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 2r1d_1_I DATA FIRST_RESID 39 DATA SEQUENCE TTYIFSXXXX QITYKWXXXX RPSTRADRLA IGFSTVQKEA VLVRVDSSSX DATA SEQUENCE LGDYLELHIH QGKIGVKFNV GTDDIAIEES NAIINDGKYH VVRFTRSGGN DATA SEQUENCE ATLQVDSWPV IERYPAXXQL TIFNSQATII IGGKEQGQPF QGQLSGLYYN DATA SEQUENCE GLKVLNMAXX XXXXXXXXXN VRL 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.735 174.700 0.058 0.000 1.109 39 T CA 0.000 62.111 62.100 0.018 0.000 1.349 39 T CB 0.000 68.898 68.868 0.050 0.000 0.612 40 T N 2.671 117.212 114.554 -0.023 0.000 2.912 40 T HA 0.664 5.016 4.350 0.003 0.000 0.299 40 T C -1.439 173.224 174.700 -0.060 0.000 1.052 40 T CA -0.715 61.418 62.100 0.055 0.000 0.996 40 T CB 1.465 70.370 68.868 0.062 0.000 1.070 40 T HN 0.450 nan 8.240 nan 0.000 0.465 41 Y N 1.239 121.639 120.300 0.166 0.000 2.350 41 Y HA 0.610 5.161 4.550 0.002 0.000 0.338 41 Y C 0.077 176.122 175.900 0.241 0.000 0.961 41 Y CA -0.978 57.213 58.100 0.152 0.000 1.100 41 Y CB 1.410 39.964 38.460 0.157 0.000 1.179 41 Y HN 0.607 nan 8.280 nan 0.000 0.454 42 I N 3.326 124.047 120.570 0.252 0.000 2.662 42 I HA 0.294 4.466 4.170 0.003 0.000 0.291 42 I C -1.313 174.913 176.117 0.182 0.000 1.046 42 I CA 0.059 61.507 61.300 0.246 0.000 1.361 42 I CB 0.333 38.402 38.000 0.116 0.000 1.429 42 I HN 0.392 nan 8.210 nan 0.000 0.558 43 F N 4.963 125.024 119.950 0.186 0.000 2.518 43 F HA 0.582 5.110 4.527 0.001 0.000 0.323 43 F C 0.026 175.858 175.800 0.054 0.000 1.129 43 F CA -0.124 57.963 58.000 0.145 0.000 0.920 43 F CB 1.834 40.971 39.000 0.229 0.000 1.160 43 F HN 0.384 nan 8.300 nan 0.000 0.440 50 I N 1.991 122.581 120.570 0.033 0.000 2.339 50 I HA 0.595 4.767 4.170 0.003 0.000 0.290 50 I C -0.020 176.077 176.117 -0.033 0.000 0.994 50 I CA -0.800 60.468 61.300 -0.054 0.000 1.191 50 I CB 2.271 40.178 38.000 -0.154 0.000 1.343 50 I HN 0.644 nan 8.210 nan 0.000 0.458 51 T N 5.735 120.271 114.554 -0.030 0.000 2.772 51 T HA 0.293 4.645 4.350 0.003 0.000 0.288 51 T C -0.979 173.712 174.700 -0.016 0.000 0.994 51 T CA -0.306 61.779 62.100 -0.025 0.000 0.951 51 T CB 0.315 69.164 68.868 -0.032 0.000 0.933 51 T HN 0.268 nan 8.240 nan 0.000 0.447 52 Y N 3.632 123.825 120.300 -0.179 0.000 2.331 52 Y HA 0.557 5.109 4.550 0.003 0.000 0.338 52 Y C 0.098 175.807 175.900 -0.319 0.000 0.992 52 Y CA -0.741 57.193 58.100 -0.277 0.000 1.121 52 Y CB 0.705 38.939 38.460 -0.377 0.000 1.184 52 Y HN 0.436 nan 8.280 nan 0.000 0.469 53 K N 4.498 124.344 120.400 -0.924 0.000 2.280 53 K HA 0.365 4.687 4.320 0.003 0.000 0.234 53 K C -0.956 175.026 176.600 -1.031 0.000 1.028 53 K CA -0.804 55.064 56.287 -0.699 0.000 0.882 53 K CB 1.574 33.883 32.500 -0.317 0.000 1.194 53 K HN 0.607 nan 8.250 nan 0.000 0.458 60 P HA 0.456 nan 4.420 nan 0.000 0.287 60 P C -1.043 176.018 177.300 -0.399 0.000 1.270 60 P CA -0.744 62.049 63.100 -0.512 0.000 0.844 60 P CB 1.585 32.950 31.700 -0.557 0.000 1.068 61 S N 0.109 115.664 115.700 -0.241 0.000 2.707 61 S HA 0.595 5.067 4.470 0.003 0.000 0.303 61 S C -0.376 174.169 174.600 -0.092 0.000 1.132 61 S CA -0.608 57.502 58.200 -0.149 0.000 1.046 61 S CB 1.063 64.210 63.200 -0.090 0.000 1.004 61 S HN 0.679 nan 8.310 nan 0.000 0.483 62 T N 0.152 114.679 114.554 -0.045 0.000 2.908 62 T HA 0.584 4.936 4.350 0.003 0.000 0.290 62 T C 0.493 175.215 174.700 0.038 0.000 1.034 62 T CA -1.019 61.070 62.100 -0.018 0.000 1.010 62 T CB 1.991 70.837 68.868 -0.038 0.000 1.068 62 T HN 0.412 nan 8.240 nan 0.000 0.481 63 R N 0.065 120.572 120.500 0.012 0.000 2.254 63 R HA 0.514 4.856 4.340 0.003 0.000 0.193 63 R C 0.638 176.935 176.300 -0.004 0.000 0.929 63 R CA 0.232 56.341 56.100 0.016 0.000 1.038 63 R CB 0.564 30.867 30.300 0.005 0.000 1.009 63 R HN 0.815 nan 8.270 nan 0.000 0.512 64 A N 0.782 123.589 122.820 -0.022 0.000 2.401 64 A HA 0.530 4.851 4.320 0.003 0.000 0.310 64 A C -1.576 175.976 177.584 -0.053 0.000 1.075 64 A CA -0.788 51.218 52.037 -0.053 0.000 0.746 64 A CB 1.422 20.387 19.000 -0.058 0.000 1.277 64 A HN -0.049 nan 8.150 nan 0.000 0.425 65 D N 0.876 121.232 120.400 -0.072 0.000 2.738 65 D HA 0.489 5.131 4.640 0.003 0.000 0.237 65 D C -0.835 175.444 176.300 -0.036 0.000 1.123 65 D CA -0.266 53.719 54.000 -0.025 0.000 0.856 65 D CB 1.842 42.751 40.800 0.182 0.000 1.552 65 D HN 0.519 nan 8.370 nan 0.000 0.480 66 R N 1.251 121.768 120.500 0.027 0.000 2.439 66 R HA 0.613 4.954 4.340 0.003 0.000 0.310 66 R C -0.970 175.545 176.300 0.359 0.000 0.955 66 R CA -0.968 55.234 56.100 0.170 0.000 0.853 66 R CB 2.111 32.565 30.300 0.258 0.000 1.171 66 R HN 0.268 nan 8.270 nan 0.000 0.449 67 L N 1.834 123.327 121.223 0.450 0.000 2.439 67 L HA 0.806 5.148 4.340 0.003 0.000 0.270 67 L C -1.539 175.564 176.870 0.388 0.000 0.972 67 L CA -0.202 54.952 54.840 0.523 0.000 0.836 67 L CB 2.029 44.434 42.059 0.578 0.000 1.255 67 L HN 0.810 nan 8.230 nan 0.000 0.404 68 A N 5.681 128.714 122.820 0.355 0.000 2.515 68 A HA 0.903 5.225 4.320 