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 3p69_1_B DATA FIRST_RESID 29 DATA SEQUENCE EDLPAYEEAE ITKVGAYHRF YSGDKDAITG ENIVAEKELD RTNNIDSEHG DATA SEQUENCE VATAVFTIPA AGGKFTEAER AKVSLSNLVV YVNVSTAARV TPLDGSPKFG DATA SEQUENCE VPADWTREHK YSVXAADGTK KIWTVKVTLN K 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 29 E HA 0.000 nan 4.350 nan 0.000 0.291 29 E C 0.000 176.607 176.600 0.012 0.000 1.382 29 E CA 0.000 56.404 56.400 0.007 0.000 0.976 29 E CB 0.000 29.703 29.700 0.005 0.000 0.812 30 D N 3.120 123.527 120.400 0.011 0.000 2.253 30 D HA 0.311 4.949 4.640 -0.002 0.000 0.249 30 D C 0.343 176.654 176.300 0.018 0.000 1.049 30 D CA -0.347 53.664 54.000 0.019 0.000 0.929 30 D CB 1.197 42.006 40.800 0.016 0.000 1.176 30 D HN 0.352 nan 8.370 nan 0.000 0.437 31 L N 2.245 123.495 121.223 0.044 0.000 2.483 31 L HA 0.092 4.431 4.340 -0.002 0.000 0.275 31 L C -1.393 175.456 176.870 -0.036 0.000 1.220 31 L CA -1.137 53.739 54.840 0.059 0.000 0.833 31 L CB -0.266 41.910 42.059 0.195 0.000 1.102 31 L HN 0.232 nan 8.230 nan 0.000 0.490 32 P HA 0.145 nan 4.420 nan 0.000 0.274 32 P C -0.989 176.051 177.300 -0.433 0.000 1.260 32 P CA -0.597 62.338 63.100 -0.274 0.000 0.793 32 P CB 0.511 32.023 31.700 -0.313 0.000 1.048 33 A N 0.211 122.842 122.820 -0.315 0.000 2.409 33 A HA 0.239 4.558 4.320 -0.002 0.000 0.262 33 A C -0.143 177.219 177.584 -0.371 0.000 1.113 33 A CA -0.197 51.705 52.037 -0.226 0.000 0.790 33 A CB -0.500 18.445 19.000 -0.092 0.000 1.046 33 A HN 0.555 nan 8.150 nan 0.000 0.496 34 Y N 0.445 120.755 120.300 0.017 0.000 2.467 34 Y HA 0.101 4.649 4.550 -0.004 0.000 0.250 34 Y C 1.900 177.815 175.900 0.026 0.000 1.155 34 Y CA 0.457 58.568 58.100 0.019 0.000 1.249 34 Y CB 0.609 39.079 38.460 0.017 0.000 1.146 34 Y HN 0.781 nan 8.280 nan 0.000 0.524 35 E N 0.807 121.084 120.200 0.128 0.000 2.463 35 E HA 0.030 4.378 4.350 -0.002 0.000 0.193 35 E C -0.712 175.937 176.600 0.082 0.000 1.041 35 E CA 0.103 56.565 56.400 0.104 0.000 0.879 35 E CB -0.171 29.582 29.700 0.089 0.000 0.997 35 E HN 0.421 nan 8.360 nan 0.000 0.478 36 E N 0.783 121.020 120.200 0.063 0.000 2.259 36 E HA 0.419 4.767 4.350 -0.002 0.000 0.281 36 E C -0.626 176.026 176.600 0.088 0.000 1.037 36 E CA -0.122 56.318 56.400 0.067 0.000 0.854 36 E CB 1.325 31.045 29.700 0.034 0.000 1.051 36 E HN 0.269 nan 8.360 nan 0.000 0.409 37 A N 4.389 127.291 122.820 0.138 0.000 3.105 37 A HA 0.152 4.471 4.320 -0.002 0.000 0.297 37 A C -0.410 177.354 177.584 0.301 0.000 0.977 37 A CA -0.576 51.572 52.037 0.184 0.000 1.020 37 A CB 0.297 19.422 19.000 0.207 0.000 1.098 37 A HN 0.411 nan 8.150 nan 0.000 0.497 38 E N 0.083 120.375 120.200 0.153 0.000 2.222 38 E HA 0.475 4.823 4.350 -0.002 0.000 0.272 38 E C -0.705 175.647 176.600 -0.412 0.000 0.982 38 E CA -0.447 56.001 56.400 0.079 0.000 0.842 38 E CB 1.982 31.744 29.700 0.103 0.000 1.144 38 E HN 0.485 nan 8.360 nan 0.000 0.397 39 I N 1.544 121.457 120.570 -1.095 0.000 2.331 39 I HA 0.066 4.235 4.170 -0.002 0.000 0.292 39 I C 1.327 177.114 176.117 -0.549 0.000 0.998 39 I CA 0.017 60.734 61.300 -0.972 0.000 1.267 39 I CB 1.159 38.369 38.000 -1.316 0.000 1.386 39 I HN 0.565 nan 8.210 nan 0.000 0.476 40 T N 1.682 116.041 114.554 -0.326 0.000 2.985 40 T HA 0.241 4.590 4.350 -0.002 0.000 0.254 40 T C 0.358 174.971 174.700 -0.146 0.000 1.021 40 T CA -0.126 61.866 62.100 -0.179 0.000 0.957 40 T CB 0.390 69.183 68.868 -0.126 0.000 1.047 40 T HN 0.525 nan 8.240 nan 0.000 0.511 41 K N 0.594 120.885 120.400 -0.181 0.000 2.557 41 K HA 0.564 4.883 4.320 -0.002 0.000 0.261 41 K C -2.313 174.197 176.600 -0.151 0.000 0.932 41 K CA -0.714 55.496 56.287 -0.128 0.000 0.829 41 K CB 2.750 35.192 32.500 -0.097 0.000 1.358 41 K HN -0.012 nan 8.250 nan 0.000 0.430 42 V N 2.260 122.124 119.914 -0.083 0.000 2.443 42 V HA 0.629 4.747 4.120 -0.002 0.000 0.293 42 V C 0.206 176.380 176.094 0.134 0.000 1.021 42 V CA -0.597 61.678 62.300 -0.041 0.000 0.848 42 V CB 1.301 33.105 31.823 -0.031 0.000 0.998 42 V HN 0.871 nan 8.190 nan 0.000 0.424 43 G N 2.831 111.708 108.800 0.128 0.000 2.537 43 G HA2 0.904 4.863 3.960 -0.002 0.000 0.308 43 G HA3 0.904 4.863 3.960 -0.002 0.000 0.308 43 G C -1.023 173.822 174.900 -0.091 0.000 1.237 43 G CA -0.394 44.808 45.100 0.170 0.000 0.968 43 G HN 1.141 nan 8.290 nan 0.000 0.481 44 A N -0.363 122.148 122.820 -0.516 0.000 2.549 44 A HA 0.797 5.115 4.320 -0.002 0.000 0.297 44 A C -2.004 175.290 177.584 -0.483 0.000 1.061 44 A CA -0.595 51.028 