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 1lyw_1_F DATA FIRST_RESID 106 DATA SEQUENCE GGVKVERQVF GEATKQPGIT FIAAKFDGIL GMAYPRISVN NVLPVFDNLM DATA SEQUENCE QQKLVDQNIF SFYLSRDPDA QPGGELMLGG TDSKYYKGSL SYLNVTRKAY DATA SEQUENCE WQVHLDQVEV ASGLTLcKEG cEAIVDTGTS LMVGPVDEVR ELQKAIGAVP DATA SEQUENCE LIQGEYMIPc EKVSTLPAIT LKLGGKGYKL SPEDYTLKVS QAGKTLcLSG DATA SEQUENCE FMGMDIPPPS GPLWILGDVF IGRYYTVFDR DNNRVGFAEA A 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 106 G C 0.000 174.892 174.900 -0.013 0.000 0.946 106 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 107 G N 2.317 111.112 108.800 -0.008 0.000 3.133 107 G HA2 -0.350 nan 3.960 nan 0.000 0.357 107 G HA3 -0.350 nan 3.960 nan 0.000 0.357 107 G C -0.341 174.550 174.900 -0.014 0.000 1.229 107 G CA 1.552 46.648 45.100 -0.007 0.000 1.018 107 G HN 0.038 8.325 8.290 -0.005 0.000 0.635 108 V N -3.210 116.690 119.914 -0.023 0.000 3.074 108 V HA 0.411 nan 4.120 nan 0.000 0.314 108 V C -1.626 174.445 176.094 -0.039 0.000 1.117 108 V CA -2.020 60.258 62.300 -0.036 0.000 1.014 108 V CB 3.029 34.820 31.823 -0.053 0.000 1.057 108 V HN -0.050 8.127 8.190 -0.023 0.000 0.438 109 K N 0.394 120.767 120.400 -0.044 0.000 2.668 109 K HA 0.260 nan 4.320 nan 0.000 0.246 109 K C -1.630 174.942 176.600 -0.046 0.000 0.976 109 K CA -0.398 55.865 56.287 -0.040 0.000 0.902 109 K CB 1.955 34.437 32.500 -0.030 0.000 1.172 109 K HN 0.133 8.354 8.250 -0.048 0.000 0.452 110 V N 5.135 125.020 119.914 -0.049 0.000 2.408 110 V HA 0.043 nan 4.120 nan 0.000 0.267 110 V C -0.227 175.851 176.094 -0.026 0.000 1.047 110 V CA -0.994 61.277 62.300 -0.049 0.000 0.937 110 V CB -0.306 31.485 31.823 -0.054 0.000 0.999 110 V HN 0.294 8.455 8.190 -0.050 0.000 0.472 111 E N 7.856 128.044 120.200 -0.020 0.000 2.312 111 E HA 0.170 nan 4.350 nan 0.000 0.259 111 E C -0.514 176.090 176.600 0.007 0.000 1.122 111 E CA -0.391 56.006 56.400 -0.005 0.000 0.922 111 E CB 1.167 30.863 29.700 -0.007 0.000 1.109 111 E HN -0.452 8.116 8.360 -0.028 -0.225 0.442 112 R N -3.147 117.364 120.500 0.020 0.000 3.610 112 R HA -0.285 nan 4.340 nan 0.000 0.274 112 R C -0.796 175.530 176.300 0.044 0.000 1.123 112 R CA 0.526 56.643 56.100 0.029 0.000 0.747 112 R CB -1.881 28.428 30.300 0.016 0.000 1.149 112 R HN 0.235 8.516 8.270 0.020 0.000 0.471 113 Q N -0.953 118.886 119.800 0.065 0.000 2.286 113 Q HA 0.055 nan 4.340 nan 0.000 0.257 113 Q C -0.495 175.607 176.000 0.170 0.000 0.941 113 Q CA 0.087 55.946 55.803 0.094 0.000 0.912 113 Q CB 0.781 29.566 28.738 0.078 0.000 1.192 113 Q HN -0.311 7.982 8.270 0.061 0.014 0.410 114 V N 8.705 128.696 119.914 0.128 0.000 2.370 114 V HA 0.148 nan 4.120 nan 0.000 0.279 114 V C -1.129 175.056 176.094 0.152 0.000 1.029 114 V CA -0.250 62.104 62.300 0.089 0.000 0.870 114 V CB -0.847 30.982 31.823 0.010 0.000 0.984 114 V HN 0.409 8.653 8.190 0.090 0.000 0.451 115 F N 3.208 123.159 119.950 0.002 0.000 2.740 115 F HA 0.566 nan 4.527 nan 0.000 0.357 115 F C -1.024 174.780 175.800 0.007 0.000 1.141 115 F CA -2.303 55.699 58.000 0.004 0.000 1.044 115 F CB 1.566 40.568 39.000 0.003 0.000 1.430 115 F HN -0.174 7.980 8.300 -0.243 0.000 0.518 116 G N -1.257 107.603 108.800 0.099 0.000 2.416 116 G HA2 0.109 nan 3.960 nan 0.000 0.329 116 G HA3 0.109 nan 3.960 nan 0.000 0.329 116 G C -1.033 173.943 174.900 0.127 0.000 1.173 116 G CA -0.619 44.464 45.100 -0.029 0.000 0.929 116 G HN 0.070 8.582 8.290 0.371 0.000 0.475 117 E N 2.044 122.242 120.200 -0.004 0.000 2.101 117 E HA 0.038 nan 4.350 nan 0.000 0.260 117 E C -0.818 175.819 176.600 0.063 0.000 0.897 117 E CA -0.952 55.509 56.400 0.102 0.000 0.744 117 E CB 1.018 30.736 29.700 0.030 0.000 1.140 117 E HN 0.297 8.594 8.360 -0.104 0.000 0.419 118 A N 4.593 127.465 122.820 0.087 0.000 2.354 118 A HA 0.244 nan 4.320 nan 0.000 0.281 118 A C 0.616 178.232 177.584 0.055 0.000 1.174 118 A CA 0.180 52.255 52.037 0.064 0.000 0.828 118 A CB 0.437 19.481 19.000 0.073 0.000 1.099 118 A HN 0.406 8.626 8.150 0.117 0.000 0.516 119 T N 0.500 115.078 114.554 0.040 0.000 3.051 119 T HA -0.032 nan 4.350 nan 0.000 0.255 119 T C 0.529 175.250 174.700 0.034 0.000 1.085 119 T CA 0.532 62.653 62.100 0.034 0.000 1.109 119 T CB 0.500 69.381 68.868 0.023 0.000 0.921 119 T HN 0.376 8.636 8.240 0.034 0.000 0.488 120 K N 1.128 121.551 120.400 0.038 0.000 2.513 120 K HA 0.293 nan 4.320 nan 0.000 0.251 120 K C -2.215 174.417 176.600 0.052 0.000 0.939 120 K CA -0.779 55.532 56.287 0.040 0.000 0.793 120 K CB 2.853 35.372 32.500 0.031 0.000 1.241 120 K HN 0.038 8.274 8.250 0.040 0.038 0.431 121 Q N 2.973 122.811 119.800 0.062 0.000 2.565 121 Q HA 0.588 nan 4.340 nan 0.000 0.294 121 Q C -2.517 173.545 176.000 0.103 0.000 1.005 121 Q CA -1.950 53.905 55.803 0.086 0.000 0.771 121 Q CB 1.642 30.434 28.738 0.090 0.000 1.486 121 Q HN 0.267 8.571 8.270 0.057 0.000 0.422 122 P HA 0.005 nan 4.420 nan 0.000 0.271 122 P C -0.977 176.432 177.300 0.182 0.000 1.218 122 P CA -0.009 63.212 63.100 0.203 0.000 0.780 122 P CB 0.784 32.761 31.700 0.461 0.000 0.901 123 G N 1.423 110.311 108.800 0.146 0.000 2.326 123 G HA2 -0.169 nan 3.960 nan 0.000 0.232 123 G HA3 -0.169 nan 3.960 nan 0.000 0.232 123 G C 0.218 175.189 174.900 0.119 0.000 1.559 123 G CA 0.642 45.810 45.100 0.113 0.000 1.031 123 G HN 0.187 8.551 8.290 0.124 0.000 0.498 124 I N -1.744 118.881 120.570 0.092 0.000 3.708 124 I HA 0.098 nan 4.170 nan 0.000 0.302 124 I C 1.397 177.568 176.117 0.090 0.000 1.255 124 I CA 0.893 62.236 61.300 0.071 0.000 1.362 124 I CB -0.208 37.815 38.000 0.039 0.000 1.100 124 I HN 0.085 8.344 8.210 0.081 0.000 0.434 125 T N -3.201 111.422 114.554 0.115 0.000 2.942 125 T HA -0.027 nan 4.350 nan 0.000 0.265 125 T C 0.957 175.786 174.700 0.215 0.000 1.062 125 T CA 1.908 64.085 62.100 0.127 0.000 1.139 125 T CB -0.164 68.763 68.868 0.098 0.000 0.883 125 T HN -0.262 8.044 8.240 0.111 0.000 0.468 126 F N 1.924 121.902 119.950 0.047 0.000 2.140 126 F HA 0.054 nan 4.527 nan 0.000 0.278 126 F C -0.511 175.339 175.800 0.084 0.000 1.121 126 F CA -1.062 56.971 58.000 0.055 0.000 1.139 126 F CB 0.883 39.911 39.000 0.047 0.000 1.062 126 F HN -0.643 7.843 8.300 0.310 0.000 0.501 127 I N -0.232 120.375 120.570 0.062 0.000 2.428 127 I HA -0.099 nan 4.170 nan 0.000 0.289 127 I C -1.166 175.015 176.117 0.107 0.000 1.019 127 I CA -0.544 60.759 61.300 0.005 0.000 1.351 127 I CB 0.922 38.933 38.000 0.018 0.000 1.412 127 I HN -0.454 7.903 8.210 0.244 0.000 0.513 128 A N 5.605 128.530 122.820 0.174 0.000 2.304 128 A HA 0.115 nan 4.320 nan 0.000 0.271 128 A C 0.641 178.134 177.584 -0.152 0.000 1.091 128 A CA -0.609 51.414 52.037 -0.024 0.000 0.812 128 A CB 1.445 20.350 19.000 -0.158 0.000 1.056 128 A HN 0.061 8.456 8.150 0.407 0.000 0.489 129 A N 1.232 123.955 122.820 -0.161 0.000 1.896 129 A HA -0.328 nan 4.320 nan 0.000 0.220 129 A C 1.405 178.861 177.584 -0.213 0.000 1.206 129 A CA 2.889 54.841 52.037 -0.142 0.000 0.647 129 A CB -0.668 18.262 19.000 -0.117 0.000 0.828 129 A HN 0.500 8.575 8.150 -0.126 0.000 0.455 130 K N -2.361 117.790 120.400 -0.414 0.000 2.113 130 K HA -0.149 nan 4.320 nan 0.000 0.208 130 K C -0.436 175.965 176.600 -0.332 0.000 1.047 130 K CA 1.333 57.345 56.287 -0.459 0.000 0.928 130 K CB 0.014 32.086 32.500 -0.713 0.000 0.716 130 K HN -0.101 7.864 8.250 -0.476 0.000 0.446 131 F N -0.485 119.456 119.950 -0.015 0.000 2.421 131 F HA 0.069 nan 4.527 nan 0.000 0.358 131 F C 0.446 176.236 175.800 -0.016 0.000 1.115 131 F CA -1.223 56.764 58.000 -0.021 0.000 1.160 131 F CB -0.123 38.854 39.000 -0.039 0.000 1.123 131 F HN -0.536 7.186 8.300 -0.743 0.132 0.508 132 D N 3.046 123.541 120.400 0.158 0.000 2.240 132 D HA -0.028 nan 4.640 nan 0.000 0.206 132 D C 0.315 176.664 176.300 0.082 0.000 0.963 132 D CA 0.794 54.847 54.000 0.088 0.000 0.863 132 D CB 0.636 41.468 40.800 0.052 0.000 0.973 132 D HN 0.686 9.161 8.370 0.175 0.000 0.501 133 G N -1.181 107.668 108.800 0.080 0.000 2.682 133 G HA2 0.325 nan 3.960 nan 0.000 0.303 133 G HA3 0.325 nan 3.960 nan 0.000 0.303 133 G C -2.101 172.802 174.900 0.006 0.000 1.341 133 G CA -0.401 44.727 45.100 0.045 0.000 0.784 133 G HN -0.533 7.818 8.290 0.102 0.000 0.497 134 I N 0.634 121.202 120.570 -0.004 0.000 2.499 134 I HA 0.178 nan 4.170 nan 0.000 0.288 134 I C -0.782 175.325 176.117 -0.017 0.000 1.048 134 I CA -0.004 61.275 61.300 -0.035 0.000 1.062 134 I CB 2.443 40.422 38.000 -0.035 0.000 1.238 134 I HN 0.029 8.250 8.210 0.019 0.000 0.426 