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 2xp5_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.917 176.870 0.078 0.000 1.165 7 L CA 0.000 54.852 54.840 0.020 0.000 0.813 7 L CB 0.000 42.111 42.059 0.087 0.000 0.961 8 P HA 0.247 nan 4.420 nan 0.000 0.271 8 P C -2.615 174.826 177.300 0.235 0.000 1.244 8 P CA -0.968 62.224 63.100 0.153 0.000 0.793 8 P CB -0.399 31.390 31.700 0.150 0.000 0.984 9 P HA 0.039 nan 4.420 nan 0.000 0.258 9 P C 0.925 178.162 177.300 -0.105 0.000 1.172 9 P CA 1.750 64.869 63.100 0.032 0.000 0.762 9 P CB -0.230 31.476 31.700 0.011 0.000 0.764 10 G N 1.204 109.877 108.800 -0.213 0.000 2.194 10 G HA2 -0.220 3.739 3.960 -0.003 0.000 0.236 10 G HA3 -0.220 3.739 3.960 -0.003 0.000 0.236 10 G C -0.413 174.123 174.900 -0.608 0.000 0.987 10 G CA -0.705 43.981 45.100 -0.690 0.000 0.635 10 G HN 0.415 nan 8.290 nan 0.000 0.520 11 W N 1.737 122.942 121.300 -0.158 0.000 2.390 11 W HA 0.688 5.346 4.660 -0.003 0.000 0.312 11 W C 0.191 176.751 176.519 0.070 0.000 1.123 11 W CA -0.540 56.770 57.345 -0.057 0.000 1.202 11 W CB 1.027 30.468 29.460 -0.033 0.000 1.251 11 W HN -0.014 nan 8.180 nan 0.000 0.511 12 E N 2.378 122.825 120.200 0.411 0.000 2.340 12 E HA 0.232 4.581 4.350 -0.003 0.000 0.273 12 E C -1.252 175.499 176.600 0.251 0.000 0.891 12 E CA -1.342 55.246 56.400 0.314 0.000 0.757 12 E CB 2.318 32.175 29.700 0.263 0.000 1.231 12 E HN 0.323 nan 8.360 nan 0.000 0.439 13 K N 0.944 121.405 120.400 0.102 0.000 2.249 13 K HA 0.598 4.916 4.320 -0.003 0.000 0.280 13 K C -0.818 175.619 176.600 -0.272 0.000 1.033 13 K CA -0.123 56.035 56.287 -0.213 0.000 0.946 13 K CB 0.809 33.218 32.500 -0.151 0.000 1.005 13 K HN 0.602 nan 8.250 nan 0.000 0.469 14 A N 3.665 126.165 122.820 -0.533 0.000 2.524 14 A HA 0.657 4.975 4.320 -0.003 0.000 0.286 14 A C -1.558 175.806 177.584 -0.367 0.000 1.203 14 A CA -0.938 50.799 52.037 -0.499 0.000 0.736 14 A CB 1.438 19.959 19.000 -0.800 0.000 1.322 14 A HN 0.730 nan 8.150 nan 0.000 0.424 15 M N 0.987 120.534 119.600 -0.090 0.000 2.227 15 M HA 0.482 4.960 4.480 -0.003 0.000 0.335 15 M C 0.201 176.716 176.300 0.358 0.000 1.053 15 M CA -0.055 55.319 55.300 0.124 0.000 0.973 15 M CB 1.721 34.364 32.600 0.072 0.000 1.623 15 M HN 0.795 nan 8.290 nan 0.000 0.434 16 S N 2.916 118.891 115.700 0.457 0.000 2.525 16 S HA 0.118 4.586 4.470 -0.003 0.000 0.285 16 S C 1.015 175.728 174.600 0.187 0.000 1.283 16 S CA -0.003 58.395 58.200 0.330 0.000 1.072 16 S CB 0.380 63.853 63.200 0.454 0.000 0.867 16 S HN 0.879 nan 8.310 nan 0.000 0.492 17 R N 3.570 124.138 120.500 0.114 0.000 2.193 17 R HA 0.115 4.453 4.340 -0.003 0.000 0.213 17 R C 1.819 178.156 176.300 0.062 0.000 1.055 17 R CA 1.635 57.778 56.100 0.071 0.000 0.995 17 R CB -0.376 29.947 30.300 0.038 0.000 0.893 17 R HN 0.582 nan 8.270 nan 0.000 0.459 18 S N -0.937 114.809 115.700 0.077 0.000 2.421 18 S HA 0.066 4.535 4.470 -0.003 0.000 0.224 18 S C 1.402 176.046 174.600 0.072 0.000 1.035 18 S CA 0.892 59.134 58.200 0.069 0.000 0.953 18 S CB 0.453 63.694 63.200 0.068 0.000 0.810 18 S HN 0.428 nan 8.310 nan 0.000 0.497 19 S N -0.269 115.497 115.700 0.109 0.000 2.527 19 S HA 0.401 4.869 4.470 -0.003 0.000 0.227 19 S C 1.626 176.266 174.600 0.067 0.000 1.059 19 S CA 0.402 58.642 58.200 0.067 0.000 0.919 19 S CB 0.313 63.538 63.200 0.043 0.000 0.805 19 S HN 0.628 nan 8.310 nan 0.000 0.500 20 G N 2.006 110.872 108.800 0.111 0.000 2.184 20 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.264 20 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.264 20 G C 0.142 175.115 174.900 0.121 0.000 0.975 20 G CA 0.076 45.235 45.100 0.099 0.000 0.642 20 G HN 0.427 nan 8.290 nan 0.000 0.536 21 R N 0.043 120.641 120.500 0.162 0.000 2.438 21 R HA 0.433 4.772 4.340 -0.003 0.000 0.287 21 R C 0.823 177.360 176.300 0.394 0.000 1.077 21 R CA -0.429 55.793 56.100 0.204 0.000 1.034 21 R CB 0.927 31.240 30.300 0.022 0.000 0.993 21 R HN 0.080 nan 8.270 nan 0.000 0.459 22 V N 5.185 125.257 119.914 0.263 0.000 2.763 22 V HA -0.002 4.117 4.120 -0.003 0.000 0.306 22 V C -0.170 176.136 176.094 0.354 0.000 1.059 22 V CA 0.763 63.160 62.300 0.161 0.000 1.138 22 V CB 0.096 31.921 31.823 0.003 0.000 0.940 22 V HN 0.742 nan 8.190 nan 0.000 0.489 23 Y N 3.209 123.453 120.300 -0.094 0.000 2.889 23 Y HA 0.794 5.342 4.550 -0.003 0.000 0.317 23 Y C -1.683 173.978 175.900 -0.399 0.000 1.414 23 Y CA -1.758 56.265 58.100 -0.129 0.000 1.091 23 Y CB 1.515 39.783 38.460 -0.321 0.000 1.358 23 Y HN 0.383 nan 8.280 nan 0.000 0.487 24 Y N 0.880 121.265 120.300 0.143 0.000 2.442 24 Y HA 0.586 5.135 4.550 -0.002 0.000 0.344 24 Y C -1.386 174.833 175.900 0.531 0.000 0.976 24 Y CA -1.101 57.117 58.100 0.197 0.000 1.040 24 Y CB 2.285 40.815 38.460 0.116 0.000 1.228 24 Y HN 0.636 nan 8.280 nan 0.000 0.451 25 F N 3.447 123.643 119.950 0.411 0.000 2.565 25 F HA 0.525 5.051 4.527 -0.002 0.000 0.313 25 F C -1.339 174.437 175.800 -0.041 0.000 1.091 25 F CA -1.019 57.103 