52.037 -0.690 0.000 0.690 44 A CB 1.388 19.418 19.000 -1.617 0.000 1.287 44 A HN 0.630 nan 8.150 nan 0.000 0.402 45 Y N -0.179 119.998 120.300 -0.205 0.000 2.499 45 Y HA 0.537 5.087 4.550 -0.000 0.000 0.347 45 Y C -0.013 175.891 175.900 0.006 0.000 0.987 45 Y CA -0.471 57.595 58.100 -0.056 0.000 1.044 45 Y CB 2.014 40.517 38.460 0.071 0.000 1.245 45 Y HN 0.872 nan 8.280 nan 0.000 0.461 46 H N 2.728 121.865 119.070 0.111 0.000 2.594 46 H HA 0.449 5.004 4.556 -0.001 0.000 0.304 46 H C -0.626 174.908 175.328 0.344 0.000 1.068 46 H CA -0.703 55.458 56.048 0.188 0.000 1.308 46 H CB 0.637 30.517 29.762 0.197 0.000 1.409 46 H HN 0.615 nan 8.280 nan 0.000 0.460 47 R N 5.285 125.692 120.500 -0.156 0.000 2.312 47 R HA 0.416 4.755 4.340 -0.002 0.000 0.311 47 R C -1.407 174.776 176.300 -0.196 0.000 1.004 47 R CA -0.567 55.452 56.100 -0.136 0.000 0.902 47 R CB 0.367 30.589 30.300 -0.131 0.000 1.073 47 R HN 0.574 nan 8.270 nan 0.000 0.457 48 F N 1.116 120.887 119.950 -0.299 0.000 2.713 48 F HA 0.386 4.913 4.527 -0.000 0.000 0.311 48 F C -1.960 173.765 175.800 -0.125 0.000 1.141 48 F CA -1.578 56.287 58.000 -0.224 0.000 0.939 48 F CB 0.487 39.437 39.000 -0.083 0.000 1.325 48 F HN 0.235 nan 8.300 nan 0.000 0.453 49 Y N 1.555 121.914 120.300 0.099 0.000 2.402 49 Y HA 0.312 4.860 4.550 -0.003 0.000 0.333 49 Y C 1.741 177.708 175.900 0.111 0.000 1.076 49 Y CA 0.309 58.422 58.100 0.021 0.000 1.299 49 Y CB 1.445 39.937 38.460 0.053 0.000 1.197 49 Y HN 0.801 nan 8.280 nan 0.000 0.517 50 S N 1.118 116.909 115.700 0.151 0.000 2.481 50 S HA 0.103 4.572 4.470 -0.002 0.000 0.231 50 S C 1.721 176.439 174.600 0.198 0.000 0.996 50 S CA 0.639 58.949 58.200 0.183 0.000 0.942 50 S CB -0.304 62.927 63.200 0.051 0.000 0.768 50 S HN 1.217 nan 8.310 nan 0.000 0.520 51 G N 0.665 109.555 108.800 0.151 0.000 2.232 51 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.226 51 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.226 51 G C -0.431 174.493 174.900 0.041 0.000 0.996 51 G CA 0.027 45.180 45.100 0.089 0.000 0.626 51 G HN 0.550 nan 8.290 nan 0.000 0.509 52 D N 1.209 121.635 120.400 0.044 0.000 2.255 52 D HA 0.591 5.230 4.640 -0.002 0.000 0.249 52 D C 0.330 176.629 176.300 -0.001 0.000 1.078 52 D CA 0.329 54.342 54.000 0.021 0.000 0.896 52 D CB 1.411 42.227 40.800 0.027 0.000 1.194 52 D HN 0.323 nan 8.370 nan 0.000 0.429 53 K N 0.680 121.074 120.400 -0.011 0.000 2.371 53 K HA 0.233 4.552 4.320 -0.002 0.000 0.251 53 K C -0.941 175.651 176.600 -0.014 0.000 0.934 53 K CA -0.823 55.449 56.287 -0.024 0.000 0.798 53 K CB 2.079 34.556 32.500 -0.038 0.000 1.204 53 K HN 0.243 nan 8.250 nan 0.000 0.427 54 D N 1.286 121.678 120.400 -0.014 0.000 2.383 54 D HA 0.098 4.737 4.640 -0.002 0.000 0.252 54 D C 0.798 177.092 176.300 -0.010 0.000 1.166 54 D CA 0.109 54.104 54.000 -0.009 0.000 0.879 54 D CB 1.171 41.967 40.800 -0.007 0.000 1.164 54 D HN 0.582 nan 8.370 nan 0.000 0.462 55 A N 4.372 127.188 122.820 -0.007 0.000 2.070 55 A HA -0.108 4.210 4.320 -0.002 0.000 0.220 55 A C 1.653 179.232 177.584 -0.007 0.000 1.159 55 A CA 0.925 52.958 52.037 -0.007 0.000 0.656 55 A CB -0.323 18.674 19.000 -0.004 0.000 0.800 55 A HN 0.670 nan 8.150 nan 0.000 0.453 56 I N -0.967 119.599 120.570 -0.007 0.000 2.947 56 I HA -0.051 4.118 4.170 -0.002 0.000 0.263 56 I C 2.549 178.661 176.117 -0.007 0.000 1.130 56 I CA 1.963 63.259 61.300 -0.006 0.000 1.448 56 I CB -1.631 36.367 38.000 -0.005 0.000 1.222 56 I HN 0.451 nan 8.210 nan 0.000 0.453 57 T N -1.465 113.085 114.554 -0.007 0.000 3.067 57 T HA 0.165 4.514 4.350 -0.002 0.000 0.261 57 T C 1.708 176.401 174.700 -0.012 0.000 1.110 57 T CA 0.952 63.047 62.100 -0.008 0.000 1.113 57 T CB 0.031 68.896 68.868 -0.005 0.000 0.917 57 T HN 0.490 nan 8.240 nan 0.000 0.499 58 G N 1.178 109.969 108.800 -0.016 0.000 2.184 58 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.264 58 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.264 58 G C -0.060 174.819 174.900 -0.034 0.000 0.975 58 G CA 0.170 45.255 45.100 -0.024 0.000 0.642 58 G HN 0.604 nan 8.290 nan 0.000 0.536 59 E N 1.219 121.405 120.200 -0.024 0.000 2.384 59 E HA 0.104 4.452 4.350 -0.002 0.000 0.266 59 E C 0.518 177.095 176.600 -0.038 0.000 1.012 59 E CA -0.204 56.182 56.400 -0.023 0.000 0.901 59 E CB 0.295 29.996 29.700 0.002 0.000 0.967 59 E HN 0.437 nan 8.360 nan 0.000 0.435 60 N N 2.642 121.294 118.700 -0.081 0.000 2.497 60 N HA 0.108 4.847 4.740 -0.002 0.000 0.271 60 N C 0.052 175.597 175.510 0.059 