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 3p3i_1_B DATA FIRST_RESID 5 DATA SEQUENCE MRVGERFTHD FVVPPHKTVR HLYPESPEFA EAPEVFATGF MVGLMEWACV DATA SEQUENCE RAMAPYLEPG EGSLGTAICV THTAATPPGL TVTVTAELRS VEGRRLSWRV DATA SEQUENCE SAHDGVDEIG SGTHERAVIH LEKFNAKVRQ KTP 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.073 176.300 -0.379 0.000 1.140 5 M CA 0.000 54.796 55.300 -0.839 0.000 0.988 5 M CB 0.000 32.008 32.600 -0.986 0.000 1.302 6 R N 2.238 122.569 120.500 -0.282 0.000 2.589 6 R HA 0.759 5.097 4.340 -0.003 0.000 0.293 6 R C -1.283 174.915 176.300 -0.170 0.000 0.963 6 R CA -0.656 55.344 56.100 -0.166 0.000 0.905 6 R CB 2.060 32.311 30.300 -0.082 0.000 1.144 6 R HN 0.607 nan 8.270 nan 0.000 0.459 7 V N 3.773 123.594 119.914 -0.155 0.000 2.599 7 V HA 0.145 4.263 4.120 -0.003 0.000 0.300 7 V C 1.318 177.355 176.094 -0.094 0.000 1.034 7 V CA 2.022 64.232 62.300 -0.150 0.000 1.115 7 V CB 1.014 32.761 31.823 -0.127 0.000 0.934 7 V HN 1.154 nan 8.190 nan 0.000 0.485 8 G N 3.449 112.199 108.800 -0.083 0.000 2.213 8 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.236 8 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.236 8 G C 0.219 175.121 174.900 0.003 0.000 0.991 8 G CA 0.206 45.288 45.100 -0.031 0.000 0.629 8 G HN 0.942 nan 8.290 nan 0.000 0.517 9 E N 0.586 120.786 120.200 -0.000 0.000 2.390 9 E HA 0.637 4.985 4.350 -0.003 0.000 0.261 9 E C 0.118 176.794 176.600 0.126 0.000 1.076 9 E CA -0.438 55.996 56.400 0.057 0.000 0.905 9 E CB 0.608 30.342 29.700 0.056 0.000 0.984 9 E HN 0.479 nan 8.360 nan 0.000 0.427 10 R N 1.750 122.343 120.500 0.156 0.000 2.744 10 R HA 0.516 4.854 4.340 -0.003 0.000 0.279 10 R C -1.455 174.993 176.300 0.247 0.000 0.977 10 R CA -0.783 55.430 56.100 0.189 0.000 0.906 10 R CB 1.573 31.939 30.300 0.110 0.000 1.197 10 R HN 0.569 nan 8.270 nan 0.000 0.463 11 F N 0.449 120.436 119.950 0.062 0.000 2.565 11 F HA 0.560 5.085 4.527 -0.003 0.000 0.313 11 F C -1.167 174.582 175.800 -0.084 0.000 1.091 11 F CA -0.271 57.717 58.000 -0.019 0.000 0.915 11 F CB 2.479 41.443 39.000 -0.060 0.000 1.208 11 F HN 0.355 nan 8.300 nan 0.000 0.453 12 T N 5.169 119.100 114.554 -1.039 0.000 2.881 12 T HA 0.433 4.781 4.350 -0.003 0.000 0.290 12 T C -1.196 172.874 174.700 -1.049 0.000 1.000 12 T CA -0.603 61.027 62.100 -0.783 0.000 0.978 12 T CB 1.063 69.715 68.868 -0.360 0.000 0.997 12 T HN 0.760 nan 8.240 nan 0.000 0.443 13 H N 0.206 118.861 119.070 -0.692 0.000 2.865 13 H HA 0.759 5.313 4.556 -0.004 0.000 0.372 13 H C -1.541 173.615 175.328 -0.286 0.000 1.173 13 H CA -1.290 54.476 56.048 -0.470 0.000 1.147 13 H CB 2.045 31.575 29.762 -0.388 0.000 1.805 13 H HN 0.334 nan 8.280 nan 0.000 0.553 14 D N 1.165 121.495 120.400 -0.116 0.000 2.342 14 D HA 0.294 4.932 4.640 -0.003 0.000 0.243 14 D C -1.380 174.842 176.300 -0.129 0.000 1.019 14 D CA -0.385 53.535 54.000 -0.133 0.000 0.864 14 D CB 2.949 43.675 40.800 -0.123 0.000 1.315 14 D HN 0.421 nan 8.370 nan 0.000 0.468 15 F N 1.339 121.108 119.950 -0.302 0.000 2.730 15 F HA 0.211 4.737 4.527 -0.002 0.000 0.335 15 F C -1.237 174.389 175.800 -0.291 0.000 1.212 15 F CA -0.713 57.103 58.000 -0.308 0.000 1.016 15 F CB 1.112 39.905 39.000 -0.345 0.000 1.290 15 F HN 0.033 nan 8.300 nan 0.000 0.495 16 V N 6.598 126.081 119.914 -0.718 0.000 2.446 16 V HA 0.082 4.200 4.120 -0.003 0.000 0.276 16 V C 0.227 175.754 176.094 -0.945 0.000 1.030 16 V CA -0.417 61.503 62.300 -0.635 0.000 1.033 16 V CB 0.605 32.163 31.823 -0.443 0.000 0.993 16 V HN 0.530 nan 8.190 nan 0.000 0.477 17 V N 9.709 129.238 119.914 -0.641 0.000 2.450 17 V HA 0.119 4.237 4.120 -0.003 0.000 0.281 17 V C -1.570 174.275 176.094 -0.415 0.000 1.019 17 V CA -0.757 61.217 62.300 -0.544 0.000 1.062 17 V CB 0.512 32.078 31.823 -0.428 0.000 0.979 17 V HN 0.788 nan 8.190 nan 0.000 0.477 18 P HA 0.374 nan 4.420 nan 0.000 0.280 18 P C -2.330 174.813 177.300 -0.261 0.000 1.272 18 P CA -2.212 60.686 63.100 -0.336 0.000 0.819 18 P CB 0.602 32.017 31.700 -0.476 0.000 1.122 19 P HA -0.162 nan 4.420 nan 0.000 0.218 19 P C 1.094 178.282 177.300 -0.187 0.000 1.148 19 P CA 1.618 64.685 63.100 -0.056 0.000 0.822 19 P CB -0.557 31.158 31.700 0.026 0.000 0.784 20 H N -2.024 116.802 119.070 -0.407 0.000 2.566 20 H HA 0.241 4.794 4.556 -0.004 0.000 0.280 20 H C 0.426 175.433 175.328 -0.536 0.000 1.042 20 H CA 0.346 55.863 56.048 -0.886 0.000 1.168 20 H CB -0.176 29.224 29.762 -0.602 0.000 1.340 20 H HN -0.002 nan 8.280 nan 0.000 0.597 21 K N 1.822 121.926 120.400 -0.494 0.000 2.514 21 K HA 0.103 4.421 4.320 -0.003 0.000 0.207 21 K C 0.593 177.296 