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 2h57_1_B DATA FIRST_RESID 16 DATA SEQUENCE KEVHVLCLGL DNSGKTTIIN KLKPSNAQSQ NILPTIGFSI EKFKSSSLSF DATA SEQUENCE TVFDMSGQGR YRNLWEHYYK EGQAIIFVID SSDRLRMVVA KEELDTLLNH DATA SEQUENCE PDIKHRRIPI LFFANKMDLR DAVTSVKVSQ LLCLENIKDK PWHICASDAI DATA SEQUENCE KGEGLQEGVD WLQDQIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.488 176.600 -0.187 0.000 0.988 16 K CA 0.000 56.210 56.287 -0.128 0.000 0.838 16 K CB 0.000 32.429 32.500 -0.119 0.000 1.064 17 E N 1.652 121.771 120.200 -0.136 0.000 2.227 17 E HA 0.576 4.935 4.350 0.015 0.000 0.282 17 E C -1.288 175.249 176.600 -0.106 0.000 1.015 17 E CA -0.577 55.742 56.400 -0.135 0.000 0.823 17 E CB 1.728 31.409 29.700 -0.033 0.000 1.081 17 E HN 0.422 nan 8.360 nan 0.000 0.396 18 V N 5.482 125.287 119.914 -0.182 0.000 2.638 18 V HA 0.294 4.424 4.120 0.015 0.000 0.306 18 V C -1.633 174.507 176.094 0.076 0.000 1.052 18 V CA -0.659 61.607 62.300 -0.056 0.000 0.885 18 V CB 1.666 33.353 31.823 -0.226 0.000 0.999 18 V HN 0.750 nan 8.190 nan 0.000 0.424 19 H N 4.143 123.258 119.070 0.074 0.000 2.604 19 H HA 0.684 5.249 4.556 0.015 0.000 0.306 19 H C -0.244 175.226 175.328 0.236 0.000 1.075 19 H CA 0.011 56.172 56.048 0.189 0.000 1.357 19 H CB 1.630 31.562 29.762 0.282 0.000 1.426 19 H HN 0.511 nan 8.280 nan 0.000 0.470 20 V N 5.447 125.560 119.914 0.331 0.000 2.735 20 V HA 0.405 4.534 4.120 0.015 0.000 0.310 20 V C -0.998 175.268 176.094 0.287 0.000 1.061 20 V CA -0.898 61.570 62.300 0.280 0.000 0.913 20 V CB 1.708 33.689 31.823 0.263 0.000 1.005 20 V HN 0.612 nan 8.190 nan 0.000 0.428 21 L N 5.716 127.051 121.223 0.186 0.000 2.282 21 L HA 0.532 4.882 4.340 0.015 0.000 0.288 21 L C -0.275 176.597 176.870 0.002 0.000 1.033 21 L CA -0.264 54.641 54.840 0.109 0.000 0.807 21 L CB 1.412 43.498 42.059 0.045 0.000 1.209 21 L HN 0.621 nan 8.230 nan 0.000 0.423 22 C N 6.151 125.429 119.300 -0.037 0.000 2.239 22 C HA 0.692 5.161 4.460 0.015 0.000 0.325 22 C C 0.010 174.815 174.990 -0.308 0.000 1.231 22 C CA -0.497 58.453 59.018 -0.112 0.000 1.652 22 C CB -0.955 26.762 27.740 -0.039 0.000 2.284 22 C HN 0.715 nan 8.230 nan 0.000 0.499 23 L N 5.600 126.530 121.223 -0.488 0.000 2.283 23 L HA 0.989 5.338 4.340 0.015 0.000 0.259 23 L C 0.463 176.730 176.870 -1.004 0.000 1.027 23 L CA -0.341 53.925 54.840 -0.956 0.000 0.828 23 L CB 1.973 43.352 42.059 -1.133 0.000 1.380 23 L HN 0.869 nan 8.230 nan 0.000 0.425 24 G N 0.169 108.391 108.800 -0.963 0.000 2.347 24 G HA2 0.150 4.119 3.960 0.015 0.000 0.321 24 G HA3 0.150 4.119 3.960 0.015 0.000 0.321 24 G C -1.450 173.467 174.900 0.029 0.000 1.412 24 G CA -1.118 43.591 45.100 -0.651 0.000 0.990 24 G HN 0.438 nan 8.290 nan 0.000 0.637 25 L N 0.933 122.215 121.223 0.100 0.000 2.476 25 L HA 0.296 4.645 4.340 0.015 0.000 0.255 25 L C 0.969 177.912 176.870 0.122 0.000 1.218 25 L CA -0.742 54.197 54.840 0.167 0.000 0.819 25 L CB 0.264 42.405 42.059 0.137 0.000 1.119 25 L HN 0.799 nan 8.230 nan 0.000 0.485 26 D N 0.429 120.901 120.400 0.120 0.000 2.399 26 D HA -0.078 4.572 4.640 0.015 0.000 0.241 26 D C 0.387 176.726 176.300 0.067 0.000 1.133 26 D CA -0.185 53.874 54.000 0.099 0.000 0.890 26 D CB 0.669 41.525 40.800 0.093 0.000 1.201 26 D HN 0.665 nan 8.370 nan 0.000 0.432 27 N N -0.234 118.497 118.700 0.053 0.000 2.909 27 N HA -0.271 4.479 4.740 0.015 0.000 0.242 27 N C 0.879 176.405 175.510 0.028 0.000 0.975 27 N CA 1.476 54.547 53.050 0.035 0.000 0.921 27 N CB -1.464 37.043 38.487 0.034 0.000 1.112 27 N HN 0.476 nan 8.380 nan 0.000 0.581 28 S N -1.993 113.725 115.700 0.030 0.000 2.436 28 S HA 0.338 4.817 4.470 0.015 0.000 0.228 28 S C 1.597 176.202 174.600 0.008 0.000 1.014 28 S CA 1.353 59.569 58.200 0.027 0.000 0.950 28 S CB 0.311 63.528 63.200 0.030 0.000 0.784 28 S HN 1.394 nan 8.310 nan 0.000 0.504 29 G N 0.990 109.784 108.800 -0.009 0.000 2.164 29 G HA2 -0.173 3.796 3.960 0.015 0.000 0.154 29 G HA3 -0.173 3.796 3.960 0.015 0.000 0.154 29 G C 0.626 175.491 174.900 -0.057 0.000 1.014 29 G CA 0.133 45.212 45.100 -0.035 0.000 0.683 29 G HN 0.425 nan 8.290 nan 0.000 0.500 30 K N -0.099 120.275 120.400 -0.044 0.000 2.034 30 K HA -0.133 4.196 4.320 0.015 0.000 0.214 30 K C 2.517 179.081 176.600 -0.059 0.000 1.051 30 K CA 2.174 58.429 56.287 -0.053 0.000 0.931 30 K CB -0.333 32.135 32.500 -0.054 0.000 0.715 30 K HN 0.332 nan 8.250 nan 0.000 0.446 31 T N 0.506 115.034 114.554 -0.043 0.000 2.857 31 T HA -0.086 4.274 4.350 0.015 0.000 0.266 31 T C 1.916 176.577 174.700 -0.064 0.000 1.048 31 T CA 1.592 63.667 62.100 -0.042 0.000 1.139 31 T CB -0.299 68.554 68.868 -0.025 0.000 0.874 31 T HN 0.287 nan 8.240 nan 0.000 0.455 32 T N 2.304 116.816 114.554 -0.070 0.000 2.746 32 T HA 0.006 4.365 4.350 0.015 0.000 0.267 32 T C 1.960 176.577 174.700 -0.137 0.000 1.039 32 T CA 0.927 62.973 62.100 -0.090 0.000 1.142 32 T CB -0.397 68.422 68.868 -0.081 0.000 0.866 32 T HN 0.318 nan 8.240 nan 0.000 0.444 33 I N 0.775 121.242 120.570 -0.172 0.000 2.142 33 I HA -0.151 4.028 4.170 0.015 0.000 0.240 33 I C 2.224 178.180 176.117 -0.267 0.000 1.078 33 I CA 1.008 62.150 61.300 -0.263 0.000 1.343 33 I CB -0.338 37.465 38.000 -0.328 0.000 1.046 33 I HN 0.176 nan 8.210 nan 0.000 0.405 34 I N 0.702 121.153 120.570 -0.198 0.000 2.226 34 I HA -0.290 3.889 4.170 0.015 0.000 0.245 34 I C 2.257 178.264 176.117 -0.184 0.000 1.100 34 I CA 1.637 62.815 61.300 -0.204 0.000 1.374 34 I CB -1.774 36.191 38.000 -0.058 0.000 1.057 34 I HN 0.335 nan 8.210 nan 0.000 0.413 35 N N 1.386 120.011 118.700 -0.125 0.000 2.069 35 N HA -0.250 4.499 4.740 0.015 0.000 0.191 35 N C 1.784 177.222 175.510 -0.120 0.000 1.031 35 N CA 1.506 54.499 53.050 -0.095 0.000 0.852 35 N CB -0.083 38.359 38.487 -0.074 0.000 1.018 35 N HN 0.027 nan 8.380 nan 0.000 0.423 36 K N 0.324 120.632 120.400 -0.154 