0.000 1.142 60 N CA -0.099 52.879 53.050 -0.120 0.000 0.965 60 N CB 0.807 38.972 38.487 -0.538 0.000 1.077 60 N HN 0.281 nan 8.380 nan 0.000 0.462 61 I N 2.587 123.196 120.570 0.065 0.000 2.471 61 I HA 0.006 4.175 4.170 -0.002 0.000 0.286 61 I C 0.190 176.372 176.117 0.109 0.000 1.079 61 I CA -0.347 60.993 61.300 0.067 0.000 1.398 61 I CB 0.749 38.761 38.000 0.020 0.000 1.403 61 I HN 0.052 nan 8.210 nan 0.000 0.530 62 V N 6.878 126.814 119.914 0.036 0.000 2.432 62 V HA 0.602 4.720 4.120 -0.002 0.000 0.275 62 V C 0.515 176.469 176.094 -0.233 0.000 1.043 62 V CA -0.379 61.850 62.300 -0.117 0.000 0.925 62 V CB 1.022 32.757 31.823 -0.148 0.000 0.985 62 V HN 0.861 nan 8.190 nan 0.000 0.466 63 A N 4.470 127.006 122.820 -0.473 0.000 2.346 63 A HA 0.913 5.231 4.320 -0.002 0.000 0.313 63 A C -0.513 176.754 177.584 -0.528 0.000 1.140 63 A CA -0.689 51.017 52.037 -0.552 0.000 0.826 63 A CB 1.582 20.089 19.000 -0.821 0.000 1.332 63 A HN 0.784 nan 8.150 nan 0.000 0.457 64 E N -0.349 119.725 120.200 -0.210 0.000 2.308 64 E HA 0.453 4.801 4.350 -0.002 0.000 0.275 64 E C -1.584 175.175 176.600 0.265 0.000 0.890 64 E CA -0.734 55.716 56.400 0.083 0.000 0.754 64 E CB 2.189 31.938 29.700 0.081 0.000 1.207 64 E HN 0.431 nan 8.360 nan 0.000 0.426 65 K N 2.383 122.976 120.400 0.321 0.000 2.358 65 K HA 0.184 4.503 4.320 -0.002 0.000 0.260 65 K C -0.974 175.480 176.600 -0.242 0.000 0.956 65 K CA -0.504 55.773 56.287 -0.018 0.000 0.834 65 K CB 1.363 33.572 32.500 -0.485 0.000 1.102 65 K HN 0.400 nan 8.250 nan 0.000 0.431 66 E N 5.276 125.184 120.200 -0.487 0.000 2.324 66 E HA 0.082 4.431 4.350 -0.002 0.000 0.271 66 E C -0.598 175.681 176.600 -0.534 0.000 1.028 66 E CA -0.264 55.561 56.400 -0.958 0.000 0.890 66 E CB 0.521 29.765 29.700 -0.761 0.000 1.004 66 E HN 0.562 nan 8.360 nan 0.000 0.431 67 L N 3.637 124.576 121.223 -0.472 0.000 2.418 67 L HA 0.194 4.533 4.340 -0.002 0.000 0.265 67 L C 0.360 177.194 176.870 -0.060 0.000 1.143 67 L CA -0.813 53.898 54.840 -0.215 0.000 0.809 67 L CB 0.689 42.644 42.059 -0.173 0.000 1.124 67 L HN 0.519 nan 8.230 nan 0.000 0.456 68 D N 2.103 122.512 120.400 0.015 0.000 2.414 68 D HA 0.204 4.843 4.640 -0.002 0.000 0.242 68 D C -0.018 176.358 176.300 0.126 0.000 1.129 68 D CA 0.208 54.232 54.000 0.040 0.000 0.885 68 D CB 1.040 41.850 40.800 0.017 0.000 1.198 68 D HN 0.410 nan 8.370 nan 0.000 0.437 69 R N -0.351 120.186 120.500 0.063 0.000 2.771 69 R HA 0.593 4.932 4.340 -0.002 0.000 0.274 69 R C -1.246 174.993 176.300 -0.102 0.000 0.987 69 R CA -0.703 55.385 56.100 -0.021 0.000 0.908 69 R CB 1.765 32.131 30.300 0.110 0.000 1.213 69 R HN 0.465 nan 8.270 nan 0.000 0.468 70 T N -0.422 114.009 114.554 -0.205 0.000 2.893 70 T HA 0.488 4.837 4.350 -0.002 0.000 0.291 70 T C -0.713 173.868 174.700 -0.198 0.000 1.028 70 T CA -0.835 61.172 62.100 -0.155 0.000 0.995 70 T CB 1.492 70.288 68.868 -0.121 0.000 1.051 70 T HN 0.716 nan 8.240 nan 0.000 0.470 71 N N 2.023 120.650 118.700 -0.121 0.000 2.238 71 N HA 0.394 5.133 4.740 -0.002 0.000 0.302 71 N C -1.433 174.046 175.510 -0.051 0.000 1.072 71 N CA -0.882 52.108 53.050 -0.099 0.000 0.792 71 N CB 1.583 40.028 38.487 -0.070 0.000 1.425 71 N HN 0.623 nan 8.380 nan 0.000 0.478 72 N N 3.395 122.080 118.700 -0.026 0.000 2.623 72 N HA 0.227 4.966 4.740 -0.002 0.000 0.256 72 N C -1.401 174.146 175.510 0.062 0.000 1.045 72 N CA -0.377 52.680 53.050 0.013 0.000 0.863 72 N CB 0.587 39.080 38.487 0.009 0.000 1.182 72 N HN 0.494 nan 8.380 nan 0.000 0.523 73 I N 2.102 122.719 120.570 0.079 0.000 2.291 73 I HA 0.152 4.321 4.170 -0.002 0.000 0.292 73 I C 0.380 176.606 176.117 0.181 0.000 1.064 73 I CA -0.449 60.946 61.300 0.157 0.000 1.269 73 I CB 0.652 38.725 38.000 0.121 0.000 1.418 73 I HN 0.352 nan 8.210 nan 0.000 0.485 74 D N 4.565 125.095 120.400 0.216 0.000 2.479 74 D HA 0.097 4.736 4.640 -0.002 0.000 0.218 74 D C 1.086 177.456 176.300 0.117 0.000 1.131 74 D CA 0.089 54.183 54.000 0.157 0.000 0.916 74 D CB 1.097 41.994 40.800 0.162 0.000 1.022 74 D HN 0.479 nan 8.370 nan 0.000 0.515 75 S N 3.214 118.991 115.700 0.128 0.000 2.348 75 S HA -0.160 4.308 4.470 -0.002 0.000 0.221 75 S C 1.565 176.076 174.600 -0.148 0.000 1.033 75 S CA 1.006 59.267 58.200 0.101 0.000 1.010 75 S CB -0.002 63.289 63.200 0.151 0.000 0.891 75 S HN 0.476 nan 8.310 nan 0.000 0.442 76 E N 0.498 120.592 120.200 -0.177 0.000 2.130 76 E HA -0.163 4.185 4.350 -0.002 0.000 0.196 76 E C 1.549 177.858 176.600 -0.486 0.000 0.998 76 E CA 1.494 