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 2nrf_1_B DATA FIRST_RESID 91 DATA SEQUENCE ERAGPVTWVM MIACVVVFIA MQILGDQEVM LWLAWPFDPT LKFEFWRYFT DATA SEQUENCE HALMHFSLMH ILFNLLWWWY LGGAVEKRLG SGKLIVITLI SALLSGYVQQ DATA SEQUENCE KFSGPWFGGL SGVVYALMGY VWLRGERDPQ SGIYLQRGLI IFALIWIVAG DATA SEQUENCE WXXXXXXXXX NGAHIAGLAV GLAMAFVDSL NA 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 91 E HA 0.000 nan 4.350 nan 0.000 0.291 91 E C 0.000 176.573 176.600 -0.046 0.000 1.382 91 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 91 E CB 0.000 29.671 29.700 -0.048 0.000 0.812 92 R N 2.733 123.191 120.500 -0.070 0.000 2.803 92 R HA 0.843 5.180 4.340 -0.006 0.000 0.276 92 R C -0.842 175.387 176.300 -0.120 0.000 0.978 92 R CA -0.256 55.800 56.100 -0.072 0.000 0.939 92 R CB 1.667 31.913 30.300 -0.091 0.000 1.179 92 R HN 0.364 nan 8.270 nan 0.000 0.472 93 A N 1.655 124.398 122.820 -0.129 0.000 2.425 93 A HA 0.426 4.742 4.320 -0.006 0.000 0.242 93 A C 0.555 178.108 177.584 -0.051 0.000 1.077 93 A CA 0.221 52.162 52.037 -0.160 0.000 0.781 93 A CB 0.173 19.094 19.000 -0.131 0.000 1.020 93 A HN 0.896 nan 8.150 nan 0.000 0.494 94 G N 0.679 109.448 108.800 -0.052 0.000 2.651 94 G HA2 0.407 4.363 3.960 -0.006 0.000 0.260 94 G HA3 0.407 4.363 3.960 -0.006 0.000 0.260 94 G C -1.066 173.900 174.900 0.110 0.000 1.216 94 G CA -0.438 44.661 45.100 -0.002 0.000 0.913 94 G HN 0.512 nan 8.290 nan 0.000 0.535 95 P HA -0.147 nan 4.420 nan 0.000 0.214 95 P C 2.127 179.587 177.300 0.268 0.000 1.163 95 P CA 1.174 64.402 63.100 0.214 0.000 0.889 95 P CB -0.077 31.704 31.700 0.134 0.000 0.790 96 V N 0.674 120.704 119.914 0.192 0.000 2.220 96 V HA -0.283 3.834 4.120 -0.006 0.000 0.250 96 V C 2.693 179.027 176.094 0.399 0.000 1.056 96 V CA 3.157 65.599 62.300 0.238 0.000 1.016 96 V CB -2.086 29.833 31.823 0.160 0.000 0.639 96 V HN 0.189 nan 8.190 nan 0.000 0.446 97 T N -0.864 113.875 114.554 0.309 0.000 2.737 97 T HA -0.262 4.084 4.350 -0.006 0.000 0.269 97 T C 1.453 176.539 174.700 0.642 0.000 1.040 97 T CA 1.949 64.287 62.100 0.397 0.000 1.142 97 T CB -0.335 68.520 68.868 -0.021 0.000 0.861 97 T HN 0.752 nan 8.240 nan 0.000 0.456 98 W N 1.401 122.864 121.300 0.271 0.000 2.408 98 W HA -0.100 4.555 4.660 -0.008 0.000 0.311 98 W C 1.764 178.402 176.519 0.198 0.000 1.190 98 W CA 0.477 57.962 57.345 0.233 0.000 1.321 98 W CB -0.498 29.049 29.460 0.145 0.000 1.143 98 W HN 0.005 nan 8.180 nan 0.000 0.501 99 V N 2.187 122.136 119.914 0.058 0.000 2.568 99 V HA -0.339 3.778 4.120 -0.006 0.000 0.253 99 V C 2.267 178.292 176.094 -0.116 0.000 1.072 99 V CA 2.147 64.388 62.300 -0.099 0.000 1.084 99 V CB -0.930 30.935 31.823 0.070 0.000 0.676 99 V HN 0.260 nan 8.190 nan 0.000 0.469 100 M N -0.479 119.117 119.600 -0.006 0.000 2.123 100 M HA -0.068 4.409 4.480 -0.006 0.000 0.263 100 M C 2.005 178.118 176.300 -0.311 0.000 1.069 100 M CA 1.939 57.116 55.300 -0.204 0.000 1.133 100 M CB -0.428 31.917 32.600 -0.424 0.000 1.356 100 M HN 0.189 nan 8.290 nan 0.000 0.415 101 M N -0.567 118.916 119.600 -0.196 0.000 2.059 101 M HA -0.177 4.299 4.480 -0.006 0.000 0.259 101 M C 2.329 178.436 176.300 -0.322 0.000 1.072 101 M CA 1.969 57.138 55.300 -0.219 0.000 1.117 101 M CB -0.731 31.843 32.600 -0.043 0.000 1.320 101 M HN 0.407 nan 8.290 nan 0.000 0.408 102 I N 0.281 120.552 120.570 -0.498 0.000 2.151 102 I HA -0.336 3.830 4.170 -0.006 0.000 0.243 102 I C 2.546 178.490 176.117 -0.288 0.000 1.080 102 I CA 1.703 62.702 61.300 -0.501 0.000 1.339 102 I CB -0.168 37.386 38.000 -0.743 0.000 1.039 102 I HN 0.287 nan 8.210 nan 0.000 0.409 103 A N -0.217 122.456 122.820 -0.244 0.000 1.865 103 A HA -0.294 4.022 4.320 -0.006 0.000 0.217 103 A C 2.353 179.866 177.584 -0.118 0.000 1.191 103 A CA 2.088 54.033 52.037 -0.153 0.000 0.623 103 A CB -1.514 17.410 19.000 -0.128 0.000 0.826 103 A HN 0.653 nan 8.150 nan 0.000 0.444 104 C N -1.252 117.963 119.300 -0.143 0.000 2.419 104 C HA -0.011 4.446 4.460 -0.006 0.000 0.281 104 C C 2.679 177.621 174.990 -0.081 0.000 1.336 104 C CA 0.895 59.861 59.018 -0.085 0.000 1.770 104 C CB -1.383 26.271 27.740 -0.144 0.000 1.929 104 C HN 0.453 nan 8.230 nan 0.000 0.509 105 V N 0.360 120.192 119.914 -0.137 0.000 2.302 105 V HA -0.126 3.990 4.120 -0.006 0.000 0.243 105 V C 2.386 178.471 176.094 -0.015 0.000 1.036 105 V CA 1.803 64.041 62.300 -0.103 0.000 1.020 105 V CB -0.507 31.224 31.823 -0.153 0.000 0.657 105 V HN 0.401 nan 8.190 nan 0.000 0.453 106 V N -0.298 119.582 119.914 -0.058 0.000 2.720 106 V HA -0.180 3.936 4.120 -0.006 0.000 0.256 106 V C 2.239 178.321 176.094 -0.020 0.000 1.082 106 V CA 1.439 63.715 62.300 -0.041 0.000 1.101 106 V CB -0.251 31.531 31.823 -0.068 0.000 0.693 106 V HN 0.383 nan 8.190 nan 0.000 0.479 107 V N -1.165 118.753 119.914 0.006 0.000 2.331 107 V HA -0.130 3.986 4.120 -0.006 0.000 0.242 107 V C 2.038 178.165 176.094 0.055 0.000 1.034 107 V CA 1.794 64.104 62.300 0.016 0.000 1.027 107 V CB -0.517 31.324 31.823 0.030 0.000 0.667 107 V HN 0.516 nan 8.190 nan 0.000 0.457 108 F N 0.410 120.327 119.950 -0.055 0.000 2.147 108 F HA -0.272 4.251 4.527 -0.007 0.000 0.301 108 F C 2.141 177.911 175.800 -0.050 0.000 1.084 108 F CA 1.511 59.481 58.000 -0.049 0.000 1.268 108 F CB -0.021 38.941 39.000 -0.063 0.000 1.009 108 F HN 0.062 nan 8.300 nan 0.000 0.486 109 I N 0.812 121.423 120.570 0.068 0.000 2.039 109 I HA -0.376 3.790 4.170 -0.006 0.000 0.233 109 I C 2.857 178.924 176.117 -0.083 0.000 1.040 109 I CA 1.661 62.956 61.300 -0.008 0.000 1.308 109 I CB -2.170 35.820 38.000 -0.018 0.000 1.035 109 I HN 0.201 nan 8.210 nan 0.000 0.392 110 A N 0.636 123.404 122.820 -0.086 0.000 1.896 110 A HA -0.298 4.018 4.320 -0.006 0.000 0.220 110 A C 2.425 179.932 177.584 -0.127 0.000 1.206 110 A CA 2.715 54.684 52.037 -0.113 0.000 0.647 110 A CB -0.902 18.020 19.000 -0.130 0.000 0.828 110 A HN 0.495 nan 8.150 nan 0.000 0.455 111 M N -1.142 118.371 119.600 -0.144 0.000 2.144 111 M HA -0.251 4.226 4.480 -0.006 0.000 0.260 111 M C 2.424 178.602 176.300 -0.203 0.000 1.067 111 M CA 1.651 56.853 55.300 -0.164 0.000 1.095 111 M