0.003 0.000 0.298 68 A C -1.545 176.170 177.584 0.218 0.000 1.059 68 A CA -0.500 51.683 52.037 0.244 0.000 0.698 68 A CB 1.467 20.570 19.000 0.172 0.000 1.289 68 A HN 0.908 nan 8.150 nan 0.000 0.404 69 I N 0.837 121.514 120.570 0.179 0.000 2.785 69 I HA 0.580 4.751 4.170 0.003 0.000 0.293 69 I C -0.082 176.132 176.117 0.162 0.000 1.446 69 I CA -0.462 60.938 61.300 0.168 0.000 1.028 69 I CB 1.982 40.058 38.000 0.127 0.000 1.349 69 I HN 0.915 nan 8.210 nan 0.000 0.438 70 G N 5.944 114.827 108.800 0.139 0.000 2.338 70 G HA2 0.601 4.562 3.960 0.003 0.000 0.298 70 G HA3 0.601 4.562 3.960 0.003 0.000 0.298 70 G C -1.232 173.714 174.900 0.077 0.000 1.140 70 G CA -0.309 44.770 45.100 -0.035 0.000 0.860 70 G HN 0.574 nan 8.290 nan 0.000 0.470 71 F N 0.587 120.435 119.950 -0.171 0.000 2.626 71 F HA 0.841 5.369 4.527 0.001 0.000 0.311 71 F C -0.372 175.486 175.800 0.098 0.000 1.088 71 F CA -1.530 56.491 58.000 0.036 0.000 0.949 71 F CB 1.916 40.936 39.000 0.034 0.000 1.322 71 F HN 0.579 nan 8.300 nan 0.000 0.461 72 S N 0.777 116.767 115.700 0.484 0.000 2.548 72 S HA 0.829 5.301 4.470 0.003 0.000 0.276 72 S C -0.922 173.940 174.600 0.438 0.000 1.129 72 S CA -0.417 58.001 58.200 0.364 0.000 0.931 72 S CB 1.593 64.935 63.200 0.237 0.000 1.068 72 S HN 1.280 nan 8.310 nan 0.000 0.480 73 T N -0.323 114.432 114.554 0.335 0.000 2.733 73 T HA 0.478 4.830 4.350 0.003 0.000 0.312 73 T C -0.591 174.184 174.700 0.124 0.000 1.590 73 T CA 0.036 62.226 62.100 0.149 0.000 1.005 73 T CB 1.006 69.930 68.868 0.095 0.000 1.528 73 T HN 1.576 nan 8.240 nan 0.000 0.496 74 V N -0.277 119.657 119.914 0.033 0.000 3.346 74 V HA 0.493 4.614 4.120 0.003 0.000 0.309 74 V C 0.483 176.585 176.094 0.014 0.000 1.457 74 V CA -0.243 62.080 62.300 0.039 0.000 1.069 74 V CB -0.157 31.681 31.823 0.025 0.000 0.944 74 V HN 0.742 nan 8.190 nan 0.000 0.449 75 Q N 0.939 120.731 119.800 -0.012 0.000 2.340 75 Q HA 0.505 4.846 4.340 0.003 0.000 0.249 75 Q C 1.426 177.432 176.000 0.011 0.000 0.957 75 Q CA 0.511 56.302 55.803 -0.021 0.000 0.882 75 Q CB 1.572 30.272 28.738 -0.064 0.000 1.235 75 Q HN 0.498 nan 8.270 nan 0.000 0.439 76 K N 1.922 122.326 120.400 0.006 0.000 2.166 76 K HA 0.022 4.343 4.320 0.003 0.000 0.201 76 K C 0.429 177.044 176.600 0.024 0.000 1.052 76 K CA 1.141 57.434 56.287 0.009 0.000 0.969 76 K CB 0.342 32.842 32.500 0.000 0.000 0.761 76 K HN 0.510 nan 8.250 nan 0.000 0.459 77 E N -0.829 119.386 120.200 0.025 0.000 2.248 77 E HA 0.737 5.089 4.350 0.003 0.000 0.267 77 E C -1.424 175.192 176.600 0.026 0.000 0.877 77 E CA -0.643 55.780 56.400 0.038 0.000 0.759 77 E CB 1.722 31.442 29.700 0.033 0.000 1.182 77 E HN 0.502 nan 8.360 nan 0.000 0.418 78 A N 1.597 124.439 122.820 0.036 0.000 2.585 78 A HA 0.422 4.743 4.320 0.003 0.000 0.299 78 A C -1.386 176.225 177.584 0.046 0.000 1.047 78 A CA -0.635 51.434 52.037 0.054 0.000 0.723 78 A CB 0.883 19.959 19.000 0.125 0.000 1.275 78 A HN 0.224 nan 8.150 nan 0.000 0.408 79 V N 3.909 123.837 119.914 0.023 0.000 2.407 79 V HA 0.346 4.468 4.120 0.003 0.000 0.278 79 V C 0.992 177.025 176.094 -0.102 0.000 1.037 79 V CA -0.299 61.996 62.300 -0.008 0.000 0.900 79 V CB 1.107 32.920 31.823 -0.016 0.000 0.983 79 V HN 0.840 nan 8.190 nan 0.000 0.459 80 L N 4.392 125.488 121.223 -0.212 0.000 2.262 80 L HA 0.354 4.696 4.340 0.003 0.000 0.197 80 L C 0.095 176.778 176.870 -0.312 0.000 1.073 80 L CA 0.835 55.422 54.840 -0.422 0.000 0.800 80 L CB 0.040 41.752 42.059 -0.579 0.000 0.987 80 L HN 0.409 nan 8.230 nan 0.000 0.470 81 V N 0.678 120.459 119.914 -0.220 0.000 2.623 81 V HA 0.433 4.555 4.120 0.003 0.000 0.304 81 V C -0.701 175.321 176.094 -0.120 0.000 1.054 81 V CA -0.604 61.596 62.300 -0.165 0.000 0.882 81 V CB 2.611 34.334 31.823 -0.165 0.000 1.002 81 V HN 0.241 nan 8.190 nan 0.000 0.424 82 R N 3.319 123.774 120.500 -0.075 0.000 2.483 82 R HA 0.719 5.061 4.340 0.003 0.000 0.303 82 R C -1.786 174.532 176.300 0.030 0.000 0.987 82 R CA -0.416 55.679 56.100 -0.009 0.000 0.881 82 R CB 2.061 32.365 30.300 0.007 0.000 1.177 82 R HN 0.549 nan 8.270 nan 0.000 0.451 83 V N 4.856 124.827 119.914 0.094 0.000 2.364 83 V HA 0.271 4.393 4.120 0.003 0.000 0.272 83 V C -0.202 176.125 176.094 0.388 0.000 1.036 83 V CA -0.417 61.996 62.300 0.189 0.000 0.880 83 V CB 1.269 33.168 31.823 0.126 0.000 0.991 83 V HN 0.731 nan 8.190 nan 0.000 0.460 84 D N 2.647 123.215 120.400 0.281 0.000 2.252 84 D HA 0.476 5.118 4.640 0.003 0.000 0.245 84 D C 0.078 176.525 176.300 0.245 0.000 1.009 84 D CA -0.107 54.064 54.000 0.285 0.000 0.870 84 D CB 2.332 43.231 40.800 0.165 0.000 1.251 84 D HN 0.611 nan 8.370 nan 0.000 0.460 85 S N 0.018 115.880 115.700 0.270 0.000 2.693 85 S HA 0.468 4.940 4.470 0.003 0.000 0.276 85 S C 0.465 175.133 174.600 0.115 0.000 1.192 85 S CA -0.791 57.509 58.200 0.166 0.000 0.994 85 S CB 1.039 64.368 63.200 0.216 0.000 1.012 85 S HN 0.431 nan 8.310 nan 0.000 0.550 86 S N 0.688 116.431 115.700 0.072 