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 3a4u_1_B DATA FIRST_RESID 66 DATA SEQUENCE EMSPQELQLH YFKMHDYDGN NLLDGLELST AITXXXXXXX XXXXXXMSED DATA SEQUENCE ELINIIDGVL RDDDKNNDGY IDYAEFAK 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 66 E HA 0.000 nan 4.350 nan 0.000 0.000 66 E C 0.000 176.591 176.600 -0.015 0.000 0.000 66 E CA 0.000 56.391 56.400 -0.015 0.000 0.000 66 E CB 0.000 29.697 29.700 -0.006 0.000 0.000 67 M N 2.312 121.900 119.600 -0.019 0.000 2.318 67 M HA 0.356 4.833 4.480 -0.006 0.000 0.347 67 M C 0.144 176.450 176.300 0.010 0.000 1.175 67 M CA -0.737 54.557 55.300 -0.011 0.000 1.075 67 M CB 1.802 34.383 32.600 -0.031 0.000 1.614 67 M HN 0.773 nan 8.290 nan 0.000 0.456 68 S N 2.504 118.215 115.700 0.019 0.000 2.624 68 S HA 0.304 4.770 4.470 -0.006 0.000 0.263 68 S C -2.121 172.506 174.600 0.045 0.000 1.287 68 S CA -1.092 57.125 58.200 0.028 0.000 0.990 68 S CB 0.381 63.598 63.200 0.027 0.000 0.950 68 S HN 0.445 nan 8.310 nan 0.000 0.561 69 P HA -0.163 nan 4.420 nan 0.000 0.216 69 P C 1.247 178.600 177.300 0.089 0.000 1.157 69 P CA 1.575 64.708 63.100 0.055 0.000 0.880 69 P CB -0.093 31.628 31.700 0.035 0.000 0.791 70 Q N -0.655 119.199 119.800 0.090 0.000 2.172 70 Q HA -0.117 4.220 4.340 -0.006 0.000 0.200 70 Q C 2.034 178.126 176.000 0.154 0.000 0.964 70 Q CA 1.248 57.132 55.803 0.135 0.000 0.855 70 Q CB -0.687 28.116 28.738 0.109 0.000 0.918 70 Q HN 0.423 nan 8.270 nan 0.000 0.444 71 E N 0.342 120.605 120.200 0.105 0.000 2.072 71 E HA -0.126 4.220 4.350 -0.006 0.000 0.190 71 E C 1.832 178.517 176.600 0.142 0.000 0.982 71 E CA 1.044 57.499 56.400 0.091 0.000 0.803 71 E CB -0.167 29.561 29.700 0.047 0.000 0.755 71 E HN 0.390 nan 8.360 nan 0.000 0.453 72 L N -0.207 121.102 121.223 0.144 0.000 2.141 72 L HA -0.113 4.224 4.340 -0.006 0.000 0.209 72 L C 2.290 179.351 176.870 0.319 0.000 1.094 72 L CA 1.629 56.589 54.840 0.200 0.000 0.763 72 L CB -0.643 41.500 42.059 0.140 0.000 0.908 72 L HN -0.027 nan 8.230 nan 0.000 0.437 73 Q N -0.297 119.687 119.800 0.307 0.000 2.046 73 Q HA -0.162 4.174 4.340 -0.006 0.000 0.200 73 Q C 2.271 178.622 176.000 0.586 0.000 0.975 73 Q CA 1.706 57.780 55.803 0.451 0.000 0.836 73 Q CB -0.160 28.819 28.738 0.402 0.000 0.896 73 Q HN 0.549 nan 8.270 nan 0.000 0.428 74 L N -0.020 121.426 121.223 0.370 0.000 2.093 74 L HA -0.172 4.164 4.340 -0.006 0.000 0.208 74 L C 2.165 179.130 176.870 0.159 0.000 1.085 74 L CA 2.218 57.079 54.840 0.034 0.000 0.755 74 L CB -0.682 41.205 42.059 -0.287 0.000 0.904 74 L HN 0.326 