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_D 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 -0.370 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 -0.063 0.000 0.812 108 N N 0.726 119.308 118.700 -0.197 0.000 2.238 108 N HA 0.024 4.765 4.740 0.002 0.000 0.222 108 N C 0.696 176.128 175.510 -0.130 0.000 1.133 108 N CA -0.029 52.909 53.050 -0.187 0.000 0.854 108 N CB 0.655 39.084 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 4.521 4.340 0.002 0.000 0.203 109 Q C -0.380 175.679 176.000 0.099 0.000 0.917 109 Q CA 0.499 56.324 55.803 0.038 0.000 0.939 109 Q CB 0.042 28.857 28.738 0.129 0.000 1.063 109 Q HN 0.681 nan 8.270 nan 0.000 0.516 110 Y N -4.671 115.626 120.300 -0.006 0.000 2.974 110 Y HA 0.771 5.323 4.550 0.003 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 39.269 38.460 -0.044 0.000 1.404 110 Y HN -0.377 nan 8.280 nan 0.000 0.491 111 V N 2.474 122.413 119.914 0.042 0.000 2.447 111 V HA 0.283 4.404 4.120 0.002 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 33.194 31.823 -0.094 0.000 1.005 111 V HN 0.957 nan 8.190 nan 0.000 0.426 112 M N 2.040 121.709 119.600 0.115 0.000 2.306 112 M HA 0.312 4.793 4.480 0.002 0.000 0.292 112 M C 0.534 176.940 176.300 0.177 0.000 1.018 112 M CA -0.165 55.271 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 2.276 122.766 120.400 0.150 0.000 2.382 113 K HA -0.157 4.164 4.320 0.002 0.000 0.244 113 K C -0.336 176.380 176.600 0.192 0.000 1.068 113 K CA 0.679 57.063 56.287 0.161 0.000 1.150 113 K CB -0.573 32.029 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 5.081 4.340 0.002 0.000 0.264 114 L C -1.083 175.861 176.870 0.124 0.000 1.008 114 L CA -0.515 54.415 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 0.729 nan 8.230 nan 0.000 0.420 115 A N 2.822 125.690 122.820 0.081 0.000 2.582 115 A HA 0.632 4.954 4.320 0.002 0.000 0.297 115 A C -1.897 175.742 177.584 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 -0.088 118.712 118.700 0.167 0.000 2.531 116 N HA 0.892 5.633 4.740 0.002 0.000 0.290 116 N C -0.353 175.252 175.510 0.158 0.000 1.257 116 N CA 0.333 53.521 53.050 0.229 0.000 0.863 116 N CB 1.921 40.518 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 5.167 4.470 0.002 0.000 0.266 117 S C -2.140 172.274 174.600 -0.310 0.000 1.147 117 S CA -0.831 57.178 58.200 -0.318 0.000 0.815 117 S CB 0.989 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 0.500 121.476 121.223 -0.411 0.000 2.455 118 L HA 0.877 5.218 4.340 0.002 0.000 0.264 118 L C -2.247 174.390 176.870 -0.388 0.000 0.968 118 L CA -0.428 54.274 54.840 -0.231 0.000 0.827 118 L CB 1.622 43.563 42.059 -0.198 0.000 1.317 118 L HN 0.789 nan 8.230 nan 0.000 0.407 119 F N 4.647 124.511 119.950 -0.144 0.000 2.507 119 F HA 0.800 5.329 4.527 0.003 0.000 0.325 119 F C -0.220 175.587 175.800 0.012 0.000 1.116 119 F CA -0.770 57.160 58.000 -0.117 0.000 0.930 119 F CB 2.130 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 2.910 122.787 119.914 -0.061 0.000 3.049 120 V HA 0.497 4.618 4.120 0.002 0.000 0.309 120 V C -0.917 175.071 176.094 -0.176 0.000 1.148 120 V CA -0.735 61.577 62.300 0.020 0.000 0.990 120 V CB 2.100 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 3.510 123.237 119.800 -0.121 0.000 2.333 121 Q HA 0.043 4.384 4.340 0.002 0.000 0.299 121 Q C 0.989 177.028 176.000 0.065 0.000 1.067 121 Q CA 1.203 56.940 55.803 -0.110 0.000 0.943 121 Q CB 0.493 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 2.432 121.137 118.700 0.008 0.000 2.058 122 N HA -0.116 4.626 4.740 0.002 0.000 0.191 122 N C 1.182 176.706 175.510 0.023 0.000 1.037 122 N CA 1.628 54.699 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 -0.935 107.866 108.800 0.002 0.000 2.534 123 G HA2 -0.110 3.851 3.960 0.002 0.000 0.217 123 G HA3 -0.110 3.851 3.960 0.002 0.000 0.217 123 G C 0.432 175.172 174.900 -0.267 0.000 1.128 123 G CA -0.374 44.681 45.100 -0.075 0.000 0.784 123 G HN 0.272 nan 8.290 nan 0.000 0.542 124 F N 2.487 122.314 119.950 -0.205 0.000 2.543 124 F HA 0.369 4.897 4.527 0.002 0.000 0.375 124 F C 0.514 176.262 175.800 -0.088 0.000 1.075 124 F CA -0.966 56.919 58.000 -0.191 0.000 1.225 124 F CB 0.251 39.231 39.000 -0.034 0.000 1.099 124 F HN 0.168 nan 8.300 nan 0.000 0.561 125 H N 3.889 122.588 119.070 -0.619 0.000 2.499 125 H HA 0.728 5.285 4.556 0.002 0.000 0.340 125 H C -0.969 173.959 175.328 -0.667 0.000 1.148 125 H CA -1.229 54.565 56.048 -0.424 0.000 1.215 125 H CB 2.137 31.742 29.762 -0.261 0.000 1.529 125 H HN 0.551 nan 8.280 nan 0.000 0.510 126 V N 1.697 121.533 119.914 -0.130 0.000 3.147 126 V HA 0.172 4.293 4.120 0.002 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 3.488 122.239 118.700 0.085 0.000 2.034 127 N HA -0.111 4.630 4.740 0.002 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 0.579 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 4.219 4.350 0.002 0.000 0.194 128 E C -0.185 176.458 176.600 0.072 0.000 0.989 128 E CA 0.848 57.285 56.400 0.062 0.000 0.824 128 E CB 0.132 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 4.357 4.350 0.002 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 -1.187 118.774 119.950 0.018 0.000 2.764 130 F HA 0.173 4.701 4.527 0.003 0.000 0.393 130 F C 0.561 176.373 175.800 0.021 0.000 0.854 130 F CA 0.009 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 0.539 121.660 121.223 -0.171 0.000 1.993 131 L HA -0.143 4.199 4.340 0.002 0.000 0.206 131 L C 2.256 178.988 176.870 -0.231 0.000 1.074 131 L CA 1.955 56.631 54.840 -0.273 0.000 0.746 131 L CB -0.583 41.412 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 4.067 4.340 0.002 0.000 0.204 132 Q C 2.012 177.881 176.000 -0.217 0.000 0.982 132 Q CA 1.894 57.607 55.803 -0.150 0.000 0.850 132 Q CB -0.294 28.374 28.738 -0.116 0.000 0.901 132 Q HN 0.279 nan 8.270 nan 0.000 0.422 133 M N 0.025 119.514 119.600 -0.185 0.000 2.352 133 M HA -0.269 4.212 4.480 0.002 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 32.167 32.600 0.081 0.000 1.262 133 M HN 0.242 nan 8.290 nan 0.000 0.444 134 L N -0.620 120.509 121.223 -0.157 0.000 1.944 134 L HA -0.331 4.011 4.340 0.002 0.000 0.218 134 L C 2.372 179.239 176.870 -0.004 0.000 1.075 134 L CA 1.931 56.744 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 -0.679 119.651 120.400 -0.117 0.000 2.108 135 K HA -0.305 4.016 4.320 0.002 0.000 0.219 135 K C 2.066 178.621 176.600 -0.074 0.000 1.054 135 K CA 2.095 58.328 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 4.379 4.480 0.002 0.000 0.261 136 M C 2.169 178.417 176.300 -0.087 0.000 1.079 136 M CA 1.589 56.773 55.300 -0.193 0.000 1.143 136 M CB -0.431 31.932 32.600 -0.395 0.000 1.332 136 M HN 0.200 nan 8.290 nan 0.000 0.421 137 Y N -0.972 119.321 120.300 -0.013 0.000 2.133 137 Y HA -0.184 4.366 4.550 0.000 0.000 0.287 137 Y C 1.890 177.630 175.900 -0.266 0.000 1.134 137 Y CA 0.769 58.779 58.100 -0.151 0.000 1.133 137 Y CB -0.239 38.117 38.460 -0.172 0.000 0.987 137 Y HN 0.070 nan 8.280 nan 0.000 0.502 138 F N -0.201 119.837 119.950 0.146 0.000 2.732 138 F HA 0.120 4.649 4.527 0.004 0.000 0.303 138 F C 0.903 176.728 175.800 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 38.737 39.000 0.065 0.000 1.081 138 F HN 0.102 nan 8.300 nan 0.000 0.565 139 N N 1.200 119.985 118.700 0.141 0.000 2.710 139 N HA -0.218 4.523 4.740 0.002 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 0.081 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 4.566 4.320 0.002 0.000 0.243 140 A C 0.358 177.915 177.584 -0.045 0.000 1.082 140 A CA 0.236 52.275 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 1.060 121.207 120.200 -0.089 0.000 2.101 141 E HA 0.338 4.690 4.350 0.002 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 1.493 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 4.839 124.593 119.914 -0.267 0.000 2.352 142 V HA 0.048 4.169 4.120 0.002 0.000 0.253 142 V C 0.020 175.823 176.094 -0.486 0.000 1.083 142 V CA -0.289 61.787 62.300 -0.373 0.000 0.993 142 V CB -0.443 31.213 31.823 -0.278 0.000 1.111 142 V HN 0.529 nan 8.190 nan 0.000 0.490 143 N N 3.561 121.861 118.700 -0.666 0.000 2.400 143 N HA 0.385 5.126 4.740 0.002 0.000 0.288 143 N C -0.456 174.672 175.510 -0.637 0.000 1.024 143 N CA -0.550 52.129 53.050 -0.620 0.000 0.894 143 N CB 1.377 39.425 38.487 -0.732 0.000 1.173 143 N HN 0.558 nan 8.380 nan 0.000 0.487 144 H N 0.758 119.710 119.070 -0.197 0.000 2.562 144 H HA 0.363 4.920 4.556 0.002 0.000 0.314 144 H C 0.464 175.693 175.328 -0.167 0.000 1.079 144 H CA -0.428 55.524 56.048 -0.160 0.000 1.349 144 H CB 1.326 31.029 29.762 -0.097 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 0.432 4.554 4.120 0.002 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 34.002 31.823 -0.295 0.000 1.136 145 V HN 0.588 nan 8.190 nan 0.000 0.469 146 D N -0.849 119.373 120.400 -0.297 0.000 2.404 146 D HA 0.445 5.086 4.640 0.002 0.000 0.267 146 D C 0.136 176.336 176.300 -0.165 0.000 1.194 146 D CA -0.529 53.343 54.000 -0.213 0.000 0.910 146 D CB 0.392 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 1.175 121.033 119.950 -0.153 0.000 2.529 147 F HA -0.101 4.427 4.527 0.002 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 4.346 4.470 0.002 0.000 0.226 148 S C 1.323 175.971 174.600 0.080 0.000 1.026 148 S CA 0.463 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 2.338 122.182 119.800 0.073 0.000 2.903 149 Q HA 0.214 4.555 4.340 0.002 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 -1.039 27.734 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 4.416 4.740 0.002 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 1.135 121.138 119.914 0.148 0.000 2.287 151 V HA -0.262 3.859 4.120 0.002 0.000 0.248 151 V C 2.468 178.642 176.094 0.132 0.000 1.053 151 V CA 2.108 64.471 62.300 0.104 0.000 1.027 151 V CB -1.060 30.799 31.823 0.060 0.000 0.646 151 V HN 0.503 nan 8.190 nan 0.000 0.447 152 A N -0.175 122.721 122.820 0.127 0.000 1.940 152 A HA -0.165 4.156 4.320 0.002 0.000 0.219 152 A C 2.340 180.011 177.584 0.146 0.000 1.176 152 A CA 2.234 54.338 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 -0.555 119.487 119.914 0.214 0.000 2.591 153 V HA -0.104 4.017 4.120 0.002 0.000 0.249 153 V C 2.930 179.258 176.094 0.391 0.000 1.053 153 V CA 1.478 63.919 62.300 0.235 0.000 1.068 153 V CB -1.120 30.762 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 4.057 4.320 0.002 0.000 0.215 154 A C 2.240 179.904 177.584 0.132 0.000 1.191 154 A CA 1.984 54.163 52.037 0.236 0.000 0.613 154 A CB -0.867 18.125 19.000 -0.013 0.000 0.829 154 A HN 0.593 nan 8.150 nan 0.000 0.442 155 N N 0.586 119.356 118.700 0.116 0.000 2.037 155 N HA -0.191 4.550 4.740 0.002 0.000 0.196 155 N C 1.733 177.317 175.510 0.123 0.000 1.034 155 N CA 2.326 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 0.386 nan 8.380 nan 0.000 0.427 156 S N 1.643 117.429 115.700 0.143 0.000 2.492 156 S HA -0.182 4.290 4.470 0.002 0.000 0.234 156 S C 2.214 176.930 174.600 0.195 0.000 1.050 156 S CA 1.825 60.133 58.200 0.181 0.000 1.203 156 S CB -0.799 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 2.380 122.969 120.570 0.031 0.000 2.181 157 I HA -0.329 3.842 4.170 0.002 0.000 0.247 157 I C 2.142 178.345 176.117 0.142 0.000 1.081 157 I CA 1.600 62.829 61.300 -0.119 0.000 1.340 157 I CB -0.804 36.998 38.000 -0.330 0.000 1.036 157 I HN 0.400 nan 8.210 nan 0.000 0.417 158 N N 0.362 119.132 118.700 0.117 0.000 2.142 158 N HA -0.193 4.548 4.740 0.002 0.000 0.186 158 N C 1.929 177.531 175.510 0.153 0.000 1.023 158 N CA 0.649 53.766 53.050 0.112 0.000 0.852 158 N CB -0.091 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 0.382 120.883 120.400 0.168 0.000 2.280 159 K HA -0.148 4.173 4.320 0.002 0.000 0.202 159 K C 1.533 178.273 176.600 0.234 0.000 1.047 159 K CA 0.721 57.103 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 4.465 4.660 0.001 0.000 0.316 160 W C 2.003 178.672 176.519 0.251 0.000 1.170 160 W CA 2.093 59.588 57.345 0.250 0.000 1.355 160 W CB -0.568 29.108 29.460 0.361 0.000 1.159 160 W HN -0.115 nan 8.180 nan 0.000 0.487 161 V N -0.436 119.756 119.914 0.463 0.000 2.490 161 V HA -0.237 3.884 4.120 0.002 0.000 0.250 161 V C 1.675 177.799 176.094 0.050 0.000 1.061 161 V CA 2.477 64.908 62.300 0.218 0.000 1.064 161 V CB -1.155 30.842 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 4.228 4.350 0.002 0.000 0.198 162 E C 1.771 178.329 176.600 -0.071 0.000 1.091 162 E CA 0.723 57.122 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 -1.141 117.490 118.700 -0.116 0.000 2.382 163 N HA -0.012 4.729 4.740 0.002 0.000 0.200 163 N C 0.433 175.680 175.510 -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 0.105 nan 8.380 nan 0.000 0.474 164 Y N 0.639 120.672 120.300 -0.445 0.000 2.485 164 Y HA 0.173 4.724 4.550 0.001 0.000 0.260 164 Y C 0.880 176.568 175.900 -0.354 0.000 1.173 164 Y CA 0.511 58.337 58.100 -0.456 0.000 1.252 164 Y CB 0.951 39.017 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 -0.234 0.000 3.460 165 T HA 0.137 4.488 4.350 0.002 0.000 0.304 165 T C 0.388 174.854 174.700 -0.390 0.000 0.991 165 T CA -0.299 61.671 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 1.331 119.698 118.700 -0.555 0.000 2.708 166 N HA -0.284 4.457 4.740 0.002 0.000 0.251 166 N C -0.295 175.097 175.510 -0.197 0.000 1.123 166 N CA 0.675 53.469 53.050 -0.427 0.000 0.739 166 N CB -1.167 37.003 38.487 -0.529 0.000 1.113 166 N HN 0.635 nan 8.380 nan 0.000 0.561 167 S N -2.633 112.980 115.700 -0.145 0.000 3.576 167 S HA -0.190 4.281 4.470 0.002 0.000 0.294 167 S C 0.696 175.274 174.600 -0.036 0.000 1.224 167 S CA 0.772 58.927 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 -0.698 120.515 121.223 -0.016 0.000 2.375 168 L HA 0.305 4.646 4.340 0.002 0.000 0.215 168 L C 0.522 177.399 176.870 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 -0.778 120.449 121.223 0.007 0.000 2.445 169 L HA 0.258 4.599 4.340 0.002 0.000 0.252 169 L C 1.084 177.957 176.870 0.006 0.000 1.105 169 L CA 0.212 55.055 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 0.096 120.497 120.400 0.000 0.000 2.228 170 K HA 0.044 4.365 4.320 0.002 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 0.698 121.095 120.400 -0.005 0.000 2.432 171 D HA 0.108 4.749 4.640 0.002 0.000 0.265 171 D C 0.182 176.467 176.300 -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 1.119 122.335 121.223 -0.012 0.000 2.046 172 L HA 0.273 4.614 4.340 0.002 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 42.315 42.059 0.028 0.000 0.914 172 L HN 0.165 nan 8.230 nan 0.000 0.448 173 V N 0.100 119.972 119.914 -0.070 0.000 2.863 173 V HA 0.317 4.438 4.120 0.002 0.000 0.307 173 V C -0.055 175.884 176.094 -0.258 0.000 1.061 173 V CA -0.323 61.883 62.300 -0.158 0.000 1.024 173 V CB 1.869 33.619 31.823 -0.121 0.000 1.049 173 V HN 0.481 nan 8.190 nan 0.000 0.471 174 S N 4.925 120.380 115.700 -0.408 0.000 2.634 174 S HA 0.534 5.005 4.470 0.002 0.000 0.296 174 S C -2.078 172.100 174.600 -0.704 0.000 1.104 174 S CA -0.900 57.054 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 0.792 177.904 177.300 -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 0.255 120.292 120.200 -0.272 0.000 2.216 176 E HA -0.115 4.237 4.350 0.002 0.000 0.192 176 E C 1.224 177.715 176.600 -0.181 0.000 0.988 176 E CA 0.913 57.212 56.400 -0.168 0.000 0.834 176 E CB -0.362 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 -0.662 119.548 120.400 -0.317 0.000 2.312 177 D HA -0.028 4.613 4.640 0.002 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 -0.268 0.000 0.924 177 D HN 0.080 nan 8.370 nan 0.000 0.515 178 F N -0.394 119.476 119.950 -0.132 0.000 2.378 178 F HA 0.138 4.666 4.527 0.002 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 40.086 39.000 -0.123 0.000 1.240 178 F HN -0.351 nan 8.300 nan 0.000 0.519 179 V N -0.380 119.516 119.914 -0.030 0.000 1.673 179 V HA -0.362 3.759 4.120 0.002 0.000 0.043 179 V C 0.491 176.518 176.094 -0.111 0.000 0.454 179 V CA 1.665 63.931 62.300 -0.056 0.000 1.475 179 V CB -2.917 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 1.469 115.939 114.554 -0.139 0.000 2.754 180 T HA 0.121 4.472 4.350 0.002 0.000 0.282 180 T C 1.195 175.802 174.700 -0.154 0.000 0.923 180 T CA 0.318 62.240 62.100 -0.296 0.000 1.164 180 T CB 0.327 68.862 68.868 -0.554 0.000 0.873 180 T HN 0.493 nan 8.240 nan 0.000 0.537 181 N N 2.295 120.867 118.700 -0.213 0.000 2.482 181 N HA 0.152 4.893 4.740 0.002 0.000 0.179 181 N C 0.033 175.594 175.510 0.084 0.000 1.039 181 N CA 0.397 53.306 53.050 -0.235 0.000 0.884 181 N CB 0.308 38.216 38.487 -0.965 0.000 1.113 181 N HN 0.305 nan 8.380 nan 0.000 0.440 182 L N -0.551 120.659 121.223 -0.023 0.000 2.235 182 L HA 0.768 5.109 4.340 0.002 0.000 0.260 182 L C -0.687 176.146 176.870 -0.062 0.000 1.025 182 L CA -0.976 53.945 54.840 0.134 0.000 0.836 182 L CB 1.564 43.668 42.059 0.074 0.000 1.395 182 L HN -0.042 nan 8.230 nan 0.000 0.443 183 A N 1.059 123.916 122.820 0.061 0.000 2.364 183 A HA 0.506 4.827 4.320 0.002 0.000 0.303 183 A C -1.789 175.831 177.584 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 18.965 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 0.587 4.928 4.340 0.002 0.000 0.275 184 L C -0.249 176.616 176.870 -0.009 0.000 1.129 184 L CA 0.206 55.049 54.840 0.004 0.000 0.839 184 L CB 0.497 42.546 42.059 -0.018 0.000 1.133 184 L HN 0.607 nan 8.230 nan 0.000 0.453 185 I N 3.866 124.424 120.570 -0.021 0.000 2.619 185 I HA 0.421 4.592 4.170 0.002 0.000 0.292 185 I C -0.085 176.099 176.117 0.113 0.000 1.100 185 I CA -0.311 60.996 61.300 0.011 0.000 1.043 185 I CB 2.112 40.067 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 5.589 4.740 0.002 0.000 0.302 186 N C -1.805 173.880 175.510 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 2.708 125.677 122.820 0.249 0.000 2.411 187 A HA 0.495 4.816 4.320 0.002 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 19.768 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 4.577 4.120 0.002 0.000 0.282 188 V C -0.837 175.395 176.094 0.230 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 6.367 126.722 120.300 0.092 0.000 2.322 189 Y HA 0.599 5.149 4.550 0.001 0.000 0.324 189 Y C -1.297 174.661 175.900 0.098 0.000 1.027 189 Y CA -1.294 56.846 58.100 0.067 0.000 1.179 189 Y CB 1.405 39.875 38.460 0.017 0.000 1.136 189 Y HN 0.569 nan 8.280 nan 0.000 0.449 190 F N 7.168 126.770 119.950 -0.580 0.000 2.422 190 F HA 0.742 5.270 4.527 0.001 0.000 0.333 190 F C -1.166 174.137 175.800 -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 4.100 123.403 120.400 -1.828 0.000 2.729 191 K HA 0.457 4.778 4.320 0.002 0.000 0.269 191 K C -1.090 174.789 176.600 -1.202 0.000 1.065 191 K CA -0.241 55.217 56.287 -1.381 0.000 1.000 191 K CB 1.082 33.111 32.500 -0.785 