57.692 56.400 -0.336 0.000 0.806 76 E CB -0.504 28.946 29.700 -0.417 0.000 0.738 76 E HN 0.777 nan 8.360 nan 0.000 0.459 77 H N -1.185 117.786 119.070 -0.164 0.000 2.551 77 H HA 0.277 4.832 4.556 -0.002 0.000 0.271 77 H C 0.801 175.929 175.328 -0.333 0.000 0.984 77 H CA 0.293 56.229 56.048 -0.187 0.000 1.164 77 H CB 0.656 30.357 29.762 -0.101 0.000 1.437 77 H HN 0.227 nan 8.280 nan 0.000 0.550 78 G N 1.308 109.768 108.800 -0.566 0.000 2.350 78 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.298 78 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.298 78 G C -0.449 174.143 174.900 -0.515 0.000 1.037 78 G CA 0.457 44.774 45.100 -1.306 0.000 1.074 78 G HN 0.254 nan 8.290 nan 0.000 0.511 79 V N -0.162 119.708 119.914 -0.073 0.000 2.444 79 V HA 0.810 4.928 4.120 -0.002 0.000 0.294 79 V C 0.370 176.712 176.094 0.414 0.000 1.022 79 V CA -0.352 62.086 62.300 0.229 0.000 0.850 79 V CB 1.821 33.724 31.823 0.133 0.000 0.992 79 V HN 1.299 nan 8.190 nan 0.000 0.426 80 A N 3.413 126.511 122.820 0.463 0.000 2.285 80 A HA 0.785 5.104 4.320 -0.002 0.000 0.310 80 A C -0.009 177.687 177.584 0.187 0.000 1.266 80 A CA -0.402 51.820 52.037 0.309 0.000 0.832 80 A CB 0.866 19.996 19.000 0.216 0.000 1.163 80 A HN 0.683 nan 8.150 nan 0.000 0.499 81 T N 1.810 116.428 114.554 0.108 0.000 2.824 81 T HA 0.720 5.069 4.350 -0.002 0.000 0.280 81 T C -0.076 174.593 174.700 -0.052 0.000 0.995 81 T CA 0.030 62.157 62.100 0.045 0.000 1.009 81 T CB 1.557 70.447 68.868 0.038 0.000 0.955 81 T HN 1.202 nan 8.240 nan 0.000 0.452 82 A N 2.407 125.147 122.820 -0.133 0.000 2.449 82 A HA 0.777 5.096 4.320 -0.002 0.000 0.302 82 A C -1.067 176.204 177.584 -0.523 0.000 1.048 82 A CA -0.668 51.133 52.037 -0.393 0.000 0.708 82 A CB 1.471 20.159 19.000 -0.519 0.000 1.274 82 A HN 0.648 nan 8.150 nan 0.000 0.410 83 V N 2.399 121.949 119.914 -0.607 0.000 2.409 83 V HA 0.533 4.651 4.120 -0.002 0.000 0.291 83 V C -1.148 174.577 176.094 -0.615 0.000 1.020 83 V CA -0.229 61.806 62.300 -0.440 0.000 0.848 83 V CB 0.699 32.401 31.823 -0.201 0.000 0.990 83 V HN 0.686 nan 8.190 nan 0.000 0.430 84 F N 2.429 122.368 119.950 -0.020 0.000 2.450 84 F HA 0.743 5.269 4.527 -0.002 0.000 0.332 84 F C 0.728 176.517 175.800 -0.018 0.000 1.093 84 F CA -0.588 57.393 58.000 -0.032 0.000 1.003 84 F CB 2.167 41.142 39.000 -0.042 0.000 1.151 84 F HN 0.519 nan 8.300 nan 0.000 0.474 85 T N -0.220 114.430 114.554 0.160 0.000 2.908 85 T HA 0.727 5.075 4.350 -0.002 0.000 0.290 85 T C -0.557 174.197 174.700 0.090 0.000 1.034 85 T CA -0.809 61.346 62.100 0.092 0.000 1.010 85 T CB 1.407 70.303 68.868 0.046 0.000 1.068 85 T HN 0.384 nan 8.240 nan 0.000 0.481 86 I N 3.221 123.840 120.570 0.081 0.000 2.396 86 I HA 0.295 4.463 4.170 -0.002 0.000 0.289 86 I C -2.041 174.149 176.117 0.122 0.000 1.056 86 I CA -2.095 59.271 61.300 0.110 0.000 1.365 86 I CB 0.549 38.614 38.000 0.108 0.000 1.407 86 I HN 0.456 nan 8.210 nan 0.000 0.509 87 P HA 0.127 nan 4.420 nan 0.000 0.270 87 P C -0.363 177.067 177.300 0.217 0.000 1.223 87 P CA -0.421 62.750 63.100 0.119 0.000 0.785 87 P CB 0.522 32.233 31.700 0.017 0.000 0.923 88 A N 1.667 124.565 122.820 0.130 0.000 2.507 88 A HA 0.419 4.737 4.320 -0.002 0.000 0.235 88 A C 0.608 178.292 177.584 0.167 0.000 1.070 88 A CA 0.156 52.255 52.037 0.105 0.000 0.768 88 A CB -0.653 18.383 19.000 0.060 0.000 1.011 88 A HN 0.642 nan 8.150 nan 0.000 0.502 89 A N 0.485 123.346 122.820 0.068 0.000 2.483 89 A HA 0.563 4.881 4.320 -0.002 0.000 0.238 89 A C 0.754 178.397 177.584 0.099 0.000 1.070 89 A CA 0.610 52.669 52.037 0.037 0.000 0.770 89 A CB -0.190 18.764 19.000 -0.076 0.000 1.008 89 A HN 2.530 nan 8.150 nan 0.000 0.497 90 G N -0.500 108.385 108.800 0.141 0.000 2.443 90 G HA2 0.633 4.592 3.960 -0.002 0.000 0.303 90 G HA3 0.633 4.592 3.960 -0.002 0.000 0.303 90 G C 0.286 175.283 174.900 0.161 0.000 1.613 90 G CA 0.532 45.707 45.100 0.124 0.000 0.879 90 G HN 2.466 nan 8.290 nan 0.000 0.632 91 G N 1.561 110.434 108.800 0.121 0.000 2.591 91 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.298 91 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.298 91 G C 1.184 176.186 174.900 0.169 0.000 1.195 91 G CA 0.898 46.078 45.100 0.134 0.000 0.989 91 G HN 1.076 nan 8.290 nan 0.000 0.551 92 K N 0.035 120.580 120.400 0.242 0.000 2.432 92 K HA 0.132 4.451 4.320 -0.002 0.000 0.196 92 K C 1.130 177.970 176.600 0.400 0.000 1.038 92 K CA 0.286 56.770 56.287 0.328 0.000 0.986 92 K CB -0.119 32.608 32.500 0.379 