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 2o4i_1_B DATA FIRST_RESID 9 DATA SEQUENCE GHMQTLIFLD LEATGLPSSR PEVTELCLLA VHRRALENTS ISQGHPPPVP DATA SEQUENCE RPPRVVDKLS LCIAPGKACS PGASEITGLS KAELEVQGRQ RFDDNLAILL DATA SEQUENCE RAFLQRQPQP CCLVAHNGDR YDFPLLQTEL ARLSTPSPLD GTFCVDSIAA DATA SEQUENCE LKALEQAXXX XXXXXRKSYS LGSIYTRLYW QAPTDSATAE GDVLTLLSIC DATA SEQUENCE QWKPQALLQW VDEHARPFST VKPMYG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 9 G C 0.000 174.830 174.900 -0.116 0.000 0.946 9 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 10 H N -0.209 118.744 119.070 -0.196 0.000 3.098 10 H HA 0.276 4.829 4.556 -0.005 0.000 0.293 10 H C -0.568 174.647 175.328 -0.189 0.000 1.231 10 H CA -0.843 55.104 56.048 -0.169 0.000 1.592 10 H CB 0.825 30.523 29.762 -0.107 0.000 2.251 10 H HN 0.063 nan 8.280 nan 0.000 0.415 11 M N 3.233 122.768 119.600 -0.108 0.000 2.146 11 M HA 0.132 4.609 4.480 -0.005 0.000 0.352 11 M C 0.787 177.027 176.300 -0.101 0.000 1.343 11 M CA -0.050 55.169 55.300 -0.136 0.000 1.115 11 M CB 1.314 33.817 32.600 -0.163 0.000 1.657 11 M HN 0.705 nan 8.290 nan 0.000 0.471 12 Q N 1.221 120.957 119.800 -0.107 0.000 2.373 12 Q HA 0.168 4.505 4.340 -0.005 0.000 0.210 12 Q C -0.146 175.700 176.000 -0.257 0.000 0.913 12 Q CA 0.837 56.531 55.803 -0.183 0.000 0.911 12 Q CB 0.681 29.386 28.738 -0.055 0.000 1.040 12 Q HN 0.656 nan 8.270 nan 0.000 0.521 13 T N 1.225 115.708 114.554 -0.118 0.000 3.031 13 T HA 0.461 4.808 4.350 -0.005 0.000 0.305 13 T C -0.469 174.180 174.700 -0.085 0.000 0.985 13 T CA -0.434 61.621 62.100 -0.074 0.000 1.008 13 T CB 1.251 70.118 68.868 -0.002 0.000 1.005 13 T HN -0.024 nan 8.240 nan 0.000 0.444 14 L N 4.086 125.233 121.223 -0.127 0.000 2.278 14 L HA 0.507 4.844 4.340 -0.005 0.000 0.287 14 L C -0.080 176.591 176.870 -0.331 0.000 1.072 14 L CA -0.601 54.081 54.840 -0.265 0.000 0.819 14 L CB 0.587 42.406 42.059 -0.400 0.000 1.176 14 L HN 0.550 nan 8.230 nan 0.000 0.435 15 I N 4.062 124.498 120.570 -0.224 0.000 2.291 15 I HA 0.186 4.353 4.170 -0.005 0.000 0.290 15 I C -0.390 175.673 176.117 -0.089 0.000 1.050 15 I CA -0.356 60.903 61.300 -0.069 0.000 1.245 15 I CB 0.449 38.483 38.000 0.058 0.000 1.405 15 I HN 0.354 nan 8.210 nan 0.000 0.478 16 F N 7.056 127.105 119.950 0.164 0.000 2.472 16 F HA 0.262 4.786 4.527 -0.004 0.000 0.364 16 F C 0.189 176.082 175.800 0.154 0.000 1.090 16 F CA -0.093 58.004 58.000 0.162 0.000 1.188 16 F CB 0.476 39.557 39.000 0.135 0.000 1.105 16 F HN 0.296 nan 8.300 nan 0.000 0.536 17 L N 3.836 125.252 121.223 0.322 0.000 2.362 17 L HA 0.640 4.977 4.340 -0.005 0.000 0.271 17 L C -1.547 175.452 176.870 0.214 0.000 1.002 17 L CA -0.393 54.595 54.840 0.247 0.000 0.818 17 L CB 1.914 44.133 42.059 0.267 0.000 1.298 17 L HN 0.680 nan 8.230 nan 0.000 0.420 18 D N 3.071 123.569 120.400 0.165 0.000 2.803 18 D HA 0.555 5.192 4.640 -0.005 0.000 0.218 18 D C -1.695 174.683 176.300 0.130 0.000 1.245 18 D CA -0.295 53.788 54.000 0.139 0.000 0.821 18 D CB 1.778 42.643 40.800 0.110 0.000 1.626 18 D HN 0.466 nan 8.370 nan 0.000 0.487 19 L N 1.857 123.172 121.223 0.152 0.000 2.354 19 L HA 0.618 4.955 4.340 -0.005 0.000 0.269 19 L C -0.216 176.753 176.870 0.165 0.000 1.005 19 L CA -0.995 53.940 54.840 0.158 0.000 0.819 19 L CB 1.966 44.130 42.059 0.175 0.000 1.311 19 L HN 0.293 nan 8.230 nan 0.000 0.423 20 E N 1.717 121.996 120.200 0.131 0.000 2.171 20 E HA 0.739 5.086 4.350 -0.005 0.000 0.271 20 E C -0.791 175.887 176.600 0.131 0.000 0.916 20 E CA -0.402 56.069 56.400 0.118 0.000 0.774 20 E CB 2.534 32.276 29.700 0.071 0.000 1.128 20 E HN 0.682 nan 8.360 nan 0.000 0.403 21 A N 0.969 123.882 122.820 0.154 0.000 2.443 21 A HA 0.534 4.851 4.320 -0.005 0.000 0.278 21 A C 0.910 178.557 177.584 0.105 0.000 1.252 21 A CA -0.102 52.018 52.037 0.137 0.000 0.816 21 A CB 0.673 19.785 19.000 0.186 0.000 1.369 21 A HN 0.564 nan 8.150 nan 0.000 0.446 22 T N -2.958 111.644 114.554 0.081 0.000 3.055 22 T HA 0.455 4.802 4.350 -0.005 0.000 0.265 22 T C 0.881 175.620 174.700 0.065 0.000 1.111 22 T CA 1.207 63.342 62.100 0.059 0.000 1.118 22 T CB -0.232 68.658 68.868 0.037 0.000 0.909 22 T HN 2.080 nan 8.240 nan 0.000 0.501 23 G N 0.087 108.948 108.800 0.102 0.000 2.341 23 G HA2 0.479 4.436 3.960 -0.005 0.000 0.299 23 G HA3 0.479 4.436 3.960 -0.005 0.000 0.299 23 G C -1.564 173.447 174.900 0.185 0.000 1.274 23 G CA -1.121 44.042 45.100 0.105 0.000 0.853 23 G HN 0.302 nan 8.290 nan 0.000 0.493 24 L N 0.892 122.207 121.223 0.153 0.000 2.466 24 L HA 0.270 4.607 4.340 -0.005 0.000 0.257 24 L C -1.158 175.852 176.870 0.234 0.000 1.189 24 L CA -1.549 53.420 54.840 0.215 0.000 0.813 24 L CB 1.317 43.445 42.059 0.116 0.000 1.118 24 L HN 0.321 nan 8.230 nan 0.000 0.471 25 P HA -0.183 nan 4.420 nan 0.000 0.216 25 P C 1.528 178.986 177.300 0.264 0.000 1.150 25 P CA 1.462 64.701 63.100 0.231 0.000 0.843 25 P CB 0.068 31.876 31.700 0.179 0.000 0.787 26 S N -0.719 115.092 115.700 0.186 0.000 2.442 26 S HA -0.128 4.339 4.470 -0.005 0.000 0.236 26 S C 1.834 176.483 174.600 0.081 0.000 1.007 26 S CA 1.433 59.725 58.200 0.154 0.000 0.965 26 S CB -1.482 61.778 63.200 0.099 0.000 0.773 26 S HN 0.284 nan 8.310 nan 0.000 0.504 27 S N 0.826 116.564 115.700 0.063 0.000 2.575 27 S HA 0.265 4.732 4.470 -0.005 0.000 0.215 27 S C 0.592 175.159 174.600 -0.055 0.000 0.966 27 S CA -0.169 58.033 58.200 0.004 0.000 0.911 27 S CB -0.602 62.613 63.200 0.025 0.000 0.780 27 S HN 0.561 nan 8.310 nan 0.000 0.514 28 R N 1.152 121.604 120.500 -0.080 0.000 3.084 28 R HA -0.094 4.243 4.340 -0.005 0.000 0.258 28 R C -2.703 173.553 176.300 -0.073 0.000 0.914 28 R CA 0.447 56.430 56.100 -0.196 0.000 0.646 28 R CB -1.296 28.747 30.300 -0.428 0.000 1.330 28 R HN 0.405 nan 8.270 nan 0.000 0.465 29 P HA 0.191 nan 4.420 nan 0.000 0.278 29 P C -0.848 176.435 177.300 -0.029 0.000 1.266 29 P CA -0.097 63.004 63.100 0.002 0.000 0.807 29 P CB 0.802 32.532 31.700 0.050 0.000 1.094 30 E N -0.673 119.517 120.200 -0.016 0.000 2.317 30 E HA 0.359 4.706 4.350 -0.005 0.000 0.270 30 E C -0.879 175.724 176.600 0.005 0.000 0.885 30 E CA -1.224 55.155 56.400 -0.034 0.000 0.760 30 E CB 2.182 31.871 29.700 -0.019 0.000 1.227 30 E HN 0.064 nan 8.360 nan 0.000 0.434 31 V N 2.387 122.301 119.914 -0.001 0.000 2.521 31 V HA -0.029 4.088 4.120 -0.005 0.000 0.286 31 V C 1.342 177.506 176.094 0.118 0.000 1.034 31 V CA 0.869 63.216 62.300 0.078 0.000 1.045 31 V CB 0.716 32.620 31.823 0.135 0.000 0.974 31 V HN 0.966 nan 8.190 nan 0.000 0.480 32 T N 0.850 115.464 114.554 0.100 0.000 3.015 32 T HA 0.238 4.585 4.350 -0.005 0.000 0.250 32 T C 0.390 175.137 174.700 0.079 0.000 1.057 32 T CA 0.132 62.282 62.100 0.083 0.000 1.066 32 T CB 0.486 69.392 68.868 0.063 0.000 0.959 32 T HN 0.652 nan 8.240 nan 0.000 0.488 33 E N 0.231 120.484 120.200 0.089 0.000 2.378 33 E HA 0.484 4.831 4.350 -0.005 0.000 0.283 33 E C -2.129 174.522 176.600 0.086 0.000 0.979 33 E CA -1.005 55.437 56.400 0.070 0.000 0.795 33 E CB 2.027 31.756 29.700 0.047 0.000 1.221 33 E HN 0.288 nan 8.360 nan 0.000 0.428 34 L N 0.858 122.120 121.223 0.066 0.000 2.376 34 L HA 0.909 5.246 4.340 -0.005 0.000 0.258 34 L C -1.535 175.351 176.870 0.026 0.000 1.013 34 L CA -0.792 54.090 54.840 0.069 0.000 0.822 34 L CB 1.959 44.075 42.059 0.094 0.000 1.388 34 L HN 0.577 nan 8.230 nan 0.000 0.413 35 C N 2.655 121.977 119.300 0.036 0.000 2.607 35 C HA 0.804 5.261 4.460 -0.005 0.000 0.350 35 C C -1.207 173.806 174.990 