135 L N 8.797 129.999 121.223 -0.034 0.000 2.335 135 L HA 0.279 nan 4.340 nan 0.000 0.268 135 L C -0.334 176.517 176.870 -0.031 0.000 1.037 135 L CA -0.487 54.336 54.840 -0.028 0.000 0.895 135 L CB 0.187 42.218 42.059 -0.046 0.000 1.266 135 L HN 0.332 8.530 8.230 -0.053 0.000 0.439 136 G N 2.724 111.520 108.800 -0.006 0.000 2.343 136 G HA2 0.006 nan 3.960 nan 0.000 0.254 136 G HA3 0.006 nan 3.960 nan 0.000 0.254 136 G C -0.730 174.172 174.900 0.003 0.000 1.277 136 G CA -0.059 45.046 45.100 0.008 0.000 0.909 136 G HN 0.013 8.308 8.290 0.008 0.000 0.502 137 M N 2.960 122.561 119.600 0.001 0.000 2.576 137 M HA 0.136 nan 4.480 nan 0.000 0.322 137 M C -0.260 176.180 176.300 0.234 0.000 1.184 137 M CA -0.939 54.347 55.300 -0.023 0.000 0.967 137 M CB 0.451 32.886 32.600 -0.275 0.000 1.372 137 M HN 0.136 8.434 8.290 0.013 0.000 0.509 138 A N -0.315 122.656 122.820 0.252 0.000 2.710 138 A HA 0.379 nan 4.320 nan 0.000 0.253 138 A C -1.113 176.497 177.584 0.043 0.000 1.658 138 A CA -0.500 51.726 52.037 0.314 0.000 0.851 138 A CB 0.686 19.828 19.000 0.238 0.000 1.658 138 A HN -0.503 7.739 8.150 0.153 0.000 0.585 139 Y N -3.196 117.006 120.300 -0.164 0.000 2.298 139 Y HA 0.005 nan 4.550 nan 0.000 0.329 139 Y C -0.018 175.827 175.900 -0.092 0.000 1.293 139 Y CA -1.584 56.418 58.100 -0.164 0.000 1.388 139 Y CB -0.372 37.924 38.460 -0.272 0.000 1.309 139 Y HN -0.587 7.781 8.280 0.145 0.000 0.544 140 P HA 0.020 nan 4.420 nan 0.000 0.249 140 P C 0.133 177.448 177.300 0.024 0.000 1.241 140 P CA 0.814 63.940 63.100 0.044 0.000 0.781 140 P CB -0.143 31.583 31.700 0.043 0.000 1.088 141 R N -0.832 119.679 120.500 0.017 0.000 2.200 141 R HA -0.065 nan 4.340 nan 0.000 0.208 141 R C 0.294 176.547 176.300 -0.079 0.000 1.033 141 R CA 1.817 57.894 56.100 -0.039 0.000 1.000 141 R CB 0.284 30.537 30.300 -0.079 0.000 0.906 141 R HN 0.310 8.518 8.270 0.065 0.101 0.462 142 I N -6.877 113.632 120.570 -0.101 0.000 3.856 142 I HA 0.278 nan 4.170 nan 0.000 0.330 142 I C -1.247 174.833 176.117 -0.062 0.000 1.546 142 I CA -1.427 59.797 61.300 -0.128 0.000 1.132 142 I CB -0.439 37.387 38.000 -0.290 0.000 1.157 142 I HN -0.745 7.383 8.210 -0.079 0.034 0.440 143 S N 2.628 118.311 115.700 -0.030 0.000 2.474 143 S HA 0.024 nan 4.470 nan 0.000 0.276 143 S C 0.159 174.758 174.600 -0.002 0.000 1.227 143 S CA -0.547 57.650 58.200 -0.006 0.000 1.050 143 S CB 0.808 64.011 63.200 0.006 0.000 0.939 143 S HN -0.715 7.508 8.310 -0.029 0.070 0.490 144 V N 7.273 127.190 119.914 0.006 0.000 2.763 144 V HA -0.233 nan 4.120 nan 0.000 0.306 144 V C 0.439 176.535 176.094 0.004 0.000 1.059 144 V CA 1.001 63.306 62.300 0.007 0.000 1.138 144 V CB -0.372 31.460 31.823 0.016 0.000 0.940 144 V HN 0.634 8.831 8.190 0.012 0.000 0.489 145 N N 1.745 120.445 118.700 0.000 0.000 2.778 145 N HA -0.497 nan 4.740 nan 0.000 0.249 145 N C -0.894 174.613 175.510 -0.003 0.000 1.069 145 N CA 0.813 53.861 53.050 -0.004 0.000 0.831 145 N CB -1.160 37.323 38.487 -0.007 0.000 1.142 145 N HN 0.591 8.971 8.380 0.000 0.000 0.573 146 N N -5.359 113.340 118.700 -0.002 0.000 2.727 146 N HA -0.433 nan 4.740 nan 0.000 0.249 146 N C -1.276 174.236 175.510 0.004 0.000 1.048 146 N CA 1.054 54.104 53.050 -0.000 0.000 0.714 146 N CB -0.895 37.591 38.487 -0.002 0.000 0.959 146 N HN -0.137 8.173 8.380 -0.002 0.069 0.544 147 V N -1.715 118.202 119.914 0.006 0.000 2.455 147 V HA -0.034 nan 4.120 nan 0.000 0.273 147 V C 0.368 176.474 176.094 0.020 0.000 1.045 147 V CA -0.693 61.613 62.300 0.011 0.000 0.976 147 V CB 0.202 32.032 31.823 0.012 0.000 0.993 147 V HN -0.558 7.629 8.190 0.006 0.007 0.475 148 L N 10.521 131.756 121.223 0.021 0.000 2.654 148 L HA 0.072 nan 4.340 nan 0.000 0.271 148 L C -1.672 175.220 176.870 0.036 0.000 1.169 148 L CA -2.129 52.727 54.840 0.027 0.000 0.947 148 L CB -0.055 42.018 42.059 0.023 0.000 1.232 148 L HN 0.278 8.518 8.230 0.016 0.000 0.486 149 P HA -0.018 nan 4.420 nan 0.000 0.270 149 P C 0.455 177.787 177.300 0.055 0.000 1.223 149 P CA -0.686 62.444 63.100 0.049 0.000 0.785 149 P CB 0.633 32.362 31.700 0.050 0.000 0.923 150 V N 1.194 121.139 119.914 0.052 0.000 2.215 150 V HA -0.456 nan 4.120 nan 0.000 0.249 150 V C 2.076 178.202 176.094 0.053 0.000 1.054 150 V CA 4.624 66.947 62.300 0.039 0.000 1.012 150 V CB -0.253 31.582 31.823 0.021 0.000 0.639 150 V HN 0.558 8.777 8.190 0.049 0.000 0.448 151 F N -1.788 118.113 119.950 -0.081 0.000 2.236 151 F HA -0.466 nan 4.527 nan 0.000 0.302 151 F C 1.347 177.138 175.800 -0.015 0.000 1.073 151 F CA 3.798 61.756 58.000 -0.069 0.000 1.336 151 F CB -0.129 38.806 39.000 -0.108 0.000 1.040 151 F HN -0.003 8.405 8.300 0.179 0.000 0.507 152 D N -0.579 119.907 120.400 0.143 0.000 2.097 152 D HA -0.331 nan 4.640 nan 0.000 0.197 152 D C 2.237 178.537 176.300 -0.001 0.000 0.984 152 D CA 4.074 58.121 54.000 0.079 0.000 0.826 152 D CB -0.443 40.395 40.800 0.063 0.000 0.973 152 D HN -0.441 7.883 8.370 0.140 0.130 0.460 153 N N 0.211 118.903 118.700 -0.014 0.000 2.069 153 N HA -0.264 nan 4.740 nan 0.000 0.191 153 N C 2.330 177.784 175.510 -0.095 0.000 1.031 153 N CA 2.941 55.969 53.050 -0.037 0.000 0.852 153 N CB 0.001 38.475 38.487 -0.021 0.000 1.018 153 N HN -0.515 7.871 8.380 0.010 0.000 0.423 154 L N 0.474 121.593 121.223 -0.173 0.000 2.013 154 L HA -0.444 nan 4.340 nan 0.000 0.212 154 L C 1.572 178.274 176.870 -0.279 0.000 1.073 154 L CA 3.881 58.546 54.840 -0.292 0.000 0.753 154 L CB -0.005 41.714 42.059 -0.568 0.000 0.890 154 L HN 0.066 8.147 8.230 -0.152 0.057 0.432 155 M N -3.258 116.180 119.600 -0.270 0.000 2.086 155 M HA -0.477 nan 4.480 nan 0.000 0.261 155 M C 2.877 179.137 176.300 -0.067 0.000 1.067 155 M CA 3.927 59.144 55.300 -0.138 0.000 1.116 155 M CB -0.282 32.309 32.600 -0.017 0.000 1.348 155 M HN -0.012 7.928 8.290 -0.281 0.181 0.407 156 Q N 0.442 120.212 119.800 -0.050 0.000 2.170 156 Q HA -0.267 nan 4.340 nan 0.000 0.203 156 Q C 1.953 177.934 176.000 -0.033 0.000 0.976 156 Q CA 2.631 58.418 55.803 -0.026 0.000 0.858 156 Q CB 0.020 28.749 28.738 -0.015 0.000 0.907 156 Q HN 0.246 8.305 8.270 -0.056 0.178 0.433 157 Q N -4.183 115.586 119.800 -0.052 0.000 2.360 157 Q HA 0.050 nan 4.340 nan 0.000 0.202 157 Q C -1.017 174.954 176.000 -0.048 0.000 0.915 157 Q CA -0.151 55.625 55.803 -0.045 0.000 0.943 157 Q CB 0.463 29.170 28.738 -0.050 0.000 1.064 157 Q HN -0.393 7.809 8.270 -0.072 0.024 0.511 158 K N -3.415 116.951 120.400 -0.055 0.000 3.071 158 K HA -0.303 nan 4.320 nan 0.000 0.265 158 K C 0.123 176.689 176.600 -0.055 0.000 1.060 158 K CA 0.883 57.142 56.287 -0.047 0.000 0.767 158 K CB -2.333 30.151 32.500 -0.026 0.000 1.241 158 K HN -0.271 7.744 8.250 -0.061 0.199 0.486 159 L N -3.486 117.686 121.223 -0.086 0.000 2.551 159 L HA -0.200 nan 4.340 nan 0.000 0.228 159 L C -0.272 176.552 176.870 -0.077 0.000 1.153 159 L CA 1.655 56.444 54.840 -0.085 0.000 0.851 159 L CB 0.415 42.405 42.059 -0.114 0.000 0.959 159 L HN -0.452 7.696 8.230 -0.111 0.016 0.451 160 V N -9.506 110.362 119.914 -0.077 0.000 2.932 160 V HA 0.232 nan 4.120 nan 0.000 0.307 160 V C -1.195 174.893 176.094 -0.010 0.000 1.147 160 V CA -2.282 59.995 62.300 -0.039 0.000 0.951 160 V CB 2.809 34.606 31.823 -0.043 0.000 1.031 160 V HN -0.831 7.241 8.190 -0.086 0.066 0.426 161 D N 7.302 127.710 120.400 0.014 0.000 2.638 161 D HA 0.170 nan 4.640 nan 0.000 0.245 161 D C -1.083 175.244 176.300 0.045 0.000 1.176 161 D CA 0.455 54.469 54.000 0.023 0.000 0.996 161 D CB -0.622 40.188 40.800 0.017 0.000 1.012 161 D HN 0.377 8.757 8.370 0.017 0.000 0.515 162 Q N 0.306 120.144 119.800 0.063 0.000 3.632 162 Q HA -0.109 nan 4.340 nan 0.000 0.128 162 Q C -1.430 174.665 176.000 0.157 0.000 0.938 162 Q CA 0.704 56.564 55.803 0.094 0.000 1.347 162 Q CB 0.210 29.004 28.738 0.093 0.000 1.126 162 Q HN -0.551 7.695 8.270 0.054 0.057 0.624 163 N N 7.076 125.887 118.700 0.185 0.000 2.968 163 N HA 0.266 nan 4.740 nan 0.000 0.271 163 N C -1.438 174.346 175.510 0.456 0.000 1.174 163 N CA 0.191 53.450 53.050 0.349 0.000 1.096 163 N CB -1.077 37.581 38.487 0.285 0.000 1.403 163 N HN -0.079 8.694 8.380 0.140 -0.308 0.522 164 I N -5.695 115.165 120.570 0.483 0.000 3.263 164 I HA 0.923 nan 4.170 nan 0.000 0.314 164 I C -2.914 173.382 176.117 0.298 0.000 1.269 164 I CA -1.295 60.120 61.300 0.192 0.000 0.942 164 I CB 4.207 42.230 38.000 0.038 0.000 1.305 164 I HN -0.470 8.035 8.210 0.550 0.035 0.474 165 F N -5.619 114.274 119.950 -0.094 0.000 2.693 165 F HA 0.788 