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 3mx0_1_B DATA FIRST_RESID 28 DATA SEQUENCE VADRYAVYWN SSNPRFQRGD YHIDVcINDY LDVFcPHYED SVPEDKTERY DATA SEQUENCE VLYMVNFDGY SAcDHTSKGF KRWEcNRPHS PNGPLKFSEK FQLFTPFSLG DATA SEQUENCE FEFRPGREYF YISSAIPDNG RRScLKLKVF VRPTNScM 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 28 V HA 0.000 nan 4.120 nan 0.000 0.244 28 V C 0.000 175.885 176.094 -0.349 0.000 1.182 28 V CA 0.000 62.151 62.300 -0.249 0.000 1.235 28 V CB 0.000 31.674 31.823 -0.248 0.000 1.184 29 A N -1.086 121.632 122.820 -0.170 0.000 2.192 29 A HA 0.303 4.623 4.320 -0.000 0.000 0.208 29 A C 1.400 179.026 177.584 0.071 0.000 1.220 29 A CA 1.004 53.003 52.037 -0.063 0.000 0.900 29 A CB 0.232 19.230 19.000 -0.004 0.000 0.937 29 A HN 0.431 nan 8.150 nan 0.000 0.487 30 D N -1.007 119.448 120.400 0.091 0.000 2.469 30 D HA 0.154 4.794 4.640 -0.000 0.000 0.240 30 D C 0.239 176.758 176.300 0.364 0.000 1.087 30 D CA 0.291 54.439 54.000 0.246 0.000 0.876 30 D CB 0.572 41.514 40.800 0.237 0.000 1.160 30 D HN 0.171 nan 8.370 nan 0.000 0.497 31 R N 0.874 121.481 120.500 0.178 0.000 2.337 31 R HA 0.286 4.626 4.340 -0.000 0.000 0.319 31 R C -1.273 175.067 176.300 0.065 0.000 0.954 31 R CA -0.531 55.685 56.100 0.194 0.000 0.840 31 R CB 1.114 31.440 30.300 0.043 0.000 1.164 31 R HN -0.103 nan 8.270 nan 0.000 0.472 32 Y N 1.443 121.804 120.300 0.100 0.000 2.367 32 Y HA 0.399 4.949 4.550 -0.000 0.000 0.342 32 Y C 0.553 176.476 175.900 0.039 0.000 0.979 32 Y CA -0.507 57.639 58.100 0.077 0.000 1.161 32 Y CB 1.618 40.132 38.460 0.090 0.000 1.155 32 Y HN 0.557 nan 8.280 nan 0.000 0.503 33 A N 2.866 125.772 122.820 0.144 0.000 2.306 33 A HA 0.922 5.242 4.320 -0.000 0.000 0.330 33 A C -1.076 176.580 177.584 0.120 0.000 1.146 33 A CA -0.682 51.420 52.037 0.107 0.000 0.827 33 A CB 1.149 20.269 19.000 0.199 0.000 1.178 33 A HN 0.523 nan 8.150 nan 0.000 0.490 34 V N 1.335 121.274 119.914 0.042 0.000 2.852 34 V HA 0.297 4.417 4.120 -0.000 0.000 0.300 34 V C -1.937 174.252 176.094 0.158 0.000 1.205 34 V CA -0.449 61.944 62.300 0.155 0.000 0.940 34 V CB 1.779 33.666 31.823 0.108 0.000 1.047 34 V HN 0.779 nan 8.190 nan 0.000 0.429 35 Y N 2.909 123.429 120.300 0.367 0.000 2.335 35 Y HA 0.366 4.916 4.550 -0.000 0.000 0.339 35 Y C 0.002 176.198 175.900 0.494 0.000 0.987 35 Y CA -0.840 57.496 58.100 0.394 0.000 1.140 35 Y CB 1.275 39.873 38.460 0.229 0.000 1.173 35 Y HN 0.737 nan 8.280 nan 0.000 0.486 36 W N 7.610 129.154 121.300 0.406 0.000 2.120 36 W HA 0.246 4.906 4.660 -0.000 0.000 0.371 36 W C -1.161 175.537 176.519 0.298 0.000 0.865 36 W CA -0.663 56.883 57.345 0.334 0.000 1.529 36 W CB 0.178 29.718 29.460 0.133 0.000 1.623 36 W HN 0.803 nan 8.180 nan 0.000 0.325 37 N N 0.351 119.293 118.700 0.403 0.000 2.260 37 N HA 0.128 4.868 4.740 -0.000 0.000 0.293 37 N C 0.337 176.000 175.510 0.255 0.000 1.058 37 N CA -0.437 52.831 53.050 0.363 0.000 0.824 37 N CB 1.644 40.293 38.487 0.269 0.000 1.551 37 N HN -0.076 nan 8.380 nan 0.000 0.475 38 S N 1.596 117.455 115.700 0.265 0.000 2.400 38 S HA -0.216 4.254 4.470 -0.000 0.000 0.234 38 S C 0.712 175.404 174.600 0.153 0.000 1.049 38 S CA 1.599 59.907 58.200 0.180 0.000 1.039 38 S CB -0.665 62.657 63.200 0.202 0.000 0.856 38 S HN 0.627 nan 8.310 nan 0.000 0.465 39 S N 2.436 118.230 115.700 0.157 0.000 3.593 39 S HA 0.212 4.682 4.470 -0.000 0.000 0.224 39 S C -0.125 174.543 174.600 0.114 0.000 1.333 39 S CA -0.215 58.056 58.200 0.118 0.000 1.164 39 S CB -0.799 62.464 63.200 0.104 0.000 1.281 39 S HN 0.439 nan 8.310 nan 0.000 0.457 40 N N 1.876 120.662 118.700 0.144 0.000 2.354 40 N HA 0.310 5.050 4.740 -0.000 0.000 0.287 40 N C -2.212 173.335 175.510 0.063 0.000 1.016 40 N CA -1.881 51.244 53.050 0.126 0.000 0.871 40 N CB 2.195 40.836 38.487 0.257 0.000 1.299 40 N HN -0.009 nan 8.380 nan 0.000 0.482 41 P HA 0.067 nan 4.420 nan 0.000 0.241 41 P C 0.759 177.977 177.300 -0.136 0.000 1.191 41 P CA 0.555 63.622 63.100 -0.054 0.000 0.771 41 P CB 0.804 32.468 31.700 -0.060 0.000 0.929 42 R N -1.737 118.593 120.500 -0.283 0.000 2.146 42 R HA 0.155 4.495 4.340 -0.000 0.000 0.206 42 R C 1.981 178.094 176.300 -0.312 0.000 1.049 42 R CA 0.676 56.437 56.100 -0.565 0.000 1.029 42 R CB -0.577 28.892 30.300 -1.385 0.000 0.949 42 R HN 0.181 nan 8.270 nan 0.000 0.471 43 F N 1.575 121.498 119.950 -0.044 0.000 2.149 43 F HA -0.044 4.483 4.527 -0.000 0.000 0.294 43 F C 2.499 178.295 175.800 -0.008 0.000 1.095 43 F CA 0.929 58.959 58.000 0.049 0.000 1.276 43 F CB -0.773 38.203 39.000 -0.040 0.000 1.023 43 F HN -0.057 nan 8.300 nan 0.000 0.480 44 Q N 0.583 120.494 119.800 0.185 0.000 2.443 44 Q HA -0.145 4.195 4.340 -0.000 0.000 0.213 44 Q C 1.907 177.949 176.000 0.069 0.000 0.982 44 Q CA 1.127 56.990 55.803 0.100 0.000 0.894 44 Q CB -0.048 28.734 28.738 0.073 0.000 0.947 44 Q HN 0.300 nan 8.270 nan 0.000 0.480 45 R N -2.081 118.458 120.500 0.065 0.000 2.124 45 R HA 0.131 4.471 4.340 -0.000 0.000 0.215 45 R C 1.440 177.783 176.300 0.071 0.000 1.145 45 R CA 1.242 57.372 56.100 0.050 0.000 0.898 45 R CB -0.368 29.949 30.300 0.028 0.000 0.790 45 R HN 0.334 nan 8.270 nan 0.000 0.458 46 G N -0.001 108.866 108.800 0.111 0.000 3.743 46 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.220 46 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.220 46 G C -0.410 174.590 174.900 0.166 0.000 0.914 46 G CA 0.255 45.423 45.100 0.114 0.000 0.851 46 G HN 0.450 nan 8.290 nan 0.000 0.573 47 D N -0.030 120.482 120.400 0.188 0.000 2.462 47 D HA 0.262 4.902 4.640 -0.000 0.000 0.221 47 D C 0.359 176.889 176.300 0.383 0.000 1.173 47 D CA -1.083 53.056 54.000 0.232 0.000 0.831 47 D CB -0.044 40.825 40.800 0.116 0.000 1.001 47 D HN 0.155 nan 8.370 nan 0.000 0.499 48 Y N 3.873 124.324 120.300 0.250 0.000 2.881 48 Y HA 0.123 4.673 4.550 -0.000 0.000 0.335 48 Y C 0.388 176.480 175.900 0.320 0.000 1.263 48 Y CA 0.066 58.290 58.100 0.206 0.000 1.572 48 Y CB -0.280 38.230 38.460 0.082 0.000 1.237 48 Y HN 0.323 nan 8.280 nan 0.000 0.568 49 H N 6.278 125.644 119.070 0.493 0.000 3.064 49 H HA 0.621 5.177 4.556 -0.000 0.000 0.352 49 H C -1.389 174.063 175.328 0.208 0.000 1.260 49 H CA -0.911 55.287 56.048 0.250 0.000 1.160 49 H CB 0.893 30.766 29.762 0.185 0.000 1.879 49 H HN 0.637 nan 8.280 nan 0.000 0.544 50 I N -0.679 119.852 120.570 -0.065 0.000 3.191 50 I HA 0.614 4.784 4.170 -0.000 0.000 0.313 50 I C -1.631 174.427 176.117 -0.099 0.000 1.193 50 I CA -1.016 60.201 61.300 -0.139 0.000 0.968 50 I CB 2.978 40.921 38.000 -0.096 0.000 1.262 50 I HN 0.338 nan 8.210 nan 0.000 0.456 51 D N 3.093 123.411 120.400 -0.137 0.000 2.454 51 D HA 0.492 5.132 4.640 -0.000 0.000 0.247 51 D C -0.087 175.988 176.300 -0.375 0.000 1.129 51 D CA -0.115 53.819 54.000 -0.110 0.000 0.877 51 D CB 2.014 42.852 40.800 0.064 0.000 1.082 51 D HN 0.642 nan 8.370 nan 0.000 0.537 52 V N -0.658 118.943 119.914 -0.521 0.000 3.211 52 V HA 0.702 4.822 4.120 -0.000 0.000 0.319 52 V C -0.071 175.833 176.094 -0.318 0.000 1.096 52 V CA -0.466 61.463 62.300 -0.617 0.000 1.029 52 V CB 1.699 33.126 31.823 -0.659 0.000 1.137 52 V HN 0.493 nan 8.190 nan 0.000 0.453 53 c N 1.274 119.782 118.600 -0.154 0.000 2.505 53 c HA 0.661 5.231 4.570 -0.000 0.000 0.358 53 c C 0.169 174.227 174.090 -0.053 0.000 1.226 53 c CA -0.521 55.756 56.329 -0.086 0.000 1.900 53 c CB 1.109 43.621 42.510 0.003 0.000 2.306 53 c HN 0.883 nan 8.230 nan 0.000 0.512 54 I N 3.150 123.696 120.570 -0.040 0.000 2.775 54 I HA 0.094 4.264 4.170 -0.000 0.000 0.290 54 I C 0.697 176.818 176.117 0.008 0.000 1.203 54 I CA 0.881 62.184 61.300 0.006 0.000 1.433 54 I CB -0.418 37.587 38.000 0.009 0.000 1.354 54 I HN 0.732 nan 8.210 nan 0.000 0.579 55 N N 3.168 121.863 118.700 -0.007 0.000 2.776 55 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 55 N C -1.229 174.178 175.510 -0.173 0.000 1.111 55 N CA 0.879 53.870 53.050 -0.097 0.000 0.711 55 N CB -1.110 37.354 38.487 -0.038 0.000 1.065 55 N HN 0.562 nan 8.380 nan 0.000 0.556 56 D N -0.958 119.366 120.400 -0.125 0.000 2.419 56 D HA 0.508 5.148 4.640 -0.000 0.000 0.234 56 D C 0.037 176.253 176.300 -0.141 0.000 1.014 56 D CA -0.231 53.751 54.000 -0.030 0.000 0.919 56 D CB 0.660 41.584 40.800 0.206 0.000 1.366 56 D HN -0.004 nan 8.370 nan 0.000 0.490 57 Y N 0.033 120.393 120.300 0.099 0.000 2.534 57 Y HA 0.599 5.149 4.550 0.000 0.000 0.329 57 Y C -0.153 175.739 175.900 -0.014 0.000 1.154 57 Y CA -1.209 56.846 58.100 -0.074 0.000 1.192 57 Y CB 1.065 39.489 38.460 -0.060 0.000 1.275 57 Y HN 0.116 nan 8.280 nan 0.000 0.491 58 L N 2.659 123.860 121.223 -0.037 0.000 2.485 58 L HA 0.480 4.820 4.340 -0.000 0.000 0.260 58 L C -1.538 175.211 176.870 -0.201 0.000 0.998 58 L CA -0.583 54.242 54.840 -0.026 0.000 0.883 58 L CB 0.528 42.567 42.059 -0.032 0.000 1.196 58 L HN 0.524 nan 8.230 nan 0.000 0.443 59 D N 3.795 124.066 120.400 -0.215 0.000 2.264 59 D HA 0.369 5.009 4.640 -0.000 0.000 0.250 59 D C -0.563 175.342 176.300 -0.659 0.000 1.113 59 D CA 0.114 53.800 54.000 -0.524 0.000 0.871 59 D CB 2.462 42.930 40.800 -0.554 0.000 1.167 59 D HN 0.272 nan 8.370 nan 0.000 0.447 60 V N 4.023 123.419 119.914 -0.863 0.000 2.305 60 V HA 0.245 4.365 4.120 -0.000 0.000 0.275 60 V C -0.454 175.268 176.094 -0.620 0.000 1.020 60 V CA -0.760 61.166 62.300 -0.623 0.000 0.811 60 V CB 0.036 31.456 31.823 -0.672 0.000 1.031 60 V HN 0.306 nan 8.190 nan 0.000 0.439 61 F N 2.838 122.644 119.950 -0.241 0.000 2.404 61 F HA 0.423 4.950 4.527 -0.000 0.000 0.358 61 F C 1.230 177.050 175.800 0.033 0.000 1.120 61 F CA -0.385 57.502 58.000 -0.187 0.000 1.144 61 F CB 0.405 