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 1u81_1_A DATA FIRST_RESID 18 DATA SEQUENCE MRILMVGLDA AGKTTILYKL KLGEIVTTIP TIGFNVETVE YKNISFTVWD DATA SEQUENCE VGGQDKIRPL WRHYFQNTQG LIFVVDSNDR ERVNEAREEL MRMLAEDELR DATA SEQUENCE DAVLLVFANK QDLPNAMNAA EITDKLGLHS LRHRNWYIQA TCATSGDGLY DATA SEQUENCE EGLDWLSNQL RNQK 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 18 M HA 0.000 nan 4.480 nan 0.000 0.227 18 M C 0.000 176.264 176.300 -0.059 0.000 1.140 18 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 18 M CB 0.000 32.572 32.600 -0.046 0.000 1.302 19 R N 0.705 121.203 120.500 -0.004 0.000 2.393 19 R HA 0.623 nan 4.340 nan 0.000 0.315 19 R C -1.920 174.447 176.300 0.112 0.000 0.952 19 R CA -0.778 55.342 56.100 0.034 0.000 0.842 19 R CB 1.785 32.086 30.300 0.002 0.000 1.163 19 R HN 0.329 8.604 8.270 0.008 0.000 0.450 20 I N 6.822 127.537 120.570 0.242 0.000 2.468 20 I HA 0.164 nan 4.170 nan 0.000 0.285 20 I C -1.125 175.070 176.117 0.130 0.000 1.039 20 I CA -1.288 60.146 61.300 0.222 0.000 1.074 20 I CB 2.628 40.823 38.000 0.325 0.000 1.228 20 I HN 0.109 8.544 8.210 0.374 0.000 0.436 21 L N 7.355 128.620 121.223 0.070 0.000 2.404 21 L HA 0.018 nan 4.340 nan 0.000 0.277 21 L C -0.462 176.446 176.870 0.062 0.000 1.184 21 L CA -0.930 53.940 54.840 0.050 0.000 1.013 21 L CB -0.787 41.414 42.059 0.238 0.000 1.318 21 L HN 0.320 8.612 8.230 0.104 0.000 0.435 22 M N 6.183 125.703 119.600 -0.133 0.000 2.922 22 M HA -0.092 nan 4.480 nan 0.000 0.294 22 M C -1.118 175.270 176.300 0.146 0.000 1.556 22 M CA 0.119 55.340 55.300 -0.131 0.000 1.568 22 M CB -0.975 31.369 32.600 -0.426 0.000 1.462 22 M HN -0.476 7.643 8.290 -0.285 0.000 0.489 23 V N 0.070 120.147 119.914 0.272 0.000 2.686 23 V HA 0.522 nan 4.120 nan 0.000 0.295 23 V C -1.608 174.689 176.094 0.338 0.000 1.057 23 V CA -2.878 59.632 62.300 0.350 0.000 1.012 23 V CB 0.852 32.825 31.823 0.251 0.000 1.006 23 V HN 0.153 8.474 8.190 0.217 0.000 0.477 24 G N 0.386 109.346 108.800 0.265 0.000 2.519 24 G HA2 0.478 nan 3.960 nan 0.000 0.292 24 G HA3 0.478 nan 3.960 nan 0.000 0.292 24 G C -1.404 173.590 174.900 0.157 0.000 1.507 24 G CA 0.326 45.556 45.100 0.216 0.000 0.806 24 G HN -0.374 8.044 8.290 0.214 0.000 0.523 25 L N -0.174 121.122 121.223 0.121 0.000 2.603 25 L HA 0.122 nan 4.340 nan 0.000 0.173 25 L C -0.587 176.334 176.870 0.085 0.000 1.087 25 L CA 0.304 55.202 54.840 0.098 0.000 1.011 25 L CB 0.655 42.758 42.059 0.073 0.000 1.695 25 L HN 0.463 8.753 8.230 0.100 0.000 0.494 26 D N -2.764 117.678 120.400 0.070 0.000 2.295 26 D HA -0.020 nan 4.640 nan 0.000 0.248 26 D C -0.026 176.301 176.300 0.046 0.000 1.154 26 D CA 0.146 54.183 54.000 0.063 0.000 0.857 26 D CB -0.013 40.822 40.800 0.059 0.000 1.117 26 D HN 0.195 8.605 8.370 0.066 0.000 0.468 27 A N 2.546 125.393 122.820 0.044 0.000 2.905 27 A HA -0.399 nan 4.320 nan 0.000 0.260 27 A C -0.049 177.551 177.584 0.026 0.000 1.398 27 A CA 0.771 52.826 52.037 0.030 0.000 0.840 27 A CB -1.901 17.112 19.000 0.021 0.000 1.059 27 A HN 0.704 8.885 8.150 0.051 0.000 0.647 28 A N -2.342 120.499 122.820 0.035 0.000 1.872 28 A HA -0.131 nan 4.320 nan 0.000 0.214 28 A C 0.241 177.841 177.584 0.028 0.000 1.187 28 A CA 2.382 54.434 52.037 0.025 0.000 0.614 28 A CB 0.249 19.267 19.000 0.030 0.000 0.826 28 A HN -0.010 8.139 8.150 0.047 0.030 0.442 29 G N -5.767 103.059 108.800 0.044 0.000 3.732 29 G HA2 -0.195 nan 3.960 nan 0.000 0.220 29 G HA3 -0.195 nan 3.960 nan 0.000 0.220 29 G C 0.590 175.535 174.900 0.074 0.000 0.903 29 G CA -0.130 45.000 45.100 0.050 0.000 0.896 29 G HN 0.008 8.328 8.290 0.051 0.000 0.685 30 K N 1.294 121.740 120.400 0.077 0.000 2.032 30 K HA -0.390 nan 4.320 nan 0.000 0.209 30 K C 1.067 177.723 176.600 0.093 0.000 1.048 30 K CA 3.825 60.162 56.287 0.083 0.000 0.927 30 K CB -0.543 32.008 32.500 0.084 0.000 0.712 30 K HN 0.197 8.490 8.250 0.071 0.000 0.441 31 T N 0.380 114.984 114.554 0.083 0.000 2.867 31 T HA -0.073 nan 4.350 nan 0.000 0.268 31 T C 2.366 177.142 174.700 0.127 0.000 1.057 31 T CA 3.839 65.995 62.100 0.092 0.000 1.136 31 T CB -0.697 68.205 68.868 0.057 0.000 0.874 31 T HN 0.169 8.450 8.240 0.069 0.000 0.466 32 T N 5.416 120.034 114.554 0.106 0.000 2.668 32 T HA -0.260 nan 4.350 nan 0.000 0.262 32 T C 1.884 176.700 174.700 0.193 0.000 1.045 32 T CA 4.442 66.625 62.100 0.138 0.000 1.152 32 T CB -0.630 68.285 68.868 0.078 0.000 0.864 32 T HN -0.742 7.528 8.240 0.079 0.017 0.419 33 I N 1.177 121.838 120.570 0.152 0.000 2.143 33 I HA -0.620 nan 4.170 nan 0.000 0.245 33 I C 1.550 177.783 176.117 0.193 0.000 1.068 33 I CA 4.258 65.658 61.300 0.167 0.000 1.326 33 I CB -0.551 37.556 38.000 0.179 0.000 1.028 33 I HN -0.380 7.905 8.210 0.126 0.000 0.412 34 L N -2.015 119.327 121.223 0.198 0.000 2.093 34 L HA -0.434 nan 4.340 nan 0.000 0.208 34 L C 1.965 178.946 176.870 0.184 0.000 1.085 34 L CA 3.041 58.003 54.840 0.203 0.000 0.755 34 L CB -0.550 41.621 42.059 0.187 0.000 0.904 34 L HN -0.529 7.806 8.230 0.177 0.002 0.435 35 Y N -0.127 120.218 120.300 0.075 0.000 2.315 35 Y HA -0.572 nan 4.550 nan 0.000 0.288 35 Y C 1.214 177.148 175.900 0.056 0.000 1.154 35 Y CA 3.840 61.973 58.100 0.056 0.000 1.229 35 Y CB -0.359 38.127 38.460 0.043 0.000 0.980 35 Y HN 0.298 8.557 8.280 0.303 0.203 0.540 36 K N -1.417 119.003 120.400 0.034 0.000 1.995 36 K HA -0.216 nan 4.320 nan 0.000 0.207 36 K C 2.042 178.625 176.600 -0.027 0.000 1.041 36 K CA 2.113 58.379 56.287 -0.036 0.000 0.942 36 K CB -0.569 31.968 32.500 0.062 0.000 0.731 36 K HN -0.448 7.757 8.250 0.159 0.141 0.439 37 L N -1.593 119.662 121.223 0.053 0.000 2.089 37 L HA -0.302 nan 4.340 nan 0.000 0.213 37 L C 0.433 177.312 176.870 0.016 0.000 1.079 37 L CA 1.903 56.776 54.840 0.055 0.000 0.758 37 L CB 0.262 42.393 42.059 0.119 0.000 0.891 