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 3n4k_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMLNIVLFE PEIPPNTGNI IRLCANTGCQ LHLIKPLGFT WDDKRLRRAG DATA SEQUENCE LDYHEFADIK HHHDYQAFLD SEKLDSTQPA RLFALTTKGT PAHSAVSYQA DATA SEQUENCE NDYLLFGPET RGLPAYILDA LPAQQKIRIP MQADSRSMNL SNAVSVVVYE DATA SEQUENCE AWRQLGYPGA L 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 -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.521 175.510 0.019 0.000 1.280 -1 N CA 0.000 53.069 53.050 0.031 0.000 0.885 -1 N CB 0.000 38.508 38.487 0.036 0.000 1.341 0 A N 0.970 123.796 122.820 0.011 0.000 2.322 0 A HA 0.550 4.855 4.320 -0.024 0.000 0.269 0 A C 1.308 178.878 177.584 -0.024 0.000 1.094 0 A CA -0.342 51.690 52.037 -0.009 0.000 0.807 0 A CB 0.472 19.469 19.000 -0.005 0.000 1.047 0 A HN 0.353 nan 8.150 nan 0.000 0.487 1 M N 0.830 120.413 119.600 -0.028 0.000 2.067 1 M HA 0.081 4.546 4.480 -0.024 0.000 0.260 1 M C -0.541 175.732 176.300 -0.045 0.000 1.069 1 M CA 1.803 57.090 55.300 -0.021 0.000 1.117 1 M CB -0.158 32.428 32.600 -0.024 0.000 1.334 1 M HN 0.597 nan 8.290 nan 0.000 0.407 2 L N 0.722 121.894 121.223 -0.084 0.000 2.472 2 L HA 0.402 4.727 4.340 -0.024 0.000 0.260 2 L C -1.208 175.618 176.870 -0.073 0.000 0.963 2 L CA -0.897 53.888 54.840 -0.091 0.000 0.829 2 L CB 2.113 44.111 42.059 -0.102 0.000 1.348 2 L HN 0.095 nan 8.230 nan 0.000 0.408 3 N N 3.004 121.647 118.700 -0.095 0.000 2.444 3 N HA 0.441 5.166 4.740 -0.024 0.000 0.262 3 N C -1.128 174.484 175.510 0.170 0.000 0.974 3 N CA -0.561 52.516 53.050 0.045 0.000 0.933 3 N CB 2.262 40.616 38.487 -0.221 0.000 1.137 3 N HN 0.238 nan 8.380 nan 0.000 0.498 4 I N 2.519 123.240 120.570 0.252 0.000 2.336 4 I HA 0.286 4.442 4.170 -0.024 0.000 0.292 4 I C 0.024 176.338 176.117 0.328 0.000 0.991 4 I CA -1.066 60.407 61.300 0.289 0.000 1.227 4 I CB 1.356 39.464 38.000 0.180 0.000 1.366 4 I HN 0.116 nan 8.210 nan 0.000 0.466 5 V N 7.395 127.496 119.914 0.312 0.000 2.409 5 V HA 0.419 4.524 4.120 -0.024 0.000 0.290 5 V C -0.123 176.102 176.094 0.217 0.000 1.017 5 V CA -0.645 61.747 62.300 0.153 0.000 0.841 5 V CB 1.694 33.420 31.823 -0.162 0.000 1.003 5 V HN 0.397 nan 8.190 nan 0.000 0.426 6 L N 5.188 126.526 121.223 0.191 0.000 2.257 6 L HA 0.505 4.830 4.340 -0.024 0.000 0.290 6 L C -0.573 176.395 176.870 0.164 0.000 1.044 6 L CA -0.316 54.646 54.840 0.202 0.000 0.810 6 L CB 1.196 43.347 42.059 0.153 0.000 1.193 6 L HN 0.570 nan 8.230 nan 0.000 0.425 7 F N 4.159 124.127 119.950 0.030 0.000 2.404 7 F HA 0.197 4.709 4.527 -0.025 0.000 0.358 7 F C 0.824 176.630 175.800 0.011 0.000 1.120 7 F CA -0.463 57.531 58.000 -0.010 0.000 1.144 7 F CB 0.142 39.099 39.000 -0.072 0.000 1.133 7 F HN 0.626 nan 8.300 nan 0.000 0.495 8 E N 4.538 124.416 120.200 -0.536 0.000 2.252 8 E HA -0.178 4.158 4.350 -0.024 0.000 0.218 8 E C -2.361 174.157 176.600 -0.135 0.000 1.253 8 E CA -0.060 56.072 56.400 -0.447 0.000 0.705 8 E CB -1.471 27.829 29.700 -0.667 0.000 1.172 8 E HN 0.353 nan 8.360 nan 0.000 0.369 9 P HA -0.109 nan 4.420 nan 0.000 0.262 9 P C 0.177 177.601 177.300 0.206 0.000 1.182 9 P CA 0.851 64.032 63.100 0.134 0.000 0.761 9 P CB 0.831 32.671 31.700 0.233 0.000 0.795 10 E N 2.506 122.840 120.200 0.223 0.000 2.094 10 E HA 0.136 4.471 4.350 -0.024 0.000 0.193 10 E C 0.456 177.238 176.600 0.304 0.000 0.950 10 E CA 0.295 56.820 56.400 0.208 0.000 0.842 10 E CB 0.151 29.917 29.700 0.110 0.000 0.816 10 E HN 0.451 nan 8.360 nan 0.000 0.465 11 I N 3.064 123.724 120.570 0.152 0.000 2.307 11 I HA 0.101 4.256 4.170 -0.024 0.000 0.289 11 I C -1.889 174.123 176.117 -0.175 0.000 1.021 11 I CA -1.986 59.320 61.300 0.011 0.000 1.224 11 I CB 1.558 39.557 38.000 -0.002 0.000 1.376 11 I HN -0.028 nan 8.210 nan 0.000 0.470 12 P HA -0.088 nan 4.420 nan 0.000 0.216 12 P C -1.512 175.506 177.300 -0.469 0.000 1.150 12 P CA 1.478 64.062 63.100 -0.859 0.000 0.837 12 P CB -0.881 30.366 31.700 -0.755 0.000 0.786 13 P HA -0.084 nan 4.420 nan 0.000 0.219 13 P C 1.439 178.656 177.300 -0.138 0.000 1.150 13 P CA 1.173 64.166 63.100 -0.179 0.000 0.814 13 P CB -0.447 31.180 31.700 -0.122 0.000 0.787 14 N N -0.740 117.890 118.700 -0.118 0.000 2.084 14 N HA -0.101 4.624 4.740 -0.024 0.000 0.190 14 N C 1.723 177.195 175.510 -0.064 0.000 1.030 14 N CA 1.612 54.617 53.050 -0.074 0.000 0.849 14 N CB -1.211 37.252 38.487 -0.041 0.000 1.012 14 N HN 0.112 nan 8.380 nan 0.000 0.423 15 T N 0.199 114.708 114.554 -0.074 0.000 2.746 15 T HA -0.082 4.254 4.350 -0.024 0.000 0.267 15 T C 1.875 176.567 174.700 -0.012 0.000 1.039 15 T CA 1.424 63.531 62.100 0.011 0.000 1.142 15 T CB -0.706 68.240 68.868 0.131 0.000 0.866 15 T HN 0.412 nan 8.240 nan 0.000 0.444 16 G N 1.953 110.693 108.800 -0.100 0.000 2.440 16 G HA2 -0.268 3.678 3.960 -0.024 0.000 0.218 16 G HA3 -0.268 3.678 3.960 -0.024 0.000 0.218 16 G C 1.666 176.539 174.900 -0.045 0.000 1.154 16 G CA 0.741 45.790 45.100 -0.084 0.000 0.767 16 G HN 0.393 nan 8.290 nan 0.000 0.552 17 N N 0.552 119.220 118.700 -0.053 0.000 2.188 17 N HA -0.013 4.713 4.740 -0.024 0.000 0.184 17 N C 2.192 177.686 175.510 -0.027 0.000 1.018 17 N CA 0.608 53.635 53.050 -0.038 0.000 0.858 17 N CB -0.208 38.252 38.487 -0.045 0.000 0.989 17 N HN 0.374 nan 8.380 nan 0.000 0.426 18 I N 0.605 121.157 120.570 -0.030 0.000 2.315 18 I HA -0.176 3.979 4.170 -0.024 0.000 0.248 18 I C 1.904 178.017 176.117 -0.006 0.000 1.117 18 I CA 0.665 61.945 61.300 -0.033 0.000 1.404 18 I CB -0.120 37.851 38.000 -0.049 0.000 1.071 18 I HN 0.036 nan 8.210 nan 0.000 0.419 19 I N 0.542 121.127 