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 1utl_1_M DATA FIRST_RESID 16 DATA SEQUENCE IVGGYEcKPY SQPHQVSLNX XSGYHFcGGS LVNENWVVSA AHcYKSRVEV DATA SEQUENCE RLXGEHNIKV TEGSEQFISS SRVIRHPNYS SYNIDNDIML IKLSKPATLN DATA SEQUENCE TYVQPVALPT XScAPXAGTM cTVSGWGNTM SSTADXSNKL QcLNIPILSY DATA SEQUENCE SDcNNSYPGM ITNAMFcAYL EGKDScQGDS GGPVVcNGEX XXXLQGVVSW DATA SEQUENCE GYXGcEPGNP GVYAKVcIFN DWLTSTMASY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.112 176.117 -0.009 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 16 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 17 V N 4.170 124.093 119.914 0.015 0.000 2.398 17 V HA 0.694 4.814 4.120 -0.000 0.000 0.286 17 V C 1.064 177.170 176.094 0.019 0.000 1.026 17 V CA 0.434 62.746 62.300 0.021 0.000 0.868 17 V CB 1.249 33.094 31.823 0.038 0.000 0.982 17 V HN 1.141 nan 8.190 nan 0.000 0.443 18 G N 3.578 112.384 108.800 0.011 0.000 2.147 18 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.244 18 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.244 18 G C 0.457 175.368 174.900 0.018 0.000 1.005 18 G CA 0.221 45.329 45.100 0.013 0.000 0.713 18 G HN 1.281 nan 8.290 nan 0.000 0.515 19 G N -0.748 108.043 108.800 -0.016 0.000 2.736 19 G HA2 0.863 4.823 3.960 -0.000 0.000 0.229 19 G HA3 0.863 4.823 3.960 -0.000 0.000 0.229 19 G C -0.289 174.614 174.900 0.005 0.000 1.380 19 G CA -0.410 44.645 45.100 -0.074 0.000 1.040 19 G HN 1.174 nan 8.290 nan 0.000 0.568 20 Y N -2.322 117.976 120.300 -0.004 0.000 2.605 20 Y HA 0.698 5.248 4.550 -0.000 0.000 0.343 20 Y C -0.148 175.747 175.900 -0.009 0.000 1.036 20 Y CA -1.512 56.586 58.100 -0.004 0.000 1.065 20 Y CB 1.238 39.698 38.460 0.000 0.000 1.288 20 Y HN 0.544 nan 8.280 nan 0.000 0.481 21 E N 1.308 121.605 120.200 0.162 0.000 2.344 21 E HA 0.255 4.605 4.350 -0.000 0.000 0.270 21 E C -0.826 175.877 176.600 0.173 0.000 1.021 21 E CA -0.504 55.952 56.400 0.092 0.000 0.887 21 E CB 0.505 30.273 29.700 0.115 0.000 0.997 21 E HN 0.775 nan 8.360 nan 0.000 0.429 22 c N 4.596 123.242 118.600 0.076 0.000 2.679 22 c HA 0.097 4.667 4.570 -0.000 0.000 0.417 22 c C 0.418 174.579 174.090 0.117 0.000 1.302 22 c CA -0.471 55.923 56.329 0.109 0.000 1.973 22 c CB -0.177 42.340 42.510 0.013 0.000 2.715 22 c HN 0.677 nan 8.230 nan 0.000 0.628 23 K N 4.212 124.651 120.400 0.064 0.000 2.401 23 K HA 0.171 4.491 4.320 -0.000 0.000 0.278 23 K C -2.011 174.470 176.600 -0.198 0.000 1.018 23 K CA -1.321 54.939 56.287 -0.045 0.000 0.981 23 K CB 0.121 32.622 32.500 0.002 0.000 0.933 23 K HN 0.441 nan 8.250 nan 0.000 0.477 24 P HA -0.088 nan 4.420 nan 0.000 0.263 24 P C -0.858 176.173 177.300 -0.449 0.000 1.195 24 P CA 0.285 62.852 63.100 -0.887 0.000 0.762 24 P CB 0.167 31.215 31.700 -1.086 0.000 0.799 25 Y N 0.569 120.891 120.300 0.037 0.000 4.668 25 Y HA -0.252 4.297 4.550 -0.000 0.000 0.234 25 Y C 1.726 177.665 175.900 0.065 0.000 1.056 25 Y CA 1.058 59.222 58.100 0.107 0.000 2.025 25 Y CB -3.258 35.315 38.460 0.190 0.000 1.613 25 Y HN 0.494 nan 8.280 nan 0.000 0.653 26 S N -1.521 114.242 115.700 0.105 0.000 2.527 26 S HA 0.034 4.503 4.470 -0.000 0.000 0.222 26 S C 0.778 175.431 174.600 0.088 0.000 0.985 26 S CA 0.602 58.858 58.200 0.093 0.000 0.921 26 S CB 0.232 63.472 63.200 0.067 0.000 0.772 26 S HN 0.381 nan 8.310 nan 0.000 0.529 27 Q N 1.346 121.164 119.800 0.030 0.000 2.943 27 Q HA 0.312 4.652 4.340 -0.000 0.000 0.327 27 Q C -2.305 173.565 176.000 -0.217 0.000 0.937 27 Q CA -1.782 53.942 55.803 -0.132 0.000 0.914 27 Q CB 1.186 29.782 28.738 -0.238 0.000 1.339 27 Q HN 0.368 nan 8.270 nan 0.000 0.417 28 P HA -0.160 nan 4.420 nan 0.000 0.231 28 P C 0.744 178.088 177.300 0.074 0.000 1.158 28 P CA 1.188 64.348 63.100 0.099 0.000 0.763 28 P CB 0.113 31.904 31.700 0.153 0.000 0.805 29 H N -1.646 117.498 119.070 0.123 0.000 2.551 29 H HA 0.144 4.700 4.556 -0.000 0.000 0.266 29 H C 0.754 176.158 175.328 0.128 0.000 0.964 29 H CA -0.206 55.910 56.048 0.113 0.000 1.180 29 H CB -0.460 29.356 29.762 0.089 0.000 1.408 29 H HN 0.128 nan 8.280 nan 0.000 0.563 30 Q N 2.736 122.356 119.800 -0.300 0.000 2.289 30 Q HA 0.290 4.630 4.340 -0.000 0.000 0.273 30 Q C -0.311 175.792 176.000 0.171 0.000 1.029 30 Q CA -0.253 55.510 55.803 -0.067 0.000 0.896 30 Q CB 0.949 29.572 28.738 -0.192 0.000 1.182 30 Q HN 0.337 nan 8.270 nan 0.000 0.385 31 V N 0.850 120.900 119.914 0.226 0.000 3.001 31 V HA 0.821 4.941 4.120 -0.000 0.000 0.314 31 V C -0.665 175.607 176.094 0.296 0.000 1.099 31 V CA -0.778 61.664 62.300 0.236 0.000 0.989 31 V CB 2.053 33.957 31.823 0.135 0.000 1.040 31 V HN 0.715 nan 8.190 nan 0.000 0.434 32 S N 2.946 118.730 115.700 0.140 0.000 2.437 32 S HA 0.693 5.163 4.470 -0.000 0.000 0.305 32 S C -0.640 173.883 174.600 -0.128 0.000 1.109 32 S CA -0.724 57.511 58.200 0.058 0.000 1.099 32 S CB 0.554 63.597 63.200 -0.262 0.000 1.004 32 S HN 0.774 nan 8.310 nan 0.000 0.475 33 L N 5.457 126.488 121.223 -0.320 0.000 2.265 33 L HA 0.482 4.822 4.340 -0.000 0.000 0.288 33 L C 0.702 177.262 176.870 -0.517 0.000 1.058 33 L CA -0.600 53.944 54.840 -0.494 0.000 0.809 33 L CB 0.816 42.365 42.059 -0.849 0.000 1.179 33 L HN 0.677 nan 8.230 nan 0.000 0.429 38 G N 2.278 111.052 108.800 -0.044 0.000 3.206 38 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.217 38 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.217 38 G C -0.305 174.363 174.900 -0.387 0.000 1.350 38 G CA 0.544 45.551 45.100 -0.154 0.000 0.836 38 G HN 0.829 nan 8.290 nan 0.000 0.548 39 Y N -0.014 120.292 120.300 0.008 0.000 2.602 39 Y HA 0.664 5.214 4.550 -0.000 0.000 0.342 39 Y C 0.436 176.387 175.900 0.085 0.000 1.029 39 Y CA -0.570 57.547 58.100 0.028 0.000 1.080 39 Y CB 1.212 39.696 38.460 0.041 0.000 1.284 39 Y HN 0.499 nan 8.280 nan 0.000 0.485 40 H N 1.526 120.658 119.070 0.103 0.000 2.964 40 H HA 0.094 4.650 4.556 -0.000 0.000 0.328 40 H C -0.074 175.345 175.328 0.151 0.000 1.030 40 H CA 0.224 56.269 56.048 -0.005 0.000 1.445 40 H CB 0.340 30.028 29.762 -0.124 0.000 1.449 40 H HN 0.590 nan 8.280 nan 0.000 0.581 41 F N 0.894 120.496 119.950 -0.579 0.000 2.880 41 F HA 0.441 4.968 4.527 -0.000 0.000 0.346 41 F C -0.606 174.957 175.800 -0.395 0.000 1.054 41 F CA -0.673 57.119 58.000 -0.346 0.000 1.151 41 F CB 0.063 38.973 39.000 -0.151 0.000 1.066 41 F HN 0.489 nan 8.300 nan 0.000 0.566 42 c N 0.526 118.420 118.600 -1.178 0.000 3.312 42 c HA 0.762 5.332 4.570 -0.000 0.000 0.332 42 c C 0.570 174.399 174.090 -0.435 0.000 1.340 42 c CA -0.556 55.397 56.329 -0.628 0.000 1.265 42 c CB 1.161 43.333 42.510 -0.565 0.000 1.563 42 c HN 0.699 nan 8.230 nan 0.000 0.471 43 G N -0.195 108.571 108.800 -0.057 0.000 2.613 43 G HA2 0.855 4.815 3.960 -0.000 0.000 0.303 43 G HA3 0.855 4.815 3.960 -0.000 0.000 0.303 43 G C -0.305 174.611 174.900 0.027 0.000 1.312 43 G CA 0.150 45.324 45.100 0.124 0.000 1.036 43 G HN 1.465 nan 8.290 nan 0.000 0.513 44 G N -1.871 106.985 108.800 0.094 0.000 2.550 44 G HA2 0.529 4.488 3.960 -0.000 0.000 0.293 44 G HA3 0.529 4.488 3.960 -0.000 0.000 0.293 44 G C -1.445 173.541 174.900 0.143 0.000 1.402 44 G CA -0.279 44.872 45.100 0.086 0.000 0.784 44 G HN 0.910 nan 8.290 nan 0.000 0.482 45 S N -0.647 115.147 115.700 0.156 0.000 2.557 