HA 0.437 4.787 4.350 -0.001 0.000 0.273 76 E C -0.843 175.810 176.600 0.088 0.000 0.924 76 E CA -0.457 55.976 56.400 0.054 0.000 0.764 76 E CB 1.717 31.444 29.700 0.044 0.000 1.104 76 E HN 0.657 nan 8.360 nan 0.000 0.406 77 T N 3.492 118.124 114.554 0.129 0.000 2.728 77 T HA 0.104 4.453 4.350 -0.001 0.000 0.296 77 T C -0.088 174.785 174.700 0.288 0.000 0.940 77 T CA -0.902 61.317 62.100 0.199 0.000 1.013 77 T CB 0.393 69.424 68.868 0.271 0.000 0.912 77 T HN 0.448 nan 8.240 nan 0.000 0.484 78 D N 1.616 122.151 120.400 0.224 0.000 2.433 78 D HA 0.010 4.649 4.640 -0.001 0.000 0.255 78 D C 1.305 177.710 176.300 0.175 0.000 1.226 78 D CA -1.066 53.078 54.000 0.240 0.000 1.015 78 D CB 0.539 41.424 40.800 0.141 0.000 1.091 78 D HN 0.639 nan 8.370 nan 0.000 0.527 79 W N 0.314 121.429 121.300 -0.310 0.000 2.333 79 W HA -0.146 4.514 4.660 -0.001 0.000 0.316 79 W C -1.236 175.154 176.519 -0.214 0.000 1.215 79 W CA 1.105 58.046 57.345 -0.674 0.000 1.278 79 W CB -1.268 27.774 29.460 -0.697 0.000 1.154 79 W HN 0.313 nan 8.180 nan 0.000 0.486 80 P HA -0.194 nan 4.420 nan 0.000 0.215 80 P C 1.718 178.835 177.300 -0.306 0.000 1.157 80 P CA 3.349 66.171 63.100 -0.462 0.000 0.868 80 P CB -0.568 31.005 31.700 -0.211 0.000 0.788 81 A N -1.683 121.061 122.820 -0.126 0.000 1.933 81 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 81 A C 2.278 179.840 177.584 -0.036 0.000 1.175 81 A CA 1.443 53.443 52.037 -0.061 0.000 0.628 81 A CB -1.904 17.104 19.000 0.014 0.000 0.814 81 A HN 0.147 nan 8.150 nan 0.000 0.444 82 Y N 0.022 120.272 120.300 -0.083 0.000 2.097 82 Y HA -0.199 4.350 4.550 -0.001 0.000 0.282 82 Y C 2.073 177.958 175.900 -0.024 0.000 1.152 82 Y CA 1.998 60.135 58.100 0.061 0.000 1.136 82 Y CB -0.274 38.352 38.460 0.277 0.000 0.975 82 Y HN 0.292 nan 8.280 nan 0.000 0.498 83 I N -0.301 120.053 120.570 -0.359 0.000 2.493 83 I HA -0.210 3.959 4.170 -0.001 0.000 0.254 83 I C 2.016 177.955 176.117 -0.297 0.000 1.160 83 I CA 1.449 62.456 61.300 -0.489 0.000 1.445 83 I CB -0.111 37.310 38.000 -0.966 0.000 1.086 83 I HN 0.285 nan 8.210 nan 0.000 0.433 84 E N 0.680 120.711 120.200 -0.282 0.000 2.046 84 E HA -0.121 4.228 4.350 -0.001 0.000 0.190 84 E C 2.062 178.538 176.600 -0.207 0.000 0.982 84 E CA 1.446 57.720 56.400 -0.209 0.000 0.800 84 E CB -0.548 29.046 29.700 -0.176 0.000 0.756 84 E HN 0.502 nan 8.360 nan 0.000 0.449 85 G N -0.686 107.989 108.800 -0.208 0.000 2.450 85 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.220 85 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.220 85 G C 1.241 175.933 174.900 -0.345 0.000 1.130 85 G CA 0.676 45.626 45.100 -0.250 0.000 0.760 85 G HN 0.319 nan 8.290 nan 0.000 0.557 86 W N 1.016 122.037 121.300 -0.466 0.000 2.425 86 W HA 0.107 4.766 4.660 -0.001 0.000 0.277 86 W C 2.715 179.038 176.519 -0.326 0.000 1.231 86 W CA 1.116 58.178 57.345 -0.472 0.000 1.248 86 W CB 0.218 29.269 29.460 -0.682 0.000 1.117 86 W HN 0.149 nan 8.180 nan 0.000 0.568 87 K N 0.088 120.364 120.400 -0.206 0.000 2.057 87 K HA -0.224 4.095 4.320 -0.001 0.000 0.207 87 K C 1.986 178.323 176.600 -0.438 0.000 1.049 87 K CA 1.526 57.350 56.287 -0.771 0.000 0.931 87 K CB -0.352 31.619 32.500 -0.882 0.000 0.714 87 K HN 0.034 nan 8.250 nan 0.000 0.440 88 K N 1.077 121.296 120.400 -0.301 0.000 2.057 88 K HA -0.152 4.168 4.320 -0.001 0.000 0.206 88 K C 2.195 178.635 176.600 -0.268 0.000 1.050 88 K CA 0.887 57.038 56.287 -0.225 0.000 0.935 88 K CB -0.075 32.299 32.500 -0.210 0.000 0.715 88 K HN 0.005 nan 8.250 nan 0.000 0.439 89 L N 1.137 122.115 121.223 -0.408 0.000 2.017 89 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 89 L C 2.214 178.797 176.870 -0.479 0.000 1.073 89 L CA 2.213 56.723 54.840 -0.551 0.000 0.745 89 L CB -0.841 40.612 42.059 -1.009 0.000 0.894 89 L HN 0.200 nan 8.230 nan 0.000 0.432 90 A N -1.083 121.538 122.820 -0.333 0.000 1.883 90 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 90 A C 2.447 179.918 177.584 -0.189 0.000 1.186 90 A CA 2.726 54.593 52.037 -0.285 0.000 0.624 90 A CB -1.491 