0.000 0.782 92 K HN 0.314 nan 8.250 nan 0.000 0.485 93 F N 3.351 123.395 119.950 0.155 0.000 2.605 93 F HA 0.043 4.569 4.527 -0.002 0.000 0.352 93 F C 0.561 176.323 175.800 -0.064 0.000 1.236 93 F CA -0.768 57.212 58.000 -0.032 0.000 1.267 93 F CB -0.419 38.599 39.000 0.030 0.000 1.632 93 F HN -0.113 nan 8.300 nan 0.000 0.639 94 T N -0.017 114.399 114.554 -0.230 0.000 2.726 94 T HA 0.094 4.442 4.350 -0.002 0.000 0.294 94 T C 1.335 175.807 174.700 -0.379 0.000 1.013 94 T CA -0.598 61.372 62.100 -0.217 0.000 0.996 94 T CB 0.858 69.655 68.868 -0.119 0.000 1.016 94 T HN 0.387 nan 8.240 nan 0.000 0.529 95 E N 0.613 120.669 120.200 -0.241 0.000 2.085 95 E HA -0.134 4.214 4.350 -0.002 0.000 0.194 95 E C 2.456 178.905 176.600 -0.252 0.000 0.994 95 E CA 1.644 57.904 56.400 -0.234 0.000 0.801 95 E CB -1.000 28.620 29.700 -0.133 0.000 0.743 95 E HN 0.813 nan 8.360 nan 0.000 0.453 96 A N 1.416 124.116 122.820 -0.200 0.000 1.902 96 A HA -0.187 4.131 4.320 -0.002 0.000 0.217 96 A C 2.047 179.491 177.584 -0.233 0.000 1.181 96 A CA 1.405 53.343 52.037 -0.164 0.000 0.623 96 A CB -0.285 18.655 19.000 -0.099 0.000 0.818 96 A HN 0.074 nan 8.150 nan 0.000 0.443 97 E N -0.014 119.971 120.200 -0.357 0.000 2.106 97 E HA -0.137 4.212 4.350 -0.002 0.000 0.192 97 E C 2.205 178.408 176.600 -0.660 0.000 0.984 97 E CA 0.823 56.936 56.400 -0.479 0.000 0.806 97 E CB -0.346 28.936 29.700 -0.696 0.000 0.750 97 E HN 0.622 nan 8.360 nan 0.000 0.458 98 R N 0.453 120.454 120.500 -0.831 0.000 2.105 98 R HA -0.081 4.258 4.340 -0.002 0.000 0.239 98 R C 2.201 178.292 176.300 -0.348 0.000 1.135 98 R CA 1.274 56.970 56.100 -0.673 0.000 0.967 98 R CB -0.315 29.675 30.300 -0.517 0.000 0.861 98 R HN 0.064 nan 8.270 nan 0.000 0.442 99 A N 1.020 123.680 122.820 -0.267 0.000 2.119 99 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 99 A C 1.580 179.087 177.584 -0.128 0.000 1.153 99 A CA 1.043 52.987 52.037 -0.156 0.000 0.692 99 A CB -0.037 18.893 19.000 -0.117 0.000 0.799 99 A HN 0.199 nan 8.150 nan 0.000 0.458 100 K N -0.434 119.863 120.400 -0.173 0.000 2.393 100 K HA 0.181 4.500 4.320 -0.002 0.000 0.193 100 K C -0.226 176.315 176.600 -0.099 0.000 1.026 100 K CA -0.127 56.114 56.287 -0.076 0.000 1.064 100 K CB 0.462 32.975 32.500 0.021 0.000 0.833 100 K HN 0.247 nan 8.250 nan 0.000 0.521 101 V N 1.982 121.711 119.914 -0.308 0.000 2.493 101 V HA -0.012 4.107 4.120 -0.002 0.000 0.292 101 V C 0.183 176.273 176.094 -0.005 0.000 1.016 101 V CA 0.148 62.307 62.300 -0.236 0.000 1.097 101 V CB 0.813 32.512 31.823 -0.206 0.000 0.947 101 V HN 0.092 nan 8.190 nan 0.000 0.479 102 S N 3.970 119.730 115.700 0.100 0.000 2.547 102 S HA 0.477 4.946 4.470 -0.002 0.000 0.281 102 S C 0.271 174.957 174.600 0.143 0.000 1.118 102 S CA -0.730 57.534 58.200 0.107 0.000 0.947 102 S CB 1.638 64.902 63.200 0.106 0.000 1.053 102 S HN 0.578 nan 8.310 nan 0.000 0.482 103 L N 4.643 125.952 121.223 0.144 0.000 2.191 103 L HA 0.104 4.443 4.340 -0.002 0.000 0.212 103 L C 2.060 179.065 176.870 0.225 0.000 1.103 103 L CA 1.959 56.916 54.840 0.196 0.000 0.769 103 L CB -0.779 41.391 42.059 0.184 0.000 0.908 103 L HN 0.745 nan 8.230 nan 0.000 0.438 104 S N -0.692 115.105 115.700 0.162 0.000 2.515 104 S HA -0.029 4.439 4.470 -0.002 0.000 0.231 104 S C 0.862 175.543 174.600 0.135 0.000 0.987 104 S CA 0.802 59.082 58.200 0.133 0.000 0.936 104 S CB -0.382 62.873 63.200 0.092 0.000 0.766 104 S HN 0.547 nan 8.310 nan 0.000 0.528 105 N N 0.412 119.209 118.700 0.162 0.000 2.673 105 N HA 0.346 5.084 4.740 -0.002 0.000 0.265 105 N C -1.637 173.979 175.510 0.176 0.000 1.709 105 N CA -0.128 53.011 53.050 0.148 0.000 0.792 105 N CB 0.379 38.935 38.487 0.115 0.000 1.286 105 N HN 0.029 nan 8.380 nan 0.000 0.506 106 L N 0.917 122.275 121.223 0.225 0.000 2.329 106 L HA 0.631 4.970 4.340 -0.002 0.000 0.279 106 L C -0.804 176.145 176.870 0.132 0.000 1.014 106 L CA -0.886 54.053 54.840 0.166 0.000 0.814 106 L CB 1.890 44.035 42.059 0.143 0.000 1.257 106 L HN -0.012 nan 8.230 nan 0.000 0.424 107 V N 5.556 125.476 119.914 0.010 0.000 2.385 107 V HA 0.383 4.502 4.120 -0.002 0.000 0.269 107 V C -0.145 175.817 176.094 -0.220 0.000 1.043 107 V CA -0.500 61.742 62.300 -0.098 0.000 0.906 107 V CB 1.214 32.956 31.823 -0.134 0.000 0.995 107 V HN 0.494 nan 8.190 nan 0.000 0.467 108 V N 6.123 125.886 119.914 -0.252 0.000 2.513 108 V HA 0.534 4.653 4.120 -0.002 0.000 0.299 108 V C -0.846 175.147 176.094 -0.167 0.000 1.035 108 V CA -0.694 61.411 62.300 -0.325 