nan 8.230 nan 0.000 0.435 75 H N -1.847 117.299 119.070 0.126 0.000 2.319 75 H HA -0.297 4.255 4.556 -0.006 0.000 0.299 75 H C 2.117 177.541 175.328 0.160 0.000 1.092 75 H CA 2.462 58.574 56.048 0.107 0.000 1.302 75 H CB -0.488 29.334 29.762 0.100 0.000 1.373 75 H HN 0.526 nan 8.280 nan 0.000 0.497 76 Y N -0.489 119.912 120.300 0.168 0.000 2.165 76 Y HA -0.286 4.261 4.550 -0.005 0.000 0.286 76 Y C 2.191 178.146 175.900 0.092 0.000 1.155 76 Y CA 1.859 60.062 58.100 0.172 0.000 1.164 76 Y CB -0.634 38.006 38.460 0.301 0.000 0.978 76 Y HN 0.311 nan 8.280 nan 0.000 0.513 77 F N 1.081 121.075 119.950 0.075 0.000 2.075 77 F HA -0.190 4.333 4.527 -0.007 0.000 0.297 77 F C 2.236 177.891 175.800 -0.242 0.000 1.113 77 F CA 2.201 60.074 58.000 -0.212 0.000 1.218 77 F CB -0.366 38.570 39.000 -0.106 0.000 0.984 77 F HN -0.100 nan 8.300 nan 0.000 0.472 78 K N -0.572 119.833 120.400 0.009 0.000 2.097 78 K HA -0.177 4.140 4.320 -0.006 0.000 0.206 78 K C 1.957 178.344 176.600 -0.356 0.000 1.049 78 K CA 1.575 57.779 56.287 -0.139 0.000 0.933 78 K CB -0.221 32.234 32.500 -0.076 0.000 0.717 78 K HN 0.252 nan 8.250 nan 0.000 0.442 79 M N 0.049 119.360 119.600 -0.481 0.000 2.374 79 M HA -0.101 4.375 4.480 -0.006 0.000 0.264 79 M C 0.948 176.715 176.300 -0.888 0.000 1.067 79 M CA 1.778 56.692 55.300 -0.644 0.000 1.103 79 M CB -0.694 31.441 32.600 -0.776 0.000 1.402 79 M HN 0.221 nan 8.290 nan 0.000 0.444 80 H N -1.988 116.617 119.070 -0.774 0.000 2.586 80 H HA 0.104 4.656 4.556 -0.005 0.000 0.273 80 H C -0.010 174.546 175.328 -1.286 0.000 0.997 80 H CA -0.171 55.188 56.048 -1.149 0.000 1.177 80 H CB 0.176 29.431 29.762 -0.846 0.000 1.471 80 H HN 0.133 nan 8.280 nan 0.000 0.538 81 D N 0.177 120.078 120.400 -0.832 0.000 2.558 81 D HA -0.030 4.607 4.640 -0.006 0.000 0.221 81 D C 0.276 176.329 176.300 -0.412 0.000 1.143 81 D CA -0.230 53.421 54.000 -0.582 0.000 1.010 81 D CB -0.281 40.248 40.800 -0.452 0.000 1.068 81 D HN 0.242 nan 8.370 nan 0.000 0.511 82 Y N 0.504 120.727 120.300 -0.128 0.000 2.293 82 Y HA -0.073 4.473 4.550 -0.006 0.000 0.291 82 Y C 1.957 177.817 175.900 -0.068 0.000 1.137 82 Y CA 1.003 59.045 58.100 -0.097 0.000 1.202 82 Y CB -0.290 38.123 38.460 -0.079 0.000 0.990 82 Y HN 0.351 nan 8.280 nan 0.000 0.537 83 D N -1.710 118.729 120.400 0.065 0.000 2.339 83 D HA 0.121 4.758 4.640 -0.006 0.000 0.217 83 D C 1.822 178.120 176.300 -0.004 0.000 1.050 83 D CA 0.679 54.700 54.000 0.036 0.000 0.856 83 D CB -0.376 40.450 40.800 0.044 0.000 0.922 83 D HN 0.276 nan 8.370 nan 0.000 0.518 