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 3fek_1_B DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKVSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT LELTNDGELI DTMTADDVVC TKVFVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.375 177.300 0.125 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.702 31.700 0.004 0.000 0.726 2 N N 0.292 119.051 118.700 0.098 0.000 2.476 2 N HA 0.284 4.581 4.740 -0.738 0.000 0.257 2 N C -0.240 175.417 175.510 0.244 0.000 0.970 2 N CA -0.437 52.724 53.050 0.185 0.000 0.938 2 N CB 0.507 39.061 38.487 0.111 0.000 1.144 2 N HN -0.161 nan 8.380 nan 0.000 0.500 3 F N 0.538 120.678 119.950 0.315 0.000 2.780 3 F HA 0.174 4.260 4.527 -0.736 0.000 0.299 3 F C 1.220 177.320 175.800 0.500 0.000 1.146 3 F CA 0.066 58.320 58.000 0.424 0.000 1.428 3 F CB 0.055 39.332 39.000 0.462 0.000 1.115 3 F HN 0.255 nan 8.300 nan 0.000 0.583 4 S N 0.398 116.368 115.700 0.450 0.000 2.552 4 S HA 0.458 4.485 4.470 -0.738 0.000 0.289 4 S C 0.606 175.338 174.600 0.220 0.000 1.304 4 S CA 0.460 58.844 58.200 0.306 0.000 1.063 4 S CB 0.359 63.644 63.200 0.142 0.000 0.848 4 S HN 0.541 nan 8.310 nan 0.000 0.499 5 G N 2.483 111.359 108.800 0.128 0.000 2.337 5 G HA2 0.131 3.648 3.960 -0.738 0.000 0.298 5 G HA3 0.131 3.648 3.960 -0.738 0.000 0.298 5 G C -1.925 172.826 174.900 -0.248 0.000 1.335 5 G CA -1.027 43.930 45.100 -0.238 0.000 0.875 5 G HN 0.564 nan 8.290 nan 0.000 0.579 6 N N 0.148 118.629 118.700 -0.365 0.000 2.444 6 N HA 0.413 4.711 4.740 -0.738 0.000 0.262 6 N C -1.312 174.043 175.510 -0.258 0.000 0.974 6 N CA -0.202 52.742 53.050 -0.176 0.000 0.933 6 N CB 1.435 39.875 38.487 -0.079 0.000 1.137 6 N HN 0.410 nan 8.380 nan 0.000 0.498 7 W N 2.670 123.982 121.300 0.020 0.000 2.391 7 W HA 0.317 4.563 4.660 -0.689 0.000 0.311 7 W C 0.571 177.216 176.519 0.210 0.000 1.087 7 W CA -0.858 56.529 57.345 0.071 0.000 1.209 7 W CB 1.156 30.558 29.460 -0.098 0.000 1.273 7 W HN 0.235 nan 8.180 nan 0.000 0.482 8 K N 4.583 125.259 120.400 0.460 0.000 2.206 8 K HA 0.594 4.471 4.320 -0.738 0.000 0.264 8 K C -0.806 175.991 176.600 0.329 0.000 0.967 8 K CA -0.728 55.766 56.287 0.344 0.000 0.844 8 K CB 1.902 34.497 32.500 0.159 0.000 1.099 8 K HN 0.678 nan 8.250 nan 0.000 0.441 9 I N 5.698 126.346 120.570 0.129 0.000 2.529 9 I HA 0.041 3.768 4.170 -0.738 0.000 0.284 9 I C 0.963 176.970 176.117 -0.183 0.000 1.082 9 I CA -0.380 60.710 61.300 -0.350 0.000 1.406 9 I CB 0.706 38.394 38.000 -0.521 0.000 1.405 9 I HN 0.898 nan 8.210 nan 0.000 0.548 10 I N 4.547 124.988 120.570 -0.216 0.000 4.124 10 I HA 0.299 4.026 4.170 -0.738 0.000 0.311 10 I C 0.173 176.218 176.117 -0.119 0.000 1.259 10 I CA -0.311 60.925 61.300 -0.107 0.000 1.315 10 I CB 0.178 38.154 38.000 -0.039 0.000 1.223 10 I HN 0.514 nan 8.210 nan 0.000 0.441 11 R N 0.807 121.201 120.500 -0.175 0.000 2.680 11 R HA 0.739 4.636 4.340 -0.738 0.000 0.269 11 R C -1.231 174.970 176.300 -0.165 0.000 1.026 11 R CA -0.599 55.424 56.100 -0.129 0.000 0.889 11 R CB 1.755 32.012 30.300 -0.073 0.000 1.241 11 R HN 0.032 nan 8.270 nan 0.000 0.463 12 S N 0.387 116.023 115.700 -0.107 0.000 2.540 12 S HA 0.460 4.487 4.470 -0.738 0.000 0.275 12 S C -1.749 172.840 174.600 -0.020 0.000 1.123 12 S CA -0.631 57.519 58.200 -0.083 0.000 0.907 12 S CB 1.548 64.686 63.200 -0.104 0.000 1.081 12 S HN 0.756 nan 8.310 nan 0.000 0.476 13 E N 2.342 122.551 120.200 0.016 0.000 2.343 13 E HA 0.548 4.455 4.350 -0.738 0.000 0.278 13 E C -0.641 176.003 176.600 0.074 0.000 0.910 13 E CA -0.941 55.482 56.400 0.039 0.000 0.757 13 E CB 0.859 30.573 29.700 0.023 0.000 1.218 13 E HN 0.463 nan 8.360 nan 0.000 0.435 14 N N 0.466 119.211 118.700 0.075 0.000 2.850 14 N HA -0.220 4.078 4.740 -0.738 0.000 0.249 14 N C -0.060 175.511 175.510 0.103 0.000 1.060 14 N CA 1.064 54.154 53.050 0.068 0.000 0.825 14 N CB -1.601 36.915 38.487 0.047 0.000 1.132 14 N HN 0.631 nan 8.380 nan 0.000 0.564 15 F N 1.597 121.545 119.950 -0.002 0.000 2.075 15 F HA -0.098 3.979 4.527 -0.750 0.000 0.297 15 F C 2.345 178.145 175.800 0.000 0.000 1.113 15 F CA 2.391 60.391 58.000 0.000 0.000 1.218 15 F CB -0.241 38.758 39.000 -0.002 0.000 0.984 15 F HN 0.261 nan 8.300 nan 0.000 0.472 16 E N -0.245 119.905 120.200 -0.084 0.000 2.110 16 E HA -0.205 3.702 4.350 -0.738 0.000 0.193 16 E C 2.092 178.596 176.600 -0.160 0.000 0.988 16 E CA 1.313 57.604 56.400 -0.181 0.000 0.804 16 E CB -0.105 29.572 29.700 -0.040 0.000 0.745 16 E HN 0.422 nan 8.360 nan 0.000 0.458 17 E N 0.439 120.587 120.200 -0.087 0.000 2.106 17 E HA -0.185 3.722 4.350 -0.738 0.000 0.192 17 E C 2.182 178.731 176.600 -0.086 0.000 0.984 17 E CA 0.577 56.939 56.400 -0.064 0.000 0.806 17 E CB -0.237 29.448 29.700 -0.026 0.000 0.750 17 E HN 0.274 nan 8.360 nan 0.000 