58.000 0.203 0.000 0.915 25 F CB 1.558 40.597 39.000 0.064 0.000 1.208 25 F HN 0.484 nan 8.300 nan 0.000 0.453 26 N N 3.543 121.309 118.700 -1.557 0.000 2.443 26 N HA 0.137 4.875 4.740 -0.003 0.000 0.269 26 N C 0.118 174.692 175.510 -1.560 0.000 0.985 26 N CA -0.285 51.790 53.050 -1.625 0.000 0.921 26 N CB 0.813 38.045 38.487 -2.092 0.000 1.195 26 N HN 0.935 nan 8.380 nan 0.000 0.492 27 H N 2.674 121.207 119.070 -0.895 0.000 2.555 27 H HA 0.232 4.786 4.556 -0.002 0.000 0.269 27 H C 1.128 176.286 175.328 -0.283 0.000 0.988 27 H CA 0.615 56.392 56.048 -0.451 0.000 1.178 27 H CB 0.214 29.973 29.762 -0.006 0.000 1.373 27 H HN 0.497 nan 8.280 nan 0.000 0.588 28 I N 0.360 120.602 120.570 -0.547 0.000 2.927 28 I HA -0.038 4.131 4.170 -0.003 0.000 0.268 28 I C 1.794 177.748 176.117 -0.271 0.000 1.153 28 I CA 1.177 62.297 61.300 -0.300 0.000 1.459 28 I CB 0.176 37.988 38.000 -0.313 0.000 1.149 28 I HN 0.469 nan 8.210 nan 0.000 0.443 29 T N -3.702 110.604 114.554 -0.414 0.000 3.023 29 T HA 0.215 4.564 4.350 -0.003 0.000 0.253 29 T C 0.696 175.243 174.700 -0.254 0.000 1.038 29 T CA 0.004 61.921 62.100 -0.306 0.000 0.962 29 T CB -0.379 68.285 68.868 -0.340 0.000 1.018 29 T HN 0.330 nan 8.240 nan 0.000 0.521 30 N N 0.840 119.325 118.700 -0.359 0.000 2.713 30 N HA -0.169 4.569 4.740 -0.003 0.000 0.251 30 N C 0.188 175.624 175.510 -0.123 0.000 1.117 30 N CA 0.120 53.066 53.050 -0.173 0.000 0.770 30 N CB -1.349 37.226 38.487 0.148 0.000 1.137 30 N HN 0.803 nan 8.380 nan 0.000 0.566 31 A N 0.640 123.267 122.820 -0.321 0.000 2.351 31 A HA 0.632 4.951 4.320 -0.003 0.000 0.257 31 A C 0.570 178.161 177.584 0.011 0.000 1.087 31 A CA 0.493 52.459 52.037 -0.119 0.000 0.798 31 A CB 0.601 19.548 19.000 -0.088 0.000 1.033 31 A HN 0.426 nan 8.150 nan 0.000 0.488 32 S N 0.738 116.582 115.700 0.239 0.000 2.548 32 S HA 0.693 5.161 4.470 -0.003 0.000 0.276 32 S C -0.997 173.751 174.600 0.248 0.000 1.129 32 S CA -0.753 57.682 58.200 0.392 0.000 0.931 32 S CB 1.457 64.900 63.200 0.405 0.000 1.068 32 S HN 1.135 nan 8.310 nan 0.000 0.480 33 Q N 0.869 120.847 119.800 0.297 0.000 2.435 33 Q HA 0.425 4.763 4.340 -0.003 0.000 0.282 33 Q C -0.830 175.259 176.000 0.149 0.000 1.020 33 Q CA -1.187 54.687 55.803 0.118 0.000 0.820 33 Q CB 0.535 29.383 28.738 0.183 0.000 1.436 33 Q HN 0.685 nan 8.270 nan 0.000 0.395 34 W N 0.914 122.379 121.300 0.274 0.000 2.379 34 W HA -0.041 4.617 4.660 -0.003 0.000 0.307 34 W C 0.216 176.922 176.519 0.311 0.000 1.200 34 W CA 0.519 58.030 57.345 0.277 0.000 1.297 34 W CB 0.215 29.770 29.460 0.159 0.000 1.140 34 W HN 0.609 nan 8.180 nan 0.000 0.507 35 E N 0.913 121.345 120.200 0.386 0.000 2.392 35 E HA 0.020 4.369 4.350 -0.003 0.000 0.264 35 E C 0.228 176.763 176.600 -0.108 0.000 1.024 35 E CA -0.224 56.271 56.400 0.158 0.000 0.903 35 E CB 0.282 30.016 29.700 0.057 0.000 0.963 35 E HN -0.042 nan 8.360 nan 0.000 0.432 36 R N 4.315 124.606 120.500 -0.347 0.000 2.489 36 R HA 0.091 4.429 4.340 -0.003 0.000 0.287 36 R C -1.952 173.883 176.300 -0.775 0.000 1.053 36 R CA -1.279 54.185 56.100 -1.061 0.000 1.036 36 R CB 0.206 30.067 30.300 -0.730 0.000 0.966 36 R HN 0.359 nan 8.270 nan 0.000 0.432 37 P HA 0.102 nan 4.420 nan 0.000 0.268 37 P C -0.910 176.073 177.300 -0.530 0.000 1.204 37 P CA 0.022 62.579 63.100 -0.905 0.000 0.768 37 P CB 1.444 32.149 31.700 -1.657 0.000 0.842 52 P HA 0.142 nan 4.420 nan 0.000 0.267 52 P C 0.456 177.861 177.300 0.175 0.000 1.200 52 P CA -0.051 63.100 63.100 0.085 0.000 0.772 52 P CB 0.983 32.691 31.700 0.013 0.000 0.855 53 A N 3.144 126.031 122.820 0.112 0.000 1.972 53 A HA -0.090 4.228 4.320 -0.003 0.000 0.219 53 A C 1.132 178.844 177.584 0.214 0.000 1.169 53 A CA 1.138 53.248 52.037 0.121 0.000 0.635 53 A CB -0.233 18.801 19.000 0.058 0.000 0.810 53 A HN 0.646 nan 8.150 nan 0.000 0.446 54 R N -1.685 118.894 120.500 0.131 0.000 2.725 54 R HA 0.533 4.871 4.340 -0.003 0.000 0.277 54 R C -1.356 174.787 176.300 -0.263 0.000 0.987 54 R CA -0.278 55.824 56.100 0.003 0.000 0.901 54 R CB 2.612 32.890 30.300 -0.035 0.000 1.207 54 R HN 0.246 nan 8.270 nan 0.000 0.463 55 V N -1.189 118.344 119.914 -0.635 0.000 3.040 55 V HA 0.691 4.809 4.120 -0.003 0.000 0.312 55 V C -0.896 174.734 176.094 -0.773 0.000 1.115 55 V CA -1.107 60.738 62.300 -0.759 0.000 0.998 55 V CB 2.197 33.364 31.823 -1.093 0.000 1.042 55 V HN 0.755 nan 8.190 nan 0.000 0.433 56 R N 1.019 121.236 120.500 -0.472 0.000 2.494 56 R HA 0.815 5.153 4.340 -0.003 0.000 0.305 56 R C -1.625 174.575 176.300 -0.166 0.000 0.959 56 R CA -0.184 55.749 56.100 -0.279 0.000 0.864 56 R CB 1.587 31.802 30.300 -0.141 0.000 1.159 56 R HN 1.006 nan 8.270 nan 0.000 0.446 57 C N 1.607 120.937 119.300 0.050 0.000 2.797 57 C HA 0.585 5.043 4.460 -0.003 0.000 0.306 57 C C -0.342 174.778 174.990 0.216 0.000 1.207 57 C CA -0.588 58.509 59.018 0.131 0.000 1.507 57 C CB 2.363 30.269 27.740 0.278 0.000 2.028 57 C HN 0.855 nan 8.230 nan 0.000 0.475 58 S N -0.095 115.693 