0.000 2.280 36 K HA 0.076 4.405 4.320 0.015 0.000 0.202 36 K C 1.442 177.934 176.600 -0.180 0.000 1.047 36 K CA 0.793 56.990 56.287 -0.150 0.000 0.942 36 K CB -0.210 32.193 32.500 -0.161 0.000 0.739 36 K HN 0.286 nan 8.250 nan 0.000 0.457 37 L N 0.215 121.268 121.223 -0.283 0.000 2.478 37 L HA -0.000 4.349 4.340 0.015 0.000 0.223 37 L C 0.523 177.289 176.870 -0.174 0.000 1.140 37 L CA 0.348 54.965 54.840 -0.372 0.000 0.842 37 L CB -0.147 41.349 42.059 -0.939 0.000 0.953 37 L HN 0.025 nan 8.230 nan 0.000 0.452 38 K N 0.405 120.755 120.400 -0.082 0.000 2.126 38 K HA 0.256 4.585 4.320 0.015 0.000 0.257 38 K C -2.213 174.395 176.600 0.013 0.000 1.007 38 K CA -1.944 54.358 56.287 0.025 0.000 0.928 38 K CB 0.100 32.613 32.500 0.022 0.000 1.013 38 K HN -0.240 nan 8.250 nan 0.000 0.473 39 P HA -0.022 nan 4.420 nan 0.000 0.266 39 P C 0.018 177.320 177.300 0.004 0.000 1.195 39 P CA 0.335 63.448 63.100 0.021 0.000 0.768 39 P CB 0.606 32.323 31.700 0.027 0.000 0.838 40 S N 2.209 117.908 115.700 -0.002 0.000 2.407 40 S HA -0.237 4.242 4.470 0.015 0.000 0.235 40 S C 1.431 176.027 174.600 -0.007 0.000 1.036 40 S CA 2.093 60.288 58.200 -0.009 0.000 1.013 40 S CB -0.993 62.202 63.200 -0.008 0.000 0.820 40 S HN 0.739 nan 8.310 nan 0.000 0.476 41 N N 1.107 119.806 118.700 -0.002 0.000 2.446 41 N HA 0.184 4.933 4.740 0.015 0.000 0.179 41 N C 1.193 176.702 175.510 -0.002 0.000 1.054 41 N CA 0.769 53.818 53.050 -0.002 0.000 0.905 41 N CB -0.150 38.338 38.487 0.000 0.000 0.973 41 N HN 0.319 nan 8.380 nan 0.000 0.448 42 A N -0.369 122.451 122.820 0.001 0.000 2.238 42 A HA 0.114 4.443 4.320 0.015 0.000 0.210 42 A C 0.632 178.213 177.584 -0.005 0.000 1.179 42 A CA -0.253 51.786 52.037 0.002 0.000 0.827 42 A CB -0.105 18.903 19.000 0.013 0.000 0.856 42 A HN 0.335 nan 8.150 nan 0.000 0.488 43 Q N 0.892 120.685 119.800 -0.011 0.000 2.296 43 Q HA 0.271 4.620 4.340 0.015 0.000 0.262 43 Q C 0.008 175.995 176.000 -0.021 0.000 0.981 43 Q CA -0.255 55.535 55.803 -0.020 0.000 0.905 43 Q CB 0.864 29.585 28.738 -0.028 0.000 1.186 43 Q HN 0.322 nan 8.270 nan 0.000 0.399 44 S N 1.844 117.530 115.700 -0.024 0.000 2.549 44 S HA -0.024 4.456 4.470 0.015 0.000 0.286 44 S C 0.695 175.280 174.600 -0.025 0.000 1.314 44 S CA -0.241 57.945 58.200 -0.024 0.000 1.062 44 S CB 0.531 63.715 63.200 -0.026 0.000 0.865 44 S HN 0.536 nan 8.310 nan 0.000 0.498 45 Q N 2.342 122.129 119.800 -0.021 0.000 2.391 45 Q HA 0.147 4.496 4.340 0.015 0.000 0.211 45 Q C 0.661 176.650 176.000 -0.019 0.000 0.908 45 Q CA 0.675 56.466 55.803 -0.020 0.000 0.920 45 Q CB -0.494 28.234 28.738 -0.017 0.000 1.056 45 Q HN 0.831 nan 8.270 nan 0.000 0.523 46 N N 0.872 119.561 118.700 -0.018 0.000 2.696 46 N HA 0.493 5.242 4.740 0.015 0.000 0.246 46 N C -0.726 174.774 175.510 -0.018 0.000 1.057 46 N CA -0.226 52.814 53.050 -0.016 0.000 0.867 46 N CB 0.281 38.760 38.487 -0.014 0.000 1.141 46 N HN -0.011 nan 8.380 nan 0.000 0.517 47 I N 1.619 122.178 120.570 -0.019 0.000 2.395 47 I HA 0.460 4.640 4.170 0.015 0.000 0.289 47 I C -0.071 176.038 176.117 -0.013 0.000 1.023 47 I CA -0.326 60.962 61.300 -0.020 0.000 1.350 47 I CB 1.317 39.302 38.000 -0.025 0.000 1.409 47 I HN 0.433 nan 8.210 nan 0.000 0.507 48 L N 6.810 128.027 121.223 -0.010 0.000 2.309 48 L HA 0.563 4.913 4.340 0.015 0.000 0.261 48 L C -2.269 174.603 176.870 0.005 0.000 1.021 48 L CA -2.039 52.800 54.840 -0.002 0.000 0.823 48 L CB 1.515 43.573 42.059 -0.003 0.000 1.366 48 L HN 0.331 nan 8.230 nan 0.000 0.423 49 P HA 0.027 nan 4.420 nan 0.000 0.262 49 P C -0.727 176.592 177.300 0.032 0.000 1.182 49 P CA 0.119 63.241 63.100 0.037 0.000 0.761 49 P CB 0.241 31.974 31.700 0.054 0.000 0.795 50 T N 3.904 118.478 114.554 0.033 0.000 2.901 50 T HA 0.251 4.610 4.350 0.015 0.000 0.301 50 T C 0.676 175.351 174.700 -0.041 0.000 1.012 50 T CA -0.017 62.081 62.100 -0.004 0.000 1.135 50 T CB 0.071 68.946 68.868 0.012 0.000 0.936 50 T HN 0.211 nan 8.240 nan 0.000 0.539 51 I N 3.531 124.018 120.570 -0.138 0.000 2.291 51 I HA 0.389 4.568 4.170 0.015 0.000 0.290 51 I C 1.401 177.177 176.117 -0.568 0.000 1.050 51 I CA 0.046 61.161 61.300 -0.307 0.000 1.245 51 I CB 0.173 38.074 38.000 -0.165 0.000 1.405 51 I HN 0.960 nan 8.210 nan 0.000 0.478 52 G N 7.046 115.157 108.800 -1.148 0.000 3.879 52 G HA2 -0.329 3.640 3.960 0.015 0.000 0.318 52 G HA3 -0.329 3.640 3.960 0.015 0.000 0.318 52 G C -0.091 174.766 174.900 -0.072 0.000 1.344 52 G CA 0.784 45.449 45.100 -0.726 0.000 1.024 52 G HN 0.760 nan 8.290 nan 0.000 0.681 53 F N -0.992 118.867 119.950 -0.151 0.000 2.713 53 F HA 0.834 5.371 4.527 0.017 0.000 0.311 53 F C -0.525 175.230 175.800 -0.076 0.000 1.141 53 F CA -0.474 57.488 58.000 -0.063 0.000 0.939 53 F CB 1.241 40.240 39.000 -0.002 0.000 1.325 53 F HN 0.595 nan 8.300 nan 0.000 0.453 54 S N 1.422 117.159 115.700 0.060 0.000 2.548 54 S HA 0.677 5.157 4.470 0.015 0.000 0.286 54 S C -0.929 173.698 174.600 0.044 0.000 1.098 54 S CA -0.730 57.444 58.200 -0.044 0.000 0.930 54 S CB 1.833 64.995 63.200 -0.063 0.000 1.070 54 S HN 0.634 nan 8.310 nan 0.000 0.480 55 I N 2.885 123.427 120.570 -0.046 0.000 2.325 55 I HA 0.345 4.524 4.170 0.015 0.000 0.291 55 I C -0.034 176.007 176.117 -0.126 0.000 1.019 55 I CA -0.190 61.014 61.300 -0.160 0.000 1.302 55 I CB 0.697 38.562 38.000 -0.225 0.000 1.401 55 I HN 0.467 nan 8.210 nan 0.000 0.485 56 E N 6.399 126.527 120.200 -0.120 0.000 2.320 56 E HA 0.611 4.970 4.350 0.015 0.000 0.264 56 E C -1.068 175.507 176.600 -0.042 0.000 0.923 56 E CA -1.006 55.366 56.400 -0.047 0.000 0.796 56 E CB 2.694 32.401 29.700 0.012 0.000 1.262 56 E HN 0.385 nan 8.360 nan 0.000 0.428 57 K N 0.769 121.180 120.400 0.019 0.000 2.468 57 K HA 0.570 4.899 4.320 0.015 0.000 0.252 57 K C -0.968 175.735 176.600 0.172 0.000 0.932 57 K CA -0.616 55.681 56.287 0.016 0.000 0.794 57 