0.000 0.889 108 V CB 1.701 33.041 31.823 -0.806 0.000 0.988 108 V HN 0.731 nan 8.190 nan 0.000 0.440 109 Y N 2.914 123.158 120.300 -0.093 0.000 2.485 109 Y HA 0.750 5.298 4.550 -0.003 0.000 0.345 109 Y C 0.112 175.757 175.900 -0.425 0.000 0.998 109 Y CA -0.925 57.067 58.100 -0.179 0.000 1.059 109 Y CB 2.247 40.651 38.460 -0.095 0.000 1.234 109 Y HN 0.524 nan 8.280 nan 0.000 0.461 110 V N -0.585 119.034 119.914 -0.492 0.000 2.914 110 V HA 0.679 4.798 4.120 -0.002 0.000 0.314 110 V C -1.071 174.828 176.094 -0.325 0.000 1.084 110 V CA -1.017 60.958 62.300 -0.541 0.000 0.963 110 V CB 2.069 33.335 31.823 -0.927 0.000 1.025 110 V HN 0.702 nan 8.190 nan 0.000 0.432 111 N N 1.595 120.136 118.700 -0.265 0.000 2.430 111 N HA 0.767 5.506 4.740 -0.002 0.000 0.292 111 N C -0.330 175.035 175.510 -0.241 0.000 1.051 111 N CA -0.258 52.671 53.050 -0.202 0.000 0.917 111 N CB 1.856 40.255 38.487 -0.147 0.000 1.164 111 N HN 1.044 nan 8.380 nan 0.000 0.484 112 V N -1.318 118.479 119.914 -0.194 0.000 3.113 112 V HA 0.649 4.768 4.120 -0.002 0.000 0.316 112 V C 0.452 176.476 176.094 -0.117 0.000 1.125 112 V CA -0.957 61.229 62.300 -0.190 0.000 1.026 112 V CB 1.375 33.097 31.823 -0.168 0.000 1.080 112 V HN 0.533 nan 8.190 nan 0.000 0.444 113 S N 1.107 116.755 115.700 -0.087 0.000 2.558 113 S HA 0.129 4.597 4.470 -0.002 0.000 0.287 113 S C 0.509 175.089 174.600 -0.033 0.000 1.321 113 S CA 0.112 58.285 58.200 -0.045 0.000 1.048 113 S CB -0.031 63.164 63.200 -0.009 0.000 0.844 113 S HN 0.988 nan 8.310 nan 0.000 0.512 114 T N 2.829 117.364 114.554 -0.032 0.000 2.905 114 T HA 0.289 4.638 4.350 -0.002 0.000 0.299 114 T C 1.300 176.000 174.700 0.000 0.000 1.024 114 T CA 0.723 62.809 62.100 -0.023 0.000 1.151 114 T CB 0.017 68.865 68.868 -0.032 0.000 0.987 114 T HN 1.198 nan 8.240 nan 0.000 0.535 115 A N 1.168 123.994 122.820 0.010 0.000 3.153 115 A HA -0.057 4.262 4.320 -0.002 0.000 0.265 115 A C 0.890 178.498 177.584 0.040 0.000 1.212 115 A CA 0.796 52.853 52.037 0.032 0.000 1.018 115 A CB -2.115 16.920 19.000 0.058 0.000 1.130 115 A HN 1.592 nan 8.150 nan 0.000 0.873 116 A N -0.183 122.654 122.820 0.028 0.000 2.322 116 A HA 0.678 4.996 4.320 -0.002 0.000 0.269 116 A C 0.615 178.223 177.584 0.040 0.000 1.094 116 A CA -0.185 51.876 52.037 0.040 0.000 0.807 116 A CB 0.344 19.361 19.000 0.028 0.000 1.047 116 A HN 0.543 nan 8.150 nan 0.000 0.487 117 R N 0.609 121.147 120.500 0.063 0.000 2.670 117 R HA 0.533 4.872 4.340 -0.002 0.000 0.289 117 R C -1.427 174.939 176.300 0.109 0.000 0.965 117 R CA -0.630 55.515 56.100 0.075 0.000 0.899 117 R CB 1.755 32.099 30.300 0.073 0.000 1.173 117 R HN 0.474 nan 8.270 nan 0.000 0.456 118 V N 1.673 121.669 119.914 0.138 0.000 2.427 118 V HA 0.456 4.575 4.120 -0.002 0.000 0.286 118 V C 0.205 176.439 176.094 0.233 0.000 1.034 118 V CA -0.597 61.834 62.300 0.219 0.000 0.893 118 V CB 1.730 33.725 31.823 0.286 0.000 0.982 118 V HN 0.673 nan 8.190 nan 0.000 0.452 119 T N 6.679 121.387 114.554 0.257 0.000 2.809 119 T HA 0.445 4.794 4.350 -0.002 0.000 0.284 119 T C -2.755 172.079 174.700 0.222 0.000 0.992 119 T CA -1.281 60.934 62.100 0.193 0.000 0.957 119 T CB 1.838 70.779 68.868 0.122 0.000 0.942 119 T HN 0.435 nan 8.240 nan 0.000 0.439 120 P HA 0.255 nan 4.420 nan 0.000 0.271 120 P C -0.508 176.678 177.300 -0.190 0.000 1.220 120 P CA -0.341 62.677 63.100 -0.136 0.000 0.768 120 P CB 0.511 32.131 31.700 -0.134 0.000 0.848 121 L N 1.061 122.101 121.223 -0.306 0.000 2.375 121 L HA 0.387 4.726 4.340 -0.002 0.000 0.268 121 L C 1.774 178.534 176.870 -0.183 0.000 1.058 121 L CA 0.356 55.094 54.840 -0.170 0.000 0.803 121 L CB -0.106 41.884 42.059 -0.115 0.000 1.212 121 L HN 0.586 nan 8.230 nan 0.000 0.451 122 D N 1.521 121.853 120.400 -0.113 0.000 3.793 122 D HA -0.293 4.346 4.640 -0.002 0.000 0.154 122 D C 1.202 177.425 176.300 -0.128 0.000 0.841 122 D CA 1.593 55.534 54.000 -0.098 0.000 0.960 122 D CB -1.368 39.387 40.800 -0.075 0.000 0.443 122 D HN 1.018 nan 8.370 nan 0.000 0.401 123 G N -0.543 108.182 108.800 -0.125 0.000 3.379 123 G HA2 0.433 4.391 3.960 -0.002 0.000 0.253 123 G HA3 0.433 4.391 3.960 -0.002 0.000 0.253 123 G C 0.280 175.012 174.900 -0.281 0.000 1.262 123 G CA 1.353 46.359 45.100 -0.156 0.000 0.959 123 G HN 0.824 nan 8.290 nan 0.000 0.524 124 S N 1.921 117.403 115.700 -0.364 0.000 2.545 124 S HA 0.402 4.871 4.470 -0.002 0.000 0.275 124 S C -1.888 172.375 174.600 -0.561 0.000 1.299 124 S CA -0.787 57.041 58.200 -0.619 0.000 1.048 124 