0.458 18 L N 0.935 122.093 121.223 -0.108 0.000 2.046 18 L HA -0.134 3.763 4.340 -0.738 0.000 0.208 18 L C 2.241 179.017 176.870 -0.158 0.000 1.077 18 L CA 1.419 56.194 54.840 -0.108 0.000 0.747 18 L CB -0.495 41.517 42.059 -0.079 0.000 0.896 18 L HN 0.052 nan 8.230 nan 0.000 0.432 19 L N -0.613 120.446 121.223 -0.273 0.000 2.093 19 L HA -0.211 3.686 4.340 -0.738 0.000 0.208 19 L C 2.612 179.393 176.870 -0.148 0.000 1.085 19 L CA 1.481 56.172 54.840 -0.250 0.000 0.755 19 L CB -0.595 41.240 42.059 -0.372 0.000 0.904 19 L HN 0.333 nan 8.230 nan 0.000 0.435 20 K N 0.519 120.841 120.400 -0.130 0.000 2.026 20 K HA -0.171 3.706 4.320 -0.738 0.000 0.208 20 K C 1.978 178.540 176.600 -0.063 0.000 1.048 20 K CA 1.854 58.092 56.287 -0.083 0.000 0.929 20 K CB -0.036 32.423 32.500 -0.068 0.000 0.713 20 K HN 0.286 nan 8.250 nan 0.000 0.439 21 V N -0.822 119.056 119.914 -0.060 0.000 2.970 21 V HA -0.050 3.627 4.120 -0.738 0.000 0.260 21 V C 1.725 177.794 176.094 -0.042 0.000 1.100 21 V CA 1.153 63.427 62.300 -0.044 0.000 1.122 21 V CB -0.482 31.320 31.823 -0.036 0.000 0.721 21 V HN 0.209 nan 8.190 nan 0.000 0.483 22 L N 1.334 122.525 121.223 -0.053 0.000 2.610 22 L HA 0.377 4.275 4.340 -0.738 0.000 0.232 22 L C 1.935 178.779 176.870 -0.043 0.000 1.149 22 L CA 0.859 55.671 54.840 -0.046 0.000 0.872 22 L CB -0.596 41.431 42.059 -0.053 0.000 0.992 22 L HN 0.649 nan 8.230 nan 0.000 0.447 23 G N -0.059 108.714 108.800 -0.045 0.000 2.132 23 G HA2 -0.237 3.280 3.960 -0.738 0.000 0.234 23 G HA3 -0.237 3.280 3.960 -0.738 0.000 0.234 23 G C 0.197 175.074 174.900 -0.039 0.000 0.989 23 G CA -0.030 45.048 45.100 -0.037 0.000 0.676 23 G HN 0.082 nan 8.290 nan 0.000 0.522 24 V N 2.669 122.551 119.914 -0.052 0.000 2.521 24 V HA 0.232 3.909 4.120 -0.738 0.000 0.286 24 V C 1.272 177.339 176.094 -0.045 0.000 1.034 24 V CA -0.085 62.184 62.300 -0.051 0.000 1.045 24 V CB 0.611 32.389 31.823 -0.074 0.000 0.974 24 V HN 0.672 nan 8.190 nan 0.000 0.480 25 N N 3.994 122.675 118.700 -0.032 0.000 2.399 25 N HA 0.111 4.408 4.740 -0.738 0.000 0.250 25 N C 1.040 176.534 175.510 -0.026 0.000 1.272 25 N CA -0.576 52.458 53.050 -0.026 0.000 0.928 25 N CB 1.677 40.153 38.487 -0.017 0.000 1.158 25 N HN 0.335 nan 8.380 nan 0.000 0.463 26 V N 1.487 121.389 119.914 -0.021 0.000 2.407 26 V HA -0.233 3.444 4.120 -0.738 0.000 0.248 26 V C 2.413 178.500 176.094 -0.011 0.000 1.055 26 V CA 1.550 63.839 62.300 -0.018 0.000 1.049 26 V CB -0.705 31.110 31.823 -0.013 0.000 0.662 26 V HN 0.784 nan 8.190 nan 0.000 0.455 27 M N -0.691 118.905 119.600 -0.007 0.000 2.086 27 M HA -0.161 3.876 4.480 -0.738 0.000 0.261 27 M C 2.078 178.379 176.300 0.001 0.000 1.067 27 M CA 2.181 57.480 55.300 -0.001 0.000 1.116 27 M CB -0.507 32.093 32.600 -0.000 0.000 1.348 27 M HN 0.391 nan 8.290 nan 0.000 0.407 28 L N -0.644 120.577 121.223 -0.004 0.000 2.141 28 L HA -0.202 3.695 4.340 -0.738 0.000 0.209 28 L C 2.604 179.472 176.870 -0.002 0.000 1.094 28 L CA 0.919 55.758 54.840 -0.001 0.000 0.763 28 L CB -0.667 41.388 42.059 -0.008 0.000 0.908 28 L HN 0.324 nan 8.230 nan 0.000 0.437 29 R N 0.096 120.584 120.500 -0.019 0.000 2.081 29 R HA -0.125 3.772 4.340 -0.738 0.000 0.235 29 R C 2.299 178.608 176.300 0.015 0.000 1.131 29 R CA 0.967 57.048 56.100 -0.032 0.000 0.960 29 R CB -0.222 30.043 30.300 -0.058 0.000 0.856 29 R HN 0.239 nan 8.270 nan 0.000 0.436 30 K N 0.695 121.106 120.400 0.017 0.000 2.097 30 K HA -0.063 3.814 4.320 -0.738 0.000 0.206 30 K C 2.065 178.693 176.600 0.047 0.000 1.049 30 K CA 0.916 57.223 56.287 0.034 0.000 0.933 30 K CB -0.248 32.265 32.500 0.021 0.000 0.717 30 K HN 0.202 nan 8.250 nan 0.000 0.442 31 I N 1.108 121.701 120.570 0.039 0.000 2.286 31 I HA -0.190 3.537 4.170 -0.738 0.000 0.248 31 I C 2.298 178.456 176.117 0.069 0.000 1.115 31 I CA 1.046 62.372 61.300 0.043 0.000 1.392 31 I CB -1.080 36.939 38.000 0.031 0.000 1.065 31 I HN 0.009 nan 8.210 nan 0.000 0.418 32 A N 0.546 123.421 122.820 0.092 0.000 2.019 32 A HA -0.123 3.754 4.320 -0.738 0.000 0.219 32 A C 2.484 180.215 177.584 0.244 0.000 1.164 32 A CA 1.479 53.619 52.037 0.172 0.000 0.644 32 A CB -0.729 18.380 19.000 0.181 0.000 0.805 32 A HN 0.272 nan 8.150 nan 0.000 0.449 33 V N -0.347 119.687 119.914 0.200 0.000 2.323 33 V HA -0.188 3.489 4.120 -0.738 0.000 0.244 33 V C 3.039 179.175 176.094 0.070 0.000 1.041 33 V CA 1.727 64.119 62.300 0.154 0.000 1.025 33 V CB -1.275 30.627 31.823 0.132 0.000 0.656 33 V HN 0.588 nan 8.190 nan 0.000 0.451 34 A N 0.223 123.077 122.820 0.056 0.000 1.940 34 A HA -0.161 3.717 4.320 -0.738 0.000 0.219 34 A C 2.351 179.951 177.584 0.026 0.000 1.176 34 A CA 2.246 54.303 52.037 0.034 0.000 0.631 34 A CB -0.724 18.293 19.000 0.029 0.000 0.814 34 A HN 0.591 nan 8.150 nan 0.000 0.446 35 A N -0.840 122.002 122.820 0.038 0.000 2.014 35 A HA 0.417 4.294 4.320 -0.738 0.000 0.218 35 A C 1.814 179.401 177.584 0.005 0.000 1.163 35 A CA 1.261 53.315 52.037 0.028 0.000 0.652 35 A CB -0.490 18.536 19.000 0.043 0.000 0.808 35 A HN 1.111 nan 8.150 nan 0.000 0.449 36 A N 0.039 122.851 122.820 -0.014 0.000 2.988 36 A HA 0.521 4.398 4.320 -0.738 0.000 0.288 36 A C 0.440 177.980 177.584 -0.074 0.000 1.385 36 A CA -0.168 51.816 52.037 -0.089 0.000 1.001 36 A CB -0.548 18.299 19.000 -0.255 0.000 1.071 36 A HN 0.151 nan 8.150 nan 0.000 0.608 37 S N 1.382 117.064 115.700 -0.030 0.000 2.474 37 S HA 0.326 4.353 4.470 -0.738 0.000 0.276 37 S C -0.039 174.552 174.600 -0.014 0.000 1.227 37 S CA -0.306 57.882 58.200 -0.020 0.000 1.050 37 S CB 0.049 63.247 63.200 -0.004 0.000 0.939 37 S HN 0.598 nan 8.310 nan 0.000 0.490 38 K N 1.821 122.212 120.400 -0.015 0.000 4.387 38 K HA -0.122 3.755 4.320 -0.738 0.000 0.290 38 K C -2.809 173.803 176.600 0.021 0.000 0.936 38 K CA 0.129 56.417 56.287 0.002 0.000 0.890 38 K CB -1.374 31.132 32.500 0.009 0.000 1.617 38 K HN 0.385 nan 8.250 nan 0.000 0.437 39 P HA 0.232 nan 4.420 nan 0.000 0.283 39 P C -0.823 176.597 177.300 0.199 0.000 1.412 39 P CA -0.239 62.913 63.100 0.086 0.000 0.912 39 P CB 1.322 33.067 31.700 0.076 0.000 1.132 40 A N 3.986 126.888 122.820 0.137 0.000 2.292 40 A HA 0.573 4.450 4.320 -0.738 0.000 0.319 40 A C -0.404 177.232 177.584 0.087 0.000 1.206 40 A CA -0.639 51.491 52.037 0.154 0.000 0.835 40 A CB 1.006 20.068 19.000 0.102 0.000 1.164 40 A HN 0.335 nan 8.150 nan 0.000 0.505 41 V N 3.012 122.970 119.914 0.073 0.000 2.378 41 V HA 0.320 3.997 4.120 -0.738 0.000 0.288 41 V C 0.035 176.195 176.094 0.111 0.000 1.016 41 V CA -0.468 61.808 62.300 -0.039 0.000 0.840 41 V CB 1.314 32.921 31.823 -0.361 0.000 0.994 41 V HN 0.978 nan 8.190 nan 0.000 0.431 42 E N 5.312 125.556 120.200 0.073 0.000 2.134 42 E HA 0.574 4.481 4.350 -0.738 0.000 0.278 42 E C -1.240 175.446 176.600 0.143 0.000 0.959 42 E CA -0.476 56.006 56.400 0.138 0.000 0.783 42 E CB 1.176 30.951 29.700 0.124 0.000 1.095 42 E HN 0.632 nan 8.360 nan 0.000 0.399 43 I N 4.299 125.028 120.570 0.266 0.000 2.433 43 I HA 0.315 4.042 4.170 -0.738 0.000 0.292 43 I C -0.436 175.837 176.117 0.261 0.000 1.001 43 I CA -0.869 60.587 61.300 0.260 0.000 1.119 43 I CB 1.833 40.056 38.000 0.372 0.000 1.289 43 I HN 0.312 nan 8.210 nan 0.000 0.438 44 K N 6.019 126.562 120.400 0.238 0.000 2.425 44 K HA 0.364 4.242 4.320 -0.738 0.000 0.259 44 K C -0.871 175.727 176.600 -0.003 0.000 0.978 44 K CA -0.599 55.767 56.287 0.133 0.000 0.883 44 K CB 2.003 34.574 32.500 0.119 0.000 1.110 44 K HN 0.490 nan 8.250 nan 0.000 0.436 45 Q N 3.003 122.757 119.800 -0.077 0.000 2.307 45 Q HA 0.163 4.060 4.340 -0.738 0.000 0.262 45 Q C -1.024 174.815 176.000 -0.269 0.000 0.961 45 Q CA -0.413 55.153 55.803 -0.396 0.000 0.882 45 Q CB 1.109 29.633 28.738 -0.357 0.000 1.264 45 Q HN 0.515 nan 8.270 nan 0.000 0.446 46 E N 3.632 123.633 120.200 -0.331 0.000 2.593 46 E HA 0.310 4.218 4.350 -0.738 0.000 0.232 46 E C 0.122 176.622 176.600 -0.167 0.000 1.026 46 E CA -0.049 56.243 56.400 -0.180 0.000 0.772 46 E CB 1.232 30.854 29.700 -0.130 0.000 1.310 46 E HN 1.040 nan 8.360 nan 0.000 0.413 47 G N 3.709 112.443 108.800 -0.111 0.000 2.565 47 G HA2 -0.359 3.159 3.960 -0.738 0.000 0.295 47 G HA3 -0.359 3.159 3.960 -0.738 0.000 0.295 47 G C 0.480 175.381 174.900 0.003 0.000 1.165 47 G CA 0.389 45.474 45.100 -0.024 0.000 0.977 47 G HN 0.536 nan 8.290 nan 0.000 0.546 48 D N 1.421 121.879 120.400 0.096 0.000 2.339 48 D HA 0.304 4.501 4.640 -0.738 0.000 0.217 48 D C 0.932 177.316 176.300 0.141 0.000 1.050 48 D CA 0.952 55.112 54.000 0.267 0.000 0.856 48 D CB 0.152 41.135 40.800 0.306 0.000 0.922 48 D HN 0.352 nan 8.370 nan 0.000 0.518 49 T N 0.339 114.829 114.554 -0.107 0.000 2.837 49 T HA 0.450 4.357 4.350 -0.738 0.000 0.285 49 T C -0.353 174.088 174.700 -0.433 0.000 0.984 49 T CA -0.303 61.702 62.100 -0.160 0.000 1.049 49 T CB 0.899 69.695 68.868 -0.120 0.000 0.947 49 T HN -0.204 nan 8.240 nan 0.000 0.472 50 F N 1.956 121.563 119.950 -0.572 0.000 2.565 50 F HA 0.506 4.609 4.527 -0.707 0.000 0.313 50 F C -0.578 174.919 175.800 -0.504 0.000 1.091 50 F CA -1.268 56.351 58.000 -0.634 0.000 0.915 50 F CB 1.659 39.948 39.000 -1.186 0.000 1.208 50 F HN 0.542 nan 8.300 nan 0.000 0.453 51 Y N 4.278 124.463 120.300 -0.192 0.000 2.341 51 Y HA 0.779 4.900 4.550 -0.715 0.000 0.338 51 Y C -1.425 174.443 175.900 -0.053 0.000 0.965 51 Y CA -1.130 56.892 58.100 -0.130 0.000 1.108 51 Y CB 0.999 39.406 38.460 -0.088 0.000 1.180 51 Y HN 0.465 nan 8.280 nan 0.000 0.458 52 I N 7.016 127.230 120.570 -0.593 0.000 2.447 52 I HA 0.390 4.117 4.170 -0.738 0.000 0.287 52 I C -1.033 174.681 176.117 -0.673 