39.218 39.000 -0.312 0.000 1.133 61 F HN 0.389 nan 8.300 nan 0.000 0.495 62 c N 3.924 122.628 118.600 0.173 0.000 2.779 62 c HA 0.125 4.695 4.570 -0.000 0.000 0.334 62 c C -1.774 172.464 174.090 0.247 0.000 1.406 62 c CA -0.866 55.596 56.329 0.222 0.000 2.281 62 c CB -0.635 41.958 42.510 0.139 0.000 2.437 62 c HN 0.522 nan 8.230 nan 0.000 0.748 63 P HA 0.131 nan 4.420 nan 0.000 0.280 63 P C -0.914 176.248 177.300 -0.230 0.000 1.300 63 P CA 0.540 63.644 63.100 0.007 0.000 0.785 63 P CB 0.060 31.811 31.700 0.085 0.000 0.874 64 H N 3.720 122.574 119.070 -0.358 0.000 2.502 64 H HA 0.384 4.940 4.556 -0.000 0.000 0.327 64 H C -1.187 173.814 175.328 -0.544 0.000 1.099 64 H CA -0.192 55.662 56.048 -0.324 0.000 1.323 64 H CB 0.332 30.021 29.762 -0.122 0.000 1.450 64 H HN 0.312 nan 8.280 nan 0.000 0.502 65 Y N 2.613 122.563 120.300 -0.583 0.000 2.346 65 Y HA 0.185 4.735 4.550 -0.000 0.000 0.332 65 Y C 0.116 175.761 175.900 -0.425 0.000 0.985 65 Y CA -1.055 56.788 58.100 -0.429 0.000 1.112 65 Y CB 1.333 39.628 38.460 -0.275 0.000 1.170 65 Y HN 0.617 nan 8.280 nan 0.000 0.447 66 E N 2.412 122.545 120.200 -0.111 0.000 2.442 66 E HA -0.089 4.261 4.350 -0.000 0.000 0.262 66 E C -0.085 176.577 176.600 0.103 0.000 1.004 66 E CA -0.036 56.354 56.400 -0.017 0.000 0.928 66 E CB 0.726 30.429 29.700 0.006 0.000 0.937 66 E HN 0.635 nan 8.360 nan 0.000 0.446 67 D N 1.179 121.638 120.400 0.099 0.000 2.393 67 D HA -0.105 4.535 4.640 -0.000 0.000 0.220 67 D C 0.568 176.891 176.300 0.038 0.000 0.974 67 D CA 0.937 54.976 54.000 0.065 0.000 0.931 67 D CB -0.121 40.680 40.800 0.002 0.000 0.889 67 D HN 0.316 nan 8.370 nan 0.000 0.512 68 S N 0.018 115.747 115.700 0.048 0.000 3.149 68 S HA 0.348 4.818 4.470 -0.000 0.000 0.228 68 S C -0.026 174.592 174.600 0.030 0.000 1.393 68 S CA -0.671 57.545 58.200 0.028 0.000 1.224 68 S CB 0.318 63.531 63.200 0.022 0.000 1.112 68 S HN -0.151 nan 8.310 nan 0.000 0.502 69 V N 2.397 122.335 119.914 0.041 0.000 2.612 69 V HA 0.396 4.516 4.120 -0.000 0.000 0.301 69 V C -2.505 173.575 176.094 -0.023 0.000 1.059 69 V CA -1.615 60.669 62.300 -0.026 0.000 0.886 69 V CB 2.108 33.858 31.823 -0.121 0.000 1.007 69 V HN 0.243 nan 8.190 nan 0.000 0.426 70 P HA 0.232 nan 4.420 nan 0.000 0.246 70 P C 0.632 177.908 177.300 -0.040 0.000 1.686 70 P CA 0.072 63.149 63.100 -0.038 0.000 0.867 70 P CB -0.027 31.650 31.700 -0.038 0.000 1.733 71 E N -1.572 118.610 120.200 -0.029 0.000 4.908 71 E HA -0.279 4.071 4.350 -0.000 0.000 0.164 71 E C 0.760 177.326 176.600 -0.057 0.000 1.196 71 E CA 1.916 58.309 56.400 -0.013 0.000 2.347 71 E CB -1.949 27.753 29.700 0.004 0.000 1.786 71 E HN 0.382 nan 8.360 nan 0.000 0.456 72 D N 0.746 121.108 120.400 -0.063 0.000 2.234 72 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 72 D C 1.334 177.576 176.300 -0.097 0.000 0.962 72 D CA 0.959 54.923 54.000 -0.061 0.000 0.855 72 D CB -0.021 40.755 40.800 -0.040 0.000 0.951 72 D HN 0.372 nan 8.370 nan 0.000 0.500 73 K N 0.481 120.788 120.400 -0.155 0.000 2.387 73 K HA 0.101 4.421 4.320 -0.000 0.000 0.198 73 K C 0.425 176.754 176.600 -0.453 0.000 1.022 73 K CA 0.057 56.217 56.287 -0.212 0.000 1.128 73 K CB 0.682 33.072 32.500 -0.182 0.000 0.853 73 K HN -0.179 nan 8.250 nan 0.000 0.523 74 T N 2.598 116.887 114.554 -0.442 0.000 2.727 74 T HA 0.092 4.442 4.350 -0.000 0.000 0.298 74 T C -0.438 174.179 174.700 -0.139 0.000 0.942 74 T CA -0.229 61.523 62.100 -0.580 0.000 0.997 74 T CB 0.450 69.114 68.868 -0.341 0.000 0.917 74 T HN 0.113 nan 8.240 nan 0.000 0.487 75 E N 3.879 124.169 120.200 0.149 0.000 2.324 75 E HA 0.210 4.560 4.350 -0.000 0.000 0.271 75 E C 0.103 176.647 176.600 -0.095 0.000 1.028 75 E CA 0.056 56.458 56.400 0.003 0.000 0.890 75 E CB 0.796 30.564 29.700 0.114 0.000 1.004 75 E HN 0.411 nan 8.360 nan 0.000 0.431 76 R N 2.945 123.252 120.500 -0.321 0.000 2.628 76 R HA 0.454 4.794 4.340 -0.000 0.000 0.288 76 R C -1.107 174.946 176.300 -0.412 0.000 0.980 76 R CA -0.742 55.224 56.100 -0.225 0.000 0.891 76 R CB 1.211 31.468 30.300 -0.072 0.000 1.188 76 R HN 0.449 nan 8.270 nan 0.000 0.450 77 Y N -0.156 120.196 120.300 0.087 0.000 2.857 77 Y HA 0.591 5.141 4.550 -0.000 0.000 0.318 77 Y C -0.271 175.609 175.900 -0.034 0.000 1.313 77 Y CA -1.054 57.076 58.100 0.051 0.000 1.117 77 Y CB 1.647 40.141 38.460 0.055 0.000 1.344 77 Y HN 0.137 nan 8.280 nan 0.000 0.525 78 V N 2.576 122.563 119.914 0.121 0.000 2.568 78 V HA 0.218 4.338 4.120 -0.000 0.000 0.276 78 V C -0.683 175.190 176.094 -0.369 0.000 1.002 78 V CA -0.853 61.356 62.300 -0.152 0.000 0.879 78 V CB 0.901 32.636 31.823 -0.146 0.000 1.040 78 V HN 0.496 nan 8.190 nan 0.000 0.457 79 L N 4.143 125.122 121.223 -0.406 0.000 2.485 79 L HA 0.309 4.649 4.340 -0.000 0.000 0.275 79 L C -0.752 175.806 176.870 -0.519 0.000 1.207 