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 1jjo_1_C DATA FIRST_RESID 107 DATA SEQUENCE ENQYVMKLAN SLFVQNGFHV NEEFLQMLKM YFNAEVNHVD FSQNVAVANS DATA SEQUENCE INKWVENYTN SLLKDLVSPE DFVTNLALIN AVYFKGNWKS QFRPENTRTF DATA SEQUENCE SFTKDDESEV QIPMMYQQGE FYYGEFSDGI YQVLEIPYED EISMMLALSR DATA SEQUENCE QVPLATLEPL LKAQLIEEWA NSVKKQKVEV YLPRFTVEQE IDLKDILKAL DATA SEQUENCE GVTEXXXXXX XXXXXXXXXX XFLSKAVHKS CIEVNEEGSE AAAASGMIAI DATA SEQUENCE S 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 107 E HA 0.000 nan 4.350 nan 0.000 0.291 107 E C 0.000 176.378 176.600 -0.371 0.000 1.382 107 E CA 0.000 56.319 56.400 -0.135 0.000 0.976 107 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 108 N N 0.725 119.307 118.700 -0.197 0.000 2.238 108 N HA 0.024 4.786 4.740 0.036 0.000 0.222 108 N C 0.697 176.129 175.510 -0.130 0.000 1.133 108 N CA -0.029 52.909 53.050 -0.187 0.000 0.854 108 N CB 0.654 39.083 38.487 -0.098 0.000 1.041 108 N HN 0.022 nan 8.380 nan 0.000 0.510 109 Q N -0.129 119.615 119.800 -0.094 0.000 2.392 109 Q HA 0.180 4.542 4.340 0.036 0.000 0.203 109 Q C -0.378 175.682 176.000 0.099 0.000 0.917 109 Q CA 0.501 56.326 55.803 0.038 0.000 0.939 109 Q CB 0.041 28.856 28.738 0.129 0.000 1.063 109 Q HN 0.681 nan 8.270 nan 0.000 0.516 110 Y N -4.666 115.631 120.300 -0.006 0.000 2.974 110 Y HA 0.771 5.342 4.550 0.036 0.000 0.310 110 Y C -0.905 174.933 175.900 -0.103 0.000 1.526 110 Y CA -1.855 56.201 58.100 -0.074 0.000 1.087 110 Y CB 0.835 39.268 38.460 -0.044 0.000 1.404 110 Y HN -0.377 nan 8.280 nan 0.000 0.491 111 V N 2.472 122.411 119.914 0.042 0.000 2.447 111 V HA 0.283 4.425 4.120 0.036 0.000 0.292 111 V C -0.186 175.933 176.094 0.042 0.000 1.021 111 V CA -0.422 61.842 62.300 -0.060 0.000 0.850 111 V CB 1.428 33.195 31.823 -0.094 0.000 1.005 111 V HN 0.957 nan 8.190 nan 0.000 0.426 112 M N 2.038 121.706 119.600 0.115 0.000 2.306 112 M HA 0.312 4.813 4.480 0.036 0.000 0.292 112 M C 0.534 176.941 176.300 0.177 0.000 1.018 112 M CA -0.164 55.272 55.300 0.228 0.000 1.007 112 M CB 0.096 32.901 32.600 0.342 0.000 1.510 112 M HN 0.491 nan 8.290 nan 0.000 0.537 113 K N 2.278 122.768 120.400 0.150 0.000 2.382 113 K HA -0.157 4.185 4.320 0.036 0.000 0.244 113 K C -0.335 176.380 176.600 0.192 0.000 1.068 113 K CA 0.679 57.063 56.287 0.161 0.000 1.150 113 K CB -0.575 32.026 32.500 0.169 0.000 0.726 113 K HN 0.466 nan 8.250 nan 0.000 0.486 114 L N 0.741 122.058 121.223 0.156 0.000 2.354 114 L HA 0.740 5.102 4.340 0.036 0.000 0.264 114 L C -1.082 175.862 176.870 0.124 0.000 1.008 114 L CA -0.515 54.414 54.840 0.149 0.000 0.819 114 L CB 2.001 44.141 42.059 0.134 0.000 1.339 114 L HN 0.728 nan 8.230 nan 0.000 0.420 115 A N 2.821 125.690 122.820 0.081 0.000 2.582 115 A HA 0.632 4.974 4.320 0.036 0.000 0.297 115 A C -1.896 175.742 177.584 0.091 0.000 1.059 115 A CA -0.683 51.355 52.037 0.002 0.000 0.705 115 A CB 1.541 20.392 19.000 -0.248 0.000 1.279 115 A HN 0.726 nan 8.150 nan 0.000 0.404 116 N N -0.087 118.713 118.700 0.167 0.000 2.531 116 N HA 0.892 5.654 4.740 0.036 0.000 0.290 116 N C -0.352 175.252 175.510 0.158 0.000 1.257 116 N CA 0.333 53.520 53.050 0.229 0.000 0.863 116 N CB 1.920 40.517 38.487 0.183 0.000 1.320 116 N HN 1.144 nan 8.380 nan 0.000 0.538 117 S N -0.723 114.933 115.700 -0.073 0.000 2.636 117 S HA 0.696 5.188 4.470 0.036 0.000 0.266 117 S C -2.141 172.274 174.600 -0.310 0.000 1.147 117 S CA -0.831 57.178 58.200 -0.318 0.000 0.815 117 S CB 0.988 63.701 63.200 -0.812 0.000 1.119 117 S HN 0.460 nan 8.310 nan 0.000 0.470 118 L N 0.498 121.475 121.223 -0.411 0.000 2.455 118 L HA 0.877 5.239 4.340 0.036 0.000 0.264 118 L C -2.248 174.389 176.870 -0.388 0.000 0.968 118 L CA -0.428 54.274 54.840 -0.231 0.000 0.827 118 L CB 1.623 43.564 42.059 -0.198 0.000 1.317 118 L HN 0.790 nan 8.230 nan 0.000 0.407 119 F N 4.644 124.507 119.950 -0.144 0.000 2.507 119 F HA 0.801 5.350 4.527 0.038 0.000 0.325 119 F C -0.221 175.586 175.800 0.012 0.000 1.116 119 F CA -0.771 57.159 58.000 -0.117 0.000 0.930 119 F CB 2.131 41.126 39.000 -0.008 0.000 1.146 119 F HN 0.346 nan 8.300 nan 0.000 0.447 120 V N 2.908 122.786 119.914 -0.061 0.000 3.049 120 V HA 0.497 4.639 4.120 0.036 0.000 0.309 120 V C -0.918 175.071 176.094 -0.176 0.000 1.148 120 V CA -0.735 61.578 62.300 0.020 0.000 0.990 120 V CB 2.099 34.031 31.823 0.180 0.000 1.039 120 V HN 0.722 nan 8.190 nan 0.000 0.430 121 Q N 3.513 123.240 119.800 -0.121 0.000 2.333 121 Q HA 0.043 4.405 4.340 0.036 0.000 0.299 121 Q C 0.990 177.029 176.000 0.065 0.000 1.067 121 Q CA 1.203 56.940 55.803 -0.110 0.000 0.943 121 Q CB 0.494 29.241 28.738 0.016 0.000 1.233 121 Q HN 0.818 nan 8.270 nan 0.000 0.401 122 N N 2.433 121.138 118.700 0.008 0.000 2.058 122 N HA -0.116 4.646 4.740 0.036 0.000 0.191 122 N C 1.181 176.705 175.510 0.023 0.000 1.037 122 N CA 1.629 54.700 53.050 0.034 0.000 0.848 122 N CB -0.377 38.095 38.487 -0.025 0.000 1.021 122 N HN 0.746 nan 8.380 nan 0.000 0.422 123 G N -0.938 107.863 108.800 0.001 0.000 2.534 123 G HA2 -0.109 3.872 3.960 0.036 0.000 0.217 123 G HA3 -0.109 3.872 3.960 0.036 0.000 0.217 123 G C 0.431 175.171 174.900 -0.267 0.000 1.128 123 G CA -0.375 44.680 45.100 -0.075 0.000 0.784 123 G HN 0.272 nan 8.290 nan 0.000 0.542 124 F N 2.489 122.316 119.950 -0.205 0.000 2.543 124 F HA 0.369 4.918 4.527 0.037 0.000 0.375 124 F C 0.514 176.262 175.800 -0.088 0.000 1.075 124 F CA -0.968 56.918 58.000 -0.191 0.000 1.225 124 F CB 0.251 39.230 39.000 -0.034 0.000 1.099 124 F HN 0.168 nan 8.300 nan 0.000 0.561 125 H N 3.888 122.587 119.070 -0.619 0.000 2.533 125 H HA 0.728 5.305 4.556 0.036 0.000 0.343 125 H C -0.969 173.959 175.328 -0.667 0.000 1.160 125 H CA -1.229 54.565 56.048 -0.424 0.000 1.218 125 H CB 2.137 31.742 29.762 -0.261 0.000 1.566 125 H HN 0.551 nan 8.280 nan 0.000 0.522 126 V N 1.696 121.532 119.914 -0.130 0.000 3.147 126 V HA 0.172 4.314 4.120 0.036 0.000 0.306 126 V C -0.828 175.309 176.094 0.072 0.000 1.209 126 V CA -1.019 61.252 62.300 -0.048 0.000 1.023 126 V CB 2.161 34.094 31.823 0.184 0.000 1.059 126 V HN 0.981 nan 8.190 nan 0.000 0.435 127 N N 3.489 122.240 118.700 0.085 0.000 2.034 127 N HA -0.111 4.651 4.740 0.036 0.000 0.293 127 N C 0.933 176.545 175.510 0.170 0.000 1.336 127 N CA 1.030 54.145 53.050 0.109 0.000 0.819 127 N CB 0.580 39.125 38.487 0.097 0.000 1.071 127 N HN 0.742 nan 8.380 nan 0.000 0.495 128 E N 2.821 123.074 120.200 0.089 0.000 2.204 128 E HA -0.132 4.240 4.350 0.036 0.000 0.194 128 E C -0.185 176.459 176.600 0.072 0.000 0.989 128 E CA 0.847 57.285 56.400 0.062 0.000 0.824 128 E CB 0.133 29.842 29.700 0.016 0.000 0.756 128 E HN 0.733 nan 8.360 nan 0.000 0.477 129 E N -0.610 119.649 120.200 0.098 0.000 2.422 129 E HA 0.006 4.378 4.350 0.036 0.000 0.267 129 E C 0.061 176.784 176.600 0.206 0.000 1.466 129 E CA -0.253 56.208 56.400 0.102 0.000 1.767 129 E CB 0.017 29.766 29.700 0.082 0.000 1.471 129 E HN 0.114 nan 8.360 nan 0.000 0.446 130 F N -1.188 118.772 119.950 0.018 0.000 2.764 130 F HA 0.173 4.721 4.527 0.035 0.000 0.393 130 F C 0.560 176.373 175.800 0.021 0.000 0.854 130 F CA 0.008 58.029 58.000 0.035 0.000 1.003 130 F CB 0.099 39.123 39.000 0.040 0.000 1.085 130 F HN 0.028 nan 8.300 nan 0.000 0.592 131 L N 0.538 121.659 121.223 -0.171 0.000 1.993 131 L HA -0.142 4.219 4.340 0.036 0.000 0.206 131 L C 2.256 178.988 176.870 -0.231 0.000 1.074 131 L CA 1.954 56.630 54.840 -0.273 0.000 0.746 131 L CB -0.582 41.413 42.059 -0.106 0.000 0.896 131 L HN 0.134 nan 8.230 nan 0.000 0.435 132 Q N -1.008 118.707 119.800 -0.141 0.000 2.096 132 Q HA -0.274 4.088 4.340 0.036 0.000 0.204 132 Q C 2.011 177.881 176.000 -0.217 0.000 0.982 132 Q CA 1.893 57.606 55.803 -0.150 0.000 0.850 132 Q CB -0.294 28.375 28.738 -0.116 0.000 0.901 132 Q HN 0.279 nan 8.270 nan 0.000 0.422 133 M N 0.026 119.515 119.600 -0.185 0.000 2.352 133 M HA -0.269 4.233 4.480 0.036 0.000 0.260 133 M C 1.597 177.817 176.300 -0.134 0.000 1.068 133 M CA 1.801 56.999 55.300 -0.169 0.000 1.082 133 M CB -0.482 32.166 32.600 0.081 0.000 1.262 133 M HN 0.242 nan 8.290 nan 0.000 0.444 134 L N -0.619 120.510 121.223 -0.157 0.000 1.944 134 L HA -0.331 4.031 4.340 0.036 0.000 0.218 134 L C 2.371 