nan 4.527 nan 0.000 0.309 165 F C -2.779 172.941 175.800 -0.133 0.000 1.129 165 F CA -1.540 56.375 58.000 -0.142 0.000 0.948 165 F CB 2.782 41.571 39.000 -0.352 0.000 1.315 165 F HN -0.192 7.723 8.300 -0.642 0.000 0.447 166 S N -2.891 112.773 115.700 -0.061 0.000 2.564 166 S HA 0.752 nan 4.470 nan 0.000 0.274 166 S C -1.966 172.500 174.600 -0.224 0.000 1.124 166 S CA -0.927 57.187 58.200 -0.143 0.000 0.869 166 S CB 3.186 66.262 63.200 -0.206 0.000 1.105 166 S HN 0.794 8.995 8.310 -0.010 0.103 0.472 167 F N -0.171 119.708 119.950 -0.119 0.000 2.495 167 F HA 0.709 nan 4.527 nan 0.000 0.327 167 F C -1.954 173.826 175.800 -0.033 0.000 1.103 167 F CA -1.208 56.771 58.000 -0.035 0.000 0.949 167 F CB 3.509 42.511 39.000 0.003 0.000 1.142 167 F HN 0.270 8.649 8.300 0.131 0.000 0.457 168 Y N 4.142 124.466 120.300 0.039 0.000 2.329 168 Y HA 0.289 nan 4.550 nan 0.000 0.328 168 Y C -2.728 173.161 175.900 -0.018 0.000 0.992 168 Y CA -1.644 56.465 58.100 0.016 0.000 1.151 168 Y CB 3.309 41.529 38.460 -0.400 0.000 1.150 168 Y HN 0.614 8.994 8.280 0.167 0.000 0.450 169 L N 7.420 128.373 121.223 -0.451 0.000 2.283 169 L HA 0.342 nan 4.340 nan 0.000 0.281 169 L C -0.958 175.613 176.870 -0.498 0.000 1.033 169 L CA -1.863 52.790 54.840 -0.311 0.000 0.848 169 L CB 0.700 42.664 42.059 -0.157 0.000 1.226 169 L HN 0.284 8.229 8.230 -0.476 0.000 0.429 170 S N 4.905 120.459 115.700 -0.243 0.000 2.558 170 S HA -0.074 nan 4.470 nan 0.000 0.288 170 S C 0.235 174.800 174.600 -0.058 0.000 1.318 170 S CA 1.211 59.386 58.200 -0.041 0.000 1.056 170 S CB 0.759 64.108 63.200 0.249 0.000 0.853 170 S HN 0.439 8.744 8.310 -0.008 0.000 0.505 171 R N 5.265 125.744 120.500 -0.035 0.000 2.393 171 R HA 0.209 nan 4.340 nan 0.000 0.244 171 R C -0.300 176.006 176.300 0.011 0.000 0.920 171 R CA -0.378 55.705 56.100 -0.029 0.000 1.076 171 R CB 0.357 30.628 30.300 -0.048 0.000 1.119 171 R HN 0.481 8.750 8.270 -0.002 0.000 0.524 172 D N 1.266 121.692 120.400 0.043 0.000 2.304 172 D HA 0.124 nan 4.640 nan 0.000 0.250 172 D C -1.893 174.428 176.300 0.035 0.000 1.107 172 D CA -1.685 52.343 54.000 0.046 0.000 0.885 172 D CB 1.320 42.161 40.800 0.070 0.000 1.192 172 D HN -0.783 7.542 8.370 0.064 0.083 0.436 173 P HA -0.052 nan 4.420 nan 0.000 0.266 173 P C -0.701 176.614 177.300 0.025 0.000 1.195 173 P CA 0.107 63.219 63.100 0.021 0.000 0.768 173 P CB 0.717 32.427 31.700 0.016 0.000 0.838 174 D N 2.712 123.126 120.400 0.023 0.000 4.473 174 D HA -0.485 nan 4.640 nan 0.000 0.201 174 D C -0.122 176.198 176.300 0.035 0.000 0.853 174 D CA 1.850 55.865 54.000 0.025 0.000 1.930 174 D CB -0.425 40.388 40.800 0.022 0.000 1.102 174 D HN 0.269 8.651 8.370 0.020 0.000 0.417 175 A N -0.453 122.392 122.820 0.040 0.000 5.813 175 A HA -0.280 nan 4.320 nan 0.000 0.291 175 A C -1.446 176.170 177.584 0.053 0.000 1.970 175 A CA 1.191 53.261 52.037 0.055 0.000 0.717 175 A CB -0.470 18.573 19.000 0.070 0.000 1.222 175 A HN -0.267 7.881 8.150 0.036 0.024 0.377 176 Q N -0.600 119.240 119.800 0.067 0.000 2.506 176 Q HA 0.224 nan 4.340 nan 0.000 0.242 176 Q C -2.500 173.540 176.000 0.067 0.000 1.060 176 Q CA -2.709 53.132 55.803 0.063 0.000 0.826 176 Q CB 0.029 28.808 28.738 0.069 0.000 1.169 176 Q HN 0.177 8.497 8.270 0.082 0.000 0.521 177 P HA -0.133 nan 4.420 nan 0.000 0.263 177 P C 0.091 177.439 177.300 0.080 0.000 1.175 177 P CA 0.710 63.849 63.100 0.065 0.000 0.761 177 P CB -0.014 31.721 31.700 0.058 0.000 0.794 178 G N 3.125 111.976 108.800 0.084 0.000 2.184 178 G HA2 -0.217 nan 3.960 nan 0.000 0.206 178 G HA3 -0.217 nan 3.960 nan 0.000 0.206 178 G C 0.027 174.980 174.900 0.088 0.000 0.995 178 G CA -0.479 44.675 45.100 0.090 0.000 0.651 178 G HN 0.358 8.693 8.290 0.075 0.000 0.511 179 G N 2.004 110.855 108.800 0.085 0.000 2.575 179 G HA2 -0.383 nan 3.960 nan 0.000 0.267 179 G HA3 -0.383 nan 3.960 nan 0.000 0.267 179 G C -1.265 173.700 174.900 0.107 0.000 1.264 179 G CA -0.031 45.130 45.100 0.102 0.000 0.935 179 G HN -0.511 7.766 8.290 0.079 0.060 0.568 180 E N 0.728 120.988 120.200 0.101 0.000 2.260 180 E HA 0.213 nan 4.350 nan 0.000 0.266 180 E C -1.549 175.023 176.600 -0.048 0.000 0.887 180 E CA -1.134 55.284 56.400 0.030 0.000 0.777 180 E CB 3.098 32.792 29.700 -0.010 0.000 1.205 180 E HN 0.109 8.547 8.360 0.129 0.000 0.414 181 L N 5.202 126.348 121.223 -0.128 0.000 2.265 181 L HA 0.586 nan 4.340 nan 0.000 0.289 181 L C -1.388 175.378 176.870 -0.172 0.000 1.033 181 L CA -0.432 54.171 54.840 -0.396 0.000 0.814 181 L CB 0.961 42.714 42.059 -0.510 0.000 1.203 181 L HN 0.365 8.554 8.230 -0.068 0.000 0.423 182 M N 8.325 127.874 119.600 -0.085 0.000 2.227 182 M HA 0.378 nan 4.480 nan 0.000 0.335 182 M C -2.007 174.358 176.300 0.108 0.000 1.053 182 M CA -1.016 54.330 55.300 0.076 0.000 0.973 182 M CB 2.489 35.228 32.600 0.232 0.000 1.623 182 M HN 0.933 9.033 8.290 -0.140 0.106 0.434 183 L N 4.010 125.314 121.223 0.136 0.000 2.379 183 L HA 0.497 nan 4.340 nan 0.000 0.269 183 L C 0.881 177.889 176.870 0.230 0.000 1.084 183 L CA -0.548 54.448 54.840 0.260 0.000 0.802 183 L CB 0.765 42.970 42.059 0.244 0.000 1.175 183 L HN 0.315 8.604 8.230 0.099 0.000 0.448 184 G N -0.057 108.926 108.800 0.305 0.000 2.305 184 G HA2 -0.379 nan 3.960 nan 0.000 0.287 184 G HA3 -0.379 nan 3.960 nan 0.000 0.287 184 G C -1.202 173.790 174.900 0.154 0.000 1.036 184 G CA 0.471 45.694 45.100 0.204 0.000 0.887 184 G HN 0.710 9.296 8.290 0.492 0.000 0.505 185 G N -4.548 104.352 108.800 0.166 0.000 2.312 185 G HA2 -0.145 nan 3.960 nan 0.000 0.347 185 G HA3 -0.145 nan 3.960 nan 0.000 0.347 185 G C -2.782 172.231 174.900 0.188 0.000 1.564 185 G CA -0.781 44.406 45.100 0.146 0.000 0.981 185 G HN -0.640 7.765 8.290 0.191 0.000 0.678 186 T N -4.485 110.195 114.554 0.209 0.000 2.923 186 T HA 0.540 nan 4.350 nan 0.000 0.281 186 T C -1.400 173.455 174.700 0.258 0.000 0.995 186 T CA -2.046 60.253 62.100 0.332 0.000 0.985 186 T CB 1.770 70.847 68.868 0.350 0.000 1.114 186 T HN -0.181 8.164 8.240 0.176 0.000 0.548 187 D N 0.873 121.435 120.400 0.270 0.000 2.990 187 D HA 0.307 nan 4.640 nan 0.000 0.227 187 D C 0.530 176.775 176.300 -0.091 0.000 1.249 187 D CA -0.472 53.519 54.000 -0.015 0.000 0.891 187 D CB 3.318 43.941 40.800 -0.294 0.000 1.647 187 D HN -0.350 8.289 8.370 0.448 0.000 0.530 188 S N 4.314 119.895 115.700 -0.198 0.000 2.420 188 S HA -0.326 nan 4.470 nan 0.000 0.237 188 S C 1.391 175.612 174.600 -0.632 0.000 1.023 188 S CA 2.656 60.521 58.200 -0.558 0.000 0.991 188 S CB 0.039 63.026 63.200 -0.355 0.000 0.792 188 S HN 0.634 8.869 8.310 -0.126 0.000 0.488 189 K N 0.104 120.189 120.400 -0.525 0.000 2.643 189 K HA -0.164 nan 4.320 nan 0.000 0.193 189 K C 0.083 176.378 176.600 -0.508 0.000 1.027 189 K CA 1.844 57.822 56.287 -0.514 0.000 1.033 189 K CB -0.728 31.450 32.500 -0.537 0.000 0.827 189 K HN -0.606 7.546 8.250 -0.484 -0.192 0.500 190 Y N -4.419 115.641 120.300 -0.400 0.000 2.563 190 Y HA 0.107 nan 4.550 nan 0.000 0.250 190 Y C -1.635 174.247 175.900 -0.031 0.000 1.126 190 Y CA -1.751 56.133 58.100 -0.360 0.000 1.231 190 Y CB 1.411 39.575 38.460 -0.494 0.000 1.288 190 Y HN -0.554 7.341 8.280 -0.455 0.112 0.537 191 Y N -4.723 115.502 120.300 -0.125 0.000 2.689 191 Y HA 0.428 nan 4.550 nan 0.000 0.333 191 Y C -1.913 173.976 175.900 -0.018 0.000 1.208 191 Y CA -1.990 56.092 58.100 -0.030 0.000 1.055 191 Y CB 2.126 40.548 38.460 -0.064 0.000 1.304 191 Y HN -0.560 7.409 8.280 -0.518 0.000 0.455 192 K N 0.727 121.202 120.400 0.125 0.000 2.166 192 K HA 0.247 nan 4.320 nan 0.000 0.245 192 K C 0.075 176.762 176.600 0.146 0.000 0.967 192 K CA -0.962 55.340 56.287 0.023 0.000 0.863 192 K CB 1.834 34.353 32.500 0.032 0.000 1.107 192 K HN 0.372 8.776 8.250 0.256 0.000 0.436 193 G N 1.733 110.574 108.800 0.068 0.000 2.574 193 G HA2 -0.348 nan 3.960 nan 0.000 0.301 193 G HA3 -0.348 nan 3.960 nan 0.000 0.301 193 G C -1.022 174.004 174.900 0.210 0.000 1.166 193 G CA 0.689 45.856 45.100 0.112 0.000 0.971 193 G HN 0.333 8.619 8.290 -0.007 0.000 0.542 194 S N -0.127 115.713 115.700 0.233 0.000 2.661 194 S HA 0.124 nan 4.470 nan 0.000 0.285 194 S C -1.247 173.420 174.600 0.111 0.000 1.138 194 S CA -1.444 56.898 58.200 0.236 0.000 0.855 194 S CB 2.854 66.139 63.200 0.142 0.000 1.136 194 S HN -0.208 8.214 8.310 0.186 0.000 0.484 195 L N 0.583 121.782 121.223 -0.040 0.000 2.350 195 L HA 0.093 nan 4.340 nan 0.000 0.275 195 L C -0.601 176.069 176.870 -0.333 0.000 1.099 195 L CA -0.348 54.307 