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 1rho_1_C DATA FIRST_RESID 67 DATA SEQUENCE VPNVVVTGLT LVCSSAPGPL ELDLTGDLES FKKQSFVLKE GVEYRIKISF DATA SEQUENCE RVNREIVSGX KYIEHTYRKG VKIDKTDYXV GSYGPRAEEY EFLTPVEEAP DATA SEQUENCE KGXLARGSYS IKSRFTDDDK TDHLSWEWNL TIKKDWK 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 67 V HA 0.000 nan 4.120 nan 0.000 0.244 67 V C 0.000 176.111 176.094 0.029 0.000 1.182 67 V CA 0.000 62.311 62.300 0.018 0.000 1.235 67 V CB 0.000 31.830 31.823 0.012 0.000 1.184 68 P HA 0.288 nan 4.420 nan 0.000 0.273 68 P C 0.976 178.308 177.300 0.053 0.000 1.250 68 P CA -0.295 62.838 63.100 0.054 0.000 0.793 68 P CB 0.538 32.281 31.700 0.071 0.000 1.011 69 N N -0.543 118.196 118.700 0.065 0.000 2.188 69 N HA -0.058 4.688 4.740 0.010 0.000 0.184 69 N C -0.505 175.032 175.510 0.046 0.000 1.018 69 N CA 0.654 53.740 53.050 0.060 0.000 0.858 69 N CB 0.191 38.720 38.487 0.071 0.000 0.989 69 N HN 0.054 nan 8.380 nan 0.000 0.426 70 V N 2.049 121.977 119.914 0.023 0.000 2.407 70 V HA 0.346 4.472 4.120 0.010 0.000 0.291 70 V C -0.542 175.560 176.094 0.013 0.000 1.018 70 V CA -0.661 61.618 62.300 -0.035 0.000 0.842 70 V CB 1.724 33.321 31.823 -0.378 0.000 0.996 70 V HN -0.147 nan 8.190 nan 0.000 0.426 71 V N 5.839 125.765 119.914 0.020 0.000 2.304 71 V HA 0.277 4.403 4.120 0.010 0.000 0.278 71 V C 0.022 176.090 176.094 -0.043 0.000 1.018 71 V CA -0.599 61.700 62.300 -0.001 0.000 0.814 71 V CB 1.795 33.615 31.823 -0.005 0.000 1.021 71 V HN 0.648 nan 8.190 nan 0.000 0.440 72 V N 4.974 124.825 119.914 -0.104 0.000 2.421 72 V HA 0.083 4.209 4.120 0.010 0.000 0.271 72 V C 1.604 177.562 176.094 -0.228 0.000 1.031 72 V CA 0.856 63.009 62.300 -0.245 0.000 1.032 72 V CB 0.642 32.254 31.823 -0.352 0.000 1.009 72 V HN 1.030 nan 8.190 nan 0.000 0.477 73 T N 1.198 115.637 114.554 -0.191 0.000 3.044 73 T HA 0.386 4.742 4.350 0.010 0.000 0.255 73 T C 0.770 175.348 174.700 -0.204 0.000 1.073 73 T CA 0.537 62.537 62.100 -0.167 0.000 1.125 73 T CB 0.497 69.294 68.868 -0.117 0.000 0.908 73 T HN 0.946 nan 8.240 nan 0.000 0.480 74 G N 0.347 108.995 108.800 -0.254 0.000 2.601 74 G HA2 0.569 4.535 3.960 0.010 0.000 0.291 74 G HA3 0.569 4.535 3.960 0.010 0.000 0.291 74 G C -2.416 172.314 174.900 -0.284 0.000 1.456 74 G CA -0.958 43.987 45.100 -0.259 0.000 0.804 74 G HN 0.498 nan 8.290 nan 0.000 0.499 75 L N 1.128 122.187 121.223 -0.274 0.000 2.439 75 L HA 0.863 5.209 4.340 0.010 0.000 0.270 75 L C -0.312 176.428 176.870 -0.217 0.000 0.972 75 L CA -0.370 54.340 54.840 -0.217 0.000 0.836 75 L CB 2.301 44.245 42.059 -0.192 0.000 1.255 75 L HN 0.911 nan 8.230 nan 0.000 0.404 76 T N 3.028 117.468 114.554 -0.190 0.000 2.909 76 T HA 0.577 4.933 4.350 0.010 0.000 0.299 76 T C -1.231 173.354 174.700 -0.193 0.000 1.073 76 T CA -0.652 61.317 62.100 -0.219 0.000 0.999 76 T CB 1.504 70.271 68.868 -0.168 0.000 1.098 76 T HN 0.369 nan 8.240 nan 0.000 0.477 77 L N 4.215 125.278 121.223 -0.266 0.000 2.259 77 L HA 0.433 4.779 4.340 0.010 0.000 0.288 77 L C -0.015 176.807 176.870 -0.080 0.000 1.051 77 L CA -0.405 54.357 54.840 -0.129 0.000 0.824 77 L CB 1.048 42.941 42.059 -0.277 0.000 1.206 77 L HN 0.643 nan 8.230 nan 0.000 0.429 78 V N 3.279 123.193 119.914 -0.000 0.000 2.381 78 V HA 0.118 4.245 4.120 0.010 0.000 0.257 78 V C 0.225 176.355 176.094 0.060 0.000 1.057 78 V CA -0.201 62.094 62.300 -0.008 0.000 1.013 78 V CB 0.632 32.443 31.823 -0.020 0.000 1.069 78 V HN 0.859 nan 8.190 nan 0.000 0.484 79 C N 5.208 124.525 119.300 0.029 0.000 2.478 79 C HA 0.390 4.857 4.460 0.010 0.000 0.334 79 C C 1.696 176.690 174.990 0.007 0.000 1.106 79 C CA -0.038 59.029 59.018 0.081 0.000 1.363 79 C CB 0.847 28.658 27.740 0.119 0.000 1.941 79 C HN 1.007 nan 8.230 nan 0.000 0.436 80 S N 2.637 118.350 115.700 0.020 0.000 2.419 80 S HA -0.134 4.342 4.470 0.010 0.000 0.233 80 S C 1.444 176.013 174.600 -0.051 0.000 1.016 80 S CA 1.596 59.784 58.200 -0.019 0.000 0.974 80 S CB -0.286 62.916 63.200 0.003 0.000 0.786 80 S HN 1.067 nan 8.310 nan 0.000 0.492 81 S N 1.278 116.972 115.700 -0.010 0.000 2.593 81 S HA 0.576 5.052 4.470 0.010 0.000 0.217 81 S C 0.722 175.037 174.600 -0.476 0.000 0.966 81 S CA -0.070 58.098 58.200 -0.053 0.000 0.914 81 S CB -0.362 62.959 63.200 0.202 0.000 0.776 81 S HN 0.726 nan 8.310 nan 0.000 0.523 82 A N 3.531 125.962 122.820 -0.647 0.000 2.440 82 A HA 0.504 4.830 4.320 0.010 0.000 0.251 82 A C -0.572 176.592 177.584 -0.701 0.000 1.089 82 A CA -1.266 50.082 52.037 -1.149 0.000 0.779 82 A CB 0.166 18.778 19.000 -0.647 0.000 1.022 82 A HN 0.344 nan 8.150 nan 0.000 0.492 83 P HA 0.164 nan 4.420 nan 0.000 0.249 83 P C 0.538 177.706 177.300 -0.220 0.000 1.229 83 P CA 1.024 63.905 63.100 -0.364 0.000 0.788 83 P CB 0.478 31.992 31.700 -0.309 0.000 1.072 84 G N 0.830 109.504 108.800 -0.211 0.000 2.727 84 G HA2 0.534 4.501 3.960 0.010 0.000 0.289 84 G HA3 0.534 4.501 3.960 0.010 0.000 0.289 84 G C -3.075 171.757 174.900 -0.114 0.000 1.418 84 G CA -1.045 43.985 45.100 -0.117 0.000 0.818 84 G HN -0.161 nan 8.290 nan 0.000 0.486 85 P HA 0.380 nan 4.420 nan 0.000 0.272 85 P C -1.086 176.149 177.300 -0.109 0.000 1.223 85 P CA -0.241 62.811 63.100 -0.081 0.000 0.784 85 P CB 1.627 33.307 31.700 -0.034 0.000 0.923 86 L N 1.538 122.613 121.223 -0.246 0.000 2.625 86 L HA 0.372 4.718 4.340 0.010 0.000 0.255 86 L C 0.153 176.633 176.870 -0.649 0.000 1.493 86 L CA 0.012 54.455 54.840 -0.663 0.000 0.796 86 L CB -0.204 41.446 42.059 -0.681 0.000 1.064 86 L HN 0.505 nan 8.230 nan 0.000 0.516 87 E N 0.726 120.834 120.200 -0.154 0.000 2.266 87 E HA 0.705 5.061 4.350 0.010 0.000 0.268 87 E C -1.460 175.204 176.600 0.106 0.000 0.879 87 E CA -0.630 55.750 56.400 -0.033 0.000 0.762 87 E CB 1.934 31.593 29.700 -0.069 0.000 1.199 87 E HN 0.197 nan 8.360 nan 0.000 0.422 88 L N 2.790 123.965 121.223 -0.079 0.000 2.346 88 L HA 0.388 4.734 4.340 0.010 0.000 0.276 88 L C -0.728 176.016 176.870 -0.210 0.000 1.006 88 L CA -1.034 53.600 54.840 -0.343 0.000 0.817 88 L CB 1.795 43.396 42.059 -0.763 0.000 1.272 88 L HN 0.526 nan 8.230 nan 0.000 0.421 89 D N 3.315 123.702 120.400 -0.020 0.000 2.396 89 D HA 0.244 4.890 4.640 0.010 0.000 0.225 89 D C 0.548 176.906 176.300 0.097 0.000 1.121 89 D CA -0.226 53.784 54.000 0.017 0.000 0.853 89 D CB 1.139 41.975 40.800 0.059 0.000 1.043 89 D HN 0.402 nan 8.370 nan 0.000 0.500 90 L N 2.958 124.125 121.223 -0.093 0.000 2.675 90 L HA 0.056 4.402 4.340 0.010 0.000 0.239 90 L C 1.670 178.480 176.870 -0.101 0.000 1.151 90 L CA 0.498 55.249 54.840 -0.149 0.000 0.905 90 L CB -0.496 41.260 42.059 -0.505 0.000 1.057 90 L HN 0.444 nan 8.230 nan 0.000 0.435 91 T N -4.355 110.165 114.554 -0.056 0.000 3.054 91 T HA 0.281 4.637 4.350 0.010 0.000 0.255 91 T C 0.834 175.515 174.700 -0.033 0.000 1.035 91 T CA 0.112 62.182 62.100 -0.049 0.000 0.941 91 T CB 0.526 69.365 68.868 -0.048 0.000 1.026 91 T HN 0.216 nan 8.240 nan 0.000 0.533 92 G N 0.448 109.238 108.800 -0.017 0.000 2.828 92 G HA2 0.454 4.420 3.960 0.010 0.000 0.244 92 G HA3 0.454 4.420 3.960 0.010 0.000 0.244 92 G C -1.206 173.610 174.900 -0.139 0.000 1.365 92 G CA -0.699 44.375 45.100 -0.043 0.000 1.041 92 G HN 0.209 nan 8.290 nan 0.000 0.560 93 D N -0.038 120.239 120.400 -0.205 0.000 2.346 93 D HA 0.090 4.737 4.640 0.010 0.000 0.267 93 D C 1.347 177.250 176.300 -0.661 0.000 1.320 93 D CA -0.368 53.454 54.000 -0.297 0.000 0.951 93 D CB 0.707 41.378 40.800 -0.214 0.000 1.079 93 D HN -0.019 nan 8.370 nan 0.000 0.509 94 L N 3.671 124.588 121.223 -0.510 0.000 2.217 94 L HA -0.050 4.296 4.340 0.010 0.000 0.211 94 L C 2.155 178.786 176.870 -0.399 0.000 1.107 94 L CA 1.167 55.669 54.840 -0.565 0.000 0.783 94 L CB -0.448 41.562 42.059 -0.082 0.000 0.919 94 L HN 0.455 nan 8.230 nan 0.000 0.442 95 E N -0.784 119.263 120.200 -0.255 0.000 2.208 95 E HA -0.107 4.249 4.350 0.010 0.000 0.193 95 E C 2.264 178.794 176.600 -0.116 0.000 0.988 95 E CA 1.182 57.511 56.400 -0.119 0.000 0.828 95 E CB -0.144 29.507 29.700 -0.080 0.000 0.763 95 E HN 0.591 nan 8.360 nan 0.000 0.478 96 S N 0.296 115.859 115.700 -0.229 0.000 2.453 96 S HA -0.077 4.399 4.470 0.010 0.000 0.231 96 S C 1.784 176.416 174.600 0.053 0.000 1.005 96 S CA 0.291 58.425 58.200 -0.110 0.000 0.949 96 S CB -0.405 62.717 63.200 -0.130 0.000 0.774 96 S HN 0.025 nan 8.310 nan 0.000 0.510 97 F N 2.340 122.323 119.950 0.055 0.000 2.269 97 F HA 0.194 4.727 4.527 0.011 0.000 0.301 97 F C 2.257 178.096 175.800 0.064 0.000 1.082 97 F CA 0.189 58.231 58.000 0.070 0.000 1.360 97 F CB -0.787 38.310 39.000 0.162 0.000 1.041 97 F HN 0.250 nan 8.300 nan 0.000 0.512 98 K N 0.276 120.804 120.400 0.214 0.000 2.280 98 K HA -0.118 4.208 4.320 0.010 0.000 0.202 98 K C 1.365 178.010 176.600 0.075 0.000 1.047 98 K CA 0.989 57.348 56.287 0.120 0.000 0.942 98 K CB -0.111 32.432 32.500 0.071 0.000 0.739 98 K HN 0.224 nan 8.250 nan 0.000 0.457 99 K N 0.404 120.850 120.400 0.076 0.000 2.397 99 K HA 0.116 4.442 4.320 