179.239 176.870 -0.003 0.000 1.075 134 L CA 1.932 56.745 54.840 -0.045 0.000 0.767 134 L CB -1.039 40.815 42.059 -0.342 0.000 0.890 134 L HN 0.326 nan 8.230 nan 0.000 0.434 135 K N -0.680 119.650 120.400 -0.117 0.000 2.108 135 K HA -0.305 4.036 4.320 0.036 0.000 0.219 135 K C 2.065 178.621 176.600 -0.074 0.000 1.054 135 K CA 2.094 58.327 56.287 -0.090 0.000 0.945 135 K CB -0.289 32.143 32.500 -0.115 0.000 0.728 135 K HN 0.321 nan 8.250 nan 0.000 0.462 136 M N -1.026 118.476 119.600 -0.163 0.000 2.115 136 M HA -0.102 4.400 4.480 0.036 0.000 0.261 136 M C 2.169 178.417 176.300 -0.087 0.000 1.079 136 M CA 1.588 56.773 55.300 -0.193 0.000 1.143 136 M CB -0.430 31.933 32.600 -0.395 0.000 1.332 136 M HN 0.200 nan 8.290 nan 0.000 0.421 137 Y N -0.971 119.321 120.300 -0.013 0.000 2.133 137 Y HA -0.184 4.387 4.550 0.035 0.000 0.287 137 Y C 1.889 177.630 175.900 -0.266 0.000 1.134 137 Y CA 0.769 58.779 58.100 -0.151 0.000 1.133 137 Y CB -0.240 38.117 38.460 -0.173 0.000 0.987 137 Y HN 0.070 nan 8.280 nan 0.000 0.502 138 F N -0.199 119.838 119.950 0.146 0.000 2.732 138 F HA 0.120 4.667 4.527 0.034 0.000 0.303 138 F C 0.903 176.729 175.800 0.043 0.000 1.110 138 F CA -0.041 58.010 58.000 0.085 0.000 1.355 138 F CB -0.303 38.736 39.000 0.065 0.000 1.081 138 F HN 0.102 nan 8.300 nan 0.000 0.565 139 N N 1.201 119.985 118.700 0.141 0.000 2.710 139 N HA -0.218 4.544 4.740 0.036 0.000 0.249 139 N C 0.070 175.628 175.510 0.081 0.000 1.059 139 N CA 0.524 53.623 53.050 0.082 0.000 0.720 139 N CB -0.762 37.771 38.487 0.078 0.000 0.983 139 N HN 0.299 nan 8.380 nan 0.000 0.544 140 A N 0.423 123.283 122.820 0.068 0.000 2.406 140 A HA 0.245 4.586 4.320 0.036 0.000 0.243 140 A C 0.358 177.915 177.584 -0.045 0.000 1.082 140 A CA 0.237 52.276 52.037 0.003 0.000 0.786 140 A CB 0.324 19.284 19.000 -0.066 0.000 1.029 140 A HN 0.414 nan 8.150 nan 0.000 0.495 141 E N 1.061 121.208 120.200 -0.089 0.000 2.101 141 E HA 0.338 4.710 4.350 0.036 0.000 0.260 141 E C -1.271 175.153 176.600 -0.293 0.000 0.897 141 E CA -0.469 55.860 56.400 -0.118 0.000 0.744 141 E CB 1.492 31.188 29.700 -0.008 0.000 1.140 141 E HN 0.357 nan 8.360 nan 0.000 0.419 142 V N 4.839 124.592 119.914 -0.267 0.000 2.352 142 V HA 0.048 4.189 4.120 0.036 0.000 0.253 142 V C 0.020 175.822 176.094 -0.486 0.000 1.083 142 V CA -0.290 61.786 62.300 -0.373 0.000 0.993 142 V CB -0.444 31.212 31.823 -0.278 0.000 1.111 142 V HN 0.529 nan 8.190 nan 0.000 0.490 143 N N 3.563 121.863 118.700 -0.666 0.000 2.400 143 N HA 0.384 5.146 4.740 0.036 0.000 0.288 143 N C -0.455 174.673 175.510 -0.637 0.000 1.024 143 N CA -0.549 52.129 53.050 -0.620 0.000 0.894 143 N CB 1.375 39.422 38.487 -0.733 0.000 1.173 143 N HN 0.558 nan 8.380 nan 0.000 0.487 144 H N 0.759 119.711 119.070 -0.197 0.000 2.562 144 H HA 0.363 4.941 4.556 0.037 0.000 0.314 144 H C 0.466 175.694 175.328 -0.167 0.000 1.079 144 H CA -0.428 55.525 56.048 -0.160 0.000 1.349 144 H CB 1.325 31.029 29.762 -0.098 0.000 1.432 144 H HN 0.316 nan 8.280 nan 0.000 0.479 145 V N 0.259 120.066 119.914 -0.179 0.000 3.105 145 V HA 0.433 4.574 4.120 0.036 0.000 0.311 145 V C -0.521 175.372 176.094 -0.336 0.000 1.282 145 V CA -1.057 61.102 62.300 -0.235 0.000 1.065 145 V CB 2.355 34.001 31.823 -0.295 0.000 1.136 145 V HN 0.588 nan 8.190 nan 0.000 0.469 146 D N -0.850 119.372 120.400 -0.297 0.000 2.404 146 D HA 0.445 5.107 4.640 0.036 0.000 0.267 146 D C 0.135 176.336 176.300 -0.165 0.000 1.194 146 D CA -0.529 53.343 54.000 -0.213 0.000 0.910 146 D CB 0.391 41.142 40.800 -0.083 0.000 1.090 146 D HN 0.346 nan 8.370 nan 0.000 0.511 147 F N 1.174 121.032 119.950 -0.153 0.000 2.529 147 F HA -0.100 4.448 4.527 0.036 0.000 0.297 147 F C 2.575 178.288 175.800 -0.145 0.000 1.114 147 F CA 0.855 58.694 58.000 -0.268 0.000 1.467 147 F CB -0.752 38.047 39.000 -0.335 0.000 1.096 147 F HN 0.381 nan 8.300 nan 0.000 0.586 148 S N -0.767 114.981 115.700 0.080 0.000 2.387 148 S HA -0.126 4.366 4.470 0.036 0.000 0.226 148 S C 1.323 175.971 174.600 0.080 0.000 1.026 148 S CA 0.464 58.704 58.200 0.067 0.000 0.972 148 S CB -0.407 62.816 63.200 0.038 0.000 0.814 148 S HN 0.335 nan 8.310 nan 0.000 0.477 149 Q N 2.339 122.183 119.800 0.074 0.000 2.903 149 Q HA 0.214 4.575 4.340 0.036 0.000 0.295 149 Q C 0.583 176.672 176.000 0.149 0.000 1.157 149 Q CA -0.154 55.700 55.803 0.086 0.000 0.930 149 Q CB -1.040 27.733 28.738 0.059 0.000 1.571 149 Q HN 0.667 nan 8.270 nan 0.000 0.440 150 N N -0.177 118.641 118.700 0.197 0.000 1.970 150 N HA -0.325 4.436 4.740 0.036 0.000 0.150 150 N C 1.542 177.225 175.510 0.288 0.000 0.677 150 N CA 2.180 55.420 53.050 0.317 0.000 0.844 150 N CB -0.361 38.237 38.487 0.185 0.000 0.892 150 N HN 0.170 nan 8.380 nan 0.000 1.171 151 V N 1.136 121.139 119.914 0.148 0.000 2.287 151 V HA -0.263 3.879 4.120 0.036 0.000 0.248 151 V C 2.469 178.642 176.094 0.132 0.000 1.053 151 V CA 2.109 64.472 62.300 0.104 0.000 1.027 151 V CB -1.061 30.798 31.823 0.060 0.000 0.646 151 V HN 0.503 nan 8.190 nan 0.000 0.447 152 A N -0.176 122.720 122.820 0.127 0.000 1.940 152 A HA -0.165 4.177 4.320 0.036 0.000 0.219 152 A C 2.340 180.011 177.584 0.146 0.000 1.176 152 A CA 2.235 54.339 52.037 0.112 0.000 0.631 152 A CB -0.636 18.412 19.000 0.080 0.000 0.814 152 A HN 0.390 nan 8.150 nan 0.000 0.446 153 V N -0.556 119.486 119.914 0.214 0.000 2.591 153 V HA -0.104 4.038 4.120 0.036 0.000 0.249 153 V C 2.930 179.258 176.094 0.391 0.000 1.053 153 V CA 1.477 63.918 62.300 0.235 0.000 1.068 153 V CB -1.120 30.763 31.823 0.099 0.000 0.689 153 V HN 0.604 nan 8.190 nan 0.000 0.462 154 A N 1.310 124.428 122.820 0.495 0.000 1.855 154 A HA -0.264 4.077 4.320 0.036 0.000 0.215 154 A C 2.240 179.904 177.584 0.132 0.000 1.191 154 A CA 1.985 54.164 52.037 0.236 0.000 0.613 154 A CB -0.867 18.124 19.000 -0.014 0.000 0.829 154 A HN 0.593 nan 8.150 nan 0.000 0.442 155 N N 0.586 119.355 118.700 0.116 0.000 2.037 155 N HA -0.191 4.571 4.740 0.036 0.000 0.196 155 N C 1.733 177.317 175.510 0.123 0.000 1.034 155 N CA 2.327 55.433 53.050 0.094 0.000 0.861 155 N CB -0.477 38.060 38.487 0.083 0.000 1.039 155 N HN 0.387 nan 8.380 nan 0.000 0.427 156 S N 1.644 117.429 115.700 0.143 0.000 2.492 156 S HA -0.182 4.310 4.470 0.036 0.000 0.234 156 S C 2.214 176.930 174.600 0.195 0.000 1.050 156 S CA 1.826 60.135 58.200 0.181 0.000 1.203 156 S CB -0.800 62.510 63.200 0.182 0.000 1.161 156 S HN 0.423 nan 8.310 nan 0.000 0.417 157 I N 2.379 122.968 120.570 0.031 0.000 2.181 157 I HA -0.328 3.863 4.170 0.036 0.000 0.247 157 I C 2.143 178.345 176.117 0.142 0.000 1.081 157 I CA 1.599 62.827 61.300 -0.119 0.000 1.340 157 I CB -0.803 37.000 38.000 -0.330 0.000 1.036 157 I HN 0.400 nan 8.210 nan 0.000 0.417 158 N N 0.360 119.131 118.700 0.117 0.000 2.142 158 N HA -0.192 4.569 4.740 0.036 0.000 0.186 158 N C 1.929 177.531 175.510 0.153 0.000 1.023 158 N CA 0.647 53.764 53.050 0.112 0.000 0.852 158 N CB -0.090 38.433 38.487 0.061 0.000 0.998 158 N HN 0.207 nan 8.380 nan 0.000 0.424 159 K N 0.383 120.884 120.400 0.168 0.000 2.280 159 K HA -0.148 4.193 4.320 0.036 0.000 0.202 159 K C 1.534 178.274 176.600 0.233 0.000 1.047 159 K CA 0.722 57.105 56.287 0.159 0.000 0.942 159 K CB -0.115 32.474 32.500 0.148 0.000 0.739 159 K HN 0.325 nan 8.250 nan 0.000 0.457 160 W N 0.919 122.310 121.300 0.151 0.000 2.463 160 W HA -0.195 4.484 4.660 0.032 0.000 0.316 160 W C 2.004 178.673 176.519 0.251 0.000 1.170 160 W CA 2.094 59.589 57.345 0.250 0.000 1.355 160 W CB -0.570 29.107 29.460 0.361 0.000 1.159 160 W HN -0.115 nan 8.180 nan 0.000 0.487 161 V N -0.434 119.757 119.914 0.463 0.000 2.490 161 V HA -0.237 3.904 4.120 0.036 0.000 0.250 161 V C 1.676 177.800 176.094 0.050 0.000 1.061 161 V CA 2.478 64.909 62.300 0.218 0.000 1.064 161 V CB -1.156 30.841 31.823 0.290 0.000 0.670 161 V HN 0.423 nan 8.190 nan 0.000 0.461 162 E N 0.274 120.512 120.200 0.064 0.000 2.526 162 E HA -0.123 4.249 4.350 0.036 0.000 0.198 162 E C 1.771 178.329 176.600 -0.071 0.000 1.091 162 E CA 0.724 57.123 56.400 -0.001 0.000 0.880 162 E CB -0.199 29.514 29.700 0.022 0.000 0.873 162 E HN 0.863 nan 8.360 nan 0.000 0.527 163 N N -1.141 117.489 118.700 -0.116 0.000 2.382 163 N HA -0.012 