0.000 2.589 86 S HA 0.515 4.987 4.470 0.003 0.000 0.265 86 S C 0.882 175.514 174.600 0.054 0.000 1.342 86 S CA -0.300 57.932 58.200 0.055 0.000 1.005 86 S CB -0.731 62.489 63.200 0.033 0.000 0.909 86 S HN 1.395 nan 8.310 nan 0.000 0.555 90 G N 0.502 109.363 108.800 0.102 0.000 2.744 90 G HA2 -0.044 3.918 3.960 0.003 0.000 0.211 90 G HA3 -0.044 3.918 3.960 0.003 0.000 0.211 90 G C 0.215 175.231 174.900 0.193 0.000 1.143 90 G CA -0.081 45.096 45.100 0.128 0.000 0.788 90 G HN 0.549 nan 8.290 nan 0.000 0.534 91 D N 0.142 120.650 120.400 0.180 0.000 2.455 91 D HA 0.407 5.048 4.640 0.003 0.000 0.241 91 D C -0.183 176.295 176.300 0.296 0.000 1.138 91 D CA 0.483 54.580 54.000 0.161 0.000 0.877 91 D CB 0.568 41.540 40.800 0.286 0.000 1.187 91 D HN 0.486 nan 8.370 nan 0.000 0.451 92 Y N -0.151 120.086 120.300 -0.105 0.000 2.641 92 Y HA 0.579 5.131 4.550 0.003 0.000 0.333 92 Y C -2.260 173.476 175.900 -0.273 0.000 1.174 92 Y CA -1.549 56.528 58.100 -0.040 0.000 1.057 92 Y CB 0.869 39.349 38.460 0.032 0.000 1.322 92 Y HN 0.239 nan 8.280 nan 0.000 0.457 93 L N 2.226 123.493 121.223 0.073 0.000 2.438 93 L HA 0.719 5.061 4.340 0.003 0.000 0.270 93 L C -1.550 175.379 176.870 0.098 0.000 0.972 93 L CA -0.371 54.456 54.840 -0.022 0.000 0.831 93 L CB 2.278 44.331 42.059 -0.009 0.000 1.273 93 L HN 0.892 nan 8.230 nan 0.000 0.405 94 E N 4.271 124.489 120.200 0.029 0.000 2.260 94 E HA 0.389 4.741 4.350 0.003 0.000 0.266 94 E C -1.930 174.512 176.600 -0.263 0.000 0.887 94 E CA -0.855 55.538 56.400 -0.010 0.000 0.777 94 E CB 1.809 31.616 29.700 0.179 0.000 1.205 94 E HN 0.699 nan 8.360 nan 0.000 0.414 95 L N 6.196 127.261 121.223 -0.263 0.000 2.255 95 L HA 0.400 4.741 4.340 0.003 0.000 0.289 95 L C -1.272 175.441 176.870 -0.262 0.000 1.046 95 L CA -0.001 54.635 54.840 -0.340 0.000 0.816 95 L CB 0.052 41.956 42.059 -0.258 0.000 1.197 95 L HN 0.620 nan 8.230 nan 0.000 0.427 96 H N 3.259 122.247 119.070 -0.135 0.000 2.894 96 H HA 0.675 5.232 4.556 0.003 0.000 0.368 96 H C -1.140 174.128 175.328 -0.100 0.000 1.181 96 H CA -1.382 54.597 56.048 -0.116 0.000 1.146 96 H CB 0.845 30.561 29.762 -0.077 0.000 1.839 96 H HN 0.430 nan 8.280 nan 0.000 0.557 97 I N 2.052 122.702 120.570 0.133 0.000 2.355 97 I HA 0.230 4.402 4.170 0.003 0.000 0.288 97 I C -0.792 175.415 176.117 0.151 0.000 0.999 97 I CA -0.458 60.901 61.300 0.098 0.000 1.163 97 I CB 0.760 38.767 38.000 0.011 0.000 1.316 97 I HN 0.616 nan 8.210 nan 0.000 0.454 98 H N 5.952 125.043 119.070 0.034 0.000 2.547 98 H HA 0.283 4.841 4.556 0.003 0.000 0.342 98 H C -0.397 174.920 175.328 -0.018 0.000 1.048 98 H CA -0.682 55.346 56.048 -0.033 0.000 1.204 98 H CB 1.169 30.872 29.762 -0.097 0.000 1.493 98 H HN 0.553 nan 8.280 nan 0.000 0.511 99 Q N 3.528 123.167 119.800 -0.268 0.000 2.435 99 Q HA -0.234 4.108 4.340 0.003 0.000 0.286 99 Q C 0.816 176.737 176.000 -0.131 0.000 1.229 99 Q CA 1.187 56.829 55.803 -0.268 0.000 0.884 99 Q CB -1.429 27.036 28.738 -0.455 0.000 1.245 99 Q HN 1.270 nan 8.270 nan 0.000 0.488 100 G N -1.124 107.643 108.800 -0.055 0.000 2.159 100 G HA2 -0.282 3.679 3.960 0.003 0.000 0.256 100 G HA3 -0.282 3.679 3.960 0.003 0.000 0.256 100 G C -0.259 174.634 174.900 -0.012 0.000 0.977 100 G CA 0.386 45.474 45.100 -0.020 0.000 0.652 100 G HN 0.117 nan 8.290 nan 0.000 0.531 101 K N -0.048 120.344 120.400 -0.014 0.000 2.345 101 K HA 0.627 4.948 4.320 0.003 0.000 0.255 101 K C -0.399 176.222 176.600 0.036 0.000 0.934 101 K CA -1.235 55.049 56.287 -0.005 0.000 0.801 101 K CB 2.353 34.834 32.500 -0.032 0.000 1.137 101 K HN 0.191 nan 8.250 nan 0.000 0.424 102 I N 1.492 122.082 120.570 0.033 0.000 2.441 102 I HA 0.407 4.579 4.170 0.003 0.000 0.287 102 I C 0.245 176.370 176.117 0.014 0.000 1.049 102 I CA 0.708 62.015 61.300 0.013 0.000 1.381 102 I CB 0.741 38.779 38.000 0.064 0.000 1.409 102 I HN 0.728 nan 8.210 nan 0.000 0.523 103 G N 5.479 114.253 108.800 -0.043 0.000 2.660 103 G HA2 0.625 4.587 3.960 0.003 0.000 0.290 103 G HA3 0.625 4.587 3.960 0.003 0.000 0.290 103 G C -2.035 172.650 174.900 -0.357 0.000 1.432 103 G CA -0.572 44.477 45.100 -0.085 0.000 0.807 103 G HN 0.453 nan 8.290 nan 0.000 0.485 104 V N 0.308 120.053 119.914 -0.281 0.000 2.604 104 V HA 0.656 4.778 4.120 0.003 0.000 0.305 104 V C -0.180 175.786 176.094 -0.213 0.000 1.043 104 V CA -0.845 61.194 62.300 -0.435 0.000 0.888 104 V CB 1.785 33.212 31.823 -0.660 0.000 0.995 104 V HN 0.841 nan 8.190 nan 0.000 0.429 105 K N 4.698 124.996 120.400 -0.171 0.000 2.292 105 K HA 0.762 5.084 4.320 0.003 0.000 0.257 105 K C -1.277 175.335 176.600 0.019 0.000 0.940 105 K CA -0.484 55.824 56.287 0.035 0.000 0.811 105 K CB 1.503 34.165 32.500 0.269 0.000 1.120 105 K HN 0.595 nan 8.250 nan 0.000 0.428 106 F N 0.655 120.420 119.950 -0.308 0.000 2.629 106 F HA 0.615 5.143 4.527 0.002 0.000 0.316 106 F C -1.199 174.171 175.800 -0.718 0.000 1.081 106 F CA -1.046 56.570 58.000 -0.640 0.000 0.954 106 F CB 