0.000 1.283 191 K HN 0.970 nan 8.250 nan 0.000 0.491 192 G N 1.815 109.807 108.800 -1.346 0.000 2.798 192 G HA2 0.515 4.476 3.960 0.002 0.000 0.286 192 G HA3 0.515 4.476 3.960 0.002 0.000 0.286 192 G C -1.275 173.410 174.900 -0.358 0.000 1.389 192 G CA -0.528 44.173 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 5.066 4.740 0.002 0.000 0.294 193 N C -0.723 174.947 175.510 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 1.792 123.265 121.300 0.289 0.000 2.409 194 W HA -0.064 4.598 4.660 0.002 0.000 0.338 194 W C 1.854 178.428 176.519 0.091 0.000 1.273 194 W CA -0.135 57.284 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 1.490 122.080 120.400 0.316 0.000 2.063 195 K HA -0.185 4.136 4.320 0.002 0.000 0.208 195 K C 0.875 177.558 176.600 0.139 0.000 1.048 195 K CA 1.360 57.764 56.287 0.194 0.000 0.928 195 K CB -0.041 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 0.134 0.000 2.532 196 S HA 0.122 4.593 4.470 0.002 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 3.062 122.918 119.800 0.094 0.000 2.373 197 Q HA 0.390 4.731 4.340 0.002 0.000 0.255 197 Q C -0.484 175.499 176.000 -0.028 0.000 0.980 197 Q CA -0.366 55.536 55.803 0.165 0.000 0.882 197 Q CB 0.451 29.383 28.738 0.325 0.000 1.249 197 Q HN 0.541 nan 8.270 nan 0.000 0.438 198 F N 0.491 120.455 119.950 0.023 0.000 2.480 198 F HA 0.179 4.707 4.527 0.002 0.000 0.319 198 F C 1.088 176.894 175.800 0.010 0.000 1.230 198 F CA -0.281 57.689 58.000 -0.051 0.000 1.285 198 F CB 0.496 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 2.117 122.739 120.500 0.204 0.000 2.346 199 R HA 0.218 4.559 4.340 0.002 0.000 0.311 199 R C -1.965 174.425 176.300 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 31.506 30.300 0.099 0.000 1.100 199 R HN 0.280 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 4.386 4.350 0.002 0.000 0.194 201 E C 0.978 177.653 176.600 0.124 0.000 1.041 201 E CA 0.241 56.699 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 -0.249 118.545 118.700 0.158 0.000 2.203 202 N HA 0.035 4.777 4.740 0.002 0.000 0.207 202 N C -0.595 175.042 175.510 0.212 0.000 1.130 202 N CA 0.171 53.355 53.050 0.223 0.000 0.861 202 N CB 0.924 39.620 38.487 0.347 0.000 1.005 202 N HN -0.078 nan 8.380 nan 0.000 0.507 203 T N 1.750 116.394 114.554 0.149 0.000 2.727 203 T HA 0.391 4.742 4.350 0.002 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 0.702 69.612 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 4.856 4.340 0.002 0.000 0.279 204 R C 0.019 176.526 176.300 0.345 0.000 0.977 204 R CA -0.690 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 2.459 117.163 114.554 0.251 0.000 2.946 205 T HA 0.198 4.549 4.350 0.002 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 0.024 120.003 119.950 0.048 0.000 2.664 206 F HA 0.447 4.975 4.527 0.002 0.000 0.317 206 F C -0.042 175.790 175.800 0.053 0.000 1.108 206 F CA -1.208 56.813 58.000 0.035 0.000 0.957 206 F CB 1.916 40.941 39.000 0.041 0.000 1.365 206 F HN 0.340 nan 8.300 nan 0.000 0.475 207 S N 1.918 117.734 115.700 0.193 0.000 2.532 207 S HA 0.324 4.796 4.470 0.002 0.000 0.318 207 S C -0.921 173.791 174.600 0.188 0.000 1.083 207 S CA -0.352 57.937 58.200 0.147 0.000 1.131 207 S CB 0.000 63.229 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 0.269 4.797 4.527 0.002 0.000 0.364 208 F C 0.400 176.212 175.800 0.020 0.000 1.090 208 F CA 0.028 58.053 58.000 0.041 0.000 1.188 208 F CB 0.437 39.450 39.000 0.022 0.000 1.105 208 F HN 0.299 nan 8.300 nan 0.000 0.536 209 T N 7.087 121.554 114.554 -0.144 0.000 2.853 209 T HA 0.135 4.486 4.350 0.002 0.000 0.317 209 T C -0.004 174.631 174.700 -0.109 0.000 1.059 209 T CA -0.784 61.285 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 0.011 4.332 4.320 0.002 0.000 0.262 210 K C 0.630 177.261 176.600 0.051 0.000 0.992 210 K CA -0.039 56.372 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 0.418 nan 8.250 nan 0.000 0.495 211 D N 1.232 121.657 120.400 0.040 0.000 2.311 211 D HA -0.168 4.474 4.640 0.002 0.000 0.212 211 D C 0.918 177.228 176.300 0.016 0.000 0.972 211 D CA 0.989 54.994 54.000 0.008 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 4.528 4.640 0.002 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 -0.003 40.821 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 4.165 4.350 0.002 0.000 0.300 213 E C -0.295 176.317 176.600 0.020 0.000 0.877 213 E CA 0.515 56.921 56.400 0.010 0.000 1.050 213 E CB -1.388 28.314 29.700 0.004 0.000 1.532 213 E HN 0.212 nan 8.360 nan 0.000 0.447 214 S N -0.140 115.582 115.700 0.038 0.000 2.686 214 S HA 0.428 4.899 4.470 0.002 0.000 0.270 214 S C 0.163 174.801 174.600 0.064 0.000 1.194 214 S CA -0.537 57.691 58.200 0.046 0.000 0.990 214 S CB 1.598 64.829 63.200 0.052 0.000 1.029 214 S HN 0.201 nan 8.310 nan 0.000 0.560 215 E N -0.057 120.182 120.200 0.064 0.000 2.288 215 E HA 0.653 5.004 4.350 0.002 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 4.243 4.120 0.002 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 2.954 122.800 119.800 0.077 0.000 2.392 217 Q HA 0.621 4.962 4.340 0.002 0.000 0.262 217 Q C -0.621 175.433 176.000 0.089 0.000 1.003 217 Q CA 0.118 55.973 55.803 0.086 0.000 0.888 217 Q CB 1.767 30.541 28.738 0.060 0.000 1.260 217 Q HN 0.626 nan 8.270 nan 0.000 0.435 218 I N 2.139 122.781 120.570 0.121 0.000 2.842 218 I HA 0.212 4.383 4.170 0.002 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 2.672 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 -0.234 62.916 63.100 0.082 0.000 0.769 219 P CB 0.559 32.294 31.700 0.057 0.000 0.840 220 M N 4.649 124.269 119.600 0.033 0.000 2.129 220 M HA 0.349 4.830 4.480 0.002 0.000 0.348 220 M C 0.275 176.500 176.300 -0.125 0.000 1.116 220 M CA -0.537 54.691 55.300 -0.120 0.000 1.022 220 M CB 1.166 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 3.762 123.227 119.600 -0.225 0.000 2.216 221 M HA 0.267 4.749 4.480 0.002 0.000 0.356 221 M C -0.996 175.206 176.300 -0.164 0.000 1.205 221 M CA -0.240 54.857 55.300 -0.338 0.000 1.122 221 M CB 0.830 32.841 32.600 -0.981 0.000 1.571 221 M HN 0.501 nan 8.290 nan 0.000 0.464 222 Y N 3.090 123.373 120.300 -0.028 0.000 2.492 222 Y HA 0.551 5.102 4.550 0.002 0.000 0.346 222 Y C -1.202 174.754 175.900 0.094 0.000 0.997 