0.040 0.000 1.101 35 C CA -0.330 58.695 59.018 0.011 0.000 1.282 35 C CB 0.449 28.204 27.740 0.024 0.000 1.825 35 C HN 0.856 nan 8.230 nan 0.000 0.460 36 L N 5.295 126.509 121.223 -0.016 0.000 2.325 36 L HA 0.773 5.110 4.340 -0.005 0.000 0.278 36 L C -0.377 176.573 176.870 0.132 0.000 1.023 36 L CA -0.293 54.585 54.840 0.064 0.000 0.811 36 L CB 1.692 43.759 42.059 0.013 0.000 1.249 36 L HN 0.619 nan 8.230 nan 0.000 0.431 37 L N 3.165 124.550 121.223 0.270 0.000 2.485 37 L HA 0.729 5.067 4.340 -0.005 0.000 0.260 37 L C -0.410 176.691 176.870 0.384 0.000 0.998 37 L CA -0.255 54.779 54.840 0.322 0.000 0.883 37 L CB 1.096 43.328 42.059 0.287 0.000 1.196 37 L HN 0.645 nan 8.230 nan 0.000 0.443 38 A N 4.248 127.283 122.820 0.359 0.000 2.366 38 A HA 0.728 5.045 4.320 -0.005 0.000 0.272 38 A C -0.741 176.966 177.584 0.206 0.000 1.135 38 A CA -0.240 51.928 52.037 0.219 0.000 0.804 38 A CB 0.583 19.628 19.000 0.074 0.000 1.064 38 A HN 0.517 nan 8.150 nan 0.000 0.499 39 V N 3.808 123.834 119.914 0.186 0.000 2.733 39 V HA 0.226 4.343 4.120 -0.005 0.000 0.306 39 V C 0.053 176.242 176.094 0.159 0.000 1.084 39 V CA -0.742 61.686 62.300 0.213 0.000 0.905 39 V CB 1.647 33.679 31.823 0.347 0.000 1.010 39 V HN 1.043 nan 8.190 nan 0.000 0.424 40 H N 4.075 123.186 119.070 0.067 0.000 2.771 40 H HA 0.176 4.729 4.556 -0.005 0.000 0.364 40 H C 1.393 176.754 175.328 0.055 0.000 1.133 40 H CA 0.569 56.641 56.048 0.040 0.000 1.423 40 H CB 1.133 30.911 29.762 0.027 0.000 1.425 40 H HN 0.759 nan 8.280 nan 0.000 0.606 41 R N 3.200 123.388 120.500 -0.521 0.000 2.112 41 R HA -0.202 4.136 4.340 -0.005 0.000 0.242 41 R C 2.183 178.453 176.300 -0.051 0.000 1.137 41 R CA 2.335 58.272 56.100 -0.271 0.000 0.944 41 R CB -0.232 29.857 30.300 -0.351 0.000 0.857 41 R HN 0.756 nan 8.270 nan 0.000 0.435 42 R N 0.010 120.552 120.500 0.070 0.000 2.280 42 R HA 0.068 4.405 4.340 -0.005 0.000 0.207 42 R C 1.862 178.257 176.300 0.157 0.000 1.043 42 R CA 0.998 57.196 56.100 0.164 0.000 1.006 42 R CB -0.205 30.229 30.300 0.223 0.000 0.885 42 R HN 0.287 nan 8.270 nan 0.000 0.467 43 A N 2.020 124.952 122.820 0.187 0.000 1.898 43 A HA -0.039 4.278 4.320 -0.005 0.000 0.216 43 A C 2.224 179.880 177.584 0.120 0.000 1.181 43 A CA 0.970 53.093 52.037 0.144 0.000 0.620 43 A CB -0.387 18.712 19.000 0.165 0.000 0.819 43 A HN 0.310 nan 8.150 nan 0.000 0.442 44 L N -0.835 120.465 121.223 0.128 0.000 2.072 44 L HA -0.158 4.179 4.340 -0.005 0.000 0.205 44 L C 2.595 179.520 176.870 0.092 0.000 1.079 44 L CA 1.388 56.304 54.840 0.126 0.000 0.752 44 L CB -0.596 41.557 42.059 0.156 0.000 0.906 44 L HN 0.454 nan 8.230 nan 0.000 0.436 45 E N 0.224 120.470 120.200 0.077 0.000 2.085 45 E HA -0.169 4.178 4.350 -0.005 0.000 0.194 45 E C 0.404 177.034 176.600 0.050 0.000 0.994 45 E CA 0.800 57.234 56.400 0.057 0.000 0.801 45 E CB -0.131 29.599 29.700 0.050 0.000 0.743 45 E HN 0.425 nan 8.360 nan 0.000 0.453 46 N N 1.726 120.461 118.700 0.057 0.000 3.050 46 N HA 0.066 4.803 4.740 -0.005 0.000 0.289 46 N C -1.052 174.486 175.510 0.047 0.000 1.209 46 N CA 0.474 53.552 53.050 0.047 0.000 1.154 46 N CB 0.852 39.368 38.487 0.048 0.000 1.444 46 N HN -0.047 nan 8.380 nan 0.000 0.529 47 T N -0.802 113.777 114.554 0.042 0.000 2.923 47 T HA 0.266 4.613 4.350 -0.005 0.000 0.311 47 T C -0.079 174.638 174.700 0.028 0.000 1.183 47 T CA -0.578 61.547 62.100 0.041 0.000 1.020 47 T CB 1.663 70.567 68.868 0.060 0.000 1.165 47 T HN -0.007 nan 8.240 nan 0.000 0.482 48 S N 1.825 117.540 115.700 0.025 0.000 2.533 48 S HA 0.276 4.743 4.470 -0.005 0.000 0.282 48 S C 0.579 175.187 174.600 0.012 0.000 1.304 48 S CA -0.507 57.701 58.200 0.013 0.000 1.063 48 S CB -0.197 63.010 63.200 0.012 0.000 0.881 48 S HN 0.442 nan 8.310 nan 0.000 0.493 49 I N 3.150 123.710 120.570 -0.015 0.000 2.587 49 I HA -0.021 4.146 4.170 -0.005 0.000 0.284 49 I C 0.595 176.690 176.117 -0.037 0.000 1.134 49 I CA 0.024 61.294 61.300 -0.051 0.000 1.410 49 I CB 0.388 38.341 38.000 -0.080 0.000 1.392 49 I HN 0.486 nan 8.210 nan 0.000 0.545 50 S N 7.439 123.132 115.700 -0.012 0.000 2.519 50 S HA 0.080 4.547 4.470 -0.005 0.000 0.310 50 S C -0.008 174.589 174.600 -0.004 0.000 1.201 50 S CA -0.269 57.976 58.200 0.075 0.000 1.179 50 S CB -0.226 63.159 63.200 0.309 0.000 1.104 50 S HN 0.501 nan 8.310 nan 0.000 0.527 51 Q N 1.176 120.947 119.800 -0.048 0.000 2.359 51 Q HA 0.738 5.075 4.340 -0.005 0.000 0.275 51 Q C 0.241 176.131 176.000 -0.184 0.000 1.082 51 Q CA -0.867 54.859 55.803 -0.128 0.000 0.849 51 Q CB 2.207 30.876 28.738 -0.114 0.000 1.377 51 Q HN 0.831 nan 8.270 nan 0.000 0.452 52 G N 0.977 109.574 108.800 -0.338 0.000 2.663 52 G HA2 -0.121 3.836 3.960 -0.005 0.000 0.686 52 G HA3 -0.121 3.836 3.960 -0.005 0.000 0.686 52 G C -1.437 173.145 174.900 -0.531 0.000 1.246 52 G CA -0.918 43.962 45.100 -0.366 0.000 0.795 52 G HN 0.603 nan 8.290 nan 0.000 0.627 53 H N 1.579 120.549 119.070 -0.167 0.000 2.887 53 H HA 0.437 4.990 4.556 -0.005 0.000 0.300 53 H C -1.600 173.485 175.328 -0.405 0.000 1.038 53 H CA -0.812 55.060 56.048 -0.293 0.000 1.352 53 H CB 1.334 31.008 29.762 -0.147 0.000 1.473 53 H HN 0.676 nan 8.280 nan 0.000 0.503 54 P HA 0.235 nan 4.420 nan 0.000 0.276 54 P C -2.739 174.343 177.300 -0.363 0.000 1.244 54 P CA -1.483 61.145 63.100 -0.787 0.000 0.801 54 P CB 0.886 31.855 31.700 -1.218 0.000 1.006 55 P HA 0.272 nan 4.420 nan 0.000 0.277 55 P C -2.500 174.818 177.300 0.030 0.000 1.240 55 P CA -1.691 61.365 63.100 -0.072 0.000 0.798 55 P CB -0.309 31.409 31.700 0.031 0.000 0.979 56 P HA 0.076 nan 4.420 nan 0.000 0.277 56 P C -0.309 176.958 177.300 -0.055 0.000 1.240 56 P CA -0.196 62.897 63.100 -0.011 0.000 0.798 56 P CB 0.499 32.183 31.700 -0.027 0.000 0.979 57 V N 4.253 124.036 119.914 -0.219 0.000 2.485 57 V HA 0.061 4.178 4.120 -0.005 0.000 0.287 57 V C -1.712 174.230 176.094 -0.255 0.000 1.022 57 V CA -0.818 61.179 62.300 -0.505 0.000 1.067 57 V CB -0.439 31.156 31.823 -0.379 0.000 0.967 57 V HN 0.595 nan 8.190 nan 0.000 0.479 58 P HA 0.156 nan 4.420 nan 0.000 0.268 58 P C -0.078 177.184 177.300 -0.063 0.000 1.205 58 P CA -0.345 62.715 63.100 -0.067 0.000 0.771 58 P CB 0.419 32.126 31.700 0.010 0.000 0.858 59 R N 4.096 124.577 120.500 -0.032 0.000 2.489 59 R HA 0.164 4.501 4.340 -0.005 0.000 0.287 59 R C -2.103 174.189 176.300 -0.013 0.000 1.053 59 R CA -1.349 54.736 56.100 -0.024 0.000 1.036 59 R CB -0.234 30.059 30.300 -0.011 0.000 0.966 59 R HN 0.362 nan 8.270 nan 0.000 0.432 60 P HA 0.108 nan 4.420 nan 0.000 0.269 60 P C -2.438 174.873 177.300 0.019 0.000 1.215 60 P CA -0.947 62.150 63.100 -0.006 0.000 0.780 60 P CB 0.059 31.751 31.700 -0.014 0.000 0.898 61 P HA 0.177 nan 4.420 nan 0.000 0.272 61 P C 0.743 178.072 177.300 0.048 0.000 1.230 61 P CA -0.302 62.830 63.100 0.053 0.000 0.788 61 P CB 0.686 32.437 31.700 0.084 0.000 0.949 62 R N 1.937 122.461 120.500 0.041 0.000 2.064 62 R HA -0.011 4.326 4.340 -0.005 0.000 0.228 62 R C 0.083 176.407 176.300 0.041 0.000 1.144 62 R CA 1.423 57.544 56.100 0.034 0.000 0.932 62 R CB -1.093 29.221 30.300 0.025 0.000 0.833 62 R HN 0.287 nan 8.270 nan 0.000 0.429 63 V N 2.229 122.169 119.914 0.043 0.000 2.381 63 V HA 0.222 4.339 4.120 -0.005 0.000 0.257 63 V C -0.708 175.428 176.094 0.069 0.000 1.057 63 V CA -0.023 62.303 62.300 0.043 0.000 1.013 63 V CB 0.675 32.513 31.823 0.024 0.000 1.069 63 V HN 0.078 nan 8.190 nan 0.000 0.484 64 V N 4.132 124.091 119.914 0.076 0.000 2.697 64 V HA 0.361 