45 S HA 0.515 4.985 4.470 -0.000 0.000 0.291 45 S C -0.863 173.849 174.600 0.186 0.000 1.116 45 S CA -0.483 57.843 58.200 0.211 0.000 0.992 45 S CB 1.722 65.049 63.200 0.211 0.000 1.028 45 S HN 0.774 nan 8.310 nan 0.000 0.484 46 L N 4.877 126.223 121.223 0.205 0.000 2.361 46 L HA 0.344 4.684 4.340 -0.000 0.000 0.278 46 L C 0.829 177.798 176.870 0.165 0.000 1.113 46 L CA 0.318 55.265 54.840 0.178 0.000 0.849 46 L CB 0.828 42.989 42.059 0.170 0.000 1.155 46 L HN 0.625 nan 8.230 nan 0.000 0.452 47 V N 1.017 121.024 119.914 0.155 0.000 3.661 47 V HA 0.473 4.593 4.120 -0.000 0.000 0.271 47 V C 0.052 176.216 176.094 0.116 0.000 1.315 47 V CA 0.691 63.061 62.300 0.117 0.000 1.072 47 V CB -1.039 30.840 31.823 0.093 0.000 0.830 47 V HN 0.940 nan 8.190 nan 0.000 0.443 48 N N -1.259 117.532 118.700 0.152 0.000 3.355 48 N HA 0.195 4.935 4.740 -0.000 0.000 0.238 48 N C -0.014 175.581 175.510 0.142 0.000 1.466 48 N CA -0.126 53.009 53.050 0.142 0.000 0.882 48 N CB 0.549 39.129 38.487 0.155 0.000 1.406 48 N HN -0.085 nan 8.380 nan 0.000 0.500 49 E N -0.497 119.768 120.200 0.109 0.000 2.273 49 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 49 E C 0.299 176.927 176.600 0.046 0.000 1.002 49 E CA 1.481 57.926 56.400 0.074 0.000 0.828 49 E CB -0.339 29.392 29.700 0.052 0.000 0.747 49 E HN 0.540 nan 8.360 nan 0.000 0.491 50 N N -1.292 117.445 118.700 0.062 0.000 2.227 50 N HA 0.075 4.815 4.740 -0.000 0.000 0.196 50 N C -0.708 174.643 175.510 -0.264 0.000 1.142 50 N CA 0.131 53.104 53.050 -0.128 0.000 0.887 50 N CB 0.475 38.827 38.487 -0.224 0.000 1.022 50 N HN 0.122 nan 8.380 nan 0.000 0.500 51 W N 0.666 121.979 121.300 0.022 0.000 2.819 51 W HA 0.584 5.244 4.660 -0.000 0.000 0.337 51 W C -0.575 175.963 176.519 0.033 0.000 1.077 51 W CA -0.624 56.732 57.345 0.019 0.000 1.226 51 W CB 1.430 30.889 29.460 -0.001 0.000 1.419 51 W HN -0.439 nan 8.180 nan 0.000 0.502 52 V N 3.124 123.222 119.914 0.306 0.000 2.656 52 V HA 0.510 4.630 4.120 -0.000 0.000 0.307 52 V C -0.600 175.615 176.094 0.202 0.000 1.051 52 V CA -1.121 61.301 62.300 0.203 0.000 0.893 52 V CB 1.772 33.673 31.823 0.129 0.000 0.999 52 V HN 0.302 nan 8.190 nan 0.000 0.426 53 V N 3.559 123.570 119.914 0.161 0.000 2.427 53 V HA 0.750 4.869 4.120 -0.000 0.000 0.286 53 V C 0.214 176.373 176.094 0.110 0.000 1.034 53 V CA 0.223 62.607 62.300 0.141 0.000 0.893 53 V CB 1.647 33.547 31.823 0.129 0.000 0.982 53 V HN 0.980 nan 8.190 nan 0.000 0.452 54 S N 2.821 118.573 115.700 0.086 0.000 2.880 54 S HA 0.865 5.335 4.470 -0.000 0.000 0.308 54 S C -0.708 173.890 174.600 -0.003 0.000 1.195 54 S CA 0.062 58.281 58.200 0.032 0.000 0.866 54 S CB 1.709 64.904 63.200 -0.007 0.000 1.254 54 S HN 1.105 nan 8.310 nan 0.000 0.571 55 A N 0.655 123.424 122.820 -0.084 0.000 2.309 55 A HA 0.740 5.060 4.320 -0.000 0.000 0.298 55 A C 1.129 178.581 177.584 -0.220 0.000 1.165 55 A CA 0.144 52.094 52.037 -0.145 0.000 0.821 55 A CB 0.462 19.312 19.000 -0.250 0.000 1.102 55 A HN 1.339 nan 8.150 nan 0.000 0.500 56 A N 1.265 123.927 122.820 -0.263 0.000 2.019 56 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 56 A C 1.736 178.999 177.584 -0.536 0.000 1.164 56 A CA 1.738 53.478 52.037 -0.495 0.000 0.644 56 A CB -0.970 17.464 19.000 -0.944 0.000 0.805 56 A HN 1.085 nan 8.150 nan 0.000 0.449 57 H N -2.230 116.644 119.070 -0.327 0.000 2.561 57 H HA -0.016 4.540 4.556 -0.000 0.000 0.278 57 H C 1.232 176.582 175.328 0.036 0.000 1.014 57 H CA 1.247 57.253 56.048 -0.071 0.000 1.211 57 H CB -0.531 29.288 29.762 0.094 0.000 1.365 57 H HN 0.407 nan 8.280 nan 0.000 0.594 58 c N 0.855 119.303 118.600 -0.252 0.000 2.697 58 c HA 0.097 4.667 4.570 -0.000 0.000 0.267 58 c C 0.851 175.027 174.090 0.142 0.000 1.278 58 c CA -0.723 55.594 56.329 -0.020 0.000 1.708 58 c CB -2.134 40.303 42.510 -0.123 0.000 1.860 58 c HN 0.568 nan 8.230 nan 0.000 0.589 59 Y N 2.922 123.198 120.300 -0.039 0.000 2.904 59 Y HA 0.078 4.628 4.550 0.000 0.000 0.336 59 Y C 0.396 176.300 175.900 0.007 0.000 1.263 59 Y CA 1.239 59.330 58.100 -0.016 0.000 1.547 59 Y CB 0.126 38.544 38.460 -0.069 0.000 1.272 59 Y HN 0.259 nan 8.280 nan 0.000 0.596 60 K N 2.954 122.797 120.400 -0.929 0.000 2.557 60 K HA 0.185 4.505 4.320 -0.000 0.000 0.257 60 K C 0.519 176.581 176.600 -0.896 0.000 0.933 60 K CA -0.020 55.825 56.287 -0.738 0.000 0.820 60 K CB 1.571 33.858 32.500 -0.356 0.000 1.330 60 K HN 0.664 nan 8.250 nan 0.000 0.432 61 S N 2.766 118.096 115.700 -0.617 0.000 2.387 61 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 61 S C 0.576 175.073 174.600 -0.173 0.000 1.035 61 S CA 0.733 58.759 58.200 -0.291 0.000 1.014 61 S CB -0.426 62.726 63.200 -0.080 0.000 0.836 61 S HN 0.695 nan 8.310 nan 0.000 0.466 62 R N 0.117 120.522 120.500 -0.159 0.000 2.621 62 R HA 0.729 5.069 4.340 -0.000 0.000 0.284 62 R C -1.308 174.948 176.300 -0.074 0.000 0.998 62 R CA -0.929 55.116 56.100 -0.091 0.000 0.895 62 R CB 2.064 32.325 30.300 -0.064 0.000 1.195 62 R HN 0.259 nan 8.270 nan 0.000 0.450 63 V N -1.832 118.061 119.914 -0.034 0.000 3.049 63 V HA 0.558 4.678 4.120 -0.000 0.000 0.309 63 V C -0.892 175.196 176.094 -0.011 0.000 1.148 63 V CA -1.024 61.288 62.300 0.021 0.000 0.990 63 V CB 2.061 33.934 31.823 0.082 0.000 1.039 63 V HN 1.000 nan 8.190 nan 0.000 0.430 64 E N 1.767 121.954 120.200 -0.021 0.000 2.134 64 E HA 0.618 4.968 4.350 -0.000 0.000 0.278 64 E C -1.325 175.218 176.600 -0.096 0.000 0.959 64 E CA -0.690 55.671 56.400 -0.065 0.000 0.783 64 E CB 1.953 31.587 29.700 -0.111 0.000 1.095 64 E HN 0.730 nan 8.360 nan 0.000 0.399 65 V N 5.831 125.707 119.914 -0.064 0.000 2.432 65 V HA 0.329 4.449 4.120 -0.000 0.000 0.275 65 V C 0.129 176.197 176.094 -0.042 0.000 1.043 65 V CA -0.405 61.863 62.300 -0.053 0.000 0.925 65 V CB 1.076 32.895 31.823 -0.008 0.000 0.985 65 V HN 0.664 nan 8.190 nan 0.000 0.466 66 R N 5.219 125.668 120.500 -0.085 0.000 2.310 66 R HA 0.667 5.007 4.340 -0.000 0.000 0.324 66 R C -1.239 175.119 176.300 0.096 0.000 0.955 66 R CA -0.571 55.508 56.100 -0.036 0.000 0.830 66 R CB 1.306 31.399 30.300 -0.345 0.000 1.154 66 R HN 0.502 nan 8.270 nan 0.000 0.458 70 E N -0.216 120.205 120.200 0.370 0.000 2.242 70 E HA 0.517 4.867 4.350 -0.000 0.000 0.275 70 E C 0.243 177.123 176.600 0.467 0.000 1.002 70 E CA -0.545 56.060 56.400 0.341 0.000 0.841 70 E CB 2.504 32.285 29.700 0.135 0.000 1.109 70 E HN 0.320 nan 8.360 nan 0.000 0.394 71 H N 1.125 120.335 119.070 0.233 0.000 2.027 71 H HA 0.135 4.691 4.556 -0.000 0.000 0.209 71 H C -0.109 175.389 175.328 0.284 0.000 0.903 71 H CA 0.148 56.291 56.048 0.158 0.000 1.078 71 H CB 0.512 30.170 29.762 -0.174 0.000 1.248 71 H HN 0.306 nan 8.280 nan 0.000 0.432 72 N N 1.695 120.425 118.700 0.051 0.000 2.439 72 N HA 0.073 4.813 4.740 -0.000 0.000 0.249 72 N C 0.982 176.450 175.510 -0.071 0.000 1.003 72 N CA -0.102 52.938 53.050 -0.017 0.000 0.942 72 N CB 0.634 39.135 38.487 0.024 0.000 1.115 72 N HN 0.624 nan 8.380 nan 0.000 0.505 73 I N 0.298 120.719 120.570 -0.248 0.000 3.176 73 I HA 0.073 4.243 4.170 -0.000 0.000 0.275 73 I C 0.734 176.733 176.117 -0.196 0.000 1.298 73 I CA 0.606 61.678 61.300 -0.379 0.000 1.445 73 I CB 0.053 37.567 38.000 -0.809 0.000 1.075 73 I HN 