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 1a4b_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcEATIESN DAMQYDLKEM VVDKScKQFT VHLKHVGKMA KSAMGHNWVL DATA SEQUENCE TKEADKEGVA TDGMNAGLAQ DYVKAGDTRV IAHTKVIGGG ESDSVTFDVS DATA SEQUENCE KLTPGEAYAY FCSFPGHWAM HKGTLKLSN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.561 177.584 -0.038 0.000 1.274 1 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 2 Q N -1.378 118.413 119.800 -0.016 0.000 2.616 2 Q HA -0.396 nan 4.340 nan 0.000 0.431 2 Q C -0.390 175.625 176.000 0.025 0.000 1.284 2 Q CA 2.106 57.907 55.803 -0.002 0.000 0.953 2 Q CB -1.634 27.093 28.738 -0.018 0.000 1.396 2 Q HN 0.324 8.589 8.270 -0.008 0.000 1.026 3 c N 3.008 121.586 118.600 -0.037 0.000 2.814 3 c HA 0.345 nan 4.570 nan 0.000 0.242 3 c C -1.557 172.212 174.090 -0.535 0.000 1.704 3 c CA -1.234 55.088 56.329 -0.013 0.000 1.608 3 c CB -1.004 41.516 42.510 0.017 0.000 2.939 3 c HN -0.059 8.115 8.230 -0.092 0.000 0.512 4 E N 0.300 120.178 120.200 -0.537 0.000 2.356 4 E HA 0.625 nan 4.350 nan 0.000 0.275 4 E C -1.989 174.324 176.600 -0.478 0.000 0.904 4 E CA -0.725 55.229 56.400 -0.745 0.000 0.757 4 E CB 4.419 33.914 29.700 -0.342 0.000 1.232 4 E HN -0.144 8.017 8.360 -0.234 0.058 0.442 5 A N 1.795 124.309 122.820 -0.510 0.000 2.486 5 A HA 0.392 nan 4.320 nan 0.000 0.300 5 A C -2.340 175.135 177.584 -0.181 0.000 1.048 5 A CA -0.673 51.256 52.037 -0.181 0.000 0.696 5 A CB 3.113 22.107 19.000 -0.011 0.000 1.278 5 A HN 0.498 8.179 8.150 -0.781 0.000 0.405 6 T N 3.429 117.948 114.554 -0.057 0.000 2.859 6 T HA 0.726 nan 4.350 nan 0.000 0.281 6 T C -1.331 173.330 174.700 -0.064 0.000 1.005 6 T CA -0.648 61.434 62.100 -0.031 0.000 1.025 6 T CB 1.013 69.891 68.868 0.016 0.000 0.977 6 T HN 0.020 8.243 8.240 -0.027 0.000 0.458 7 I N 5.190 125.709 120.570 -0.085 0.000 2.686 7 I HA 0.554 nan 4.170 nan 0.000 0.295 7 I C -2.642 173.513 176.117 0.063 0.000 1.114 7 I CA -1.802 59.472 61.300 -0.044 0.000 1.038 7 I CB 3.832 41.699 38.000 -0.222 0.000 1.238 7 I HN 0.812 8.971 8.210 -0.085 0.000 0.420 8 E N 6.118 126.406 120.200 0.146 0.000 2.256 8 E HA 0.707 nan 4.350 nan 0.000 0.267 8 E C -1.711 175.013 176.600 0.206 0.000 0.892 8 E CA -2.008 54.483 56.400 0.152 0.000 0.775 8 E CB 3.885 33.644 29.700 0.098 0.000 1.207 8 E HN 0.388 9.155 8.360 0.176 -0.301 0.420 9 S N 1.327 117.083 115.700 0.093 0.000 2.599 9 S HA 0.791 nan 4.470 nan 0.000 0.294 9 S C -1.975 172.497 174.600 -0.213 0.000 1.094 9 S CA -0.985 57.123 58.200 -0.154 0.000 0.931 9 S CB 2.440 65.447 63.200 -0.322 0.000 1.093 9 S HN 0.663 9.034 8.310 0.101 0.000 0.488 10 N N 1.319 119.850 118.700 -0.281 0.000 3.513 10 N HA 0.168 nan 4.740 nan 0.000 0.351 10 N C -1.648 173.852 175.510 -0.016 0.000 1.624 10 N CA -1.175 51.827 53.050 -0.080 0.000 0.712 10 N CB 1.743 40.211 38.487 -0.032 0.000 2.106 10 N HN 0.127 8.249 8.380 -0.430 0.000 0.649 11 D N 0.414 120.857 120.400 0.071 0.000 2.519 11 D HA 0.057 nan 4.640 nan 0.000 0.238 11 D C -1.084 175.217 176.300 0.001 0.000 1.192 11 D CA 0.371 54.426 54.000 0.092 0.000 0.835 11 D CB -1.361 39.493 40.800 0.091 0.000 0.975 11 D HN 0.073 8.475 8.370 0.054 0.000 0.490 12 A N -1.330 121.447 122.820 -0.072 0.000 2.475 12 A HA 0.391 nan 4.320 nan 0.000 0.281 12 A C -1.443 175.968 177.584 -0.288 0.000 1.263 12 A CA -1.173 50.777 52.037 -0.144 0.000 0.776 12 A CB 2.755 21.674 19.000 -0.135 0.000 1.347 12 A HN -0.587 7.574 8.150 -0.102 -0.072 0.443 13 M N 0.812 120.199 119.600 -0.356 0.000 3.462 13 M HA 0.071 nan 4.480 nan 0.000 0.219 13 M C -1.609 174.290 176.300 -0.668 0.000 1.207 13 M CA -0.473 54.480 55.300 -0.578 0.000 1.284 13 M CB -0.709 31.627 32.600 -0.440 0.000 1.160 13 M HN 0.139 8.271 8.290 -0.264 0.000 0.598 14 Q N -3.817 115.525 119.800 -0.764 0.000 2.435 14 Q HA 0.154 nan 4.340 nan 0.000 0.282 14 Q C -1.618 174.216 176.000 -0.276 0.000 1.020 14 Q CA -1.515 54.041 55.803 -0.412 0.000 0.820 14 Q CB 2.651 31.311 28.738 -0.130 0.000 1.436 14 Q HN -0.780 6.971 8.270 -0.789 0.045 0.395 15 Y N 0.236 120.677 120.300 0.235 0.000 2.301 15 Y HA 0.000 nan 4.550 nan 0.000 0.328 15 Y C 0.675 176.655 175.900 0.133 0.000 1.242 15 Y CA 0.344 58.585 58.100 0.235 0.000 1.323 15 Y CB 0.933 39.602 38.460 0.348 0.000 1.266 15 Y HN 0.183 8.627 8.280 0.274 0.000 0.527 16 D N -0.220 120.347 120.400 0.279 0.000 2.312 16 D HA -0.165 nan 4.640 nan 0.000 0.211 16 D C -0.571 175.842 176.300 0.189 0.000 0.964 16 D CA 1.721 55.824 54.000 0.173 0.000 0.877 16 D CB 0.277 