4.478 4.120 -0.005 0.000 0.300 64 V C -0.924 175.243 176.094 0.121 0.000 1.115 64 V CA -0.999 61.366 62.300 0.109 0.000 0.912 64 V CB 2.313 34.206 31.823 0.116 0.000 1.024 64 V HN 0.690 nan 8.190 nan 0.000 0.431 65 D N 3.543 124.030 120.400 0.144 0.000 2.256 65 D HA 0.571 5.208 4.640 -0.005 0.000 0.250 65 D C -0.189 176.342 176.300 0.386 0.000 1.093 65 D CA -0.015 54.118 54.000 0.221 0.000 0.882 65 D CB 1.754 42.598 40.800 0.074 0.000 1.185 65 D HN 0.558 nan 8.370 nan 0.000 0.437 66 K N 1.639 122.251 120.400 0.352 0.000 2.469 66 K HA 0.641 4.958 4.320 -0.005 0.000 0.254 66 K C -1.980 174.611 176.600 -0.015 0.000 0.939 66 K CA -0.902 55.500 56.287 0.192 0.000 0.812 66 K CB 1.501 34.067 32.500 0.110 0.000 1.301 66 K HN 0.228 nan 8.250 nan 0.000 0.433 67 L N 2.336 123.424 121.223 -0.226 0.000 2.541 67 L HA 0.438 4.775 4.340 -0.005 0.000 0.266 67 L C -1.745 175.002 176.870 -0.204 0.000 0.966 67 L CA 0.078 54.709 54.840 -0.349 0.000 0.871 67 L CB 1.867 43.422 42.059 -0.840 0.000 1.232 67 L HN 0.562 nan 8.230 nan 0.000 0.408 68 S N 5.787 121.417 115.700 -0.117 0.000 2.498 68 S HA 0.874 5.341 4.470 -0.005 0.000 0.317 68 S C -1.039 173.522 174.600 -0.065 0.000 1.090 68 S CA -0.443 57.715 58.200 -0.069 0.000 1.089 68 S CB 0.486 63.665 63.200 -0.035 0.000 0.997 68 S HN 0.615 nan 8.310 nan 0.000 0.470 69 L N 3.686 124.875 121.223 -0.056 0.000 2.388 69 L HA 0.625 4.962 4.340 -0.005 0.000 0.264 69 L C -0.846 176.013 176.870 -0.020 0.000 0.998 69 L CA -0.896 53.915 54.840 -0.050 0.000 0.817 69 L CB 2.162 44.174 42.059 -0.079 0.000 1.338 69 L HN 0.590 nan 8.230 nan 0.000 0.414 70 C N 3.132 122.424 119.300 -0.014 0.000 2.358 70 C HA 0.696 5.153 4.460 -0.005 0.000 0.342 70 C C 0.068 175.063 174.990 0.009 0.000 1.234 70 C CA -0.565 58.456 59.018 0.005 0.000 1.969 70 C CB 0.504 28.246 27.740 0.004 0.000 2.346 70 C HN 0.488 nan 8.230 nan 0.000 0.525 71 I N 2.153 122.745 120.570 0.035 0.000 2.582 71 I HA 0.523 4.690 4.170 -0.005 0.000 0.292 71 I C 0.142 176.296 176.117 0.061 0.000 1.066 71 I CA -0.456 60.876 61.300 0.053 0.000 1.053 71 I CB 1.561 39.630 38.000 0.115 0.000 1.241 71 I HN 0.689 nan 8.210 nan 0.000 0.421 72 A N 7.520 130.373 122.820 0.055 0.000 2.309 72 A HA 0.648 4.965 4.320 -0.005 0.000 0.290 72 A C -2.436 175.188 177.584 0.065 0.000 1.206 72 A CA -1.312 50.755 52.037 0.049 0.000 0.850 72 A CB -0.281 18.740 19.000 0.035 0.000 1.118 72 A HN 0.388 nan 8.150 nan 0.000 0.523 73 P HA 0.217 nan 4.420 nan 0.000 0.279 73 P C 0.888 178.210 177.300 0.037 0.000 1.252 73 P CA -0.048 63.083 63.100 0.052 0.000 0.811 73 P CB 1.242 32.966 31.700 0.041 0.000 1.035 74 G N 1.291 110.109 108.800 0.030 0.000 2.650 74 G HA2 -0.039 3.918 3.960 -0.005 0.000 0.214 74 G HA3 -0.039 3.918 3.960 -0.005 0.000 0.214 74 G C 0.457 175.363 174.900 0.009 0.000 1.136 74 G CA 0.253 45.365 45.100 0.019 0.000 0.789 74 G HN 0.650 nan 8.290 nan 0.000 0.536 75 K N -1.324 119.080 120.400 0.007 0.000 2.466 75 K HA 0.787 5.104 4.320 -0.005 0.000 0.260 75 K C -0.613 175.992 176.600 0.007 0.000 1.011 75 K CA -0.852 55.436 56.287 0.002 0.000 0.871 75 K CB 1.663 34.157 32.500 -0.009 0.000 1.404 75 K HN -0.055 nan 8.250 nan 0.000 0.450 76 A N 0.812 123.635 122.820 0.005 0.000 2.386 76 A HA 0.356 4.673 4.320 -0.005 0.000 0.248 76 A C -0.191 177.399 177.584 0.011 0.000 1.082 76 A CA -0.585 51.457 52.037 0.008 0.000 0.789 76 A CB 0.006 19.009 19.000 0.005 0.000 1.025 76 A HN 0.746 nan 8.150 nan 0.000 0.490 77 C N 1.342 120.650 119.300 0.014 0.000 2.405 77 C HA 0.573 5.030 4.460 -0.005 0.000 0.365 77 C C 1.270 176.269 174.990 0.015 0.000 1.233 77 C CA -0.331 58.699 59.018 0.018 0.000 2.230 77 C CB 0.483 28.236 27.740 0.022 0.000 2.443 77 C HN 0.952 nan 8.230 nan 0.000 0.556 78 S N 2.337 118.047 115.700 0.018 0.000 2.585 78 S HA 0.199 4.666 4.470 -0.005 0.000 0.273 78 S C -1.966 172.641 174.600 0.012 0.000 1.339 78 S CA -0.655 57.553 58.200 0.014 0.000 1.028 78 S CB 0.423 63.633 63.200 0.017 0.000 0.906 78 S HN 0.589 nan 8.310 nan 0.000 0.528 79 P HA -0.029 nan 4.420 nan 0.000 0.216 79 P C 1.695 178.998 177.300 0.005 0.000 1.153 79 P CA 1.635 64.738 63.100 0.006 0.000 0.858 79 P CB -0.409 31.294 31.700 0.004 0.000 0.789 80 G N -0.202 108.601 108.800 0.005 0.000 2.402 80 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.216 80 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.216 80 G C 1.641 176.543 174.900 0.004 0.000 1.162 80 G CA 0.839 45.940 45.100 0.003 0.000 0.777 80 G HN 0.332 nan 8.290 nan 0.000 0.539 81 A N 0.752 123.578 122.820 0.010 0.000 1.929 81 A HA 0.099 4.416 4.320 -0.005 0.000 0.216 81 A C 2.671 180.264 177.584 0.014 0.000 1.176 81 A CA 2.053 54.098 52.037 0.014 0.000 0.628 81 A CB -0.433 18.584 19.000 0.029 0.000 0.816 81 A HN 0.289 nan 8.150 nan 0.000 0.444 82 S N -0.554 115.154 115.700 0.013 0.000 2.383 82 S HA -0.159 4.308 4.470 -0.005 0.000 0.227 82 S C 1.920 176.524 174.600 0.006 0.000 1.026 82 S CA 1.390 59.596 58.200 0.011 0.000 0.981 82 S CB -0.206 63.000 63.200 0.010 0.000 0.818 82 S HN 0.758 nan 8.310 nan 0.000 0.472 83 E N 1.311 121.513 120.200 0.003 0.000 2.028 83 E HA -0.129 4.218 4.350 -0.005 0.000 0.191 83 E C 2.162 178.760 176.600 -0.003 0.000 0.988 83 E CA 1.323 57.723 56.400 -0.000 0.000 0.799 83 E CB -0.227 29.472 29.700 -0.002 0.000 0.755 83 E HN 0.674 nan 8.360 nan 0.000 0.447 84 I N -0.348 120.220 120.570 -0.004 0.000 2.202 84 I HA -0.172 3.995 4.170 -0.005 0.000 0.242 84 I C 2.562 178.674 176.117 -0.007 0.000 1.091 84 I CA 1.860 63.154 61.300 -0.009 0.000 1.368 84 I CB -1.134 36.857 38.000 -0.014 0.000 1.058 84 I HN 0.096 nan 8.210 nan 0.000 0.410 85 T N -1.179 113.374 114.554 -0.001 0.000 2.985 85 T HA 0.196 4.543 4.350 -0.005 0.000 0.266 85 T C 1.702 176.404 174.700 0.003 0.000 1.076 85 T CA 0.695 62.797 62.100 0.003 0.000 1.135 85 T CB -0.650 68.226 68.868 0.013 0.000 0.890 85 T HN 0.908 nan 8.240 nan 0.000 0.480 86 G N 1.264 110.066 108.800 0.003 0.000 2.225 86 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.264 86 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.264 86 G C -0.240 174.664 174.900 0.006 0.000 1.060 86 G CA 0.334 45.436 45.100 0.003 0.000 0.833 86 G HN 0.671 nan 8.290 nan 0.000 0.498 87 L N -0.278 120.951 121.223 0.010 0.000 2.333 87 L HA 0.890 5.227 4.340 -0.005 0.000 0.263 87 L C 0.374 177.252 176.870 0.014 0.000 1.014 87 L CA -0.472 54.376 54.840 0.013 0.000 0.820 87 L CB 2.480 44.551 42.059 0.019 0.000 1.352 87 L HN 0.579 nan 8.230 nan 0.000 0.421 88 S N -0.909 114.799 115.700 0.015 0.000 2.570 88 S HA 0.298 4.765 4.470 -0.005 0.000 0.270 88 S C 0.033 174.643 174.600 0.016 0.000 1.149 88 S CA -0.870 57.339 58.200 0.015 0.000 0.837 88 S CB 2.136 65.342 63.200 0.011 0.000 1.124 88 S HN 0.687 nan 8.310 nan 0.000 0.465 89 K N 0.839 121.249 120.400 0.017 0.000 2.097 89 K HA -0.035 4.282 4.320 -0.005 0.000 0.206 89 K C 2.097 178.705 176.600 0.014 0.000 1.049 89 K CA 1.599 57.896 56.287 0.017 0.000 0.933 89 K CB -0.777 31.732 32.500 0.016 0.000 0.717 89 K HN 0.740 nan 8.250 nan 0.000 0.442 90 A N 1.038 123.864 122.820 0.011 0.000 1.883 90 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 90 A C 2.029 179.618 177.584 0.008 0.000 1.186 90 A CA 2.019 54.061 52.037 0.009 0.000 0.624 90 A CB -0.611 18.393 19.000 0.007 0.000 0.822 90 A HN 0.494 nan 8.150 nan 0.000 0.444 91 E N -0.011 120.194 120.200 0.009 0.000 2.072 91 E HA -0.052 4.295 4.350 -0.005 0.000 0.190 91 E C 1.845 178.450 176.600 0.009 0.000 