0.000 1.023 52 I CA -0.970 60.043 61.300 -0.478 0.000 1.083 52 I CB 1.979 39.832 38.000 -0.245 0.000 1.245 52 I HN 0.545 nan 8.210 nan 0.000 0.434 53 K N 6.069 126.148 120.400 -0.535 0.000 2.323 53 K HA 0.648 4.525 4.320 -0.738 0.000 0.259 53 K C -1.565 174.938 176.600 -0.163 0.000 0.947 53 K CA -0.514 55.573 56.287 -0.334 0.000 0.819 53 K CB 1.969 34.360 32.500 -0.180 0.000 1.109 53 K HN 0.407 nan 8.250 nan 0.000 0.429 54 V N 3.277 123.111 119.914 -0.133 0.000 2.370 54 V HA 0.309 3.987 4.120 -0.738 0.000 0.283 54 V C -0.610 175.460 176.094 -0.040 0.000 1.023 54 V CA -0.626 61.621 62.300 -0.089 0.000 0.857 54 V CB 1.489 33.246 31.823 -0.109 0.000 0.985 54 V HN 0.784 nan 8.190 nan 0.000 0.443 55 S N 3.382 119.077 115.700 -0.009 0.000 2.473 55 S HA 0.781 4.808 4.470 -0.738 0.000 0.307 55 S C 0.160 174.768 174.600 0.014 0.000 1.094 55 S CA -0.613 57.592 58.200 0.008 0.000 1.070 55 S CB 1.851 65.064 63.200 0.022 0.000 1.019 55 S HN 0.986 nan 8.310 nan 0.000 0.480 56 T N -1.649 112.909 114.554 0.007 0.000 2.773 56 T HA 0.446 4.354 4.350 -0.738 0.000 0.278 56 T C 1.376 176.081 174.700 0.008 0.000 1.011 56 T CA -0.183 61.920 62.100 0.005 0.000 1.014 56 T CB 0.640 69.502 68.868 -0.009 0.000 1.293 56 T HN 0.453 nan 8.240 nan 0.000 0.554 57 T N -1.161 113.397 114.554 0.007 0.000 2.962 57 T HA -0.070 3.837 4.350 -0.738 0.000 0.270 57 T C 1.832 176.538 174.700 0.010 0.000 1.088 57 T CA 1.384 63.489 62.100 0.009 0.000 1.127 57 T CB -0.624 68.248 68.868 0.008 0.000 0.883 57 T HN 0.951 nan 8.240 nan 0.000 0.493 58 V N -0.337 119.582 119.914 0.009 0.000 3.379 58 V HA 0.466 4.143 4.120 -0.738 0.000 0.249 58 V C 0.573 176.674 176.094 0.012 0.000 1.184 58 V CA 0.036 62.343 62.300 0.012 0.000 1.106 58 V CB -0.309 31.523 31.823 0.014 0.000 0.826 58 V HN 0.735 nan 8.190 nan 0.000 0.465 59 R N -0.559 119.947 120.500 0.010 0.000 2.716 59 R HA 0.544 4.441 4.340 -0.738 0.000 0.271 59 R C -1.713 174.591 176.300 0.007 0.000 1.028 59 R CA -0.216 55.890 56.100 0.010 0.000 0.883 59 R CB 1.558 31.865 30.300 0.011 0.000 1.250 59 R HN 0.113 nan 8.270 nan 0.000 0.465 60 T N 1.329 115.888 114.554 0.009 0.000 2.848 60 T HA 0.461 4.368 4.350 -0.738 0.000 0.285 60 T C -1.097 173.604 174.700 0.001 0.000 0.995 60 T CA -0.389 61.714 62.100 0.006 0.000 0.970 60 T CB 1.842 70.722 68.868 0.019 0.000 0.976 60 T HN 0.532 nan 8.240 nan 0.000 0.441 61 T N 3.418 117.960 114.554 -0.020 0.000 2.863 61 T HA 0.544 4.452 4.350 -0.738 0.000 0.285 61 T C -0.709 173.951 174.700 -0.066 0.000 1.009 61 T CA -0.759 61.323 62.100 -0.029 0.000 0.989 61 T CB 1.566 70.410 68.868 -0.039 0.000 1.004 61 T HN 0.534 nan 8.240 nan 0.000 0.455 62 E N 2.066 122.237 120.200 -0.049 0.000 2.272 62 E HA 0.627 4.534 4.350 -0.738 0.000 0.269 62 E C -0.703 175.863 176.600 -0.055 0.000 0.877 62 E CA -0.756 55.578 56.400 -0.110 0.000 0.755 62 E CB 2.115 31.816 29.700 0.002 0.000 1.192 62 E HN 0.626 nan 8.360 nan 0.000 0.422 63 I N -0.460 120.038 120.570 -0.120 0.000 2.689 63 I HA 0.602 4.330 4.170 -0.738 0.000 0.299 63 I C -0.962 175.134 176.117 -0.034 0.000 1.059 63 I CA -0.883 60.428 61.300 0.018 0.000 1.055 63 I CB 2.147 40.234 38.000 0.145 0.000 1.243 63 I HN 0.241 nan 8.210 nan 0.000 0.425 64 N N 4.907 123.612 118.700 0.008 0.000 2.346 64 N HA 0.636 4.933 4.740 -0.738 0.000 0.289 64 N C -1.602 173.801 175.510 -0.177 0.000 1.027 64 N CA -0.251 52.764 53.050 -0.060 0.000 0.864 64 N CB 2.570 41.086 38.487 0.049 0.000 1.370 64 N HN 0.685 nan 8.380 nan 0.000 0.481 65 F N -0.596 119.160 119.950 -0.323 0.000 2.668 65 F HA 0.560 4.637 4.527 -0.749 0.000 0.309 65 F C -1.009 174.707 175.800 -0.141 0.000 1.117 65 F CA -1.133 56.582 58.000 -0.476 0.000 0.951 65 F CB 1.588 39.806 39.000 -1.304 0.000 1.323 65 F HN 0.067 nan 8.300 nan 0.000 0.451 66 K N 2.229 122.726 120.400 0.161 0.000 2.270 66 K HA 0.649 4.526 4.320 -0.738 0.000 0.255 66 K C -1.188 175.569 176.600 0.261 0.000 0.936 66 K CA -0.899 55.494 56.287 0.175 0.000 0.809 66 K CB 2.131 34.695 32.500 0.106 0.000 1.131 66 K HN 0.758 nan 8.250 nan 0.000 0.427 67 V N 3.422 123.482 119.914 0.244 0.000 2.584 67 V HA 0.030 3.707 4.120 -0.738 0.000 0.303 67 V C 1.375 177.517 176.094 0.079 0.000 1.035 67 V CA 1.950 64.300 62.300 0.083 0.000 1.172 67 V CB 0.435 32.242 31.823 -0.027 0.000 0.896 67 V HN 1.180 nan 8.190 nan 0.000 0.486 68 G N 3.879 112.695 108.800 0.027 0.000 2.176 68 G HA2 -0.200 3.317 3.960 -0.738 0.000 0.253 68 G HA3 -0.200 3.317 3.960 -0.738 0.000 0.253 68 G C -0.034 174.900 174.900 0.057 0.000 0.979 68 G CA 0.189 45.310 45.100 0.035 0.000 0.641 68 G HN 0.699 nan 8.290 nan 0.000 0.530 69 E N 0.821 121.080 120.200 0.098 0.000 2.176 69 E HA 0.410 4.317 4.350 -0.738 0.000 0.267 69 E C -0.229 176.478 176.600 0.179 0.000 0.893 69 E CA -0.680 