0.010 0.000 0.202 99 K C 0.132 176.767 176.600 0.058 0.000 1.022 99 K CA 0.101 56.418 56.287 0.051 0.000 1.141 99 K CB 0.708 33.230 32.500 0.036 0.000 0.857 99 K HN 0.152 nan 8.250 nan 0.000 0.514 100 Q N 0.364 120.209 119.800 0.075 0.000 2.445 100 Q HA 0.401 4.747 4.340 0.010 0.000 0.281 100 Q C -0.877 175.121 176.000 -0.004 0.000 1.101 100 Q CA -0.828 55.001 55.803 0.043 0.000 0.833 100 Q CB 2.455 31.232 28.738 0.065 0.000 1.416 100 Q HN 0.082 nan 8.270 nan 0.000 0.451 101 S N -0.187 115.480 115.700 -0.055 0.000 2.537 101 S HA 0.597 5.073 4.470 0.010 0.000 0.271 101 S C -1.410 173.177 174.600 -0.021 0.000 1.148 101 S CA -0.832 57.336 58.200 -0.053 0.000 0.868 101 S CB 0.632 63.856 63.200 0.039 0.000 1.115 101 S HN 0.340 nan 8.310 nan 0.000 0.461 102 F N 1.442 121.505 119.950 0.188 0.000 2.411 102 F HA 0.545 5.078 4.527 0.010 0.000 0.350 102 F C 0.244 176.126 175.800 0.136 0.000 1.114 102 F CA -1.301 56.801 58.000 0.169 0.000 1.135 102 F CB 1.356 40.486 39.000 0.217 0.000 1.120 102 F HN 0.420 nan 8.300 nan 0.000 0.495 103 V N 5.425 125.554 119.914 0.359 0.000 2.481 103 V HA 0.444 4.570 4.120 0.010 0.000 0.286 103 V C -0.521 175.736 176.094 0.272 0.000 1.042 103 V CA -0.572 61.877 62.300 0.248 0.000 0.928 103 V CB 1.569 33.528 31.823 0.226 0.000 0.986 103 V HN 0.452 nan 8.190 nan 0.000 0.462 104 L N 4.430 125.685 121.223 0.053 0.000 2.431 104 L HA 0.500 4.846 4.340 0.010 0.000 0.266 104 L C -0.224 176.302 176.870 -0.573 0.000 0.978 104 L CA -0.435 54.302 54.840 -0.171 0.000 0.822 104 L CB 1.970 43.955 42.059 -0.123 0.000 1.310 104 L HN 0.660 nan 8.230 nan 0.000 0.409 105 K N 2.630 122.205 120.400 -1.375 0.000 2.295 105 K HA 0.227 4.553 4.320 0.010 0.000 0.270 105 K C -0.213 176.098 176.600 -0.482 0.000 1.011 105 K CA -0.327 55.340 56.287 -1.034 0.000 0.953 105 K CB 0.651 32.237 32.500 -1.524 0.000 0.956 105 K HN 0.729 nan 8.250 nan 0.000 0.477 106 E N 2.185 122.212 120.200 -0.289 0.000 2.413 106 E HA 0.105 4.461 4.350 0.010 0.000 0.263 106 E C 0.637 177.180 176.600 -0.096 0.000 1.015 106 E CA 0.128 56.442 56.400 -0.142 0.000 0.916 106 E CB 0.394 30.042 29.700 -0.087 0.000 0.947 106 E HN 0.842 nan 8.360 nan 0.000 0.440 107 G N 1.771 110.550 108.800 -0.034 0.000 2.245 107 G HA2 -0.375 3.591 3.960 0.010 0.000 0.264 107 G HA3 -0.375 3.591 3.960 0.010 0.000 0.264 107 G C 0.483 175.407 174.900 0.040 0.000 0.985 107 G CA 0.286 45.389 45.100 0.005 0.000 0.625 107 G HN 1.183 nan 8.290 nan 0.000 0.536 108 V N -1.296 118.642 119.914 0.040 0.000 2.999 108 V HA 0.542 4.668 4.120 0.010 0.000 0.307 108 V C 0.404 176.619 176.094 0.201 0.000 1.084 108 V CA -0.258 62.115 62.300 0.122 0.000 1.155 108 V CB 1.042 32.965 31.823 0.167 0.000 0.975 108 V HN 0.392 nan 8.190 nan 0.000 0.490 109 E N 3.366 123.677 120.200 0.185 0.000 2.249 109 E HA 0.589 4.945 4.350 0.010 0.000 0.280 109 E C -1.080 175.670 176.600 0.251 0.000 1.016 109 E CA -0.309 56.185 56.400 0.156 0.000 0.830 109 E CB 1.587 31.333 29.700 0.076 0.000 1.081 109 E HN 0.872 nan 8.360 nan 0.000 0.395 110 Y N -0.486 119.848 120.300 0.055 0.000 2.689 110 Y HA 0.646 5.202 4.550 0.010 0.000 0.333 110 Y C -1.137 174.778 175.900 0.025 0.000 1.190 110 Y CA -1.411 56.716 58.100 0.044 0.000 1.063 110 Y CB 1.396 39.895 38.460 0.066 0.000 1.294 110 Y HN 0.258 nan 8.280 nan 0.000 0.466 111 R N 1.461 122.000 120.500 0.064 0.000 2.621 111 R HA 0.623 4.970 4.340 0.010 0.000 0.284 111 R C -1.696 174.644 176.300 0.066 0.000 0.998 111 R CA -0.930 55.133 56.100 -0.061 0.000 0.895 111 R CB 2.503 32.751 30.300 -0.086 0.000 1.195 111 R HN 0.761 nan 8.270 nan 0.000 0.450 112 I N 2.502 123.086 120.570 0.023 0.000 2.342 112 I HA 0.220 4.396 4.170 0.010 0.000 0.291 112 I C 0.173 176.249 176.117 -0.069 0.000 1.010 112 I CA -0.073 61.275 61.300 0.079 0.000 1.308 112 I CB 1.038 39.178 38.000 0.233 0.000 1.400 112 I HN 0.235 nan 8.210 nan 0.000 0.488 113 K N 7.117 127.476 120.400 -0.068 0.000 2.293 113 K HA 0.473 4.799 4.320 0.010 0.000 0.267 113 K C -1.119 175.450 176.600 -0.052 0.000 1.010 113 K CA -0.644 55.593 56.287 -0.083 0.000 0.875 113 K CB 0.832 33.284 32.500 -0.080 0.000 1.106 113 K HN 0.431 nan 8.250 nan 0.000 0.450 114 I N 3.437 124.027 120.570 0.032 0.000 2.307 114 I HA 0.160 4.336 4.170 0.010 0.000 0.289 114 I C -0.069 176.116 176.117 0.114 0.000 1.021 114 I CA -0.353 60.935 61.300 -0.020 0.000 1.224 114 I CB 0.982 38.894 38.000 -0.147 0.000 1.376 114 I HN 0.504 nan 8.210 nan 0.000 0.470 115 S N 7.648 