37 L HN -0.432 7.858 8.230 0.101 0.000 0.433 38 K N -4.433 115.973 120.400 0.009 0.000 3.585 38 K HA -0.347 nan 4.320 nan 0.000 0.275 38 K C -0.167 176.458 176.600 0.041 0.000 1.026 38 K CA 0.705 56.989 56.287 -0.006 0.000 0.800 38 K CB -2.347 30.116 32.500 -0.061 0.000 1.401 38 K HN 0.120 8.267 8.250 0.030 0.122 0.453 39 L N -1.582 119.681 121.223 0.067 0.000 2.682 39 L HA 0.004 nan 4.340 nan 0.000 0.240 39 L C -0.348 176.584 176.870 0.104 0.000 1.178 39 L CA -0.304 54.605 54.840 0.113 0.000 0.970 39 L CB -0.397 41.707 42.059 0.075 0.000 1.179 39 L HN 0.412 8.684 8.230 0.071 0.000 0.435 40 G N -2.543 106.287 108.800 0.050 0.000 2.777 40 G HA2 -0.276 nan 3.960 nan 0.000 0.686 40 G HA3 -0.276 nan 3.960 nan 0.000 0.686 40 G C -1.064 173.827 174.900 -0.015 0.000 1.177 40 G CA -1.005 44.085 45.100 -0.016 0.000 0.775 40 G HN -0.501 7.690 8.290 0.050 0.129 0.613 41 E N 0.697 120.888 120.200 -0.015 0.000 3.417 41 E HA -0.392 nan 4.350 nan 0.000 0.279 41 E C 0.065 176.659 176.600 -0.010 0.000 0.851 41 E CA 0.780 57.179 56.400 -0.002 0.000 0.980 41 E CB 0.435 30.126 29.700 -0.014 0.000 0.934 41 E HN -0.117 8.231 8.360 -0.020 0.000 0.541 42 I N 3.462 124.039 120.570 0.011 0.000 2.396 42 I HA -0.096 nan 4.170 nan 0.000 0.289 42 I C -0.185 175.926 176.117 -0.010 0.000 1.056 42 I CA -0.168 61.135 61.300 0.005 0.000 1.365 42 I CB 0.381 38.397 38.000 0.025 0.000 1.407 42 I HN -0.003 8.224 8.210 0.028 0.000 0.509 43 V N 9.459 129.358 119.914 -0.025 0.000 2.341 43 V HA -0.024 nan 4.120 nan 0.000 0.248 43 V C 0.024 176.101 176.094 -0.028 0.000 1.107 43 V CA 0.069 62.352 62.300 -0.029 0.000 1.069 43 V CB -1.645 30.155 31.823 -0.038 0.000 1.177 43 V HN 0.574 8.745 8.190 -0.032 0.000 0.492 44 T N 9.834 124.376 114.554 -0.020 0.000 3.364 44 T HA 0.173 nan 4.350 nan 0.000 0.323 44 T C -0.216 174.472 174.700 -0.020 0.000 1.323 44 T CA -0.093 61.994 62.100 -0.022 0.000 1.073 44 T CB -1.154 67.708 68.868 -0.010 0.000 1.150 44 T HN 0.252 8.484 8.240 -0.013 0.000 0.727 45 T N 3.228 117.766 114.554 -0.027 0.000 2.849 45 T HA 0.285 nan 4.350 nan 0.000 0.276 45 T C -1.168 173.521 174.700 -0.019 0.000 0.971 45 T CA -2.082 60.008 62.100 -0.017 0.000 0.949 45 T CB 1.421 70.282 68.868 -0.012 0.000 1.093 45 T HN -0.263 7.955 8.240 -0.037 0.000 0.545 46 I N 0.027 120.597 120.570 0.001 0.000 2.555 46 I HA 0.127 nan 4.170 nan 0.000 0.275 46 I C -1.946 174.194 176.117 0.037 0.000 1.082 46 I CA -2.582 58.727 61.300 0.015 0.000 1.167 46 I CB 0.523 38.541 38.000 0.029 0.000 1.312 46 I HN 0.141 8.355 8.210 0.007 0.000 0.493 47 P HA -0.067 nan 4.420 nan 0.000 0.205 47 P C -0.636 176.739 177.300 0.125 0.000 1.193 47 P CA 0.787 63.940 63.100 0.088 0.000 0.929 47 P CB 0.645 32.414 31.700 0.115 0.000 0.772 48 T N -3.135 111.536 114.554 0.194 0.000 2.829 48 T HA 0.221 nan 4.350 nan 0.000 0.282 48 T C 0.205 175.008 174.700 0.171 0.000 0.990 48 T CA -1.672 60.545 62.100 0.195 0.000 1.028 48 T CB 1.139 70.165 68.868 0.264 0.000 0.951 48 T HN -0.538 7.849 8.240 0.245 0.000 0.460 49 I N 4.841 125.482 120.570 0.119 0.000 3.683 49 I HA -0.526 nan 4.170 nan 0.000 0.302 49 I C 0.705 176.896 176.117 0.122 0.000 1.225 49 I CA 1.878 63.236 61.300 0.098 0.000 1.536 49 I CB -2.018 36.025 38.000 0.071 0.000 1.561 49 I HN 0.755 9.027 8.210 0.103 0.000 0.666 50 G N 4.689 113.569 108.800 0.133 0.000 2.561 50 G HA2 -0.264 nan 3.960 nan 0.000 0.203 50 G HA3 -0.264 nan 3.960 nan 0.000 0.203 50 G C -1.028 174.010 174.900 0.231 0.000 1.101 50 G CA -0.451 44.741 45.100 0.154 0.000 0.711 50 G HN -0.145 8.217 8.290 0.117 -0.002 0.511 51 F N 6.849 126.865 119.950 0.111 0.000 2.434 51 F HA 0.037 nan 4.527 nan 0.000 0.358 51 F C -2.170 173.718 175.800 0.146 0.000 1.136 51 F CA -1.468 56.625 58.000 0.155 0.000 1.157 51 F CB 0.040 39.166 39.000 0.208 0.000 1.167 51 F HN -0.154 8.220 8.300 0.367 0.146 0.539 52 N N 7.530 126.069 118.700 -0.268 0.000 2.443 52 N HA 0.480 nan 4.740 nan 0.000 0.295 52 N C -2.027 173.201 175.510 -0.470 0.000 1.076 52 N CA -0.912 51.975 53.050 -0.273 0.000 0.919 52 N CB 2.381 40.810 38.487 -0.096 0.000 1.176 52 N HN -0.356 7.949 8.380 -0.125 0.000 0.487 53 V N 0.538 120.250 119.914 -0.336 0.000 2.638 53 V HA 0.200 nan 4.120 nan 0.000 0.306 53 V C -0.741 175.253 176.094 -0.167 0.000 1.052 53 V CA -1.250 60.879 62.300 -0.284 0.000 0.885 53 V CB 2.373 34.026 31.823 -0.284 0.000 0.999 53 V HN 0.188 8.242 8.190 -0.227 0.000 0.424 54 E N 6.502 126.618 120.200 -0.140 0.000 2.042 54 E HA 0.202 nan 4.350 nan 0.000 0.260 54 E C -0.193 176.337 176.600 -0.116 0.000 0.975 54 E CA -1.611 54.734 56.400 -0.093 0.000 0.799 54 E CB 0.584 30.258 29.700 -0.043 0.000 1.131 54 E HN -0.060 8.106 8.360 -0.143 0.108 0.423 55 T N 6.688 121.171 114.554 -0.118 0.000 4.729 55 T HA -0.083 nan 4.350 nan 0.000 0.219 55 T C 0.091 174.748 174.700 -0.072 0.000 0.849 55 T CA 0.794 62.818 62.100 -0.126 0.000 0.968 55 T CB -1.753 67.054 68.868 -0.102 0.000 1.436 55 T HN 0.651 8.830 8.240 -0.102 0.000 1.056 56 V N 7.014 126.902 119.914 -0.044 0.000 1.909 56 V HA -0.119 nan 4.120 nan 0.000 0.253 56 V C -1.097 174.991 176.094 -0.010 0.000 1.734 56 V CA -0.111 62.194 62.300 0.008 0.000 1.661 56 V CB -2.363 29.507 31.823 0.077 0.000 1.552 56 V HN 0.777 8.868 8.190 -0.059 0.064 0.506 57 E N 4.071 124.255 120.200 -0.027 0.000 2.182 57 E HA 0.474 nan 4.350 nan 0.000 0.258 57 E C -1.864 174.773 176.600 0.062 0.000 0.879 57 E CA -1.061 55.312 56.400 -0.044 0.000 0.754 57 E CB 1.636 31.293 29.700 -0.073 0.000 1.162 57 E HN 0.047 8.323 8.360 -0.025 0.070 0.419 58 Y N 6.383 126.604 120.300 -0.132 0.000 2.399 58 Y HA 0.079 nan 4.550 nan 0.000 0.327 58 Y C -2.087 173.746 175.900 -0.113 0.000 1.111 58 Y CA 0.012 58.051 58.100 -0.102 0.000 1.047 58 Y CB 2.626 41.039 38.460 -0.079 0.000 1.259 58 Y HN 0.119 