176.600 0.172 0.000 1.035 21 K CA 0.075 56.090 56.287 -0.454 0.000 1.113 21 K CB 0.748 33.065 32.500 -0.306 0.000 0.846 21 K HN 0.497 nan 8.250 nan 0.000 0.491 22 T N -3.068 111.650 114.554 0.273 0.000 2.816 22 T HA 0.190 4.538 4.350 -0.003 0.000 0.282 22 T C 1.765 176.673 174.700 0.347 0.000 0.993 22 T CA -0.677 61.621 62.100 0.330 0.000 0.994 22 T CB 1.246 70.284 68.868 0.284 0.000 1.025 22 T HN -0.188 nan 8.240 nan 0.000 0.529 23 V N 2.138 122.140 119.914 0.147 0.000 2.250 23 V HA -0.284 3.834 4.120 -0.003 0.000 0.250 23 V C 2.986 179.056 176.094 -0.040 0.000 1.060 23 V CA 2.644 64.907 62.300 -0.061 0.000 1.030 23 V CB -1.168 30.503 31.823 -0.252 0.000 0.643 23 V HN 0.998 nan 8.190 nan 0.000 0.445 24 R N -0.454 120.064 120.500 0.029 0.000 2.285 24 R HA -0.140 4.198 4.340 -0.003 0.000 0.213 24 R C 1.830 178.162 176.300 0.054 0.000 1.068 24 R CA 1.852 57.986 56.100 0.058 0.000 1.004 24 R CB -0.658 29.646 30.300 0.007 0.000 0.873 24 R HN 0.591 nan 8.270 nan 0.000 0.467 25 H N -0.188 119.008 119.070 0.211 0.000 2.544 25 H HA 0.059 4.613 4.556 -0.003 0.000 0.269 25 H C 1.558 177.057 175.328 0.285 0.000 0.970 25 H CA 0.487 56.690 56.048 0.258 0.000 1.219 25 H CB 0.392 30.325 29.762 0.285 0.000 1.421 25 H HN 0.046 nan 8.280 nan 0.000 0.555 26 L N -0.326 121.075 121.223 0.296 0.000 2.056 26 L HA -0.078 4.260 4.340 -0.003 0.000 0.207 26 L C -0.358 176.385 176.870 -0.211 0.000 1.078 26 L CA 1.707 56.474 54.840 -0.122 0.000 0.749 26 L CB -0.093 41.771 42.059 -0.326 0.000 0.901 26 L HN 0.171 nan 8.230 nan 0.000 0.433 27 Y N -1.021 119.376 120.300 0.162 0.000 2.609 27 Y HA 0.328 4.874 4.550 -0.007 0.000 0.350 27 Y C -1.791 174.206 175.900 0.161 0.000 1.050 27 Y CA -1.811 56.392 58.100 0.171 0.000 1.290 27 Y CB 0.846 39.438 38.460 0.219 0.000 1.094 27 Y HN 0.018 nan 8.280 nan 0.000 0.583 28 P HA -0.121 nan 4.420 nan 0.000 0.225 28 P C 0.643 178.019 177.300 0.126 0.000 1.148 28 P CA 1.272 64.448 63.100 0.127 0.000 0.779 28 P CB 0.427 32.179 31.700 0.087 0.000 0.780 29 E N -1.103 119.196 120.200 0.166 0.000 2.478 29 E HA -0.011 4.338 4.350 -0.003 0.000 0.198 29 E C 0.623 177.257 176.600 0.057 0.000 1.046 29 E CA 0.405 56.873 56.400 0.114 0.000 0.870 29 E CB -0.389 29.398 29.700 0.146 0.000 0.818 29 E HN 0.039 nan 8.360 nan 0.000 0.527 30 S N 0.743 116.486 115.700 0.070 0.000 2.420 30 S HA 0.224 4.692 4.470 -0.003 0.000 0.313 30 S C -1.950 172.635 174.600 -0.025 0.000 1.079 30 S CA -1.920 56.239 58.200 -0.067 0.000 1.104 30 S CB 0.755 63.790 63.200 -0.275 0.000 0.969 30 S HN -0.174 nan 8.310 nan 0.000 0.471 31 P HA -0.003 nan 4.420 nan 0.000 0.219 31 P C 0.626 177.912 177.300 -0.024 0.000 1.150 31 P CA 0.862 63.950 63.100 -0.021 0.000 0.814 31 P CB 0.136 31.817 31.700 -0.033 0.000 0.787 32 E N -1.757 118.376 120.200 -0.111 0.000 2.409 32 E HA -0.069 4.279 4.350 -0.003 0.000 0.198 32 E C 0.908 177.527 176.600 0.031 0.000 1.024 32 E CA 0.722 57.056 56.400 -0.109 0.000 0.861 32 E CB -0.615 28.948 29.700 -0.228 0.000 0.788 32 E HN 0.254 nan 8.360 nan 0.000 0.521 33 F N -0.685 119.265 119.950 0.000 0.000 2.695 33 F HA 0.401 4.928 4.527 -0.001 0.000 0.303 33 F C 1.906 177.715 175.800 0.015 0.000 1.091 33 F CA -0.508 57.501 58.000 0.014 0.000 1.300 33 F CB -0.501 38.520 39.000 0.035 0.000 1.071 33 F HN -0.001 nan 8.300 nan 0.000 0.578 34 A N -0.163 122.765 122.820 0.179 0.000 1.978 34 A HA -0.145 4.173 4.320 -0.003 0.000 0.220 34 A C 1.787 179.418 177.584 0.080 0.000 1.170 34 A CA 1.635 53.733 52.037 0.101 0.000 0.636 34 A CB -0.296 18.741 19.000 0.061 0.000 0.810 34 A HN 0.164 nan 8.150 nan 0.000 0.448 35 E N -0.313 119.938 120.200 0.086 0.000 2.499 35 E HA 0.388 4.737 4.350 -0.003 0.000 0.199 35 E C 0.397 177.034 176.600 0.062 0.000 1.016 35 E CA 0.342 56.780 56.400 0.062 0.000 0.933 35 E CB -0.207 29.523 29.700 0.050 0.000 1.050 35 E HN 0.536 nan 8.360 nan 0.000 0.462 36 A N 2.664 125.528 122.820 0.074 0.000 2.466 36 A HA 0.286 4.604 4.320 -0.003 0.000 0.238 36 A C -2.078 175.518 177.584 0.020 0.000 1.074 36 A CA -0.869 51.190 52.037 0.035 0.000 0.774 36 A CB -0.362 18.619 19.000 -0.030 0.000 1.015 36 A HN -0.094 nan 8.150 nan 0.000 0.498 37 P HA 0.020 nan 4.420 nan 0.000 0.264 37 P C -0.282 177.036 177.300 0.031 0.000 1.179 37 P CA 0.245 63.354 63.100 0.015 0.000 0.763 37 P CB 0.370 32.070 31.700 0.001 0.000 0.806 38 E N 2.121 122.349 120.200 0.047 0.000 2.148 38 E HA 0.141 4.489 4.350 -0.003 0.000 0.308 38 E C 0.008 176.657 176.600 0.082 0.000 1.278 38 E CA 0.049 56.493 56.400 0.073 0.000 1.368 38 E CB -0.343 29.399 29.700 0.070 0.000 1.229 38 E HN 0.221 