4.750 4.740 0.036 0.000 0.200 163 N C 0.432 175.680 175.510 -0.437 0.000 1.122 163 N CA -0.037 52.863 53.050 -0.250 0.000 0.870 163 N CB 0.400 38.745 38.487 -0.236 0.000 1.176 163 N HN 0.104 nan 8.380 nan 0.000 0.474 164 Y N 0.640 120.673 120.300 -0.445 0.000 2.485 164 Y HA 0.174 4.742 4.550 0.030 0.000 0.260 164 Y C 0.880 176.567 175.900 -0.354 0.000 1.173 164 Y CA 0.510 58.337 58.100 -0.456 0.000 1.252 164 Y CB 0.951 39.018 38.460 -0.656 0.000 1.123 164 Y HN 0.103 nan 8.280 nan 0.000 0.524 165 T N -4.666 109.747 114.554 -0.235 0.000 3.460 165 T HA 0.137 4.508 4.350 0.036 0.000 0.304 165 T C 0.388 174.854 174.700 -0.390 0.000 0.991 165 T CA -0.299 61.670 62.100 -0.217 0.000 0.975 165 T CB -0.706 68.171 68.868 0.015 0.000 1.196 165 T HN 0.354 nan 8.240 nan 0.000 0.490 166 N N 1.332 119.699 118.700 -0.556 0.000 2.708 166 N HA -0.284 4.477 4.740 0.036 0.000 0.251 166 N C -0.296 175.096 175.510 -0.197 0.000 1.123 166 N CA 0.675 53.469 53.050 -0.427 0.000 0.739 166 N CB -1.166 37.004 38.487 -0.529 0.000 1.113 166 N HN 0.635 nan 8.380 nan 0.000 0.561 167 S N -2.632 112.981 115.700 -0.145 0.000 3.576 167 S HA -0.190 4.302 4.470 0.036 0.000 0.294 167 S C 0.696 175.274 174.600 -0.036 0.000 1.224 167 S CA 0.771 58.926 58.200 -0.075 0.000 0.866 167 S CB -1.355 61.802 63.200 -0.072 0.000 1.017 167 S HN 0.354 nan 8.310 nan 0.000 0.597 168 L N -0.699 120.515 121.223 -0.016 0.000 2.375 168 L HA 0.305 4.666 4.340 0.036 0.000 0.215 168 L C 0.523 177.400 176.870 0.011 0.000 1.108 168 L CA 1.366 56.215 54.840 0.015 0.000 0.830 168 L CB 0.046 42.142 42.059 0.061 0.000 0.959 168 L HN 0.379 nan 8.230 nan 0.000 0.457 169 L N -0.777 120.450 121.223 0.007 0.000 2.445 169 L HA 0.258 4.620 4.340 0.036 0.000 0.252 169 L C 1.084 177.958 176.870 0.006 0.000 1.105 169 L CA 0.213 55.056 54.840 0.005 0.000 0.943 169 L CB 0.807 42.871 42.059 0.009 0.000 1.277 169 L HN -0.049 nan 8.230 nan 0.000 0.465 170 K N 0.096 120.496 120.400 0.000 0.000 2.228 170 K HA 0.044 4.385 4.320 0.036 0.000 0.202 170 K C -0.418 176.185 176.600 0.005 0.000 1.051 170 K CA 0.900 57.189 56.287 0.003 0.000 0.960 170 K CB 0.177 32.675 32.500 -0.003 0.000 0.743 170 K HN 0.472 nan 8.250 nan 0.000 0.458 171 D N 0.697 121.094 120.400 -0.005 0.000 2.432 171 D HA 0.108 4.770 4.640 0.036 0.000 0.265 171 D C 0.181 176.467 176.300 -0.024 0.000 1.160 171 D CA -0.131 53.859 54.000 -0.017 0.000 0.911 171 D CB 1.161 41.945 40.800 -0.026 0.000 1.052 171 D HN -0.101 nan 8.370 nan 0.000 0.508 172 L N 1.122 122.337 121.223 -0.012 0.000 2.046 172 L HA 0.273 4.635 4.340 0.036 0.000 0.203 172 L C 0.464 177.302 176.870 -0.053 0.000 1.111 172 L CA 0.790 55.620 54.840 -0.017 0.000 0.769 172 L CB 0.240 42.316 42.059 0.027 0.000 0.914 172 L HN 0.165 nan 8.230 nan 0.000 0.448 173 V N 0.099 119.971 119.914 -0.070 0.000 2.863 173 V HA 0.318 4.459 4.120 0.036 0.000 0.307 173 V C -0.056 175.883 176.094 -0.258 0.000 1.061 173 V CA -0.323 61.882 62.300 -0.158 0.000 1.024 173 V CB 1.869 33.620 31.823 -0.121 0.000 1.049 173 V HN 0.481 nan 8.190 nan 0.000 0.471 174 S N 4.922 120.377 115.700 -0.408 0.000 2.634 174 S HA 0.534 5.026 4.470 0.036 0.000 0.296 174 S C -2.078 172.100 174.600 -0.704 0.000 1.104 174 S CA -0.900 57.053 58.200 -0.411 0.000 0.920 174 S CB 2.111 65.164 63.200 -0.245 0.000 1.111 174 S HN 0.746 nan 8.310 nan 0.000 0.493 175 P HA -0.143 nan 4.420 nan 0.000 0.221 175 P C 0.792 177.903 177.300 -0.315 0.000 1.145 175 P CA 1.148 64.012 63.100 -0.393 0.000 0.795 175 P CB 0.306 31.927 31.700 -0.131 0.000 0.775 176 E N 0.254 120.291 120.200 -0.272 0.000 2.216 176 E HA -0.114 4.257 4.350 0.036 0.000 0.192 176 E C 1.223 177.714 176.600 -0.182 0.000 0.988 176 E CA 0.912 57.211 56.400 -0.168 0.000 0.834 176 E CB -0.361 29.263 29.700 -0.125 0.000 0.772 176 E HN 0.395 nan 8.360 nan 0.000 0.479 177 D N -0.661 119.549 120.400 -0.317 0.000 2.312 177 D HA -0.028 4.633 4.640 0.036 0.000 0.211 177 D C 0.331 176.606 176.300 -0.041 0.000 0.964 177 D CA 0.470 54.340 54.000 -0.216 0.000 0.877 177 D CB 0.016 40.656 40.800 -0.267 0.000 0.924 177 D HN 0.080 nan 8.370 nan 0.000 0.515 178 F N -0.393 119.478 119.950 -0.132 0.000 2.378 178 F HA 0.138 4.688 4.527 0.038 0.000 0.325 178 F C 1.534 177.266 175.800 -0.113 0.000 1.097 178 F CA -1.396 56.503 58.000 -0.168 0.000 1.079 178 F CB 1.160 40.087 39.000 -0.123 0.000 1.240 178 F HN -0.351 nan 8.300 nan 0.000 0.519 179 V N -0.378 119.519 119.914 -0.030 0.000 1.673 179 V HA -0.362 3.780 4.120 0.036 0.000 0.043 179 V C 0.491 176.518 176.094 -0.111 0.000 0.454 179 V CA 1.664 63.931 62.300 -0.056 0.000 1.475 179 V CB -2.918 28.878 31.823 -0.045 0.000 1.750 179 V HN 0.861 nan 8.190 nan 0.000 0.770 180 T N 1.469 115.940 114.554 -0.139 0.000 2.754 180 T HA 0.121 4.492 4.350 0.036 0.000 0.282 180 T C 1.195 175.803 174.700 -0.154 0.000 0.923 180 T CA 0.319 62.241 62.100 -0.296 0.000 1.164 180 T CB 0.325 68.861 68.868 -0.555 0.000 0.873 180 T HN 0.493 nan 8.240 nan 0.000 0.537 181 N N 2.295 120.866 118.700 -0.213 0.000 2.482 181 N HA 0.152 4.913 4.740 0.036 0.000 0.179 181 N C 0.034 175.595 175.510 0.084 0.000 1.039 181 N CA 0.398 53.306 53.050 -0.235 0.000 0.884 181 N CB 0.308 38.216 38.487 -0.966 0.000 1.113 181 N HN 0.305 nan 8.380 nan 0.000 0.440 182 L N -0.550 120.659 121.223 -0.023 0.000 2.235 182 L HA 0.768 5.130 4.340 0.036 0.000 0.260 182 L C -0.686 176.147 176.870 -0.062 0.000 1.025 182 L CA -0.976 53.944 54.840 0.134 0.000 0.836 182 L CB 1.562 43.666 42.059 0.074 0.000 1.395 182 L HN -0.041 nan 8.230 nan 0.000 0.443 183 A N 1.058 123.915 122.820 0.061 0.000 2.364 183 A HA 0.506 4.848 4.320 0.036 0.000 0.303 183 A C -1.789 175.832 177.584 0.061 0.000 1.078 183 A CA -0.483 51.535 52.037 -0.032 0.000 0.970 183 A CB 0.042 18.964 19.000 -0.129 0.000 1.497 183 A HN 0.333 nan 8.150 nan 0.000 0.376 184 L N 2.513 123.743 121.223 0.012 0.000 2.367 184 L HA 0.586 4.948 4.340 0.036 0.000 0.275 184 L C -0.249 176.615 176.870 -0.009 0.000 1.129 184 L CA 0.207 55.050 54.840 0.004 0.000 0.839 184 L CB 0.496 42.545 42.059 -0.018 0.000 1.133 184 L HN 0.607 nan 8.230 nan 0.000 0.453 185 I N 3.867 124.425 120.570 -0.021 0.000 2.619 185 I HA 0.420 4.612 4.170 0.036 0.000 0.292 185 I C -0.085 176.100 176.117 0.112 0.000 1.100 185 I CA -0.311 60.995 61.300 0.011 0.000 1.043 185 I CB 2.112 40.066 38.000 -0.076 0.000 1.239 185 I HN 0.510 nan 8.210 nan 0.000 0.420 186 N N 4.053 122.880 118.700 0.211 0.000 2.240 186 N HA 0.848 5.609 4.740 0.036 0.000 0.302 186 N C -1.805 173.881 175.510 0.292 0.000 1.106 186 N CA -0.515 52.698 53.050 0.271 0.000 0.778 186 N CB 2.755 41.357 38.487 0.192 0.000 1.431 186 N HN 0.694 nan 8.380 nan 0.000 0.479 187 A N 2.707 125.676 122.820 0.249 0.000 2.411 187 A HA 0.495 4.837 4.320 0.036 0.000 0.285 187 A C -1.067 176.604 177.584 0.145 0.000 1.129 187 A CA -0.550 51.584 52.037 0.162 0.000 0.736 187 A CB 0.730 19.769 19.000 0.064 0.000 1.186 187 A HN 0.341 nan 8.150 nan 0.000 0.445 188 V N 2.794 122.807 119.914 0.164 0.000 2.439 188 V HA 0.456 4.598 4.120 0.036 0.000 0.282 188 V C -0.837 175.395 176.094 0.231 0.000 1.039 188 V CA -0.265 62.144 62.300 0.181 0.000 0.913 188 V CB 1.282 33.200 31.823 0.159 0.000 0.983 188 V HN 0.792 nan 8.190 nan 0.000 0.460 189 Y N 6.369 126.724 120.300 0.092 0.000 2.322 189 Y HA 0.599 5.162 4.550 0.022 0.000 0.324 189 Y C -1.297 174.662 175.900 0.098 0.000 1.027 189 Y CA -1.294 56.846 58.100 0.067 0.000 1.179 189 Y CB 1.404 39.874 38.460 0.017 0.000 1.136 189 Y HN 0.569 nan 8.280 nan 0.000 0.449 190 F N 7.166 126.768 119.950 -0.579 0.000 2.422 190 F HA 0.742 5.282 4.527 0.021 0.000 0.333 190 F C -1.165 174.138 175.800 -0.829 0.000 1.095 190 F CA -0.678 56.984 58.000 -0.563 0.000 1.038 190 F CB 1.182 39.960 39.000 -0.370 0.000 1.156 190 F HN 0.398 nan 8.300 nan 0.000 0.483 191 K N 4.097 123.400 120.400 -1.829 0.000 2.729 191 K HA 0.456 4.798 4.320 0.036 0.000 0.269 191 K C -1.090 174.789 176.600 -1.202 0.000 1.065 191 K CA -0.241 55.218 56.287 -1.381 0.000 1.000 191 K CB 1.081 33.109 32.500 -0.785 0.000 1.283 191 K HN 0.970 nan 8.250 nan 0.000 0.491 192 G N 1.814 109.806 108.800 -1.347 0.000 2.798 192 G HA2 0.515 4.497 3.960 0.036 0.000 0.286 192 G HA3 