120.570 0.026 0.000 2.163 19 I HA -0.319 3.836 4.170 -0.024 0.000 0.243 19 I C 2.767 178.891 176.117 0.011 0.000 1.085 19 I CA 1.359 62.689 61.300 0.050 0.000 1.347 19 I CB -0.313 37.751 38.000 0.108 0.000 1.044 19 I HN 0.192 nan 8.210 nan 0.000 0.408 20 R N 1.400 121.901 120.500 0.002 0.000 2.075 20 R HA -0.187 4.138 4.340 -0.024 0.000 0.232 20 R C 2.187 178.484 176.300 -0.005 0.000 1.126 20 R CA 1.492 57.588 56.100 -0.007 0.000 0.963 20 R CB -0.788 29.511 30.300 -0.002 0.000 0.858 20 R HN 0.286 nan 8.270 nan 0.000 0.435 21 L N 0.120 121.341 121.223 -0.003 0.000 2.013 21 L HA -0.210 4.115 4.340 -0.024 0.000 0.212 21 L C 1.993 178.826 176.870 -0.062 0.000 1.073 21 L CA 2.008 56.850 54.840 0.004 0.000 0.753 21 L CB -0.878 41.186 42.059 0.008 0.000 0.890 21 L HN 0.352 nan 8.230 nan 0.000 0.432 22 C N -0.237 119.019 119.300 -0.073 0.000 2.425 22 C HA -0.078 4.367 4.460 -0.024 0.000 0.277 22 C C 3.018 177.933 174.990 -0.125 0.000 1.280 22 C CA 0.640 59.590 59.018 -0.114 0.000 1.744 22 C CB -1.734 25.965 27.740 -0.068 0.000 1.989 22 C HN 0.751 nan 8.230 nan 0.000 0.491 23 A N 1.143 123.918 122.820 -0.075 0.000 1.930 23 A HA -0.134 4.171 4.320 -0.024 0.000 0.217 23 A C 1.849 179.408 177.584 -0.043 0.000 1.175 23 A CA 1.665 53.671 52.037 -0.051 0.000 0.627 23 A CB -0.540 18.431 19.000 -0.049 0.000 0.815 23 A HN 0.607 nan 8.150 nan 0.000 0.443 24 N N -0.126 118.550 118.700 -0.040 0.000 2.309 24 N HA -0.098 4.627 4.740 -0.024 0.000 0.182 24 N C 1.622 177.056 175.510 -0.128 0.000 1.018 24 N CA 1.950 54.993 53.050 -0.012 0.000 0.876 24 N CB -0.343 38.178 38.487 0.056 0.000 0.972 24 N HN 0.708 nan 8.380 nan 0.000 0.434 25 T N -4.909 109.423 114.554 -0.370 0.000 3.001 25 T HA 0.339 4.674 4.350 -0.024 0.000 0.251 25 T C 1.216 175.367 174.700 -0.916 0.000 1.040 25 T CA 0.356 61.858 62.100 -0.997 0.000 0.985 25 T CB 0.455 68.636 68.868 -1.145 0.000 1.011 25 T HN 0.185 nan 8.240 nan 0.000 0.509 26 G N 0.874 109.417 108.800 -0.427 0.000 2.160 26 G HA2 -0.231 3.714 3.960 -0.024 0.000 0.244 26 G HA3 -0.231 3.714 3.960 -0.024 0.000 0.244 26 G C 0.141 174.879 174.900 -0.269 0.000 1.022 26 G CA -0.208 44.724 45.100 -0.280 0.000 0.741 26 G HN 0.732 nan 8.290 nan 0.000 0.508 27 C N -0.272 118.862 119.300 -0.275 0.000 2.382 27 C HA 0.697 5.142 4.460 -0.024 0.000 0.363 27 C C 0.744 175.674 174.990 -0.100 0.000 1.213 27 C CA -0.556 58.349 59.018 -0.189 0.000 2.363 27 C CB 1.541 29.169 27.740 -0.187 0.000 2.397 27 C HN 0.717 nan 8.230 nan 0.000 0.573 28 Q N 1.584 121.355 119.800 -0.050 0.000 2.296 28 Q HA 0.559 4.885 4.340 -0.024 0.000 0.257 28 Q C -0.956 175.051 176.000 0.011 0.000 0.942 28 Q CA -0.088 55.690 55.803 -0.041 0.000 0.939 28 Q CB 0.747 29.474 28.738 -0.019 0.000 1.198 28 Q HN 0.616 nan 8.270 nan 0.000 0.429 29 L N 5.145 126.337 121.223 -0.052 0.000 2.312 29 L HA 0.447 4.772 4.340 -0.024 0.000 0.281 29 L C -1.097 175.713 176.870 -0.100 0.000 1.070 29 L CA 0.133 54.977 54.840 0.007 0.000 0.805 29 L CB 0.860 42.917 42.059 -0.003 0.000 1.174 29 L HN 0.764 nan 8.230 nan 0.000 0.434 30 H N 5.975 125.079 119.070 0.056 0.000 2.637 30 H HA 0.501 5.055 4.556 -0.004 0.000 0.363 30 H C -1.186 174.143 175.328 0.002 0.000 1.131 30 H CA -0.784 55.309 56.048 0.075 0.000 1.183 30 H CB 1.954 31.888 29.762 0.287 0.000 1.637 30 H HN 0.481 nan 8.280 nan 0.000 0.531 31 L N 4.401 125.630 121.223 0.010 0.000 2.349 31 L HA 0.452 4.777 4.340 -0.024 0.000 0.278 31 L C -0.330 176.566 176.870 0.043 0.000 0.996 31 L CA -0.567 54.255 54.840 -0.030 0.000 0.825 31 L CB 2.010 43.951 42.059 -0.197 0.000 1.243 31 L HN 0.409 nan 8.230 nan 0.000 0.412 32 I N 3.250 123.855 120.570 0.057 0.000 2.321 32 I HA 0.293 4.448 4.170 -0.024 0.000 0.291 32 I C 0.189 176.245 176.117 -0.102 0.000 0.998 32 I CA -0.675 60.672 61.300 0.079 0.000 1.227 32 I CB 1.463 39.578 38.000 0.191 0.000 1.368 32 I HN 0.544 nan 8.210 nan 0.000 0.466 33 K N 6.989 127.327 120.400 -0.104 0.000 2.219 33 K HA 0.272 4.578 4.320 -0.024 0.000 0.258 33 K C -2.286 174.149 176.600 -0.275 0.000 1.008 33 K CA -1.256 54.905 56.287 -0.210 0.000 0.928 33 K CB 0.214 32.585 32.500 -0.214 0.000 0.983 33 K HN 0.327 nan 8.250 nan 0.000 0.484 34 P HA 0.130 nan 4.420 nan 0.000 0.285 34 P C -0.636 176.512 177.300 -0.254 0.000 1.259 34 P CA -0.198 62.762 63.100 -0.233 0.000 0.794 34 P CB 0.598 32.192 31.700 -0.177 0.000 0.940 35 L N 2.052 123.112 121.223 -0.271 0.000 2.397 35 L HA 0.268 4.594 4.340 -0.024 0.000 0.271 35 L C 1.977 178.662 176.870 -0.309 0.000 1.148 35 L CA -0.129 54.483 54.840 -0.381 0.000 0.825 35 L CB 0.198 41.911 42.059 -0.576 0.000 1.117 35 L HN 0.528 nan 8.230 nan 0.000 0.456 36 G N 2.328 110.986 108.800 -0.236 0.000 2.920 36 G HA2 0.141 4.087 3.960 -0.024 0.000 0.208 36 G HA3 0.141 4.087 3.960 -0.024 0.000 0.208 36 G C -0.000 174.956 174.900 0.094 0.000 1.159 36 G CA 0.105 45.190 45.100 -0.025 0.000 0.784 36 G HN 0.541 nan 8.290 nan 0.000 0.535 37 F N -1.608 118.360 119.950 0.030 0.000 2.685 37 F HA 0.651 5.160 4.527 -0.031 0.000 0.315 37 F C -0.284 175.552 175.800 0.060 0.000 1.126 37 F CA -1.566 56.454 58.000 0.033 0.000 0.950 37 F CB 0.621 39.637 39.000 0.027 0.000 1.360 37 F HN -0.084 nan 8.300 nan 0.000 0.469 38 T N -0.348 114.349 114.554 0.238 0.000 2.780 38 T HA 0.152 4.488 4.350 -0.024 0.000 0.294 38 T C -0.869 173.980 174.700 0.248 0.000 0.949 38 T CA -0.336 61.852 62.100 0.147 0.000 1.074 38 T CB 0.853 69.777 68.868 0.094 0.000 0.910 38 T HN 0.761 nan 8.240 nan 0.000 0.501 39 W N 4.346 125.643 121.300 -0.005 0.000 2.358 39 W HA 0.429 5.055 4.660 -0.056 