8.377 8.280 -0.035 0.000 0.434 59 K N 3.479 123.554 120.400 -0.542 0.000 2.376 59 K HA -0.436 nan 4.320 nan 0.000 0.463 59 K C -0.208 176.223 176.600 -0.282 0.000 1.822 59 K CA 1.107 57.083 56.287 -0.519 0.000 0.723 59 K CB -0.995 31.111 32.500 -0.656 0.000 1.223 59 K HN 0.336 8.392 8.250 -0.324 0.000 0.631 60 N N 0.987 119.538 118.700 -0.249 0.000 2.244 60 N HA -0.207 nan 4.740 nan 0.000 0.183 60 N C 0.063 175.448 175.510 -0.208 0.000 1.016 60 N CA 1.515 54.454 53.050 -0.185 0.000 0.866 60 N CB 0.156 38.551 38.487 -0.153 0.000 0.980 60 N HN 0.191 8.411 8.380 -0.266 0.000 0.430 61 I N 1.100 121.506 120.570 -0.273 0.000 2.440 61 I HA 0.044 nan 4.170 nan 0.000 0.294 61 I C -1.370 174.497 176.117 -0.417 0.000 0.995 61 I CA 0.424 61.475 61.300 -0.415 0.000 1.306 61 I CB 0.958 38.644 38.000 -0.523 0.000 1.407 61 I HN -0.803 7.218 8.210 -0.273 0.025 0.501 62 S N 4.370 119.771 115.700 -0.499 0.000 2.737 62 S HA 0.331 nan 4.470 nan 0.000 0.269 62 S C -1.766 172.720 174.600 -0.189 0.000 1.150 62 S CA -0.632 57.392 58.200 -0.294 0.000 1.077 62 S CB 1.276 64.384 63.200 -0.154 0.000 1.075 62 S HN 0.145 8.098 8.310 -0.595 0.000 0.476 63 F N 4.310 124.195 119.950 -0.109 0.000 2.382 63 F HA 0.273 nan 4.527 nan 0.000 0.361 63 F C -0.548 175.095 175.800 -0.261 0.000 1.109 63 F CA -2.272 55.637 58.000 -0.151 0.000 1.031 63 F CB 1.283 40.235 39.000 -0.080 0.000 1.234 63 F HN 0.440 8.567 8.300 -0.105 0.110 0.445 64 T N 5.730 120.136 114.554 -0.246 0.000 3.185 64 T HA -0.044 nan 4.350 nan 0.000 0.287 64 T C -0.148 174.112 174.700 -0.734 0.000 1.051 64 T CA 0.310 62.052 62.100 -0.597 0.000 1.051 64 T CB -1.082 67.156 68.868 -1.050 0.000 1.034 64 T HN 0.270 8.377 8.240 -0.221 0.000 0.685 65 V N 4.480 124.171 119.914 -0.372 0.000 3.096 65 V HA 0.194 nan 4.120 nan 0.000 0.306 65 V C -0.940 175.072 176.094 -0.136 0.000 1.088 65 V CA 0.189 62.369 62.300 -0.199 0.000 1.129 65 V CB 0.407 32.209 31.823 -0.035 0.000 1.014 65 V HN 0.037 8.069 8.190 -0.240 0.014 0.486 66 W N 2.453 123.691 121.300 -0.104 0.000 2.895 66 W HA 0.296 nan 4.660 nan 0.000 0.415 66 W C -2.640 173.888 176.519 0.015 0.000 0.951 66 W CA -1.586 55.691 57.345 -0.114 0.000 1.060 66 W CB 0.182 29.536 29.460 -0.176 0.000 1.492 66 W HN 0.275 8.680 8.180 0.375 0.000 0.569 67 D N -1.895 118.655 120.400 0.250 0.000 2.614 67 D HA 0.354 nan 4.640 nan 0.000 0.264 67 D C -0.492 175.888 176.300 0.133 0.000 1.092 67 D CA -0.957 53.137 54.000 0.155 0.000 1.071 67 D CB 3.555 44.460 40.800 0.174 0.000 1.443 67 D HN -0.040 8.529 8.370 0.332 0.000 0.528 68 V N -6.165 113.830 119.914 0.135 0.000 2.834 68 V HA 0.279 nan 4.120 nan 0.000 0.301 68 V C -0.013 176.184 176.094 0.172 0.000 1.066 68 V CA -2.127 60.265 62.300 0.153 0.000 1.052 68 V CB 0.323 32.206 31.823 0.100 0.000 1.021 68 V HN 0.318 8.583 8.190 0.126 0.000 0.480 69 G N 4.643 113.506 108.800 0.105 0.000 3.678 69 G HA2 -0.014 nan 3.960 nan 0.000 0.235 69 G HA3 -0.014 nan 3.960 nan 0.000 0.235 69 G C -0.756 174.027 174.900 -0.196 0.000 3.905 69 G CA 0.154 45.257 45.100 0.005 0.000 0.513 69 G HN -0.148 8.548 8.290 0.085 -0.355 0.266 70 G N 1.559 110.204 108.800 -0.258 0.000 5.059 70 G HA2 -0.539 nan 3.960 nan 0.000 0.336 70 G HA3 -0.539 nan 3.960 nan 0.000 0.336 70 G C -2.251 172.155 174.900 -0.823 0.000 1.364 70 G CA 1.301 46.163 45.100 -0.397 0.000 1.020 70 G HN 0.180 8.649 8.290 -0.163 -0.277 0.807 71 Q N 3.610 122.800 119.800 -1.016 0.000 3.196 71 Q HA 0.075 nan 4.340 nan 0.000 0.175 71 Q C -1.812 173.564 176.000 -1.040 0.000 0.594 71 Q CA -0.916 53.843 55.803 -1.740 0.000 1.017 71 Q CB 0.334 28.331 28.738 -1.235 0.000 1.505 71 Q HN -0.187 7.644 8.270 -0.687 0.027 0.351 72 D N -1.105 118.834 120.400 -0.768 0.000 3.254 72 D HA -0.400 nan 4.640 nan 0.000 0.216 72 D C -0.878 175.258 176.300 -0.272 0.000 1.556 72 D CA 1.797 55.501 54.000 -0.492 0.000 1.105 72 D CB -1.281 39.178 40.800 -0.568 0.000 0.682 72 D HN -0.321 7.600 8.370 -0.749 0.000 0.810 73 K N 2.044 122.359 120.400 -0.141 0.000 2.518 73 K HA 0.096 nan 4.320 nan 0.000 0.244 73 K C -0.543 175.994 176.600 -0.104 0.000 1.232 73 K CA -1.819 54.413 56.287 -0.091 0.000 1.189 73 K CB -1.057 31.430 32.500 -0.022 0.000 1.737 73 K HN 0.250 8.448 8.250 -0.088 0.000 0.333 74 I N 1.070 121.537 120.570 -0.171 0.000 7.450 74 I HA -0.440 nan 4.170 nan 0.000 0.126 74 I C -1.858 174.185 176.117 -0.123 0.000 1.700 74 I CA 0.985 62.185 61.300 -0.167 0.000 2.278 74 I CB -0.260 37.666 38.000 -0.124 0.000 3.393 74 I HN -0.272 7.729 8.210 -0.228 0.072 0.236 75 R N 8.036 128.451 120.500 -0.141 0.000 2.538 75 R HA 0.436 nan 4.340 nan 0.000 0.292 75 R C -2.367 173.880 176.300 -0.090 0.000 1.008 75 R CA -3.487 52.574 56.100 -0.066 0.000 0.896 75 R CB 1.889 32.202 30.300 0.022 0.000 1.187 75 R HN -0.611 7.634 8.270 -0.224 -0.110 0.440 76 P HA 0.004 nan 4.420 nan 0.000 0.250 76 P C 0.134 177.199 177.300 -0.392 0.000 1.239 76 P CA 0.994 63.931 63.100 -0.272 0.000 0.756 76 P CB -0.353 31.174 31.700 -0.289 0.000 1.013 77 L N -4.274 116.841 121.223 -0.180 0.000 2.093 77 L HA -0.194 nan 4.340 nan 0.000 0.208 77 L C 1.500 177.946 176.870 -0.706 0.000 1.085 77 L CA 3.042 57.660 54.840 -0.370 0.000 0.755 77 L CB -0.969 40.993 42.059 -0.163 0.000 0.904 77 L HN -0.401 7.695 8.230 -0.036 0.113 0.435 78 W N -1.337 119.660 121.300 -0.505 0.000 2.333 78 W HA -0.412 nan 4.660 nan 0.000 0.316 78 W C 2.136 178.162 176.519 -0.822 0.000 1.215 78 W CA 4.479 61.539 57.345 -0.474 0.000 1.278 78 W CB -1.081 28.130 29.460 -0.416 0.000 1.154 78 W HN -0.885 7.508 8.180 0.355 0.000 0.486 79 R N -1.634 118.648 120.500 -0.362 0.000 2.094 79 R HA -0.394 nan 4.340 nan 0.000 0.239 79 R C 2.362 178.591 176.300 -0.118 0.000 1.137 79 R CA 3.249 59.206 56.100 -0.239 0.000 0.943 79 R CB -0.975 29.192 30.300 -0.222 0.000 0.850 