79 L CA 0.665 55.271 54.840 -0.389 0.000 0.855 79 L CB 0.270 42.176 42.059 -0.255 0.000 1.114 79 L HN 0.531 nan 8.230 nan 0.000 0.485 80 Y N 1.931 122.216 120.300 -0.027 0.000 2.457 80 Y HA 0.365 4.915 4.550 0.000 0.000 0.343 80 Y C 0.100 176.058 175.900 0.097 0.000 0.994 80 Y CA -0.584 57.518 58.100 0.004 0.000 1.031 80 Y CB 2.229 40.693 38.460 0.007 0.000 1.246 80 Y HN 0.448 nan 8.280 nan 0.000 0.449 81 M N 5.619 125.317 119.600 0.162 0.000 2.088 81 M HA 0.596 5.076 4.480 -0.000 0.000 0.346 81 M C -1.218 175.074 176.300 -0.013 0.000 1.111 81 M CA -0.592 54.684 55.300 -0.041 0.000 1.017 81 M CB 0.220 32.717 32.600 -0.172 0.000 1.568 81 M HN 0.619 nan 8.290 nan 0.000 0.445 82 V N 2.213 122.127 119.914 -0.000 0.000 3.139 82 V HA 0.673 4.793 4.120 -0.000 0.000 0.310 82 V C -0.361 175.793 176.094 0.100 0.000 1.260 82 V CA -0.952 61.353 62.300 0.009 0.000 1.064 82 V CB 1.336 33.183 31.823 0.040 0.000 1.160 82 V HN 0.886 nan 8.190 nan 0.000 0.470 83 N N -0.846 117.891 118.700 0.062 0.000 2.694 83 N HA 0.306 5.046 4.740 -0.000 0.000 0.303 83 N C 0.731 176.053 175.510 -0.314 0.000 1.364 83 N CA -0.002 53.111 53.050 0.106 0.000 0.862 83 N CB -0.165 38.361 38.487 0.066 0.000 1.107 83 N HN 0.592 nan 8.380 nan 0.000 0.512 84 F N -0.009 119.593 119.950 -0.580 0.000 2.074 84 F HA -0.044 4.483 4.527 -0.000 0.000 0.293 84 F C 2.161 177.754 175.800 -0.346 0.000 1.116 84 F CA 1.849 59.359 58.000 -0.818 0.000 1.212 84 F CB -0.419 38.289 39.000 -0.487 0.000 0.998 84 F HN 0.507 nan 8.300 nan 0.000 0.471 85 D N 0.048 120.504 120.400 0.094 0.000 2.106 85 D HA -0.192 4.448 4.640 -0.000 0.000 0.191 85 D C 2.397 178.649 176.300 -0.081 0.000 0.997 85 D CA 1.892 55.917 54.000 0.043 0.000 0.834 85 D CB -1.056 39.764 40.800 0.033 0.000 0.956 85 D HN 0.363 nan 8.370 nan 0.000 0.448 86 G N -1.179 107.576 108.800 -0.075 0.000 2.442 86 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 86 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 86 G C 1.662 176.548 174.900 -0.024 0.000 1.141 86 G CA 1.087 46.153 45.100 -0.056 0.000 0.763 86 G HN 0.427 nan 8.290 nan 0.000 0.554 87 Y N 2.129 122.286 120.300 -0.238 0.000 2.242 87 Y HA -0.042 4.508 4.550 -0.000 0.000 0.291 87 Y C 2.915 178.668 175.900 -0.244 0.000 1.137 87 Y CA 1.270 59.239 58.100 -0.218 0.000 1.181 87 Y CB -0.245 37.974 38.460 -0.402 0.000 0.989 87 Y HN 0.225 nan 8.280 nan 0.000 0.527 88 S N 0.469 115.896 115.700 -0.455 0.000 2.329 88 S HA -0.021 4.449 4.470 -0.000 0.000 0.215 88 S C 1.841 176.287 174.600 -0.258 0.000 1.031 88 S CA 1.029 58.955 58.200 -0.457 0.000 0.985 88 S CB -0.865 62.150 63.200 -0.308 0.000 0.917 88 S HN 0.490 nan 8.310 nan 0.000 0.441 89 A N 0.050 122.777 122.820 -0.155 0.000 2.412 89 A HA 0.350 4.670 4.320 -0.000 0.000 0.253 89 A C 0.740 178.273 177.584 -0.084 0.000 1.334 89 A CA -0.404 51.571 52.037 -0.102 0.000 0.929 89 A CB -1.401 17.554 19.000 -0.074 0.000 0.983 89 A HN 0.568 nan 8.150 nan 0.000 0.508 90 c N 0.751 119.299 118.600 -0.087 0.000 3.447 90 c HA -0.170 4.400 4.570 -0.000 0.000 0.270 90 c C 0.254 174.337 174.090 -0.012 0.000 1.417 90 c CA 1.269 57.587 56.329 -0.018 0.000 2.101 90 c CB -2.433 40.080 42.510 0.004 0.000 1.375 90 c HN 0.777 nan 8.230 nan 0.000 0.564 91 D N -0.394 119.973 120.400 -0.055 0.000 2.471 91 D HA 0.318 4.958 4.640 -0.000 0.000 0.245 91 D C 1.010 177.209 176.300 -0.167 0.000 1.116 91 D CA -0.536 53.381 54.000 -0.139 0.000 0.853 91 D CB 0.647 41.362 40.800 -0.141 0.000 1.123 91 D HN 0.646 nan 8.370 nan 0.000 0.540 92 H N 1.285 120.206 119.070 -0.248 0.000 2.586 92 H HA 0.200 4.756 4.556 -0.000 0.000 0.273 92 H C 0.294 175.416 175.328 -0.344 0.000 0.997 92 H CA -0.090 55.702 56.048 -0.427 0.000 1.177 92 H CB 0.190 29.377 29.762 -0.957 0.000 1.471 92 H HN 0.229 nan 8.280 nan 0.000 0.538 93 T N 0.491 114.784 114.554 -0.435 0.000 2.814 93 T HA -0.065 4.285 4.350 -0.000 0.000 0.254 93 T C 2.039 176.636 174.700 -0.172 0.000 1.037 93 T CA 1.063 62.994 62.100 -0.282 0.000 1.143 93 T CB 0.026 68.729 68.868 -0.276 0.000 0.866 93 T HN 0.294 nan 8.240 nan 0.000 0.431 94 S N 0.920 116.523 115.700 -0.162 0.000 2.523 94 S HA -0.058 4.412 4.470 -0.000 0.000 0.226 94 S C 0.982 175.508 174.600 -0.123 0.000 1.062 94 S CA 1.203 59.330 58.200 -0.121 0.000 1.207 94 S CB -0.130 63.005 63.200 -0.108 0.000 1.151 94 S HN 0.382 nan 8.310 nan 0.000 0.408 95 K N -0.124 120.195 120.400 -0.135 0.000 2.395 95 K HA 0.531 4.851 4.320 -0.000 0.000 0.247 95 K C -0.866 175.612 176.600 -0.204 0.000 0.973 95 K CA -0.037 56.147 56.287 -0.172 0.000 0.828 95 K CB 1.782 34.186 32.500 -0.159 0.000 1.272 95 K HN 0.629 nan 8.250 nan 0.000 0.439 96 G N 1.737 110.341 108.800 -0.326 0.000 2.453 96 G HA2 0.038 3.998 3.960 -0.000 0.000 0.665 96 G HA3 0.038 3.998 3.960 -0.000 0.000 0.665 96 G C -1.301 