K CB 1.685 34.158 32.500 -0.044 0.000 1.241 57 K HN 0.444 nan 8.250 nan 0.000 0.428 58 F N -1.067 118.919 119.950 0.059 0.000 2.715 58 F HA 0.646 5.182 4.527 0.015 0.000 0.318 58 F C -1.497 174.409 175.800 0.177 0.000 1.141 58 F CA -1.212 56.837 58.000 0.081 0.000 0.950 58 F CB 1.341 40.367 39.000 0.044 0.000 1.374 58 F HN 0.137 nan 8.300 nan 0.000 0.477 59 K N 1.209 121.796 120.400 0.312 0.000 2.316 59 K HA 0.609 4.938 4.320 0.015 0.000 0.251 59 K C -0.564 176.288 176.600 0.419 0.000 0.934 59 K CA -0.748 55.667 56.287 0.213 0.000 0.802 59 K CB 2.253 34.820 32.500 0.111 0.000 1.171 59 K HN 0.892 nan 8.250 nan 0.000 0.426 60 S N 0.079 116.017 115.700 0.397 0.000 2.521 60 S HA 0.161 4.640 4.470 0.015 0.000 0.278 60 S C 1.337 176.043 174.600 0.176 0.000 1.140 60 S CA -0.178 58.238 58.200 0.360 0.000 1.028 60 S CB 1.010 64.510 63.200 0.500 0.000 1.203 60 S HN 0.451 nan 8.310 nan 0.000 0.491 61 S N 0.399 116.182 115.700 0.138 0.000 2.356 61 S HA -0.060 4.419 4.470 0.015 0.000 0.223 61 S C 1.344 175.967 174.600 0.038 0.000 1.032 61 S CA 1.563 59.808 58.200 0.076 0.000 1.005 61 S CB -0.799 62.439 63.200 0.064 0.000 0.867 61 S HN 1.080 nan 8.310 nan 0.000 0.449 62 S N -0.355 115.355 115.700 0.017 0.000 2.977 62 S HA 0.526 5.005 4.470 0.015 0.000 0.250 62 S C -0.485 174.063 174.600 -0.086 0.000 1.005 62 S CA -0.775 57.409 58.200 -0.027 0.000 1.081 62 S CB -0.116 63.068 63.200 -0.027 0.000 1.018 62 S HN 0.294 nan 8.310 nan 0.000 0.539 63 L N 0.878 122.029 121.223 -0.121 0.000 2.388 63 L HA 0.656 5.005 4.340 0.015 0.000 0.264 63 L C -0.623 176.025 176.870 -0.371 0.000 0.998 63 L CA -0.661 53.975 54.840 -0.339 0.000 0.817 63 L CB 2.409 44.085 42.059 -0.638 0.000 1.338 63 L HN 0.086 nan 8.230 nan 0.000 0.414 64 S N 1.599 117.030 115.700 -0.448 0.000 2.498 64 S HA 0.562 5.041 4.470 0.015 0.000 0.324 64 S C -0.769 173.513 174.600 -0.529 0.000 1.071 64 S CA -0.404 57.580 58.200 -0.361 0.000 1.113 64 S CB 0.273 63.347 63.200 -0.211 0.000 0.976 64 S HN 0.219 nan 8.310 nan 0.000 0.462 65 F N 1.979 121.634 119.950 -0.492 0.000 2.411 65 F HA 0.310 4.846 4.527 0.014 0.000 0.350 65 F C 1.124 176.651 175.800 -0.454 0.000 1.114 65 F CA -0.399 57.262 58.000 -0.566 0.000 1.135 65 F CB 1.216 39.545 39.000 -1.118 0.000 1.120 65 F HN 0.246 nan 8.300 nan 0.000 0.495 66 T N 4.087 118.490 114.554 -0.252 0.000 2.743 66 T HA 0.456 4.815 4.350 0.015 0.000 0.292 66 T C -0.413 174.117 174.700 -0.283 0.000 0.972 66 T CA -0.518 61.358 62.100 -0.374 0.000 0.967 66 T CB 0.751 69.204 68.868 -0.692 0.000 0.926 66 T HN 0.202 nan 8.240 nan 0.000 0.459 67 V N 4.668 124.461 119.914 -0.201 0.000 2.398 67 V HA 0.412 4.541 4.120 0.015 0.000 0.286 67 V C -0.411 175.559 176.094 -0.206 0.000 1.026 67 V CA -0.926 61.337 62.300 -0.063 0.000 0.868 67 V CB 0.781 32.651 31.823 0.080 0.000 0.982 67 V HN 0.794 nan 8.190 nan 0.000 0.443 68 F N 2.863 122.783 119.950 -0.051 0.000 2.423 68 F HA 0.256 4.793 4.527 0.016 0.000 0.356 68 F C 0.716 176.474 175.800 -0.070 0.000 1.170 68 F CA -0.392 57.543 58.000 -0.109 0.000 1.163 68 F CB 0.246 39.089 39.000 -0.262 0.000 1.318 68 F HN 0.465 nan 8.300 nan 0.000 0.569 69 D N 4.949 125.408 120.400 0.098 0.000 2.374 69 D HA 0.124 4.773 4.640 0.015 0.000 0.240 69 D C -0.146 176.220 176.300 0.109 0.000 1.229 69 D CA -0.298 53.738 54.000 0.061 0.000 0.895 69 D CB 0.430 41.249 40.800 0.033 0.000 1.046 69 D HN 0.134 nan 8.370 nan 0.000 0.498 70 M N 1.512 121.141 119.600 0.048 0.000 2.255 70 M HA 0.164 4.654 4.480 0.015 0.000 0.336 70 M C 0.779 177.191 176.300 0.185 0.000 1.135 70 M CA -0.571 54.812 55.300 0.139 0.000 1.145 70 M CB 0.825 33.414 32.600 -0.019 0.000 1.473 70 M HN 0.224 nan 8.290 nan 0.000 0.462 71 S N 0.565 116.425 115.700 0.268 0.000 2.562 71 S HA 0.362 4.841 4.470 0.015 0.000 0.281 71 S C 1.178 176.048 174.600 0.451 0.000 1.333 71 S CA 0.033 58.402 58.200 0.281 0.000 1.052 71 S CB 0.528 63.895 63.200 0.278 0.000 0.884 71 S HN 0.839 nan 8.310 nan 0.000 0.506 72 G N 2.871 111.876 108.800 0.342 0.000 3.042 72 G HA2 0.125 4.095 3.960 0.015 0.000 0.212 72 G HA3 0.125 4.095 3.960 0.015 0.000 0.212 72 G C 0.275 175.301 174.900 0.210 0.000 1.166 72 G CA -0.224 45.105 45.100 0.382 0.000 0.767 72 G HN 0.728 nan 8.290 nan 0.000 0.546 73 Q N 0.067 119.985 119.800 0.197 0.000 2.361 73 Q HA 0.267 4.616 4.340 0.015 0.000 0.276 73 Q C 1.759 177.748 176.000 -0.019 0.000 1.022 73 Q CA 0.087 55.940 55.803 0.083 0.000 0.898 73 Q CB 1.215 30.004 28.738 0.085 0.000 1.246 73 Q HN 0.205 nan 8.270 nan 0.000 0.410 74 G N 3.023 111.773 108.800 -0.083 0.000 2.469 74 G HA2 -0.342 3.627 3.960 0.015 0.000 0.219 74 G HA3 -0.342 3.627 3.960 0.015 0.000 0.219 74 G C 1.277 176.065 174.900 -0.187 0.000 1.150 74 G CA 1.146 46.161 45.100 -0.141 0.000 0.763 74 G HN 0.806 nan 8.290 nan 0.000 0.561 75 R N -0.843 119.504 120.500 -0.254 0.000 2.193 75 R HA -0.025 4.324 4.340 0.015 0.000 0.229 75 R C 1.556 177.652 176.300 -0.339 0.000 1.110 75 R CA 1.429 57.316 56.100 -0.355 0.000 0.988 75 R CB -0.532 29.451 30.300 -0.528 0.000 0.871 75 R HN 0.525 nan 8.270 nan 0.000 0.458 76 Y N -0.174 120.089 120.300 -0.061 0.000 2.467 76 Y HA 0.333 4.892 4.550 0.015 0.000 0.250 76 Y C 1.919 177.722 175.900 -0.162 0.000 1.155 76 Y CA -0.722 57.354 58.100 -0.040 0.000 1.249 76 Y CB 0.482 38.978 38.460 0.059 0.000 1.146 76 Y HN -0.099 nan 8.280 nan 0.000 0.524 77 R N 1.275 121.623 120.500 -0.254 0.000 2.193 77 R HA -0.154 4.195 4.340 0.015 0.000 0.229 77 R C 1.995 177.952 176.300 -0.572 0.000 1.110 77 R CA 1.282 56.890 56.100 -0.819 0.000 0.988 77 R CB -0.301 29.443 30.300 -0.927 0.000 0.871 77 R HN 0.528 nan 8.270 nan 0.000 0.458 78 N N 1.398 119.934 118.700 -0.273 0.000 2.205 78 N HA -0.208 4.541 4.740 0.015 0.000 0.186 78 N C 1.620 176.950 175.510 -0.300 0.000 1.015 78 N CA 1.352 54.291 53.050 -0.186 0.000 