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 1u8w_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEQTFIMIKP DGVQRGLIGE VICRFEKKGF TLKGLKLISV ERSFAEKHYE DATA SEQUENCE DLSSKSFFSG LVDYIVSGPV VAMIWEGKNV VLTGRKIIGA TNPAASEPGT DATA SEQUENCE IRGDFAIDIG RNVIHGSDSV ESARKEIALW FPDGPVNWQS SVHPWVYET 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 E N 1.777 121.989 120.200 0.020 0.000 2.481 2 E HA 0.095 4.445 4.350 0.000 0.000 0.263 2 E C -1.172 175.440 176.600 0.020 0.000 0.992 2 E CA 0.689 57.105 56.400 0.027 0.000 0.938 2 E CB 0.610 30.335 29.700 0.042 0.000 0.933 2 E HN 0.510 nan 8.360 nan 0.000 0.453 3 Q N 1.677 121.487 119.800 0.017 0.000 2.433 3 Q HA 0.466 4.806 4.340 0.000 0.000 0.279 3 Q C -0.876 175.143 176.000 0.033 0.000 1.105 3 Q CA -0.848 54.964 55.803 0.015 0.000 0.815 3 Q CB 2.453 31.195 28.738 0.007 0.000 1.403 3 Q HN 0.521 nan 8.270 nan 0.000 0.435 4 T N -0.056 114.526 114.554 0.047 0.000 2.864 4 T HA 0.612 4.962 4.350 0.000 0.000 0.299 4 T C -2.102 172.692 174.700 0.157 0.000 1.166 4 T CA -0.478 61.674 62.100 0.086 0.000 1.007 4 T CB 1.048 69.932 68.868 0.026 0.000 1.219 4 T HN 0.420 nan 8.240 nan 0.000 0.506 5 F N 3.453 123.418 119.950 0.024 0.000 2.426 5 F HA 0.784 5.311 4.527 0.000 0.000 0.348 5 F C -1.431 174.363 175.800 -0.009 0.000 1.124 5 F CA -1.183 56.832 58.000 0.026 0.000 1.008 5 F CB 0.577 39.628 39.000 0.085 0.000 1.139 5 F HN 0.380 nan 8.300 nan 0.000 0.452 6 I N 7.015 127.178 120.570 -0.678 0.000 2.530 6 I HA 0.505 4.675 4.170 0.000 0.000 0.297 6 I C -0.744 174.804 176.117 -0.948 0.000 1.011 6 I CA -0.671 60.236 61.300 -0.654 0.000 1.107 6 I CB 1.976 39.696 38.000 -0.467 0.000 1.285 6 I HN 0.722 nan 8.210 nan 0.000 0.436 7 M N 7.129 126.317 119.600 -0.685 0.000 2.213 7 M HA 0.585 5.065 4.480 0.000 0.000 0.286 7 M C -1.742 174.427 176.300 -0.218 0.000 1.008 7 M CA -0.421 54.545 55.300 -0.557 0.000 0.937 7 M CB 1.429 33.630 32.600 -0.664 0.000 1.600 7 M HN 0.379 nan 8.290 nan 0.000 0.450 8 I N 5.075 125.553 120.570 -0.153 0.000 2.396 8 I HA 0.215 4.385 4.170 0.000 0.000 0.289 8 I C 0.229 176.326 176.117 -0.033 0.000 1.056 8 I CA -0.378 60.886 61.300 -0.060 0.000 1.365 8 I CB 0.900 38.874 38.000 -0.044 0.000 1.407 8 I HN 0.714 nan 8.210 nan 0.000 0.509 9 K N 7.182 127.598 120.400 0.026 0.000 2.149 9 K HA 0.160 4.480 4.320 0.000 0.000 0.245 9 K C -1.563 175.041 176.600 0.007 0.000 1.024 9 K CA -1.133 55.184 56.287 0.049 0.000 0.899 9 K CB 0.224 32.839 32.500 0.191 0.000 1.038 9 K HN 0.242 nan 8.250 nan 0.000 0.496 10 P HA -0.239 nan 4.420 nan 0.000 0.216 10 P C 0.436 177.744 177.300 0.014 0.000 1.150 10 P CA 1.489 64.532 63.100 -0.095 0.000 0.843 