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 1dvk_1_B DATA FIRST_RESID 79 DATA SEQUENCE MRIQEAIAQD KTISVIIDPS QIGSTEGKPL LSMKCNLYIH EILSRWKASL DATA SEQUENCE EAYHPELFLD TKKALFPLLL QLRRNQLAPD LLISLATVLY HLQQPKEINL DATA SEQUENCE AVQSYMKLSI GNVAWPIGVT XXXXXXXXXX XXXXXXXXXA NIMIDERTRL DATA SEQUENCE WITSIKRLIT FEEWYTSNH 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 79 M HA 0.000 nan 4.480 nan 0.000 0.227 79 M C 0.000 176.300 176.300 -0.001 0.000 1.140 79 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 79 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 80 R N 1.726 122.225 120.500 -0.001 0.000 2.674 80 R HA 0.400 4.740 4.340 -0.001 0.000 0.270 80 R C 0.438 176.737 176.300 -0.003 0.000 1.492 80 R CA -0.174 55.925 56.100 -0.002 0.000 1.624 80 R CB 0.331 30.630 30.300 -0.002 0.000 1.307 80 R HN 0.973 nan 8.270 nan 0.000 0.683 81 I N 0.644 121.213 120.570 -0.003 0.000 2.252 81 I HA -0.320 3.850 4.170 -0.001 0.000 0.245 81 I C 2.009 178.124 176.117 -0.004 0.000 1.102 81 I CA 1.565 62.863 61.300 -0.003 0.000 1.385 81 I CB 0.402 38.401 38.000 -0.002 0.000 1.064 81 I HN 0.251 nan 8.210 nan 0.000 0.414 82 Q N 0.973 120.770 119.800 -0.005 0.000 2.135 82 Q HA -0.260 4.080 4.340 -0.001 0.000 0.204 82 Q C 2.016 178.011 176.000 -0.008 0.000 0.981 82 Q CA 1.784 57.583 55.803 -0.007 0.000 0.856 82 Q CB -0.151 28.583 28.738 -0.007 0.000 0.902 82 Q HN 0.465 nan 8.270 nan 0.000 0.425 83 E N -0.853 119.343 120.200 -0.007 0.000 2.208 83 E HA -0.059 4.291 4.350 -0.001 0.000 0.193 83 E C 1.687 178.282 176.600 -0.008 0.000 0.988 83 E CA 0.919 57.315 56.400 -0.007 0.000 0.828 83 E CB -0.160 29.537 29.700 -0.006 0.000 0.763 83 E HN 0.444 nan 8.360 nan 0.000 0.478 84 A N 1.039 123.856 122.820 -0.006 0.000 1.897 84 A HA -0.092 4.228 4.320 -0.001 0.000 0.215 84 A C 2.280 179.859 177.584 -0.007 0.000 1.181 84 A CA 0.761 52.794 52.037 -0.006 0.000 0.620 84 A CB -0.504 18.493 19.000 -0.005 0.000 0.821 84 A HN 0.149 nan 8.150 nan 0.000 0.443 85 I N -0.045 120.520 120.570 -0.007 0.000 2.179 85 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 85 I C 2.923 179.034 176.117 -0.009 0.000 1.088 85 I CA 1.119 62.415 61.300 -0.007 0.000 1.357 85 I CB -0.385 37.610 38.000 -0.007 0.000 1.051 85 I HN 0.345 nan 8.210 nan 0.000 0.409 86 A N -0.159 122.655 122.820 -0.011 0.000 2.024 86 A HA -0.237 4.083 4.320 -0.001 0.000 0.220 86 A C 2.090 179.664 177.584 -0.018 0.000 1.164 86 A CA 1.671 53.699 52.037 -0.015 0.000 0.643 86 A CB -0.368 18.622 19.000 -0.016 0.000 0.806 86 A HN 0.416 nan 8.150 nan 0.000 0.451 87 Q N -0.400 119.390 119.800 -0.015 0.000 2.319 87 Q HA 0.108 4.448 4.340 -0.001 0.000 0.209 87 Q C -0.135 175.857 176.000 -0.013 0.000 0.884 87 Q CA 0.032 55.826 55.803 -0.016 0.000 0.938 87 Q CB 0.292 29.022 28.738 -0.014 0.000 1.098 87 Q HN 0.528 nan 8.270 nan 0.000 0.517 88 D N 0.772 121.166 120.400 -0.010 0.000 2.349 88 D HA -0.020 4.620 4.640 -0.001 0.000 0.266 88 D C 0.091 176.387 176.300 -0.008 0.000 1.293 88 D CA 0.302 54.297 54.000 -0.008 0.000 0.926 88 D CB 0.675 41.472 40.800 -0.006 0.000 1.090 88 D HN 0.050 nan 8.370 nan 0.000 0.502 89 K N 1.411 121.807 120.400 -0.007 0.000 2.487 89 K HA -0.017 4.303 4.320 -0.001 0.000 0.192 89 K C 1.464 178.062 176.600 -0.003 0.000 1.027 89 K CA 0.478 56.761 56.287 -0.006 0.000 1.054 89 K CB 0.230 32.726 32.500 -0.007 0.000 0.824 89 K HN 0.425 nan 8.250 nan 0.000 0.510 90 T N -1.479 113.074 114.554 -0.003 0.000 3.129 90 T HA 0.203 4.553 4.350 -0.001 0.000 0.251 90 T C 0.608 175.307 174.700 -0.001 0.000 1.117 90 T CA -0.148 61.951 62.100 -0.002 0.000 1.034 90 T CB -0.266 68.600 68.868 -0.002 0.000 0.968 90 T HN -0.028 nan 8.240 nan 0.000 0.526 91 I N 3.209 123.779 120.570 -0.000 0.000 2.315 91 I HA 0.348 4.518 4.170 -0.001 0.000 0.291 91 I C 0.718 176.838 176.117 0.005 0.000 1.006 91 I CA -0.808 60.493 61.300 0.001 0.000 1.265 91 I CB 1.390 39.391 38.000 0.001 0.000 1.387 91 I HN 0.249 nan 8.210 nan 0.000 0.475 92 S N 5.156 120.859 115.700 0.004 0.000 2.694 92 S HA 0.312 4.781 4.470 -0.001 0.000 0.278 92 S C 0.978 175.585 174.600 0.012 0.000 1.152 92 S CA -0.475 57.729 58.200 0.008 0.000 1.010 92 S CB 1.666 64.865 63.200 -0.000 0.000 1.104 92 S HN 0.529 nan 8.310 nan 0.000 0.547 93 V N -1.492 118.433 119.914 0.018 0.000 3.541 93 V HA 0.391 4.511 4.120 -0.001 0.000 0.267 93 V C 0.665 176.707 176.094 -0.088 0.000 1.213 93 V CA 0.005 62.321 62.300 0.025 0.000 1.149 93 V CB -1.225 30.666 31.823 0.115 0.000 0.822 93 V HN 0.666 nan 8.190 nan 0.000 0.462 94 I N 1.869 122.390 120.570 -0.081 0.000 2.533 94 I HA 0.216 4.385 4.170 -0.001 0.000 0.284 94 I C -0.049 176.026 176.117 -0.069 0.000 1.109 94 I CA 0.289 61.525 61.300 -0.106 0.000 1.412 94 I CB 0.613 38.578 38.000 -0.058 0.000 1.396 94 I HN 0.152 nan 8.210 nan 0.000 0.543 95 I N 5.906 126.435 120.570 -0.068 0.000 2.336 95 I HA 0.146 4.316 4.170 -0.001 0.000 0.292 95 I C 0.092 176.223 176.117 0.024 0.000 0.991 95 I CA -0.377 60.919 61.300 -0.007 0.000 1.227 95 I CB 1.146 39.162 38.000 0.027 0.000 1.366 95 I HN 0.520 nan 8.210 nan 0.000 0.466 96 D N 9.553 129.935 120.400 -0.031 0.000 2.347 96 D HA 0.179 4.819 4.640 -0.001 0.000 0.235 96 D C -1.490 174.707 176.300 -0.173 0.000 1.149 96 D CA -2.079 51.878 54.000 -0.071 0.000 