55.791 56.400 0.118 0.000 0.761 69 E CB 1.422 31.198 29.700 0.125 0.000 1.133 69 E HN 0.500 nan 8.360 nan 0.000 0.409 70 E N 2.419 122.691 120.200 0.120 0.000 2.413 70 E HA 0.167 4.074 4.350 -0.738 0.000 0.263 70 E C -0.529 176.212 176.600 0.234 0.000 1.015 70 E CA 0.402 56.866 56.400 0.106 0.000 0.916 70 E CB 0.374 30.079 29.700 0.009 0.000 0.947 70 E HN 0.289 nan 8.360 nan 0.000 0.440 71 F N -1.326 118.631 119.950 0.011 0.000 2.685 71 F HA 0.521 4.585 4.527 -0.771 0.000 0.315 71 F C -0.827 174.991 175.800 0.030 0.000 1.126 71 F CA -1.226 56.802 58.000 0.045 0.000 0.950 71 F CB 1.202 40.267 39.000 0.107 0.000 1.360 71 F HN 0.166 nan 8.300 nan 0.000 0.469 72 E N 1.039 121.297 120.200 0.098 0.000 2.171 72 E HA 0.445 4.352 4.350 -0.738 0.000 0.271 72 E C -1.001 175.634 176.600 0.058 0.000 0.916 72 E CA -0.615 55.770 56.400 -0.025 0.000 0.774 72 E CB 2.417 32.139 29.700 0.037 0.000 1.128 72 E HN 0.808 nan 8.360 nan 0.000 0.403 73 E N 2.004 122.180 120.200 -0.040 0.000 2.296 73 E HA 0.377 4.284 4.350 -0.738 0.000 0.224 73 E C -0.800 175.807 176.600 0.012 0.000 0.949 73 E CA -0.910 55.523 56.400 0.055 0.000 0.879 73 E CB 1.164 30.949 29.700 0.142 0.000 1.922 73 E HN 0.199 nan 8.360 nan 0.000 0.437 74 Q N 0.824 120.640 119.800 0.027 0.000 2.342 74 Q HA 0.346 4.243 4.340 -0.738 0.000 0.267 74 Q C -0.700 175.315 176.000 0.025 0.000 1.038 74 Q CA -0.817 54.996 55.803 0.016 0.000 0.832 74 Q CB 2.257 31.008 28.738 0.021 0.000 1.323 74 Q HN 0.686 nan 8.270 nan 0.000 0.448 75 T N -2.146 112.419 114.554 0.019 0.000 2.734 75 T HA 0.001 3.908 4.350 -0.738 0.000 0.314 75 T C 1.148 175.873 174.700 0.041 0.000 1.057 75 T CA -0.442 61.679 62.100 0.034 0.000 1.047 75 T CB 0.613 69.490 68.868 0.015 0.000 0.991 75 T HN 0.411 nan 8.240 nan 0.000 0.540 76 V N 1.227 121.174 119.914 0.056 0.000 2.594 76 V HA -0.103 3.574 4.120 -0.738 0.000 0.253 76 V C 1.940 178.066 176.094 0.052 0.000 1.069 76 V CA 2.443 64.790 62.300 0.077 0.000 1.082 76 V CB -1.012 30.871 31.823 0.101 0.000 0.680 76 V HN 1.031 nan 8.190 nan 0.000 0.469 77 D N -1.016 119.393 120.400 0.014 0.000 2.328 77 D HA 0.196 4.393 4.640 -0.738 0.000 0.221 77 D C 1.384 177.687 176.300 0.006 0.000 1.072 77 D CA 0.847 54.843 54.000 -0.006 0.000 0.850 77 D CB 0.203 40.986 40.800 -0.029 0.000 0.922 77 D HN 0.666 nan 8.370 nan 0.000 0.516 78 G N 0.893 109.704 108.800 0.017 0.000 2.141 78 G HA2 -0.268 3.250 3.960 -0.738 0.000 0.231 78 G HA3 -0.268 3.250 3.960 -0.738 0.000 0.231 78 G C 0.003 174.908 174.900 0.008 0.000 0.984 78 G CA -0.461 44.649 45.100 0.017 0.000 0.660 78 G HN 0.398 nan 8.290 nan 0.000 0.525 79 R N 0.800 121.302 120.500 0.003 0.000 2.297 79 R HA 0.450 4.347 4.340 -0.738 0.000 0.308 79 R C -2.550 173.745 176.300 -0.007 0.000 1.029 79 R CA -1.861 54.236 56.100 -0.004 0.000 0.929 79 R CB 0.903 31.197 30.300 -0.010 0.000 1.046 79 R HN 0.069 nan 8.270 nan 0.000 0.461 80 P HA -0.061 nan 4.420 nan 0.000 0.265 80 P C -0.507 176.774 177.300 -0.033 0.000 1.193 80 P CA -0.210 62.881 63.100 -0.014 0.000 0.765 80 P CB 0.442 32.137 31.700 -0.010 0.000 0.823 81 C N 1.386 120.655 119.300 -0.052 0.000 3.171 81 C HA 0.693 4.711 4.460 -0.738 0.000 0.308 81 C C -0.667 174.240 174.990 -0.138 0.000 1.334 81 C CA -1.243 57.723 59.018 -0.086 0.000 1.473 81 C CB 1.502 29.189 27.740 -0.088 0.000 1.866 81 C HN 0.524 nan 8.230 nan 0.000 0.465 82 K N 1.741 122.047 120.400 -0.157 0.000 2.213 82 K HA 0.651 4.528 4.320 -0.738 0.000 0.270 82 K C -0.424 175.985 176.600 -0.318 0.000 1.002 82 K CA 0.163 56.322 56.287 -0.213 0.000 0.868 82 K CB 1.036 33.455 32.500 -0.136 0.000 1.093 82 K HN 0.864 nan 8.250 nan 0.000 0.454 83 S N 3.284 118.643 115.700 -0.568 0.000 2.578 83 S HA 0.598 4.625 4.470 -0.738 0.000 0.301 83 S C -1.558 172.713 174.600 -0.548 0.000 1.091 83 S CA -0.820 56.958 58.200 -0.704 0.000 1.032 83 S CB 1.300 63.805 63.200 -1.159 0.000 1.064 83 S HN 0.561 nan 8.310 nan 0.000 0.508 84 L N 2.832 123.833 121.223 -0.370 0.000 2.528 84 L HA 0.594 4.491 4.340 -0.738 0.000 0.267 84 L C -1.443 175.249 176.870 -0.296 0.000 0.961 84 L CA -0.371 54.350 54.840 -0.199 0.000 0.866 84 L CB 1.423 43.386 42.059 -0.160 0.000 1.248 84 L HN 0.453 nan 8.230 nan 0.000 0.404 85 V N 5.059 124.807 119.914 -0.277 0.000 2.481 85 V HA 0.600 4.277 4.120 -0.738 0.000 0.286 85 V C 0.010 175.885 176.094 -0.365 0.000 1.042 85 V CA -0.575 61.427 62.300 -0.497 0.000 0.928 85 V CB 1.623 32.996 31.823 -0.751 0.000 0.986 85 V HN 0.739 nan 8.190 nan 0.000 0.462 86 K N 2.569 122.735 120.400 -0.389 0.000 2.443 86 K HA 0.451 4.328 4.320 -0.738 0.000 0.251 86 K C -1.480 174.957 176.600 -0.271 0.000 0.972 86 K CA -0.700 55.431 56.287 -0.259 0.000 0.833 86 K CB 2.390 34.813 32.500 -0.128 0.000 1.317 86 K HN 0.549 nan 8.250 nan 0.000 0.441 87 W