222 Y CA -0.624 57.430 58.100 -0.076 0.000 1.025 222 Y CB 1.648 39.997 38.460 -0.185 0.000 1.263 222 Y HN 0.742 nan 8.280 nan 0.000 0.454 223 Q N 4.375 123.359 119.800 -1.359 0.000 2.666 223 Q HA 0.241 4.582 4.340 0.002 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 1.677 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 1.397 120.845 119.800 -0.587 0.000 2.400 224 Q HA 0.646 4.987 4.340 0.002 0.000 0.255 224 Q C -1.087 174.748 176.000 -0.275 0.000 1.008 224 Q CA -0.142 55.477 55.803 -0.306 0.000 0.841 224 Q CB 1.198 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 2.526 111.166 108.800 -0.267 0.000 2.798 225 G HA2 0.332 4.293 3.960 0.002 0.000 0.286 225 G HA3 0.332 4.293 3.960 0.002 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 0.525 4.877 4.350 0.002 0.000 0.283 226 E C -1.145 174.845 176.600 -1.017 0.000 1.071 226 E CA 0.096 56.000 56.400 -0.825 0.000 0.851 226 E CB 0.333 29.738 29.700 -0.491 0.000 1.066 226 E HN 0.201 nan 8.360 nan 0.000 0.396 227 F N 1.692 121.558 119.950 -0.139 0.000 2.593 227 F HA 0.381 4.908 4.527 0.002 0.000 0.320 227 F C -0.506 175.288 175.800 -0.010 0.000 1.060 227 F CA -1.194 56.784 58.000 -0.037 0.000 0.940 227 F CB 0.772 39.739 39.000 -0.055 0.000 1.268 227 F HN 0.216 nan 8.300 nan 0.000 0.475 228 Y N 1.761 122.183 120.300 0.202 0.000 2.531 228 Y HA 0.239 4.790 4.550 0.002 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 1.910 122.278 120.300 0.113 0.000 2.446 229 Y HA 0.827 5.378 4.550 0.002 0.000 0.338 229 Y C -0.051 175.861 175.900 0.022 0.000 1.055 229 Y CA -1.689 56.444 58.100 0.056 0.000 1.101 229 Y CB 2.086 40.562 38.460 0.028 0.000 1.221 229 Y HN 0.621 nan 8.280 nan 0.000 0.460 230 G N 4.344 112.742 108.800 -0.669 0.000 2.768 230 G HA2 0.461 4.422 3.960 0.002 0.000 0.297 230 G HA3 0.461 4.422 3.960 0.002 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 5.022 4.350 0.002 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 2.322 31.768 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 4.823 4.527 0.002 0.000 0.313 232 F C 0.279 176.010 175.800 -0.115 0.000 1.078 232 F CA -0.982 56.819 58.000 -0.332 0.000 0.921 232 F CB 1.831 40.635 39.000 -0.327 0.000 1.232 232 F HN 0.222 nan 8.300 nan 0.000 0.459 233 S N 0.884 116.707 115.700 0.205 0.000 2.579 233 S HA 0.219 4.690 4.470 0.002 0.000 0.275 233 S C 0.182 174.989 174.600 0.344 0.000 1.345 233 S CA -0.236 58.093 58.200 0.215 0.000 1.031 233 S CB 0.962 64.242 63.200 0.133 0.000 0.892 233 S HN 0.753 nan 8.310 nan 0.000 0.529 234 D N -0.275 120.280 120.400 0.259 0.000 2.680 234 D HA 0.256 4.897 4.640 0.002 0.000 0.295 234 D C 0.673 177.038 176.300 0.108 0.000 1.097 234 D CA 0.459 54.579 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 1.177 110.013 108.800 0.060 0.000 2.963 235 G HA2 0.061 4.022 3.960 0.002 0.000 0.262 235 G HA3 0.061 4.022 3.960 0.002 0.000 0.262 235 G C -0.276 174.704 174.900 0.133 0.000 1.043 235 G CA -0.142 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 -0.125 120.525 120.570 0.134 0.000 2.512 236 I HA 0.757 4.928 4.170 0.002 0.000 0.287 236 I C -0.161 176.059 176.117 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 39.556 38.000 0.015 0.000 1.229 236 I HN 0.376 nan 8.210 nan 0.000 0.429 237 Y N 3.212 123.561 120.300 0.082 0.000 2.352 237 Y HA 0.702 5.253 4.550 0.002 0.000 0.326 237 Y C -0.044 175.885 175.900 0.048 0.000 1.166 237 Y CA -1.058 57.078 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 1.115 120.939 119.800 0.040 0.000 2.237 238 Q HA 0.744 5.085 4.340 0.002 0.000 0.219 238 Q C -1.281 174.637 176.000 -0.137 0.000 0.999 238 Q CA -1.077 54.696 55.803 -0.051 0.000 0.959 238 Q CB 1.813 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 1.444 121.257 119.914 -0.168 0.000 2.752 239 V HA 0.381 4.502 4.120 0.002 0.000 0.302 239 V C -1.615 174.466 176.094 -0.023 0.000 1.133 239 V CA -0.659 61.478 62.300 -0.271 0.000 0.919 239 V CB 1.977 33.407 31.823 -0.656 0.000 1.026 239 V HN 0.502 nan 8.190 nan 0.000 0.429 240 L N 3.782 124.997 121.223 -0.013 0.000 2.386 240 L HA 0.714 5.056 4.340 0.002 0.000 0.271 240 L C -0.516 176.356 176.870 0.004 0.000 0.993 240 L CA 0.062 54.942 54.840 0.066 0.000 0.819 240 L CB 1.997 44.051 42.059 -0.007 0.000 1.294 240 L HN 0.818 nan 8.230 nan 0.000 0.414 241 E N 5.508 125.756 120.200 0.081 0.000 2.182 241 E HA 0.457 4.808 4.350 0.002 0.000 0.258 241 E C -1.566 175.086 176.600 0.087 0.000 0.879 241 E CA -0.466 55.950 56.400 0.027 0.000 0.754 241 E CB 1.023 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 7.084 127.637 120.570 -0.029 0.000 2.330 242 I HA 0.378 4.549 4.170 0.002 0.000 0.289 242 I C -2.128 173.971 176.117 -0.031 0.000 1.001 242 I CA -2.227 59.065 61.300 -0.013 0.000 1.193 242 I CB 1.495 39.272 38.000 -0.372 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 -0.041 0.000 0.826 243 P CB 1.127 32.872 31.700 0.075 0.000 1.064 244 Y N -0.772 119.623 120.300 0.158 0.000 2.518 244 Y HA 0.186 4.737 4.550 0.002 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 0.169 38.650 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 4.201 4.350 0.002 0.000 0.238 245 E C -0.787 175.967 176.600 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 -0.363 120.165 120.400 0.212 0.000 2.593 246 D HA 0.038 4.679 4.640 0.002 0.000 0.241 246 D C 0.506 176.889 176.300 0.139 0.000 1.257 246 D CA -0.023 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 -0.202 120.100 120.200 0.170 0.000 2.244 247 E HA 0.096 4.447 4.350 0.002 0.000 0.196 247 E C 0.514 177.116 176.600 0.003 0.000 0.939 247 E CA 0.366 56.846 56.400 0.133 0.000 0.884 247 E CB 1.376 31.268 29.700 0.320 0.000 0.850 247 E HN 0.190 nan 8.360 nan 0.000 0.481 248 I N 0.983 121.494 120.570 -0.097 0.000 2.525 248 I HA 0.339 4.510 4.170 0.002 0.000 0.301 248 I C 0.199 176.341 176.117 0.042 0.000 0.992 248 I CA -0.537 60.701 61.300 -0.104 0.000 1.162 248 I CB 1.653 39.446 38.000 -0.344 0.000 1.332 248 I HN -0.186 nan 8.210 nan 0.000 0.458 249 S N 4.303 119.995 115.700 -0.013 0.000 2.618 249 S HA 0.632 5.103 4.470 0.002 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 -0.144 0.000 1.127 249 S HN 0.607 nan 8.310 nan 0.000 0.474 250 M N 3.181 122.789 119.600 0.014 0.000 2.043 250 M HA 0.524 5.005 4.480 