41.148 40.800 0.119 0.000 0.924 16 D HN 0.483 9.028 8.370 0.290 0.000 0.515 17 L N -0.831 120.544 121.223 0.254 0.000 2.305 17 L HA 0.236 nan 4.340 nan 0.000 0.284 17 L C -0.690 176.385 176.870 0.342 0.000 1.013 17 L CA -0.807 54.173 54.840 0.233 0.000 0.819 17 L CB 1.206 43.371 42.059 0.176 0.000 1.227 17 L HN -0.395 7.992 8.230 0.347 0.051 0.417 18 K N -0.041 120.515 120.400 0.260 0.000 2.356 18 K HA -0.004 nan 4.320 nan 0.000 0.195 18 K C -0.498 176.230 176.600 0.213 0.000 1.037 18 K CA 0.616 57.039 56.287 0.226 0.000 1.014 18 K CB 0.980 33.558 32.500 0.129 0.000 0.815 18 K HN 0.335 8.702 8.250 0.195 0.000 0.507 19 E N -1.884 118.467 120.200 0.252 0.000 2.293 19 E HA 0.563 nan 4.350 nan 0.000 0.270 19 E C -1.386 175.380 176.600 0.276 0.000 0.879 19 E CA -0.877 55.665 56.400 0.238 0.000 0.756 19 E CB 2.970 32.754 29.700 0.140 0.000 1.208 19 E HN -0.603 7.858 8.360 0.235 0.040 0.428 20 M N 2.265 122.049 119.600 0.306 0.000 2.393 20 M HA 0.324 nan 4.480 nan 0.000 0.299 20 M C -2.203 174.172 176.300 0.126 0.000 1.103 20 M CA -0.681 54.742 55.300 0.205 0.000 0.910 20 M CB 4.183 36.898 32.600 0.193 0.000 1.659 20 M HN 0.520 9.012 8.290 0.337 0.000 0.445 21 V N 3.871 123.819 119.914 0.057 0.000 2.540 21 V HA 0.575 nan 4.120 nan 0.000 0.302 21 V C -1.008 175.007 176.094 -0.131 0.000 1.035 21 V CA -1.201 61.097 62.300 -0.003 0.000 0.873 21 V CB 2.243 34.084 31.823 0.031 0.000 0.992 21 V HN 0.020 8.257 8.190 0.079 0.000 0.428 22 V N 7.641 127.405 119.914 -0.250 0.000 2.350 22 V HA 0.226 nan 4.120 nan 0.000 0.276 22 V C -0.960 175.044 176.094 -0.149 0.000 1.028 22 V CA -1.305 60.724 62.300 -0.451 0.000 0.860 22 V CB 1.448 32.899 31.823 -0.621 0.000 0.990 22 V HN 0.753 8.855 8.190 -0.147 0.000 0.453 23 D N 6.140 126.513 120.400 -0.045 0.000 2.443 23 D HA -0.112 nan 4.640 nan 0.000 0.239 23 D C 0.764 177.058 176.300 -0.009 0.000 1.136 23 D CA 0.963 54.963 54.000 0.001 0.000 0.879 23 D CB 1.113 41.936 40.800 0.039 0.000 1.195 23 D HN 0.406 8.784 8.370 0.012 0.000 0.443 24 K N 6.388 126.787 120.400 -0.001 0.000 2.504 24 K HA -0.183 nan 4.320 nan 0.000 0.195 24 K C 0.646 177.248 176.600 0.002 0.000 1.036 24 K CA 2.122 58.409 56.287 -0.000 0.000 0.984 24 K CB 0.001 32.505 32.500 0.007 0.000 0.788 24 K HN -0.009 8.243 8.250 0.004 0.000 0.488 25 S N -1.764 113.940 115.700 0.007 0.000 2.522 25 S HA -0.087 nan 4.470 nan 0.000 0.227 25 S C 0.461 175.063 174.600 0.003 0.000 0.986 25 S CA 1.234 59.437 58.200 0.006 0.000 0.929 25 S CB 0.420 63.625 63.200 0.009 0.000 0.769 25 S HN -0.387 8.220 8.310 0.011 -0.290 0.529 26 c N 3.921 122.526 118.600 0.007 0.000 2.566 26 c HA 0.035 nan 4.570 nan 0.000 0.393 26 c C 0.311 174.387 174.090 -0.024 0.000 1.309 26 c CA 1.507 57.839 56.329 0.005 0.000 1.801 26 c CB -0.246 42.296 42.510 0.053 0.000 2.493 26 c HN -0.297 7.778 8.230 0.009 0.161 0.575 27 K N 4.942 125.323 120.400 -0.032 0.000 2.202 27 K HA -0.118 nan 4.320 nan 0.000 0.201 27 K C -1.390 175.163 176.600 -0.080 0.000 1.051 27 K CA 1.211 57.472 56.287 -0.043 0.000 0.977 27 K CB 1.144 33.626 32.500 -0.030 0.000 0.792 27 K HN 0.486 8.720 8.250 -0.027 0.000 0.469 28 Q N -3.266 116.475 119.800 -0.097 0.000 2.348 28 Q HA 0.421 nan 4.340 nan 0.000 0.271 28 Q C -0.737 175.153 176.000 -0.183 0.000 1.067 28 Q CA -0.941 54.761 55.803 -0.168 0.000 0.839 28 Q CB 3.722 32.378 28.738 -0.137 0.000 1.354 28 Q HN -0.631 7.596 8.270 -0.072 0.000 0.447 29 F N 3.105 122.697 119.950 -0.597 0.000 2.569 29 F HA 0.357 nan 4.527 nan 0.000 0.312 29 F C -2.304 173.202 175.800 -0.490 0.000 1.109 29 F CA -0.972 56.683 58.000 -0.575 0.000 0.919 29 F CB 4.543 43.093 39.000 -0.750 0.000 1.211 29 F HN 0.573 8.535 8.300 -0.564 0.000 0.446 30 T N 7.992 121.978 114.554 -0.947 0.000 2.807 30 T HA 0.583 nan 4.350 nan 0.000 0.279 30 T C -2.034 172.094 174.700 -0.953 0.000 0.993 30 T CA -0.603 61.058 62.100 -0.731 0.000 0.970 30 T CB 1.563 70.050 68.868 -0.635 0.000 0.950 30 T HN 0.311 7.706 8.240 -1.408 0.000 0.441 31 V N 5.871 125.355 119.914 -0.716 0.000 2.417 31 V HA 0.543 nan 4.120 nan 0.000 0.291 31 V C -0.999 174.686 176.094 -0.681 0.000 1.024 31 V CA -1.348 60.481 62.300 -0.784 0.000 0.861 31 V CB 1.704 32.857 31.823 -1.116 0.000 0.985 31 V HN 0.885 8.771 8.190 -0.506 0.000 0.436 32 H N 7.031 125.888 119.070 -0.355 0.000 2.623 32 H HA 0.567 nan 4.556 nan 0.000 0.299 32 H C -1.706 173.499 175.328 -0.204 0.000 1.052 32 H CA -1.713 54.198 56.048 -0.228 0.000 1.231 32 H CB 0.367 30.026 29.762 -0.172 0.000 1.389 