0.076 nan 8.210 nan 0.000 0.482 74 K N 1.158 121.494 120.400 -0.107 0.000 2.358 74 K HA 0.408 4.728 4.320 -0.000 0.000 0.200 74 K C -0.027 176.561 176.600 -0.020 0.000 1.030 74 K CA 0.180 56.435 56.287 -0.054 0.000 1.097 74 K CB 1.382 33.863 32.500 -0.031 0.000 0.862 74 K HN 0.193 nan 8.250 nan 0.000 0.534 75 V N 1.576 121.485 119.914 -0.008 0.000 2.656 75 V HA 0.221 4.341 4.120 -0.000 0.000 0.307 75 V C -0.220 175.889 176.094 0.024 0.000 1.051 75 V CA -0.853 61.454 62.300 0.012 0.000 0.893 75 V CB 2.081 33.916 31.823 0.020 0.000 0.999 75 V HN 0.004 nan 8.190 nan 0.000 0.426 76 T N 3.726 118.289 114.554 0.016 0.000 2.779 76 T HA 0.196 4.546 4.350 -0.000 0.000 0.296 76 T C 0.814 175.513 174.700 -0.002 0.000 0.938 76 T CA -0.003 62.098 62.100 0.002 0.000 1.119 76 T CB 0.709 69.562 68.868 -0.025 0.000 0.891 76 T HN 0.806 nan 8.240 nan 0.000 0.526 77 E N 1.410 121.609 120.200 -0.001 0.000 2.489 77 E HA 0.288 4.638 4.350 -0.000 0.000 0.204 77 E C 1.679 178.240 176.600 -0.065 0.000 1.006 77 E CA 0.061 56.464 56.400 0.005 0.000 0.936 77 E CB 0.488 30.238 29.700 0.083 0.000 1.002 77 E HN 0.932 nan 8.360 nan 0.000 0.488 78 G N 1.451 110.186 108.800 -0.108 0.000 2.199 78 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.254 78 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.254 78 G C 1.141 175.893 174.900 -0.246 0.000 0.982 78 G CA 0.719 45.729 45.100 -0.150 0.000 0.632 78 G HN 0.391 nan 8.290 nan 0.000 0.529 79 S N -0.496 114.996 115.700 -0.346 0.000 2.540 79 S HA 0.449 4.919 4.470 -0.000 0.000 0.218 79 S C 0.480 174.940 174.600 -0.233 0.000 0.977 79 S CA 0.536 58.377 58.200 -0.599 0.000 0.918 79 S CB 0.682 63.156 63.200 -1.210 0.000 0.806 79 S HN 0.504 nan 8.310 nan 0.000 0.496 80 E N 1.934 122.048 120.200 -0.143 0.000 2.373 80 E HA 0.454 4.803 4.350 -0.000 0.000 0.263 80 E C -0.389 176.135 176.600 -0.127 0.000 1.073 80 E CA 0.048 56.412 56.400 -0.059 0.000 0.894 80 E CB 0.419 30.075 29.700 -0.074 0.000 1.008 80 E HN 0.374 nan 8.360 nan 0.000 0.420 81 Q N 1.625 121.443 119.800 0.030 0.000 2.292 81 Q HA 0.368 4.708 4.340 -0.000 0.000 0.270 81 Q C -1.131 175.050 176.000 0.301 0.000 1.024 81 Q CA -0.233 55.594 55.803 0.040 0.000 0.768 81 Q CB 1.531 30.310 28.738 0.069 0.000 1.250 81 Q HN 0.501 nan 8.270 nan 0.000 0.447 82 F N 4.030 123.968 119.950 -0.019 0.000 2.388 82 F HA 0.549 5.076 4.527 -0.000 0.000 0.358 82 F C 0.067 175.851 175.800 -0.026 0.000 1.122 82 F CA -0.952 57.031 58.000 -0.027 0.000 1.056 82 F CB 1.044 40.022 39.000 -0.037 0.000 1.155 82 F HN 0.281 nan 8.300 nan 0.000 0.461 83 I N 2.870 123.530 120.570 0.149 0.000 2.466 83 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 83 I C -0.186 175.942 176.117 0.019 0.000 1.026 83 I CA -0.706 60.632 61.300 0.064 0.000 1.078 83 I CB 2.315 40.338 38.000 0.038 0.000 1.249 83 I HN 0.473 nan 8.210 nan 0.000 0.429 84 S N 3.551 119.253 115.700 0.004 0.000 2.576 84 S HA 0.343 4.813 4.470 -0.000 0.000 0.276 84 S C 0.282 174.859 174.600 -0.038 0.000 1.339 84 S CA -0.867 57.321 58.200 -0.019 0.000 1.039 84 S CB 1.119 64.308 63.200 -0.018 0.000 0.902 84 S HN 0.679 nan 8.310 nan 0.000 0.516 85 S N 0.953 116.627 115.700 -0.044 0.000 2.585 85 S HA 0.305 4.775 4.470 -0.000 0.000 0.273 85 S C 0.811 175.370 174.600 -0.069 0.000 1.339 85 S CA -0.216 57.948 58.200 -0.060 0.000 1.028 85 S CB 1.339 64.513 63.200 -0.044 0.000 0.906 85 S HN 0.855 nan 8.310 nan 0.000 0.528 86 S N 1.794 117.433 115.700 -0.101 0.000 2.506 86 S HA 0.311 4.781 4.470 -0.000 0.000 0.230 86 S C 0.388 174.949 174.600 -0.066 0.000 1.066 86 S CA -0.266 57.875 58.200 -0.099 0.000 0.940 86 S CB -0.131 62.973 63.200 -0.160 0.000 0.818 86 S HN 0.782 nan 8.310 nan 0.000 0.518 87 R N 0.123 120.582 120.500 -0.069 0.000 2.604 87 R HA 0.566 4.905 4.340 -0.000 0.000 0.270 87 R C -2.043 174.300 176.300 0.073 0.000 1.052 87 R CA -0.553 55.559 56.100 0.020 0.000 0.902 87 R CB 2.384 32.715 30.300 0.051 0.000 1.233 87 R HN 0.102 nan 8.270 nan 0.000 0.455 88 V N 4.550 124.552 119.914 0.147 0.000 2.409 88 V HA 0.477 4.596 4.120 -0.000 0.000 0.290 88 V C -0.398 175.897 176.094 0.334 0.000 1.017 88 V CA -0.558 61.871 62.300 0.215 0.000 0.841 88 V CB 1.620 33.516 31.823 0.121 0.000 1.003 88 V HN 0.582 nan 8.190 nan 0.000 0.426 89 I N 5.154 125.922 120.570 0.329 0.000 2.390 89 I HA 0.504 4.674 4.170 -0.000 0.000 0.283 89 I C 0.383 176.705 176.117 0.343 0.000 1.016 89 I CA -0.515 60.979 61.300 0.324 0.000 1.151 89 I CB 1.307 39.505 38.000 0.331 0.000 1.293 89 I HN 0.455 nan 8.210 nan 0.000 0.458 90 R N 3.507 124.118 120.500 0.185 0.000 2.490 90 R HA 0.230 4.570 4.340 -0.000 0.000 0.278 90 R C 0.355 176.669 176.300 0.023 0.000 1.069 90 R CA -0.726 55.409 56.100 0.059 0.000 1.080 90 R CB 0.683 30.895 30.300 -0.146 0.000 1.030 90 R HN 0.527 nan 8.270 nan 0.000 0.491 91 H N 4.976 123.859 119.070 -0.313 0.000 3.001 91 H HA -0.020 4.536 4.556 -0.000 0.000 0.334 91 H C -1.396 173.725 175.328 -0.344 0.000 1.034 91 H CA -0.920 54.641 56.048 -0.811 0.000 1.420 91 H CB 1.194 30.402 29.762 -0.925 0.000 1.405 91 H HN 0.423 nan 8.280 nan 0.000 0.593 92 P HA -0.157 nan 4.420 nan 0.000 0.218 92 P C 0.065 177.311 177.300 -0.090 0.000 1.146 92 P CA 1.522 64.442 63.100 -0.301 0.000 0.813 92 P CB 0.252 31.756 31.700 -0.326 0.000 0.778 93 N N -2.094 116.659 118.700 0.087 0.000 2.251 93 N HA 0.040 4.780 4.740 -0.000 0.000 0.217 93 N C 0.164 175.769 175.510 0.159 0.000 1.124 93 N CA -0.493 52.661 53.050 0.173 0.000 0.843 93 N CB -0.392 38.226 38.487 0.218 0.000 1.024 93 N HN 0.193 nan 8.380 nan 0.000 0.501 94 Y N 1.626 121.951 120.300 0.042 0.000 2.610 94 Y HA 0.056 4.606 4.550 -0.000 0.000 0.332 94 Y C 0.113 176.000 175.900 -0.021 0.000 1.201 94 Y CA 0.084 58.177 58.100 -0.011 0.000 1.465 94 Y CB 0.566 38.998 38.460 -0.046 0.000 1.283 94 Y HN -0.140 nan 8.280 nan 0.000 0.563 95 S N 3.800 118.980 115.700 -0.866 0.000 2.605 95 S HA 0.242 4.712 4.470 -0.000 0.000 0.308 95 S C 0.459 174.464 174.600 -0.992 0.000 1.113 95 S CA -0.230 57.554 58.200 -0.693 0.000 1.049 95 S CB 0.773 63.832 63.200 -0.235 0.000 1.001 95 S HN 0.877 nan 8.310 nan 0.000 0.480 96 S N 4.211 119.378 115.700 -0.889 0.000 2.481 96 S HA -0.028 4.441 4.470 -0.000 0.000 0.231 96 S C 1.151 175.484 174.600 -0.446 0.000 0.996 96 S CA 0.371 58.213 58.200 -0.596 0.000 0.942 96 S CB -0.710 62.240 63.200 -0.417 0.000 0.768 96 S HN 0.840 nan 8.310 nan 0.000 0.520 97 Y N 3.285 123.437 120.300 -0.247 0.000 2.314 97 Y HA 0.010 4.560 4.550 0.000 0.000 0.293 97 Y C 2.253 178.018 175.900 -0.225 0.000 1.129 97 Y CA 1.065 59.050 58.100 -0.192 0.000 1.201 97 Y CB -0.334 38.034 38.460 -0.154 0.000 0.999 97 Y HN 0.661 nan 8.280 nan 0.000 0.541 98 N N -1.077 117.549 118.700 -0.124 0.000 2.143 98 N HA 0.161 4.901 4.740 -0.000 0.000 0.229 98 N C -0.077 175.247 175.510 -0.310 0.000 1.294 98 N CA 0.143 53.061 53.050 -0.219 0.000 0.883 98 N CB 0.025 38.433 38.487 -0.132 0.000 1.148 98 N HN 0.170 nan 8.380 nan 0.000 0.511 99 I N -0.047 120.353 120.570 -0.283 0.000 6.250 99 I HA -0.291 3.878 4.170 -0.000 0.000 0.126 99 I C -0.712 175.424 176.117 0.031 0.000 1.820 99 I CA 0.524 61.745 61.300 -0.131 0.000 2.062 99 I CB -1.854 36.024 38.000 -0.203 0.000 3.453 99 I HN 