0.002 0.000 0.322 250 M C -1.516 174.819 176.300 0.060 0.000 0.962 250 M CA -0.209 55.161 55.300 0.116 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 0.408 4.890 4.480 0.002 0.000 0.354 251 M C -1.267 175.063 176.300 0.049 0.000 1.229 251 M CA -0.380 54.945 55.300 0.042 0.000 1.081 251 M CB 0.949 33.611 32.600 0.103 0.000 1.606 251 M HN 0.647 nan 8.290 nan 0.000 0.467 252 L N 2.933 124.149 121.223 -0.012 0.000 2.295 252 L HA 0.672 5.013 4.340 0.002 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 43.677 42.059 0.013 0.000 1.214 252 L HN 0.733 nan 8.230 nan 0.000 0.426 253 A N 4.509 127.351 122.820 0.037 0.000 2.293 253 A HA 0.674 4.996 4.320 0.002 0.000 0.312 253 A C -1.083 176.574 177.584 0.121 0.000 1.309 253 A CA -0.350 51.735 52.037 0.081 0.000 0.839 253 A CB 0.823 19.981 19.000 0.263 0.000 1.155 253 A HN 0.498 nan 8.150 nan 0.000 0.501 254 L N 2.977 124.282 121.223 0.138 0.000 2.362 254 L HA 0.782 5.123 4.340 0.002 0.000 0.271 254 L C 0.438 177.413 176.870 0.174 0.000 1.002 254 L CA 0.176 55.089 54.840 0.121 0.000 0.818 254 L CB 2.089 44.197 42.059 0.082 0.000 1.298 254 L HN 0.753 nan 8.230 nan 0.000 0.420 255 S N 3.778 119.542 115.700 0.106 0.000 2.753 255 S HA 0.723 5.194 4.470 0.002 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 64.244 63.200 0.046 0.000 1.278 255 S HN 0.618 nan 8.310 nan 0.000 0.549 256 R N 0.471 121.000 120.500 0.048 0.000 2.500 256 R HA 0.300 4.641 4.340 0.002 0.000 0.277 256 R C 0.221 176.514 176.300 -0.011 0.000 1.026 256 R CA -0.769 55.344 56.100 0.023 0.000 1.058 256 R CB 0.280 30.598 30.300 0.029 0.000 1.078 256 R HN 0.596 nan 8.270 nan 0.000 0.509 257 Q N 2.801 122.582 119.800 -0.031 0.000 2.263 257 Q HA -0.068 4.273 4.340 0.002 0.000 0.175 257 Q C -0.007 175.968 176.000 -0.042 0.000 0.826 257 Q CA 0.379 56.147 55.803 -0.059 0.000 1.045 257 Q CB -1.134 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 1.546 121.452 119.914 -0.012 0.000 3.202 258 V HA -0.210 3.911 4.120 0.002 0.000 0.242 258 V C -2.268 173.816 176.094 -0.016 0.000 1.933 258 V CA -0.308 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 0.521 177.809 177.300 -0.019 0.000 1.233 259 P CA -0.175 62.915 63.100 -0.017 0.000 0.789 259 P CB 0.472 32.166 31.700 -0.011 0.000 0.951 260 L N 0.922 122.137 121.223 -0.013 0.000 2.492 260 L HA 0.161 4.502 4.340 0.002 0.000 0.223 260 L C 1.752 178.609 176.870 -0.021 0.000 1.132 260 L CA 1.395 56.227 54.840 -0.012 0.000 0.850 260 L CB -1.111 40.953 42.059 0.009 0.000 0.966 260 L HN 0.336 nan 8.230 nan 0.000 0.454 261 A N -1.067 121.743 122.820 -0.017 0.000 2.169 261 A HA -0.022 4.299 4.320 0.002 0.000 0.212 261 A C 2.097 179.663 177.584 -0.030 0.000 1.153 261 A CA 1.138 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 0.565 nan 8.150 nan 0.000 0.471 262 T N -3.186 111.346 114.554 -0.037 0.000 3.100 262 T HA 0.162 4.514 4.350 0.002 0.000 0.253 262 T C 1.242 175.896 174.700 -0.077 0.000 1.118 262 T CA 1.010 63.085 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 -0.281 120.881 121.223 -0.103 0.000 2.672 263 L HA 0.525 4.867 4.340 0.002 0.000 0.236 263 L C 1.994 178.786 176.870 -0.130 0.000 1.092 263 L CA 0.687 55.415 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 1.109 121.266 120.200 -0.072 0.000 2.072 264 E HA -0.103 4.248 4.350 0.002 0.000 0.191 264 E C -0.787 175.783 176.600 -0.051 0.000 0.985 264 E CA 1.450 57.822 56.400 -0.046 0.000 0.801 264 E CB -0.904 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 1.052 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 4.341 4.340 0.002 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 -0.741 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 1.707 122.865 121.223 -0.109 0.000 2.678 267 L HA -0.137 4.204 4.340 0.002 0.000 0.285 267 L C -0.006 176.777 176.870 -0.145 0.000 1.233 267 L CA 1.216 55.971 54.840 -0.142 0.000 0.920 267 L CB -0.009 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 1.913 122.190 120.400 -0.204 0.000 2.579 268 K HA 0.352 4.673 4.320 0.002 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 34.077 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 4.089 4.320 0.002 0.000 0.218 269 A C 1.646 179.127 177.584 -0.172 0.000 1.181 269 A CA 1.769 53.720 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 -0.952 118.758 119.800 -0.150 0.000 2.482 270 Q HA 0.139 4.480 4.340 0.002 0.000 0.209 270 Q C 1.448 177.322 176.000 -0.211 0.000 0.961 270 Q CA 0.419 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 0.634 121.647 121.223 -0.350 0.000 2.307 271 L HA 0.179 4.520 4.340 0.002 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 41.540 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 -0.796 0.000 2.716 272 I HA -0.099 4.072 4.170 0.002 0.000 0.259 272 I C 2.192 178.151 176.117 -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 -0.398 0.000 1.104 272 I HN 0.158 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 4.183 4.350 0.002 0.000 0.190 273 E C 1.854 178.474 176.600 0.034 0.000 0.979 273 E CA 1.019 57.394 56.400 -0.041 0.000 0.814 273 E CB 0.102 29.779 29.700 -0.038 0.000 0.762 273 E HN 0.318 nan 8.360 nan 0.000 0.460 274 E N -0.226 119.973 120.200 -0.000 0.000 2.409 274 E HA -0.105 4.246 4.350 0.002 0.000 0.198 274 E C 1.609 178.410 176.600 0.334 0.000 1.024 274 E CA 0.338 56.826 56.400 0.146 0.000 0.861 274 E CB -0.301 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 0.200 121.456 121.300 -0.072 0.000 2.380 275 W HA -0.100 4.560 4.660 0.002 0.000 0.317 275 W C 1.634 178.196 176.519 0.071 0.000 1.196 275 W CA 0.761 58.041 57.345 -0.109 0.000 1.307 275 W CB 0.010 29.397 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 4.369 4.320 0.002 0.000 0.240 276 A C 0.339 178.031 177.584 0.179 0.000 1.306 276 A CA 0.429 52.589 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 0.152 4.893 4.740 0.002 0.000 0.231 277 N C 0.353 175.964 175.510 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 -1.297 114.535 115.700 0.221 0.000 2.699 278 S HA 0.051 4.522 4.470 0.002 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 0.865 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 3.135 123.182 119.914 0.221 0.000 2.416 279 V HA 0.266 4.387 4.120 0.002 0.000 0.260 279 V C 0.068 176.266 