0.862 78 N CB -0.393 38.047 38.487 -0.078 0.000 0.986 78 N HN 0.280 nan 8.380 nan 0.000 0.429 79 L N -1.225 119.820 121.223 -0.296 0.000 2.201 79 L HA -0.049 4.301 4.340 0.015 0.000 0.212 79 L C 2.318 179.032 176.870 -0.260 0.000 1.105 79 L CA 0.629 55.167 54.840 -0.503 0.000 0.775 79 L CB -0.511 41.536 42.059 -0.020 0.000 0.913 79 L HN 0.087 nan 8.230 nan 0.000 0.440 80 W N 1.437 122.558 121.300 -0.298 0.000 2.302 80 W HA -0.274 4.394 4.660 0.014 0.000 0.320 80 W C 2.643 178.660 176.519 -0.836 0.000 1.241 80 W CA 1.610 58.767 57.345 -0.314 0.000 1.264 80 W CB -1.020 28.370 29.460 -0.117 0.000 1.154 80 W HN 0.410 nan 8.180 nan 0.000 0.483 81 E N -1.164 118.536 120.200 -0.833 0.000 2.347 81 E HA -0.188 4.171 4.350 0.015 0.000 0.196 81 E C 1.571 177.780 176.600 -0.651 0.000 1.008 81 E CA 1.368 56.895 56.400 -1.453 0.000 0.852 81 E CB -1.048 28.101 29.700 -0.917 0.000 0.783 81 E HN 0.470 nan 8.360 nan 0.000 0.505 82 H N -0.623 118.069 119.070 -0.629 0.000 2.422 82 H HA -0.150 4.415 4.556 0.015 0.000 0.298 82 H C 0.575 175.284 175.328 -1.032 0.000 1.098 82 H CA 1.335 56.906 56.048 -0.796 0.000 1.315 82 H CB -0.016 29.144 29.762 -1.003 0.000 1.382 82 H HN 0.348 nan 8.280 nan 0.000 0.523 83 Y N -1.557 118.545 120.300 -0.330 0.000 2.584 83 Y HA 0.030 4.589 4.550 0.015 0.000 0.254 83 Y C 1.112 176.884 175.900 -0.214 0.000 1.177 83 Y CA -0.589 57.238 58.100 -0.455 0.000 1.216 83 Y CB 0.317 38.197 38.460 -0.967 0.000 1.172 83 Y HN 0.123 nan 8.280 nan 0.000 0.529 84 Y N 0.896 121.109 120.300 -0.146 0.000 2.181 84 Y HA -0.208 4.353 4.550 0.017 0.000 0.288 84 Y C 2.078 177.948 175.900 -0.050 0.000 1.146 84 Y CA 0.681 58.722 58.100 -0.098 0.000 1.164 84 Y CB -0.472 37.903 38.460 -0.142 0.000 0.982 84 Y HN 0.092 nan 8.280 nan 0.000 0.515 85 K N 0.312 120.782 120.400 0.116 0.000 2.097 85 K HA -0.189 4.140 4.320 0.015 0.000 0.206 85 K C 1.692 178.313 176.600 0.036 0.000 1.049 85 K CA 1.720 58.049 56.287 0.069 0.000 0.933 85 K CB -0.200 32.323 32.500 0.038 0.000 0.717 85 K HN 0.590 nan 8.250 nan 0.000 0.442 86 E N 0.467 120.673 120.200 0.010 0.000 2.478 86 E HA 0.027 4.387 4.350 0.015 0.000 0.194 86 E C 0.641 177.281 176.600 0.067 0.000 1.045 86 E CA -0.131 56.273 56.400 0.006 0.000 0.868 86 E CB 0.118 29.816 29.700 -0.002 0.000 0.885 86 E HN 0.041 nan 8.360 nan 0.000 0.505 87 G N 1.398 110.243 108.800 0.076 0.000 2.361 87 G HA2 0.020 3.989 3.960 0.015 0.000 0.260 87 G HA3 0.020 3.989 3.960 0.015 0.000 0.260 87 G C 0.070 175.039 174.900 0.115 0.000 1.261 87 G CA -0.408 44.771 45.100 0.131 0.000 0.897 87 G HN 0.167 nan 8.290 nan 0.000 0.499 88 Q N 0.280 120.169 119.800 0.148 0.000 2.282 88 Q HA 0.483 4.832 4.340 0.015 0.000 0.206 88 Q C 0.599 176.662 176.000 0.105 0.000 0.878 88 Q CA 0.380 56.248 55.803 0.107 0.000 0.944 88 Q CB 0.825 29.626 28.738 0.104 0.000 1.100 88 Q HN 0.725 nan 8.270 nan 0.000 0.509 89 A N 0.523 123.415 122.820 0.121 0.000 2.583 89 A HA 0.610 4.939 4.320 0.015 0.000 0.292 89 A C -1.835 175.807 177.584 0.097 0.000 1.045 89 A CA -0.687 51.421 52.037 0.117 0.000 0.672 89 A CB 0.946 20.047 19.000 0.167 0.000 1.283 89 A HN 0.163 nan 8.150 nan 0.000 0.419 90 I N 1.254 121.859 120.570 0.058 0.000 2.499 90 I HA 0.432 4.611 4.170 0.015 0.000 0.288 90 I C -0.899 175.203 176.117 -0.024 0.000 1.048 90 I CA -0.359 60.942 61.300 0.002 0.000 1.062 90 I CB 1.974 39.945 38.000 -0.049 0.000 1.238 90 I HN 0.516 nan 8.210 nan 0.000 0.426 91 I N 6.017 126.576 120.570 -0.018 0.000 2.307 91 I HA 0.268 4.447 4.170 0.015 0.000 0.289 91 I C -0.948 175.138 176.117 -0.052 0.000 1.021 91 I CA -0.376 60.908 61.300 -0.026 0.000 1.224 91 I CB 0.920 38.957 38.000 0.061 0.000 1.376 91 I HN 0.392 nan 8.210 nan 0.000 0.470 92 F N 7.717 127.508 119.950 -0.265 0.000 2.388 92 F HA 0.500 5.038 4.527 0.018 0.000 0.358 92 F C -0.374 175.428 175.800 0.004 0.000 1.122 92 F CA -0.596 57.282 58.000 -0.204 0.000 1.056 92 F CB 1.091 39.855 39.000 -0.394 0.000 1.155 92 F HN 0.022 nan 8.300 nan 0.000 0.461 93 V N 7.091 126.972 119.914 -0.055 0.000 2.427 93 V HA 0.412 4.541 4.120 0.015 0.000 0.286 93 V C -0.041 176.137 176.094 0.141 0.000 1.034 93 V CA -0.732 61.642 62.300 0.123 0.000 0.893 93 V CB 1.380 33.232 31.823 0.049 0.000 0.982 93 V HN 0.438 nan 8.190 nan 0.000 0.452 94 I N 3.150 123.868 120.570 0.247 0.000 2.433 94 I HA 0.333 4.512 4.170 0.015 0.000 0.292 94 I C -0.168 176.032 176.117 0.138 0.000 1.001 94 I CA -0.489 60.944 61.300 0.222 0.000 1.119 94 I CB 1.825 39.977 38.000 0.252 0.000 1.289 94 I HN 0.614 nan 8.210 nan 0.000 0.438 95 D N 4.054 124.515 120.400 0.102 0.000 2.344 95 D HA 0.105 4.754 4.640 0.015 0.000 0.253 95 D C 0.947 177.286 176.300 0.065 0.000 1.255 95 D CA 0.346 54.388 54.000 0.069 0.000 0.894 95 D CB 0.962 41.795 40.800 0.055 0.000 1.067 95 D HN 0.376 nan 8.370 nan 0.000 0.492 96 S N 1.829 117.564 115.700 0.058 0.000 2.419 96 S HA -0.158 4.321 4.470 0.015 0.000 0.233 96 S C 1.872 176.492 174.600 0.033 0.000 1.016 96 S CA 1.180 59.408 58.200 0.047 0.000 0.974 96 S CB -0.050 63.175 63.200 0.042 0.000 0.786 96 S HN 0.677 nan 8.310 nan 0.000 0.492 97 S N 0.348 116.066 115.700 0.029 0.000 2.527 97 S HA 0.058 4.537 4.470 0.015 0.000 0.222 97 S C 0.323 174.936 174.600 0.022 0.000 0.985 97 S CA 0.107 58.320 58.200 0.021 0.000 0.921 97 S CB -0.015 63.195 63.200 0.017 0.000 0.772 97 S HN 0.221 nan 8.310 nan 0.000 0.529 98 D N 1.355 121.772 120.400 0.029 0.000 2.493 98 D HA 0.353 5.003 4.640 0.015 0.000 0.235 98 D C 0.884 177.202 176.300 0.030 0.000 1.117 98 D CA -0.356 53.662 54.000 0.029 0.000 0.930 98 D CB 0.611 41.432 40.800 0.036 0.000 1.010 98 D HN 0.195 nan 8.370 nan 0.000 0.514 99 R N 1.811 122.324 120.500 0.021 0.000 2.081 99 R HA -0.029 4.320 4.340 0.015 0.000 0.235 99 R C 2.020 178.330 176.300 0.017 0.000 1.131 99 R CA 0.792 56.902 56.100 0.016 0.000 