0.982 91 E CA 0.992 57.397 56.400 0.008 0.000 0.803 91 E CB -0.360 29.344 29.700 0.008 0.000 0.755 91 E HN 0.584 nan 8.360 nan 0.000 0.453 92 L N 0.305 121.535 121.223 0.012 0.000 2.093 92 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 92 L C 2.376 179.253 176.870 0.012 0.000 1.085 92 L CA 1.473 56.322 54.840 0.014 0.000 0.755 92 L CB -0.346 41.725 42.059 0.020 0.000 0.904 92 L HN 0.176 nan 8.230 nan 0.000 0.435 93 E N -0.608 119.600 120.200 0.012 0.000 2.072 93 E HA -0.215 4.132 4.350 -0.005 0.000 0.191 93 E C 2.256 178.860 176.600 0.008 0.000 0.985 93 E CA 1.186 57.592 56.400 0.011 0.000 0.801 93 E CB -0.126 29.581 29.700 0.011 0.000 0.750 93 E HN 0.234 nan 8.360 nan 0.000 0.452 94 V N 1.143 121.061 119.914 0.007 0.000 2.626 94 V HA -0.216 3.901 4.120 -0.005 0.000 0.252 94 V C 1.522 177.619 176.094 0.004 0.000 1.067 94 V CA 1.695 63.998 62.300 0.005 0.000 1.081 94 V CB -0.131 31.695 31.823 0.005 0.000 0.686 94 V HN 0.253 nan 8.190 nan 0.000 0.468 95 Q N -0.274 119.528 119.800 0.004 0.000 2.365 95 Q HA 0.228 4.565 4.340 -0.005 0.000 0.203 95 Q C 1.390 177.391 176.000 0.002 0.000 0.929 95 Q CA 0.541 56.346 55.803 0.003 0.000 0.948 95 Q CB 0.449 29.189 28.738 0.003 0.000 1.043 95 Q HN 0.776 nan 8.270 nan 0.000 0.505 96 G N 2.059 110.861 108.800 0.003 0.000 2.176 96 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.252 96 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.252 96 G C -0.187 174.713 174.900 0.001 0.000 1.024 96 G CA -0.255 44.847 45.100 0.002 0.000 0.755 96 G HN 0.087 nan 8.290 nan 0.000 0.507 97 R N 0.516 121.018 120.500 0.003 0.000 2.401 97 R HA 0.277 4.614 4.340 -0.005 0.000 0.299 97 R C 1.027 177.331 176.300 0.006 0.000 1.064 97 R CA 0.006 56.108 56.100 0.003 0.000 1.000 97 R CB 0.440 30.745 30.300 0.008 0.000 0.973 97 R HN 0.655 nan 8.270 nan 0.000 0.438 98 Q N 2.130 121.929 119.800 -0.002 0.000 2.396 98 Q HA 0.189 4.526 4.340 -0.005 0.000 0.221 98 Q C 0.451 176.460 176.000 0.014 0.000 1.025 98 Q CA -0.529 55.275 55.803 0.001 0.000 0.946 98 Q CB 0.751 29.482 28.738 -0.013 0.000 1.224 98 Q HN 0.175 nan 8.270 nan 0.000 0.539 99 R N 0.215 120.732 120.500 0.029 0.000 2.747 99 R HA 0.118 4.455 4.340 -0.005 0.000 0.278 99 R C -0.200 176.150 176.300 0.084 0.000 1.153 99 R CA -0.245 55.896 56.100 0.069 0.000 1.206 99 R CB -0.082 30.262 30.300 0.074 0.000 1.161 99 R HN 0.564 nan 8.270 nan 0.000 0.589 100 F N 2.940 122.896 119.950 0.010 0.000 2.613 100 F HA -0.023 4.501 4.527 -0.006 0.000 0.341 100 F C 0.226 176.033 175.800 0.013 0.000 1.288 100 F CA -0.192 57.816 58.000 0.012 0.000 1.103 100 F CB -0.323 38.687 39.000 0.017 0.000 1.423 100 F HN 0.395 nan 8.300 nan 0.000 0.651 101 D N 1.496 121.881 120.400 -0.025 0.000 2.506 101 D HA 0.161 4.798 4.640 -0.005 0.000 0.254 101 D C 0.441 176.726 176.300 -0.025 0.000 1.089 101 D CA -0.708 53.301 54.000 0.016 0.000 1.050 101 D CB 0.530 41.328 40.800 -0.005 0.000 1.221 101 D HN 0.248 nan 8.370 nan 0.000 0.589 102 D N -0.856 119.548 120.400 0.008 0.000 2.178 102 D HA -0.149 4.488 4.640 -0.005 0.000 0.201 102 D C 1.403 177.685 176.300 -0.030 0.000 0.980 102 D CA 1.051 55.053 54.000 0.004 0.000 0.842 102 D CB -0.192 40.618 40.800 0.017 0.000 0.948 102 D HN 0.391 nan 8.370 nan 0.000 0.472 103 N N 0.013 118.688 118.700 -0.043 0.000 2.149 103 N HA -0.135 4.602 4.740 -0.005 0.000 0.188 103 N C 1.540 176.996 175.510 -0.090 0.000 1.019 103 N CA 0.497 53.515 53.050 -0.053 0.000 0.857 103 N CB -0.155 38.304 38.487 -0.047 0.000 0.997 103 N HN 0.095 nan 8.380 nan 0.000 0.426 104 L N 0.359 121.487 121.223 -0.159 0.000 2.083 104 L HA 0.086 4.423 4.340 -0.005 0.000 0.209 104 L C 2.039 178.790 176.870 -0.198 0.000 1.083 104 L CA 1.897 56.586 54.840 -0.251 0.000 0.752 104 L CB -1.173 40.576 42.059 -0.518 0.000 0.899 104 L HN 0.201 nan 8.230 nan 0.000 0.433 105 A N -0.332 122.403 122.820 -0.141 0.000 1.933 105 A HA -0.158 4.159 4.320 -0.005 0.000 0.218 105 A C 2.268 179.838 177.584 -0.023 0.000 1.175 105 A CA 1.970 53.977 52.037 -0.050 0.000 0.628 105 A CB -0.814 18.194 19.000 0.013 0.000 0.814 105 A HN 0.524 nan 8.150 nan 0.000 0.444 106 I N -1.024 119.531 120.570 -0.026 0.000 2.252 106 I HA -0.220 3.947 4.170 -0.005 0.000 0.245 106 I C 2.394 178.510 176.117 -0.001 0.000 1.102 106 I CA 1.051 62.346 61.300 -0.008 0.000 1.385 106 I CB -0.263 37.732 38.000 -0.009 0.000 1.064 106 I HN 0.347 nan 8.210 nan 0.000 0.414 107 L N 0.624 121.833 121.223 -0.022 0.000 2.083 107 L HA -0.186 4.151 4.340 -0.005 0.000 0.209 107 L C 2.284 179.170 176.870 0.027 0.000 1.083 107 L CA 1.810 56.644 54.840 -0.010 0.000 0.752 107 L CB -0.413 41.611 42.059 -0.057 0.000 0.899 107 L HN 0.137 nan 8.230 nan 0.000 0.433 108 L N -1.144 120.081 121.223 0.002 0.000 2.027 108 L HA -0.204 4.133 4.340 -0.005 0.000 0.206 108 L C 2.754 179.686 176.870 0.103 0.000 1.074 108 L CA 1.464 56.333 54.840 0.049 0.000 0.745 108 L CB -0.480 41.582 42.059 0.005 0.000 0.898 108 L HN 0.224 nan 8.230 nan 0.000 0.433 109 R N 0.063 120.595 120.500 0.055 0.000 2.081 109 R HA -0.158 4.179 4.340 -0.005 0.000 0.235 109 R C 2.329 178.662 176.300 0.055 0.000 1.131 109 R CA 1.402 57.529 56.100 0.045 0.000 0.960 109 R CB -0.239 30.076 30.300 0.025 0.000 0.856 109 R HN 0.357 nan 8.270 nan 0.000 0.436 110 A N -0.048 122.812 122.820 0.067 0.000 1.902 110 A HA -0.179 4.138 4.320 -0.005 0.000 0.217 110 A C 1.970 179.612 177.584 0.097 0.000 1.181 110 A CA 1.201 53.277 52.037 0.066 0.000 0.623 110 A CB -0.706 18.331 19.000 0.063 0.000 0.818 110 A HN 0.500 nan 8.150 nan 0.000 0.443 111 F N 0.400 120.345 119.950 -0.007 0.000 2.146 111 F HA -0.071 4.454 4.527 -0.004 0.000 0.298 111 F C 1.883 177.684 175.800 0.003 0.000 1.096 111 F CA 1.507 59.506 58.000 -0.001 0.000 1.275 111 F CB -0.248 38.751 39.000 -0.002 0.000 1.008 111 F HN 0.131 nan 8.300 nan 0.000 0.480 112 L N -0.052 121.214 121.223 0.072 0.000 2.046 112 L HA -0.255 4.082 4.340 -0.005 0.000 0.208 112 L C 2.595 179.418 176.870 -0.078 0.000 1.077 112 L CA 1.820 56.648 54.840 -0.020 0.000 0.747 112 L CB -0.838 41.242 42.059 0.036 0.000 0.896 112 L HN 0.228 nan 8.230 nan 0.000 0.432 113 Q N -0.049 119.725 119.800 -0.044 0.000 2.226 113 Q HA -0.194 4.143 4.340 -0.005 0.000 0.204 113 Q C 2.313 178.273 176.000 -0.067 0.000 0.975 113 Q CA 1.173 56.952 55.803 -0.039 0.000 0.866 113 Q CB 0.122 28.850 28.738 -0.016 0.000 0.915 113 Q HN 0.393 nan 8.270 nan 0.000 0.440 114 R N 0.033 120.463 120.500 -0.117 0.000 2.120 114 R HA -0.069 4.268 4.340 -0.005 0.000 0.234 114 R C 0.228 176.443 176.300 -0.140 0.000 1.123 114 R CA 0.596 56.615 56.100 -0.136 0.000 0.975 114 R CB 0.057 30.241 30.300 -0.194 0.000 0.866 114 R HN 0.274 nan 8.270 nan 0.000 0.446 115 Q N 1.348 121.042 119.800 -0.176 0.000 2.293 115 Q HA 0.205 4.542 4.340 -0.005 0.000 0.263 115 Q C -2.344 173.634 176.000 -0.036 0.000 1.002 115 Q CA -2.658 53.074 55.803 -0.118 0.000 0.910 115 Q CB 0.342 28.992 28.738 -0.147 0.000 1.185 115 Q HN -0.030 nan 8.270 nan 0.000 0.401 116 P HA -0.090 nan 4.420 nan 0.000 0.258 116 P C -0.259 177.063 177.300 0.038 0.000 1.172 116 P CA 0.467 63.593 63.100 0.045 0.000 0.762 116 P CB 0.445 32.219 31.700 0.123 0.000 0.764 117 Q N 4.652 124.471 119.800 0.032 0.000 2.354 117 Q HA 0.316 4.653 4.340 -0.005 0.000 0.244 117 Q C -2.063 173.963 176.000 0.044 0.000 0.969 117 Q CA -1.829 54.002 55.803 0.046 0.000 0.885 117 Q CB -0.448 28.321 28.738 0.052 0.000 1.241 117 Q HN 0.338 nan 8.270 nan 0.000 0.461 118 P HA 