84 G N 1.835 110.615 108.800 -0.034 0.000 2.168 84 G HA2 -0.379 3.577 3.960 -0.006 0.000 0.257 84 G HA3 -0.379 3.577 3.960 -0.006 0.000 0.257 84 G C 0.704 175.586 174.900 -0.030 0.000 0.997 84 G CA 0.513 45.591 45.100 -0.037 0.000 0.708 84 G HN 0.584 nan 8.290 nan 0.000 0.520 85 N N 0.736 119.412 118.700 -0.039 0.000 2.383 85 N HA 0.020 4.756 4.740 -0.006 0.000 0.192 85 N C 0.883 176.385 175.510 -0.013 0.000 1.141 85 N CA 0.333 53.355 53.050 -0.047 0.000 0.851 85 N CB -0.487 37.941 38.487 -0.098 0.000 0.976 85 N HN 0.459 nan 8.380 nan 0.000 0.465 86 N N -0.430 118.289 118.700 0.032 0.000 2.714 86 N HA -0.174 4.563 4.740 -0.006 0.000 0.250 86 N C -1.146 174.541 175.510 0.295 0.000 1.117 86 N CA 0.766 53.917 53.050 0.169 0.000 0.719 86 N CB -1.431 37.132 38.487 0.126 0.000 1.081 86 N HN 0.471 nan 8.380 nan 0.000 0.557 87 L N 0.006 121.314 121.223 0.142 0.000 2.393 87 L HA 0.588 4.925 4.340 -0.006 0.000 0.260 87 L C 0.022 176.883 176.870 -0.015 0.000 1.002 87 L CA -0.732 54.230 54.840 0.203 0.000 0.818 87 L CB 2.084 44.222 42.059 0.132 0.000 1.369 87 L HN -0.125 nan 8.230 nan 0.000 0.412 88 L N 1.607 122.823 121.223 -0.012 0.000 2.307 88 L HA 0.441 4.778 4.340 -0.006 0.000 0.284 88 L C -0.762 176.148 176.870 0.067 0.000 1.023 88 L CA -0.577 54.186 54.840 -0.128 0.000 0.810 88 L CB 1.686 43.577 42.059 -0.281 0.000 1.231 88 L HN 0.662 nan 8.230 nan 0.000 0.423 89 D N 1.120 121.535 120.400 0.026 0.000 2.506 89 D HA 0.328 4.964 4.640 -0.006 0.000 0.254 89 D C 1.087 177.354 176.300 -0.056 0.000 1.089 89 D CA -0.465 53.498 54.000 -0.062 0.000 1.050 89 D CB 1.134 41.848 40.800 -0.145 0.000 1.221 89 D HN 0.422 nan 8.370 nan 0.000 0.589 90 G N -0.721 108.030 108.800 -0.081 0.000 2.432 90 G HA2 -0.166 3.790 3.960 -0.006 0.000 0.219 90 G HA3 -0.166 3.790 3.960 -0.006 0.000 0.219 90 G C 1.385 176.274 174.900 -0.018 0.000 1.135 90 G CA 0.495 45.570 45.100 -0.041 0.000 0.767 90 G HN 0.418 nan 8.290 nan 0.000 0.550 91 L N -0.126 121.089 121.223 -0.013 0.000 2.056 91 L HA -0.017 4.319 4.340 -0.006 0.000 0.207 91 L C 2.873 179.775 176.870 0.053 0.000 1.078 91 L CA 1.151 56.002 54.840 0.018 0.000 0.749 91 L CB -0.439 41.634 42.059 0.023 0.000 0.901 91 L HN 0.278 nan 8.230 nan 0.000 0.433 92 E N 0.309 120.540 120.200 0.051 0.000 2.077 92 E HA -0.223 4.123 4.350 -0.006 0.000 0.193 92 E C 2.338 178.925 176.600 -0.023 0.000 0.989 92 E CA 1.067 57.501 56.400 0.057 0.000 0.800 92 E CB -0.146 29.504 29.700 -0.082 0.000 0.746 92 E HN 0.417 nan 8.360 nan 0.000 0.452 93 L N 1.078 122.272 