0.361 nan 8.210 nan 0.000 0.177 100 D N 2.196 122.567 120.400 -0.048 0.000 2.313 100 D HA 0.222 4.862 4.640 -0.000 0.000 0.247 100 D C 0.837 177.215 176.300 0.130 0.000 1.094 100 D CA 0.183 54.224 54.000 0.069 0.000 0.925 100 D CB 0.520 41.335 40.800 0.024 0.000 1.188 100 D HN 0.247 nan 8.370 nan 0.000 0.430 101 N N 2.149 120.947 118.700 0.163 0.000 2.714 101 N HA -0.229 4.511 4.740 -0.000 0.000 0.253 101 N C -0.961 174.600 175.510 0.084 0.000 1.024 101 N CA 0.441 53.535 53.050 0.073 0.000 0.726 101 N CB -0.915 37.536 38.487 -0.059 0.000 0.908 101 N HN 0.472 nan 8.380 nan 0.000 0.542 102 D N 1.123 121.623 120.400 0.167 0.000 2.688 102 D HA 0.369 5.009 4.640 -0.000 0.000 0.228 102 D C 0.058 176.337 176.300 -0.034 0.000 1.116 102 D CA 0.072 54.177 54.000 0.174 0.000 1.023 102 D CB -0.258 40.727 40.800 0.308 0.000 1.100 102 D HN 0.507 nan 8.370 nan 0.000 0.487 103 I N 1.283 121.740 120.570 -0.188 0.000 2.802 103 I HA 0.465 4.635 4.170 -0.000 0.000 0.298 103 I C -1.574 174.493 176.117 -0.083 0.000 1.176 103 I CA -0.913 60.272 61.300 -0.192 0.000 1.025 103 I CB 1.808 39.540 38.000 -0.446 0.000 1.243 103 I HN 0.078 nan 8.210 nan 0.000 0.424 104 M N 7.342 126.985 119.600 0.072 0.000 2.465 104 M HA 0.526 5.006 4.480 -0.000 0.000 0.284 104 M C -2.354 174.102 176.300 0.260 0.000 1.212 104 M CA -0.604 54.814 55.300 0.198 0.000 0.910 104 M CB 2.270 34.928 32.600 0.097 0.000 1.725 104 M HN 0.527 nan 8.290 nan 0.000 0.477 105 L N 4.384 125.803 121.223 0.328 0.000 2.329 105 L HA 0.660 4.999 4.340 -0.000 0.000 0.279 105 L C -1.211 175.872 176.870 0.356 0.000 1.014 105 L CA -0.718 54.300 54.840 0.298 0.000 0.814 105 L CB 2.174 44.321 42.059 0.146 0.000 1.257 105 L HN 0.680 nan 8.230 nan 0.000 0.424 106 I N 3.269 124.047 120.570 0.347 0.000 2.418 106 I HA 0.329 4.499 4.170 -0.000 0.000 0.287 106 I C -0.361 175.792 176.117 0.061 0.000 1.008 106 I CA -0.595 60.819 61.300 0.190 0.000 1.104 106 I CB 1.963 40.021 38.000 0.097 0.000 1.264 106 I HN 0.469 nan 8.210 nan 0.000 0.438 107 K N 6.876 127.124 120.400 -0.255 0.000 2.201 107 K HA 0.558 4.878 4.320 -0.000 0.000 0.278 107 K C -0.884 175.468 176.600 -0.414 0.000 1.027 107 K CA -0.579 55.219 56.287 -0.816 0.000 0.909 107 K CB 1.041 32.832 32.500 -1.181 0.000 1.062 107 K HN 0.552 nan 8.250 nan 0.000 0.465 108 L N 3.273 124.267 121.223 -0.381 0.000 2.371 108 L HA 0.079 4.418 4.340 -0.000 0.000 0.272 108 L C 1.627 178.381 176.870 -0.193 0.000 1.124 108 L CA -0.293 54.425 54.840 -0.203 0.000 0.816 108 L CB 1.492 43.470 42.059 -0.135 0.000 1.129 108 L HN 0.843 nan 8.230 nan 0.000 0.448 109 S N 1.368 116.995 115.700 -0.122 0.000 2.474 109 S HA -0.064 4.406 4.470 -0.000 0.000 0.235 109 S C 0.350 174.901 174.600 -0.082 0.000 0.997 109 S CA 0.345 58.485 58.200 -0.099 0.000 0.949 109 S CB -0.290 62.871 63.200 -0.066 0.000 0.766 109 S HN 0.746 nan 8.310 nan 0.000 0.517 110 K N -0.331 120.025 120.400 -0.074 0.000 2.542 110 K HA 0.611 4.931 4.320 -0.000 0.000 0.259 110 K C -3.725 172.845 176.600 -0.050 0.000 0.932 110 K CA -2.384 53.871 56.287 -0.052 0.000 0.820 110 K CB 0.953 33.435 32.500 -0.031 0.000 1.345 110 K HN -0.181 nan 8.250 nan 0.000 0.432 111 P HA 0.001 nan 4.420 nan 0.000 0.267 111 P C -0.805 176.494 177.300 -0.003 0.000 1.200 111 P CA -0.106 62.980 63.100 -0.023 0.000 0.772 111 P CB 0.711 32.406 31.700 -0.009 0.000 0.855 112 A N 2.651 125.479 122.820 0.013 0.000 2.371 112 A HA 0.379 4.699 4.320 -0.000 0.000 0.257 112 A C 0.162 177.765 177.584 0.032 0.000 1.089 112 A CA 0.048 52.104 52.037 0.031 0.000 0.794 112 A CB -0.216 18.814 19.000 0.052 0.000 1.029 112 A HN 0.477 nan 8.150 nan 0.000 0.488 113 T N 3.566 118.139 114.554 0.033 0.000 2.728 113 T HA 0.406 4.756 4.350 -0.000 0.000 0.296 113 T C 0.101 174.821 174.700 0.033 0.000 0.940 113 T CA 0.059 62.175 62.100 0.026 0.000 1.013 113 T CB -0.215 68.665 68.868 0.020 0.000 0.912 113 T HN 0.409 nan 8.240 nan 0.000 0.484 114 L N 5.352 126.591 121.223 0.026 0.000 2.367 114 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 114 L C 0.619 177.484 176.870 -0.007 0.000 1.129 114 L CA -0.490 54.364 54.840 0.022 0.000 0.839 114 L CB 0.088 42.162 42.059 0.025 0.000 1.133 114 L HN 0.753 nan 8.230 nan 0.000 0.453 115 N N -0.246 118.434 118.700 -0.033 0.000 3.588 115 N HA 0.157 4.897 4.740 -0.000 0.000 0.340 115 N C 0.328 175.714 175.510 -0.206 0.000 1.609 115 N CA -0.516 52.468 53.050 -0.111 0.000 0.811 115 N CB 0.101 38.522 38.487 -0.110 0.000 2.184 115 N HN 0.202 nan 8.380 nan 0.000 0.577 116 T N -0.710 113.579 114.554 -0.440 0.000 2.833 116 T HA -0.049 4.301 4.350 -0.000 0.000 0.269 116 T C 0.805 175.186 174.700 -0.532 0.000 1.054 116 T CA 1.617 63.380 62.100 -0.562 0.000 1.135 116 T CB -0.542 67.816 68.868 -0.851 0.000 0.869 116 T HN 0.495 nan 8.240 nan 0.000 0.466 117 Y N 0.087 120.289 120.300 -0.163 0.000 2.497 117 Y HA 0.424 4.974 4.550 -0.000 0.000 0.265 117 Y C 0.594 176.493 175.900 -0.002 0.000 1.111 117 Y CA -0.499 57.484 58.100 -0.196 0.000 1.288 117 Y CB 0.572 38.793 38.460 -0.399 0.000 1.082 117 Y HN -0.072 nan 8.280 nan 0.000 0.536 118 V N 2.020 121.998 119.914 0.107 0.000 2.482 118 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 118 V C -0.829 175.316 176.094 0.086 0.000 1.026 118 V CA -0.758 61.615 62.300 0.122 0.000 0.856 118 V CB 1.512 33.408 31.823 0.123 0.000 1.001 118 V HN 0.033 nan 8.190 nan 0.000 0.424 119 Q N 4.554 124.422 119.800 0.114 0.000 2.340 119 Q HA 0.512 4.852 4.340 -0.000 0.000 0.276 119 Q C -2.921 173.169 176.000 0.150 0.000 1.048 119 Q CA -1.790 54.077 55.803 0.106 0.000 0.832 119 Q CB 3.480 32.274 28.738 0.093 0.000 1.373 119 Q HN 0.373 nan 8.270 nan 0.000 0.409 120 P HA 0.261 nan 4.420 nan 0.000 0.276 120 P C -0.750 176.611 177.300 0.102 0.000 1.252 120 P CA -0.527 62.650 63.100 0.128 0.000 0.802 120 P CB 0.855 32.612 31.700 0.095 0.000 1.035 121 V N 0.864 120.813 119.914 0.059 0.000 2.581 121 V HA 0.690 4.810 4.120 -0.000 0.000 0.303 121 V C -0.321 175.755 176.094 -0.030 0.000 1.041 121 V CA -1.018 61.242 62.300 -0.066 0.000 0.907 121 V CB 1.200 32.824 31.823 -0.332 0.000 0.994 121 V HN 0.726 nan 8.190 nan 0.000 0.442 122 A N 6.541 129.339 122.820 -0.036 0.000 2.425 122 A HA 0.543 4.863 4.320 -0.000 0.000 0.249 122 A C -0.112 177.464 177.584 -0.014 0.000 1.084 122 A CA -0.269 51.759 52.037 -0.015 0.000 0.781 122 A CB 0.002 18.993 19.000 -0.015 0.000 1.019 122 A HN 0.903 nan 8.150 nan 0.000 0.490 123 L N 3.607 124.831 121.223 0.002 0.000 2.436 123 L HA 0.288 4.628 4.340 -0.000 0.000 0.265 123 L C -1.622 175.252 176.870 0.007 0.000 1.168 123 L CA -1.684 53.164 54.840 0.015 0.000 0.815 123 L CB 0.738 42.810 42.059 0.021 0.000 1.109 123 L HN 0.555 nan 8.230 nan 0.000 0.462 124 P HA 0.050 nan 4.420 nan 0.000 0.268 124 P C -0.450 176.847 177.300 -0.005 0.000 1.205 124 P CA -0.272 62.827 63.100 -0.003 0.000 0.771 124 P CB 0.620 32.317 31.700 -0.004 0.000 0.858 128 c N 2.534 121.091 118.600 -0.073 0.000 2.576 128 c HA 0.750 5.320 4.570 -0.000 0.000 0.401 128 c C 1.434 175.451 174.090 -0.122 0.000 1.314 128 c CA 0.192 56.456 56.329 -0.109 0.000 1.855 128 c CB -0.793 41.649 42.510 -0.114 0.000 2.537 128 c HN 1.051 nan 8.230 nan 0.000 0.578 129 A N 7.056 129.778 