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 1oq1_1_B DATA FIRST_RESID 2 DATA SEQUENCE YKEGACLYRN PLRSKSDVKD WRXEGGGQIS FDDHSLHLSH VQDEAHFVFW DATA SEQUENCE CPETFPDGII VTWDFSPIEQ PGLCXLFFAA AGIRGEDLFD PSLRKRTGTY DATA SEQUENCE PEYHSGDINA LHLSYFRRKY AEERAFRTCN LRKSRGFHLA AXGADPLPSP DATA SEQUENCE DDADSPYRXK LIKDKGYVHF SINGLPILEW XDDGSTYGPV LTKGKIGFRQ DATA SEQUENCE XAPXKAVYRD FAVHQAVRR 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.888 175.900 -0.020 0.000 1.272 2 Y CA 0.000 58.088 58.100 -0.019 0.000 1.940 2 Y CB 0.000 38.468 38.460 0.014 0.000 1.050 3 K N 0.148 120.655 120.400 0.179 0.000 2.502 3 K HA 0.589 4.909 4.320 0.000 0.000 0.257 3 K C -1.648 175.008 176.600 0.093 0.000 0.938 3 K CA -1.047 55.292 56.287 0.086 0.000 0.819 3 K CB 2.533 35.059 32.500 0.043 0.000 1.333 3 K HN 0.546 nan 8.250 nan 0.000 0.434 4 E N 1.366 121.582 120.200 0.027 0.000 2.360 4 E HA 0.127 4.477 4.350 0.000 0.000 0.269 4 E C 0.162 176.809 176.600 0.079 0.000 1.022 4 E CA -0.160 56.247 56.400 0.012 0.000 0.887 4 E CB 1.229 30.797 29.700 -0.220 0.000 0.990 4 E HN 0.750 nan 8.360 nan 0.000 0.426 5 G N 1.806 110.695 108.800 0.149 0.000 3.022 5 G HA2 0.467 4.428 3.960 0.000 0.000 0.157 5 G HA3 0.467 4.428 3.960 0.000 0.000 0.157 5 G C -0.323 174.693 174.900 0.194 0.000 1.468 5 G CA -0.130 45.056 45.100 0.144 0.000 1.058 5 G HN 0.625 nan 8.290 nan 0.000 0.581 6 A N -1.245 121.662 122.820 0.144 0.000 2.462 6 A HA 0.374 4.694 4.320 0.000 0.000 0.243 6 A C 0.449 178.076 177.584 0.072 0.000 1.076 6 A CA -0.010 52.095 52.037 0.113 0.000 0.773 6 A CB -0.090 18.955 19.000 0.075 0.000 1.010 6 A HN 0.963 nan 8.150 nan 0.000 0.493 7 C N 4.233 123.513 119.300 -0.033 0.000 2.442 7 C HA 0.448 4.908 4.460 0.000 0.000 0.362 7 C C 1.414 176.319 174.990 -0.141 0.000 1.242 7 C CA -0.516 58.295 59.018 -0.346 0.000 1.741 7 C CB -2.061 25.476 27.740 -0.338 0.000 2.378 7 C HN 0.780 nan 8.230 nan 0.000 0.549 8 L N 4.570 125.738 121.223 -0.092 0.000 2.375 8 L HA 0.229 4.569 4.340 0.000 0.000 0.215 8 L C 0.066 177.054 176.870 0.196 0.000 1.108 8 L CA 0.491 55.378 54.840 0.077 0.000 0.830 8 L CB -0.314 41.835 42.059 0.150 0.000 0.959 8 L HN 0.734 nan 8.230 nan 0.000 0.457 9 Y N -0.214 120.039 120.300 -0.077 0.000 2.474 9 Y HA 0.459 5.009 4.550 0.000 0.000 0.326 9 Y C -1.092 174.722 175.900 -0.144 0.000 1.160 9 Y CA -1.246 56.838 58.100 -0.026 0.000 1.056 9 Y CB 1.182 39.723 38.460 0.136 0.000 1.330 9 Y HN -0.130 nan 8.280 nan 0.000 0.447 10 R N 5.098 125.325 120.500 -0.456 0.000 2.512 10 R HA 0.379 4.719 4.340 0.000 0.000 0.291 10 R C -2.161 173.913 176.300 -0.376 0.000 1.097 10 R CA -0.527 55.395 56.100 -0.297 0.000 0.940 10 R CB 0.973 31.191 30.300 -0.138 0.000 1.198 10 R HN 0.692 nan 8.270 nan 0.000 0.429 11 N N 5.945 124.527 118.700 -0.196 0.000 2.524 11 N HA 0.240 4.980 4.740 0.000 0.000 0.261 11 N C -1.954 173.637 175.510 0.135 0.000 0.998 11 N CA -2.098 50.941 53.050 -0.019 0.000 0.915 11 N CB 1.971 40.620 38.487 0.270 0.000 1.187 11 N HN 0.411 nan 8.380 nan 0.000 0.507 12 P HA -0.054 nan 4.420 nan 0.000 0.225 12 P C 0.256 177.647 177.300 0.152 0.000 1.148 12 P CA 0.462 63.628 63.100 0.109 0.000 0.779 12 P CB 0.508 32.240 31.700 0.052 0.000 0.780 13 L N -1.688 119.615 121.223 0.134 0.000 3.660 13 L HA -0.217 4.123 4.340 0.000 0.000 0.440 13 L C 1.391 178.423 176.870 0.270 0.000 1.262 13 L CA 0.182 55.140 54.840 0.197 0.000 0.837 13 L CB -1.455 40.741 42.059 0.229 0.000 1.689 13 L HN 0.144 nan 8.230 nan 0.000 0.890 14 R N -0.831 119.719 120.500 0.084 0.000 2.307 14 R HA 0.181 4.521 4.340 0.000 0.000 0.200 14 R C 0.876 177.107 176.300 -0.114 0.000 0.893 14 R CA 0.876 57.035 56.100 0.099 0.000 1.042 14 R CB 0.831 31.170 30.300 0.065 0.000 1.059 14 R HN 0.573 nan 8.270 nan 0.000 0.530 15 S N -0.815 114.540 115.700 -0.575 0.000 2.651 15 S HA 0.277 4.747 4.470 0.000 0.000 0.279 15 S C 0.255 174.005 174.600 -1.416 0.000 1.148 15 S CA -0.929 56.765 58.200 -0.843 0.000 0.837 15 S CB 2.407 65.402 63.200 -0.342 0.000 1.138 15 S HN -0.138 nan 8.310 nan 0.000 0.478 16 K N 1.627 121.461 120.400 -0.944 0.000 2.103 16 K HA -0.099 4.221 4.320 0.000 0.000 0.207 16 K C 2.102 178.519 176.600 -0.306 0.000 1.048 16 K CA 2.481 58.460 56.287 -0.513 0.000 0.930 16 K CB -1.057 31.363 32.500 -0.133 0.000 0.716 16 K HN 0.746 nan 8.250 nan 0.000 0.444 17 S N -0.039 115.509 115.700 -0.254 0.000 2.442 17 S HA -0.135 4.335 4.470 0.000 0.000 0.236 17 S C 1.417 175.941 174.600 -0.126 0.000 1.007 17 S CA 1.303 59.422 58.200 -0.135 0.000 0.965 17 S CB -0.357 62.783 63.200 -0.101 0.000 0.773 17 S HN 0.308 nan 8.310 nan 0.000 0.504 18 D N 1.547 121.810 120.400 -0.229 0.000 2.269 18 D HA -0.015 4.625 4.640 0.000 0.000 0.208 18 D C 1.572 177.767 176.300 -0.176 0.000 0.963 18 D CA 1.307 55.212 54.000 -0.158 0.000 0.864 18 D CB 0.063 40.750 40.800 -0.187 0.000 0.936 18 D HN 0.602 nan 8.370 nan 0.000 0.505 19 V N -1.106 118.666 119.914 -0.237 0.000 3.099 19 V HA 0.243 4.363 4.120 0.000 0.000 0.356 19 V C 0.425 176.533 176.094 0.023 0.000 1.364 19 V CA -0.831 61.202 62.300 -0.445 0.000 1.229 19 V CB -0.297 31.343 31.823 -0.305 0.000 1.227 19 V HN -0.238 nan 8.190 nan 0.000 0.493 20 K N 1.789 122.254 120.400 0.107 0.000 2.401 20 K HA 0.168 4.488 4.320 0.000 0.000 0.278 20 K C 0.670 177.434 176.600 0.274 0.000 1.018 20 K CA 1.040 57.421 56.287 0.158 0.000 0.981 20 K CB -0.195 32.364 32.500 0.098 0.000 0.933 20 K HN 0.453 nan 8.250 nan 0.000 0.477 21 D N 1.514 122.039 120.400 0.208 0.000 2.911 21 D HA -0.198 4.442 4.640 0.000 0.000 0.199 21 D C -0.709 175.687 176.300 0.160 0.000 1.041 21 D CA 0.932 55.019 54.000 0.146 0.000 1.013 21 D CB -1.224 39.643 40.800 0.111 0.000 1.093 21 D HN 0.484 nan 8.370 nan 0.000 0.431 22 W N 1.724 123.010 121.300 -0.023 0.000 2.170 22 W HA 0.327 4.987 4.660 0.000 0.000 0.336 22 W C 1.512 178.016 176.519 -0.024 0.000 1.283 22 W CA 0.196 57.472 57.345 -0.116 0.000 1.224 22 W CB 0.482 29.730 29.460 -0.352 0.000 1.132 22 W HN -0.199 nan 8.180 nan 0.000 0.571 26 G N 0.586 109.523 108.800 0.228 0.000 2.371 26 G HA2 0.130 4.090 3.960 0.000 0.000 0.663 26 G HA3 0.130 4.090 3.960 0.000 0.000 0.663 26 G C 0.111 175.095 174.900 0.140 0.000 1.311 26 G CA -0.482 44.757 45.100 0.231 0.000 0.985 26 G HN 0.611 nan 8.290 nan 0.000 0.566 27 G N 0.177 109.074 108.800 0.162 0.000 3.471 27 G HA2 0.602 4.563 3.960 0.000 0.000 0.254 27 G HA3 0.602 4.563 3.960 0.000 0.000 0.254 27 G C 0.787 175.683 174.900 -0.007 0.000 1.199 27 G CA 1.149 46.294 45.100 0.076 0.000 1.683 27 G HN 1.433 nan 8.290 nan 0.000 0.625 28 G N -0.394 108.229 108.800 -0.295 0.000 2.448 28 G HA2 0.519 4.479 3.960 0.000 0.000 0.285 28 G HA3 0.519 4.479 3.960 0.000 0.000 0.285 28 G C -0.312 174.211 174.900 -0.628 0.000 1.176 28 G CA -0.476 44.108 45.100 -0.860 0.000 0.852 28 G HN 0.378 nan 8.290 nan 0.000 0.530 29 Q N 0.331 