54.840 -0.308 0.000 0.808 195 L CB 1.088 42.824 42.059 -0.537 0.000 1.149 195 L HN 0.153 8.406 8.230 0.038 0.000 0.442 196 S N 3.053 118.551 115.700 -0.336 0.000 2.478 196 S HA 0.305 nan 4.470 nan 0.000 0.312 196 S C -1.624 172.781 174.600 -0.325 0.000 1.094 196 S CA -0.893 57.210 58.200 -0.161 0.000 1.081 196 S CB 1.830 65.090 63.200 0.100 0.000 1.007 196 S HN 0.579 8.686 8.310 -0.266 0.043 0.475 197 Y N 3.587 123.905 120.300 0.030 0.000 2.328 197 Y HA 0.377 nan 4.550 nan 0.000 0.337 197 Y C -0.469 175.438 175.900 0.012 0.000 1.008 197 Y CA -0.565 57.519 58.100 -0.027 0.000 1.129 197 Y CB 0.884 39.319 38.460 -0.043 0.000 1.185 197 Y HN 0.275 8.647 8.280 0.154 0.000 0.476 198 L N 3.557 124.862 121.223 0.137 0.000 2.416 198 L HA 0.213 nan 4.340 nan 0.000 0.262 198 L C -1.100 175.842 176.870 0.120 0.000 1.093 198 L CA -1.142 53.771 54.840 0.123 0.000 0.801 198 L CB 2.167 44.297 42.059 0.119 0.000 1.191 198 L HN 0.780 8.945 8.230 0.053 0.096 0.459 199 N N -0.785 117.978 118.700 0.106 0.000 2.492 199 N HA 0.272 nan 4.740 nan 0.000 0.289 199 N C -0.447 175.126 175.510 0.104 0.000 1.133 199 N CA -0.007 53.099 53.050 0.094 0.000 0.961 199 N CB 1.753 40.279 38.487 0.066 0.000 1.186 199 N HN -0.011 8.431 8.380 0.103 0.000 0.493 200 V N 3.651 123.627 119.914 0.102 0.000 2.299 200 V HA 0.055 nan 4.120 nan 0.000 0.255 200 V C 0.599 176.699 176.094 0.009 0.000 1.100 200 V CA 0.343 62.694 62.300 0.085 0.000 0.938 200 V CB -1.592 30.288 31.823 0.094 0.000 1.139 200 V HN -0.048 8.201 8.190 0.098 0.000 0.490 201 T N 3.409 117.982 114.554 0.032 0.000 2.897 201 T HA -0.211 nan 4.350 nan 0.000 0.271 201 T C 0.090 174.770 174.700 -0.032 0.000 1.084 201 T CA 1.954 64.063 62.100 0.016 0.000 1.123 201 T CB 0.236 69.140 68.868 0.061 0.000 0.865 201 T HN 0.374 8.579 8.240 0.068 0.076 0.496 202 R N -0.728 119.723 120.500 -0.082 0.000 2.604 202 R HA 0.172 nan 4.340 nan 0.000 0.270 202 R C -1.792 174.302 176.300 -0.343 0.000 1.052 202 R CA -0.613 55.399 56.100 -0.146 0.000 0.902 202 R CB 2.847 33.107 30.300 -0.066 0.000 1.233 202 R HN -0.711 7.476 8.270 -0.078 0.036 0.455 203 K N 4.393 124.502 120.400 -0.485 0.000 2.299 203 K HA 0.184 nan 4.320 nan 0.000 0.268 203 K C -1.745 174.434 176.600 -0.702 0.000 1.075 203 K CA -0.546 55.122 56.287 -1.030 0.000 0.936 203 K CB 0.090 31.974 32.500 -1.027 0.000 1.228 203 K HN 0.477 8.525 8.250 -0.337 0.000 0.454 204 A N 3.864 126.316 122.820 -0.613 0.000 1.889 204 A HA 0.103 nan 4.320 nan 0.000 0.204 204 A C -1.790 175.608 177.584 -0.308 0.000 1.739 204 A CA 1.367 53.198 52.037 -0.344 0.000 1.589 204 A CB 1.283 20.090 19.000 -0.322 0.000 1.485 204 A HN -0.134 7.573 8.150 -0.738 0.000 0.472 205 Y N -2.533 117.718 120.300 -0.081 0.000 2.602 205 Y HA 0.307 nan 4.550 nan 0.000 0.330 205 Y C -0.286 175.632 175.900 0.031 0.000 1.114 205 Y CA -1.729 56.401 58.100 0.050 0.000 1.182 205 Y CB 3.005 41.514 38.460 0.082 0.000 1.305 205 Y HN -0.575 7.682 8.280 -0.037 0.000 0.502 206 W N 1.053 122.603 121.300 0.418 0.000 2.081 206 W HA 0.066 nan 4.660 nan 0.000 0.433 206 W C -1.279 175.384 176.519 0.239 0.000 0.876 206 W CA -0.705 56.863 57.345 0.372 0.000 1.631 206 W CB -0.914 28.835 29.460 0.482 0.000 1.757 206 W HN 0.756 9.368 8.180 0.720 0.000 0.298 207 Q N 3.248 123.213 119.800 0.276 0.000 2.278 207 Q HA 0.665 nan 4.340 nan 0.000 0.257 207 Q C -1.515 174.571 176.000 0.144 0.000 0.928 207 Q CA -0.576 55.333 55.803 0.177 0.000 0.932 207 Q CB 2.114 30.921 28.738 0.115 0.000 1.221 207 Q HN 0.011 8.346 8.270 0.151 0.027 0.434 208 V N -0.927 119.062 119.914 0.124 0.000 3.040 208 V HA 0.698 nan 4.120 nan 0.000 0.312 208 V C -2.350 173.787 176.094 0.072 0.000 1.115 208 V CA -3.442 58.923 62.300 0.109 0.000 0.998 208 V CB 3.302 35.194 31.823 0.115 0.000 1.042 208 V HN 1.026 9.178 8.190 0.111 0.105 0.433 209 H N 2.986 122.059 119.070 0.006 0.000 2.690 209 H HA 0.307 nan 4.556 nan 0.000 0.314 209 H C -1.572 173.716 175.328 -0.067 0.000 1.069 209 H CA -0.243 55.792 56.048 -0.021 0.000 1.436 209 H CB 1.097 30.851 29.762 -0.013 0.000 1.462 209 H HN 0.323 8.715 8.280 0.187 0.000 0.511 210 L N 5.830 126.705 121.223 -0.579 0.000 2.275 210 L HA 0.167 nan 4.340 nan 0.000 0.288 210 L C -0.755 175.835 176.870 -0.468 0.000 1.046 210 L CA -1.447 53.116 54.840 -0.462 0.000 0.805 210 L CB 2.187 43.925 42.059 -0.536 0.000 1.193 210 L HN 0.255 7.928 8.230 -0.741 0.113 0.426 211 D N 6.600 126.882 120.400 -0.197 0.000 2.085 211 D HA -0.125 nan 4.640 nan 0.000 0.199 211 D C -0.562 175.658 176.300 -0.133 0.000 0.981 211 D CA 3.421 57.383 54.000 -0.063 0.000 0.834 211 D CB 0.997 41.793 40.800 -0.007 0.000 0.992 211 D HN 0.241 8.508 8.370 -0.172 0.000 0.457 212 Q N -5.799 113.879 119.800 -0.202 0.000 2.503 212 Q HA 0.225 nan 4.340 nan 0.000 0.268 212 Q C -2.273 173.557 176.000 -0.284 0.000 0.982 212 Q CA -0.529 55.145 55.803 -0.215 0.000 0.907 212 Q CB 4.897 33.560 28.738 -0.124 0.000 1.467 212 Q HN -0.811 7.328 8.270 -0.219 0.000 0.394 213 V N 3.122 122.829 119.914 -0.344 0.000 2.370 213 V HA 0.564 nan 4.120 nan 0.000 0.283 213 V C -1.776 174.192 176.094 -0.211 0.000 1.023 213 V CA -0.835 61.253 62.300 -0.352 0.000 0.857 213 V CB 0.596 32.099 31.823 -0.534 0.000 0.985 213 V HN 0.789 8.677 8.190 -0.325 0.107 0.443 214 E N 5.463 125.566 120.200 -0.163 0.000 2.288 214 E HA 0.801 nan 4.350 nan 0.000 0.268 214 E C -1.574 174.957 176.600 -0.116 0.000 0.885 214 E CA -2.343 53.986 56.400 -0.119 0.000 0.767 214 E CB 3.660 33.310 29.700 -0.084 0.000 1.220 214 E HN 0.629 8.894 8.360 -0.159 0.000 0.427 215 V N -0.436 119.413 119.914 -0.107 0.000 2.732 215 V HA 0.446 nan 4.120 nan 0.000 0.310 215 V C -0.060 176.005 176.094 -0.047 0.000 1.053 215 V CA -1.902 60.338 62.300 -0.100 0.000 0.957 215 V CB 1.264 33.013 31.823 -0.123 0.000 1.018 215 V HN 0.558 8.691 8.190 -0.095 0.000 0.452 216 A N 3.065 125.875 122.820 -0.017 0.000 2.076 216 A HA -0.206 nan 4.320 nan 0.000 0.220 216 A C 1.276 178.859 177.584 -0.002 0.000 1.160 216 A CA 2.783 54.822 52.037 0.004 0.000 0.653 216 A CB -0.027 18.991 19.000 0.030 0.000 0.801 216 A HN 0.399 8.543 8.150 -0.010 0.000 0.455 217 S N -3.765 111.929 115.700 -0.010 0.000 3.149 217 S HA 0.023 nan 4.470 nan 0.000 0.228 217 S C 1.051 175.640 174.600 -0.018 0.000 1.393 217 S CA -1.645 56.550 58.200 -0.009 0.000 1.224 217 S CB -1.540 61.657 63.200 -0.006 0.000 1.112 217 S HN -0.273 7.988 8.310 -0.018 0.039 0.502 218 G N 2.597 111.386 108.800 -0.019 0.000 2.587 218 G HA2 -0.434 nan 3.960 nan 0.000 0.246 218 G HA3 -0.434 nan 3.960 nan 0.000 0.246 218 G C -0.300 174.581 174.900 -0.031 0.000 1.058 218 G CA 1.417 46.504 45.100 -0.022 0.000 0.658 218 G HN -0.266 7.928 8.290 -0.016 0.087 0.538 219 L N 1.022 122.222 121.223 -0.038 0.000 2.529 219 L HA -0.024 nan 4.340 nan 0.000 0.287 219 L C -1.149 175.687 176.870 -0.057 0.000 1.241 219 L CA 1.120 55.933 54.840 -0.045 0.000 0.857 219 L CB 1.004 43.029 42.059 -0.056 0.000 1.113 219 L HN -0.341 7.767 8.230 -0.037 0.100 0.504 220 T N 7.215 121.738 114.554 -0.051 0.000 3.066 220 T HA 0.435 nan 4.350 nan 0.000 0.318 220 T C -0.979 173.692 174.700 -0.049 0.000 0.979 220 T CA -0.262 61.802 62.100 -0.061 0.000 1.025 220 T CB 0.647 69.483 68.868 -0.053 0.000 1.002 220 T HN -0.167 8.049 8.240 -0.039 0.000 0.453 221 L N 3.156 124.344 121.223 -0.058 0.000 2.416 221 L HA 0.414 nan 4.340 nan 0.000 0.262 221 L C 0.501 177.340 176.870 -0.052 0.000 1.093 221 L CA -1.498 53.342 54.840 -0.001 0.000 0.801 221 L CB 1.614 43.728 42.059 0.091 0.000 1.191 221 L HN 0.775 8.874 8.230 -0.091 0.076 0.459 222 c N 0.430 119.047 118.600 0.029 0.000 3.727 222 c HA -0.424 nan 4.570 nan 0.000 0.293 222 c C 1.139 175.185 174.090 -0.073 0.000 1.339 222 c CA 0.724 57.032 56.329 -0.035 0.000 2.150 222 c CB -2.006 40.346 42.510 -0.265 0.000 1.383 222 c HN 0.598 9.240 8.230 0.123 -0.338 0.614 223 K N 1.233 121.617 120.400 -0.027 0.000 2.103 223 K HA -0.251 nan 4.320 nan 0.000 0.204 223 K C 0.062 176.658 176.600 -0.008 0.000 1.052 223 K CA 2.567 58.839 56.287 -0.025 0.000 0.945 223 K CB -0.286 32.206 32.500 -0.013 0.000 0.722 223 K HN 0.255 8.504 8.250 -0.002 0.000 0.443 224 E N -3.738 116.468 120.200 0.009 0.000 2.502 224 E HA 0.007 nan 4.350 nan 0.000 0.194 224 E C -0.314 176.322 176.600 0.060 0.000 1.062 224 E CA -0.527 55.891 56.400 0.030 0.000 0.867 224 E CB -0.313 29.407 29.700 0.034 0.000 0.888 224 E HN -0.182 8.186 8.360 0.012 0.000 0.510 225 G N -0.961 107.857 108.800 0.031 