17.717 19.000 0.348 0.000 0.822 90 A HN 0.661 nan 8.150 nan 0.000 0.444 91 T N -2.272 112.281 114.554 -0.002 0.000 2.857 91 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 91 T C 1.401 176.061 174.700 -0.067 0.000 1.048 91 T CA 1.722 63.828 62.100 0.010 0.000 1.139 91 T CB -0.491 68.424 68.868 0.079 0.000 0.874 91 T HN 0.324 nan 8.240 nan 0.000 0.455 92 D N 1.191 121.520 120.400 -0.118 0.000 2.117 92 D HA -0.059 4.581 4.640 -0.001 0.000 0.197 92 D C 2.406 178.651 176.300 -0.091 0.000 0.987 92 D CA 0.982 54.920 54.000 -0.103 0.000 0.829 92 D CB -0.253 40.465 40.800 -0.138 0.000 0.961 92 D HN 0.458 nan 8.370 nan 0.000 0.460 93 E N 0.277 120.367 120.200 -0.182 0.000 2.077 93 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 93 E C 2.453 179.058 176.600 0.008 0.000 0.989 93 E CA 0.361 56.690 56.400 -0.119 0.000 0.800 93 E CB -0.268 29.182 29.700 -0.417 0.000 0.746 93 E HN 0.364 nan 8.360 nan 0.000 0.452 94 L N 0.762 121.956 121.223 -0.048 0.000 2.083 94 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 94 L C 2.420 179.368 176.870 0.131 0.000 1.083 94 L CA 1.136 56.006 54.840 0.051 0.000 0.752 94 L CB -0.335 41.721 42.059 -0.005 0.000 0.899 94 L HN 0.122 nan 8.230 nan 0.000 0.433 95 E N 0.105 120.343 120.200 0.063 0.000 2.077 95 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 95 E C 2.204 178.855 176.600 0.084 0.000 0.989 95 E CA 1.107 57.544 56.400 0.062 0.000 0.800 95 E CB 0.052 29.764 29.700 0.019 0.000 0.746 95 E HN 0.421 nan 8.360 nan 0.000 0.452 96 K N 0.133 120.587 120.400 0.089 0.000 2.057 96 K HA -0.203 4.117 4.320 -0.001 0.000 0.207 96 K C 2.156 178.838 176.600 0.136 0.000 1.049 96 K CA 1.320 57.663 56.287 0.094 0.000 0.931 96 K CB -0.356 32.203 32.500 0.098 0.000 0.714 96 K HN 0.171 nan 8.250 nan 0.000 0.440 97 Y N 1.710 122.045 120.300 0.058 0.000 2.114 97 Y HA -0.328 4.222 4.550 -0.001 0.000 0.282 97 Y C 2.229 178.157 175.900 0.046 0.000 1.165 97 Y CA 1.676 59.819 58.100 0.071 0.000 1.148 97 Y CB -0.473 38.048 38.460 0.101 0.000 0.972 97 Y HN 0.071 nan 8.280 nan 0.000 0.504 98 A N 0.267 123.160 122.820 0.123 0.000 1.978 98 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 98 A C 1.974 179.523 177.584 -0.059 0.000 1.170 98 A CA 1.993 54.035 52.037 0.008 0.000 0.636 98 A CB -0.541 18.508 19.000 0.081 0.000 0.810 98 A HN 0.574 nan 8.150 nan 0.000 0.448 99 K N -0.875 119.508 120.400 -0.027 0.000 2.437 99 K HA 0.080 4.400 4.320 -0.001 0.000 0.198 99 K C 0.291 176.862 176.600 -0.049 0.000 1.024 99 K CA 0.228 56.497 56.287 -0.031 0.000 1.148 99 K CB 0.007 32.504 32.500 -0.005 0.000 0.860 99 K HN 0.417 nan 8.250 nan 0.000 0.515 100 N N 2.634 121.277 118.700 -0.096 0.000 2.721 100 N HA -0.229 4.511 4.740 -0.001 0.000 0.249 100 N C -0.895 174.598 175.510 -0.028 0.000 1.072 100 N CA 0.717 53.711 53.050 -0.094 0.000 0.710 100 N CB -0.812 37.621 38.487 -0.090 0.000 0.993 100 N HN 0.507 nan 8.380 nan 0.000 0.547 101 E N -0.023 120.179 120.200 0.003 0.000 2.231 101 E HA 0.394 4.743 4.350 -0.001 0.000 0.277 101 E C -2.397 174.238 176.600 0.059 0.000 0.999 101 E CA -2.257 54.159 56.400 0.028 0.000 0.827 101 E CB 0.895 30.614 29.700 0.032 0.000 1.101 101 E HN 0.115 nan 8.360 nan 0.000 0.393 102 P HA -0.013 nan 4.420 nan 0.000 0.262 102 P C -0.737 176.634 177.300 0.119 0.000 1.199 102 P CA 0.116 63.267 63.100 0.085 0.000 0.763 102 P CB 0.462 32.203 31.700 0.068 0.000 0.790 103 T N 0.738 115.394 114.554 0.170 0.000 2.860 103 T HA 0.161 4.510 4.350 -0.001 0.000 0.299 103 T C 1.473 176.308 174.700 0.225 0.000 1.045 103 T CA -0.630 61.599 62.100 0.216 0.000 1.071 103 T CB 0.373 69.433 68.868 0.321 0.000 0.985 103 T HN 0.146 nan 8.240 nan 0.000 0.537 104 L N 0.823 122.195 121.223 0.247 0.000 2.083 104 L HA -0.020 4.319 4.340 -0.001 0.000 0.209 104 L C 2.556 179.660 176.870 0.390 0.000 1.083 104 L CA 0.958 55.968 54.840 0.283 0.000 0.752 104 L CB -0.659 41.566 42.059 0.278 0.000 0.899 104 L HN 0.651 nan 8.230 nan 0.000 0.433 105 I N -0.421 120.436 120.570 0.478 0.000 2.394 105 I HA -0.211 3.958 4.170 -0.001 0.000 0.251 105 I C 2.688 178.983 176.117 0.296 0.000 1.136 105 I CA 1.314 62.861 61.300 0.411 0.000 1.425 105 I CB -0.496 37.788 38.000 0.474 0.000 1.079 105 I HN 0.113 nan 8.210 nan 0.000 0.425 106 R N 0.663 121.317 120.500 0.257 0.000 2.066 106 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 106 R C 2.283 178.669 176.300 0.142 0.000 1.131 106 R CA 1.907 58.101 56.100 0.158 0.000 0.955 106 R CB -0.679 29.708 30.300 0.146 0.000 0.851 106 R HN 0.413 nan 8.270 nan 0.000 0.432 107 I N -0.384 120.292 120.570 0.176 0.000 2.208 107 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 107 I C 2.344 178.600 176.117 0.231 0.000 1.097 107 I CA 1.083 62.481 61.300 0.163 0.000 1.363 107 I CB -0.446 37.639 38.000 0.141 0.000 1.051 107 I HN 0.305 nan 8.210 nan 0.000 0.413 108 W N 2.084 123.403 121.300 0.031 0.000 2.354 108 W HA -0.105 4.554 4.660 -0.001 0.000 0.315 108 W C 2.421 178.988 176.519 0.080 0.000 1.206 108 W CA 1.670 59.018 57.345 0.004 0.000 1.290 108 W CB -1.211 28.184 29.460 -0.109 0.000 1.152 108 W HN 0.111 nan 8.180 nan 0.000 0.489 109 G N 0.561 109.477 108.800 0.194 0.000 2.491 109 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.218 109 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.218 109 G C 1.322 176.247 174.900 0.042 0.000 1.180 109 G CA 1.517 46.620 45.100 0.006 0.000 0.774 109 G HN 0.231 nan 8.290 nan 0.000 0.562 110 D N 0.963 121.384 120.400 0.035 0.000 2.104 110 D HA -0.090 4.549 4.640 -0.001 0.000 0.194 110 D C 2.861 179.267 176.300 0.178 0.000 0.994 110 D CA 1.439 55.475 54.000 0.060 0.000 0.830 110 D CB -0.618 40.215 40.800 0.055 0.000 0.959 110 D HN 0.315 nan 8.370 nan 0.000 0.452 111 A N 0.704 123.671 122.820 0.245 0.000 1.883 111 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 111 A C 2.201 180.002 177.584 0.362 0.000 1.186 111 A CA 1.265 53.484 52.037 0.302 0.000 0.624 111 A CB -0.830 18.380 19.000 0.350 0.000 0.822 111 A HN 0.250 nan 8.150 nan 0.000 0.444 112 L N -1.730 119.779 121.223 0.476 0.000 2.056 112 L HA -0.034 4.306 4.340 -0.001 0.000 0.207 112 L C 2.127 179.131 176.870 0.224 0.000 1.078 112 L CA 1.830 56.867 54.840 0.327 0.000 0.749 112 L CB -0.765 41.448 42.059 0.256 0.000 0.901 112 L HN 0.324 nan 8.230 nan 0.000 0.433 113 F N 0.031 119.994 119.950 0.022 0.000 2.269 113 F HA -0.162 4.364 4.527 -0.001 0.000 0.301 113 F C 2.314 178.128 175.800 0.024 0.000 1.082 113 F CA 1.505 59.508 58.000 0.006 0.000 1.360 113 F CB -0.803 38.192 39.000 -0.009 0.000 1.041 113 F HN 0.287 nan 8.300 nan 0.000 0.512 114 D N -0.070 120.464 120.400 0.223 0.000 2.264 114 D HA -0.121 4.518 4.640 -0.001 0.000 0.208 114 D C 2.057 178.411 176.300 0.090 0.000 0.966 114 D CA 1.064 55.146 54.000 0.138 0.000 0.864 114 D CB -0.065 40.811 40.800 0.125 0.000 0.933 114 D HN 0.294 nan 8.370 nan 0.000 0.499 115 I N -0.907 119.710 120.570 0.077 0.000 2.494 115 I HA -0.093 4.076 4.170 -0.001 0.000 0.250 115 I C 2.034 178.156 176.117 0.009 0.000 1.112 115 I CA 0.240 61.559 61.300 0.031 0.000 1.438 115 I CB 0.250 38.248 38.000 -0.003 0.000 1.111 115 I HN -0.075 nan 8.210 nan 0.000 0.431 116 V N -0.246 119.656 119.914 -0.020 0.000 2.649 116 V HA -0.117 4.003 4.120 -0.001 0.000 0.248 116 V C 0.703 176.770 176.094 -0.044 0.000 1.054 116 V CA 0.901 63.172 62.300 -0.049 0.000 1.073 116 V CB -0.519 31.221 31.823 -0.138 0.000 0.699 116 V HN 0.344 nan 8.190 nan 0.000 0.463 117 D N 0.868 121.247 120.400 -0.036 0.000 2.338 117 D HA 0.018 4.658 4.640 -0.001 0.000 0.255 117 D C 1.354 177.667 176.300 0.021 0.000 1.237 117 D CA 0.168 54.166 54.000 -0.002 0.000 0.883 117 D CB 0.876 41.704 40.800 0.046 0.000 1.087 117 D HN 0.178 nan 8.370 nan 0.000 0.485 118 K N 3.176 123.586 120.400 0.018 0.000 2.113 118 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 118 K C 0.358 176.973 176.600 0.026 0.000 1.047 118 K CA 1.343 57.643 56.287 0.021 0.000 0.928 118 K CB 0.207 32.718 32.500 0.019 0.000 0.716 118 K HN 0.479 nan 8.250 nan 0.000 0.446 119 D N 0.597 121.014 120.400 0.029 0.000 2.347 119 D HA -0.062 4.578 