173.406 174.900 -0.322 0.000 1.411 96 G CA -1.026 43.865 45.100 -0.348 0.000 0.889 96 G HN 0.364 nan 8.290 nan 0.000 0.651 97 F N 1.121 121.031 119.950 -0.068 0.000 2.380 97 F HA 0.623 5.150 4.527 -0.000 0.000 0.325 97 F C 1.063 176.899 175.800 0.060 0.000 1.136 97 F CA -0.330 57.625 58.000 -0.075 0.000 1.171 97 F CB 1.356 40.215 39.000 -0.235 0.000 1.230 97 F HN 0.305 nan 8.300 nan 0.000 0.554 98 K N 2.625 123.144 120.400 0.198 0.000 2.334 98 K HA 0.295 4.615 4.320 -0.000 0.000 0.265 98 K C 0.054 176.470 176.600 -0.306 0.000 1.039 98 K CA -0.352 55.869 56.287 -0.109 0.000 0.920 98 K CB 0.872 33.314 32.500 -0.096 0.000 1.160 98 K HN 0.682 nan 8.250 nan 0.000 0.451 99 R N 2.408 122.615 120.500 -0.489 0.000 2.167 99 R HA 0.176 4.516 4.340 -0.000 0.000 0.201 99 R C 0.246 175.904 176.300 -1.069 0.000 1.024 99 R CA 0.641 56.248 56.100 -0.822 0.000 1.053 99 R CB 0.439 30.070 30.300 -1.114 0.000 0.987 99 R HN 0.546 nan 8.270 nan 0.000 0.493 100 W N 0.480 121.399 121.300 -0.634 0.000 3.029 100 W HA 0.466 5.126 4.660 -0.000 0.000 0.339 100 W C -0.635 175.354 176.519 -0.883 0.000 1.198 100 W CA -0.812 55.848 57.345 -1.142 0.000 1.148 100 W CB 1.178 29.867 29.460 -1.286 0.000 1.451 100 W HN -0.142 nan 8.180 nan 0.000 0.564 101 E N 0.479 120.290 120.200 -0.649 0.000 2.378 101 E HA 0.329 4.679 4.350 -0.000 0.000 0.282 101 E C -1.319 175.437 176.600 0.260 0.000 0.910 101 E CA -0.208 56.123 56.400 -0.115 0.000 0.816 101 E CB 0.801 30.444 29.700 -0.096 0.000 1.359 101 E HN 0.373 nan 8.360 nan 0.000 0.397 102 c N 5.063 123.784 118.600 0.200 0.000 2.882 102 c HA 0.111 4.681 4.570 -0.000 0.000 0.492 102 c C 1.175 175.341 174.090 0.127 0.000 1.279 102 c CA -0.441 56.016 56.329 0.212 0.000 1.551 102 c CB -2.362 40.265 42.510 0.195 0.000 2.037 102 c HN 0.594 nan 8.230 nan 0.000 0.625 103 N N 0.372 119.144 118.700 0.120 0.000 2.515 103 N HA -0.050 4.689 4.740 -0.000 0.000 0.185 103 N C 0.456 176.017 175.510 0.085 0.000 1.109 103 N CA 0.503 53.603 53.050 0.083 0.000 0.903 103 N CB -0.027 38.505 38.487 0.075 0.000 0.969 103 N HN 0.286 nan 8.380 nan 0.000 0.450 104 R N 1.388 121.941 120.500 0.090 0.000 2.471 104 R HA 0.252 4.592 4.340 -0.000 0.000 0.292 104 R C -1.921 174.422 176.300 0.072 0.000 1.192 104 R CA -1.516 54.636 56.100 0.087 0.000 1.257 104 R CB 0.903 31.245 30.300 0.070 0.000 1.130 104 R HN 0.220 nan 8.270 nan 0.000 0.558 105 P HA -0.003 nan 4.420 nan 0.000 0.245 105 P C -0.236 176.879 177.300 -0.309 0.000 1.212 105 P CA 0.615 63.655 63.100 -0.099 0.000 0.774 105 P CB 0.493 32.080 31.700 -0.189 0.000 0.999 106 H N -0.145 119.034 119.070 0.182 0.000 2.439 106 H HA 0.236 4.792 4.556 -0.000 0.000 0.230 106 H C 0.028 175.456 175.328 0.167 0.000 1.420 106 H CA -0.346 55.805 56.048 0.172 0.000 1.305 106 H CB 0.452 30.274 29.762 0.100 0.000 1.667 106 H HN 0.068 nan 8.280 nan 0.000 0.515 107 S N 1.162 117.016 115.700 0.257 0.000 2.475 107 S HA 0.192 4.662 4.470 -0.000 0.000 0.281 107 S C -1.351 173.296 174.600 0.079 0.000 1.198 107 S CA -1.224 57.038 58.200 0.104 0.000 1.063 107 S CB 2.379 65.570 63.200 -0.015 0.000 0.972 107 S HN 0.118 nan 8.310 nan 0.000 0.486 108 P HA -0.160 nan 4.420 nan 0.000 0.216 108 P C -0.056 177.244 177.300 0.000 0.000 1.154 108 P CA 1.366 64.492 63.100 0.043 0.000 0.865 108 P CB -0.138 31.575 31.700 0.022 0.000 0.789 109 N N 0.062 118.728 118.700 -0.057 0.000 2.908 109 N HA 0.346 5.086 4.740 -0.000 0.000 0.316 109 N C 0.942 176.370 175.510 -0.136 0.000 1.619 109 N CA 0.607 53.614 53.050 -0.072 0.000 1.045 109 N CB 0.627 39.078 38.487 -0.059 0.000 1.357 109 N HN 0.218 nan 8.380 nan 0.000 0.501 110 G N 1.601 110.271 108.800 -0.216 0.000 2.568 110 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.222 110 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.222 110 G C -3.042 171.464 174.900 -0.657 0.000 1.321 110 G CA -0.969 43.912 45.100 -0.365 0.000 0.893 110 G HN 0.240 nan 8.290 nan 0.000 0.569 111 P HA 0.390 nan 4.420 nan 0.000 0.278 111 P C 0.333 177.548 177.300 -0.141 0.000 1.238 111 P CA -0.506 62.422 63.100 -0.287 0.000 0.794 111 P CB 0.957 32.653 31.700 -0.006 0.000 0.955 112 L N 2.660 123.796 121.223 -0.146 0.000 2.654 112 L HA 0.004 4.343 4.340 -0.000 0.000 0.271 112 L C 1.058 177.692 176.870 -0.393 0.000 1.169 112 L CA 0.403 55.088 54.840 -0.258 0.000 0.947 112 L CB -0.227 41.705 42.059 -0.212 0.000 1.232 112 L HN 0.436 nan 8.230 nan 0.000 0.486 113 K N 5.001 125.093 120.400 -0.513 0.000 2.172 113 K HA 0.395 4.715 4.320 -0.000 0.000 0.276 113 K C -1.359 174.662 176.600 -0.964 0.000 1.013 113 K CA -0.310 55.598 56.287 -0.632 0.000 0.913 113 K CB 0.802 33.043 32.500 -0.431 0.000 1.055 113 K HN 0.337 nan 8.250 nan 0.000 0.461 114 F N 2.304 121.814 119.950 -0.732 0.000 2.553 114 F HA 0.252 4.779 4.527 -0.000 0.000 0.335 