0.515 4.497 3.960 0.036 0.000 0.286 192 G C -1.274 173.411 174.900 -0.358 0.000 1.389 192 G CA -0.528 44.174 45.100 -0.664 0.000 0.894 192 G HN 0.361 nan 8.290 nan 0.000 0.488 193 N N -0.588 118.098 118.700 -0.023 0.000 2.314 193 N HA 0.325 5.087 4.740 0.036 0.000 0.294 193 N C -0.724 174.946 175.510 0.266 0.000 1.029 193 N CA -0.509 52.572 53.050 0.053 0.000 0.845 193 N CB 1.348 39.873 38.487 0.063 0.000 1.321 193 N HN 0.559 nan 8.380 nan 0.000 0.481 194 W N 1.791 123.265 121.300 0.289 0.000 2.409 194 W HA -0.063 4.618 4.660 0.036 0.000 0.338 194 W C 1.854 178.427 176.519 0.091 0.000 1.273 194 W CA -0.136 57.283 57.345 0.124 0.000 1.299 194 W CB 0.807 30.316 29.460 0.082 0.000 1.192 194 W HN 0.564 nan 8.180 nan 0.000 0.565 195 K N 1.491 122.080 120.400 0.316 0.000 2.063 195 K HA -0.185 4.157 4.320 0.036 0.000 0.208 195 K C 0.874 177.558 176.600 0.139 0.000 1.048 195 K CA 1.360 57.763 56.287 0.194 0.000 0.928 195 K CB -0.040 32.553 32.500 0.156 0.000 0.713 195 K HN 0.269 nan 8.250 nan 0.000 0.442 196 S N 1.464 117.244 115.700 0.135 0.000 2.532 196 S HA 0.122 4.613 4.470 0.036 0.000 0.256 196 S C -1.014 173.583 174.600 -0.005 0.000 1.298 196 S CA -1.004 57.205 58.200 0.015 0.000 1.166 196 S CB 0.545 63.669 63.200 -0.127 0.000 1.022 196 S HN 0.266 nan 8.310 nan 0.000 0.480 197 Q N 3.061 122.917 119.800 0.094 0.000 2.373 197 Q HA 0.390 4.752 4.340 0.036 0.000 0.255 197 Q C -0.485 175.499 176.000 -0.028 0.000 0.980 197 Q CA -0.365 55.537 55.803 0.165 0.000 0.882 197 Q CB 0.451 29.384 28.738 0.325 0.000 1.249 197 Q HN 0.541 nan 8.270 nan 0.000 0.438 198 F N 0.490 120.454 119.950 0.023 0.000 2.480 198 F HA 0.179 4.729 4.527 0.037 0.000 0.319 198 F C 1.088 176.894 175.800 0.010 0.000 1.230 198 F CA -0.283 57.687 58.000 -0.051 0.000 1.285 198 F CB 0.497 39.450 39.000 -0.078 0.000 1.208 198 F HN 0.292 nan 8.300 nan 0.000 0.579 199 R N 2.118 122.740 120.500 0.204 0.000 2.346 199 R HA 0.218 4.580 4.340 0.036 0.000 0.311 199 R C -1.965 174.424 176.300 0.149 0.000 0.983 199 R CA -1.727 54.457 56.100 0.140 0.000 0.880 199 R CB 1.146 31.505 30.300 0.099 0.000 1.100 199 R HN 0.281 nan 8.270 nan 0.000 0.453 200 P HA -0.030 nan 4.420 nan 0.000 0.234 200 P C 0.001 177.358 177.300 0.095 0.000 1.167 200 P CA 0.832 63.993 63.100 0.101 0.000 0.763 200 P CB 0.527 32.278 31.700 0.085 0.000 0.835 201 E N -0.433 119.827 120.200 0.100 0.000 2.474 201 E HA 0.035 4.407 4.350 0.036 0.000 0.194 201 E C 0.979 177.653 176.600 0.124 0.000 1.041 201 E CA 0.241 56.700 56.400 0.097 0.000 0.874 201 E CB -0.290 29.459 29.700 0.082 0.000 0.914 201 E HN 0.201 nan 8.360 nan 0.000 0.498 202 N N -0.249 118.546 118.700 0.158 0.000 2.203 202 N HA 0.035 4.797 4.740 0.036 0.000 0.207 202 N C -0.595 175.042 175.510 0.212 0.000 1.130 202 N CA 0.172 53.355 53.050 0.223 0.000 0.861 202 N CB 0.924 39.619 38.487 0.347 0.000 1.005 202 N HN -0.078 nan 8.380 nan 0.000 0.507 203 T N 1.751 116.394 114.554 0.149 0.000 2.727 203 T HA 0.390 4.762 4.350 0.036 0.000 0.295 203 T C 0.345 175.128 174.700 0.138 0.000 0.915 203 T CA -0.153 62.014 62.100 0.112 0.000 1.066 203 T CB 0.700 69.611 68.868 0.070 0.000 0.891 203 T HN -0.053 nan 8.240 nan 0.000 0.516 204 R N 1.557 122.171 120.500 0.190 0.000 2.744 204 R HA 0.515 4.877 4.340 0.036 0.000 0.279 204 R C 0.018 176.525 176.300 0.345 0.000 0.977 204 R CA -0.689 55.560 56.100 0.249 0.000 0.906 204 R CB 1.056 31.538 30.300 0.304 0.000 1.197 204 R HN 0.461 nan 8.270 nan 0.000 0.463 205 T N 2.460 117.164 114.554 0.251 0.000 2.946 205 T HA 0.198 4.570 4.350 0.036 0.000 0.311 205 T C -0.581 174.362 174.700 0.405 0.000 1.063 205 T CA 0.835 63.085 62.100 0.250 0.000 1.139 205 T CB 0.052 68.997 68.868 0.129 0.000 0.994 205 T HN 0.159 nan 8.240 nan 0.000 0.547 206 F N 0.025 120.003 119.950 0.048 0.000 2.664 206 F HA 0.447 4.997 4.527 0.038 0.000 0.317 206 F C -0.042 175.790 175.800 0.053 0.000 1.108 206 F CA -1.209 56.812 58.000 0.035 0.000 0.957 206 F CB 1.916 40.940 39.000 0.041 0.000 1.365 206 F HN 0.340 nan 8.300 nan 0.000 0.475 207 S N 1.917 117.733 115.700 0.193 0.000 2.532 207 S HA 0.325 4.816 4.470 0.036 0.000 0.318 207 S C -0.922 173.791 174.600 0.187 0.000 1.083 207 S CA -0.352 57.937 58.200 0.147 0.000 1.131 207 S CB 0.001 63.230 63.200 0.048 0.000 0.973 207 S HN 0.394 nan 8.310 nan 0.000 0.468 208 F N 3.579 123.570 119.950 0.068 0.000 2.472 208 F HA 0.270 4.824 4.527 0.045 0.000 0.364 208 F C 0.399 176.211 175.800 0.020 0.000 1.090 208 F CA 0.027 58.052 58.000 0.041 0.000 1.188 208 F CB 0.438 39.451 39.000 0.022 0.000 1.105 208 F HN 0.299 nan 8.300 nan 0.000 0.536 209 T N 7.086 121.554 114.554 -0.144 0.000 2.853 209 T HA 0.135 4.506 4.350 0.036 0.000 0.317 209 T C -0.004 174.630 174.700 -0.109 0.000 1.059 209 T CA -0.784 61.284 62.100 -0.052 0.000 0.954 209 T CB 0.397 69.213 68.868 -0.085 0.000 0.994 209 T HN 0.420 nan 8.240 nan 0.000 0.479 210 K N 2.125 122.624 120.400 0.165 0.000 2.336 210 K HA 0.010 4.352 4.320 0.036 0.000 0.262 210 K C 0.630 177.261 176.600 0.051 0.000 0.992 210 K CA -0.038 56.373 56.287 0.207 0.000 0.927 210 K CB 0.614 33.252 32.500 0.230 0.000 0.956 210 K HN 0.419 nan 8.250 nan 0.000 0.495 211 D N 1.234 121.659 120.400 0.041 0.000 2.311 211 D HA -0.168 4.494 4.640 0.036 0.000 0.212 211 D C 0.919 177.228 176.300 0.016 0.000 0.972 211 D CA 0.990 54.995 54.000 0.009 0.000 0.887 211 D CB 0.057 40.865 40.800 0.013 0.000 0.915 211 D HN 0.518 nan 8.370 nan 0.000 0.497 212 D N 0.465 120.886 120.400 0.035 0.000 2.378 212 D HA -0.114 4.548 4.640 0.036 0.000 0.227 212 D C 0.313 176.626 176.300 0.023 0.000 1.012 212 D CA 0.319 54.337 54.000 0.030 0.000 0.905 212 D CB -0.004 40.820 40.800 0.040 0.000 0.895 212 D HN 0.174 nan 8.370 nan 0.000 0.532 213 E N -1.332 118.879 120.200 0.018 0.000 3.496 213 E HA -0.186 4.186 4.350 0.036 0.000 0.300 213 E C -0.295 176.317 176.600 0.020 0.000 0.877 213 E CA 0.516 56.921 56.400 0.010 0.000 1.050 213 E CB -1.388 28.315 29.700 0.004 0.000 1.532 213 E HN 0.212 nan 8.360 nan 0.000 0.447 214 S N -0.141 115.582 115.700 0.038 0.000 2.686 214 S HA 0.429 4.920 4.470 0.036 0.000 0.270 214 S C 0.162 174.801 174.600 0.064 0.000 1.194 214 S CA -0.538 57.690 58.200 0.046 0.000 0.990 214 S CB 1.599 64.830 63.200 0.052 0.000 1.029 214 S HN 0.201 nan 8.310 nan 0.000 0.560 215 E N -0.056 120.182 120.200 0.064 0.000 2.288 215 E HA 0.653 5.025 4.350 0.036 0.000 0.268 215 E C -1.815 174.840 176.600 0.092 0.000 0.885 215 E CA -0.607 55.841 56.400 0.081 0.000 0.767 215 E CB 1.962 31.692 29.700 0.050 0.000 1.220 215 E HN 0.268 nan 8.360 nan 0.000 0.427 216 V N 3.517 123.507 119.914 0.126 0.000 2.577 216 V HA 0.122 4.264 4.120 0.036 0.000 0.294 216 V C -0.659 175.501 176.094 0.110 0.000 1.052 216 V CA -0.980 61.377 62.300 0.095 0.000 0.891 216 V CB 1.645 33.506 31.823 0.063 0.000 1.017 216 V HN 0.608 nan 8.190 nan 0.000 0.436 217 Q N 2.953 122.799 119.800 0.077 0.000 2.392 217 Q HA 0.621 4.983 4.340 0.036 0.000 0.262 217 Q C -0.621 175.432 176.000 0.089 0.000 1.003 217 Q CA 0.117 55.972 55.803 0.086 0.000 0.888 217 Q CB 1.769 30.543 28.738 0.061 0.000 1.260 217 Q HN 0.626 nan 8.270 nan 0.000 0.435 218 I N 2.136 122.778 120.570 0.121 0.000 2.842 218 I HA 0.212 4.404 4.170 0.036 0.000 0.296 218 I C -2.673 173.521 176.117 0.128 0.000 1.538 218 I CA -1.934 59.429 61.300 0.105 0.000 0.994 218 I CB 2.671 40.727 38.000 0.092 0.000 1.372 218 I HN 0.422 nan 8.210 nan 0.000 0.478 219 P HA 0.229 nan 4.420 nan 0.000 0.276 219 P C -1.071 176.258 177.300 0.049 0.000 1.264 219 P CA -0.233 62.916 63.100 0.082 0.000 0.769 219 P CB 0.559 32.293 31.700 0.057 0.000 0.840 220 M N 4.649 124.269 119.600 0.032 0.000 2.129 220 M HA 0.349 4.851 4.480 0.036 0.000 0.348 220 M C 0.274 176.499 176.300 -0.125 0.000 1.116 220 M CA -0.536 54.692 55.300 -0.120 0.000 1.022 220 M CB 1.167 33.488 32.600 -0.464 0.000 1.599 220 M HN 0.321 nan 8.290 nan 0.000 0.449 221 M N 3.761 123.226 119.600 -0.225 0.000 2.216 221 M HA 0.268 4.769 4.480 0.036 0.000 0.356 221 M C -0.997 175.205 176.300 -0.164 0.000 1.205 221 M CA -0.242 54.855 55.300 -0.338 0.000 1.122 221 M CB 0.834 32.845 32.600 -0.981 0.000 1.571 221 M HN 0.501 nan 8.290 nan 0.000 0.464 222 Y N 3.091 123.374 