123.343 115.700 -0.008 0.000 2.499 115 S HA 0.735 5.211 4.470 0.010 0.000 0.279 115 S C -0.462 174.155 174.600 0.027 0.000 1.219 115 S CA -0.331 57.867 58.200 -0.003 0.000 1.062 115 S CB 0.579 63.727 63.200 -0.088 0.000 0.978 115 S HN 0.433 nan 8.310 nan 0.000 0.489 116 F N 0.287 120.106 119.950 -0.218 0.000 2.665 116 F HA 0.633 5.166 4.527 0.010 0.000 0.308 116 F C -0.874 174.876 175.800 -0.082 0.000 1.112 116 F CA -1.287 56.563 58.000 -0.250 0.000 0.972 116 F CB 1.132 39.847 39.000 -0.475 0.000 1.295 116 F HN 0.262 nan 8.300 nan 0.000 0.440 117 R N 1.880 122.385 120.500 0.008 0.000 2.532 117 R HA 0.762 5.108 4.340 0.010 0.000 0.295 117 R C -1.575 174.791 176.300 0.110 0.000 0.968 117 R CA -1.264 54.828 56.100 -0.014 0.000 0.916 117 R CB 2.537 32.813 30.300 -0.040 0.000 1.124 117 R HN 0.620 nan 8.270 nan 0.000 0.463 118 V N 3.448 123.458 119.914 0.160 0.000 2.326 118 V HA 0.134 4.260 4.120 0.010 0.000 0.281 118 V C 0.399 176.566 176.094 0.122 0.000 1.015 118 V CA -0.480 61.934 62.300 0.189 0.000 0.823 118 V CB 1.262 33.265 31.823 0.300 0.000 1.009 118 V HN 0.823 nan 8.190 nan 0.000 0.436 119 N N 3.114 121.860 118.700 0.077 0.000 2.197 119 N HA 0.067 4.814 4.740 0.010 0.000 0.184 119 N C 1.691 177.231 175.510 0.050 0.000 1.030 119 N CA 0.829 53.908 53.050 0.049 0.000 0.851 119 N CB 0.243 38.749 38.487 0.033 0.000 1.003 119 N HN 0.522 nan 8.380 nan 0.000 0.430 120 R N -0.700 119.834 120.500 0.057 0.000 2.144 120 R HA 0.260 4.606 4.340 0.010 0.000 0.195 120 R C -0.043 176.293 176.300 0.060 0.000 1.077 120 R CA 0.307 56.437 56.100 0.051 0.000 1.120 120 R CB 0.451 30.778 30.300 0.044 0.000 1.060 120 R HN 0.017 nan 8.270 nan 0.000 0.520 121 E N 0.339 120.580 120.200 0.068 0.000 2.336 121 E HA 0.362 4.718 4.350 0.010 0.000 0.267 121 E C -1.077 175.574 176.600 0.084 0.000 0.906 121 E CA -0.712 55.730 56.400 0.069 0.000 0.781 121 E CB 1.482 31.217 29.700 0.059 0.000 1.261 121 E HN 0.008 nan 8.360 nan 0.000 0.436 122 I N 2.383 123.002 120.570 0.081 0.000 2.662 122 I HA 0.048 4.224 4.170 0.010 0.000 0.285 122 I C -0.332 175.836 176.117 0.085 0.000 1.161 122 I CA -0.137 61.216 61.300 0.088 0.000 1.415 122 I CB 0.172 38.214 38.000 0.069 0.000 1.385 122 I HN 0.140 nan 8.210 nan 0.000 0.552 123 V N 5.777 125.751 119.914 0.101 0.000 2.350 123 V HA 0.261 4.387 4.120 0.010 0.000 0.276 123 V C 0.317 176.463 176.094 0.087 0.000 1.028 123 V CA -0.423 61.932 62.300 0.091 0.000 0.860 123 V CB 1.074 32.941 31.823 0.073 0.000 0.990 123 V HN 0.715 nan 8.190 nan 0.000 0.453 124 S N 3.237 118.976 115.700 0.066 0.000 2.578 124 S HA 0.804 5.281 4.470 0.010 0.000 0.283 124 S C 0.632 175.247 174.600 0.026 0.000 1.195 124 S CA 0.328 58.557 58.200 0.047 0.000 1.050 124 S CB 1.491 64.712 63.200 0.036 0.000 1.012 124 S HN 1.657 nan 8.310 nan 0.000 0.511 128 Y N 5.842 125.975 120.300 -0.277 0.000 2.331 128 Y HA 0.626 5.182 4.550 0.010 0.000 0.338 128 Y C -1.143 174.832 175.900 0.125 0.000 0.992 128 Y CA -0.997 57.085 58.100 -0.029 0.000 1.121 128 Y CB 0.881 39.424 38.460 0.138 0.000 1.184 128 Y HN 0.489 nan 8.280 nan 0.000 0.469 129 I N 5.876 126.228 120.570 -0.364 0.000 2.509 129 I HA 0.409 4.585 4.170 0.010 0.000 0.293 129 I C -0.867 174.934 176.117 -0.526 0.000 1.020 129 I CA -0.841 60.239 61.300 -0.368 0.000 1.088 129 I CB 2.136 39.983 38.000 -0.256 0.000 1.267 129 I HN 0.521 nan 8.210 nan 0.000 0.430 130 E N 4.445 124.468 120.200 -0.295 0.000 2.224 130 E HA 0.405 4.761 4.350 0.010 0.000 0.265 130 E C -1.292 175.367 176.600 0.100 0.000 0.878 130 E CA -0.660 55.666 56.400 -0.124 0.000 0.759 130 E CB 2.256 31.975 29.700 0.031 0.000 1.164 130 E HN 0.585 nan 8.360 nan 0.000 0.414 131 H N 1.597 120.627 119.070 -0.067 0.000 2.638 131 H HA 0.259 4.821 4.556 0.010 0.000 0.317 131 H C -0.694 174.607 175.328 -0.045 0.000 1.006 131 H CA -0.638 55.357 56.048 -0.088 0.000 1.222 131 H CB 1.485 31.219 29.762 -0.047 0.000 1.419 131 H HN 0.276 nan 8.280 nan 0.000 0.489 132 T N 3.844 118.378 114.554 -0.033 0.000 2.806 132 T HA 0.236 4.592 4.350 0.010 0.000 0.290 132 T C -0.674 173.964 174.700 -0.102 0.000 0.966 132 T CA -0.364 61.744 62.100 0.013 0.000 1.060 132 T CB 0.449 69.323 68.868 0.011 0.000 0.927 132 T HN 0.317 nan 8.240 nan 0.000 0.485 133 Y N 1.271 121.584 120.300 0.021 0.000 2.446 133 Y HA 0.606 5.162 4.550 0.010 0.000 0.345 133 Y C 0.448 176.344 175.900 -0.006 0.000 0.984 133 Y CA -1.282 56.819 58.100 0.001 0.000 1.058 133 Y CB 1.338 39.785 38.460 -0.021 0.000 1.220 