0.850 96 D CB 1.892 42.663 40.800 -0.048 0.000 1.061 96 D HN 0.264 nan 8.370 nan 0.000 0.487 97 P HA -0.186 nan 4.420 nan 0.000 0.219 97 P C 1.234 178.399 177.300 -0.226 0.000 1.146 97 P CA 0.883 63.671 63.100 -0.520 0.000 0.808 97 P CB 0.131 31.238 31.700 -0.988 0.000 0.779 98 S N -0.948 114.662 115.700 -0.150 0.000 2.469 98 S HA -0.134 4.336 4.470 -0.001 0.000 0.238 98 S C 1.916 176.496 174.600 -0.033 0.000 0.998 98 S CA 0.735 58.892 58.200 -0.071 0.000 0.957 98 S CB -0.849 62.318 63.200 -0.054 0.000 0.764 98 S HN 0.102 nan 8.310 nan 0.000 0.514 99 Q N 0.523 120.297 119.800 -0.043 0.000 2.425 99 Q HA 0.353 4.692 4.340 -0.001 0.000 0.204 99 Q C 0.341 176.344 176.000 0.005 0.000 0.933 99 Q CA 0.084 55.878 55.803 -0.015 0.000 0.939 99 Q CB -0.063 28.661 28.738 -0.023 0.000 1.044 99 Q HN 0.651 nan 8.270 nan 0.000 0.513 100 I N 0.630 121.203 120.570 0.005 0.000 2.505 100 I HA 0.093 4.263 4.170 -0.001 0.000 0.287 100 I C 1.166 177.381 176.117 0.164 0.000 1.104 100 I CA 0.639 61.958 61.300 0.031 0.000 1.387 100 I CB 0.460 38.459 38.000 -0.002 0.000 1.404 100 I HN 0.294 nan 8.210 nan 0.000 0.528 101 G N 4.155 113.027 108.800 0.120 0.000 2.307 101 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.210 101 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.210 101 G C 0.521 175.512 174.900 0.153 0.000 1.005 101 G CA 0.061 45.313 45.100 0.254 0.000 0.634 101 G HN 0.616 nan 8.290 nan 0.000 0.496 102 S N 1.730 117.486 115.700 0.094 0.000 2.515 102 S HA 0.409 4.878 4.470 -0.001 0.000 0.285 102 S C 2.052 176.677 174.600 0.041 0.000 1.265 102 S CA 1.298 59.532 58.200 0.057 0.000 1.079 102 S CB 0.782 64.002 63.200 0.033 0.000 0.877 102 S HN 1.239 nan 8.310 nan 0.000 0.493 103 T N 2.510 117.088 114.554 0.040 0.000 2.777 103 T HA -0.174 4.175 4.350 -0.001 0.000 0.266 103 T C 1.499 176.210 174.700 0.018 0.000 1.040 103 T CA 1.307 63.424 62.100 0.029 0.000 1.141 103 T CB -0.536 68.350 68.868 0.029 0.000 0.868 103 T HN 0.881 nan 8.240 nan 0.000 0.444 104 E N 1.465 121.675 120.200 0.016 0.000 2.152 104 E HA 0.054 4.404 4.350 -0.001 0.000 0.192 104 E C 2.307 178.910 176.600 0.006 0.000 0.983 104 E CA 0.920 57.326 56.400 0.010 0.000 0.818 104 E CB -0.754 28.951 29.700 0.008 0.000 0.758 104 E HN 0.582 nan 8.360 nan 0.000 0.467 105 G N 1.275 110.080 108.800 0.008 0.000 2.985 105 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.209 105 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.209 105 G C 1.288 176.189 174.900 0.000 0.000 1.165 105 G CA 0.073 45.175 45.100 0.003 0.000 0.776 105 G HN 0.172 nan 8.290 nan 0.000 0.541 106 K N 1.022 121.423 120.400 0.002 0.000 2.032 106 K HA -0.067 4.253 4.320 -0.001 0.000 0.209 106 K C -0.260 176.335 176.600 -0.008 0.000 1.048 106 K CA 1.269 57.553 56.287 -0.003 0.000 0.927 106 K CB -0.374 32.126 32.500 -0.000 0.000 0.712 106 K HN 0.187 nan 8.250 nan 0.000 0.441 107 P HA -0.178 nan 4.420 nan 0.000 0.215 107 P C 1.290 178.585 177.300 -0.009 0.000 1.157 107 P CA 0.967 64.061 63.100 -0.009 0.000 0.868 107 P CB 0.010 31.706 31.700 -0.006 0.000 0.788 108 L N -0.890 120.328 121.223 -0.007 0.000 2.056 108 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 108 L C 2.119 178.985 176.870 -0.007 0.000 1.078 108 L CA 1.718 56.554 54.840 -0.006 0.000 0.749 108 L CB -1.522 40.534 42.059 -0.005 0.000 0.901 108 L HN -0.138 nan 8.230 nan 0.000 0.433 109 L N -1.098 120.119 121.223 -0.009 0.000 2.083 109 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 109 L C 2.652 179.515 176.870 -0.013 0.000 1.083 109 L CA 2.066 56.900 54.840 -0.010 0.000 0.752 109 L CB -1.021 41.030 42.059 -0.014 0.000 0.899 109 L HN 0.442 nan 8.230 nan 0.000 0.433 110 S N -1.067 114.621 115.700 -0.021 0.000 2.359 110 S HA -0.267 4.203 4.470 -0.001 0.000 0.224 110 S C 2.069 176.652 174.600 -0.029 0.000 1.035 110 S CA 1.891 60.071 58.200 -0.035 0.000 1.018 110 S CB -0.359 62.819 63.200 -0.037 0.000 0.876 110 S HN 0.522 nan 8.310 nan 0.000 0.448 111 M N 1.263 120.853 119.600 -0.016 0.000 2.175 111 M HA 0.087 4.566 4.480 -0.001 0.000 0.264 111 M C 1.764 178.072 176.300 0.013 0.000 1.063 111 M CA 1.588 56.885 55.300 -0.005 0.000 1.119 111 M CB -0.345 32.253 32.600 -0.004 0.000 1.377 111 M HN 0.155 nan 8.290 nan 0.000 0.415 112 K N -1.210 119.200 120.400 0.015 0.000 2.097 112 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 112 K C 2.029 178.671 176.600 0.070 0.000 1.049 112 K CA 1.502 57.810 56.287 0.035 0.000 0.933 112 K CB -0.411 32.099 32.500 0.018 0.000 0.717 112 K HN 0.403 nan 8.250 nan 0.000 0.442 113 C N 0.573 119.901 119.300 0.047 0.000 2.440 113 C HA -0.080 4.379 4.460 -0.001 0.000 0.278 113 C C 2.436 177.443 174.990 0.028 0.000 1.295 113 C CA 0.793 59.848 59.018 0.062 0.000 1.738 113 C CB -1.162 26.577 27.740 -0.002 0.000 1.987 113 C HN 0.592 nan 8.230 nan 0.000 0.492 114 N N 0.678 119.376 118.700 -0.003 0.000 2.084 114 N HA -0.091 4.649 4.740 -0.001 0.000 0.190 114 N C 1.585 177.146 175.510 0.085 0.000 1.030 114 N CA 1.278 54.319 53.050 -0.015 0.000 0.849 114 N CB -0.219 38.270 38.487 0.003 0.000 1.012 114 N HN 0.447 nan 8.380 nan 0.000 0.423 115 L N -0.753 120.539 121.223 0.115 0.000 2.046 115 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 115 L C 2.184 179.167 176.870 0.188 0.000 1.077 115 L