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 3hyh_1_A DATA FIRST_RESID 54 DATA SEQUENCE NYQIVKTLGE XXXGKVKLAY HTTTGQKVAL KIINKKXXXX XXMQGRIERE DATA SEQUENCE ISYLRLLRHP HIIKLYDVIK SKDEIIMVIE YAGNELFDYI VQRDKMSEQE DATA SEQUENCE ARRFFQQIIS AVEYCHRHKI VHRDLKPENL LLDEHLNVKI ADFGLSXXXX DATA SEQUENCE XXXXXXXXXX XPNYAAPEVI SGKLYAGPEV DVWSCGVILY VMLCRRLPFD DATA SEQUENCE DESIPVLFKN ISNGVYTLPK FLSPGAAGLI KRMLIVNPLN RISIHEIMQD DATA SEQUENCE DWFKVDLPEY LL 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 54 N HA 0.000 nan 4.740 nan 0.000 0.220 54 N C 0.000 175.341 175.510 -0.281 0.000 1.280 54 N CA 0.000 52.904 53.050 -0.244 0.000 0.885 54 N CB 0.000 38.244 38.487 -0.405 0.000 1.341 55 Y N 0.745 120.855 120.300 -0.316 0.000 2.134 55 Y HA 0.209 4.759 4.550 0.000 0.000 0.283 55 Y C 0.508 176.261 175.900 -0.246 0.000 1.108 55 Y CA 0.548 58.467 58.100 -0.303 0.000 1.096 55 Y CB 0.267 38.511 38.460 -0.360 0.000 1.005 55 Y HN 0.074 nan 8.280 nan 0.000 0.487 56 Q N 0.908 120.622 119.800 -0.142 0.000 2.282 56 Q HA 0.331 4.671 4.340 0.000 0.000 0.260 56 Q C -0.852 175.010 176.000 -0.230 0.000 0.964 56 Q CA -0.400 55.283 55.803 -0.200 0.000 0.880 56 Q CB 2.134 30.723 28.738 -0.248 0.000 1.286 56 Q HN 0.314 nan 8.270 nan 0.000 0.445 57 I N 1.154 121.649 120.570 -0.125 0.000 2.638 57 I HA 0.038 4.208 4.170 0.000 0.000 0.286 57 I C 1.202 177.286 176.117 -0.055 0.000 1.088 57 I CA -0.084 61.170 61.300 -0.077 0.000 1.397 57 I CB 0.638 38.613 38.000 -0.042 0.000 1.414 57 I HN 0.351 nan 8.210 nan 0.000 0.566 58 V N 3.177 123.083 119.914 -0.013 0.000 2.911 58 V HA 0.231 4.351 4.120 0.000 0.000 0.237 58 V C 0.299 176.400 176.094 0.012 0.000 1.156 58 V CA 0.412 62.730 62.300 0.031 0.000 1.180 58 V CB 0.057 31.934 31.823 0.091 0.000 0.932 58 V HN 0.787 nan 8.190 nan 0.000 0.483 59 K N -0.399 119.999 120.400 -0.003 0.000 2.587 59 K HA 0.423 4.743 4.320 0.000 0.000 0.276 59 K C -1.414 175.183 176.600 -0.004 0.000 0.956 59 K CA -0.428 55.857 56.287 -0.004 0.000 0.857 59 K CB 2.288 34.783 32.500 -0.009 0.000 1.431 59 K HN 0.134 nan 8.250 nan 0.000 0.420 60 T N 3.852 118.409 114.554 0.004 0.000 2.743 60 T HA 0.267 4.617 4.350 0.000 0.000 0.293 60 T C 1.159 175.869 174.700 0.018 0.000 0.945 60 T CA -0.439 61.668 62.100 0.011 0.000 1.030 60 T CB 0.605 69.480 68.868 0.012 0.000 0.912 60 T HN 0.465 nan 8.240 nan 0.000 0.483 61 L N 2.173 123.413 121.223 0.028 0.000 2.270 61 L HA 0.352 4.693 4.340 0.000 0.000 0.210 61 L C 1.522 178.419 176.870 0.046 0.000 1.104 61 L CA 0.365 55.233 54.840 0.045 0.000 0.804 61 L CB -0.178 41.927 42.059 0.076 0.000 0.937 61 L HN 0.872 nan 8.230 nan 0.000 0.450 62 G N -1.018 107.805 108.800 0.039 0.000 2.356 62 G HA2 0.341 4.301 3.960 0.000 0.000 0.281 62 G HA3 0.341 4.301 3.960 0.000 0.000 0.281 62 G C -1.652 173.265 174.900 0.029 0.000 1.246 62 G CA -0.613 44.507 45.100 0.034 0.000 0.889 62 G HN 0.023 nan 8.290 nan 0.000 0.486 68 K N -1.057 119.353 120.400 0.018 0.000 2.168 68 K HA 0.809 5.129 4.320 0.000 0.000 0.239 68 K C -1.049 175.567 176.600 0.027 0.000 0.999 68 K CA -0.781 55.519 56.287 0.021 0.000 0.900 68 K CB 2.261 34.772 32.500 0.018 0.000 1.111 68 K HN 0.314 nan 8.250 nan 0.000 0.452 69 V N 1.377 121.310 119.914 0.032 0.000 2.448 69 V HA 0.345 4.465 4.120 0.000 0.000 0.295 69 V C -0.576 175.541 176.094 0.039 0.000 1.025 69 V CA -0.845 61.481 62.300 0.043 0.000 0.859 69 V CB 1.274 33.131 31.823 0.057 0.000 0.988 69 V HN 0.692 nan 8.190 nan 0.000 0.431 70 K N 3.282 123.703 120.400 0.035 0.000 2.267 70 K HA 0.688 5.008 4.320 0.000 0.000 0.246 70 K C -1.264 175.340 176.600 0.007 0.000 0.954 70 K CA -1.038 55.260 56.287 0.018 0.000 0.824 70 K CB 2.636 35.142 32.500 0.008 0.000 1.167 70 K HN 0.450 nan 8.250 nan 0.000 0.431 71 L N 1.577 122.781 121.223 -0.030 0.000 2.289 71 L HA 0.655 4.995 4.340 0.000 0.000 0.285 71 L C -1.030 175.814 176.870 -0.045 0.000 1.049 71 L CA 0.251 55.035 54.840 -0.093 0.000 0.804 71 L CB 1.101 43.046 42.059 -0.189 0.000 1.195 71 L HN 0.811 nan 8.230 nan 0.000 0.428 72 A N 4.075 126.879 122.820 -0.027 0.000 2.593 72 A HA 0.817 5.137 4.320 0.000 0.000 0.290 72 A C -1.932 175.703 177.584 0.086 0.000 1.126 72 A CA -0.344 51.689 52.037 -0.006 0.000 0.695 72 A CB 1.343 20.314 19.000 -0.047 0.000 1.290 72 A HN 0.938 nan 8.150 nan 0.000 0.414 73 Y N -1.634 118.646 120.300 -0.033 0.000 2.513 73 Y HA 0.707 5.257 4.550 0.000 0.000 0.340 73 Y C -0.574 175.335 175.900 0.015 0.000 1.055 73 Y CA -0.820 57.271 58.100 -0.015 0.000 1.020 73 Y CB 0.586 39.039 38.460 -0.010 0.000 1.301 73 Y HN 0.888 nan 8.280 nan 0.000 0.453 74 H N 1.826 120.914 119.070 0.030 0.000 2.929 74 H HA 0.201 4.757 4.556 0.000 0.000 0.317 74 H C 0.453 175.874 175.328 0.155 0.000 1.031 74 H CA 0.915 56.939 56.048 -0.040 0.000 1.466 74 H CB 1.240 30.897 29.762 -0.175 0.000 1.482 74 H HN 0.916 nan 8.280 nan 0.000 0.561 75 T N 2.604 117.375 114.554 0.361 0.000 3.129 75 T HA -0.024 4.327 4.350 0.000 0.000 0.251 75 T C 1.343 176.244 174.700 0.334 0.000 1.117 75 T CA 0.894 63.179 62.100 0.308 0.000 1.034 75 T CB 0.193 69.139 68.868 0.129 0.000 0.968 75 T HN 0.613 nan 8.240 nan 0.000 0.526 76 T N 1.798 116.662 114.554 0.517 0.000 2.980 76 T HA -0.023 4.327 4.350 0.000 0.000 0.239 76 T C 2.523 177.276 174.700 0.088 0.000 1.011 76 T CA 1.305 63.572 62.100 0.277 0.000 1.171 76 T CB -0.362 68.680 68.868 0.290 0.000 0.873 76 T HN 0.567 nan 8.240 nan 0.000 0.431 77 T N -0.943 113.572 114.554 -0.065 0.000 3.054 77 T HA 0.360 4.710 4.350 0.000 0.000 0.259 77 T C 1.910 176.605 174.700 -0.008 0.000 1.092 77 T CA 1.115 63.145 62.100 -0.116 0.000 1.121 77 T CB -0.184 68.509 68.868 -0.292 0.000 0.912 77 T HN 0.592 nan 8.240 nan 0.000 0.489 78 G N 1.921 110.780 108.800 0.099 0.000 2.176 78 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 78 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 78 G C 0.046 175.001 174.900 0.091 0.000 0.979 78 G CA 0.180 45.353 45.100 0.122 0.000 0.641 78 G HN 1.096 nan 8.290 nan 0.000 0.530 79 Q N 0.976 120.807 119.800 0.052 0.000 2.263 79 Q HA 0.331 4.671 4.340 0.000 0.000 0.289 79 Q C -0.042 176.008 176.000 0.084 0.000 1.061 79 Q CA 0.177 55.993 55.803 0.021 0.000 0.927 79 Q CB 0.691 29.360 28.738 -0.115 0.000 1.154 79 Q HN 0.409 nan 8.270 nan 0.000 0.378 80 K N 2.168 122.632 120.400 0.106 0.000 2.326 80 K HA 0.387 4.707 4.320 0.000 0.000 0.275 80 K C -0.836 175.876 176.600 0.186 0.000 1.018 80 K CA -0.334 56.030 56.287 0.128 0.000 0.962 80 K CB 1.489 34.068 32.500 0.133 0.000 0.953 80 K HN 0.484 nan 8.250 nan 0.000 0.475 81 V N 1.198 121.197 119.914 0.141 0.000 3.087 81 V HA 0.564 4.684 4.120 0.000 0.000 0.306 81 V C -1.471 174.714 176.094 0.151 0.000 1.187 81 V CA -0.759 61.654 62.300 0.188 0.000 0.999 81 V CB 2.208 34.099 31.823 0.114 0.000 1.049 81 V HN 0.905 nan 8.190 nan 0.000 0.431 82 A N 5.092 128.038 122.820 0.210 0.000 2.330 82 A HA 0.865 5.186 4.320 0.000 0.000 0.327 82 A C -1.080 176.573 177.584 0.115 0.000 1.155 82 A CA -0.531 51.605 52.037 0.166 0.000 0.803 82 A CB 0.855 19.995 19.000 0.234 0.000 1.208 82 A HN 0.763 nan 8.150 nan 0.000 0.477 83 L N 3.035 124.303 121.223 0.075 0.000 2.264 83 L HA 0.342 4.682 4.340 0.000 0.000 0.287 83 L C 0.011 176.914 176.870 0.054 0.000 1.039 83 L CA -0.292 54.582 54.840 0.057 0.000 0.829 83 L CB 1.010 43.089 42.059 0.033 0.000 1.211 83 L HN 0.618 nan 8.230 nan 0.000 0.427 84 K N 5.423 125.856 120.400 0.056 0.000 2.250 84 K HA 0.427 4.747 4.320 0.000 0.000 0.280 84 K C -0.491 176.130 176.600 0.035 0.000 1.098 84 K CA -0.328 55.987 56.287 0.047 0.000 0.916 84 K CB 1.184 33.714 32.500 0.049 0.000 1.209 84 K HN 0.512 nan 8.250 nan 0.000 0.461 85 I N 5.299 125.886 120.570 0.029 0.000 2.308 85 I HA 0.190 4.360 4.170 0.000 0.000 0.293 85 I C 0.070 176.199 176.117 0.019 0.000 1.078 85 I CA -0.286 61.028 61.300 0.022 0.000 1.292 85 I CB 0.314 38.325 38.000 0.018 0.000 1.423 85 I HN 0.326 nan 8.210 nan 0.000 0.493 86 I N 6.378 126.958 120.570 0.017 0.000 2.339 86 I HA 0.303 4.473 4.170 0.000 0.000 0.290 86 I C -0.394 175.729 176.117 0.010 0.000 0.994 86 I CA -0.573 60.735 61.300 0.013 0.000 1.191 86 I CB 1.058 39.066 38.000 0.012 0.000 