122.820 -0.163 0.000 2.440 129 A HA 0.535 4.855 4.320 -0.000 0.000 0.251 129 A C -1.242 176.251 177.584 -0.152 0.000 1.089 129 A CA -0.595 51.351 52.037 -0.151 0.000 0.779 129 A CB -0.184 18.712 19.000 -0.173 0.000 1.022 129 A HN 0.800 nan 8.150 nan 0.000 0.492 133 G N 0.369 109.148 108.800 -0.035 0.000 2.213 133 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.236 133 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.236 133 G C 0.521 175.399 174.900 -0.037 0.000 0.991 133 G CA 0.614 45.696 45.100 -0.031 0.000 0.629 133 G HN 1.720 nan 8.290 nan 0.000 0.517 134 T N 2.025 116.549 114.554 -0.050 0.000 2.916 134 T HA 0.451 4.801 4.350 -0.000 0.000 0.303 134 T C 0.457 175.128 174.700 -0.048 0.000 1.025 134 T CA 0.664 62.733 62.100 -0.051 0.000 1.142 134 T CB 1.180 70.004 68.868 -0.073 0.000 0.947 134 T HN 0.421 nan 8.240 nan 0.000 0.544 135 M N 4.118 123.701 119.600 -0.029 0.000 2.180 135 M HA 0.420 4.900 4.480 -0.000 0.000 0.358 135 M C -0.991 175.298 176.300 -0.018 0.000 1.233 135 M CA -0.448 54.842 55.300 -0.017 0.000 1.114 135 M CB -0.386 32.219 32.600 0.009 0.000 1.594 135 M HN 0.717 nan 8.290 nan 0.000 0.467 136 c N 1.598 120.185 118.600 -0.022 0.000 3.108 136 c HA 0.864 5.434 4.570 -0.000 0.000 0.321 136 c C -0.274 173.815 174.090 -0.002 0.000 1.357 136 c CA -0.733 55.583 56.329 -0.022 0.000 1.562 136 c CB 2.469 44.947 42.510 -0.053 0.000 2.003 136 c HN 0.831 nan 8.230 nan 0.000 0.460 137 T N 0.949 115.506 114.554 0.004 0.000 2.824 137 T HA 0.606 4.956 4.350 -0.000 0.000 0.282 137 T C -0.975 173.722 174.700 -0.006 0.000 0.993 137 T CA -0.274 61.836 62.100 0.016 0.000 0.967 137 T CB 1.556 70.455 68.868 0.051 0.000 0.960 137 T HN 0.616 nan 8.240 nan 0.000 0.441 138 V N 3.467 123.364 119.914 -0.028 0.000 2.680 138 V HA 0.900 5.019 4.120 -0.000 0.000 0.309 138 V C -0.772 175.286 176.094 -0.059 0.000 1.052 138 V CA -0.347 61.940 62.300 -0.021 0.000 0.908 138 V CB 1.952 33.770 31.823 -0.009 0.000 1.001 138 V HN 1.099 nan 8.190 nan 0.000 0.431 139 S N 3.927 119.587 115.700 -0.066 0.000 2.588 139 S HA 1.044 5.513 4.470 -0.000 0.000 0.275 139 S C -0.356 174.117 174.600 -0.212 0.000 1.130 139 S CA -0.175 57.917 58.200 -0.180 0.000 0.855 139 S CB 1.861 64.928 63.200 -0.222 0.000 1.116 139 S HN 1.971 nan 8.310 nan 0.000 0.472 140 G N -0.411 108.165 108.800 -0.373 0.000 2.328 140 G HA2 0.406 4.366 3.960 -0.000 0.000 0.295 140 G HA3 0.406 4.366 3.960 -0.000 0.000 0.295 140 G C -1.544 173.081 174.900 -0.459 0.000 1.413 140 G CA -0.786 44.102 45.100 -0.353 0.000 0.817 140 G HN 0.642 nan 8.290 nan 0.000 0.546 141 W N 1.306 122.514 121.300 -0.153 0.000 2.862 141 W HA 0.425 5.085 4.660 -0.000 0.000 0.426 141 W C 0.911 177.345 176.519 -0.143 0.000 0.950 141 W CA -0.169 57.021 57.345 -0.259 0.000 2.150 141 W CB 0.927 30.035 29.460 -0.586 0.000 1.161 141 W HN 0.805 nan 8.180 nan 0.000 0.696 142 G N 1.162 110.037 108.800 0.125 0.000 2.535 142 G HA2 0.051 4.011 3.960 -0.000 0.000 0.282 142 G HA3 0.051 4.011 3.960 -0.000 0.000 0.282 142 G C 0.086 175.038 174.900 0.087 0.000 1.350 142 G CA -0.565 44.620 45.100 0.142 0.000 1.039 142 G HN -0.113 nan 8.290 nan 0.000 0.509 143 N N -0.153 118.597 118.700 0.083 0.000 2.292 143 N HA 0.046 4.785 4.740 -0.000 0.000 0.258 143 N C 1.484 177.018 175.510 0.041 0.000 1.261 143 N CA 0.837 53.922 53.050 0.058 0.000 0.845 143 N CB 1.154 39.674 38.487 0.055 0.000 1.064 143 N HN 0.579 nan 8.380 nan 0.000 0.471 144 T N -1.597 112.975 114.554 0.031 0.000 2.990 144 T HA 0.126 4.476 4.350 -0.000 0.000 0.249 144 T C 0.874 175.587 174.700 0.022 0.000 1.039 144 T CA -0.102 62.009 62.100 0.019 0.000 1.036 144 T CB -0.078 68.797 68.868 0.011 0.000 0.994 144 T HN 0.539 nan 8.240 nan 0.000 0.489 145 M N 1.998 121.613 119.600 0.025 0.000 2.503 145 M HA -0.174 4.306 4.480 -0.000 0.000 0.199 145 M C -0.260 176.052 176.300 0.021 0.000 0.466 145 M CA 0.636 55.951 55.300 0.025 0.000 0.510 145 M CB -2.391 30.226 32.600 0.028 0.000 1.858 145 M HN 0.682 nan 8.290 nan 0.000 0.799 146 S N -2.640 113.071 115.700 0.019 0.000 2.595 146 S HA 0.603 5.072 4.470 -0.000 0.000 0.281 146 S C 0.285 174.895 174.600 0.016 0.000 1.117 146 S CA -0.269 57.941 58.200 0.017 0.000 0.873 146 S CB 2.226 65.436 63.200 0.016 0.000 1.108 146 S HN 0.203 nan 8.310 nan 0.000 0.477 147 S N 0.352 116.062 115.700 0.015 0.000 2.496 147 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 147 S C 1.648 176.258 174.600 0.016 0.000 0.996 147 S CA 1.393 59.602 58.200 0.015 0.000 0.927 147 S CB -0.776 62.432 63.200 0.014 0.000 0.774 147 S HN 0.918 nan 8.310 nan 0.000 0.524 148 T N 0.022 114.586 114.554 0.017 0.000 2.866 148 T HA 0.401 4.750 4.350 -0.000 0.000 0.250 148 T C 0.987 175.699 174.700 0.020 0.000 1.033 148 T CA 0.517 62.629 62.100 0.019 0.000 1.145 148 T CB -0.800 68.080 68.868 0.020 0.000 0.866 148 T HN 0.350 nan 8.240 nan 0.000 0.434 149 A N 2.884 125.715 122.820 0.018 0.000 2.476 149 A HA 0.368 4.688 4.320 -0.000 0.000 0.275 149 A C 0.270 177.862 177.584 0.013 0.000 1.133 149 A CA -0.399 51.647 52.037 0.015 0.000 0.797 149 A CB -0.584 18.420 19.000 0.007 0.000 1.081 149 A HN 0.515 nan 8.150 nan 0.000 0.510 153 N N 1.416 120.167 118.700 0.085 0.000 2.457 153 N HA 0.132 4.872 4.740 -0.000 0.000 0.180 153 N C -0.138 175.463 175.510 0.152 0.000 1.050 153 N CA 0.430 53.527 53.050 0.078 0.000 0.906 153 N CB 0.121 38.610 38.487 0.004 0.000 0.968 153 N HN 0.431 nan 8.380 nan 0.000 0.445 154 K N 1.347 121.791 120.400 0.073 0.000 2.185 154 K HA 0.201 4.521 4.320 -0.000 0.000 0.269 154 K C -0.824 175.639 176.600 -0.228 0.000 0.987 154 K CA -0.918 55.288 56.287 -0.135 0.000 0.865 154 K CB 2.153 34.565 32.500 -0.147 0.000 1.090 154 K HN -0.085 nan 8.250 nan 0.000 0.450 155 L N 3.533 124.460 121.223 -0.493 0.000 2.601 155 L HA -0.099 4.241 4.340 -0.000 0.000 0.277 155 L C -0.294 176.314 176.870 -0.437 0.000 1.219 155 L CA 1.079 55.437 54.840 -0.804 0.000 0.915 155 L CB 0.150 41.771 42.059 -0.731 0.000 1.160 155 L HN 0.454 nan 8.230 nan 0.000 0.494 156 Q N 4.301 123.833 119.800 -0.446 0.000 2.245 156 Q HA 0.419 4.759 4.340 -0.000 0.000 0.256 156 Q C -0.849 174.942 176.000 -0.349 0.000 0.942 156 Q CA -0.347 55.274 55.803 -0.303 0.000 0.896 156 Q CB 1.911 30.513 28.738 -0.226 0.000 1.272 156 Q HN 0.703 nan 8.270 nan 0.000 0.442 157 c N 1.902 120.230 118.600 -0.454 0.000 2.614 157 c HA 0.825 5.395 4.570 -0.000 0.000 0.320 157 c C -0.791 172.866 174.090 -0.722 0.000 1.200 157 c CA -0.574 55.422 56.329 -0.554 0.000 1.700 157 c CB 1.634 43.784 42.510 -0.599 0.000 2.275 157 c HN 0.785 nan 8.230 nan 0.000 0.492 158 L N 2.917 123.901 121.223 -0.398 0.000 2.549 158 L HA 0.480 4.820 4.340 -0.000 0.000 0.259 158 L C -1.293 175.573 176.870 -0.007 0.000 0.934 158 L CA -0.078 54.647 54.840 -0.192 0.000 0.865 158 L CB 1.585 43.598 42.059 -0.076 0.000 1.352 158 L HN 0.780 nan 8.230 nan 0.000 0.410 159 N N 5.287 124.064 118.700 0.128 0.000 2.426 159 N HA 0.791 5.531 4.740 -0.000 0.000 0.275 159 N C -1.049 174.556 175.510 0.159 0.000 1.019 159 N CA -0.403 52.732 53.050 0.142 0.000 0.941 159 N CB 1.281 39.881 38.487 0.188 0.000 1.123 159 N HN 0.618 nan 8.380 nan 0.000 0.486 160 I N -1.223 119.373 120.570 0.043 0.000 2.686 