79 R HN 0.109 8.229 8.270 -0.249 0.000 0.433 80 H N -2.133 116.843 119.070 -0.156 0.000 2.489 80 H HA -0.183 nan 4.556 nan 0.000 0.293 80 H C 2.837 178.181 175.328 0.027 0.000 1.066 80 H CA 2.516 58.509 56.048 -0.091 0.000 1.305 80 H CB -0.383 29.285 29.762 -0.157 0.000 1.386 80 H HN -0.413 7.529 8.280 -0.564 0.000 0.551 81 Y N -0.420 119.913 120.300 0.055 0.000 2.176 81 Y HA -0.259 nan 4.550 nan 0.000 0.291 81 Y C 2.452 178.474 175.900 0.203 0.000 1.122 81 Y CA 1.188 59.302 58.100 0.024 0.000 1.128 81 Y CB -0.805 37.568 38.460 -0.145 0.000 1.005 81 Y HN -0.459 7.519 8.280 -0.234 0.162 0.509 82 F N -1.370 118.784 119.950 0.341 0.000 2.161 82 F HA -0.356 nan 4.527 nan 0.000 0.300 82 F C 2.171 178.077 175.800 0.176 0.000 1.089 82 F CA 2.019 60.167 58.000 0.246 0.000 1.282 82 F CB -1.153 37.985 39.000 0.229 0.000 1.010 82 F HN 0.123 8.453 8.300 0.050 0.000 0.485 83 Q N -1.619 118.394 119.800 0.354 0.000 2.050 83 Q HA -0.293 nan 4.340 nan 0.000 0.202 83 Q C 1.667 177.778 176.000 0.184 0.000 0.980 83 Q CA 2.541 58.486 55.803 0.237 0.000 0.840 83 Q CB 0.117 28.984 28.738 0.214 0.000 0.898 83 Q HN 0.214 8.672 8.270 0.339 0.016 0.424 84 N N -2.829 115.984 118.700 0.187 0.000 2.395 84 N HA -0.039 nan 4.740 nan 0.000 0.175 84 N C 0.843 176.428 175.510 0.124 0.000 1.029 84 N CA 1.029 54.158 53.050 0.133 0.000 0.897 84 N CB 1.272 39.828 38.487 0.116 0.000 0.991 84 N HN -0.673 7.844 8.380 0.227 0.000 0.441 85 T N 2.777 117.430 114.554 0.165 0.000 2.926 85 T HA -0.075 nan 4.350 nan 0.000 0.307 85 T C -0.263 174.508 174.700 0.117 0.000 1.059 85 T CA 1.969 64.153 62.100 0.140 0.000 1.122 85 T CB 0.183 69.164 68.868 0.189 0.000 0.972 85 T HN -0.211 8.163 8.240 0.223 0.000 0.545 86 Q N 3.652 123.504 119.800 0.088 0.000 2.280 86 Q HA 0.344 nan 4.340 nan 0.000 0.244 86 Q C 0.057 176.098 176.000 0.068 0.000 0.847 86 Q CA 0.201 56.045 55.803 0.068 0.000 0.945 86 Q CB 2.358 31.122 28.738 0.044 0.000 1.115 86 Q HN 0.052 8.371 8.270 0.082 0.000 0.513 87 G N 0.219 109.069 108.800 0.084 0.000 2.525 87 G HA2 0.056 nan 3.960 nan 0.000 0.287 87 G HA3 0.056 nan 3.960 nan 0.000 0.287 87 G C -1.480 173.466 174.900 0.078 0.000 1.350 87 G CA -1.177 43.974 45.100 0.085 0.000 1.039 87 G HN -0.266 8.080 8.290 0.093 0.000 0.513 88 L N -0.979 120.278 121.223 0.058 0.000 3.096 88 L HA 0.142 nan 4.340 nan 0.000 0.242 88 L C -1.950 174.925 176.870 0.008 0.000 0.957 88 L CA 0.350 55.217 54.840 0.046 0.000 1.141 88 L CB 2.235 44.326 42.059 0.053 0.000 1.584 88 L HN 0.064 8.323 8.230 0.049 0.000 0.570 89 I N 6.933 127.477 120.570 -0.043 0.000 2.359 89 I HA 0.297 nan 4.170 nan 0.000 0.284 89 I C -2.110 174.021 176.117 0.024 0.000 1.018 89 I CA -0.954 60.252 61.300 -0.157 0.000 1.173 89 I CB 1.352 39.141 38.000 -0.351 0.000 1.326 89 I HN -0.342 7.856 8.210 -0.020 0.000 0.462 90 F N 9.606 129.481 119.950 -0.125 0.000 2.350 90 F HA 0.384 nan 4.527 nan 0.000 0.365 90 F C -1.950 173.851 175.800 0.002 0.000 1.122 90 F CA -3.049 54.934 58.000 -0.027 0.000 1.139 90 F CB 0.531 39.542 39.000 0.018 0.000 1.220 90 F HN 0.285 8.522 8.300 0.108 0.127 0.499 91 V N 9.715 129.641 119.914 0.020 0.000 2.318 91 V HA 0.216 nan 4.120 nan 0.000 0.271 91 V C -0.899 175.040 176.094 -0.259 0.000 1.030 91 V CA -0.762 61.511 62.300 -0.045 0.000 0.844 91 V CB -0.518 31.354 31.823 0.082 0.000 1.015 91 V HN 0.638 8.953 8.190 0.208 0.000 0.460 92 V N 8.741 128.436 119.914 -0.364 0.000 2.304 92 V HA 0.099 nan 4.120 nan 0.000 0.269 92 V C -0.506 175.488 176.094 -0.168 0.000 1.036 92 V CA -1.420 60.643 62.300 -0.395 0.000 0.840 92 V CB 0.023 31.552 31.823 -0.491 0.000 1.036 92 V HN -0.049 7.988 8.190 -0.254 0.000 0.466 93 D N 8.364 128.701 120.400 -0.105 0.000 2.449 93 D HA -0.240 nan 4.640 nan 0.000 0.278 93 D C 0.124 176.390 176.300 -0.057 0.000 1.417 93 D CA 0.994 54.962 54.000 -0.053 0.000 1.192 93 D CB -0.762 40.023 40.800 -0.025 0.000 1.129 93 D HN 0.282 8.589 8.370 -0.105 0.000 0.539 94 S N 4.248 119.912 115.700 -0.060 0.000 2.441 94 S HA -0.380 nan 4.470 nan 0.000 0.242 94 S C 0.509 175.088 174.600 -0.034 0.000 1.018 94 S CA 3.089 61.258 58.200 -0.052 0.000 0.988 94 S CB 0.159 63.330 63.200 -0.049 0.000 0.778 94 S HN 0.373 8.641 8.310 -0.061 0.005 0.498 95 N N -0.553 118.131 118.700 -0.027 0.000 2.197 95 N HA -0.119 nan 4.740 nan 0.000 0.184 95 N C -0.378 175.125 175.510 -0.013 0.000 1.030 95 N CA 0.914 53.953 53.050 -0.018 0.000 0.851 95 N CB 0.825 39.303 38.487 -0.015 0.000 1.003 95 N HN -0.815 7.635 8.380 -0.029 -0.088 0.430 96 D N 1.561 121.954 120.400 -0.011 0.000 2.497 96 D HA -0.270 nan 4.640 nan 0.000 0.285 96 D C -0.131 176.167 176.300 -0.003 0.000 1.452 96 D CA 1.185 55.182 54.000 -0.004 0.000 1.132 96 D CB -0.069 40.732 40.800 0.000 0.000 1.132 96 D HN -0.297 8.399 8.370 -0.014 -0.334 0.555 97 R N 2.313 122.812 120.500 -0.002 0.000 2.362 97 R HA 0.104 nan 4.340 nan 0.000 0.227 97 R C 0.050 176.352 176.300 0.003 0.000 0.905 97 R CA 0.627 56.727 56.100 -0.000 0.000 1.067 97 R CB -0.032 30.267 30.300 -0.002 0.000 1.078 97 R HN -0.390 7.879 8.270 -0.001 0.000 0.516 98 E N 0.238 120.441 120.200 0.005 0.000 2.102 98 E HA -0.032 nan 4.350 nan 0.000 0.190 98 E C 1.118 177.723 176.600 0.009 0.000 0.971 98 E CA 2.150 58.553 56.400 0.006 0.000 0.821 98 E CB 0.040 29.744 29.700 0.006 0.000 0.777 98 E HN -0.085 8.295 8.360 0.004 -0.017 0.460 99 R N -1.087 119.420 120.500 0.012 0.000 2.393 99 R HA 0.229 nan 4.340 nan 0.000 0.244 99 R C 0.975 177.287 176.300 0.019 0.000 0.920 99 R CA -0.328 55.782 56.100 0.016 0.000 1.076 99 R CB 0.588 30.900 30.300 0.021 0.000 1.119 99 R HN -0.296 8.257 8.270 0.011 -0.277 0.524 100 V N 1.002 120.925 119.914 0.016 0.000 2.358 100 V HA -0.581 nan 4.120 nan 0.000 0.253 100 V C 0.635 176.747 176.094 0.030 0.000 1.105 100 V CA 3.991 66.302 