N 1.434 122.722 121.300 -0.020 0.000 2.218 87 W HA 0.114 4.342 4.660 -0.721 0.000 0.326 87 W C 1.421 177.938 176.519 -0.004 0.000 1.276 87 W CA 0.159 57.507 57.345 0.006 0.000 1.210 87 W CB 0.788 30.279 29.460 0.052 0.000 1.143 87 W HN 0.783 nan 8.180 nan 0.000 0.563 88 E N 1.073 121.454 120.200 0.302 0.000 2.290 88 E HA 0.013 3.921 4.350 -0.738 0.000 0.197 88 E C 0.442 177.141 176.600 0.165 0.000 0.948 88 E CA 0.812 57.314 56.400 0.169 0.000 0.895 88 E CB 0.419 30.184 29.700 0.108 0.000 0.865 88 E HN 0.389 nan 8.360 nan 0.000 0.486 89 S N -1.501 114.326 115.700 0.212 0.000 2.727 89 S HA 0.142 4.169 4.470 -0.738 0.000 0.278 89 S C 0.537 175.188 174.600 0.084 0.000 1.186 89 S CA -0.619 57.652 58.200 0.118 0.000 0.836 89 S CB 0.949 64.207 63.200 0.097 0.000 1.186 89 S HN 0.112 nan 8.310 nan 0.000 0.499 90 E N 0.423 120.618 120.200 -0.008 0.000 2.153 90 E HA -0.090 3.817 4.350 -0.738 0.000 0.194 90 E C 0.443 177.006 176.600 -0.061 0.000 0.988 90 E CA 1.219 57.544 56.400 -0.125 0.000 0.811 90 E CB -0.106 29.539 29.700 -0.091 0.000 0.746 90 E HN 0.535 nan 8.360 nan 0.000 0.466 91 N N 0.157 118.925 118.700 0.113 0.000 2.200 91 N HA 0.075 4.372 4.740 -0.738 0.000 0.224 91 N C -0.815 174.967 175.510 0.453 0.000 1.179 91 N CA 0.078 53.258 53.050 0.217 0.000 0.877 91 N CB 1.165 39.697 38.487 0.075 0.000 1.072 91 N HN -0.017 nan 8.380 nan 0.000 0.519 92 K N 1.537 122.249 120.400 0.521 0.000 2.513 92 K HA 0.364 4.241 4.320 -0.738 0.000 0.251 92 K C -1.058 175.814 176.600 0.454 0.000 0.939 92 K CA -0.536 56.029 56.287 0.464 0.000 0.793 92 K CB 1.746 34.400 32.500 0.256 0.000 1.241 92 K HN -0.044 nan 8.250 nan 0.000 0.431 93 M N 1.849 121.552 119.600 0.172 0.000 2.598 93 M HA 0.635 4.672 4.480 -0.738 0.000 0.317 93 M C -1.377 174.788 176.300 -0.225 0.000 1.179 93 M CA -0.916 54.271 55.300 -0.188 0.000 0.936 93 M CB 2.010 34.217 32.600 -0.655 0.000 1.713 93 M HN 0.178 nan 8.290 nan 0.000 0.460 94 V N 1.601 121.310 119.914 -0.341 0.000 2.656 94 V HA 0.536 4.214 4.120 -0.738 0.000 0.307 94 V C -1.075 174.621 176.094 -0.663 0.000 1.051 94 V CA -0.696 61.364 62.300 -0.400 0.000 0.893 94 V CB 1.808 33.497 31.823 -0.223 0.000 0.999 94 V HN 1.090 nan 8.190 nan 0.000 0.426 95 C N 4.148 122.884 119.300 -0.941 0.000 2.369 95 C HA 0.736 4.753 4.460 -0.738 0.000 0.322 95 C C -0.463 174.090 174.990 -0.729 0.000 1.258 95 C CA -0.312 58.028 59.018 -1.131 0.000 1.487 95 C CB 0.601 26.950 27.740 -2.317 0.000 2.165 95 C HN 0.928 nan 8.230 nan 0.000 0.483 96 E N 3.612 123.516 120.200 -0.494 0.000 2.191 96 E HA 0.445 4.352 4.350 -0.738 0.000 0.274 96 E C -0.897 175.521 176.600 -0.302 0.000 0.948 96 E CA -0.262 55.943 56.400 -0.326 0.000 0.802 96 E CB 1.861 31.422 29.700 -0.232 0.000 1.137 96 E HN 0.725 nan 8.360 nan 0.000 0.397 97 Q N 1.293 120.961 119.800 -0.220 0.000 2.353 97 Q HA 0.468 4.366 4.340 -0.738 0.000 0.268 97 Q C -1.037 174.882 176.000 -0.135 0.000 1.045 97 Q CA -0.920 54.773 55.803 -0.184 0.000 0.811 97 Q CB 2.058 30.722 28.738 -0.124 0.000 1.305 97 Q HN 0.102 nan 8.270 nan 0.000 0.447 98 K N 1.911 122.232 120.400 -0.132 0.000 2.463 98 K HA 0.418 4.295 4.320 -0.738 0.000 0.255 98 K C -0.909 175.641 176.600 -0.083 0.000 0.942 98 K CA -0.441 55.788 56.287 -0.097 0.000 0.814 98 K CB 1.542 33.986 32.500 -0.094 0.000 1.122 98 K HN 0.391 nan 8.250 nan 0.000 0.425 99 L N 3.869 125.055 121.223 -0.062 0.000 2.485 99 L HA 0.017 3.914 4.340 -0.738 0.000 0.275 99 L C 1.303 178.145 176.870 -0.047 0.000 1.207 99 L CA -0.054 54.756 54.840 -0.050 0.000 0.855 99 L CB 0.221 42.257 42.059 -0.038 0.000 1.114 99 L HN 0.619 nan 8.230 nan 0.000 0.485 100 L N 1.550 122.748 121.223 -0.042 0.000 2.056 100 L HA -0.063 3.834 4.340 -0.738 0.000 0.207 100 L C 0.999 177.853 176.870 -0.026 0.000 1.078 100 L CA 1.466 56.285 54.840 -0.034 0.000 0.749 100 L CB -0.246 41.796 42.059 -0.028 0.000 0.901 100 L HN 0.571 nan 8.230 nan 0.000 0.433 101 K N -1.062 119.324 120.400 -0.023 0.000 2.371 101 K HA 0.500 4.377 4.320 -0.738 0.000 0.251 101 K C -0.103 176.485 176.600 -0.020 0.000 0.934 101 K CA 0.180 56.456 56.287 -0.019 0.000 0.798 101 K CB 1.994 34.486 32.500 -0.014 0.000 1.204 101 K HN 0.103 nan 8.250 nan 0.000 0.427 102 G N 1.986 110.774 108.800 -0.019 0.000 2.642 102 G HA2 -0.222 3.295 3.960 -0.738 0.000 0.231 102 G HA3 -0.222 3.295 3.960 -0.738 0.000 0.231 102 G C -0.982 173.905 174.900 -0.021 0.000 1.338 102 G CA -0.435 44.654 45.100 -0.018 0.000 0.883 102 G HN 0.578 nan 8.290 nan 0.000 0.570 103 E N -1.131 119.056 120.200 -0.021 0.000 2.433 103 E HA 0.698 4.605 4.350 -0.738 0.000 0.273 103 E C 0.233 176.820 176.600 -0.022 0.000 0.950 103 E CA -0.419 55.967 56.400 -0.023 0.000 0.796 103 E CB 2.114 31.801 29.700 -0.021 0.000 1.330 103 E HN 1.575 nan 8.360 nan 0.000 