4.640 -0.001 0.000 0.213 119 D C -0.182 176.140 176.300 0.037 0.000 0.985 119 D CA 0.371 54.389 54.000 0.030 0.000 0.879 119 D CB 0.234 41.051 40.800 0.029 0.000 0.919 119 D HN 0.269 nan 8.370 nan 0.000 0.526 120 Q N 0.104 119.932 119.800 0.047 0.000 2.460 120 Q HA -0.170 4.169 4.340 -0.001 0.000 0.311 120 Q C -0.035 176.001 176.000 0.060 0.000 1.396 120 Q CA 0.186 56.024 55.803 0.059 0.000 0.838 120 Q CB -1.462 27.305 28.738 0.049 0.000 1.140 120 Q HN 0.230 nan 8.270 nan 0.000 0.415 121 N N -1.101 117.640 118.700 0.069 0.000 2.159 121 N HA 0.161 4.900 4.740 -0.001 0.000 0.217 121 N C 0.894 176.450 175.510 0.076 0.000 1.223 121 N CA 1.051 54.137 53.050 0.060 0.000 0.896 121 N CB 1.419 39.933 38.487 0.044 0.000 1.064 121 N HN 0.577 nan 8.380 nan 0.000 0.518 122 G N 0.626 109.509 108.800 0.138 0.000 2.132 122 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.234 122 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.234 122 G C -0.098 174.957 174.900 0.259 0.000 0.989 122 G CA 0.220 45.424 45.100 0.173 0.000 0.676 122 G HN 0.583 nan 8.290 nan 0.000 0.522 123 A N -0.261 122.703 122.820 0.240 0.000 2.455 123 A HA 0.878 5.198 4.320 -0.001 0.000 0.300 123 A C -0.245 177.390 177.584 0.084 0.000 1.040 123 A CA -0.265 51.874 52.037 0.171 0.000 0.697 123 A CB 1.337 20.372 19.000 0.059 0.000 1.265 123 A HN 1.653 nan 8.150 nan 0.000 0.407 124 I N -0.412 120.160 120.570 0.004 0.000 2.785 124 I HA 0.842 5.011 4.170 -0.001 0.000 0.302 124 I C 0.257 176.435 176.117 0.102 0.000 1.069 124 I CA -0.677 60.601 61.300 -0.036 0.000 1.045 124 I CB 2.287 40.154 38.000 -0.221 0.000 1.236 124 I HN 0.633 nan 8.210 nan 0.000 0.429 125 T N 1.008 115.644 114.554 0.137 0.000 2.847 125 T HA 0.244 4.594 4.350 -0.001 0.000 0.279 125 T C 0.887 175.738 174.700 0.251 0.000 0.984 125 T CA -0.652 61.573 62.100 0.209 0.000 0.988 125 T CB 1.565 70.493 68.868 0.100 0.000 1.040 125 T HN 0.709 nan 8.240 nan 0.000 0.528 126 L N 0.593 121.842 121.223 0.043 0.000 2.042 126 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 126 L C 1.985 178.784 176.870 -0.118 0.000 1.076 126 L CA 1.977 56.550 54.840 -0.445 0.000 0.749 126 L CB -1.176 40.511 42.059 -0.621 0.000 0.893 126 L HN 0.727 nan 8.230 nan 0.000 0.432 127 D N -0.432 119.941 120.400 -0.046 0.000 2.144 127 D HA -0.175 4.464 4.640 -0.001 0.000 0.199 127 D C 2.058 178.372 176.300 0.024 0.000 0.984 127 D CA 1.378 55.365 54.000 -0.020 0.000 0.834 127 D CB 0.085 40.876 40.800 -0.014 0.000 0.955 127 D HN 0.576 nan 8.370 nan 0.000 0.465 128 E N -0.087 120.155 120.200 0.069 0.000 2.107 128 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 128 E C 2.010 178.711 176.600 0.169 0.000 0.982 128 E CA 0.291 56.742 56.400 0.085 0.000 0.809 128 E CB -0.141 29.595 29.700 0.059 0.000 0.756 128 E HN 0.445 nan 8.360 nan 0.000 0.459 129 W N 2.285 123.578 121.300 -0.012 0.000 2.358 129 W HA -0.208 4.452 4.660 -0.001 0.000 0.303 129 W C 1.595 178.131 176.519 0.029 0.000 1.208 129 W CA 1.084 58.450 57.345 0.034 0.000 1.274 129 W CB 0.109 29.626 29.460 0.095 0.000 1.138 129 W HN -0.035 nan 8.180 nan 0.000 0.515 130 K N 0.216 120.583 120.400 -0.056 0.000 2.057 130 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 130 K C 2.327 178.828 176.600 -0.166 0.000 1.049 130 K CA 1.538 57.710 56.287 -0.193 0.000 0.931 130 K CB -0.588 31.842 32.500 -0.116 0.000 0.714 130 K HN 0.105 nan 8.250 nan 0.000 0.440 131 A N 0.989 123.768 122.820 -0.067 0.000 1.883 131 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 131 A C 2.121 179.673 177.584 -0.054 0.000 1.186 131 A CA 1.585 53.597 52.037 -0.041 0.000 0.624 131 A CB -0.797 18.208 19.000 0.009 0.000 0.822 131 A HN 0.445 nan 8.150 nan 0.000 0.444 132 Y N 1.777 122.005 120.300 -0.120 0.000 2.109 132 Y HA -0.198 4.352 4.550 -0.001 0.000 0.285 132 Y C 2.916 178.701 175.900 -0.193 0.000 1.131 132 Y CA 2.598 60.627 58.100 -0.118 0.000 1.121 132 Y CB -1.016 37.399 38.460 -0.074 0.000 0.987 132 Y HN 0.439 nan 8.280 nan 0.000 0.495 133 T N -1.325 112.794 114.554 -0.725 0.000 2.684 