32 H HN 0.729 8.743 8.280 -0.444 0.000 0.469 33 L N 6.083 127.268 121.223 -0.063 0.000 2.292 33 L HA 0.434 nan 4.340 nan 0.000 0.284 33 L C -2.138 174.781 176.870 0.082 0.000 1.065 33 L CA -1.086 53.752 54.840 -0.004 0.000 0.806 33 L CB 1.485 43.581 42.059 0.061 0.000 1.175 33 L HN 0.594 8.788 8.230 -0.060 0.000 0.431 34 K N 6.006 126.470 120.400 0.107 0.000 2.316 34 K HA 0.644 nan 4.320 nan 0.000 0.251 34 K C -2.210 174.511 176.600 0.203 0.000 0.934 34 K CA -1.431 54.934 56.287 0.130 0.000 0.802 34 K CB 3.034 35.585 32.500 0.086 0.000 1.171 34 K HN 0.536 8.848 8.250 0.104 0.000 0.426 35 H N 3.804 122.942 119.070 0.114 0.000 2.673 35 H HA 0.513 nan 4.556 nan 0.000 0.293 35 H C -0.077 175.306 175.328 0.091 0.000 1.065 35 H CA -1.120 55.013 56.048 0.140 0.000 1.236 35 H CB 1.158 31.022 29.762 0.170 0.000 1.389 35 H HN 0.562 8.996 8.280 0.256 0.000 0.481 36 V N 1.019 121.101 119.914 0.280 0.000 3.646 36 V HA 0.372 nan 4.120 nan 0.000 0.277 36 V C -0.350 175.865 176.094 0.202 0.000 1.274 36 V CA -0.993 61.416 62.300 0.182 0.000 1.164 36 V CB -1.108 30.777 31.823 0.104 0.000 0.926 36 V HN 0.179 8.486 8.190 0.196 0.000 0.442 37 G N 0.293 109.330 108.800 0.395 0.000 2.553 37 G HA2 0.133 nan 3.960 nan 0.000 0.278 37 G HA3 0.133 nan 3.960 nan 0.000 0.278 37 G C -1.339 173.620 174.900 0.097 0.000 1.349 37 G CA -0.426 44.837 45.100 0.271 0.000 1.037 37 G HN -0.712 7.919 8.290 0.644 0.046 0.508 38 K N -3.536 116.892 120.400 0.048 0.000 2.438 38 K HA 0.192 nan 4.320 nan 0.000 0.206 38 K C -0.055 176.518 176.600 -0.045 0.000 1.081 38 K CA -0.657 55.619 56.287 -0.019 0.000 1.053 38 K CB 1.028 33.530 32.500 0.003 0.000 0.908 38 K HN 0.008 8.689 8.250 0.080 -0.382 0.556 39 M N 1.862 121.442 119.600 -0.034 0.000 2.288 39 M HA -0.019 nan 4.480 nan 0.000 0.334 39 M C -0.262 175.977 176.300 -0.102 0.000 1.150 39 M CA 0.222 55.499 55.300 -0.037 0.000 1.118 39 M CB 1.627 34.234 32.600 0.012 0.000 1.501 39 M HN -0.631 8.035 8.290 0.028 -0.360 0.462 40 A N 0.757 123.544 122.820 -0.055 0.000 2.483 40 A HA -0.050 nan 4.320 nan 0.000 0.238 40 A C 0.825 178.381 177.584 -0.046 0.000 1.070 40 A CA 0.133 52.144 52.037 -0.045 0.000 0.770 40 A CB 0.305 19.304 19.000 -0.001 0.000 1.008 40 A HN 0.334 8.468 8.150 -0.026 0.000 0.497 41 K N 1.335 121.721 120.400 -0.024 0.000 2.211 41 K HA -0.378 nan 4.320 nan 0.000 0.203 41 K C 1.182 177.861 176.600 0.131 0.000 1.050 41 K CA 3.269 59.557 56.287 0.002 0.000 0.945 41 K CB -0.196 32.348 32.500 0.074 0.000 0.732 41 K HN 0.582 8.823 8.250 -0.016 0.000 0.451 42 S N -1.301 114.503 115.700 0.172 0.000 2.481 42 S HA -0.150 nan 4.470 nan 0.000 0.231 42 S C 0.616 175.387 174.600 0.285 0.000 0.996 42 S CA 1.711 60.078 58.200 0.279 0.000 0.942 42 S CB -0.514 62.788 63.200 0.170 0.000 0.768 42 S HN -0.039 8.338 8.310 0.111 0.000 0.520 43 A N 1.079 123.982 122.820 0.138 0.000 1.911 43 A HA 0.097 nan 4.320 nan 0.000 0.212 43 A C -0.421 177.179 177.584 0.026 0.000 1.189 43 A CA 1.393 53.490 52.037 0.101 0.000 0.639 43 A CB 0.985 20.013 19.000 0.047 0.000 0.839 43 A HN -0.464 7.583 8.150 0.078 0.150 0.449 44 M N -2.831 116.658 119.600 -0.185 0.000 5.318 44 M HA 0.157 nan 4.480 nan 0.000 0.624 44 M C -2.121 173.772 176.300 -0.678 0.000 2.360 44 M CA -0.903 54.161 55.300 -0.393 0.000 0.348 44 M CB 1.663 34.191 32.600 -0.120 0.000 1.458 44 M HN -0.033 8.161 8.290 -0.159 0.000 0.671 45 G N 0.087 108.199 108.800 -1.147 0.000 2.606 45 G HA2 0.185 nan 3.960 nan 0.000 0.252 45 G HA3 0.185 nan 3.960 nan 0.000 0.252 45 G C -1.154 173.199 174.900 -0.912 0.000 1.206 45 G CA -0.153 44.480 45.100 -0.778 0.000 0.861 45 G HN -0.291 7.116 8.290 -1.471 0.000 0.561 46 H N -1.185 117.890 119.070 0.009 0.000 3.012 46 H HA 0.491 nan 4.556 nan 0.000 0.367 46 H C -1.562 173.911 175.328 0.241 0.000 1.211 46 H CA -0.937 55.196 56.048 0.141 0.000 1.139 46 H CB 4.135 34.019 29.762 0.203 0.000 1.838 46 H HN 0.125 8.499 8.280 0.158 0.000 0.550 47 N N -0.577 118.360 118.700 0.394 0.000 3.343 47 N HA 0.481 nan 4.740 nan 0.000 0.330 47 N C -2.628 173.122 175.510 0.400 0.000 1.560 47 N CA -1.312 51.952 53.050 0.357 0.000 0.752 47 N CB 2.436 41.109 38.487 0.309 0.000 1.863 47 N HN -0.184 8.427 8.380 0.385 0.000 0.636 48 W N -1.665 119.705 121.300 0.115 0.000 2.968 48 W HA 0.280 nan 4.660 nan 0.000 0.337 48 W C -2.448 174.025 176.519 -0.076 0.000 1.060 48 W CA -0.666 56.693 57.345 0.024 0.000 1.240 48 W CB 2.513 31.932 29.460 -0.068 0.000 1.370 48 W HN 0.021 8.448 8.180 0.412 0.000 0.459 49 V N 