CA 1.096 56.024 54.840 0.147 0.000 0.747 115 L CB -0.703 41.413 42.059 0.096 0.000 0.896 115 L HN 0.333 nan 8.230 nan 0.000 0.432 116 Y N 0.730 121.048 120.300 0.029 0.000 2.200 116 Y HA -0.191 4.358 4.550 -0.001 0.000 0.290 116 Y C 2.353 178.266 175.900 0.021 0.000 1.137 116 Y CA 1.052 59.167 58.100 0.025 0.000 1.163 116 Y CB -0.292 38.178 38.460 0.016 0.000 0.988 116 Y HN 0.012 nan 8.280 nan 0.000 0.518 117 I N -0.616 119.875 120.570 -0.131 0.000 2.208 117 I HA -0.369 3.800 4.170 -0.001 0.000 0.245 117 I C 2.408 178.402 176.117 -0.205 0.000 1.097 117 I CA 1.505 62.647 61.300 -0.264 0.000 1.363 117 I CB -0.533 37.317 38.000 -0.249 0.000 1.051 117 I HN 0.290 nan 8.210 nan 0.000 0.413 118 H N 0.194 119.204 119.070 -0.100 0.000 2.387 118 H HA -0.163 4.393 4.556 -0.001 0.000 0.299 118 H C 2.135 177.440 175.328 -0.039 0.000 1.090 118 H CA 1.278 57.278 56.048 -0.081 0.000 1.332 118 H CB -0.057 29.660 29.762 -0.076 0.000 1.386 118 H HN 0.377 nan 8.280 nan 0.000 0.516 119 E N 1.072 121.332 120.200 0.100 0.000 2.106 119 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 119 E C 2.363 178.980 176.600 0.027 0.000 0.984 119 E CA 0.413 56.863 56.400 0.084 0.000 0.806 119 E CB -0.013 29.781 29.700 0.158 0.000 0.750 119 E HN 0.443 nan 8.360 nan 0.000 0.458 120 I N 0.829 121.350 120.570 -0.082 0.000 2.252 120 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 120 I C 2.567 178.707 176.117 0.038 0.000 1.102 120 I CA 0.707 61.979 61.300 -0.048 0.000 1.385 120 I CB -0.231 37.658 38.000 -0.185 0.000 1.064 120 I HN 0.112 nan 8.210 nan 0.000 0.414 121 L N -0.165 121.088 121.223 0.050 0.000 2.083 121 L HA -0.219 4.121 4.340 -0.001 0.000 0.209 121 L C 2.744 179.737 176.870 0.204 0.000 1.083 121 L CA 1.252 56.197 54.840 0.175 0.000 0.752 121 L CB -0.527 41.581 42.059 0.081 0.000 0.899 121 L HN 0.256 nan 8.230 nan 0.000 0.433 122 S N -0.087 115.684 115.700 0.119 0.000 2.368 122 S HA -0.170 4.300 4.470 -0.001 0.000 0.225 122 S C 2.132 176.764 174.600 0.054 0.000 1.030 122 S CA 1.206 59.457 58.200 0.085 0.000 0.999 122 S CB -0.042 63.202 63.200 0.073 0.000 0.844 122 S HN 0.341 nan 8.310 nan 0.000 0.459 123 R N -0.851 119.684 120.500 0.059 0.000 2.115 123 R HA -0.049 4.290 4.340 -0.001 0.000 0.226 123 R C 2.114 178.515 176.300 0.168 0.000 1.100 123 R CA 1.252 57.413 56.100 0.103 0.000 0.980 123 R CB -0.376 29.913 30.300 -0.019 0.000 0.875 123 R HN 0.551 nan 8.270 nan 0.000 0.445 124 W N 2.605 123.616 121.300 -0.483 0.000 2.355 124 W HA -0.168 4.492 4.660 -0.000 0.000 0.309 124 W C 1.825 178.056 176.519 -0.480 0.000 1.206 124 W CA 1.170 57.983 57.345 -0.886 0.000 1.284 124 W CB -0.480 28.356 29.460 -1.040 0.000 1.145 124 W HN -0.065 nan 8.180 nan 0.000 0.502 125 K N 0.371 120.525 120.400 -0.410 0.000 2.152 125 K HA -0.170 4.150 4.320 -0.001 0.000 0.206 125 K C 1.981 178.452 176.600 -0.215 0.000 1.048 125 K CA 1.926 57.806 56.287 -0.677 0.000 0.933 125 K CB -0.426 31.785 32.500 -0.482 0.000 0.721 125 K HN 0.022 nan 8.250 nan 0.000 0.447 126 A N -0.232 122.582 122.820 -0.009 0.000 2.167 126 A HA 0.032 4.351 4.320 -0.001 0.000 0.214 126 A C 1.406 179.118 177.584 0.213 0.000 1.151 126 A CA 1.034 53.131 52.037 0.101 0.000 0.735 126 A CB 0.132 19.222 19.000 0.150 0.000 0.802 126 A HN 0.257 nan 8.150 nan 0.000 0.467 127 S N -0.505 115.375 115.700 0.301 0.000 2.593 127 S HA 0.269 4.739 4.470 -0.001 0.000 0.236 127 S C 1.220 176.024 174.600 0.340 0.000 0.991 127 S CA -0.376 58.101 58.200 0.462 0.000 0.963 127 S CB -0.104 63.609 63.200 0.856 0.000 0.865 127 S HN 0.482 nan 8.310 nan 0.000 0.488 128 L N 1.626 122.950 121.223 0.168 0.000 2.051 128 L HA -0.231 4.109 4.340 -0.001 0.000 0.214 128 L C 2.287 179.218 176.870 0.100 0.000 1.076 128 L CA 1.588 56.480 54.840 0.088 0.000 0.758 128 L CB -0.478 41.524 42.059 -0.095 0.000 0.890 128 L HN 0.404 nan 8.230 nan 0.000 0.433 129 E N -0.645 119.614 120.200 0.099 0.000 2.265 129 E HA -0.165 4.184 4.350 -0.001 0.000 0.196 129 E C 1.814 178.469 176.600 0.091 0.000 0.996 129 E CA 0.977 57.425 56.400 0.081 0.000 0.832 129 E CB -0.045 29.706 29.700 0.085 0.000 0.756 129 E HN 0.547 nan 8.360 nan 0.000 0.491 130 A N -0.360 122.549 122.820 0.148 0.000 2.324 130 A HA 0.117 4.437 4.320 -0.001 0.000 0.220 130 A C -0.105 177.381 177.584 -0.164 0.000 1.209 130 A CA -0.187 51.939 52.037 0.149 0.000 0.918 130 A CB 0.476 19.763 19.000 0.477 0.000 0.959 130 A HN 0.243 nan 8.150 nan 0.000 0.507 131 Y N 0.663 120.735 120.300 -0.381 0.000 2.331 131 Y HA 0.386 4.935 4.550 -0.001 0.000 0.326 131 Y C -0.200 175.638 175.900 -0.103 0.000 1.020 131 Y CA -1.222 56.484 58.100 -0.656 0.000 1.136 131 Y CB 0.519 38.294 38.460 -1.143 0.000 1.157 131 Y HN 0.395 nan 8.280 nan 0.000 0.444 132 H N 6.700 125.397 119.070 -0.622 0.000 1.914 132 H HA -0.144 4.412 4.556 -0.001 0.000 0.328 132 H C -1.728 173.698 175.328 0.163 0.000 0.872 132 H CA 1.004 56.892 56.048 -0.266 0.000 1.078 132 H CB -0.319 29.183 29.762 -0.434 0.000 1.570 132 H HN 0.656 nan 8.280 nan 0.000 0.315 133 P HA -0.181 nan 4.420 nan 0.000 0.219 133 P C 1.458 178.831 177.300 0.122 0.000 1.146 133 P CA 1.426 64.618 63.100 0.152 0.000 0.808 133 P CB 0.287 32.022 31.700 0.058 0.000 0.779 134 E N 0.652 120.920 120.200 0.114 0.000 2.478 134 E HA -0.091 4.259 4.350 -0.001 0.000 0.198 134 E C 1.673 178.322 176.600 0.082 0.000 1.046 134 E CA 0.694 57.141 56.400 0.078 0.000 0.870 134 E CB -0.863 28.874 29.700 0.061 0.000 0.818 134 E HN 0.345 nan 8.360 nan 0.000 0.527 135 L N -0.810 120.506 121.223 0.155 0.000 2.609 135 L HA 0.179 4.519 4.340 -0.001 0.000 0.230 135 L C 2.072 178.928 176.870 -0.024 0.000 1.087 135 L CA -0.183 54.740 54.840 0.137 0.000 0.874 135 L CB -0.318 41.902 42.059 0.268 0.000 1.114 135 L HN -0.057 nan 8.230 nan 0.000 0.488 136 F N 1.636 121.348 119.950 -0.398 0.000 2.011 136 F HA -0.324 4.203 4.527 -0.001 0.000 0.296 136 F C 2.283 177.765 175.800 -0.529 0.000 1.144 136 F CA 2.057 59.464 58.000 -0.987 0.000 1.185 136 F CB -0.384 37.982 39.000 -1.057 0.000 0.961 136 F HN -0.052 nan 8.300 nan 0.000 0.485 137 L N 0.996 122.018 121.223 -0.335 0.000 2.034 137 L HA -0.306 4.034 4.340 -0.001 0.000 0.217 137 L C 1.923 178.605 176.870 -0.314 0.000 1.077 137 L CA 2.456 57.106 54.840 -0.318 0.000 0.769 137 L CB -1.224 40.776 42.059 -0.098 0.000 0.890 137 L HN 0.224 nan 8.230 nan 0.000 0.435 138 D N -1.548 118.721 120.400 -0.218 0.000 2.144 138 D HA -0.126 4.514 4.640 -0.001 0.000 0.200 138 D C 2.100 178.307 176.300 -0.154 0.000 0.978 138 D CA 1.694 55.603 54.000 -0.151 0.000 0.833 138 D CB -0.312 40.440 40.800 -0.081 0.000 0.961 138 D HN 0.404 nan 8.370 nan 0.000 0.470 139 T N 0.669 115.099 114.554 -0.207 0.000 2.737 139 T HA -0.134 4.216 4.350 -0.001 0.000 0.265 139 T C 1.838 176.428 174.700 -0.183 0.000 1.038 139 T CA 1.140 63.159 62.100 -0.135 0.000 1.144 139 T CB -0.005 68.818 68.868 -0.075 0.000 0.866 139 T HN 0.146 nan 8.240 nan 0.000 0.434 140 K N 1.276 121.434 120.400 -0.404 0.000 2.009 140 K HA -0.164 4.155 4.320 -0.001 0.000 0.210 140 K C 2.214 178.865 176.600 0.084 0.000 1.049 140 K CA 1.484 57.594 56.287 -0.295 0.000 0.929 140 K CB -0.059 32.085 32.500 -0.594 0.000 0.714 140 K HN 0.218 nan 8.250 nan 0.000 0.440 141 K N -0.166 120.192 120.400 -0.069 0.000 2.097 141 K HA -0.098 4.221 4.320 -0.001 0.000 0.206 141 K C 2.055 178.648 176.600 -0.013 0.000 1.049 141 K CA 1.208 57.392 56.287 -0.172 0.000 0.933 141 K CB -0.114 32.214 32.500 -0.286 0.000 0.717 141 K HN 0.224 nan 8.250 nan 0.000 0.442 142 A N 0.610 123.432 122.820 0.003 0.000 2.119 142 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 142 A C 1.770 179.421 177.584 0.111 0.000 1.153 142 A CA 0.978 53.043 52.037 0.047 0.000 0.692 142 A CB -0.099 18.923 19.000 0.037 0.000 0.799 142 A HN 0.091 nan 8.150 nan 0.000 0.458 143 L N -2.094 119.201 121.223 0.121 0.000 2.529 143 L HA 0.241 4.581 4.340 -0.001 0.000 0.223 143 L C 1.684 178.586 176.870 0.053 0.000 1.113 143 L CA 0.691 55.570 54.840 0.065 0.000 0.861 143 L CB -1.063 40.973 42.059 -0.038 0.000 1.012 143 L HN 0.365 nan 8.230 nan 0.000 0.461 144 F N 1.387 121.283 119.950 -0.090 0.000 2.091 144 F HA -0.177 4.349 4.527 -0.001 0.000 0.299 144 F C -0.050 175.713 175.800 -0.061 0.000 1.103 144 F CA 1.923 59.879 58.000 -0.073 0.000 1.228 144 F CB -2.093 36.877 39.000 -0.050 0.000 0.984 144 F HN 0.201 nan 8.300 nan 0.000 0.477 145 P HA -0.186 nan 4.420 nan 0.000 0.216 145 P C 2.115 179.400 177.300 -0.025 0.000 1.153 145 P CA 1.326 64.469 63.100 0.071 0.000 0.848 145 P CB -0.199 31.559 31.700 0.095 0.000 0.787 146 L N -0.372 120.794 121.223 -0.095 0.000 2.017 146 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 146 L C 2.622 179.323 176.870 -0.282 0.000 1.073 146 L CA 1.645 56.289 54.840 -0.326 0.000 0.745 146 L CB -1.539 40.176 42.059 -0.574 0.000 0.894 146 L HN -0.206 nan 8.230 nan 0.000 0.432 147 L N -1.180 119.898 121.223 -0.240 0.000 2.042 147 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 147 L C 2.509 179.295 176.870 -0.141 0.000 1.076 147 L CA 1.097 55.794 54.840 -0.238 0.000 0.749 147 L CB -0.697 41.153 42.059 -0.349 0.000 0.893 147 L HN 0.354 nan 8.230 nan 0.000 0.432 148 L N -0.495 120.669 121.223 -0.097 0.000 2.083 148 L HA -0.221 4.119 4.340 -0.001 0.000 0.209 148 L C 2.575 179.411 176.870 -0.055 0.000 1.083 148 L CA 1.722 56.533 54.840 -0.048 0.000 0.752 148 L CB -0.557 41.499 42.059 -0.005 0.000 0.899 148 L HN 0.260 nan 8.230 nan 0.000 0.433 149 Q N -1.054 118.698 119.800 -0.080 0.000 2.084 149 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 149 Q C 2.262 178.206 176.000 -0.093 0.000 0.978 149 Q CA 1.605 57.361 55.803 -0.079 0.000 0.844 149 Q CB -0.180 28.499 28.738 -0.099 0.000 0.898 149 Q HN 0.510 nan 8.270 nan 0.000 0.426 150 L N 0.047 121.191 121.223 -0.132 0.000 2.056 150 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 150 L C 2.629 179.459 176.870 -0.067 0.000 1.078 150 L CA 1.050 55.820 54.840 -0.116 0.000 0.749 150 L CB -0.406 41.563 42.059 -0.149 0.000 0.901 150 L HN 0.170 nan 8.230 nan 0.000 0.433 151 R N 0.624 121.090 120.500 -0.056 0.000 2.152 151 R HA -0.106 4.233 4.340 -0.001 0.000 0.232 151 R C 1.820 178.104 176.300 -0.027 0.000 1.117 151 R CA 1.150 57.230 56.100 -0.032 0.000 0.981 151 R CB 0.094 30.379 30.300 -0.024 0.000 0.870 151 R HN 0.323 nan 8.270 nan 0.000 0.451 152 R N -0.379 120.103 120.500 -0.030 0.000 2.393 152 R HA 0.110 4.449 4.340 -0.001 0.000 0.244 152 R C -0.027 176.260 176.300 -0.021 0.000 0.920 152 R CA 0.117 56.205 56.100 -0.021 0.000 1.076 152 R CB -0.127 30.163 30.300 -0.016 0.000 1.119 152 R HN 0.339 nan 8.270 nan 0.000 0.524 153 N N 1.869 120.552 118.700 -0.029 0.000 2.725 153 N HA -0.246 4.493 4.740 -0.001 0.000 0.251 153 N C -0.002 175.496 175.510 -0.021 0.000 1.031 153 N CA 0.084 53.118 53.050 -0.027 0.000 0.720 153 N CB -0.224 38.253 38.487 -0.018 0.000 0.930 153 N HN 0.438 nan 8.380 nan 0.000 0.543 154 Q N -0.254 119.531 119.800 -0.025 0.000 2.247 154 Q HA 0.172 4.511 4.340 -0.001 0.000 0.204 154 Q C -0.052 175.945 176.000 -0.006 0.000 0.872 154 Q CA -0.191 55.605 55.803 -0.011 0.000 0.951 154 Q CB 0.521 29.255 28.738 -0.008 0.000 1.099 154 Q HN 0.368 nan 8.270 nan 0.000 0.501 155 L N 0.745 121.956 121.223 -0.020 0.000 2.418 155 L HA 0.327 4.666 4.340 -0.001 0.000 0.265 155 L C -0.117 176.762 176.870 0.014 0.000 1.143 155 L CA -0.090 54.748 54.840 -0.003 0.000 0.809 155 L CB 0.764 42.797 42.059 -0.042 0.000 1.124 155 L HN 0.024 nan 8.230 nan 0.000 0.456 156 A N 5.027 127.870 122.820 0.038 0.000 2.407 156 A HA 0.421 4.741 4.320 -0.001 0.000 0.248 156 A C -1.702 175.891 177.584 0.016 0.000 1.082 156 A CA -0.925 51.130 52.037 0.031 0.000 0.785 156 A CB -0.349 18.676 19.000 0.042 0.000 1.020 156 A HN 0.768 nan 8.150 nan 0.000 0.489 157 P HA -0.215 nan 4.420 nan 0.000 0.216 157 P C 0.473 177.751 177.300 -0.036 0.000 1.167 157 P CA 1.860 64.957 63.100 -0.005 0.000 0.914 157 P CB 0.140 31.848 31.700 0.013 0.000 0.793 158 D N -1.734 118.649 120.400 -0.029 0.000 2.224 158 D HA -0.070 4.569 4.640 -0.001 0.000 0.205 158 D C 1.784 178.043 176.300 -0.069 0.000 0.965 158 D CA 0.612 54.566 54.000 -0.075 0.000 0.852 158 D CB -0.641 40.140 40.800 -0.031 0.000 0.947 158 D HN 0.060 nan 8.370 nan 0.000 0.494 159 L N 0.330 121.554 121.223 0.002 0.000 2.179 159 L HA 0.002 4.341 4.340 -0.001 0.000 0.208 159 L C 1.900 178.815 176.870 0.076 0.000 1.096 159 L CA 0.934 55.823 54.840 0.081 0.000 0.779 159 L CB -0.364 41.791 42.059 0.160 0.000 0.922 159 L HN -0.011 nan 8.230 nan 0.000 0.443 160 L N -0.852 120.374 121.223 0.004 0.000 2.109 160 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 160 L C 2.258 179.087 176.870 -0.068 0.000 1.086 160 L CA 1.598 56.420 54.840 -0.030 0.000 0.760 160 L CB -0.421 41.613 42.059 -0.042 0.000 0.910 160 L HN 0.224 nan 8.230 nan 0.000 0.437 161 I N -0.990 119.492 120.570 -0.146 0.000 2.226 161 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 161 I C 2.317 178.282 176.117 -0.253 0.000 1.100 161 I CA 1.455 62.579 61.300 -0.293 0.000 1.374 161 I CB -0.436 37.206 38.000 -0.596 0.000 1.057 161 I HN 0.221 nan 8.210 nan 0.000 0.413 162 S N 0.773 116.367 115.700 -0.177 0.000 2.368 162 S HA -0.147 4.323 4.470 -0.001 0.000 0.224 162 S C 1.888 176.519 174.600 0.052 0.000 1.029 162 S CA 1.112 59.266 58.200 -0.078 0.000 0.988 162 S CB -0.384 62.792 63.200 -0.040 0.000 0.838 162 S HN 0.320 nan 8.310 nan 0.000 0.462 163 L N 2.009 123.293 121.223 0.101 0.000 2.056 163 L HA 0.094 4.433 4.340 -0.001 0.000 0.207 163 L C 2.299 179.238 176.870 0.114 0.000 1.078 163 L CA 1.794 56.729 54.840 0.158 0.000 0.749 163 L CB -0.992 41.134 42.059 0.111 0.000 0.901 163 L HN 0.230 nan 8.230 nan 0.000 0.433 164 A N -1.573 121.279 122.820 0.054 0.000 1.930 164 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 164 A C 2.242 179.889 177.584 0.105 0.000 1.175 164 A CA 2.083 54.157 52.037 0.061 0.000 0.627 164 A CB -1.131 17.871 19.000 0.003 0.000 0.815 164 A HN 0.511 nan 8.150 nan 0.000 0.443 165 T N -0.339 114.266 114.554 0.084 0.000 2.708 165 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 165 T C 1.909 176.765 174.700 0.259 0.000 1.037 165 T CA 1.598 63.789 62.100 0.152 0.000 1.146 165 T CB -0.422 68.520 68.868 0.124 0.000 0.865 165 T HN 0.156 nan 8.240 nan 0.000 0.435 166 V N 1.663 121.721 119.914 0.239 0.000 2.255 166 V HA -0.151 3.968 4.120 -0.001 0.000 0.247 166 V C 2.524 178.764 176.094 0.243 0.000 1.051 166 V CA 1.623 64.083 62.300 0.266 0.000 1.018 166 V CB -0.730 31.256 31.823 0.271 0.000 0.641 166 V HN 0.434 nan 8.190 nan 0.000 0.445 167 L N -1.211 120.153 121.223 0.236 0.000 2.042 167 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 167 L C 2.522 179.509 176.870 0.195 0.000 1.076 167 L CA 2.178 57.196 54.840 0.297 0.000 0.749 167 L CB -0.850 41.413 42.059 0.341 0.000 0.893 167 L HN 0.457 nan 8.230 nan 0.000 0.432 168 Y N 0.801 121.116 120.300 0.025 0.000 2.081 168 Y HA -0.342 4.207 4.550 -0.001 0.000 0.280 168 Y C 2.611 178.464 175.900 -0.079 0.000 1.163 168 Y CA 1.976 60.018 58.100 -0.098 0.000 1.135 168 Y CB -0.754 37.595 38.460 -0.186 0.000 0.970 168 Y HN 0.183 nan 8.280 nan 0.000 0.498 169 H N -1.133 117.785 119.070 -0.253 0.000 2.421 169 H HA -0.138 4.417 4.556 -0.001 0.000 0.298 169 H C 1.984 177.196 175.328 -0.194 0.000 1.087 169 H CA 1.259 57.122 56.048 -0.308 0.000 1.330 169 H CB -0.159 29.585 29.762 -0.029 0.000 1.388 169 H HN 0.344 nan 8.280 nan 0.000 0.526 170 L N 0.725 121.979 121.223 0.052 0.000 2.201 170 L HA -0.145 4.195 4.340 -0.001 0.000 0.212 170 L C 1.643 178.540 176.870 0.044 0.000 1.105 170 L CA 1.567 56.459 54.840 0.086 0.000 0.775 170 L CB -0.201 41.971 42.059 0.188 0.000 0.913 170 L HN 0.293 nan 8.230 nan 0.000 0.440 171 Q N -1.207 118.542 119.800 -0.086 0.000 2.432 171 Q HA -0.004 4.335 4.340 -0.001 0.000 0.205 171 Q C 0.004 