115.700 0.148 0.000 2.681 58 S HA 0.775 5.243 4.470 -0.003 0.000 0.299 58 S C -0.708 174.199 174.600 0.512 0.000 1.113 58 S CA -0.494 57.891 58.200 0.309 0.000 1.013 58 S CB 1.065 64.424 63.200 0.265 0.000 1.076 58 S HN 0.986 nan 8.310 nan 0.000 0.534 59 H N -1.019 118.373 119.070 0.535 0.000 2.990 59 H HA 0.771 5.325 4.556 -0.003 0.000 0.343 59 H C -1.569 174.076 175.328 0.529 0.000 1.270 59 H CA -1.236 55.199 56.048 0.645 0.000 1.118 59 H CB 1.007 31.163 29.762 0.657 0.000 1.861 59 H HN 0.507 nan 8.280 nan 0.000 0.544 60 L N 2.447 123.794 121.223 0.207 0.000 2.376 60 L HA 0.449 4.787 4.340 -0.003 0.000 0.275 60 L C -1.728 175.068 176.870 -0.122 0.000 0.987 60 L CA -1.275 53.486 54.840 -0.133 0.000 0.828 60 L CB 1.561 43.497 42.059 -0.206 0.000 1.249 60 L HN 0.633 nan 8.230 nan 0.000 0.409 61 L N 6.170 127.232 121.223 -0.269 0.000 2.296 61 L HA 0.592 4.931 4.340 -0.003 0.000 0.286 61 L C -1.124 175.664 176.870 -0.137 0.000 1.023 61 L CA -0.180 54.512 54.840 -0.246 0.000 0.812 61 L CB 1.788 43.677 42.059 -0.282 0.000 1.223 61 L HN 0.359 nan 8.230 nan 0.000 0.421 62 V N 5.717 125.556 119.914 -0.125 0.000 2.350 62 V HA 0.434 4.552 4.120 -0.003 0.000 0.285 62 V C 0.190 176.205 176.094 -0.132 0.000 1.014 62 V CA -0.855 61.401 62.300 -0.073 0.000 0.831 62 V CB 1.189 33.011 31.823 -0.001 0.000 1.000 62 V HN 0.711 nan 8.190 nan 0.000 0.433 63 K N 3.270 123.576 120.400 -0.156 0.000 2.126 63 K HA 0.578 4.896 4.320 -0.003 0.000 0.257 63 K C -0.415 176.077 176.600 -0.180 0.000 1.007 63 K CA -0.459 55.682 56.287 -0.243 0.000 0.928 63 K CB 0.876 33.256 32.500 -0.200 0.000 1.013 63 K HN 0.970 nan 8.250 nan 0.000 0.473 64 H N -2.976 116.072 119.070 -0.036 0.000 2.943 64 H HA 0.179 4.733 4.556 -0.003 0.000 0.323 64 H C 0.680 176.000 175.328 -0.013 0.000 1.296 64 H CA -0.658 55.376 56.048 -0.024 0.000 1.155 64 H CB 0.564 30.322 29.762 -0.007 0.000 1.882 64 H HN 0.467 nan 8.280 nan 0.000 0.553 65 S N -1.078 114.750 115.700 0.213 0.000 2.440 65 S HA -0.213 4.255 4.470 -0.003 0.000 0.238 65 S C 1.021 175.720 174.600 0.164 0.000 1.010 65 S CA 1.536 59.814 58.200 0.129 0.000 0.972 65 S CB -0.497 62.750 63.200 0.078 0.000 0.774 65 S HN 0.691 nan 8.310 nan 0.000 0.501 66 Q N 1.126 121.145 119.800 0.365 0.000 2.280 66 Q HA 0.303 4.642 4.340 -0.003 0.000 0.201 66 Q C -0.181 175.936 176.000 0.196 0.000 0.890 66 Q CA -0.270 55.696 55.803 0.271 0.000 0.947 66 Q CB 0.396 29.282 28.738 0.246 0.000 1.081 66 Q HN 0.467 nan 8.270 nan 0.000 0.502 67 S N 1.262 116.922 115.700 -0.067 0.000 2.573 67 S HA -0.030 4.439 4.470 -0.003 0.000 0.277 67 S C 1.394 175.969 174.600 -0.043 0.000 1.346 67 S CA -0.291 57.799 58.200 -0.183 0.000 1.034 67 S CB 0.851 63.859 63.200 -0.320 0.000 0.879 67 S HN 0.454 nan 8.310 nan 0.000 0.528 68 R N 2.621 123.109 120.500 -0.021 0.000 2.117 68 R HA -0.124 4.214 4.340 -0.003 0.000 0.243 68 R C -0.341 175.952 176.300 -0.011 0.000 1.143 68 R CA 1.456 57.556 56.100 0.000 0.000 0.968 68 R CB -0.149 30.158 30.300 0.012 0.000 0.863 68 R HN 0.619 nan 8.270 nan 0.000 0.444 69 R N 1.603 122.085 120.500 -0.030 0.000 2.415 69 R HA 0.327 4.666 4.340 -0.003 0.000 0.292 69 R C -2.401 173.871 176.300 -0.047 0.000 1.295 69 R CA -1.940 54.144 56.100 -0.027 0.000 1.137 69 R CB 1.738 32.029 30.300 -0.017 0.000 1.135 69 R HN 0.116 nan 8.270 nan 0.000 0.560 70 P HA 0.062 nan 4.420 nan 0.000 0.232 70 P C -0.731 176.540 177.300 -0.049 0.000 1.738 70 P CA 0.268 63.336 63.100 -0.053 0.000 0.948 70 P CB 0.432 32.115 31.700 -0.027 0.000 1.943 71 S N -0.071 115.596 115.700 -0.054 0.000 2.533 71 S HA 0.680 5.149 4.470 -0.003 0.000 0.271 71 S C -0.840 173.725 174.600 -0.059 0.000 1.143 71 S CA -0.319 57.852 58.200 -0.048 0.000 0.891 71 S CB 1.246 64.432 63.200 -0.023 0.000 1.105 71 S HN 0.281 nan 8.310 nan 0.000 0.468 72 S N 3.099 118.748 115.700 -0.085 0.000 2.688 72 S HA 0.494 4.962 4.470 -0.003 0.000 0.275 72 S C 0.956 175.513 174.600 -0.070 0.000 1.175 72 S CA -0.750 57.398 58.200 -0.086 0.000 0.818 72 S CB 0.210 63.285 63.200 -0.207 0.000 1.157 72 S HN 1.095 nan 8.310 nan 0.000 0.482 73 W N 1.456 122.746 121.300 -0.017 0.000 2.321 73 W HA -0.174 4.485 4.660 -0.002 0.000 0.285 73 W C 1.065 177.577 176.519 -0.011 0.000 1.213 73 W CA 1.430 58.766 57.345 -0.015 0.000 1.205 73 W CB -0.931 28.517 29.460 -0.020 0.000 1.134 73 W HN 0.724 nan 8.180 nan 0.000 0.549 74 R N 0.371 120.358 120.500 -0.855 0.000 2.210 74 R HA 0.131 4.469 4.340 -0.003 0.000 0.203 74 R C 0.720 176.813 176.300 -0.346 0.000 1.010 74 R CA 0.621 56.217 56.100 -0.839 0.000 1.008 74 R CB 0.021 29.727 30.300 -0.990 0.000 0.923 74 R HN 0.191 nan 8.270 nan 0.000 0.469 75 Q N 0.065 119.717 119.800 -0.246 0.000 2.380 75 Q HA 0.026 4.364 4.340 -0.003 0.000 0.245 75 Q C -0.521 175.421 176.000 -0.096 0.000 0.893 75 Q CA -0.122 55.596 55.803 -0.143 0.000 0.922 75 Q CB 2.072 30.722 28.738 -0.147 0.000 1.432 75 Q HN 0.045 nan 8.270 nan 0.000 0.434 76 E N 2.864 123.031 120.200 -0.055 0.000 