119.793 119.800 -0.563 0.000 2.340 29 Q HA 0.444 4.784 4.340 0.000 0.000 0.268 29 Q C -0.703 175.032 176.000 -0.442 0.000 1.031 29 Q CA -0.492 55.081 55.803 -0.383 0.000 0.804 29 Q CB 2.788 31.403 28.738 -0.206 0.000 1.286 29 Q HN 0.465 nan 8.270 nan 0.000 0.448 30 I N 1.001 121.325 120.570 -0.410 0.000 2.460 30 I HA 0.420 4.590 4.170 0.000 0.000 0.298 30 I C -0.112 175.825 176.117 -0.299 0.000 0.989 30 I CA -0.452 60.582 61.300 -0.443 0.000 1.173 30 I CB 1.916 39.634 38.000 -0.470 0.000 1.338 30 I HN 0.402 nan 8.210 nan 0.000 0.456 31 S N 4.682 120.165 115.700 -0.361 0.000 2.614 31 S HA 0.519 4.989 4.470 0.000 0.000 0.275 31 S C -0.710 173.675 174.600 -0.358 0.000 1.161 31 S CA -0.425 57.641 58.200 -0.222 0.000 0.969 31 S CB 0.674 63.831 63.200 -0.071 0.000 1.059 31 S HN 0.432 nan 8.310 nan 0.000 0.482 32 F N 2.683 122.604 119.950 -0.047 0.000 2.772 32 F HA 0.291 4.818 4.527 0.000 0.000 0.302 32 F C 1.498 177.222 175.800 -0.127 0.000 1.136 32 F CA -0.536 57.431 58.000 -0.055 0.000 1.322 32 F CB 0.418 39.394 39.000 -0.041 0.000 0.967 32 F HN 0.652 nan 8.300 nan 0.000 0.513 33 D N 0.772 121.154 120.400 -0.030 0.000 2.158 33 D HA -0.271 4.369 4.640 0.000 0.000 0.197 33 D C 1.409 177.564 176.300 -0.242 0.000 0.995 33 D CA 1.574 55.498 54.000 -0.127 0.000 0.846 33 D CB 0.082 40.801 40.800 -0.135 0.000 0.941 33 D HN 0.186 nan 8.370 nan 0.000 0.456 34 D N -1.515 118.776 120.400 -0.183 0.000 2.491 34 D HA 0.023 4.663 4.640 0.000 0.000 0.228 34 D C -0.446 175.808 176.300 -0.078 0.000 1.183 34 D CA -0.122 53.770 54.000 -0.180 0.000 0.827 34 D CB -0.216 40.538 40.800 -0.077 0.000 0.989 34 D HN 0.217 nan 8.370 nan 0.000 0.494 35 H N -0.887 118.246 119.070 0.105 0.000 2.839 35 H HA -0.151 4.406 4.556 0.000 0.000 0.298 35 H C -0.531 174.899 175.328 0.170 0.000 1.224 35 H CA 1.054 57.175 56.048 0.122 0.000 1.144 35 H CB -2.288 27.510 29.762 0.059 0.000 1.372 35 H HN 0.355 nan 8.280 nan 0.000 0.408 36 S N -1.092 114.784 115.700 0.293 0.000 2.565 36 S HA 0.492 4.962 4.470 0.000 0.000 0.269 36 S C -0.560 174.142 174.600 0.169 0.000 1.153 36 S CA -1.253 57.101 58.200 0.257 0.000 0.835 36 S CB 2.712 66.003 63.200 0.152 0.000 1.122 36 S HN 0.166 nan 8.310 nan 0.000 0.462 37 L N 2.934 124.213 121.223 0.094 0.000 2.342 37 L HA 0.484 4.825 4.340 0.000 0.000 0.285 37 L C -0.385 176.432 176.870 -0.088 0.000 1.095 37 L CA 0.438 55.124 54.840 -0.256 0.000 0.843 37 L CB -0.650 41.334 42.059 -0.126 0.000 1.201 37 L HN 0.942 nan 8.230 nan 0.000 0.445 38 H N 5.058 123.944 119.070 -0.307 0.000 2.519 38 H HA 0.580 5.136 4.556 0.000 0.000 0.316 38 H C -1.318 173.900 175.328 -0.183 0.000 1.065 38 H CA -0.429 55.521 56.048 -0.163 0.000 1.264 38 H CB 0.784 30.444 29.762 -0.170 0.000 1.413 38 H HN 0.663 nan 8.280 nan 0.000 0.465 39 L N 5.162 126.108 121.223 -0.461 0.000 2.333 39 L HA 0.466 4.806 4.340 0.000 0.000 0.280 39 L C -0.274 176.377 176.870 -0.365 0.000 1.004 39 L CA -0.541 54.091 54.840 -0.347 0.000 0.820 39 L CB 1.621 43.660 42.059 -0.035 0.000 1.247 39 L HN 0.788 nan 8.230 nan 0.000 0.416 40 S N 0.524 116.030 115.700 -0.324 0.000 2.851 40 S HA 0.705 5.175 4.470 0.000 0.000 0.313 40 S C -1.060 173.380 174.600 -0.266 0.000 1.163 40 S CA -0.968 57.147 58.200 -0.142 0.000 0.850 40 S CB 1.895 65.081 63.200 -0.024 0.000 1.245 40 S HN 0.559 nan 8.310 nan 0.000 0.558 41 H N -0.374 118.732 119.070 0.061 0.000 2.572 41 H HA 0.527 5.083 4.556 0.000 0.000 0.359 41 H C 1.052 176.392 175.328 0.020 0.000 1.134 41 H CA -0.427 55.666 56.048 0.075 0.000 1.187 41 H CB 1.684 31.518 29.762 0.120 0.000 1.597 41 H HN 0.527 nan 8.280 nan 0.000 0.524 42 V N -0.235 119.737 119.914 0.098 0.000 2.453 42 V HA 0.011 4.131 4.120 0.000 0.000 0.247 42 V C 0.386 176.511 176.094 0.051 0.000 1.048 42 V CA 1.353 63.679 62.300 0.044 0.000 1.049 42 V CB -0.376 31.452 31.823 0.009 0.000 0.672 42 V HN 0.658 nan 8.190 nan 0.000 0.457 43 Q N -0.584 119.256 119.800 0.066 0.000 2.683 43 Q HA 0.430 4.770 4.340 0.000 0.000 0.302 43 Q C -1.508 174.501 176.000 0.016 0.000 1.042 43 Q CA -1.093 54.729 55.803 0.032 0.000 0.773 43 Q CB 1.015 29.760 28.738 0.013 0.000 1.508 43 Q HN 0.242 nan 8.270 nan 0.000 0.459 44 D N 2.185 122.578 120.400 -0.011 0.000 2.424 44 D HA 0.026 4.666 4.640 0.000 0.000 0.244 44 D C -0.073 176.173 176.300 -0.091 0.000 1.134 44 D CA 0.545 54.523 54.000 -0.036 0.000 0.881 44 D CB 0.469 41.256 40.800 -0.022 0.000 1.191 44 D HN 0.450 nan 8.370 nan 0.000 0.445 45 E N -0.454 119.656 120.200 -0.150 0.000 2.883 45 E HA -0.244 4.106 4.350 0.000 0.000 0.271 45 E C -0.255 175.972 176.600 -0.621 0.000 1.049 45 E CA 0.895 57.068 56.400 -0.378 0.000 0.817 45 E CB -1.887 27.667 29.700 -0.244 0.000 1.407 45 E HN 0.531 nan 8.360 nan 0.000 0.434 46 A N 1.296 123.967 122.820 -0.248 0.000 3.037 46 A HA 0.246 4.566 4.320 0.000 0.000 0.272 46 A C 0.121 177.811 177.584 0.176 0.000 1.723 46 A CA -0.148 51.859 52.037 -0.050 0.000 1.413 46 A CB -0.735 18.323 19.000 0.095 0.000 1.112 46 A HN 0.291 nan 8.150 nan 0.000 0.606 47 H N 0.165 119.329 119.070 0.156 0.000 2.771 47 H HA 0.442 4.998 4.556 0.000 0.000 0.364 47 H C -0.083 175.376 175.328 0.219 0.000 1.133 47 H CA 0.745 56.862 56.048 0.116 0.000 1.423 47 H CB 0.485 30.240 29.762 -0.011 0.000 1.425 47 H HN 0.718 nan 8.280 nan 0.000 0.606 48 F N -1.640 118.442 119.950 0.220 0.000 2.745 48 F HA 0.649 5.176 4.527 0.000 0.000 0.316 48 F C -2.008 173.768 175.800 -0.039 0.000 1.155 48 F CA -1.220 56.833 58.000 0.088 0.000 0.937 48 F CB 0.745 39.764 39.000 0.031 0.000 1.361 48 F HN 0.242 nan 8.300 nan 0.000 0.472 49 V N 2.098 122.192 119.914 0.301 0.000 2.569 49 V HA 0.385 4.505 4.120 0.000 0.000 0.301 49 V C -1.669 174.524 176.094 0.166 0.000 1.044 49 V CA -0.446 61.805 62.300 -0.082 0.000 0.874 49 V CB 1.598 33.001 31.823 -0.699 0.000 1.002 49 V HN 0.726 nan 8.190 nan 0.000 0.424 50 F N 5.251 125.217 119.950 0.027 0.000 2.332 50 F HA 0.658 5.185 4.527 0.000 0.000 0.368 50 F C -0.700 175.132 175.800 0.055 0.000 1.110 50 F CA -1.840 56.229 58.000 0.115 0.000 1.087 50 F CB 0.784 39.887 39.000 0.171 0.000 1.235 50 F HN 0.468 nan 8.300 nan 0.000 0.470 51 W N 5.710 127.058 121.300 0.081 0.000 2.365 51 W HA 0.471 5.131 4.660 0.000 0.000 0.316 51 W C -0.116 175.985 176.519 -0.698 0.000 1.164 51 W CA -0.708 56.553 57.345 -0.141 0.000 1.204 51 W CB 0.964 30.536 29.460 0.187 0.000 1.213 51 W HN 0.604 nan 8.180 nan 0.000 0.539 52 C N 7.104 125.980 119.300 -0.706 0.000 2.593 52 C HA 0.258 4.718 4.460 0.000 0.000 0.409 52 C C -0.228 174.457 174.990 -0.507 0.000 1.304 52 C CA -1.826 56.348 59.018 -1.406 0.000 2.007 52 C CB 0.457 27.750 27.740 -0.744 0.000 2.614 52 C HN 0.590 nan 8.230 nan 0.000 0.585 53 P HA -0.011 nan 4.420 nan 0.000 0.229 53 P C 0.071 177.272 177.300 -0.164 0.000 1.160 53 P CA 1.062 64.037 63.100 -0.209 0.000 0.777 53 P CB 0.138 31.715 31.700 -0.206 