CB -0.399 32.082 32.600 -0.198 0.000 1.365 111 M HN 0.415 nan 8.290 nan 0.000 0.406 112 Q N 0.280 119.909 119.800 -0.285 0.000 2.020 112 Q HA -0.063 4.273 4.340 -0.006 0.000 0.202 112 Q C 2.016 177.935 176.000 -0.134 0.000 0.982 112 Q CA 1.602 57.256 55.803 -0.249 0.000 0.838 112 Q CB -0.590 27.986 28.738 -0.271 0.000 0.899 112 Q HN 0.584 nan 8.270 nan 0.000 0.423 113 I N 0.548 121.051 120.570 -0.111 0.000 2.060 113 I HA -0.289 3.877 4.170 -0.006 0.000 0.233 113 I C 2.214 178.290 176.117 -0.069 0.000 1.054 113 I CA 1.198 62.452 61.300 -0.078 0.000 1.318 113 I CB -0.540 37.416 38.000 -0.073 0.000 1.054 113 I HN 0.113 nan 8.210 nan 0.000 0.395 114 L N 0.665 121.842 121.223 -0.076 0.000 2.456 114 L HA 0.102 4.438 4.340 -0.006 0.000 0.224 114 L C 0.964 177.808 176.870 -0.043 0.000 1.148 114 L CA 0.443 55.247 54.840 -0.061 0.000 0.825 114 L CB -1.373 40.637 42.059 -0.081 0.000 0.937 114 L HN 0.579 nan 8.230 nan 0.000 0.450 115 G N -0.032 108.737 108.800 -0.053 0.000 2.719 115 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.686 115 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.686 115 G C -0.221 174.673 174.900 -0.010 0.000 1.201 115 G CA -0.312 44.768 45.100 -0.033 0.000 0.768 115 G HN 0.059 nan 8.290 nan 0.000 0.629 116 D N 0.357 120.770 120.400 0.021 0.000 2.116 116 D HA -0.133 4.503 4.640 -0.006 0.000 0.193 116 D C 2.461 178.825 176.300 0.106 0.000 0.998 116 D CA 1.758 55.819 54.000 0.101 0.000 0.836 116 D CB -0.008 40.919 40.800 0.212 0.000 0.951 116 D HN 0.447 nan 8.370 nan 0.000 0.449 117 Q N 0.670 120.501 119.800 0.051 0.000 1.943 117 Q HA -0.196 4.140 4.340 -0.006 0.000 0.213 117 Q C 2.093 178.138 176.000 0.076 0.000 1.017 117 Q CA 1.254 57.068 55.803 0.018 0.000 0.874 117 Q CB -0.663 28.052 28.738 -0.038 0.000 0.960 117 Q HN 0.394 nan 8.270 nan 0.000 0.417 118 E N -0.393 119.853 120.200 0.076 0.000 2.108 118 E HA -0.183 4.164 4.350 -0.006 0.000 0.203 118 E C 2.054 178.779 176.600 0.208 0.000 1.022 118 E CA 1.599 58.081 56.400 0.138 0.000 0.823 118 E CB -0.123 29.621 29.700 0.073 0.000 0.744 118 E HN 0.166 nan 8.360 nan 0.000 0.456 119 V N 1.070 121.052 119.914 0.114 0.000 2.261 119 V HA -0.269 3.847 4.120 -0.006 0.000 0.246 119 V C 2.509 178.753 176.094 0.251 0.000 1.047 119 V CA 1.768 64.137 62.300 0.115 0.000 1.015 119 V CB -0.432 31.409 31.823 0.031 0.000 0.642 119 V HN 0.316 nan 8.190 nan 0.000 0.446 120 M N -0.958 118.780 119.600 0.230 0.000 2.267 120 M HA -0.206 4.271 4.480 -0.006 0.000 0.263 120 M C 2.089 178.528 176.300 0.232 0.000 1.063 120 M CA 1.518 56.968 55.300 0.250 0.000 1.090 120 M CB -0.400 32.399 32.600 0.332 0.000 1.392 120 M HN 0.307 nan 8.290 nan 0.000 0.422 121 L N -1.346 120.040 121.223 0.271 0.000 2.265 121 L HA -0.157 4.180 4.340 -0.006 0.000 0.215 121 L C 1.382 178.461 176.870 0.347 0.000 1.117 121 L CA 1.857 56.843 54.840 0.243 0.000 0.782 121 L CB -0.325 41.920 42.059 0.311 0.000 0.914 121 L HN 0.327 nan 8.230 nan 0.000 0.441 122 W N -1.982 119.443 121.300 0.209 0.000 2.735 122 W HA 0.198 4.854 4.660 -0.007 0.000 0.264 122 W C 1.908 178.645 176.519 0.363 0.000 1.233 122 W CA 0.284 57.787 57.345 0.263 0.000 1.408 122 W CB 0.119 29.671 29.460 0.153 0.000 1.038 122 W HN -0.111 nan 8.180 nan 0.000 0.603 123 L N -0.596 120.924 121.223 0.496 0.000 2.672 123 L HA 0.433 4.770 4.340 -0.006 0.000 0.236 123 L C 1.391 178.412 176.870 0.251 0.000 1.092 123 L CA -0.218 54.874 54.840 0.421 0.000 0.887 123 L CB -1.006 41.234 42.059 0.303 0.000 1.168 123 L HN -0.248 nan 8.230 nan 0.000 0.502 124 A N 0.682 123.590 122.820 0.148 0.000 2.577 124 A HA -0.156 4.160 4.320 -0.006 0.000 0.233 124 A C -0.229 177.316 177.584 -0.066 0.000 1.076 124 A CA -0.064 51.941 52.037 -0.054 0.000 0.767 124 A CB -0.040 18.773 19.000 -0.312 0.000 1.017 124 A HN 0.393 nan 8.150 nan 0.000 0.511 125 W N 2.086 123.126 121.300 -0.434 0.000 2.251 125 W HA 0.246 4.903 4.660 -0.005 0.000 0.327 125 W C -2.526 173.786 176.519 -0.345 0.000 1.361 125 W CA -2.082 55.020 57.345 -0.405 0.000 1.234 125 W CB 0.069 29.291 29.460 -0.398 0.000 1.212 125 W HN 0.444 nan 8.180 nan 0.000 0.557 126 P HA -0.249 nan 4.420 nan 0.000 0.241 126 P C -0.016 177.154 177.300 -0.218 0.000 1.093 126 P CA 0.956 63.736 63.100 -0.535 0.000 0.843 126 P CB -0.926 30.290 31.700 -0.806 0.000 0.760 127 F N 0.653 120.407 119.950 -0.326 0.000 2.732 127 F HA 0.449 4.973 4.527 -0.006 0.000 0.303 127 F C 0.296 176.030 175.800 -0.111 0.000 1.110 127 F CA -0.542 57.295 58.000 -0.272 0.000 1.355 127 F CB 0.098 38.826 39.000 -0.454 0.000 1.081 127 F HN 0.080 nan 8.300 nan 0.000 0.565 128 D N -0.241 119.862 120.400 -0.495 0.000 2.706 128 D HA 0.157 4.794 4.640 -0.006 0.000 0.225 128 D C -2.468 173.604 176.300 -0.380 0.000 1.241 128 D CA -1.380 52.395 54.000 -0.375 0.000 0.784 128 D CB 2.606 43.149 40.800 -0.429 0.000 1.521 128 D HN -0.351 nan 8.370 nan 0.000 0.461 129 P HA -0.147 nan 4.420 nan 0.000 0.215 129 P C 1.292 178.410 177.300 -0.303 0.000 1.157 129 P CA 2.324 65.263 63.100 -0.269 0.000 0.874 129 P CB 0.020 31.616 31.700 -0.173 0.000 0.790 130 T N -1.905 112.502 114.554 -0.245 0.000 2.802 130 T HA -0.183 4.163 4.350 -0.006 0.000 0.269 130 T C 1.491 176.033 174.700 -0.263 0.000 1.062 130 T CA 1.295 63.274 62.100 -0.202 0.000 1.133 130 T CB -1.176 67.585 68.868 -0.177 0.000 0.852 130 T HN 0.132 nan 8.240 nan 0.000 0.485 131 L N 0.614 121.590 121.223 -0.412 0.000 2.616 131 L HA 0.268 4.604 4.340 -0.006 0.000 0.229 131 L C 2.474 178.982 176.870 -0.603 0.000 1.110 131 L CA 0.021 54.561 54.840 -0.500 0.000 0.884 131 L CB -0.357 41.306 42.059 -0.660 0.000 1.115 131 L HN 0.324 nan 8.230 nan 0.000 0.481 132 K N 0.715 120.740 120.400 -0.625 0.000 2.218 132 K HA -0.175 4.142 4.320 -0.006 0.000 0.205 132 K C 1.358 177.413 176.600 -0.908 0.000 1.046 132 K CA 1.801 57.628 56.287 -0.767 0.000 0.933 132 K CB -0.439 31.586 32.500 -0.792 0.000 0.728 132 K HN 0.250 nan 8.250 nan 0.000 0.454 133 F N 1.689 121.322 119.950 -0.528 0.000 2.765 133 F HA 0.158 4.680 4.527 -0.009 0.000 0.302 133 F C 0.305 175.588 175.800 -0.862 0.000 1.111 133 F CA -0.404 