nan 8.360 nan 0.000 0.494 39 V N -1.570 118.401 119.914 0.095 0.000 3.040 39 V HA 0.474 4.593 4.120 -0.003 0.000 0.312 39 V C -0.063 176.168 176.094 0.228 0.000 1.115 39 V CA -1.371 61.007 62.300 0.131 0.000 0.998 39 V CB 1.640 33.510 31.823 0.079 0.000 1.042 39 V HN 0.126 nan 8.190 nan 0.000 0.433 40 F N 3.219 123.231 119.950 0.104 0.000 2.590 40 F HA 0.548 5.074 4.527 -0.002 0.000 0.389 40 F C 0.885 176.832 175.800 0.245 0.000 1.049 40 F CA 0.087 58.188 58.000 0.169 0.000 1.199 40 F CB -0.184 38.917 39.000 0.170 0.000 1.058 40 F HN 1.016 nan 8.300 nan 0.000 0.556 41 A N 5.163 128.024 122.820 0.069 0.000 2.445 41 A HA 0.252 4.570 4.320 -0.003 0.000 0.242 41 A C 1.349 178.805 177.584 -0.213 0.000 1.075 41 A CA 0.248 52.259 52.037 -0.043 0.000 0.777 41 A CB 0.032 19.011 19.000 -0.035 0.000 1.013 41 A HN 0.910 nan 8.150 nan 0.000 0.493 42 T N 2.470 117.004 114.554 -0.034 0.000 2.699 42 T HA -0.154 4.194 4.350 -0.003 0.000 0.268 42 T C 2.070 176.627 174.700 -0.237 0.000 1.036 42 T CA 2.152 64.204 62.100 -0.080 0.000 1.147 42 T CB -0.502 68.429 68.868 0.105 0.000 0.862 42 T HN 0.942 nan 8.240 nan 0.000 0.446 43 G N 0.445 109.101 108.800 -0.239 0.000 2.442 43 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.219 43 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.219 43 G C 1.210 175.905 174.900 -0.341 0.000 1.141 43 G CA 0.456 45.382 45.100 -0.290 0.000 0.763 43 G HN 0.429 nan 8.290 nan 0.000 0.554 44 F N -0.027 119.732 119.950 -0.319 0.000 2.234 44 F HA 0.222 4.748 4.527 -0.001 0.000 0.296 44 F C 2.662 178.171 175.800 -0.484 0.000 1.089 44 F CA 0.902 58.687 58.000 -0.358 0.000 1.343 44 F CB -0.394 38.409 39.000 -0.329 0.000 1.040 44 F HN 0.094 nan 8.300 nan 0.000 0.498 45 M N -0.421 118.790 119.600 -0.648 0.000 2.117 45 M HA -0.178 4.300 4.480 -0.003 0.000 0.262 45 M C 2.006 178.196 176.300 -0.183 0.000 1.065 45 M CA 1.589 56.630 55.300 -0.431 0.000 1.114 45 M CB -0.279 31.970 32.600 -0.586 0.000 1.361 45 M HN -0.016 nan 8.290 nan 0.000 0.408 46 V N 0.659 120.444 119.914 -0.214 0.000 2.332 46 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 46 V C 2.622 178.633 176.094 -0.138 0.000 1.055 46 V CA 2.177 64.373 62.300 -0.174 0.000 1.038 46 V CB -1.707 30.018 31.823 -0.163 0.000 0.651 46 V HN 0.754 nan 8.190 nan 0.000 0.450 47 G N -0.432 108.317 108.800 -0.085 0.000 2.442 47 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.219 47 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.219 47 G C 1.565 176.508 174.900 0.072 0.000 1.141 47 G CA 1.101 46.187 45.100 -0.022 0.000 0.763 47 G HN 0.454 nan 8.290 nan 0.000 0.554 48 L N 0.141 121.427 121.223 0.106 0.000 2.141 48 L HA 0.183 4.521 4.340 -0.003 0.000 0.209 48 L C 2.781 179.790 176.870 0.232 0.000 1.094 48 L CA 1.401 56.362 54.840 0.201 0.000 0.763 48 L CB -0.274 41.852 42.059 0.112 0.000 0.908 48 L HN 0.241 nan 8.230 nan 0.000 0.437 49 M N -1.145 118.492 119.600 0.062 0.000 2.123 49 M HA -0.167 4.311 4.480 -0.003 0.000 0.263 49 M C 2.080 178.315 176.300 -0.108 0.000 1.069 49 M CA 1.664 56.944 55.300 -0.033 0.000 1.133 49 M CB -0.414 32.119 32.600 -0.111 0.000 1.356 49 M HN 0.205 nan 8.290 nan 0.000 0.415 50 E N -0.422 119.673 120.200 -0.175 0.000 2.097 50 E HA -0.263 4.085 4.350 -0.003 0.000 0.196 50 E C 1.769 178.392 176.600 0.038 0.000 1.000 50 E CA 1.360 57.669 56.400 -0.151 0.000 0.804 50 E CB -0.303 29.324 29.700 -0.122 0.000 0.740 50 E HN 0.575 nan 8.360 nan 0.000 0.454 51 W N 1.553 122.814 121.300 -0.064 0.000 2.338 51 W HA -0.137 4.523 4.660 -0.001 0.000 0.304 51 W C 2.356 178.877 176.519 0.004 0.000 1.212 51 W CA 1.647 59.009 57.345 0.029 0.000 1.264 51 W CB -0.769 28.767 29.460 0.127 0.000 1.142 51 W HN 0.031 nan 8.180 nan 0.000 0.512 52 A N -0.274 122.560 122.820 0.022 0.000 1.883 52 A HA -0.252 4.067 4.320 -0.003 0.000 0.217 52 A C 2.208 179.609 177.584 -0.306 0.000 1.186 52 A CA 2.233 54.066 52.037 -0.340 0.000 0.624 52 A CB -1.437 17.291 19.000 -0.455 0.000 0.822 52 A HN 0.324 nan 8.150 nan 0.000 0.444 53 C N -1.318 117.714 119.300 -0.447 0.000 2.432 53 C HA -0.054 4.404 4.460 -0.003 0.000 0.277 53 C C 2.704 177.384 174.990 -0.517 0.000 1.249 53 C CA 0.881 59.334 59.018 -0.942 0.000 1.725 53 C CB -1.386 25.633 27.740 -1.202 0.000 2.028 53 C HN 0.454 nan 8.230 nan 0.000 0.477 54 V N 1.193 120.981 119.914 -0.211 0.000 2.252 54 V HA -0.288 3.830 4.120 -0.003 0.000 0.249 54 V C 2.621 178.670 176.094 -0.076 0.000 1.056 54 V CA 2.143 64.407 62.300 -0.060 0.000 1.022 54 V CB -0.693 31.161 31.823 0.051 0.000 0.641 54 V HN 0.520 nan 8.190 nan 0.000 0.445 55 R N 0.048 