0.000 0.814 54 E N 0.207 120.196 120.200 -0.351 0.000 2.331 54 E HA 0.208 4.558 4.350 0.000 0.000 0.272 54 E C -0.162 175.971 176.600 -0.777 0.000 1.036 54 E CA -0.158 55.914 56.400 -0.546 0.000 0.864 54 E CB 0.546 29.825 29.700 -0.702 0.000 1.035 54 E HN -0.067 nan 8.360 nan 0.000 0.408 55 T N 3.437 117.673 114.554 -0.530 0.000 2.761 55 T HA 0.240 4.590 4.350 0.000 0.000 0.296 55 T C -0.545 173.860 174.700 -0.490 0.000 0.934 55 T CA -0.155 61.710 62.100 -0.391 0.000 1.091 55 T CB -0.090 68.665 68.868 -0.188 0.000 0.896 55 T HN 0.160 nan 8.240 nan 0.000 0.515 56 F N 5.451 125.401 119.950 -0.000 0.000 2.425 56 F HA 0.453 4.980 4.527 0.000 0.000 0.331 56 F C -1.532 174.295 175.800 0.045 0.000 1.085 56 F CA -2.526 55.484 58.000 0.017 0.000 1.028 56 F CB 0.934 39.951 39.000 0.028 0.000 1.177 56 F HN 0.340 nan 8.300 nan 0.000 0.487 57 P HA 0.058 nan 4.420 nan 0.000 0.277 57 P C -0.740 176.665 177.300 0.174 0.000 1.271 57 P CA -0.300 62.895 63.100 0.160 0.000 0.795 57 P CB 1.032 32.812 31.700 0.132 0.000 1.101 58 D N -1.261 119.222 120.400 0.140 0.000 2.377 58 D HA 0.305 4.945 4.640 0.000 0.000 0.245 58 D C 0.668 177.049 176.300 0.135 0.000 1.196 58 D CA 0.765 54.851 54.000 0.144 0.000 0.962 58 D CB -0.101 40.772 40.800 0.121 0.000 1.127 58 D HN 0.668 nan 8.370 nan 0.000 0.471 59 G N 1.031 109.910 108.800 0.133 0.000 2.368 59 G HA2 -0.128 3.832 3.960 0.000 0.000 0.290 59 G HA3 -0.128 3.832 3.960 0.000 0.000 0.290 59 G C 0.184 175.145 174.900 0.103 0.000 1.098 59 G CA 0.609 45.782 45.100 0.120 0.000 1.073 59 G HN 0.658 nan 8.290 nan 0.000 0.511 60 I N -2.640 117.978 120.570 0.080 0.000 3.042 60 I HA 0.862 5.032 4.170 0.000 0.000 0.310 60 I C -0.131 176.000 176.117 0.023 0.000 1.117 60 I CA -2.049 59.291 61.300 0.066 0.000 1.003 60 I CB 2.268 40.310 38.000 0.070 0.000 1.228 60 I HN -0.026 nan 8.210 nan 0.000 0.443 61 I N 3.831 124.431 120.570 0.050 0.000 2.410 61 I HA 0.421 4.591 4.170 0.000 0.000 0.286 61 I C -0.812 175.363 176.117 0.097 0.000 1.009 61 I CA -0.938 60.391 61.300 0.048 0.000 1.111 61 I CB 1.998 40.029 38.000 0.051 0.000 1.262 61 I HN 0.301 nan 8.210 nan 0.000 0.443 62 V N 5.092 125.072 119.914 0.110 0.000 2.398 62 V HA 0.552 4.672 4.120 0.000 0.000 0.286 62 V C 0.210 176.539 176.094 0.390 0.000 1.026 62 V CA -0.368 62.060 62.300 0.215 0.000 0.868 62 V CB 1.695 33.624 31.823 0.177 0.000 0.982 62 V HN 0.859 nan 8.190 nan 0.000 0.443 63 T N 1.152 115.992 114.554 0.477 0.000 2.906 63 T HA 0.869 5.219 4.350 0.000 0.000 0.295 63 T C -1.129 174.045 174.700 0.789 0.000 1.061 63 T CA -0.758 61.624 62.100 0.471 0.000 1.000 63 T CB 2.165 71.176 68.868 0.238 0.000 1.103 63 T HN 1.066 nan 8.240 nan 0.000 0.486 64 W N 0.112 121.616 121.300 0.340 0.000 3.161 64 W HA 0.647 5.307 4.660 0.000 0.000 0.314 64 W C -2.184 174.538 176.519 0.338 0.000 1.245 64 W CA -0.837 56.764 57.345 0.426 0.000 1.191 64 W CB 0.517 30.343 29.460 0.609 0.000 1.392 64 W HN 0.495 nan 8.180 nan 0.000 0.568 65 D N 2.202 122.862 120.400 0.433 0.000 2.198 65 D HA 0.399 5.039 4.640 0.000 0.000 0.245 65 D C -1.391 175.148 176.300 0.398 0.000 1.079 65 D CA 0.003 54.156 54.000 0.254 0.000 0.854 65 D CB 1.562 42.478 40.800 0.193 0.000 1.148 65 D HN 0.382 nan 8.370 nan 0.000 0.456 66 F N 1.075 121.091 119.950 0.111 0.000 2.507 66 F HA 0.457 4.984 4.527 0.000 0.000 0.325 66 F C -0.840 175.010 175.800 0.083 0.000 1.116 66 F CA -0.613 57.448 58.000 0.102 0.000 0.930 66 F CB 1.542 40.653 39.000 0.184 0.000 1.146 66 F HN 0.056 nan 8.300 nan 0.000 0.447 67 S N 7.254 122.448 115.700 -0.844 0.000 2.774 67 S HA 0.385 4.855 4.470 0.000 0.000 0.297 67 S C -2.936 171.057 174.600 -1.011 0.000 1.143 67 S CA -1.157 56.651 58.200 -0.653 0.000 1.090 67 S CB 1.608 64.626 63.200 -0.303 0.000 1.019 67 S HN 0.411 nan 8.310 nan 0.000 0.482 68 P HA 0.278 nan 4.420 nan 0.000 0.281 68 P C 0.155 177.194 177.300 -0.434 0.000 1.286 68 P CA -0.411 62.162 63.100 -0.878 0.000 0.772 68 P CB 0.704 31.829 31.700 -0.957 0.000 0.862 69 I N 1.965 122.343 120.570 -0.320 0.000 2.628 69 I HA 0.205 4.375 4.170 0.000 0.000 0.255 69 I C 1.058 177.140 176.117 -0.057 0.000 1.119 69 I CA 1.041 62.264 61.300 -0.130 0.000 1.448 69 I CB -0.559 37.424 38.000 -0.028 0.000 1.133 69 I HN 0.426 nan 8.210 nan 0.000 0.438 70 E N 0.994 121.164 120.200 -0.050 0.000 2.352 70 E HA 0.354 4.704 4.350 0.000 0.000 0.280 70 E C -1.284 175.357 176.600 0.067 0.000 0.930 70 E CA -0.483 55.931 56.400 0.024 0.000 0.765 70 E CB 1.938 31.662 29.700 0.041 0.000 1.219 70 E HN 0.241 nan 8.360 nan 0.000 0.434 71 Q N 2.173 122.047 119.800 0.124 0.000 2.495 71 Q HA 0.716 5.056 4.340 0.000 0.000 0.283 71 Q C -2.435 173.608 176.000 0.071 0.000 1.097 71 Q CA -2.096 53.806 55.803 0.166 0.000 0.836 71 Q CB 1.268 30.169 28.738 0.272 0.000 1.426 71 Q HN 0.222 nan 8.270 nan 0.000 0.459 72 P HA 0.458 nan 4.420 nan 0.000 0.271 72 P C -0.605 176.699 177.300 0.007 0.000 1.233 72 P CA 0.188 63.287 63.100 -0.002 0.000 0.789 72 P CB 0.438 32.092 31.700 -0.076 0.000 0.951 73 G N -0.804 107.989 108.800 -0.011 0.000 2.321 73 G HA2 0.446 4.406 3.960 0.000 0.000 0.298 73 G HA3 0.446 4.406 3.960 0.000 0.000 0.298 73 G C -2.486 172.423 174.900 0.015 0.000 1.385 73 G CA -0.628 44.461 45.100 -0.018 0.000 0.856 73 G HN 0.708 nan 8.290 nan 0.000 0.584 74 L N -0.815 120.383 121.223 -0.043 0.000 2.505 74 L HA 0.768 5.108 4.340 0.000 0.000 0.259 74 L C -0.528 176.252 176.870 -0.149 0.000 0.952 74 L CA -0.633 54.161 54.840 -0.076 0.000 0.840 74 L CB 1.693 43.633 42.059 -0.197 0.000 1.358 74 L HN 0.889 nan 8.230 nan 0.000 0.409 78 F N 5.435 125.283 119.950 -0.171 0.000 2.399 78 F HA 0.776 5.303 4.527 0.000 0.000 0.334 78 F C 0.025 175.981 175.800 0.259 0.000 1.097 78 F CA -0.072 57.958 58.000 0.050 0.000 1.076 78 F CB 1.406 40.358 39.000 -0.080 0.000 1.162 78 F HN 0.386 nan 8.300 nan 0.000 0.495 79 F N -0.280 119.808 119.950 0.229 0.000 2.662 79 F HA 0.685 5.212 4.527 0.000 0.000 0.312 79 F C 0.089 176.023 175.800 0.224 0.000 1.113 79 F CA -1.649 56.469 58.000 0.197 0.000 0.951 79 F CB 1.474 40.531 39.000 0.094 0.000 1.344 79 F HN 0.626 nan 8.300 nan 0.000 0.462 80 A N 0.039 123.031 122.820 0.288 0.000 2.832 80 A HA 0.125 4.445 4.320 0.000 0.000 0.280 80 A C 0.193 177.832 177.584 0.090 0.000 1.464 80 A CA 0.598 52.724 52.037 0.149 0.000 0.804 80 A CB -2.282 16.757 19.000 0.065 0.000 1.020 80 A HN 2.204 nan 8.150 nan 0.000 0.563 81 A N -0.680 122.217 122.820 0.129 0.000 2.320 81 A HA 0.910 5.230 4.320 0.000 0.000 0.287 81 A C 0.582 178.094 177.584 -0.120 0.000 1.181 81 A CA 0.853 52.916 52.037 0.043 0.000 0.831 81 A CB 0.476 19.545 19.000 0.115 0.000 1.102 81 A HN 2.445 nan 8.150 nan 0.000 0.513 82 A N 1.717 124.457 122.820 -0.133 0.000 2.586 82 A HA 0.784 5.104 4.320 0.000 0.000 0.290 82 A C 0.215 177.703 177.584 -0.160 0.000 1.086 82 A CA -0.133 51.795 52.037 -0.182 0.000 