120.300 -0.028 0.000 2.492 222 Y HA 0.551 5.122 4.550 0.035 0.000 0.346 222 Y C -1.202 174.755 175.900 0.094 0.000 0.997 222 Y CA -0.624 57.431 58.100 -0.076 0.000 1.025 222 Y CB 1.647 39.997 38.460 -0.185 0.000 1.263 222 Y HN 0.741 nan 8.280 nan 0.000 0.454 223 Q N 4.373 123.358 119.800 -1.359 0.000 2.666 223 Q HA 0.241 4.602 4.340 0.036 0.000 0.276 223 Q C -2.296 173.150 176.000 -0.924 0.000 0.952 223 Q CA -1.045 54.105 55.803 -1.088 0.000 0.850 223 Q CB 1.676 30.023 28.738 -0.653 0.000 1.512 223 Q HN 0.774 nan 8.270 nan 0.000 0.395 224 Q N 1.397 120.844 119.800 -0.587 0.000 2.400 224 Q HA 0.646 5.007 4.340 0.036 0.000 0.255 224 Q C -1.087 174.748 176.000 -0.275 0.000 1.008 224 Q CA -0.142 55.478 55.803 -0.306 0.000 0.841 224 Q CB 1.197 29.836 28.738 -0.166 0.000 1.220 224 Q HN 0.796 nan 8.270 nan 0.000 0.474 225 G N 2.526 111.165 108.800 -0.267 0.000 2.798 225 G HA2 0.332 4.313 3.960 0.036 0.000 0.286 225 G HA3 0.332 4.313 3.960 0.036 0.000 0.286 225 G C -1.412 172.827 174.900 -1.102 0.000 1.389 225 G CA -0.618 44.052 45.100 -0.716 0.000 0.894 225 G HN 0.518 nan 8.290 nan 0.000 0.488 226 E N -0.050 119.457 120.200 -1.155 0.000 2.052 226 E HA 0.526 4.897 4.350 0.036 0.000 0.283 226 E C -1.145 174.845 176.600 -1.016 0.000 1.071 226 E CA 0.095 56.000 56.400 -0.825 0.000 0.851 226 E CB 0.334 29.740 29.700 -0.491 0.000 1.066 226 E HN 0.201 nan 8.360 nan 0.000 0.396 227 F N 1.691 121.558 119.950 -0.139 0.000 2.593 227 F HA 0.381 4.931 4.527 0.040 0.000 0.320 227 F C -0.506 175.288 175.800 -0.009 0.000 1.060 227 F CA -1.194 56.784 58.000 -0.037 0.000 0.940 227 F CB 0.772 39.740 39.000 -0.055 0.000 1.268 227 F HN 0.216 nan 8.300 nan 0.000 0.475 228 Y N 1.761 122.182 120.300 0.202 0.000 2.531 228 Y HA 0.239 4.812 4.550 0.038 0.000 0.347 228 Y C -0.385 175.635 175.900 0.199 0.000 1.024 228 Y CA -0.491 57.695 58.100 0.144 0.000 1.306 228 Y CB -0.443 38.078 38.460 0.102 0.000 1.149 228 Y HN 0.385 nan 8.280 nan 0.000 0.527 229 Y N 1.910 122.277 120.300 0.113 0.000 2.446 229 Y HA 0.827 5.397 4.550 0.035 0.000 0.338 229 Y C -0.051 175.862 175.900 0.022 0.000 1.055 229 Y CA -1.690 56.443 58.100 0.055 0.000 1.101 229 Y CB 2.086 40.563 38.460 0.028 0.000 1.221 229 Y HN 0.621 nan 8.280 nan 0.000 0.460 230 G N 4.342 112.740 108.800 -0.670 0.000 2.768 230 G HA2 0.461 4.443 3.960 0.036 0.000 0.297 230 G HA3 0.461 4.443 3.960 0.036 0.000 0.297 230 G C -2.019 172.467 174.900 -0.690 0.000 1.430 230 G CA -0.952 43.794 45.100 -0.590 0.000 1.030 230 G HN 0.565 nan 8.290 nan 0.000 0.553 231 E N 0.542 120.250 120.200 -0.820 0.000 2.183 231 E HA 0.671 5.043 4.350 0.036 0.000 0.271 231 E C -1.327 174.818 176.600 -0.758 0.000 0.919 231 E CA -0.578 55.472 56.400 -0.583 0.000 0.781 231 E CB 2.323 31.769 29.700 -0.423 0.000 1.140 231 E HN 0.302 nan 8.360 nan 0.000 0.402 232 F N 0.161 119.792 119.950 -0.532 0.000 2.576 232 F HA 0.295 4.845 4.527 0.038 0.000 0.313 232 F C 0.279 176.010 175.800 -0.115 0.000 1.078 232 F CA -0.981 56.820 58.000 -0.332 0.000 0.921 232 F CB 1.832 40.636 39.000 -0.327 0.000 1.232 232 F HN 0.222 nan 8.300 nan 0.000 0.459 233 S N 0.883 116.706 115.700 0.205 0.000 2.579 233 S HA 0.219 4.711 4.470 0.036 0.000 0.275 233 S C 0.182 174.988 174.600 0.344 0.000 1.345 233 S CA -0.237 58.092 58.200 0.215 0.000 1.031 233 S CB 0.962 64.243 63.200 0.133 0.000 0.892 233 S HN 0.753 nan 8.310 nan 0.000 0.529 234 D N -0.277 120.279 120.400 0.259 0.000 2.680 234 D HA 0.256 4.917 4.640 0.036 0.000 0.295 234 D C 0.673 177.038 176.300 0.108 0.000 1.097 234 D CA 0.460 54.580 54.000 0.200 0.000 0.952 234 D CB -0.685 40.220 40.800 0.175 0.000 1.491 234 D HN 0.900 nan 8.370 nan 0.000 0.486 235 G N 1.178 110.013 108.800 0.060 0.000 2.963 235 G HA2 0.060 4.042 3.960 0.036 0.000 0.262 235 G HA3 0.060 4.042 3.960 0.036 0.000 0.262 235 G C -0.276 174.704 174.900 0.133 0.000 1.043 235 G CA -0.141 45.013 45.100 0.090 0.000 1.223 235 G HN 0.904 nan 8.290 nan 0.000 0.574 236 I N -0.128 120.523 120.570 0.134 0.000 2.512 236 I HA 0.757 4.949 4.170 0.036 0.000 0.287 236 I C -0.160 176.060 176.117 0.172 0.000 1.069 236 I CA -1.773 59.609 61.300 0.137 0.000 1.056 236 I CB 1.546 39.555 38.000 0.015 0.000 1.229 236 I HN 0.375 nan 8.210 nan 0.000 0.429 237 Y N 3.213 123.562 120.300 0.082 0.000 2.352 237 Y HA 0.702 5.273 4.550 0.035 0.000 0.326 237 Y C -0.044 175.885 175.900 0.048 0.000 1.166 237 Y CA -1.058 57.079 58.100 0.061 0.000 1.182 237 Y CB 0.536 39.032 38.460 0.061 0.000 1.216 237 Y HN 0.634 nan 8.280 nan 0.000 0.474 238 Q N 1.112 120.936 119.800 0.040 0.000 2.237 238 Q HA 0.744 5.105 4.340 0.036 0.000 0.219 238 Q C -1.281 174.636 176.000 -0.138 0.000 0.999 238 Q CA -1.077 54.695 55.803 -0.051 0.000 0.959 238 Q CB 1.812 30.660 28.738 0.183 0.000 1.173 238 Q HN 0.625 nan 8.270 nan 0.000 0.527 239 V N 1.441 121.254 119.914 -0.168 0.000 2.752 239 V HA 0.381 4.523 4.120 0.036 0.000 0.302 239 V C -1.615 174.465 176.094 -0.023 0.000 1.133 239 V CA -0.659 61.478 62.300 -0.271 0.000 0.919 239 V CB 1.978 33.407 31.823 -0.655 0.000 1.026 239 V HN 0.502 nan 8.190 nan 0.000 0.429 240 L N 3.780 124.995 121.223 -0.013 0.000 2.386 240 L HA 0.715 5.076 4.340 0.036 0.000 0.271 240 L C -0.517 176.356 176.870 0.004 0.000 0.993 240 L CA 0.062 54.942 54.840 0.065 0.000 0.819 240 L CB 1.997 44.052 42.059 -0.007 0.000 1.294 240 L HN 0.818 nan 8.230 nan 0.000 0.414 241 E N 5.506 125.755 120.200 0.081 0.000 2.182 241 E HA 0.457 4.828 4.350 0.036 0.000 0.258 241 E C -1.567 175.085 176.600 0.087 0.000 0.879 241 E CA -0.466 55.950 56.400 0.027 0.000 0.754 241 E CB 1.024 30.704 29.700 -0.032 0.000 1.162 241 E HN 0.631 nan 8.360 nan 0.000 0.419 242 I N 7.085 127.638 120.570 -0.029 0.000 2.330 242 I HA 0.378 4.570 4.170 0.036 0.000 0.289 242 I C -2.128 173.970 176.117 -0.031 0.000 1.001 242 I CA -2.227 59.065 61.300 -0.013 0.000 1.193 242 I CB 1.496 39.273 38.000 -0.373 0.000 1.345 242 I HN 0.368 nan 8.210 nan 0.000 0.461 243 P HA 0.269 nan 4.420 nan 0.000 0.282 243 P C -1.312 175.954 177.300 -0.057 0.000 1.259 243 P CA -0.283 62.792 63.100 -0.042 0.000 0.826 243 P CB 1.126 32.871 31.700 0.075 0.000 1.064 244 Y N -0.774 119.620 120.300 0.158 0.000 2.518 244 Y HA 0.186 4.758 4.550 0.036 0.000 0.332 244 Y C 1.757 177.736 175.900 0.132 0.000 1.276 244 Y CA -0.452 57.730 58.100 0.137 0.000 1.418 244 Y CB 0.170 38.651 38.460 0.035 0.000 1.527 244 Y HN 0.361 nan 8.280 nan 0.000 0.549 245 E N 0.619 121.006 120.200 0.312 0.000 3.683 245 E HA -0.151 4.221 4.350 0.036 0.000 0.238 245 E C -0.786 175.968 176.600 0.257 0.000 1.382 245 E CA 0.531 57.074 56.400 0.238 0.000 1.291 245 E CB -0.754 29.066 29.700 0.200 0.000 1.188 245 E HN 0.475 nan 8.360 nan 0.000 0.415 246 D N -0.363 120.164 120.400 0.212 0.000 2.593 246 D HA 0.038 4.700 4.640 0.036 0.000 0.241 246 D C 0.506 176.889 176.300 0.139 0.000 1.257 246 D CA -0.024 54.072 54.000 0.159 0.000 0.828 246 D CB 0.570 41.451 40.800 0.136 0.000 1.049 246 D HN 0.212 nan 8.370 nan 0.000 0.490 247 E N -0.202 120.099 120.200 0.170 0.000 2.244 247 E HA 0.096 4.468 4.350 0.036 0.000 0.196 247 E C 0.514 177.115 176.600 0.003 0.000 0.939 247 E CA 0.366 56.846 56.400 0.133 0.000 0.884 247 E CB 1.377 31.269 29.700 0.320 0.000 0.850 247 E HN 0.189 nan 8.360 nan 0.000 0.481 248 I N 0.982 121.494 120.570 -0.097 0.000 2.525 248 I HA 0.339 4.531 4.170 0.036 0.000 0.301 248 I C 0.199 176.341 176.117 0.042 0.000 0.992 248 I CA -0.538 60.700 61.300 -0.103 0.000 1.162 248 I CB 1.653 39.447 38.000 -0.344 0.000 1.332 248 I HN -0.186 nan 8.210 nan 0.000 0.458 249 S N 4.302 119.994 115.700 -0.013 0.000 2.618 249 S HA 0.632 5.124 4.470 0.036 0.000 0.277 249 S C -0.803 173.799 174.600 0.004 0.000 1.138 249 S CA -0.661 57.496 58.200 -0.071 0.000 0.844 249 S CB 2.507 65.620 63.200 -0.145 0.000 1.127 249 S HN 0.607 nan 8.310 nan 0.000 0.474 250 M N 3.182 122.791 119.600 0.014 0.000 2.043 250 M HA 0.524 5.026 4.480 0.036 0.000 0.322 250 M C -1.517 174.819 176.300 0.060 0.000 0.962 250 M CA -0.209 55.161 55.300 0.115 0.000 0.927 250 M CB 0.535 33.309 32.600 0.290 0.000 1.466 250 M HN 0.565 nan 8.290 nan 0.000 0.412 251 M N 6.011 125.651 119.600 0.066 0.000 2.108 251 M HA 0.409 4.910 4.480 0.036 