1.343 86 I HN 0.477 nan 8.210 nan 0.000 0.458 87 N N 5.724 124.429 118.700 0.009 0.000 2.438 87 N HA 0.232 4.973 4.740 0.000 0.000 0.282 87 N C -0.720 174.793 175.510 0.005 0.000 1.037 87 N CA -0.713 52.341 53.050 0.007 0.000 0.942 87 N CB 1.096 39.587 38.487 0.007 0.000 1.136 87 N HN 0.385 nan 8.380 nan 0.000 0.481 88 K N 3.756 124.159 120.400 0.004 0.000 2.319 88 K HA 0.015 4.335 4.320 0.000 0.000 0.277 88 K C -0.074 176.527 176.600 0.002 0.000 1.111 88 K CA 0.451 56.740 56.287 0.003 0.000 1.093 88 K CB -0.304 32.197 32.500 0.002 0.000 0.910 88 K HN 0.631 nan 8.250 nan 0.000 0.452 97 Q N 0.254 120.044 119.800 -0.017 0.000 2.181 97 Q HA -0.069 4.271 4.340 0.000 0.000 0.205 97 Q C 1.602 177.586 176.000 -0.027 0.000 0.980 97 Q CA 2.212 58.005 55.803 -0.018 0.000 0.862 97 Q CB -0.058 28.673 28.738 -0.013 0.000 0.905 97 Q HN 1.022 nan 8.270 nan 0.000 0.429 98 G N 0.854 109.635 108.800 -0.031 0.000 2.432 98 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 98 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 98 G C 1.440 176.300 174.900 -0.067 0.000 1.135 98 G CA 0.284 45.358 45.100 -0.043 0.000 0.767 98 G HN 0.225 nan 8.290 nan 0.000 0.550 99 R N -0.326 120.137 120.500 -0.062 0.000 2.090 99 R HA 0.099 4.439 4.340 0.000 0.000 0.228 99 R C 2.441 178.690 176.300 -0.084 0.000 1.110 99 R CA 0.615 56.666 56.100 -0.082 0.000 0.973 99 R CB -0.204 30.061 30.300 -0.058 0.000 0.869 99 R HN 0.268 nan 8.270 nan 0.000 0.440 100 I N 1.256 121.793 120.570 -0.054 0.000 2.226 100 I HA -0.218 3.952 4.170 0.000 0.000 0.245 100 I C 1.986 178.072 176.117 -0.051 0.000 1.100 100 I CA 1.547 62.823 61.300 -0.040 0.000 1.374 100 I CB -0.923 37.066 38.000 -0.019 0.000 1.057 100 I HN 0.256 nan 8.210 nan 0.000 0.413 101 E N 0.374 120.541 120.200 -0.056 0.000 2.110 101 E HA -0.242 4.108 4.350 0.000 0.000 0.193 101 E C 2.325 178.865 176.600 -0.100 0.000 0.988 101 E CA 0.876 57.243 56.400 -0.056 0.000 0.804 101 E CB -0.116 29.558 29.700 -0.044 0.000 0.745 101 E HN 0.351 nan 8.360 nan 0.000 0.458 102 R N 1.001 121.397 120.500 -0.173 0.000 2.081 102 R HA -0.199 4.141 4.340 0.000 0.000 0.235 102 R C 2.082 178.114 176.300 -0.447 0.000 1.131 102 R CA 1.597 57.475 56.100 -0.370 0.000 0.960 102 R CB 0.026 30.064 30.300 -0.437 0.000 0.856 102 R HN 0.010 nan 8.270 nan 0.000 0.436 103 E N 0.412 120.470 120.200 -0.236 0.000 2.031 103 E HA -0.152 4.198 4.350 0.000 0.000 0.193 103 E C 1.867 178.461 176.600 -0.010 0.000 0.994 103 E CA 1.583 57.929 56.400 -0.090 0.000 0.800 103 E CB -0.110 29.586 29.700 -0.006 0.000 0.752 103 E HN 0.350 nan 8.360 nan 0.000 0.447 104 I N -0.004 120.558 120.570 -0.015 0.000 2.163 104 I HA -0.313 3.857 4.170 0.000 0.000 0.243 104 I C 2.534 178.669 176.117 0.029 0.000 1.085 104 I CA 1.404 62.714 61.300 0.017 0.000 1.347 104 I CB -0.421 37.585 38.000 0.010 0.000 1.044 104 I HN 0.151 nan 8.210 nan 0.000 0.408 105 S N 0.049 115.757 115.700 0.014 0.000 2.356 105 S HA -0.226 4.244 4.470 0.000 0.000 0.223 105 S C 2.251 176.933 174.600 0.137 0.000 1.032 105 S CA 1.398 59.636 58.200 0.063 0.000 1.005 105 S CB -0.390 62.846 63.200 0.060 0.000 0.867 105 S HN 0.330 nan 8.310 nan 0.000 0.449 106 Y N 1.812 122.018 120.300 -0.157 0.000 2.097 106 Y HA -0.015 4.535 4.550 0.000 0.000 0.282 106 Y C 2.368 178.155 175.900 -0.189 0.000 1.152 106 Y CA 0.724 58.639 58.100 -0.308 0.000 1.136 106 Y CB -1.079 36.973 38.460 -0.678 0.000 0.975 106 Y HN 0.250 nan 8.280 nan 0.000 0.498 107 L N -0.644 120.648 121.223 0.115 0.000 2.127 107 L HA -0.249 4.091 4.340 0.000 0.000 0.211 107 L C 2.450 179.360 176.870 0.067 0.000 1.089 107 L CA 1.339 56.258 54.840 0.132 0.000 0.757 107 L CB -0.408 41.736 42.059 0.141 0.000 0.899 107 L HN 0.185 nan 8.230 nan 0.000 0.434 108 R N -0.621 119.910 120.500 0.052 0.000 2.119 108 R HA -0.123 4.217 4.340 0.000 0.000 0.222 108 R C 2.128 178.449 176.300 0.035 0.000 1.088 108 R CA 0.846 56.968 56.100 0.038 0.000 0.984 108 R CB -0.227 30.097 30.300 0.039 0.000 0.884 108 R HN 0.185 nan 8.270 nan 0.000 0.447 109 L N 0.749 121.985 121.223 0.022 0.000 2.109 109 L HA 0.053 4.393 4.340 0.000 0.000 0.207 109 L C 0.254 177.108 176.870 -0.027 0.000 1.086 109 L CA 1.505 56.344 54.840 -0.001 0.000 0.760 109 L CB 0.102 42.136 42.059 -0.041 0.000 0.910 109 L HN -0.039 nan 8.230 nan 0.000 0.437 110 L N 1.284 122.507 121.223 0.001 0.000 2.262 110 L HA 0.438 4.778 4.340 0.000 0.000 0.288 110 L C -0.412 176.537 176.870 0.132 0.000 1.035 110 L CA -0.329 54.597 54.840 0.143 0.000 0.820 110 L CB 1.011 43.172 42.059 0.169 0.000 1.204 110 L HN -0.025 nan 8.230 nan 0.000 0.424 111 R N 2.638 123.202 120.500 0.107 0.000 2.320 111 R HA 0.486 4.826 4.340 0.000 0.000 0.319 111 R C -1.017 175.107 176.300 -0.293 0.000 0.969 111 R CA -0.417 55.654 56.100 -0.049 0.000 0.857 111 R CB 0.645 30.945 30.300 -0.000 0.000 1.160 111 R HN 0.470 nan 8.270 nan 0.000 0.491 112 H N 3.240 122.079 119.070 -0.385 0.000 3.038 112 H HA 0.233 4.790 4.556 0.000 0.000 0.362 112 H C -2.221 172.959 175.328 -0.248 0.000 1.167 112 H CA -2.082 53.687 56.048 -0.464 0.000 1.197 112 H CB 2.587 31.946 29.762 -0.672 0.000 1.840 112 H HN 0.247 nan 8.280 nan 0.000 0.540 113 P HA -0.112 nan 4.420 nan 0.000 0.220 113 P C 0.428 177.460 177.300 -0.447 0.000 1.144 113 P CA 1.382 64.206 63.100 -0.460 0.000 0.800 113 P CB 0.167 31.535 31.700 -0.554 0.000 0.772 114 H N -2.163 117.072 119.070 0.275 0.000 2.512 114 H HA 0.356 4.912 4.556 0.000 0.000 0.276 114 H C 0.439 175.848 175.328 0.135 0.000 1.126 114 H CA -0.324 55.855 56.048 0.220 0.000 1.060 114 H CB 0.413 30.318 29.762 0.238 0.000 1.646 114 H HN 0.199 nan 8.280 nan 0.000 0.571 115 I N 1.293 121.972 120.570 0.181 0.000 2.433 115 I HA 0.170 4.340 4.170 0.000 0.000 0.292 115 I C 0.235 176.385 176.117 0.054 0.000 1.001 115 I CA -0.991 60.372 61.300 0.105 0.000 1.119 115 I CB 2.556 40.642 38.000 0.143 0.000 1.289 115 I HN -0.089 nan 8.210 nan 0.000 0.438 116 I N 7.014 127.606 120.570 0.037 0.000 2.752 116 I HA -0.072 4.098 4.170 0.000 0.000 0.289 116 I C 0.383 176.480 176.117 -0.032 0.000 1.197 116 I CA 0.499 61.802 61.300 0.005 0.000 1.432 116 I CB 0.066 38.072 38.000 0.010 0.000 1.359 116 I HN 0.414 nan 8.210 nan 0.000 0.571 117 K N 7.204 127.522 120.400 -0.137 0.000 2.218 117 K HA 0.270 4.590 4.320 0.000 0.000 0.276 117 K C -0.779 175.609 176.600 -0.353 0.000 1.022 117 K CA -0.693 55.407 56.287 -0.311 0.000 0.946 117 K CB 1.236 33.372 32.500 -0.607 0.000 1.000 117 K HN 0.363 nan 8.250 nan 0.000 0.468 118 L N 4.014 125.080 121.223 -0.260 0.000 2.277 118 L HA 0.207 4.547 4.340 0.000 0.000 0.284 118 L C -0.090 176.687 176.870 -0.156 0.000 1.028 118 L CA -0.015 54.738 54.840 -0.145 0.000 0.835 118 L CB 0.388 42.435 42.059 -0.020 0.000 1.215 118 L HN 0.494 nan 8.230 nan 0.000 0.425 119 Y N 1.684 122.008 120.300 0.040 0.000 2.475 119 Y HA 0.274 4.824 4.550 0.000 0.000 0.289 119 Y C 0.570 176.482 175.900 0.021 0.000 1.121 119 Y CA 0.026 58.143 58.100 0.029 0.000 1.257 119 Y CB 0.336 38.812 38.460 0.027 0.000 1.026 119 Y HN 0.590 nan 8.280 nan 0.000 0.555 120 D N -1.990 118.503 120.400 0.155 0.000 2.766 120 D HA 0.274 4.914 4.640 0.000 0.000 0.244 120 D C -1.871 174.471 176.300 0.071 0.000 1.198 120 D CA -0.328 53.730 54.000 0.096 0.000 0.739 120 D CB 1.641 42.489 40.800 0.079 0.000 1.379 120 D HN -0.317 nan 8.370 nan 0.000 0.437 121 V N 3.061 123.007 119.914 0.053 0.000 2.409 121 V HA 0.505 4.625 4.120 0.000 0.000 0.290 121 V C 0.118 176.233 176.094 0.035 0.000 1.017 121 V CA -0.586 61.740 62.300 0.042 0.000 0.841 121 V CB 1.301 33.145 31.823 0.035 0.000 1.003 121 V HN 0.423 nan 8.190 nan 0.000 0.426 122 I N 5.226 125.815 120.570 0.032 0.000 2.315 122 I HA 0.458 4.628 4.170 0.000 0.000 0.291 122 I C 0.140 176.270 176.117 0.022 0.000 1.006 122 I CA -0.180 61.136 61.300 0.027 0.000 1.265 122 I CB 1.016 39.031 38.000 0.025 0.000 1.387 122 I HN 0.476 nan 8.210 nan 0.000 0.475 123 K N 4.987 125.399 120.400 0.019 0.000 2.316 123 K HA 0.686 5.006 4.320 0.000 0.000 0.251 123 K C -0.678 175.930 176.600 0.013 0.000 0.934 123 K CA -0.644 55.652 56.287 0.015 0.000 0.802 123 K CB 2.400 34.909 32.500 0.015 0.000 1.171 123 K HN 0.735 nan 8.250 