133 T HA -0.242 4.107 4.350 -0.001 0.000 0.267 133 T C 1.829 176.244 174.700 -0.475 0.000 1.036 133 T CA 2.008 63.644 62.100 -0.774 0.000 1.148 133 T CB -0.536 67.819 68.868 -0.856 0.000 0.863 133 T HN 0.336 nan 8.240 nan 0.000 0.436 134 K N 1.374 121.571 120.400 -0.338 0.000 2.211 134 K HA 0.194 4.514 4.320 -0.001 0.000 0.203 134 K C 2.757 179.263 176.600 -0.156 0.000 1.050 134 K CA 0.975 57.143 56.287 -0.198 0.000 0.945 134 K CB -0.379 32.033 32.500 -0.146 0.000 0.732 134 K HN 0.489 nan 8.250 nan 0.000 0.451 135 A N 1.394 124.098 122.820 -0.194 0.000 1.873 135 A HA -0.051 4.268 4.320 -0.001 0.000 0.215 135 A C 2.342 179.859 177.584 -0.111 0.000 1.186 135 A CA 1.666 53.629 52.037 -0.123 0.000 0.616 135 A CB -0.582 18.361 19.000 -0.096 0.000 0.823 135 A HN 0.301 nan 8.150 nan 0.000 0.442 136 A N -2.076 120.603 122.820 -0.236 0.000 2.014 136 A HA 0.336 4.655 4.320 -0.001 0.000 0.218 136 A C 2.110 179.780 177.584 0.144 0.000 1.163 136 A CA 1.702 53.691 52.037 -0.080 0.000 0.652 136 A CB -0.863 17.981 19.000 -0.260 0.000 0.808 136 A HN 1.915 nan 8.150 nan 0.000 0.449 137 G N -1.126 107.694 108.800 0.034 0.000 2.195 137 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.246 137 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.246 137 G C 0.920 175.820 174.900 0.001 0.000 0.984 137 G CA 0.466 45.658 45.100 0.154 0.000 0.633 137 G HN 0.765 nan 8.290 nan 0.000 0.525 138 I N 0.476 120.916 120.570 -0.216 0.000 2.454 138 I HA 0.210 4.380 4.170 -0.001 0.000 0.254 138 I C 0.744 176.730 176.117 -0.219 0.000 1.156 138 I CA 1.242 62.249 61.300 -0.488 0.000 1.433 138 I CB -0.051 37.791 38.000 -0.263 0.000 1.082 138 I HN 0.303 nan 8.210 nan 0.000 0.432 139 I N -0.167 120.311 120.570 -0.153 0.000 2.647 139 I HA 0.174 4.343 4.170 -0.001 0.000 0.295 139 I C 0.126 176.185 176.117 -0.097 0.000 1.078 139 I CA -0.723 60.520 61.300 -0.094 0.000 1.048 139 I CB 2.024 39.952 38.000 -0.120 0.000 1.239 139 I HN -0.034 nan 8.210 nan 0.000 0.421 140 Q N 1.933 121.701 119.800 -0.054 0.000 2.442 140 Q HA 0.153 4.493 4.340 -0.001 0.000 0.228 140 Q C 0.528 176.499 176.000 -0.048 0.000 0.902 140 Q CA 0.486 56.264 55.803 -0.042 0.000 0.933 140 Q CB 0.791 29.523 28.738 -0.010 0.000 1.071 140 Q HN 0.766 nan 8.270 nan 0.000 0.562 141 S N -0.786 114.889 115.700 -0.043 0.000 2.549 141 S HA 0.409 4.879 4.470 -0.001 0.000 0.297 141 S C 0.829 175.397 174.600 -0.053 0.000 1.115 141 S CA -0.509 57.666 58.200 -0.041 0.000 1.059 141 S CB 2.021 65.207 63.200 -0.023 0.000 1.046 141 S HN -0.038 nan 8.310 nan 0.000 0.506 142 S N 1.072 116.739 115.700 -0.055 0.000 2.419 142 S HA -0.139 4.330 4.470 -0.001 0.000 0.235 142 S C 1.637 176.206 174.600 -0.051 0.000 1.019 142 S CA 1.496 59.658 58.200 -0.064 0.000 0.982 142 S CB -0.460 62.705 63.200 -0.059 0.000 0.789 142 S HN 0.892 nan 8.310 nan 0.000 0.490 143 E N 0.869 121.048 120.200 -0.034 0.000 2.077 143 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 143 E C 1.239 177.833 176.600 -0.009 0.000 0.989 143 E CA 1.215 57.602 56.400 -0.021 0.000 0.800 143 E CB 0.043 29.734 29.700 -0.014 0.000 0.746 143 E HN 0.357 nan 8.360 nan 0.000 0.452 144 D N -0.418 119.979 120.400 -0.005 0.000 2.224 144 D HA -0.092 4.548 4.640 -0.001 0.000 0.205 144 D C 1.882 178.208 176.300 0.044 0.000 0.965 144 D CA 0.573 54.584 54.000 0.019 0.000 0.852 144 D CB -0.130 40.684 40.800 0.023 0.000 0.947 144 D HN 0.304 nan 8.370 nan 0.000 0.494 145 C N 0.814 120.124 119.300 0.017 0.000 2.457 145 C HA -0.033 4.427 4.460 -0.001 0.000 0.278 145 C C 2.581 177.630 174.990 0.098 0.000 1.309 145 C CA 0.213 59.284 59.018 0.089 0.000 1.735 145 C CB -0.655 27.056 27.740 -0.047 0.000 1.992 145 C HN 0.383 nan 8.230 nan 0.000 0.493 146 E N 0.773 120.963 120.200 -0.017 0.000 2.077 146 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 146 E C 2.213 178.840 176.600 0.045 0.000 0.989 146 E CA 0.830 57.199 56.400 -0.052 0.000 0.800 146 E CB -0.164 29.505 29.700 -0.053 0.000 0.746 146 E HN 0.522 nan 8.360 nan 0.000 0.452 147 E N 0.266 120.492 120.200 