0.000 0.354 251 M C -1.267 175.062 176.300 0.049 0.000 1.229 251 M CA -0.381 54.944 55.300 0.041 0.000 1.081 251 M CB 0.952 33.613 32.600 0.103 0.000 1.606 251 M HN 0.647 nan 8.290 nan 0.000 0.467 252 L N 2.932 124.148 121.223 -0.012 0.000 2.295 252 L HA 0.672 5.034 4.340 0.036 0.000 0.285 252 L C 0.071 176.908 176.870 -0.055 0.000 1.035 252 L CA -0.709 54.136 54.840 0.009 0.000 0.806 252 L CB 1.610 43.676 42.059 0.013 0.000 1.214 252 L HN 0.733 nan 8.230 nan 0.000 0.426 253 A N 4.508 127.350 122.820 0.037 0.000 2.293 253 A HA 0.675 5.017 4.320 0.036 0.000 0.312 253 A C -1.084 176.573 177.584 0.121 0.000 1.309 253 A CA -0.350 51.735 52.037 0.081 0.000 0.839 253 A CB 0.825 19.983 19.000 0.263 0.000 1.155 253 A HN 0.498 nan 8.150 nan 0.000 0.501 254 L N 2.976 124.282 121.223 0.138 0.000 2.362 254 L HA 0.782 5.143 4.340 0.036 0.000 0.271 254 L C 0.438 177.412 176.870 0.174 0.000 1.002 254 L CA 0.176 55.088 54.840 0.121 0.000 0.818 254 L CB 2.090 44.198 42.059 0.082 0.000 1.298 254 L HN 0.753 nan 8.230 nan 0.000 0.420 255 S N 3.777 119.541 115.700 0.106 0.000 2.753 255 S HA 0.723 5.215 4.470 0.036 0.000 0.302 255 S C -0.117 174.520 174.600 0.062 0.000 1.104 255 S CA -0.950 57.314 58.200 0.106 0.000 0.968 255 S CB 1.017 64.245 63.200 0.046 0.000 1.278 255 S HN 0.618 nan 8.310 nan 0.000 0.549 256 R N 0.470 120.998 120.500 0.048 0.000 2.500 256 R HA 0.300 4.662 4.340 0.036 0.000 0.277 256 R C 0.221 176.515 176.300 -0.011 0.000 1.026 256 R CA -0.770 55.344 56.100 0.023 0.000 1.058 256 R CB 0.280 30.597 30.300 0.029 0.000 1.078 256 R HN 0.596 nan 8.270 nan 0.000 0.509 257 Q N 2.799 122.580 119.800 -0.031 0.000 2.263 257 Q HA -0.068 4.294 4.340 0.036 0.000 0.175 257 Q C -0.007 175.968 176.000 -0.042 0.000 0.826 257 Q CA 0.379 56.146 55.803 -0.059 0.000 1.045 257 Q CB -1.133 27.565 28.738 -0.066 0.000 1.140 257 Q HN 0.530 nan 8.270 nan 0.000 0.461 258 V N 1.547 121.453 119.914 -0.012 0.000 3.202 258 V HA -0.210 3.932 4.120 0.036 0.000 0.242 258 V C -2.268 173.816 176.094 -0.016 0.000 1.933 258 V CA -0.309 61.987 62.300 -0.008 0.000 1.763 258 V CB 0.084 31.910 31.823 0.004 0.000 0.860 258 V HN 0.408 nan 8.190 nan 0.000 0.435 259 P HA 0.172 nan 4.420 nan 0.000 0.271 259 P C 0.521 177.810 177.300 -0.019 0.000 1.233 259 P CA -0.173 62.917 63.100 -0.017 0.000 0.789 259 P CB 0.471 32.165 31.700 -0.011 0.000 0.951 260 L N 0.917 122.132 121.223 -0.013 0.000 2.492 260 L HA 0.161 4.523 4.340 0.036 0.000 0.223 260 L C 1.751 178.609 176.870 -0.021 0.000 1.132 260 L CA 1.394 56.226 54.840 -0.012 0.000 0.850 260 L CB -1.110 40.954 42.059 0.009 0.000 0.966 260 L HN 0.336 nan 8.230 nan 0.000 0.454 261 A N -1.065 121.744 122.820 -0.017 0.000 2.169 261 A HA -0.022 4.319 4.320 0.036 0.000 0.212 261 A C 2.097 179.663 177.584 -0.030 0.000 1.153 261 A CA 1.139 53.164 52.037 -0.019 0.000 0.756 261 A CB -0.919 18.076 19.000 -0.009 0.000 0.813 261 A HN 0.564 nan 8.150 nan 0.000 0.471 262 T N -3.184 111.347 114.554 -0.037 0.000 3.100 262 T HA 0.162 4.534 4.350 0.036 0.000 0.253 262 T C 1.242 175.896 174.700 -0.077 0.000 1.118 262 T CA 1.010 63.084 62.100 -0.043 0.000 1.058 262 T CB 0.052 68.901 68.868 -0.031 0.000 0.953 262 T HN 0.285 nan 8.240 nan 0.000 0.515 263 L N -0.280 120.881 121.223 -0.103 0.000 2.672 263 L HA 0.525 4.887 4.340 0.036 0.000 0.236 263 L C 1.995 178.787 176.870 -0.130 0.000 1.092 263 L CA 0.688 55.416 54.840 -0.187 0.000 0.887 263 L CB 0.089 41.991 42.059 -0.262 0.000 1.168 263 L HN 0.030 nan 8.230 nan 0.000 0.502 264 E N 1.108 121.265 120.200 -0.072 0.000 2.072 264 E HA -0.103 4.269 4.350 0.036 0.000 0.191 264 E C -0.786 175.783 176.600 -0.051 0.000 0.985 264 E CA 1.450 57.823 56.400 -0.046 0.000 0.801 264 E CB -0.905 28.781 29.700 -0.025 0.000 0.750 264 E HN 0.518 nan 8.360 nan 0.000 0.452 265 P HA -0.140 nan 4.420 nan 0.000 0.222 265 P C 1.308 178.575 177.300 -0.055 0.000 1.147 265 P CA 1.053 64.125 63.100 -0.045 0.000 0.790 265 P CB 0.059 31.737 31.700 -0.036 0.000 0.780 266 L N -0.963 120.218 121.223 -0.071 0.000 2.156 266 L HA 0.000 4.362 4.340 0.036 0.000 0.208 266 L C 1.692 178.500 176.870 -0.103 0.000 1.095 266 L CA 0.122 54.916 54.840 -0.076 0.000 0.770 266 L CB -0.740 41.266 42.059 -0.087 0.000 0.914 266 L HN -0.040 nan 8.230 nan 0.000 0.439 267 L N 1.709 122.866 121.223 -0.109 0.000 2.678 267 L HA -0.137 4.224 4.340 0.036 0.000 0.285 267 L C -0.007 176.777 176.870 -0.145 0.000 1.233 267 L CA 1.216 55.971 54.840 -0.141 0.000 0.920 267 L CB -0.010 41.997 42.059 -0.087 0.000 1.176 267 L HN 0.263 nan 8.230 nan 0.000 0.495 268 K N 1.914 122.192 120.400 -0.204 0.000 2.579 268 K HA 0.352 4.694 4.320 0.036 0.000 0.284 268 K C 0.331 176.807 176.600 -0.208 0.000 0.990 268 K CA -0.292 55.896 56.287 -0.165 0.000 0.880 268 K CB 1.659 34.078 32.500 -0.136 0.000 1.488 268 K HN 0.449 nan 8.250 nan 0.000 0.425 269 A N 1.070 123.800 122.820 -0.149 0.000 1.908 269 A HA -0.232 4.110 4.320 0.036 0.000 0.218 269 A C 1.645 179.126 177.584 -0.172 0.000 1.181 269 A CA 1.768 53.719 52.037 -0.144 0.000 0.627 269 A CB -0.634 18.311 19.000 -0.091 0.000 0.818 269 A HN 0.748 nan 8.150 nan 0.000 0.445 270 Q N -0.951 118.759 119.800 -0.150 0.000 2.482 270 Q HA 0.139 4.500 4.340 0.036 0.000 0.209 270 Q C 1.448 177.321 176.000 -0.211 0.000 0.961 270 Q CA 0.418 56.139 55.803 -0.138 0.000 0.945 270 Q CB -0.160 28.527 28.738 -0.084 0.000 1.012 270 Q HN 0.433 nan 8.270 nan 0.000 0.515 271 L N 0.633 121.646 121.223 -0.350 0.000 2.307 271 L HA 0.179 4.540 4.340 0.036 0.000 0.211 271 L C 1.713 177.953 176.870 -1.050 0.000 1.099 271 L CA 1.004 55.484 54.840 -0.601 0.000 0.816 271 L CB -0.145 41.541 42.059 -0.623 0.000 0.952 271 L HN 0.276 nan 8.230 nan 0.000 0.455 272 I N -1.119 118.973 120.570 -0.797 0.000 2.716 272 I HA -0.099 4.092 4.170 0.036 0.000 0.259 272 I C 2.191 178.150 176.117 -0.264 0.000 1.172 272 I CA 0.271 61.120 61.300 -0.751 0.000 1.478 272 I CB -0.007 37.754 38.000 -0.399 0.000 1.104 272 I HN 0.157 nan 8.210 nan 0.000 0.439 273 E N 1.003 121.094 120.200 -0.182 0.000 2.112 273 E HA -0.168 4.204 4.350 0.036 0.000 0.190 273 E C 1.853 178.473 176.600 0.034 0.000 0.979 273 E CA 1.017 57.393 56.400 -0.041 0.000 0.814 273 E CB 0.103 29.780 29.700 -0.038 0.000 0.762 273 E HN 0.317 nan 8.360 nan 0.000 0.460 274 E N -0.227 119.973 120.200 -0.000 0.000 2.409 274 E HA -0.105 4.267 4.350 0.036 0.000 0.198 274 E C 1.609 178.409 176.600 0.334 0.000 1.024 274 E CA 0.338 56.825 56.400 0.146 0.000 0.861 274 E CB -0.300 29.474 29.700 0.125 0.000 0.788 274 E HN 0.389 nan 8.360 nan 0.000 0.521 275 W N 0.198 121.454 121.300 -0.072 0.000 2.380 275 W HA -0.100 4.579 4.660 0.031 0.000 0.317 275 W C 1.633 178.195 176.519 0.071 0.000 1.196 275 W CA 0.761 58.041 57.345 -0.109 0.000 1.307 275 W CB 0.011 29.398 29.460 -0.121 0.000 1.157 275 W HN 0.031 nan 8.180 nan 0.000 0.483 276 A N 0.107 123.116 122.820 0.314 0.000 2.359 276 A HA 0.048 4.390 4.320 0.036 0.000 0.240 276 A C 0.339 178.030 177.584 0.179 0.000 1.306 276 A CA 0.428 52.588 52.037 0.205 0.000 0.898 276 A CB -0.685 18.392 19.000 0.129 0.000 0.956 276 A HN 0.260 nan 8.150 nan 0.000 0.497 277 N N -1.227 117.596 118.700 0.206 0.000 2.194 277 N HA 0.151 4.913 4.740 0.036 0.000 0.231 277 N C 0.354 175.965 175.510 0.169 0.000 1.247 277 N CA 0.598 53.743 53.050 0.159 0.000 0.884 277 N CB 1.004 39.570 38.487 0.131 0.000 1.146 277 N HN 0.227 nan 8.380 nan 0.000 0.516 278 S N -1.295 114.537 115.700 0.221 0.000 2.699 278 S HA 0.051 4.542 4.470 0.036 0.000 0.277 278 S C 0.281 174.956 174.600 0.125 0.000 1.062 278 S CA -0.331 57.964 58.200 0.159 0.000 1.116 278 S CB 0.866 64.194 63.200 0.215 0.000 0.977 278 S HN 0.090 nan 8.310 nan 0.000 0.498 279 V N 3.135 123.181 119.914 0.221 0.000 2.416 279 V HA 0.266 4.408 4.120 0.036 0.000 0.260 279 V C 0.067 176.266 176.094 0.174 0.000 1.018 279 V CA -0.173 62.240 62.300 0.189 0.000 1.120 279 V CB -0.826 31.150 31.823 0.255 0.000 1.081 279 V HN 0.282 nan 8.190 nan 0.000 0.474 280 K N 4.563 125.004 120.400 0.067 0.000 2.249 280 K HA 0.281 4.623 4.320 0.036 0.000 0.280 280 K C 0.228 176.811 176.600 -0.029 0.000 1.033 280 K CA -0.688 55.606 56.287 0.013 0.000 0.946 280 K CB 0.838 33.329 32.500 -0.016 0.000 1.005 280 K HN 0.789 nan 8.250 nan 0.000 0.469 281 K N 4.691 124.983 120.400 -0.180 0.000 2.338 281 K HA 0.017 4.359 4.320 0.036 0.000 0.290 281 K C -0.410 176.089 176.600 -0.168 0.000 1.069 281 K CA 0.106 56.209 56.287 -0.306 0.000 0.941 281 K CB 0.556 32.726 32.500 -0.551 0.000 1.023 281 K HN 0.595 nan 8.250 nan 0.000 0.477 282 Q N 3.308 123.045 119.800 -0.104 0.000 3.207 282 Q HA 0.249 4.611 4.340 0.036 0.000 0.224 282 Q C -0.324 175.592 176.000 -0.141 0.000 1.062 282 Q CA -1.018 54.737 55.803 -0.080 0.000 0.789 282 Q CB 0.439 29.183 28.738 0.010 0.000 2.631 282 Q HN 0.386 nan 8.270 nan 0.000 0.409 283 K N 1.242 121.570 120.400 -0.119 0.000 2.896 283 K HA 0.249 4.590 4.320 0.036 0.000 0.210 283 K C -0.392 176.128 176.600 -0.133 0.000 1.116 283 K CA -0.174 56.019 56.287 -0.157 0.000 1.050 283 K CB 1.023 33.448 32.500 -0.124 0.000 0.812 283 K HN 0.383 nan 8.250 nan 0.000 0.462 284 V N 0.847 120.689 119.914 -0.120 0.000 2.928 284 V HA -0.024 4.117 4.120 0.036 0.000 0.307 284 V C -0.242 175.823 176.094 -0.049 0.000 1.105 284 V CA 0.541 62.761 62.300 -0.134 0.000 1.223 284 V CB 0.982 32.645 31.823 -0.266 0.000 0.930 284 V HN 0.427 nan 8.190 nan 0.000 0.499 285 E N 4.452 124.615 120.200 -0.061 0.000 2.028 285 E HA 0.440 4.812 4.350 0.036 0.000 0.266 285 E C -0.404 176.161 176.600 -0.057 0.000 0.962 285 E CA -0.579 55.803 56.400 -0.031 0.000 0.784 285 E CB 1.361 31.125 29.700 0.106 0.000 1.114 285 E HN 0.850 nan 8.360 nan 0.000 0.414 286 V N 1.869 121.681 119.914 -0.171 0.000 2.904 286 V HA 0.409 4.550 4.120 0.036 0.000 0.305 286 V C -0.732 175.216 176.094 -0.243 0.000 1.067 286 V CA -0.365 61.837 62.300 -0.163 0.000 1.044 286 V CB 0.707 32.361 31.823 -0.281 0.000 1.050 286 V HN 0.528 nan 8.190 nan 0.000 0.475 287 Y N 3.227 123.549 120.300 0.036 0.000 2.563 287 Y HA 0.632 5.202 4.550 0.034 0.000 0.351 287 Y C -0.412 175.420 175.900 -0.114 0.000 1.087 287 Y CA -0.344 57.739 58.100 -0.028 0.000 1.272 287 Y CB 1.511 39.922 38.460 -0.081 0.000 1.095 287 Y HN 0.771 nan 8.280 nan 0.000 0.620 288 L N 5.719 126.885 121.223 -0.094 0.000 2.352 288 L HA 0.829 5.190 4.340 0.036 0.000 0.269 288 L C -2.622 174.149 176.870 -0.165 0.000 1.034 288 L CA -2.216 52.550 54.840 -0.124 0.000 0.806 288 L CB 1.826 43.760 42.059 -0.208 0.000 1.244 288 L HN 0.122 nan 8.230 nan 0.000 0.447 289 P HA 0.280 nan 4.420 nan 0.000 0.289 289 P C -1.682 175.697 177.300 0.132 0.000 1.293 289 P CA -0.895 62.233 63.100 0.047 0.000 0.897 289 P CB 1.503 33.275 31.700 0.119 0.000 1.166 290 R N 2.699 123.239 120.500 0.067 0.000 2.298 290 R HA 0.476 4.837 4.340 0.036 0.000 0.310 290 R C -0.898 175.509 176.300 0.178 0.000 1.068 290 R CA -0.169 55.965 56.100 0.057 0.000 0.957 290 R CB -0.271 30.036 30.300 0.012 0.000 1.003 290 R HN 0.567 nan 8.270 nan 0.000 0.454 291 F N 0.007 119.954 119.950 -0.005 0.000 2.665 291 F HA 0.409 4.941 4.527 0.009 0.000 0.308 291 F C -1.641 174.162 175.800 0.005 0.000 1.112 291 F CA -0.873 57.118 58.000 -0.016 0.000 0.972 291 F CB 2.019 40.993 39.000 -0.043 0.000 1.295 291 F HN 0.307 nan 8.300 nan 0.000 0.440 292 T N 3.322 117.949 114.554 0.122 0.000 2.949 292 T HA 0.671 5.043 4.350 0.036 0.000 0.300 292 T C -1.738 173.052 174.700 0.149 0.000 0.988 292 T CA -0.292 61.825 62.100 0.028 0.000 0.993 292 T CB 0.806 69.663 68.868 -0.017 0.000 0.984 292 T HN 1.495 nan 8.240 nan 0.000 0.442 293 V N 2.881 122.906 119.914 0.185 0.000 2.789 293 V HA 0.896 5.037 4.120 0.036 0.000 0.311 293 V C -0.811 175.344 176.094 0.101 0.000 1.073 293 V CA -1.036 61.356 62.300 0.153 0.000 0.921 293 V CB 1.915 33.856 31.823 0.196 0.000 1.009 293 V HN 0.947 nan 8.190 nan 0.000 0.426 294 E N 2.803 123.043 120.200 0.067 0.000 2.241 294 E HA 0.531 4.902 4.350 0.036 0.000 0.263 294 E C -1.096 175.527 176.600 0.040 0.000 0.882 294 E CA -0.701 55.727 56.400 0.047 0.000 0.769 294 E CB 2.653 32.370 29.700 0.028 0.000 1.185 294 E HN 0.819 nan 8.360 nan 0.000 0.415 295 Q N 2.013 121.840 119.800 0.045 0.000 2.195 295 Q HA 0.301 4.663 4.340 0.036 0.000 0.250 295 Q C -0.953 175.065 176.000 0.031 0.000 0.988 295 Q CA -0.651 55.179 55.803 0.045 0.000 0.911 295 Q CB 1.682 30.461 28.738 0.069 0.000 1.258 295 Q HN 0.682 nan 8.270 nan 0.000 0.475 296 E N 2.373 122.595 120.200 0.036 0.000 3.074 296 E HA 0.226 4.598 4.350 0.036 0.000 0.287 296 E C -1.101 175.528 176.600 0.049 0.000 1.194 296 E CA -0.296 56.119 56.400 0.025 0.000 0.836 296 E CB 0.466 30.167 29.700 0.003 0.000 1.468 296 E HN 0.559 nan 8.360 nan 0.000 0.383 297 I N 1.417 122.048 120.570 0.101 0.000 3.381 297 I HA 0.009 4.201 4.170 0.036 0.000 0.275 297 I C 0.709 176.869 176.117 0.071 0.000 1.252 297 I CA 0.592 61.949 61.300 0.095 0.000 1.292 297 I CB 0.360 38.441 38.000 0.135 0.000 1.396 297 I HN 0.334 nan 8.210 nan 0.000 0.637 298 D N 2.514 122.940 120.400 0.044 0.000 2.363 298 D HA 0.227 4.889 4.640 0.036 0.000 0.258 298 D C 0.628 176.934 176.300 0.009 0.000 1.259 298 D CA -0.282 53.731 54.000 0.021 0.000 0.921 298 D CB 0.505 41.307 40.800 0.004 0.000 1.201 298 D HN 0.376 nan 8.370 nan 0.000 0.524 299 L N 2.705 123.936 121.223 0.013 0.000 1.967 299 L HA -0.274 4.088 4.340 0.036 0.000 0.240 299 L C 2.524 179.376 176.870 -0.030 0.000 1.091 299 L CA 1.627 56.459 54.840 -0.014 0.000 0.836 299 L CB -0.680 41.370 42.059 -0.016 0.000 0.912 299 L HN 0.458 nan 8.230 nan 0.000 0.433 300 K N -0.853 119.514 120.400 -0.054 0.000 2.440 300 K HA -0.432 3.909 4.320 0.036 0.000 0.196 300 K C 1.609 178.186 176.600 -0.038 0.000 0.753 300 K CA 2.782 59.023 56.287 -0.077 0.000 1.072 300 K CB -0.723 31.731 32.500 -0.077 0.000 1.177 300 K HN 0.437 nan 8.250 nan 0.000 0.608 301 D N -0.307 120.083 120.400 -0.016 0.000 2.117 301 D HA -0.097 4.565 4.640 0.036 0.000 0.197 301 D C 1.807 178.109 176.300 0.003 0.000 0.987 301 D CA 1.717 55.719 54.000 0.004 0.000 0.829 301 D CB -0.120 40.683 40.800 0.005 0.000 0.961 301 D HN 0.610 nan 8.370 nan 0.000 0.460 302 I N -1.750 118.816 120.570 -0.006 0.000 2.361 302 I HA -0.168 4.024 4.170 0.036 0.000 0.251 302 I C 1.893 178.005 176.117 -0.009 0.000 1.133 302 I CA 1.011 62.305 61.300 -0.009 0.000 1.413 302 I CB -0.320 37.670 38.000 -0.017 0.000 1.073 302 I HN -0.023 nan 8.210 nan 0.000 0.424 303 L N 0.906 122.121 121.223 -0.014 0.000 2.027 303 L HA -0.174 4.188 4.340 0.036 0.000 0.206 303 L C 2.735 179.616 176.870 0.019 0.000 1.074 303 L CA 1.514 56.348 54.840 -0.009 0.000 0.745 303 L CB -0.497 41.543 42.059 -0.031 0.000 0.898 303 L HN 0.229 nan 8.230 nan 0.000 0.433 304 K N 0.758 121.178 120.400 0.035 0.000 2.057 304 K HA -0.074 4.268 4.320 0.036 0.000 0.207 304 K C 1.492 178.116 176.600 0.039 0.000 1.049 304 K CA 1.422 57.749 56.287 0.066 0.000 0.931 304 K CB -0.281 32.273 32.500 0.090 0.000 0.714 304 K HN 0.212 nan 8.250 nan 0.000 0.440 305 A N -0.201 122.634 122.820 0.024 0.000 2.416 305 A HA 0.220 4.562 4.320 0.036 0.000 0.252 305 A C 0.774 178.362 177.584 0.007 0.000 1.353 305 A CA 0.304 52.349 52.037 0.014 0.000 0.996 305 A CB -0.268 18.737 19.000 0.009 0.000 0.961 305 A HN 0.294 nan 8.150 nan 0.000 0.523 306 L N -3.858 117.371 121.223 0.010 0.000 3.503 306 L HA 0.397 4.758 4.340 0.036 0.000 0.327 306 L C 1.387 178.263 176.870 0.009 0.000 1.108 306 L CA 1.262 56.105 54.840 0.004 0.000 1.214 306 L CB 0.414 42.471 42.059 -0.004 0.000 1.806 306 L HN 0.459 nan 8.230 nan 0.000 0.610 307 G N -1.255 107.557 108.800 0.020 0.000 4.278 307 G HA2 -0.107 3.875 3.960 0.036 0.000 0.160 307 G HA3 -0.107 3.875 3.960 0.036 0.000 0.160 307 G C -0.366 174.559 174.900 0.043 0.000 2.002 307 G CA -0.092 45.023 45.100 0.025 0.000 1.013 307 G HN -0.132 nan 8.290 nan 0.000 0.315 308 V N 2.451 122.393 119.914 0.046 0.000 2.703 308 V HA 0.270 4.411 4.120 0.036 0.000 0.300 308 V C 1.522 177.695 176.094 0.133 0.000 1.063 308 V CA 2.081 64.424 62.300 0.073 0.000 1.240 308 V CB 0.953 32.807 31.823 0.051 0.000 0.845 308 V HN 0.659 nan 8.190 nan 0.000 0.476 309 T N 3.140 117.781 114.554 0.144 0.000 3.043 309 T HA 0.164 4.536 4.350 0.036 0.000 0.272 309 T C 0.522 175.334 174.700 0.187 0.000 0.990 309 T CA -0.081 62.114 62.100 0.158 0.000 0.897 309 T CB 0.072 68.962 68.868 0.036 0.000 1.111 309 T HN 0.727 nan 8.240 nan 0.000 0.529 329 L