0.455 104 G N 0.687 109.472 108.800 -0.024 0.000 2.342 104 G HA2 0.386 3.903 3.960 -0.738 0.000 0.297 104 G HA3 0.386 3.903 3.960 -0.738 0.000 0.297 104 G C -2.906 171.979 174.900 -0.025 0.000 1.313 104 G CA -0.870 44.215 45.100 -0.024 0.000 0.830 104 G HN 0.333 nan 8.290 nan 0.000 0.506 105 P HA 0.313 nan 4.420 nan 0.000 0.269 105 P C -0.418 176.865 177.300 -0.028 0.000 1.209 105 P CA -0.143 62.943 63.100 -0.024 0.000 0.776 105 P CB 0.487 32.174 31.700 -0.023 0.000 0.876 106 K N 1.289 121.671 120.400 -0.030 0.000 2.447 106 K HA 0.266 4.143 4.320 -0.738 0.000 0.281 106 K C 0.354 176.935 176.600 -0.032 0.000 1.031 106 K CA 0.171 56.436 56.287 -0.037 0.000 1.019 106 K CB -0.052 32.424 32.500 -0.040 0.000 0.918 106 K HN 0.553 nan 8.250 nan 0.000 0.476 107 T N -0.830 113.702 114.554 -0.036 0.000 2.887 107 T HA 0.629 4.536 4.350 -0.738 0.000 0.288 107 T C -0.337 174.339 174.700 -0.040 0.000 1.021 107 T CA -0.942 61.148 62.100 -0.018 0.000 1.000 107 T CB 1.679 70.550 68.868 0.004 0.000 1.034 107 T HN 0.544 nan 8.240 nan 0.000 0.467 108 S N 1.087 116.778 115.700 -0.016 0.000 2.656 108 S HA 0.872 4.899 4.470 -0.738 0.000 0.273 108 S C -1.600 173.032 174.600 0.053 0.000 1.168 108 S CA -1.175 56.975 58.200 -0.083 0.000 0.817 108 S CB 1.612 64.736 63.200 -0.128 0.000 1.146 108 S HN 1.267 nan 8.310 nan 0.000 0.475 109 W N 0.064 121.312 121.300 -0.087 0.000 3.075 109 W HA 0.717 5.345 4.660 -0.053 0.000 0.334 109 W C -1.515 174.944 176.519 -0.099 0.000 1.243 109 W CA -0.553 56.747 57.345 -0.076 0.000 1.170 109 W CB 0.774 30.190 29.460 -0.074 0.000 1.452 109 W HN 1.094 nan 8.180 nan 0.000 0.572 110 T N -0.537 114.232 114.554 0.358 0.000 2.896 110 T HA 0.797 4.704 4.350 -0.738 0.000 0.297 110 T C -1.505 173.385 174.700 0.317 0.000 1.108 110 T CA -0.864 61.365 62.100 0.215 0.000 1.004 110 T CB 2.431 71.350 68.868 0.085 0.000 1.159 110 T HN 0.545 nan 8.240 nan 0.000 0.499 111 L N 1.038 122.397 121.223 0.226 0.000 2.436 111 L HA 0.680 4.577 4.340 -0.738 0.000 0.268 111 L C -0.610 176.436 176.870 0.293 0.000 0.974 111 L CA -0.675 54.279 54.840 0.190 0.000 0.826 111 L CB 2.267 44.371 42.059 0.075 0.000 1.291 111 L HN 0.890 nan 8.230 nan 0.000 0.406 112 E N 2.978 123.351 120.200 0.289 0.000 2.272 112 E HA 0.474 4.381 4.350 -0.738 0.000 0.269 112 E C -1.857 174.815 176.600 0.119 0.000 0.877 112 E CA -0.838 55.731 56.400 0.282 0.000 0.755 112 E CB 2.651 32.451 29.700 0.167 0.000 1.192 112 E HN 0.391 nan 8.360 nan 0.000 0.422 113 L N 4.233 125.429 121.223 -0.045 0.000 2.276 113 L HA 0.342 4.239 4.340 -0.738 0.000 0.286 113 L C -0.021 176.807 176.870 -0.069 0.000 1.024 113 L CA -0.126 54.574 54.840 -0.235 0.000 0.826 113 L CB 1.290 42.973 42.059 -0.628 0.000 1.211 113 L HN 0.689 nan 8.230 nan 0.000 0.422 114 T N 0.393 114.942 114.554 -0.009 0.000 2.868 114 T HA 0.147 4.054 4.350 -0.738 0.000 0.292 114 T C 1.166 175.879 174.700 0.022 0.000 1.028 114 T CA -0.405 61.709 62.100 0.023 0.000 1.059 114 T CB 0.637 69.530 68.868 0.043 0.000 0.991 114 T HN 0.577 nan 8.240 nan 0.000 0.531 115 N N 1.045 119.758 118.700 0.023 0.000 2.205 115 N HA -0.092 4.205 4.740 -0.738 0.000 0.186 115 N C 1.169 176.697 175.510 0.030 0.000 1.015 115 N CA 1.227 54.290 53.050 0.021 0.000 0.862 115 N CB -0.392 38.105 38.487 0.018 0.000 0.986 115 N HN 0.650 nan 8.380 nan 0.000 0.429 116 D N -0.977 119.446 120.400 0.039 0.000 2.371 116 D HA 0.096 4.293 4.640 -0.738 0.000 0.221 116 D C 1.115 177.456 176.300 0.067 0.000 0.986 116 D CA 0.860 54.888 54.000 0.046 0.000 0.899 116 D CB -0.176 40.652 40.800 0.046 0.000 0.902 116 D HN 0.359 nan 8.370 nan 0.000 0.530 117 G N 0.898 109.750 108.800 0.086 0.000 2.134 117 G HA2 -0.233 3.284 3.960 -0.738 0.000 0.209 117 G HA3 -0.233 3.284 3.960 -0.738 0.000 0.209 117 G C -0.035 175.023 174.900 0.263 0.000 0.993 117 G CA -0.383 44.803 45.100 0.145 0.000 0.669 117 G HN 0.329 nan 8.290 nan 0.000 0.519 118 E N -0.799 119.520 120.200 0.197 0.000 2.283 118 E HA 0.625 4.532 4.350 -0.738 0.000 0.267 118 E C -0.410 176.250 176.600 0.099 0.000 1.045 118 E CA -0.912 55.627 56.400 0.232 0.000 0.884 118 E CB 1.888 31.677 29.700 0.148 0.000 1.106 118 E HN 0.186 nan 8.360 nan 0.000 0.408 119 L N 3.185 124.409 121.223 0.000 0.000 2.287 119 L HA 0.410 4.307 4.340 -0.738 0.000 0.287 119 L C -1.201 175.685 176.870 0.027 0.000 1.022 119 L CA -0.075 54.601 54.840 -0.274 0.000 0.814 119 L CB 0.758 42.234 42.059 -0.972 0.000 1.217 119 L HN 0.437 nan 8.230 nan 0.000 0.420 120 I N 4.554 125.149 120.570 0.042 0.000 2.354 120 I HA 0.329 4.056 4.170 -0.738 0.000 0.292 120 I C -0.818 175.367 176.117 0.113 0.000 0.989 120 I CA -0.518 60.843 61.300 0.101 0.000 1.188 120 I CB 1.614 39.663 38.000 0.083 0.000 1.342 120 I HN 0.550 nan 8.210 nan 0.000 0.457 121 D N 5.780 126.271 