nan 0.000 0.426 124 S N -0.060 115.646 115.700 0.010 0.000 2.806 124 S HA 0.251 4.721 4.470 0.000 0.000 0.306 124 S C 0.705 175.309 174.600 0.007 0.000 1.167 124 S CA -0.940 57.265 58.200 0.008 0.000 0.847 124 S CB 1.192 64.397 63.200 0.008 0.000 1.216 124 S HN 0.717 nan 8.310 nan 0.000 0.532 125 K N -0.185 120.218 120.400 0.006 0.000 2.280 125 K HA -0.031 4.289 4.320 0.000 0.000 0.202 125 K C 0.287 176.889 176.600 0.004 0.000 1.047 125 K CA 1.645 57.934 56.287 0.005 0.000 0.942 125 K CB -0.296 32.207 32.500 0.004 0.000 0.739 125 K HN 0.448 nan 8.250 nan 0.000 0.457 126 D N 1.013 121.415 120.400 0.005 0.000 2.394 126 D HA 0.014 4.654 4.640 0.000 0.000 0.226 126 D C 0.129 176.433 176.300 0.005 0.000 0.990 126 D CA 0.651 54.653 54.000 0.005 0.000 0.902 126 D CB 0.460 41.262 40.800 0.004 0.000 1.038 126 D HN 0.570 nan 8.370 nan 0.000 0.499 127 E N 0.076 120.280 120.200 0.007 0.000 2.367 127 E HA 0.575 4.925 4.350 0.000 0.000 0.273 127 E C -1.004 175.602 176.600 0.010 0.000 0.903 127 E CA -0.762 55.643 56.400 0.008 0.000 0.764 127 E CB 2.236 31.941 29.700 0.009 0.000 1.252 127 E HN -0.151 nan 8.360 nan 0.000 0.446 128 I N 2.207 122.784 120.570 0.012 0.000 2.406 128 I HA 0.378 4.548 4.170 0.000 0.000 0.290 128 I C -0.613 175.515 176.117 0.018 0.000 0.999 128 I CA -0.912 60.396 61.300 0.014 0.000 1.124 128 I CB 1.453 39.461 38.000 0.012 0.000 1.289 128 I HN 0.448 nan 8.210 nan 0.000 0.441 129 I N 6.680 127.264 120.570 0.022 0.000 2.382 129 I HA 0.363 4.533 4.170 0.000 0.000 0.285 129 I C -0.309 175.829 176.117 0.035 0.000 1.007 129 I CA -0.364 60.952 61.300 0.027 0.000 1.142 129 I CB 1.313 39.328 38.000 0.024 0.000 1.289 129 I HN 0.443 nan 8.210 nan 0.000 0.453 130 M N 6.193 125.818 119.600 0.041 0.000 2.146 130 M HA 0.323 4.803 4.480 0.000 0.000 0.357 130 M C -0.582 175.760 176.300 0.070 0.000 1.261 130 M CA -0.547 54.785 55.300 0.053 0.000 1.106 130 M CB 1.386 34.017 32.600 0.051 0.000 1.612 130 M HN 0.244 nan 8.290 nan 0.000 0.470 131 V N 6.090 126.057 119.914 0.088 0.000 2.304 131 V HA 0.441 4.561 4.120 0.000 0.000 0.269 131 V C -0.132 176.079 176.094 0.193 0.000 1.036 131 V CA -0.316 62.061 62.300 0.129 0.000 0.840 131 V CB 0.097 31.992 31.823 0.121 0.000 1.036 131 V HN 0.697 nan 8.190 nan 0.000 0.466 132 I N 4.022 124.705 120.570 0.189 0.000 2.474 132 I HA 0.403 4.573 4.170 0.000 0.000 0.294 132 I C 0.552 176.820 176.117 0.252 0.000 1.005 132 I CA -0.800 60.593 61.300 0.155 0.000 1.113 132 I CB 2.138 40.202 38.000 0.107 0.000 1.289 132 I HN 0.726 nan 8.210 nan 0.000 0.436 133 E N 5.065 125.392 120.200 0.212 0.000 2.452 133 E HA -0.089 4.261 4.350 0.000 0.000 0.261 133 E C -1.196 175.555 176.600 0.252 0.000 0.987 133 E CA -0.175 56.434 56.400 0.348 0.000 0.926 133 E CB 0.597 30.441 29.700 0.240 0.000 0.934 133 E HN 0.491 nan 8.360 nan 0.000 0.452 134 Y N 2.575 122.961 120.300 0.142 0.000 2.335 134 Y HA 0.379 4.929 4.550 0.000 0.000 0.331 134 Y C -0.668 175.271 175.900 0.064 0.000 1.094 134 Y CA -0.409 57.744 58.100 0.088 0.000 1.253 134 Y CB 0.899 39.407 38.460 0.078 0.000 1.203 134 Y HN 0.652 nan 8.280 nan 0.000 0.508 135 A N 4.454 126.956 122.820 -0.529 0.000 2.457 135 A HA 0.508 4.828 4.320 0.000 0.000 0.283 135 A C 0.666 177.804 177.584 -0.744 0.000 1.166 135 A CA -0.137 51.594 52.037 -0.510 0.000 0.740 135 A CB 0.360 19.237 19.000 -0.206 0.000 1.181 135 A HN 1.081 nan 8.150 nan 0.000 0.446 136 G N 1.366 109.651 108.800 -0.858 0.000 2.920 136 G HA2 0.113 4.073 3.960 0.000 0.000 0.208 136 G HA3 0.113 4.073 3.960 0.000 0.000 0.208 136 G C 0.255 175.049 174.900 -0.177 0.000 1.159 136 G CA 0.060 44.809 45.100 -0.585 0.000 0.784 136 G HN 0.629 nan 8.290 nan 0.000 0.535 137 N N 0.124 118.734 118.700 -0.149 0.000 2.321 137 N HA 0.291 5.031 4.740 0.000 0.000 0.290 137 N C -1.159 174.320 175.510 -0.052 0.000 1.212 137 N CA -0.504 52.515 53.050 -0.052 0.000 0.767 137 N CB 2.052 40.534 38.487 -0.008 0.000 1.494 137 N HN 0.110 nan 8.380 nan 0.000 0.479 138 E N 0.751 120.948 120.200 -0.004 0.000 2.242 138 E HA 0.124 4.475 4.350 0.000 0.000 0.275 138 E C 0.843 177.461 176.600 0.029 0.000 1.002 138 E CA -0.593 55.815 56.400 0.013 0.000 0.841 138 E CB 1.913 31.640 29.700 0.045 0.000 1.109 138 E HN 0.332 nan 8.360 nan 0.000 0.394 139 L N 2.610 123.835 121.223 0.003 0.000 2.127 139 L HA -0.148 4.192 4.340 0.000 0.000 0.211 139 L C 1.336 178.203 176.870 -0.006 0.000 1.089 139 L CA 1.829 56.602 54.840 -0.112 0.000 0.757 139 L CB -0.248 41.689 42.059 -0.202 0.000 0.899 139 L HN 0.578 nan 8.230 nan 0.000 0.434 140 F N 0.457 120.377 119.950 -0.051 0.000 2.293 140 F HA -0.078 4.449 4.527 0.000 0.000 0.297 140 F C 2.174 177.994 175.800 0.034 0.000 1.089 140 F CA 1.163 59.165 58.000 0.004 0.000 1.377 140 F CB -0.790 38.208 39.000 -0.004 0.000 1.051 140 F HN 0.403 nan 8.300 nan 0.000 0.511 141 D N -1.434 119.073 120.400 0.178 0.000 2.178 141 D HA -0.268 4.372 4.640 0.000 0.000 0.202 141 D C 2.022 178.378 176.300 0.093 0.000 0.974 141 D CA 1.025 55.093 54.000 0.113 0.000 0.841 141 D CB -1.264 39.589 40.800 0.088 0.000 0.953 141 D HN 0.366 nan 8.370 nan 0.000 0.478 142 Y N 1.013 121.297 120.300 -0.027 0.000 2.181 142 Y HA -0.113 4.437 4.550 0.000 0.000 0.288 142 Y C 2.071 177.943 175.900 -0.046 0.000 1.146 142 Y CA 1.588 59.663 58.100 -0.041 0.000 1.164 142 Y CB -0.144 38.263 38.460 -0.089 0.000 0.982 142 Y HN -0.048 nan 8.280 nan 0.000 0.515 143 I N -1.380 119.215 120.570 0.042 0.000 2.179 143 I HA -0.308 3.862 4.170 0.000 0.000 0.242 143 I C 2.193 178.279 176.117 -0.051 0.000 1.088 143 I CA 1.293 62.565 61.300 -0.046 0.000 1.357 143 I CB -0.660 37.232 38.000 -0.180 0.000 1.051 143 I HN 0.050 nan 8.210 nan 0.000 0.409 144 V N 0.269 120.178 119.914 -0.008 0.000 2.307 144 V HA -0.274 3.847 4.120 0.000 0.000 0.245 144 V C 2.349 178.426 176.094 -0.029 0.000 1.045 144 V CA 1.785 64.090 62.300 0.007 0.000 1.024 144 V CB -0.664 31.191 31.823 0.054 0.000 0.651 144 V HN 0.461 nan 8.190 nan 0.000 0.449 145 Q N -0.568 119.200 119.800 -0.053 0.000 2.369 145 Q HA -0.004 4.336 4.340 0.000 0.000 0.206 145 Q C 0.916 176.842 176.000 -0.122 0.000 0.963 145 Q CA 0.617 56.376 55.803 -0.073 0.000 0.894 145 Q CB 0.192 28.894 28.738 -0.059 0.000 0.965 145 Q HN 0.595 nan 8.270 nan 0.000 0.475 146 R N 0.521 120.910 120.500 -0.186 0.000 2.691 146 R HA 0.258 4.598 4.340 0.000 0.000 0.259 146 R C -0.627 175.599 176.300 -0.123 0.000 1.048 146 R CA -0.832 55.150 56.100 -0.197 0.000 1.086 146 R CB 0.654 30.745 30.300 -0.348 0.000 1.166 146 R HN -0.014 nan 8.270 nan 0.000 0.526 147 D N 0.965 121.304 120.400 -0.102 0.000 2.369 147 D HA -0.006 4.634 4.640 0.000 0.000 0.241 147 D C -0.069 176.190 176.300 -0.069 0.000 1.271 147 D CA -0.031 53.923 54.000 -0.078 0.000 0.942 147 D CB 0.411 41.168 40.800 -0.072 0.000 1.129 147 D HN 0.175 nan 8.370 nan 0.000 0.476 148 K N 1.049 121.405 120.400 -0.072 0.000 2.437 148 K HA -0.007 4.313 4.320 0.000 0.000 0.277 148 K C 0.050 176.624 176.600 -0.044 0.000 1.073 148 K CA -0.023 56.223 56.287 -0.069 0.000 1.105 148 K CB -0.052 32.371 32.500 -0.129 0.000 0.881 148 K HN 0.432 nan 8.250 nan 0.000 0.475 149 M N 2.907 122.507 119.600 0.001 0.000 2.242 149 M HA 0.151 4.631 4.480 0.000 0.000 0.344 149 M C 0.050 176.371 176.300 0.035 0.000 1.140 149 M CA -0.337 54.987 55.300 0.040 0.000 1.160 149 M CB 1.143 33.820 32.600 0.129 0.000 1.491 149 M HN 0.596 nan 8.290 nan 0.000 0.459 150 S N 0.912 116.629 115.700 0.029 0.000 2.566 150 S HA -0.003 4.467 4.470 0.000 0.000 0.280 150 S C 0.792 175.423 174.600 0.052 0.000 1.343 150 S CA 0.273 58.488 58.200 0.025 0.000 1.036 150 S CB 0.836 64.039 63.200 0.004 0.000 0.866 150 S HN 1.006 nan 8.310 nan 0.000 0.526 151 E N 1.398 121.644 120.200 0.077 0.000 2.118 151 E HA -0.273 4.077 4.350 0.000 0.000 0.195 151 E C 1.803 178.443 176.600 0.066 0.000 0.992 151 E CA 1.581 58.069 56.400 0.147 0.000 0.804 151 E CB -0.229 29.596 29.700 0.208 0.000 0.741 151 E HN 0.820 nan 8.360 nan 0.000 0.458 152 Q N 0.545 120.333 119.800 -0.020 0.000 2.084 152 Q HA -0.167 4.174 4.340 0.000 0.000 0.202 152 Q C 1.942 177.856 176.000 -0.143 0.000 0.978 152 Q CA 1.787 57.523 55.803 -0.112 0.000 0.844 152 