57.162 58.000 -0.724 0.000 1.359 133 F CB 0.294 39.108 39.000 -0.310 0.000 1.097 133 F HN -0.052 nan 8.300 nan 0.000 0.577 134 E N 1.083 120.872 120.200 -0.685 0.000 1.842 134 E HA 0.009 4.355 4.350 -0.006 0.000 0.278 134 E C 0.501 176.479 176.600 -1.037 0.000 1.171 134 E CA -0.249 55.551 56.400 -1.001 0.000 1.127 134 E CB -0.336 28.526 29.700 -1.397 0.000 1.100 134 E HN 0.355 nan 8.360 nan 0.000 0.456 135 F N 0.172 119.994 119.950 -0.214 0.000 2.225 135 F HA -0.243 4.292 4.527 0.012 0.000 0.302 135 F C 2.019 177.961 175.800 0.238 0.000 1.068 135 F CA 1.091 59.195 58.000 0.173 0.000 1.327 135 F CB -0.542 38.651 39.000 0.322 0.000 1.043 135 F HN 0.618 nan 8.300 nan 0.000 0.506 136 W N 0.961 122.487 121.300 0.378 0.000 2.350 136 W HA -0.113 4.540 4.660 -0.011 0.000 0.289 136 W C 2.004 178.687 176.519 0.274 0.000 1.215 136 W CA 0.764 58.313 57.345 0.341 0.000 1.236 136 W CB -1.263 28.319 29.460 0.204 0.000 1.130 136 W HN -0.175 nan 8.180 nan 0.000 0.541 137 R N -0.261 119.884 120.500 -0.591 0.000 2.159 137 R HA -0.196 4.141 4.340 -0.006 0.000 0.237 137 R C 1.895 177.946 176.300 -0.415 0.000 1.131 137 R CA 1.898 57.686 56.100 -0.518 0.000 0.982 137 R CB -0.910 28.822 30.300 -0.947 0.000 0.868 137 R HN 0.356 nan 8.270 nan 0.000 0.453 138 Y N -1.274 118.842 120.300 -0.306 0.000 2.574 138 Y HA -0.134 4.414 4.550 -0.002 0.000 0.294 138 Y C 1.167 176.880 175.900 -0.311 0.000 1.142 138 Y CA 0.744 58.485 58.100 -0.598 0.000 1.314 138 Y CB 0.167 38.106 38.460 -0.867 0.000 0.991 138 Y HN 0.015 nan 8.280 nan 0.000 0.555 139 F N -2.769 117.386 119.950 0.342 0.000 2.531 139 F HA 0.014 4.537 4.527 -0.007 0.000 0.273 139 F C 2.418 178.208 175.800 -0.016 0.000 0.960 139 F CA 0.654 58.781 58.000 0.212 0.000 1.207 139 F CB -1.099 38.022 39.000 0.203 0.000 1.012 139 F HN -0.180 nan 8.300 nan 0.000 0.738 140 T N -1.187 113.569 114.554 0.338 0.000 2.969 140 T HA -0.289 4.058 4.350 -0.006 0.000 0.271 140 T C 1.481 176.242 174.700 0.102 0.000 1.127 140 T CA 1.942 64.175 62.100 0.222 0.000 1.102 140 T CB -1.313 67.777 68.868 0.371 0.000 0.855 140 T HN 0.623 nan 8.240 nan 0.000 0.536 141 H N 0.462 119.628 119.070 0.160 0.000 2.545 141 H HA 0.483 5.035 4.556 -0.007 0.000 0.282 141 H C 2.138 177.514 175.328 0.079 0.000 1.020 141 H CA 0.632 56.709 56.048 0.047 0.000 1.243 141 H CB -0.588 29.126 29.762 -0.080 0.000 1.377 141 H HN 0.493 nan 8.280 nan 0.000 0.581 142 A N 1.028 123.662 122.820 -0.309 0.000 1.970 142 A HA 0.057 4.373 4.320 -0.006 0.000 0.216 142 A C 1.850 179.373 177.584 -0.101 0.000 1.170 142 A CA 0.643 52.608 52.037 -0.120 0.000 0.645 142 A CB -0.415 18.515 19.000 -0.118 0.000 0.816 142 A HN 0.361 nan 8.150 nan 0.000 0.447 143 L N -0.308 120.869 121.223 -0.076 0.000 2.633 143 L HA 0.117 4.453 4.340 -0.006 0.000 0.235 143 L C 0.456 177.287 176.870 -0.063 0.000 1.163 143 L CA 0.980 55.797 54.840 -0.039 0.000 0.859 143 L CB -0.701 41.355 42.059 -0.006 0.000 0.973 143 L HN 0.372 nan 8.230 nan 0.000 0.451 144 M N -1.583 117.881 119.600 -0.226 0.000 2.253 144 M HA 0.351 4.827 4.480 -0.006 0.000 0.314 144 M C -0.947 174.885 176.300 -0.781 0.000 1.019 144 M CA -0.380 54.724 55.300 -0.326 0.000 0.932 144 M CB 1.624 34.097 32.600 -0.211 0.000 1.606 144 M HN -0.039 nan 8.290 nan 0.000 0.430 145 H N 1.114 119.968 119.070 -0.361 0.000 2.679 145 H HA 0.461 5.013 4.556 -0.006 0.000 0.367 145 H C -0.592 174.561 175.328 -0.291 0.000 1.162 145 H CA -0.548 55.309 56.048 -0.318 0.000 1.181 145 H CB 1.334 30.958 29.762 -0.231 0.000 1.693 145 H HN 0.588 nan 8.280 nan 0.000 0.538 146 F N -0.469 119.933 119.950 0.753 0.000 2.704 146 F HA 0.221 4.744 4.527 -0.006 0.000 0.304 146 F C 0.497 176.570 175.800 0.456 0.000 1.094 146 F CA -0.035 58.240 58.000 0.458 0.000 1.275 146 F CB 0.745 39.916 39.000 0.286 0.000 1.073 146 F HN 0.447 nan 8.300 nan 0.000 0.586 147 S N -1.215 114.907 115.700 0.704 0.000 2.596 147 S HA 0.371 4.837 4.470 -0.006 0.000 0.270 147 S C 0.184 175.039 174.600 0.425 0.000 1.155 147 S CA -0.729 57.795 58.200 0.540 0.000 0.827 147 S CB 1.410 64.845 63.200 0.392 0.000 1.130 147 S HN -0.063 nan 8.310 nan 0.000 0.467 148 L N 0.965 122.378 121.223 0.318 0.000 1.990 148 L HA -0.056 4.281 4.340 -0.006 0.000 0.213 148 L C 2.390 179.308 176.870 0.080 0.000 1.072 148 L CA 2.433 57.340 54.840 0.112 0.000 0.755 148 L CB -1.322 40.816 42.059 0.130 0.000 0.889 148 L HN 0.889 nan 8.230 nan 0.000 0.432 149 M N -2.068 117.663 119.600 0.218 0.000 2.117 149 M HA -0.183 4.293 4.480 -0.006 0.000 0.262 149 M C 2.301 178.889 176.300 0.481 0.000 1.065 149 M CA 1.855 57.368 55.300 0.354 0.000 1.114 149 M CB -1.526 31.294 32.600 0.366 0.000 1.361 149 M HN 0.327 nan 8.290 nan 0.000 0.408 150 H N 0.160 119.415 119.070 0.308 0.000 2.290 150 H HA -0.143 4.410 4.556 -0.006 0.000 0.298 150 H C 2.200 177.713 175.328 0.308 0.000 1.087 150 H CA 1.856 58.127 56.048 0.372 0.000 1.291 150 H CB 0.072 30.076 29.762 0.403 0.000 1.369 150 H HN 0.433 nan 8.280 nan 0.000 0.492 151 I N 0.221 120.746 120.570 -0.074 0.000 2.406 151 I HA -0.186 3.980 4.170 -0.006 0.000 0.249 151 I C 2.319 178.239 176.117 -0.328 0.000 1.122 151 I CA 0.549 61.504 61.300 -0.574 0.000 1.431 151 I CB 0.005 37.418 38.000 -0.979 0.000 1.087 151 I HN 0.265 nan 8.210 nan 0.000 0.424 152 L N 0.703 121.807 121.223 -0.199 0.000 1.989 152 L HA -0.215 4.121 4.340 -0.006 0.000 0.211 152 L C 2.043 178.778 176.870 -0.224 0.000 1.071 152 L CA 2.227 56.915 54.840 -0.253 0.000 0.749 152 L CB -0.833 41.048 42.059 -0.296 0.000 0.890 152 L HN 0.164 nan 8.230 nan 0.000 0.431 153 F N -0.055 119.960 119.950 0.109 0.000 2.206 153 F HA -0.118 4.405 4.527 -0.007 0.000 0.298 153 F C 2.323 178.237 175.800 0.190 0.000 1.090 153 F CA 1.699 59.817 58.000 0.196 0.000 1.323 153 F CB -0.701 38.701 39.000 0.670 0.000 1.028 153 F HN 0.228 nan 8.300 nan 0.000 0.492 154 N N 0.377 119.393 118.700 0.526 0.000 2.104 154 N HA -0.167 4.570 4.740 -0.006 0.000 0.190 154 N C 1.760 177.423 175.510 0.255 0.000 1.024 154 N CA 1.000 54.312 53.050 0.438 0.000 0.853 154 N CB -0.241 38.511 38.487 0.442 0.000 1.008 154 N HN 0.247 nan 8.380 