0.960 99 R CB 0.165 30.470 30.300 0.009 0.000 0.856 99 R HN 0.423 nan 8.270 nan 0.000 0.436 100 L N 0.328 121.561 121.223 0.018 0.000 2.079 100 L HA -0.181 4.168 4.340 0.015 0.000 0.210 100 L C 2.262 179.146 176.870 0.024 0.000 1.081 100 L CA 1.341 56.191 54.840 0.017 0.000 0.752 100 L CB -0.276 41.791 42.059 0.014 0.000 0.896 100 L HN 0.172 nan 8.230 nan 0.000 0.433 101 R N -0.642 119.878 120.500 0.034 0.000 2.313 101 R HA 0.022 4.371 4.340 0.015 0.000 0.199 101 R C 2.020 178.357 176.300 0.062 0.000 0.958 101 R CA 0.333 56.461 56.100 0.047 0.000 1.047 101 R CB 0.031 30.363 30.300 0.054 0.000 0.955 101 R HN 0.412 nan 8.270 nan 0.000 0.481 102 M N -0.036 119.593 119.600 0.050 0.000 2.159 102 M HA -0.136 4.353 4.480 0.015 0.000 0.263 102 M C 2.300 178.624 176.300 0.040 0.000 1.063 102 M CA 1.252 56.581 55.300 0.049 0.000 1.110 102 M CB -0.654 31.959 32.600 0.021 0.000 1.374 102 M HN 0.015 nan 8.290 nan 0.000 0.411 103 V N 0.297 120.227 119.914 0.027 0.000 2.407 103 V HA -0.177 3.952 4.120 0.015 0.000 0.248 103 V C 2.292 178.408 176.094 0.038 0.000 1.055 103 V CA 1.407 63.719 62.300 0.020 0.000 1.049 103 V CB -0.107 31.722 31.823 0.011 0.000 0.662 103 V HN 0.239 nan 8.190 nan 0.000 0.455 104 V N 0.392 120.338 119.914 0.054 0.000 2.379 104 V HA -0.132 3.997 4.120 0.015 0.000 0.245 104 V C 2.794 178.961 176.094 0.122 0.000 1.044 104 V CA 1.835 64.177 62.300 0.069 0.000 1.036 104 V CB -1.234 30.626 31.823 0.061 0.000 0.664 104 V HN 0.611 nan 8.190 nan 0.000 0.453 105 A N -0.166 122.750 122.820 0.160 0.000 1.908 105 A HA -0.284 4.045 4.320 0.015 0.000 0.218 105 A C 2.348 180.062 177.584 0.216 0.000 1.181 105 A CA 2.278 54.484 52.037 0.281 0.000 0.627 105 A CB -0.527 18.660 19.000 0.311 0.000 0.818 105 A HN 0.503 nan 8.150 nan 0.000 0.445 106 K N -0.368 120.084 120.400 0.087 0.000 2.032 106 K HA -0.193 4.136 4.320 0.015 0.000 0.209 106 K C 2.238 178.856 176.600 0.029 0.000 1.048 106 K CA 1.813 58.102 56.287 0.005 0.000 0.927 106 K CB -0.176 32.307 32.500 -0.027 0.000 0.712 106 K HN 0.462 nan 8.250 nan 0.000 0.441 107 E N 0.784 121.017 120.200 0.056 0.000 2.058 107 E HA -0.198 4.162 4.350 0.015 0.000 0.194 107 E C 1.737 178.397 176.600 0.100 0.000 0.997 107 E CA 1.721 58.156 56.400 0.058 0.000 0.801 107 E CB -0.217 29.511 29.700 0.047 0.000 0.746 107 E HN 0.408 nan 8.360 nan 0.000 0.450 108 E N 0.071 120.373 120.200 0.170 0.000 2.106 108 E HA -0.106 4.254 4.350 0.015 0.000 0.192 108 E C 2.236 179.032 176.600 0.328 0.000 0.984 108 E CA 1.154 57.719 56.400 0.276 0.000 0.806 108 E CB -0.630 29.318 29.700 0.414 0.000 0.750 108 E HN 0.410 nan 8.360 nan 0.000 0.458 109 L N 1.898 123.245 121.223 0.207 0.000 2.046 109 L HA -0.151 4.198 4.340 0.015 0.000 0.208 109 L C 1.495 178.367 176.870 0.003 0.000 1.077 109 L CA 1.887 56.717 54.840 -0.017 0.000 0.747 109 L CB -0.448 41.419 42.059 -0.319 0.000 0.896 109 L HN -0.107 nan 8.230 nan 0.000 0.432 110 D N -1.094 119.310 120.400 0.007 0.000 2.144 110 D HA -0.148 4.501 4.640 0.015 0.000 0.199 110 D C 2.050 178.378 176.300 0.046 0.000 0.984 110 D CA 1.806 55.808 54.000 0.002 0.000 0.834 110 D CB -0.298 40.498 40.800 -0.006 0.000 0.955 110 D HN 0.380 nan 8.370 nan 0.000 0.465 111 T N 1.397 116.006 114.554 0.092 0.000 2.777 111 T HA -0.124 4.235 4.350 0.015 0.000 0.266 111 T C 2.001 176.814 174.700 0.189 0.000 1.040 111 T CA 0.655 62.836 62.100 0.135 0.000 1.141 111 T CB -0.299 68.657 68.868 0.147 0.000 0.868 111 T HN 0.082 nan 8.240 nan 0.000 0.444 112 L N 1.058 122.397 121.223 0.194 0.000 1.994 112 L HA 0.049 4.398 4.340 0.015 0.000 0.208 112 L C 2.157 179.024 176.870 -0.005 0.000 1.071 112 L CA 1.677 56.586 54.840 0.116 0.000 0.745 112 L CB -0.713 41.427 42.059 0.136 0.000 0.892 112 L HN 0.196 nan 8.230 nan 0.000 0.431 113 L N -0.068 121.151 121.223 -0.007 0.000 2.131 113 L HA -0.177 4.173 4.340 0.015 0.000 0.210 113 L C 2.106 178.959 176.870 -0.028 0.000 1.092 113 L CA 1.396 56.212 54.840 -0.040 0.000 0.759 113 L CB -0.676 41.354 42.059 -0.048 0.000 0.903 113 L HN 0.435 nan 8.230 nan 0.000 0.435 114 N N -1.534 117.173 118.700 0.011 0.000 2.424 114 N HA -0.114 4.635 4.740 0.015 0.000 0.178 114 N C 0.821 176.350 175.510 0.032 0.000 1.060 114 N CA 0.077 53.127 53.050 0.000 0.000 0.901 114 N CB 0.023 38.516 38.487 0.009 0.000 0.979 114 N HN 0.206 nan 8.380 nan 0.000 0.451 115 H N 0.768 119.843 119.070 0.008 0.000 3.064 115 H HA -0.025 4.540 4.556 0.015 0.000 0.329 115 H C -1.586 173.766 175.328 0.041 0.000 1.020 115 H CA -0.630 55.459 56.048 0.069 0.000 1.402 115 H CB 1.173 31.040 29.762 0.174 0.000 1.379 115 H HN 0.106 nan 8.280 nan 0.000 0.594 116 P HA -0.142 nan 4.420 nan 0.000 0.217 116 P C 0.570 177.939 177.300 0.115 0.000 1.148 116 P CA 1.374 64.437 63.100 -0.061 0.000 0.828 116 P CB 0.308 31.921 31.700 -0.146 0.000 0.783 117 D N -2.125 118.472 120.400 0.329 0.000 2.339 117 D HA 0.066 4.715 4.640 0.015 0.000 0.217 117 D C 1.488 177.899 176.300 0.185 0.000 1.050 117 D CA 0.466 54.644 54.000 0.296 0.000 0.856 117 D CB 0.233 41.265 40.800 0.387 0.000 0.922 117 D HN 0.190 nan 8.370 nan 0.000 0.518 118 I N -0.243 120.405 120.570 0.131 0.000 3.812 118 I HA -0.005 4.174 4.170 0.015 0.000 0.292 118 I C 2.110 178.208 176.117 -0.032 0.000 1.206 118 I CA 0.153 61.443 61.300 -0.018 0.000 1.370 118 I CB -0.306 37.593 38.000 -0.169 0.000 1.328 118 I HN -0.131 nan 8.210 nan 0.000 0.453 119 K N 1.087 121.444 120.400 -0.072 0.000 2.113 119 K HA -0.199 4.130 4.320 0.015 0.000 0.208 119 K C 0.893 177.298 176.600 -0.325 0.000 1.047 119 K CA 1.770 57.911 56.287 -0.244 0.000 0.928 119 K CB -0.038 32.225 32.500 -0.395 0.000 0.716 119 K HN 0.441 nan 8.250 nan 0.000 0.446 120 H N -0.894 118.194 119.070 0.030 0.000 2.486 120 H HA 0.251 4.813 4.556 0.009 0.000 0.284 120 H C -0.692 174.653 175.328 0.027 0.000 1.103 120 H CA -0.461 