175.892 176.000 -0.186 0.000 0.945 171 Q CA 0.113 55.813 55.803 -0.172 0.000 0.924 171 Q CB 0.289 28.814 28.738 -0.356 0.000 1.016 171 Q HN 0.444 nan 8.270 nan 0.000 0.503 172 Q N 0.934 120.591 119.800 -0.239 0.000 2.235 172 Q HA 0.322 4.662 4.340 -0.001 0.000 0.250 172 Q C -2.357 173.593 176.000 -0.084 0.000 0.909 172 Q CA -2.353 53.336 55.803 -0.190 0.000 0.910 172 Q CB 0.595 29.168 28.738 -0.274 0.000 1.223 172 Q HN -0.035 nan 8.270 nan 0.000 0.432 173 P HA 0.049 nan 4.420 nan 0.000 0.271 173 P C -0.563 176.724 177.300 -0.021 0.000 1.226 173 P CA 0.107 63.189 63.100 -0.030 0.000 0.765 173 P CB 0.402 32.089 31.700 -0.022 0.000 0.835 174 K N 1.190 121.578 120.400 -0.021 0.000 3.230 174 K HA -0.210 4.109 4.320 -0.001 0.000 0.285 174 K C -0.186 176.408 176.600 -0.011 0.000 1.196 174 K CA 0.795 57.073 56.287 -0.016 0.000 0.838 174 K CB -1.696 30.797 32.500 -0.011 0.000 1.262 174 K HN 0.633 nan 8.250 nan 0.000 0.492 175 E N 0.073 120.266 120.200 -0.011 0.000 2.869 175 E HA 0.091 4.440 4.350 -0.001 0.000 0.207 175 E C 0.892 177.482 176.600 -0.017 0.000 0.986 175 E CA -0.219 56.176 56.400 -0.009 0.000 1.131 175 E CB 0.265 29.990 29.700 0.041 0.000 1.098 175 E HN 0.221 nan 8.360 nan 0.000 0.459 176 I N 1.501 122.063 120.570 -0.014 0.000 2.361 176 I HA -0.250 3.919 4.170 -0.001 0.000 0.251 176 I C 1.564 177.673 176.117 -0.013 0.000 1.133 176 I CA 1.475 62.770 61.300 -0.009 0.000 1.413 176 I CB 0.024 38.017 38.000 -0.013 0.000 1.073 176 I HN 0.123 nan 8.210 nan 0.000 0.424 177 N N 0.070 118.756 118.700 -0.023 0.000 2.331 177 N HA -0.094 4.646 4.740 -0.001 0.000 0.180 177 N C 1.732 177.211 175.510 -0.050 0.000 1.019 177 N CA 1.110 54.147 53.050 -0.022 0.000 0.881 177 N CB -0.123 38.353 38.487 -0.018 0.000 0.972 177 N HN 0.298 nan 8.380 nan 0.000 0.435 178 L N 1.061 122.213 121.223 -0.118 0.000 2.156 178 L HA 0.024 4.364 4.340 -0.001 0.000 0.208 178 L C 2.396 179.144 176.870 -0.202 0.000 1.095 178 L CA 0.914 55.587 54.840 -0.277 0.000 0.770 178 L CB -0.733 40.956 42.059 -0.617 0.000 0.914 178 L HN 0.050 nan 8.230 nan 0.000 0.439 179 A N -0.800 121.990 122.820 -0.050 0.000 1.898 179 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 179 A C 2.361 180.013 177.584 0.113 0.000 1.181 179 A CA 1.736 53.829 52.037 0.095 0.000 0.620 179 A CB -0.841 18.220 19.000 0.101 0.000 0.819 179 A HN 0.176 nan 8.150 nan 0.000 0.442 180 V N 0.101 120.058 119.914 0.070 0.000 2.358 180 V HA -0.313 3.807 4.120 -0.001 0.000 0.246 180 V C 2.626 178.806 176.094 0.143 0.000 1.047 180 V CA 2.207 64.573 62.300 0.109 0.000 1.035 180 V CB -0.981 30.878 31.823 0.059 0.000 0.658 180 V HN 0.637 nan 8.190 nan 0.000 0.452 181 Q N -0.057 119.787 119.800 0.073 0.000 2.050 181 Q HA -0.180 4.160 4.340 -0.001 0.000 0.202 181 Q C 2.503 178.554 176.000 0.086 0.000 0.980 181 Q CA 2.016 57.855 55.803 0.060 0.000 0.840 181 Q CB -0.318 28.430 28.738 0.016 0.000 0.898 181 Q HN 0.601 nan 8.270 nan 0.000 0.424 182 S N 0.236 116.000 115.700 0.107 0.000 2.368 182 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 182 S C 1.653 176.341 174.600 0.146 0.000 1.030 182 S CA 1.123 59.407 58.200 0.140 0.000 0.999 182 S CB -0.423 62.905 63.200 0.212 0.000 0.844 182 S HN 0.416 nan 8.310 nan 0.000 0.459 183 Y N 2.058 122.396 120.300 0.064 0.000 2.181 183 Y HA -0.133 4.417 4.550 -0.001 0.000 0.288 183 Y C 2.141 178.058 175.900 0.028 0.000 1.146 183 Y CA 1.356 59.489 58.100 0.055 0.000 1.164 183 Y CB -0.305 38.189 38.460 0.057 0.000 0.982 183 Y HN 0.103 nan 8.280 nan 0.000 0.515 184 M N 0.390 120.004 119.600 0.024 0.000 2.213 184 M HA -0.176 4.304 4.480 -0.001 0.000 0.263 184 M C 1.872 178.107 176.300 -0.107 0.000 1.062 184 M CA 1.512 56.769 55.300 -0.072 0.000 1.105 184 M CB -0.939 31.680 32.600 0.033 0.000 1.385 184 M HN 0.264 nan 8.290 nan 0.000 0.417 185 K N 0.082 120.451 120.400 -0.052 0.000 1.984 185 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 185 K C 1.953 178.495 176.600 -0.096 0.000 1.046 185 K CA 1.098 57.360 56.287 -0.041 0.000 0.934 185 K CB -0.628 31.878 32.500 0.010 0.000 0.717 185 K HN 0.141 nan 8.250 nan 0.000 0.438 186 L N 1.233 122.382 121.223 -0.122 0.000 2.081 186 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 186 L C 2.302 179.011 176.870 -0.269 0.000 1.080 186 L CA 1.779 56.521 54.840 -0.163 0.000 0.754 186 L CB -0.752 41.231 42.059 -0.126 0.000 0.893 186 L HN 0.087 nan 8.230 nan 0.000 0.433 187 S N -0.243 115.223 115.700 -0.389 0.000 2.382 187 S HA -0.121 4.348 4.470 -0.001 0.000 0.228 187 S C 1.633 176.093 174.600 -0.233 0.000 1.027 187 S CA 1.331 59.286 58.200 -0.409 0.000 0.991 187 S CB -0.595 62.309 63.200 -0.494 0.000 0.823 187 S HN 0.617 nan 8.310 nan 0.000 0.469 188 I N -2.321 118.150 120.570 -0.164 0.000 3.850 188 I HA 0.549 4.719 4.170 -0.001 0.000 0.333 188 I C 0.902 176.967 176.117 -0.086 0.000 1.511 188 I CA 0.059 61.295 61.300 -0.107 0.000 1.199 188 I CB -0.261 37.696 38.000 -0.071 0.000 1.217 188 I HN 0.275 nan 8.210 nan 0.000 0.423 189 G N 1.560 110.297 108.800 -0.105 0.000 2.176 189 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.252 189 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.252 189 G C -0.398 174.473 174.900 -0.049 0.000 1.024 189 G CA 0.126 45.180 45.100 -0.077 0.000 0.755 189 G HN 0.698 