nan 0.000 0.424 155 L N 0.682 121.951 121.223 0.076 0.000 2.395 155 L HA -0.016 4.320 4.340 -0.006 0.000 0.218 155 L C 1.969 178.930 176.870 0.152 0.000 1.130 155 L CA 0.358 55.257 54.840 0.097 0.000 0.826 155 L CB -0.151 41.851 42.059 -0.094 0.000 0.941 155 L HN 0.238 nan 8.230 nan 0.000 0.451 156 L N -1.714 119.484 121.223 -0.043 0.000 2.068 156 L HA -0.127 4.209 4.340 -0.006 0.000 0.204 156 L C 2.308 179.165 176.870 -0.022 0.000 1.076 156 L CA 1.426 56.163 54.840 -0.172 0.000 0.753 156 L CB -0.327 41.423 42.059 -0.516 0.000 0.910 156 L HN 0.295 nan 8.230 nan 0.000 0.439 157 W N -0.794 120.540 121.300 0.057 0.000 2.402 157 W HA -0.237 4.419 4.660 -0.007 0.000 0.286 157 W C 2.452 179.055 176.519 0.141 0.000 1.221 157 W CA 0.300 57.651 57.345 0.011 0.000 1.257 157 W CB -0.276 28.991 29.460 -0.322 0.000 1.120 157 W HN 0.338 nan 8.180 nan 0.000 0.551 158 W N 0.589 122.045 121.300 0.260 0.000 2.467 158 W HA -0.158 4.497 4.660 -0.010 0.000 0.275 158 W C 1.870 178.521 176.519 0.220 0.000 1.239 158 W CA 1.240 58.707 57.345 0.203 0.000 1.266 158 W CB -0.969 28.593 29.460 0.169 0.000 1.112 158 W HN 0.148 nan 8.180 nan 0.000 0.576 159 W N 1.332 122.714 121.300 0.137 0.000 2.407 159 W HA -0.259 4.397 4.660 -0.006 0.000 0.305 159 W C 2.170 178.686 176.519 -0.004 0.000 1.196 159 W CA 1.601 58.970 57.345 0.040 0.000 1.311 159 W CB -1.508 28.003 29.460 0.085 0.000 1.135 159 W HN -0.040 nan 8.180 nan 0.000 0.514 160 Y N 1.688 122.020 120.300 0.054 0.000 2.109 160 Y HA -0.152 4.396 4.550 -0.005 0.000 0.285 160 Y C 2.637 178.457 175.900 -0.132 0.000 1.131 160 Y CA 2.597 60.642 58.100 -0.091 0.000 1.121 160 Y CB -1.012 37.524 38.460 0.127 0.000 0.987 160 Y HN -0.133 nan 8.280 nan 0.000 0.495 161 L N -0.507 120.537 121.223 -0.298 0.000 1.973 161 L HA -0.095 4.242 4.340 -0.006 0.000 0.208 161 L C 2.749 179.370 176.870 -0.415 0.000 1.073 161 L CA 1.396 55.988 54.840 -0.414 0.000 0.746 161 L CB -1.441 40.541 42.059 -0.128 0.000 0.891 161 L HN 0.366 nan 8.230 nan 0.000 0.433 162 G N -0.393 108.123 108.800 -0.473 0.000 2.485 162 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.221 162 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.221 162 G C 1.495 176.015 174.900 -0.633 0.000 1.115 162 G CA 0.910 45.547 45.100 -0.771 0.000 0.751 162 G HN 0.533 nan 8.290 nan 0.000 0.567 163 G N 0.519 108.984 108.800 -0.557 0.000 2.453 163 G HA2 0.214 4.170 3.960 -0.006 0.000 0.215 163 G HA3 0.214 4.170 3.960 -0.006 0.000 0.215 163 G C 1.965 176.634 174.900 -0.385 0.000 1.147 163 G CA 1.219 46.030 45.100 -0.482 0.000 0.802 163 G HN 0.571 nan 8.290 nan 0.000 0.535 164 A N 0.337 122.914 122.820 -0.404 0.000 1.898 164 A HA 0.115 4.432 4.320 -0.006 0.000 0.216 164 A C 2.565 180.003 177.584 -0.245 0.000 1.181 164 A CA 1.685 53.521 52.037 -0.335 0.000 0.620 164 A CB -0.612 18.120 19.000 -0.447 0.000 0.819 164 A HN 0.207 nan 8.150 nan 0.000 0.442 165 V N 0.049 119.816 119.914 -0.245 0.000 2.270 165 V HA -0.260 3.856 4.120 -0.006 0.000 0.245 165 V C 2.580 178.581 176.094 -0.155 0.000 1.043 165 V CA 2.356 64.558 62.300 -0.163 0.000 1.014 165 V CB -0.640 31.070 31.823 -0.188 0.000 0.645 165 V HN 0.821 nan 8.190 nan 0.000 0.447 166 E N 0.219 120.300 120.200 -0.198 0.000 2.110 166 E HA -0.277 4.070 4.350 -0.006 0.000 0.193 166 E C 2.290 178.818 176.600 -0.120 0.000 0.988 166 E CA 1.541 57.853 56.400 -0.148 0.000 0.804 166 E CB -0.120 29.485 29.700 -0.158 0.000 0.745 166 E HN 0.558 nan 8.360 nan 0.000 0.458 167 K N 0.257 120.569 120.400 -0.147 0.000 2.002 167 K HA -0.153 4.164 4.320 -0.006 0.000 0.209 167 K C 2.274 178.822 176.600 -0.086 0.000 1.048 167 K CA 1.320 57.535 56.287 -0.120 0.000 0.930 167 K CB 0.034 32.446 32.500 -0.146 0.000 0.714 167 K HN 0.056 nan 8.250 nan 0.000 0.438 168 R N 0.144 120.592 120.500 -0.086 0.000 2.075 168 R HA 0.018 4.355 4.340 -0.006 0.000 0.226 168 R C 2.231 178.511 176.300 -0.033 0.000 1.114 168 R CA 0.970 57.038 56.100 -0.054 0.000 0.972 168 R CB -0.101 30.168 30.300 -0.052 0.000 0.869 168 R HN 0.292 nan 8.270 nan 0.000 0.437 169 L N -0.738 120.465 121.223 -0.033 0.000 2.638 169 L HA 0.346 4.682 4.340 -0.006 0.000 0.232 169 L C 0.764 177.617 176.870 -0.029 0.000 1.099 169 L CA 0.151 54.983 54.840 -0.015 0.000 0.883 169 L CB 0.292 42.361 42.059 0.016 0.000 1.136 169 L HN 0.277 nan 8.230 nan 0.000 0.492 170 G N -0.130 108.642 108.800 -0.047 0.000 2.603 170 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.686 170 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.686 170 G C 0.200 175.071 174.900 -0.048 0.000 1.286 170 G CA -0.229 44.846 45.100 -0.042 0.000 0.871 170 G HN -0.090 nan 8.290 nan 0.000 0.568 171 S N 0.021 115.704 115.700 -0.028 0.000 2.371 171 S HA 0.026 4.492 4.470 -0.006 0.000 0.224 171 S C 2.696 177.293 174.600 -0.005 0.000 1.029 171 S CA 2.278 60.471 58.200 -0.012 0.000 0.978 171 S CB -0.613 62.594 63.200 0.011 0.000 0.833 171 S HN 1.703 nan 8.310 nan 0.000 0.466 172 G N 2.098 110.895 108.800 -0.005 0.000 2.491 172 G HA2 -0.315 3.641 3.960 -0.006 0.000 0.218 172 G HA3 -0.315 3.641 3.960 -0.006 0.000 0.218 172 G C 1.404 176.295 174.900 -0.015 0.000 1.180 172 G CA 1.554 46.654 45.100 -0.001 0.000 0.774 172 G HN 0.438 nan 8.290 nan 0.000 0.562 173 K N -0.147 120.230 120.400 -0.039 0.000 2.074 173 K HA -0.081 4.235 4.320 -0.006 0.000 0.209 173 K C 2.314 178.844 176.600 -0.117 0.000 1.048 173 K CA 1.127 57.363 56.287 -0.086 0.000 0.926 173 K CB -0.614 31.826 32.500 -0.100 0.000 0.713 173 K HN 0.258 nan 8.250 nan 0.000 0.444 174 L N 0.843 122.011 121.223 -0.092 0.000 1.976 174 L HA -0.058 4.278 4.340 -0.006 0.000 0.209 174 L C 2.032 178.925 176.870 0.038 0.000 1.071 174 L CA 1.650 56.445 54.840 -0.075 0.000 0.746 174 L CB -0.665 41.338 42.059 -0.093 0.000 0.890 174 L HN 0.310 nan 8.230 nan 0.000 0.432 175 I N -1.452 119.158 120.570 0.066 0.000 2.087 175 I HA -0.404 3.762 4.170 -0.006 0.000 0.240 175 I C 2.409 178.585 176.117 0.098 0.000 1.054 175 I CA 1.856 63.218 61.300 0.104 0.000 1.311 175 I CB -0.690 37.351 38.000 0.069 0.000 1.024 175 I HN 0.113 nan 8.210 nan 0.000 0.402 176 V