1.633 40.362 39.000 -0.451 0.000 1.337 106 F HN 0.343 nan 8.300 nan 0.000 0.474 107 N N 0.688 118.875 118.700 -0.856 0.000 2.260 107 N HA 0.493 5.235 4.740 0.003 0.000 0.293 107 N C -0.545 174.764 175.510 -0.335 0.000 1.058 107 N CA -0.479 52.244 53.050 -0.544 0.000 0.824 107 N CB 2.589 40.791 38.487 -0.475 0.000 1.551 107 N HN 0.834 nan 8.380 nan 0.000 0.475 108 V N 0.024 119.854 119.914 -0.140 0.000 3.398 108 V HA 0.600 4.721 4.120 0.003 0.000 0.298 108 V C 0.971 177.062 176.094 -0.004 0.000 1.496 108 V CA 0.632 62.895 62.300 -0.063 0.000 1.044 108 V CB 0.416 32.253 31.823 0.023 0.000 0.880 108 V HN 0.797 nan 8.190 nan 0.000 0.443 109 G N 0.127 108.914 108.800 -0.021 0.000 3.211 109 G HA2 -0.141 3.821 3.960 0.003 0.000 0.202 109 G HA3 -0.141 3.821 3.960 0.003 0.000 0.202 109 G C 0.577 175.472 174.900 -0.008 0.000 1.035 109 G CA 0.535 45.637 45.100 0.003 0.000 0.846 109 G HN 0.362 nan 8.290 nan 0.000 0.464 110 T N 0.747 115.287 114.554 -0.024 0.000 3.440 110 T HA 0.356 4.708 4.350 0.003 0.000 0.209 110 T C 0.112 174.781 174.700 -0.053 0.000 0.906 110 T CA 0.835 62.918 62.100 -0.029 0.000 1.757 110 T CB 0.161 69.015 68.868 -0.024 0.000 1.568 110 T HN 0.202 nan 8.240 nan 0.000 0.454 111 D N 1.176 121.522 120.400 -0.090 0.000 2.350 111 D HA 0.329 4.970 4.640 0.003 0.000 0.238 111 D C -1.206 174.978 176.300 -0.193 0.000 0.989 111 D CA -0.477 53.456 54.000 -0.111 0.000 0.921 111 D CB 1.515 42.256 40.800 -0.099 0.000 1.297 111 D HN 0.156 nan 8.370 nan 0.000 0.490 112 D N 1.084 121.390 120.400 -0.158 0.000 2.417 112 D HA 0.234 4.876 4.640 0.003 0.000 0.250 112 D C -0.117 176.010 176.300 -0.288 0.000 1.166 112 D CA 0.430 54.306 54.000 -0.207 0.000 0.881 112 D CB 0.735 41.494 40.800 -0.069 0.000 1.164 112 D HN 0.202 nan 8.370 nan 0.000 0.467 113 I N 1.864 122.119 120.570 -0.525 0.000 2.410 113 I HA 0.424 4.596 4.170 0.003 0.000 0.286 113 I C -0.138 175.714 176.117 -0.441 0.000 1.009 113 I CA -0.654 60.310 61.300 -0.560 0.000 1.111 113 I CB 1.815 39.255 38.000 -0.933 0.000 1.262 113 I HN 0.270 nan 8.210 nan 0.000 0.443 114 A N 7.355 130.075 122.820 -0.168 0.000 2.337 114 A HA 0.888 5.210 4.320 0.003 0.000 0.329 114 A C -0.966 176.639 177.584 0.036 0.000 1.146 114 A CA -0.551 51.467 52.037 -0.031 0.000 0.800 114 A CB 1.308 20.322 19.000 0.024 0.000 1.220 114 A HN 0.743 nan 8.150 nan 0.000 0.472 115 I N 0.860 121.484 120.570 0.090 0.000 2.619 115 I HA 0.561 4.733 4.170 0.003 0.000 0.292 115 I C -0.888 175.281 176.117 0.086 0.000 1.100 115 I CA -0.207 61.159 61.300 0.111 0.000 1.043 115 I CB 1.646 39.764 38.000 0.196 0.000 1.239 115 I HN 0.815 nan 8.210 nan 0.000 0.420 116 E N 5.334 125.575 120.200 0.069 0.000 2.308 116 E HA 0.218 4.570 4.350 0.003 0.000 0.275 116 E C -1.512 175.106 176.600 0.030 0.000 0.890 116 E CA -0.696 55.736 56.400 0.053 0.000 0.754 116 E CB 1.906 31.641 29.700 0.058 0.000 1.207 116 E HN 0.533 nan 8.360 nan 0.000 0.426 117 E N 2.169 122.378 120.200 0.015 0.000 1.893 117 E HA 0.154 4.506 4.350 0.003 0.000 0.269 117 E C -0.576 175.979 176.600 -0.075 0.000 1.129 117 E CA 0.165 56.547 56.400 -0.031 0.000 0.904 117 E CB 0.303 29.986 29.700 -0.029 0.000 1.077 117 E HN 0.371 nan 8.360 nan 0.000 0.407 118 S N 3.911 119.566 115.700 -0.075 0.000 2.607 118 S HA 0.074 4.546 4.470 0.003 0.000 0.224 118 S C 0.869 175.395 174.600 -0.125 0.000 0.969 118 S CA 0.132 58.285 58.200 -0.079 0.000 0.927 118 S CB 0.039 63.208 63.200 -0.051 0.000 0.772 118 S HN 0.497 nan 8.310 nan 0.000 0.533 119 N N 1.082 119.663 118.700 -0.198 0.000 2.612 119 N HA 0.217 4.958 4.740 0.003 0.000 0.224 119 N C 0.507 175.787 175.510 -0.382 0.000 1.051 119 N CA 0.206 53.096 53.050 -0.268 0.000 0.889 119 N CB -0.132 38.177 38.487 -0.297 0.000 1.449 119 N HN 0.255 nan 8.380 nan 0.000 0.442 120 A N 2.049 124.539 122.820 -0.549 0.000 2.524 120 A HA 0.264 4.586 4.320 0.003 0.000 0.250 120 A C 0.337 177.727 177.584 -0.324 0.000 1.078 120 A CA -0.002 51.623 52.037 -0.687 0.000 0.761 120 A CB -0.475 17.980 19.000 -0.908 0.000 1.012 120 A HN 0.225 nan 8.150 nan 0.000 0.500 121 I N 3.548 123.989 120.570 -0.215 0.000 2.436 121 I HA 0.074 4.246 4.170 0.003 0.000 0.289 121 I C 0.696 176.727 176.117 -0.143 0.000 1.083 121 I CA 0.141 61.381 61.300 -0.099 0.000 1.372 121 I CB 0.659 38.650 38.000 -0.015 0.000 1.408 121 I HN 0.761 nan 8.210 nan 0.000 0.516 122 I N 2.280 122.785 120.570 -0.109 0.000 4.240 122 I HA 0.186 4.358 4.170 0.003 0.000 0.331 122 I C 0.768 177.031 176.117 0.244 0.000 1.381 122 I CA 0.123 61.324 61.300 -0.165 0.000 1.136 122 I CB -0.172 37.820 38.000 -0.013 0.000 1.137 122 I HN 0.496 nan 8.210 nan 0.000 0.411 123 N N 0.836 119.647 118.700 0.185 0.000 2.453 123 N HA 0.024 4.765 4.740 0.003 0.000 0.270 123 N C 0.213 175.816 175.510 0.155 0.000 1.195 123 N CA 0.018 53.184 53.050 0.194 0.000 0.902 123 N CB -0.586 37.972 38.487 0.118 0.000 1.186 123 N HN 0.499 nan 8.380 nan 0.000 0.510 124 D N -1.594 118.923 120.400 