0.241 nan 4.420 nan 0.000 0.286 118 P C -0.866 176.471 177.300 0.062 0.000 1.269 118 P CA -0.359 62.805 63.100 0.107 0.000 0.787 118 P CB 0.630 32.393 31.700 0.106 0.000 0.920 119 C N 2.677 122.043 119.300 0.110 0.000 2.365 119 C HA 0.551 5.008 4.460 -0.005 0.000 0.351 119 C C 0.697 175.758 174.990 0.118 0.000 1.240 119 C CA -0.434 58.620 59.018 0.060 0.000 2.062 119 C CB 0.664 28.423 27.740 0.031 0.000 2.387 119 C HN 0.681 nan 8.230 nan 0.000 0.537 120 C N 5.076 124.399 119.300 0.039 0.000 2.340 120 C HA 0.629 5.086 4.460 -0.005 0.000 0.323 120 C C -0.181 174.814 174.990 0.009 0.000 1.260 120 C CA -0.586 58.471 59.018 0.065 0.000 1.464 120 C CB -0.927 26.824 27.740 0.018 0.000 2.156 120 C HN 0.909 nan 8.230 nan 0.000 0.476 121 L N 5.558 126.791 121.223 0.017 0.000 2.439 121 L HA 0.517 4.854 4.340 -0.005 0.000 0.269 121 L C -0.205 176.773 176.870 0.180 0.000 1.179 121 L CA -0.089 54.783 54.840 0.054 0.000 0.828 121 L CB 0.909 42.966 42.059 -0.004 0.000 1.106 121 L HN 0.427 nan 8.230 nan 0.000 0.467 122 V N 2.110 122.168 119.914 0.241 0.000 2.524 122 V HA 0.721 4.838 4.120 -0.005 0.000 0.297 122 V C -0.303 176.029 176.094 0.396 0.000 1.035 122 V CA -0.451 62.046 62.300 0.329 0.000 0.867 122 V CB 1.544 33.454 31.823 0.145 0.000 1.004 122 V HN 0.870 nan 8.190 nan 0.000 0.426 123 A N 2.825 125.865 122.820 0.366 0.000 2.422 123 A HA 0.748 5.065 4.320 -0.005 0.000 0.302 123 A C -1.171 176.454 177.584 0.070 0.000 1.041 123 A CA -0.663 51.457 52.037 0.138 0.000 0.708 123 A CB 1.125 20.035 19.000 -0.151 0.000 1.257 123 A HN 0.940 nan 8.150 nan 0.000 0.414 124 H N 1.700 120.787 119.070 0.029 0.000 2.819 124 H HA 0.264 4.817 4.556 -0.005 0.000 0.303 124 H C 1.008 176.318 175.328 -0.031 0.000 1.058 124 H CA 1.854 57.914 56.048 0.020 0.000 1.471 124 H CB 0.121 29.904 29.762 0.035 0.000 1.480 124 H HN 0.858 nan 8.280 nan 0.000 0.517 125 N N 2.557 121.093 118.700 -0.274 0.000 2.735 125 N HA -0.216 4.522 4.740 -0.005 0.000 0.248 125 N C 1.012 176.439 175.510 -0.139 0.000 1.083 125 N CA 0.268 53.222 53.050 -0.160 0.000 0.703 125 N CB -0.758 37.677 38.487 -0.087 0.000 1.005 125 N HN 0.906 nan 8.380 nan 0.000 0.550 126 G N 0.154 108.779 108.800 -0.290 0.000 2.394 126 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.215 126 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.215 126 G C 1.025 175.613 174.900 -0.520 0.000 1.165 126 G CA 1.141 45.754 45.100 -0.811 0.000 0.784 126 G HN 0.437 nan 8.290 nan 0.000 0.535 127 D N 0.177 120.543 120.400 -0.057 0.000 2.264 127 D HA -0.004 4.633 4.640 -0.005 0.000 0.208 127 D C 2.389 178.728 176.300 0.064 0.000 0.966 127 D CA 0.577 54.671 54.000 0.158 0.000 0.864 127 D CB 0.029 40.925 40.800 0.159 0.000 0.933 127 D HN 0.300 nan 8.370 nan 0.000 0.499 128 R N -1.871 118.642 120.500 0.020 0.000 2.404 128 R HA 0.114 4.451 4.340 -0.005 0.000 0.237 128 R C 0.788 177.146 176.300 0.097 0.000 0.907 128 R CA 0.005 56.129 56.100 0.040 0.000 1.063 128 R CB 0.930 31.252 30.300 0.036 0.000 1.134 128 R HN 0.202 nan 8.270 nan 0.000 0.529 129 Y N -0.221 120.032 120.300 -0.078 0.000 3.324 129 Y HA 0.134 4.682 4.550 -0.003 0.000 0.187 129 Y C 1.307 177.174 175.900 -0.055 0.000 0.920 129 Y CA 0.149 58.216 58.100 -0.055 0.000 1.710 129 Y CB 0.471 38.903 38.460 -0.047 0.000 1.461 129 Y HN -0.210 nan 8.280 nan 0.000 0.360 130 D N 0.554 120.973 120.400 0.031 0.000 2.144 130 D HA -0.130 4.507 4.640 -0.005 0.000 0.199 130 D C 1.920 178.265 176.300 0.075 0.000 0.984 130 D CA 1.827 55.817 54.000 -0.016 0.000 0.834 130 D CB -0.190 40.570 40.800 -0.066 0.000 0.955 130 D HN 0.371 nan 8.370 nan 0.000 0.465 131 F N 0.609 120.658 119.950 0.166 0.000 2.118 131 F HA -0.005 4.520 4.527 -0.003 0.000 0.293 131 F C -0.412 175.421 175.800 0.055 0.000 1.102 131 F CA -0.024 58.122 58.000 0.244 0.000 1.247 131 F CB -1.478 37.648 39.000 0.211 0.000 1.017 131 F HN -0.043 nan 8.300 nan 0.000 0.475 132 P HA -0.197 nan 4.420 nan 0.000 0.216 132 P C 1.874 179.143 177.300 -0.051 0.000 1.150 132 P CA 1.371 64.455 63.100 -0.027 0.000 0.837 132 P CB -0.015 31.642 31.700 -0.072 0.000 0.786 133 L N -1.156 120.007 121.223 -0.101 0.000 2.027 133 L HA -0.134 4.203 4.340 -0.005 0.000 0.206 133 L C 2.178 179.003 176.870 -0.076 0.000 1.074 133 L CA 1.276 56.023 54.840 -0.155 0.000 0.745 133 L CB -0.803 41.051 42.059 -0.341 0.000 0.898 133 L HN -0.074 nan 8.230 nan 0.000 0.433 134 L N 0.009 121.263 121.223 0.053 0.000 2.079 134 L HA -0.261 4.076 4.340 -0.005 0.000 0.210 134 L C 2.419 179.402 176.870 0.187 0.000 1.081 134 L CA 1.876 56.802 54.840 0.143 0.000 0.752 134 L CB -0.741 41.515 42.059 0.328 0.000 0.896 134 L HN 0.356 nan 8.230 nan 0.000 0.433 135 Q N -1.107 118.831 119.800 0.230 0.000 2.079 135 Q HA -0.150 4.187 4.340 -0.005 0.000 0.200 135 Q C 2.054 178.072 176.000 0.030 0.000 0.974 135 Q CA 2.410 58.295 55.803 0.136 0.000 0.840 135 Q CB -0.355 28.343 28.738 -0.066 0.000 0.898 135 Q HN 0.535 nan 8.270 nan 0.000 0.430 136 T N 0.811 115.351 114.554 -0.024 0.000 2.821 136 T HA -0.090 4.257 4.350 -0.005 0.000 0.267 136 T C 1.332 175.973 174.700 -0.098 0.000 1.046 136 T CA 1.220 63.293 62.100 -0.045 0.000 1.139 136 T CB -0.114 68.735 68.868 -0.033 0.000 0.871 136 T HN 0.293 nan 8.240 nan 0.000 0.454 137 E N 0.994 121.064 120.200 -0.216 0.000 2.106 137 E HA 0.031 4.378 4.350 -0.005 0.000 0.192 137 E C 2.218 178.676 176.600 -0.236 0.000 0.984 137 E CA 0.681 56.797 56.400 -0.473 0.000 0.806 137 E CB -0.242 28.740 29.700 -1.196 0.000 0.750 137 E HN 0.470 nan 8.360 nan 0.000 0.458 138 L N 0.311 121.519 121.223 -0.026 0.000 2.291 138 L HA -0.054 4.283 4.340 -0.005 0.000 0.214 138 L C 2.430 179.355 176.870 0.092 0.000 1.120 138 L CA 0.667 55.595 54.840 0.147 0.000 0.799 138 L CB -0.347 41.833 42.059 0.201 0.000 0.925 138 L HN 0.028 nan 8.230 nan 0.000 0.446 139 A N 0.021 122.866 122.820 0.041 0.000 1.969 139 A HA -0.155 4.162 4.320 -0.005 0.000 0.218 139 A C 2.394 179.996 177.584 0.030 0.000 1.169 139 A CA 1.079 53.134 52.037 0.030 0.000 0.635 139 A CB -0.345 18.662 19.000 0.010 0.000 0.810 139 A HN 0.285 nan 8.150 nan 0.000 0.445 140 R N -0.527 119.987 120.500 0.023 0.000 2.115 140 R HA 0.033 4.370 4.340 -0.005 0.000 0.230 140 R C 0.068 176.405 176.300 0.061 0.000 1.111 140 R CA 0.348 56.468 56.100 0.033 0.000 0.976 140 R CB -0.514 29.799 30.300 0.021 0.000 0.870 140 R HN 0.441 nan 8.270 nan 0.000 0.445 141 L N 1.425 122.704 121.223 0.094 0.000 2.416 141 L HA 0.008 4.345 4.340 -0.005 0.000 0.272 141 L C 1.759 178.670 176.870 0.068 0.000 1.161 141 L CA -0.200 54.701 54.840 0.102 0.000 0.845 141 L CB 1.218 43.364 42.059 0.145 0.000 1.119 141 L HN 0.152 nan 8.230 nan 0.000 0.464 142 S N -0.272 115.460 115.700 0.054 0.000 2.428 142 S HA -0.074 4.393 4.470 -0.005 0.000 0.230 142 S C 0.983 175.605 174.600 0.037 0.000 1.014 142 S CA 0.421 58.644 58.200 0.039 0.000 0.957 142 S CB -0.655 62.564 63.200 0.031 0.000 0.784 142 S HN 0.819 nan 8.310 nan 0.000 0.499 143 T N 1.042 115.621 114.554 0.042 0.000 2.860 143 T HA 0.520 4.867 4.350 -0.005 0.000 0.299 143 T C -2.660 172.066 174.700 0.043 0.000 1.045 143 T CA -1.635 60.487 62.100 0.037 0.000 1.071 143 T CB -0.041 68.847 68.868 0.035 0.000 0.985 143 T HN 0.060 nan 8.240 nan 0.000 0.537 144 P HA 0.261 nan 4.420 nan 0.000 0.272 144 P C -0.302 177.029 177.300 0.051 0.000 1.240 144 P CA -0.593 62.530 63.100 0.038 0.000 0.791 144 P CB 0.306 32.022 31.700 0.026 0.000 0.978 145 S N 1.673 117.409 115.700 0.060 0.000 