2.070 76 E HA -0.165 4.184 4.350 -0.003 0.000 0.197 76 E C -0.105 176.475 176.600 -0.033 0.000 1.004 76 E CA 1.270 57.651 56.400 -0.031 0.000 0.805 76 E CB 0.402 30.093 29.700 -0.015 0.000 0.744 76 E HN 0.285 nan 8.360 nan 0.000 0.451 77 K N 0.613 120.992 120.400 -0.036 0.000 2.450 77 K HA 0.283 4.601 4.320 -0.003 0.000 0.257 77 K C -1.311 175.265 176.600 -0.039 0.000 0.953 77 K CA -0.459 55.810 56.287 -0.030 0.000 0.844 77 K CB 0.918 33.406 32.500 -0.020 0.000 1.103 77 K HN -0.012 nan 8.250 nan 0.000 0.429 78 I N 3.999 124.542 120.570 -0.044 0.000 2.371 78 I HA 0.056 4.225 4.170 -0.003 0.000 0.290 78 I C 1.253 177.358 176.117 -0.020 0.000 1.028 78 I CA 0.134 61.406 61.300 -0.046 0.000 1.345 78 I CB 1.639 39.599 38.000 -0.067 0.000 1.407 78 I HN 0.811 nan 8.210 nan 0.000 0.501 79 T N 2.002 116.547 114.554 -0.015 0.000 2.958 79 T HA 0.131 4.479 4.350 -0.003 0.000 0.256 79 T C 0.774 175.479 174.700 0.008 0.000 0.983 79 T CA -0.566 61.533 62.100 -0.001 0.000 0.924 79 T CB 0.013 68.875 68.868 -0.009 0.000 1.136 79 T HN 0.574 nan 8.240 nan 0.000 0.506 80 R N 2.757 123.259 120.500 0.004 0.000 2.697 80 R HA 0.263 4.601 4.340 -0.003 0.000 0.265 80 R C 0.226 176.552 176.300 0.043 0.000 1.009 80 R CA 0.265 56.370 56.100 0.009 0.000 1.099 80 R CB -0.510 29.788 30.300 -0.003 0.000 0.965 80 R HN 0.290 nan 8.270 nan 0.000 0.428 81 T N -0.930 113.635 114.554 0.019 0.000 2.868 81 T HA 0.083 4.432 4.350 -0.003 0.000 0.292 81 T C 1.121 175.810 174.700 -0.019 0.000 1.028 81 T CA -0.590 61.512 62.100 0.004 0.000 1.059 81 T CB 1.438 70.293 68.868 -0.022 0.000 0.991 81 T HN 0.818 nan 8.240 nan 0.000 0.531 82 K N 0.539 120.833 120.400 -0.176 0.000 2.077 82 K HA -0.284 4.034 4.320 -0.003 0.000 0.213 82 K C 2.113 178.657 176.600 -0.093 0.000 1.051 82 K CA 2.236 58.302 56.287 -0.369 0.000 0.929 82 K CB -0.211 31.955 32.500 -0.556 0.000 0.715 82 K HN 0.873 nan 8.250 nan 0.000 0.451 83 E N 0.133 120.300 120.200 -0.056 0.000 2.152 83 E HA -0.187 4.162 4.350 -0.003 0.000 0.192 83 E C 1.566 178.153 176.600 -0.022 0.000 0.983 83 E CA 1.067 57.457 56.400 -0.018 0.000 0.818 83 E CB 0.147 29.833 29.700 -0.024 0.000 0.758 83 E HN 0.420 nan 8.360 nan 0.000 0.467 84 E N -0.136 120.045 120.200 -0.030 0.000 2.112 84 E HA -0.075 4.274 4.350 -0.003 0.000 0.190 84 E C 1.938 178.504 176.600 -0.056 0.000 0.979 84 E CA 0.666 57.040 56.400 -0.044 0.000 0.814 84 E CB 0.022 29.699 29.700 -0.038 0.000 0.762 84 E HN 0.299 nan 8.360 nan 0.000 0.460 85 A N 1.085 123.893 122.820 -0.021 0.000 1.902 85 A HA -0.180 4.139 4.320 -0.003 0.000 0.217 85 A C 2.127 179.676 177.584 -0.058 0.000 1.181 85 A CA 1.071 53.097 52.037 -0.018 0.000 0.623 85 A CB -0.487 18.569 19.000 0.093 0.000 0.818 85 A HN 0.257 nan 8.150 nan 0.000 0.443 86 L N -0.164 121.043 121.223 -0.027 0.000 2.093 86 L HA -0.086 4.253 4.340 -0.003 0.000 0.208 86 L C 2.191 179.023 176.870 -0.062 0.000 1.085 86 L CA 2.338 57.164 54.840 -0.025 0.000 0.755 86 L CB -0.529 41.578 42.059 0.081 0.000 0.904 86 L HN 0.543 nan 8.230 nan 0.000 0.435 87 E N -0.476 119.679 120.200 -0.076 0.000 2.077 87 E HA -0.223 4.126 4.350 -0.003 0.000 0.193 87 E C 2.228 178.701 176.600 -0.212 0.000 0.989 87 E CA 1.557 57.891 56.400 -0.110 0.000 0.800 87 E CB -0.156 29.485 29.700 -0.098 0.000 0.746 87 E HN 0.567 nan 8.360 nan 0.000 0.452 88 L N 0.836 121.888 121.223 -0.285 0.000 2.012 88 L HA -0.243 4.096 4.340 -0.003 0.000 0.210 88 L C 2.587 179.002 176.870 -0.757 0.000 1.073 88 L CA 0.753 55.252 54.840 -0.568 0.000 0.748 88 L CB -0.421 41.348 42.059 -0.483 0.000 0.891 88 L HN 0.242 nan 8.230 nan 0.000 0.431 89 I N 0.294 120.649 120.570 -0.359 0.000 2.118 89 I HA -0.320 3.849 4.170 -0.003 0.000 0.241 89 I C 2.298 178.361 176.117 -0.090 0.000 1.070 89 I CA 1.653 62.873 61.300 -0.133 0.000 1.327 89 I CB -1.195 36.770 38.000 -0.058 0.000 1.034 89 I HN 0.416 nan 8.210 nan 0.000 0.405 90 N N 1.148 119.789 118.700 -0.099 0.000 2.104 90 N HA -0.132 4.607 4.740 -0.003 0.000 0.190 90 N C 1.951 177.427 175.510 -0.057 0.000 1.024 90 N CA 1.591 54.614 53.050 -0.043 0.000 0.853 90 N CB -0.772 37.695 38.487 -0.033 0.000 1.008 90 N HN 0.439 nan 8.380 nan 0.000 0.424 91 G N -0.067 108.638 108.800 -0.159 0.000 2.440 91 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.218 91 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.218 91 G C 1.396 176.291 174.900 -0.008 0.000 1.154 91 G CA 0.500 45.517 45.100 -0.138 0.000 0.767 91 G HN 0.409 nan 8.290 nan 0.000 0.552 92 Y N 0.079 120.371 120.300 -0.014 0.000 2.293 92 Y HA 0.059 4.607 4.550 -0.003 0.000 0.291 92 Y C 2.751 178.681 175.900 0.051 0.000 1.137 92 Y CA 0.013 58.121 58.100 0.013 0.000 1.202 92 Y CB -0.033 38.431 38.460 0.006 0.000 0.990 92 Y HN 0.119 nan 8.280 nan 0.000 0.537 93 I N 0.080 120.776 120.570 0.211 0.000 2.252 93 I HA -0.310 3.859 4.170 -0.003 0.000 0.245 93 I C 2.258 178.454 176.117 0.132 0.000 1.102 93 I CA 1.315 62.716 61.300 0.168 0.000 1.385 93 I CB -0.330 37.748 