0.196 0.000 2.342 124 D HA 0.175 4.816 4.640 0.003 0.000 0.221 124 D C 1.200 177.579 176.300 0.131 0.000 1.101 124 D CA 0.190 54.281 54.000 0.151 0.000 0.837 124 D CB -0.363 40.538 40.800 0.168 0.000 0.938 124 D HN 0.308 nan 8.370 nan 0.000 0.508 125 G N 0.324 109.209 108.800 0.143 0.000 2.267 125 G HA2 -0.348 3.614 3.960 0.003 0.000 0.257 125 G HA3 -0.348 3.614 3.960 0.003 0.000 0.257 125 G C 0.424 175.379 174.900 0.091 0.000 0.998 125 G CA 0.418 45.583 45.100 0.110 0.000 0.620 125 G HN 0.491 nan 8.290 nan 0.000 0.529 126 K N -0.520 119.919 120.400 0.065 0.000 2.138 126 K HA 0.533 4.855 4.320 0.003 0.000 0.251 126 K C 0.062 176.505 176.600 -0.262 0.000 1.015 126 K CA -0.818 55.424 56.287 -0.074 0.000 0.917 126 K CB 0.457 32.889 32.500 -0.113 0.000 1.021 126 K HN 0.217 nan 8.250 nan 0.000 0.485 127 Y N 2.256 122.307 120.300 -0.414 0.000 2.319 127 Y HA 0.124 4.675 4.550 0.002 0.000 0.328 127 Y C -0.605 174.853 175.900 -0.738 0.000 1.133 127 Y CA 0.198 58.052 58.100 -0.410 0.000 1.265 127 Y CB 0.552 38.889 38.460 -0.204 0.000 1.218 127 Y HN 0.475 nan 8.280 nan 0.000 0.508 128 H N 4.384 122.833 119.070 -1.034 0.000 2.954 128 H HA 0.385 4.942 4.556 0.002 0.000 0.361 128 H C -1.357 173.366 175.328 -1.007 0.000 1.122 128 H CA -0.794 54.726 56.048 -0.881 0.000 1.217 128 H CB 1.620 30.903 29.762 -0.798 0.000 1.776 128 H HN 0.480 nan 8.280 nan 0.000 0.533 129 V N 2.965 122.646 119.914 -0.389 0.000 2.370 129 V HA 0.204 4.326 4.120 0.003 0.000 0.279 129 V C 0.302 176.408 176.094 0.020 0.000 1.029 129 V CA -0.700 61.493 62.300 -0.178 0.000 0.870 129 V CB 1.785 33.581 31.823 -0.044 0.000 0.984 129 V HN 0.439 nan 8.190 nan 0.000 0.451 130 V N 7.074 127.070 119.914 0.137 0.000 2.483 130 V HA 0.625 4.747 4.120 0.003 0.000 0.295 130 V C -0.174 176.024 176.094 0.174 0.000 1.035 130 V CA -0.554 61.868 62.300 0.203 0.000 0.896 130 V CB 1.686 33.693 31.823 0.307 0.000 0.986 130 V HN 0.942 nan 8.190 nan 0.000 0.447 131 R N 5.838 126.436 120.500 0.164 0.000 2.439 131 R HA 0.484 4.826 4.340 0.003 0.000 0.310 131 R C -1.542 174.879 176.300 0.203 0.000 0.955 131 R CA -0.375 55.819 56.100 0.158 0.000 0.853 131 R CB 2.203 32.557 30.300 0.090 0.000 1.171 131 R HN 0.694 nan 8.270 nan 0.000 0.449 132 F N 2.174 122.161 119.950 0.062 0.000 2.508 132 F HA 0.559 5.088 4.527 0.003 0.000 0.325 132 F C -0.458 175.357 175.800 0.026 0.000 1.090 132 F CA -0.311 57.710 58.000 0.034 0.000 0.945 132 F CB 1.982 40.999 39.000 0.028 0.000 1.156 132 F HN 0.516 nan 8.300 nan 0.000 0.463 133 T N 3.756 117.794 114.554 -0.860 0.000 2.906 133 T HA 0.598 4.949 4.350 0.003 0.000 0.295 133 T C -1.327 172.671 174.700 -1.170 0.000 1.075 133 T CA -0.986 60.638 62.100 -0.792 0.000 1.005 133 T CB 2.022 70.685 68.868 -0.342 0.000 1.136 133 T HN 0.953 nan 8.240 nan 0.000 0.498 134 R N 0.751 120.806 120.500 -0.743 0.000 2.621 134 R HA 0.615 4.956 4.340 0.003 0.000 0.284 134 R C -1.453 174.676 176.300 -0.284 0.000 0.998 134 R CA -0.560 55.193 56.100 -0.578 0.000 0.895 134 R CB 2.099 32.059 30.300 -0.566 0.000 1.195 134 R HN 0.708 nan 8.270 nan 0.000 0.450 135 S N 2.836 118.419 115.700 -0.195 0.000 2.395 135 S HA 0.457 4.929 4.470 0.003 0.000 0.207 135 S C 0.379 174.959 174.600 -0.034 0.000 1.454 135 S CA 0.469 58.614 58.200 -0.093 0.000 1.211 135 S CB 0.607 63.767 63.200 -0.067 0.000 1.093 135 S HN 1.055 nan 8.310 nan 0.000 0.472 136 G N 3.932 112.722 108.800 -0.016 0.000 2.602 136 G HA2 -0.335 3.627 3.960 0.003 0.000 0.310 136 G HA3 -0.335 3.627 3.960 0.003 0.000 0.310 136 G C 1.073 176.032 174.900 0.099 0.000 1.183 136 G CA 0.360 45.482 45.100 0.037 0.000 0.979 136 G HN 1.301 nan 8.290 nan 0.000 0.545 137 G N 0.730 109.604 108.800 0.122 0.000 2.464 137 G HA2 0.145 4.107 3.960 0.003 0.000 0.217 137 G HA3 0.145 4.107 3.960 0.003 0.000 0.217 137 G C 0.718 175.730 174.900 0.187 0.000 1.138 137 G CA 1.039 46.252 45.100 0.187 0.000 0.793 137 G HN 0.764 nan 8.290 nan 0.000 0.539 138 N N 1.186 119.925 118.700 0.066 0.000 2.492 138 N HA 0.502 5.244 4.740 0.003 0.000 0.260 138 N C -0.133 175.304 175.510 -0.121 0.000 1.215 138 N CA 0.380 53.378 53.050 -0.087 0.000 0.923 138 N CB 1.448 39.859 38.487 -0.127 0.000 1.092 138 N HN 0.288 nan 8.380 nan 0.000 0.448 139 A N 0.246 122.946 122.820 -0.200 0.000 2.539 139 A HA 0.762 5.084 4.320 0.003 0.000 0.296 139 A C -0.412 177.018 177.584 -0.256 0.000 1.073 139 A CA -0.715 51.193 52.037 -0.215 0.000 0.700 139 A CB 1.198 20.287 19.000 0.150 0.000 1.296 139 A HN 0.645 nan 8.150 nan 0.000 0.405 140 T N -0.963 113.422 114.554 -0.282 0.000 2.907 140 T HA 0.739 5.091 4.350 0.003 0.000 0.292 140 T C -1.037 173.633 174.700 -0.051 0.000 1.043 140 T CA -0.611 61.403 62.100 -0.143 0.000 1.003 140 T CB 1.383 70.177 68.868 -0.123 0.000 1.084 140 T HN 1.183 nan 8.240 nan 0.000 0.483 141 L N 0.895 122.151 121.223 0.054 0.000 2.401 141 L HA 0.694 5.036 4.340 0.003 0.000 0.266 141 L C -1.109 175.826 176.870 0.108 0.000 