2.510 145 S HA 0.154 4.621 4.470 -0.005 0.000 0.279 145 S C -1.246 173.386 174.600 0.054 0.000 1.284 145 S CA -1.103 57.146 58.200 0.081 0.000 1.059 145 S CB -0.292 62.978 63.200 0.116 0.000 0.901 145 S HN 0.297 nan 8.310 nan 0.000 0.491 146 P HA 0.056 nan 4.420 nan 0.000 0.231 146 P C 0.388 177.681 177.300 -0.011 0.000 1.168 146 P CA 0.617 63.727 63.100 0.017 0.000 0.779 146 P CB 0.029 31.739 31.700 0.018 0.000 0.844 147 L N 0.048 121.250 121.223 -0.035 0.000 2.888 147 L HA 0.168 4.505 4.340 -0.005 0.000 0.237 147 L C 1.565 178.430 176.870 -0.007 0.000 1.288 147 L CA -0.051 54.720 54.840 -0.115 0.000 1.110 147 L CB -0.718 41.077 42.059 -0.441 0.000 1.441 147 L HN -0.116 nan 8.230 nan 0.000 0.474 148 D N 1.185 121.587 120.400 0.003 0.000 2.085 148 D HA -0.109 4.528 4.640 -0.005 0.000 0.199 148 D C 2.152 178.409 176.300 -0.071 0.000 0.981 148 D CA 1.527 55.526 54.000 -0.001 0.000 0.834 148 D CB 0.248 41.045 40.800 -0.004 0.000 0.992 148 D HN 0.236 nan 8.370 nan 0.000 0.457 149 G N -0.692 108.062 108.800 -0.076 0.000 2.534 149 G HA2 -0.035 3.922 3.960 -0.005 0.000 0.217 149 G HA3 -0.035 3.922 3.960 -0.005 0.000 0.217 149 G C 0.754 175.543 174.900 -0.186 0.000 1.128 149 G CA 1.039 46.068 45.100 -0.118 0.000 0.784 149 G HN 0.460 nan 8.290 nan 0.000 0.542 150 T N -1.302 113.175 114.554 -0.128 0.000 2.860 150 T HA 0.550 4.897 4.350 -0.005 0.000 0.299 150 T C -0.093 174.488 174.700 -0.199 0.000 1.045 150 T CA -0.568 61.489 62.100 -0.071 0.000 1.071 150 T CB 1.270 70.100 68.868 -0.063 0.000 0.985 150 T HN -0.021 nan 8.240 nan 0.000 0.537 151 F N 0.172 120.100 119.950 -0.037 0.000 2.461 151 F HA 0.695 5.218 4.527 -0.005 0.000 0.337 151 F C 0.922 176.673 175.800 -0.081 0.000 1.079 151 F CA -0.708 57.268 58.000 -0.040 0.000 1.032 151 F CB 1.392 40.363 39.000 -0.047 0.000 1.327 151 F HN 1.109 nan 8.300 nan 0.000 0.491 152 C N -0.193 119.168 119.300 0.102 0.000 3.288 152 C HA 0.920 5.377 4.460 -0.005 0.000 0.318 152 C C -1.138 173.885 174.990 0.056 0.000 1.356 152 C CA -1.164 57.788 59.018 -0.111 0.000 1.359 152 C CB 1.115 28.495 27.740 -0.599 0.000 1.688 152 C HN 0.884 nan 8.230 nan 0.000 0.467 153 V N 0.919 120.968 119.914 0.225 0.000 3.023 153 V HA 0.530 4.647 4.120 -0.005 0.000 0.294 153 V C -1.887 174.530 176.094 0.539 0.000 1.324 153 V CA 0.149 62.671 62.300 0.369 0.000 0.979 153 V CB 1.909 33.919 31.823 0.311 0.000 1.093 153 V HN 1.170 nan 8.190 nan 0.000 0.434 154 D N 3.221 123.887 120.400 0.443 0.000 2.295 154 D HA 0.345 4.982 4.640 -0.005 0.000 0.248 154 D C 1.257 177.680 176.300 0.205 0.000 1.154 154 D CA 0.670 54.831 54.000 0.269 0.000 0.857 154 D CB 2.131 43.022 40.800 0.152 0.000 1.117 154 D HN 0.734 nan 8.370 nan 0.000 0.468 155 S N 3.415 119.205 115.700 0.150 0.000 2.447 155 S HA -0.109 4.358 4.470 -0.005 0.000 0.233 155 S C 2.118 176.706 174.600 -0.021 0.000 1.006 155 S CA 0.258 58.544 58.200 0.144 0.000 0.957 155 S CB -0.273 63.114 63.200 0.312 0.000 0.773 155 S HN 0.628 nan 8.310 nan 0.000 0.507 156 I N 2.202 122.654 120.570 -0.196 0.000 2.179 156 I HA -0.162 4.005 4.170 -0.005 0.000 0.242 156 I C 3.061 179.021 176.117 -0.262 0.000 1.088 156 I CA 1.252 62.395 61.300 -0.263 0.000 1.357 156 I CB -0.665 37.129 38.000 -0.343 0.000 1.051 156 I HN 0.423 nan 8.210 nan 0.000 0.409 157 A N 0.649 123.363 122.820 -0.176 0.000 1.972 157 A HA -0.134 4.184 4.320 -0.005 0.000 0.219 157 A C 2.509 179.745 177.584 -0.580 0.000 1.169 157 A CA 1.773 53.710 52.037 -0.167 0.000 0.635 157 A CB -0.689 18.394 19.000 0.139 0.000 0.810 157 A HN 0.447 nan 8.150 nan 0.000 0.446 158 A N -0.391 121.912 122.820 -0.863 0.000 1.855 158 A HA 0.016 4.333 4.320 -0.005 0.000 0.215 158 A C 2.023 179.103 177.584 -0.839 0.000 1.191 158 A CA 1.477 52.553 52.037 -1.601 0.000 0.613 158 A CB -0.477 18.085 19.000 -0.731 0.000 0.829 158 A HN 0.373 nan 8.150 nan 0.000 0.442 159 L N -0.311 120.684 121.223 -0.381 0.000 2.141 159 L HA -0.101 4.236 4.340 -0.005 0.000 0.209 159 L C 2.297 179.053 176.870 -0.189 0.000 1.094 159 L CA 1.694 56.446 54.840 -0.145 0.000 0.763 159 L CB -1.142 40.939 42.059 0.037 0.000 0.908 159 L HN 0.466 nan 8.230 nan 0.000 0.437 160 K N -0.183 119.972 120.400 -0.409 0.000 2.063 160 K HA -0.152 4.165 4.320 -0.005 0.000 0.208 160 K C 2.150 178.602 176.600 -0.247 0.000 1.048 160 K CA 1.490 57.486 56.287 -0.485 0.000 0.928 160 K CB -0.029 32.108 32.500 -0.604 0.000 0.713 160 K HN 0.268 nan 8.250 nan 0.000 0.442 161 A N 1.162 123.796 122.820 -0.311 0.000 1.872 161 A HA -0.091 4.226 4.320 -0.005 0.000 0.214 161 A C 2.107 179.621 177.584 -0.117 0.000 1.187 161 A CA 1.069 52.986 52.037 -0.201 0.000 0.614 161 A CB -0.536 18.281 19.000 -0.306 0.000 0.826 161 A HN 0.135 nan 8.150 nan 0.000 0.442 162 L N -1.001 120.127 121.223 -0.159 0.000 2.046 162 L HA -0.179 4.158 4.340 -0.005 0.000 0.208 162 L C 2.633 179.582 176.870 0.130 0.000 1.077 162 L CA 1.882 56.721 54.840 -0.003 0.000 0.747 162 L CB -0.373 41.716 42.059 0.051 0.000 0.896 162 L HN 0.535 nan 8.230 nan 0.000 0.432 163 E N -0.436 119.869 120.200 0.176 0.000 2.158 163 E HA -0.194 4.153 4.350 -0.005 0.000 0.191 163 E C 2.216 178.917 176.600 0.168 0.000 0.982 163 E CA 0.566 57.118 56.400 0.252 0.000 0.823 163 E CB 0.163 30.007 29.700 0.240 0.000 0.766 163 E HN 0.448 nan 8.360 nan 0.000 0.468 164 Q N 0.106 119.971 119.800 0.108 0.000 2.224 164 Q HA -0.016 4.321 4.340 -0.005 0.000 0.203 164 Q C 0.712 176.756 176.000 0.073 0.000 0.970 164 Q CA 0.596 56.450 55.803 0.084 0.000 0.865 164 Q CB 0.087 28.858 28.738 0.054 0.000 0.922 164 Q HN 0.196 nan 8.270 nan 0.000 0.445 175 K N -0.550 119.773 120.400 -0.129 0.000 2.089 175 K HA 0.337 4.655 4.320 -0.005 0.000 0.312 175 K C -0.350 176.079 176.600 -0.285 0.000 0.959 175 K CA -0.629 55.586 56.287 -0.121 0.000 0.693 175 K CB 0.205 32.658 32.500 -0.079 0.000 3.498 175 K HN -0.061 nan 8.250 nan 0.000 1.230 176 S N 1.845 117.414 115.700 -0.218 0.000 2.737 176 S HA -0.059 4.408 4.470 -0.005 0.000 0.315 176 S C -0.511 173.913 174.600 -0.294 0.000 1.236 176 S CA 0.471 58.571 58.200 -0.167 0.000 1.093 176 S CB -0.450 62.684 63.200 -0.111 0.000 0.832 176 S HN 0.258 nan 8.310 nan 0.000 0.507 177 Y N 2.089 122.397 120.300 0.013 0.000 2.764 177 Y HA 0.291 4.838 4.550 -0.005 0.000 0.350 177 Y C 1.039 177.016 175.900 0.128 0.000 0.982 177 Y CA -0.368 57.758 58.100 0.042 0.000 1.431 177 Y CB 0.246 38.713 38.460 0.012 0.000 1.326 177 Y HN 0.560 nan 8.280 nan 0.000 0.550 178 S N -0.039 115.769 115.700 0.180 0.000 2.632 178 S HA 0.111 4.578 4.470 -0.005 0.000 0.267 178 S C 1.299 175.979 174.600 0.134 0.000 1.276 178 S CA -0.544 57.769 58.200 0.189 0.000 0.998 178 S CB 0.717 63.954 63.200 0.062 0.000 0.953 178 S HN 0.562 nan 8.310 nan 0.000 0.547 179 L N 4.034 125.215 121.223 -0.070 0.000 2.017 179 L HA 0.157 4.494 4.340 -0.005 0.000 0.208 179 L C 2.247 179.033 176.870 -0.139 0.000 1.073 179 L CA 2.682 57.273 54.840 -0.415 0.000 0.745 179 L CB -1.435 40.357 42.059 -0.445 0.000 0.894 179 L HN 0.860 nan 8.230 nan 0.000 0.432 180 G N -1.865 106.896 108.800 -0.066 0.000 2.422 180 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.218 180 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.218 180 G C 1.522 176.442 174.900 0.033 0.000 1.140 180 G CA 0.790 45.887 45.100 -0.004 0.000 0.775 180 G HN 0.492 nan 8.290 nan 0.000 0.545 181 S N 0.401 116.099 115.700 -0.002 0.000 2.387 181 S HA 0.023 4.490 4.470 -0.005 0.000 0.226 181 S C 2.232 176.801 174.600 -0.051 0.000 1.026 