0.665 82 A CB 0.187 19.121 19.000 -0.109 0.000 1.279 82 A HN 2.015 nan 8.150 nan 0.000 0.423 83 G N -0.397 108.303 108.800 -0.168 0.000 2.614 83 G HA2 0.436 4.396 3.960 0.000 0.000 0.239 83 G HA3 0.436 4.396 3.960 0.000 0.000 0.239 83 G C 1.063 175.915 174.900 -0.079 0.000 1.240 83 G CA 0.071 45.091 45.100 -0.133 0.000 0.842 83 G HN 1.474 nan 8.290 nan 0.000 0.584 84 I N -1.309 119.225 120.570 -0.061 0.000 2.530 84 I HA -0.042 4.128 4.170 0.000 0.000 0.257 84 I C 1.728 177.831 176.117 -0.022 0.000 1.179 84 I CA 1.084 62.367 61.300 -0.029 0.000 1.440 84 I CB -0.107 37.881 38.000 -0.020 0.000 1.087 84 I HN 0.304 nan 8.210 nan 0.000 0.440 85 R N 1.351 121.830 120.500 -0.035 0.000 2.609 85 R HA 0.277 4.617 4.340 0.000 0.000 0.326 85 R C 1.049 177.330 176.300 -0.032 0.000 1.090 85 R CA 0.438 56.522 56.100 -0.027 0.000 1.072 85 R CB 0.761 31.044 30.300 -0.027 0.000 1.330 85 R HN 0.621 nan 8.270 nan 0.000 0.572 86 G N 1.350 110.127 108.800 -0.039 0.000 2.179 86 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 86 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 86 G C -0.094 174.768 174.900 -0.063 0.000 0.977 86 G CA 0.049 45.124 45.100 -0.042 0.000 0.641 86 G HN 0.382 nan 8.290 nan 0.000 0.533 87 E N 1.136 121.289 120.200 -0.077 0.000 2.418 87 E HA 0.356 4.706 4.350 0.000 0.000 0.261 87 E C 0.545 177.064 176.600 -0.135 0.000 1.070 87 E CA 0.028 56.372 56.400 -0.093 0.000 0.931 87 E CB 0.691 30.334 29.700 -0.096 0.000 0.954 87 E HN 0.352 nan 8.360 nan 0.000 0.439 88 D N 1.815 122.136 120.400 -0.132 0.000 2.455 88 D HA -0.091 4.549 4.640 0.000 0.000 0.241 88 D C 0.913 177.032 176.300 -0.301 0.000 1.138 88 D CA -0.273 53.620 54.000 -0.179 0.000 0.877 88 D CB 0.808 41.543 40.800 -0.107 0.000 1.187 88 D HN 0.316 nan 8.370 nan 0.000 0.451 89 L N 4.025 124.937 121.223 -0.518 0.000 2.189 89 L HA -0.166 4.174 4.340 0.000 0.000 0.214 89 L C 1.158 177.457 176.870 -0.953 0.000 1.097 89 L CA 1.625 55.951 54.840 -0.858 0.000 0.764 89 L CB -0.312 40.945 42.059 -1.337 0.000 0.900 89 L HN 0.462 nan 8.230 nan 0.000 0.436 90 F N -1.603 118.206 119.950 -0.234 0.000 2.684 90 F HA 0.204 4.731 4.527 0.000 0.000 0.298 90 F C 0.829 176.554 175.800 -0.125 0.000 1.120 90 F CA -0.869 57.022 58.000 -0.182 0.000 1.332 90 F CB -0.198 38.704 39.000 -0.164 0.000 0.986 90 F HN -0.077 nan 8.300 nan 0.000 0.524 91 D N 3.602 123.971 120.400 -0.053 0.000 2.425 91 D HA 0.004 4.644 4.640 0.000 0.000 0.247 91 D C -1.362 174.920 176.300 -0.030 0.000 1.147 91 D CA -1.368 52.609 54.000 -0.039 0.000 0.879 91 D CB 1.535 42.290 40.800 -0.074 0.000 1.179 91 D HN 0.057 nan 8.370 nan 0.000 0.456 92 P HA -0.113 nan 4.420 nan 0.000 0.228 92 P C 1.002 178.286 177.300 -0.027 0.000 1.151 92 P CA 0.570 63.662 63.100 -0.013 0.000 0.770 92 P CB 0.125 31.822 31.700 -0.006 0.000 0.786 93 S N -1.254 114.424 115.700 -0.037 0.000 2.527 93 S HA 0.049 4.519 4.470 0.000 0.000 0.222 93 S C 0.979 175.546 174.600 -0.055 0.000 0.985 93 S CA -0.145 58.030 58.200 -0.041 0.000 0.921 93 S CB -0.872 62.304 63.200 -0.040 0.000 0.772 93 S HN 0.059 nan 8.310 nan 0.000 0.529 94 L N 2.001 123.182 121.223 -0.070 0.000 2.399 94 L HA 0.427 4.767 4.340 0.000 0.000 0.266 94 L C 0.706 177.525 176.870 -0.084 0.000 1.114 94 L CA -0.982 53.802 54.840 -0.093 0.000 0.804 94 L CB 0.655 42.632 42.059 -0.137 0.000 1.146 94 L HN 0.085 nan 8.230 nan 0.000 0.451 95 R N 1.520 121.963 120.500 -0.095 0.000 2.679 95 R HA 0.091 4.431 4.340 0.000 0.000 0.268 95 R C -0.330 175.916 176.300 -0.090 0.000 1.044 95 R CA -0.235 55.812 56.100 -0.088 0.000 1.105 95 R CB 0.231 30.470 30.300 -0.102 0.000 0.989 95 R HN 0.444 nan 8.270 nan 0.000 0.447 96 K N 2.795 123.158 120.400 -0.060 0.000 2.382 96 K HA 0.086 4.406 4.320 0.000 0.000 0.275 96 K C 0.127 176.691 176.600 -0.060 0.000 1.009 96 K CA 0.276 56.541 56.287 -0.037 0.000 0.970 96 K CB 0.645 33.138 32.500 -0.012 0.000 0.934 96 K HN 0.352 nan 8.250 nan 0.000 0.479 97 R N 0.446 120.928 120.500 -0.031 0.000 2.711 97 R HA 0.245 4.585 4.340 0.000 0.000 0.284 97 R C 0.245 176.599 176.300 0.091 0.000 0.968 97 R CA -0.565 55.505 56.100 -0.049 0.000 0.924 97 R CB 1.696 31.923 30.300 -0.122 0.000 1.162 97 R HN 0.750 nan 8.270 nan 0.000 0.465 98 T N -2.442 112.186 114.554 0.124 0.000 3.399 98 T HA 0.253 4.603 4.350 0.000 0.000 0.305 98 T C 0.968 175.829 174.700 0.268 0.000 0.983 98 T CA 0.136 62.343 62.100 0.178 0.000 0.967 98 T CB 0.750 69.682 68.868 0.107 0.000 1.186 98 T HN 0.860 nan 8.240 nan 0.000 0.504 99 G N 1.293 110.360 108.800 0.445 0.000 2.176 99 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 99 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 99 G C 0.090 175.255 174.900 0.441 0.000 0.979 99 G CA 0.072 45.444 45.100 0.454 0.000 0.641 99 G HN 0.760 nan 8.290 nan 0.000 0.530 100 T N 0.924 115.721 114.554 0.404 0.000 2.749 100 T HA 0.372 4.722 4.350 0.000 0.000 0.295 100 T C 0.976 175.913 174.700 0.395 0.000 0.936 100 T CA -0.124 62.160 62.100 0.307 0.000 1.060 100 T CB 1.374 70.335 68.868 0.155 0.000 0.904 100 T HN 0.257 nan 8.240 nan 0.000 0.500 101 Y N 5.716 126.139 120.300 0.205 0.000 2.096 101 Y HA -0.149 4.401 4.550 0.000 0.000 0.276 101 Y C -0.919 174.866 175.900 -0.193 0.000 1.209 101 Y CA 1.421 59.614 58.100 0.154 0.000 1.137 101 Y CB -1.543 36.986 38.460 0.114 0.000 0.956 101 Y HN 0.551 nan 8.280 nan 0.000 0.506 102 P HA -0.148 nan 4.420 nan 0.000 0.221 102 P C 1.048 178.004 177.300 -0.573 0.000 1.145 102 P CA 2.190 64.792 63.100 -0.830 0.000 0.795 102 P CB -0.121 31.391 31.700 -0.312 0.000 0.775 103 E N -2.208 117.768 120.200 -0.373 0.000 2.274 103 E HA -0.154 4.197 4.350 0.000 0.000 0.194 103 E C 1.116 177.339 176.600 -0.627 0.000 0.996 103 E CA 0.929 57.046 56.400 -0.471 0.000 0.840 103 E CB -0.351 29.023 29.700 -0.543 0.000 0.772 103 E HN 0.462 nan 8.360 nan 0.000 0.491 104 Y N -0.889 119.273 120.300 -0.230 0.000 2.479 104 Y HA 0.015 4.565 4.550 0.000 0.000 0.283 104 Y C 2.099 177.920 175.900 -0.132 0.000 1.109 104 Y CA 1.031 59.042 58.100 -0.148 0.000 1.239 104 Y CB 0.103 38.528 38.460 -0.059 0.000 1.108 104 Y HN 0.230 nan 8.280 nan 0.000 0.548 105 H N -4.207 114.792 119.070 -0.117 0.000 2.750 105 H HA 0.407 4.963 4.556 0.000 0.000 0.263 105 H C 0.461 175.713 175.328 -0.127 0.000 0.964 105 H CA 0.320 56.282 56.048 -0.144 0.000 1.205 105 H CB 0.038 29.622 29.762 -0.296 0.000 1.454 105 H HN -0.073 nan 8.280 nan 0.000 0.503 106 S N 0.131 115.762 115.700 -0.114 0.000 2.901 106 S HA 0.480 4.950 4.470 0.000 0.000 0.248 106 S C 0.616 175.148 174.600 -0.113 0.000 1.021 106 S CA -0.253 57.931 58.200 -0.027 0.000 1.090 106 S CB 0.796 64.023 63.200 0.044 0.000 1.039 106 S HN 0.773 nan 8.310 nan 0.000 0.514 107 G N 1.949 110.666 108.800 -0.139 0.000 3.310 107 G HA2 0.400 4.360 3.960 0.000 0.000 0.176 107 G HA3 0.400 4.360 3.960 0.000 0.000 0.176 107 G C -0.444 