10 P CB 0.067 31.592 31.700 -0.291 0.000 0.787 11 D N -1.185 119.290 120.400 0.125 0.000 2.178 11 D HA -0.088 4.552 4.640 0.000 0.000 0.202 11 D C 2.183 178.521 176.300 0.063 0.000 0.974 11 D CA 1.575 55.657 54.000 0.137 0.000 0.841 11 D CB -1.516 39.411 40.800 0.212 0.000 0.953 11 D HN 0.157 nan 8.370 nan 0.000 0.478 12 G N 0.929 109.757 108.800 0.048 0.000 2.402 12 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 12 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 12 G C 1.885 176.767 174.900 -0.030 0.000 1.162 12 G CA 0.922 46.017 45.100 -0.007 0.000 0.777 12 G HN 0.291 nan 8.290 nan 0.000 0.539 13 V N 0.227 120.132 119.914 -0.016 0.000 2.358 13 V HA -0.151 3.969 4.120 0.000 0.000 0.246 13 V C 2.959 179.043 176.094 -0.016 0.000 1.047 13 V CA 1.658 63.945 62.300 -0.021 0.000 1.035 13 V CB -0.277 31.535 31.823 -0.019 0.000 0.658 13 V HN 0.277 nan 8.190 nan 0.000 0.452 14 Q N 0.075 119.873 119.800 -0.003 0.000 2.124 14 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 14 Q C 2.218 178.217 176.000 -0.001 0.000 0.977 14 Q CA 1.314 57.119 55.803 0.004 0.000 0.850 14 Q CB -0.238 28.514 28.738 0.023 0.000 0.901 14 Q HN 0.565 nan 8.270 nan 0.000 0.429 15 R N -0.399 120.095 120.500 -0.010 0.000 2.319 15 R HA 0.094 4.434 4.340 0.000 0.000 0.204 15 R C 0.632 176.900 176.300 -0.054 0.000 0.954 15 R CA 0.520 56.606 56.100 -0.022 0.000 1.066 15 R CB 0.109 30.397 30.300 -0.020 0.000 0.991 15 R HN 0.297 nan 8.270 nan 0.000 0.486 16 G N 1.688 110.456 108.800 -0.052 0.000 2.295 16 G HA2 -0.244 3.717 3.960 0.000 0.000 0.287 16 G HA3 -0.244 3.717 3.960 0.000 0.000 0.287 16 G C 0.344 175.179 174.900 -0.109 0.000 1.055 16 G CA -0.034 45.030 45.100 -0.060 0.000 0.922 16 G HN 0.350 nan 8.290 nan 0.000 0.503 17 L N -0.761 120.373 121.223 -0.148 0.000 2.728 17 L HA 0.350 4.690 4.340 0.000 0.000 0.238 17 L C 2.605 179.392 176.870 -0.138 0.000 1.143 17 L CA -0.435 54.259 54.840 -0.243 0.000 0.937 17 L CB -0.118 41.708 42.059 -0.389 0.000 1.225 17 L HN 0.377 nan 8.230 nan 0.000 0.507 18 I N 0.739 121.267 120.570 -0.070 0.000 2.091 18 I HA -0.252 3.918 4.170 0.000 0.000 0.239 18 I C 2.612 178.736 176.117 0.012 0.000 1.061 18 I CA 1.951 63.238 61.300 -0.021 0.000 1.317 18 I CB -0.698 37.297 38.000 -0.008 0.000 1.031 18 I HN 0.351 nan 8.210 nan 0.000 0.401 19 G N -0.117 108.690 108.800 0.011 0.000 2.422 19 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 19 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 19 G C 1.595 176.529 174.900 0.056 0.000 1.146 19 G CA 0.409 45.534 45.100 0.042 0.000 0.769 19 G HN 0.269 nan 8.290 nan 0.000 0.547 20 E N 0.376 120.585 120.200 0.015 0.000 2.058 20 E HA -0.116 4.234 4.350 0.000 0.000 0.194 20 E C 2.873 179.522 176.600 0.082 0.000 0.997 20 E CA 0.942 57.364 56.400 0.036 0.000 0.801 20 E CB -0.450 29.224 29.700 -0.044 0.000 0.746 20 E HN 0.267 nan 8.360 nan 0.000 0.450 21 V N 1.621 121.575 119.914 0.067 0.000 2.233 21 V HA -0.291 3.829 4.120 0.000 0.000 0.247 21 V C 2.556 178.787 176.094 0.229 0.000 1.050 21 V CA 1.948 64.334 62.300 0.143 0.000 1.010 21 V CB -0.529 31.349 31.823 0.092 0.000 0.637 21 V HN 0.258 nan 8.190 nan 0.000 0.444 22 I N -0.653 120.049 120.570 0.220 0.000 2.264 22 I HA -0.318 3.852 4.170 0.000 0.000 0.248 22 I C 2.635 178.929 176.117 0.295 0.000 1.111 22 I CA 1.550 63.059 61.300 0.347 0.000 1.382 22 I CB -0.637 37.557 38.000 0.323 0.000 1.060 22 I HN 0.395 nan 8.210 nan 0.000 0.418 23 C N 0.785 120.200 119.300 0.192 0.000 2.413 23 C HA -0.156 4.304 4.460 0.000 0.000 0.276 23 C C 2.936 177.982 174.990 0.094 0.000 1.236 23 C CA 0.880 59.982 59.018 0.141 0.000 1.735 23 C CB -1.196 26.603 27.740 0.098 0.000 2.031 23 C HN 0.436 nan 8.230 nan 0.000 0.474 24 R N -0.370 120.171 120.500 0.067 0.000 2.105 24 R HA -0.125 4.215 4.340 0.000 0.000 0.239 24 R C 1.933 178.109 176.300 -0.208 0.000 1.135 24 R CA 1.601 57.661 56.100 -0.068 0.000 0.967 24 R CB -0.519 29.723 30.300 -0.096 0.000 0.861 24 R HN 0.523 nan 8.270 nan 0.000 0.442 25 F N 0.807 120.581 119.950 -0.294 0.000 2.335 25 F HA -0.017 4.510 4.527 0.000 0.000 0.296 25 F C 2.361 178.052 175.800 -0.182 0.000 1.091 25 F CA 0.836 58.535 58.000 -0.502 0.000 1.399 25 F CB -0.003 37.947 39.000 -1.750 0.000 1.067 25 F HN 0.003 nan 8.300 nan 0.000 0.520 26 E N 0.575 120.892 120.200 0.196 0.000 2.028 26 E HA -0.202 4.148 4.350 0.000 0.000 0.191 26 E C 2.008 178.689 176.600 0.136 0.000 0.988 26 E CA 1.113 57.706 56.400 0.322 0.000 0.799 26 E CB -0.153 29.745 29.700 0.329 0.000 0.755 26 E HN 0.340 nan 8.360 nan 0.000 0.447 27 K N 0.725 121.157 120.400 0.052 0.000 2.280 27 K HA -0.165 4.155 4.320 0.000 0.000 0.202 27 K C 2.018 178.554 176.600 -0.107 0.000 1.047 27 K CA 0.812 57.089 56.287 -0.017 0.000 0.942 27 K CB -0.019 32.466 32.500 -0.026 0.000 0.739 27 K HN -0.136 nan 8.250 nan 0.000 0.457 28 K N 0.063 120.352 120.400 -0.185 0.000 2.217 28 K HA -0.082 4.238 4.320 0.000 0.000 0.202 28 K C 1.010 177.337 176.600 -0.456 0.000 1.051 28 K CA 1.445 57.512 56.287 -0.366 0.000 0.952 28 K CB 0.157 32.343 32.500 -0.524 0.000 0.736 28 K HN 0.244 nan 8.250 nan 0.000 0.453 29 G N -1.449 107.182 108.800 -0.281 0.000 2.192 29 G HA2 -0.178 3.782 3.960 0.000 0.000 0.193 29 G HA3 -0.178 3.782 3.960 0.000 0.000 0.193 29 G C -0.100 174.757 174.900 -0.071 0.000 0.999 29 G CA -0.140 44.842 45.100 -0.197 0.000 0.659 29 G HN 0.118 nan 8.290 nan 0.000 0.503 30 F N 1.821 121.892 119.950 0.201 0.000 2.440 30 F HA 0.593 5.120 4.527 0.000 0.000 0.323 30 F C 1.191 177.264 175.800 0.454 0.000 1.192 30 F CA 0.176 58.383 58.000 0.346 0.000 1.252 30 F CB 0.808 40.072 39.000 0.440 0.000 1.214 30 F HN -0.072 nan 8.300 nan 0.000 0.578 31 T N 3.269 118.176 114.554 0.589 0.000 2.779 31 T HA 0.397 4.747 4.350 0.000 0.000 0.280 31 T C -0.739 174.035 174.700 0.124 0.000 0.987 31 T CA -0.526 61.718 62.100 0.239 0.000 0.966 31 T CB 1.095 69.851 68.868 -0.186 0.000 0.933 31 T HN 0.356 nan 8.240 nan 0.000 0.442 32 L N 4.101 125.311 121.223 -0.021 0.000 2.361 32 L HA 0.360 4.700 4.340 0.000 0.000 0.278 32 L C 0.738 177.550 176.870 -0.097 0.000 1.113 32 L CA 0.510 55.006 54.840 -0.574 0.000 0.849 32 L CB 0.210 41.856 42.059 -0.688 0.000 1.155 32 L HN 0.447 nan 8.230 nan 0.000 0.452 33 K N 4.210 124.448 120.400 -0.270 0.000 2.438 33 K HA 0.470 4.790 4.320 0.000 0.000 0.206 33 K C 0.072 176.522 176.600 -0.250 0.000 1.081 33 K CA 0.262 56.480 56.287 -0.115 0.000 1.053 33 K CB 1.247 33.665 32.500 -0.136 0.000 0.908 33 K HN 0.711 nan 8.250 nan 0.000 0.556 34 G N 1.317 109.875 108.800 -0.404 0.000 2.750 34 G HA2 0.493 4.453 3.960 0.000 0.000 0.298 34 G HA3 0.493 4.453 3.960 0.000 0.000 0.298 34 G C -2.220 172.541 174.900 -0.232 0.000 1.412 34 G CA -0.498 44.312 45.100 -0.482 0.000 1.078 34 G HN -0.009 nan 8.290 nan 0.000 0.573 35 L N 1.918 123.206 121.223 0.109 0.000 2.661 35 L HA 0.765 5.105 4.340 0.000 0.000 0.263 35 L C -0.885 176.092 176.870 0.178 0.000 0.956 35 L CA -0.775 54.134 54.840 0.116 0.000 0.918 35 L CB 1.580 43.623 42.059 -0.028 0.000 1.280 35 L HN 0.773 nan 8.230 nan 0.000 0.416 36 K N 4.577 125.088 120.400 0.185 0.000 2.523 36 K HA 0.571 4.891 4.320 0.000 0.000 0.257 36 K C -1.790 174.832 176.600 0.037 0.000 0.932 36 K CA -0.895 55.439 56.287 0.078 0.000 0.812 36 K CB 2.387 34.895 32.500 0.013 0.000 1.326 36 K HN 0.521 nan 8.250 nan 0.000 0.433 37 L N 5.270 126.498 121.223 0.009 0.000 2.264 37 L HA 0.527 4.867 4.340 0.000 0.000 0.289 37 L C -1.241 175.618 176.870 -0.017 0.000 1.044 37 L CA -0.706 54.133 54.840 -0.002 0.000 0.807 37 L CB 0.427 42.482 42.059 -0.007 0.000 1.192 37 L HN 0.729 nan 8.230 nan 0.000 0.425 38 I N 3.103 123.667 120.570 -0.010 0.000 2.828 38 I HA 0.302 4.472 4.170 0.000 0.000 0.302 38 I C -0.205 175.894 176.117 -0.030 0.000 1.101 38 I CA -0.641 60.638 61.300 -0.035 0.000 1.031 38 I CB 2.427 40.403 38.000 -0.041 0.000 1.231 38 I HN 0.524 nan 8.210 nan 0.000 0.427 39 S N 3.452 119.116 115.700 -0.061 0.000 2.528 39 S HA 0.530 5.000 4.470 0.000 0.000 0.303 39 S C -0.413 174.140 