0.044 0.000 2.097 147 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 147 E C 2.201 178.830 176.600 0.049 0.000 1.000 147 E CA 1.493 57.916 56.400 0.040 0.000 0.804 147 E CB -0.375 29.341 29.700 0.026 0.000 0.740 147 E HN 0.285 nan 8.360 nan 0.000 0.454 148 T N 0.702 115.313 114.554 0.095 0.000 2.665 148 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 148 T C 1.821 176.560 174.700 0.065 0.000 1.035 148 T CA 1.389 63.512 62.100 0.039 0.000 1.151 148 T CB -0.539 68.426 68.868 0.162 0.000 0.862 148 T HN 0.201 nan 8.240 nan 0.000 0.438 149 F N 0.850 120.708 119.950 -0.152 0.000 2.186 149 F HA -0.017 4.510 4.527 -0.001 0.000 0.299 149 F C 2.904 178.638 175.800 -0.110 0.000 1.090 149 F CA 0.562 58.472 58.000 -0.150 0.000 1.307 149 F CB -0.142 38.799 39.000 -0.098 0.000 1.019 149 F HN -0.045 nan 8.300 nan 0.000 0.489 150 R N 0.592 121.163 120.500 0.117 0.000 2.091 150 R HA -0.160 4.180 4.340 -0.001 0.000 0.238 150 R C 2.006 178.299 176.300 -0.011 0.000 1.136 150 R CA 1.692 57.816 56.100 0.040 0.000 0.959 150 R CB -0.510 29.808 30.300 0.031 0.000 0.856 150 R HN 0.174 nan 8.270 nan 0.000 0.437 151 V N -0.309 119.584 119.914 -0.034 0.000 2.453 151 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 151 V C 2.285 178.312 176.094 -0.112 0.000 1.048 151 V CA 1.361 63.619 62.300 -0.070 0.000 1.049 151 V CB -0.321 31.447 31.823 -0.091 0.000 0.672 151 V HN 0.459 nan 8.190 nan 0.000 0.457 152 C N -0.494 118.707 119.300 -0.165 0.000 2.500 152 C HA 0.084 4.544 4.460 -0.001 0.000 0.273 152 C C 1.300 176.180 174.990 -0.183 0.000 1.428 152 C CA -0.105 58.779 59.018 -0.224 0.000 1.766 152 C CB -1.099 26.418 27.740 -0.371 0.000 1.817 152 C HN 0.793 nan 8.230 nan 0.000 0.543 153 D N 0.147 120.469 120.400 -0.130 0.000 2.760 153 D HA -0.160 4.479 4.640 -0.001 0.000 0.244 153 D C -1.015 175.219 176.300 -0.111 0.000 1.096 153 D CA 0.460 54.404 54.000 -0.092 0.000 0.716 153 D CB -0.991 39.761 40.800 -0.081 0.000 1.075 153 D HN 0.350 nan 8.370 nan 0.000 0.434 154 I N 1.498 121.996 120.570 -0.120 0.000 2.569 154 I HA 0.265 4.434 4.170 -0.001 0.000 0.290 154 I C 0.258 176.406 176.117 0.052 0.000 1.088 154 I CA -0.654 60.573 61.300 -0.120 0.000 1.047 154 I CB 1.901 39.676 38.000 -0.376 0.000 1.237 154 I HN -0.071 nan 8.210 nan 0.000 0.421 155 D N 3.262 123.708 120.400 0.077 0.000 2.354 155 D HA 0.205 4.844 4.640 -0.001 0.000 0.247 155 D C 1.037 177.458 176.300 0.200 0.000 1.138 155 D CA -0.078 53.994 54.000 0.120 0.000 0.958 155 D CB 1.207 42.042 40.800 0.058 0.000 1.144 155 D HN 0.402 nan 8.370 nan 0.000 0.458 156 E N 0.299 120.573 120.200 0.124 0.000 2.253 156 E HA -0.171 4.179 4.350 -0.001 0.000 0.202 156 E C 1.507 178.150 176.600 0.071 0.000 1.014 156 E CA 1.044 57.474 56.400 0.051 0.000 0.823 156 E CB -0.327 29.364 29.700 -0.014 0.000 0.736 156 E HN 0.263 nan 8.360 nan 0.000 0.478 157 S N -0.465 115.285 115.700 0.083 0.000 2.492 157 S HA 0.191 4.660 4.470 -0.001 0.000 0.218 157 S C 1.069 175.722 174.600 0.088 0.000 1.016 157 S CA 0.270 58.511 58.200 0.068 0.000 0.916 157 S CB 0.451 63.673 63.200 0.038 0.000 0.791 157 S HN 0.387 nan 8.310 nan 0.000 0.513 158 G N 0.797 109.660 108.800 0.105 0.000 2.516 158 G HA2 0.479 4.438 3.960 -0.001 0.000 0.276 158 G HA3 0.479 4.438 3.960 -0.001 0.000 0.276 158 G C -0.553 174.403 174.900 0.092 0.000 1.390 158 G CA -0.376 44.762 45.100 0.064 0.000 1.050 158 G HN 0.300 nan 8.290 nan 0.000 0.519 159 Q N -1.256 118.536 119.800 -0.013 0.000 2.394 159 Q HA 0.415 4.754 4.340 -0.001 0.000 0.273 159 Q C -1.020 174.826 176.000 -0.257 0.000 1.089 159 Q CA -0.753 55.021 55.803 -0.049 0.000 0.812 159 Q CB 2.968 31.705 28.738 -0.001 0.000 1.353 159 Q HN 0.329 nan 8.270 nan 0.000 0.438 160 L N 2.666 123.659 121.223 -0.384 0.000 2.281 160 L HA 0.224 4.563 4.340 -0.001 0.000 0.285 160 L C -0.547 176.261 176.870 -0.104 0.000 1.074 160 L CA -0.272 54.275 54.840 -0.490 0.000 0.817 160 L CB 0.623 42.242 42.059 -0.734 0.000 1.168 160 L HN 0.720 nan 8.230 nan 0.000 0.434 161 D N 3.137 123.452 120.400 -0.141 0.000 