55.602 56.048 0.026 0.000 1.089 120 H CB 0.632 30.407 29.762 0.022 0.000 1.603 120 H HN -0.042 nan 8.280 nan 0.000 0.557 121 R N 0.249 120.806 120.500 0.096 0.000 2.750 121 R HA 0.454 4.803 4.340 0.015 0.000 0.281 121 R C -0.229 176.106 176.300 0.057 0.000 0.972 121 R CA -0.914 55.230 56.100 0.073 0.000 0.912 121 R CB 1.914 32.250 30.300 0.060 0.000 1.187 121 R HN 0.144 nan 8.270 nan 0.000 0.464 122 R N 2.334 122.868 120.500 0.057 0.000 4.141 122 R HA 0.209 4.558 4.340 0.015 0.000 0.281 122 R C 0.050 176.386 176.300 0.059 0.000 1.608 122 R CA -0.185 55.952 56.100 0.061 0.000 1.426 122 R CB -0.608 29.725 30.300 0.056 0.000 1.432 122 R HN 0.509 nan 8.270 nan 0.000 0.708 123 I N -0.957 119.647 120.570 0.057 0.000 2.496 123 I HA 0.337 4.517 4.170 0.015 0.000 0.285 123 I C -2.146 174.026 176.117 0.093 0.000 1.080 123 I CA -2.580 58.755 61.300 0.059 0.000 1.404 123 I CB 0.394 38.421 38.000 0.044 0.000 1.403 123 I HN -0.059 nan 8.210 nan 0.000 0.539 124 P HA 0.278 nan 4.420 nan 0.000 0.271 124 P C -0.682 176.750 177.300 0.220 0.000 1.216 124 P CA 0.099 63.321 63.100 0.202 0.000 0.776 124 P CB 1.093 32.849 31.700 0.093 0.000 0.881 125 I N 3.393 124.137 120.570 0.291 0.000 2.382 125 I HA 0.223 4.402 4.170 0.015 0.000 0.285 125 I C 0.149 176.309 176.117 0.073 0.000 1.007 125 I CA -1.117 60.214 61.300 0.052 0.000 1.142 125 I CB 1.583 39.480 38.000 -0.171 0.000 1.289 125 I HN 0.165 nan 8.210 nan 0.000 0.453 126 L N 7.615 128.843 121.223 0.009 0.000 2.290 126 L HA 0.504 4.854 4.340 0.015 0.000 0.284 126 L C -1.202 175.456 176.870 -0.354 0.000 1.078 126 L CA 0.418 55.185 54.840 -0.122 0.000 0.815 126 L CB 0.307 42.332 42.059 -0.057 0.000 1.162 126 L HN 0.229 nan 8.230 nan 0.000 0.435 127 F N 5.262 125.107 119.950 -0.174 0.000 2.443 127 F HA 0.484 5.019 4.527 0.013 0.000 0.335 127 F C -0.355 175.319 175.800 -0.211 0.000 1.104 127 F CA -0.085 57.865 58.000 -0.083 0.000 1.013 127 F CB 1.238 40.211 39.000 -0.045 0.000 1.136 127 F HN 0.283 nan 8.300 nan 0.000 0.470 128 F N 1.875 121.966 119.950 0.235 0.000 2.449 128 F HA 0.551 5.089 4.527 0.017 0.000 0.342 128 F C 0.150 176.032 175.800 0.137 0.000 1.127 128 F CA -0.988 57.092 58.000 0.134 0.000 0.975 128 F CB 1.590 40.630 39.000 0.066 0.000 1.146 128 F HN 0.532 nan 8.300 nan 0.000 0.444 129 A N 4.154 127.148 122.820 0.291 0.000 2.807 129 A HA 0.270 4.600 4.320 0.015 0.000 0.307 129 A C -0.215 177.460 177.584 0.151 0.000 1.532 129 A CA -0.358 51.787 52.037 0.181 0.000 1.215 129 A CB -0.492 18.571 19.000 0.105 0.000 1.127 129 A HN 0.752 nan 8.150 nan 0.000 0.543 130 N N 1.118 119.898 118.700 0.133 0.000 2.447 130 N HA 0.291 5.040 4.740 0.015 0.000 0.271 130 N C 0.130 175.660 175.510 0.034 0.000 1.226 130 N CA -0.192 52.895 53.050 0.061 0.000 0.980 130 N CB 0.315 38.821 38.487 0.032 0.000 1.206 130 N HN 0.475 nan 8.380 nan 0.000 0.558 131 K N 0.114 120.516 120.400 0.003 0.000 3.129 131 K HA -0.206 4.123 4.320 0.015 0.000 0.273 131 K C 1.002 177.608 176.600 0.010 0.000 1.123 131 K CA 0.863 57.151 56.287 0.002 0.000 0.800 131 K CB -1.855 30.650 32.500 0.008 0.000 1.238 131 K HN 0.732 nan 8.250 nan 0.000 0.492 132 M N -0.241 119.367 119.600 0.012 0.000 2.346 132 M HA -0.162 4.327 4.480 0.015 0.000 0.263 132 M C 1.420 177.725 176.300 0.007 0.000 1.064 132 M CA 2.394 57.703 55.300 0.016 0.000 1.083 132 M CB -0.363 32.250 32.600 0.022 0.000 1.399 132 M HN 0.196 nan 8.290 nan 0.000 0.435 133 D N 1.271 121.671 120.400 0.000 0.000 2.348 133 D HA 0.004 4.653 4.640 0.015 0.000 0.216 133 D C 0.825 177.125 176.300 -0.000 0.000 0.970 133 D CA 0.373 54.371 54.000 -0.002 0.000 0.889 133 D CB -0.331 40.465 40.800 -0.008 0.000 0.912 133 D HN 0.462 nan 8.370 nan 0.000 0.524 134 L N 0.587 121.811 121.223 0.002 0.000 2.418 134 L HA 0.393 4.742 4.340 0.015 0.000 0.265 134 L C 1.370 178.243 176.870 0.004 0.000 1.143 134 L CA -0.764 54.077 54.840 0.003 0.000 0.809 134 L CB 0.627 42.688 42.059 0.005 0.000 1.124 134 L HN 0.016 nan 8.230 nan 0.000 0.456 135 R N 0.859 121.361 120.500 0.004 0.000 2.585 135 R HA 0.055 4.404 4.340 0.015 0.000 0.275 135 R C 0.455 176.758 176.300 0.005 0.000 1.018 135 R CA 0.442 56.544 56.100 0.004 0.000 1.072 135 R CB -0.779 29.523 30.300 0.003 0.000 0.953 135 R HN 0.878 nan 8.270 nan 0.000 0.419 136 D N -1.687 118.716 120.400 0.005 0.000 3.070 136 D HA -0.146 4.503 4.640 0.015 0.000 0.210 136 D C 0.218 176.523 176.300 0.008 0.000 1.103 136 D CA 1.378 55.382 54.000 0.006 0.000 0.980 136 D CB -1.899 38.904 40.800 0.006 0.000 1.100 136 D HN 1.331 nan 8.370 nan 0.000 0.423 137 A N 0.840 123.666 122.820 0.009 0.000 2.545 137 A HA 0.370 4.699 4.320 0.015 0.000 0.253 137 A C 0.948 178.539 177.584 0.011 0.000 1.074 137 A CA -0.040 52.005 52.037 0.012 0.000 0.760 137 A CB 0.474 19.482 19.000 0.014 0.000 1.005 137 A HN 0.123 nan 8.150 nan 0.000 0.506 138 V N 3.653 123.574 119.914 0.012 0.000 2.763 138 V HA 0.170 4.300 4.120 0.015 0.000 0.306 138 V C 1.460 177.559 176.094 0.009 0.000 1.059 138 V CA 0.468 62.773 62.300 0.008 0.000 1.138 138 V CB 0.698 32.524 31.823 0.006 0.000 0.940 138 V HN 1.099 nan 8.190 nan 0.000 0.489 139 T N 1.256 115.812 114.554 0.003 0.000 2.813 139 T HA 0.130 4.489 4.350 0.015 0.000 0.297 139 T C 1.414 176.114 174.700 -0.001 0.000 1.036 139 T CA 0.020 62.122 62.100 0.003 0.000 1.044 139 T CB 1.008 69.875 68.868 -0.002 0.000 0.993 139 T HN 0.888 nan 8.240 nan 0.000 0.535 140 S N 0.802 116.502 115.700 0.000 0.000 2.382 140 S HA -0.127 4.352 4.470 0.015 0.000 0.228 140 S C 1.989 176.571 174.600 -0.031 0.000 1.027 140 S CA 1.131 59.325 58.200 -0.010 0.000 0.991 140 S CB -1.096 62.098 63.200 -0.010 0.000 0.823 140 S HN 0.584 nan 8.310 nan 0.000 0.469 141 V N 2.190 122.088 119.914 -0.026 0.000 2.343 141 V HA -0.139 3.990 4.120 0.015 0.000 0.247 141 V C 2.811 178.883 176.094 -0.038 0.000 1.051 141 V