62.300 0.018 0.000 1.105 100 V CB -0.316 31.514 31.823 0.012 0.000 0.846 100 V HN 0.344 8.471 8.190 0.011 0.070 0.464 101 N N -4.340 114.376 118.700 0.027 0.000 2.521 101 N HA -0.267 nan 4.740 nan 0.000 0.188 101 N C 1.455 176.988 175.510 0.039 0.000 1.146 101 N CA 1.642 54.710 53.050 0.031 0.000 0.893 101 N CB -0.672 37.825 38.487 0.017 0.000 0.975 101 N HN -0.123 8.232 8.380 0.020 0.038 0.451 102 E N 1.692 121.919 120.200 0.044 0.000 2.118 102 E HA -0.385 nan 4.350 nan 0.000 0.195 102 E C 1.056 177.700 176.600 0.073 0.000 0.992 102 E CA 3.270 59.699 56.400 0.048 0.000 0.804 102 E CB -0.058 29.672 29.700 0.050 0.000 0.741 102 E HN 0.559 8.750 8.360 0.039 0.192 0.458 103 A N -1.379 121.513 122.820 0.121 0.000 1.841 103 A HA -0.251 nan 4.320 nan 0.000 0.214 103 A C 1.517 179.166 177.584 0.108 0.000 1.195 103 A CA 2.964 55.124 52.037 0.205 0.000 0.611 103 A CB -0.950 18.312 19.000 0.436 0.000 0.835 103 A HN -0.643 7.566 8.150 0.112 0.008 0.443 104 R N -1.050 119.505 120.500 0.092 0.000 2.153 104 R HA -0.428 nan 4.340 nan 0.000 0.252 104 R C 2.330 178.628 176.300 -0.003 0.000 1.158 104 R CA 3.247 59.366 56.100 0.032 0.000 0.975 104 R CB -0.292 30.024 30.300 0.026 0.000 0.871 104 R HN 0.272 8.610 8.270 0.114 0.000 0.450 105 E N -2.104 118.099 120.200 0.004 0.000 2.028 105 E HA -0.254 nan 4.350 nan 0.000 0.191 105 E C 2.642 179.221 176.600 -0.035 0.000 0.988 105 E CA 2.706 59.096 56.400 -0.016 0.000 0.799 105 E CB -1.048 28.646 29.700 -0.010 0.000 0.755 105 E HN -0.153 8.092 8.360 0.025 0.130 0.447 106 E N -0.593 119.591 120.200 -0.026 0.000 2.017 106 E HA -0.261 nan 4.350 nan 0.000 0.193 106 E C 2.576 179.132 176.600 -0.073 0.000 0.997 106 E CA 2.141 58.517 56.400 -0.041 0.000 0.804 106 E CB -0.648 29.048 29.700 -0.006 0.000 0.757 106 E HN -0.784 7.576 8.360 -0.001 0.000 0.448 107 L N 0.310 121.465 121.223 -0.114 0.000 2.151 107 L HA -0.417 nan 4.340 nan 0.000 0.215 107 L C 1.323 178.124 176.870 -0.115 0.000 1.084 107 L CA 2.803 57.542 54.840 -0.168 0.000 0.764 107 L CB -0.328 41.618 42.059 -0.187 0.000 0.891 107 L HN 0.102 8.274 8.230 -0.097 0.000 0.435 108 M N -5.272 114.281 119.600 -0.078 0.000 2.128 108 M HA -0.526 nan 4.480 nan 0.000 0.253 108 M C 2.739 179.000 176.300 -0.065 0.000 1.079 108 M CA 2.669 57.931 55.300 -0.063 0.000 1.082 108 M CB -0.946 31.622 32.600 -0.053 0.000 1.335 108 M HN -0.461 7.674 8.290 -0.067 0.115 0.401 109 R N -3.568 116.892 120.500 -0.067 0.000 2.062 109 R HA -0.132 nan 4.340 nan 0.000 0.226 109 R C 2.163 178.416 176.300 -0.078 0.000 1.125 109 R CA 1.914 57.983 56.100 -0.052 0.000 0.966 109 R CB -0.037 30.252 30.300 -0.017 0.000 0.861 109 R HN -0.157 8.052 8.270 -0.070 0.019 0.433 110 M N -0.940 118.578 119.600 -0.137 0.000 2.800 110 M HA -0.275 nan 4.480 nan 0.000 0.235 110 M C 1.212 177.431 176.300 -0.135 0.000 1.057 110 M CA 1.893 57.073 55.300 -0.201 0.000 1.066 110 M CB -1.180 31.251 32.600 -0.281 0.000 1.558 110 M HN -0.484 7.726 8.290 -0.133 0.000 0.551 111 L N 0.074 121.241 121.223 -0.094 0.000 2.056 111 L HA -0.219 nan 4.340 nan 0.000 0.202 111 L C 1.591 178.432 176.870 -0.049 0.000 1.086 111 L CA 3.027 57.825 54.840 -0.069 0.000 0.758 111 L CB -0.709 41.315 42.059 -0.057 0.000 0.912 111 L HN -0.598 7.404 8.230 -0.086 0.177 0.446 112 A N -1.959 120.837 122.820 -0.039 0.000 1.970 112 A HA -0.121 nan 4.320 nan 0.000 0.216 112 A C 0.785 178.359 177.584 -0.016 0.000 1.170 112 A CA 0.780 52.803 52.037 -0.024 0.000 0.645 112 A CB -0.298 18.691 19.000 -0.019 0.000 0.816 112 A HN -0.085 8.041 8.150 -0.041 0.000 0.447 113 E N -0.472 119.716 120.200 -0.020 0.000 3.311 113 E HA -0.323 nan 4.350 nan 0.000 0.264 113 E C 0.162 176.765 176.600 0.006 0.000 0.875 113 E CA 0.770 57.169 56.400 -0.003 0.000 0.969 113 E CB -0.518 29.163 29.700 -0.031 0.000 0.910 113 E HN -0.539 7.802 8.360 -0.031 0.000 0.548 114 D N 6.199 126.616 120.400 0.029 0.000 2.091 114 D HA -0.232 nan 4.640 nan 0.000 0.199 114 D C 1.289 177.617 176.300 0.046 0.000 0.980 114 D CA 3.353 57.373 54.000 0.033 0.000 0.831 114 D CB -0.034 40.788 40.800 0.037 0.000 0.987 114 D HN 0.505 8.897 8.370 0.037 0.000 0.460 115 E N -0.649 119.596 120.200 0.075 0.000 2.164 115 E HA -0.307 nan 4.350 nan 0.000 0.206 115 E C 0.953 177.602 176.600 0.083 0.000 1.032 115 E CA 2.212 58.673 56.400 0.103 0.000 0.832 115 E CB -0.526 29.280 29.700 0.176 0.000 0.742 115 E HN 0.416 8.826 8.360 0.083 0.000 0.460 116 L N -0.812 120.437 121.223 0.044 0.000 2.956 116 L HA 0.203 nan 4.340 nan 0.000 0.232 116 L C -0.543 176.330 176.870 0.005 0.000 1.291 116 L CA -1.041 53.807 54.840 0.013 0.000 1.122 116 L CB -1.182 40.840 42.059 -0.062 0.000 1.461 116 L HN -0.468 7.761 8.230 0.029 0.019 0.470 117 R N 0.983 121.497 120.500 0.024 0.000 2.054 117 R HA -0.230 nan 4.340 nan 0.000 0.223 117 R C 1.164 177.488 176.300 0.039 0.000 1.176 117 R CA 1.937 58.053 56.100 0.026 0.000 0.934 117 R CB -0.535 29.782 30.300 0.029 0.000 0.828 117 R HN -0.476 7.759 8.270 0.033 0.054 0.441 118 D N -2.883 117.542 120.400 0.042 0.000 2.178 118 D HA -0.166 nan 4.640 nan 0.000 0.202 118 D C -0.375 175.959 176.300 0.057 0.000 0.974 118 D CA 1.021 55.050 54.000 0.048 0.000 0.841 118 D CB -0.688 40.132 40.800 0.032 0.000 0.953 118 D HN 0.098 8.490 8.370 0.037 0.000 0.478 119 A N 0.644 123.494 122.820 0.050 0.000 2.538 119 A HA -0.254 nan 4.320 nan 0.000 0.280 119 A C 0.503 178.138 177.584 0.084 0.000 0.987 119 A CA 0.754 52.825 52.037 0.057 0.000 0.992 119 A CB 0.043 19.071 19.000 0.047 0.000 0.841 119 A HN -0.261 7.915 8.150 0.044 0.000 0.478 120 V N 3.335 123.309 119.914 0.101 0.000 2.425 120 V HA -0.251 nan 4.120 nan 0.000 0.276 120 V C 0.016 176.218 176.094 0.180 0.000 1.017 120 V CA 0.155 62.558 62.300 0.173 0.000 1.062 120 V CB -1.108 30.830 31.823 0.191 0.000 0.997 