nan 8.290 nan 0.000 0.507 190 N N -0.921 117.751 118.700 -0.047 0.000 2.314 190 N HA 0.524 5.263 4.740 -0.001 0.000 0.304 190 N C 0.199 175.698 175.510 -0.018 0.000 1.073 190 N CA -1.008 52.033 53.050 -0.015 0.000 0.822 190 N CB 2.265 40.752 38.487 0.001 0.000 1.280 190 N HN 0.015 nan 8.380 nan 0.000 0.489 191 V N 1.418 121.332 119.914 0.001 0.000 2.740 191 V HA 0.308 4.428 4.120 -0.001 0.000 0.303 191 V C 0.356 176.426 176.094 -0.039 0.000 1.054 191 V CA -0.045 62.224 62.300 -0.052 0.000 1.106 191 V CB 0.805 32.611 31.823 -0.028 0.000 0.957 191 V HN 0.766 nan 8.190 nan 0.000 0.486 192 A N 4.830 127.565 122.820 -0.141 0.000 2.330 192 A HA 0.740 5.060 4.320 -0.001 0.000 0.313 192 A C -1.268 176.228 177.584 -0.146 0.000 1.124 192 A CA -0.567 51.448 52.037 -0.036 0.000 0.774 192 A CB 0.641 19.657 19.000 0.027 0.000 1.198 192 A HN 0.803 nan 8.150 nan 0.000 0.465 193 W N 2.383 123.739 121.300 0.094 0.000 2.639 193 W HA 0.558 5.218 4.660 -0.001 0.000 0.347 193 W C -2.065 174.543 176.519 0.148 0.000 1.067 193 W CA -2.212 55.186 57.345 0.088 0.000 1.218 193 W CB 1.127 30.620 29.460 0.055 0.000 1.393 193 W HN 0.463 nan 8.180 nan 0.000 0.557 194 P HA 0.065 nan 4.420 nan 0.000 0.266 194 P C -0.578 176.966 177.300 0.405 0.000 1.195 194 P CA 0.575 63.894 63.100 0.365 0.000 0.768 194 P CB 0.908 32.637 31.700 0.049 0.000 0.838 195 I N 1.264 122.177 120.570 0.572 0.000 2.336 195 I HA 0.364 4.533 4.170 -0.001 0.000 0.292 195 I C 1.349 177.643 176.117 0.294 0.000 0.991 195 I CA -0.122 61.367 61.300 0.315 0.000 1.227 195 I CB 1.016 39.103 38.000 0.145 0.000 1.366 195 I HN 0.673 nan 8.210 nan 0.000 0.466 196 G N 4.628 113.532 108.800 0.174 0.000 2.148 196 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.254 196 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.254 196 G C -0.050 174.927 174.900 0.128 0.000 0.981 196 G CA 0.265 45.446 45.100 0.135 0.000 0.670 196 G HN 0.830 nan 8.290 nan 0.000 0.528 197 V N -5.181 114.806 119.914 0.122 0.000 3.181 197 V HA 0.940 5.059 4.120 -0.001 0.000 0.308 197 V C 0.642 176.743 176.094 0.012 0.000 1.214 197 V CA 0.275 62.614 62.300 0.065 0.000 1.053 197 V CB 1.313 33.175 31.823 0.065 0.000 1.069 197 V HN 1.681 nan 8.190 nan 0.000 0.441 219 N N -0.446 118.277 118.700 0.039 0.000 2.456 219 N HA 0.626 5.366 4.740 -0.001 0.000 0.296 219 N C -1.533 173.984 175.510 0.011 0.000 1.102 219 N CA -0.301 52.759 53.050 0.017 0.000 0.924 219 N CB 2.070 40.564 38.487 0.012 0.000 1.186 219 N HN 0.410 nan 8.380 nan 0.000 0.492 220 I N 1.659 122.226 120.570 -0.005 0.000 2.722 220 I HA 0.330 4.500 4.170 -0.001 0.000 0.295 220 I C -1.173 174.933 176.117 -0.020 0.000 1.161 220 I CA -0.762 60.532 61.300 -0.009 0.000 1.032 220 I CB 1.867 39.855 38.000 -0.019 0.000 1.244 220 I HN 0.479 nan 8.210 nan 0.000 0.421 221 M N 8.318 127.911 119.600 -0.011 0.000 2.200 221 M HA 0.503 4.983 4.480 -0.001 0.000 0.355 221 M C -1.528 174.753 176.300 -0.033 0.000 1.283 221 M CA 0.584 55.874 55.300 -0.017 0.000 1.124 221 M CB 0.020 32.618 32.600 -0.003 0.000 1.625 221 M HN 0.406 nan 8.290 nan 0.000 0.463 222 I N 6.233 126.770 120.570 -0.056 0.000 2.493 222 I HA 0.278 4.447 4.170 -0.001 0.000 0.279 222 I C -0.603 175.465 176.117 -0.083 0.000 1.045 222 I CA -0.785 60.458 61.300 -0.095 0.000 1.106 222 I CB 1.004 38.918 38.000 -0.143 0.000 1.216 222 I HN 0.723 nan 8.210 nan 0.000 0.459 223 D N 4.361 124.722 120.400 -0.065 0.000 2.529 223 D HA 0.174 4.814 4.640 -0.001 0.000 0.273 223 D C 0.647 176.909 176.300 -0.064 0.000 1.197 223 D CA -0.391 53.581 54.000 -0.047 0.000 1.070 223 D CB 1.126 41.917 40.800 -0.015 0.000 1.134 223 D HN 0.304 nan 8.370 nan 0.000 0.590 224 E N -0.502 119.674 120.200 -0.040 0.000 2.118 224 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 224 E C 1.973 178.554 176.600 -0.032 0.000 0.992 224 E CA 1.372 57.749 56.400 -0.039 0.000 0.804 224 E CB -0.118 29.570 29.700 -0.019 0.000 0.741 224 E HN 0.281 nan 8.360 nan 0.000 0.458 225 R N -0.032 120.469 120.500 0.000 0.000 2.070 225 R HA -0.048 4.292 4.340 -0.001 0.000 0.233 225 R C 2.252 178.580 176.300 0.046 0.000 1.137 225 R CA 1.950 58.082 56.100 0.054 0.000 0.945 225 R CB -0.884 29.469 30.300 0.089 0.000 0.845 225 R HN 0.166 nan 8.270 nan 0.000 0.430 226 T N 0.241 114.765 114.554 -0.050 0.000 2.777 226 T HA -0.128 4.222 4.350 -0.001 0.000 0.266 226 T C 1.685 175.939 174.700 -0.743 0.000 1.040 226 T CA 1.523 63.395 62.100 -0.380 0.000 1.141 226 T CB -0.279 68.450 68.868 -0.233 0.000 0.868 226 T HN 0.117 nan 8.240 nan 0.000 0.444 227 R N 1.346 121.618 120.500 -0.380 0.000 2.105 227 R HA 0.022 4.362 4.340 -0.001 0.000 0.239 227 R C 2.132 178.283 176.300 -0.249 0.000 1.135 227 R CA 1.352 57.262 56.100 -0.317 0.000 0.967 227 R CB -1.121 29.074 30.300 -0.174 0.000 0.861 227 R HN 0.410 nan 8.270 nan 0.000 0.442 228 L N -0.054 121.078 121.223 -0.151 0.000 1.989 228 L HA -0.187 4.153 4.340 -0.001 0.000 0.211 228 L C 2.522 179.430 176.870 0.062 0.000 1.071 228 L CA 1.838 56.666 54.840 -0.020 0.000 0.749 228 L CB -0.779 41.309 42.059 0.048 0.000 0.890 228 L HN 0.468 nan 8.230 nan 0.000 0.431 229 W N -0.168 121.150 121.300 0.029 0.000 2.467 229 W HA -0.045 4.614 4.660 -0.001 0.000 0.275 229 W C 1.910 178.473 176.519 0.073 0.000 1.239 229 W CA 0.344 57.712 