120.473 120.500 -0.126 0.000 2.081 55 R HA -0.121 4.217 4.340 -0.003 0.000 0.235 55 R C 2.395 178.451 176.300 -0.406 0.000 1.131 55 R CA 1.499 57.440 56.100 -0.266 0.000 0.960 55 R CB -0.623 29.412 30.300 -0.442 0.000 0.856 55 R HN 0.548 nan 8.270 nan 0.000 0.436 56 A N 0.717 123.237 122.820 -0.500 0.000 2.015 56 A HA -0.110 4.208 4.320 -0.003 0.000 0.219 56 A C 2.048 179.687 177.584 0.091 0.000 1.163 56 A CA 1.219 53.088 52.037 -0.281 0.000 0.646 56 A CB -0.286 18.631 19.000 -0.138 0.000 0.806 56 A HN 0.199 nan 8.150 nan 0.000 0.448 57 M N -0.926 118.737 119.600 0.105 0.000 2.388 57 M HA 0.084 4.562 4.480 -0.003 0.000 0.265 57 M C 2.405 178.826 176.300 0.202 0.000 1.088 57 M CA 0.769 56.221 55.300 0.253 0.000 1.134 57 M CB -0.231 32.503 32.600 0.224 0.000 1.384 57 M HN 0.408 nan 8.290 nan 0.000 0.447 58 A N 1.604 124.464 122.820 0.067 0.000 1.903 58 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 58 A C -0.350 177.237 177.584 0.005 0.000 1.191 58 A CA 1.783 53.835 52.037 0.026 0.000 0.638 58 A CB -2.076 16.914 19.000 -0.017 0.000 0.823 58 A HN 0.321 nan 8.150 nan 0.000 0.451 59 P HA -0.078 nan 4.420 nan 0.000 0.228 59 P C 0.282 177.422 177.300 -0.267 0.000 1.151 59 P CA 0.919 63.897 63.100 -0.203 0.000 0.770 59 P CB -0.139 31.353 31.700 -0.346 0.000 0.786 60 Y N -1.639 118.662 120.300 0.002 0.000 2.458 60 Y HA 0.204 4.752 4.550 -0.004 0.000 0.256 60 Y C 1.162 177.064 175.900 0.003 0.000 1.159 60 Y CA -0.314 57.790 58.100 0.007 0.000 1.261 60 Y CB -0.092 38.379 38.460 0.019 0.000 1.119 60 Y HN -0.161 nan 8.280 nan 0.000 0.524 61 L N 1.279 122.571 121.223 0.115 0.000 2.350 61 L HA 0.185 4.523 4.340 -0.003 0.000 0.275 61 L C 0.374 177.257 176.870 0.021 0.000 1.099 61 L CA -0.661 54.217 54.840 0.063 0.000 0.808 61 L CB 0.725 42.810 42.059 0.044 0.000 1.149 61 L HN 0.099 nan 8.230 nan 0.000 0.442 62 E N 2.627 122.832 120.200 0.009 0.000 2.408 62 E HA 0.177 4.525 4.350 -0.003 0.000 0.259 62 E C -2.189 174.389 176.600 -0.037 0.000 1.110 62 E CA -1.681 54.709 56.400 -0.016 0.000 0.929 62 E CB -0.007 29.679 29.700 -0.023 0.000 0.971 62 E HN 0.300 nan 8.360 nan 0.000 0.438 63 P HA 0.032 nan 4.420 nan 0.000 0.266 63 P C 0.665 177.909 177.300 -0.094 0.000 1.195 63 P CA 0.860 63.929 63.100 -0.052 0.000 0.768 63 P CB 0.385 32.060 31.700 -0.041 0.000 0.838 64 G N 0.873 109.618 108.800 -0.092 0.000 2.179 64 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.260 64 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.260 64 G C 0.062 174.857 174.900 -0.176 0.000 0.977 64 G CA -0.145 44.863 45.100 -0.153 0.000 0.641 64 G HN 0.565 nan 8.290 nan 0.000 0.533 65 E N -0.307 119.829 120.200 -0.106 0.000 2.227 65 E HA 0.642 4.990 4.350 -0.003 0.000 0.268 65 E C 0.636 177.223 176.600 -0.022 0.000 0.990 65 E CA -0.085 56.279 56.400 -0.059 0.000 0.856 65 E CB 1.713 31.390 29.700 -0.039 0.000 1.159 65 E HN 0.508 nan 8.360 nan 0.000 0.401 66 G N 0.018 108.809 108.800 -0.015 0.000 2.731 66 G HA2 0.538 4.496 3.960 -0.003 0.000 0.309 66 G HA3 0.538 4.496 3.960 -0.003 0.000 0.309 66 G C -1.275 173.603 174.900 -0.036 0.000 1.273 66 G CA -0.339 44.748 45.100 -0.021 0.000 0.798 66 G HN 0.529 nan 8.290 nan 0.000 0.509 67 S N -1.514 114.153 115.700 -0.055 0.000 2.607 67 S HA 0.809 5.278 4.470 -0.003 0.000 0.273 67 S C -1.848 172.691 174.600 -0.102 0.000 1.148 67 S CA -0.714 57.447 58.200 -0.065 0.000 0.833 67 S CB 1.931 65.130 63.200 -0.001 0.000 1.130 67 S HN 0.701 nan 8.310 nan 0.000 0.470 68 L N 1.095 122.250 121.223 -0.113 0.000 2.370 68 L HA 0.785 5.123 4.340 -0.003 0.000 0.266 68 L C 0.672 177.530 176.870 -0.020 0.000 1.002 68 L CA -0.331 54.451 54.840 -0.097 0.000 0.818 68 L CB 1.543 43.489 42.059 -0.188 0.000 1.325 68 L HN 1.096 nan 8.230 nan 0.000 0.418 69 G N -0.688 108.143 108.800 0.051 0.000 2.355 69 G HA2 0.449 4.407 3.960 -0.003 0.000 0.276 69 G HA3 0.449 4.407 3.960 -0.003 0.000 0.276 69 G C 0.529 175.472 174.900 0.071 0.000 1.198 69 G CA 0.337 45.519 45.100 0.136 0.000 0.876 69 G HN 0.763 nan 8.290 nan 0.000 0.478 70 T N -1.417 113.145 114.554 0.013 0.000 3.010 70 T HA 0.603 4.951 4.350 -0.003 0.000 0.257 70 T C 0.603 175.324 174.700 0.036 0.000 1.020 70 T CA 0.583 62.694 62.100 0.018 0.000 0.938 70 T CB 0.508 69.372 68.868 -0.006 0.000 1.049 70 T HN 1.376 nan 8.240 nan 0.000 0.522 71 A N 0.538 123.391 122.820 0.056 0.000 2.577 71 A HA 0.742 5.060 4.320 -0.003 0.000 0.297 71 A C -2.100 175.604 177.584 0.201 0.000 1.060 71 A CA -0.791 51.299 52.037 0.089 0.000 0.697 71 A CB 1.396 20.424 19.000 0.047 0.000 1.281 71 A HN 0.398 nan 8.150 nan 0.000 0.402 72 