176.094 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 4.602 4.320 0.002 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 4.338 4.320 0.002 0.000 0.290 281 K C -0.410 176.089 176.600 -0.168 0.000 1.069 281 K CA 0.107 56.211 56.287 -0.306 0.000 0.941 281 K CB 0.556 32.725 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 4.591 4.340 0.002 0.000 0.224 282 Q C -0.323 175.592 176.000 -0.141 0.000 1.062 282 Q CA -1.018 54.737 55.803 -0.080 0.000 0.789 282 Q CB 0.438 29.182 28.738 0.010 0.000 2.631 282 Q HN 0.385 nan 8.270 nan 0.000 0.409 283 K N 1.242 121.571 120.400 -0.119 0.000 2.896 283 K HA 0.249 4.570 4.320 0.002 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 1.024 33.450 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 4.097 4.120 0.002 0.000 0.307 284 V C -0.242 175.822 176.094 -0.049 0.000 1.105 284 V CA 0.541 62.761 62.300 -0.133 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 4.452 124.616 120.200 -0.061 0.000 2.028 285 E HA 0.441 4.792 4.350 0.002 0.000 0.266 285 E C -0.405 176.161 176.600 -0.057 0.000 0.962 285 E CA -0.579 55.803 56.400 -0.031 0.000 0.784 285 E CB 1.363 31.127 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 0.410 4.531 4.120 0.002 0.000 0.305 286 V C -0.733 175.216 176.094 -0.243 0.000 1.067 286 V CA -0.365 61.837 62.300 -0.163 0.000 1.044 286 V CB 0.709 32.363 31.823 -0.281 0.000 1.050 286 V HN 0.528 nan 8.190 nan 0.000 0.475 287 Y N 3.224 123.546 120.300 0.036 0.000 2.563 287 Y HA 0.632 5.183 4.550 0.002 0.000 0.351 287 Y C -0.412 175.419 175.900 -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 5.720 126.886 121.223 -0.094 0.000 2.352 288 L HA 0.829 5.170 4.340 0.002 0.000 0.269 288 L C -2.621 174.150 176.870 -0.165 0.000 1.034 288 L CA -2.216 52.550 54.840 -0.124 0.000 0.806 288 L CB 1.824 43.759 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 0.131 0.000 1.293 289 P CA -0.895 62.233 63.100 0.047 0.000 0.897 289 P CB 1.502 33.273 31.700 0.119 0.000 1.166 290 R N 2.696 123.235 120.500 0.067 0.000 2.298 290 R HA 0.476 4.817 4.340 0.002 0.000 0.310 290 R C -0.898 175.509 176.300 0.178 0.000 1.068 290 R CA -0.170 55.964 56.100 0.056 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 0.008 119.955 119.950 -0.005 0.000 2.665 291 F HA 0.410 4.938 4.527 0.002 0.000 0.308 291 F C -1.640 174.163 175.800 0.005 0.000 1.112 291 F CA -0.873 57.118 58.000 -0.016 0.000 0.972 291 F CB 2.020 40.995 39.000 -0.043 0.000 1.295 291 F HN 0.307 nan 8.300 nan 0.000 0.440 292 T N 3.320 117.947 114.554 0.122 0.000 2.949 292 T HA 0.671 5.022 4.350 0.002 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 0.805 69.663 68.868 -0.017 0.000 0.984 292 T HN 1.494 nan 8.240 nan 0.000 0.442 293 V N 2.879 122.904 119.914 0.185 0.000 2.789 293 V HA 0.896 5.017 4.120 0.002 0.000 0.311 293 V C -0.812 175.343 176.094 0.101 0.000 1.073 293 V CA -1.037 61.355 62.300 0.153 0.000 0.921 293 V CB 1.916 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 2.801 123.042 120.200 0.067 0.000 2.241 294 E HA 0.531 4.882 4.350 0.002 0.000 0.263 294 E C -1.097 175.527 176.600 0.040 0.000 0.882 294 E CA -0.701 55.727 56.400 0.047 0.000 0.769 294 E CB 2.652 32.369 29.700 0.028 0.000 1.185 294 E HN 0.820 nan 8.360 nan 0.000 0.415 295 Q N 2.014 121.841 119.800 0.045 0.000 2.195 295 Q HA 0.301 4.642 4.340 0.002 0.000 0.250 295 Q C -0.954 175.065 176.000 0.031 0.000 0.988 295 Q CA -0.651 55.179 55.803 0.045 0.000 0.911 295 Q CB 1.683 30.462 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 4.577 4.350 0.002 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 30.168 29.700 0.003 0.000 1.468 296 E HN 0.559 nan 8.360 nan 0.000 0.383 297 I N 1.418 122.048 120.570 0.101 0.000 3.381 297 I HA 0.009 4.180 4.170 0.002 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 0.335 nan 8.210 nan 0.000 0.637 298 D N 2.510 122.936 120.400 0.044 0.000 2.363 298 D HA 0.227 4.868 4.640 0.002 0.000 0.258 298 D C 0.628 176.934 176.300 0.009 0.000 1.259 298 D CA -0.281 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 4.067 4.340 0.002 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 -0.852 119.516 120.400 -0.054 0.000 2.440 300 K HA -0.432 3.889 4.320 0.002 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 4.544 4.640 0.002 0.000 0.197 301 D C 1.806 178.108 176.300 0.003 0.000 0.987 301 D CA 1.716 55.718 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 4.003 4.170 0.002 0.000 0.251 302 I C 1.893 178.005 176.117 -0.009 0.000 1.133 302 I CA 1.012 62.307 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 0.905 122.120 121.223 -0.014 0.000 2.027 303 L HA -0.173 4.168 4.340 0.002 0.000 0.206 303 L C 2.735 179.616 176.870 0.019 0.000 1.074 303 L CA 1.512 56.347 54.840 -0.009 0.000 0.745 303 L CB -0.497 41.544 42.059 -0.031 0.000 0.898 303 L HN 0.229 nan 8.230 nan 0.000 0.433 304 K N 0.759 121.179 120.400 0.035 0.000 2.057 304 K HA -0.074 4.247 4.320 0.002 0.000 0.207 304 K C 1.493 178.116 176.600 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 -0.201 122.633 122.820 0.024 0.000 2.416 305 A HA 0.220 4.541 4.320 0.002 0.000 0.252 305 A C 0.775 178.363 177.584 0.007 0.000 1.353 305 A CA 0.305 52.350 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 -3.860 117.369 121.223 0.010 0.000 3.503 306 L HA 0.397 4.738 4.340 0.002 0.000 0.327 306 L C 1.388 178.263 176.870 0.009 0.000 1.108 306 L CA 1.263 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 3.854 3.960 0.002 0.000 0.160 307 G HA3 -0.107 3.854 3.960 0.002 0.000 0.160 307 G C -0.366 174.560 174.900 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 2.452 122.393 119.914 0.046 0.000 2.703 308 V HA 0.270 4.391 4.120 0.002 0.000 0.300 308 V C 1.522 177.696 176.094 0.133 0.000 1.063 308 V CA 2.080 64.424 62.300 0.073 0.000 1.240 308 V CB 0.954 32.808 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 4.515 4.350 0.002 0.000 0.272 309 T C 0.522 175.334 174.700 0.187 0.000 0.990 309 T CA -0.080 62.114 62.100 0.158 0.000 0.897 309 T CB 0.073 68.962 68.868 0.036 0.000 1.111 309 T HN 0.726 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 4.610 4.340 0.002 0.000 0.285 329 L C 0.921 177.672 176.870 -0.199 0.000 1.236 329 L CA 0.797 55.467 54.840 -0.282 0.000 0.871 329 L