174.393 174.900 -0.107 0.000 1.307 107 G CA -0.309 44.701 45.100 -0.150 0.000 0.935 107 G HN 0.384 nan 8.290 nan 0.000 0.628 108 D N -0.471 119.854 120.400 -0.125 0.000 2.559 108 D HA 0.185 4.825 4.640 0.000 0.000 0.234 108 D C 0.591 176.828 176.300 -0.104 0.000 1.226 108 D CA -0.382 53.559 54.000 -0.097 0.000 0.830 108 D CB -0.205 40.538 40.800 -0.096 0.000 1.028 108 D HN 0.559 nan 8.370 nan 0.000 0.492 109 I N -3.916 116.591 120.570 -0.104 0.000 3.002 109 I HA 0.624 4.794 4.170 0.000 0.000 0.310 109 I C -1.055 175.047 176.117 -0.025 0.000 1.087 109 I CA -1.043 60.200 61.300 -0.095 0.000 1.017 109 I CB 2.216 40.126 38.000 -0.149 0.000 1.226 109 I HN -0.332 nan 8.210 nan 0.000 0.443 110 N N 2.056 120.754 118.700 -0.004 0.000 2.362 110 N HA 0.907 5.647 4.740 0.000 0.000 0.299 110 N C -1.149 174.412 175.510 0.085 0.000 1.170 110 N CA -0.453 52.629 53.050 0.053 0.000 0.825 110 N CB 2.205 40.722 38.487 0.049 0.000 1.299 110 N HN 1.016 nan 8.380 nan 0.000 0.502 111 A N 0.567 123.469 122.820 0.136 0.000 2.550 111 A HA 0.426 4.746 4.320 0.000 0.000 0.295 111 A C -1.836 175.821 177.584 0.122 0.000 1.001 111 A CA -0.658 51.474 52.037 0.157 0.000 0.660 111 A CB 0.478 19.692 19.000 0.356 0.000 1.308 111 A HN 0.439 nan 8.150 nan 0.000 0.426 112 L N 2.681 123.801 121.223 -0.172 0.000 2.322 112 L HA 0.677 5.017 4.340 0.000 0.000 0.279 112 L C -0.442 176.213 176.870 -0.359 0.000 1.036 112 L CA -0.873 53.695 54.840 -0.453 0.000 0.807 112 L CB 1.541 42.938 42.059 -1.102 0.000 1.226 112 L HN 0.886 nan 8.230 nan 0.000 0.433 113 H N 2.592 121.400 119.070 -0.437 0.000 2.877 113 H HA 0.416 4.972 4.556 0.000 0.000 0.347 113 H C -1.511 173.650 175.328 -0.277 0.000 1.042 113 H CA -1.101 54.666 56.048 -0.468 0.000 1.276 113 H CB 1.963 31.155 29.762 -0.951 0.000 1.681 113 H HN 0.381 nan 8.280 nan 0.000 0.521 114 L N 2.449 123.623 121.223 -0.081 0.000 2.280 114 L HA 0.432 4.772 4.340 0.000 0.000 0.287 114 L C -0.570 176.217 176.870 -0.139 0.000 1.023 114 L CA -0.040 54.703 54.840 -0.161 0.000 0.819 114 L CB 1.491 43.409 42.059 -0.235 0.000 1.212 114 L HN 0.611 nan 8.230 nan 0.000 0.420 115 S N 4.930 120.540 115.700 -0.150 0.000 2.480 115 S HA 0.676 5.146 4.470 0.000 0.000 0.286 115 S C -1.042 173.552 174.600 -0.009 0.000 1.180 115 S CA -0.273 57.851 58.200 -0.126 0.000 1.075 115 S CB 0.691 63.812 63.200 -0.132 0.000 0.996 115 S HN 0.586 nan 8.310 nan 0.000 0.487 116 Y N -0.890 119.343 120.300 -0.112 0.000 2.615 116 Y HA 0.686 5.236 4.550 0.000 0.000 0.341 116 Y C -0.383 175.551 175.900 0.058 0.000 1.089 116 Y CA -2.114 55.961 58.100 -0.042 0.000 1.049 116 Y CB 0.391 38.834 38.460 -0.027 0.000 1.296 116 Y HN 0.531 nan 8.280 nan 0.000 0.470 117 F N 1.368 121.342 119.950 0.040 0.000 2.891 117 F HA -0.222 4.305 4.527 0.000 0.000 0.272 117 F C -0.484 175.267 175.800 -0.082 0.000 1.004 117 F CA 0.290 58.293 58.000 0.005 0.000 0.938 117 F CB -0.228 38.826 39.000 0.091 0.000 0.939 117 F HN 0.658 nan 8.300 nan 0.000 0.833 118 R N 2.551 122.946 120.500 -0.175 0.000 2.612 118 R HA 0.285 4.625 4.340 0.000 0.000 0.273 118 R C 0.429 176.580 176.300 -0.249 0.000 1.376 118 R CA -0.224 55.777 56.100 -0.165 0.000 1.171 118 R CB 0.248 30.489 30.300 -0.098 0.000 1.151 118 R HN 0.238 nan 8.270 nan 0.000 0.560 119 R N 1.760 122.083 120.500 -0.295 0.000 2.668 119 R HA 0.048 4.388 4.340 0.000 0.000 0.435 119 R C 0.671 176.851 176.300 -0.200 0.000 1.059 119 R CA -0.335 55.584 56.100 -0.302 0.000 1.073 119 R CB 0.504 30.474 30.300 -0.551 0.000 1.401 119 R HN 0.207 nan 8.270 nan 0.000 0.590 120 K N 0.226 120.476 120.400 -0.249 0.000 2.098 120 K HA 0.055 4.375 4.320 0.000 0.000 0.203 120 K C -0.145 176.116 176.600 -0.566 0.000 1.051 120 K CA 1.385 57.402 56.287 -0.451 0.000 0.957 120 K CB 0.180 32.277 32.500 -0.672 0.000 0.738 120 K HN -0.022 nan 8.250 nan 0.000 0.447 121 Y N -0.915 119.355 120.300 -0.051 0.000 2.528 121 Y HA 0.490 5.041 4.550 0.000 0.000 0.335 121 Y C 1.173 177.056 175.900 -0.030 0.000 1.093 121 Y CA -0.653 57.427 58.100 -0.032 0.000 1.134 121 Y CB 1.489 39.934 38.460 -0.026 0.000 1.253 121 Y HN -0.031 nan 8.280 nan 0.000 0.478 122 A N 0.925 123.839 122.820 0.157 0.000 1.917 122 A HA -0.223 4.097 4.320 0.000 0.000 0.219 122 A C 1.765 179.392 177.584 0.071 0.000 1.182 122 A CA 2.238 54.322 52.037 0.078 0.000 0.633 122 A CB -0.537 18.502 19.000 0.065 0.000 0.819 122 A HN 0.929 nan 8.150 nan 0.000 0.448 123 E N 0.042 120.294 120.200 0.088 0.000 2.110 123 E HA -0.158 4.192 4.350 0.000 0.000 0.193 123 E C 1.947 178.595 176.600 0.080 0.000 0.988 123 E CA 1.517 57.956 56.400 0.065 0.000 0.804 123 E CB -0.197 29.528 29.700 0.041 0.000 0.745 123 E HN 0.789 nan 8.360 nan 0.000 0.458 124 E N 0.313 120.567 120.200 0.090 0.000 2.072 124 E HA -0.080 4.270 4.350 0.000 0.000 0.190 124 E C 2.019 178.622 176.600 0.005 0.000 0.982 124 E CA 0.599 57.031 56.400 0.055 0.000 0.803 124 E CB -0.061 29.663 29.700 0.040 0.000 0.755 124 E HN 0.140 nan 8.360 nan 0.000 0.453 125 R N 0.431 120.924 120.500 -0.013 0.000 2.237 125 R HA 0.007 4.347 4.340 0.000 0.000 0.219 125 R C 2.038 178.335 176.300 -0.005 0.000 1.080 125 R CA 0.792 56.862 56.100 -0.049 0.000 0.995 125 R CB -0.057 30.212 30.300 -0.052 0.000 0.875 125 R HN 0.079 nan 8.270 nan 0.000 0.462 126 A N 0.078 122.927 122.820 0.047 0.000 2.123 126 A HA -0.000 4.320 4.320 0.000 0.000 0.214 126 A C 0.260 177.960 177.584 0.193 0.000 1.152 126 A CA 0.451 52.540 52.037 0.086 0.000 0.728 126 A CB 0.255 19.299 19.000 0.073 0.000 0.814 126 A HN 0.228 nan 8.150 nan 0.000 0.464 127 F N 0.927 120.856 119.950 -0.035 0.000 3.164 127 F HA 0.352 4.879 4.527 0.000 0.000 0.375 127 F C -0.586 175.187 175.800 -0.045 0.000 1.257 127 F CA -1.202 56.779 58.000 -0.033 0.000 1.171 127 F CB 0.971 39.957 39.000 -0.024 0.000 1.588 127 F HN -0.071 nan 8.300 nan 0.000 0.604 128 R N 3.721 124.047 120.500 -0.290 0.000 2.345 128 R HA 0.324 4.665 4.340 0.000 0.000 0.331 128 R C 0.002 176.120 176.300 -0.304 0.000 1.067 128 R CA 0.127 56.072 56.100 -0.259 0.000 0.962 128 R CB -0.134 30.033 30.300 -0.222 0.000 0.987 128 R HN 0.663 nan 8.270 nan 0.000 0.451 129 T N -1.535 112.909 114.554 -0.183 0.000 2.865 129 T HA 0.555 4.905 4.350 0.000 0.000 0.294 129 T C -0.206 174.463 174.700 -0.051 0.000 1.119 129 T CA -0.725 61.298 62.100 -0.128 0.000 1.007 129 T CB 1.732 70.554 68.868 -0.076 0.000 1.225 129 T HN 0.490 nan 8.240 nan 0.000 0.515 130 C N 2.093 121.383 119.300 -0.017 0.000 2.614 130 C HA 0.951 5.411 4.460 0.000 0.000 0.320 130 C C -0.387 174.581 174.990 -0.037 0.000 1.200 130 C CA -0.708 58.322 59.018 0.018 0.000 1.700 130 C CB 0.906 28.725 27.740 0.131 0.000 2.275 130 C HN 1.209 nan 8.230 nan 0.000 0.492 131 N N 0.507 119.150 118.700 -0.094 0.000 2.396 131 N HA 0.695 5.435 4.740 0.000 0.000 0.275 131 N C -1.664 173.697 175.510 -0.248 0.000 1.218 131 N CA -0.712 52.241 