181 S CA 0.577 58.757 58.200 -0.034 0.000 0.972 181 S CB -0.125 63.038 63.200 -0.061 0.000 0.814 181 S HN 0.372 nan 8.310 nan 0.000 0.477 182 I N 0.040 120.593 120.570 -0.028 0.000 2.233 182 I HA -0.170 3.997 4.170 -0.005 0.000 0.243 182 I C 2.268 178.346 176.117 -0.065 0.000 1.093 182 I CA 1.293 62.555 61.300 -0.063 0.000 1.380 182 I CB -0.352 37.652 38.000 0.006 0.000 1.067 182 I HN 0.256 nan 8.210 nan 0.000 0.413 183 Y N 1.977 122.232 120.300 -0.076 0.000 2.165 183 Y HA -0.333 4.214 4.550 -0.006 0.000 0.286 183 Y C 2.883 178.814 175.900 0.053 0.000 1.155 183 Y CA 2.295 60.408 58.100 0.022 0.000 1.164 183 Y CB -0.537 37.948 38.460 0.042 0.000 0.978 183 Y HN 0.298 nan 8.280 nan 0.000 0.513 184 T N -1.915 112.684 114.554 0.075 0.000 2.867 184 T HA -0.108 4.239 4.350 -0.005 0.000 0.268 184 T C 2.021 176.719 174.700 -0.003 0.000 1.057 184 T CA 1.140 63.256 62.100 0.027 0.000 1.136 184 T CB -0.352 68.542 68.868 0.044 0.000 0.874 184 T HN 0.305 nan 8.240 nan 0.000 0.466 185 R N 0.496 120.948 120.500 -0.079 0.000 2.066 185 R HA 0.126 4.463 4.340 -0.005 0.000 0.232 185 R C 2.529 178.773 176.300 -0.094 0.000 1.131 185 R CA 1.294 57.343 56.100 -0.085 0.000 0.955 185 R CB -0.504 29.689 30.300 -0.179 0.000 0.851 185 R HN 0.428 nan 8.270 nan 0.000 0.432 186 L N -1.321 119.642 121.223 -0.434 0.000 2.044 186 L HA -0.136 4.201 4.340 -0.005 0.000 0.205 186 L C 1.459 177.824 176.870 -0.843 0.000 1.075 186 L CA 1.418 55.728 54.840 -0.884 0.000 0.747 186 L CB -0.200 40.937 42.059 -1.537 0.000 0.903 186 L HN 0.236 nan 8.230 nan 0.000 0.435 187 Y N -4.077 116.045 120.300 -0.296 0.000 2.453 187 Y HA 0.066 4.612 4.550 -0.006 0.000 0.247 187 Y C -0.145 175.680 175.900 -0.125 0.000 1.124 187 Y CA -0.882 57.020 58.100 -0.330 0.000 1.243 187 Y CB 0.529 38.704 38.460 -0.476 0.000 1.213 187 Y HN 0.037 nan 8.280 nan 0.000 0.523 188 W N 1.782 122.999 121.300 -0.137 0.000 4.949 188 W HA -0.205 4.452 4.660 -0.005 0.000 0.380 188 W C -0.654 175.839 176.519 -0.043 0.000 1.446 188 W CA -0.338 56.959 57.345 -0.080 0.000 0.869 188 W CB -2.591 26.842 29.460 -0.046 0.000 2.591 188 W HN 0.225 nan 8.180 nan 0.000 1.398 189 Q N -0.448 119.432 119.800 0.133 0.000 2.456 189 Q HA 0.812 5.149 4.340 -0.005 0.000 0.283 189 Q C -0.005 176.151 176.000 0.259 0.000 1.084 189 Q CA -0.700 55.197 55.803 0.158 0.000 0.801 189 Q CB 2.343 31.169 28.738 0.148 0.000 1.434 189 Q HN 0.071 nan 8.270 nan 0.000 0.419 190 A N 1.902 124.856 122.820 0.223 0.000 2.388 190 A HA 0.528 4.845 4.320 -0.005 0.000 0.257 190 A C -2.267 175.450 177.584 0.222 0.000 1.095 190 A CA -1.093 51.062 52.037 0.196 0.000 0.791 190 A CB -0.366 18.689 19.000 0.091 0.000 1.029 190 A HN 0.347 nan 8.150 nan 0.000 0.489 191 P HA 0.169 nan 4.420 nan 0.000 0.268 191 P C -0.272 176.939 177.300 -0.147 0.000 1.204 191 P CA 0.302 63.235 63.100 -0.277 0.000 0.768 191 P CB 0.373 31.878 31.700 -0.325 0.000 0.842 192 T N 2.529 116.979 114.554 -0.172 0.000 2.794 192 T HA 0.128 4.475 4.350 -0.005 0.000 0.296 192 T C -0.295 174.344 174.700 -0.101 0.000 0.949 192 T CA -0.141 61.903 62.100 -0.093 0.000 1.101 192 T CB -0.469 68.356 68.868 -0.071 0.000 0.905 192 T HN 0.454 nan 8.240 nan 0.000 0.516 193 D N 2.262 122.623 120.400 -0.066 0.000 3.278 193 D HA -0.132 4.505 4.640 -0.005 0.000 0.233 193 D C -0.049 176.209 176.300 -0.070 0.000 1.149 193 D CA 0.522 54.488 54.000 -0.057 0.000 0.957 193 D CB -0.869 39.902 40.800 -0.048 0.000 0.913 193 D HN 0.456 nan 8.370 nan 0.000 0.409 194 S N 0.327 115.987 115.700 -0.066 0.000 2.614 194 S HA 0.586 5.053 4.470 -0.005 0.000 0.265 194 S C 1.107 175.679 174.600 -0.046 0.000 1.303 194 S CA -0.197 57.963 58.200 -0.067 0.000 1.000 194 S CB 1.546 64.710 63.200 -0.061 0.000 0.935 194 S HN 1.163 nan 8.310 nan 0.000 0.551 195 A N 0.606 123.400 122.820 -0.042 0.000 2.739 195 A HA -0.097 4.220 4.320 -0.005 0.000 0.296 195 A C 0.420 177.995 177.584 -0.017 0.000 1.488 195 A CA 0.770 52.791 52.037 -0.026 0.000 0.746 195 A CB -2.433 16.555 19.000 -0.021 0.000 1.047 195 A HN 1.210 nan 8.150 nan 0.000 0.477 196 T N -4.236 110.306 114.554 -0.019 0.000 3.032 196 T HA 0.803 5.150 4.350 -0.005 0.000 0.312 196 T C 1.019 175.716 174.700 -0.005 0.000 1.078 196 T CA 0.130 62.225 62.100 -0.010 0.000 1.028 196 T CB 1.467 70.325 68.868 -0.017 0.000 1.091 196 T HN 1.802 nan 8.240 nan 0.000 0.457 197 A N 1.766 124.593 122.820 0.011 0.000 1.903 197 A HA -0.202 4.115 4.320 -0.005 0.000 0.219 197 A C 2.115 179.709 177.584 0.016 0.000 1.191 197 A CA 2.378 54.430 52.037 0.025 0.000 0.638 197 A CB -0.900 18.120 19.000 0.032 0.000 0.823 197 A HN 1.000 nan 8.150 nan 0.000 0.451 198 E N -1.063 119.139 120.200 0.002 0.000 2.046 198 E HA -0.052 4.295 4.350 -0.005 0.000 0.190 198 E C 2.143 178.728 176.600 -0.024 0.000 0.982 198 E CA 0.852 57.250 56.400 -0.004 0.000 0.800 198 E CB -0.452 29.243 29.700 -0.009 0.000 0.756 198 E HN 0.510 nan 8.360 nan 0.000 0.449 199 G N 0.738 109.516 108.800 -0.037 0.000 2.442 199 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.219 199 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.219 199 G C 1.113 175.957 174.900 -0.093 0.000 1.141 199 G CA 1.148 46.207 45.100 -0.068 0.000 0.763 199 G HN 0.251 nan 8.290 nan 0.000 0.554 200 D N -0.063 120.297 120.400 -0.066 0.000 2.194 200 D HA -0.020 4.617 4.640 -0.005 0.000 0.204 200 D C 2.725 178.994 176.300 -0.052 0.000 0.964 200 D CA 0.285 54.242 54.000 -0.073 0.000 0.846 200 D CB -0.222 40.555 40.800 -0.038 0.000 0.962 200 D HN 0.206 nan 8.370 nan 0.000 0.490 201 V N 0.994 120.900 119.914 -0.013 0.000 2.358 201 V HA -0.184 3.933 4.120 -0.005 0.000 0.246 201 V C 2.552 178.606 176.094 -0.067 0.000 1.047 201 V CA 1.080 63.391 62.300 0.018 0.000 1.035 201 V CB -0.390 31.475 31.823 0.070 0.000 0.658 201 V HN 0.182 nan 8.190 nan 0.000 0.452 202 L N -0.419 120.753 121.223 -0.086 0.000 2.083 202 L HA -0.165 4.172 4.340 -0.005 0.000 0.209 202 L C 2.601 179.371 176.870 -0.166 0.000 1.083 202 L CA 1.873 56.637 54.840 -0.126 0.000 0.752 202 L CB -0.963 41.036 42.059 -0.101 0.000 0.899 202 L HN 0.340 nan 8.230 nan 0.000 0.433 203 T N 0.150 114.588 114.554 -0.193 0.000 2.746 203 T HA -0.178 4.169 4.350 -0.005 0.000 0.267 203 T C 1.817 176.437 174.700 -0.133 0.000 1.039 203 T CA 1.245 63.187 62.100 -0.263 0.000 1.142 203 T CB -0.230 68.424 68.868 -0.357 0.000 0.866 203 T HN 0.118 nan 8.240 nan 0.000 0.444 204 L N 1.300 122.456 121.223 -0.112 0.000 2.046 204 L HA 0.059 4.396 4.340 -0.005 0.000 0.208 204 L C 2.138 178.933 176.870 -0.124 0.000 1.077 204 L CA 1.422 56.236 54.840 -0.043 0.000 0.747 204 L CB -0.988 41.107 42.059 0.060 0.000 0.896 204 L HN 0.181 nan 8.230 nan 0.000 0.432 205 L N -0.898 120.103 121.223 -0.370 0.000 2.012 205 L HA -0.191 4.146 4.340 -0.005 0.000 0.210 205 L C 2.480 179.222 176.870 -0.213 0.000 1.073 205 L CA 2.208 56.661 54.840 -0.645 0.000 0.748 205 L CB -1.059 40.615 42.059 -0.642 0.000 0.891 205 L HN 0.308 nan 8.230 nan 0.000 0.431 206 S N -0.192 115.460 115.700 -0.080 0.000 2.370 206 S HA -0.178 4.289 4.470 -0.005 0.000 0.226 206 S C 1.992 176.747 174.600 0.257 0.000 1.033 206 S CA 1.859 60.093 58.200 0.056 0.000 1.011 206 S CB -0.528 62.722 63.200 0.085 0.000 0.852 206 S HN 0.507 nan 8.310 nan 0.000 0.457 207 I N 0.980 121.713 120.570 0.271 0.000 2.208 207 I HA -0.243 3.924 4.170 -0.005 0.000 0.245 207 I C 2.156 178.454 176.117 0.300 0.000 1.097 207 I CA 0.923 62.400 61.300 0.294 0.000 1.363 207 I CB -0.445 37.668 38.000 