0.000 0.307 39 W C -1.141 175.371 176.519 -0.012 0.000 1.203 39 W CA -0.270 57.087 57.345 0.019 0.000 1.279 39 W CB 0.643 30.059 29.460 -0.073 0.000 1.264 39 W HN 0.824 nan 8.180 nan 0.000 0.474 40 D N 4.353 124.483 120.400 -0.450 0.000 2.890 40 D HA 0.105 4.731 4.640 -0.024 0.000 0.233 40 D C 0.375 176.366 176.300 -0.514 0.000 1.306 40 D CA -0.351 53.453 54.000 -0.326 0.000 0.929 40 D CB 1.476 42.182 40.800 -0.158 0.000 1.512 40 D HN 0.183 nan 8.370 nan 0.000 0.568 41 D N 2.258 122.437 120.400 -0.369 0.000 2.149 41 D HA -0.128 4.498 4.640 -0.024 0.000 0.198 41 D C 1.420 177.600 176.300 -0.199 0.000 0.990 41 D CA 1.133 54.935 54.000 -0.330 0.000 0.839 41 D CB 0.317 41.168 40.800 0.085 0.000 0.948 41 D HN 0.474 nan 8.370 nan 0.000 0.460 42 K N 0.226 120.554 120.400 -0.120 0.000 2.097 42 K HA -0.002 4.304 4.320 -0.024 0.000 0.205 42 K C 2.171 178.701 176.600 -0.116 0.000 1.050 42 K CA 0.592 56.836 56.287 -0.073 0.000 0.938 42 K CB 0.078 32.553 32.500 -0.042 0.000 0.718 42 K HN 0.090 nan 8.250 nan 0.000 0.442 43 R N 0.912 121.307 120.500 -0.176 0.000 2.075 43 R HA -0.057 4.268 4.340 -0.024 0.000 0.232 43 R C 2.404 178.559 176.300 -0.242 0.000 1.126 43 R CA 1.027 57.016 56.100 -0.186 0.000 0.963 43 R CB -0.521 29.665 30.300 -0.191 0.000 0.858 43 R HN 0.193 nan 8.270 nan 0.000 0.435 44 L N 0.197 121.185 121.223 -0.392 0.000 2.046 44 L HA -0.187 4.139 4.340 -0.024 0.000 0.208 44 L C 2.719 179.487 176.870 -0.171 0.000 1.077 44 L CA 1.497 56.075 54.840 -0.436 0.000 0.747 44 L CB -0.400 41.077 42.059 -0.971 0.000 0.896 44 L HN 0.151 nan 8.230 nan 0.000 0.432 45 R N -0.360 120.096 120.500 -0.074 0.000 2.075 45 R HA -0.144 4.182 4.340 -0.024 0.000 0.232 45 R C 2.450 178.748 176.300 -0.004 0.000 1.126 45 R CA 1.195 57.324 56.100 0.049 0.000 0.963 45 R CB -0.213 30.143 30.300 0.095 0.000 0.858 45 R HN 0.164 nan 8.270 nan 0.000 0.435 46 R N 0.324 120.799 120.500 -0.041 0.000 2.120 46 R HA -0.065 4.260 4.340 -0.024 0.000 0.234 46 R C 1.907 178.177 176.300 -0.051 0.000 1.123 46 R CA 1.433 57.508 56.100 -0.042 0.000 0.975 46 R CB -0.187 30.081 30.300 -0.054 0.000 0.866 46 R HN 0.209 nan 8.270 nan 0.000 0.446 47 A N -0.979 121.795 122.820 -0.077 0.000 2.239 47 A HA 0.177 4.482 4.320 -0.024 0.000 0.209 47 A C 1.397 178.952 177.584 -0.049 0.000 1.171 47 A CA 0.987 52.977 52.037 -0.079 0.000 0.768 47 A CB -0.320 18.605 19.000 -0.125 0.000 0.790 47 A HN 0.486 nan 8.150 nan 0.000 0.478 48 G N -1.969 106.818 108.800 -0.022 0.000 2.179 48 G HA2 -0.173 3.772 3.960 -0.024 0.000 0.220 48 G HA3 -0.173 3.772 3.960 -0.024 0.000 0.220 48 G C 0.034 174.946 174.900 0.020 0.000 0.990 48 G CA 0.086 45.186 45.100 -0.001 0.000 0.646 48 G HN 0.393 nan 8.290 nan 0.000 0.517 49 L N 1.293 122.542 121.223 0.042 0.000 2.375 49 L HA 0.533 4.858 4.340 -0.024 0.000 0.271 49 L C -0.196 176.770 176.870 0.159 0.000 1.107 49 L CA -0.921 53.979 54.840 0.100 0.000 0.806 49 L CB 0.858 43.014 42.059 0.160 0.000 1.146 49 L HN 0.000 nan 8.230 nan 0.000 0.447 50 D N 0.116 120.537 120.400 0.035 0.000 2.193 50 D HA 0.049 4.674 4.640 -0.024 0.000 0.249 50 D C 0.463 176.587 176.300 -0.292 0.000 1.034 50 D CA -0.355 53.629 54.000 -0.028 0.000 0.902 50 D CB 1.419 42.200 40.800 -0.031 0.000 1.182 50 D HN 0.441 nan 8.370 nan 0.000 0.436 51 Y N 2.058 122.098 120.300 -0.434 0.000 2.151 51 Y HA -0.352 4.225 4.550 0.044 0.000 0.284 51 Y C 2.493 177.941 175.900 -0.754 0.000 1.166 51 Y CA 2.056 59.619 58.100 -0.895 0.000 1.163 51 Y CB 0.000 38.236 38.460 -0.374 0.000 0.974 51 Y HN 0.596 nan 8.280 nan 0.000 0.511 52 H N -0.781 118.050 119.070 -0.397 0.000 2.489 52 H HA -0.120 4.411 4.556 -0.041 0.000 0.293 52 H C 1.361 176.484 175.328 -0.342 0.000 1.066 52 H CA 1.551 57.379 56.048 -0.367 0.000 1.305 52 H CB -0.481 29.203 29.762 -0.130 0.000 1.386 52 H HN 0.568 nan 8.280 nan 0.000 0.551 53 E N 0.622 120.342 120.200 -0.801 0.000 2.152 53 E HA -0.073 4.262 4.350 -0.024 0.000 0.192 53 E C 1.191 177.699 176.600 -0.155 0.000 0.983 53 E CA 1.331 57.472 56.400 -0.432 0.000 0.818 53 E CB -0.081 29.424 29.700 -0.325 0.000 0.758 53 E HN 0.711 nan 8.360 nan 0.000 0.467 54 F N -2.197 117.650 119.950 -0.172 0.000 2.728 54 F HA 0.563 5.083 4.527 -0.011 0.000 0.314 54 F C 1.858 177.627 175.800 -0.050 0.000 1.094 54 F CA -0.099 57.891 58.000 -0.017 0.000 1.217 54 F CB -0.120 38.959 39.000 0.131 0.000 1.056 54 F HN -0.141 nan 8.300 nan 0.000 0.577 55 A N 0.630 123.173 122.820 -0.460 0.000 1.972 55 A HA -0.121 4.184 4.320 -0.024 0.000 0.219 55 A C 1.355 178.876 177.584 -0.105 0.000 1.169 55 A CA 2.018 53.779 52.037 -0.460 0.000 0.635 55 A CB -0.696 17.671 19.000 -1.055 0.000 0.810 55 A HN 0.378 nan 8.150 nan 0.000 0.446 56 D N -0.761 119.580 120.400 -0.099 0.000 2.424 56 D HA 0.256 4.881 4.640 -0.024 0.000 0.220 56 D C 0.105 176.359 176.300 -0.076 0.000 1.150 56 D CA -0.208 53.756 54.000 -0.059 0.000 0.831 56 D CB 0.028 40.786 40.800 -0.069 0.000 0.981 56 D HN 0.412 nan 8.370 nan 0.000 0.500 57 I N 1.200 121.737 120.570 -0.056 0.000 2.752 57 I HA -0.085 4.070 4.170 -0.024 0.000 0.287 57 I C 0.835 176.750 176.117 -0.336 0.000 1.188 57 I CA 0.505 61.684 61.300 -0.201 0.000 1.427 57 I CB 0.553 38.426 38.000 -0.212 0.000 1.365 57 I HN -0.423 nan 8.210 nan 0.000 0.585 58 K N 5.884 126.019 120.400 -0.443 0.000 2.253 58 K HA 0.350 4.655 4.320 -0.024 0.000 0.277 58 K C -0.750 175.468 176.600 -0.636 0.000 1.053 58 K CA -0.575 55.447 56.287 -0.441 0.000 0.892 58 K CB 0.699 32.985 32.500 -0.357 0.000 1.102 58 K HN 0.471 nan 8.250 nan 0.000 0.469 59 H N 2.827 121.633 119.070 -0.440 0.000 2.467 59 H HA 0.261 4.787 4.556 -0.049 0.000 0.326 59 H C -0.253 174.789 175.328 -0.476 0.000 1.094 59 H CA -0.338 55.467 56.048 -0.405 0.000 1.253 59 H CB 1.093 30.650 29.762 -0.341 0.000 1.439 59 H HN 0.483 nan 8.280 nan 0.000 0.479 60 H N 1.206 120.356 119.070 0.132 0.000 2.572 60 H HA 0.017 4.565 4.556 -0.014 0.000 0.359 60 H C 0.707 176.116 175.328 0.135 0.000 1.134 60 H CA -0.459 55.690 56.048 0.169 0.000 1.187 60 H CB 1.966 31.870 29.762 0.238 0.000 1.597 60 H HN 0.797 nan 8.280 nan 0.000 0.524 61 H N 1.564 120.750 119.070 0.193 0.000 2.423 61 H HA -0.080 4.460 4.556 -0.027 0.000 0.297 61 H C -0.344 175.062 175.328 0.130 0.000 1.075 61 H CA 1.704 57.820 56.048 0.113 0.000 1.342 61 H CB 0.614 30.425 29.762 0.083 0.000 1.395 61 H HN 0.791 nan 8.280 nan 0.000 0.530 62 D N -3.939 116.572 120.400 0.185 0.000 2.713 62 D HA -0.042 4.583 4.640 -0.024 0.000 0.306 62 D C 0.382 176.896 176.300 0.357 0.000 1.299 62 D CA -0.709 53.414 54.000 0.206 0.000 0.823 62 D CB -0.441 40.467 40.800 0.181 0.000 1.353 62 D HN -0.070 nan 8.370 nan 0.000 0.447 63 Y N 0.032 120.522 120.300 0.317 0.000 2.181 63 Y HA -0.128 4.408 4.550 -0.025 0.000 0.288 63 Y C 2.350 178.395 175.900 0.241 0.000 1.146 63 Y CA 2.444 60.734 58.100 0.316 0.000 1.164 63 Y CB -0.166 38.496 38.460 0.336 0.000 0.982 63 Y HN 0.482 nan 8.280 nan 0.000 0.515 64 Q N 0.383 120.299 119.800 0.192 0.000 2.124 64 Q HA -0.132 4.194 4.340 -0.024 0.000 0.202 64 Q C 2.307 178.291 176.000 -0.026 0.000 0.977 64 Q CA 1.923 57.738 55.803 0.019 0.000 0.850 64 Q CB -0.688 28.086 28.738 0.060 0.000 0.901 64 Q HN 0.513 nan 8.270 nan 0.000 0.429 65 A N -0.371 122.499 122.820 0.083 0.000 1.933 65 A HA -0.143 4.163 4.320 -0.024 0.000 0.218 65 A C 1.955 179.545 177.584 0.011 0.000 1.175 65 A CA 1.349 53.443 52.037 0.095 0.000 0.628 65 A CB -0.986 18.147 19.000 0.222 0.000 0.814 65 A HN 0.578 nan 8.150 nan 0.000 0.444 66 F N 0.919 120.722 119.950 -0.244 0.000 2.046 66 F HA -0.191 4.317 4.527 -0.031 0.000 0.297 66 F C 1.868 177.352 175.800 -0.527 0.000 1.123 66 F CA 1.930 59.520 58.000 -0.683 0.000 1.199 66 F CB -0.574 38.035 39.000 -0.652 0.000 0.972 66 F HN 0.146 nan 8.300 nan 0.000 0.474 67 L N 0.226 120.963 121.223 -0.809 0.000 2.043 67 L HA -0.272 4.053 4.340 -0.024 0.000 0.212 67 L C 2.259 178.814 176.870 -0.525 0.000 1.075 67 L CA 1.730 56.090 54.840 -0.801 0.000 0.752 67 L CB -0.992 40.741 42.059 -0.543 0.000 0.891 67 L HN 0.177 nan 8.230 nan 0.000 0.432 68 D N -0.851 119.356 120.400 -0.323 0.000 2.117 68 D HA -0.168 4.457 4.640 -0.024 0.000 0.198 68 D C 2.372 178.570 176.300 -0.170 0.000 0.982 68 D CA 1.573 55.458 54.000 -0.193 0.000 0.828 68 D CB -0.162 40.578 40.800 -0.100 0.000 0.967 68 D HN 0.184 nan 8.370 nan 0.000 0.464 69 S N 0.312 115.916 115.700 -0.160 0.000 2.370 69 S HA -0.159 4.297 4.470 -0.024 0.000 0.226 69 S C 1.432 175.965 174.600 -0.112 0.000 1.033 69 S CA 1.034 59.204 58.200 -0.051 0.000 1.011 69 S CB -0.017 63.265 63.200 0.136 0.000 0.852 69 S HN 0.060 nan 8.310 nan 0.000 0.457 70 E N 0.861 120.863 120.200 -0.331 0.000 2.479 70 E HA 0.152 4.488 4.350 -0.024 0.000 0.193 70 E C 0.042 176.478 176.600 -0.273 0.000 1.049 70 E CA 0.072 56.278 56.400 -0.323 0.000 0.870 70 E CB -0.119 29.159 29.700 -0.703 0.000 0.944 70 E HN 0.625 nan 8.360 nan 0.000 0.492 71 K N 0.555 120.807 120.400 -0.247 0.000 3.096 71 K HA -0.184 4.122 4.320 -0.024 0.000 0.266 71 K C -0.353 176.117 176.600 -0.216 0.000 1.043 71 K CA 0.285 56.464 56.287 -0.180 0.000 0.758 71 K CB -1.924 30.518 32.500 -0.096 0.000 1.260 71 K HN 0.140 nan 8.250 nan 0.000 0.481 72 L N 0.526 121.550 121.223 -0.331 0.000 2.322 72 L HA 0.285 4.610 4.340 -0.024 0.000 0.279 72 L C 0.548 177.272 176.870 -0.242 0.000 1.036 72 L CA -0.912 53.734 54.840 -0.323 0.000 0.807 72 L CB 0.978 42.734 42.059 -0.505 0.000 1.226 72 L HN 0.036 nan 8.230 nan 0.000 0.433 73 D N 0.946 121.245 120.400 -0.168 0.000 2.316 73 D HA 0.045 4.671 4.640 -0.024 0.000 0.245 73 D C 1.133 177.371 176.300 -0.103 0.000 1.171 73 D CA -0.127 53.802 54.000 -0.118 0.000 0.856 73 D CB 1.504 42.254 40.800 -0.084 0.000 1.090 73 D HN 0.579 nan 8.370 nan 0.000 0.476 74 S N 1.746 117.394 115.700 -0.087 0.000 2.440 74 S HA -0.230 4.225 4.470 -0.024 0.000 0.238 74 S C 1.802 176.399 174.600 -0.005 0.000 1.010 74 S CA 1.577 59.756 58.200 -0.034 0.000 0.972 74 S CB -0.699 62.499 63.200 -0.003 0.000 0.774 74 S HN 0.615 nan 8.310 nan 0.000 0.501 75 T N -1.666 112.874 114.554 -0.023 0.000 2.915 75 T HA 0.009 4.344 4.350 -0.024 0.000 0.269 75 T C 0.772 175.458 174.700 -0.022 0.000 1.071 75 T CA 0.955 63.045 62.100 -0.016 0.000 1.132 75 T CB -0.329 68.526 68.868 -0.021 0.000 0.878 75 T HN 0.590 nan 8.240 nan 0.000 0.479 76 Q N 0.825 120.602 119.800 -0.037 0.000 3.428 76 Q HA 0.272 4.597 4.340 -0.024 0.000 0.186 76 Q C -3.224 172.733 176.000 -0.072 0.000 0.793 76 Q CA -1.227 54.547 55.803 -0.049 0.000 0.903 76 Q CB 1.328 30.037 28.738 -0.050 0.000 1.510 76 Q HN 0.150 nan 8.270 nan 0.000 0.471 77 P HA 0.059 nan 4.420 nan 0.000 0.263 77 P C -0.897 176.330 177.300 -0.122 0.000 1.195 77 P CA 0.336 63.366 63.100 -0.118 0.000 0.762 77 P CB 0.811 32.449 31.700 -0.105 0.000 0.799 78 A N 4.493 127.248 122.820 -0.108 0.000 2.401 78 A HA 0.293 4.599 4.320 -0.024 0.000 0.259 78 A C 0.652 178.213 177.584 -0.039 0.000 1.103 78 A CA -0.305 51.686 52.037 -0.076 0.000 0.789 78 A CB -0.104 18.872 19.000 -0.039 0.000 1.035 78 A HN 0.561 nan 8.150 nan 0.000 0.491 79 R N -1.003 119.447 120.500 -0.084 0.000 3.525 79 R HA -0.188 4.137 4.340 -0.024 