133 Y HN 0.245 nan 8.280 nan 0.000 0.455 134 R N 2.018 122.558 120.500 0.066 0.000 2.437 134 R HA 0.306 4.652 4.340 0.010 0.000 0.310 134 R C -0.560 175.704 176.300 -0.059 0.000 0.955 134 R CA -1.324 54.700 56.100 -0.125 0.000 0.851 134 R CB 1.233 31.406 30.300 -0.211 0.000 1.161 134 R HN 0.665 nan 8.270 nan 0.000 0.446 135 K N 1.685 122.034 120.400 -0.085 0.000 3.311 135 K HA -0.281 4.046 4.320 0.010 0.000 0.270 135 K C 0.797 177.395 176.600 -0.003 0.000 0.927 135 K CA 1.195 57.452 56.287 -0.050 0.000 0.706 135 K CB -1.386 31.075 32.500 -0.065 0.000 1.418 135 K HN 1.148 nan 8.250 nan 0.000 0.459 136 G N -2.265 106.552 108.800 0.030 0.000 2.267 136 G HA2 -0.329 3.637 3.960 0.010 0.000 0.257 136 G HA3 -0.329 3.637 3.960 0.010 0.000 0.257 136 G C 0.153 175.165 174.900 0.186 0.000 0.998 136 G CA 0.090 45.223 45.100 0.055 0.000 0.620 136 G HN 0.415 nan 8.290 nan 0.000 0.529 137 V N 1.304 121.314 119.914 0.161 0.000 2.435 137 V HA 0.472 4.598 4.120 0.010 0.000 0.290 137 V C 0.762 176.879 176.094 0.038 0.000 1.030 137 V CA -0.927 61.449 62.300 0.127 0.000 0.881 137 V CB 1.791 33.631 31.823 0.027 0.000 0.983 137 V HN 0.344 nan 8.190 nan 0.000 0.445 138 K N 4.004 124.307 120.400 -0.162 0.000 2.382 138 K HA 0.180 4.506 4.320 0.010 0.000 0.286 138 K C 0.804 177.226 176.600 -0.298 0.000 1.062 138 K CA 0.010 55.959 56.287 -0.564 0.000 1.000 138 K CB 0.287 32.368 32.500 -0.697 0.000 0.954 138 K HN 0.797 nan 8.250 nan 0.000 0.470 139 I N -0.187 120.239 120.570 -0.240 0.000 4.057 139 I HA 0.334 4.510 4.170 0.010 0.000 0.334 139 I C -0.252 175.781 176.117 -0.140 0.000 1.308 139 I CA -0.384 60.838 61.300 -0.130 0.000 1.125 139 I CB 0.441 38.420 38.000 -0.034 0.000 1.034 139 I HN 0.410 nan 8.210 nan 0.000 0.401 140 D N 0.781 121.052 120.400 -0.215 0.000 2.706 140 D HA 0.372 5.018 4.640 0.010 0.000 0.227 140 D C -1.513 174.615 176.300 -0.286 0.000 1.233 140 D CA -0.553 53.328 54.000 -0.199 0.000 0.768 140 D CB 1.711 42.445 40.800 -0.109 0.000 1.490 140 D HN 0.058 nan 8.370 nan 0.000 0.458 141 K N 1.998 122.230 120.400 -0.280 0.000 2.463 141 K HA 0.628 4.954 4.320 0.010 0.000 0.255 141 K C -1.335 175.168 176.600 -0.161 0.000 0.942 141 K CA -0.801 55.293 56.287 -0.322 0.000 0.814 141 K CB 2.169 34.403 32.500 -0.443 0.000 1.122 141 K HN 0.346 nan 8.250 nan 0.000 0.425 142 T N 1.869 116.361 114.554 -0.103 0.000 2.937 142 T HA 0.255 4.611 4.350 0.010 0.000 0.297 142 T C -1.215 173.302 174.700 -0.305 0.000 0.991 142 T CA -0.888 61.071 62.100 -0.234 0.000 0.990 142 T CB 1.230 69.917 68.868 -0.302 0.000 0.991 142 T HN 0.338 nan 8.240 nan 0.000 0.440 143 D N 2.032 122.247 120.400 -0.309 0.000 2.217 143 D HA 0.536 5.183 4.640 0.010 0.000 0.243 143 D C -0.599 175.537 176.300 -0.272 0.000 1.054 143 D CA -0.097 53.768 54.000 -0.225 0.000 0.838 143 D CB 1.231 41.964 40.800 -0.111 0.000 1.162 143 D HN 0.380 nan 8.370 nan 0.000 0.472 147 G N 1.109 109.948 108.800 0.064 0.000 2.698 147 G HA2 -0.090 3.876 3.960 0.010 0.000 0.225 147 G HA3 -0.090 3.876 3.960 0.010 0.000 0.225 147 G C -0.308 174.703 174.900 0.186 0.000 1.345 147 G CA -0.140 45.030 45.100 0.117 0.000 0.871 147 G HN 0.785 nan 8.290 nan 0.000 0.540 148 S N 0.044 115.806 115.700 0.103 0.000 2.513 148 S HA 0.654 5.130 4.470 0.010 0.000 0.276 148 S C -0.913 173.737 174.600 0.084 0.000 1.254 148 S CA 0.015 58.280 58.200 0.107 0.000 1.053 148 S CB 0.960 64.181 63.200 0.035 0.000 0.958 148 S HN 0.563 nan 8.310 nan 0.000 0.491 149 Y N 0.543 120.817 120.300 -0.043 0.000 2.406 149 Y HA 0.578 5.134 4.550 0.010 0.000 0.340 149 Y C 0.666 176.551 175.900 -0.025 0.000 0.975 149 Y CA -0.717 57.303 58.100 -0.133 0.000 1.056 149 Y CB 1.771 40.066 38.460 -0.275 0.000 1.210 149 Y HN 0.785 nan 8.280 nan 0.000 0.448 150 G N 2.688 111.583 108.800 0.157 0.000 2.488 150 G HA2 0.551 4.517 3.960 0.010 0.000 0.318 150 G HA3 0.551 4.517 3.960 0.010 0.000 0.318 150 G C -2.815 172.245 174.900 0.267 0.000 1.188 150 G CA -1.995 43.212 45.100 0.179 0.000 0.944 150 G HN 0.330 nan 8.290 nan 0.000 0.495 151 P HA 0.146 nan 4.420 nan 0.000 0.265 151 P C -0.406 176.973 177.300 0.132 0.000 1.193 151 P CA 0.203 63.395 63.100 0.154 0.000 0.765 151 P CB 1.115 32.871 31.700 0.094 0.000 0.823 152 R N 1.848 122.395 120.500 0.079 0.000 2.687 152 R HA 0.447 4.793 4.340 0.010 0.000 0.265 152 R C 0.158 176.405 176.300 -0.088 0.000 1.048 152 R CA -0.445 55.638 56.100 -0.029 0.000 0.884 152 R CB 0.925 31.153 30.300 -0.121 0.000 1.258 152 R HN 0.339 nan 