174.600 -0.079 0.000 1.123 39 S CA -0.721 57.449 58.200 -0.051 0.000 1.138 39 S CB 0.421 63.592 63.200 -0.048 0.000 0.984 39 S HN 0.318 nan 8.310 nan 0.000 0.474 40 V N 3.344 123.223 119.914 -0.058 0.000 2.673 40 V HA 0.155 4.275 4.120 0.000 0.000 0.303 40 V C 0.782 176.851 176.094 -0.041 0.000 1.046 40 V CA -0.094 62.152 62.300 -0.089 0.000 1.126 40 V CB 0.080 31.923 31.823 0.034 0.000 0.934 40 V HN 0.754 nan 8.190 nan 0.000 0.487 41 E N 2.788 122.957 120.200 -0.050 0.000 2.318 41 E HA 0.260 4.610 4.350 0.000 0.000 0.265 41 E C 0.914 177.550 176.600 0.060 0.000 1.069 41 E CA -0.566 55.835 56.400 0.002 0.000 0.893 41 E CB 0.909 30.604 29.700 -0.009 0.000 1.076 41 E HN 0.466 nan 8.360 nan 0.000 0.414 42 R N 0.861 121.389 120.500 0.046 0.000 2.096 42 R HA -0.181 4.159 4.340 0.000 0.000 0.240 42 R C 2.254 178.597 176.300 0.072 0.000 1.139 42 R CA 2.327 58.460 56.100 0.055 0.000 0.952 42 R CB -0.519 29.805 30.300 0.040 0.000 0.854 42 R HN 0.626 nan 8.270 nan 0.000 0.436 43 S N -0.659 115.080 115.700 0.066 0.000 2.368 43 S HA -0.186 4.285 4.470 0.000 0.000 0.225 43 S C 2.007 176.637 174.600 0.050 0.000 1.030 43 S CA 1.231 59.466 58.200 0.059 0.000 0.999 43 S CB -0.771 62.455 63.200 0.042 0.000 0.844 43 S HN 0.382 nan 8.310 nan 0.000 0.459 44 F N 2.994 122.891 119.950 -0.088 0.000 2.134 44 F HA 0.061 4.588 4.527 0.000 0.000 0.299 44 F C 2.578 178.297 175.800 -0.134 0.000 1.097 44 F CA 0.838 58.735 58.000 -0.173 0.000 1.264 44 F CB -0.795 38.039 39.000 -0.278 0.000 1.001 44 F HN 0.281 nan 8.300 nan 0.000 0.479 45 A N 0.216 123.112 122.820 0.127 0.000 1.883 45 A HA -0.247 4.073 4.320 0.000 0.000 0.217 45 A C 2.089 179.759 177.584 0.144 0.000 1.186 45 A CA 2.033 54.163 52.037 0.155 0.000 0.624 45 A CB -0.994 18.116 19.000 0.183 0.000 0.822 45 A HN 0.547 nan 8.150 nan 0.000 0.444 46 E N -0.446 119.825 120.200 0.118 0.000 2.153 46 E HA -0.200 4.150 4.350 0.000 0.000 0.194 46 E C 2.062 178.778 176.600 0.194 0.000 0.988 46 E CA 1.339 57.884 56.400 0.242 0.000 0.811 46 E CB -0.119 29.737 29.700 0.260 0.000 0.746 46 E HN 0.604 nan 8.360 nan 0.000 0.466 47 K N -0.188 120.195 120.400 -0.029 0.000 2.025 47 K HA -0.173 4.147 4.320 0.000 0.000 0.207 47 K C 2.193 178.692 176.600 -0.169 0.000 1.049 47 K CA 1.313 57.508 56.287 -0.153 0.000 0.933 47 K CB -0.188 32.091 32.500 -0.368 0.000 0.714 47 K HN 0.111 nan 8.250 nan 0.000 0.438 48 H N -0.671 118.163 119.070 -0.394 0.000 2.422 48 H HA -0.147 4.409 4.556 0.000 0.000 0.298 48 H C 0.566 175.769 175.328 -0.209 0.000 1.098 48 H CA 1.709 57.538 56.048 -0.365 0.000 1.315 48 H CB 0.075 29.590 29.762 -0.411 0.000 1.382 48 H HN 0.197 nan 8.280 nan 0.000 0.523 