121.223 -0.048 0.000 2.131 93 L HA -0.198 4.139 4.340 -0.006 0.000 0.210 93 L C 2.703 179.561 176.870 -0.020 0.000 1.092 93 L CA 1.290 56.104 54.840 -0.045 0.000 0.759 93 L CB -0.509 41.557 42.059 0.013 0.000 0.903 93 L HN 0.208 nan 8.230 nan 0.000 0.435 94 S N -1.139 114.565 115.700 0.007 0.000 2.399 94 S HA -0.193 4.273 4.470 -0.006 0.000 0.231 94 S C 2.000 176.616 174.600 0.027 0.000 1.022 94 S CA 1.485 59.696 58.200 0.017 0.000 0.983 94 S CB -0.800 62.410 63.200 0.018 0.000 0.803 94 S HN 0.589 nan 8.310 nan 0.000 0.480 95 T N -1.450 113.135 114.554 0.052 0.000 3.067 95 T HA 0.392 4.739 4.350 -0.006 0.000 0.261 95 T C 1.432 176.161 174.700 0.048 0.000 1.110 95 T CA 0.544 62.703 62.100 0.100 0.000 1.113 95 T CB -0.323 68.690 68.868 0.243 0.000 0.917 95 T HN 0.531 nan 8.240 nan 0.000 0.499 96 A N 0.729 123.459 122.820 -0.150 0.000 2.462 96 A HA 0.599 4.915 4.320 -0.006 0.000 0.261 96 A C 0.438 177.988 177.584 -0.058 0.000 1.323 96 A CA -0.514 51.231 52.037 -0.488 0.000 0.913 96 A CB -0.485 17.896 19.000 -1.031 0.000 1.028 96 A HN 0.625 nan 8.150 nan 0.000 0.511 97 I N -0.152 120.431 120.570 0.022 0.000 2.433 97 I HA 0.490 4.657 4.170 -0.006 0.000 0.292 97 I C 0.129 176.290 176.117 0.073 0.000 1.001 97 I CA -0.201 61.141 61.300 0.070 0.000 1.119 97 I CB 1.878 39.910 38.000 0.053 0.000 1.289 97 I HN 0.198 nan 8.210 nan 0.000 0.438 113 S N 0.215 115.920 115.700 0.008 0.000 2.614 113 S HA 0.338 4.804 4.470 -0.006 0.000 0.265 113 S C 0.417 175.020 174.600 0.006 0.000 1.303 113 S CA 0.203 58.406 58.200 0.006 0.000 1.000 113 S CB 1.153 64.356 63.200 0.005 0.000 0.935 113 S HN 0.881 nan 8.310 nan 0.000 0.551 114 E N 0.503 120.705 120.200 0.004 0.000 2.110 114 E HA -0.148 4.199 4.350 -0.006 0.000 0.193 114 E C 1.129 177.731 176.600 0.003 0.000 0.988 114 E CA 1.353 57.755 56.400 0.004 0.000 0.804 114 E CB -0.103 29.598 29.700 0.002 0.000 0.745 114 E HN 0.647 nan 8.360 nan 0.000 0.458 115 D N 0.531 120.932 120.400 0.003 0.000 2.117 115 D HA -0.165 4.471 4.640 -0.006 0.000 0.198 115 D C 1.794 178.096 176.300 0.003 0.000 0.982 115 D CA 0.871 54.872 54.000 0.002 0.000 0.828 115 D CB -0.109 40.692 40.800 0.002 0.000 0.967 115 D HN 0.234 nan 8.370 nan 0.000 0.464 116 E N 0.048 120.251 120.200 0.005 0.000 2.072 116 E HA -0.156 4.190 4.350 -0.006 0.000 0.191 116 E C 2.152 178.757 176.600 0.008 0.000 0.985 116 E CA 0.311 56.715 56.400 0.006 0.000 0.801 116 E CB -0.033 29.672 29.700 0.007 0.000 0.750 116 E HN 0.017 nan 8.360 nan 0.000 0.452 117 L N 1.185 122.414 121.223 0.009 0.000 1.990 