S CB 1.740 64.450 63.200 -0.816 0.000 0.938 124 S HN 0.252 nan 8.310 nan 0.000 0.496 125 P HA 0.230 nan 4.420 nan 0.000 0.274 125 P C -0.670 176.475 177.300 -0.258 0.000 1.237 125 P CA -0.550 62.277 63.100 -0.455 0.000 0.793 125 P CB 0.608 31.959 31.700 -0.582 0.000 0.977 126 K N 0.790 121.091 120.400 -0.164 0.000 2.237 126 K HA 0.276 4.595 4.320 -0.002 0.000 0.270 126 K C 0.124 176.654 176.600 -0.116 0.000 1.015 126 K CA -0.219 55.996 56.287 -0.121 0.000 0.949 126 K CB 0.075 32.549 32.500 -0.043 0.000 0.976 126 K HN 0.278 nan 8.250 nan 0.000 0.472 127 F N 0.023 120.027 119.950 0.090 0.000 2.406 127 F HA 0.205 4.730 4.527 -0.003 0.000 0.327 127 F C 1.668 177.382 175.800 -0.145 0.000 1.153 127 F CA 0.546 58.536 58.000 -0.017 0.000 1.218 127 F CB 0.653 39.615 39.000 -0.063 0.000 1.215 127 F HN 0.824 nan 8.300 nan 0.000 0.570 128 G N 0.547 109.201 108.800 -0.242 0.000 2.148 128 G HA2 -0.165 3.793 3.960 -0.002 0.000 0.254 128 G HA3 -0.165 3.793 3.960 -0.002 0.000 0.254 128 G C -0.707 174.033 174.900 -0.267 0.000 0.981 128 G CA 0.115 44.892 45.100 -0.537 0.000 0.670 128 G HN 0.639 nan 8.290 nan 0.000 0.528 129 V N 0.283 120.108 119.914 -0.148 0.000 2.709 129 V HA 0.557 4.675 4.120 -0.002 0.000 0.308 129 V C -2.252 173.827 176.094 -0.024 0.000 1.062 129 V CA -1.960 60.298 62.300 -0.071 0.000 0.901 129 V CB 2.407 34.208 31.823 -0.037 0.000 1.003 129 V HN 0.048 nan 8.190 nan 0.000 0.425 130 P HA 0.432 nan 4.420 nan 0.000 0.263 130 P C -0.589 176.748 177.300 0.061 0.000 1.195 130 P CA 0.452 63.572 63.100 0.033 0.000 0.762 130 P CB 0.641 32.342 31.700 0.002 0.000 0.799 131 A N 2.467 125.374 122.820 0.145 0.000 2.599 131 A HA 0.466 4.784 4.320 -0.002 0.000 0.290 131 A C -1.251 176.400 177.584 0.112 0.000 1.101 131 A CA -0.558 51.521 52.037 0.070 0.000 0.674 131 A CB 0.952 19.941 19.000 -0.017 0.000 1.277 131 A HN 0.379 nan 8.150 nan 0.000 0.419 132 D N 0.147 120.519 120.400 -0.046 0.000 2.338 132 D HA 0.249 4.887 4.640 -0.002 0.000 0.255 132 D C -0.636 175.636 176.300 -0.048 0.000 1.237 132 D CA 0.354 54.359 54.000 0.008 0.000 0.883 132 D CB 0.212 41.004 40.800 -0.015 0.000 1.087 132 D HN 0.433 nan 8.370 nan 0.000 0.485 133 W N 2.371 123.782 121.300 0.186 0.000 2.926 133 W HA 0.075 4.733 4.660 -0.003 0.000 0.419 133 W C 2.006 178.624 176.519 0.165 0.000 0.993 133 W CA -0.194 57.304 57.345 0.254 0.000 2.025 133 W CB 0.320 29.911 29.460 0.218 0.000 1.152 133 W HN 0.407 nan 8.180 nan 0.000 0.659 134 T N -2.017 112.678 114.554 0.235 0.000 2.915 134 T HA 0.035 4.384 4.350 -0.002 0.000 0.269 134 T C 1.038 175.784 174.700 0.076 0.000 1.071 134 T CA 0.751 62.939 62.100 0.147 0.000 1.132 134 T CB 0.140 69.067 68.868 0.098 0.000 0.878 134 T HN -0.028 nan 8.240 nan 0.000 0.479 135 R N 1.602 122.087 120.500 -0.025 0.000 2.828 135 R HA 0.465 4.804 4.340 -0.002 0.000 0.264 135 R C -0.112 175.929 176.300 -0.432 0.000 1.022 135 R CA -0.873 55.117 56.100 -0.182 0.000 1.021 135 R CB 1.305 31.485 30.300 -0.199 0.000 1.163 135 R HN 0.593 nan 8.270 nan 0.000 0.494 136 E N 0.951 120.979 120.200 -0.287 0.000 2.390 136 E HA 0.124 4.472 4.350 -0.002 0.000 0.261 136 E C -0.957 175.372 176.600 -0.451 0.000 1.076 136 E CA -0.135 56.157 56.400 -0.180 0.000 0.905 136 E CB 0.745 30.451 29.700 0.011 0.000 0.984 136 E HN 0.510 nan 8.360 nan 0.000 0.427 137 H N 0.092 119.276 119.070 0.190 0.000 2.806 137 H HA 0.372 4.927 4.556 -0.002 0.000 0.367 137 H C -0.820 174.573 175.328 0.109 0.000 1.136 137 H CA -1.082 54.978 56.048 0.021 0.000 1.178 137 H CB 1.884 31.530 29.762 -0.193 0.000 1.718 137 H HN 0.353 nan 8.280 nan 0.000 0.540 138 K N 2.051 122.439 120.400 -0.019 0.000 2.123 138 K HA 0.449 4.768 4.320 -0.002 0.000 0.259 138 K C -1.292 175.079 176.600 -0.381 0.000 0.960 138 K CA -0.678 55.610 56.287 0.003 0.000 0.872 138 K CB 1.389 33.903 32.500 0.024 0.000 1.079 138 K HN 0.439 nan 8.250 nan 0.000 0.440 139 Y N -0.776 119.671 120.300 0.246 0.000 2.534 139 Y HA 0.207 4.756 4.550 -0.002 0.000 0.345 139 Y C -0.135 175.918 175.900 0.256 0.000 1.031 139 Y CA -0.867 57.380 58.100 0.244 0.000 1.022 139 Y CB 2.435 41.106 38.460 0.352 0.000 1.292 139 Y HN 0.429 nan 8.280 nan 0.000 0.459 140 S N 1.843 117.737 115.700 0.324 0.000 2.433 140 S HA 0.739 5.207 4.470 -0.002 0.000 0.310 140 S C -0.777 174.000 174.600 0.295 0.000 1.097 140 S CA -0.419 57.944 58.200 0.272 0.000 1.103 140 S CB 0.100 63.399 63.200 0.165 0.000 0.992 140 S HN 0.447 nan 8.310 nan 0.000 0.469 144 A N 0.288 123.174 122.820 0.110 