CA 2.206 64.490 62.300 -0.027 0.000 1.036 141 V CB -0.796 31.017 31.823 -0.018 0.000 0.654 141 V HN 0.442 nan 8.190 nan 0.000 0.451 142 K N 0.464 120.844 120.400 -0.033 0.000 2.062 142 K HA -0.064 4.265 4.320 0.015 0.000 0.205 142 K C 1.904 178.470 176.600 -0.057 0.000 1.051 142 K CA 1.440 57.705 56.287 -0.038 0.000 0.941 142 K CB -0.792 31.694 32.500 -0.024 0.000 0.719 142 K HN 0.260 nan 8.250 nan 0.000 0.440 143 V N 0.607 120.489 119.914 -0.054 0.000 2.282 143 V HA -0.273 3.856 4.120 0.015 0.000 0.249 143 V C 2.413 178.414 176.094 -0.155 0.000 1.057 143 V CA 2.284 64.539 62.300 -0.076 0.000 1.032 143 V CB -0.885 30.912 31.823 -0.043 0.000 0.645 143 V HN 0.519 nan 8.190 nan 0.000 0.447 144 S N -1.239 114.358 115.700 -0.172 0.000 2.382 144 S HA -0.266 4.213 4.470 0.015 0.000 0.228 144 S C 2.018 176.477 174.600 -0.234 0.000 1.027 144 S CA 1.957 59.996 58.200 -0.270 0.000 0.991 144 S CB -0.184 62.928 63.200 -0.147 0.000 0.823 144 S HN 0.715 nan 8.310 nan 0.000 0.469 145 Q N 0.340 120.057 119.800 -0.137 0.000 2.016 145 Q HA -0.000 4.349 4.340 0.015 0.000 0.200 145 Q C 2.319 178.245 176.000 -0.123 0.000 0.978 145 Q CA 1.668 57.406 55.803 -0.110 0.000 0.833 145 Q CB -0.337 28.361 28.738 -0.066 0.000 0.895 145 Q HN 0.503 nan 8.270 nan 0.000 0.427 146 L N 0.288 121.445 121.223 -0.111 0.000 2.079 146 L HA -0.199 4.150 4.340 0.015 0.000 0.210 146 L C 1.990 178.785 176.870 -0.126 0.000 1.081 146 L CA 0.966 55.749 54.840 -0.095 0.000 0.752 146 L CB -0.279 41.739 42.059 -0.067 0.000 0.896 146 L HN 0.266 nan 8.230 nan 0.000 0.433 147 L N -1.604 119.502 121.223 -0.195 0.000 2.592 147 L HA 0.037 4.387 4.340 0.015 0.000 0.227 147 L C 0.763 177.454 176.870 -0.298 0.000 1.127 147 L CA -0.417 54.271 54.840 -0.252 0.000 0.884 147 L CB -0.157 41.686 42.059 -0.360 0.000 1.065 147 L HN 0.336 nan 8.230 nan 0.000 0.457 148 C N 0.275 119.414 119.300 -0.267 0.000 4.350 148 C HA -0.171 4.298 4.460 0.015 0.000 0.302 148 C C 2.032 176.799 174.990 -0.373 0.000 1.390 148 C CA -0.119 58.750 59.018 -0.248 0.000 2.016 148 C CB -2.751 24.887 27.740 -0.169 0.000 1.271 148 C HN 0.515 nan 8.230 nan 0.000 0.760 149 L N 0.004 120.870 121.223 -0.594 0.000 2.191 149 L HA -0.148 4.201 4.340 0.015 0.000 0.212 149 L C 2.387 178.764 176.870 -0.821 0.000 1.103 149 L CA 2.063 56.264 54.840 -1.065 0.000 0.769 149 L CB -0.501 40.465 42.059 -1.822 0.000 0.908 149 L HN 0.571 nan 8.230 nan 0.000 0.438 150 E N -0.260 119.775 120.200 -0.275 0.000 2.333 150 E HA -0.142 4.218 4.350 0.015 0.000 0.198 150 E C 1.635 178.255 176.600 0.032 0.000 1.007 150 E CA 0.629 57.081 56.400 0.087 0.000 0.845 150 E CB -0.428 29.332 29.700 0.100 0.000 0.766 150 E HN 0.539 nan 8.360 nan 0.000 0.507 151 N N -0.087 118.562 118.700 -0.086 0.000 2.515 151 N HA 0.056 4.805 4.740 0.015 0.000 0.185 151 N C 0.359 175.844 175.510 -0.041 0.000 1.109 151 N CA 0.305 53.323 53.050 -0.054 0.000 0.903 151 N CB -0.017 38.422 38.487 -0.081 0.000 0.969 151 N HN 0.392 nan 8.380 nan 0.000 0.450 152 I N 1.226 121.748 120.570 -0.081 0.000 2.363 152 I HA 0.029 4.208 4.170 0.015 0.000 0.292 152 I C 1.207 177.432 176.117 0.180 0.000 1.075 152 I CA 0.246 61.543 61.300 -0.005 0.000 1.333 152 I CB 0.679 38.597 38.000 -0.137 0.000 1.415 152 I HN -0.156 nan 8.210 nan 0.000 0.502 153 K N 3.198 123.679 120.400 0.134 0.000 2.436 153 K HA 0.062 4.391 4.320 0.015 0.000 0.198 153 K C 1.189 177.867 176.600 0.130 0.000 1.174 153 K CA 0.707 57.080 56.287 0.144 0.000 0.951 153 K CB 0.498 33.054 32.500 0.094 0.000 1.040 153 K HN 0.714 nan 8.250 nan 0.000 0.536 154 D N 2.078 122.543 120.400 0.109 0.000 2.358 154 D HA 0.092 4.742 4.640 0.015 0.000 0.224 154 D C -0.123 176.244 176.300 0.111 0.000 1.123 154 D CA 0.130 54.187 54.000 0.096 0.000 0.833 154 D CB 0.065 40.908 40.800 0.072 0.000 0.946 154 D HN 0.031 nan 8.370 nan 0.000 0.505 155 K N 0.955 121.453 120.400 0.163 0.000 2.464 155 K HA 0.462 4.791 4.320 0.015 0.000 0.253 155 K C -3.056 173.711 176.600 0.279 0.000 0.933 155 K CA -1.655 54.746 56.287 0.190 0.000 0.801 155 K CB 2.928 35.537 32.500 0.182 0.000 1.271 155 K HN -0.017 nan 8.250 nan 0.000 0.430 156 P HA 0.104 nan 4.420 nan 0.000 0.271 156 P C -0.797 176.845 177.300 0.570 0.000 1.216 156 P CA -0.093 63.211 63.100 0.340 0.000 0.776 156 P CB 0.367 32.221 31.700 0.256 0.000 0.881 157 W N 3.081 124.609 121.300 0.381 0.000 3.167 157 W HA 0.557 5.222 4.660 0.009 0.000 0.324 157 W C -2.097 174.342 176.519 -0.134 0.000 1.230 157 W CA -0.674 56.801 57.345 0.216 0.000 1.184 157 W CB 1.135 30.747 29.460 0.254 0.000 1.414 157 W HN 0.446 nan 8.180 nan 0.000 0.551 158 H N 2.331 121.178 119.070 -0.372 0.000 3.046 158 H HA 0.569 5.134 4.556 0.014 0.000 0.363 158 H C -1.813 173.425 175.328 -0.150 0.000 1.203 158 H CA -0.671 54.928 56.048 -0.748 0.000 1.169 158 H CB 3.187 31.765 29.762 -1.973 0.000 1.851 158 H HN 0.646 nan 8.280 nan 0.000 0.546 159 I N 3.596 123.840 120.570 -0.543 0.000 2.509 159 I HA 0.379 4.559 4.170 0.015 0.000 0.293 159 I C -1.079 174.824 176.117 -0.357 0.000 1.020 159 I CA -0.345 60.821 61.300 -0.223 0.000 1.088 159 I CB 0.851 38.838 38.000 -0.022 0.000 1.267 159 I HN 0.506 nan 8.210 nan 0.000 0.430 160 C N 6.308 125.549 119.300 -0.099 0.000 2.498 160 C HA 0.777 5.246 4.460 0.015 0.000 0.316 160 C C 0.564 175.665 174.990 0.186 0.000 1.209 160 C CA -0.690 58.371 59.018 0.071 0.000 1.518 160 C CB 1.042 28.912 27.740 0.216 0.000 2.147 160 C HN 0.846 nan 8.230 nan 0.000 0.483 161 A N 3.052 125.951 122.820 0.132 0.000 2.445 161 A HA 0.664 4.994 4.320 0.015 0.000 0.242 161 A C 0.312 177.989 177.584 0.155 0.000 1.075 161 A CA 0.138 52.253 52.037 0.130 0.000 0.777 161 A CB 0.184 19.225 19.000 0.070 0.000 1.013 161 A HN 1.389 nan 8.150 nan 0.000 0.493 162 S N 0.548 116.311 115.700 0.104 0.000 2.556 162 S HA 0.562 5.041 4.470 0.015 0.000 0.271 162 