CB -0.419 41.437 42.059 -0.339 0.000 1.121 329 L HN 0.647 nan 8.230 nan 0.000 0.501 330 S N -0.466 115.159 115.700 -0.125 0.000 2.614 330 S HA 0.512 4.983 4.470 0.002 0.000 0.230 330 S C 0.239 174.789 174.600 -0.083 0.000 0.952 330 S CA -0.313 57.841 58.200 -0.076 0.000 0.949 330 S CB -0.340 62.822 63.200 -0.063 0.000 0.786 330 S HN 0.798 nan 8.310 nan 0.000 0.478 331 K N -1.380 118.951 120.400 -0.114 0.000 3.663 331 K HA 0.529 4.850 4.320 0.002 0.000 0.413 331 K C -2.223 174.314 176.600 -0.106 0.000 1.089 331 K CA 0.020 56.250 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 0.582 123.356 122.820 -0.077 0.000 2.555 332 A HA 0.659 4.980 4.320 0.002 0.000 0.297 332 A C -1.965 175.603 177.584 -0.026 0.000 1.060 332 A CA -0.418 51.585 52.037 -0.058 0.000 0.710 332 A CB 1.867 20.825 19.000 -0.069 0.000 1.282 332 A HN 0.603 nan 8.150 nan 0.000 0.399 333 V N 2.711 122.625 119.914 0.000 0.000 2.612 333 V HA 0.740 4.861 4.120 0.002 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 33.452 31.823 -0.021 0.000 1.007 333 V HN 1.350 nan 8.190 nan 0.000 0.426 334 H N 5.358 124.426 119.070 -0.003 0.000 2.621 334 H HA 0.843 5.400 4.556 0.002 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 0.856 nan 8.280 nan 0.000 0.532 335 K N 2.251 122.266 120.400 -0.642 0.000 2.598 335 K HA 0.496 4.817 4.320 0.002 0.000 0.271 335 K C -1.973 174.394 176.600 -0.389 0.000 0.947 335 K CA -0.472 55.612 56.287 -0.338 0.000 0.854 335 K CB 1.269 33.681 32.500 -0.146 0.000 1.401 335 K HN 0.847 nan 8.250 nan 0.000 0.415 336 S N 0.602 116.202 115.700 -0.166 0.000 2.565 336 S HA 0.673 5.144 4.470 0.002 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 63.579 63.200 -0.026 0.000 1.103 336 S HN 1.084 nan 8.310 nan 0.000 0.455 337 C N 1.362 120.679 119.300 0.029 0.000 3.090 337 C HA 0.940 5.401 4.460 0.002 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 0.675 121.264 120.570 0.030 0.000 2.865 338 I HA 0.580 4.751 4.170 0.002 0.000 0.302 338 I C -0.901 175.163 176.117 -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 6.354 126.467 120.200 -0.146 0.000 3.108 339 E HA 0.281 4.633 4.350 0.002 0.000 0.228 339 E C -1.440 175.002 176.600 -0.264 0.000 1.176 339 E CA -0.446 55.837 56.400 -0.195 0.000 0.881 339 E CB 1.249 30.883 29.700 -0.109 0.000 1.354 339 E HN 0.468 nan 8.360 nan 0.000 0.400 340 V N 3.381 123.004 119.914 -0.484 0.000 2.999 340 V HA 0.150 4.271 4.120 0.002 0.000 0.307 340 V C 0.436 176.433 176.094 -0.162 0.000 1.084 340 V CA 0.685 62.779 62.300 -0.343 0.000 1.155 340 V CB 0.551 31.996 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 4.879 4.740 0.002 0.000 0.239 341 N C 0.151 175.837 175.510 0.292 0.000 1.388 341 N CA -0.618 52.487 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 0.243 120.567 120.200 0.206 0.000 2.048 342 E HA -0.244 4.107 4.350 0.002 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 -0.197 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 -0.956 119.401 120.200 0.261 0.000 2.012 343 E HA -0.020 4.331 4.350 0.002 0.000 0.197 343 E C 1.286 177.961 176.600 0.125 0.000 1.007 343 E CA 1.548 58.060 56.400 0.188 0.000 0.816 343 E CB -0.390 29.348 29.700 0.063 0.000 0.762 343 E HN 0.329 nan 8.360 nan 0.000 0.451 344 G N -1.801 106.912 108.800 -0.144 0.000 3.331 344 G HA2 0.377 4.338 3.960 0.002 0.000 0.153 344 G HA3 0.377 4.338 3.960 0.002 0.000 0.153 344 G C -0.944 173.545 174.900 -0.685 0.000 1.216 344 G CA 0.200 44.872 45.100 -0.714 0.000 1.426 344 G HN 0.269 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 5.008 4.470 0.002 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 -0.393 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 3.296 123.317 120.200 -0.299 0.000 2.325 346 E HA 0.666 5.017 4.350 0.002 0.000 0.248 346 E C -0.850 175.645 176.600 -0.175 0.000 0.912 346 E CA -0.637 55.570 56.400 -0.322 0.000 0.782 346 E CB 1.195 30.776 29.700 -0.199 0.000 1.264 346 E HN 0.800 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 5.327 4.320 0.002 0.000 0.312 347 A C -1.125 176.458 177.584 -0.001 0.000 1.113 347 A CA -0.124 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 -0.698 122.175 122.820 0.088 0.000 2.610 348 A HA 0.984 5.305 4.320 0.002 0.000 0.291 348 A C -0.512 177.130 177.584 0.097 0.000 1.086 348 A CA 0.071 52.205 52.037 0.161 0.000 0.677 348 A CB 0.933 20.103 19.000 0.284 0.000 1.278 348 A HN 2.659 nan 8.150 nan 0.000 0.414 349 A N -0.652 122.226 122.820 0.096 0.000 2.568 349 A HA 1.118 5.440 4.320 0.002 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 1.009 20.049 19.000 0.067 0.000 1.285 349 A HN 2.771 nan 8.150 nan 0.000 0.428 350 A N -0.341 122.461 122.820 -0.031 0.000 2.583 350 A HA 0.709 5.030 4.320 0.002 0.000 0.298 350 A C -0.836 176.773 177.584 0.042 0.000 1.055 350 A CA 0.064 52.139 52.037 0.065 0.000 0.714 350 A CB 0.821 19.875 19.000 0.090 0.000 1.277 350 A HN 1.516 nan 8.150 nan 0.000 0.406 351 S N -0.092 115.694 115.700 0.144 0.000 2.526 351 S HA 0.828 5.300 4.470 0.002 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 4.498 3.960 0.002 0.000 0.300 352 G HA3 0.537 4.498 3.960 0.002 0.000 0.300 352 G C -0.656 174.235 174.900 -0.015 0.000 1.395 352 G CA -0.596 44.512 45.100 0.013 0.000 0.964 352 G HN 0.503 nan 8.290 nan 0.000 0.511 353 M N 4.138 123.720 119.600 -0.029 0.000 2.080 353 M HA 0.293 4.774 4.480 0.002 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 1.199 33.765 32.600 -0.056 0.000 1.429 353 M HN 0.219 nan 8.290 nan 0.000 0.418 354 I N 2.970 123.479 120.570 -0.102 0.000 2.301 354 I HA 0.359 4.530 4.170 0.002 0.000 0.292 354 I C 0.682 176.703 176.117 -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 0.594 nan 8.210 nan 0.000 0.484 355 A N 5.881 128.597 122.820 -0.172 0.000 2.304 355 A HA 0.501 4.822 4.320 0.002 0.000 0.301 355 A C 0.715 178.198 177.584 -0.169 0.000 1.132 355 A CA -0.293 51.658 52.037 -0.143 0.000 0.819 355 A CB 0.880 19.822 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 4.271 4.170 0.002 0.000 0.321 356 I C 0.823 176.876 176.117 -0.106 0.000 1.284 356 I CA 1.055 62.291 61.300 -0.107 0.000 1.226 356 I CB -0.112 37.858 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 4.471 4.470 0.002 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