2.210 161 D HA 0.150 4.789 4.640 -0.001 0.000 0.249 161 D C 0.957 177.123 176.300 -0.224 0.000 1.062 161 D CA -0.687 53.262 54.000 -0.085 0.000 0.891 161 D CB 1.807 42.537 40.800 -0.116 0.000 1.186 161 D HN 0.271 nan 8.370 nan 0.000 0.432 162 V N 2.560 122.218 119.914 -0.427 0.000 2.392 162 V HA -0.223 3.896 4.120 -0.001 0.000 0.249 162 V C 1.638 177.484 176.094 -0.412 0.000 1.059 162 V CA 1.930 63.758 62.300 -0.787 0.000 1.051 162 V CB -0.682 30.668 31.823 -0.789 0.000 0.658 162 V HN 0.653 nan 8.190 nan 0.000 0.455 163 D N 0.021 120.269 120.400 -0.254 0.000 2.117 163 D HA -0.194 4.446 4.640 -0.001 0.000 0.197 163 D C 2.216 178.423 176.300 -0.155 0.000 0.987 163 D CA 1.739 55.644 54.000 -0.158 0.000 0.829 163 D CB -0.080 40.656 40.800 -0.107 0.000 0.961 163 D HN 0.548 nan 8.370 nan 0.000 0.460 164 E N 0.663 120.751 120.200 -0.186 0.000 2.047 164 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 164 E C 1.961 178.415 176.600 -0.243 0.000 0.987 164 E CA 0.758 57.045 56.400 -0.189 0.000 0.799 164 E CB -0.302 29.274 29.700 -0.208 0.000 0.752 164 E HN 0.036 nan 8.360 nan 0.000 0.449 165 M N 0.060 119.463 119.600 -0.329 0.000 2.159 165 M HA -0.095 4.384 4.480 -0.001 0.000 0.263 165 M C 1.982 178.034 176.300 -0.414 0.000 1.063 165 M CA 1.859 56.891 55.300 -0.446 0.000 1.110 165 M CB -0.741 31.569 32.600 -0.483 0.000 1.374 165 M HN 0.118 nan 8.290 nan 0.000 0.411 166 T N 0.367 114.765 114.554 -0.260 0.000 2.652 166 T HA -0.213 4.136 4.350 -0.001 0.000 0.267 166 T C 1.859 176.558 174.700 -0.003 0.000 1.039 166 T CA 1.883 63.937 62.100 -0.077 0.000 1.153 166 T CB -0.426 68.427 68.868 -0.025 0.000 0.863 166 T HN 0.478 nan 8.240 nan 0.000 0.428 167 R N 0.710 121.193 120.500 -0.028 0.000 2.096 167 R HA -0.184 4.155 4.340 -0.001 0.000 0.240 167 R C 2.399 178.698 176.300 -0.002 0.000 1.139 167 R CA 1.559 57.668 56.100 0.015 0.000 0.952 167 R CB -0.236 30.059 30.300 -0.008 0.000 0.854 167 R HN 0.332 nan 8.270 nan 0.000 0.436 168 Q N 0.011 119.760 119.800 -0.085 0.000 2.061 168 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 168 Q C 2.046 178.076 176.000 0.049 0.000 0.984 168 Q CA 1.896 57.648 55.803 -0.086 0.000 0.846 168 Q CB -0.610 27.983 28.738 -0.241 0.000 0.902 168 Q HN 0.709 nan 8.270 nan 0.000 0.421 169 H N 0.033 119.120 119.070 0.028 0.000 2.421 169 H HA -0.019 4.536 4.556 -0.001 0.000 0.298 169 H C 2.244 177.605 175.328 0.055 0.000 1.087 169 H CA 0.518 56.643 56.048 0.128 0.000 1.330 169 H CB 0.135 30.058 29.762 0.269 0.000 1.388 169 H HN 0.109 nan 8.280 nan 0.000 0.526 170 L N -0.420 120.897 121.223 0.156 0.000 2.042 170 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 170 L C 2.774 179.725 176.870 0.135 0.000 1.076 170 L CA 1.271 56.174 54.840 0.105 0.000 0.749 170 L CB -0.498 41.609 42.059 0.080 0.000 0.893 170 L HN 0.371 nan 8.230 nan 0.000 0.432 171 G N -1.169 107.700 108.800 0.116 0.000 2.453 171 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.215 171 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.215 171 G C 1.408 176.398 174.900 0.150 0.000 1.147 171 G CA 0.040 45.211 45.100 0.118 0.000 0.802 171 G HN 0.202 nan 8.290 nan 0.000 0.535 172 F N 0.213 120.134 119.950 -0.048 0.000 2.098 172 F HA 0.113 4.639 4.527 -0.001 0.000 0.294 172 F C 2.217 177.922 175.800 -0.159 0.000 1.107 172 F CA 1.170 59.047 58.000 -0.205 0.000 1.234 172 F CB -0.157 38.590 39.000 -0.423 0.000 1.002 172 F HN 0.214 nan 8.300 nan 0.000 0.472 173 W N -1.873 119.542 121.300 0.192 0.000 2.576 173 W HA -0.023 4.636 4.660 -0.001 0.000 0.270 173 W C 1.918 178.825 176.519 0.647 0.000 1.255 173 W CA 0.687 58.146 57.345 0.191 0.000 1.314 173 W CB -0.385 29.169 29.460 0.158 0.000 1.101 173 W HN 0.067 nan 8.180 nan 0.000 0.595 174 Y N -1.130 119.591 120.300 0.702 0.000 2.506 174 Y HA -0.021 4.528 4.550 -0.001 0.000 0.287 174 Y C 2.561 178.637 175.900 0.294 0.000 1.147 174 Y CA 1.036 59.488 58.100 0.586 0.000 1.241 174 Y CB -0.317 38.389 38.460 0.411 0.000 1.279 174 Y HN -0.185 nan 8.280 nan 0.000 0.527 175 T N -3.241 111.507 