I N 1.050 121.718 120.570 0.163 0.000 2.571 72 I HA 0.652 4.820 4.170 -0.003 0.000 0.289 72 I C -1.330 174.842 176.117 0.093 0.000 1.115 72 I CA -0.355 61.046 61.300 0.169 0.000 1.045 72 I CB 1.731 39.795 38.000 0.106 0.000 1.238 72 I HN 0.907 nan 8.210 nan 0.000 0.424 73 C N 8.839 128.193 119.300 0.090 0.000 2.654 73 C HA 0.861 5.319 4.460 -0.003 0.000 0.315 73 C C -0.912 174.112 174.990 0.056 0.000 1.054 73 C CA -0.188 58.868 59.018 0.063 0.000 1.419 73 C CB -0.456 27.321 27.740 0.062 0.000 1.889 73 C HN 0.702 nan 8.230 nan 0.000 0.447 74 V N 3.260 123.199 119.914 0.041 0.000 3.078 74 V HA 0.904 5.022 4.120 -0.003 0.000 0.311 74 V C -0.059 176.062 176.094 0.045 0.000 1.138 74 V CA -0.371 61.950 62.300 0.035 0.000 1.007 74 V CB 1.632 33.457 31.823 0.004 0.000 1.045 74 V HN 0.731 nan 8.190 nan 0.000 0.432 75 T N -1.127 113.461 114.554 0.056 0.000 2.943 75 T HA 0.615 4.963 4.350 -0.003 0.000 0.284 75 T C -0.511 174.267 174.700 0.130 0.000 1.015 75 T CA -0.292 61.857 62.100 0.082 0.000 1.042 75 T CB 1.243 70.155 68.868 0.074 0.000 1.055 75 T HN 1.128 nan 8.240 nan 0.000 0.500 76 H N 0.938 120.021 119.070 0.022 0.000 2.761 76 H HA 0.335 4.889 4.556 -0.004 0.000 0.263 76 H C 0.518 175.864 175.328 0.030 0.000 1.292 76 H CA -0.631 55.431 56.048 0.025 0.000 1.540 76 H CB 0.676 30.440 29.762 0.003 0.000 1.569 76 H HN 0.910 nan 8.280 nan 0.000 0.510 77 T N 0.562 115.218 114.554 0.170 0.000 3.069 77 T HA 0.489 4.837 4.350 -0.003 0.000 0.252 77 T C 0.549 175.276 174.700 0.046 0.000 1.053 77 T CA 0.115 62.260 62.100 0.074 0.000 0.964 77 T CB 0.667 69.580 68.868 0.074 0.000 1.005 77 T HN 0.395 nan 8.240 nan 0.000 0.532 78 A N 0.557 123.416 122.820 0.066 0.000 2.520 78 A HA 0.876 5.194 4.320 -0.003 0.000 0.298 78 A C -0.566 177.033 177.584 0.025 0.000 1.051 78 A CA -0.760 51.301 52.037 0.041 0.000 0.690 78 A CB 1.281 20.324 19.000 0.073 0.000 1.281 78 A HN 0.616 nan 8.150 nan 0.000 0.402 79 A N 0.802 123.620 122.820 -0.004 0.000 2.303 79 A HA 0.782 5.101 4.320 -0.003 0.000 0.317 79 A C 0.023 177.656 177.584 0.082 0.000 1.149 79 A CA -0.289 51.750 52.037 0.003 0.000 0.822 79 A CB 0.454 19.435 19.000 -0.031 0.000 1.131 79 A HN 0.885 nan 8.150 nan 0.000 0.493 80 T N 4.745 119.387 114.554 0.147 0.000 2.815 80 T HA 0.560 4.908 4.350 -0.003 0.000 0.289 80 T C -2.733 172.030 174.700 0.105 0.000 1.000 80 T CA -0.884 61.294 62.100 0.130 0.000 0.958 80 T CB 1.415 70.381 68.868 0.163 0.000 0.944 80 T HN 0.572 nan 8.240 nan 0.000 0.442 81 P HA 0.362 nan 4.420 nan 0.000 0.276 81 P C -2.815 174.482 177.300 -0.004 0.000 1.252 81 P CA -1.998 61.123 63.100 0.035 0.000 0.802 81 P CB -0.380 31.331 31.700 0.019 0.000 1.035 82 P HA 0.045 nan 4.420 nan 0.000 0.266 82 P C 1.082 178.330 177.300 -0.087 0.000 1.193 82 P CA 1.487 64.546 63.100 -0.069 0.000 0.770 82 P CB -0.220 31.453 31.700 -0.045 0.000 0.836 83 G N 0.437 109.154 108.800 -0.139 0.000 2.254 83 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.225 83 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.225 83 G C -0.205 174.618 174.900 -0.129 0.000 1.003 83 G CA -0.437 44.587 45.100 -0.126 0.000 0.622 83 G HN 0.462 nan 8.290 nan 0.000 0.507 84 L N 1.974 123.123 121.223 -0.123 0.000 2.436 84 L HA 0.585 4.923 4.340 -0.003 0.000 0.265 84 L C 0.892 177.661 176.870 -0.168 0.000 1.168 84 L CA 0.430 55.204 54.840 -0.110 0.000 0.815 84 L CB 1.175 43.195 42.059 -0.067 0.000 1.109 84 L HN 0.113 nan 8.230 nan 0.000 0.462 85 T N 2.124 116.594 114.554 -0.139 0.000 2.728 85 T HA 0.370 4.718 4.350 -0.003 0.000 0.296 85 T C -0.234 174.361 174.700 -0.175 0.000 0.940 85 T CA -0.404 61.593 62.100 -0.172 0.000 1.013 85 T CB 0.535 69.325 68.868 -0.131 0.000 0.912 85 T HN 0.225 nan 8.240 nan 0.000 0.484 86 V N 5.012 124.807 119.914 -0.198 0.000 2.408 86 V HA 0.250 4.369 4.120 -0.003 0.000 0.267 86 V C 0.733 176.702 176.094 -0.209 0.000 1.047 86 V CA -0.420 61.766 62.300 -0.190 0.000 0.937 86 V CB 1.005 32.737 31.823 -0.153 0.000 0.999 86 V HN 0.881 nan 8.190 nan 0.000 0.472 87 T N 5.322 119.640 114.554 -0.393 0.000 2.767 87 T HA 0.525 4.873 4.350 -0.003 0.000 0.284 87 T C -0.225 174.349 174.700 -0.210 0.000 0.973 87 T CA -0.251 61.643 62.100 -0.344 0.000 0.996 87 T CB 1.323 69.873 68.868 -0.530 0.000 0.927 87 T HN 0.360 nan 8.240 nan 0.000 0.456 88 V N 4.008 123.885 119.914 -0.062 0.000 2.495 88 V HA 0.522 4.640 4.120 -0.003 0.000 0.298 88 V C 0.202 176.252 176.094 -0.074 0.000 1.031 88 V CA -0.729 61.563 62.300 -0.014 0.000 0.871 88 V CB 2.052 33.921 31.823 0.077 0.000 0.988 88 V HN 0.929 nan 8.190 nan 0.000 0.432 89 T N 3.874 