8.413 127.965 119.914 -0.603 0.000 2.540 49 V HA 0.745 nan 4.120 nan 0.000 0.302 49 V C -2.398 173.048 176.094 -1.080 0.000 1.035 49 V CA -1.713 60.146 62.300 -0.735 0.000 0.873 49 V CB 2.537 33.803 31.823 -0.929 0.000 0.992 49 V HN 0.866 8.604 8.190 -0.754 0.000 0.428 50 L N 8.492 129.235 121.223 -0.799 0.000 2.325 50 L HA 0.845 nan 4.340 nan 0.000 0.281 50 L C -2.211 174.510 176.870 -0.247 0.000 1.004 50 L CA -1.098 53.360 54.840 -0.636 0.000 0.823 50 L CB 3.224 44.816 42.059 -0.778 0.000 1.236 50 L HN 0.632 8.537 8.230 -0.542 0.000 0.415 51 T N 1.598 116.155 114.554 0.006 0.000 2.812 51 T HA 0.586 nan 4.350 nan 0.000 0.294 51 T C -1.092 173.761 174.700 0.255 0.000 1.159 51 T CA -1.887 60.288 62.100 0.125 0.000 1.008 51 T CB 3.392 72.388 68.868 0.215 0.000 1.289 51 T HN 0.939 9.228 8.240 0.083 0.000 0.514 52 K N 0.917 121.470 120.400 0.254 0.000 2.380 52 K HA -0.086 nan 4.320 nan 0.000 0.267 52 K C 2.043 178.697 176.600 0.090 0.000 0.990 52 K CA 1.176 57.589 56.287 0.210 0.000 0.946 52 K CB 0.177 32.753 32.500 0.126 0.000 0.937 52 K HN 0.514 8.876 8.250 0.187 0.000 0.491 53 E N 3.739 123.939 120.200 0.000 0.000 2.153 53 E HA -0.351 nan 4.350 nan 0.000 0.194 53 E C 1.911 178.498 176.600 -0.022 0.000 0.988 53 E CA 3.491 59.880 56.400 -0.017 0.000 0.811 53 E CB -0.389 29.276 29.700 -0.059 0.000 0.746 53 E HN 0.752 9.067 8.360 -0.074 0.000 0.466 54 A N -2.070 120.737 122.820 -0.021 0.000 2.121 54 A HA -0.140 nan 4.320 nan 0.000 0.218 54 A C 0.828 178.400 177.584 -0.020 0.000 1.154 54 A CA 2.109 54.134 52.037 -0.021 0.000 0.679 54 A CB -0.720 18.270 19.000 -0.018 0.000 0.795 54 A HN 0.244 8.368 8.150 -0.026 0.011 0.458 55 D N -3.269 117.130 120.400 -0.002 0.000 2.379 55 D HA 0.233 nan 4.640 nan 0.000 0.208 55 D C 0.912 177.191 176.300 -0.034 0.000 1.065 55 D CA 0.770 54.767 54.000 -0.006 0.000 0.848 55 D CB 0.575 41.394 40.800 0.032 0.000 0.949 55 D HN -0.527 7.692 8.370 0.019 0.162 0.509 56 K N 1.110 121.467 120.400 -0.071 0.000 2.044 56 K HA -0.453 nan 4.320 nan 0.000 0.210 56 K C 1.315 177.667 176.600 -0.415 0.000 1.049 56 K CA 4.030 60.154 56.287 -0.271 0.000 0.927 56 K CB -0.112 32.179 32.500 -0.348 0.000 0.713 56 K HN -0.508 7.559 8.250 -0.044 0.156 0.443 57 E N -1.932 118.073 120.200 -0.325 0.000 2.072 57 E HA -0.262 nan 4.350 nan 0.000 0.191 57 E C 2.273 178.609 176.600 -0.440 0.000 0.985 57 E CA 2.912 58.985 56.400 -0.545 0.000 0.801 57 E CB -0.672 28.840 29.700 -0.313 0.000 0.750 57 E HN 0.258 8.505 8.360 -0.188 0.000 0.452 58 G N -0.446 108.212 108.800 -0.237 0.000 2.446 58 G HA2 -0.351 nan 3.960 nan 0.000 0.217 58 G HA3 -0.351 nan 3.960 nan 0.000 0.217 58 G C 1.343 176.158 174.900 -0.142 0.000 1.168 58 G CA 2.126 47.128 45.100 -0.162 0.000 0.771 58 G HN 0.031 8.211 8.290 -0.183 0.000 0.551 59 V N 2.862 122.723 119.914 -0.087 0.000 2.343 59 V HA -0.406 nan 4.120 nan 0.000 0.247 59 V C 2.364 178.452 176.094 -0.010 0.000 1.051 59 V CA 3.728 66.032 62.300 0.007 0.000 1.036 59 V CB -0.830 31.097 31.823 0.173 0.000 0.654 59 V HN 0.041 8.182 8.190 -0.082 0.000 0.451 60 A N -1.882 120.859 122.820 -0.132 0.000 1.898 60 A HA -0.297 nan 4.320 nan 0.000 0.216 60 A C 2.081 179.467 177.584 -0.331 0.000 1.181 60 A CA 3.611 55.521 52.037 -0.213 0.000 0.620 60 A CB -0.746 17.855 19.000 -0.665 0.000 0.819 60 A HN 0.255 8.249 8.150 -0.260 0.000 0.442 61 T N 1.906 116.217 114.554 -0.405 0.000 2.708 61 T HA -0.362 nan 4.350 nan 0.000 0.266 61 T C 2.022 176.637 174.700 -0.142 0.000 1.037 61 T CA 5.491 67.424 62.100 -0.278 0.000 1.146 61 T CB -0.545 68.162 68.868 -0.267 0.000 0.865 61 T HN 0.150 8.090 8.240 -0.501 0.000 0.435 62 D N 0.640 120.973 120.400 -0.111 0.000 2.269 62 D HA -0.046 nan 4.640 nan 0.000 0.208 62 D C 2.411 178.692 176.300 -0.031 0.000 0.963 62 D CA 2.573 56.536 54.000 -0.061 0.000 0.864 62 D CB -0.685 40.083 40.800 -0.053 0.000 0.936 62 D HN -0.192 8.099 8.370 -0.132 0.000 0.505 63 G N -0.476 108.311 108.800 -0.022 0.000 2.414 63 G HA2 -0.273 nan 3.960 nan 0.000 0.215 63 G HA3 -0.273 nan 3.960 nan 0.000 0.215 63 G C 1.462 176.434 174.900 0.120 0.000 1.188 63 G CA 1.622 46.743 45.100 0.035 0.000 0.783 63 G HN 0.044 8.092 8.290 -0.049 0.213 0.537 64 M N 3.121 122.751 119.600 0.049 0.000 2.082 64 M HA -0.392 nan 4.480 nan 0.000 0.258 64 M C 1.939 178.314 176.300 0.125 0.000 1.069 64 M CA 2.984 58.311 55.300 0.044 0.000 1.102 64 M CB -0.034 32.518 32.600 -0.080 0.000 1.336 64 M HN 0.054 8.328 8.290 -0.027 0.000 0.404 65 N N -0.615 118.108 118.700 0.039 