120 V HN 0.327 8.562 8.190 0.074 0.000 0.476 121 L N 8.937 130.288 121.223 0.213 0.000 2.500 121 L HA -0.034 nan 4.340 nan 0.000 0.272 121 L C -1.584 175.437 176.870 0.252 0.000 1.149 121 L CA 0.260 55.222 54.840 0.204 0.000 0.897 121 L CB 0.521 42.708 42.059 0.214 0.000 1.178 121 L HN -0.226 8.147 8.230 0.238 0.000 0.473 122 L N 8.279 129.587 121.223 0.142 0.000 2.315 122 L HA 0.300 nan 4.340 nan 0.000 0.278 122 L C -0.982 175.887 176.870 -0.003 0.000 1.088 122 L CA -1.152 53.714 54.840 0.043 0.000 0.899 122 L CB 0.238 42.174 42.059 -0.205 0.000 1.277 122 L HN 0.740 8.907 8.230 0.092 0.118 0.431 123 V N 8.750 128.762 119.914 0.164 0.000 2.302 123 V HA -0.062 nan 4.120 nan 0.000 0.244 123 V C -0.206 176.000 176.094 0.187 0.000 1.160 123 V CA -0.105 62.300 62.300 0.176 0.000 1.127 123 V CB -2.063 29.922 31.823 0.270 0.000 1.253 123 V HN 0.837 9.155 8.190 0.213 0.000 0.496 124 F N 7.385 127.325 119.950 -0.017 0.000 2.541 124 F HA -0.027 nan 4.527 nan 0.000 0.347 124 F C -0.226 175.514 175.800 -0.100 0.000 1.242 124 F CA -2.965 55.004 58.000 -0.052 0.000 1.123 124 F CB -1.418 37.570 39.000 -0.021 0.000 1.354 124 F HN 0.608 8.874 8.300 0.102 0.094 0.621 125 A N 7.893 130.750 122.820 0.062 0.000 3.078 125 A HA 0.040 nan 4.320 nan 0.000 0.279 125 A C -1.234 176.321 177.584 -0.048 0.000 1.594 125 A CA -1.264 50.756 52.037 -0.027 0.000 1.301 125 A CB -0.968 18.006 19.000 -0.042 0.000 1.162 125 A HN -0.049 8.141 8.150 0.067 0.000 0.585 126 N N 1.323 119.998 118.700 -0.042 0.000 2.493 126 N HA 0.088 nan 4.740 nan 0.000 0.275 126 N C -0.405 175.078 175.510 -0.044 0.000 1.186 126 N CA -0.401 52.616 53.050 -0.055 0.000 0.978 126 N CB 1.630 40.084 38.487 -0.055 0.000 1.184 126 N HN -0.567 7.750 8.380 -0.017 0.053 0.487 127 K N -2.251 118.124 120.400 -0.042 0.000 3.365 127 K HA -0.386 nan 4.320 nan 0.000 0.291 127 K C -0.141 176.439 176.600 -0.034 0.000 1.295 127 K CA 1.779 58.047 56.287 -0.033 0.000 0.851 127 K CB -1.819 30.664 32.500 -0.028 0.000 1.406 127 K HN 0.737 8.959 8.250 -0.046 0.000 0.506 128 Q N -0.594 119.183 119.800 -0.039 0.000 2.033 128 Q HA -0.210 nan 4.340 nan 0.000 0.196 128 Q C 0.221 176.203 176.000 -0.030 0.000 0.970 128 Q CA 2.576 58.357 55.803 -0.036 0.000 0.828 128 Q CB -0.191 28.521 28.738 -0.044 0.000 0.895 128 Q HN 0.163 8.406 8.270 -0.044 0.000 0.440 129 D N -3.589 116.793 120.400 -0.030 0.000 2.411 129 D HA -0.169 nan 4.640 nan 0.000 0.226 129 D C -0.570 175.717 176.300 -0.020 0.000 0.988 129 D CA 0.252 54.237 54.000 -0.025 0.000 0.938 129 D CB -1.052 39.732 40.800 -0.026 0.000 0.883 129 D HN 0.131 8.480 8.370 -0.035 0.000 0.525 130 L N 0.127 121.338 121.223 -0.020 0.000 2.360 130 L HA 0.156 nan 4.340 nan 0.000 0.276 130 L C -0.705 176.157 176.870 -0.013 0.000 1.121 130 L CA -1.513 53.317 54.840 -0.016 0.000 0.845 130 L CB -0.130 41.919 42.059 -0.017 0.000 1.143 130 L HN -0.796 7.271 8.230 -0.023 0.149 0.452 131 P HA -0.211 nan 4.420 nan 0.000 0.217 131 P C -0.003 177.292 177.300 -0.007 0.000 1.148 131 P CA 1.943 65.038 63.100 -0.009 0.000 0.828 131 P CB 0.461 32.156 31.700 -0.008 0.000 0.783 132 N N -3.264 115.431 118.700 -0.008 0.000 2.092 132 N HA -0.137 nan 4.740 nan 0.000 0.189 132 N C 0.112 175.618 175.510 -0.007 0.000 1.040 132 N CA 1.121 54.167 53.050 -0.006 0.000 0.845 132 N CB 0.448 38.931 38.487 -0.006 0.000 1.017 132 N HN -0.151 8.199 8.380 -0.009 0.024 0.426 133 A N -1.477 121.338 122.820 -0.009 0.000 2.645 133 A HA -0.227 nan 4.320 nan 0.000 0.233 133 A C 0.187 177.766 177.584 -0.008 0.000 1.100 133 A CA 0.893 52.924 52.037 -0.010 0.000 0.793 133 A CB 0.189 19.179 19.000 -0.016 0.000 1.028 133 A HN -0.468 7.872 8.150 -0.011 -0.196 0.516 134 M N -1.389 118.207 119.600 -0.007 0.000 2.245 134 M HA -0.317 nan 4.480 nan 0.000 0.312 134 M C 0.379 176.677 176.300 -0.004 0.000 1.070 134 M CA 1.175 56.473 55.300 -0.003 0.000 1.162 134 M CB 0.709 33.309 32.600 -0.000 0.000 1.448 134 M HN 0.335 8.620 8.290 -0.009 0.000 0.446 135 N N 2.415 121.115 118.700 -0.000 0.000 2.267 135 N HA -0.177 nan 4.740 nan 0.000 0.226 135 N C 0.716 176.225 175.510 -0.001 0.000 1.314 135 N CA 0.401 53.451 53.050 -0.000 0.000 0.887 135 N CB 0.506 38.995 38.487 0.003 0.000 1.120 135 N HN -0.329 8.296 8.380 0.002 -0.244 0.440 136 A N -0.501 122.317 122.820 -0.003 0.000 1.903 136 A HA -0.319 nan 4.320 nan 0.000 0.219 136 A C 1.132 178.716 177.584 -0.000 0.000 1.191 136 A CA 2.966 54.999 52.037 -0.006 0.000 0.638 136 A CB -0.797 18.200 19.000 -0.006 0.000 0.823 136 A HN 0.456 8.605 8.150 -0.003 0.000 0.451 137 A N -3.798 119.029 122.820 0.013 0.000 1.854 137 A HA -0.139 nan 4.320 nan 0.000 0.214 137 A C 1.703 179.314 177.584 0.044 0.000 1.192 137 A CA 2.201 54.257 52.037 0.033 0.000 0.611 137 A CB 0.001 19.026 19.000 0.041 0.000 0.832 137 A HN -0.106 8.331 8.150 0.012 -0.279 0.442 138 E N -1.112 119.109 120.200 0.035 0.000 2.515 138 E HA -0.240 nan 4.350 nan 0.000 0.201 138 E C 2.362 178.976 176.600 0.023 0.000 1.071 138 E CA 1.786 58.209 56.400 0.038 0.000 0.880 138 E CB -0.759 28.956 29.700 0.026 0.000 0.828 138 E HN -0.643 7.947 8.360 0.026 -0.214 0.540 139 I N 0.985 121.559 120.570 0.006 0.000 2.163 139 I HA -0.341 nan 4.170 nan 0.000 0.243 139 I C 0.969 177.074 176.117 -0.020 0.000 1.085 139 I CA 2.477 63.769 61.300 -0.013 0.000 1.347 139 I CB -0.810 37.175 38.000 -0.026 0.000 1.044 139 I HN -0.498 7.511 8.210 0.006 0.205 0.408 140 T N -2.404 112.129 114.554 -0.035 0.000 3.312 140 T HA 0.169 nan 4.350 nan 0.000 0.251 140 T C -1.186 173.527 174.700 0.022 0.000 1.012 140 T CA 0.030 62.087 62.100 -0.072 0.000 0.925 140 T CB -0.681 68.042 68.868 -0.240 0.000 1.049 140 T HN -0.533 7.686 8.240 -0.034 0.000 0.583 141 D N 1.723 122.163 120.400 0.067 0.000 2.855 141 D HA 0.052 nan 4.640 nan 0.000 0.257 141 D C 