114 F C -0.358 174.684 175.800 -1.264 0.000 1.148 114 F CA -0.827 56.536 58.000 -1.063 0.000 0.963 114 F CB 2.225 40.301 39.000 -1.539 0.000 1.217 114 F HN 0.432 nan 8.300 nan 0.000 0.441 115 S N 2.002 117.406 115.700 -0.495 0.000 2.651 115 S HA 0.630 5.100 4.470 -0.000 0.000 0.291 115 S C -0.917 173.705 174.600 0.038 0.000 1.141 115 S CA -0.695 57.312 58.200 -0.322 0.000 1.027 115 S CB 2.054 65.156 63.200 -0.163 0.000 1.043 115 S HN 0.600 nan 8.310 nan 0.000 0.530 116 E N 1.096 121.287 120.200 -0.016 0.000 2.321 116 E HA 0.393 4.743 4.350 -0.000 0.000 0.278 116 E C -1.463 174.947 176.600 -0.317 0.000 0.902 116 E CA -0.588 55.841 56.400 0.047 0.000 0.758 116 E CB 1.246 31.066 29.700 0.200 0.000 1.213 116 E HN 0.409 nan 8.360 nan 0.000 0.426 117 K N 4.277 124.523 120.400 -0.257 0.000 2.244 117 K HA 0.354 4.674 4.320 -0.000 0.000 0.260 117 K C -1.038 175.318 176.600 -0.406 0.000 0.951 117 K CA -0.713 55.311 56.287 -0.438 0.000 0.826 117 K CB 0.526 32.886 32.500 -0.234 0.000 1.108 117 K HN 0.453 nan 8.250 nan 0.000 0.433 118 F N 4.638 124.445 119.950 -0.238 0.000 2.509 118 F HA 0.165 4.692 4.527 0.000 0.000 0.344 118 F C 0.375 176.173 175.800 -0.002 0.000 1.197 118 F CA -0.525 57.305 58.000 -0.282 0.000 1.294 118 F CB 0.312 38.968 39.000 -0.573 0.000 1.643 118 F HN 0.390 nan 8.300 nan 0.000 0.596 119 Q N -0.600 119.370 119.800 0.283 0.000 2.266 119 Q HA 0.562 4.902 4.340 -0.000 0.000 0.261 119 Q C 0.208 176.306 176.000 0.163 0.000 0.985 119 Q CA -0.875 55.014 55.803 0.144 0.000 0.873 119 Q CB 1.801 30.585 28.738 0.076 0.000 1.306 119 Q HN 0.291 nan 8.270 nan 0.000 0.447 120 L N 0.722 122.016 121.223 0.119 0.000 2.046 120 L HA 0.110 4.450 4.340 -0.000 0.000 0.208 120 L C 0.489 177.391 176.870 0.053 0.000 1.077 120 L CA 1.442 56.339 54.840 0.095 0.000 0.747 120 L CB -0.448 41.674 42.059 0.105 0.000 0.896 120 L HN 0.671 nan 8.230 nan 0.000 0.432 121 F N -1.283 118.617 119.950 -0.084 0.000 2.569 121 F HA 0.519 5.046 4.527 -0.000 0.000 0.312 121 F C -0.510 175.229 175.800 -0.101 0.000 1.109 121 F CA -0.632 57.300 58.000 -0.113 0.000 0.919 121 F CB 1.686 40.637 39.000 -0.081 0.000 1.211 121 F HN -0.415 nan 8.300 nan 0.000 0.446 122 T N 6.602 121.142 114.554 -0.023 0.000 2.809 122 T HA 0.330 4.680 4.350 -0.000 0.000 0.284 122 T C -2.244 172.485 174.700 0.048 0.000 0.992 122 T CA -1.136 60.996 62.100 0.053 0.000 0.957 122 T CB 1.651 70.471 68.868 -0.079 0.000 0.942 122 T HN 0.393 nan 8.240 nan 0.000 0.439 123 P HA 0.314 nan 4.420 nan 0.000 0.249 123 P C -0.876 176.062 177.300 -0.604 0.000 1.593 123 P CA -0.114 62.861 63.100 -0.208 0.000 0.896 123 P CB -0.434 31.075 31.700 -0.319 0.000 1.581 124 F N -0.272 119.664 119.950 -0.024 0.000 2.569 124 F HA 0.201 4.728 4.527 -0.000 0.000 0.312 124 F C 1.910 177.662 175.800 -0.079 0.000 1.109 124 F CA -0.650 57.324 58.000 -0.043 0.000 0.919 124 F CB 1.516 40.489 39.000 -0.045 0.000 1.211 124 F HN -0.282 nan 8.300 nan 0.000 0.446 125 S N 2.229 117.996 115.700 0.112 0.000 2.353 125 S HA -0.197 4.273 4.470 -0.000 0.000 0.222 125 S C 1.815 176.419 174.600 0.007 0.000 1.035 125 S CA 1.406 59.626 58.200 0.033 0.000 1.025 125 S CB -0.742 62.477 63.200 0.031 0.000 0.902 125 S HN 0.638 nan 8.310 nan 0.000 0.440 126 L N 2.159 123.400 121.223 0.030 0.000 1.978 126 L HA -0.103 4.237 4.340 -0.000 0.000 0.235 126 L C 2.255 179.048 176.870 -0.128 0.000 1.094 126 L CA 1.414 56.214 54.840 -0.066 0.000 0.814 126 L CB -2.339 39.669 42.059 -0.086 0.000 0.911 126 L HN 0.555 nan 8.230 nan 0.000 0.442 127 G N -1.254 107.516 108.800 -0.050 0.000 2.939 127 G HA2 0.026 3.986 3.960 -0.000 0.000 0.257 127 G HA3 0.026 3.986 3.960 -0.000 0.000 0.257 127 G C -0.875 173.948 174.900 -0.128 0.000 1.259 127 G CA -0.099 44.952 45.100 -0.080 0.000 0.928 127 G HN 0.143 nan 8.290 nan 0.000 0.615 128 F N -0.954 118.765 119.950 -0.385 0.000 2.588 128 F HA 0.500 5.027 4.527 -0.000 0.000 0.310 128 F C 0.047 175.423 175.800 -0.706 0.000 1.082 128 F CA -1.014 56.654 58.000 -0.552 0.000 0.929 128 F CB 1.940 40.543 39.000 -0.661 0.000 1.254 128 F HN 0.547 nan 8.300 nan 0.000 0.455 129 E N 3.282 122.458 120.200 -1.706 0.000 2.250 129 E HA 0.461 4.811 4.350 -0.000 0.000 0.269 129 E C -1.672 174.063 176.600 -1.442 0.000 1.018 129 E CA -0.666 54.963 56.400 -1.285 0.000 0.873 129 E CB 1.882 31.046 29.700 -0.895 0.000 1.134 129 E HN 0.436 nan 8.360 nan 0.000 0.403 130 F N 0.763 120.491 119.950 -0.370 0.000 2.562 130 F HA 0.372 4.899 4.527 -0.000 0.000 0.319 130 F C 0.138 175.925 175.800 -0.021 0.000 1.154 130 F CA -1.009 56.840 58.000 -0.251 0.000 0.931 130 F CB 1.560 40.489 39.000 -0.118 0.000 1.198 130 F HN 0.070 nan 8.300 nan 0.000 0.444 131 R N 3.578 124.304 120.500 0.376 0.000 2.349 131 R HA 0.340 4.680 4.340 -0.000 0.000 0.299 131 R C -2.602 173.797 