38.000 0.129 0.000 1.064 93 I HN 0.324 nan 8.210 nan 0.000 0.414 94 Q N 0.599 120.459 119.800 0.100 0.000 2.084 94 Q HA -0.248 4.090 4.340 -0.003 0.000 0.202 94 Q C 2.186 178.245 176.000 0.098 0.000 0.978 94 Q CA 1.548 57.401 55.803 0.083 0.000 0.844 94 Q CB -0.075 28.696 28.738 0.055 0.000 0.898 94 Q HN 0.455 nan 8.270 nan 0.000 0.426 95 K N 0.281 120.751 120.400 0.117 0.000 2.097 95 K HA -0.077 4.241 4.320 -0.003 0.000 0.205 95 K C 1.982 178.654 176.600 0.120 0.000 1.050 95 K CA 0.898 57.255 56.287 0.118 0.000 0.938 95 K CB 0.006 32.591 32.500 0.142 0.000 0.718 95 K HN 0.157 nan 8.250 nan 0.000 0.442 96 I N 1.229 121.884 120.570 0.142 0.000 2.202 96 I HA -0.288 3.881 4.170 -0.003 0.000 0.242 96 I C 2.103 178.296 176.117 0.126 0.000 1.091 96 I CA 1.381 62.770 61.300 0.148 0.000 1.368 96 I CB -0.110 38.010 38.000 0.200 0.000 1.058 96 I HN 0.086 nan 8.210 nan 0.000 0.410 97 K N 0.461 120.934 120.400 0.121 0.000 2.148 97 K HA -0.108 4.211 4.320 -0.003 0.000 0.204 97 K C 2.175 178.833 176.600 0.097 0.000 1.050 97 K CA 1.656 58.007 56.287 0.107 0.000 0.942 97 K CB -0.160 32.403 32.500 0.105 0.000 0.724 97 K HN 0.377 nan 8.250 nan 0.000 0.446 98 S N -0.349 115.406 115.700 0.091 0.000 2.515 98 S HA 0.005 4.473 4.470 -0.003 0.000 0.231 98 S C 1.526 176.170 174.600 0.073 0.000 0.987 98 S CA 0.749 58.997 58.200 0.080 0.000 0.936 98 S CB -0.085 63.159 63.200 0.073 0.000 0.766 98 S HN 0.447 nan 8.310 nan 0.000 0.528 99 G N 1.207 110.055 108.800 0.079 0.000 2.168 99 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.263 99 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.263 99 G C 0.553 175.493 174.900 0.065 0.000 0.977 99 G CA 0.623 45.766 45.100 0.071 0.000 0.659 99 G HN 0.603 nan 8.290 nan 0.000 0.533 100 E N -0.269 119.972 120.200 0.069 0.000 2.110 100 E HA -0.067 4.282 4.350 -0.003 0.000 0.193 100 E C 0.595 177.236 176.600 0.068 0.000 0.988 100 E CA 1.179 57.618 56.400 0.065 0.000 0.804 100 E CB 0.047 29.788 29.700 0.068 0.000 0.745 100 E HN 0.562 nan 8.360 nan 0.000 0.458 101 E N 0.981 121.228 120.200 0.078 0.000 2.367 101 E HA 0.155 4.503 4.350 -0.003 0.000 0.273 101 E C -1.320 175.326 176.600 0.076 0.000 0.903 101 E CA -0.615 55.828 56.400 0.071 0.000 0.764 101 E CB 1.803 31.552 29.700 0.082 0.000 1.252 101 E HN 0.158 nan 8.360 nan 0.000 0.446 102 D N -0.357 120.081 120.400 0.063 0.000 2.277 102 D HA 0.126 4.764 4.640 -0.003 0.000 0.250 102 D C 0.880 177.237 176.300 0.094 0.000 1.032 102 D CA -0.682 53.375 54.000 0.096 0.000 0.947 102 D CB 0.723 41.580 40.800 0.096 0.000 1.159 102 D HN 0.354 nan 8.370 nan 0.000 0.460 103 F N 0.627 120.594 119.950 0.029 0.000 2.091 103 F HA -0.224 4.302 4.527 -0.002 0.000 0.299 103 F C 1.822 177.624 175.800 0.003 0.000 1.103 103 F CA 1.837 59.852 58.000 0.026 0.000 1.228 103 F CB 0.023 39.048 39.000 0.042 0.000 0.984 103 F HN 0.368 nan 8.300 nan 0.000 0.477 104 E N -0.283 120.011 120.200 0.157 0.000 2.106 104 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 104 E C 2.445 178.984 176.600 -0.101 0.000 0.984 104 E CA 1.345 57.788 56.400 0.072 0.000 0.806 104 E CB -0.497 29.277 29.700 0.123 0.000 0.750 104 E HN 0.380 nan 8.360 nan 0.000 0.458 105 S N -0.123 115.524 115.700 -0.089 0.000 2.368 105 S HA -0.065 4.403 4.470 -0.003 0.000 0.224 105 S C 1.861 176.319 174.600 -0.238 0.000 1.029 105 S CA 0.703 58.824 58.200 -0.131 0.000 0.988 105 S CB -0.188 62.970 63.200 -0.070 0.000 0.838 105 S HN 0.186 nan 8.310 nan 0.000 0.462 106 L N 1.154 122.224 121.223 -0.256 0.000 2.083 106 L HA -0.042 4.296 4.340 -0.003 0.000 0.209 106 L C 3.052 179.662 176.870 -0.434 0.000 1.083 106 L CA 1.192 55.832 54.840 -0.332 0.000 0.752 106 L CB -0.884 40.962 42.059 -0.356 0.000 0.899 106 L HN 0.437 nan 8.230 nan 0.000 0.433 107 A N -0.157 122.350 122.820 -0.521 0.000 1.877 107 A HA -0.201 4.117 4.320 -0.003 0.000 0.216 107 A C 2.534 179.990 177.584 -0.213 0.000 1.186 107 A CA 2.096 53.878 52.037 -0.426 0.000 0.620 107 A CB -0.706 17.986 19.000 -0.513 0.000 0.822 107 A HN 0.370 nan 8.150 nan 0.000 0.443 108 S N -0.130 115.447 115.700 -0.206 0.000 2.365 108 S HA -0.270 4.199 4.470 -0.003 0.000 0.225 108 S C 2.122 176.636 174.600 -0.143 0.000 1.039 108 S CA 1.910 60.013 58.200 -0.162 0.000 1.033 108 S CB -0.390 62.710 63.200 -0.166 0.000 0.887 108 S HN 0.726 nan 8.310 nan 0.000 0.447 109 Q N -0.962 118.622 119.800 -0.359 0.000 2.137 109 Q HA 0.119 4.457 4.340 -0.003 0.000 0.198 109 Q C 1.161 176.865 176.000 -0.494 0.000 0.960 109 Q CA 1.070 56.512 55.803 -0.602 0.000 0.847 109 Q CB -0.005 27.878 28.738 -1.425 0.000 0.915 109 Q HN 0.615 nan 8.270 nan 0.000 0.448 110 F N -1.089 118.829 119.950 -0.054 0.000 2.784 110 F HA 0.232 4.757 4.527 -0.003 0.000 0.323 110 F C 0.848 176.581 175.800 -0.112 0.000 1.085 110 F CA -0.688 57.232 58.000 -0.133 0.000 1.196 110 F CB 0.911 39.734 39.000 -0.294 0.000 1.053 110 F HN -0.212 nan 8.300 nan 0.000 0.578 111 S N 0.974 116.715 115.700 0.068 0.000 2.549 111 S