1.072 177.403 176.300 0.052 0.000 1.542 141 D CA 1.312 55.374 54.000 0.103 0.000 1.164 141 D CB 1.296 42.149 40.800 0.089 0.000 1.004 141 D HN -0.431 7.754 8.370 0.037 0.207 0.293 142 K N -0.203 120.216 120.400 0.032 0.000 2.525 142 K HA -0.306 nan 4.320 nan 0.000 0.199 142 K C 1.029 177.640 176.600 0.017 0.000 1.047 142 K CA 1.906 58.205 56.287 0.019 0.000 0.930 142 K CB -0.950 31.558 32.500 0.013 0.000 0.763 142 K HN -0.285 7.984 8.250 0.032 0.000 0.492 143 L N -4.517 116.716 121.223 0.017 0.000 2.249 143 L HA 0.008 nan 4.340 nan 0.000 0.207 143 L C 1.406 178.285 176.870 0.015 0.000 1.090 143 L CA 0.317 55.166 54.840 0.015 0.000 0.802 143 L CB 0.482 42.540 42.059 -0.001 0.000 0.947 143 L HN -0.720 7.453 8.230 0.022 0.071 0.453 144 G N -2.494 106.313 108.800 0.011 0.000 2.175 144 G HA2 -0.381 nan 3.960 nan 0.000 0.244 144 G HA3 -0.381 nan 3.960 nan 0.000 0.244 144 G C -0.089 174.775 174.900 -0.060 0.000 0.982 144 G CA 0.961 46.056 45.100 -0.010 0.000 0.641 144 G HN 0.301 8.506 8.290 0.026 0.100 0.527 145 L N -1.946 119.231 121.223 -0.077 0.000 2.591 145 L HA -0.095 nan 4.340 nan 0.000 0.228 145 L C 0.818 177.584 176.870 -0.174 0.000 1.133 145 L CA 0.461 55.163 54.840 -0.231 0.000 0.880 145 L CB -0.858 41.102 42.059 -0.165 0.000 1.033 145 L HN -0.107 8.034 8.230 -0.033 0.070 0.450 146 H N -0.244 118.765 119.070 -0.102 0.000 2.465 146 H HA -0.154 nan 4.556 nan 0.000 0.289 146 H C 0.676 175.975 175.328 -0.048 0.000 1.022 146 H CA 2.632 58.660 56.048 -0.033 0.000 1.340 146 H CB 0.597 30.354 29.762 -0.008 0.000 1.437 146 H HN 0.248 8.503 8.280 0.085 0.076 0.539 147 S N -1.622 114.110 115.700 0.053 0.000 2.502 147 S HA -0.094 nan 4.470 nan 0.000 0.228 147 S C 0.068 174.635 174.600 -0.056 0.000 1.061 147 S CA 1.114 59.310 58.200 -0.007 0.000 0.935 147 S CB 0.817 64.006 63.200 -0.018 0.000 0.809 147 S HN -0.701 7.630 8.310 0.034 0.000 0.510 148 L N 3.091 124.238 121.223 -0.128 0.000 2.638 148 L HA -0.169 nan 4.340 nan 0.000 0.273 148 L C -0.284 176.419 176.870 -0.278 0.000 1.147 148 L CA 1.108 55.838 54.840 -0.183 0.000 0.941 148 L CB -0.439 41.480 42.059 -0.234 0.000 1.251 148 L HN -0.747 7.407 8.230 -0.127 0.000 0.479 149 R N 3.118 123.550 120.500 -0.114 0.000 3.151 149 R HA 0.270 nan 4.340 nan 0.000 0.231 149 R C 0.704 177.035 176.300 0.052 0.000 1.511 149 R CA -1.586 54.467 56.100 -0.079 0.000 1.047 149 R CB 1.211 31.455 30.300 -0.093 0.000 1.565 149 R HN 0.188 8.443 8.270 -0.025 0.000 0.513 150 H N -3.479 115.652 119.070 0.102 0.000 4.912 150 H HA -0.285 nan 4.556 nan 0.000 0.078 150 H C -0.148 175.255 175.328 0.124 0.000 0.572 150 H CA 2.108 58.217 56.048 0.103 0.000 1.083 150 H CB -0.966 28.828 29.762 0.053 0.000 0.482 150 H HN 0.226 8.449 8.280 -0.094 0.000 0.736 151 R N 2.225 122.841 120.500 0.193 0.000 2.679 151 R HA -0.099 nan 4.340 nan 0.000 0.268 151 R C -0.943 175.545 176.300 0.314 0.000 1.044 151 R CA -0.165 56.030 56.100 0.158 0.000 1.105 151 R CB 0.681 31.002 30.300 0.034 0.000 0.989 151 R HN -0.178 8.057 8.270 0.129 0.112 0.447 152 N N 5.114 123.984 118.700 0.283 0.000 2.431 152 N HA -0.029 nan 4.740 nan 0.000 0.265 152 N C -0.992 174.805 175.510 0.477 0.000 1.184 152 N CA 0.148 53.408 53.050 0.350 0.000 0.943 152 N CB -0.156 38.464 38.487 0.221 0.000 1.080 152 N HN 0.222 8.720 8.380 0.196 0.000 0.477 153 W N 1.672 123.095 121.300 0.205 0.000 2.874 153 W HA 0.535 nan 4.660 nan 0.000 0.403 153 W C -2.943 173.721 176.519 0.241 0.000 1.144 153 W CA -0.898 56.564 57.345 0.195 0.000 1.175 153 W CB 1.647 31.180 29.460 0.121 0.000 1.483 153 W HN -0.314 8.178 8.180 0.521 0.000 0.591 154 Y N -1.566 118.616 120.300 -0.197 0.000 2.457 154 Y HA 0.170 nan 4.550 nan 0.000 0.322 154 Y C -3.162 172.550 175.900 -0.315 0.000 1.218 154 Y CA 0.436 58.154 58.100 -0.637 0.000 1.116 154 Y CB 2.780 40.819 38.460 -0.702 0.000 1.335 154 Y HN -0.155 8.337 8.280 0.352 0.000 0.452 155 I N 6.975 126.944 120.570 -1.002 0.000 2.571 155 I HA 0.322 nan 4.170 nan 0.000 0.286 155 I C -2.901 172.787 176.117 -0.714 0.000 1.134 155 I CA -0.925 60.047 61.300 -0.546 0.000 1.052 155 I CB 2.177 40.090 38.000 -0.145 0.000 1.237 155 I HN 0.119 7.451 8.210 -1.464 0.000 0.435 156 Q N 9.976 129.472 119.800 -0.507 0.000 2.484 156 Q HA 0.252 nan 4.340 nan 0.000 0.285 156 Q C -1.836 174.045 176.000 -0.198 0.000 1.097 156 Q CA -1.860 53.723 55.803 -0.367 0.000 0.802 156 Q CB 3.692 32.215 28.738 -0.357 0.000 1.444 156 Q HN 0.202 8.280 8.270 -0.320 0.000 0.429 157 A N 1.169 123.892 122.820 -0.161 0.000 2.515 157 A HA -0.019 nan 4.320 nan 0.000 0.263 157 A C -0.891 176.601 177.584 -0.152 0.000 1.096 157 A CA 0.873 52.833 52.037 -0.128 0.000 0.769 157 A CB 0.193 19.133 19.000 -0.100 0.000 1.040 157 A HN 0.307 8.360 8.150 -0.161 0.000 0.505 158 T N -1.208 113.241 114.554 -0.175 0.000 2.756 158 T HA 0.089 nan 4.350 nan 0.000 0.290 158 T C -1.020 173.573 174.700 -0.179 0.000 0.985 158 T CA -1.719 60.223 62.100 -0.264 0.000 0.955 158 T CB 0.412 69.008 68.868 -0.452 0.000 0.930 158 T HN -0.267 7.889 8.240 -0.140 0.000 0.451 159 C N 8.325 127.533 119.300 -0.153 0.000 2.301 159 C HA 0.389 nan 4.460 nan 0.000 0.313 159 C C -0.002 174.939 174.990 -0.082 0.000 1.121 159 C CA -1.776 57.186 59.018 -0.094 0.000 1.507 159 C CB -0.385 27.315 27.740 -0.067 0.000 1.975 159 C HN 0.420 8.412 8.230 -0.165 0.138 0.425 160 A N 6.572 129.350 122.820 -0.071 0.000 1.898 160 A HA -0.287 nan 4.320 nan 0.000 0.216 160 A C 1.098 178.689 177.584 0.011 0.000 1.181 160 A CA 3.432 55.451 52.037 -0.029 0.000 0.620 160 A CB -0.385 18.612 19.000 -0.004 0.000 0.819 160 A HN 0.671 8.777 8.150 -0.073 0.000 0.442 161 T N -2.869 111.689 114.554 0.007 0.000 2.570 161 T HA -0.430 nan 4.350 nan 0.000 0.266 161 T C 2.511 177.227 174.700 0.027 0.000 1.071 161 T CA 3.237 65.350 62.100 0.022 