8.270 nan 0.000 0.469 153 A N 1.983 124.740 122.820 -0.105 0.000 1.930 153 A HA 0.010 4.336 4.320 0.010 0.000 0.215 153 A C 0.717 178.210 177.584 -0.152 0.000 1.176 153 A CA 0.834 52.811 52.037 -0.101 0.000 0.632 153 A CB -0.229 18.726 19.000 -0.076 0.000 0.819 153 A HN 0.693 nan 8.150 nan 0.000 0.445 154 E N 0.963 121.032 120.200 -0.219 0.000 2.383 154 E HA 0.186 4.542 4.350 0.010 0.000 0.264 154 E C -0.272 176.096 176.600 -0.386 0.000 1.050 154 E CA -0.319 55.923 56.400 -0.264 0.000 0.896 154 E CB 0.430 29.967 29.700 -0.271 0.000 0.982 154 E HN 0.639 nan 8.360 nan 0.000 0.424 155 E N 2.620 122.636 120.200 -0.306 0.000 2.349 155 E HA 0.106 4.462 4.350 0.010 0.000 0.265 155 E C -1.136 175.219 176.600 -0.408 0.000 1.064 155 E CA -0.449 55.751 56.400 -0.333 0.000 0.886 155 E CB 0.560 30.131 29.700 -0.216 0.000 1.036 155 E HN 0.339 nan 8.360 nan 0.000 0.413 156 Y N 0.645 120.632 120.300 -0.523 0.000 2.334 156 Y HA 0.218 4.774 4.550 0.010 0.000 0.328 156 Y C 0.029 175.639 175.900 -0.483 0.000 1.130 156 Y CA -0.600 57.172 58.100 -0.546 0.000 1.163 156 Y CB 1.630 39.544 38.460 -0.910 0.000 1.207 156 Y HN 0.513 nan 8.280 nan 0.000 0.471 157 E N 3.774 123.986 120.200 0.021 0.000 2.101 157 E HA 0.153 4.509 4.350 0.010 0.000 0.260 157 E C -1.440 175.299 176.600 0.231 0.000 0.897 157 E CA -0.643 55.805 56.400 0.080 0.000 0.744 157 E CB 0.967 30.679 29.700 0.019 0.000 1.140 157 E HN 0.434 nan 8.360 nan 0.000 0.419 158 F N 4.329 124.420 119.950 0.235 0.000 2.420 158 F HA 0.343 4.876 4.527 0.011 0.000 0.352 158 F C -1.136 174.729 175.800 0.108 0.000 1.108 158 F CA -0.496 57.658 58.000 0.258 0.000 1.162 158 F CB 0.412 39.607 39.000 0.325 0.000 1.118 158 F HN 0.296 nan 8.300 nan 0.000 0.510 159 L N 6.342 127.059 121.223 -0.844 0.000 2.333 159 L HA 0.395 4.742 4.340 0.010 0.000 0.280 159 L C 0.239 176.444 176.870 -1.108 0.000 1.004 159 L CA -0.859 53.517 54.840 -0.772 0.000 0.820 159 L CB 2.070 43.927 42.059 -0.337 0.000 1.247 159 L HN 0.789 nan 8.230 nan 0.000 0.416 160 T N 0.580 114.642 114.554 -0.819 0.000 2.788 160 T HA 0.426 4.782 4.350 0.010 0.000 0.287 160 T C -2.225 172.314 174.700 -0.269 0.000 1.007 160 T CA -1.414 60.344 62.100 -0.570 0.000 1.005 160 T CB 0.922 69.366 68.868 -0.707 0.000 1.012 160 T HN 0.308 nan 8.240 nan 0.000 0.530 161 P HA 0.191 nan 4.420 nan 0.000 0.288 161 P C -0.389 176.867 177.300 -0.073 0.000 1.291 161 P CA -0.571 62.511 63.100 -0.030 0.000 0.766 161 P CB 0.234 31.972 31.700 0.064 0.000 1.242 162 V N 1.145 121.023 119.914 -0.060 0.000 2.455 162 V HA 0.109 4.235 4.120 0.010 0.000 0.273 162 V C 0.858 176.873 176.094 -0.131 0.000 1.045 162 V CA 0.300 62.541 62.300 -0.099 0.000 0.976 162 V CB -0.171 31.617 31.823 -0.058 0.000 0.993 162 V HN 0.419 nan 8.190 nan 0.000 0.475 163 E N 3.527 123.551 120.200 -0.295 0.000 2.243 163 E HA 0.615 4.971 4.350 0.010 0.000 0.260 163 E C -0.618 175.764 176.600 -0.365 0.000 0.985 163 E CA -0.685 55.497 56.400 -0.364 0.000 0.858 163 E CB 2.248 31.602 29.700 -0.577 0.000 1.210 163 E HN 0.682 nan 8.360 nan 0.000 0.411 164 E N -0.110 119.992 120.200 -0.164 0.000 2.275 164 E HA 0.500 4.856 4.350 0.010 0.000 0.270 164 E C -1.258 175.451 176.600 0.181 0.000 0.882 164 E CA -0.717 55.707 56.400 0.040 0.000 0.758 164 E CB 2.161 31.876 29.700 0.025 0.000 1.195 164 E HN 0.542 nan 8.360 nan 0.000 0.419 165 A N 4.784 127.788 122.820 0.306 0.000 2.498 165 A HA 0.299 4.625 4.320 0.010 0.000 0.239 165 A C -2.127 175.486 177.584 0.048 0.000 1.068 165 A CA -0.905 51.238 52.037 0.176 0.000 0.766 165 A CB -0.235 18.800 19.000 0.060 0.000 1.003 165 A HN 0.340 nan 8.150 nan 0.000 0.497 166 P HA 0.177 nan 4.420 nan 0.000 0.269 166 P C -0.717 176.586 177.300 0.005 0.000 1.215 166 P CA -0.051 63.048 63.100 -0.001 0.000 0.780 166 P CB 0.658 32.353 31.700 -0.007 0.000 0.898 167 K N 0.709 121.116 120.400 0.011 0.000 2.259 167 K HA 0.628 4.954 4.320 0.010 0.000 0.252 167 K C -0.197 176.410 176.600 0.012 0.000 0.936 167 K CA -0.196 56.093 56.287 0.003 0.000 0.810 167 K CB 1.201 33.702 32.500 0.001 0.000 1.143 167 K HN 0.864 nan 8.250 nan 0.000 0.427 171 A N -0.418 122.442 122.820 0.066 0.000 2.195 171 A HA 0.275 4.601 4.320 0.010 0.000 0.210 171 A C 1.201 178.901 177.584 0.193 0.000 1.165 171 A CA 0.153 52.276 52.037 0.144 0.000 0.806 171 A CB -0.131 18.931 19.000 0.104 0.000 0.847 171 A HN 0.178 nan 8.150 nan 0.000 0.482 172 R N -0.464 120.095 120.500 0.097 0.000 2.490 172 R HA 0.489 4.835 4.340 0.010 0.000 