160 I HA 0.700 4.870 4.170 -0.000 0.000 0.295 160 I C -2.868 173.162 176.117 -0.144 0.000 1.114 160 I CA -2.529 58.719 61.300 -0.087 0.000 1.038 160 I CB 2.941 40.879 38.000 -0.104 0.000 1.238 160 I HN 0.281 nan 8.210 nan 0.000 0.420 161 P HA 0.445 nan 4.420 nan 0.000 0.284 161 P C -0.607 176.623 177.300 -0.116 0.000 1.258 161 P CA -0.432 62.577 63.100 -0.152 0.000 0.824 161 P CB 1.922 33.529 31.700 -0.155 0.000 1.038 162 I N 2.034 122.570 120.570 -0.057 0.000 2.496 162 I HA 0.139 4.309 4.170 -0.000 0.000 0.285 162 I C 0.833 176.958 176.117 0.013 0.000 1.080 162 I CA -0.406 60.900 61.300 0.011 0.000 1.404 162 I CB 0.225 38.184 38.000 -0.069 0.000 1.403 162 I HN 0.095 nan 8.210 nan 0.000 0.539 163 L N 5.116 126.383 121.223 0.074 0.000 2.399 163 L HA 0.351 4.691 4.340 -0.000 0.000 0.265 163 L C 0.739 177.656 176.870 0.078 0.000 1.089 163 L CA -0.612 54.258 54.840 0.050 0.000 0.802 163 L CB 1.337 43.423 42.059 0.046 0.000 1.180 163 L HN 0.670 nan 8.230 nan 0.000 0.454 164 S N -0.175 115.557 115.700 0.054 0.000 2.600 164 S HA -0.012 4.458 4.470 -0.000 0.000 0.265 164 S C 0.827 175.501 174.600 0.123 0.000 1.325 164 S CA -0.268 57.979 58.200 0.078 0.000 1.002 164 S CB 0.455 63.685 63.200 0.050 0.000 0.921 164 S HN 0.638 nan 8.310 nan 0.000 0.554 165 Y N 1.964 122.290 120.300 0.042 0.000 2.181 165 Y HA -0.155 4.395 4.550 -0.000 0.000 0.288 165 Y C 2.433 178.362 175.900 0.047 0.000 1.146 165 Y CA 2.071 60.205 58.100 0.057 0.000 1.164 165 Y CB -0.723 37.765 38.460 0.047 0.000 0.982 165 Y HN 0.742 nan 8.280 nan 0.000 0.515 166 S N 0.544 116.175 115.700 -0.115 0.000 2.365 166 S HA -0.240 4.230 4.470 -0.000 0.000 0.225 166 S C 1.458 175.949 174.600 -0.182 0.000 1.039 166 S CA 1.632 59.712 58.200 -0.200 0.000 1.033 166 S CB -0.507 62.660 63.200 -0.054 0.000 0.887 166 S HN 0.562 nan 8.310 nan 0.000 0.447 167 D N 0.401 120.743 120.400 -0.096 0.000 2.117 167 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 167 D C 2.100 178.338 176.300 -0.103 0.000 0.987 167 D CA 0.702 54.653 54.000 -0.082 0.000 0.829 167 D CB -0.598 40.179 40.800 -0.039 0.000 0.961 167 D HN 0.388 nan 8.370 nan 0.000 0.460 168 c N 0.893 119.447 118.600 -0.078 0.000 2.453 168 c HA -0.062 4.508 4.570 -0.000 0.000 0.277 168 c C 2.394 176.446 174.090 -0.064 0.000 1.262 168 c CA 0.818 57.133 56.329 -0.022 0.000 1.718 168 c CB -1.231 41.329 42.510 0.084 0.000 2.031 168 c HN 0.347 nan 8.230 nan 0.000 0.480 169 N N 0.404 118.954 118.700 -0.251 0.000 2.244 169 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 169 N C 1.237 176.658 175.510 -0.149 0.000 1.016 169 N CA 1.167 54.074 53.050 -0.239 0.000 0.866 169 N CB -0.384 37.767 38.487 -0.561 0.000 0.980 169 N HN 0.526 nan 8.380 nan 0.000 0.430 170 N N 0.539 119.134 118.700 -0.176 0.000 2.166 170 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 170 N C 1.678 177.078 175.510 -0.183 0.000 1.019 170 N CA 0.947 53.909 53.050 -0.146 0.000 0.856 170 N CB -0.414 37.995 38.487 -0.130 0.000 0.993 170 N HN 0.161 nan 8.380 nan 0.000 0.426 171 S N -0.595 114.945 115.700 -0.266 0.000 2.387 171 S HA -0.004 4.466 4.470 -0.000 0.000 0.226 171 S C -0.072 174.139 174.600 -0.648 0.000 1.026 171 S CA 0.772 58.658 58.200 -0.523 0.000 0.972 171 S CB -0.033 62.721 63.200 -0.743 0.000 0.814 171 S HN 0.355 nan 8.310 nan 0.000 0.477 172 Y N 0.777 121.049 120.300 -0.047 0.000 2.584 172 Y HA 0.399 4.949 4.550 -0.000 0.000 0.358 172 Y C -2.985 172.935 175.900 0.034 0.000 1.028 172 Y CA -3.442 54.671 58.100 0.021 0.000 1.148 172 Y CB -0.133 38.434 38.460 0.179 0.000 1.126 172 Y HN 0.002 nan 8.280 nan 0.000 0.658 173 P HA 0.045 nan 4.420 nan 0.000 0.256 173 P C 1.038 178.394 177.300 0.095 0.000 1.173 173 P CA 1.596 64.729 63.100 0.055 0.000 0.768 173 P CB 0.425 32.133 31.700 0.014 0.000 0.758 174 G N 3.303 112.162 108.800 0.100 0.000 2.155 174 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.257 174 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.257 174 G C 0.680 175.661 174.900 0.135 0.000 0.983 174 G CA 0.388 45.553 45.100 0.109 0.000 0.676 174 G HN 0.500 nan 8.290 nan 0.000 0.528 175 M N -0.375 119.342 119.600 0.195 0.000 2.367 175 M HA 0.342 4.822 4.480 -0.000 0.000 0.256 175 M C 0.318 176.800 176.300 0.304 0.000 1.091 175 M CA 0.263 55.695 55.300 0.219 0.000 1.049 175 M CB 0.536 33.301 32.600 0.276 0.000 1.406 175 M HN 0.046 nan 8.290 nan 0.000 0.498 176 I N 2.307 123.064 120.570 0.312 0.000 2.312 176 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 176 I C 0.893 177.190 176.117 0.299 0.000 1.031 176 I CA 0.044 61.547 61.300 0.338 0.000 1.293 176 I CB 0.406 38.617 38.000 0.352 0.000 1.403 176 I HN 0.176 nan 8.210 nan 0.000 0.484 177 T N 2.047 116.744 114.554 0.239 0.000 2.884 177 T HA 0.234 4.584 4.350 -0.000 0.000 0.277 177 T C 1.172 175.941 174.700 0.115 0.000 0.976 177 T CA -0.525 61.668 62.100 0.155 0.000 0.956 177 T CB 0.789 69.732 68.868 0.125 0.000 1.113 177 T HN 0.655 nan 8.240 nan 0.000 0.554 178 N N 0.147 118.868 118.700 0.035 0.000 2.364 178 N HA -0.045 4.694 4.740 -0.000 0.000 0.183 178 N C 1.576 177.087 175.510 0.002 0.000 1.022 178 N CA 0.743 53.779 53.050 -0.023 0.000 0.883 178 N CB -0.228 38.217 38.487 -0.069 0.000 0.965 178 N HN 0.664 nan 8.380 nan 0.000 0.438 179 A N -0.321 122.535 122.820 0.060 0.000 2.307 179 A HA 0.339 4.659 4.320 -0.000 0.000 0.218 179 A C 0.387 178.116 177.584 0.242 0.000 1.228 179 A CA -0.203 51.908 52.037 0.124 0.000 0.857 179 A CB -0.124 19.005 19.000 0.214 0.000 0.897 179 A HN 0.301 nan 8.150 nan 0.000 0.495 180 M N -0.499 119.237 119.600 0.226 0.000 2.572 180 M HA 0.677 5.156 4.480 -0.000 0.000 0.299 180 M C -0.925 175.552 176.300 0.295 0.000 1.205 180 M CA -0.788 54.642 55.300 0.216 0.000 0.876 180 M CB 2.390 35.101 32.600 0.185 0.000 1.728 180 M HN 0.351 nan 8.290 nan 0.000 0.458 181 F N -0.904 119.115 119.950 0.115 0.000 2.645 181 F HA 0.833 5.360 4.527 -0.000 0.000 0.310 181 F C -1.626 174.249 175.800 0.124 0.000 1.102 181 F CA -1.167 56.906 58.000 0.122 0.000 0.952 181 F CB 0.877 39.940 39.000 0.105 0.000 1.326 181 F HN 0.514 nan 8.300 nan 0.000 0.456 182 c N 2.187 120.931 118.600 0.240 0.000 2.365 182 c HA 0.945 5.515 4.570 -0.000 0.000 0.349 182 c C -0.024 174.219 174.090 0.255 0.000 1.191 182 c CA -0.058 56.353 56.329 0.137 0.000 2.114 182 c CB 0.719 43.298 42.510 0.115 0.000 2.367 182 c HN 1.071 nan 8.230 nan 0.000 0.530 183 A N 2.291 125.236 122.820 0.209 0.000 2.547 183 A HA 0.613 4.933 4.320 -0.000 0.000 0.279 183 A C -1.452 176.163 177.584 0.051 0.000 1.088 183 A CA -0.382 51.712 52.037 0.095 0.000 0.796 183 A CB 0.187 19.155 19.000 -0.053 0.000 1.308 183 A HN 0.775 nan 8.150 nan 0.000 0.415 184 Y N 2.493 122.822 120.300 0.049 0.000 2.336 184 Y HA 0.320 4.870 4.550 -0.000 0.000 0.335 184 Y C 1.371 177.281 175.900 0.016 0.000 1.046 184 Y CA -0.432 57.685 58.100 0.030 0.000 1.198 184 Y CB 1.089 39.565 38.460 0.028 0.000 1.182 184 Y HN 0.633 nan 8.280 nan 0.000 0.502 185 L N 1.605 122.899 121.223 0.118 0.000 2.275 185 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 185 L C 1.510 178.416 176.870 0.059 0.000 1.119 185 L CA 1.240 56.109 54.840 0.050 0.000 0.790 185 L CB -0.185 41.878 42.059 0.006 0.000 0.919 185 L