0.000 2.453 65 N HA -0.170 nan 4.740 nan 0.000 0.183 65 N C 1.010 176.530 175.510 0.017 0.000 1.041 65 N CA 2.073 55.135 53.050 0.021 0.000 0.900 65 N CB -0.670 37.809 38.487 -0.013 0.000 0.961 65 N HN -0.156 8.222 8.380 -0.005 0.000 0.443 66 A N -2.746 120.086 122.820 0.021 0.000 2.119 66 A HA 0.011 nan 4.320 nan 0.000 0.216 66 A C 0.035 177.547 177.584 -0.120 0.000 1.152 66 A CA 0.219 52.232 52.037 -0.040 0.000 0.708 66 A CB 0.443 19.414 19.000 -0.049 0.000 0.805 66 A HN -0.451 7.551 8.150 0.055 0.181 0.460 67 G N -2.309 106.384 108.800 -0.177 0.000 2.730 67 G HA2 -0.225 nan 3.960 nan 0.000 0.686 67 G HA3 -0.225 nan 3.960 nan 0.000 0.686 67 G C -0.587 173.697 174.900 -1.026 0.000 1.343 67 G CA -0.734 44.093 45.100 -0.456 0.000 0.826 67 G HN -0.795 7.483 8.290 0.026 0.027 0.582 68 L N 0.634 121.194 121.223 -1.105 0.000 2.141 68 L HA -0.128 nan 4.340 nan 0.000 0.209 68 L C 1.707 178.360 176.870 -0.362 0.000 1.094 68 L CA 2.289 56.613 54.840 -0.861 0.000 0.763 68 L CB -0.536 41.337 42.059 -0.310 0.000 0.908 68 L HN 0.251 8.078 8.230 -0.672 0.000 0.437 69 A N -1.771 120.899 122.820 -0.250 0.000 2.070 69 A HA -0.142 nan 4.320 nan 0.000 0.220 69 A C 1.182 178.701 177.584 -0.110 0.000 1.159 69 A CA 2.404 54.364 52.037 -0.128 0.000 0.656 69 A CB -0.873 18.072 19.000 -0.092 0.000 0.800 69 A HN 0.313 8.307 8.150 -0.261 0.000 0.453 70 Q N -3.588 116.111 119.800 -0.167 0.000 2.246 70 Q HA 0.167 nan 4.340 nan 0.000 0.202 70 Q C -0.910 175.039 176.000 -0.085 0.000 0.883 70 Q CA -1.196 54.544 55.803 -0.105 0.000 0.952 70 Q CB -0.149 28.520 28.738 -0.115 0.000 1.078 70 Q HN -0.577 7.397 8.270 -0.262 0.138 0.493 71 D N -0.699 119.647 120.400 -0.089 0.000 2.811 71 D HA -0.431 nan 4.640 nan 0.000 0.231 71 D C -0.659 175.692 176.300 0.084 0.000 1.157 71 D CA 1.625 55.644 54.000 0.032 0.000 0.716 71 D CB -1.961 38.937 40.800 0.162 0.000 1.077 71 D HN 0.025 8.142 8.370 -0.124 0.179 0.428 72 Y N -8.866 111.421 120.300 -0.021 0.000 3.225 72 Y HA -0.583 nan 4.550 nan 0.000 0.211 72 Y C -1.759 174.087 175.900 -0.090 0.000 1.223 72 Y CA 1.430 59.496 58.100 -0.057 0.000 1.284 72 Y CB -2.663 35.766 38.460 -0.051 0.000 1.367 72 Y HN -0.312 7.694 8.280 -0.401 0.033 0.566 73 V N -1.795 118.079 119.914 -0.067 0.000 2.569 73 V HA 0.133 nan 4.120 nan 0.000 0.301 73 V C -1.458 174.547 176.094 -0.147 0.000 1.044 73 V CA -2.634 59.553 62.300 -0.188 0.000 0.874 73 V CB 2.128 33.596 31.823 -0.591 0.000 1.002 73 V HN -0.729 7.384 8.190 -0.103 0.016 0.424 74 K N 8.050 128.398 120.400 -0.088 0.000 2.472 74 K HA -0.134 nan 4.320 nan 0.000 0.280 74 K C 0.130 176.698 176.600 -0.053 0.000 1.028 74 K CA 0.401 56.653 56.287 -0.058 0.000 1.045 74 K CB 1.421 33.897 32.500 -0.039 0.000 0.902 74 K HN 0.369 8.577 8.250 -0.070 0.000 0.478 75 A N 3.667 126.468 122.820 -0.031 0.000 2.546 75 A HA -0.032 nan 4.320 nan 0.000 0.243 75 A C 0.694 178.284 177.584 0.009 0.000 1.063 75 A CA 1.157 53.193 52.037 -0.002 0.000 0.757 75 A CB -0.415 18.587 19.000 0.002 0.000 0.991 75 A HN 0.168 8.298 8.150 -0.033 0.000 0.503 76 G N 2.538 111.357 108.800 0.032 0.000 2.203 76 G HA2 -0.341 nan 3.960 nan 0.000 0.263 76 G HA3 -0.341 nan 3.960 nan 0.000 0.263 76 G C -0.394 174.518 174.900 0.021 0.000 1.012 76 G CA 0.206 45.324 45.100 0.031 0.000 0.749 76 G HN 0.359 8.683 8.290 0.056 0.000 0.512 77 D N 0.790 121.199 120.400 0.014 0.000 2.382 77 D HA 0.007 nan 4.640 nan 0.000 0.259 77 D C 1.767 178.078 176.300 0.018 0.000 1.224 77 D CA -0.002 54.002 54.000 0.006 0.000 0.894 77 D CB 1.340 42.133 40.800 -0.012 0.000 1.127 77 D HN -0.610 7.742 8.370 0.013 0.027 0.487 78 T N 2.660 117.223 114.554 0.016 0.000 2.881 78 T HA -0.134 nan 4.350 nan 0.000 0.270 78 T C 1.295 176.009 174.700 0.023 0.000 1.068 78 T CA 1.991 64.104 62.100 0.021 0.000 1.131 78 T CB -0.419 68.459 68.868 0.017 0.000 0.871 78 T HN 0.346 8.593 8.240 0.011 0.000 0.479 79 R N -0.578 119.935 120.500 0.022 0.000 2.276 79 R HA 0.086 nan 4.340 nan 0.000 0.203 79 R C 0.140 176.456 176.300 0.028 0.000 1.017 79 R CA 0.318 56.435 56.100 0.030 0.000 1.010 79 R CB 0.088 30.406 30.300 0.030 0.000 0.900 79 R HN -0.586 7.892 8.270 0.016 -0.198 0.469 80 V N 0.587 120.512 119.914 0.019 0.000 2.389 80 V HA 0.008 nan 4.120 nan 0.000 0.264 80 V C -0.088 176.000 176.094 -0.011 0.000 1.049 80 V CA 0.599 62.902 62.300 0.004 0.000 0.932 80 V CB -0.751 31.088 31.823 0.026 0.000 1.011 80 V HN -0.622 7.411 8.190 0.022 0.170 0.475 81 I N 7.420 127.941 120.570 -0.082 0.000 2.500 81 I HA -0.153 