N 1.351 121.299 119.914 0.058 0.000 2.252 176 V HA -0.312 3.805 4.120 -0.006 0.000 0.249 176 V C 2.333 178.479 176.094 0.086 0.000 1.056 176 V CA 2.265 64.606 62.300 0.068 0.000 1.022 176 V CB -0.501 31.345 31.823 0.037 0.000 0.641 176 V HN 0.344 nan 8.190 nan 0.000 0.445 177 I N -0.173 120.417 120.570 0.032 0.000 2.194 177 I HA -0.296 3.870 4.170 -0.006 0.000 0.246 177 I C 2.486 178.697 176.117 0.156 0.000 1.093 177 I CA 2.048 63.374 61.300 0.043 0.000 1.355 177 I CB -0.927 37.033 38.000 -0.067 0.000 1.046 177 I HN 0.358 nan 8.210 nan 0.000 0.413 178 T N 1.589 116.262 114.554 0.197 0.000 2.614 178 T HA -0.122 4.224 4.350 -0.006 0.000 0.263 178 T C 1.976 176.845 174.700 0.282 0.000 1.055 178 T CA 1.328 63.599 62.100 0.285 0.000 1.162 178 T CB -0.491 68.580 68.868 0.338 0.000 0.863 178 T HN 0.211 nan 8.240 nan 0.000 0.414 179 L N 0.453 121.836 121.223 0.266 0.000 1.971 179 L HA -0.141 4.196 4.340 -0.006 0.000 0.215 179 L C 2.615 179.710 176.870 0.375 0.000 1.072 179 L CA 1.552 56.608 54.840 0.361 0.000 0.758 179 L CB -0.784 41.439 42.059 0.273 0.000 0.889 179 L HN 0.273 nan 8.230 nan 0.000 0.433 180 I N -0.032 120.700 120.570 0.271 0.000 2.099 180 I HA -0.336 3.831 4.170 -0.006 0.000 0.239 180 I C 2.896 179.162 176.117 0.248 0.000 1.066 180 I CA 1.850 63.293 61.300 0.237 0.000 1.324 180 I CB -0.620 37.487 38.000 0.178 0.000 1.037 180 I HN 0.412 nan 8.210 nan 0.000 0.401 181 S N 1.481 117.328 115.700 0.245 0.000 2.400 181 S HA -0.199 4.267 4.470 -0.006 0.000 0.232 181 S C 2.200 176.980 174.600 0.300 0.000 1.025 181 S CA 1.057 59.413 58.200 0.260 0.000 0.993 181 S CB -0.645 62.715 63.200 0.267 0.000 0.808 181 S HN 0.444 nan 8.310 nan 0.000 0.478 182 A N 2.090 125.109 122.820 0.332 0.000 1.877 182 A HA 0.136 4.453 4.320 -0.006 0.000 0.216 182 A C 2.376 180.241 177.584 0.469 0.000 1.186 182 A CA 1.459 53.724 52.037 0.380 0.000 0.620 182 A CB -0.894 18.311 19.000 0.342 0.000 0.822 182 A HN 0.533 nan 8.150 nan 0.000 0.443 183 L N -0.823 120.624 121.223 0.375 0.000 1.994 183 L HA -0.169 4.167 4.340 -0.006 0.000 0.208 183 L C 2.675 179.746 176.870 0.336 0.000 1.071 183 L CA 1.243 56.291 54.840 0.346 0.000 0.745 183 L CB -0.513 41.657 42.059 0.185 0.000 0.892 183 L HN 0.435 nan 8.230 nan 0.000 0.431 184 L N -0.238 121.136 121.223 0.252 0.000 1.955 184 L HA -0.283 4.053 4.340 -0.006 0.000 0.213 184 L C 2.969 179.942 176.870 0.171 0.000 1.072 184 L CA 2.282 57.247 54.840 0.209 0.000 0.755 184 L CB -0.408 41.755 42.059 0.174 0.000 0.888 184 L HN 0.487 nan 8.230 nan 0.000 0.432 185 S N -0.576 115.216 115.700 0.153 0.000 2.365 185 S HA -0.183 4.284 4.470 -0.006 0.000 0.225 185 S C 2.010 176.540 174.600 -0.117 0.000 1.039 185 S CA 1.231 59.462 58.200 0.052 0.000 1.033 185 S CB -1.470 61.816 63.200 0.143 0.000 0.887 185 S HN 0.548 nan 8.310 nan 0.000 0.447 186 G N 0.448 109.237 108.800 -0.018 0.000 2.446 186 G HA2 -0.256 3.701 3.960 -0.006 0.000 0.217 186 G HA3 -0.256 3.701 3.960 -0.006 0.000 0.217 186 G C 1.313 175.592 174.900 -1.034 0.000 1.168 186 G CA 1.032 45.867 45.100 -0.442 0.000 0.771 186 G HN 0.631 nan 8.290 nan 0.000 0.551 187 Y N 1.152 121.020 120.300 -0.720 0.000 2.224 187 Y HA -0.088 4.460 4.550 -0.002 0.000 0.289 187 Y C 2.735 178.369 175.900 -0.444 0.000 1.146 187 Y CA 1.542 59.297 58.100 -0.575 0.000 1.182 187 Y CB -0.190 38.251 38.460 -0.031 0.000 0.983 187 Y HN 0.041 nan 8.280 nan 0.000 0.524 188 V N 0.415 120.104 119.914 -0.374 0.000 2.667 188 V HA -0.227 3.889 4.120 -0.006 0.000 0.252 188 V C 2.218 178.099 176.094 -0.355 0.000 1.065 188 V CA 1.851 63.980 62.300 -0.286 0.000 1.083 188 V CB -0.622 31.163 31.823 -0.064 0.000 0.692 188 V HN 0.361 nan 8.190 nan 0.000 0.468 189 Q N 0.513 119.942 119.800 -0.619 0.000 1.969 189 Q HA -0.187 4.150 4.340 -0.006 0.000 0.198 189 Q C 2.367 177.874 176.000 -0.820 0.000 0.978 189 Q CA 1.942 57.269 55.803 -0.794 0.000 0.830 189 Q CB -0.707 27.219 28.738 -1.353 0.000 0.896 189 Q HN 0.560 nan 8.270 nan 0.000 0.431 190 Q N 0.598 119.750 119.800 -1.079 0.000 2.096 190 Q HA -0.295 4.041 4.340 -0.006 0.000 0.208 190 Q C 1.936 177.577 176.000 -0.599 0.000 0.993 190 Q CA 2.588 57.911 55.803 -0.799 0.000 0.862 190 Q CB -0.389 27.626 28.738 -1.205 0.000 0.915 190 Q HN 0.296 nan 8.270 nan 0.000 0.416 191 K N -0.186 119.756 120.400 -0.763 0.000 2.044 191 K HA -0.142 4.174 4.320 -0.006 0.000 0.210 191 K C 1.836 177.963 176.600 -0.788 0.000 1.049 191 K CA 2.072 57.851 56.287 -0.846 0.000 0.927 191 K CB -0.621 31.157 32.500 -1.203 0.000 0.713 191 K HN 0.320 nan 8.250 nan 0.000 0.443 192 F N -0.839 118.892 119.950 -0.365 0.000 2.746 192 F HA 0.216 4.739 4.527 -0.006 0.000 0.297 192 F C 1.060 176.722 175.800 -0.230 0.000 1.113 192 F CA 0.087 57.925 58.000 -0.270 0.000 1.367 192 F CB 0.696 39.536 39.000 -0.267 0.000 1.111 192 F HN -0.072 nan 8.300 nan 0.000 0.590 193 S N -0.802 114.822 115.700 -0.128 0.000 2.911 193 S HA 0.481 4.947 4.470 -0.006 0.000 0.261 193 S C 0.281 174.846 174.600 -0.058 0.000 1.021 193 S CA 0.068 58.213 58.200 -0.093 0.000 1.222 193 S CB 0.806 63.939 63.200 -0.113 0.000 1.171 193 S HN 0.430 nan 8.310 nan 0.000 0.669 194 G N 3.137 111.878 108.800 -0.099 0.000 2.629 194 G HA2 -0.061 3.896 3.960 -0.006 0.000 0.686 194 G HA3 -0.061 3.896 3.960 -0.006 0.000 0.686 194 G C -2.847 172.041 174.900 -0.020 0.000 1.232 194 G CA -0.657 44.436 45.100 -0.012 0.000 0.803 194 G HN -0.045 nan 8.290 nan 0.000 0.638 195 P HA 0.040 nan 4.420 nan 0.000 0.244 195 P C -0.191 176.742 177.300 -0.612 0.000 1.211 195 P CA 0.714 63.643 63.100 -0.286 0.000 0.760 195 P CB -0.164 31.318 31.700 -0.364 0.000 0.961 196 W N 2.163 123.562 121.300 0.166 0.000 2.298 196 W HA 0.465 5.123 4.660 -0.003 0.000 0.327 196 W C -0.023 176.584 176.519 0.147 0.000 0.988 196 W CA -0.714 56.652 57.345 0.035 0.000 1.448 196 W CB 0.043 29.476 29.460 -0.045 0.000 1.243 196 W HN -0.108 nan 8.180 nan 0.000 0.388 197 F N 0.707 120.742 119.950 0.141 0.000 2.773 197 F HA 0.969 5.492 4.527 -0.008 0.000 0.314 197 F C -0.192 175.867 175.800 0.433 0.000 1.160 197 F CA -1.702 56.403 58.000 0.175 0.000 0.920 197 F