53.050 -0.161 0.000 0.812 131 N CB 1.051 39.434 38.487 -0.174 0.000 1.592 131 N HN 0.504 nan 8.380 nan 0.000 0.480 132 L N 0.190 121.220 121.223 -0.322 0.000 2.341 132 L HA 0.668 5.008 4.340 0.000 0.000 0.278 132 L C -0.722 175.774 176.870 -0.622 0.000 1.005 132 L CA -0.196 54.390 54.840 -0.424 0.000 0.818 132 L CB 1.192 43.024 42.059 -0.379 0.000 1.259 132 L HN 0.733 nan 8.230 nan 0.000 0.418 133 R N 3.280 123.313 120.500 -0.779 0.000 2.854 133 R HA 0.582 4.922 4.340 0.000 0.000 0.271 133 R C -1.324 174.470 176.300 -0.844 0.000 0.994 133 R CA -1.090 54.454 56.100 -0.926 0.000 0.945 133 R CB 2.226 31.828 30.300 -1.163 0.000 1.194 133 R HN 0.518 nan 8.270 nan 0.000 0.476 134 K N 1.047 121.115 120.400 -0.552 0.000 2.376 134 K HA 0.450 4.770 4.320 0.000 0.000 0.257 134 K C -1.236 175.356 176.600 -0.013 0.000 0.939 134 K CA -0.308 55.853 56.287 -0.210 0.000 0.809 134 K CB 1.807 34.267 32.500 -0.068 0.000 1.121 134 K HN 0.515 nan 8.250 nan 0.000 0.425 135 S N 2.009 117.809 115.700 0.167 0.000 2.638 135 S HA 0.483 4.953 4.470 0.000 0.000 0.302 135 S C -0.791 173.894 174.600 0.142 0.000 1.096 135 S CA -0.886 57.420 58.200 0.178 0.000 0.953 135 S CB 1.417 64.795 63.200 0.297 0.000 1.107 135 S HN 0.579 nan 8.310 nan 0.000 0.503 136 R N 0.239 120.803 120.500 0.107 0.000 2.698 136 R HA 0.374 4.714 4.340 0.000 0.000 0.266 136 R C 1.240 177.542 176.300 0.003 0.000 1.026 136 R CA 1.172 57.316 56.100 0.074 0.000 1.102 136 R CB -0.001 30.333 30.300 0.057 0.000 0.978 136 R HN 1.025 nan 8.270 nan 0.000 0.436 137 G N 1.498 110.225 108.800 -0.121 0.000 2.380 137 G HA2 -0.269 3.691 3.960 0.000 0.000 0.197 137 G HA3 -0.269 3.691 3.960 0.000 0.000 0.197 137 G C 0.271 174.774 174.900 -0.662 0.000 1.001 137 G CA -0.115 44.642 45.100 -0.571 0.000 0.668 137 G HN 0.663 nan 8.290 nan 0.000 0.483 138 F N 2.284 121.935 119.950 -0.497 0.000 3.100 138 F HA -0.214 4.313 4.527 0.000 0.000 0.283 138 F C 0.434 175.951 175.800 -0.471 0.000 0.900 138 F CA 0.662 58.423 58.000 -0.397 0.000 1.010 138 F CB -1.866 36.797 39.000 -0.562 0.000 1.029 138 F HN 0.515 nan 8.300 nan 0.000 0.637 139 H N 1.626 120.424 119.070 -0.454 0.000 2.848 139 H HA 0.294 4.850 4.556 0.000 0.000 0.317 139 H C 0.354 175.265 175.328 -0.695 0.000 1.046 139 H CA -0.243 55.391 56.048 -0.691 0.000 1.470 139 H CB 0.973 29.990 29.762 -1.242 0.000 1.483 139 H HN 0.281 nan 8.280 nan 0.000 0.548 140 L N 3.095 124.053 121.223 -0.443 0.000 2.433 140 L HA 0.177 4.517 4.340 0.000 0.000 0.275 140 L C 0.943 177.600 176.870 -0.356 0.000 1.128 140 L CA 0.154 54.740 54.840 -0.424 0.000 0.875 140 L CB 0.352 42.239 42.059 -0.287 0.000 1.171 140 L HN 0.736 nan 8.230 nan 0.000 0.463 141 A N 4.432 126.913 122.820 -0.565 0.000 1.924 141 A HA 0.771 5.091 4.320 0.000 0.000 0.211 141 A C 0.839 178.103 177.584 -0.533 0.000 1.198 141 A CA 0.826 52.382 52.037 -0.802 0.000 0.657 141 A CB -0.142 17.698 19.000 -1.932 0.000 0.852 141 A HN 0.979 nan 8.150 nan 0.000 0.454 145 A N 0.129 122.894 122.820 -0.093 0.000 2.466 145 A HA 0.534 4.854 4.320 0.000 0.000 0.238 145 A C -0.093 177.424 177.584 -0.112 0.000 1.074 145 A CA 0.360 52.297 52.037 -0.166 0.000 0.774 145 A CB 0.612 19.501 19.000 -0.185 0.000 1.015 145 A HN 0.689 nan 8.150 nan 0.000 0.498 146 D N 1.316 121.638 120.400 -0.130 0.000 2.414 146 D HA 0.403 5.043 4.640 0.000 0.000 0.232 146 D C -1.528 174.718 176.300 -0.090 0.000 1.070 146 D CA -1.829 52.128 54.000 -0.073 0.000 0.839 146 D CB 1.333 42.105 40.800 -0.048 0.000 1.079 146 D HN 0.220 nan 8.370 nan 0.000 0.521 147 P HA 0.034 nan 4.420 nan 0.000 0.241 147 P C 0.492 177.737 177.300 -0.091 0.000 1.191 147 P CA 0.006 63.059 63.100 -0.078 0.000 0.771 147 P CB 0.396 32.054 31.700 -0.070 0.000 0.929 148 L N 3.097 124.260 121.223 -0.100 0.000 2.513 148 L HA 0.147 4.487 4.340 0.000 0.000 0.272 148 L C -1.424 175.429 176.870 -0.029 0.000 1.187 148 L CA -1.516 53.242 54.840 -0.136 0.000 0.895 148 L CB -0.299 41.804 42.059 0.074 0.000 1.147 148 L HN 0.024 nan 8.230 nan 0.000 0.483 149 P HA 0.196 nan 4.420 nan 0.000 0.282 149 P C -0.758 176.642 177.300 0.166 0.000 1.287 149 P CA -0.634 62.499 63.100 0.056 0.000 0.792 149 P CB 0.966 32.711 31.700 0.075 0.000 1.163 150 S N -0.824 114.951 115.700 0.125 0.000 2.614 150 S HA 0.197 4.667 4.470 0.000 0.000 0.265 150 S C -1.751 172.963 174.600 0.190 0.000 1.303 150 S CA -0.917 57.395 58.200 0.186 0.000 1.000 150 S CB -0.477 62.776 63.200 0.088 0.000 0.935 150 S HN 0.283 nan 8.310 nan 0.000 0.551 151 P HA -0.194 nan 4.420 nan 0.000 0.216 151 P C 1.169 178.510 177.300 0.069 0.000 1.150 151 P CA 1.560 64.716 63.100 0.093 0.000 0.843 151 P CB -0.161 31.576 31.700 0.061 0.000 0.787 152 D N -1.051 119.389 120.400 0.067 0.000 2.265 152 D HA -0.179 4.461 4.640 0.000 0.000 0.208 152 D C 0.792 177.122 176.300 0.050 0.000 0.977 152 D CA 1.287 55.315 54.000 0.048 0.000 0.871 152 D CB -0.832 39.992 40.800 0.041 0.000 0.925 152 D HN 0.163 nan 8.370 nan 0.000 0.485 153 D N 0.038 120.478 120.400 0.067 0.000 2.398 153 D HA 0.289 4.929 4.640 0.000 0.000 0.210 153 D C 0.291 176.652 176.300 0.103 0.000 1.094 153 D CA -0.154 53.888 54.000 0.070 0.000 0.839 153 D CB 0.499 41.338 40.800 0.065 0.000 0.963 153 D HN 0.280 nan 8.370 nan 0.000 0.506 154 A N 0.911 123.803 122.820 0.121 0.000 2.462 154 A HA 0.238 4.558 4.320 0.000 0.000 0.243 154 A C 0.054 177.711 177.584 0.123 0.000 1.076 154 A CA 0.097 52.252 52.037 0.197 0.000 0.773 154 A CB 0.386 19.496 19.000 0.184 0.000 1.010 154 A HN -0.062 nan 8.150 nan 0.000 0.493 155 D N 1.502 121.969 120.400 0.111 0.000 2.441 155 D HA 0.363 5.003 4.640 0.000 0.000 0.287 155 D C -0.338 175.769 176.300 -0.323 0.000 1.198 155 D CA -0.079 53.877 54.000 -0.074 0.000 0.894 155 D CB 0.176 40.936 40.800 -0.068 0.000 1.070 155 D HN 0.287 nan 8.370 nan 0.000 0.499 156 S N 2.115 117.683 115.700 -0.220 0.000 2.632 156 S HA 0.573 5.043 4.470 0.000 0.000 0.267 156 S C -1.856 172.602 174.600 -0.236 0.000 1.276 156 S CA -0.870 57.149 58.200 -0.303 0.000 0.998 156 S CB 1.030 64.171 63.200 -0.097 0.000 0.953 156 S HN 0.477 nan 8.310 nan 0.000 0.547 157 P HA 0.404 nan 4.420 nan 0.000 0.281 157 P C -1.578 175.504 177.300 -0.363 0.000 1.281 157 P CA -0.481 62.508 63.100 -0.186 0.000 0.811 157 P CB 0.437 32.112 31.700 -0.042 0.000 1.154 158 Y N -1.075 119.226 120.300 0.001 0.000 2.377 158 Y HA 0.493 5.043 4.550 0.000 0.000 0.339 158 Y C 1.205 177.070 175.900 -0.059 0.000 1.011 158 Y CA -0.748 57.347 58.100 -0.008 0.000 1.093 158 Y CB 1.703 40.191 38.460 0.047 0.000 1.201 158 Y HN 0.270 nan 8.280 nan 0.000 0.455 162 L N 6.018 127.347 121.223 0.175 0.000 2.385 162 L HA 0.629 4.969 4.340 0.000 0.000 0.273 162 L C -1.478 175.412 176.870 0.034 0.000 0.990 162 L CA -0.433 54.490 54.840 0.138 0.000 0.821 162 L CB 1.570 43.642 42.059 0.022 0.000 1.279 162 L HN 0.637 nan 8.230 nan 0.000 0.412 163 