0.000 0.276 79 R C -0.757 175.559 176.300 0.027 0.000 1.116 79 R CA 0.958 57.052 56.100 -0.011 0.000 0.745 79 R CB -2.461 27.946 30.300 0.179 0.000 1.185 79 R HN 0.718 nan 8.270 nan 0.000 0.454 80 L N 0.446 121.541 121.223 -0.214 0.000 2.313 80 L HA 0.601 4.927 4.340 -0.024 0.000 0.283 80 L C -0.655 175.984 176.870 -0.384 0.000 1.013 80 L CA -0.645 54.148 54.840 -0.079 0.000 0.816 80 L CB 0.755 42.806 42.059 -0.012 0.000 1.236 80 L HN -0.035 nan 8.230 nan 0.000 0.419 81 F N 4.342 124.342 119.950 0.083 0.000 2.449 81 F HA 0.679 5.190 4.527 -0.027 0.000 0.342 81 F C 0.385 176.140 175.800 -0.076 0.000 1.127 81 F CA -0.524 57.496 58.000 0.033 0.000 0.975 81 F CB 1.911 40.986 39.000 0.126 0.000 1.146 81 F HN 0.500 nan 8.300 nan 0.000 0.444 82 A N 3.999 126.828 122.820 0.016 0.000 2.288 82 A HA 0.675 4.981 4.320 -0.024 0.000 0.320 82 A C -1.191 176.336 177.584 -0.095 0.000 1.217 82 A CA -0.688 51.279 52.037 -0.116 0.000 0.840 82 A CB 0.894 19.813 19.000 -0.134 0.000 1.179 82 A HN 0.735 nan 8.150 nan 0.000 0.504 83 L N 2.883 123.987 121.223 -0.199 0.000 2.313 83 L HA 0.648 4.973 4.340 -0.024 0.000 0.282 83 L C 0.259 177.117 176.870 -0.019 0.000 1.092 83 L CA 1.085 55.886 54.840 -0.065 0.000 0.831 83 L CB 0.918 42.970 42.059 -0.010 0.000 1.159 83 L HN 0.781 nan 8.230 nan 0.000 0.442 84 T N 1.328 115.888 114.554 0.010 0.000 3.012 84 T HA 0.252 4.587 4.350 -0.024 0.000 0.330 84 T C 0.903 175.615 174.700 0.020 0.000 1.321 84 T CA 0.092 62.194 62.100 0.003 0.000 1.067 84 T CB 1.052 69.901 68.868 -0.032 0.000 1.235 84 T HN 0.775 nan 8.240 nan 0.000 0.479 85 T N 1.276 115.842 114.554 0.019 0.000 3.007 85 T HA 0.036 4.371 4.350 -0.024 0.000 0.270 85 T C 1.263 175.972 174.700 0.015 0.000 1.107 85 T CA 0.807 62.920 62.100 0.023 0.000 1.118 85 T CB -0.278 68.602 68.868 0.020 0.000 0.889 85 T HN 0.680 nan 8.240 nan 0.000 0.506 86 K N 1.390 121.792 120.400 0.003 0.000 2.505 86 K HA 0.239 4.545 4.320 -0.024 0.000 0.192 86 K C 1.313 177.914 176.600 0.002 0.000 1.025 86 K CA -0.118 56.167 56.287 -0.003 0.000 1.086 86 K CB 0.016 32.505 32.500 -0.018 0.000 0.840 86 K HN 0.499 nan 8.250 nan 0.000 0.514 87 G N 0.148 108.956 108.800 0.014 0.000 2.616 87 G HA2 0.108 4.053 3.960 -0.024 0.000 0.268 87 G HA3 0.108 4.053 3.960 -0.024 0.000 0.268 87 G C 0.409 175.327 174.900 0.030 0.000 1.213 87 G CA -0.366 44.749 45.100 0.025 0.000 0.926 87 G HN -0.032 nan 8.290 nan 0.000 0.523 88 T N 0.703 115.278 114.554 0.035 0.000 3.391 88 T HA 0.257 4.592 4.350 -0.024 0.000 0.233 88 T C -1.800 172.923 174.700 0.038 0.000 0.960 88 T CA 0.206 62.323 62.100 0.030 0.000 1.342 88 T CB -0.091 68.789 68.868 0.021 0.000 1.124 88 T HN 0.476 nan 8.240 nan 0.000 0.396 89 P HA 0.433 nan 4.420 nan 0.000 0.271 89 P C -0.897 176.439 177.300 0.059 0.000 1.218 89 P CA -0.096 63.025 63.100 0.036 0.000 0.780 89 P CB 0.530 32.245 31.700 0.025 0.000 0.901 90 A N 2.583 125.432 122.820 0.048 0.000 2.466 90 A HA 0.010 4.315 4.320 -0.024 0.000 0.238 90 A C 1.823 179.447 177.584 0.067 0.000 1.074 90 A CA -0.055 52.034 52.037 0.086 0.000 0.774 90 A CB -0.466 18.559 19.000 0.041 0.000 1.015 90 A HN 0.838 nan 8.150 nan 0.000 0.498 91 H N 1.064 120.185 119.070 0.086 0.000 2.460 91 H HA -0.130 4.411 4.556 -0.025 0.000 0.297 91 H C 1.375 176.794 175.328 0.150 0.000 1.103 91 H CA 1.952 58.081 56.048 0.136 0.000 1.292 91 H CB -0.691 29.169 29.762 0.162 0.000 1.376 91 H HN 0.599 nan 8.280 nan 0.000 0.531 92 S N -0.403 114.924 115.700 -0.622 0.000 2.575 92 S HA 0.482 4.937 4.470 -0.024 0.000 0.215 92 S C 1.807 176.297 174.600 -0.184 0.000 0.966 92 S CA -0.040 57.932 58.200 -0.380 0.000 0.911 92 S CB 0.248 63.184 63.200 -0.441 0.000 0.780 92 S HN 0.608 nan 8.310 nan 0.000 0.514 93 A N 1.131 123.858 122.820 -0.155 0.000 2.348 93 A HA 0.590 4.895 4.320 -0.024 0.000 0.224 93 A C 0.806 178.304 177.584 -0.143 0.000 1.227 93 A CA 0.123 52.093 52.037 -0.112 0.000 0.885 93 A CB -0.177 18.784 19.000 -0.065 0.000 0.933 93 A HN 0.689 nan 8.150 nan 0.000 0.506 94 V N -3.257 116.504 119.914 -0.255 0.000 2.975 94 V HA 0.776 4.881 4.120 -0.024 0.000 0.318 94 V C 0.046 175.822 176.094 -0.531 0.000 1.077 94 V CA -0.623 61.445 62.300 -0.388 0.000 1.000 94 V CB 1.632 33.128 31.823 -0.545 0.000 1.066 94 V HN 0.091 nan 8.190 nan 0.000 0.452 95 S N 1.376 116.798 115.700 -0.463 0.000 2.498 95 S HA 0.636 5.092 4.470 -0.024 0.000 0.324 95 S C -0.940 173.421 174.600 -0.398 0.000 1.071 95 S CA -0.456 57.548 58.200 -0.326 0.000 1.113 95 S CB -0.241 62.875 63.200 -0.140 0.000 0.976 95 S HN 0.590 nan 8.310 nan 0.000 0.462 96 Y N 2.899 123.111 120.300 -0.146 0.000 2.300 96 Y HA 0.463 4.999 4.550 -0.023 0.000 0.328 96 Y C 1.057 176.940 175.900 -0.029 0.000 1.270 96 Y CA -0.312 57.710 58.100 -0.130 0.000 1.352 96 Y CB 0.764 39.138 38.460 -0.144 0.000 1.286 96 Y HN 0.534 nan 8.280 nan 0.000 0.536 97 Q N 0.657 120.567 119.800 0.183 0.000 2.423 97 Q HA 0.693 5.018 4.340 -0.024 0.000 0.278 97 Q C -0.957 175.110 176.000 0.113 0.000 1.097 97 Q CA -1.427 54.450 55.803 0.124 0.000 0.809 97 Q CB 2.379 31.184 28.738 0.112 0.000 1.391 97 Q HN 0.810 nan 8.270 nan 0.000 0.428 98 A N 1.464 124.330 122.820 0.076 0.000 2.561 98 A HA 0.034 4.339 4.320 -0.024 0.000 0.234 98 A C 0.088 177.692 177.584 0.033 0.000 1.055 98 A CA 1.025 53.093 52.037 0.052 0.000 0.756 98 A CB -0.549 18.477 19.000 0.045 0.000 0.986 98 A HN 1.042 nan 8.150 nan 0.000 0.505 99 N N -0.558 118.134 118.700 -0.014 0.000 2.965 99 N HA -0.144 4.581 4.740 -0.024 0.000 0.232 99 N C -0.768 174.627 175.510 -0.191 0.000 0.913 99 N CA 1.001 53.995 