S C -1.605 172.977 174.600 -0.031 0.000 1.135 162 S CA -0.743 57.464 58.200 0.011 0.000 0.858 162 S CB 1.984 65.113 63.200 -0.120 0.000 1.114 162 S HN 0.695 nan 8.310 nan 0.000 0.468 163 D N 1.180 121.545 120.400 -0.059 0.000 2.454 163 D HA 0.589 5.239 4.640 0.015 0.000 0.247 163 D C 0.844 177.083 176.300 -0.101 0.000 1.129 163 D CA -0.514 53.451 54.000 -0.060 0.000 0.877 163 D CB 1.315 42.093 40.800 -0.036 0.000 1.082 163 D HN 0.658 nan 8.370 nan 0.000 0.537 164 A N 4.176 126.921 122.820 -0.126 0.000 2.119 164 A HA -0.003 4.326 4.320 0.015 0.000 0.217 164 A C 2.063 179.577 177.584 -0.118 0.000 1.153 164 A CA 0.536 52.474 52.037 -0.164 0.000 0.692 164 A CB -0.282 18.610 19.000 -0.180 0.000 0.799 164 A HN 0.708 nan 8.150 nan 0.000 0.458 165 I N -0.957 119.563 120.570 -0.083 0.000 2.333 165 I HA -0.170 4.009 4.170 0.015 0.000 0.246 165 I C 2.253 178.336 176.117 -0.058 0.000 1.106 165 I CA 1.231 62.493 61.300 -0.063 0.000 1.411 165 I CB -0.138 37.834 38.000 -0.045 0.000 1.082 165 I HN 0.238 nan 8.210 nan 0.000 0.420 166 K N 0.299 120.667 120.400 -0.054 0.000 2.314 166 K HA 0.128 4.458 4.320 0.015 0.000 0.198 166 K C 1.227 177.794 176.600 -0.056 0.000 1.045 166 K CA 0.765 57.025 56.287 -0.046 0.000 0.988 166 K CB 0.401 32.882 32.500 -0.033 0.000 0.783 166 K HN 0.447 nan 8.250 nan 0.000 0.484 167 G N 2.095 110.848 108.800 -0.079 0.000 2.157 167 G HA2 -0.241 3.728 3.960 0.015 0.000 0.239 167 G HA3 -0.241 3.728 3.960 0.015 0.000 0.239 167 G C -0.539 174.313 174.900 -0.079 0.000 0.982 167 G CA -0.225 44.817 45.100 -0.097 0.000 0.650 167 G HN 0.343 nan 8.290 nan 0.000 0.527 168 E N -0.149 120.017 120.200 -0.058 0.000 2.344 168 E HA 0.436 4.795 4.350 0.015 0.000 0.270 168 E C 1.371 177.961 176.600 -0.017 0.000 1.021 168 E CA 0.519 56.904 56.400 -0.025 0.000 0.887 168 E CB 0.829 30.522 29.700 -0.011 0.000 0.997 168 E HN 1.267 nan 8.360 nan 0.000 0.429 169 G N 2.593 111.412 108.800 0.031 0.000 2.241 169 G HA2 -0.321 3.648 3.960 0.015 0.000 0.244 169 G HA3 -0.321 3.648 3.960 0.015 0.000 0.244 169 G C 0.841 175.849 174.900 0.179 0.000 0.998 169 G CA 0.241 45.406 45.100 0.109 0.000 0.621 169 G HN 0.497 nan 8.290 nan 0.000 0.519 170 L N -0.405 120.828 121.223 0.016 0.000 2.027 170 L HA -0.030 4.319 4.340 0.015 0.000 0.206 170 L C 2.819 179.777 176.870 0.146 0.000 1.074 170 L CA 2.042 56.867 54.840 -0.025 0.000 0.745 170 L CB -0.505 41.403 42.059 -0.252 0.000 0.898 170 L HN 0.335 nan 8.230 nan 0.000 0.433 171 Q N 0.467 120.314 119.800 0.078 0.000 2.124 171 Q HA -0.253 4.096 4.340 0.015 0.000 0.202 171 Q C 1.950 178.036 176.000 0.142 0.000 0.977 171 Q CA 1.734 57.593 55.803 0.094 0.000 0.850 171 Q CB -0.058 28.715 28.738 0.060 0.000 0.901 171 Q HN 0.338 nan 8.270 nan 0.000 0.429 172 E N -1.054 119.239 120.200 0.155 0.000 2.058 172 E HA -0.136 4.224 4.350 0.015 0.000 0.194 172 E C 1.782 178.499 176.600 0.195 0.000 0.997 172 E CA 1.809 58.304 56.400 0.160 0.000 0.801 172 E CB -0.911 28.880 29.700 0.152 0.000 0.746 172 E HN 0.436 nan 8.360 nan 0.000 0.450 173 G N -0.182 108.773 108.800 0.258 0.000 2.402 173 G HA2 -0.203 3.766 3.960 0.015 0.000 0.216 173 G HA3 -0.203 3.766 3.960 0.015 0.000 0.216 173 G C 1.725 176.772 174.900 0.245 0.000 1.162 173 G CA 0.992 46.200 45.100 0.179 0.000 0.777 173 G HN 0.258 nan 8.290 nan 0.000 0.539 174 V N 1.490 121.557 119.914 0.254 0.000 2.343 174 V HA -0.145 3.984 4.120 0.015 0.000 0.247 174 V C 2.532 178.754 176.094 0.213 0.000 1.051 174 V CA 2.155 64.576 62.300 0.201 0.000 1.036 174 V CB -0.428 31.488 31.823 0.155 0.000 0.654 174 V HN 0.251 nan 8.190 nan 0.000 0.451 175 D N -1.262 119.252 120.400 0.190 0.000 2.144 175 D HA -0.199 4.450 4.640 0.015 0.000 0.200 175 D C 1.662 178.037 176.300 0.126 0.000 0.978 175 D CA 1.204 55.292 54.000 0.147 0.000 0.833 175 D CB -0.329 40.540 40.800 0.114 0.000 0.961 175 D HN 0.650 nan 8.370 nan 0.000 0.470 176 W N 1.145 122.430 121.300 -0.026 0.000 2.335 176 W HA -0.197 4.471 4.660 0.012 0.000 0.311 176 W C 2.028 178.534 176.519 -0.021 0.000 1.213 176 W CA 1.024 58.315 57.345 -0.091 0.000 1.274 176 W CB -0.479 28.835 29.460 -0.244 0.000 1.148 176 W HN -0.020 nan 8.180 nan 0.000 0.498 177 L N 1.229 122.549 121.223 0.163 0.000 2.017 177 L HA -0.220 4.129 4.340 0.015 0.000 0.208 177 L C 2.762 179.615 176.870 -0.028 0.000 1.073 177 L CA 2.717 57.558 54.840 0.002 0.000 0.745 177 L CB -1.522 40.680 42.059 0.239 0.000 0.894 177 L HN 0.329 nan 8.230 nan 0.000 0.432 178 Q N -0.917 118.958 119.800 0.126 0.000 2.112 178 Q HA -0.306 4.043 4.340 0.015 0.000 0.206 178 Q C 1.911 177.885 176.000 -0.043 0.000 0.987 178 Q CA 2.387 58.271 55.803 0.135 0.000 0.858 178 Q CB -0.257 28.592 28.738 0.185 0.000 0.905 178 Q HN 0.634 nan 8.270 nan 0.000 0.420 179 D N -0.718 119.603 120.400 -0.132 0.000 2.117 179 D HA -0.167 4.482 4.640 0.015 0.000 0.198 179 D C 1.976 178.110 176.300 -0.278 0.000 0.982 179 D CA 1.094 54.980 54.000 -0.191 0.000 0.828 179 D CB 0.116 40.790 40.800 -0.210 0.000 0.967 179 D HN 0.270 nan 8.370 nan 0.000 0.464 180 Q N -0.150 119.371 119.800 -0.465 0.000 2.167 180 Q HA -0.085 4.265 4.340 0.015 0.000 0.202 180 Q C 2.492 178.358 176.000 -0.224 0.000 0.970 180 Q CA 0.681 56.220 55.803 -0.440 0.000 0.855 180 Q CB -0.095 28.215 28.738 -0.713 0.000 0.911 180 Q HN 0.481 nan 8.270 nan 0.000 0.438 181 I N 0.581 121.057 120.570 -0.158 0.000 2.252 181 I HA -0.232 3.947 4.170 0.015 0.000 0.245 181 I C 1.291 177.359 176.117 -0.082 0.000 1.102 181 I CA 0.772 62.023 61.300 -0.083 0.000 1.385 181 I CB 0.050 38.027 38.000 -0.038 0.000 1.064 181 I HN 0.202 nan 8.210 nan 0.000 0.414 182 Q N 0.000 119.746 119.800 -0.091 0.000 2.315 182 Q HA 0.000 4.349 4.340 0.015 0.000 0.214 182 Q CA 0.000 55.757 55.803 -0.076 0.000 1.022 182 Q CB 0.000 28.696 28.738 -0.070 0.000 1.108 182 Q HN 0.000 nan 8.270 nan 0.000 0.481