CB 1.068 40.085 39.000 0.028 0.000 1.323 197 F HN 0.291 nan 8.300 nan 0.000 0.457 198 G N -0.685 108.557 108.800 0.736 0.000 2.632 198 G HA2 0.768 4.725 3.960 -0.006 0.000 0.292 198 G HA3 0.768 4.725 3.960 -0.006 0.000 0.292 198 G C -0.982 174.186 174.900 0.446 0.000 1.465 198 G CA -0.324 45.068 45.100 0.486 0.000 0.824 198 G HN 2.175 nan 8.290 nan 0.000 0.509 199 G N -1.507 107.347 108.800 0.090 0.000 2.326 199 G HA2 0.444 4.400 3.960 -0.006 0.000 0.413 199 G HA3 0.444 4.400 3.960 -0.006 0.000 0.413 199 G C -0.992 174.000 174.900 0.153 0.000 1.444 199 G CA -0.156 44.940 45.100 -0.008 0.000 1.002 199 G HN 1.509 nan 8.290 nan 0.000 0.649 200 L N 1.328 122.723 121.223 0.288 0.000 3.017 200 L HA 0.376 4.712 4.340 -0.006 0.000 0.255 200 L C 2.193 179.366 176.870 0.505 0.000 1.247 200 L CA 1.153 56.195 54.840 0.338 0.000 1.038 200 L CB 0.301 42.513 42.059 0.255 0.000 1.380 200 L HN 0.819 nan 8.230 nan 0.000 0.548 201 S N -3.010 113.071 115.700 0.635 0.000 2.470 201 S HA 0.072 4.538 4.470 -0.006 0.000 0.225 201 S C 1.884 176.969 174.600 0.808 0.000 1.006 201 S CA 0.441 59.133 58.200 0.819 0.000 0.934 201 S CB -0.239 63.520 63.200 0.932 0.000 0.778 201 S HN 0.369 nan 8.310 nan 0.000 0.517 202 G N 1.808 110.990 108.800 0.636 0.000 2.394 202 G HA2 -0.052 3.905 3.960 -0.006 0.000 0.215 202 G HA3 -0.052 3.905 3.960 -0.006 0.000 0.215 202 G C 1.357 176.551 174.900 0.490 0.000 1.165 202 G CA 0.878 46.304 45.100 0.544 0.000 0.784 202 G HN 0.445 nan 8.290 nan 0.000 0.535 203 V N 0.541 120.722 119.914 0.444 0.000 2.427 203 V HA -0.122 3.994 4.120 -0.006 0.000 0.248 203 V C 2.960 179.301 176.094 0.411 0.000 1.051 203 V CA 1.083 63.625 62.300 0.403 0.000 1.048 203 V CB -0.194 31.864 31.823 0.392 0.000 0.666 203 V HN 0.216 nan 8.190 nan 0.000 0.456 204 V N -0.950 119.228 119.914 0.441 0.000 2.287 204 V HA -0.306 3.811 4.120 -0.006 0.000 0.248 204 V C 2.211 178.426 176.094 0.202 0.000 1.053 204 V CA 2.220 64.706 62.300 0.309 0.000 1.027 204 V CB -0.722 31.260 31.823 0.264 0.000 0.646 204 V HN 0.540 nan 8.190 nan 0.000 0.447 205 Y N 0.193 120.631 120.300 0.230 0.000 2.333 205 Y HA -0.187 4.359 4.550 -0.007 0.000 0.290 205 Y C 2.362 178.361 175.900 0.165 0.000 1.144 205 Y CA 1.322 59.525 58.100 0.170 0.000 1.228 205 Y CB -0.415 38.175 38.460 0.217 0.000 0.985 205 Y HN 0.234 nan 8.280 nan 0.000 0.542 206 A N -0.581 122.453 122.820 0.356 0.000 1.898 206 A HA -0.068 4.249 4.320 -0.006 0.000 0.214 206 A C 2.126 179.863 177.584 0.254 0.000 1.183 206 A CA 1.021 53.234 52.037 0.293 0.000 0.622 206 A CB -0.820 18.346 19.000 0.277 0.000 0.824 206 A HN 0.439 nan 8.150 nan 0.000 0.444 207 L N -0.840 120.507 121.223 0.207 0.000 2.093 207 L HA -0.164 4.172 4.340 -0.006 0.000 0.208 207 L C 2.779 179.728 176.870 0.131 0.000 1.085 207 L CA 1.178 56.111 54.840 0.154 0.000 0.755 207 L CB -0.427 41.688 42.059 0.093 0.000 0.904 207 L HN 0.417 nan 8.230 nan 0.000 0.435 208 M N -0.884 118.751 119.600 0.058 0.000 2.175 208 M HA -0.101 4.375 4.480 -0.006 0.000 0.264 208 M C 2.251 178.632 176.300 0.136 0.000 1.063 208 M CA 1.848 57.144 55.300 -0.007 0.000 1.119 208 M CB -0.789 31.687 32.600 -0.206 0.000 1.377 208 M HN 0.334 nan 8.290 nan 0.000 0.415 209 G N -1.246 107.671 108.800 0.195 0.000 2.464 209 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.217 209 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.217 209 G C 1.319 176.399 174.900 0.298 0.000 1.138 209 G CA 0.245 45.504 45.100 0.265 0.000 0.793 209 G HN 0.395 nan 8.290 nan 0.000 0.539 210 Y N 0.898 121.298 120.300 0.166 0.000 2.176 210 Y HA -0.001 4.547 4.550 -0.004 0.000 0.291 210 Y C 2.782 178.738 175.900 0.093 0.000 1.122 210 Y CA 1.349 59.524 58.100 0.126 0.000 1.128 210 Y CB -0.208 38.306 38.460 0.089 0.000 1.005 210 Y HN 0.010 nan 8.280 nan 0.000 0.509 211 V N -0.476 119.540 119.914 0.169 0.000 2.295 211 V HA -0.299 3.817 4.120 -0.006 0.000 0.246 211 V C 2.050 178.164 176.094 0.034 0.000 1.049 211 V CA 2.125 64.457 62.300 0.054 0.000 1.024 211 V CB -0.984 30.862 31.823 0.040 0.000 0.648 211 V HN 0.724 nan 8.190 nan 0.000 0.447 212 W N 0.065 121.348 121.300 -0.029 0.000 2.354 212 W HA -0.165 4.491 4.660 -0.007 0.000 0.315 212 W C 2.303 178.808 176.519 -0.023 0.000 1.206 212 W CA 1.723 59.066 57.345 -0.004 0.000 1.290 212 W CB -0.427 29.035 29.460 0.003 0.000 1.152 212 W HN 0.104 nan 8.180 nan 0.000 0.489 213 L N 0.935 122.142 121.223 -0.027 0.000 1.990 213 L HA -0.306 4.030 4.340 -0.006 0.000 0.213 213 L C 2.829 179.476 176.870 -0.373 0.000 1.072 213 L CA 1.972 56.638 54.840 -0.291 0.000 0.755 213 L CB -0.790 41.294 42.059 0.041 0.000 0.889 213 L HN 0.035 nan 8.230 nan 0.000 0.432 214 R N -0.403 119.894 120.500 -0.338 0.000 2.096 214 R HA -0.177 4.159 4.340 -0.006 0.000 0.240 214 R C 2.110 178.268 176.300 -0.236 0.000 1.139 214 R CA 1.569 57.482 56.100 -0.312 0.000 0.952 214 R CB -1.082 28.985 30.300 -0.388 0.000 0.854 214 R HN 0.544 nan 8.270 nan 0.000 0.436 215 G N 0.555 109.232 108.800 -0.206 0.000 2.440 215 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.218 215 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.218 215 G C 1.420 176.189 174.900 -0.218 0.000 1.154 215 G CA 0.938 45.969 45.100 -0.114 0.000 0.767 215 G HN 0.297 nan 8.290 nan 0.000 0.552 216 E N 0.288 120.245 120.200 -0.405 0.000 2.028 216 E HA 0.018 4.365 4.350 -0.006 0.000 0.191 216 E C 2.731 179.165 176.600 -0.277 0.000 0.988 216 E CA 0.911 57.053 56.400 -0.429 0.000 0.799 216 E CB -0.118 29.107 29.700 -0.792 0.000 0.755 216 E HN 0.398 nan 8.360 nan 0.000 0.447 217 R N -0.494 119.849 120.500 -0.262 0.000 2.080 217 R HA 0.019 4.355 4.340 -0.006 0.000 0.222 217 R C 0.396 176.607 176.300 -0.149 0.000 1.107 217 R CA 1.244 57.236 56.100 -0.179 0.000 0.980 217 R CB 0.175 30.374 30.300 -0.169 0.000 0.879 217 R HN 0.022 nan 8.270 nan 0.000 0.439 218 D N -0.155 120.153 120.400 -0.152 0.000 2.795 218 D HA 0.180 4.816 4.640 -0.006 0.000 0.335 218 D C -2.072 174.173 176.300 -0.091 0.000 1.262 218 D CA -2.526 51.405 54.000 -0.115 0.000 0.885 218 D CB 0.809 41.541 40.800 -0.115 0.000 1.047 218 D HN -0.175 nan 8.370 nan 0.000 0.500 219 P HA -0.263 nan 4.420 nan 0.000 0.214 219 P C 1.384 178.662 177.300 -0.037 0.000 1.164 219 P CA 1.534 64.591 63.100 -0.071 0.000 0.942 219 P CB 0.132 31.780 31.700 -0.087 0.000 0.791 220 Q N -0.082 119.694 119.800 -0.041 0.000 2.325 220 Q HA -0.233 4.103 4.340 -0.006 0.000 0.211 220 Q C 1.917 177.912 176.000 -0.010 0.000 0.988 220 Q CA 1.950 57.739 55.803 -0.025 0.000 0.887 220 Q CB -0.554 28.166 28.738 -0.030 0.000 0.915 220 Q HN 0.308 nan 8.270 nan 0.000 0.440 221 S N -1.701 113.989 115.700 -0.017 0.000 2.462 221 S HA -0.096 4.370 4.470 -0.006 0.000 0.243 221 S C 1.518 176.126 174.600 0.013 0.000 1.003 221 S CA 1.267 59.461 58.200 -0.012 0.000 0.970 221 S CB -0.360 62.822 63.200 -0.031 0.000 0.762 221 S HN 0.737 nan 8.310 nan 0.000 0.510 222 G N 0.763 109.590 108.800 0.046 0.000 2.299 222 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.237 222 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.237 222 G C 0.082 175.057 174.900 0.125 0.000 1.027 222 G CA 0.151 45.303 45.100 0.087 0.000 0.619 222 G HN 0.642 nan 8.290 nan 0.000 0.513 223 I N 1.763 122.366 120.570 0.055 0.000 2.365 223 I HA 0.631 4.797 4.170 -0.006 0.000 0.291 223 I C 0.135 176.290 176.117 0.064 0.000 1.004 223 I CA -1.008 60.279 61.300 -0.022 0.000 1.311 223 I CB 0.766 38.740 38.000 -0.042 0.000 1.401 223 I HN 0.423 nan 8.210 nan 0.000 0.491 224 Y N 4.842 125.114 120.300 -0.046 0.000 2.662 224 Y HA 0.417 4.964 4.550 -0.006 0.000 0.334 224 Y C -1.938 173.985 175.900 0.039 0.000 1.185 224 Y CA -1.303 56.776 58.100 -0.036 0.000 1.074 224 Y CB 0.808 39.249 38.460 -0.030 0.000 1.330 224 Y HN 0.345 nan 8.280 nan 0.000 0.458 225 L N 4.135 125.522 121.223 0.273 0.000 2.259 225 L HA 0.292 4.628 4.340 -0.006 0.000 0.288 225 L C 0.093 177.251 176.870 0.480 0.000 1.051 225 L CA -0.543 54.483 54.840 0.310 0.000 0.824 225 L CB 0.844 43.113 42.059 0.350 0.000 1.206 225 L HN 0.740 nan 8.230 nan 0.000 0.429 226 Q N 3.270 123.385 119.800 0.525 0.000 2.431 226 Q HA -0.181 4.155 4.340 -0.006 0.000 0.349 226 Q C 1.070 177.272 176.000 0.336 0.000 1.119 226 Q CA 0.820 56.926 55.803 0.504 0.000 1.065 226 Q CB 0.680 29.658 28.738 0.399 0.000 1.149 226 Q HN 0.694 nan 8.270 nan 0.000 0.403 227 R N 2.355 122.999 120.500 0.239 0.000 2.096 227 R HA -0.210 4.126 4.340 -0.006 0.000 0.240 227 R C 1.964 178.342 176.300 0.130 0.000 1.139 227 R CA 1.799 57.996 56.100 0.162 0.000 0.952 227 R CB -0.518 29.842 30.300 0.100 0.000 0.854 227 R HN 0.864 nan 8.270 nan 0.000 0.436 228 G N 0.706 109.583 108.800 0.127 0.000 2.446 228 G HA2 -0.234 3.723 3.960 -0.006 0.000 0.217 228 G HA3 -0.234 3.723 3.960 -0.006 0.000 0.217 228 G C 1.385 176.348 174.900 0.106 0.000 1.168 228 G CA 0.648 45.800 45.100 0.086 0.000 0.771 228 G HN 0.245 nan 8.290 nan 0.000 0.551 229 L N 0.263 121.642 121.223 0.259 0.000 2.465 229 L HA 0.148 4.484 4.340 -0.006 0.000 0.224 229 L C 2.638 179.704 176.870 0.327 0.000 1.145 229 L CA -0.062 55.031 54.840 0.421 0.000 0.834 229 L CB -0.313 42.000 42.059 0.422 0.000 0.944 229 L HN 0.189 nan 8.230 nan 0.000 0.451 230 I N 0.712 121.406 120.570 0.208 0.000 2.194 230 I HA -0.301 3.866 4.170 -0.006 0.000 0.246 230 I C 1.978 178.106 176.117 0.019 0.000 1.093 230 I CA 1.405 62.780 61.300 0.125 0.000 1.355 230 I CB -0.048 38.032 38.000 0.134 0.000 1.046 230 I HN 0.268 nan 8.210 nan 0.000 0.413 231 I N -1.952 118.619 120.570 0.002 0.000 3.956 231 I HA -0.001 4.166 4.170 -0.006 0.000 0.333 231 I C 1.758 177.867 176.117 -0.013 0.000 1.302 231 I CA 0.761 62.029 61.300 -0.053 0.000 1.122 231 I CB -0.929 37.010 38.000 -0.103 0.000 1.013 231 I HN 0.124 nan 8.210 nan 0.000 0.405 232 F N 1.863 121.950 119.950 0.228 0.000 2.710 232 F HA 0.143 4.666 4.527 -0.006 0.000 0.298 232 F C 2.357 178.480 175.800 0.538 0.000 1.137 232 F CA 0.729 58.967 58.000 0.395 0.000 1.444 232 F CB 0.351 39.636 39.000 0.474 0.000 1.111 232 F HN 0.095 nan 8.300 nan 0.000 0.580 233 A N -0.903 122.075 122.820 0.263 0.000 2.070 233 A HA 0.141 4.457 4.320 -0.006 0.000 0.202 233 A C 1.678 179.152 177.584 -0.184 0.000 1.277 233 A CA -0.075 51.782 52.037 -0.301 0.000 0.872 233 A CB -0.427 18.048 19.000 -0.875 0.000 0.933 233 A HN 0.336 nan 8.150 nan 0.000 0.475 234 L N -0.497 120.653 121.223 -0.122 0.000 2.395 234 L HA 0.234 4.571 4.340 -0.006 0.000 0.218 234 L C 1.745 178.556 176.870 -0.098 0.000 1.130 234 L CA 0.724 55.465 54.840 -0.164 0.000 0.826 234 L CB 0.077 42.031 42.059 -0.175 0.000 0.941 234 L HN 0.469 nan 8.230 nan 0.000 0.451 235 I N -1.905 118.666 120.570 0.002 0.000 3.728 235 I HA -0.125 4.041 4.170 -0.006 0.000 0.307 235 I C 1.331 177.510 176.117 0.102 0.000 1.276 235 I CA 0.287 61.615 61.300 0.045 0.000 1.285 235 I CB 0.228 38.295 38.000 0.112 0.000 1.038 235 I HN 0.395 nan 8.210 nan 0.000 0.445 236 W N 0.150 121.375 121.300 -0.125 0.000 3.058 236 W HA 0.281 4.937 4.660 -0.007 0.000 0.306 236 W C 1.742 178.080 176.519 -0.301 0.000 1.188 236 W CA 0.143 57.389 57.345 -0.165 0.000 1.651 236 W CB 0.372 29.691 29.460 -0.235 0.000 1.051 236 W HN -0.039 nan 8.180 nan 0.000 0.592 237 I N -0.959 119.554 120.570 -0.095 0.000 2.585 237 I HA -0.120 4.046 4.170 -0.006 0.000 0.254 237 I C 1.429 177.524 176.117 -0.037 0.000 1.129 237 I CA 0.747 61.993 61.300 -0.090 0.000 1.455 237 I CB -0.106 37.788 38.000 -0.175 0.000 1.111 237 I HN -0.326 nan 8.210 nan 0.000 0.433 238 V N 0.712 120.550 119.914 -0.127 0.000 3.621 238 V HA 0.218 4.334 4.120 -0.006 0.000 0.285 238 V C 2.131 178.181 176.094 -0.073 0.000 1.346 238 V CA 0.787 62.973 62.300 -0.190 0.000 1.104 238 V CB 0.091 31.787 31.823 -0.212 0.000 0.913 238 V HN 0.331 nan 8.190 nan 0.000 0.432 239 A N 0.639 123.419 122.820 -0.068 0.000 2.015 239 A HA 0.266 4.582 4.320 -0.006 0.000 0.219 239 A C 1.440 178.981 177.584 -0.072 0.000 1.163 239 A CA 1.375 53.337 52.037 -0.125 0.000 0.646 239 A CB -0.209 18.584 19.000 -0.344 0.000 0.806 239 A HN 0.592 nan 8.150 nan 0.000 0.448 240 G N -2.287 106.538 108.800 0.040 0.000 2.544 240 G HA2 0.512 4.469 3.960 -0.006 0.000 0.313 240 G HA3 0.512 4.469 3.960 -0.006 0.000 0.313 