176.300 0.164 0.000 1.027 131 R CA -1.780 54.461 56.100 0.235 0.000 0.958 131 R CB 0.955 31.383 30.300 0.213 0.000 1.047 131 R HN 0.217 nan 8.270 nan 0.000 0.468 132 P HA 0.099 nan 4.420 nan 0.000 0.274 132 P C 0.130 177.369 177.300 -0.101 0.000 1.470 132 P CA 0.156 63.230 63.100 -0.042 0.000 1.001 132 P CB 0.693 32.381 31.700 -0.019 0.000 1.332 133 G N 2.519 111.173 108.800 -0.243 0.000 2.145 133 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.176 133 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.176 133 G C 0.031 174.876 174.900 -0.091 0.000 1.013 133 G CA -0.626 44.325 45.100 -0.249 0.000 0.689 133 G HN 0.502 nan 8.290 nan 0.000 0.506 134 R N 0.323 120.745 120.500 -0.130 0.000 2.875 134 R HA 0.763 5.103 4.340 -0.000 0.000 0.251 134 R C 0.313 176.474 176.300 -0.232 0.000 1.123 134 R CA -0.377 55.645 56.100 -0.130 0.000 1.064 134 R CB 0.791 30.965 30.300 -0.211 0.000 1.205 134 R HN 0.556 nan 8.270 nan 0.000 0.503 135 E N 0.066 120.086 120.200 -0.301 0.000 2.277 135 E HA 0.431 4.781 4.350 -0.000 0.000 0.266 135 E C -1.175 174.827 176.600 -0.996 0.000 0.901 135 E CA -0.744 55.406 56.400 -0.416 0.000 0.782 135 E CB 1.795 31.429 29.700 -0.111 0.000 1.228 135 E HN 0.350 nan 8.360 nan 0.000 0.424 136 Y N 0.229 120.109 120.300 -0.700 0.000 2.598 136 Y HA 0.589 5.139 4.550 0.000 0.000 0.340 136 Y C -0.850 174.384 175.900 -1.111 0.000 1.038 136 Y CA -1.020 56.666 58.100 -0.690 0.000 1.100 136 Y CB 1.818 40.211 38.460 -0.112 0.000 1.281 136 Y HN 0.447 nan 8.280 nan 0.000 0.488 137 F N 0.429 120.309 119.950 -0.116 0.000 2.561 137 F HA 0.568 5.095 4.527 -0.000 0.000 0.313 137 F C -1.394 174.251 175.800 -0.259 0.000 1.126 137 F CA -1.361 56.466 58.000 -0.289 0.000 0.918 137 F CB 1.322 40.099 39.000 -0.373 0.000 1.199 137 F HN 0.265 nan 8.300 nan 0.000 0.444 138 Y N 3.279 123.749 120.300 0.282 0.000 2.499 138 Y HA 0.815 5.365 4.550 -0.000 0.000 0.347 138 Y C -0.174 176.004 175.900 0.463 0.000 0.987 138 Y CA -1.360 56.949 58.100 0.349 0.000 1.044 138 Y CB 2.353 41.026 38.460 0.354 0.000 1.245 138 Y HN 0.529 nan 8.280 nan 0.000 0.461 139 I N -0.653 120.253 120.570 0.560 0.000 2.913 139 I HA 0.870 5.040 4.170 -0.000 0.000 0.302 139 I C -1.016 175.344 176.117 0.406 0.000 1.246 139 I CA -0.901 60.696 61.300 0.495 0.000 1.010 139 I CB 2.613 40.831 38.000 0.362 0.000 1.259 139 I HN 0.480 nan 8.210 nan 0.000 0.434 140 S N 2.258 118.195 115.700 0.395 0.000 2.542 140 S HA 0.871 5.341 4.470 -0.000 0.000 0.293 140 S C -0.554 174.176 174.600 0.216 0.000 1.089 140 S CA -0.342 58.008 58.200 0.250 0.000 0.961 140 S CB 1.711 65.046 63.200 0.225 0.000 1.062 140 S HN 1.096 nan 8.310 nan 0.000 0.483 141 S N 1.093 116.939 115.700 0.244 0.000 2.672 141 S HA 0.757 5.227 4.470 -0.000 0.000 0.291 141 S C -0.063 174.770 174.600 0.388 0.000 1.145 141 S CA -0.701 57.659 58.200 0.267 0.000 1.013 141 S CB 0.929 64.207 63.200 0.130 0.000 1.017 141 S HN 1.548 nan 8.310 nan 0.000 0.487 142 A N 3.616 126.722 122.820 0.475 0.000 2.540 142 A HA 0.375 4.695 4.320 -0.000 0.000 0.239 142 A C 1.245 178.906 177.584 0.129 0.000 1.061 142 A CA -0.460 51.753 52.037 0.294 0.000 0.758 142 A CB -0.440 18.646 19.000 0.144 0.000 0.991 142 A HN 0.983 nan 8.150 nan 0.000 0.502 143 I N 2.359 122.954 120.570 0.042 0.000 2.315 143 I HA -0.123 4.046 4.170 -0.000 0.000 0.248 143 I C -0.492 175.641 176.117 0.027 0.000 1.117 143 I CA 1.168 62.490 61.300 0.036 0.000 1.404 143 I CB -0.945 37.065 38.000 0.016 0.000 1.071 143 I HN 0.523 nan 8.210 nan 0.000 0.419 144 P HA -0.025 nan 4.420 nan 0.000 0.233 144 P C -0.490 176.829 177.300 0.033 0.000 1.167 144 P CA 0.694 63.800 63.100 0.008 0.000 0.770 144 P CB -0.071 31.620 31.700 -0.016 0.000 0.837 145 D N -0.037 120.397 120.400 0.056 0.000 6.013 145 D HA -0.110 4.530 4.640 -0.000 0.000 0.242 145 D C -0.821 175.520 176.300 0.069 0.000 1.609 145 D CA 0.681 54.728 54.000 0.079 0.000 1.473 145 D CB -1.145 39.698 40.800 0.071 0.000 0.711 145 D HN 0.156 nan 8.370 nan 0.000 0.388 146 N N 2.444 121.199 118.700 0.090 0.000 2.653 146 N HA 0.512 5.252 4.740 -0.000 0.000 0.261 146 N C 0.039 175.602 175.510 0.088 0.000 1.216 146 N CA -0.004 53.093 53.050 0.079 0.000 0.784 146 N CB 1.512 40.042 38.487 0.072 0.000 1.327 146 N HN 0.729 nan 8.380 nan 0.000 0.539 147 G N 1.795 110.638 108.800 0.070 0.000 2.643 147 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.280 147 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.280 147 G C -0.063 174.877 174.900 0.067 0.000 1.120 147 G CA -0.655 44.483 45.100 0.063 0.000 1.165 147 G HN 0.573 nan 8.290 nan 0.000 0.540 148 R N 0.633 121.170 120.500 0.061 0.000 3.206 148 R HA 0.295 4.635 4.340 -0.000 0.000 0.209 148 R C 1.727 178.052 176.300 0.042 0.000 1.632 148 R CA 0.908 57.045 56.100 0.062 0.000 1.234 148 R CB -0.135 