117 L HA -0.222 4.115 4.340 -0.006 0.000 0.213 117 L C 2.199 179.074 176.870 0.009 0.000 1.072 117 L CA 1.656 56.502 54.840 0.011 0.000 0.755 117 L CB -0.454 41.612 42.059 0.010 0.000 0.889 117 L HN 0.253 nan 8.230 nan 0.000 0.432 118 I N -0.549 120.024 120.570 0.005 0.000 2.163 118 I HA -0.390 3.777 4.170 -0.006 0.000 0.243 118 I C 2.188 178.307 176.117 0.003 0.000 1.085 118 I CA 1.942 63.243 61.300 0.002 0.000 1.347 118 I CB -0.506 37.494 38.000 -0.001 0.000 1.044 118 I HN 0.433 nan 8.210 nan 0.000 0.408 119 N N 0.720 119.422 118.700 0.003 0.000 2.061 119 N HA -0.209 4.528 4.740 -0.006 0.000 0.193 119 N C 1.948 177.461 175.510 0.005 0.000 1.030 119 N CA 1.414 54.466 53.050 0.003 0.000 0.856 119 N CB -0.162 38.326 38.487 0.003 0.000 1.023 119 N HN 0.277 nan 8.380 nan 0.000 0.424 120 I N 0.950 121.525 120.570 0.009 0.000 2.179 120 I HA -0.248 3.918 4.170 -0.006 0.000 0.242 120 I C 2.038 178.166 176.117 0.017 0.000 1.088 120 I CA 1.111 62.419 61.300 0.013 0.000 1.357 120 I CB -0.242 37.769 38.000 0.018 0.000 1.051 120 I HN 0.126 nan 8.210 nan 0.000 0.409 121 I N 0.562 121.142 120.570 0.017 0.000 2.179 121 I HA -0.287 3.879 4.170 -0.006 0.000 0.242 121 I C 2.067 178.192 176.117 0.013 0.000 1.088 121 I CA 1.345 62.657 61.300 0.019 0.000 1.357 121 I CB -0.537 37.470 38.000 0.011 0.000 1.051 121 I HN 0.201 nan 8.210 nan 0.000 0.409 122 D N 1.100 121.503 120.400 0.005 0.000 2.158 122 D HA -0.164 4.473 4.640 -0.006 0.000 0.197 122 D C 2.211 178.514 176.300 0.005 0.000 0.995 122 D CA 1.622 55.623 54.000 0.002 0.000 0.846 122 D CB -0.615 40.184 40.800 -0.001 0.000 0.941 122 D HN 0.422 nan 8.370 nan 0.000 0.456 123 G N 0.445 109.248 108.800 0.006 0.000 2.421 123 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.216 123 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.216 123 G C 1.868 176.772 174.900 0.007 0.000 1.171 123 G CA 0.854 45.956 45.100 0.003 0.000 0.775 123 G HN 0.256 nan 8.290 nan 0.000 0.543 124 V N 0.962 120.887 119.914 0.018 0.000 2.295 124 V HA -0.130 3.987 4.120 -0.006 0.000 0.246 124 V C 2.926 179.044 176.094 0.041 0.000 1.049 124 V CA 1.484 63.804 62.300 0.034 0.000 1.024 124 V CB -0.456 31.408 31.823 0.069 0.000 0.648 124 V HN 0.334 nan 8.190 nan 0.000 0.447 125 L N -0.581 120.662 121.223 0.034 0.000 2.046 125 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 125 L C 2.738 179.621 176.870 0.021 0.000 1.077 125 L CA 1.805 56.663 54.840 0.029 0.000 0.747 125 L CB -0.599 41.466 42.059 0.009 0.000 0.896 125 L HN 0.235 nan 8.230 nan 0.000 0.432 