Q CB -0.093 28.584 28.738 -0.102 0.000 0.898 152 Q HN 0.378 nan 8.270 nan 0.000 0.426 153 E N -0.277 119.861 120.200 -0.103 0.000 2.047 153 E HA -0.158 4.192 4.350 0.000 0.000 0.191 153 E C 1.860 178.354 176.600 -0.177 0.000 0.987 153 E CA 0.876 57.166 56.400 -0.182 0.000 0.799 153 E CB -0.106 29.566 29.700 -0.046 0.000 0.752 153 E HN 0.366 nan 8.360 nan 0.000 0.449 154 A N 1.369 124.216 122.820 0.046 0.000 1.908 154 A HA -0.230 4.090 4.320 0.000 0.000 0.218 154 A C 2.164 179.859 177.584 0.186 0.000 1.181 154 A CA 1.756 53.907 52.037 0.190 0.000 0.627 154 A CB -0.585 18.534 19.000 0.198 0.000 0.818 154 A HN 0.209 nan 8.150 nan 0.000 0.445 155 R N -0.548 119.992 120.500 0.066 0.000 2.081 155 R HA -0.152 4.188 4.340 0.000 0.000 0.235 155 R C 2.450 178.680 176.300 -0.117 0.000 1.131 155 R CA 1.635 57.693 56.100 -0.069 0.000 0.960 155 R CB -0.320 29.649 30.300 -0.553 0.000 0.856 155 R HN 0.561 nan 8.270 nan 0.000 0.436 156 R N -0.460 119.907 120.500 -0.222 0.000 2.094 156 R HA -0.197 4.143 4.340 0.000 0.000 0.239 156 R C 1.989 178.178 176.300 -0.186 0.000 1.137 156 R CA 2.218 58.149 56.100 -0.282 0.000 0.943 156 R CB -0.400 29.657 30.300 -0.405 0.000 0.850 156 R HN 0.198 nan 8.270 nan 0.000 0.433 157 F N -0.139 119.789 119.950 -0.037 0.000 2.134 157 F HA -0.161 4.366 4.527 0.000 0.000 0.299 157 F C 2.172 177.986 175.800 0.022 0.000 1.097 157 F CA 1.005 58.982 58.000 -0.038 0.000 1.264 157 F CB -1.034 37.959 39.000 -0.013 0.000 1.001 157 F HN 0.057 nan 8.300 nan 0.000 0.479 158 F N 1.176 121.221 119.950 0.159 0.000 2.171 158 F HA -0.229 4.298 4.527 0.000 0.000 0.300 158 F C 2.352 178.243 175.800 0.152 0.000 1.090 158 F CA 1.640 59.744 58.000 0.173 0.000 1.293 158 F CB -0.729 38.428 39.000 0.262 0.000 1.013 158 F HN 0.024 nan 8.300 nan 0.000 0.486 159 Q N -0.256 119.509 119.800 -0.057 0.000 2.084 159 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 159 Q C 2.220 178.146 176.000 -0.124 0.000 0.978 159 Q CA 2.020 57.687 55.803 -0.227 0.000 0.844 159 Q CB -0.371 28.086 28.738 -0.469 0.000 0.898 159 Q HN 0.573 nan 8.270 nan 0.000 0.426 160 Q N 0.285 119.971 119.800 -0.190 0.000 2.084 160 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 160 Q C 2.122 178.008 176.000 -0.191 0.000 0.978 160 Q CA 1.224 56.815 55.803 -0.353 0.000 0.844 160 Q CB -0.160 28.153 28.738 -0.708 0.000 0.898 160 Q HN 0.421 nan 8.270 nan 0.000 0.426 161 I N 0.470 120.956 120.570 -0.140 0.000 2.142 161 I HA -0.272 3.899 4.170 0.000 0.000 0.240 161 I C 2.106 178.120 176.117 -0.173 0.000 1.078 161 I CA 0.817 62.043 61.300 -0.123 0.000 1.343 161 I CB -0.273 37.687 38.000 -0.067 0.000 1.046 161 I HN 0.224 nan 8.210 nan 0.000 0.405 162 I N 0.114 120.533 120.570 -0.252 0.000 2.286 162 I HA -0.274 3.896 4.170 0.000 0.000 0.248 162 I C 2.770 178.811 176.117 -0.126 0.000 1.115 162 I CA 1.434 62.581 61.300 -0.254 0.000 1.392 162 I CB -1.350 36.444 38.000 -0.343 0.000 1.065 162 I HN 0.238 nan 8.210 nan 0.000 0.418 163 S N 0.720 116.410 115.700 -0.018 0.000 2.359 163 S HA -0.167 4.304 4.470 0.000 0.000 0.224 163 S C 2.230 176.755 174.600 -0.124 0.000 1.035 163 S CA 1.636 59.876 58.200 0.066 0.000 1.018 163 S CB -0.120 63.210 63.200 0.216 0.000 0.876 163 S HN 0.492 nan 8.310 nan 0.000 0.448 164 A N 0.583 123.242 122.820 -0.268 0.000 1.898 164 A HA 0.021 4.341 4.320 0.000 0.000 0.216 164 A C 2.331 179.769 177.584 -0.244 0.000 1.181 164 A CA 1.675 53.398 52.037 -0.524 0.000 0.620 164 A CB -0.938 17.926 19.000 -0.227 0.000 0.819 164 A HN 0.449 nan 8.150 nan 0.000 0.442 165 V N 0.234 120.021 119.914 -0.212 0.000 2.358 165 V HA -0.223 3.897 4.120 0.000 0.000 0.246 165 V C 2.638 178.491 176.094 -0.402 0.000 1.047 165 V CA 2.113 64.240 62.300 -0.289 0.000 1.035 165 V CB -0.662 30.964 31.823 -0.329 0.000 0.658 165 V HN 0.647 nan 8.190 nan 0.000 0.452 166 E N -0.210 119.837 120.200 -0.255 0.000 2.070 166 E HA -0.294 4.056 4.350 0.000 0.000 0.197 166 E C 2.163 178.786 176.600 0.038 0.000 1.004 166 E CA 2.051 58.381 56.400 -0.118 0.000 0.805 166 E CB -0.336 29.372 29.700 0.014 0.000 0.744 166 E HN 0.719 nan 8.360 nan 0.000 0.451 167 Y N 0.541 120.809 120.300 -0.054 0.000 2.165 167 Y HA -0.286 4.264 4.550 0.000 0.000 0.286 167 Y C 2.680 178.638 175.900 0.097 0.000 1.155 167 Y CA 1.963 60.092 58.100 0.049 0.000 1.164 167 Y CB -0.346 38.074 38.460 -0.068 0.000 0.978 167 Y HN 0.158 nan 8.280 nan 0.000 0.513 168 C N -0.411 118.957 119.300 0.114 0.000 2.432 168 C HA -0.202 4.258 4.460 0.000 0.000 0.277 168 C C 2.509 177.590 174.990 0.153 0.000 1.249 168 C CA 1.589 60.676 59.018 0.116 0.000 1.725 168 C CB -1.473 26.404 27.740 0.228 0.000 2.028 168 C HN 0.631 nan 8.230 nan 0.000 0.477 169 H N -0.477 118.604 119.070 0.017 0.000 2.456 169 H HA -0.122 4.434 4.556 0.000 0.000 0.296 169 H C 2.510 177.816 175.328 -0.036 0.000 1.079 169 H CA 0.898 56.937 56.048 -0.015 0.000 1.322 169 H CB -0.028 29.711 29.762 -0.038 0.000 1.388 169 H HN 0.411 nan 8.280 nan 0.000 0.538 170 R N 0.310 120.866 120.500 0.093 0.000 2.115 170 R HA -0.102 4.238 4.340 0.000 0.000 0.230 170 R C 0.810 177.009 176.300 -0.169 0.000 1.111 170 R CA 1.125 57.212 56.100 -0.022 0.000 0.976 170 R CB 0.134 30.414 30.300 -0.034 0.000 0.870 170 R HN 0.400 nan 8.270 nan 0.000 0.445 171 H N -0.239 118.708 119.070 -0.204 0.000 2.519 171 H HA 0.253 4.809 4.556 0.000 0.000 0.289 171 H C -0.207 175.019 175.328 -0.170 0.000 1.040 171 H CA 0.046 55.964 56.048 -0.217 0.000 1.165 171 H CB 0.416 29.992 29.762 -0.311 0.000 1.462 171 H HN 0.034 nan 8.280 nan 0.000 0.555 172 K N 0.106 120.486 120.400 -0.034 0.000 3.230 172 K HA -0.167 4.153 4.320 0.000 0.000 0.285 172 K C -0.786 175.771 176.600 -0.071 0.000 1.196 172 K CA 0.486 56.745 56.287 -0.047 0.000 0.838 172 K CB -1.623 30.845 32.500 -0.053 0.000 1.262 172 K HN 0.364 nan 8.250 nan 0.000 0.492 173 I N 1.395 121.919 120.570 -0.076 0.000 2.355 173 I HA 0.170 4.340 4.170 0.000 0.000 0.288 173 I C 0.305 176.478 176.117 0.093 0.000 0.999 173 I CA -0.990 60.232 61.300 -0.130 0.000 1.163 173 I CB 1.656 39.385 38.000 -0.452 0.000 1.316 173 I HN -0.230 nan 8.210 nan 0.000 0.454 174 V N 6.047 126.010 119.914 0.082 0.000 2.432 174 V HA 0.083 4.204 4.120 0.000 0.000 0.275 174 V C 0.918 177.165 176.094 0.255 0.000 1.043 174 V CA -0.208 62.175 62.300 0.139 0.000 0.925 174 V CB 1.231 33.045 31.823 -0.015 0.000 0.985 174 V HN 0.752 nan 8.190 nan 0.000 0.466 175 H N 4.379 123.612 119.070 0.272 0.000 2.284 175 H HA 0.029 4.585 4.556 0.000 0.000 0.304 175 H C 1.664 177.106 175.328 0.190 0.000 1.069 175 H CA 2.058 58.282 56.048 0.294 0.000 1.327 175 H CB 0.135 30.025 29.762 0.214 0.000 1.387 175 H HN 0.660 nan 8.280 nan 0.000 0.498 176 R N -1.280 119.419 120.500 0.332 0.000 3.840 176 R HA -0.158 4.182 4.340 0.000 0.000 0.464 176 R C -0.643 175.784 176.300 0.212 0.000 0.986 176 R CA 1.054 57.267 56.100 0.188 0.000 1.305 176 R CB -1.344 29.007 30.300 0.085 0.000 1.950 176 R HN 0.459 nan 8.270 nan 0.000 0.526 177 D N 0.264 120.916 120.400 0.420 0.000 2.712 177 D HA 0.169 4.809 4.640 0.000 0.000 0.300 177 D C -0.474 175.955 176.300 0.214 0.000 1.521 177 D CA -0.091 54.089 54.000 0.300 0.000 0.790 177 D CB 0.404 41.322 40.800 0.197 0.000 1.155 177 D HN 0.102 nan 8.370 nan 0.000 0.456 178 L N 2.161 123.414 121.223 0.050 0.000 2.385 178 L HA 0.205 4.545 4.340 0.000 0.000 0.281 178 L C 0.729 177.475 176.870 -0.208 0.000 1.106 178 L CA 0.526 55.248 54.840 -0.196 0.000 0.856 178 L CB 0.113 42.056 42.059 -0.192 0.000 1.186 178 L HN -0.037 nan 8.230 nan 0.000 0.453 179 K N 2.787 122.961 120.400 -0.377 0.000 2.428 179 K HA 0.588 4.908 4.320 0.000 0.000 0.279 179 K C -2.702 173.350 176.600 -0.913 0.000 1.041 179 K CA -1.480 54.356 56.287 -0.753 0.000 0.887 179 K CB 1.024 33.253 32.500 -0.453 0.000 1.535 179 K HN -0.180 nan 8.250 nan 0.000 0.417 180 P HA -0.100 nan 4.420 nan 0.000 0.214 180 P C 0.392 177.413 177.300 -0.465 0.000 1.162 180 P CA 1.344 63.645 63.100 -1.330 0.000 0.879 180 P CB 0.068 31.132 31.700 -1.059 0.000 0.786 181 E N -0.492 119.515 120.200 -0.322 0.000 2.338 181 E HA -0.138 4.212 4.350 0.000 0.000 0.197 181 E C 1.422 177.944 176.600 -0.129 0.000 1.007 181 E CA 0.977 