0.991 141 L CA -0.336 54.584 54.840 0.134 0.000 0.818 141 L CB 2.194 44.360 42.059 0.178 0.000 1.321 141 L HN 0.905 nan 8.230 nan 0.000 0.413 142 Q N 3.195 123.071 119.800 0.126 0.000 2.268 142 Q HA 0.570 4.912 4.340 0.003 0.000 0.266 142 Q C -2.112 173.983 176.000 0.158 0.000 1.006 142 Q CA -0.542 55.340 55.803 0.132 0.000 0.824 142 Q CB 2.639 31.435 28.738 0.097 0.000 1.306 142 Q HN 0.536 nan 8.270 nan 0.000 0.424 143 V N 4.104 124.146 119.914 0.213 0.000 2.555 143 V HA 0.318 4.439 4.120 0.003 0.000 0.302 143 V C 0.277 176.545 176.094 0.289 0.000 1.038 143 V CA -0.326 62.122 62.300 0.246 0.000 0.887 143 V CB 1.689 33.669 31.823 0.261 0.000 0.991 143 V HN 0.974 nan 8.190 nan 0.000 0.434 144 D N 3.135 123.628 120.400 0.156 0.000 3.740 144 D HA -0.256 4.385 4.640 0.003 0.000 0.147 144 D C 1.155 177.417 176.300 -0.062 0.000 0.885 144 D CA 1.969 55.992 54.000 0.039 0.000 1.051 144 D CB -0.752 40.060 40.800 0.021 0.000 0.480 144 D HN 0.653 nan 8.370 nan 0.000 0.469 145 S N -0.374 115.160 115.700 -0.277 0.000 2.575 145 S HA 0.162 4.634 4.470 0.003 0.000 0.237 145 S C -0.101 174.322 174.600 -0.294 0.000 0.975 145 S CA -0.504 57.536 58.200 -0.267 0.000 0.960 145 S CB -0.005 63.017 63.200 -0.297 0.000 0.822 145 S HN 0.231 nan 8.310 nan 0.000 0.472 146 W N 3.125 124.438 121.300 0.022 0.000 2.137 146 W HA 0.269 4.930 4.660 0.003 0.000 0.344 146 W C -2.454 174.078 176.519 0.021 0.000 1.286 146 W CA -1.884 55.472 57.345 0.019 0.000 1.240 146 W CB -0.416 29.053 29.460 0.015 0.000 1.141 146 W HN 0.032 nan 8.180 nan 0.000 0.579 147 P HA 0.014 nan 4.420 nan 0.000 0.269 147 P C -0.560 176.826 177.300 0.144 0.000 1.215 147 P CA -0.356 62.841 63.100 0.161 0.000 0.780 147 P CB 0.318 32.105 31.700 0.145 0.000 0.898 148 V N 3.814 123.788 119.914 0.100 0.000 2.540 148 V HA -0.032 4.090 4.120 0.003 0.000 0.297 148 V C 0.805 176.947 176.094 0.081 0.000 1.024 148 V CA 0.539 62.889 62.300 0.083 0.000 1.105 148 V CB -0.597 31.261 31.823 0.058 0.000 0.938 148 V HN 0.343 nan 8.190 nan 0.000 0.482 149 I N 5.295 125.910 120.570 0.075 0.000 2.365 149 I HA 0.380 4.551 4.170 0.003 0.000 0.291 149 I C 0.348 176.489 176.117 0.041 0.000 1.004 149 I CA 0.089 61.428 61.300 0.065 0.000 1.311 149 I CB 1.056 39.093 38.000 0.062 0.000 1.401 149 I HN 0.678 nan 8.210 nan 0.000 0.491 150 E N 5.975 126.200 120.200 0.041 0.000 2.277 150 E HA 0.626 4.977 4.350 0.003 0.000 0.266 150 E C -0.850 175.710 176.600 -0.067 0.000 0.901 150 E CA -1.092 55.284 56.400 -0.040 0.000 0.782 150 E CB 2.228 31.982 29.700 0.089 0.000 1.228 150 E HN 0.343 nan 8.360 nan 0.000 0.424 151 R N 2.155 122.485 120.500 -0.282 0.000 2.518 151 R HA 0.255 4.597 4.340 0.003 0.000 0.296 151 R C -1.643 174.457 176.300 -0.334 0.000 1.080 151 R CA -0.628 55.381 56.100 -0.152 0.000 0.922 151 R CB 1.025 31.311 30.300 -0.025 0.000 1.184 151 R HN 0.566 nan 8.270 nan 0.000 0.445 152 Y N 3.478 123.804 120.300 0.043 0.000 2.587 152 Y HA 0.306 4.858 4.550 0.003 0.000 0.328 152 Y C -1.556 174.361 175.900 0.027 0.000 0.980 152 Y CA -2.407 55.715 58.100 0.037 0.000 1.272 152 Y CB 0.719 39.194 38.460 0.025 0.000 1.094 152 Y HN 0.341 nan 8.280 nan 0.000 0.503 153 P HA 0.448 nan 4.420 nan 0.000 0.274 153 P C -0.424 176.913 177.300 0.061 0.000 1.231 153 P CA -0.279 62.858 63.100 0.062 0.000 0.790 153 P CB 1.557 33.265 31.700 0.013 0.000 0.951 158 L N 0.867 122.106 121.223 0.027 0.000 2.439 158 L HA 0.578 4.920 4.340 0.003 0.000 0.259 158 L C 1.381 178.281 176.870 0.050 0.000 1.129 158 L CA 0.283 55.143 54.840 0.033 0.000 0.803 158 L CB 1.152 43.227 42.059 0.027 0.000 1.161 158 L HN 0.995 nan 8.230 nan 0.000 0.462 159 T N -2.768 111.816 114.554 0.050 0.000 2.980 159 T HA 0.342 4.694 4.350 0.003 0.000 0.252 159 T C 0.446 175.184 174.700 0.063 0.000 0.962 159 T CA -0.160 61.972 62.100 0.054 0.000 0.932 159 T CB 0.106 68.998 68.868 0.039 0.000 1.188 159 T HN 0.209 nan 8.240 nan 0.000 0.500 160 I N 2.808 123.419 120.570 0.069 0.000 2.325 160 I HA 0.361 4.533 4.170 0.003 0.000 0.291 160 I C -0.520 175.698 176.117 0.168 0.000 1.019 160 I CA -1.062 60.295 61.300 0.095 0.000 1.302 160 I CB 0.922 38.960 38.000 0.063 0.000 1.401 160 I HN 0.080 nan 8.210 nan 0.000 0.485 161 F N 6.945 126.901 119.950 0.010 0.000 2.494 161 F HA 0.237 4.766 4.527 0.003 0.000 0.351 161 F C 0.326 176.121 175.800 -0.009 0.000 1.205 161 F CA -0.964 57.047 58.000 0.018 0.000 1.125 161 F CB -0.716 38.304 39.000 0.033 0.000 1.268 161 F HN 0.445 nan 8.300 nan 0.000 0.593 162 N N 2.422 121.290 118.700 0.281 0.000 2.520 162 N HA 0.102 4.844 4.740 0.003 0.000 0.273 162 N C 0.262 175.764 175.510 -0.013 0.000 1.155 162 N CA 0.185 53.285 53.050 0.084 0.000 0.967 162 N CB 0.813 39.349 38.487 0.082 0.000 1.092 162 N HN 0.538 nan 8.380 nan 0.000 0.457 163 S N 0.720 116.353 115.700 -0.112 0.000 3.405 163 S HA -0.245 4.227 4.470 0.003 0.000 0.373 163 S C -0.486 173.999 174.600 -0.191 0.000 0.939 163 S CA 0.214 58.327 58.200 -0.145 