118.403 114.554 -0.041 0.000 2.829 89 T HA 0.750 5.098 4.350 -0.003 0.000 0.280 89 T C -0.211 174.501 174.700 0.019 0.000 0.999 89 T CA -0.372 61.703 62.100 -0.042 0.000 0.983 89 T CB 1.677 70.547 68.868 0.003 0.000 0.968 89 T HN 0.916 nan 8.240 nan 0.000 0.446 90 A N 2.772 125.624 122.820 0.053 0.000 2.319 90 A HA 0.691 5.009 4.320 -0.003 0.000 0.310 90 A C -0.415 177.376 177.584 0.346 0.000 1.152 90 A CA -0.737 51.403 52.037 0.172 0.000 0.783 90 A CB 0.886 19.891 19.000 0.010 0.000 1.184 90 A HN 0.829 nan 8.150 nan 0.000 0.474 91 E N 2.841 123.261 120.200 0.366 0.000 2.176 91 E HA 0.446 4.794 4.350 -0.003 0.000 0.267 91 E C -1.248 175.469 176.600 0.195 0.000 0.893 91 E CA -0.805 55.758 56.400 0.272 0.000 0.761 91 E CB 1.176 30.957 29.700 0.135 0.000 1.133 91 E HN 0.614 nan 8.360 nan 0.000 0.409 92 L N 5.412 126.612 121.223 -0.039 0.000 2.477 92 L HA 0.114 4.452 4.340 -0.003 0.000 0.272 92 L C 0.659 177.361 176.870 -0.279 0.000 1.157 92 L CA 0.834 55.370 54.840 -0.507 0.000 0.889 92 L CB 0.270 41.954 42.059 -0.624 0.000 1.158 92 L HN 0.674 nan 8.230 nan 0.000 0.473 93 R N 2.254 122.585 120.500 -0.282 0.000 2.195 93 R HA 0.292 4.630 4.340 -0.003 0.000 0.197 93 R C -0.072 176.124 176.300 -0.173 0.000 0.990 93 R CA 0.657 56.662 56.100 -0.158 0.000 1.048 93 R CB 0.079 30.328 30.300 -0.086 0.000 0.997 93 R HN 0.749 nan 8.270 nan 0.000 0.502 94 S N -0.789 114.766 115.700 -0.242 0.000 2.578 94 S HA 0.513 4.982 4.470 -0.003 0.000 0.272 94 S C -1.072 173.387 174.600 -0.236 0.000 1.145 94 S CA -1.004 57.078 58.200 -0.197 0.000 0.835 94 S CB 2.166 65.289 63.200 -0.129 0.000 1.104 94 S HN -0.130 nan 8.310 nan 0.000 0.458 95 V N 0.989 120.794 119.914 -0.181 0.000 2.760 95 V HA 0.800 4.918 4.120 -0.003 0.000 0.309 95 V C -0.707 175.322 176.094 -0.107 0.000 1.077 95 V CA -0.311 61.892 62.300 -0.163 0.000 0.910 95 V CB 1.669 33.389 31.823 -0.172 0.000 1.008 95 V HN 1.013 nan 8.190 nan 0.000 0.424 96 E N 1.895 122.044 120.200 -0.085 0.000 2.347 96 E HA 0.523 4.871 4.350 -0.003 0.000 0.285 96 E C 0.384 176.957 176.600 -0.045 0.000 0.925 96 E CA 0.353 56.717 56.400 -0.059 0.000 0.779 96 E CB 2.181 31.851 29.700 -0.051 0.000 1.233 96 E HN 1.052 nan 8.360 nan 0.000 0.414 97 G N 4.017 112.797 108.800 -0.033 0.000 2.622 97 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.307 97 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.307 97 G C 0.269 175.156 174.900 -0.022 0.000 1.226 97 G CA 0.459 45.547 45.100 -0.021 0.000 0.997 97 G HN 0.588 nan 8.290 nan 0.000 0.551 98 R N 1.202 121.693 120.500 -0.015 0.000 2.609 98 R HA 0.254 4.592 4.340 -0.003 0.000 0.326 98 R C 0.453 176.742 176.300 -0.018 0.000 1.090 98 R CA -0.106 55.987 56.100 -0.011 0.000 1.072 98 R CB 0.558 30.859 30.300 0.002 0.000 1.330 98 R HN 0.383 nan 8.270 nan 0.000 0.572 99 R N 1.101 121.581 120.500 -0.033 0.000 2.534 99 R HA 0.461 4.799 4.340 -0.003 0.000 0.301 99 R C -1.004 175.249 176.300 -0.078 0.000 0.961 99 R CA -1.025 55.049 56.100 -0.042 0.000 0.871 99 R CB 1.869 32.145 30.300 -0.040 0.000 1.170 99 R HN -0.119 nan 8.270 nan 0.000 0.446 100 L N 0.899 122.075 121.223 -0.078 0.000 2.362 100 L HA 0.418 4.756 4.340 -0.003 0.000 0.275 100 L C 0.114 176.857 176.870 -0.213 0.000 0.998 100 L CA -0.293 54.426 54.840 -0.201 0.000 0.820 100 L CB 1.935 43.864 42.059 -0.216 0.000 1.270 100 L HN 0.466 nan 8.230 nan 0.000 0.415 101 S N 1.548 117.055 115.700 -0.322 0.000 2.472 101 S HA 0.759 5.227 4.470 -0.003 0.000 0.303 101 S C -1.612 172.784 174.600 -0.339 0.000 1.099 101 S CA -0.413 57.674 58.200 -0.188 0.000 1.077 101 S CB 0.515 63.655 63.200 -0.099 0.000 1.031 101 S HN 0.395 nan 8.310 nan 0.000 0.487 102 W N 2.775 124.070 121.300 -0.007 0.000 2.666 102 W HA 0.619 5.277 4.660 -0.004 0.000 0.334 102 W C -0.029 176.520 176.519 0.051 0.000 1.051 102 W CA -0.982 56.383 57.345 0.033 0.000 1.224 102 W CB 0.821 30.327 29.460 0.076 0.000 1.405 102 W HN 0.547 nan 8.180 nan 0.000 0.513 103 R N 2.241 122.896 120.500 0.258 0.000 2.254 103 R HA 0.629 4.967 4.340 -0.003 0.000 0.318 103 R C -1.167 175.253 176.300 0.200 0.000 1.031 103 R CA -0.456 55.752 56.100 0.180 0.000 0.905 103 R CB 0.465 30.831 30.300 0.111 0.000 1.050 103 R HN 0.439 nan 8.270 nan 0.000 0.456 104 V N 1.621 121.628 119.914 0.156 0.000 2.680 104 V HA 0.907 5.025 4.120 -0.003 0.000 0.309 104 V C -0.765 175.375 176.094 0.077 0.000 1.052 104 V CA -0.449 61.918 62.300 0.111 0.000 0.908 104 V CB 1.854 33.729 31.823 0.086 0.000 1.001 104 V HN 0.936 nan 8.190 nan 0.000 0.431 105 S N 1.865 117.602 115.700 0.062 0.000 2.579 105 S HA 0.993 5.461 4.470 -0.003 0.000 0.272 105 S C -0.573 174.061 174.600 0.055 0.000 1.141 105 S CA -0.280 57.958 58.200 0.063 0.000 0.843 105 S CB 1.778 65.022 63.200 0.074 0.000 1.122 105 S HN 2.385 nan 8.310 nan 0.000 0.468 106 A N 1.240 124.101 122.820 0.069 0.000 2.486 106 A HA 0.887 5.206 4.320 -0.003 0.000 0.300 106 A C -1.027 176.625 177.584 0.112 0.000 1.048 106 A CA -0.752 51.316 52.037 0.052 0.000 0.696 106 A CB 1.008 20.038 19.000 0.050 0.000 1.278 106 A HN 1.670 nan 8.150 nan 0.000 0.405 107 H N -0.681 118.419 119.070 0.050 0.000 2.895 107 H HA 0.685 5.239 4.556 -0.003 0.000 0.373 107 H C -0.832 174.517 175.328 0.036 0.000 1.174 107 H CA -0.388 55.687 56.048 0.046 0.000 1.144 107 H CB 1.508 31.286 29.762 0.027 0.000 1.793 107 H HN 0.378 nan 8.280 nan 0.000 0.551 108 D N 0.985 121.490 120.400 0.175 0.000 2.388 108 D HA 0.206 4.844 4.640 -0.003 0.000 0.221 108 D C 1.456 177.844 176.300 0.146 0.000 1.133 108 D CA 0.071 54.114 54.000 0.072 0.000 0.831 108 D CB 0.004 40.840 40.800 0.059 0.000 0.962 108 D HN 1.117 nan 8.370 nan 0.000 0.502 109 G N -0.830 108.225 108.800 0.425 0.000 2.241 109 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.244 109 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.244 109 G C 0.875 175.834 174.900 0.100 0.000 0.998 109 G CA 0.392 45.636 45.100 0.239 0.000 0.621 109 G HN 0.367 nan 8.290 nan 0.000 0.519 110 V N -0.177 119.796 119.914 0.098 0.000 2.948 110 V HA 0.324 4.442 4.120 -0.003 0.000 0.234 110 V C 0.640 176.760 176.094 0.043 0.000 1.205 110 V CA 1.390 63.718 62.300 0.047 0.000 1.234 110 V CB 0.355 32.201 31.823 0.039 0.000 1.020 110 V HN 0.320 nan 8.190 nan 0.000 0.491 111 D N 0.247 120.693 120.400 0.076 0.000 2.419 111 D HA 0.427 5.066 4.640 -0.003 0.000 0.234 111 D C -0.755 175.616 176.300 0.119 0.000 1.014 111 D CA -0.416 53.628 54.000 0.073 0.000 0.919 111 D CB 2.432 43.274 40.800 0.071 0.000 1.366 111 D HN 0.193 nan 8.370 nan 0.000 0.490 112 E N 0.892 121.152 120.200 0.100 0.000 2.257 112 E HA 0.137 4.485 4.350 -0.003 0.000 0.278 112 E C 0.796 177.477 176.600 0.135 0.000 1.049 112 E CA -0.090 56.390 56.400 0.134 0.000 0.876 112 E CB 0.339 30.094 29.700 0.093 0.000 1.035 112 E HN 0.508 nan 8.360 nan 0.000 0.419 113 I N 1.595 122.264 120.570 0.165 0.000 3.645 113 I HA 0.518 4.687 4.170 -0.003 0.000 0.300 113 I C 0.832 177.087 176.117 0.229 0.000 1.260 113 I CA 0.018 61.445 61.300 0.212 0.000 1.365 113 I CB 0.397 38.558 38.000 0.269 0.000 1.077 113 I HN 0.452 nan 8.210 nan 0.000 0.439 114 G N 0.626 109.511 108.800 0.141 0.000 2.355 114 G HA2 0.483 4.441 3.960 -0.003 0.000 0.296 114 G HA3 0.483 4.441 3.960 -0.003 0.000 0.296 114 G C -1.280 173.659 174.900 0.065 0.000 1.507 114 G CA 0.047 45.206 45.100 0.099 0.000 0.823 114 G HN 0.498 nan 8.290 nan 0.000 0.569 115 S N -1.333 114.401 115.700 0.055 0.000 2.615 115 S HA 1.010 5.478 4.470 -0.003 0.000 0.268 115 S C 0.098 174.730 174.600 0.053 0.000 1.146 115 S CA 0.410 58.642 58.200 0.054 0.000 0.818 115 S CB 1.534 64.771 63.200 0.062 0.000 1.111 115 S HN 2.756 nan 8.310 nan 0.000 0.465 116 G N 0.395 109.233 108.800 0.063 0.000 2.564 116 G HA2 0.546 4.504 3.960 -0.003 0.000 0.139 116 G HA3 0.546 4.504 3.960 -0.003 0.000 0.139 116 G C -0.701 174.256 174.900 0.095 0.000 1.147 116 G CA 0.385 45.526 45.100 0.069 0.000 1.031 116 G HN 1.985 nan 8.290 nan 0.000 0.482 117 T N -2.709 111.911 114.554 0.110 0.000 2.903 117 T HA 0.715 5.063 4.350 -0.003 0.000 0.299 117 T C -1.256 173.576 174.700 0.220 0.000 1.093 117 T CA -0.445 61.747 62.100 0.152 0.000 1.002 117 T CB 2.425 71.357 68.868 0.107 0.000 1.127 117 T HN 1.435 nan 8.240 nan 0.000 0.488 118 H N -0.299 118.857 119.070 0.143 0.000 2.947 118 H HA 0.616 5.169 4.556 -0.004 0.000 0.354 118 H C -1.389 174.074 175.328 0.225 0.000 1.085 118 H CA -0.499 55.636 56.048 0.146 0.000 1.253 118 H CB 1.993 31.822 29.762 0.111 0.000 1.757 118 H HN 0.900 nan 8.280 nan 0.000 0.523 119 E N 4.226 124.259 120.200 -0.278 0.000 2.227 119 E HA 0.559 4.907 4.350 -0.003 0.000 0.268 119 E C -0.829 175.533 176.600 -0.397 0.000 0.907 119 E CA -0.911 55.358 56.400 -0.219 0.000 0.786 119 E CB 1.321 30.974 29.700 -0.077 0.000 1.191 119 E HN 0.672 nan 8.360 nan 0.000 0.411 120 R N 1.222 121.624 120.500 -0.163 0.000 2.837 120 R HA 0.707 5.045 4.340 -0.003 0.000 0.271 120 R C -1.379 174.906 176.300 -0.025 0.000 0.993 120 R CA -1.012 55.033 56.100 -0.091 0.000 0.931 120 R CB 2.160 32.459 30.300 -0.002 0.000 1.206 120 R HN 0.459 nan 8.270 nan 0.000 0.474 121 A N 1.622 124.423 122.820 -0.032 0.000 2.343 121 A HA 0.508 4.826 4.320 -0.003 0.000 0.316 121 