53.050 -0.093 0.000 0.981 99 N CB -1.279 37.188 38.487 -0.033 0.000 1.077 99 N HN 0.787 nan 8.380 nan 0.000 0.589 100 D N 0.026 120.404 120.400 -0.036 0.000 2.419 100 D HA 0.056 4.682 4.640 -0.024 0.000 0.236 100 D C -0.085 176.147 176.300 -0.113 0.000 1.165 100 D CA 0.693 54.748 54.000 0.092 0.000 0.882 100 D CB 0.280 41.277 40.800 0.327 0.000 1.201 100 D HN 0.137 nan 8.370 nan 0.000 0.443 101 Y N 0.438 120.873 120.300 0.225 0.000 2.328 101 Y HA 0.387 4.920 4.550 -0.028 0.000 0.337 101 Y C 0.065 176.090 175.900 0.209 0.000 1.008 101 Y CA -0.684 57.526 58.100 0.182 0.000 1.129 101 Y CB 0.919 39.474 38.460 0.158 0.000 1.185 101 Y HN 0.006 nan 8.280 nan 0.000 0.476 102 L N 5.648 127.022 121.223 0.253 0.000 2.316 102 L HA 0.434 4.759 4.340 -0.024 0.000 0.280 102 L C -1.078 175.723 176.870 -0.116 0.000 1.006 102 L CA -0.773 54.122 54.840 0.092 0.000 0.836 102 L CB 1.311 43.471 42.059 0.169 0.000 1.221 102 L HN 0.445 nan 8.230 nan 0.000 0.418 103 L N 4.114 125.130 121.223 -0.345 0.000 2.307 103 L HA 0.643 4.968 4.340 -0.024 0.000 0.284 103 L C -1.224 175.280 176.870 -0.611 0.000 1.023 103 L CA 0.218 54.871 54.840 -0.312 0.000 0.810 103 L CB 1.017 42.986 42.059 -0.151 0.000 1.231 103 L HN 0.214 nan 8.230 nan 0.000 0.423 104 F N 3.397 123.374 119.950 0.045 0.000 2.529 104 F HA 0.728 5.239 4.527 -0.027 0.000 0.320 104 F C 0.799 176.644 175.800 0.076 0.000 1.118 104 F CA -0.527 57.503 58.000 0.051 0.000 0.915 104 F CB 1.864 40.898 39.000 0.056 0.000 1.161 104 F HN 0.606 nan 8.300 nan 0.000 0.445 105 G N 1.643 110.572 108.800 0.216 0.000 2.537 105 G HA2 0.652 4.597 3.960 -0.024 0.000 0.297 105 G HA3 0.652 4.597 3.960 -0.024 0.000 0.297 105 G C -2.883 172.131 174.900 0.191 0.000 1.310 105 G CA -1.905 43.326 45.100 0.218 0.000 1.027 105 G HN 0.292 nan 8.290 nan 0.000 0.505 106 P HA 0.104 nan 4.420 nan 0.000 0.270 106 P C 0.696 178.050 177.300 0.089 0.000 1.223 106 P CA -0.168 62.997 63.100 0.108 0.000 0.785 106 P CB 1.019 32.768 31.700 0.082 0.000 0.923 107 E N 0.308 120.550 120.200 0.070 0.000 2.085 107 E HA -0.232 4.103 4.350 -0.024 0.000 0.194 107 E C 1.377 178.006 176.600 0.048 0.000 0.994 107 E CA 1.850 58.282 56.400 0.055 0.000 0.801 107 E CB -0.021 29.700 29.700 0.036 0.000 0.743 107 E HN 0.402 nan 8.360 nan 0.000 0.453 108 T N -0.954 113.627 114.554 0.044 0.000 2.988 108 T HA 0.096 4.431 4.350 -0.024 0.000 0.240 108 T C 1.840 176.562 174.700 0.037 0.000 1.014 108 T CA 0.309 62.431 62.100 0.036 0.000 1.155 108 T CB 0.048 68.933 68.868 0.029 0.000 0.872 108 T HN 0.046 nan 8.240 nan 0.000 0.440 109 R N 0.319 120.845 120.500 0.043 0.000 2.092 109 R HA 0.172 4.497 4.340 -0.024 0.000 0.231 109 R C 1.640 177.963 176.300 0.038 0.000 1.119 109 R CA 0.793 56.918 56.100 0.041 0.000 0.970 109 R CB -0.570 29.763 30.300 0.054 0.000 0.864 109 R HN 0.559 nan 8.270 nan 0.000 0.440 110 G N 0.634 109.466 108.800 0.053 0.000 2.562 110 G HA2 -0.305 3.641 3.960 -0.024 0.000 0.250 110 G HA3 -0.305 3.641 3.960 -0.024 0.000 0.250 110 G C -0.455 174.455 174.900 0.017 0.000 1.269 110 G CA -0.453 44.670 45.100 0.039 0.000 0.919 110 G HN 0.167 nan 8.290 nan 0.000 0.574 111 L N 2.366 123.543 121.223 -0.076 0.000 2.334 111 L HA 0.533 4.858 4.340 -0.024 0.000 0.275 111 L C -1.438 175.261 176.870 -0.284 0.000 1.036 111 L CA -1.874 52.827 54.840 -0.231 0.000 0.807 111 L CB 1.830 43.694 42.059 -0.326 0.000 1.231 111 L HN 0.543 nan 8.230 nan 0.000 0.438 112 P HA 0.122 nan 4.420 nan 0.000 0.274 112 P C 0.054 177.096 177.300 -0.429 0.000 1.237 112 P CA -0.431 62.424 63.100 -0.407 0.000 0.793 112 P CB 1.173 32.543 31.700 -0.549 0.000 0.977 113 A N 2.228 124.915 122.820 -0.222 0.000 1.940 113 A HA -0.235 4.071 4.320 -0.024 0.000 0.219 113 A C 2.069 179.569 177.584 -0.140 0.000 1.176 113 A CA 1.859 53.810 52.037 -0.144 0.000 0.631 113 A CB -1.893 17.080 19.000 -0.045 0.000 0.814 113 A HN 0.742 nan 8.150 nan 0.000 0.446 114 Y N -0.987 119.239 120.300 -0.124 0.000 2.315 114 Y HA -0.099 4.435 4.550 -0.026 0.000 0.288 114 Y C 1.718 177.515 175.900 -0.173 0.000 1.154 114 Y CA 1.198 59.229 58.100 -0.115 0.000 1.229 114 Y CB -0.636 37.778 38.460 -0.078 0.000 0.980 114 Y HN 0.258 nan 8.280 nan 0.000 0.540 115 I N 0.035 120.220 120.570 -0.642 0.000 2.296 115 I HA -0.165 3.990 4.170 -0.024 0.000 0.242 115 I C 2.286 178.207 176.117 -0.327 0.000 1.087 115 I CA 0.840 61.762 61.300 -0.630 0.000 1.393 115 I CB -0.249 37.075 38.000 -1.127 0.000 1.093 115 I HN 0.230 nan 8.210 nan 0.000 0.421 116 L N 0.344 121.384 121.223 -0.305 0.000 2.156 116 L HA -0.172 4.153 4.340 -0.024 0.000 0.208 116 L C 1.941 178.743 176.870 -0.113 0.000 1.095 116 L CA 0.988 55.715 54.840 -0.189 0.000 0.770 116 L CB -0.664 41.293 42.059 -0.169 0.000 0.914 116 L HN 0.228 nan 8.230 nan 0.000 0.439 117 D N 0.635 120.979 120.400 -0.093 0.000 2.218 117 D HA -0.143 4.483 4.640 -0.024 0.000 0.204 117 D C 2.107 178.385 176.300 -0.036 0.000 0.976 117 D CA 1.337 55.307 54.000 -0.049 0.000 0.853 117 D CB 0.064 40.849 40.800 -0.025 0.000 0.939 117 D HN 0.292 nan 8.370 nan 0.000 0.481 118 A N -0.185 122.614 122.820 -0.034 0.000 2.206 118 A HA 0.100 4.405 4.320 -0.024 0.000 0.211 118 A C 0.910 178.470 177.584 -0.039 0.000 1.158 118 A CA 0.193 52.219 52.037 -0.019 0.000 0.761 118 A CB -0.126 18.885 19.000 0.018 0.000 0.801 118 A HN 0.153 nan 8.150 nan 0.000 0.473 119 L N 1.443 122.630 121.223 -0.059 0.000 2.317 119 L HA 0.369 4.694 4.340 -0.024 0.000 0.281 119 L C -2.244 174.587 176.870 -0.065 0.000 1.024 119 L CA -2.388 52.406 54.840 -0.077 0.000 0.810 119 L CB 1.710 43.712 