HN 0.750 nan 8.230 nan 0.000 0.443 186 E N 0.256 120.514 120.200 0.097 0.000 2.427 186 E HA 0.078 4.428 4.350 -0.000 0.000 0.196 186 E C 0.757 177.390 176.600 0.055 0.000 1.028 186 E CA 0.355 56.791 56.400 0.060 0.000 0.864 186 E CB 0.077 29.807 29.700 0.049 0.000 0.813 186 E HN 0.457 nan 8.360 nan 0.000 0.514 187 G N 2.305 111.162 108.800 0.095 0.000 3.399 187 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.685 187 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.685 187 G C -0.854 174.076 174.900 0.050 0.000 0.952 187 G CA -0.177 44.972 45.100 0.082 0.000 0.793 187 G HN 0.143 nan 8.290 nan 0.000 0.492 188 K N 0.523 120.958 120.400 0.058 0.000 7.323 188 K HA -0.014 4.306 4.320 -0.000 0.000 0.689 188 K C -0.373 176.340 176.600 0.187 0.000 2.565 188 K CA 1.549 57.897 56.287 0.103 0.000 1.883 188 K CB -0.119 32.426 32.500 0.075 0.000 1.982 188 K HN 1.122 nan 8.250 nan 0.000 0.295 189 D N -0.161 120.320 120.400 0.135 0.000 2.755 189 D HA 0.261 4.901 4.640 -0.000 0.000 0.277 189 D C -1.083 175.280 176.300 0.106 0.000 1.261 189 D CA 0.155 54.239 54.000 0.140 0.000 0.759 189 D CB 1.257 42.131 40.800 0.122 0.000 1.279 189 D HN 0.345 nan 8.370 nan 0.000 0.420 190 S N -0.388 115.387 115.700 0.124 0.000 2.669 190 S HA 0.774 5.244 4.470 -0.000 0.000 0.270 190 S C 0.038 174.677 174.600 0.065 0.000 1.225 190 S CA -0.466 57.793 58.200 0.098 0.000 0.991 190 S CB 1.484 64.774 63.200 0.150 0.000 0.987 190 S HN 0.695 nan 8.310 nan 0.000 0.552 191 c N 0.657 119.294 118.600 0.061 0.000 3.336 191 c HA 0.519 5.089 4.570 -0.000 0.000 0.339 191 c C -1.105 173.031 174.090 0.076 0.000 1.468 191 c CA -0.728 55.637 56.329 0.059 0.000 1.287 191 c CB 1.233 43.778 42.510 0.057 0.000 1.682 191 c HN 1.138 nan 8.230 nan 0.000 0.451 192 Q N 1.430 121.276 119.800 0.076 0.000 2.304 192 Q HA 0.397 4.737 4.340 -0.000 0.000 0.301 192 Q C 0.857 176.937 176.000 0.132 0.000 1.063 192 Q CA 0.965 56.828 55.803 0.100 0.000 0.947 192 Q CB 0.214 29.000 28.738 0.080 0.000 1.201 192 Q HN 1.908 nan 8.270 nan 0.000 0.389 193 G N 2.757 111.659 108.800 0.170 0.000 2.254 193 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.225 193 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.225 193 G C 0.368 175.446 174.900 0.297 0.000 1.003 193 G CA 0.200 45.448 45.100 0.247 0.000 0.622 193 G HN 0.692 nan 8.290 nan 0.000 0.507 194 D N 1.202 121.716 120.400 0.191 0.000 2.346 194 D HA 0.210 4.850 4.640 -0.000 0.000 0.206 194 D C 1.354 177.737 176.300 0.137 0.000 1.001 194 D CA 0.753 54.847 54.000 0.157 0.000 0.871 194 D CB 0.073 40.934 40.800 0.102 0.000 0.943 194 D HN 0.377 nan 8.370 nan 0.000 0.518 195 S N -0.212 115.571 115.700 0.139 0.000 2.599 195 S HA 0.230 4.700 4.470 -0.000 0.000 0.303 195 S C 1.609 176.223 174.600 0.024 0.000 1.267 195 S CA 0.885 59.164 58.200 0.132 0.000 1.055 195 S CB 0.655 64.006 63.200 0.252 0.000 0.790 195 S HN 0.490 nan 8.310 nan 0.000 0.500 196 G N 2.217 111.024 108.800 0.012 0.000 2.234 196 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 196 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 196 G C 0.473 175.408 174.900 0.058 0.000 0.987 196 G CA 0.071 45.163 45.100 -0.015 0.000 0.625 196 G HN 1.162 nan 8.290 nan 0.000 0.532 197 G N 0.804 109.660 108.800 0.093 0.000 2.684 197 G HA2 0.553 4.513 3.960 -0.000 0.000 0.255 197 G HA3 0.553 4.513 3.960 -0.000 0.000 0.255 197 G C -1.752 173.232 174.900 0.141 0.000 1.219 197 G CA -0.080 45.090 45.100 0.116 0.000 0.901 197 G HN 0.395 nan 8.290 nan 0.000 0.548 198 P HA 0.354 nan 4.420 nan 0.000 0.281 198 P C -0.916 176.450 177.300 0.111 0.000 1.249 198 P CA -0.437 62.757 63.100 0.155 0.000 0.810 198 P CB 1.965 33.810 31.700 0.241 0.000 1.008 199 V N 3.229 123.191 119.914 0.080 0.000 2.380 199 V HA 0.194 4.313 4.120 -0.000 0.000 0.286 199 V C 0.070 176.173 176.094 0.016 0.000 1.015 199 V CA -0.623 61.679 62.300 0.003 0.000 0.834 199 V CB 1.820 33.597 31.823 -0.078 0.000 1.009 199 V HN 0.267 nan 8.190 nan 0.000 0.428 200 V N 4.077 123.992 119.914 0.001 0.000 2.417 200 V HA 0.537 4.657 4.120 -0.000 0.000 0.291 200 V C -0.196 175.885 176.094 -0.023 0.000 1.024 200 V CA -0.365 61.919 62.300 -0.027 0.000 0.861 200 V CB 1.618 33.408 31.823 -0.055 0.000 0.985 200 V HN 0.968 nan 8.190 nan 0.000 0.436 201 c N 3.086 121.665 118.600 -0.034 0.000 2.431 201 c HA 0.497 5.067 4.570 -0.000 0.000 0.321 201 c C 0.709 174.778 174.090 -0.034 0.000 1.202 201 c CA -1.242 55.066 56.329 -0.035 0.000 1.398 201 c CB 0.256 42.733 42.510 -0.055 0.000 2.047 201 c HN 1.044 nan 8.230 nan 0.000 0.465 202 N N 1.255 119.941 118.700 -0.023 0.000 2.735 202 N HA -0.151 4.589 4.740 -0.000 0.000 0.248 202 N C 1.013 176.511 175.510 -0.021 0.000 1.083 202 N CA 1.274 54.312 53.050 -0.020 0.000 0.703 202 N CB -0.897 37.575 38.487 -0.025 0.000 1.005 202 N HN 1.679 nan 8.380 nan 0.000 0.550 203 G N -1.410 107.377 108.800 -0.022 0.000 2.162 203 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.260 203 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.260 203 G C -0.053 174.816 174.900 -0.051 0.000 0.976 203 G CA 0.972 46.054 45.100 -0.030 0.000 0.655 203 G HN 0.587 nan 8.290 nan 0.000 0.533 210 Q N 2.132 121.957 119.800 0.042 0.000 2.339 210 Q HA 0.467 4.806 4.340 -0.000 0.000 0.205 210 Q C 0.634 176.772 176.000 0.230 0.000 0.925 210 Q CA 0.899 56.731 55.803 0.048 0.000 0.898 210 Q CB 1.454 30.145 28.738 -0.078 0.000 1.013 210 Q HN 0.764 nan 8.270 nan 0.000 0.504 211 G N -0.439 108.535 108.800 0.291 0.000 2.694 211 G HA2 0.537 4.497 3.960 -0.000 0.000 0.290 211 G HA3 0.537 4.497 3.960 -0.000 0.000 0.290 211 G C -1.554 173.510 174.900 0.273 0.000 1.386 211 G CA -0.352 45.003 45.100 0.425 0.000 0.872 211 G HN -0.072 nan 8.290 nan 0.000 0.475 212 V N 0.549 120.633 119.914 0.284 0.000 2.531 212 V HA 0.335 4.455 4.120 -0.000 0.000 0.301 212 V C 0.212 176.454 176.094 0.247 0.000 1.034 212 V CA -0.727 61.705 62.300 0.220 0.000 0.865 212 V CB 1.764 33.678 31.823 0.151 0.000 0.995 212 V HN 0.641 nan 8.190 nan 0.000 0.424 213 V N 4.138 124.197 119.914 0.242 0.000 2.475 213 V HA 0.065 4.185 4.120 -0.000 0.000 0.292 213 V C 1.096 177.206 176.094 0.026 0.000 1.003 213 V CA 1.319 63.682 62.300 0.104 0.000 1.120 213 V CB 0.669 32.575 31.823 0.138 0.000 0.937 213 V HN 1.082 nan 8.190 nan 0.000 0.476 214 S N 5.365 120.967 115.700 -0.164 0.000 3.036 214 S HA 0.373 4.843 4.470 -0.000 0.000 0.194 214 S C 0.034 174.683 174.600 0.082 0.000 0.797 214 S CA 0.007 58.240 58.200 0.055 0.000 0.822 214 S CB 0.515 63.732 63.200 0.028 0.000 0.810 214 S HN 0.868 nan 8.310 nan 0.000 0.629 215 W N -0.025 121.121 121.300 -0.257 0.000 2.961 215 W HA 0.663 5.323 4.660 -0.000 0.000 0.368 215 W C -0.440 175.919 176.519 -0.265 0.000 1.213 215 W CA -0.539 56.649 57.345 -0.262 0.000 1.173 215 W CB 0.409 29.711 29.460 -0.263 0.000 1.487 215 W HN 0.666 nan 8.180 nan 0.000 0.585 216 G N -0.270 108.637 108.800 0.178 0.000 2.368 216 G HA2 0.447 4.407 3.960 -0.000 0.000 0.293 216 G HA3 0.447 4.407 3.960 -0.000 0.000 0.293 216 G C -2.740 172.339 174.900 0.298 0.000 1.467 216 G CA -0.943 44.216 45.100 0.099 0.000 0.804 216 G HN 0.482 nan 8.290 nan 0.000 0.535 220 c N 0.764 119.419 118.600 0.092 0.000 3.359 220 c HA 