0.280 172 R C 0.643 176.976 176.300 0.056 0.000 1.077 172 R CA 1.359 57.510 56.100 0.086 0.000 1.065 172 R CB 0.630 30.949 30.300 0.032 0.000 1.003 172 R HN 0.594 nan 8.270 nan 0.000 0.470 173 G N 0.301 109.146 108.800 0.074 0.000 2.316 173 G HA2 -0.116 3.850 3.960 0.010 0.000 0.349 173 G HA3 -0.116 3.850 3.960 0.010 0.000 0.349 173 G C -1.249 173.666 174.900 0.026 0.000 1.274 173 G CA -0.944 44.155 45.100 -0.002 0.000 1.018 173 G HN 0.520 nan 8.290 nan 0.000 0.486 174 S N -0.270 115.388 115.700 -0.070 0.000 2.554 174 S HA 0.782 5.258 4.470 0.010 0.000 0.278 174 S C -0.995 173.487 174.600 -0.197 0.000 1.242 174 S CA -0.108 58.078 58.200 -0.024 0.000 1.051 174 S CB 0.803 63.993 63.200 -0.016 0.000 0.986 174 S HN 0.490 nan 8.310 nan 0.000 0.502 175 Y N 0.410 120.688 120.300 -0.037 0.000 2.602 175 Y HA 0.606 5.161 4.550 0.009 0.000 0.342 175 Y C 0.352 176.195 175.900 -0.094 0.000 1.029 175 Y CA -0.879 57.192 58.100 -0.049 0.000 1.080 175 Y CB 1.789 40.210 38.460 -0.066 0.000 1.284 175 Y HN 0.663 nan 8.280 nan 0.000 0.485 176 S N 0.726 116.470 115.700 0.073 0.000 2.541 176 S HA 0.849 5.325 4.470 0.010 0.000 0.280 176 S C -1.493 173.063 174.600 -0.073 0.000 1.112 176 S CA -0.632 57.529 58.200 -0.064 0.000 0.925 176 S CB 1.524 64.680 63.200 -0.073 0.000 1.067 176 S HN 0.443 nan 8.310 nan 0.000 0.479 177 I N 1.781 122.155 120.570 -0.326 0.000 2.447 177 I HA 0.402 4.578 4.170 0.010 0.000 0.287 177 I C -0.424 175.581 176.117 -0.186 0.000 1.023 177 I CA -0.357 60.757 61.300 -0.309 0.000 1.083 177 I CB 2.160 39.687 38.000 -0.787 0.000 1.245 177 I HN 0.621 nan 8.210 nan 0.000 0.434 178 K N 4.715 125.129 120.400 0.023 0.000 2.266 178 K HA 0.500 4.827 4.320 0.010 0.000 0.274 178 K C -0.620 175.918 176.600 -0.104 0.000 1.090 178 K CA -0.309 55.973 56.287 -0.009 0.000 0.925 178 K CB 1.003 33.543 32.500 0.066 0.000 1.225 178 K HN 0.525 nan 8.250 nan 0.000 0.458 179 S N 2.681 118.215 115.700 -0.277 0.000 2.554 179 S HA 0.432 4.909 4.470 0.010 0.000 0.278 179 S C -0.217 174.092 174.600 -0.486 0.000 1.242 179 S CA -0.769 57.124 58.200 -0.512 0.000 1.051 179 S CB 1.126 63.734 63.200 -0.987 0.000 0.986 179 S HN 0.457 nan 8.310 nan 0.000 0.502 180 R N 1.353 121.712 120.500 -0.235 0.000 2.514 180 R HA 0.330 4.676 4.340 0.010 0.000 0.296 180 R C -1.782 174.691 176.300 0.287 0.000 1.012 180 R CA -0.475 55.648 56.100 0.038 0.000 0.897 180 R CB 1.560 31.828 30.300 -0.053 0.000 1.184 180 R HN 0.572 nan 8.270 nan 0.000 0.440 181 F N 2.306 122.454 119.950 0.329 0.000 2.385 181 F HA 0.384 4.917 4.527 0.010 0.000 0.360 181 F C 0.201 176.097 175.800 0.160 0.000 1.122 181 F CA 0.266 58.447 58.000 0.302 0.000 1.090 181 F CB 1.452 40.645 39.000 0.321 0.000 1.150 181 F HN 0.392 nan 8.300 nan 0.000 0.472 182 T N 3.272 117.715 114.554 -0.186 0.000 2.645 182 T HA 0.644 5.000 4.350 0.010 0.000 0.273 182 T C -1.441 173.119 174.700 -0.232 0.000 0.960 182 T CA -0.257 61.715 62.100 -0.214 0.000 1.051 182 T CB 1.256 70.029 68.868 -0.159 0.000 1.366 182 T HN 0.702 nan 8.240 nan 0.000 0.536 183 D N -1.029 119.273 120.400 -0.162 0.000 2.825 183 D HA 0.388 5.034 4.640 0.010 0.000 0.327 183 D C 0.342 176.603 176.300 -0.065 0.000 1.277 183 D CA -0.459 53.492 54.000 -0.083 0.000 0.950 183 D CB -0.160 40.670 40.800 0.051 0.000 1.438 183 D HN 0.318 nan 8.370 nan 0.000 0.526 184 D N -0.428 119.953 120.400 -0.032 0.000 2.133 184 D HA -0.140 4.507 4.640 0.010 0.000 0.192 184 D C 0.398 176.684 176.300 -0.023 0.000 1.001 184 D CA 1.321 55.307 54.000 -0.022 0.000 0.844 184 D CB -0.133 40.665 40.800 -0.004 0.000 0.944 184 D HN 0.453 nan 8.370 nan 0.000 0.447 185 D N 0.585 120.975 120.400 -0.016 0.000 2.352 185 D HA 0.003 4.649 4.640 0.010 0.000 0.236 185 D C 0.284 176.562 176.300 -0.037 0.000 1.148 185 D CA 0.014 54.005 54.000 -0.016 0.000 0.844 185 D CB 0.281 41.083 40.800 0.002 0.000 0.933 185 D HN 0.276 nan 8.370 nan 0.000 0.507 186 K N 0.165 120.531 120.400 -0.057 0.000 3.020 186 K HA -0.139 4.187 4.320 0.010 0.000 0.266 186 K C -0.090 176.446 176.600 -0.107 0.000 1.067 186 K CA 0.460 56.701 56.287 -0.077 0.000 0.780 186 K CB -1.985 30.484 32.500 -0.051 0.000 1.220 186 K HN 0.181 nan 8.250 nan 0.000 0.483 187 T N 1.187 115.648 114.554 -0.156 0.000 2.926 187 T HA 0.039 4.395 4.350 0.010 0.000 0.307 187 T C 0.187 174.678 174.700 -0.348 0.000 1.059 187 T CA -0.284 61.679 62.100 -0.228 0.000 1.122 187 T CB 0.894 69.607 68.868 -0.258 0.000 0.972 187 T HN 0.123 nan 8.240 nan 0.000 0.545 188 