nan 4.170 nan 0.000 0.252 81 I C -0.837 175.184 176.117 -0.160 0.000 1.142 81 I CA 2.203 63.418 61.300 -0.143 0.000 1.451 81 I CB 0.637 38.466 38.000 -0.286 0.000 1.093 81 I HN 0.257 8.406 8.210 -0.102 0.000 0.430 82 A N -5.179 117.548 122.820 -0.155 0.000 2.590 82 A HA 0.292 nan 4.320 nan 0.000 0.294 82 A C -3.163 174.463 177.584 0.071 0.000 1.046 82 A CA 0.282 52.293 52.037 -0.043 0.000 0.684 82 A CB 1.754 20.698 19.000 -0.094 0.000 1.279 82 A HN -0.861 7.186 8.150 -0.173 0.000 0.415 83 H N -1.594 117.519 119.070 0.072 0.000 3.046 83 H HA 0.766 nan 4.556 nan 0.000 0.363 83 H C -1.105 174.316 175.328 0.156 0.000 1.203 83 H CA -1.494 54.615 56.048 0.101 0.000 1.169 83 H CB 3.057 32.825 29.762 0.009 0.000 1.851 83 H HN -0.107 8.147 8.280 -0.044 0.000 0.546 84 T N -2.420 112.294 114.554 0.267 0.000 2.810 84 T HA 0.219 nan 4.350 nan 0.000 0.277 84 T C -0.183 174.666 174.700 0.249 0.000 0.973 84 T CA -1.570 60.629 62.100 0.166 0.000 0.949 84 T CB 1.853 70.837 68.868 0.194 0.000 1.075 84 T HN 0.278 8.749 8.240 0.385 0.000 0.537 85 K N -1.071 119.435 120.400 0.177 0.000 2.102 85 K HA 0.191 nan 4.320 nan 0.000 0.244 85 K C -0.534 176.202 176.600 0.227 0.000 1.021 85 K CA -0.261 56.145 56.287 0.198 0.000 0.913 85 K CB 1.088 33.664 32.500 0.128 0.000 1.062 85 K HN -0.001 8.690 8.250 0.122 -0.367 0.485 86 V N 0.285 120.338 119.914 0.232 0.000 2.461 86 V HA 0.108 nan 4.120 nan 0.000 0.275 86 V C -0.132 176.090 176.094 0.212 0.000 1.047 86 V CA 0.281 62.744 62.300 0.272 0.000 0.955 86 V CB -0.288 31.749 31.823 0.357 0.000 0.988 86 V HN -0.231 8.379 8.190 0.201 -0.300 0.471 87 I N 1.640 122.342 120.570 0.220 0.000 2.797 87 I HA 0.657 nan 4.170 nan 0.000 0.307 87 I C -1.360 174.849 176.117 0.153 0.000 1.033 87 I CA -2.563 58.840 61.300 0.170 0.000 1.071 87 I CB 3.282 41.391 38.000 0.182 0.000 1.255 87 I HN 0.744 9.115 8.210 0.268 0.000 0.445 88 G N -0.621 108.181 108.800 0.004 0.000 2.753 88 G HA2 0.619 nan 3.960 nan 0.000 0.285 88 G HA3 0.619 nan 3.960 nan 0.000 0.285 88 G C -1.189 173.371 174.900 -0.567 0.000 1.344 88 G CA -2.191 42.779 45.100 -0.217 0.000 1.050 88 G HN 0.174 8.813 8.290 0.007 -0.344 0.532 89 G N -0.767 107.558 108.800 -0.792 0.000 2.305 89 G HA2 -0.307 nan 3.960 nan 0.000 0.243 89 G HA3 -0.307 nan 3.960 nan 0.000 0.243 89 G C 0.326 175.088 174.900 -0.231 0.000 1.288 89 G CA 0.610 45.330 45.100 -0.633 0.000 0.901 89 G HN -0.018 7.939 8.290 -0.555 0.000 0.516 90 G N 5.275 114.009 108.800 -0.111 0.000 2.143 90 G HA2 -0.353 nan 3.960 nan 0.000 0.248 90 G HA3 -0.353 nan 3.960 nan 0.000 0.248 90 G C -0.557 174.338 174.900 -0.007 0.000 0.991 90 G CA 0.208 45.292 45.100 -0.026 0.000 0.689 90 G HN -0.163 8.083 8.290 -0.074 0.000 0.522 91 E N -0.992 119.210 120.200 0.004 0.000 2.316 91 E HA 0.414 nan 4.350 nan 0.000 0.258 91 E C -1.446 175.202 176.600 0.080 0.000 0.952 91 E CA -1.868 54.552 56.400 0.034 0.000 0.818 91 E CB 2.896 32.613 29.700 0.029 0.000 1.260 91 E HN -0.543 7.762 8.360 -0.016 0.045 0.416 92 S N -0.637 115.104 115.700 0.068 0.000 2.618 92 S HA 0.754 nan 4.470 nan 0.000 0.277 92 S C -1.694 172.948 174.600 0.070 0.000 1.138 92 S CA -1.277 56.969 58.200 0.078 0.000 0.844 92 S CB 2.725 65.953 63.200 0.047 0.000 1.127 92 S HN -0.069 8.270 8.310 0.049 0.000 0.474 93 D N -0.363 120.082 120.400 0.075 0.000 2.736 93 D HA 0.340 nan 4.640 nan 0.000 0.223 93 D C -2.200 174.124 176.300 0.041 0.000 1.231 93 D CA -0.284 53.753 54.000 0.061 0.000 0.818 93 D CB 3.495 44.343 40.800 0.080 0.000 1.587 93 D HN 0.261 8.680 8.370 0.081 0.000 0.463 94 S N 2.003 117.717 115.700 0.023 0.000 2.638 94 S HA 0.931 nan 4.470 nan 0.000 0.302 94 S C -2.009 172.552 174.600 -0.066 0.000 1.096 94 S CA -1.440 56.740 58.200 -0.033 0.000 0.953 94 S CB 3.149 66.375 63.200 0.044 0.000 1.107 94 S HN -0.049 8.277 8.310 0.026 0.000 0.503 95 V N 1.110 120.948 119.914 -0.126 0.000 2.851 95 V HA 0.378 nan 4.120 nan 0.000 0.307 95 V C -2.527 173.536 176.094 -0.052 0.000 1.129 95 V CA -0.814 61.453 62.300 -0.054 0.000 0.932 95 V CB 4.134 35.966 31.823 0.015 0.000 1.024 95 V HN 0.216 8.268 8.190 -0.231 0.000 0.426 96 T N 8.330 122.879 114.554 -0.008 0.000 2.823 96 T HA 0.807 nan 4.350 nan 0.000 0.279 96 T C -0.635 174.137 174.700 0.119 0.000 0.998 96 T CA -0.854 61.226 62.100 -0.032 0.000 0.994 96 T CB 0.970 69.782 68.868 -0.094 0.000 0.960 96 T HN 0.121 8.361 8.240 -0.001 0.000 0.448 97 F N 2.447 122.401 119.950 0.007 0.000 2.640 97 F HA 0.435 nan 4.527 nan 0.000 0.324 97 F C -2.153 