57.282 56.400 -0.159 0.000 0.849 181 E CB -0.793 28.837 29.700 -0.116 0.000 0.774 181 E HN 0.418 nan 8.360 nan 0.000 0.506 182 N N -0.036 118.562 118.700 -0.170 0.000 2.356 182 N HA -0.039 4.701 4.740 0.000 0.000 0.178 182 N C -0.007 175.425 175.510 -0.130 0.000 1.075 182 N CA 0.222 53.194 53.050 -0.130 0.000 0.889 182 N CB 0.143 38.556 38.487 -0.123 0.000 0.999 182 N HN 0.097 nan 8.380 nan 0.000 0.464 183 L N 1.977 123.130 121.223 -0.117 0.000 2.297 183 L HA 0.422 4.762 4.340 0.000 0.000 0.277 183 L C -0.195 176.642 176.870 -0.055 0.000 1.040 183 L CA -0.497 54.299 54.840 -0.074 0.000 0.867 183 L CB 0.863 42.912 42.059 -0.017 0.000 1.244 183 L HN -0.024 nan 8.230 nan 0.000 0.433 184 L N 3.463 124.644 121.223 -0.069 0.000 2.439 184 L HA 0.523 4.863 4.340 0.000 0.000 0.259 184 L C -0.220 176.596 176.870 -0.089 0.000 1.129 184 L CA -0.619 54.174 54.840 -0.077 0.000 0.803 184 L CB 1.413 43.421 42.059 -0.085 0.000 1.161 184 L HN 0.436 nan 8.230 nan 0.000 0.462 185 L N 1.222 122.382 121.223 -0.105 0.000 2.385 185 L HA 0.322 4.662 4.340 0.000 0.000 0.273 185 L C -0.717 176.100 176.870 -0.088 0.000 0.990 185 L CA -0.820 53.958 54.840 -0.104 0.000 0.821 185 L CB 2.090 44.047 42.059 -0.169 0.000 1.279 185 L HN 0.664 nan 8.230 nan 0.000 0.412 186 D N 1.311 121.684 120.400 -0.044 0.000 2.478 186 D HA 0.016 4.656 4.640 0.000 0.000 0.269 186 D C 0.843 177.105 176.300 -0.062 0.000 1.232 186 D CA -0.453 53.511 54.000 -0.060 0.000 1.059 186 D CB 0.552 41.345 40.800 -0.011 0.000 1.104 186 D HN 0.658 nan 8.370 nan 0.000 0.566 187 E N -1.314 118.813 120.200 -0.121 0.000 2.333 187 E HA -0.218 4.133 4.350 0.000 0.000 0.198 187 E C 0.579 177.021 176.600 -0.264 0.000 1.007 187 E CA 0.921 57.205 56.400 -0.194 0.000 0.845 187 E CB -0.432 29.118 29.700 -0.250 0.000 0.766 187 E HN 0.438 nan 8.360 nan 0.000 0.507 188 H N 0.479 119.567 119.070 0.030 0.000 2.505 188 H HA 0.274 4.830 4.556 0.000 0.000 0.289 188 H C 0.336 175.689 175.328 0.041 0.000 1.052 188 H CA -0.027 56.038 56.048 0.028 0.000 1.156 188 H CB 0.280 30.051 29.762 0.015 0.000 1.507 188 H HN 0.097 nan 8.280 nan 0.000 0.548 189 L N 0.787 122.074 121.223 0.107 0.000 3.717 189 L HA -0.262 4.078 4.340 0.000 0.000 0.414 189 L C -0.463 176.523 176.870 0.194 0.000 1.228 189 L CA 0.345 55.246 54.840 0.101 0.000 0.918 189 L CB -1.493 40.617 42.059 0.084 0.000 1.865 189 L HN 0.322 nan 8.230 nan 0.000 0.922 190 N N 0.032 118.844 118.700 0.187 0.000 2.426 190 N HA 0.421 5.161 4.740 0.000 0.000 0.275 190 N C 0.143 175.780 175.510 0.211 0.000 1.019 190 N CA -0.395 52.817 53.050 0.271 0.000 0.941 190 N CB 1.898 40.568 38.487 0.306 0.000 1.123 190 N HN -0.075 nan 8.380 nan 0.000 0.486 191 V N 2.991 123.023 119.914 0.195 0.000 2.740 191 V HA 0.032 4.152 4.120 0.000 0.000 0.303 191 V C 0.465 176.673 176.094 0.190 0.000 1.054 191 V CA 0.224 62.573 62.300 0.082 0.000 1.106 191 V CB 0.277 32.088 31.823 -0.021 0.000 0.957 191 V HN 0.443 nan 8.190 nan 0.000 0.486 192 K N 5.331 125.773 120.400 0.070 0.000 2.579 192 K HA 0.488 4.808 4.320 0.000 0.000 0.250 192 K C -0.794 175.799 176.600 -0.013 0.000 0.952 192 K CA -0.499 55.824 56.287 0.059 0.000 0.857 192 K CB 2.148 34.664 32.500 0.027 0.000 1.123 192 K HN 0.493 nan 8.250 nan 0.000 0.433 193 I N 2.244 122.796 120.570 -0.030 0.000 2.587 193 I HA -0.081 4.089 4.170 0.000 0.000 0.284 193 I C 1.200 177.245 176.117 -0.119 0.000 1.134 193 I CA 0.319 61.542 61.300 -0.128 0.000 1.410 193 I CB 0.862 38.744 38.000 -0.196 0.000 1.392 193 I HN 0.706 nan 8.210 nan 0.000 0.545 194 A N 4.452 127.199 122.820 -0.122 0.000 2.324 194 A HA 0.021 4.341 4.320 0.000 0.000 0.220 194 A C 1.302 178.856 177.584 -0.049 0.000 1.209 194 A CA 0.397 52.395 52.037 -0.064 0.000 0.918 194 A CB 0.002 18.976 19.000 -0.043 0.000 0.959 194 A HN 0.808 nan 8.150 nan 0.000 0.507 195 D N -2.659 117.672 120.400 -0.116 0.000 3.165 195 D HA 0.066 4.707 4.640 0.000 0.000 0.264 195 D C 0.567 176.885 176.300 0.030 0.000 1.363 195 D CA 0.940 54.924 54.000 -0.026 0.000 1.166 195 D CB -0.325 40.469 40.800 -0.009 0.000 1.291 195 D HN 0.257 nan 8.370 nan 0.000 0.390 196 F N -0.254 119.685 119.950 -0.018 0.000 2.699 196 F HA -0.074 4.453 4.527 0.000 0.000 0.343 196 F C 1.364 177.017 175.800 -0.246 0.000 0.633 196 F CA 0.801 58.625 58.000 -0.294 0.000 1.365 196 F CB -1.290 37.690 39.000 -0.034 0.000 1.795 196 F HN 0.559 nan 8.300 nan 0.000 0.304 197 G N -0.458 108.326 108.800 -0.027 0.000 3.345 197 G HA2 -0.075 3.885 3.960 0.000 0.000 0.199 197 G HA3 -0.075 3.885 3.960 0.000 0.000 0.199 197 G C -0.247 174.649 174.900 -0.006 0.000 1.057 197 G CA -0.206 44.883 45.100 -0.017 0.000 0.865 197 G HN 0.187 nan 8.290 nan 0.000 0.449 198 L N 3.411 124.635 121.223 0.000 0.000 2.272 198 L HA 0.567 4.907 4.340 0.000 0.000 0.284 198 L C 0.488 177.363 176.870 0.008 0.000 1.045 198 L CA -0.394 54.447 54.840 0.001 0.000 0.842 198 L CB 1.388 43.445 42.059 -0.004 0.000 1.224 198 L HN 0.219 nan 8.230 nan 0.000 0.430 216 N N -0.146 118.537 118.700 -0.029 0.000 2.430 216 N HA -0.065 4.675 4.740 0.000 0.000 0.186 216 N C 0.776 176.169 175.510 -0.194 0.000 1.032 216 N CA 1.124 54.073 53.050 -0.168 0.000 0.893 216 N CB -0.052 38.221 38.487 -0.357 0.000 0.957 216 N HN 0.476 nan 8.380 nan 0.000 0.442 217 Y N -0.250 120.140 120.300 0.150 0.000 2.444 217 Y HA 0.386 4.936 4.550 0.000 0.000 0.249 217 Y C 0.918 176.965 175.900 0.246 0.000 1.134 217 Y CA -0.486 57.736 58.100 0.203 0.000 1.261 217 Y CB 0.301 38.825 38.460 0.108 0.000 1.143 217 Y HN -0.122 nan 8.280 nan 0.000 0.523 218 A N 1.269 124.242 122.820 0.255 0.000 2.328 218 A HA 0.687 5.007 4.320 0.000 0.000 0.284 218 A C 0.498 177.958 177.584 -0.207 0.000 1.160 218 A CA -0.306 51.780 52.037 0.082 0.000 0.818 218 A CB -0.088 18.940 19.000 0.047 0.000 1.087 218 A HN 0.300 nan 8.150 nan 0.000 0.504 219 A N 4.129 126.689 122.820 -0.433 0.000 2.466 219 A HA 0.478 4.798 4.320 0.000 0.000 0.238 219 A C -1.267 175.822 177.584 -0.825 0.000 1.074 219 A CA -0.841 50.514 52.037 -1.136 0.000 0.774 219 A CB -0.342 18.280 19.000 -0.629 0.000 1.015 219 A HN 0.613 nan 8.150 nan 0.000 0.498 220 P HA -0.220 nan 4.420 nan 0.000 0.216 220 P C 1.252 178.344 177.300 -0.346 0.000 1.150 220 P CA 1.782 64.542 63.100 -0.566 0.000 0.843 220 P CB 0.095 31.468 31.700 -0.545 0.000 0.787 221 E N -0.472 119.532 120.200 -0.327 0.000 2.285 221 E HA -0.058 4.292 4.350 0.000 0.000 0.194 221 E C 1.787 178.277 176.600 -0.183 0.000 0.997 221 E CA 0.912 57.186 56.400 -0.211 0.000 0.845 221 E CB -1.209 28.385 29.700 -0.177 0.000 0.782 221 E HN 0.107 nan 8.360 nan 0.000 0.491 222 V N 1.480 121.272 119.914 -0.203 0.000 2.548 222 V HA -0.169 3.951 4.120 0.000 0.000 0.249 222 V C 2.422 178.451 176.094 -0.108 0.000 1.055 222 V CA 1.175 63.391 62.300 -0.139 0.000 1.065 222 V CB -0.394 31.360 31.823 -0.114 0.000 0.681 222 V HN 0.170 nan 8.190 nan 0.000 0.462 223 I N 0.298 120.792 120.570 -0.128 0.000 2.193 223 I HA -0.095 4.075 4.170 0.000 0.000 0.240 223 I C 1.647 177.680 176.117 -0.140 0.000 1.084 223 I CA 0.988 62.228 61.300 -0.099 0.000 1.365 223 I CB -0.223 37.744 38.000 -0.056 0.000 1.064 223 I HN 0.420 nan 8.210 nan 0.000 0.410 224 S N 0.509 116.121 115.700 -0.146 0.000 2.614 224 S HA 0.259 4.729 4.470 0.000 0.000 0.265 224 S C 1.160 175.699 174.600 -0.102 0.000 1.303 224 S CA -0.221 57.900 58.200 -0.133 0.000 1.000 224 S CB 1.342 64.468 63.200 -0.123 0.000 0.935 224 S HN 0.336 nan 8.310 nan 0.000 0.551 225 G N 1.155 109.904 108.800 -0.085 0.000 2.404 225 G HA2 -0.017 3.943 3.960 0.000 0.000 0.215 225 G HA3 -0.017 3.943 3.960 0.000 0.000 0.215 225 G C 0.411 175.283 174.900 -0.047 0.000 1.174 225 G CA 0.497 45.561 45.100 -0.060 0.000 0.780 225 G HN 0.630 nan 8.290 nan 0.000 0.537 226 K N -0.574 119.797 120.400 -0.048 0.000 2.132 226 K HA 0.538 4.858 4.320 0.000 0.000 0.240 226 K C 0.336 176.916 176.600 -0.032 0.000 1.036 226 K CA -0.320 55.948 56.287 -0.031 0.000 0.888 226 K CB 0.119 32.600 32.500 -0.032 0.000 1.071 226 K HN 0.246 nan 8.250 nan 0.000 0.502 227 L N 0.213 121.432 121.223 -0.007 0.000 2.728 227 L HA -0.228 4.112 4.340 0.000 0.000 0.527 227 L C -0.422 176.465 176.870 0.028 0.000 1.002 