I N 4.377 124.962 120.570 0.025 0.000 2.377 163 I HA 0.460 4.630 4.170 0.000 0.000 0.293 163 I C -0.639 175.464 176.117 -0.024 0.000 0.987 163 I CA -0.772 60.499 61.300 -0.048 0.000 1.185 163 I CB 1.687 39.629 38.000 -0.097 0.000 1.341 163 I HN 0.513 nan 8.210 nan 0.000 0.455 164 K N 4.753 125.159 120.400 0.011 0.000 2.579 164 K HA 0.397 4.717 4.320 0.000 0.000 0.250 164 K C -1.601 175.074 176.600 0.125 0.000 0.952 164 K CA -0.358 56.014 56.287 0.141 0.000 0.857 164 K CB 1.001 33.658 32.500 0.261 0.000 1.123 164 K HN 0.420 nan 8.250 nan 0.000 0.433 165 D N 4.737 125.243 120.400 0.177 0.000 2.336 165 D HA 0.339 4.979 4.640 0.000 0.000 0.248 165 D C -0.612 175.807 176.300 0.199 0.000 1.326 165 D CA -0.062 54.053 54.000 0.191 0.000 0.973 165 D CB 0.231 41.172 40.800 0.236 0.000 1.255 165 D HN 0.707 nan 8.370 nan 0.000 0.558 166 K N 1.032 121.521 120.400 0.148 0.000 1.791 166 K HA -0.232 4.088 4.320 0.000 0.000 0.140 166 K C 1.327 177.974 176.600 0.077 0.000 1.312 166 K CA 1.493 57.842 56.287 0.104 0.000 0.382 166 K CB -1.450 31.101 32.500 0.085 0.000 0.635 166 K HN 0.399 nan 8.250 nan 0.000 0.838 167 G N 0.064 108.875 108.800 0.019 0.000 2.509 167 G HA2 -0.145 3.815 3.960 0.000 0.000 0.218 167 G HA3 -0.145 3.815 3.960 0.000 0.000 0.218 167 G C 0.184 175.009 174.900 -0.125 0.000 1.124 167 G CA 0.762 45.787 45.100 -0.125 0.000 0.776 167 G HN 0.374 nan 8.290 nan 0.000 0.547 168 Y N 0.721 120.990 120.300 -0.051 0.000 2.335 168 Y HA 0.488 5.038 4.550 0.000 0.000 0.331 168 Y C -0.564 175.428 175.900 0.154 0.000 1.094 168 Y CA -0.877 57.245 58.100 0.036 0.000 1.253 168 Y CB 1.330 39.852 38.460 0.104 0.000 1.203 168 Y HN -0.115 nan 8.280 nan 0.000 0.508 169 V N 6.684 126.321 119.914 -0.461 0.000 2.686 169 V HA 0.295 4.415 4.120 0.000 0.000 0.306 169 V C -1.130 174.713 176.094 -0.419 0.000 1.065 169 V CA -0.885 61.290 62.300 -0.209 0.000 0.894 169 V CB 1.760 33.761 31.823 0.297 0.000 1.004 169 V HN 0.816 nan 8.190 nan 0.000 0.424 170 H N 4.192 123.060 119.070 -0.335 0.000 2.771 170 H HA 0.609 5.165 4.556 0.000 0.000 0.361 170 H C -2.305 173.060 175.328 0.061 0.000 1.108 170 H CA -0.506 55.457 56.048 -0.141 0.000 1.201 170 H CB 2.184 31.909 29.762 -0.062 0.000 1.681 170 H HN 0.557 nan 8.280 nan 0.000 0.534 171 F N 3.638 123.367 119.950 -0.368 0.000 2.556 171 F HA 0.489 5.016 4.527 0.000 0.000 0.314 171 F C -1.236 174.419 175.800 -0.241 0.000 1.106 171 F CA -0.420 57.455 58.000 -0.209 0.000 0.911 171 F CB 1.759 40.650 39.000 -0.183 0.000 1.190 171 F HN 0.516 nan 8.300 nan 0.000 0.448 172 S N 5.632 120.862 115.700 -0.783 0.000 2.588 172 S HA 0.856 5.326 4.470 0.000 0.000 0.275 172 S C -1.371 172.699 174.600 -0.882 0.000 1.130 172 S CA -0.810 56.975 58.200 -0.691 0.000 0.855 172 S CB 1.923 65.012 63.200 -0.185 0.000 1.116 172 S HN 0.589 nan 8.310 nan 0.000 0.472 173 I N 1.773 121.988 120.570 -0.592 0.000 2.478 173 I HA 0.430 4.600 4.170 0.000 0.000 0.287 173 I C -0.609 175.393 176.117 -0.192 0.000 1.042 173 I CA -0.684 60.367 61.300 -0.416 0.000 1.067 173 I CB 1.688 39.469 38.000 -0.365 0.000 1.233 173 I HN 0.801 nan 8.210 nan 0.000 0.431 174 N N 4.564 123.193 118.700 -0.119 0.000 2.725 174 N HA -0.203 4.537 4.740 0.000 0.000 0.249 174 N C 0.888 176.359 175.510 -0.065 0.000 1.103 174 N CA 1.531 54.549 53.050 -0.054 0.000 0.707 174 N CB -0.971 37.524 38.487 0.013 0.000 1.043 174 N HN 1.170 nan 8.380 nan 0.000 0.553 175 G N -1.947 106.798 108.800 -0.091 0.000 2.205 175 G HA2 -0.327 3.633 3.960 0.000 0.000 0.261 175 G HA3 -0.327 3.633 3.960 0.000 0.000 0.261 175 G C -0.020 174.848 174.900 -0.052 0.000 0.980 175 G CA 0.419 45.483 45.100 -0.060 0.000 0.632 175 G HN 0.599 nan 8.290 nan 0.000 0.533 176 L N 2.634 123.806 121.223 -0.085 0.000 2.281 176 L HA 0.660 5.000 4.340 0.000 0.000 0.285 176 L C -2.003 174.797 176.870 -0.116 0.000 1.074 176 L CA -2.229 52.565 54.840 -0.077 0.000 0.817 176 L CB 0.652 42.664 42.059 -0.079 0.000 1.168 176 L HN -0.110 nan 8.230 nan 0.000 0.434 177 P HA 0.048 nan 4.420 nan 0.000 0.264 177 P C 0.109 177.311 177.300 -0.163 0.000 1.193 177 P CA 0.084 63.137 63.100 -0.079 0.000 0.763 177 P CB 0.620 32.359 31.700 0.065 0.000 0.810 178 I N 2.879 123.294 120.570 -0.259 0.000 3.194 178 I HA 0.174 4.344 4.170 0.000 0.000 0.271 178 I C 0.751 176.824 176.117 -0.074 0.000 1.150 178 I CA 0.862 62.067 61.300 -0.158 0.000 1.440 178 I CB -0.675 37.220 38.000 -0.175 0.000 1.276 178 I HN 0.240 nan 8.210 nan 0.000 0.457 179 L N -1.799 119.364 121.223 -0.099 0.000 2.671 179 L HA 0.700 5.040 4.340 0.000 0.000 0.259 179 L C -0.806 175.990 176.870 -0.124 0.000 1.021 179 L CA -0.702 54.106 54.840 -0.055 0.000 0.871 179 L CB 2.080 44.144 42.059 0.010 0.000 1.472 179 L HN 0.001 nan 8.230 nan 0.000 0.410 180 E N -0.222 119.973 120.200 -0.008 0.000 2.383 180 E HA 0.675 5.025 4.350 0.000 0.000 0.275 180 E C -2.242 174.483 176.600 0.209 0.000 0.918 180 E CA -0.518 55.912 56.400 0.051 0.000 0.764 180 E CB 2.325 32.120 29.700 0.159 0.000 1.252 180 E HN 0.693 nan 8.360 nan 0.000 0.449 184 D N 2.291 122.564 120.400 -0.211 0.000 2.363 184 D HA 0.175 4.815 4.640 0.000 0.000 0.220 184 D C 1.591 177.841 176.300 -0.083 0.000 0.994 184 D CA 0.855 54.782 54.000 -0.121 0.000 0.890 184 D CB -0.147 40.600 40.800 -0.088 0.000 0.906 184 D HN 0.720 nan 8.370 nan 0.000 0.530 185 G N -0.061 108.696 108.800 -0.072 0.000 2.155 185 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 185 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 185 G C 0.719 175.605 174.900 -0.023 0.000 0.983 185 G CA 0.799 45.882 45.100 -0.028 0.000 0.676 185 G HN 0.951 nan 8.290 nan 0.000 0.528 186 S N -2.470 113.200 115.700 -0.049 0.000 3.031 186 S HA 0.469 4.939 4.470 0.000 0.000 0.253 186 S C 0.948 175.481 174.600 -0.112 0.000 0.996 186 S CA 0.966 59.131 58.200 -0.059 0.000 1.098 186 S CB 0.749 63.918 63.200 -0.053 0.000 1.042 186 S HN 0.294 nan 8.310 nan 0.000 0.593 187 T N 0.173 114.626 114.554 -0.168 0.000 3.098 187 T HA 0.282 4.632 4.350 0.000 0.000 0.246 187 T C -0.500 173.880 174.700 -0.533 0.000 0.983 187 T CA 0.442 62.304 62.100 -0.397 0.000 1.094 187 T CB -0.023 68.533 68.868 -0.520 0.000 1.035 187 T HN 0.419 nan 8.240 nan 0.000 0.456 188 Y N 1.688 121.957 120.300 -0.052 0.000 2.578 188 Y HA 0.566 5.116 4.550 0.000 0.000 0.317 188 Y C 0.963 176.873 175.900 0.017 0.000 0.940 188 Y CA -0.838 57.200 58.100 -0.103 0.000 1.174 188 Y CB 0.422 38.781 38.460 -0.169 0.000 1.198 188 Y HN 0.423 nan 8.280 nan 0.000 0.597 189 G N 0.837 109.705 108.800 0.113 0.000 2.796 189 G HA2 -0.186 3.774 3.960 0.000 0.000 0.571 189 G HA3 -0.186 3.774 3.960 0.000 0.000 0.571 189 G C -2.903 172.048 174.900 0.084 0.000 1.370 189 G CA -1.509 43.650 45.100 0.098 0.000 0.856 189 G HN 0.103 nan 8.290 nan 0.000 0.538 190 P HA 0.331 nan 4.420 nan 0.000 0.268 190 P C 0.565 177.905 177.300 0.066 0.000 1.208 