0.791 5.361 4.570 -0.000 0.000 0.194 220 c C -0.290 173.849 174.090 0.081 0.000 1.659 220 c CA -0.530 55.848 56.329 0.082 0.000 1.338 220 c CB -1.200 41.348 42.510 0.064 0.000 2.109 220 c HN 0.655 nan 8.230 nan 0.000 0.518 221 E N 0.329 120.580 120.200 0.086 0.000 3.086 221 E HA 0.087 4.437 4.350 -0.000 0.000 0.312 221 E C -3.052 173.583 176.600 0.057 0.000 1.147 221 E CA -0.923 55.520 56.400 0.072 0.000 0.914 221 E CB 0.889 30.645 29.700 0.092 0.000 1.154 221 E HN 0.012 nan 8.360 nan 0.000 0.475 222 P HA 0.095 nan 4.420 nan 0.000 0.268 222 P C 0.730 178.024 177.300 -0.010 0.000 1.204 222 P CA 1.299 64.411 63.100 0.020 0.000 0.768 222 P CB 0.505 32.213 31.700 0.012 0.000 0.842 223 G N 2.623 111.403 108.800 -0.034 0.000 2.184 223 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.264 223 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.264 223 G C 0.143 174.931 174.900 -0.186 0.000 0.975 223 G CA -0.090 44.946 45.100 -0.105 0.000 0.642 223 G HN 0.640 nan 8.290 nan 0.000 0.536 224 N N 1.705 120.355 118.700 -0.083 0.000 2.844 224 N HA 0.364 5.104 4.740 -0.000 0.000 0.268 224 N C -2.712 172.864 175.510 0.110 0.000 1.574 224 N CA -1.272 51.765 53.050 -0.022 0.000 0.838 224 N CB 2.035 40.609 38.487 0.145 0.000 1.177 224 N HN 0.252 nan 8.380 nan 0.000 0.495 225 P HA 0.105 nan 4.420 nan 0.000 0.274 225 P C 0.417 177.790 177.300 0.121 0.000 1.246 225 P CA -0.050 63.113 63.100 0.104 0.000 0.795 225 P CB 0.858 32.593 31.700 0.058 0.000 1.006 226 G N 0.194 109.030 108.800 0.060 0.000 2.483 226 G HA2 0.401 4.361 3.960 -0.000 0.000 0.248 226 G HA3 0.401 4.361 3.960 -0.000 0.000 0.248 226 G C -0.525 174.115 174.900 -0.434 0.000 1.248 226 G CA -0.379 44.614 45.100 -0.179 0.000 0.838 226 G HN 0.350 nan 8.290 nan 0.000 0.566 227 V N 1.709 121.070 119.914 -0.920 0.000 2.483 227 V HA 0.493 4.612 4.120 -0.000 0.000 0.295 227 V C -0.902 174.459 176.094 -1.222 0.000 1.035 227 V CA -0.557 61.108 62.300 -1.058 0.000 0.896 227 V CB 1.041 31.814 31.823 -1.750 0.000 0.986 227 V HN 0.641 nan 8.190 nan 0.000 0.447 228 Y N 1.423 121.295 120.300 -0.715 0.000 2.499 228 Y HA 0.711 5.260 4.550 -0.000 0.000 0.347 228 Y C 0.436 176.095 175.900 -0.403 0.000 0.987 228 Y CA -0.859 56.861 58.100 -0.634 0.000 1.044 228 Y CB 1.862 39.699 38.460 -1.039 0.000 1.245 228 Y HN 0.721 nan 8.280 nan 0.000 0.461 229 A N 2.572 125.428 122.820 0.061 0.000 2.450 229 A HA 0.225 4.545 4.320 -0.000 0.000 0.255 229 A C 0.097 177.947 177.584 0.442 0.000 1.096 229 A CA -0.583 51.598 52.037 0.240 0.000 0.778 229 A CB 0.100 19.222 19.000 0.203 0.000 1.031 229 A HN 0.735 nan 8.150 nan 0.000 0.494 230 K N 3.664 124.388 120.400 0.540 0.000 2.127 230 K HA 0.267 4.587 4.320 -0.000 0.000 0.261 230 K C 0.726 177.578 176.600 0.421 0.000 1.129 230 K CA -0.310 56.295 56.287 0.531 0.000 0.993 230 K CB -0.067 32.636 32.500 0.339 0.000 1.410 230 K HN 0.539 nan 8.250 nan 0.000 0.380 231 V N 2.736 122.908 119.914 0.430 0.000 2.380 231 V HA -0.386 3.734 4.120 -0.000 0.000 0.251 231 V C 2.389 178.644 176.094 0.268 0.000 1.063 231 V CA 2.043 64.590 62.300 0.411 0.000 1.055 231 V CB -1.072 30.915 31.823 0.272 0.000 0.657 231 V HN 0.982 nan 8.190 nan 0.000 0.455 232 c N 0.823 119.491 118.600 0.115 0.000 2.409 232 c HA -0.068 4.502 4.570 -0.000 0.000 0.288 232 c C 2.284 176.357 174.090 -0.030 0.000 1.395 232 c CA 0.702 57.047 56.329 0.027 0.000 1.792 232 c CB -1.812 40.678 42.510 -0.033 0.000 1.847 232 c HN 0.734 nan 8.230 nan 0.000 0.534 233 I N -4.215 116.273 120.570 -0.137 0.000 3.883 233 I HA 0.390 4.560 4.170 -0.000 0.000 0.326 233 I C 1.011 176.898 176.117 -0.383 0.000 1.283 233 I CA 0.237 61.358 61.300 -0.297 0.000 1.161 233 I CB -0.489 37.255 38.000 -0.427 0.000 1.012 233 I HN 0.077 nan 8.210 nan 0.000 0.421 234 F N 0.770 120.781 119.950 0.102 0.000 2.653 234 F HA 0.322 4.848 4.527 -0.000 0.000 0.304 234 F C 1.809 177.730 175.800 0.201 0.000 1.092 234 F CA -0.342 57.771 58.000 0.189 0.000 1.279 234 F CB -0.587 38.556 39.000 0.238 0.000 1.044 234 F HN 0.019 nan 8.300 nan 0.000 0.564 235 N N 1.022 119.860 118.700 0.229 0.000 2.094 235 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 235 N C 1.413 176.994 175.510 0.119 0.000 1.023 235 N CA 1.719 54.854 53.050 0.142 0.000 0.857 235 N CB -0.164 38.365 38.487 0.070 0.000 1.013 235 N HN 0.306 nan 8.380 nan 0.000 0.426 236 D N -0.354 120.131 120.400 0.141 0.000 2.078 236 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 236 D C 1.770 178.155 176.300 0.141 0.000 0.990 236 D CA 0.776 54.846 54.000 0.116 0.000 0.827 236 D CB -0.539 40.336 40.800 0.126 0.000 0.975 236 D HN 0.367 nan 8.370 nan 0.000 0.451 237 W N 1.923 123.285 121.300 0.103 0.000 2.358 237 W HA -0.121 4.539 4.660 -0.000 0.000 0.303 237 W C 2.195 178.721 176.519 0.012 0.000 1.208 237 W CA 1.088 58.488 57.345 0.092 0.000 1.274 237 W CB -0.501 29.106 29.460 0.245 0.000 1.138 237 W HN -0.096 nan 8.180 nan 0.000 0.515 238 L N -0.497 120.709 121.223 -0.029 0.000 2.017 238 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 238 L C 2.486 179.116 176.870 -0.400 0.000 1.073 238 L CA 1.962 56.620 54.840 -0.303 0.000 0.745 238 L CB -1.472 40.568 42.059 -0.031 0.000 0.894 238 L HN -0.121 nan 8.230 nan 0.000 0.432 239 T N -0.970 113.452 114.554 -0.220 0.000 2.708 239 T HA -0.166 4.184 4.350 -0.000 0.000 0.266 239 T C 2.159 176.702 174.700 -0.261 0.000 1.037 239 T CA 1.713 63.687 62.100 -0.210 0.000 1.146 239 T CB -0.146 68.661 68.868 -0.103 0.000 0.865 239 T HN 0.252 nan 8.240 nan 0.000 0.435 240 S N 1.081 116.635 115.700 -0.243 0.000 2.368 240 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 240 S C 2.404 176.797 174.600 -0.346 0.000 1.030 240 S CA 1.412 59.472 58.200 -0.233 0.000 0.999 240 S CB -0.641 62.467 63.200 -0.155 0.000 0.844 240 S HN 0.536 nan 8.310 nan 0.000 0.459 241 T N 2.391 116.604 114.554 -0.567 0.000 2.821 241 T HA 0.060 4.410 4.350 -0.000 0.000 0.267 241 T C 1.628 175.899 174.700 -0.715 0.000 1.046 241 T CA 0.999 62.701 62.100 -0.663 0.000 1.139 241 T CB -0.278 67.941 68.868 -1.083 0.000 0.871 241 T HN 0.339 nan 8.240 nan 0.000 0.454 242 M N 0.565 119.629 119.600 -0.893 0.000 2.630 242 M HA 0.153 4.633 4.480 -0.000 0.000 0.254 242 M C 2.206 178.317 176.300 -0.314 0.000 1.092 242 M CA 0.463 55.108 55.300 -1.091 0.000 1.087 242 M CB -0.114 31.796 32.600 -1.150 0.000 1.453 242 M HN 0.255 nan 8.290 nan 0.000 0.509 243 A N -0.835 121.852 122.820 -0.221 0.000 2.288 243 A HA 0.179 4.499 4.320 -0.000 0.000 0.216 243 A C 0.916 178.479 177.584 -0.035 0.000 1.199 243 A CA -0.006 51.988 52.037 -0.071 0.000 0.891 243 A CB 0.261 19.204 19.000 -0.094 0.000 0.923 243 A HN 0.226 nan 8.150 nan 0.000 0.500 244 S N 1.610 117.259 115.700 -0.085 0.000 2.642 244 S HA 0.529 4.998 4.470 -0.000 0.000 0.309 244 S C -0.876 173.757 174.600 0.054 0.000 1.125 244 S CA -0.442 57.674 58.200 -0.140 0.000 1.055 244 S CB -0.654 62.416 63.200 -0.217 0.000 1.157 244 S HN 0.336 nan 8.310 nan 0.000 0.513 245 Y N 0.000 120.364 120.300 0.106 0.000 2.660 245 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 245 Y CA 0.000 58.169 58.100 0.115 0.000 1.940 245 Y CB 0.000 38.515 38.460 0.091 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758