227 L CA -0.114 54.730 54.840 0.007 0.000 1.273 227 L CB -1.153 40.885 42.059 -0.035 0.000 1.435 227 L HN 0.676 nan 8.230 nan 0.000 0.711 228 Y N 3.746 124.021 120.300 -0.041 0.000 2.597 228 Y HA 0.314 4.864 4.550 0.000 0.000 0.336 228 Y C 0.789 176.665 175.900 -0.041 0.000 1.216 228 Y CA 0.384 58.462 58.100 -0.037 0.000 1.463 228 Y CB 0.978 39.419 38.460 -0.032 0.000 1.303 228 Y HN 0.644 nan 8.280 nan 0.000 0.576 229 A N 6.575 128.917 122.820 -0.797 0.000 2.798 229 A HA 0.498 4.818 4.320 0.000 0.000 0.316 229 A C 0.563 177.519 177.584 -1.047 0.000 1.506 229 A CA 0.129 51.755 52.037 -0.685 0.000 1.162 229 A CB -0.982 17.794 19.000 -0.373 0.000 1.138 229 A HN 1.059 nan 8.150 nan 0.000 0.532 230 G N 1.608 109.940 108.800 -0.780 0.000 2.508 230 G HA2 0.445 4.405 3.960 0.000 0.000 0.278 230 G HA3 0.445 4.405 3.960 0.000 0.000 0.278 230 G C -1.364 173.394 174.900 -0.235 0.000 1.389 230 G CA -1.054 43.804 45.100 -0.403 0.000 1.050 230 G HN 0.330 nan 8.290 nan 0.000 0.522 231 P HA -0.075 nan 4.420 nan 0.000 0.218 231 P C 1.223 178.477 177.300 -0.076 0.000 1.146 231 P CA 1.241 64.099 63.100 -0.403 0.000 0.813 231 P CB 0.113 31.505 31.700 -0.514 0.000 0.778 232 E N -0.526 119.658 120.200 -0.027 0.000 2.265 232 E HA -0.126 4.224 4.350 0.000 0.000 0.196 232 E C 1.898 178.559 176.600 0.102 0.000 0.996 232 E CA 1.064 57.501 56.400 0.060 0.000 0.832 232 E CB -1.090 28.639 29.700 0.049 0.000 0.756 232 E HN 0.264 nan 8.360 nan 0.000 0.491 233 V N -0.722 119.215 119.914 0.039 0.000 2.515 233 V HA -0.192 3.928 4.120 0.000 0.000 0.250 233 V C 1.367 177.567 176.094 0.177 0.000 1.058 233 V CA 1.818 64.155 62.300 0.061 0.000 1.064 233 V CB -0.253 31.545 31.823 -0.041 0.000 0.675 233 V HN -0.017 nan 8.190 nan 0.000 0.461 234 D N 0.712 121.229 120.400 0.194 0.000 2.183 234 D HA -0.056 4.584 4.640 0.000 0.000 0.203 234 D C 2.289 178.723 176.300 0.223 0.000 0.969 234 D CA 1.485 55.623 54.000 0.230 0.000 0.842 234 D CB -0.128 40.859 40.800 0.312 0.000 0.957 234 D HN 0.457 nan 8.370 nan 0.000 0.484 235 V N 0.968 121.021 119.914 0.231 0.000 2.295 235 V HA -0.207 3.913 4.120 0.000 0.000 0.246 235 V C 2.206 178.451 176.094 0.251 0.000 1.049 235 V CA 1.369 63.794 62.300 0.208 0.000 1.024 235 V CB -0.489 31.439 31.823 0.176 0.000 0.648 235 V HN 0.392 nan 8.190 nan 0.000 0.447 236 W N 1.152 122.506 121.300 0.090 0.000 2.335 236 W HA -0.215 4.445 4.660 0.000 0.000 0.311 236 W C 2.533 179.123 176.519 0.118 0.000 1.213 236 W CA 2.230 59.624 57.345 0.082 0.000 1.274 236 W CB -0.636 28.849 29.460 0.041 0.000 1.148 236 W HN 0.328 nan 8.180 nan 0.000 0.498 237 S N 0.403 116.386 115.700 0.471 0.000 2.370 237 S HA -0.220 4.250 4.470 0.000 0.000 0.226 237 S C 1.904 176.678 174.600 0.290 0.000 1.033 237 S CA 1.753 60.188 58.200 0.393 0.000 1.011 237 S CB -0.975 62.406 63.200 0.303 0.000 0.852 237 S HN 0.333 nan 8.310 nan 0.000 0.457 238 C N 1.445 120.894 119.300 0.248 0.000 2.422 238 C HA -0.004 4.456 4.460 0.000 0.000 0.279 238 C C 2.883 178.068 174.990 0.324 0.000 1.305 238 C CA 0.464 59.663 59.018 0.301 0.000 1.757 238 C CB -1.777 26.125 27.740 0.270 0.000 1.962 238 C HN 0.741 nan 8.230 nan 0.000 0.499 239 G N 0.277 109.170 108.800 0.155 0.000 2.402 239 G HA2 -0.129 3.831 3.960 0.000 0.000 0.216 239 G HA3 -0.129 3.831 3.960 0.000 0.000 0.216 239 G C 1.656 176.510 174.900 -0.077 0.000 1.162 239 G CA 1.237 46.323 45.100 -0.022 0.000 0.777 239 G HN 0.400 nan 8.290 nan 0.000 0.539 240 V N 1.156 121.030 119.914 -0.067 0.000 2.295 240 V HA -0.149 3.971 4.120 0.000 0.000 0.246 240 V C 2.783 179.005 176.094 0.213 0.000 1.049 240 V CA 1.535 63.826 62.300 -0.015 0.000 1.024 240 V CB -0.412 31.437 31.823 0.043 0.000 0.648 240 V HN 0.382 nan 8.190 nan 0.000 0.447 241 I N -0.452 120.326 120.570 0.345 0.000 2.163 241 I HA -0.265 3.905 4.170 0.000 0.000 0.243 241 I C 2.405 178.660 176.117 0.229 0.000 1.085 241 I CA 1.499 63.039 61.300 0.400 0.000 1.347 241 I CB -0.442 37.794 38.000 0.394 0.000 1.044 241 I HN 0.302 nan 8.210 nan 0.000 0.408 242 L N 0.084 121.399 121.223 0.154 0.000 2.046 242 L HA -0.278 4.062 4.340 0.000 0.000 0.208 242 L C 2.467 179.318 176.870 -0.032 0.000 1.077 242 L CA 1.882 56.698 54.840 -0.040 0.000 0.747 242 L CB -0.959 40.837 42.059 -0.439 0.000 0.896 242 L HN 0.250 nan 8.230 nan 0.000 0.432 243 Y N -0.802 119.417 120.300 -0.135 0.000 2.128 243 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 243 Y C 2.308 178.170 175.900 -0.064 0.000 1.154 243 Y CA 2.423 60.437 58.100 -0.143 0.000 1.149 243 Y CB -0.236 38.090 38.460 -0.224 0.000 0.976 243 Y HN 0.062 nan 8.280 nan 0.000 0.505 244 V N 0.545 120.603 119.914 0.240 0.000 2.295 244 V HA -0.392 3.728 4.120 0.000 0.000 0.246 244 V C 2.337 178.452 176.094 0.036 0.000 1.049 244 V CA 2.339 64.743 62.300 0.173 0.000 1.024 244 V CB -0.738 31.211 31.823 0.210 0.000 0.648 244 V HN 0.486 nan 8.190 nan 0.000 0.447 245 M N -0.913 118.691 119.600 0.007 0.000 2.108 245 M HA -0.167 4.313 4.480 0.000 0.000 0.261 245 M C 2.156 178.471 176.300 0.026 0.000 1.066 245 M CA 1.693 56.999 55.300 0.010 0.000 1.107 245 M CB -0.410 32.234 32.600 0.074 0.000 1.356 245 M HN 0.278 nan 8.290 nan 0.000 0.406 246 L N -0.818 120.398 121.223 -0.012 0.000 2.162 246 L HA -0.078 4.263 4.340 0.000 0.000 0.205 246 L C 2.112 179.000 176.870 0.030 0.000 1.086 246 L CA 1.504 56.339 54.840 -0.009 0.000 0.778 246 L CB -0.619 41.384 42.059 -0.094 0.000 0.928 246 L HN 0.381 nan 8.230 nan 0.000 0.446 247 C N -1.978 117.284 119.300 -0.064 0.000 3.070 247 C HA 0.268 4.728 4.460 0.000 0.000 0.280 247 C C 1.344 176.372 174.990 0.062 0.000 1.264 247 C CA -0.645 58.391 59.018 0.029 0.000 1.690 247 C CB -0.311 27.214 27.740 -0.358 0.000 2.049 247 C HN 0.484 nan 8.230 nan 0.000 0.636 248 R N 0.992 121.512 120.500 0.034 0.000 3.516 248 R HA -0.200 4.141 4.340 0.000 0.000 0.271 248 R C -0.279 176.071 176.300 0.083 0.000 1.098 248 R CA 0.911 57.037 56.100 0.042 0.000 0.732 248 R CB -1.480 28.824 30.300 0.006 0.000 1.152 248 R HN 0.816 nan 8.270 nan 0.000 0.455 249 R N -1.482 119.101 120.500 0.138 0.000 2.690 249 R HA 0.444 4.784 4.340 0.000 0.000 0.269 249 R C -0.960 175.483 176.300 0.238 0.000 1.037 249 R CA -1.191 55.010 56.100 0.168 0.000 0.877 249 R CB 0.930 31.327 30.300 0.162 0.000 1.255 249 R HN -0.041 nan 8.270 nan 0.000 0.467 250 L N 2.273 123.554 121.223 0.097 0.000 2.349 250 L HA 0.317 4.657 4.340 0.000 0.000 0.275 250 L C -1.302 175.390 176.870 -0.297 0.000 1.115 250 L CA -1.846 52.950 54.840 -0.074 0.000 0.820 250 L CB 1.073 43.064 42.059 -0.114 0.000 1.135 250 L HN 0.582 nan 8.230 nan 0.000 0.445 251 P HA -0.118 nan 4.420 nan 0.000 0.219 251 P C 0.943 177.734 177.300 -0.847 0.000 1.150 251 P CA 1.473 63.782 63.100 -1.319 0.000 0.814 251 P CB 0.156 30.501 31.700 -2.258 0.000 0.787 252 F N -1.057 118.729 119.950 -0.273 0.000 2.678 252 F HA 0.233 4.760 4.527 0.000 0.000 0.305 252 F C 0.916 176.648 175.800 -0.113 0.000 1.090 252 F CA -0.751 57.168 58.000 -0.135 0.000 1.272 252 F CB -0.241 38.705 39.000 -0.090 0.000 1.060 252 F HN -0.182 nan 8.300 nan 0.000 0.576 253 D N 1.534 121.927 120.400 -0.012 0.000 2.443 253 D HA 0.028 4.668 4.640 0.000 0.000 0.239 253 D C -0.553 175.740 176.300 -0.011 0.000 1.136 253 D CA 0.845 54.829 54.000 -0.026 0.000 0.879 253 D CB 0.517 41.294 40.800 -0.039 0.000 1.195 253 D HN 0.146 nan 8.370 nan 0.000 0.443 254 D N 2.127 122.511 120.400 -0.027 0.000 2.736 254 D HA 0.059 4.699 4.640 0.000 0.000 0.223 254 D C 0.111 176.395 176.300 -0.027 0.000 1.231 254 D CA -0.350 53.641 54.000 -0.016 0.000 0.818 254 D CB 1.305 42.102 40.800 -0.006 0.000 1.587 254 D HN 0.402 nan 8.370 nan 0.000 0.463 255 E N 0.178 120.371 120.200 -0.012 0.000 2.268 255 E HA -0.068 4.283 4.350 0.000 0.000 0.195 255 E C 0.455 177.048 176.600 -0.012 0.000 0.995 255 E CA 0.533 56.927 56.400 -0.010 0.000 0.836 255 E CB 0.259 29.959 29.700 0.001 0.000 0.763 255 E HN 0.143 nan 8.360 nan 0.000 0.491 256 S N 0.470 116.164 115.700 -0.010 0.000 2.438 256 S HA 0.127 4.597 4.470 0.000 0.000 0.293 256 S C 1.306 175.897 174.600 -0.014 0.000 1.141 256 S CA -0.747 57.452 58.200 -0.001 0.000 1.080 256 S CB 0.394 63.601 63.200 0.013 