173.668 175.800 0.035 0.000 1.077 97 F CA -2.886 55.132 58.000 0.030 0.000 0.965 97 F CB 2.483 41.522 39.000 0.064 0.000 1.351 97 F HN 0.698 8.843 8.300 -0.260 0.000 0.487 98 D N -0.134 120.338 120.400 0.120 0.000 2.325 98 D HA 0.065 nan 4.640 nan 0.000 0.251 98 D C 1.453 177.786 176.300 0.056 0.000 1.196 98 D CA -0.426 53.588 54.000 0.022 0.000 0.866 98 D CB 0.454 41.290 40.800 0.060 0.000 1.101 98 D HN 0.164 8.684 8.370 0.251 0.000 0.476 99 V N 6.373 126.231 119.914 -0.093 0.000 2.913 99 V HA -0.307 nan 4.120 nan 0.000 0.260 99 V C 1.338 177.449 176.094 0.030 0.000 1.098 99 V CA 2.579 64.851 62.300 -0.047 0.000 1.121 99 V CB -0.906 30.849 31.823 -0.112 0.000 0.714 99 V HN 0.395 8.400 8.190 -0.142 0.101 0.487 100 S N -1.091 114.627 115.700 0.030 0.000 2.603 100 S HA -0.188 nan 4.470 nan 0.000 0.229 100 S C 1.279 175.910 174.600 0.052 0.000 0.972 100 S CA 2.324 60.547 58.200 0.037 0.000 0.935 100 S CB -0.315 62.902 63.200 0.028 0.000 0.769 100 S HN -0.359 8.229 8.310 0.019 -0.267 0.536 101 K N -0.754 119.689 120.400 0.071 0.000 2.439 101 K HA -0.150 nan 4.320 nan 0.000 0.197 101 K C 0.108 176.706 176.600 -0.003 0.000 1.041 101 K CA 1.042 57.360 56.287 0.052 0.000 0.970 101 K CB 0.243 32.786 32.500 0.073 0.000 0.773 101 K HN -0.541 7.724 8.250 0.101 0.046 0.479 102 L N -2.582 118.634 121.223 -0.013 0.000 2.334 102 L HA 0.201 nan 4.340 nan 0.000 0.275 102 L C 0.173 177.123 176.870 0.134 0.000 1.036 102 L CA -0.862 53.944 54.840 -0.055 0.000 0.807 102 L CB 1.608 43.594 42.059 -0.121 0.000 1.231 102 L HN -0.420 7.646 8.230 0.033 0.183 0.438 103 T N 3.234 117.961 114.554 0.289 0.000 2.797 103 T HA 0.454 nan 4.350 nan 0.000 0.279 103 T C -2.021 172.787 174.700 0.180 0.000 0.991 103 T CA -2.491 59.722 62.100 0.189 0.000 0.979 103 T CB 0.324 69.288 68.868 0.159 0.000 0.943 103 T HN 0.410 8.983 8.240 0.554 0.000 0.444 104 P HA -0.277 nan 4.420 nan 0.000 0.265 104 P C 0.002 177.338 177.300 0.060 0.000 1.187 104 P CA 0.806 63.954 63.100 0.080 0.000 0.766 104 P CB 0.044 31.775 31.700 0.052 0.000 0.820 105 G N 3.731 112.558 108.800 0.044 0.000 2.383 105 G HA2 -0.470 nan 3.960 nan 0.000 0.229 105 G HA3 -0.470 nan 3.960 nan 0.000 0.229 105 G C -0.310 174.579 174.900 -0.018 0.000 1.089 105 G CA -0.151 44.957 45.100 0.013 0.000 0.640 105 G HN 0.515 8.836 8.290 0.052 0.000 0.510 106 E N 2.720 122.897 120.200 -0.037 0.000 2.338 106 E HA 0.001 nan 4.350 nan 0.000 0.272 106 E C -1.605 174.819 176.600 -0.294 0.000 1.029 106 E CA -0.246 56.028 56.400 -0.208 0.000 0.872 106 E CB 1.004 30.474 29.700 -0.383 0.000 1.015 106 E HN -0.477 7.813 8.360 0.026 0.086 0.417 107 A N 3.872 126.499 122.820 -0.322 0.000 2.290 107 A HA 0.454 nan 4.320 nan 0.000 0.310 107 A C -1.492 175.844 177.584 -0.413 0.000 1.202 107 A CA -0.639 51.265 52.037 -0.222 0.000 0.837 107 A CB 1.245 20.178 19.000 -0.111 0.000 1.139 107 A HN 0.214 8.196 8.150 -0.282 0.000 0.509 108 Y N 1.430 121.748 120.300 0.030 0.000 2.487 108 Y HA 0.399 nan 4.550 nan 0.000 0.337 108 Y C -1.338 174.574 175.900 0.020 0.000 1.076 108 Y CA -1.718 56.398 58.100 0.028 0.000 1.115 108 Y CB 3.781 42.263 38.460 0.036 0.000 1.235 108 Y HN 0.573 8.945 8.280 0.152 0.000 0.468 109 A N 1.243 124.174 122.820 0.185 0.000 2.260 109 A HA 0.635 nan 4.320 nan 0.000 0.308 109 A C -2.317 175.358 177.584 0.151 0.000 1.254 109 A CA -1.491 50.619 52.037 0.121 0.000 0.874 109 A CB 0.777 19.866 19.000 0.148 0.000 1.153 109 A HN 0.902 9.203 8.150 0.251 0.000 0.527 110 Y N 0.874 121.179 120.300 0.008 0.000 2.429 110 Y HA 1.045 nan 4.550 nan 0.000 0.342 110 Y C -2.684 173.202 175.900 -0.025 0.000 1.004 110 Y CA -3.631 54.249 58.100 -0.365 0.000 1.075 110 Y CB 1.338 39.324 38.460 -0.791 0.000 1.214 110 Y HN 0.573 8.653 8.280 -0.334 0.000 0.455 111 F N -2.415 117.508 119.950 -0.045 0.000 2.779 111 F HA 0.710 nan 4.527 nan 0.000 0.316 111 F C -2.540 173.367 175.800 0.177 0.000 1.164 111 F CA -2.348 55.744 58.000 0.153 0.000 0.924 111 F CB 2.379 41.462 39.000 0.138 0.000 1.348 111 F HN 0.519 8.388 8.300 -0.718 0.000 0.467 112 C N 0.624 120.122 119.300 0.331 0.000 2.281 112 C HA 0.488 nan 4.460 nan 0.000 0.325 112 C C -0.165 175.090 174.990 0.441 0.000 1.282 112 C CA -2.392 56.780 59.018 0.258 0.000 1.640 112 C CB 0.175 28.037 27.740 0.203 0.000 2.288 112 C HN 0.046 8.556 8.230 0.467 0.000 0.507 113 S N 7.096 122.977 115.700 0.303 0.000 2.634 113 S HA 0.100 nan 4.470 nan 0.000 0.221 113 S C 0.277 174.942 174.600 0.109 0.000 0.952 113 S CA -0.341 58.044 58.200 0.308 