0.000 3.295 225 G HA2 -0.384 nan 3.960 nan 0.000 0.686 225 G HA3 -0.384 nan 3.960 nan 0.000 0.686 225 G C -0.743 174.116 174.900 -0.068 0.000 0.958 225 G CA -0.069 45.059 45.100 0.047 0.000 0.787 225 G HN -0.720 7.379 8.290 -0.015 0.181 0.523 226 c N -0.702 117.692 118.600 -0.344 0.000 3.082 226 c HA 0.566 nan 4.570 nan 0.000 0.384 226 c C -1.341 172.511 174.090 -0.397 0.000 1.832 226 c CA -3.166 53.029 56.329 -0.223 0.000 1.605 226 c CB 3.837 46.331 42.510 -0.027 0.000 2.303 226 c HN 0.677 8.626 8.230 -0.469 0.000 0.473 227 E N -1.164 118.972 120.200 -0.107 0.000 2.207 227 E HA 0.788 nan 4.350 nan 0.000 0.270 227 E C -1.645 174.952 176.600 -0.006 0.000 0.927 227 E CA -1.038 55.324 56.400 -0.063 0.000 0.799 227 E CB 3.458 33.175 29.700 0.028 0.000 1.172 227 E HN 0.219 8.603 8.360 0.040 0.000 0.404 228 A N 1.005 123.810 122.820 -0.025 0.000 2.549 228 A HA 0.957 nan 4.320 nan 0.000 0.297 228 A C -2.647 174.959 177.584 0.036 0.000 1.061 228 A CA -1.127 50.912 52.037 0.004 0.000 0.690 228 A CB 3.629 22.570 19.000 -0.098 0.000 1.287 228 A HN 1.146 9.281 8.150 -0.025 0.000 0.402 229 I N -3.399 117.197 120.570 0.043 0.000 2.530 229 I HA 0.849 nan 4.170 nan 0.000 0.297 229 I C -1.563 174.638 176.117 0.139 0.000 1.011 229 I CA -2.201 59.163 61.300 0.107 0.000 1.107 229 I CB 2.847 40.857 38.000 0.017 0.000 1.285 229 I HN 0.217 8.443 8.210 0.027 0.000 0.436 230 V N 4.310 124.380 119.914 0.260 0.000 2.432 230 V HA 0.164 nan 4.120 nan 0.000 0.275 230 V C -0.907 175.354 176.094 0.278 0.000 1.043 230 V CA -0.223 62.245 62.300 0.280 0.000 0.925 230 V CB -0.562 31.467 31.823 0.342 0.000 0.985 230 V HN 0.298 8.699 8.190 0.351 0.000 0.466 231 D N 7.352 127.845 120.400 0.156 0.000 2.358 231 D HA 0.303 nan 4.640 nan 0.000 0.253 231 D C 0.949 177.234 176.300 -0.026 0.000 1.288 231 D CA -1.048 52.998 54.000 0.077 0.000 0.950 231 D CB 2.387 43.220 40.800 0.055 0.000 1.197 231 D HN 0.300 8.751 8.370 0.135 0.000 0.550 232 T N 1.120 115.584 114.554 -0.149 0.000 3.025 232 T HA -0.113 nan 4.350 nan 0.000 0.270 232 T C 1.023 175.610 174.700 -0.188 0.000 1.126 232 T CA 1.693 63.631 62.100 -0.271 0.000 1.105 232 T CB -0.545 67.940 68.868 -0.638 0.000 0.884 232 T HN 0.429 8.557 8.240 -0.187 0.000 0.522 233 G N 1.508 110.231 108.800 -0.129 0.000 2.880 233 G HA2 0.047 nan 3.960 nan 0.000 0.209 233 G HA3 0.047 nan 3.960 nan 0.000 0.209 233 G C -1.059 173.788 174.900 -0.089 0.000 1.157 233 G CA 0.131 45.160 45.100 -0.119 0.000 0.779 233 G HN -0.276 8.139 8.290 -0.097 -0.184 0.539 234 T N 2.191 116.709 114.554 -0.059 0.000 2.863 234 T HA 0.351 nan 4.350 nan 0.000 0.285 234 T C -0.445 174.233 174.700 -0.037 0.000 1.009 234 T CA -0.480 61.597 62.100 -0.039 0.000 0.989 234 T CB 2.323 71.178 68.868 -0.021 0.000 1.004 234 T HN -0.510 7.651 8.240 -0.056 0.046 0.455 235 S N 3.981 119.663 115.700 -0.030 0.000 2.468 235 S HA 0.109 nan 4.470 nan 0.000 0.226 235 S C 0.136 174.715 174.600 -0.035 0.000 1.051 235 S CA 2.069 60.253 58.200 -0.026 0.000 0.943 235 S CB 0.331 63.523 63.200 -0.013 0.000 0.810 235 S HN 0.377 8.673 8.310 -0.024 0.000 0.509 236 L N 1.122 122.325 121.223 -0.034 0.000 2.483 236 L HA -0.148 nan 4.340 nan 0.000 0.275 236 L C -1.068 175.741 176.870 -0.101 0.000 1.220 236 L CA 0.784 55.590 54.840 -0.056 0.000 0.833 236 L CB 0.353 42.396 42.059 -0.027 0.000 1.102 236 L HN -0.431 7.787 8.230 -0.020 0.000 0.490 237 M N 0.093 119.579 119.600 -0.190 0.000 2.238 237 M HA 0.360 nan 4.480 nan 0.000 0.350 237 M C -1.637 174.606 176.300 -0.094 0.000 1.138 237 M CA -1.803 53.352 55.300 -0.243 0.000 1.040 237 M CB 0.696 32.832 32.600 -0.773 0.000 1.639 237 M HN -0.135 8.033 8.290 -0.202 0.000 0.451 238 V N 1.695 121.588 119.914 -0.035 0.000 2.735 238 V HA 0.833 nan 4.120 nan 0.000 0.310 238 V C -1.352 174.535 176.094 -0.345 0.000 1.061 238 V CA -1.890 60.333 62.300 -0.129 0.000 0.913 238 V CB 3.285 35.031 31.823 -0.128 0.000 1.005 238 V HN 0.094 8.291 8.190 0.011 0.000 0.428 239 G N 1.110 109.492 108.800 -0.697 0.000 2.682 239 G HA2 0.596 nan 3.960 nan 0.000 0.290 239 G HA3 0.596 nan 3.960 nan 0.000 0.290 239 G C -3.993 170.370 174.900 -0.896 0.000 1.425 239 G CA -1.681 42.470 45.100 -1.581 0.000 0.807 239 G HN 0.070 8.075 8.290 -0.474 0.000 0.482 240 P HA -0.071 nan 4.420 nan 0.000 0.263 240 P C 0.094 177.218 177.300 -0.293 0.000 1.195 240 P CA 0.002 62.863 63.100 -0.399 0.000 0.762 240 P CB 0.055 31.589 31.700 -0.276 0.000 0.799 241 V N 5.342 125.137 119.914 -0.200 0.000 2.363 241 V HA -0.510 nan 4.120 nan 0.000 0.254 241 V C 0.997 177.028 176.094 -0.105 0.000 1.074 241 V CA 3.773 65.992 62.300 -0.136 0.000 1.069 241 V CB -0.025 31.750 31.823 -0.080 0.000 0.659 241 V HN -0.152 8.167 8.190 -0.183 -0.239 0.455 242 D N -3.029 117.315 120.400 -0.092 0.000 2.219 242 D HA -0.272 nan 4.640 nan 0.000 0.205 242 D C 1.952 178.217 176.300 -0.058 0.000 0.970 242 D CA 3.345 57.310 54.000 -0.058 0.000 0.851 242 D CB 0.140 40.916 40.800 -0.041 0.000 0.943 242 D HN 0.374 8.660 8.370 -0.103 0.023 0.488 243 E N -0.663 119.485 120.200 -0.086 0.000 2.127 243 E HA -0.080 nan 4.350 nan 0.000 0.191 243 E C 2.434 178.985 176.600 -0.083 0.000 0.964 243 E CA 2.277 58.647 56.400 -0.049 0.000 0.832 243 E CB 0.691 30.403 29.700 0.020 0.000 0.790 243 E HN -0.169 7.979 8.360 -0.129 0.135 0.465 244 V N 0.765 120.581 119.914 -0.164 0.000 2.490 244 V HA -0.400 nan 4.120 nan 0.000 0.250 244 V C 1.593 177.568 176.094 -0.198 0.000 1.061 244 V CA 4.429 66.613 62.300 -0.193 0.000 1.064 244 V CB -0.935 30.745 31.823 -0.239 0.000 0.670 244 V HN 0.152 8.214 8.190 -0.215 0.000 0.461 245 R N -0.833 119.585 120.500 -0.135 0.000 2.097 245 R HA -0.476 nan 4.340 nan 0.000 0.236 245 R C 1.748 178.015 176.300 -0.054 0.000 1.135 245 R CA 4.120 60.180 56.100 -0.066 0.000 0.934 245 R CB -0.310 29.990 30.300 0.000 0.000 0.846 245 R HN -0.429 7.758 8.270 -0.116 0.013 0.431 246 E N -1.942 118.228 120.200 -0.050 0.000 2.160 246 E HA -0.296 nan 4.350 nan 0.000 0.195 246 E C 2.561 179.115 176.600 -0.077 0.000 0.991 246 E CA 2.525 58.900 56.400 -0.042 0.000 0.810 246 E CB -0.767 28.914 29.700 -0.032 0.000 0.742 246 E HN -0.217 8.113 8.360 -0.049 0.000 0.466 247 L N -0.285 120.858 121.223 -0.133 0.000 2.109 247 L HA -0.240 nan 4.340 nan 0.000 0.207 247 L C 1.598 178.348 176.870 -0.200 0.000 1.086 247 L CA 2.878 57.590 54.840 -0.214 0.000 0.760 247 L CB -0.215 41.640 42.059 -0.340 0.000 0.910 247 L HN -0.932 7.080 8.230 -0.133 0.139 0.437 248 Q N -1.575 118.107 119.800 -0.197 0.000 2.170 248 Q HA -0.371 nan 4.340 nan 0.000 0.203 248 Q C 2.776 178.796 176.000 0.034 0.000 0.976 248 Q CA 2.951 58.675 55.803 -0.130 0.000 0.858 248 Q CB -0.793 27.717 28.738 -0.380 0.000 0.907 248 Q HN 0.386 8.435 8.270 -0.223 0.087 0.433 249 K N -0.177 120.237 120.400 0.023 0.000 2.062 249 K HA -0.192 nan 4.320 nan 0.000 0.205 249 K C 2.787 179.395 176.600 0.013 0.000 1.051 249 K CA 2.681 58.994 56.287 0.043 0.000 0.941 249 K CB -0.136 32.383 32.500 0.032 0.000 0.719 249 K HN -0.243 7.885 8.250 -0.015 0.113 0.440 250 A N -0.191 122.613 122.820 -0.027 0.000 1.940 250 A HA -0.174 nan 4.320 nan 0.000 0.219 250 A C 2.013 179.589 177.584 -0.013 0.000 1.176 250 A CA 2.936 54.952 52.037 -0.036 0.000 0.631 250 A CB -0.389 18.561 19.000 -0.083 0.000 0.814 250 A HN 0.080 8.017 8.150 -0.049 0.183 0.446 251 I N -8.569 111.998 120.570 -0.005 0.000 3.883 251 I HA 0.081 nan 4.170 nan 0.000 0.326 251 I C -0.146 176.025 176.117 0.090 0.000 1.283 251 I CA -0.579 60.760 61.300 0.065 0.000 1.161 251 I CB -0.018 38.053 38.000 0.119 0.000 1.012 251 I HN -0.112 7.982 8.210 -0.036 0.095 0.421 252 G N 0.466 109.311 108.800 0.075 0.000 2.351 252 G HA2 -0.430 nan 3.960 nan 0.000 0.297 252 G HA3 -0.430 nan 3.960 nan 0.000 0.297 252 G C -1.335 173.633 174.900 0.113 0.000 1.054 252 G CA 0.094 45.244 45.100 0.083 0.000 1.123 252 G HN -0.460 7.664 8.290 0.056 0.200 0.512 253 A N -1.123 121.799 122.820 0.170 0.000 2.317 253 A HA 0.431 nan 4.320 nan 0.000 0.327 253 A C -0.688 177.020 177.584 0.205 0.000 1.178 253 A CA -1.406 50.766 52.037 0.224 0.000 0.817 253 A CB 2.204 21.398 19.000 0.322 0.000 1.189 253 A HN -0.076 8.185 8.150 0.184 0.000 0.489 254 V N 3.925 123.891 119.914 0.087 0.000 2.408 254 V HA 0.206 nan 4.120 nan 0.000 0.267 254 V C -1.683 174.283 176.094 -0.212 0.000 1.047 254 V CA -2.788 59.490 62.300 -0.037 0.000 0.937 254 V CB 0.370 32.179 31.823 -0.024 0.000 0.999 254 V HN 0.850 9.001 8.190 0.093 0.094 0.472 