HA 0.002 4.470 4.470 -0.003 0.000 0.283 111 S C 0.793 175.448 174.600 0.092 0.000 1.320 111 S CA -0.347 57.875 58.200 0.036 0.000 1.058 111 S CB 0.361 63.549 63.200 -0.020 0.000 0.882 111 S HN 0.163 nan 8.310 nan 0.000 0.498 112 D N 2.524 122.900 120.400 -0.039 0.000 2.328 112 D HA 0.103 4.741 4.640 -0.003 0.000 0.226 112 D C 0.304 176.632 176.300 0.048 0.000 1.066 112 D CA 0.150 54.078 54.000 -0.119 0.000 0.861 112 D CB -0.069 40.637 40.800 -0.157 0.000 0.912 112 D HN 0.398 nan 8.370 nan 0.000 0.521 113 C N 0.875 120.265 119.300 0.149 0.000 2.365 113 C HA 0.283 4.741 4.460 -0.003 0.000 0.349 113 C C 2.192 177.363 174.990 0.302 0.000 1.191 113 C CA -0.392 58.741 59.018 0.192 0.000 2.114 113 C CB 1.035 28.863 27.740 0.147 0.000 2.367 113 C HN 0.290 nan 8.230 nan 0.000 0.530 114 S N 2.032 117.858 115.700 0.209 0.000 2.481 114 S HA -0.128 4.341 4.470 -0.003 0.000 0.231 114 S C 1.531 176.115 174.600 -0.027 0.000 0.996 114 S CA 1.187 59.419 58.200 0.052 0.000 0.942 114 S CB -0.586 62.630 63.200 0.028 0.000 0.768 114 S HN 1.155 nan 8.310 nan 0.000 0.520 115 S N 1.959 117.700 115.700 0.068 0.000 2.537 115 S HA 0.140 4.608 4.470 -0.003 0.000 0.240 115 S C 1.880 176.498 174.600 0.029 0.000 0.981 115 S CA 0.509 58.751 58.200 0.070 0.000 0.948 115 S CB -0.694 62.616 63.200 0.182 0.000 0.759 115 S HN 0.715 nan 8.310 nan 0.000 0.531 116 A N 2.636 125.457 122.820 0.002 0.000 1.948 116 A HA -0.146 4.172 4.320 -0.003 0.000 0.220 116 A C 2.167 179.652 177.584 -0.166 0.000 1.177 116 A CA 1.528 53.540 52.037 -0.040 0.000 0.636 116 A CB -0.459 18.591 19.000 0.083 0.000 0.815 116 A HN 0.415 nan 8.150 nan 0.000 0.449 117 K N -0.216 120.027 120.400 -0.262 0.000 2.362 117 K HA 0.075 4.394 4.320 -0.003 0.000 0.200 117 K C 1.226 177.745 176.600 -0.135 0.000 1.046 117 K CA 1.036 57.166 56.287 -0.262 0.000 0.952 117 K CB -0.567 31.761 32.500 -0.287 0.000 0.753 117 K HN 0.459 nan 8.250 nan 0.000 0.466 118 A N 0.796 123.573 122.820 -0.072 0.000 2.708 118 A HA 0.248 4.567 4.320 -0.003 0.000 0.293 118 A C -0.117 177.483 177.584 0.026 0.000 1.303 118 A CA -0.427 51.599 52.037 -0.017 0.000 0.949 118 A CB -0.242 18.764 19.000 0.009 0.000 1.121 118 A HN 0.295 nan 8.150 nan 0.000 0.542 119 R N -1.550 118.951 120.500 0.002 0.000 3.641 119 R HA -0.241 4.097 4.340 -0.003 0.000 0.286 119 R C 1.109 177.496 176.300 0.144 0.000 1.153 119 R CA 0.857 56.979 56.100 0.037 0.000 0.775 119 R CB -2.259 28.080 30.300 0.064 0.000 1.215 119 R HN 1.725 nan 8.270 nan 0.000 0.474 120 G N -0.118 108.763 108.800 0.136 0.000 2.176 120 G HA2 -0.357 3.602 3.960 -0.003 0.000 0.253 120 G HA3 -0.357 3.602 3.960 -0.003 0.000 0.253 120 G C -0.173 174.932 174.900 0.343 0.000 0.979 120 G CA 0.175 45.435 45.100 0.267 0.000 0.641 120 G HN 0.558 nan 8.290 nan 0.000 0.530 121 D N 0.226 120.763 120.400 0.228 0.000 2.383 121 D HA 0.412 5.051 4.640 -0.003 0.000 0.252 121 D C 1.558 177.961 176.300 0.172 0.000 1.166 121 D CA -0.172 53.942 54.000 0.190 0.000 0.879 121 D CB 0.345 41.216 40.800 0.118 0.000 1.164 121 D HN 0.153 nan 8.370 nan 0.000 0.462 122 L N 3.147 124.485 121.223 0.192 0.000 2.616 122 L HA 0.348 4.687 4.340 -0.003 0.000 0.229 122 L C 1.491 178.461 176.870 0.167 0.000 1.110 122 L CA 0.176 55.109 54.840 0.155 0.000 0.884 122 L CB -0.641 41.494 42.059 0.127 0.000 1.115 122 L HN 0.759 nan 8.230 nan 0.000 0.481 123 G N 0.638 109.528 108.800 0.149 0.000 2.750 123 G HA2 -0.148 3.811 3.960 -0.003 0.000 0.228 123 G HA3 -0.148 3.811 3.960 -0.003 0.000 0.228 123 G C -0.179 174.807 174.900 0.142 0.000 1.367 123 G CA -0.424 44.746 45.100 0.117 0.000 0.871 123 G HN 0.414 nan 8.290 nan 0.000 0.560 124 A N -0.327 122.530 122.820 0.061 0.000 2.316 124 A HA 0.944 5.262 4.320 -0.003 0.000 0.284 124 A C -0.124 177.498 177.584 0.063 0.000 1.115 124 A CA 0.743 52.744 52.037 -0.061 0.000 0.812 124 A CB 0.276 19.232 19.000 -0.074 0.000 1.064 124 A HN 2.130 nan 8.150 nan 0.000 0.489 125 F N -0.039 119.940 119.950 0.048 0.000 2.645 125 F HA 0.768 5.294 4.527 -0.001 0.000 0.310 125 F C 0.026 175.950 175.800 0.207 0.000 1.102 125 F CA -0.581 57.481 58.000 0.103 0.000 0.952 125 F CB 1.061 40.125 39.000 0.107 0.000 1.326 125 F HN 0.616 nan 8.300 nan 0.000 0.456 126 S N 0.425 116.366 115.700 0.402 0.000 2.766 126 S HA 0.671 5.139 4.470 -0.003 0.000 0.307 126 S C -0.455 174.372 174.600 0.378 0.000 1.121 126 S CA -1.255 57.174 58.200 0.383 0.000 0.980 126 S CB 1.438 64.744 63.200 0.178 0.000 1.159 126 S HN 0.806 nan 8.310 nan 0.000 0.546 127 R N -0.279 120.223 120.500 0.005 0.000 2.694 127 R HA 0.434 4.772 4.340 -0.003 0.000 0.268 127 R C 1.227 177.519 176.300 -0.013 0.000 1.061 127 R CA 0.917 56.929 56.100 -0.147 0.000 1.133 127 R CB -0.094 29.953 30.300 -0.422 0.000 1.020 127 R HN 1.285 nan 8.270 nan 0.000 0.475 128 G N 0.950 109.750 108.800 0.001 0.000 2.157 128 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.239 128 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.239 128 G C 0.548 