0.189 0.000 1.051 207 I HN 0.370 nan 8.210 nan 0.000 0.413 208 C N -0.037 119.405 119.300 0.236 0.000 2.448 208 C HA -0.099 4.358 4.460 -0.005 0.000 0.280 208 C C 2.496 177.647 174.990 0.269 0.000 1.398 208 C CA 0.364 59.550 59.018 0.280 0.000 1.774 208 C CB -1.144 26.816 27.740 0.367 0.000 1.888 208 C HN 0.511 nan 8.230 nan 0.000 0.519 209 Q N -1.049 118.890 119.800 0.231 0.000 2.482 209 Q HA -0.125 4.212 4.340 -0.005 0.000 0.209 209 Q C 1.718 177.890 176.000 0.287 0.000 0.961 209 Q CA 0.388 56.316 55.803 0.210 0.000 0.945 209 Q CB -0.048 28.771 28.738 0.135 0.000 1.012 209 Q HN 0.835 nan 8.270 nan 0.000 0.515 210 W N 1.991 123.386 121.300 0.158 0.000 2.332 210 W HA -0.143 4.516 4.660 -0.002 0.000 0.321 210 W C 0.142 176.703 176.519 0.070 0.000 1.219 210 W CA 1.280 58.700 57.345 0.125 0.000 1.277 210 W CB 0.341 29.836 29.460 0.058 0.000 1.161 210 W HN -0.289 nan 8.180 nan 0.000 0.476 211 K N 0.212 120.585 120.400 -0.045 0.000 2.646 211 K HA 0.136 4.453 4.320 -0.005 0.000 0.210 211 K C -2.017 174.581 176.600 -0.003 0.000 1.020 211 K CA -1.417 54.752 56.287 -0.196 0.000 1.040 211 K CB 2.228 34.471 32.500 -0.428 0.000 1.253 211 K HN -0.073 nan 8.250 nan 0.000 0.532 212 P HA -0.215 nan 4.420 nan 0.000 0.215 212 P C 1.108 178.458 177.300 0.083 0.000 1.157 212 P CA 1.210 64.370 63.100 0.099 0.000 0.856 212 P CB 0.300 32.060 31.700 0.100 0.000 0.786 213 Q N 0.171 119.999 119.800 0.047 0.000 2.224 213 Q HA -0.045 4.293 4.340 -0.005 0.000 0.203 213 Q C 2.050 178.082 176.000 0.053 0.000 0.970 213 Q CA 1.819 57.649 55.803 0.046 0.000 0.865 213 Q CB -1.338 27.416 28.738 0.026 0.000 0.922 213 Q HN 0.156 nan 8.270 nan 0.000 0.445 214 A N 2.105 124.946 122.820 0.035 0.000 1.897 214 A HA -0.046 4.271 4.320 -0.005 0.000 0.215 214 A C 2.161 179.816 177.584 0.119 0.000 1.181 214 A CA 1.008 53.075 52.037 0.050 0.000 0.620 214 A CB -0.578 18.413 19.000 -0.015 0.000 0.821 214 A HN 0.372 nan 8.150 nan 0.000 0.443 215 L N -0.143 121.153 121.223 0.122 0.000 2.017 215 L HA -0.112 4.225 4.340 -0.005 0.000 0.208 215 L C 2.296 179.311 176.870 0.242 0.000 1.073 215 L CA 1.862 56.816 54.840 0.189 0.000 0.745 215 L CB -1.003 41.169 42.059 0.188 0.000 0.894 215 L HN 0.433 nan 8.230 nan 0.000 0.432 216 L N -0.124 121.201 121.223 0.170 0.000 2.013 216 L HA -0.297 4.040 4.340 -0.005 0.000 0.212 216 L C 2.728 179.668 176.870 0.118 0.000 1.073 216 L CA 1.759 56.677 54.840 0.130 0.000 0.753 216 L CB -0.436 41.675 42.059 0.086 0.000 0.890 216 L HN 0.350 nan 8.230 nan 0.000 0.432 217 Q N -1.142 118.731 119.800 0.121 0.000 2.167 217 Q HA -0.246 4.091 4.340 -0.005 0.000 0.202 217 Q C 1.813 177.881 176.000 0.113 0.000 0.970 217 Q CA 1.660 57.513 55.803 0.083 0.000 0.855 217 Q CB -0.323 28.464 28.738 0.081 0.000 0.911 217 Q HN 0.524 nan 8.270 nan 0.000 0.438 218 W N -1.070 120.254 121.300 0.040 0.000 2.409 218 W HA -0.102 4.555 4.660 -0.004 0.000 0.299 218 W C 1.643 178.225 176.519 0.104 0.000 1.203 218 W CA 1.270 58.672 57.345 0.095 0.000 1.298 218 W CB -0.101 29.429 29.460 0.116 0.000 1.127 218 W HN -0.064 nan 8.180 nan 0.000 0.528 219 V N 1.132 121.226 119.914 0.300 0.000 2.332 219 V HA -0.343 3.774 4.120 -0.005 0.000 0.248 219 V C 1.852 177.865 176.094 -0.136 0.000 1.055 219 V CA 2.427 64.794 62.300 0.112 0.000 1.038 219 V CB -1.078 30.848 31.823 0.171 0.000 0.651 219 V HN 0.043 nan 8.190 nan 0.000 0.450 220 D N 0.005 120.314 120.400 -0.152 0.000 2.133 220 D HA -0.183 4.454 4.640 -0.005 0.000 0.195 220 D C 2.199 178.295 176.300 -0.340 0.000 0.997 220 D CA 1.510 55.344 54.000 -0.276 0.000 0.840 220 D CB -0.147 40.467 40.800 -0.310 0.000 0.947 220 D HN 0.550 nan 8.370 nan 0.000 0.452 221 E N -1.545 118.429 120.200 -0.377 0.000 2.442 221 E HA 0.012 4.359 4.350 -0.005 0.000 0.195 221 E C 0.723 176.904 176.600 -0.699 0.000 1.030 221 E CA 0.348 56.454 56.400 -0.490 0.000 0.869 221 E CB 0.254 29.665 29.700 -0.480 0.000 0.857 221 E HN 0.440 nan 8.360 nan 0.000 0.505 222 H N -1.087 117.639 119.070 -0.574 0.000 2.923 222 H HA 0.363 4.916 4.556 -0.004 0.000 0.268 222 H C -0.313 174.808 175.328 -0.346 0.000 1.148 222 H CA -0.237 55.456 56.048 -0.592 0.000 1.146 222 H CB 1.079 30.115 29.762 -1.210 0.000 1.607 222 H HN -0.007 nan 8.280 nan 0.000 0.566 223 A N 2.051 124.767 122.820 -0.174 0.000 2.409 223 A HA 0.450 4.767 4.320 -0.005 0.000 0.262 223 A C 0.411 178.041 177.584 0.076 0.000 1.113 223 A CA -0.386 51.623 52.037 -0.046 0.000 0.790 223 A CB 0.086 19.003 19.000 -0.139 0.000 1.046 223 A HN 0.580 nan 8.150 nan 0.000 0.496 224 R N 1.800 122.408 120.500 0.181 0.000 2.854 224 R HA 0.719 5.056 4.340 -0.005 0.000 0.271 224 R C -3.274 173.131 176.300 0.175 0.000 0.994 224 R CA -2.136 54.082 56.100 0.198 0.000 0.945 224 R CB 1.053 31.392 30.300 0.065 0.000 1.194 224 R HN 0.315 nan 8.270 nan 0.000 0.476 225 P HA 0.016 nan 4.420 nan 0.000 0.268 225 P C -0.313 176.897 177.300 -0.151 0.000 1.205 225 P CA -0.293 62.613 63.100 -0.323 0.000 0.771 225 P CB 0.257 31.750 31.700 -0.346 0.000 0.858 226 F N 2.720 122.500 119.950 -0.283 0.000 2.293 226 F HA -0.188 4.336 4.527 -0.006 0.000 0.300 226 F C 2.088 177.792 175.800 -0.159 0.000 1.086 226 F CA 1.988 59.845 58.000 -0.238 0.000 1.375 226 F CB -0.443 38.420 39.000 -0.229 0.000 1.045 226 F HN 0.275 nan 8.300 nan 0.000 0.516 227 S N -1.176 114.454 115.700 -0.116 0.000 2.442 227 S HA -0.205 4.262 4.470 -0.005 0.000 0.236 227 S C 1.974 176.462 174.600 -0.186 0.000 1.007 227 S CA 1.320 59.434 58.200 -0.142 0.000 0.965 227 S CB -1.540 61.611 63.200 -0.081 0.000 0.773 227 S HN 0.568 nan 8.310 nan 0.000 0.504 228 T N -0.202 114.242 114.554 -0.183 0.000 3.023 228 T HA 0.150 4.497 4.350 -0.005 0.000 0.266 228 T C 0.678 175.272 174.700 -0.177 0.000 1.093 228 T CA 0.179 62.191 62.100 -0.146 0.000 1.129 228 T CB -0.783 68.024 68.868 -0.101 0.000 0.899 228 T HN 0.201 nan 8.240 nan 0.000 0.491 229 V N 2.982 122.722 119.914 -0.290 0.000 2.425 229 V HA 0.147 4.264 4.120 -0.005 0.000 0.276 229 V C 0.556 176.492 176.094 -0.264 0.000 1.017 229 V CA -0.413 61.711 62.300 -0.293 0.000 1.062 229 V CB -0.173 31.360 31.823 -0.483 0.000 0.997 229 V HN 0.436 nan 8.190 nan 0.000 0.476 230 K N 7.481 127.785 120.400 -0.159 0.000 2.295 230 K HA 0.281 4.598 4.320 -0.005 0.000 0.270 230 K C -2.130 174.389 176.600 -0.136 0.000 1.011 230 K CA -1.170 55.037 56.287 -0.133 0.000 0.953 230 K CB 0.467 32.908 32.500 -0.099 0.000 0.956 230 K HN 0.453 nan 8.250 nan 0.000 0.477 231 P HA -0.005 nan 4.420 nan 0.000 0.274 231 P C 0.154 177.369 177.300 -0.142 0.000 1.256 231 P CA -0.224 62.811 63.100 -0.108 0.000 0.795 231 P CB 0.688 32.344 31.700 -0.073 0.000 1.038 232 M N -0.318 119.196 119.600 -0.143 0.000 2.193 232 M HA -0.013 4.464 4.480 -0.005 0.000 0.265 232 M C -0.246 175.749 176.300 -0.509 0.000 1.071 232 M CA 1.874 57.014 55.300 -0.266 0.000 1.140 232 M CB 0.101 32.620 32.600 -0.136 0.000 1.369 232 M HN 0.298 nan 8.290 nan 0.000 0.423 233 Y N -1.531 118.736 120.300 -0.055 0.000 2.705 233 Y HA 0.551 5.098 4.550 -0.006 0.000 0.332 233 Y C 0.300 176.175 175.900 -0.041 0.000 1.221 233 Y CA -0.500 57.574 58.100 -0.043 0.000 1.059 233 Y CB 0.790 39.225 38.460 -0.042 0.000 1.298 233 Y HN 0.341 nan 8.280 nan 0.000 0.459 234 G N 0.000 108.906 108.800 0.176 0.000 5.446 234 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 234 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 234 G CA 0.000 45.147 45.100 0.079 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925