120.400 0.152 0.000 2.425 121 D HA 0.300 4.498 4.640 -0.738 0.000 0.240 121 D C -0.618 175.759 176.300 0.129 0.000 1.080 121 D CA -0.185 53.894 54.000 0.132 0.000 0.836 121 D CB 1.608 42.520 40.800 0.187 0.000 1.125 121 D HN 0.585 nan 8.370 nan 0.000 0.525 122 T N 1.142 115.778 114.554 0.137 0.000 2.885 122 T HA 0.756 4.663 4.350 -0.738 0.000 0.285 122 T C 0.012 174.811 174.700 0.166 0.000 1.019 122 T CA -0.880 61.297 62.100 0.128 0.000 1.010 122 T CB 1.242 70.171 68.868 0.102 0.000 1.022 122 T HN 0.358 nan 8.240 nan 0.000 0.466 123 M N 2.865 122.551 119.600 0.144 0.000 2.327 123 M HA 0.484 4.521 4.480 -0.738 0.000 0.298 123 M C -0.667 175.697 176.300 0.106 0.000 1.065 123 M CA -0.731 54.665 55.300 0.160 0.000 0.916 123 M CB 2.799 35.494 32.600 0.158 0.000 1.630 123 M HN 0.986 nan 8.290 nan 0.000 0.442 124 T N -0.014 114.590 114.554 0.083 0.000 2.893 124 T HA 0.950 4.858 4.350 -0.738 0.000 0.293 124 T C -0.979 173.736 174.700 0.025 0.000 1.027 124 T CA -0.833 61.294 62.100 0.044 0.000 0.988 124 T CB 2.209 71.094 68.868 0.028 0.000 1.043 124 T HN 0.841 nan 8.240 nan 0.000 0.461 125 A N 2.243 125.069 122.820 0.010 0.000 2.488 125 A HA 0.778 4.655 4.320 -0.738 0.000 0.298 125 A C -0.053 177.526 177.584 -0.009 0.000 1.044 125 A CA -0.444 51.591 52.037 -0.004 0.000 0.693 125 A CB 0.862 19.857 19.000 -0.009 0.000 1.272 125 A HN 0.955 nan 8.150 nan 0.000 0.402 126 D N 0.296 120.688 120.400 -0.013 0.000 3.996 126 D HA -0.213 3.984 4.640 -0.738 0.000 0.140 126 D C 0.245 176.540 176.300 -0.009 0.000 0.829 126 D CA 2.696 56.688 54.000 -0.013 0.000 1.111 126 D CB -0.324 40.467 40.800 -0.015 0.000 0.516 126 D HN 0.883 nan 8.370 nan 0.000 0.517 127 D N -0.047 120.349 120.400 -0.007 0.000 2.819 127 D HA 0.234 4.432 4.640 -0.738 0.000 0.326 127 D C -0.592 175.708 176.300 -0.000 0.000 1.408 127 D CA -0.104 53.894 54.000 -0.003 0.000 0.811 127 D CB -0.221 40.577 40.800 -0.004 0.000 1.148 127 D HN 0.181 nan 8.370 nan 0.000 0.457 128 V N 0.755 120.669 119.914 -0.000 0.000 2.398 128 V HA 0.348 4.026 4.120 -0.738 0.000 0.286 128 V C 0.134 176.237 176.094 0.015 0.000 1.026 128 V CA -0.797 61.505 62.300 0.003 0.000 0.868 128 V CB 1.926 33.745 31.823 -0.007 0.000 0.982 128 V HN 0.054 nan 8.190 nan 0.000 0.443 129 V N 4.398 124.326 119.914 0.024 0.000 2.357 129 V HA 0.274 3.951 4.120 -0.738 0.000 0.284 129 V C 0.125 176.251 176.094 0.052 0.000 1.018 129 V CA -0.536 61.788 62.300 0.039 0.000 0.841 129 V CB 1.491 33.336 31.823 0.037 0.000 0.991 129 V HN 1.023 nan 8.190 nan 0.000 0.437 130 C N 5.424 124.770 119.300 0.076 0.000 2.394 130 C HA 0.663 4.680 4.460 -0.738 0.000 0.362 130 C C 0.681 175.728 174.990 0.095 0.000 1.268 130 C CA 0.163 59.244 59.018 0.105 0.000 1.828 130 C CB -0.500 27.345 27.740 0.176 0.000 2.442 130 C HN 0.949 nan 8.230 nan 0.000 0.549 131 T N 6.425 121.022 114.554 0.072 0.000 2.807 131 T HA 0.458 4.366 4.350 -0.738 0.000 0.279 131 T C -0.810 173.906 174.700 0.027 0.000 0.993 131 T CA -0.462 61.673 62.100 0.057 0.000 0.970 131 T CB 1.076 69.970 68.868 0.043 0.000 0.950 131 T HN 0.717 nan 8.240 nan 0.000 0.441 132 K N 1.932 122.350 120.400 0.030 0.000 2.378 132 K HA 0.729 4.607 4.320 -0.738 0.000 0.252 132 K C -1.259 175.304 176.600 -0.063 0.000 0.931 132 K CA -0.879 55.362 56.287 -0.077 0.000 0.794 132 K CB 2.508 34.969 32.500 -0.065 0.000 1.181 132 K HN 0.276 nan 8.250 nan 0.000 0.425 133 V N 3.685 123.466 119.914 -0.221 0.000 2.495 133 V HA 0.536 4.214 4.120 -0.738 0.000 0.298 133 V C -0.987 174.948 176.094 -0.265 0.000 1.031 133 V CA -0.784 61.458 62.300 -0.097 0.000 0.871 133 V CB 0.795 32.594 31.823 -0.039 0.000 0.988 133 V HN 0.565 nan 8.190 nan 0.000 0.432 134 F N 3.016 123.004 119.950 0.063 0.000 2.593 134 F HA 0.815 4.893 4.527 -0.749 0.000 0.320 134 F C 0.070 176.055 175.800 0.309 0.000 1.060 134 F CA -0.980 57.122 58.000 0.171 0.000 0.940 134 F CB 2.176 41.302 39.000 0.209 0.000 1.268 134 F HN 0.418 nan 8.300 nan 0.000 0.475 135 V N -0.547 119.688 119.914 0.534 0.000 2.864 135 V HA 0.647 4.324 4.120 -0.738 0.000 0.314 135 V C -0.383 175.885 176.094 0.290 0.000 1.073 135 V CA -1.232 61.324 62.300 0.427 0.000 0.956 135 V CB 1.886 33.825 31.823 0.193 0.000 1.023 135 V HN 0.750 nan 8.190 nan 0.000 0.435 136 R N 2.371 122.808 120.500 -0.106 0.000 2.370 136 R HA 0.272 4.170 4.340 -0.738 0.000 0.309 136 R C 0.256 176.414 176.300 -0.238 0.000 1.059 136 R CA -0.033 55.721 56.100 -0.575 0.000 0.981 136 R CB 0.790 30.666 30.300 -0.707 0.000 0.972 136 R HN 0.953 nan 8.270 nan 0.000 0.437 137 E N 0.000 120.079 120.200 -0.202 0.000 2.725 137 E HA 0.000 3.907 4.350 -0.738 0.000 0.291 137 E CA 0.000 56.338 56.400 -0.103 0.000 0.976 137 E CB 0.000 29.667 29.700 -0.055 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440