175.469 174.900 0.035 0.000 0.982 128 G CA 0.328 45.436 45.100 0.012 0.000 0.650 128 G HN 0.651 nan 8.290 nan 0.000 0.527 129 Q N -1.200 118.640 119.800 0.067 0.000 2.477 129 Q HA 0.398 4.737 4.340 -0.003 0.000 0.252 129 Q C 1.317 177.287 176.000 -0.051 0.000 0.869 129 Q CA 0.233 56.053 55.803 0.028 0.000 0.969 129 Q CB 0.370 29.152 28.738 0.073 0.000 1.144 129 Q HN 0.483 nan 8.270 nan 0.000 0.577 130 M N 1.133 120.688 119.600 -0.075 0.000 2.471 130 M HA 0.257 4.736 4.480 -0.003 0.000 0.309 130 M C -0.082 176.183 176.300 -0.058 0.000 1.186 130 M CA -0.316 54.880 55.300 -0.174 0.000 1.008 130 M CB 0.773 33.199 32.600 -0.290 0.000 1.551 130 M HN 0.067 nan 8.290 nan 0.000 0.477 131 Q N 0.819 120.576 119.800 -0.071 0.000 2.310 131 Q HA -0.135 4.204 4.340 -0.003 0.000 0.315 131 Q C 0.729 176.774 176.000 0.074 0.000 1.081 131 Q CA 0.421 56.232 55.803 0.013 0.000 0.981 131 Q CB 0.499 29.253 28.738 0.027 0.000 1.184 131 Q HN 0.431 nan 8.270 nan 0.000 0.389 132 K N 4.067 124.505 120.400 0.064 0.000 2.063 132 K HA -0.148 4.170 4.320 -0.003 0.000 0.208 132 K C -1.050 175.603 176.600 0.087 0.000 1.048 132 K CA 1.738 58.065 56.287 0.068 0.000 0.928 132 K CB -0.842 31.684 32.500 0.044 0.000 0.713 132 K HN 0.404 nan 8.250 nan 0.000 0.442 133 P HA -0.093 nan 4.420 nan 0.000 0.217 133 P C 1.087 178.427 177.300 0.067 0.000 1.150 133 P CA 0.922 64.079 63.100 0.094 0.000 0.832 133 P CB -0.095 31.687 31.700 0.137 0.000 0.787 134 F N 1.298 121.208 119.950 -0.066 0.000 2.095 134 F HA -0.189 4.336 4.527 -0.003 0.000 0.298 134 F C 2.395 178.175 175.800 -0.033 0.000 1.104 134 F CA 1.770 59.675 58.000 -0.159 0.000 1.232 134 F CB -0.405 38.396 39.000 -0.332 0.000 0.987 134 F HN -0.090 nan 8.300 nan 0.000 0.475 135 E N -0.128 120.208 120.200 0.227 0.000 2.047 135 E HA -0.238 4.110 4.350 -0.003 0.000 0.191 135 E C 1.791 178.579 176.600 0.313 0.000 0.987 135 E CA 1.669 58.277 56.400 0.347 0.000 0.799 135 E CB -0.288 29.579 29.700 0.279 0.000 0.752 135 E HN 0.384 nan 8.360 nan 0.000 0.449 136 D N 0.516 121.000 120.400 0.141 0.000 2.097 136 D HA -0.139 4.499 4.640 -0.003 0.000 0.195 136 D C 1.901 178.227 176.300 0.043 0.000 0.989 136 D CA 1.466 55.523 54.000 0.094 0.000 0.827 136 D CB -0.384 40.437 40.800 0.035 0.000 0.966 136 D HN 0.323 nan 8.370 nan 0.000 0.456 137 A N 0.678 123.469 122.820 -0.048 0.000 1.908 137 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 137 A C 2.470 179.968 177.584 -0.142 0.000 1.181 137 A CA 2.025 53.978 52.037 -0.140 0.000 0.627 137 A CB -0.603 18.268 19.000 -0.215 0.000 0.818 137 A HN 0.172 nan 8.150 nan 0.000 0.445 138 S N -0.823 114.796 115.700 -0.135 0.000 2.368 138 S HA -0.107 4.361 4.470 -0.003 0.000 0.225 138 S C 1.473 175.955 174.600 -0.197 0.000 1.030 138 S CA 1.468 59.581 58.200 -0.146 0.000 0.999 138 S CB -0.523 62.722 63.200 0.075 0.000 0.844 138 S HN 0.551 nan 8.310 nan 0.000 0.459 139 F N 1.250 121.181 119.950 -0.032 0.000 2.604 139 F HA 0.161 4.687 4.527 -0.003 0.000 0.298 139 F C 2.109 177.874 175.800 -0.059 0.000 1.131 139 F CA 0.510 58.484 58.000 -0.043 0.000 1.457 139 F CB -0.186 38.808 39.000 -0.011 0.000 1.095 139 F HN 0.197 nan 8.300 nan 0.000 0.574 140 A N -0.600 122.243 122.820 0.039 0.000 2.252 140 A HA 0.290 4.609 4.320 -0.003 0.000 0.213 140 A C 0.831 178.388 177.584 -0.046 0.000 1.188 140 A CA -0.128 51.893 52.037 -0.026 0.000 0.863 140 A CB -0.299 18.633 19.000 -0.114 0.000 0.893 140 A HN 0.147 nan 8.150 nan 0.000 0.495 141 L N 0.626 121.802 121.223 -0.078 0.000 2.417 141 L HA 0.373 4.712 4.340 -0.003 0.000 0.268 141 L C 0.617 177.456 176.870 -0.050 0.000 1.158 141 L CA -0.526 54.279 54.840 -0.058 0.000 0.819 141 L CB 0.665 42.660 42.059 -0.106 0.000 1.112 141 L HN 0.225 nan 8.230 nan 0.000 0.458 142 R N 0.161 120.656 120.500 -0.010 0.000 2.553 142 R HA 0.336 4.674 4.340 -0.003 0.000 0.263 142 R C -0.372 175.889 176.300 -0.064 0.000 1.066 142 R CA -0.490 55.589 56.100 -0.035 0.000 1.135 142 R CB 0.824 31.119 30.300 -0.009 0.000 1.148 142 R HN 0.507 nan 8.270 nan 0.000 0.558 143 T N 0.908 115.417 114.554 -0.075 0.000 2.908 143 T HA 0.266 4.614 4.350 -0.003 0.000 0.301 143 T C 1.167 175.826 174.700 -0.068 0.000 1.019 143 T CA 1.355 63.404 62.100 -0.086 0.000 1.152 143 T CB 0.500 69.322 68.868 -0.077 0.000 0.966 143 T HN 0.796 nan 8.240 nan 0.000 0.540 144 G N 3.028 111.781 108.800 -0.078 0.000 2.258 144 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.233 144 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.233 144 G C -0.016 174.850 174.900 -0.057 0.000 1.006 144 G CA -0.185 44.878 45.100 -0.062 0.000 0.620 144 G HN 0.669 nan 8.290 nan 0.000 0.511 145 E N 0.174 120.343 120.200 -0.052 0.000 2.283 145 E HA 0.673 5.022 4.350 -0.003 0.000 0.267 145 E C 0.008 176.576 176.600 -0.053 0.000 1.045 145 E CA -0.513 55.875 56.400 -0.020 0.000 0.884 145 E CB 1.351 31.066 29.700 0.024 0.000 1.106 145 E HN 0.331 nan 8.360 nan 0.000 0.408 146 M N 1.678 121.265 119.600 -0.020 