190 P CA -0.486 62.644 63.100 0.050 0.000 0.777 190 P CB 0.564 32.289 31.700 0.041 0.000 0.875 191 V N 3.643 123.583 119.914 0.044 0.000 2.655 191 V HA -0.033 4.087 4.120 0.000 0.000 0.300 191 V C 0.792 176.926 176.094 0.067 0.000 1.044 191 V CA 0.253 62.581 62.300 0.047 0.000 1.095 191 V CB -0.228 31.600 31.823 0.009 0.000 0.952 191 V HN 0.318 nan 8.190 nan 0.000 0.485 192 L N 4.991 126.269 121.223 0.092 0.000 2.395 192 L HA 0.386 4.727 4.340 0.000 0.000 0.269 192 L C 1.210 178.132 176.870 0.087 0.000 1.133 192 L CA 0.029 54.919 54.840 0.083 0.000 0.812 192 L CB 1.292 43.399 42.059 0.080 0.000 1.125 192 L HN 0.972 nan 8.230 nan 0.000 0.452 193 T N -0.869 113.733 114.554 0.080 0.000 3.479 193 T HA 0.190 4.540 4.350 0.000 0.000 0.197 193 T C 0.307 175.075 174.700 0.114 0.000 0.912 193 T CA -0.449 61.707 62.100 0.093 0.000 1.281 193 T CB 0.095 69.006 68.868 0.072 0.000 1.588 193 T HN 0.536 nan 8.240 nan 0.000 0.389 194 K N 0.881 121.335 120.400 0.091 0.000 2.132 194 K HA 0.742 5.062 4.320 0.000 0.000 0.241 194 K C 0.212 176.862 176.600 0.084 0.000 1.000 194 K CA -0.605 55.744 56.287 0.102 0.000 0.911 194 K CB 1.264 33.806 32.500 0.070 0.000 1.093 194 K HN 0.861 nan 8.250 nan 0.000 0.460 195 G N -0.132 108.724 108.800 0.094 0.000 2.341 195 G HA2 0.112 4.072 3.960 0.000 0.000 0.293 195 G HA3 0.112 4.072 3.960 0.000 0.000 0.293 195 G C -1.639 173.320 174.900 0.099 0.000 1.298 195 G CA -1.009 44.120 45.100 0.048 0.000 0.868 195 G HN 0.399 nan 8.290 nan 0.000 0.540 196 K N -0.395 120.030 120.400 0.042 0.000 2.090 196 K HA 0.672 4.992 4.320 0.000 0.000 0.250 196 K C -0.168 176.683 176.600 0.418 0.000 1.004 196 K CA -0.421 55.949 56.287 0.138 0.000 0.919 196 K CB 1.462 33.918 32.500 -0.073 0.000 1.045 196 K HN 0.451 nan 8.250 nan 0.000 0.471 197 I N 0.263 121.127 120.570 0.491 0.000 2.474 197 I HA 0.402 4.573 4.170 0.000 0.000 0.294 197 I C 0.250 176.490 176.117 0.205 0.000 1.005 197 I CA -0.623 60.897 61.300 0.367 0.000 1.113 197 I CB 2.229 40.402 38.000 0.288 0.000 1.289 197 I HN 0.615 nan 8.210 nan 0.000 0.436 198 G N 4.780 113.478 108.800 -0.170 0.000 2.612 198 G HA2 0.694 4.654 3.960 0.000 0.000 0.298 198 G HA3 0.694 4.654 3.960 0.000 0.000 0.298 198 G C -1.566 172.954 174.900 -0.634 0.000 1.336 198 G CA -0.416 44.302 45.100 -0.636 0.000 0.953 198 G HN 0.324 nan 8.290 nan 0.000 0.482 199 F N 0.888 120.603 119.950 -0.391 0.000 2.388 199 F HA 0.551 5.078 4.527 0.000 0.000 0.358 199 F C 0.780 176.475 175.800 -0.175 0.000 1.122 199 F CA -0.752 57.089 58.000 -0.266 0.000 1.056 199 F CB 1.888 40.716 39.000 -0.287 0.000 1.155 199 F HN 0.287 nan 8.300 nan 0.000 0.461 200 R N 3.081 123.509 120.500 -0.119 0.000 2.604 200 R HA 0.611 4.951 4.340 0.000 0.000 0.287 200 R C -0.929 175.129 176.300 -0.404 0.000 0.970 200 R CA -0.352 55.576 56.100 -0.286 0.000 0.946 200 R CB 1.504 31.716 30.300 -0.147 0.000 1.127 200 R HN 0.776 nan 8.270 nan 0.000 0.473 207 A N 1.766 124.471 122.820 -0.191 0.000 2.566 207 A HA 0.854 5.174 4.320 0.000 0.000 0.292 207 A C -1.398 176.019 177.584 -0.279 0.000 1.112 207 A CA -0.679 51.180 52.037 -0.297 0.000 0.707 207 A CB 1.842 20.689 19.000 -0.255 0.000 1.302 207 A HN 0.222 nan 8.150 nan 0.000 0.409 208 V N 0.911 120.582 119.914 -0.405 0.000 2.604 208 V HA 0.600 4.720 4.120 0.000 0.000 0.305 208 V C -1.463 174.449 176.094 -0.302 0.000 1.043 208 V CA -0.358 61.834 62.300 -0.178 0.000 0.888 208 V CB 1.269 33.055 31.823 -0.063 0.000 0.995 208 V HN 0.754 nan 8.190 nan 0.000 0.429 209 Y N 3.721 124.084 120.300 0.106 0.000 2.499 209 Y HA 0.861 5.411 4.550 0.000 0.000 0.347 209 Y C 0.256 176.268 175.900 0.187 0.000 0.987 209 Y CA -1.013 57.222 58.100 0.224 0.000 1.044 209 Y CB 2.005 40.546 38.460 0.135 0.000 1.245 209 Y HN 0.738 nan 8.280 nan 0.000 0.461 210 R N 0.102 120.849 120.500 0.413 0.000 2.734 210 R HA 0.523 4.863 4.340 0.000 0.000 0.271 210 R C -1.591 174.937 176.300 0.380 0.000 1.021 210 R CA -0.979 55.316 56.100 0.325 0.000 0.893 210 R CB 1.504 31.939 30.300 0.225 0.000 1.244 210 R HN 0.518 nan 8.270 nan 0.000 0.464 211 D N 0.538 121.129 120.400 0.319 0.000 2.803 211 D HA -0.230 4.410 4.640 0.000 0.000 0.233 211 D C -1.401 175.181 176.300 0.470 0.000 1.182 211 D CA 0.729 54.917 54.000 0.314 0.000 0.726 211 D CB -0.610 40.333 40.800 0.239 0.000 0.987 211 D HN 0.432 nan 8.370 nan 0.000 0.412 212 F N 0.905 121.073 119.950 0.363 0.000 2.421 212 F HA 0.589 5.116 4.527 0.000 0.000 0.358 212 F C -0.091 175.956 175.800 0.412 0.000 1.115 212 F CA -0.525 57.761 58.000 0.476 0.000 1.160 212 F CB 0.336 39.655 39.000 0.531 0.000 1.123 212 F HN 0.201 nan 8.300 nan 0.000 0.508 213 A N 5.214 128.086 122.820 0.087 0.000 2.469 213 A HA 0.850 5.170 4.320 0.000 0.000 0.299 213 A C -1.763 175.739 177.584 -0.136 0.000 1.098 213 A CA -0.730 51.257 52.037 -0.084 0.000 0.737 213 A CB 1.788 20.866 19.000 0.130 0.000 1.312 213 A HN 0.562 nan 8.150 nan 0.000 0.414 214 V N 2.134 121.926 119.914 -0.204 0.000 2.525 214 V HA 0.457 4.577 4.120 0.000 0.000 0.299 214 V C -0.976 175.039 176.094 -0.133 0.000 1.034 214 V CA -0.390 61.790 62.300 -0.199 0.000 0.863 214 V CB 1.326 32.815 31.823 -0.556 0.000 0.999 214 V HN 0.997 nan 8.190 nan 0.000 0.423 215 H N 1.492 120.557 119.070 -0.009 0.000 2.670 215 H HA 0.547 5.103 4.556 0.000 0.000 0.361 215 H C -0.181 175.175 175.328 0.046 0.000 1.169 215 H CA -0.611 55.458 56.048 0.034 0.000 1.198 215 H CB 1.339 31.126 29.762 0.042 0.000 1.700 215 H HN 0.602 nan 8.280 nan 0.000 0.542 216 Q N 0.687 120.599 119.800 0.185 0.000 2.352 216 Q HA 0.438 4.778 4.340 0.000 0.000 0.260 216 Q C -0.522 175.571 176.000 0.156 0.000 0.976 216 Q CA -0.487 55.403 55.803 0.146 0.000 0.881 216 Q CB 0.999 29.814 28.738 0.128 0.000 1.235 216 Q HN 0.648 nan 8.270 nan 0.000 0.419 217 A N 2.946 125.848 122.820 0.138 0.000 2.279 217 A HA 0.425 4.745 4.320 0.000 0.000 0.306 217 A C -0.492 177.254 177.584 0.270 0.000 1.300 217 A CA -0.529 51.604 52.037 0.159 0.000 0.925 217 A CB 0.421 19.428 19.000 0.011 0.000 1.152 217 A HN 0.486 nan 8.150 nan 0.000 0.544 218 V N 4.296 124.379 119.914 0.283 0.000 2.357 218 V HA 0.320 4.440 4.120 0.000 0.000 0.284 218 V C 0.635 176.825 176.094 0.159 0.000 1.018 218 V CA -0.628 61.792 62.300 0.200 0.000 0.841 218 V CB 1.127 33.019 31.823 0.114 0.000 0.991 218 V HN 0.984 nan 8.190 nan 0.000 0.437 219 R N 4.455 124.957 120.500 0.004 0.000 2.442 219 R HA 0.325 4.665 4.340 0.000 0.000 0.291 219 R C 0.398 176.567 176.300 -0.219 0.000 1.069 219 R CA -0.221 55.647 56.100 -0.387 0.000 1.022 219 R CB 0.593 30.608 30.300 -0.474 0.000 0.976 219 R HN 0.672 nan 8.270 nan 0.000 0.443 220 R N 0.000 120.354 120.500 -0.243 0.000 2.786 220 R HA 0.000 4.340 4.340 0.000 0.000 0.208 220 R CA 0.000 56.017 56.100 -0.138 0.000 0.921 220 R CB 0.000 30.235 30.300 -0.108 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535