42.059 -0.095 0.000 1.240 119 L HN 0.043 nan 8.230 nan 0.000 0.427 120 P HA 0.066 nan 4.420 nan 0.000 0.272 120 P C 0.290 177.567 177.300 -0.038 0.000 1.230 120 P CA -0.332 62.740 63.100 -0.048 0.000 0.788 120 P CB 1.086 32.757 31.700 -0.048 0.000 0.949 121 A N 1.717 124.524 122.820 -0.021 0.000 1.948 121 A HA -0.227 4.078 4.320 -0.024 0.000 0.220 121 A C 1.981 179.571 177.584 0.010 0.000 1.177 121 A CA 1.591 53.624 52.037 -0.007 0.000 0.636 121 A CB -1.148 17.850 19.000 -0.003 0.000 0.815 121 A HN 0.529 nan 8.150 nan 0.000 0.449 122 Q N -0.671 119.136 119.800 0.012 0.000 2.482 122 Q HA -0.020 4.305 4.340 -0.024 0.000 0.209 122 Q C 1.094 177.154 176.000 0.100 0.000 0.961 122 Q CA 0.738 56.570 55.803 0.048 0.000 0.945 122 Q CB 0.070 28.831 28.738 0.039 0.000 1.012 122 Q HN 0.826 nan 8.270 nan 0.000 0.515 123 Q N -0.289 119.519 119.800 0.014 0.000 2.219 123 Q HA 0.143 4.468 4.340 -0.024 0.000 0.209 123 Q C -0.331 175.693 176.000 0.040 0.000 0.854 123 Q CA 0.102 55.865 55.803 -0.068 0.000 0.960 123 Q CB 0.749 29.287 28.738 -0.333 0.000 1.116 123 Q HN 0.013 nan 8.270 nan 0.000 0.500 124 K N 1.939 122.377 120.400 0.062 0.000 2.449 124 K HA 0.355 4.660 4.320 -0.024 0.000 0.257 124 K C -0.577 176.076 176.600 0.087 0.000 0.989 124 K CA -0.312 56.004 56.287 0.048 0.000 0.916 124 K CB 1.215 33.714 32.500 -0.002 0.000 1.136 124 K HN 0.128 nan 8.250 nan 0.000 0.439 125 I N -0.723 119.918 120.570 0.119 0.000 2.577 125 I HA 0.559 4.714 4.170 -0.024 0.000 0.305 125 I C -0.343 175.843 176.117 0.114 0.000 0.986 125 I CA -0.964 60.420 61.300 0.141 0.000 1.189 125 I CB 1.524 39.647 38.000 0.206 0.000 1.355 125 I HN 0.450 nan 8.210 nan 0.000 0.476 126 R N 4.752 125.330 120.500 0.130 0.000 2.750 126 R HA 0.661 4.987 4.340 -0.024 0.000 0.281 126 R C -1.524 174.875 176.300 0.165 0.000 0.972 126 R CA -0.817 55.352 56.100 0.114 0.000 0.912 126 R CB 1.986 32.336 30.300 0.085 0.000 1.187 126 R HN 0.798 nan 8.270 nan 0.000 0.464 127 I N 5.030 125.664 120.570 0.107 0.000 2.325 127 I HA 0.277 4.433 4.170 -0.024 0.000 0.291 127 I C -1.846 174.331 176.117 0.101 0.000 1.019 127 I CA -2.249 59.097 61.300 0.078 0.000 1.302 127 I CB 1.614 39.582 38.000 -0.054 0.000 1.401 127 I HN 0.475 nan 8.210 nan 0.000 0.485 128 P HA 0.230 nan 4.420 nan 0.000 0.267 128 P C -0.780 176.560 177.300 0.068 0.000 1.200 128 P CA 0.106 63.267 63.100 0.101 0.000 0.772 128 P CB 0.574 32.341 31.700 0.112 0.000 0.855 129 M N 0.540 120.170 119.600 0.050 0.000 2.569 129 M HA 0.230 4.695 4.480 -0.024 0.000 0.279 129 M C -0.212 176.107 176.300 0.031 0.000 1.253 129 M CA -0.841 54.481 55.300 0.037 0.000 0.867 129 M CB 2.284 34.903 32.600 0.030 0.000 1.727 129 M HN 0.263 nan 8.290 nan 0.000 0.467 130 Q N 0.752 120.567 119.800 0.025 0.000 2.492 130 Q HA 0.452 4.778 4.340 -0.024 0.000 0.238 130 Q C 0.022 176.033 176.000 0.019 0.000 1.045 130 Q CA -0.260 55.555 55.803 0.021 0.000 0.934 130 Q CB 0.806 29.554 28.738 0.017 0.000 1.276 130 Q HN 0.758 nan 8.270 nan 0.000 0.521 131 A N 2.011 124.841 122.820 0.016 0.000 2.561 131 A HA -0.056 4.249 4.320 -0.024 0.000 0.234 131 A C 0.722 178.314 177.584 0.013 0.000 1.055 131 A CA 0.792 52.838 52.037 0.014 0.000 0.756 131 A CB -0.005 19.002 19.000 0.012 0.000 0.986 131 A HN 0.978 nan 8.150 nan 0.000 0.505 132 D N 0.731 121.138 120.400 0.012 0.000 2.981 132 D HA -0.165 4.460 4.640 -0.024 0.000 0.223 132 D C 0.256 176.563 176.300 0.011 0.000 1.151 132 D CA 1.026 55.033 54.000 0.011 0.000 0.827 132 D CB -1.533 39.273 40.800 0.009 0.000 1.101 132 D HN 1.043 nan 8.370 nan 0.000 0.426 133 S N -0.463 115.245 115.700 0.013 0.000 2.614 133 S HA 0.659 5.114 4.470 -0.024 0.000 0.265 133 S C 0.533 175.141 174.600 0.013 0.000 1.303 133 S CA -0.470 57.738 58.200 0.013 0.000 1.000 133 S CB 1.975 65.185 63.200 0.017 0.000 0.935 133 S HN 0.386 nan 8.310 nan 0.000 0.551 134 R N 0.156 120.663 120.500 0.012 0.000 2.923 134 R HA 0.545 4.870 4.340 -0.024 0.000 0.252 134 R C -0.256 176.051 176.300 0.013 0.000 1.130 134 R CA -0.765 55.342 56.100 0.011 0.000 1.043 134 R CB 1.225 31.530 30.300 0.009 0.000 1.205 134 R HN 0.875 nan 8.270 nan 0.000 0.495 135 S N 1.032 116.740 115.700 0.013 0.000 2.546 135 S HA 0.040 4.496 4.470 -0.024 0.000 0.290 135 S C 0.305 174.912 174.600 0.012 0.000 1.290 135 S CA -0.487 57.723 58.200 0.016 0.000 1.069 135 S CB 0.361 63.571 63.200 0.017 0.000 0.846 135 S HN 0.574 nan 8.310 nan 0.000 0.495 136 M N 3.747 123.355 119.600 0.013 0.000 2.242 136 M HA 0.139 4.604 4.480 -0.024 0.000 0.344 136 M C 0.505 176.807 176.300 0.003 0.000 1.140 136 M CA -0.209 55.094 55.300 0.006 0.000 1.160 136 M CB 0.483 33.087 32.600 0.006 0.000 1.491 136 M HN 0.855 nan 8.290 nan 0.000 0.459 137 N N 3.389 122.085 118.700 -0.006 0.000 2.412 137 N HA -0.074 4.651 4.740 -0.024 0.000 0.254 137 N C 0.463 175.962 175.510 -0.018 0.000 1.232 137 N CA -0.114 52.929 53.050 -0.012 0.000 0.880 137 N CB 0.772 39.247 38.487 -0.020 0.000 1.076 137 N HN 0.863 nan 8.380 nan 0.000 0.458 138 L N 4.599 125.812 121.223 -0.017 0.000 2.056 138 L HA -0.165 4.160 4.340 -0.024 0.000 0.207 138 L C 2.611 179.429 176.870 -0.086 0.000 1.078 138 L CA 2.105 56.928 54.840 -0.029 0.000 0.749 138 L CB -1.089 40.966 42.059 -0.007 0.000 0.901 138 L HN 0.821 nan 8.230 nan 0.000 0.433 139 S N -1.040 114.613 115.700 -0.077 0.000 2.382 139 S HA -0.222 4.233 4.470 -0.024 0.000 0.228 139 S C 1.766 176.312 174.600 -0.090 0.000 1.027 139 S CA 1.555 59.696 58.200 -0.099 0.000 0.991 139 S CB -1.266 61.893 63.200 -0.069 0.000 0.823 139 S HN 0.674 nan 8.310 nan 0.000 0.469 140 