0.000 1.948 144 A HA -0.120 4.199 4.320 -0.002 0.000 0.220 144 A C 1.331 178.982 177.584 0.112 0.000 1.177 144 A CA 2.676 54.790 52.037 0.128 0.000 0.636 144 A CB -0.698 18.427 19.000 0.208 0.000 0.815 144 A HN 1.310 nan 8.150 nan 0.000 0.449 145 D N -2.601 117.874 120.400 0.125 0.000 2.340 145 D HA 0.292 4.930 4.640 -0.002 0.000 0.220 145 D C 1.145 177.478 176.300 0.055 0.000 1.039 145 D CA 1.052 55.097 54.000 0.075 0.000 0.866 145 D CB -0.405 40.453 40.800 0.096 0.000 0.913 145 D HN 0.832 nan 8.370 nan 0.000 0.523 146 G N -0.478 108.360 108.800 0.064 0.000 2.213 146 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.236 146 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.236 146 G C 0.446 175.384 174.900 0.063 0.000 0.991 146 G CA 0.134 45.267 45.100 0.056 0.000 0.629 146 G HN 0.436 nan 8.290 nan 0.000 0.517 147 T N 2.275 116.871 114.554 0.071 0.000 2.871 147 T HA 0.405 4.753 4.350 -0.002 0.000 0.296 147 T C 0.420 175.173 174.700 0.089 0.000 0.998 147 T CA 0.645 62.789 62.100 0.074 0.000 1.162 147 T CB 0.948 69.862 68.868 0.077 0.000 0.947 147 T HN 0.413 nan 8.240 nan 0.000 0.536 148 K N 2.607 123.058 120.400 0.085 0.000 2.164 148 K HA 0.547 4.865 4.320 -0.002 0.000 0.258 148 K C -0.175 176.492 176.600 0.111 0.000 0.951 148 K CA -0.814 55.536 56.287 0.106 0.000 0.844 148 K CB 1.672 34.226 32.500 0.090 0.000 1.099 148 K HN 0.403 nan 8.250 nan 0.000 0.435 149 K N 3.487 123.986 120.400 0.164 0.000 2.507 149 K HA 0.300 4.619 4.320 -0.002 0.000 0.251 149 K C -0.924 175.794 176.600 0.197 0.000 0.943 149 K CA -0.659 55.714 56.287 0.143 0.000 0.794 149 K CB 0.978 33.590 32.500 0.188 0.000 1.188 149 K HN 0.427 nan 8.250 nan 0.000 0.428 150 I N 3.972 124.580 120.570 0.063 0.000 2.416 150 I HA 0.174 4.343 4.170 -0.002 0.000 0.288 150 I C -0.494 175.618 176.117 -0.008 0.000 1.051 150 I CA -0.127 61.234 61.300 0.100 0.000 1.375 150 I CB 0.130 38.161 38.000 0.051 0.000 1.407 150 I HN 0.588 nan 8.210 nan 0.000 0.516 151 W N 4.341 125.752 121.300 0.185 0.000 2.736 151 W HA 0.422 5.081 4.660 -0.001 0.000 0.335 151 W C -0.146 176.536 176.519 0.270 0.000 1.059 151 W CA -0.404 57.072 57.345 0.217 0.000 1.226 151 W CB 1.860 31.466 29.460 0.244 0.000 1.416 151 W HN 0.279 nan 8.180 nan 0.000 0.505 152 T N 2.652 117.484 114.554 0.462 0.000 2.770 152 T HA 0.490 4.839 4.350 -0.002 0.000 0.283 152 T C -0.797 174.192 174.700 0.481 0.000 0.988 152 T CA -0.555 61.782 62.100 0.395 0.000 0.957 152 T CB 0.893 69.893 68.868 0.221 0.000 0.930 152 T HN 0.088 nan 8.240 nan 0.000 0.443 153 V N 4.144 124.401 119.914 0.570 0.000 2.370 153 V HA 0.577 4.696 4.120 -0.002 0.000 0.283 153 V C -0.057 176.342 176.094 0.509 0.000 1.023 153 V CA -0.811 61.822 62.300 0.554 0.000 0.857 153 V CB 1.406 33.642 31.823 0.690 0.000 0.985 153 V HN 0.635 nan 8.190 nan 0.000 0.443 154 K N 4.505 125.104 120.400 0.332 0.000 2.413 154 K HA 0.712 5.030 4.320 -0.002 0.000 0.257 154 K C -1.518 175.205 176.600 0.205 0.000 0.946 154 K CA -0.371 56.069 56.287 0.256 0.000 0.823 154 K CB 1.797 34.392 32.500 0.157 0.000 1.109 154 K HN 0.401 nan 8.250 nan 0.000 0.427 155 V N 3.886 123.958 119.914 0.263 0.000 2.588 155 V HA 0.612 4.731 4.120 -0.002 0.000 0.304 155 V C -0.612 175.605 176.094 0.205 0.000 1.042 155 V CA -0.596 61.835 62.300 0.218 0.000 0.877 155 V CB 2.001 33.986 31.823 0.271 0.000 0.996 155 V HN 1.001 nan 8.190 nan 0.000 0.425 156 T N 2.466 117.094 114.554 0.123 0.000 2.907 156 T HA 0.810 5.158 4.350 -0.002 0.000 0.292 156 T C -1.148 173.642 174.700 0.151 0.000 1.043 156 T CA -0.757 61.414 62.100 0.118 0.000 1.003 156 T CB 2.000 70.901 68.868 0.054 0.000 1.084 156 T HN 0.443 nan 8.240 nan 0.000 0.483 157 L N 2.153 123.466 121.223 0.150 0.000 2.349 157 L HA 0.603 4.942 4.340 -0.002 0.000 0.278 157 L C -1.278 175.647 176.870 0.091 0.000 0.996 157 L CA -0.592 54.341 54.840 0.154 0.000 0.825 157 L CB 1.479 43.634 42.059 0.161 0.000 1.243 157 L HN 0.651 nan 8.230 nan 0.000 0.412 158 N N 4.896 123.640 118.700 0.073 0.000 2.462 158 N HA 0.333 5.072 4.740 -0.002 0.000 0.242 158 N C -0.555 174.981 175.510 0.044 0.000 1.010 158 N CA -0.270 52.807 53.050 0.044 0.000 0.939 158 N CB 1.163 39.665 38.487 0.025 0.000 1.127 158 N HN 0.588 nan 8.380 nan 0.000 0.509 159 K N 0.000 120.421 120.400 0.035 0.000 2.780 159 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 159 K CA 0.000 56.301 56.287 0.024 0.000 0.838 159 K CB 0.000 32.511 32.500 0.019 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543