0.000 1.172 161 T CB -1.041 67.830 68.868 0.005 0.000 0.864 161 T HN 0.216 8.451 8.240 -0.008 0.000 0.421 162 S N 2.415 118.119 115.700 0.006 0.000 2.345 162 S HA -0.247 nan 4.470 nan 0.000 0.220 162 S C 1.800 176.404 174.600 0.008 0.000 1.031 162 S CA 1.946 60.149 58.200 0.004 0.000 0.996 162 S CB 0.756 63.949 63.200 -0.011 0.000 0.882 162 S HN -0.449 7.857 8.310 -0.007 0.000 0.445 163 G N 0.795 109.593 108.800 -0.003 0.000 2.738 163 G HA2 -0.234 nan 3.960 nan 0.000 0.195 163 G HA3 -0.234 nan 3.960 nan 0.000 0.195 163 G C -1.441 173.452 174.900 -0.011 0.000 1.001 163 G CA -0.600 44.504 45.100 0.006 0.000 0.759 163 G HN -0.032 8.247 8.290 -0.018 0.000 0.494 164 D N 1.682 122.063 120.400 -0.031 0.000 2.364 164 D HA -0.236 nan 4.640 nan 0.000 0.236 164 D C 1.884 178.124 176.300 -0.100 0.000 1.221 164 D CA 2.017 55.991 54.000 -0.044 0.000 0.891 164 D CB 0.456 41.226 40.800 -0.050 0.000 1.190 164 D HN -0.719 7.633 8.370 -0.030 0.000 0.449 165 G N 2.354 111.095 108.800 -0.099 0.000 2.609 165 G HA2 -0.489 nan 3.960 nan 0.000 0.235 165 G HA3 -0.489 nan 3.960 nan 0.000 0.235 165 G C 0.941 175.650 174.900 -0.320 0.000 1.177 165 G CA 1.658 46.626 45.100 -0.219 0.000 0.707 165 G HN 0.093 8.491 8.290 -0.042 -0.133 0.513 166 L N 2.386 123.443 121.223 -0.277 0.000 2.046 166 L HA -0.360 nan 4.340 nan 0.000 0.208 166 L C 0.793 177.741 176.870 0.129 0.000 1.077 166 L CA 2.721 57.459 54.840 -0.170 0.000 0.747 166 L CB -0.213 41.827 42.059 -0.031 0.000 0.896 166 L HN -0.553 7.440 8.230 -0.195 0.120 0.432 167 Y N -0.836 119.488 120.300 0.039 0.000 2.036 167 Y HA -0.644 nan 4.550 nan 0.000 0.273 167 Y C 1.298 177.289 175.900 0.152 0.000 1.135 167 Y CA 4.861 63.016 58.100 0.092 0.000 1.106 167 Y CB -0.159 38.333 38.460 0.054 0.000 0.976 167 Y HN -0.607 7.802 8.280 0.214 0.000 0.483 168 E N -1.983 118.437 120.200 0.368 0.000 2.147 168 E HA -0.508 nan 4.350 nan 0.000 0.199 168 E C 2.545 179.362 176.600 0.361 0.000 1.005 168 E CA 3.616 60.217 56.400 0.334 0.000 0.810 168 E CB -1.037 28.851 29.700 0.313 0.000 0.736 168 E HN 0.242 8.847 8.360 0.408 0.000 0.460 169 G N -0.851 108.225 108.800 0.459 0.000 2.434 169 G HA2 -0.256 nan 3.960 nan 0.000 0.214 169 G HA3 -0.256 nan 3.960 nan 0.000 0.214 169 G C 0.974 176.119 174.900 0.409 0.000 1.202 169 G CA 1.737 47.247 45.100 0.684 0.000 0.788 169 G HN -0.550 7.937 8.290 0.355 0.017 0.539 170 L N 1.295 122.721 121.223 0.338 0.000 2.012 170 L HA -0.527 nan 4.340 nan 0.000 0.210 170 L C 1.817 178.718 176.870 0.051 0.000 1.073 170 L CA 3.073 58.018 54.840 0.176 0.000 0.748 170 L CB -0.432 41.713 42.059 0.144 0.000 0.891 170 L HN -0.018 8.451 8.230 0.398 0.000 0.431 171 D N -1.306 119.060 120.400 -0.058 0.000 2.092 171 D HA -0.331 nan 4.640 nan 0.000 0.193 171 D C 1.506 177.792 176.300 -0.022 0.000 0.994 171 D CA 3.754 57.684 54.000 -0.116 0.000 0.828 171 D CB -0.019 40.626 40.800 -0.259 0.000 0.963 171 D HN -0.232 8.072 8.370 -0.110 0.000 0.450 172 W N 0.214 121.408 121.300 -0.177 0.000 2.317 172 W HA -0.410 nan 4.660 nan 0.000 0.318 172 W C 1.935 178.318 176.519 -0.227 0.000 1.227 172 W CA 4.349 61.520 57.345 -0.289 0.000 1.269 172 W CB 0.089 29.157 29.460 -0.652 0.000 1.155 172 W HN -0.485 7.807 8.180 0.187 0.000 0.484 173 L N -1.428 119.865 121.223 0.116 0.000 1.970 173 L HA -0.569 nan 4.340 nan 0.000 0.212 173 L C 1.691 178.528 176.870 -0.055 0.000 1.071 173 L CA 3.680 58.553 54.840 0.055 0.000 0.751 173 L CB -0.543 41.577 42.059 0.102 0.000 0.889 173 L HN -0.050 8.301 8.230 0.202 0.000 0.432 174 S N -1.282 114.396 115.700 -0.037 0.000 2.369 174 S HA -0.550 nan 4.470 nan 0.000 0.225 174 S C 2.230 176.762 174.600 -0.114 0.000 1.043 174 S CA 3.782 61.946 58.200 -0.059 0.000 1.074 174 S CB -0.444 62.724 63.200 -0.053 0.000 0.962 174 S HN 0.006 8.316 8.310 -0.001 0.000 0.433 175 N N 1.052 119.653 118.700 -0.165 0.000 2.043 175 N HA -0.344 nan 4.740 nan 0.000 0.193 175 N C 2.581 177.930 175.510 -0.268 0.000 1.037 175 N CA 3.130 56.053 53.050 -0.212 0.000 0.851 175 N CB -0.492 37.841 38.487 -0.257 0.000 1.027 175 N HN -0.074 8.214 8.380 -0.154 0.000 0.422 176 Q N -0.093 119.466 119.800 -0.402 0.000 2.014 176 Q HA -0.323 nan 4.340 nan 0.000 0.207 176 Q C 2.549 178.413 176.000 -0.227 0.000 0.993 176 Q CA 2.873 58.418 55.803 -0.430 0.000 0.850 176 Q CB -0.427 27.943 28.738 -0.613 0.000 0.916 176 Q HN 0.069 8.064 8.270 -0.458 0.000 0.417 177 L N -1.057 120.074 121.223 -0.154 0.000 1.990 177 L HA -0.439 nan 4.340 nan 0.000 0.213 177 L C 2.407 179.232 176.870 -0.076 0.000 1.072 177 L CA 3.128 57.920 54.840 -0.081 0.000 0.755 177 L CB -0.662 41.372 42.059 -0.042 0.000 0.889 177 L HN 0.158 8.293 8.230 -0.158 0.000 0.432 178 R N -1.631 118.819 120.500 -0.083 0.000 2.096 178 R HA -0.311 nan 4.340 nan 0.000 0.235 178 R C 1.992 178.247 176.300 -0.076 0.000 1.127 178 R CA 2.822 58.880 56.100 -0.069 0.000 0.968 178 R CB -0.108 30.151 30.300 -0.070 0.000 0.861 178 R HN -0.381 7.832 8.270 -0.095 0.000 0.440 179 N N -1.283 117.355 118.700 -0.105 0.000 2.250 179 N HA -0.065 nan 4.740 nan 0.000 0.181 179 N C 1.721 177.178 175.510 -0.088 0.000 1.017 179 N CA 1.718 54.706 53.050 -0.102 0.000 0.866 179 N CB 0.040 38.444 38.487 -0.139 0.000 0.985 179 N HN -0.129 8.073 8.380 -0.132 0.100 0.429 180 Q N -1.364 118.378 119.800 -0.097 0.000 2.152 180 Q HA -0.279 nan 4.340 nan 0.000 0.206 180 Q C 0.485 176.459 176.000 -0.044 0.000 0.985 180 Q CA 2.531 58.290 55.803 -0.072 0.000 0.863 180 Q CB 0.470 29.167 28.738 -0.068 0.000 0.904 180 Q HN 0.331 8.426 8.270 -0.116 0.106 0.422 181 K N 0.000 120.377 120.400 -0.039 0.000 2.780 181 K HA 0.000 nan 4.320 nan 0.000 0.191 181 K CA 0.000 56.272 56.287 -0.025 0.000 0.838 181 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 181 K HN 0.000 8.207 8.250 -0.047 0.015 0.543