30.198 30.300 0.055 0.000 1.270 148 R HN 0.817 nan 8.270 nan 0.000 0.665 149 R N -1.428 119.098 120.500 0.043 0.000 4.548 149 R HA 0.059 4.399 4.340 -0.000 0.000 0.077 149 R C 0.425 176.738 176.300 0.021 0.000 0.695 149 R CA -0.060 56.054 56.100 0.024 0.000 1.570 149 R CB -0.209 30.102 30.300 0.019 0.000 1.517 149 R HN 0.263 nan 8.270 nan 0.000 0.411 150 S N 1.376 117.092 115.700 0.028 0.000 2.598 150 S HA 0.727 5.197 4.470 -0.000 0.000 0.267 150 S C 0.606 175.229 174.600 0.038 0.000 1.189 150 S CA 0.036 58.249 58.200 0.022 0.000 1.010 150 S CB 1.261 64.474 63.200 0.023 0.000 1.084 150 S HN 0.997 nan 8.310 nan 0.000 0.541 151 c N -2.024 116.592 118.600 0.027 0.000 3.010 151 c HA 0.438 5.008 4.570 -0.000 0.000 0.312 151 c C -1.084 172.991 174.090 -0.024 0.000 1.329 151 c CA -1.236 55.112 56.329 0.032 0.000 1.214 151 c CB -0.679 41.877 42.510 0.076 0.000 1.367 151 c HN 0.952 nan 8.230 nan 0.000 0.434 152 L N 2.092 123.263 121.223 -0.088 0.000 2.416 152 L HA 0.760 5.100 4.340 -0.000 0.000 0.262 152 L C -0.076 176.759 176.870 -0.059 0.000 1.093 152 L CA -0.071 54.597 54.840 -0.286 0.000 0.801 152 L CB 1.504 43.033 42.059 -0.883 0.000 1.191 152 L HN 0.995 nan 8.230 nan 0.000 0.459 153 K N 1.992 122.362 120.400 -0.050 0.000 2.580 153 K HA 0.404 4.724 4.320 -0.000 0.000 0.258 153 K C -2.032 174.885 176.600 0.528 0.000 0.936 153 K CA -0.869 55.646 56.287 0.381 0.000 0.852 153 K CB 1.519 34.297 32.500 0.464 0.000 1.329 153 K HN 0.264 nan 8.250 nan 0.000 0.430 154 L N 1.641 123.210 121.223 0.577 0.000 2.325 154 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 154 L C -0.863 176.151 176.870 0.239 0.000 1.023 154 L CA -0.187 54.908 54.840 0.426 0.000 0.811 154 L CB 1.565 43.844 42.059 0.367 0.000 1.249 154 L HN 0.737 nan 8.230 nan 0.000 0.431 155 K N 3.085 123.570 120.400 0.141 0.000 2.156 155 K HA 0.728 5.048 4.320 -0.000 0.000 0.254 155 K C -1.712 174.873 176.600 -0.026 0.000 0.950 155 K CA -0.747 55.484 56.287 -0.093 0.000 0.849 155 K CB 1.925 34.448 32.500 0.038 0.000 1.100 155 K HN 0.501 nan 8.250 nan 0.000 0.434 156 V N 4.545 124.359 119.914 -0.167 0.000 2.524 156 V HA 0.294 4.414 4.120 -0.000 0.000 0.297 156 V C -0.913 175.100 176.094 -0.134 0.000 1.035 156 V CA -0.951 61.268 62.300 -0.136 0.000 0.867 156 V CB 1.101 32.815 31.823 -0.182 0.000 1.004 156 V HN 0.630 nan 8.190 nan 0.000 0.426 157 F N 5.448 125.269 119.950 -0.215 0.000 2.399 157 F HA 0.710 5.237 4.527 -0.000 0.000 0.334 157 F C -0.055 175.623 175.800 -0.205 0.000 1.097 157 F CA -0.660 57.237 58.000 -0.171 0.000 1.076 157 F CB 1.690 40.646 39.000 -0.073 0.000 1.162 157 F HN 0.267 nan 8.300 nan 0.000 0.495 158 V N 7.145 126.505 119.914 -0.923 0.000 2.318 158 V HA 0.367 4.487 4.120 -0.000 0.000 0.271 158 V C 0.339 175.895 176.094 -0.897 0.000 1.030 158 V CA -0.870 60.997 62.300 -0.721 0.000 0.844 158 V CB 0.560 32.139 31.823 -0.407 0.000 1.015 158 V HN 0.676 nan 8.190 nan 0.000 0.460 159 R N 5.932 126.125 120.500 -0.512 0.000 2.638 159 R HA 0.104 4.444 4.340 -0.000 0.000 0.268 159 R C -2.112 174.060 176.300 -0.214 0.000 1.006 159 R CA -0.758 55.183 56.100 -0.265 0.000 1.088 159 R CB 0.391 30.651 30.300 -0.067 0.000 0.950 159 R HN 0.485 nan 8.270 nan 0.000 0.419 160 P HA 0.034 nan 4.420 nan 0.000 0.277 160 P C -0.672 176.609 177.300 -0.032 0.000 1.271 160 P CA -0.400 62.657 63.100 -0.071 0.000 0.795 160 P CB 0.319 32.013 31.700 -0.011 0.000 1.101 161 T N 2.538 117.082 114.554 -0.017 0.000 2.758 161 T HA 0.012 4.361 4.350 -0.000 0.000 0.249 161 T C 0.985 175.689 174.700 0.006 0.000 1.011 161 T CA 0.616 62.715 62.100 -0.002 0.000 1.301 161 T CB -1.616 67.255 68.868 0.005 0.000 0.992 161 T HN 0.838 nan 8.240 nan 0.000 0.549 162 N N -0.130 118.574 118.700 0.008 0.000 2.963 162 N HA -0.169 4.571 4.740 -0.000 0.000 0.183 162 N C 0.155 175.678 175.510 0.021 0.000 0.994 162 N CA 0.625 53.685 53.050 0.016 0.000 1.070 162 N CB -1.367 37.131 38.487 0.017 0.000 0.991 162 N HN 0.425 nan 8.380 nan 0.000 0.543 163 S N 0.043 115.756 115.700 0.021 0.000 2.572 163 S HA 0.302 4.772 4.470 -0.000 0.000 0.228 163 S C 1.162 175.782 174.600 0.034 0.000 0.963 163 S CA 0.154 58.374 58.200 0.034 0.000 0.939 163 S CB -0.016 63.214 63.200 0.049 0.000 0.804 163 S HN 0.558 nan 8.310 nan 0.000 0.480 164 c N 1.723 120.337 118.600 0.024 0.000 2.696 164 c HA 0.417 4.987 4.570 -0.000 0.000 0.264 164 c C 0.606 174.720 174.090 0.040 0.000 1.288 164 c CA -0.225 56.123 56.329 0.032 0.000 1.717 164 c CB -1.225 41.299 42.510 0.024 0.000 1.893 164 c HN 0.524 nan 8.230 nan 0.000 0.577 165 M N 0.000 119.621 119.600 0.035 0.000 2.572 165 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 165 M CA 0.000 55.319 55.300 0.032 0.000 0.988 165 M CB 0.000 32.621 32.600 0.036 0.000 1.302 165 M HN 0.000 nan 8.290 nan 0.000 0.411