126 R N 0.174 120.681 120.500 0.012 0.000 2.083 126 R HA -0.193 4.143 4.340 -0.006 0.000 0.237 126 R C 1.815 178.118 176.300 0.006 0.000 1.137 126 R CA 2.045 58.150 56.100 0.007 0.000 0.951 126 R CB -0.072 30.229 30.300 0.002 0.000 0.851 126 R HN 0.342 nan 8.270 nan 0.000 0.434 127 D N -0.444 119.958 120.400 0.004 0.000 2.194 127 D HA -0.071 4.565 4.640 -0.006 0.000 0.204 127 D C 0.939 177.239 176.300 0.000 0.000 0.964 127 D CA 1.005 55.002 54.000 -0.005 0.000 0.846 127 D CB 0.027 40.816 40.800 -0.019 0.000 0.962 127 D HN 0.256 nan 8.370 nan 0.000 0.490 128 D N -0.181 120.231 120.400 0.020 0.000 2.394 128 D HA -0.052 4.585 4.640 -0.006 0.000 0.226 128 D C 0.273 176.606 176.300 0.056 0.000 0.990 128 D CA 0.235 54.258 54.000 0.038 0.000 0.902 128 D CB -0.011 40.836 40.800 0.079 0.000 1.038 128 D HN -0.004 nan 8.370 nan 0.000 0.499 129 D N 1.470 121.904 120.400 0.057 0.000 2.455 129 D HA 0.008 4.645 4.640 -0.006 0.000 0.234 129 D C 1.058 177.387 176.300 0.049 0.000 1.224 129 D CA -0.018 54.021 54.000 0.065 0.000 0.999 129 D CB 0.447 41.281 40.800 0.057 0.000 1.072 129 D HN -0.272 nan 8.370 nan 0.000 0.514 130 K N 2.172 122.601 120.400 0.049 0.000 2.097 130 K HA -0.115 4.202 4.320 -0.006 0.000 0.206 130 K C 1.255 177.876 176.600 0.036 0.000 1.049 130 K CA 0.772 57.080 56.287 0.035 0.000 0.933 130 K CB -0.224 32.293 32.500 0.030 0.000 0.717 130 K HN 0.498 nan 8.250 nan 0.000 0.442 131 N N 0.283 119.012 118.700 0.048 0.000 2.235 131 N HA -0.064 4.672 4.740 -0.006 0.000 0.209 131 N C -0.265 175.274 175.510 0.048 0.000 1.122 131 N CA 0.033 53.111 53.050 0.046 0.000 0.845 131 N CB -0.331 38.187 38.487 0.052 0.000 1.004 131 N HN -0.019 nan 8.380 nan 0.000 0.499 132 N N 1.098 119.825 118.700 0.045 0.000 2.725 132 N HA -0.200 4.536 4.740 -0.006 0.000 0.251 132 N C -0.616 174.919 175.510 0.040 0.000 1.031 132 N CA 1.090 54.160 53.050 0.034 0.000 0.720 132 N CB -1.175 37.325 38.487 0.022 0.000 0.930 132 N HN 0.658 nan 8.380 nan 0.000 0.543 133 D N -1.739 118.703 120.400 0.070 0.000 2.369 133 D HA 0.271 4.908 4.640 -0.006 0.000 0.211 133 D C 1.451 177.769 176.300 0.030 0.000 1.077 133 D CA 0.702 54.763 54.000 0.102 0.000 0.842 133 D CB -0.365 40.546 40.800 0.185 0.000 0.947 133 D HN 0.493 nan 8.370 nan 0.000 0.509 134 G N -0.529 108.237 108.800 -0.058 0.000 2.176 134 G HA2 -0.260 3.696 3.960 -0.006 0.000 0.253 134 G HA3 -0.260 3.696 3.960 -0.006 0.000 0.253 134 G C -0.367 174.289 174.900 -0.407 0.000 0.979 134 G CA 0.243 45.191 45.100 -0.253 0.000 0.641 134 G HN 0.378 nan 8.290 