N 2.661 123.666 121.223 -0.363 0.000 2.543 329 L HA 0.269 4.631 4.340 0.036 0.000 0.285 329 L C 0.921 177.672 176.870 -0.199 0.000 1.236 329 L CA 0.797 55.468 54.840 -0.282 0.000 0.871 329 L CB -0.420 41.435 42.059 -0.339 0.000 1.121 329 L HN 0.647 nan 8.230 nan 0.000 0.501 330 S N -0.464 115.161 115.700 -0.125 0.000 2.614 330 S HA 0.511 5.003 4.470 0.036 0.000 0.230 330 S C 0.240 174.790 174.600 -0.083 0.000 0.952 330 S CA -0.312 57.842 58.200 -0.076 0.000 0.949 330 S CB -0.340 62.823 63.200 -0.063 0.000 0.786 330 S HN 0.798 nan 8.310 nan 0.000 0.478 331 K N -1.382 118.950 120.400 -0.114 0.000 3.663 331 K HA 0.529 4.871 4.320 0.036 0.000 0.413 331 K C -2.223 174.313 176.600 -0.106 0.000 1.089 331 K CA 0.019 56.249 56.287 -0.095 0.000 0.860 331 K CB 0.560 33.015 32.500 -0.074 0.000 1.492 331 K HN 0.356 nan 8.250 nan 0.000 0.517 332 A N 0.580 123.354 122.820 -0.077 0.000 2.555 332 A HA 0.659 5.000 4.320 0.036 0.000 0.297 332 A C -1.966 175.602 177.584 -0.026 0.000 1.060 332 A CA -0.417 51.585 52.037 -0.058 0.000 0.710 332 A CB 1.866 20.825 19.000 -0.069 0.000 1.282 332 A HN 0.604 nan 8.150 nan 0.000 0.399 333 V N 2.710 122.624 119.914 0.000 0.000 2.612 333 V HA 0.739 4.881 4.120 0.036 0.000 0.301 333 V C -1.373 174.769 176.094 0.080 0.000 1.059 333 V CA -0.274 62.038 62.300 0.020 0.000 0.886 333 V CB 1.641 33.451 31.823 -0.021 0.000 1.007 333 V HN 1.351 nan 8.190 nan 0.000 0.426 334 H N 5.359 124.427 119.070 -0.003 0.000 2.621 334 H HA 0.843 5.432 4.556 0.055 0.000 0.360 334 H C -0.724 174.616 175.328 0.020 0.000 1.163 334 H CA -0.311 55.747 56.048 0.016 0.000 1.194 334 H CB 1.897 31.669 29.762 0.016 0.000 1.649 334 H HN 0.855 nan 8.280 nan 0.000 0.532 335 K N 2.249 122.264 120.400 -0.642 0.000 2.598 335 K HA 0.496 4.838 4.320 0.036 0.000 0.271 335 K C -1.973 174.393 176.600 -0.389 0.000 0.947 335 K CA -0.472 55.612 56.287 -0.338 0.000 0.854 335 K CB 1.268 33.680 32.500 -0.146 0.000 1.401 335 K HN 0.847 nan 8.250 nan 0.000 0.415 336 S N 0.601 116.201 115.700 -0.166 0.000 2.565 336 S HA 0.673 5.165 4.470 0.036 0.000 0.274 336 S C -1.040 173.565 174.600 0.009 0.000 1.144 336 S CA -0.821 57.338 58.200 -0.068 0.000 0.849 336 S CB 0.395 63.580 63.200 -0.026 0.000 1.103 336 S HN 1.084 nan 8.310 nan 0.000 0.455 337 C N 1.360 120.677 119.300 0.029 0.000 3.090 337 C HA 0.940 5.422 4.460 0.036 0.000 0.305 337 C C -0.705 174.309 174.990 0.039 0.000 1.292 337 C CA -0.760 58.282 59.018 0.040 0.000 1.482 337 C CB 0.351 28.108 27.740 0.028 0.000 1.897 337 C HN 1.240 nan 8.230 nan 0.000 0.469 338 I N 0.675 121.263 120.570 0.030 0.000 2.865 338 I HA 0.580 4.772 4.170 0.036 0.000 0.302 338 I C -0.902 175.162 176.117 -0.088 0.000 1.140 338 I CA -0.195 61.097 61.300 -0.014 0.000 1.021 338 I CB 2.053 40.061 38.000 0.014 0.000 1.233 338 I HN 0.976 nan 8.210 nan 0.000 0.427 339 E N 6.354 126.466 120.200 -0.146 0.000 3.108 339 E HA 0.282 4.653 4.350 0.036 0.000 0.228 339 E C -1.441 175.001 176.600 -0.264 0.000 1.176 339 E CA -0.446 55.836 56.400 -0.195 0.000 0.881 339 E CB 1.249 30.884 29.700 -0.110 0.000 1.354 339 E HN 0.468 nan 8.360 nan 0.000 0.400 340 V N 3.382 123.006 119.914 -0.484 0.000 2.999 340 V HA 0.150 4.292 4.120 0.036 0.000 0.307 340 V C 0.435 176.433 176.094 -0.162 0.000 1.084 340 V CA 0.684 62.778 62.300 -0.343 0.000 1.155 340 V CB 0.552 31.997 31.823 -0.630 0.000 0.975 340 V HN 0.892 nan 8.190 nan 0.000 0.490 341 N N 0.083 118.824 118.700 0.068 0.000 3.717 341 N HA 0.137 4.899 4.740 0.036 0.000 0.239 341 N C 0.151 175.836 175.510 0.292 0.000 1.388 341 N CA -0.619 52.486 53.050 0.092 0.000 0.828 341 N CB 0.919 39.419 38.487 0.023 0.000 1.468 341 N HN 0.240 nan 8.380 nan 0.000 0.445 342 E N 0.245 120.568 120.200 0.206 0.000 2.048 342 E HA -0.244 4.127 4.350 0.036 0.000 0.202 342 E C 1.001 177.885 176.600 0.475 0.000 1.021 342 E CA 2.499 59.101 56.400 0.337 0.000 0.825 342 E CB -0.198 29.627 29.700 0.208 0.000 0.756 342 E HN 0.558 nan 8.360 nan 0.000 0.454 343 E N -0.955 119.402 120.200 0.261 0.000 2.012 343 E HA -0.021 4.351 4.350 0.036 0.000 0.197 343 E C 1.287 177.962 176.600 0.125 0.000 1.007 343 E CA 1.549 58.062 56.400 0.188 0.000 0.816 343 E CB -0.391 29.347 29.700 0.063 0.000 0.762 343 E HN 0.329 nan 8.360 nan 0.000 0.451 344 G N -1.803 106.910 108.800 -0.144 0.000 3.331 344 G HA2 0.377 4.359 3.960 0.036 0.000 0.153 344 G HA3 0.377 4.359 3.960 0.036 0.000 0.153 344 G C -0.944 173.544 174.900 -0.685 0.000 1.216 344 G CA 0.200 44.872 45.100 -0.714 0.000 1.426 344 G HN 0.270 nan 8.290 nan 0.000 0.705 345 S N -0.378 115.006 115.700 -0.526 0.000 2.548 345 S HA 0.537 5.029 4.470 0.036 0.000 0.278 345 S C -2.099 172.235 174.600 -0.444 0.000 1.150 345 S CA -0.182 57.782 58.200 -0.394 0.000 0.907 345 S CB 1.786 64.813 63.200 -0.288 0.000 1.108 345 S HN 0.735 nan 8.310 nan 0.000 0.459 346 E N 3.295 123.316 120.200 -0.299 0.000 2.325 346 E HA 0.666 5.038 4.350 0.036 0.000 0.248 346 E C -0.851 175.644 176.600 -0.175 0.000 0.912 346 E CA -0.637 55.569 56.400 -0.323 0.000 0.782 346 E CB 1.197 30.778 29.700 -0.199 0.000 1.264 346 E HN 0.801 nan 8.360 nan 0.000 0.417 347 A N 2.835 125.560 122.820 -0.158 0.000 2.384 347 A HA 1.006 5.347 4.320 0.036 0.000 0.312 347 A C -1.125 176.458 177.584 -0.001 0.000 1.113 347 A CA -0.123 51.901 52.037 -0.022 0.000 0.779 347 A CB 1.864 20.895 19.000 0.051 0.000 1.307 347 A HN 0.673 nan 8.150 nan 0.000 0.436 348 A N -0.699 122.174 122.820 0.088 0.000 2.610 348 A HA 0.984 5.326 4.320 0.036 0.000 0.291 348 A C -0.513 177.130 177.584 0.097 0.000 1.086 348 A CA 0.071 52.205 52.037 0.161 0.000 0.677 348 A CB 0.931 20.102 19.000 0.284 0.000 1.278 348 A HN 2.659 nan 8.150 nan 0.000 0.414 349 A N -0.652 122.225 122.820 0.096 0.000 2.568 349 A HA 1.119 5.460 4.320 0.036 0.000 0.291 349 A C -0.584 177.023 177.584 0.038 0.000 1.159 349 A CA -0.132 51.916 52.037 0.018 0.000 0.679 349 A CB 1.008 20.048 19.000 0.067 0.000 1.285 349 A HN 2.771 nan 8.150 nan 0.000 0.428 350 A N -0.340 122.462 122.820 -0.031 0.000 2.583 350 A HA 0.709 5.051 4.320 0.036 0.000 0.298 350 A C -0.836 176.774 177.584 0.042 0.000 1.055 350 A CA 0.063 52.139 52.037 0.064 0.000 0.714 350 A CB 0.822 19.876 19.000 0.090 0.000 1.277 350 A HN 1.516 nan 8.150 nan 0.000 0.406 351 S N -0.094 115.693 115.700 0.144 0.000 2.526 351 S HA 0.829 5.320 4.470 0.036 0.000 0.293 351 S C -0.053 174.605 174.600 0.097 0.000 1.092 351 S CA -0.116 58.181 58.200 0.161 0.000 0.980 351 S CB 2.014 65.351 63.200 0.228 0.000 1.048 351 S HN 1.707 nan 8.310 nan 0.000 0.483 352 G N 2.379 111.213 108.800 0.057 0.000 2.644 352 G HA2 0.537 4.518 3.960 0.036 0.000 0.300 352 G HA3 0.537 4.518 3.960 0.036 0.000 0.300 352 G C -0.656 174.235 174.900 -0.015 0.000 1.395 352 G CA -0.596 44.511 45.100 0.013 0.000 0.964 352 G HN 0.503 nan 8.290 nan 0.000 0.511 353 M N 4.137 123.720 119.600 -0.029 0.000 2.080 353 M HA 0.293 4.795 4.480 0.036 0.000 0.350 353 M C -0.581 175.670 176.300 -0.081 0.000 1.143 353 M CA -0.596 54.669 55.300 -0.059 0.000 1.064 353 M CB 1.200 33.766 32.600 -0.056 0.000 1.429 353 M HN 0.219 nan 8.290 nan 0.000 0.418 354 I N 2.972 123.480 120.570 -0.102 0.000 2.301 354 I HA 0.359 4.551 4.170 0.036 0.000 0.292 354 I C 0.682 176.702 176.117 -0.161 0.000 1.046 354 I CA -0.398 60.815 61.300 -0.146 0.000 1.282 354 I CB 0.441 38.373 38.000 -0.113 0.000 1.409 354 I HN 0.595 nan 8.210 nan 0.000 0.484 355 A N 5.880 128.597 122.820 -0.172 0.000 2.304 355 A HA 0.501 4.843 4.320 0.036 0.000 0.301 355 A C 0.715 178.197 177.584 -0.169 0.000 1.132 355 A CA -0.294 51.658 52.037 -0.143 0.000 0.819 355 A CB 0.881 19.823 19.000 -0.097 0.000 1.094 355 A HN 0.625 nan 8.150 nan 0.000 0.492 356 I N 0.670 121.169 120.570 -0.117 0.000 3.941 356 I HA 0.100 4.292 4.170 0.036 0.000 0.321 356 I C 0.823 176.876 176.117 -0.106 0.000 1.284 356 I CA 1.055 62.290 61.300 -0.107 0.000 1.226 356 I CB -0.112 37.857 38.000 -0.051 0.000 1.045 356 I HN 0.701 nan 8.210 nan 0.000 0.420 357 S N 0.000 115.644 115.700 -0.093 0.000 2.498 357 S HA 0.000 4.492 4.470 0.036 0.000 0.327 357 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 357 S CB 0.000 63.207 63.200 0.011 0.000 0.593 357 S HN 0.000 nan 8.310 nan 0.000 0.517