0.000 0.978 256 S HN 0.021 nan 8.310 nan 0.000 0.479 257 I N 6.698 127.269 120.570 0.000 0.000 2.118 257 I HA -0.077 4.093 4.170 0.000 0.000 0.241 257 I C -0.700 175.467 176.117 0.085 0.000 1.070 257 I CA 1.369 62.672 61.300 0.005 0.000 1.327 257 I CB -2.709 35.350 38.000 0.099 0.000 1.034 257 I HN 0.527 nan 8.210 nan 0.000 0.405 258 P HA -0.067 nan 4.420 nan 0.000 0.217 258 P C 2.216 179.584 177.300 0.114 0.000 1.150 258 P CA 0.973 64.168 63.100 0.158 0.000 0.832 258 P CB 0.010 31.768 31.700 0.096 0.000 0.787 259 V N -0.244 119.705 119.914 0.057 0.000 2.307 259 V HA -0.207 3.913 4.120 0.000 0.000 0.245 259 V C 2.413 178.525 176.094 0.029 0.000 1.045 259 V CA 1.506 63.833 62.300 0.044 0.000 1.024 259 V CB -1.319 30.522 31.823 0.030 0.000 0.651 259 V HN 0.048 nan 8.190 nan 0.000 0.449 260 L N -0.194 121.006 121.223 -0.039 0.000 1.990 260 L HA -0.181 4.159 4.340 0.000 0.000 0.213 260 L C 2.218 179.018 176.870 -0.117 0.000 1.072 260 L CA 2.260 57.029 54.840 -0.119 0.000 0.755 260 L CB -0.793 41.097 42.059 -0.281 0.000 0.889 260 L HN 0.228 nan 8.230 nan 0.000 0.432 261 F N 0.285 120.232 119.950 -0.005 0.000 2.171 261 F HA -0.162 4.365 4.527 0.000 0.000 0.300 261 F C 2.596 178.368 175.800 -0.046 0.000 1.090 261 F CA 1.813 59.790 58.000 -0.038 0.000 1.293 261 F CB -0.763 38.215 39.000 -0.036 0.000 1.013 261 F HN 0.167 nan 8.300 nan 0.000 0.486 262 K N 0.225 120.720 120.400 0.157 0.000 2.057 262 K HA -0.187 4.133 4.320 0.000 0.000 0.207 262 K C 1.948 178.592 176.600 0.073 0.000 1.049 262 K CA 1.552 57.893 56.287 0.090 0.000 0.931 262 K CB -0.122 32.425 32.500 0.078 0.000 0.714 262 K HN 0.090 nan 8.250 nan 0.000 0.440 263 N N 1.013 119.765 118.700 0.088 0.000 2.104 263 N HA -0.156 4.584 4.740 0.000 0.000 0.190 263 N C 1.830 177.370 175.510 0.051 0.000 1.024 263 N CA 1.405 54.547 53.050 0.152 0.000 0.853 263 N CB -0.210 38.419 38.487 0.236 0.000 1.008 263 N HN 0.247 nan 8.380 nan 0.000 0.424 264 I N 0.604 121.095 120.570 -0.131 0.000 2.202 264 I HA -0.240 3.931 4.170 0.000 0.000 0.242 264 I C 2.363 178.315 176.117 -0.275 0.000 1.091 264 I CA 1.170 62.197 61.300 -0.455 0.000 1.368 264 I CB -0.366 37.437 38.000 -0.329 0.000 1.058 264 I HN 0.165 nan 8.210 nan 0.000 0.410 265 S N 0.429 116.052 115.700 -0.127 0.000 2.399 265 S HA -0.167 4.303 4.470 0.000 0.000 0.231 265 S C 1.508 176.084 174.600 -0.040 0.000 1.022 265 S CA 1.560 59.697 58.200 -0.106 0.000 0.983 265 S CB -0.835 62.333 63.200 -0.054 0.000 0.803 265 S HN 0.518 nan 8.310 nan 0.000 0.480 266 N N 0.819 119.531 118.700 0.020 0.000 2.336 266 N HA 0.310 5.051 4.740 0.000 0.000 0.189 266 N C 0.796 176.402 175.510 0.159 0.000 1.113 266 N CA 0.213 53.308 53.050 0.075 0.000 0.858 266 N CB 0.134 38.668 38.487 0.079 0.000 0.970 266 N HN 0.594 nan 8.380 nan 0.000 0.471 267 G N 1.133 110.054 108.800 0.201 0.000 2.323 267 G HA2 -0.252 3.708 3.960 0.000 0.000 0.292 267 G HA3 -0.252 3.708 3.960 0.000 0.000 0.292 267 G C -0.203 175.063 174.900 0.611 0.000 1.040 267 G CA -0.082 45.285 45.100 0.446 0.000 0.942 267 G HN 0.151 nan 8.290 nan 0.000 0.506 268 V N 1.164 121.394 119.914 0.527 0.000 2.408 268 V HA 0.664 4.784 4.120 0.000 0.000 0.267 268 V C 0.236 176.605 176.094 0.459 0.000 1.047 268 V CA 0.352 62.881 62.300 0.382 0.000 0.937 268 V CB -0.077 31.876 31.823 0.218 0.000 0.999 268 V HN 0.768 nan 8.190 nan 0.000 0.472 269 Y N 1.910 122.222 120.300 0.019 0.000 2.713 269 Y HA 0.709 5.259 4.550 0.000 0.000 0.335 269 Y C -0.639 175.178 175.900 -0.139 0.000 1.222 269 Y CA -1.135 56.840 58.100 -0.208 0.000 1.061 269 Y CB 1.538 39.578 38.460 -0.700 0.000 1.314 269 Y HN 0.241 nan 8.280 nan 0.000 0.453 270 T N 3.248 117.692 114.554 -0.183 0.000 2.794 270 T HA 0.436 4.786 4.350 0.000 0.000 0.280 270 T C -1.317 173.345 174.700 -0.063 0.000 0.987 270 T CA -0.470 61.511 62.100 -0.198 0.000 0.993 270 T CB 1.242 70.063 68.868 -0.078 0.000 0.939 270 T HN 0.559 nan 8.240 nan 0.000 0.449 271 L N 6.155 127.258 121.223 -0.200 0.000 2.259 271 L HA 0.419 4.759 4.340 0.000 0.000 0.288 271 L C -2.122 174.597 176.870 -0.252 0.000 1.051 271 L CA -2.375 52.388 54.840 -0.129 0.000 0.824 271 L CB 0.222 42.180 42.059 -0.169 0.000 1.206 271 L HN 0.414 nan 8.230 nan 0.000 0.429 272 P HA 0.104 nan 4.420 nan 0.000 0.267 272 P C 0.260 177.216 177.300 -0.573 0.000 1.200 272 P CA -0.079 62.679 63.100 -0.570 0.000 0.772 272 P CB 0.605 31.627 31.700 -1.131 0.000 0.855 273 K N 1.278 121.461 120.400 -0.361 0.000 2.283 273 K HA -0.079 4.241 4.320 0.000 0.000 0.202 273 K C 1.514 178.017 176.600 -0.161 0.000 1.048 273 K CA 1.216 57.378 56.287 -0.207 0.000 0.948 273 K CB -0.465 31.982 32.500 -0.087 0.000 0.742 273 K HN 0.559 nan 8.250 nan 0.000 0.458 274 F N 0.238 120.144 119.950 -0.073 0.000 2.699 274 F HA 0.092 4.619 4.527 0.000 0.000 0.298 274 F C 0.361 176.113 175.800 -0.081 0.000 1.154 274 F CA -0.384 57.575 58.000 -0.068 0.000 1.457 274 F CB -0.468 38.493 39.000 -0.065 0.000 1.106 274 F HN -0.233 nan 8.300 nan 0.000 0.585 275 L N 2.105 123.153 121.223 -0.292 0.000 2.416 275 L HA 0.175 4.516 4.340 0.000 0.000 0.272 275 L C 0.916 177.721 176.870 -0.109 0.000 1.161 275 L CA -0.602 54.115 54.840 -0.205 0.000 0.845 275 L CB 0.543 42.379 42.059 -0.373 0.000 1.119 275 L HN 0.403 nan 8.230 nan 0.000 0.464 276 S N 4.570 120.237 115.700 -0.056 0.000 2.566 276 S HA 0.133 4.603 4.470 0.000 0.000 0.280 276 S C -1.667 172.868 174.600 -0.108 0.000 1.343 276 S CA -0.728 57.454 58.200 -0.030 0.000 1.036 276 S CB 0.282 63.522 63.200 0.065 0.000 0.866 276 S HN 0.565 nan 8.310 nan 0.000 0.526 277 P HA -0.007 nan 4.420 nan 0.000 0.216 277 P C 1.713 178.942 177.300 -0.118 0.000 1.153 277 P CA 1.702 64.757 63.100 -0.075 0.000 0.858 277 P CB -0.468 31.219 31.700 -0.022 0.000 0.789 278 G N -0.118 108.623 108.800 -0.098 0.000 2.402 278 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 278 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 278 G C 1.657 176.154 174.900 -0.672 0.000 1.162 278 G CA 0.930 45.932 45.100 -0.163 0.000 0.777 278 G HN 0.327 nan 8.290 nan 0.000 0.539 279 A N 1.212 123.412 122.820 -1.032 0.000 1.873 279 A HA 0.294 4.615 4.320 0.000 0.000 0.215 279 A C 2.824 180.021 177.584 -0.644 0.000 1.186 279 A CA 2.272 53.569 52.037 -1.235 0.000 0.616 279 A CB -0.853 17.601 19.000 -0.909 0.000 0.823 279 A HN 0.774 nan 8.150 nan 0.000 0.442 280 A N -0.493 122.080 122.820 -0.411 0.000 1.902 280 A HA 0.121 4.442 4.320 0.000 0.000 0.217 280 A C 2.405 179.870 177.584 -0.198 0.000 1.181 280 A CA 1.950 53.827 52.037 -0.268 0.000 0.623 280 A CB -1.376 17.494 19.000 -0.217 0.000 0.818 280 A HN 0.726 nan 8.150 nan 0.000 0.443 281 G N -0.328 108.359 108.800 -0.189 0.000 2.418 281 G HA2 -0.127 3.834 3.960 0.000 0.000 0.217 281 G HA3 -0.127 3.834 3.960 0.000 0.000 0.217 281 G C 1.481 176.323 174.900 -0.097 0.000 1.158 281 G CA 1.193 46.227 45.100 -0.110 0.000 0.771 281 G HN 0.431 nan 8.290 nan 0.000 0.545 282 L N 0.837 121.963 121.223 -0.162 0.000 1.994 282 L HA 0.085 4.425 4.340 0.000 0.000 0.208 282 L C 2.749 179.548 176.870 -0.118 0.000 1.071 282 L CA 1.340 56.109 54.840 -0.118 0.000 0.745 282 L CB -0.511 41.451 42.059 -0.162 0.000 0.892 282 L HN 0.265 nan 8.230 nan 0.000 0.431 283 I N -0.579 119.874 120.570 -0.195 0.000 2.208 283 I HA -0.353 3.818 4.170 0.000 0.000 0.245 283 I C 2.564 178.651 176.117 -0.050 0.000 1.097 283 I CA 1.536 62.752 61.300 -0.140 0.000 1.363 283 I CB -0.446 37.479 38.000 -0.125 0.000 1.051 283 I HN 0.308 nan 8.210 nan 0.000 0.413 284 K N 0.971 121.370 120.400 -0.002 0.000 2.103 284 K HA -0.178 4.142 4.320 0.000 0.000 0.207 284 K C 2.224 178.854 176.600 0.050 0.000 1.048 284 K CA 1.439 57.767 56.287 0.069 0.000 0.930 284 K CB 0.001 32.513 32.500 0.021 0.000 0.716 284 K HN 0.255 nan 8.250 nan 0.000 0.444 285 R N -0.482 120.029 120.500 0.020 0.000 2.236 285 R HA 0.049 4.389 4.340 0.000 0.000 0.208 285 R C 2.114 178.440 176.300 0.044 0.000 1.036 285 R CA 0.742 56.865 56.100 0.038 0.000 1.001 285 R CB 0.042 30.363 30.300 0.036 0.000 0.896 285 R HN 0.278 nan 8.270 nan 0.000 0.464 286 M N 0.073 119.679 119.600 0.009 0.000 2.357 286 M HA 0.018 4.498 4.480 0.000 0.000 0.266 286 M C 0.744 177.002 