D N 0.494 120.763 120.400 -0.218 0.000 2.479 188 D HA 0.144 4.790 4.640 0.010 0.000 0.218 188 D C 0.991 177.259 176.300 -0.054 0.000 1.131 188 D CA -0.408 53.524 54.000 -0.114 0.000 0.916 188 D CB 0.197 40.992 40.800 -0.010 0.000 1.022 188 D HN 0.487 nan 8.370 nan 0.000 0.515 189 H N 3.070 122.243 119.070 0.172 0.000 2.363 189 H HA 0.191 4.753 4.556 0.010 0.000 0.301 189 H C 0.334 175.783 175.328 0.202 0.000 1.074 189 H CA 0.645 56.814 56.048 0.201 0.000 1.354 189 H CB 0.507 30.460 29.762 0.319 0.000 1.397 189 H HN 0.322 nan 8.280 nan 0.000 0.516 190 L N 0.012 121.473 121.223 0.397 0.000 2.643 190 L HA 0.224 4.570 4.340 0.010 0.000 0.257 190 L C -1.132 176.091 176.870 0.588 0.000 0.922 190 L CA -0.130 54.950 54.840 0.399 0.000 0.909 190 L CB 2.358 44.580 42.059 0.271 0.000 1.424 190 L HN -0.073 nan 8.230 nan 0.000 0.422 191 S N 2.912 118.917 115.700 0.508 0.000 2.532 191 S HA 0.775 5.251 4.470 0.010 0.000 0.299 191 S C -1.447 173.514 174.600 0.602 0.000 1.105 191 S CA -0.502 57.962 58.200 0.439 0.000 1.018 191 S CB 1.513 64.842 63.200 0.215 0.000 1.021 191 S HN 0.550 nan 8.310 nan 0.000 0.483 192 W N 1.781 123.219 121.300 0.230 0.000 3.075 192 W HA 0.788 5.454 4.660 0.010 0.000 0.334 192 W C -1.362 175.362 176.519 0.341 0.000 1.243 192 W CA -0.802 56.712 57.345 0.282 0.000 1.170 192 W CB 0.804 30.470 29.460 0.343 0.000 1.452 192 W HN 0.537 nan 8.180 nan 0.000 0.572 193 E N 2.404 122.914 120.200 0.516 0.000 2.246 193 E HA 0.433 4.789 4.350 0.010 0.000 0.266 193 E C -1.137 175.767 176.600 0.507 0.000 0.880 193 E CA -0.776 55.819 56.400 0.327 0.000 0.762 193 E CB 1.510 31.292 29.700 0.138 0.000 1.180 193 E HN 0.565 nan 8.360 nan 0.000 0.416 194 W N 2.893 124.296 121.300 0.171 0.000 3.029 194 W HA 0.569 5.234 4.660 0.009 0.000 0.339 194 W C -1.285 175.280 176.519 0.077 0.000 1.198 194 W CA -0.994 56.432 57.345 0.135 0.000 1.148 194 W CB 0.199 29.732 29.460 0.121 0.000 1.451 194 W HN 0.274 nan 8.180 nan 0.000 0.564 195 N N 1.428 120.160 118.700 0.055 0.000 2.384 195 N HA 0.668 5.414 4.740 0.010 0.000 0.301 195 N C -1.648 173.867 175.510 0.007 0.000 1.133 195 N CA -0.693 52.320 53.050 -0.060 0.000 0.853 195 N CB 2.589 41.076 38.487 -0.000 0.000 1.241 195 N HN 0.438 nan 8.380 nan 0.000 0.502 196 L N 0.608 121.831 121.223 -0.001 0.000 2.439 196 L HA 0.456 4.803 4.340 0.010 0.000 0.270 196 L C -0.914 176.049 176.870 0.155 0.000 0.972 196 L CA -0.141 54.763 54.840 0.106 0.000 0.836 196 L CB 1.837 43.876 42.059 -0.033 0.000 1.255 196 L HN 0.456 nan 8.230 nan 0.000 0.404 197 T N 6.257 120.906 114.554 0.159 0.000 2.772 197 T HA 0.553 4.909 4.350 0.010 0.000 0.288 197 T C -0.226 174.542 174.700 0.114 0.000 0.994 197 T CA -0.289 61.902 62.100 0.152 0.000 0.951 197 T CB 0.721 69.655 68.868 0.111 0.000 0.933 197 T HN 0.278 nan 8.240 nan 0.000 0.447 198 I N 4.323 124.976 120.570 0.137 0.000 2.312 198 I HA 0.386 4.562 4.170 0.010 0.000 0.291 198 I C 0.560 176.687 176.117 0.018 0.000 1.031 198 I CA -0.388 60.939 61.300 0.044 0.000 1.293 198 I CB 0.621 38.659 38.000 0.063 0.000 1.403 198 I HN 0.472 nan 8.210 nan 0.000 0.484 199 K N 4.599 124.962 120.400 -0.061 0.000 2.306 199 K HA 0.372 4.698 4.320 0.010 0.000 0.236 199 K C 0.784 177.310 176.600 -0.124 0.000 1.013 199 K CA -0.887 55.361 56.287 -0.065 0.000 0.857 199 K CB 2.544 35.017 32.500 -0.045 0.000 1.214 199 K HN 0.313 nan 8.250 nan 0.000 0.449 200 K N 0.439 120.787 120.400 -0.086 0.000 2.057 200 K HA -0.072 4.254 4.320 0.010 0.000 0.206 200 K C -0.232 176.284 176.600 -0.140 0.000 1.050 200 K CA 1.555 57.788 56.287 -0.091 0.000 0.935 200 K CB 0.293 32.767 32.500 -0.044 0.000 0.715 200 K HN 0.454 nan 8.250 nan 0.000 0.439 201 D N -2.765 117.557 120.400 -0.130 0.000 2.552 201 D HA 0.074 4.720 4.640 0.010 0.000 0.239 201 D C 0.149 176.377 176.300 -0.121 0.000 1.139 201 D CA -0.557 53.364 54.000 -0.131 0.000 0.914 201 D CB 0.650 41.449 40.800 -0.002 0.000 1.461 201 D HN 0.023 nan 8.370 nan 0.000 0.462 202 W N 1.091 122.407 121.300 0.026 0.000 2.358 202 W HA -0.029 4.634 4.660 0.005 0.000 0.303 202 W C 1.374 177.911 176.519 0.030 0.000 1.208 202 W CA 0.611 57.973 57.345 0.028 0.000 1.274 202 W CB -0.039 29.434 29.460 0.022 0.000 1.138 202 W HN 0.357 nan 8.180 nan 0.000 0.515 203 K N 0.000 120.549 120.400 0.249 0.000 2.780 203 K HA 0.000 4.326 4.320 0.010 0.000 0.191 203 K CA 0.000 56.377 56.287 0.151 0.000 0.838 203 K CB 0.000 32.559 32.500 0.098 0.000 1.064 203 K HN 0.000 nan 8.250 nan 0.000 0.543