114.554 0.324 0.000 3.023 175 T HA 0.135 4.485 4.350 -0.001 0.000 0.253 175 T C 0.657 175.399 174.700 0.071 0.000 1.038 175 T CA -0.087 62.075 62.100 0.103 0.000 0.962 175 T CB 0.208 69.102 68.868 0.044 0.000 1.018 175 T HN 0.147 nan 8.240 nan 0.000 0.521 176 M N 1.775 121.456 119.600 0.135 0.000 2.503 176 M HA -0.119 4.360 4.480 -0.001 0.000 0.208 176 M C -0.458 175.872 176.300 0.050 0.000 0.434 176 M CA 0.142 55.493 55.300 0.087 0.000 0.551 176 M CB -2.869 29.792 32.600 0.102 0.000 2.025 176 M HN 0.528 nan 8.290 nan 0.000 0.827 177 D N 1.469 121.903 120.400 0.057 0.000 2.412 177 D HA 0.232 4.871 4.640 -0.001 0.000 0.257 177 D C -1.293 175.036 176.300 0.048 0.000 1.217 177 D CA -1.310 52.716 54.000 0.044 0.000 0.897 177 D CB 0.944 41.771 40.800 0.046 0.000 1.132 177 D HN 0.121 nan 8.370 nan 0.000 0.493 178 P HA -0.154 nan 4.420 nan 0.000 0.217 178 P C 0.769 178.091 177.300 0.037 0.000 1.148 178 P CA 1.538 64.658 63.100 0.034 0.000 0.828 178 P CB 0.145 31.859 31.700 0.023 0.000 0.783 179 A N -1.774 121.064 122.820 0.031 0.000 2.168 179 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 179 A C 1.799 179.400 177.584 0.028 0.000 1.152 179 A CA 1.037 53.088 52.037 0.022 0.000 0.716 179 A CB -1.325 17.683 19.000 0.012 0.000 0.794 179 A HN 0.262 nan 8.150 nan 0.000 0.465 180 C N 0.676 120.013 119.300 0.061 0.000 2.906 180 C HA 0.200 4.659 4.460 -0.001 0.000 0.274 180 C C 0.391 175.476 174.990 0.159 0.000 1.257 180 C CA -0.980 58.092 59.018 0.090 0.000 1.695 180 C CB -1.090 26.739 27.740 0.149 0.000 1.958 180 C HN 0.426 nan 8.230 nan 0.000 0.619 181 E N 1.939 122.218 120.200 0.130 0.000 2.452 181 E HA 0.007 4.356 4.350 -0.001 0.000 0.261 181 E C 0.336 177.000 176.600 0.107 0.000 0.987 181 E CA 0.624 57.115 56.400 0.152 0.000 0.926 181 E CB 0.166 29.917 29.700 0.085 0.000 0.934 181 E HN 0.440 nan 8.360 nan 0.000 0.452 182 K N 0.901 121.389 120.400 0.147 0.000 3.339 182 K HA -0.215 4.105 4.320 -0.001 0.000 0.299 182 K C 1.130 177.704 176.600 -0.043 0.000 1.270 182 K CA 0.262 56.587 56.287 0.064 0.000 0.875 182 K CB -1.372 31.150 32.500 0.037 0.000 1.298 182 K HN 0.479 nan 8.250 nan 0.000 0.485 183 L N 0.023 121.127 121.223 -0.198 0.000 2.129 183 L HA -0.187 4.153 4.340 -0.001 0.000 0.212 183 L C 0.804 177.423 176.870 -0.419 0.000 1.087 183 L CA 1.883 56.465 54.840 -0.432 0.000 0.757 183 L CB -0.045 41.497 42.059 -0.862 0.000 0.896 183 L HN 0.315 nan 8.230 nan 0.000 0.434 184 Y N -0.663 119.445 120.300 -0.320 0.000 2.736 184 Y HA 0.373 4.923 4.550 -0.001 0.000 0.293 184 Y C 1.250 177.124 175.900 -0.043 0.000 1.062 184 Y CA -0.001 58.039 58.100 -0.099 0.000 1.247 184 Y CB -0.120 38.279 38.460 -0.101 0.000 1.200 184 Y HN 0.241 nan 8.280 nan 0.000 0.552 185 G N 1.100 109.940 108.800 0.067 0.000 2.634 185 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.309 185 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.309 185 G C 1.360 176.292 174.900 0.053 0.000 1.265 185 G CA 0.226 45.357 45.100 0.051 0.000 0.998 185 G HN 0.682 nan 8.290 nan 0.000 0.551 186 G N -0.054 108.766 108.800 0.033 0.000 3.088 186 G HA2 0.538 4.497 3.960 -0.001 0.000 0.217 186 G HA3 0.538 4.497 3.960 -0.001 0.000 0.217 186 G C 1.611 176.506 174.900 -0.007 0.000 1.159 186 G CA 1.698 46.806 45.100 0.013 0.000 0.760 186 G HN 1.619 nan 8.290 nan 0.000 0.550 187 A N -0.157 122.671 122.820 0.014 0.000 1.969 187 A HA 0.371 4.690 4.320 -0.001 0.000 0.218 187 A C 0.768 178.268 177.584 -0.141 0.000 1.169 187 A CA 0.871 52.903 52.037 -0.008 0.000 0.635 187 A CB 0.156 19.177 19.000 0.034 0.000 0.810 187 A HN 0.252 nan 8.150 nan 0.000 0.445 188 V N 0.963 120.799 119.914 -0.130 0.000 2.483 188 V HA 0.335 4.454 4.120 -0.001 0.000 0.297 188 V C -2.469 173.528 176.094 -0.162 0.000 1.027 188 V CA -1.712 60.414 62.300 -0.289 0.000 0.855 188 V CB 1.455 33.224 31.823 -0.091 0.000 0.995 188 V HN 0.160 nan 8.190 nan 0.000 0.424 189 P HA 0.000 nan 4.420 nan 0.000 0.216 189 P CA 0.000 63.000 63.100 -0.167 0.000 0.800 189 P CB 0.000 31.600 31.700 -0.167 0.000 0.726