240 G C -0.932 174.239 174.900 0.452 0.000 1.316 240 G CA -0.453 44.745 45.100 0.163 0.000 0.944 240 G HN 0.319 nan 8.290 nan 0.000 0.489 252 G N -0.338 108.268 108.800 -0.322 0.000 2.421 252 G HA2 0.006 3.962 3.960 -0.006 0.000 0.217 252 G HA3 0.006 3.962 3.960 -0.006 0.000 0.217 252 G C 1.042 175.797 174.900 -0.242 0.000 1.143 252 G CA 0.912 45.842 45.100 -0.285 0.000 0.784 252 G HN 0.677 nan 8.290 nan 0.000 0.541 253 A N -0.449 122.172 122.820 -0.331 0.000 2.235 253 A HA 0.214 4.531 4.320 -0.006 0.000 0.208 253 A C 1.711 179.107 177.584 -0.314 0.000 1.172 253 A CA 0.988 52.820 52.037 -0.343 0.000 0.786 253 A CB -0.430 18.289 19.000 -0.469 0.000 0.804 253 A HN 0.577 nan 8.150 nan 0.000 0.479 254 H N -1.770 117.146 119.070 -0.258 0.000 2.615 254 H HA 0.288 4.840 4.556 -0.007 0.000 0.275 254 H C 1.765 176.857 175.328 -0.392 0.000 0.981 254 H CA 0.183 55.926 56.048 -0.508 0.000 1.252 254 H CB 0.306 29.455 29.762 -1.022 0.000 1.447 254 H HN 0.365 nan 8.280 nan 0.000 0.498 255 I N 0.988 121.510 120.570 -0.080 0.000 2.142 255 I HA -0.257 3.910 4.170 -0.006 0.000 0.240 255 I C 2.702 178.852 176.117 0.055 0.000 1.078 255 I CA 1.094 62.407 61.300 0.023 0.000 1.343 255 I CB -0.367 37.657 38.000 0.041 0.000 1.046 255 I HN 0.284 nan 8.210 nan 0.000 0.405 256 A N 1.117 123.957 122.820 0.033 0.000 1.927 256 A HA -0.239 4.077 4.320 -0.006 0.000 0.220 256 A C 2.395 180.052 177.584 0.122 0.000 1.185 256 A CA 2.322 54.403 52.037 0.073 0.000 0.639 256 A CB -1.548 17.488 19.000 0.060 0.000 0.820 256 A HN 0.525 nan 8.150 nan 0.000 0.451 257 G N -0.783 108.102 108.800 0.142 0.000 2.408 257 G HA2 -0.061 3.896 3.960 -0.006 0.000 0.217 257 G HA3 -0.061 3.896 3.960 -0.006 0.000 0.217 257 G C 1.458 176.509 174.900 0.252 0.000 1.150 257 G CA 1.107 46.340 45.100 0.222 0.000 0.776 257 G HN 0.492 nan 8.290 nan 0.000 0.542 258 L N 1.373 122.744 121.223 0.247 0.000 2.027 258 L HA 0.217 4.554 4.340 -0.006 0.000 0.206 258 L C 3.075 180.069 176.870 0.205 0.000 1.074 258 L CA 2.039 57.038 54.840 0.264 0.000 0.745 258 L CB -0.783 41.432 42.059 0.260 0.000 0.898 258 L HN 0.220 nan 8.230 nan 0.000 0.433 259 A N -0.988 121.929 122.820 0.162 0.000 1.917 259 A HA -0.201 4.115 4.320 -0.006 0.000 0.219 259 A C 2.261 179.939 177.584 0.156 0.000 1.182 259 A CA 2.318 54.436 52.037 0.136 0.000 0.633 259 A CB -1.202 17.861 19.000 0.105 0.000 0.819 259 A HN 0.333 nan 8.150 nan 0.000 0.448 260 V N -0.225 119.793 119.914 0.174 0.000 2.261 260 V HA -0.168 3.948 4.120 -0.006 0.000 0.246 260 V C 2.870 179.097 176.094 0.221 0.000 1.047 260 V CA 2.019 64.429 62.300 0.183 0.000 1.015 260 V CB -1.636 30.299 31.823 0.187 0.000 0.642 260 V HN 0.611 nan 8.190 nan 0.000 0.446 261 G N -0.042 108.909 108.800 0.251 0.000 2.491 261 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.218 261 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.218 261 G C 1.599 176.706 174.900 0.346 0.000 1.180 261 G CA 1.271 46.566 45.100 0.324 0.000 0.774 261 G HN 0.437 nan 8.290 nan 0.000 0.562 262 L N 0.736 122.119 121.223 0.268 0.000 2.013 262 L HA -0.181 4.156 4.340 -0.006 0.000 0.212 262 L C 3.481 180.493 176.870 0.237 0.000 1.073 262 L CA 1.261 56.244 54.840 0.238 0.000 0.753 262 L CB -0.643 41.532 42.059 0.193 0.000 0.890 262 L HN 0.347 nan 8.230 nan 0.000 0.432 263 A N 0.251 123.197 122.820 0.209 0.000 1.849 263 A HA -0.289 4.028 4.320 -0.006 0.000 0.217 263 A C 2.266 180.010 177.584 0.268 0.000 1.202 263 A CA 2.361 54.520 52.037 0.203 0.000 0.629 263 A CB -0.654 18.442 19.000 0.161 0.000 0.834 263 A HN 0.381 nan 8.150 nan 0.000 0.447 264 M N -0.463 119.306 119.600 0.281 0.000 2.159 264 M HA -0.118 4.359 4.480 -0.006 0.000 0.263 264 M C 2.423 178.947 176.300 0.374 0.000 1.063 264 M CA 1.391 56.877 55.300 0.310 0.000 1.110 264 M CB -0.434 32.344 32.600 0.295 0.000 1.374 264 M HN 0.474 nan 8.290 nan 0.000 0.411 265 A N -0.129 122.909 122.820 0.364 0.000 1.972 265 A HA -0.169 4.148 4.320 -0.006 0.000 0.219 265 A C 2.007 179.622 177.584 0.052 0.000 1.169 265 A CA 1.295 53.319 52.037 -0.021 0.000 0.635 265 A CB -0.868 17.977 19.000 -0.259 0.000 0.810 265 A HN 0.507 nan 8.150 nan 0.000 0.446 266 F N 0.192 120.161 119.950 0.031 0.000 2.163 266 F HA -0.084 4.438 4.527 -0.008 0.000 0.297 266 F C 2.274 178.091 175.800 0.028 0.000 1.094 266 F CA 1.622 59.633 58.000 0.020 0.000 1.290 266 F CB -0.221 38.806 39.000 0.044 0.000 1.017 266 F HN 0.023 nan 8.300 nan 0.000 0.483 267 V N 0.358 120.377 119.914 0.175 0.000 2.343 267 V HA -0.310 3.807 4.120 -0.006 0.000 0.247 267 V C 1.980 178.073 176.094 -0.002 0.000 1.051 267 V CA 2.317 64.667 62.300 0.082 0.000 1.036 267 V CB -0.634 31.277 31.823 0.146 0.000 0.654 267 V HN 0.256 nan 8.190 nan 0.000 0.451 268 D N 0.097 120.521 120.400 0.040 0.000 2.144 268 D HA -0.094 4.542 4.640 -0.006 0.000 0.200 268 D C 2.146 178.405 176.300 -0.068 0.000 0.978 268 D CA 1.629 55.644 54.000 0.023 0.000 0.833 268 D CB -0.198 40.671 40.800 0.116 0.000 0.961 268 D HN 0.584 nan 8.370 nan 0.000 0.470 269 S N -0.557 115.055 115.700 -0.147 0.000 2.660 269 S HA 0.096 4.562 4.470 -0.006 0.000 0.227 269 S C 1.250 175.691 174.600 -0.264 0.000 0.948 269 S CA -0.292 57.791 58.200 -0.194 0.000 0.948 269 S CB 0.030 63.099 63.200 -0.219 0.000 0.779 269 S HN 0.120 nan 8.310 nan 0.000 0.487 270 L N 0.495 121.570 121.223 -0.248 0.000 2.642 270 L HA 0.435 4.771 4.340 -0.006 0.000 0.233 270 L C 1.810 178.598 176.870 -0.137 0.000 1.077 270 L CA 0.550 55.230 54.840 -0.265 0.000 0.879 270 L CB -0.412 41.470 42.059 -0.294 0.000 1.151 270 L HN 0.248 nan 8.230 nan 0.000 0.495 271 N N 1.022 119.668 118.700 -0.091 0.000 2.006 271 N HA -0.086 4.650 4.740 -0.006 0.000 0.196 271 N C 0.968 176.446 175.510 -0.053 0.000 1.070 271 N CA 1.402 54.421 53.050 -0.052 0.000 0.859 271 N CB -0.411 38.058 38.487 -0.031 0.000 1.060 271 N HN 0.398 nan 8.380 nan 0.000 0.424 272 A N 0.000 122.788 122.820 -0.053 0.000 2.254 272 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 272 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 272 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486