N N 2.329 120.993 118.700 -0.061 0.000 2.084 140 N HA -0.031 4.695 4.740 -0.024 0.000 0.190 140 N C 2.129 177.607 175.510 -0.053 0.000 1.030 140 N CA 1.067 54.089 53.050 -0.046 0.000 0.849 140 N CB -0.478 37.989 38.487 -0.033 0.000 1.012 140 N HN 0.588 nan 8.380 nan 0.000 0.423 141 A N 1.031 123.815 122.820 -0.059 0.000 1.883 141 A HA -0.120 4.185 4.320 -0.024 0.000 0.217 141 A C 2.447 179.975 177.584 -0.094 0.000 1.186 141 A CA 1.302 53.310 52.037 -0.049 0.000 0.624 141 A CB -0.883 18.122 19.000 0.008 0.000 0.822 141 A HN 0.109 nan 8.150 nan 0.000 0.444 142 V N 0.048 119.793 119.914 -0.281 0.000 2.343 142 V HA -0.237 3.869 4.120 -0.024 0.000 0.247 142 V C 2.795 178.778 176.094 -0.184 0.000 1.051 142 V CA 2.319 64.285 62.300 -0.556 0.000 1.036 142 V CB -0.871 30.474 31.823 -0.795 0.000 0.654 142 V HN 0.578 nan 8.190 nan 0.000 0.451 143 S N -0.110 115.546 115.700 -0.075 0.000 2.359 143 S HA -0.189 4.266 4.470 -0.024 0.000 0.224 143 S C 2.036 176.738 174.600 0.170 0.000 1.035 143 S CA 1.581 59.834 58.200 0.087 0.000 1.018 143 S CB -0.338 62.905 63.200 0.071 0.000 0.876 143 S HN 0.385 nan 8.310 nan 0.000 0.448 144 V N 1.503 121.457 119.914 0.066 0.000 2.287 144 V HA -0.163 3.942 4.120 -0.024 0.000 0.248 144 V C 2.324 178.489 176.094 0.119 0.000 1.053 144 V CA 1.608 63.947 62.300 0.066 0.000 1.027 144 V CB -0.727 31.053 31.823 -0.071 0.000 0.646 144 V HN 0.349 nan 8.190 nan 0.000 0.447 145 V N -0.629 119.338 119.914 0.089 0.000 2.307 145 V HA -0.192 3.913 4.120 -0.024 0.000 0.245 145 V C 2.402 178.554 176.094 0.097 0.000 1.045 145 V CA 1.727 64.128 62.300 0.168 0.000 1.024 145 V CB -0.365 31.645 31.823 0.312 0.000 0.651 145 V HN 0.386 nan 8.190 nan 0.000 0.449 146 V N -0.993 118.977 119.914 0.092 0.000 2.287 146 V HA -0.320 3.785 4.120 -0.024 0.000 0.248 146 V C 2.216 178.322 176.094 0.020 0.000 1.053 146 V CA 2.325 64.622 62.300 -0.005 0.000 1.027 146 V CB -0.774 31.012 31.823 -0.062 0.000 0.646 146 V HN 0.538 nan 8.190 nan 0.000 0.447 147 Y N 0.197 120.589 120.300 0.152 0.000 2.293 147 Y HA -0.184 4.352 4.550 -0.023 0.000 0.291 147 Y C 2.545 178.569 175.900 0.207 0.000 1.137 147 Y CA 1.761 60.026 58.100 0.275 0.000 1.202 147 Y CB -0.177 38.438 38.460 0.259 0.000 0.990 147 Y HN 0.319 nan 8.280 nan 0.000 0.537 148 E N 0.389 120.743 120.200 0.257 0.000 2.047 148 E HA -0.172 4.163 4.350 -0.024 0.000 0.191 148 E C 2.230 178.837 176.600 0.013 0.000 0.987 148 E CA 1.455 57.953 56.400 0.164 0.000 0.799 148 E CB -0.423 29.433 29.700 0.260 0.000 0.752 148 E HN 0.295 nan 8.360 nan 0.000 0.449 149 A N -0.077 122.624 122.820 -0.198 0.000 1.873 149 A HA -0.142 4.164 4.320 -0.024 0.000 0.215 149 A C 2.136 179.675 177.584 -0.076 0.000 1.186 149 A CA 1.474 53.265 52.037 -0.409 0.000 0.616 149 A CB -1.324 17.154 19.000 -0.869 0.000 0.823 149 A HN 0.586 nan 8.150 nan 0.000 0.442 150 W N 0.981 122.137 121.300 -0.240 0.000 2.363 150 W HA -0.115 4.536 4.660 -0.014 0.000 0.296 150 W C 2.407 178.666 176.519 -0.434 0.000 1.212 150 W CA 1.403 58.608 57.345 -0.233 0.000 1.260 150 W CB -0.394 28.944 29.460 -0.203 0.000 1.131 150 W HN 0.387 nan 8.180 nan 0.000 0.530 151 R N 0.258 120.488 120.500 -0.451 0.000 2.083 151 R HA -0.233 4.092 4.340 -0.024 0.000 0.237 151 R C 2.196 178.182 176.300 -0.523 0.000 1.137 151 R CA 2.210 57.752 56.100 -0.931 0.000 0.951 151 R CB -0.712 29.401 30.300 -0.312 0.000 0.851 151 R HN 0.268 nan 8.270 nan 0.000 0.434 152 Q N 0.197 119.869 119.800 -0.212 0.000 2.135 152 Q HA -0.151 4.174 4.340 -0.024 0.000 0.204 152 Q C 2.128 178.064 176.000 -0.106 0.000 0.981 152 Q CA 1.490 57.235 55.803 -0.097 0.000 0.856 152 Q CB -0.071 28.694 28.738 0.044 0.000 0.902 152 Q HN 0.444 nan 8.270 nan 0.000 0.425 153 L N -0.902 120.257 121.223 -0.107 0.000 2.465 153 L HA 0.025 4.350 4.340 -0.024 0.000 0.224 153 L C 1.149 177.942 176.870 -0.129 0.000 1.145 153 L CA 0.605 55.409 54.840 -0.059 0.000 0.834 153 L CB -0.249 41.841 42.059 0.052 0.000 0.944 153 L HN 0.439 nan 8.230 nan 0.000 0.451 154 G N -1.478 107.145 108.800 -0.296 0.000 2.130 154 G HA2 -0.319 3.626 3.960 -0.024 0.000 0.216 154 G HA3 -0.319 3.626 3.960 -0.024 0.000 0.216 154 G C 0.045 174.763 174.900 -0.304 0.000 0.999 154 G CA -0.286 44.650 45.100 -0.274 0.000 0.686 154 G HN 0.263 nan 8.290 nan 0.000 0.515 155 Y N -2.034 117.945 120.300 -0.536 0.000 3.108 155 Y HA -0.176 4.358 4.550 -0.026 0.000 0.208 155 Y C -1.102 174.531 175.900 -0.445 0.000 1.245 155 Y CA 0.513 57.916 58.100 -1.162 0.000 1.171 155 Y CB -2.042 35.793 38.460 -1.042 0.000 1.331 155 Y HN 0.486 nan 8.280 nan 0.000 0.534 156 P HA 0.230 nan 4.420 nan 0.000 0.268 156 P C 1.233 178.775 177.300 0.405 0.000 1.204 156 P CA 1.616 64.844 63.100 0.212 0.000 0.768 156 P CB 1.389 33.205 31.700 0.194 0.000 0.842 157 G N 1.623 110.577 108.800 0.258 0.000 2.217 157 G HA2 -0.193 3.753 3.960 -0.024 0.000 0.246 157 G HA3 -0.193 3.753 3.960 -0.024 0.000 0.246 157 G C 0.398 175.474 174.900 0.294 0.000 0.990 157 G CA 0.103 45.358 45.100 0.258 0.000 0.627 157 G HN 0.886 nan 8.290 nan 0.000 0.522 158 A N 0.448 123.454 122.820 0.310 0.000 2.425 158 A HA 0.698 5.003 4.320 -0.024 0.000 0.249 158 A C 0.824 178.469 177.584 0.102 0.000 1.084 158 A CA 0.419 52.587 52.037 0.218 0.000 0.781 158 A CB 0.621 19.578 19.000 -0.072 0.000 1.019 158 A HN 1.592 nan 8.150 nan 0.000 0.490 159 L N 0.000 121.277 121.223 0.090 0.000 2.949 159 L HA 0.000 4.325 4.340 -0.024 0.000 0.249 159 L CA 0.000 54.869 54.840 0.049 0.000 0.813 159 L CB 0.000 42.088 42.059 0.048 0.000 0.961 159 L HN 0.000 nan 8.230 nan 0.000 0.502