0.000 1.295 163 S CB -1.213 61.953 63.200 -0.058 0.000 0.919 163 S HN 0.532 nan 8.310 nan 0.000 0.535 164 Q N 0.975 120.530 119.800 -0.409 0.000 2.313 164 Q HA 0.508 4.849 4.340 0.003 0.000 0.266 164 Q C 1.083 176.955 176.000 -0.213 0.000 0.989 164 Q CA 0.476 56.002 55.803 -0.462 0.000 0.890 164 Q CB 0.954 29.184 28.738 -0.848 0.000 1.200 164 Q HN 0.623 nan 8.270 nan 0.000 0.396 165 A N 2.220 125.133 122.820 0.155 0.000 2.141 165 A HA 0.193 4.515 4.320 0.003 0.000 0.201 165 A C 0.179 177.990 177.584 0.378 0.000 1.344 165 A CA 0.289 52.512 52.037 0.310 0.000 0.971 165 A CB 0.843 19.923 19.000 0.134 0.000 1.035 165 A HN 0.645 nan 8.150 nan 0.000 0.480 166 T N -0.132 114.617 114.554 0.326 0.000 2.952 166 T HA 0.624 4.976 4.350 0.003 0.000 0.305 166 T C -0.811 173.978 174.700 0.149 0.000 1.064 166 T CA -0.183 62.003 62.100 0.142 0.000 1.008 166 T CB 1.611 70.521 68.868 0.070 0.000 1.078 166 T HN 0.162 nan 8.240 nan 0.000 0.459 167 I N 3.168 123.757 120.570 0.032 0.000 2.307 167 I HA 0.404 4.576 4.170 0.003 0.000 0.289 167 I C -0.492 175.615 176.117 -0.017 0.000 1.021 167 I CA -0.767 60.529 61.300 -0.006 0.000 1.224 167 I CB 0.798 38.760 38.000 -0.064 0.000 1.376 167 I HN 0.513 nan 8.210 nan 0.000 0.470 168 I N 7.619 128.178 120.570 -0.017 0.000 2.330 168 I HA 0.382 4.554 4.170 0.003 0.000 0.289 168 I C -0.296 175.796 176.117 -0.043 0.000 1.001 168 I CA -0.342 60.947 61.300 -0.019 0.000 1.193 168 I CB 1.236 39.233 38.000 -0.005 0.000 1.345 168 I HN 0.413 nan 8.210 nan 0.000 0.461 169 I N 5.858 126.406 120.570 -0.036 0.000 2.355 169 I HA 0.518 4.690 4.170 0.003 0.000 0.288 169 I C 0.867 176.968 176.117 -0.026 0.000 0.999 169 I CA -0.064 61.197 61.300 -0.066 0.000 1.163 169 I CB 1.487 39.455 38.000 -0.055 0.000 1.316 169 I HN 0.877 nan 8.210 nan 0.000 0.454 170 G N 3.470 112.179 108.800 -0.152 0.000 2.205 170 G HA2 0.046 4.008 3.960 0.003 0.000 0.180 170 G HA3 0.046 4.008 3.960 0.003 0.000 0.180 170 G C 0.658 175.541 174.900 -0.028 0.000 1.004 170 G CA -0.141 44.849 45.100 -0.184 0.000 0.670 170 G HN 1.312 nan 8.290 nan 0.000 0.496 171 G N 0.612 109.396 108.800 -0.027 0.000 2.565 171 G HA2 0.253 4.214 3.960 0.003 0.000 0.295 171 G HA3 0.253 4.214 3.960 0.003 0.000 0.295 171 G C 1.292 176.211 174.900 0.031 0.000 1.165 171 G CA 3.255 48.355 45.100 0.000 0.000 0.977 171 G HN 2.535 nan 8.290 nan 0.000 0.546 172 K N -2.746 117.680 120.400 0.043 0.000 10.650 172 K HA 0.022 4.344 4.320 0.003 0.000 0.497 172 K C 2.374 178.990 176.600 0.025 0.000 0.451 172 K CA 3.641 59.958 56.287 0.051 0.000 1.788 172 K CB -2.265 nan 32.500 nan 0.000 0.796 172 K HN 2.802 nan 8.250 nan 0.000 1.210 173 E N 1.443 121.657 120.200 0.023 0.000 1.972 173 E HA 0.528 4.880 4.350 0.003 0.000 0.292 173 E C 0.921 177.519 176.600 -0.005 0.000 1.193 173 E CA 1.568 57.972 56.400 0.007 0.000 1.228 173 E CB -1.068 nan 29.700 nan 0.000 1.167 173 E HN 2.230 nan 8.360 nan 0.000 0.479 174 Q N -1.392 118.400 119.800 -0.013 0.000 1.436 174 Q HA 0.425 4.767 4.340 0.003 0.000 0.133 174 Q C 1.472 177.448 176.000 -0.040 0.000 0.687 174 Q CA 1.092 56.877 55.803 -0.031 0.000 0.681 174 Q CB -1.506 nan 28.738 nan 0.000 1.190 174 Q HN 2.143 nan 8.270 nan 0.000 0.322 175 G N -0.324 108.458 108.800 -0.031 0.000 2.358 175 G HA2 -0.195 3.767 3.960 0.003 0.000 0.224 175 G HA3 -0.195 3.767 3.960 0.003 0.000 0.224 175 G C 0.402 175.286 174.900 -0.028 0.000 1.073 175 G CA 0.440 45.517 45.100 -0.038 0.000 0.635 175 G HN 1.071 nan 8.290 nan 0.000 0.509 176 Q N 1.372 121.160 119.800 -0.019 0.000 2.589 176 Q HA 0.393 4.735 4.340 0.003 0.000 0.245 176 Q C -2.837 173.173 176.000 0.018 0.000 0.931 176 Q CA -1.665 54.133 55.803 -0.008 0.000 0.730 176 Q CB 3.183 31.909 28.738 -0.020 0.000 1.315 176 Q HN 0.353 nan 8.270 nan 0.000 0.469 177 P HA -0.007 nan 4.420 nan 0.000 0.271 177 P C -0.874 176.466 177.300 0.066 0.000 1.216 177 P CA -0.128 63.011 63.100 0.064 0.000 0.771 177 P CB 0.484 32.225 31.700 0.068 0.000 0.864 178 F N 2.088 121.970 119.950 -0.114 0.000 2.396 178 F HA 0.458 4.990 4.527 0.008 0.000 0.343 178 F C 0.237 175.984 175.800 -0.088 0.000 1.104 178 F CA 0.241 58.117 58.000 -0.207 0.000 1.161 178 F CB 0.764 39.477 39.000 -0.478 0.000 1.146 178 F HN 0.385 nan 8.300 nan 0.000 0.522 179 Q N 3.996 123.316 119.800 -0.799 0.000 2.325 179 Q HA 0.752 5.093 4.340 0.003 0.000 0.270 179 Q C -0.239 175.212 176.000 -0.915 0.000 1.020 179 Q CA -0.332 55.163 55.803 -0.512 0.000 0.785 179 Q CB 1.195 29.794 28.738 -0.232 0.000 1.259 179 Q HN 1.638 nan 8.270 nan 0.000 0.452 180 G N 0.222 108.804 108.800 -0.363 0.000 2.334 180 G HA2 0.285 4.246 3.960 0.003 0.000 0.249 180 G HA3 0.285 4.246 3.960 0.003 0.000 0.249 180 G C -1.544 173.644 174.900 0.479 0.000 1.327 180 G CA -0.365 44.703 45.100 -0.054 0.000 0.979 180 G HN 0.830 nan 8.290 nan 0.000 0.471 181 Q N 0.139 120.283 119.800 0.573 0.000 2.309 181 Q HA 0.596 4.938 4.340 0.003 0.000 0.270 181 Q C -1.055 175.247 