255 P HA 0.383 nan 4.420 nan 0.000 0.276 255 P C -1.410 175.679 177.300 -0.353 0.000 1.230 255 P CA -0.326 62.289 63.100 -0.808 0.000 0.776 255 P CB 0.512 31.635 31.700 -0.963 0.000 0.888 256 L N 2.485 123.555 121.223 -0.254 0.000 2.334 256 L HA 0.350 nan 4.340 nan 0.000 0.272 256 L C 1.655 178.470 176.870 -0.093 0.000 1.020 256 L CA -1.500 53.266 54.840 -0.122 0.000 0.812 256 L CB 1.935 43.956 42.059 -0.064 0.000 1.264 256 L HN 0.545 8.604 8.230 -0.284 0.000 0.439 257 I N 1.954 122.488 120.570 -0.061 0.000 2.462 257 I HA -0.448 nan 4.170 nan 0.000 0.259 257 I C 0.385 176.487 176.117 -0.025 0.000 1.156 257 I CA 2.367 63.642 61.300 -0.041 0.000 1.417 257 I CB 0.178 38.161 38.000 -0.028 0.000 1.088 257 I HN 0.400 8.577 8.210 -0.056 0.000 0.442 258 Q N -2.525 117.265 119.800 -0.018 0.000 2.179 258 Q HA 0.098 nan 4.340 nan 0.000 0.213 258 Q C 0.392 176.403 176.000 0.018 0.000 0.833 258 Q CA -0.463 55.341 55.803 0.001 0.000 0.990 258 Q CB 0.797 29.538 28.738 0.005 0.000 1.132 258 Q HN -0.259 8.053 8.270 -0.024 -0.056 0.493 259 G N 0.856 109.668 108.800 0.020 0.000 2.391 259 G HA2 -0.323 nan 3.960 nan 0.000 0.204 259 G HA3 -0.323 nan 3.960 nan 0.000 0.204 259 G C -1.319 173.669 174.900 0.147 0.000 1.012 259 G CA 0.129 45.275 45.100 0.077 0.000 0.651 259 G HN 0.428 8.710 8.290 -0.013 0.000 0.494 260 E N -0.256 120.004 120.200 0.101 0.000 2.390 260 E HA -0.076 nan 4.350 nan 0.000 0.261 260 E C -1.536 175.163 176.600 0.164 0.000 1.076 260 E CA -0.892 55.602 56.400 0.156 0.000 0.905 260 E CB 0.896 30.652 29.700 0.095 0.000 0.984 260 E HN -0.284 8.108 8.360 0.054 0.000 0.427 261 Y N 0.688 121.015 120.300 0.046 0.000 2.712 261 Y HA 0.337 nan 4.550 nan 0.000 0.328 261 Y C -0.823 175.111 175.900 0.056 0.000 0.995 261 Y CA -1.846 56.283 58.100 0.048 0.000 1.283 261 Y CB 0.045 38.540 38.460 0.058 0.000 1.092 261 Y HN 0.335 8.831 8.280 0.360 0.000 0.519 262 M N 2.793 122.467 119.600 0.122 0.000 2.248 262 M HA 0.261 nan 4.480 nan 0.000 0.337 262 M C -0.800 175.557 176.300 0.096 0.000 1.121 262 M CA -0.548 54.807 55.300 0.092 0.000 1.155 262 M CB 0.012 32.638 32.600 0.044 0.000 1.514 262 M HN 0.383 8.701 8.290 0.047 0.000 0.452 263 I N 2.258 122.878 120.570 0.083 0.000 2.545 263 I HA 0.285 nan 4.170 nan 0.000 0.292 263 I C -2.345 173.799 176.117 0.044 0.000 1.040 263 I CA -3.400 57.944 61.300 0.072 0.000 1.068 263 I CB 2.411 40.460 38.000 0.081 0.000 1.251 263 I HN 0.120 8.376 8.210 0.076 0.000 0.424 264 P HA 0.107 nan 4.420 nan 0.000 0.270 264 P C -0.199 177.111 177.300 0.017 0.000 1.242 264 P CA -0.393 62.721 63.100 0.023 0.000 0.768 264 P CB 0.146 31.858 31.700 0.021 0.000 0.820 265 c N 3.535 122.143 118.600 0.013 0.000 2.396 265 c HA -0.421 nan 4.570 nan 0.000 0.277 265 c C 2.042 176.133 174.090 0.001 0.000 1.231 265 c CA 3.107 59.440 56.329 0.005 0.000 1.775 265 c CB -1.198 41.314 42.510 0.005 0.000 2.036 265 c HN 0.809 9.047 8.230 0.014 0.000 0.484 266 E N 0.603 120.806 120.200 0.004 0.000 2.028 266 E HA -0.284 nan 4.350 nan 0.000 0.191 266 E C 1.830 178.432 176.600 0.003 0.000 0.988 266 E CA 2.729 59.131 56.400 0.003 0.000 0.799 266 E CB -1.206 28.497 29.700 0.005 0.000 0.755 266 E HN 0.563 8.906 8.360 0.007 0.021 0.447 267 K N -2.290 118.115 120.400 0.008 0.000 2.360 267 K HA -0.112 nan 4.320 nan 0.000 0.201 267 K C 2.677 179.281 176.600 0.007 0.000 1.046 267 K CA 1.536 57.830 56.287 0.012 0.000 0.940 267 K CB -1.348 31.164 32.500 0.020 0.000 0.748 267 K HN -0.324 7.933 8.250 0.010 0.000 0.465 268 V N 0.667 120.578 119.914 -0.005 0.000 2.282 268 V HA -0.354 nan 4.120 nan 0.000 0.249 268 V C 2.170 178.243 176.094 -0.036 0.000 1.057 268 V CA 3.955 66.238 62.300 -0.028 0.000 1.032 268 V CB -0.876 30.921 31.823 -0.043 0.000 0.645 268 V HN -0.629 7.369 8.190 -0.003 0.191 0.447 269 S N -2.154 113.533 115.700 -0.022 0.000 2.469 269 S HA -0.203 nan 4.470 nan 0.000 0.238 269 S C 1.433 176.031 174.600 -0.003 0.000 0.998 269 S CA 2.891 61.081 58.200 -0.017 0.000 0.957 269 S CB -0.321 62.873 63.200 -0.010 0.000 0.764 269 S HN -0.251 8.049 8.310 -0.016 0.000 0.514 270 T N -0.506 114.051 114.554 0.005 0.000 3.107 270 T HA 0.145 nan 4.350 nan 0.000 0.249 270 T C 0.217 174.935 174.700 0.031 0.000 1.096 270 T CA -0.335 61.776 62.100 0.017 0.000 1.012 270 T CB -0.045 68.833 68.868 0.017 0.000 0.977 270 T HN -0.326 7.745 8.240 0.003 0.171 0.527 271 L N 2.399 123.642 121.223 0.034 0.000 2.436 271 L HA 0.222 nan 4.340 nan 0.000 0.265 271 L C -1.866 175.068 176.870 0.108 0.000 1.168 271 L CA -1.847 53.039 54.840 0.077 0.000 0.815 271 L CB -0.416 41.698 42.059 0.091 0.000 1.109 271 L HN -0.638 7.430 8.230 0.011 0.168 0.462 272 P HA 0.044 nan 4.420 nan 0.000 0.271 272 P C -1.522 175.897 177.300 0.199 0.000 1.216 272 P CA -0.192 62.979 63.100 0.119 0.000 0.776 272 P CB 0.517 32.258 31.700 0.069 0.000 0.881 273 A N 2.939 125.849 122.820 0.151 0.000 2.363 273 A HA 0.569 nan 4.320 nan 0.000 0.270 273 A C -0.754 176.903 177.584 0.123 0.000 1.121 273 A CA -0.506 51.646 52.037 0.192 0.000 0.800 273 A CB 1.028 20.106 19.000 0.130 0.000 1.052 273 A HN 0.072 8.283 8.150 0.102 0.000 0.493 274 I N 2.368 123.019 120.570 0.136 0.000 2.412 274 I HA 0.419 nan 4.170 nan 0.000 0.296 274 I C -1.125 175.030 176.117 0.063 0.000 0.987 274 I CA -0.881 60.422 61.300 0.004 0.000 1.180 274 I CB 2.296 40.202 38.000 -0.156 0.000 1.340 274 I HN 0.458 8.827 8.210 0.265 0.000 0.455 275 T N 7.971 122.527 114.554 0.003 0.000 2.829 275 T HA 0.659 nan 4.350 nan 0.000 0.280 275 T C -1.780 172.886 174.700 -0.056 0.000 0.999 275 T CA -0.970 61.137 62.100 0.011 0.000 0.983 275 T CB 1.620 70.486 68.868 -0.003 0.000 0.968 275 T HN 0.972 9.080 8.240 -0.042 0.107 0.446 276 L N 4.030 125.218 121.223 -0.057 0.000 2.280 276 L HA 0.493 nan 4.340 nan 0.000 0.287 276 L C -1.492 175.326 176.870 -0.086 0.000 1.023 276 L CA -1.153 53.577 54.840 -0.183 0.000 0.819 276 L CB 1.855 43.685 42.059 -0.381 0.000 1.212 276 L HN 0.892 9.009 8.230 0.019 0.124 0.420 277 K N 6.998 127.322 120.400 -0.126 0.000 2.219 277 K HA 0.322 nan 4.320 nan 0.000 0.280 277 K C -1.785 174.783 176.600 -0.054 0.000 1.104 277 K CA -0.280 55.978 56.287 -0.047 0.000 0.925 277 K CB 0.209 32.669 32.500 -0.066 0.000 1.261 277 K HN 0.766 8.899 8.250 -0.194 0.000 0.445 278 L N 6.477 127.737 121.223 0.062 0.000 2.305 278 L HA 0.236 nan 4.340 nan 0.000 0.284 278 L C -0.232 176.726 176.870 0.147 0.000 1.013 278 L CA -1.042 53.782 54.840 -0.026 0.000 0.819 278 L CB 1.863 43.669 42.059 -0.422 0.000 1.227 278 L HN 0.661 9.059 8.230 0.279 0.000 0.417 279 G N 3.492 112.348 108.800 0.095 0.000 2.352 279 G HA2 -0.452 nan 3.960 nan 0.000 0.283 279 G HA3 -0.452 nan 3.960 nan 0.000 0.283 279 G C 1.343 176.313 174.900 0.117 0.000 0.946 279 G CA 0.263 45.434 45.100 0.117 0.000 1.317 279 G HN 0.851 9.197 8.290 0.060 -0.020 0.478 280 G N 0.651 109.500 108.800 0.080 0.000 2.451 280 G HA2 -0.542 nan 3.960 nan 0.000 0.253 280 G HA3 -0.542 nan 3.960 nan 0.000 0.253 280 G C -0.531 174.395 174.900 0.044 0.000 1.033 280 G CA 0.654 45.786 45.100 0.054 0.000 0.633 280 G HN 0.351 8.988 8.290 0.071 -0.305 0.537 281 K N 2.123 122.571 120.400 0.080 0.000 2.118 281 K HA 0.198 nan 4.320 nan 0.000 0.254 281 K C -1.127 175.440 176.600 -0.055 0.000 0.961 281 K CA -1.267 55.006 56.287 -0.022 0.000 0.876 281 K CB 1.800 34.244 32.500 -0.093 0.000 1.077 281 K HN -0.333 7.902 8.250 0.158 0.110 0.440 282 G N -0.327 108.354 108.800 -0.199 0.000 2.332 282 G HA2 0.327 nan 3.960 nan 0.000 0.310 282 G HA3 0.327 nan 3.960 nan 0.000 0.310 282 G C -1.327 173.353 174.900 -0.367 0.000 1.123 282 G CA -0.784 44.227 45.100 -0.149 0.000 0.873 282 G HN 0.136 8.305 8.290 -0.202 0.000 0.460 283 Y N 3.154 123.382 120.300 -0.120 0.000 2.402 283 Y HA 0.067 nan 4.550 nan 0.000 0.332 283 Y C -0.743 175.178 175.900 0.035 0.000 0.960 283 Y CA -1.508 56.500 58.100 -0.153 0.000 1.228 283 Y CB 1.909 40.138 38.460 -0.385 0.000 1.120 283 Y HN 0.822 9.083 8.280 0.175 0.124 0.491 284 K N 5.237 125.792 120.400 0.258 0.000 2.276 284 K HA 0.546 nan 4.320 nan 0.000 0.283 284 K C -1.336 175.480 176.600 0.360 0.000 1.044 284 K CA -0.384 56.056 56.287 0.255 0.000 0.944 284 K CB 1.300 33.902 32.500 0.171 0.000 1.012 284 K HN 0.209 8.618 8.250 0.264 0.000 0.472 285 L N 6.876 128.290 121.223 0.320 0.000 2.343 285 L HA 0.474 nan 4.340 nan 0.000 0.278 285 L C -1.375 175.712 176.870 0.361 0.000 0.996 285 L CA -1.754 53.307 54.840 0.368 0.000 0.831 285 L CB 1.538 43.856 