0.000 0.930 113 S CB 0.359 63.695 63.200 0.227 0.000 0.780 113 S HN 0.266 8.984 8.310 0.177 -0.301 0.498 114 F N 5.450 125.339 119.950 -0.101 0.000 2.572 114 F HA 0.004 nan 4.527 nan 0.000 0.370 114 F C -2.281 173.228 175.800 -0.486 0.000 1.103 114 F CA -0.696 57.010 58.000 -0.489 0.000 1.286 114 F CB 1.145 39.750 39.000 -0.658 0.000 1.105 114 F HN -0.958 7.428 8.300 0.280 0.081 0.583 115 P HA -0.167 nan 4.420 nan 0.000 0.255 115 P C -1.037 176.290 177.300 0.046 0.000 1.161 115 P CA 1.758 64.585 63.100 -0.455 0.000 0.768 115 P CB -0.254 31.068 31.700 -0.631 0.000 0.746 116 G N 0.922 109.844 108.800 0.203 0.000 2.176 116 G HA2 -0.310 nan 3.960 nan 0.000 0.253 116 G HA3 -0.310 nan 3.960 nan 0.000 0.253 116 G C 0.473 175.605 174.900 0.388 0.000 0.979 116 G CA 0.466 45.740 45.100 0.290 0.000 0.641 116 G HN 0.389 8.796 8.290 0.195 0.000 0.530 117 H N -1.874 117.350 119.070 0.258 0.000 2.582 117 H HA 0.223 nan 4.556 nan 0.000 0.269 117 H C 1.474 176.943 175.328 0.234 0.000 0.962 117 H CA 0.264 56.464 56.048 0.254 0.000 1.230 117 H CB 0.811 30.811 29.762 0.397 0.000 1.445 117 H HN -0.026 8.511 8.280 0.524 0.058 0.528 118 W N 0.014 121.477 121.300 0.273 0.000 2.325 118 W HA -0.394 nan 4.660 nan 0.000 0.299 118 W C -0.471 176.097 176.519 0.081 0.000 1.215 118 W CA 3.279 60.755 57.345 0.218 0.000 1.244 118 W CB -1.298 28.216 29.460 0.090 0.000 1.140 118 W HN 0.047 8.648 8.180 0.701 0.000 0.523 119 A N -1.434 120.831 122.820 -0.925 0.000 2.218 119 A HA -0.053 nan 4.320 nan 0.000 0.209 119 A C 0.813 178.165 177.584 -0.386 0.000 1.168 119 A CA 1.435 52.914 52.037 -0.930 0.000 0.804 119 A CB -0.229 17.951 19.000 -1.366 0.000 0.834 119 A HN -0.081 7.438 8.150 -1.007 0.027 0.482 120 M N -4.060 115.419 119.600 -0.202 0.000 2.800 120 M HA 0.095 nan 4.480 nan 0.000 0.257 120 M C 0.486 176.788 176.300 0.004 0.000 1.309 120 M CA 0.323 55.557 55.300 -0.110 0.000 1.202 120 M CB 1.070 33.593 32.600 -0.128 0.000 1.273 120 M HN -0.570 7.477 8.290 -0.155 0.150 0.528 121 H N 2.446 121.482 119.070 -0.057 0.000 2.969 121 H HA -0.046 nan 4.556 nan 0.000 0.269 121 H C -1.947 173.458 175.328 0.129 0.000 1.223 121 H CA -0.429 55.560 56.048 -0.099 0.000 1.400 121 H CB -0.271 29.420 29.762 -0.118 0.000 1.500 121 H HN 0.132 8.508 8.280 0.161 0.000 0.486 122 K N 2.078 122.675 120.400 0.328 0.000 2.617 122 K HA 0.696 nan 4.320 nan 0.000 0.293 122 K C -2.213 174.441 176.600 0.089 0.000 1.034 122 K CA -1.423 55.039 56.287 0.292 0.000 0.884 122 K CB 4.037 36.609 32.500 0.121 0.000 1.541 122 K HN -0.533 7.901 8.250 0.306 0.000 0.409 123 G N -2.123 106.368 108.800 -0.514 0.000 2.489 123 G HA2 0.368 nan 3.960 nan 0.000 0.305 123 G HA3 0.368 nan 3.960 nan 0.000 0.305 123 G C -2.605 171.716 174.900 -0.965 0.000 1.311 123 G CA 0.621 45.221 45.100 -0.834 0.000 0.813 123 G HN 0.297 8.255 8.290 -0.552 0.000 0.480 124 T N 1.339 115.601 114.554 -0.487 0.000 2.841 124 T HA 0.755 nan 4.350 nan 0.000 0.283 124 T C -2.059 172.776 174.700 0.225 0.000 1.000 124 T CA -0.249 61.788 62.100 -0.105 0.000 0.977 124 T CB 2.231 71.087 68.868 -0.019 0.000 0.979 124 T HN 0.173 8.250 8.240 -0.273 0.000 0.446 125 L N 4.516 125.931 121.223 0.320 0.000 2.346 125 L HA 0.881 nan 4.340 nan 0.000 0.276 125 L C -2.579 174.454 176.870 0.271 0.000 1.006 125 L CA -1.381 53.676 54.840 0.362 0.000 0.817 125 L CB 2.918 45.235 42.059 0.429 0.000 1.272 125 L HN 0.804 9.077 8.230 0.257 0.111 0.421 126 K N 2.694 123.203 120.400 0.182 0.000 2.508 126 K HA 0.612 nan 4.320 nan 0.000 0.260 126 K C -2.196 174.456 176.600 0.087 0.000 0.949 126 K CA -1.756 54.622 56.287 0.152 0.000 0.834 126 K CB 4.300 36.854 32.500 0.090 0.000 1.365 126 K HN 0.456 8.789 8.250 0.139 0.000 0.437 127 L N 1.918 123.196 121.223 0.091 0.000 2.275 127 L HA 0.596 nan 4.340 nan 0.000 0.288 127 L C -1.872 175.015 176.870 0.027 0.000 1.046 127 L CA -0.753 54.107 54.840 0.034 0.000 0.805 127 L CB 0.881 42.978 42.059 0.065 0.000 1.193 127 L HN 0.557 8.869 8.230 0.137 0.000 0.426 128 S N 4.532 120.237 115.700 0.009 0.000 2.547 128 S HA 0.234 nan 4.470 nan 0.000 0.270 128 S C -2.394 172.213 174.600 0.012 0.000 1.150 128 S CA -0.825 57.384 58.200 0.016 0.000 0.850 128 S CB 2.582 65.795 63.200 0.021 0.000 1.118 128 S HN 0.553 8.857 8.310 -0.010 0.000 0.461 129 N N 0.000 118.709 118.700 0.014 0.000 1.763 129 N HA 0.000 nan 4.740 nan 0.000 0.220 129 N CA 0.000 53.059 53.050 0.014 0.000 0.885 129 N CB 0.000 38.495 38.487 0.013 0.000 1.341 129 N HN 0.000 8.389 8.380 0.016 0.000 0.667