A C -0.366 177.197 177.584 -0.036 0.000 1.104 121 A CA -0.687 51.333 52.037 -0.029 0.000 0.768 121 A CB 1.332 20.312 19.000 -0.033 0.000 1.213 121 A HN 0.392 nan 8.150 nan 0.000 0.456 122 V N 3.771 123.677 119.914 -0.013 0.000 2.572 122 V HA 0.299 4.417 4.120 -0.003 0.000 0.291 122 V C 0.345 176.428 176.094 -0.020 0.000 1.039 122 V CA 0.475 62.770 62.300 -0.009 0.000 1.055 122 V CB 0.254 32.085 31.823 0.013 0.000 0.969 122 V HN 0.743 nan 8.190 nan 0.000 0.482 123 I N 1.212 121.761 120.570 -0.035 0.000 2.785 123 I HA 0.553 4.722 4.170 -0.003 0.000 0.302 123 I C -0.302 175.861 176.117 0.077 0.000 1.069 123 I CA -1.000 60.294 61.300 -0.011 0.000 1.045 123 I CB 2.019 39.917 38.000 -0.171 0.000 1.236 123 I HN 0.667 nan 8.210 nan 0.000 0.429 124 H N 4.896 123.984 119.070 0.031 0.000 2.782 124 H HA 0.262 4.816 4.556 -0.003 0.000 0.285 124 H C 0.311 175.690 175.328 0.084 0.000 1.093 124 H CA -0.808 55.270 56.048 0.049 0.000 1.410 124 H CB 0.998 30.793 29.762 0.056 0.000 1.439 124 H HN 0.612 nan 8.280 nan 0.000 0.469 125 L N 4.004 125.415 121.223 0.313 0.000 1.971 125 L HA -0.194 4.144 4.340 -0.003 0.000 0.215 125 L C 2.387 179.455 176.870 0.330 0.000 1.072 125 L CA 1.578 56.575 54.840 0.261 0.000 0.758 125 L CB -1.223 40.920 42.059 0.140 0.000 0.889 125 L HN 0.736 nan 8.230 nan 0.000 0.433 126 E N 0.432 120.881 120.200 0.416 0.000 2.038 126 E HA -0.257 4.091 4.350 -0.003 0.000 0.195 126 E C 2.248 178.876 176.600 0.048 0.000 1.000 126 E CA 1.752 58.282 56.400 0.217 0.000 0.803 126 E CB -0.218 29.642 29.700 0.265 0.000 0.750 126 E HN 0.348 nan 8.360 nan 0.000 0.448 127 K N -0.983 119.309 120.400 -0.181 0.000 2.032 127 K HA -0.197 4.121 4.320 -0.003 0.000 0.209 127 K C 2.273 178.869 176.600 -0.007 0.000 1.048 127 K CA 1.631 57.795 56.287 -0.206 0.000 0.927 127 K CB -0.510 31.764 32.500 -0.375 0.000 0.712 127 K HN 0.227 nan 8.250 nan 0.000 0.441 128 F N 1.864 121.797 119.950 -0.028 0.000 2.146 128 F HA -0.093 4.433 4.527 -0.002 0.000 0.298 128 F C 1.595 177.397 175.800 0.004 0.000 1.096 128 F CA 1.821 59.822 58.000 0.002 0.000 1.275 128 F CB -0.270 38.749 39.000 0.032 0.000 1.008 128 F HN 0.180 nan 8.300 nan 0.000 0.480 129 N N 0.143 118.914 118.700 0.119 0.000 2.120 129 N HA -0.194 4.544 4.740 -0.003 0.000 0.188 129 N C 2.046 177.507 175.510 -0.083 0.000 1.024 129 N CA 0.970 54.034 53.050 0.024 0.000 0.852 129 N CB -0.367 38.177 38.487 0.094 0.000 1.003 129 N HN 0.373 nan 8.380 nan 0.000 0.424 130 A N 1.799 124.579 122.820 -0.066 0.000 1.892 130 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 130 A C 2.025 179.530 177.584 -0.131 0.000 1.188 130 A CA 1.478 53.467 52.037 -0.080 0.000 0.631 130 A CB -0.395 18.565 19.000 -0.066 0.000 0.822 130 A HN 0.211 nan 8.150 nan 0.000 0.447 131 K N -0.625 119.654 120.400 -0.201 0.000 2.032 131 K HA -0.095 4.223 4.320 -0.003 0.000 0.209 131 K C 1.915 178.349 176.600 -0.277 0.000 1.048 131 K CA 1.462 57.601 56.287 -0.247 0.000 0.927 131 K CB -0.477 31.824 32.500 -0.330 0.000 0.712 131 K HN 0.303 nan 8.250 nan 0.000 0.441 132 V N 1.640 121.322 119.914 -0.386 0.000 2.332 132 V HA -0.276 3.842 4.120 -0.003 0.000 0.248 132 V C 2.222 178.230 176.094 -0.143 0.000 1.055 132 V CA 1.733 63.864 62.300 -0.283 0.000 1.038 132 V CB -0.490 31.178 31.823 -0.258 0.000 0.651 132 V HN 0.310 nan 8.190 nan 0.000 0.450 133 R N -0.398 120.034 120.500 -0.113 0.000 2.152 133 R HA -0.179 4.159 4.340 -0.003 0.000 0.232 133 R C 2.139 178.401 176.300 -0.062 0.000 1.117 133 R CA 1.297 57.356 56.100 -0.067 0.000 0.981 133 R CB -0.242 30.028 30.300 -0.050 0.000 0.870 133 R HN 0.601 nan 8.270 nan 0.000 0.451 134 Q N -0.094 119.659 119.800 -0.079 0.000 2.444 134 Q HA -0.009 4.329 4.340 -0.003 0.000 0.206 134 Q C 1.473 177.437 176.000 -0.060 0.000 0.948 134 Q CA 0.627 56.392 55.803 -0.063 0.000 0.946 134 Q CB 0.402 29.100 28.738 -0.067 0.000 1.027 134 Q HN 0.129 nan 8.270 nan 0.000 0.513 135 K N -0.114 120.244 120.400 -0.069 0.000 2.355 135 K HA 0.105 4.423 4.320 -0.003 0.000 0.198 135 K C -0.349 176.227 176.600 -0.039 0.000 1.039 135 K CA 0.182 56.435 56.287 -0.056 0.000 1.075 135 K CB 0.804 33.262 32.500 -0.070 0.000 0.870 135 K HN -0.015 nan 8.250 nan 0.000 0.540 136 T N 3.430 117.961 114.554 -0.039 0.000 2.832 136 T HA 0.236 4.584 4.350 -0.003 0.000 0.296 136 T C -2.087 172.601 174.700 -0.020 0.000 0.968 136 T CA -1.224 60.860 62.100 -0.026 0.000 1.107 136 T CB 1.217 70.070 68.868 -0.025 0.000 0.916 136 T HN 0.147 nan 8.240 nan 0.000 0.517 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 137 P CB 0.000 31.696 31.700 -0.007 0.000 0.726