0.000 2.456 146 M HA 0.259 4.737 4.480 -0.003 0.000 0.324 146 M C -0.363 175.934 176.300 -0.004 0.000 1.124 146 M CA -0.495 54.785 55.300 -0.033 0.000 0.959 146 M CB 1.622 34.225 32.600 0.004 0.000 1.692 146 M HN 0.620 nan 8.290 nan 0.000 0.444 147 S N 2.697 118.384 115.700 -0.022 0.000 2.624 147 S HA 0.695 5.163 4.470 -0.003 0.000 0.263 147 S C 0.367 174.983 174.600 0.026 0.000 1.287 147 S CA -0.356 57.823 58.200 -0.035 0.000 0.990 147 S CB 1.023 64.185 63.200 -0.064 0.000 0.950 147 S HN 0.861 nan 8.310 nan 0.000 0.561 148 G N -0.065 108.746 108.800 0.019 0.000 2.504 148 G HA2 0.532 4.491 3.960 -0.003 0.000 0.257 148 G HA3 0.532 4.491 3.960 -0.003 0.000 0.257 148 G C -2.931 172.019 174.900 0.085 0.000 1.451 148 G CA -1.720 43.428 45.100 0.079 0.000 1.059 148 G HN 0.608 nan 8.290 nan 0.000 0.550 149 P HA 0.319 nan 4.420 nan 0.000 0.271 149 P C -0.708 176.621 177.300 0.049 0.000 1.226 149 P CA -0.132 62.975 63.100 0.013 0.000 0.765 149 P CB 1.322 33.008 31.700 -0.023 0.000 0.835 150 V N 5.345 125.268 119.914 0.016 0.000 2.487 150 V HA 0.404 4.522 4.120 -0.003 0.000 0.298 150 V C -0.345 175.848 176.094 0.165 0.000 1.028 150 V CA -0.399 61.994 62.300 0.154 0.000 0.860 150 V CB 0.951 32.831 31.823 0.095 0.000 0.991 150 V HN 0.325 nan 8.190 nan 0.000 0.427 151 F N 3.117 123.200 119.950 0.222 0.000 2.420 151 F HA 0.739 5.264 4.527 -0.003 0.000 0.342 151 F C 0.751 176.705 175.800 0.256 0.000 1.113 151 F CA -0.260 57.886 58.000 0.244 0.000 1.059 151 F CB 2.129 41.226 39.000 0.163 0.000 1.128 151 F HN 0.616 nan 8.300 nan 0.000 0.475 152 T N -2.264 112.553 114.554 0.439 0.000 2.804 152 T HA 0.287 4.635 4.350 -0.003 0.000 0.290 152 T C 0.386 175.245 174.700 0.265 0.000 1.099 152 T CA -0.824 61.475 62.100 0.332 0.000 1.011 152 T CB 1.426 70.515 68.868 0.368 0.000 1.291 152 T HN 0.340 nan 8.240 nan 0.000 0.523 153 D N 0.667 121.177 120.400 0.184 0.000 2.265 153 D HA -0.049 4.590 4.640 -0.003 0.000 0.208 153 D C 2.032 178.376 176.300 0.075 0.000 0.977 153 D CA 1.146 55.222 54.000 0.126 0.000 0.871 153 D CB -0.261 40.590 40.800 0.086 0.000 0.925 153 D HN 0.497 nan 8.370 nan 0.000 0.485 154 S N -0.583 115.173 115.700 0.094 0.000 2.406 154 S HA 0.231 4.699 4.470 -0.003 0.000 0.228 154 S C 1.342 175.864 174.600 -0.130 0.000 1.020 154 S CA 0.790 58.994 58.200 0.006 0.000 0.965 154 S CB 0.523 63.766 63.200 0.071 0.000 0.798 154 S HN 0.538 nan 8.310 nan 0.000 0.488 155 G N 0.373 109.112 108.800 -0.102 0.000 2.347 155 G HA2 0.200 4.159 3.960 -0.003 0.000 0.224 155 G HA3 0.200 4.159 3.960 -0.003 0.000 0.224 155 G C -1.723 173.107 174.900 -0.117 0.000 1.318 155 G CA -0.975 43.983 45.100 -0.237 0.000 1.016 155 G HN 0.181 nan 8.290 nan 0.000 0.469 156 I N 1.769 122.221 120.570 -0.197 0.000 2.377 156 I HA 0.473 4.641 4.170 -0.003 0.000 0.293 156 I C -0.242 175.738 176.117 -0.228 0.000 0.987 156 I CA -0.816 60.329 61.300 -0.258 0.000 1.185 156 I CB 1.717 39.497 38.000 -0.366 0.000 1.341 156 I HN 0.392 nan 8.210 nan 0.000 0.455 157 H N 6.125 125.204 119.070 0.015 0.000 2.569 157 H HA 0.574 5.128 4.556 -0.003 0.000 0.357 157 H C -0.815 174.598 175.328 0.143 0.000 1.153 157 H CA -0.715 55.442 56.048 0.182 0.000 1.193 157 H CB 2.657 32.661 29.762 0.404 0.000 1.602 157 H HN 0.357 nan 8.280 nan 0.000 0.523 158 I N 3.463 124.241 120.570 0.347 0.000 2.354 158 I HA 0.267 4.435 4.170 -0.003 0.000 0.292 158 I C -0.083 176.279 176.117 0.408 0.000 0.989 158 I CA -0.357 61.139 61.300 0.326 0.000 1.188 158 I CB 1.311 39.531 38.000 0.367 0.000 1.342 158 I HN 0.254 nan 8.210 nan 0.000 0.457 159 I N 6.585 127.274 120.570 0.198 0.000 2.474 159 I HA 0.405 4.574 4.170 -0.003 0.000 0.294 159 I C -0.977 175.085 176.117 -0.092 0.000 1.005 159 I CA -0.860 60.488 61.300 0.080 0.000 1.113 159 I CB 2.169 40.047 38.000 -0.203 0.000 1.289 159 I HN 0.326 nan 8.210 nan 0.000 0.436 160 L N 6.558 127.628 121.223 -0.254 0.000 2.349 160 L HA 0.476 4.815 4.340 -0.003 0.000 0.278 160 L C -0.255 176.470 176.870 -0.242 0.000 0.996 160 L CA -0.324 54.276 54.840 -0.401 0.000 0.825 160 L CB 1.331 42.858 42.059 -0.886 0.000 1.243 160 L HN 0.555 nan 8.230 nan 0.000 0.412 161 R N 2.374 122.760 120.500 -0.189 0.000 2.234 161 R HA 0.304 4.643 4.340 -0.003 0.000 0.324 161 R C 0.368 176.575 176.300 -0.154 0.000 1.054 161 R CA 0.658 56.656 56.100 -0.170 0.000 0.912 161 R CB 0.866 31.055 30.300 -0.185 0.000 1.030 161 R HN 0.891 nan 8.270 nan 0.000 0.455 162 T N -0.069 114.402 114.554 -0.139 0.000 3.015 162 T HA 0.219 4.567 4.350 -0.003 0.000 0.250 162 T C 0.214 174.851 174.700 -0.104 0.000 1.057 162 T CA 0.118 62.153 62.100 -0.109 0.000 1.066 162 T CB 0.337 69.157 68.868 -0.079 0.000 0.959 162 T HN 0.665 nan 8.240 nan 0.000 0.488 163 E N 0.000 120.118 120.200 -0.136 0.000 2.725 163 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 163 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 163 E CB 0.000 29.632 29.700 -0.114 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440