176.300 -0.069 0.000 1.095 286 M CA 1.003 56.307 55.300 0.005 0.000 1.156 286 M CB 0.311 32.906 32.600 -0.007 0.000 1.365 286 M HN -0.024 nan 8.290 nan 0.000 0.447 287 L N 1.935 123.030 121.223 -0.213 0.000 2.536 287 L HA 0.366 4.707 4.340 0.000 0.000 0.242 287 L C -0.708 176.127 176.870 -0.058 0.000 1.280 287 L CA -0.191 54.328 54.840 -0.535 0.000 1.221 287 L CB -0.630 40.919 42.059 -0.849 0.000 1.449 287 L HN 0.212 nan 8.230 nan 0.000 0.405 288 I N -0.276 120.437 120.570 0.238 0.000 2.436 288 I HA 0.173 4.343 4.170 0.000 0.000 0.289 288 I C 1.176 177.553 176.117 0.433 0.000 1.010 288 I CA -0.502 60.985 61.300 0.311 0.000 1.098 288 I CB 2.468 40.579 38.000 0.186 0.000 1.266 288 I HN -0.001 nan 8.210 nan 0.000 0.434 289 V N 4.270 124.388 119.914 0.340 0.000 2.237 289 V HA -0.238 3.882 4.120 0.000 0.000 0.245 289 V C 1.157 177.298 176.094 0.078 0.000 1.046 289 V CA 1.450 63.854 62.300 0.174 0.000 1.007 289 V CB -0.567 31.315 31.823 0.098 0.000 0.638 289 V HN 0.832 nan 8.190 nan 0.000 0.445 290 N N 2.177 120.927 118.700 0.084 0.000 2.423 290 N HA 0.001 4.741 4.740 0.000 0.000 0.275 290 N C -1.480 174.073 175.510 0.072 0.000 1.283 290 N CA -0.866 52.218 53.050 0.057 0.000 0.932 290 N CB 1.018 39.538 38.487 0.055 0.000 1.185 290 N HN 0.191 nan 8.380 nan 0.000 0.483 291 P HA -0.165 nan 4.420 nan 0.000 0.222 291 P C 1.284 178.623 177.300 0.065 0.000 1.147 291 P CA 0.500 63.638 63.100 0.064 0.000 0.790 291 P CB 0.251 31.968 31.700 0.028 0.000 0.780 292 L N 0.353 121.609 121.223 0.054 0.000 2.131 292 L HA -0.050 4.290 4.340 0.000 0.000 0.210 292 L C 1.563 178.466 176.870 0.055 0.000 1.092 292 L CA 1.817 56.686 54.840 0.049 0.000 0.759 292 L CB -0.975 41.108 42.059 0.040 0.000 0.903 292 L HN -0.097 nan 8.230 nan 0.000 0.435 293 N N -0.767 117.971 118.700 0.064 0.000 2.280 293 N HA 0.038 4.779 4.740 0.000 0.000 0.192 293 N C 0.312 175.869 175.510 0.079 0.000 1.109 293 N CA 0.104 53.194 53.050 0.066 0.000 0.855 293 N CB 0.022 38.548 38.487 0.065 0.000 0.974 293 N HN 0.272 nan 8.380 nan 0.000 0.482 294 R N 1.173 121.729 120.500 0.093 0.000 2.491 294 R HA 0.198 4.538 4.340 0.000 0.000 0.283 294 R C 0.308 176.660 176.300 0.087 0.000 1.072 294 R CA -0.345 55.821 56.100 0.109 0.000 1.048 294 R CB 0.699 31.085 30.300 0.144 0.000 0.983 294 R HN 0.090 nan 8.270 nan 0.000 0.450 295 I N 2.980 123.599 120.570 0.082 0.000 2.872 295 I HA -0.088 4.082 4.170 0.000 0.000 0.291 295 I C 0.280 176.437 176.117 0.067 0.000 1.216 295 I CA 0.581 61.922 61.300 0.069 0.000 1.424 295 I CB 0.740 38.779 38.000 0.066 0.000 1.351 295 I HN 0.783 nan 8.210 nan 0.000 0.592 296 S N 6.953 122.684 115.700 0.051 0.000 2.672 296 S HA 0.299 4.769 4.470 0.000 0.000 0.276 296 S C 1.290 175.893 174.600 0.006 0.000 1.207 296 S CA -0.893 57.327 58.200 0.034 0.000 1.002 296 S CB 1.495 64.710 63.200 0.026 0.000 0.998 296 S HN 0.579 nan 8.310 nan 0.000 0.542 297 I N 1.200 121.749 120.570 -0.034 0.000 2.194 297 I HA -0.214 3.957 4.170 0.000 0.000 0.246 297 I C 2.357 178.433 176.117 -0.068 0.000 1.093 297 I CA 2.000 63.242 61.300 -0.095 0.000 1.355 297 I CB -1.845 36.070 38.000 -0.143 0.000 1.046 297 I HN 0.830 nan 8.210 nan 0.000 0.413 298 H N 0.169 119.221 119.070 -0.030 0.000 2.389 298 H HA -0.109 4.447 4.556 0.000 0.000 0.299 298 H C 2.153 177.452 175.328 -0.047 0.000 1.081 298 H CA 0.935 56.960 56.048 -0.038 0.000 1.345 298 H CB 0.190 29.951 29.762 -0.002 0.000 1.393 298 H HN 0.402 nan 8.280 nan 0.000 0.520 299 E N 0.733 120.990 120.200 0.094 0.000 2.077 299 E HA -0.164 4.187 4.350 0.000 0.000 0.193 299 E C 2.097 178.699 176.600 0.004 0.000 0.989 299 E CA 1.007 57.437 56.400 0.050 0.000 0.800 299 E CB 0.007 29.739 29.700 0.054 0.000 0.746 299 E HN 0.467 nan 8.360 nan 0.000 0.452 300 I N 0.845 121.384 120.570 -0.051 0.000 2.163 300 I HA -0.320 3.850 4.170 0.000 0.000 0.243 300 I C 2.435 178.310 176.117 -0.404 0.000 1.085 300 I CA 1.263 62.475 61.300 -0.146 0.000 1.347 300 I CB -0.220 37.673 38.000 -0.179 0.000 1.044 300 I HN 0.162 nan 8.210 nan 0.000 0.408 301 M N -0.451 118.864 119.600 -0.475 0.000 2.539 301 M HA -0.171 4.309 4.480 0.000 0.000 0.261 301 M C 1.551 177.828 176.300 -0.038 0.000 1.069 301 M CA 1.146 56.159 55.300 -0.477 0.000 1.081 301 M CB -0.187 32.292 32.600 -0.202 0.000 1.412 301 M HN 0.270 nan 8.290 nan 0.000 0.482 302 Q N -0.170 119.631 119.800 0.001 0.000 2.319 302 Q HA 0.118 4.458 4.340 0.000 0.000 0.209 302 Q C -0.240 175.831 176.000 0.118 0.000 0.884 302 Q CA 0.292 56.139 55.803 0.073 0.000 0.938 302 Q CB -0.232 28.536 28.738 0.051 0.000 1.098 302 Q HN 0.472 nan 8.270 nan 0.000 0.517 303 D N 1.104 121.592 120.400 0.146 0.000 2.455 303 D HA -0.064 4.577 4.640 0.000 0.000 0.241 303 D C 0.702 177.165 176.300 0.272 0.000 1.138 303 D CA 0.146 54.276 54.000 0.215 0.000 0.877 303 D CB 0.838 41.801 40.800 0.272 0.000 1.187 303 D HN -0.141 nan 8.370 nan 0.000 0.451 304 D N 2.732 123.264 120.400 0.220 0.000 2.104 304 D HA -0.174 4.467 4.640 0.000 0.000 0.194 304 D C 1.488 177.928 176.300 0.233 0.000 0.994 304 D CA 0.897 55.012 54.000 0.190 0.000 0.830 304 D CB -0.300 40.589 40.800 0.149 0.000 0.959 304 D HN 0.667 nan 8.370 nan 0.000 0.452 305 W N 0.708 122.073 121.300 0.108 0.000 2.358 305 W HA -0.203 4.457 4.660 0.000 0.000 0.303 305 W C 2.193 178.789 176.519 0.130 0.000 1.208 305 W CA 1.012 58.411 57.345 0.091 0.000 1.274 305 W CB -0.640 28.863 29.460 0.072 0.000 1.138 305 W HN -0.088 nan 8.180 nan 0.000 0.515 306 F N 1.751 121.908 119.950 0.345 0.000 2.126 306 F HA -0.208 4.319 4.527 0.000 0.000 0.299 306 F C 2.167 177.954 175.800 -0.021 0.000 1.096 306 F CA 2.404 60.524 58.000 0.199 0.000 1.255 306 F CB -0.429 38.768 39.000 0.329 0.000 0.997 306 F HN -0.239 nan 8.300 nan 0.000 0.479 307 K N -0.009 120.482 120.400 0.151 0.000 2.283 307 K HA -0.009 4.311 4.320 0.000 0.000 0.202 307 K C 0.333 176.856 176.600 -0.130 0.000 1.048 307 K CA 0.395 56.705 56.287 0.039 0.000 0.948 307 K CB -0.206 32.365 32.500 0.118 0.000 0.742 307 K HN 0.006 nan 8.250 nan 0.000 0.458 308 V N 3.618 123.411 119.914 -0.201 0.000 2.506 308 V HA -0.128 3.992 4.120 0.000 0.000 0.296 308 V C -0.001 175.935 176.094 -0.263 0.000 1.004 308 V CA 0.764 62.925 62.300 -0.231 0.000 1.150 308 V CB -0.126 31.518 31.823 -0.300 0.000 0.911 308 V HN 0.541 nan 8.190 nan 0.000 0.476 309 D N 1.328 121.620 120.400 -0.180 0.000 2.837 309 D HA -0.188 4.452 4.640 0.000 0.000 0.230 309 D C -0.137 176.052 176.300 -0.185 0.000 1.152 309 D CA 0.645 54.547 54.000 -0.163 0.000 0.736 309 D CB -0.672 40.025 40.800 -0.173 0.000 1.084 309 D HN 0.460 nan 8.370 nan 0.000 0.429 310 L N 1.097 122.205 121.223 -0.192 0.000 2.418 310 L HA 0.298 4.638 4.340 0.000 0.000 0.274 310 L C -1.927 174.861 176.870 -0.137 0.000 1.135 310 L CA -0.849 53.864 54.840 -0.211 0.000 0.870 310 L CB 0.327 42.277 42.059 -0.182 0.000 1.154 310 L HN -0.239 nan 8.230 nan 0.000 0.462 311 P HA 0.139 nan 4.420 nan 0.000 0.271 311 P C 0.149 177.391 177.300 -0.096 0.000 1.220 311 P CA -0.195 62.866 63.100 -0.065 0.000 0.768 311 P CB 0.607 32.312 31.700 0.008 0.000 0.848 312 E N 1.830 122.034 120.200 0.006 0.000 2.130 312 E HA -0.271 4.079 4.350 0.000 0.000 0.196 312 E C 1.481 178.093 176.600 0.021 0.000 0.998 312 E CA 1.441 57.850 56.400 0.015 0.000 0.806 312 E CB -0.645 29.081 29.700 0.043 0.000 0.738 312 E HN 0.696 nan 8.360 nan 0.000 0.459 313 Y N 0.110 120.406 120.300 -0.008 0.000 2.483 313 Y HA -0.079 4.471 4.550 0.000 0.000 0.291 313 Y C 1.690 177.591 175.900 0.003 0.000 1.143 313 Y CA 0.700 58.789 58.100 -0.018 0.000 1.289 313 Y CB -0.279 38.153 38.460 -0.046 0.000 0.983 313 Y HN -0.046 nan 8.280 nan 0.000 0.556 314 L N 0.219 121.113 121.223 -0.548 0.000 2.418 314 L HA 0.081 4.421 4.340 0.000 0.000 0.218 314 L C 1.174 178.005 176.870 -0.065 0.000 1.125 314 L CA -0.044 54.555 54.840 -0.402 0.000 0.835 314 L CB -0.128 41.661 42.059 -0.450 0.000 0.953 314 L HN 0.228 nan 8.230 nan 0.000 0.454 315 L N 0.000 121.206 121.223 -0.028 0.000 2.949 315 L HA 0.000 4.340 4.340 0.000 0.000 0.249 315 L CA 0.000 54.867 54.840 0.045 0.000 0.813 315 L CB 0.000 42.079 42.059 0.034 0.000 0.961 315 L HN 0.000 nan 8.230 nan 0.000 0.502