176.000 0.504 0.000 1.023 181 Q CA -0.485 55.631 55.803 0.521 0.000 0.758 181 Q CB 2.478 31.421 28.738 0.342 0.000 1.247 181 Q HN 0.460 nan 8.270 nan 0.000 0.455 182 L N 2.065 123.558 121.223 0.451 0.000 2.313 182 L HA 0.595 4.936 4.340 0.003 0.000 0.283 182 L C -0.107 176.948 176.870 0.308 0.000 1.013 182 L CA -0.523 54.493 54.840 0.295 0.000 0.816 182 L CB 1.599 43.721 42.059 0.106 0.000 1.236 182 L HN 0.617 nan 8.230 nan 0.000 0.419 183 S N 0.244 116.114 115.700 0.283 0.000 2.570 183 S HA 0.745 5.217 4.470 0.003 0.000 0.286 183 S C 0.323 175.058 174.600 0.225 0.000 1.099 183 S CA -0.296 58.056 58.200 0.255 0.000 0.913 183 S CB 1.871 65.223 63.200 0.253 0.000 1.085 183 S HN 1.059 nan 8.310 nan 0.000 0.480 184 G N 0.587 109.500 108.800 0.188 0.000 2.371 184 G HA2 -0.187 3.775 3.960 0.003 0.000 0.299 184 G HA3 -0.187 3.775 3.960 0.003 0.000 0.299 184 G C -0.372 174.637 174.900 0.182 0.000 1.014 184 G CA 0.210 45.413 45.100 0.171 0.000 1.097 184 G HN 1.271 nan 8.290 nan 0.000 0.512 185 L N 1.257 122.580 121.223 0.167 0.000 2.369 185 L HA 0.680 5.022 4.340 0.003 0.000 0.279 185 L C -0.056 176.933 176.870 0.198 0.000 1.108 185 L CA -1.355 53.582 54.840 0.162 0.000 0.852 185 L CB 0.241 42.359 42.059 0.098 0.000 1.169 185 L HN 0.327 nan 8.230 nan 0.000 0.452 186 Y N 6.004 126.369 120.300 0.108 0.000 2.341 186 Y HA 0.488 5.039 4.550 0.002 0.000 0.338 186 Y C -1.786 174.229 175.900 0.192 0.000 0.965 186 Y CA -0.854 57.313 58.100 0.112 0.000 1.108 186 Y CB 1.113 39.622 38.460 0.082 0.000 1.180 186 Y HN 0.650 nan 8.280 nan 0.000 0.458 187 Y N 6.995 127.068 120.300 -0.378 0.000 2.331 187 Y HA 0.309 4.861 4.550 0.003 0.000 0.326 187 Y C -0.217 175.411 175.900 -0.453 0.000 1.020 187 Y CA -1.418 56.525 58.100 -0.262 0.000 1.136 187 Y CB 0.701 39.135 38.460 -0.043 0.000 1.157 187 Y HN 0.877 nan 8.280 nan 0.000 0.444 188 N N 4.214 122.367 118.700 -0.912 0.000 2.701 188 N HA -0.235 4.506 4.740 0.003 0.000 0.250 188 N C 0.971 176.170 175.510 -0.519 0.000 1.046 188 N CA 2.052 54.695 53.050 -0.677 0.000 0.733 188 N CB -1.061 36.967 38.487 -0.764 0.000 0.973 188 N HN 1.385 nan 8.380 nan 0.000 0.541 189 G N -1.988 106.308 108.800 -0.841 0.000 2.313 189 G HA2 -0.278 3.684 3.960 0.003 0.000 0.215 189 G HA3 -0.278 3.684 3.960 0.003 0.000 0.215 189 G C -0.016 174.678 174.900 -0.343 0.000 1.023 189 G CA 0.050 44.899 45.100 -0.420 0.000 0.626 189 G HN 0.329 nan 8.290 nan 0.000 0.503 190 L N 1.884 122.908 121.223 -0.331 0.000 2.342 190 L HA 0.335 4.677 4.340 0.003 0.000 0.285 190 L C 0.515 177.283 176.870 -0.171 0.000 1.095 190 L CA -0.205 54.515 54.840 -0.200 0.000 0.843 190 L CB 0.804 42.762 42.059 -0.169 0.000 1.201 190 L HN 0.105 nan 8.230 nan 0.000 0.445 191 K N 2.920 123.268 120.400 -0.087 0.000 2.243 191 K HA 0.070 4.391 4.320 0.003 0.000 0.232 191 K C 1.187 177.762 176.600 -0.042 0.000 1.237 191 K CA -0.314 55.973 56.287 0.000 0.000 1.161 191 K CB 0.314 32.848 32.500 0.057 0.000 1.505 191 K HN 0.486 nan 8.250 nan 0.000 0.271 192 V N 1.055 120.916 119.914 -0.087 0.000 2.287 192 V HA -0.318 3.804 4.120 0.003 0.000 0.248 192 V C 2.057 178.114 176.094 -0.062 0.000 1.053 192 V CA 1.615 63.816 62.300 -0.166 0.000 1.027 192 V CB -0.622 31.081 31.823 -0.200 0.000 0.646 192 V HN 0.647 nan 8.190 nan 0.000 0.447 193 L N 0.285 121.526 121.223 0.031 0.000 2.083 193 L HA -0.192 4.149 4.340 0.003 0.000 0.209 193 L C 2.471 179.456 176.870 0.191 0.000 1.083 193 L CA 1.858 56.788 54.840 0.149 0.000 0.752 193 L CB -0.782 41.419 42.059 0.237 0.000 0.899 193 L HN 0.413 nan 8.230 nan 0.000 0.433 194 N N 0.060 118.824 118.700 0.106 0.000 2.166 194 N HA -0.163 4.579 4.740 0.003 0.000 0.186 194 N C 1.710 177.255 175.510 0.058 0.000 1.019 194 N CA 1.273 54.371 53.050 0.080 0.000 0.856 194 N CB -0.296 38.223 38.487 0.053 0.000 0.993 194 N HN 0.273 nan 8.380 nan 0.000 0.426 195 M N 0.007 119.617 119.600 0.016 0.000 2.629 195 M HA 0.015 4.497 4.480 0.003 0.000 0.257 195 M C 0.616 176.931 176.300 0.025 0.000 1.071 195 M CA 0.315 55.610 55.300 -0.009 0.000 1.077 195 M CB -0.115 32.428 32.600 -0.095 0.000 1.423 195 M HN 0.128 nan 8.290 nan 0.000 0.508 209 V N 0.188 119.988 119.914 -0.190 0.000 2.445 209 V HA 0.954 5.076 4.120 0.003 0.000 0.283 209 V C -0.025 175.977 176.094 -0.154 0.000 1.014 209 V CA 0.210 62.270 62.300 -0.399 0.000 0.852 209 V CB 0.759 32.053 31.823 -0.881 0.000 1.021 209 V HN 1.355 nan 8.190 nan 0.000 0.435 210 R N 4.637 125.102 120.500 -0.059 0.000 2.604 210 R HA 0.852 5.194 4.340 0.003 0.000 0.287 210 R C -0.362 175.964 176.300 0.042 0.000 0.970 210 R CA -0.283 55.839 56.100 0.035 0.000 0.946 210 R CB 1.356 31.654 30.300 -0.004 0.000 1.127 210 R HN 1.060 nan 8.270 nan 0.000 0.473 211 L N 0.000 121.183 121.223 -0.067 0.000 2.949 211 L HA 0.000 4.342 4.340 0.003 0.000 0.249 211 L CA 0.000 54.580 54.840 -0.433 0.000 0.813 211 L CB 0.000 41.831 42.059 -0.381 0.000 0.961 211 L HN 0.000 nan 8.230 nan 0.000 0.502