nan 0.000 0.530 135 Y N 0.175 120.502 120.300 0.045 0.000 2.485 135 Y HA 0.712 5.259 4.550 -0.006 0.000 0.345 135 Y C 0.617 176.570 175.900 0.089 0.000 0.998 135 Y CA -0.987 57.148 58.100 0.059 0.000 1.059 135 Y CB 1.563 40.056 38.460 0.055 0.000 1.234 135 Y HN 0.403 nan 8.280 nan 0.000 0.461 136 I N -0.102 120.645 120.570 0.294 0.000 2.545 136 I HA 0.634 4.800 4.170 -0.006 0.000 0.292 136 I C -1.055 175.289 176.117 0.378 0.000 1.040 136 I CA -1.021 60.449 61.300 0.285 0.000 1.068 136 I CB 1.877 40.045 38.000 0.279 0.000 1.251 136 I HN 0.551 nan 8.210 nan 0.000 0.424 137 D N 4.075 124.649 120.400 0.290 0.000 2.451 137 D HA 0.080 4.716 4.640 -0.006 0.000 0.259 137 D C 0.778 177.138 176.300 0.100 0.000 1.201 137 D CA -0.284 53.878 54.000 0.269 0.000 1.028 137 D CB 0.529 41.412 40.800 0.138 0.000 1.095 137 D HN 0.669 nan 8.370 nan 0.000 0.539 138 Y N 0.298 120.323 120.300 -0.459 0.000 2.181 138 Y HA -0.132 4.416 4.550 -0.004 0.000 0.288 138 Y C 2.438 178.222 175.900 -0.195 0.000 1.146 138 Y CA 2.444 60.068 58.100 -0.793 0.000 1.164 138 Y CB -0.761 37.158 38.460 -0.902 0.000 0.982 138 Y HN 0.479 nan 8.280 nan 0.000 0.515 139 A N 0.220 122.925 122.820 -0.192 0.000 1.883 139 A HA -0.251 4.065 4.320 -0.006 0.000 0.217 139 A C 2.108 179.599 177.584 -0.156 0.000 1.186 139 A CA 2.124 54.049 52.037 -0.186 0.000 0.624 139 A CB -0.788 18.178 19.000 -0.057 0.000 0.822 139 A HN 0.646 nan 8.150 nan 0.000 0.444 140 E N -1.584 118.588 120.200 -0.048 0.000 2.072 140 E HA -0.150 4.197 4.350 -0.006 0.000 0.191 140 E C 1.770 178.380 176.600 0.017 0.000 0.985 140 E CA 1.244 57.647 56.400 0.005 0.000 0.801 140 E CB -0.266 29.480 29.700 0.077 0.000 0.750 140 E HN 0.719 nan 8.360 nan 0.000 0.452 141 F N 1.319 121.224 119.950 -0.076 0.000 2.134 141 F HA -0.130 4.395 4.527 -0.003 0.000 0.299 141 F C 2.089 177.793 175.800 -0.159 0.000 1.097 141 F CA 1.521 59.508 58.000 -0.022 0.000 1.264 141 F CB -0.134 38.979 39.000 0.189 0.000 1.001 141 F HN -0.068 nan 8.300 nan 0.000 0.479 142 A N -0.055 122.543 122.820 -0.370 0.000 2.169 142 A HA 0.107 4.423 4.320 -0.006 0.000 0.212 142 A C 0.937 178.329 177.584 -0.321 0.000 1.153 142 A CA 0.378 52.132 52.037 -0.471 0.000 0.756 142 A CB -0.513 18.075 19.000 -0.688 0.000 0.813 142 A HN 0.473 nan 8.150 nan 0.000 0.471 143 K N 0.000 120.252 120.400 -0.247 0.000 2.780 143 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 143 K CA 0.000 56.190 56.287 -0.161 0.000 0.838 143 K CB 0.000 32.408 32.500 -0.153 0.000 1.064 143 K HN 0.000 nan 8.250 nan 0.000 0.543