57.345 0.039 0.000 1.266 229 W CB -0.854 28.620 29.460 0.024 0.000 1.112 229 W HN 0.098 nan 8.180 nan 0.000 0.576 230 I N 2.029 122.455 120.570 -0.239 0.000 2.163 230 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 230 I C 2.546 178.771 176.117 0.180 0.000 1.085 230 I CA 2.269 63.479 61.300 -0.150 0.000 1.347 230 I CB -0.884 36.819 38.000 -0.494 0.000 1.044 230 I HN -0.077 nan 8.210 nan 0.000 0.408 231 T N -0.006 114.598 114.554 0.084 0.000 2.720 231 T HA -0.158 4.192 4.350 -0.001 0.000 0.268 231 T C 2.094 176.889 174.700 0.159 0.000 1.037 231 T CA 1.811 63.995 62.100 0.139 0.000 1.144 231 T CB -0.154 68.751 68.868 0.061 0.000 0.864 231 T HN 0.292 nan 8.240 nan 0.000 0.444 232 S N 0.975 116.773 115.700 0.163 0.000 2.383 232 S HA 0.012 4.482 4.470 -0.001 0.000 0.227 232 S C 2.013 176.710 174.600 0.161 0.000 1.026 232 S CA 0.503 58.796 58.200 0.155 0.000 0.981 232 S CB -0.300 62.993 63.200 0.155 0.000 0.818 232 S HN 0.322 nan 8.310 nan 0.000 0.472 233 I N 2.124 122.829 120.570 0.224 0.000 2.315 233 I HA -0.181 3.988 4.170 -0.001 0.000 0.251 233 I C 2.297 178.405 176.117 -0.014 0.000 1.125 233 I CA 1.362 62.771 61.300 0.182 0.000 1.392 233 I CB -0.973 37.243 38.000 0.361 0.000 1.065 233 I HN 0.330 nan 8.210 nan 0.000 0.424 234 K N 0.997 121.322 120.400 -0.126 0.000 2.147 234 K HA -0.158 4.162 4.320 -0.001 0.000 0.205 234 K C 2.221 178.742 176.600 -0.132 0.000 1.049 234 K CA 1.128 57.185 56.287 -0.384 0.000 0.936 234 K CB 0.042 32.365 32.500 -0.295 0.000 0.722 234 K HN 0.237 nan 8.250 nan 0.000 0.446 235 R N 0.250 120.756 120.500 0.011 0.000 2.115 235 R HA -0.039 4.301 4.340 -0.001 0.000 0.230 235 R C 2.272 178.619 176.300 0.078 0.000 1.111 235 R CA 0.965 57.117 56.100 0.087 0.000 0.976 235 R CB -0.160 30.274 30.300 0.224 0.000 0.870 235 R HN 0.231 nan 8.270 nan 0.000 0.445 236 L N 0.295 121.572 121.223 0.091 0.000 2.093 236 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 236 L C 2.309 179.202 176.870 0.039 0.000 1.085 236 L CA 1.163 56.065 54.840 0.103 0.000 0.755 236 L CB -0.396 41.702 42.059 0.066 0.000 0.904 236 L HN 0.171 nan 8.230 nan 0.000 0.435 237 I N 0.153 120.702 120.570 -0.034 0.000 2.179 237 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 237 I C 2.756 178.838 176.117 -0.058 0.000 1.088 237 I CA 2.020 63.282 61.300 -0.064 0.000 1.357 237 I CB -0.631 37.279 38.000 -0.149 0.000 1.051 237 I HN 0.424 nan 8.210 nan 0.000 0.409 238 T N -0.863 113.666 114.554 -0.042 0.000 2.867 238 T HA -0.213 4.137 4.350 -0.001 0.000 0.268 238 T C 1.777 176.419 174.700 -0.096 0.000 1.057 238 T CA 0.913 63.015 62.100 0.003 0.000 1.136 238 T CB -0.779 68.144 68.868 0.091 0.000 0.874 238 T HN 0.342 nan 8.240 nan 0.000 0.466 239 F N 2.570 122.287 119.950 -0.388 0.000 2.113 239 F HA 0.046 4.573 4.527 -0.000 0.000 0.297 239 F C 2.330 177.934 175.800 -0.326 0.000 1.103 239 F CA 1.309 58.811 58.000 -0.831 0.000 1.248 239 F CB -0.416 38.032 39.000 -0.919 0.000 0.999 239 F HN -0.018 nan 8.300 nan 0.000 0.475 240 E N 0.736 120.662 120.200 -0.456 0.000 2.077 240 E HA -0.253 4.096 4.350 -0.001 0.000 0.193 240 E C 2.228 178.679 176.600 -0.248 0.000 0.989 240 E CA 1.400 57.560 56.400 -0.399 0.000 0.800 240 E CB -0.565 29.056 29.700 -0.133 0.000 0.746 240 E HN 0.670 nan 8.360 nan 0.000 0.452 241 E N -0.469 119.643 120.200 -0.147 0.000 2.038 241 E HA -0.214 4.136 4.350 -0.001 0.000 0.195 241 E C 1.994 178.555 176.600 -0.066 0.000 1.000 241 E CA 1.447 57.805 56.400 -0.070 0.000 0.803 241 E CB -0.304 29.388 29.700 -0.013 0.000 0.750 241 E HN 0.292 nan 8.360 nan 0.000 0.448 242 W N 0.306 121.445 121.300 -0.268 0.000 2.354 242 W HA -0.284 4.376 4.660 -0.000 0.000 0.315 242 W C 2.124 178.505 176.519 -0.229 0.000 1.206 242 W CA 2.088 59.297 57.345 -0.226 0.000 1.290 242 W CB -0.868 28.416 29.460 -0.292 0.000 1.152 242 W HN 0.214 nan 8.180 nan 0.000 0.489 243 Y N 1.318 121.310 120.300 -0.513 0.000 2.114 243 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 243 Y C 2.632 178.290 175.900 -0.403 0.000 1.165 243 Y CA 3.174 60.883 58.100 -0.652 0.000 1.148 243 Y CB -0.885 37.065 38.460 -0.850 0.000 0.972 243 Y HN -0.111 nan 8.280 nan 0.000 0.504 244 T N -0.540 113.905 114.554 -0.183 0.000 2.708 244 T HA -0.212 4.138 4.350 -0.001 0.000 0.266 244 T C 2.097 176.672 174.700 -0.209 0.000 1.037 244 T CA 1.980 63.994 62.100 -0.144 0.000 1.146 244 T CB -0.616 68.205 68.868 -0.078 0.000 0.865 244 T HN 0.608 nan 8.240 nan 0.000 0.435 245 S N 1.803 117.354 115.700 -0.249 0.000 2.423 245 S HA -0.055 4.415 4.470 -0.001 0.000 0.231 245 S C 1.550 175.938 174.600 -0.353 0.000 1.014 245 S CA 0.980 59.034 58.200 -0.244 0.000 0.965 245 S CB -0.448 62.640 63.200 -0.187 0.000 0.785 245 S HN 0.420 nan 8.310 nan 0.000 0.495 246 N N 0.883 119.238 118.700 -0.575 0.000 2.314 246 N HA 0.293 5.033 4.740 -0.001 0.000 0.200 246 N C -0.439 174.555 175.510 -0.861 0.000 1.135 246 N CA 0.075 52.681 53.050 -0.740 0.000 0.835 246 N CB 0.231 38.004 38.487 -1.189 0.000 0.989 246 N HN 0.581 nan 8.380 nan 0.000 0.478 247 H N 0.000 118.761 119.070 -0.515 0.000 2.539 247 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 247 H CA 0.000 55.795 56.048 -0.422 0.000 1.023 247 H CB 0.000 29.405 29.762 -0.595 0.000 1.292 247 H HN 0.000 nan 8.280 nan 0.000 0.496