42.059 0.432 0.000 1.232 285 L HN 1.026 9.415 8.230 0.266 0.000 0.413 286 S N 3.631 119.481 115.700 0.250 0.000 2.603 286 S HA 0.422 nan 4.470 nan 0.000 0.268 286 S C -0.658 174.005 174.600 0.104 0.000 1.317 286 S CA -2.595 55.711 58.200 0.176 0.000 1.012 286 S CB 0.390 63.635 63.200 0.075 0.000 0.926 286 S HN -0.140 8.547 8.310 0.196 -0.260 0.539 287 P HA -0.190 nan 4.420 nan 0.000 0.218 287 P C 0.865 177.858 177.300 -0.511 0.000 1.148 287 P CA 2.700 65.430 63.100 -0.618 0.000 0.822 287 P CB 0.040 31.585 31.700 -0.257 0.000 0.784 288 E N -2.309 117.769 120.200 -0.203 0.000 2.153 288 E HA -0.240 nan 4.350 nan 0.000 0.194 288 E C 1.802 178.340 176.600 -0.104 0.000 0.988 288 E CA 3.294 59.616 56.400 -0.131 0.000 0.811 288 E CB -1.126 28.536 29.700 -0.063 0.000 0.746 288 E HN 0.262 8.536 8.360 -0.120 0.014 0.466 289 D N -0.994 119.375 120.400 -0.052 0.000 2.183 289 D HA -0.116 nan 4.640 nan 0.000 0.203 289 D C 1.234 177.587 176.300 0.088 0.000 0.969 289 D CA 2.700 56.721 54.000 0.036 0.000 0.842 289 D CB 0.438 41.308 40.800 0.117 0.000 0.957 289 D HN -0.422 7.789 8.370 -0.036 0.137 0.484 290 Y N -6.148 114.211 120.300 0.098 0.000 2.555 290 Y HA 0.330 nan 4.550 nan 0.000 0.259 290 Y C -1.369 174.596 175.900 0.108 0.000 1.179 290 Y CA -1.893 56.267 58.100 0.100 0.000 1.230 290 Y CB -0.008 38.593 38.460 0.235 0.000 1.146 290 Y HN -0.529 7.548 8.280 -0.181 0.094 0.526 291 T N 2.920 117.376 114.554 -0.163 0.000 2.829 291 T HA 0.436 nan 4.350 nan 0.000 0.282 291 T C -0.696 173.996 174.700 -0.012 0.000 0.990 291 T CA 0.425 62.471 62.100 -0.090 0.000 1.028 291 T CB 1.202 69.959 68.868 -0.184 0.000 0.951 291 T HN -0.672 7.382 8.240 -0.218 0.055 0.460 292 L N 5.890 127.132 121.223 0.031 0.000 2.322 292 L HA 0.393 nan 4.340 nan 0.000 0.279 292 L C -0.904 175.980 176.870 0.023 0.000 1.036 292 L CA -1.023 53.835 54.840 0.030 0.000 0.807 292 L CB 1.906 43.994 42.059 0.048 0.000 1.226 292 L HN 1.071 9.224 8.230 0.056 0.110 0.433 293 K N 2.293 122.703 120.400 0.016 0.000 2.483 293 K HA 0.409 nan 4.320 nan 0.000 0.256 293 K C -1.087 175.524 176.600 0.019 0.000 0.961 293 K CA -0.639 55.657 56.287 0.015 0.000 0.873 293 K CB 1.223 33.726 32.500 0.006 0.000 1.107 293 K HN 0.215 8.474 8.250 0.015 0.000 0.432 294 V N 7.767 127.695 119.914 0.023 0.000 2.275 294 V HA 0.243 nan 4.120 nan 0.000 0.272 294 V C -0.523 175.583 176.094 0.020 0.000 1.028 294 V CA -1.302 61.013 62.300 0.024 0.000 0.810 294 V CB 0.079 31.920 31.823 0.031 0.000 1.043 294 V HN 0.958 9.163 8.190 0.025 0.000 0.453 295 S N 8.168 123.878 115.700 0.016 0.000 2.580 295 S HA 0.411 nan 4.470 nan 0.000 0.274 295 S C -1.096 173.512 174.600 0.013 0.000 1.329 295 S CA 0.635 58.843 58.200 0.013 0.000 1.036 295 S CB 0.672 63.878 63.200 0.010 0.000 0.919 295 S HN 0.419 8.738 8.310 0.016 0.000 0.515 296 Q N 3.296 123.103 119.800 0.012 0.000 2.280 296 Q HA 0.102 nan 4.340 nan 0.000 0.259 296 Q C -0.917 175.088 176.000 0.009 0.000 0.964 296 Q CA 0.425 56.235 55.803 0.011 0.000 0.844 296 Q CB 2.424 31.170 28.738 0.013 0.000 1.334 296 Q HN 0.862 9.021 8.270 0.011 0.117 0.423 297 A N 5.802 128.626 122.820 0.007 0.000 2.774 297 A HA -0.343 nan 4.320 nan 0.000 0.290 297 A C -0.113 177.474 177.584 0.006 0.000 1.484 297 A CA 1.122 53.163 52.037 0.006 0.000 0.863 297 A CB -1.464 17.539 19.000 0.006 0.000 0.989 297 A HN 0.938 9.092 8.150 0.007 0.000 0.554 298 G N -4.486 104.318 108.800 0.006 0.000 2.376 298 G HA2 -0.321 nan 3.960 nan 0.000 0.208 298 G HA3 -0.321 nan 3.960 nan 0.000 0.208 298 G C -0.568 174.336 174.900 0.006 0.000 1.032 298 G CA -0.385 44.718 45.100 0.005 0.000 0.641 298 G HN -0.115 8.136 8.290 0.006 0.043 0.503 299 K N 4.290 124.694 120.400 0.007 0.000 2.172 299 K HA 0.280 nan 4.320 nan 0.000 0.276 299 K C -1.181 175.425 176.600 0.009 0.000 1.013 299 K CA -0.868 55.423 56.287 0.008 0.000 0.913 299 K CB 1.488 33.992 32.500 0.008 0.000 1.055 299 K HN -0.342 7.851 8.250 0.007 0.061 0.461 300 T N 5.421 119.981 114.554 0.010 0.000 2.859 300 T HA 0.357 nan 4.350 nan 0.000 0.281 300 T C -0.814 173.894 174.700 0.014 0.000 1.005 300 T CA -0.408 61.699 62.100 0.012 0.000 1.025 300 T CB 1.118 69.992 68.868 0.009 0.000 0.977 300 T HN 0.218 8.464 8.240 0.009 0.000 0.458 301 L N 5.699 126.932 121.223 0.018 0.000 2.313 301 L HA 0.391 nan 4.340 nan 0.000 0.283 301 L C -1.326 175.560 176.870 0.027 0.000 1.013 301 L CA -1.016 53.838 54.840 0.023 0.000 0.816 301 L CB 2.565 44.639 42.059 0.025 0.000 1.236 301 L HN 0.300 8.427 8.230 0.019 0.114 0.419 302 c N 3.738 122.355 118.600 0.028 0.000 2.329 302 c HA 0.875 nan 4.570 nan 0.000 0.329 302 c C -1.120 173.001 174.090 0.051 0.000 1.275 302 c CA -0.990 55.358 56.329 0.031 0.000 1.726 302 c CB -0.380 42.142 42.510 0.020 0.000 2.291 302 c HN 0.811 9.057 8.230 0.027 0.000 0.514 303 L N -0.445 120.817 121.223 0.065 0.000 2.376 303 L HA 0.769 nan 4.340 nan 0.000 0.258 303 L C -1.829 175.120 176.870 0.132 0.000 1.013 303 L CA -2.079 52.821 54.840 0.101 0.000 0.822 303 L CB 2.915 45.034 42.059 0.100 0.000 1.388 303 L HN 1.025 9.172 8.230 0.055 0.115 0.413 304 S N -0.327 115.485 115.700 0.186 0.000 2.544 304 S HA -0.197 nan 4.470 nan 0.000 0.290 304 S C 1.184 175.918 174.600 0.224 0.000 1.276 304 S CA 0.780 59.133 58.200 0.255 0.000 1.075 304 S CB 0.534 63.878 63.200 0.240 0.000 0.849 304 S HN -0.200 8.228 8.310 0.197 0.000 0.494 305 G N 5.280 114.250 108.800 0.285 0.000 2.551 305 G HA2 0.144 nan 3.960 nan 0.000 0.216 305 G HA3 0.144 nan 3.960 nan 0.000 0.216 305 G C -0.709 174.226 174.900 0.059 0.000 1.137 305 G CA 0.170 45.358 45.100 0.147 0.000 0.798 305 G HN 0.506 9.060 8.290 0.439 0.000 0.536 306 F N 0.772 120.770 119.950 0.080 0.000 2.389 306 F HA 0.294 nan 4.527 nan 0.000 0.337 306 F C -0.943 174.812 175.800 -0.074 0.000 1.112 306 F CA 1.097 59.088 58.000 -0.015 0.000 1.192 306 F CB 1.641 40.590 39.000 -0.086 0.000 1.185 306 F HN -0.944 7.597 8.300 0.477 0.044 0.552 307 M N 1.968 121.619 119.600 0.085 0.000 2.414 307 M HA 0.378 nan 4.480 nan 0.000 0.287 307 M C -2.249 173.988 176.300 -0.106 0.000 1.181 307 M CA -0.258 55.024 55.300 -0.030 0.000 0.933 307 M CB 4.742 37.337 32.600 -0.008 0.000 1.732 307 M HN 0.775 9.027 8.290 0.093 0.094 0.486 308 G N 1.950 110.667 108.800 -0.138 0.000 2.320 308 G HA2 0.362 nan 3.960 nan 0.000 0.300 308 G HA3 0.362 nan 3.960 nan 0.000 0.300 308 G C -1.888 172.937 174.900 -0.126 0.000 1.126 308 G CA -0.521 44.474 45.100 -0.174 0.000 0.896 308 G HN 0.169 8.380 8.290 -0.132 0.000 0.436 309 M N 5.713 125.218 119.600 -0.159 0.000 2.238 309 M HA 0.194 nan 4.480 nan 0.000 0.278 309 M C -2.227 173.990 176.300 -0.138 0.000 1.040 309 M CA -0.580 54.651 55.300 -0.114 0.000 0.969 309 M CB 4.213 36.761 32.600 -0.087 0.000 1.694 309 M HN 0.080 8.233 8.290 -0.227 0.000 0.472 310 D N 6.085 126.422 120.400 -0.105 0.000 2.312 310 D HA 0.213 nan 4.640 nan 0.000 0.252 310 D C -0.931 175.322 176.300 -0.079 0.000 1.150 310 D CA 0.392 54.331 54.000 -0.101 0.000 0.870 310 D CB 0.535 41.290 40.800 -0.075 0.000 1.153 310 D HN 0.195 8.517 8.370 -0.080 0.000 0.457 311 I N 5.080 125.599 120.570 -0.085 0.000 2.328 311 I HA 0.252 nan 4.170 nan 0.000 0.287 311 I C -1.926 174.169 176.117 -0.037 0.000 1.012 311 I CA -3.002 58.263 61.300 -0.060 0.000 1.195 311 I CB 1.033 38.986 38.000 -0.078 0.000 1.350 311 I HN -0.041 8.105 8.210 -0.106 0.000 0.464 312 P HA 0.137 nan 4.420 nan 0.000 0.266 312 P C -2.420 174.882 177.300 0.003 0.000 1.193 312 P CA -0.781 62.314 63.100 -0.007 0.000 0.770 312 P CB -0.366 31.334 31.700 -0.000 0.000 0.836 313 P HA 0.232 nan 4.420 nan 0.000 0.276 313 P C -1.324 175.986 177.300 0.017 0.000 1.244 313 P CA -1.153 61.954 63.100 0.012 0.000 0.801 313 P CB -0.649 31.055 31.700 0.007 0.000 1.006 314 P HA 0.005 nan 4.420 nan 0.000 0.222 314 P C -0.099 177.224 177.300 0.039 0.000 1.153 314 P CA 1.167 64.282 63.100 0.025 0.000 0.798 314 P CB 0.411 32.124 31.700 0.020 0.000 0.796 315 S N -0.387 115.347 115.700 0.057 0.000 2.392 315 S HA -0.237 nan 4.470 nan 0.000 0.232 315 S C 0.655 175.287 174.600 0.054 0.000 1.041 315 S CA 1.422 59.681 58.200 0.098 0.000 1.026 315 S CB -0.218 63.067 63.200 0.143 0.000 0.845 315 S HN -0.137 8.205 8.310 0.053 0.000 0.465 316 G N 0.529 109.342 108.800 0.022 0.000 2.735 316 G HA2 0.289 nan 3.960 nan 0.000 0.301 316 G HA3 0.289 nan 3.960 nan 0.000 0.301 316 G C -2.757 172.145 174.900 0.002 0.000 1.279 316 G CA -2.519 42.577 45.100 -0.005 0.000 1.019 316 G HN -0.739 7.459 8.290 0.024 0.106 0.497 317 P HA -0.018 nan 4.420 nan 0.000 0.271 317 P C -1.871 175.427 177.300 -0.004 0.000 1.216 317 P CA 0.327 63.413 63.100 -0.022 0.000 0.776 317 P CB 0.758 32.447 31.700 -0.018 0.000 0.881 318 L N 1.344 122.545 121.223 -0.037 0.000 2.472 318 L HA 0.438 nan 4.340 nan 0.000 0.260 318 L C -0.958 175.903 176.870 -0.016 0.000 0.963 318 L CA -0.682 54.157 54.840 -0.002 0.000 0.829 318 L CB 4.150 46.164 42.059 -0.074 0.000 1.348 318 L HN -0.030 8.147 8.230 -0.088 0.000 0.408 319 W N 0.264 121.495 121.300 -0.115 0.000 2.448 319 W HA 0.388 nan 4.660 nan 0.000 0.339 319 W C -1.061 175.381 176.519 -0.128 0.000 1.124 319 W CA -0.983 56.294 57.345 -0.114 0.000 1.262 319 W CB 2.622 32.005 29.460 -0.129 0.000 1.251 319 W HN 0.368 8.723 8.180 0.292 0.000 0.597 320 I N 0.135 120.776 120.570 0.118 0.000 2.465 320 I HA 0.607 nan 4.170 nan 0.000 0.291 320 I C -1.140 174.986 176.117 0.015 0.000 1.014 320 I CA -0.935 60.380 61.300 0.025 0.000 1.093 320 I CB 2.600 40.581 38.000 -0.032 0.000 1.267 320 I HN 0.422 8.716 8.210 0.140 0.000 0.431 321 L N 6.246 127.467 121.223 -0.004 0.000 2.301 321 L HA 0.525 nan 4.340 nan 0.000 0.278 321 L C -0.873 176.032 176.870 0.057 0.000 1.022 321 L CA -1.276 53.545 54.840 -0.032 0.000 0.854 321 L CB -0.329 41.650 42.059 -0.135 0.000 1.226 321 L HN 0.676 8.919 8.230 0.022 0.000 0.429 322 G N 1.660 110.475 108.800 0.025 0.000 2.695 322 G HA2 0.364 nan 3.960 nan 0.000 0.213 322 G HA3 0.364 nan 3.960 nan 0.000 0.213 322 G C -0.164 174.759 174.900 0.039 0.000 1.406 322 G CA -1.222 43.891 45.100 0.021 0.000 1.049 322 G HN -0.314 7.962 8.290 -0.022 0.000 0.573 323 D N 1.423 121.820 120.400 -0.005 0.000 2.149 323 D HA -0.341 nan 4.640 nan 0.000 0.194 323 D C 2.941 179.248 176.300 0.011 0.000 1.001 323 D CA 3.217 57.209 54.000 -0.013 0.000 0.849 323 D CB -0.339 40.445 40.800 -0.027 0.000 0.939 323 D HN -0.057 8.182 8.370 -0.023 0.118 0.449 324 V N -1.031 118.894 119.914 0.017 0.000 2.370 324 V HA -0.336 nan 4.120 nan 0.000 0.252 324 V C 1.403 177.570 176.094 0.123 0.000 1.068 324 V CA 3.320 65.644 62.300 0.040 0.000 1.061 324 V CB -0.512 31.295 31.823 -0.027 0.000 0.656 324 V HN -0.523 7.653 8.190 -0.004 0.011 0.455 325 F N -0.962 118.970 119.950 -0.029 0.000 2.387 325 F HA 0.028 nan 4.527 nan 0.000 0.278 325 F C 1.240 177.095 175.800 0.092 0.000 1.010 325 F CA 1.584 59.599 58.000 0.024 0.000 1.236 325 F CB 2.404 41.341 39.000 -0.105 0.000 1.137 325 F HN -0.518 7.758 8.300 0.185 0.135 0.604 326 I N -1.350 119.208 120.570 -0.021 0.000 2.502 326 I HA -0.599 nan 4.170 nan 0.000 0.258 326 I C 2.186 178.240 176.117 -0.105 0.000 1.172 326 I CA 3.297 64.546 61.300 -0.084 0.000 1.430 326 I CB -0.704 37.306 38.000 0.018 0.000 1.086 326 I HN 0.187 8.513 8.210 0.195 0.000 0.440 327 G N -2.332 106.412 108.800 -0.094 0.000 2.403 327 G HA2 -0.203 nan 3.960 nan 0.000 0.216 327 G HA3 -0.203 nan 3.960 nan 0.000 0.216 327 G C 0.044 174.833 174.900 -0.186 0.000 1.154 327 G CA 1.344 46.374 45.100 -0.117 0.000 0.784 327 G HN 0.124 8.243 8.290 -0.054 0.138 0.538 328 R N -2.215 118.149 120.500 -0.227 0.000 2.317 328 R HA -0.035 nan 4.340 nan 0.000 0.208 328 R C -1.042 174.837 176.300 -0.703 0.000 0.914 328 R CA 0.802 56.658 56.100 -0.406 0.000 1.060 328 R CB 0.451 30.510 30.300 -0.401 0.000 1.015 328 R HN -0.541 7.626 8.270 -0.171 0.000 0.498 329 Y N -3.112 117.036 120.300 -0.253 0.000 2.322 329 Y HA 0.313 nan 4.550 nan 0.000 0.324 329 Y C -1.708 174.189 175.900 -0.006 0.000 1.027 329 Y CA -2.396 55.606 58.100 -0.164 0.000 1.179 329 Y CB 1.705 39.893 38.460 -0.453 0.000 1.136 329 Y HN -0.907 7.078 8.280 -0.214 0.166 0.449 330 Y N 7.387 127.746 120.300 0.098 0.000 2.804 330 Y HA -0.215 nan 4.550 nan 0.000 0.338 330 Y C -1.477 174.469 175.900 0.077 0.000 1.252 330 Y CA 1.479 59.650 58.100 0.117 0.000 1.576 330 Y CB -0.018 38.574 38.460 0.220 0.000 1.223 330 Y HN 0.137 8.616 8.280 0.331 0.000 0.536 331 T N 8.788 123.132 114.554 -0.350 0.000 2.895 331 T HA 0.532 nan 4.350 nan 0.000 0.283 331 T C -1.711 172.554 174.700 -0.725 0.000 1.014 331 T CA -0.670 61.130 62.100 -0.500 0.000 1.037 331 T CB 2.134 70.840 68.868 -0.270 0.000 1.006 331 T HN -0.296 7.784 8.240 -0.266 0.000 0.468 332 V N 2.102 121.487 119.914 -0.882 0.000 2.656 332 V HA 0.814 nan 4.120 nan 0.000 0.307 332 V C -1.449 174.053 176.094 -0.987 0.000 1.051 332 V CA -1.170 60.726 62.300 -0.674 0.000 0.893 332 V CB 2.962 34.561 31.823 -0.374 0.000 0.999 332 V HN 0.399 7.942 8.190 -1.078 0.000 0.426 333 F N 4.560 123.933 119.950 -0.960 0.000 2.382 333 F HA 0.403 nan 4.527 nan 0.000 0.361 333 F C -1.492 173.781 175.800 -0.878 0.000 1.109 333 F CA -1.897 55.303 58.000 -1.332 0.000 1.031 333 F CB 1.397 38.962 39.000 -2.392 0.000 1.234 333 F HN 0.920 8.833 8.300 -0.645 0.000 0.445 334 D N 4.547 124.814 120.400 -0.222 0.000 2.380 334 D HA 0.194 nan 4.640 nan 0.000 0.230 334 D C 0.535 176.989 176.300 0.257 0.000 1.154 334 D CA -0.823 53.177 54.000 -0.000 0.000 0.859 334 D CB 1.249 42.011 40.800 -0.063 0.000 1.045 334 D HN 0.473 8.730 8.370 -0.188 0.000 0.495 335 R N 5.178 125.855 120.500 0.294 0.000 2.275 335 R HA -0.028 nan 4.340 nan 0.000 0.199 335 R C 0.906 177.336 176.300 0.217 0.000 0.989 335 R CA 0.706 57.010 56.100 0.338 0.000 1.016 335 R CB -0.273 30.254 30.300 0.379 0.000 0.918 335 R HN 0.410 8.818 8.270 0.230 0.000 0.473 336 D N -1.584 118.912 120.400 0.161 0.000 2.123 336 D HA -0.035 nan 4.640 nan 0.000 0.200 336 D C 0.962 177.307 176.300 0.075 0.000 0.976 336 D CA 2.228 56.290 54.000 0.102 0.000 0.831 336 D CB 0.540 41.380 40.800 0.066 0.000 0.974 336 D HN -0.515 8.006 8.370 0.157 -0.056 0.469 337 N N -2.764 115.972 118.700 0.060 0.000 2.238 337 N HA 0.142 nan 4.740 nan 0.000 0.235 337 N C -1.477 174.078 175.510 0.076 0.000 1.209 337 N CA -0.606 52.464 53.050 0.034 0.000 0.879 337 N CB 1.333 39.796 38.487 -0.040 0.000 1.136 337 N HN -0.093 8.648 8.380 0.068 -0.320 0.517 338 N N -1.444 117.353 118.700 0.162 0.000 2.652 338 N HA -0.465 nan 4.740 nan 0.000 0.281 338 N C -1.937 173.709 175.510 0.226 0.000 1.084 338 N CA 1.393 54.593 53.050 0.250 0.000 0.775 338 N CB -1.546 37.048 38.487 0.178 0.000 0.923 338 N HN 0.232 8.548 8.380 0.178 0.171 0.558 339 R N -6.977 113.682 120.500 0.266 0.000 2.734 339 R HA 0.783 nan 4.340 nan 0.000 0.271 339 R C -2.332 174.045 176.300 0.128 0.000 1.021 339 R CA -1.356 54.849 56.100 0.176 0.000 0.893 339 R CB 3.944 34.280 30.300 0.060 0.000 1.244 339 R HN -0.486 7.978 8.270 0.324 0.000 0.464 340 V N -1.172 118.745 119.914 0.005 0.000 2.628 340 V HA 0.734 nan 4.120 nan 0.000 0.306 340 V C -1.422 174.421 176.094 -0.419 0.000 1.045 340 V CA -2.087 59.973 62.300 -0.400 0.000 0.905 340 V CB 2.874 34.374 31.823 -0.538 0.000 0.997 340 V HN 0.388 8.612 8.190 0.056 0.000 0.436 341 G N 2.320 110.683 108.800 -0.729 0.000 2.542 341 G HA2 0.906 nan 3.960 nan 0.000 0.311 341 G HA3 0.906 nan 3.960 nan 0.000 0.311 341 G C -2.892 171.385 174.900 -1.039 0.000 1.298 341 G CA -1.378 43.169 45.100 -0.921 0.000 0.973 341 G HN 0.032 7.792 8.290 -0.883 0.000 0.487 342 F N 0.914 120.645 119.950 -0.365 0.000 2.577 342 F HA 0.872 nan 4.527 nan 0.000 0.318 342 F C -1.869 173.920 175.800 -0.019 0.000 1.065 342 F CA -1.904 55.997 58.000 -0.164 0.000 0.929 342 F CB 4.763 43.686 39.000 -0.129 0.000 1.237 342 F HN 0.754 8.761 8.300 -0.312 0.106 0.468 343 A N -0.509 122.520 122.820 0.349 0.000 2.577 343 A HA 0.254 nan 4.320 nan 0.000 0.297 343 A C -2.755 175.073 177.584 0.406 0.000 1.060 343 A CA -0.501 51.723 52.037 0.312 0.000 0.697 343 A CB 3.285 22.346 19.000 0.102 0.000 1.281 343 A HN 0.052 8.457 8.150 0.425 0.000 0.402 344 E N 0.858 121.258 120.200 0.334 0.000 2.465 344 E HA -0.187 nan 4.350 nan 0.000 0.260 344 E C -0.627 176.071 176.600 0.163 0.000 0.980 344 E CA -0.500 55.988 56.400 0.146 0.000 0.927 344 E CB 0.857 30.608 29.700 0.084 0.000 0.934 344 E HN 0.496 9.039 8.360 0.305 0.000 0.459 345 A N 5.950 128.799 122.820 0.049 0.000 2.450 345 A HA 0.071 nan 4.320 nan 0.000 0.255 345 A C -0.816 176.862 177.584 0.158 0.000 1.096 345 A CA -0.755 51.370 52.037 0.147 0.000 0.778 345 A CB 0.556 19.524 19.000 -0.053 0.000 1.031 345 A HN -0.210 7.854 8.150 -0.142 0.000 0.494 346 A N 0.000 122.998 122.820 0.297 0.000 2.254 346 A HA 0.000 nan 4.320 nan 0.000 0.244 346 A CA 0.000 52.154 52.037 0.196 0.000 0.836 346 A CB 0.000 19.072 19.000 0.120 0.000 0.831 346 A HN 0.000 8.281 8.150 0.436 0.130 0.486