49 Y N 0.489 120.789 120.300 -0.000 0.000 2.571 49 Y HA 0.185 4.735 4.550 0.000 0.000 0.275 49 Y C 1.813 177.852 175.900 0.233 0.000 1.179 49 Y CA -0.238 57.907 58.100 0.076 0.000 1.242 49 Y CB 0.030 38.577 38.460 0.146 0.000 1.126 49 Y HN 0.304 nan 8.280 nan 0.000 0.524 50 E N 0.855 121.177 120.200 0.203 0.000 2.048 50 E HA -0.266 4.084 4.350 0.000 0.000 0.202 50 E C 1.506 178.132 176.600 0.044 0.000 1.021 50 E CA 1.734 58.194 56.400 0.100 0.000 0.825 50 E CB -0.090 29.614 29.700 0.006 0.000 0.756 50 E HN 0.608 nan 8.360 nan 0.000 0.454 51 D N 0.121 120.546 120.400 0.043 0.000 2.393 51 D HA -0.200 4.440 4.640 0.000 0.000 0.220 51 D C 1.335 177.663 176.300 0.045 0.000 0.974 51 D CA 0.894 54.913 54.000 0.032 0.000 0.931 51 D CB -0.157 40.668 40.800 0.042 0.000 0.889 51 D HN 0.304 nan 8.370 nan 0.000 0.512 52 L N 0.400 121.678 121.223 0.091 0.000 3.184 52 L HA 0.091 4.431 4.340 0.000 0.000 0.283 52 L C 2.030 178.826 176.870 -0.123 0.000 1.218 52 L CA 0.112 54.997 54.840 0.074 0.000 1.028 52 L CB 0.419 42.631 42.059 0.255 0.000 1.400 52 L HN -0.081 nan 8.230 nan 0.000 0.591 53 S N -0.227 115.225 115.700 -0.414 0.000 2.420 53 S HA -0.201 4.269 4.470 0.000 0.000 0.237 53 S C 1.909 176.048 174.600 -0.768 0.000 1.023 53 S CA 1.624 59.127 58.200 -1.162 0.000 0.991 53 S CB -0.393 62.314 63.200 -0.822 0.000 0.792 53 S HN 0.539 nan 8.310 nan 0.000 0.488 54 S N -0.478 114.981 115.700 -0.403 0.000 2.575 54 S HA 0.357 4.827 4.470 0.000 0.000 0.215 54 S C 0.345 174.793 174.600 -0.254 0.000 0.966 54 S CA -0.499 57.535 58.200 -0.277 0.000 0.911 54 S CB -0.150 62.938 63.200 -0.186 0.000 0.780 54 S HN 0.213 nan 8.310 nan 0.000 0.514 55 K N 2.293 122.501 120.400 -0.321 0.000 2.326 55 K HA 0.329 4.649 4.320 0.000 0.000 0.275 55 K C 1.219 177.529 176.600 -0.483 0.000 1.018 55 K CA -0.088 55.910 56.287 -0.481 0.000 0.962 55 K CB 0.837 32.870 32.500 -0.778 0.000 0.953 55 K HN 0.097 nan 8.250 nan 0.000 0.475 56 S N 2.196 117.623 115.700 -0.455 0.000 2.400 56 S HA -0.161 4.309 4.470 0.000 0.000 0.232 56 S C 1.171 175.702 174.600 -0.115 0.000 1.025 56 S CA 1.417 59.496 58.200 -0.202 0.000 0.993 56 S CB -0.296 62.881 63.200 -0.039 0.000 0.808 56 S HN 0.549 nan 8.310 nan 0.000 0.478 57 F N -0.577 119.410 119.950 0.061 0.000 2.660 57 F HA 0.438 4.965 4.527 0.000 0.000 0.302 57 F C 1.244 177.066 175.800 0.037 0.000 1.103 57 F CA -1.090 56.930 58.000 0.034 0.000 1.340 57 F CB -1.029 37.972 39.000 0.002 0.000 1.048 57 F HN 0.125 nan 8.300 nan 0.000 0.551 58 F N 1.689 121.525 119.950 -0.190 0.000 2.091 58 F HA -0.226 4.301 4.527 0.000 0.000 0.299 58 F C 2.323 178.092 175.800 -0.052 0.000 1.103 58 F CA 1.982 59.905 58.000 -0.129 0.000 1.228 58 F CB -0.647 38.266 39.000 -0.144 0.000 0.984 58 F HN 0.049 nan 8.300 nan 0.000 0.477 59 S N 0.089 115.794 115.700 0.009 0.000 2.399 59 S HA -0.113 4.357 4.470 0.000 0.000 0.231 59 S C 2.304 176.858 174.600 -0.076 0.000 1.022 59 S CA 1.018 59.179 58.200 -0.064 0.000 0.983 59 S CB -1.156 62.071 63.200 0.045 0.000 0.803 59 S HN 0.632 nan 8.310 nan 0.000 0.480 60 G N 1.966 110.758 108.800 -0.014 0.000 2.421 60 G HA2 -0.126 3.834 3.960 0.000 0.000 0.216 60 G HA3 -0.126 3.834 3.960 0.000 0.000 0.216 60 G C 1.240 176.126 174.900 -0.023 0.000 1.171 60 G CA 0.587 45.694 45.100 0.012 0.000 0.775 60 G HN 0.325 nan 8.290 nan 0.000 0.543 61 L N 0.709 121.838 121.223 -0.157 0.000 1.989 61 L HA -0.079 4.261 4.340 0.000 0.000 0.211 61 L C 3.216 179.953 176.870 -0.220 0.000 1.071 61 L CA 0.931 55.556 54.840 -0.359 0.000 0.749 61 L CB -1.234 40.191 42.059 -1.057 0.000 0.890 61 L HN 0.119 nan 8.230 nan 0.000 0.431 62 V N -0.296 119.426 119.914 -0.321 0.000 2.261 62 V HA -0.290 3.830 4.120 0.000 0.000 0.246 62 V C 2.282 178.374 176.094 -0.005 0.000 1.047 62 V CA 1.859 64.074 62.300 -0.141 0.000 1.015 62 V CB -0.626 31.009 31.823 -0.313 0.000 0.642 62 V HN 0.377 nan 8.190 nan 0.000 0.446 63 D N -1.207 119.189 120.400 -0.006 0.000 2.158 63 D HA -0.210 4.430 4.640 0.000 0.000 0.197 63 D C 1.928 178.293 176.300 0.108 0.000 0.995 63 D CA 1.627 55.657 54.000 0.050 0.000 0.846 63 D CB -0.218 40.617 40.800 0.057 0.000 0.941 63 D HN 0.556 nan 8.370 nan 0.000 0.456 64 Y N 1.744 122.050 120.300 0.010 0.000 2.109 64 Y HA -0.102 4.448 4.550 0.000 0.000 0.285 64 Y C 2.255 178.210 175.900 0.091 0.000 1.131 64 Y CA 1.159 59.285 58.100 0.043 0.000 1.121 64 Y CB -0.596 37.885 38.460 0.034 0.000 0.987 64 Y HN -0.012 nan 8.280 nan 0.000 0.495 65 I N -2.088 118.457 120.570 -0.041 0.000 3.083 65 I HA -0.059 4.111 4.170 0.000 0.000 0.273 65 I C 1.523 177.622 176.117 -0.030 0.000 1.297 65 I CA 0.993 62.260 61.300 -0.055 0.000 1.452 65 I CB -0.536 37.620 38.000 0.260 0.000 1.078 65 I HN 0.089 nan 8.210 nan 0.000 0.484 66 V N 1.244 121.148 119.914 -0.017 0.000 3.650 66 V HA -0.036 4.084 4.120 0.000 0.000 0.271 66 V C 2.417 178.490 176.094 -0.036 0.000 1.281 66 V CA 1.254 63.554 62.300 -0.001 0.000 1.120 66 V CB 0.231 32.072 31.823 0.030 0.000 0.856 66 V HN 0.727 nan 8.190 nan 0.000 0.443 67 S N -0.397 115.254 115.700 -0.082 0.000 2.481 67 S HA 0.248 4.718 4.470 0.000 0.000 0.231 67 S C 0.899 175.459 174.600 -0.066 0.000 0.996 67 S CA 0.633 58.798 58.200 -0.058 0.000 0.942 67 S CB 0.173 63.354 63.200 -0.032 0.000 0.768 67 S HN 0.682 nan 8.310 nan 0.000 0.520 68 G N 1.107 109.846 108.800 -0.101 0.000 2.673 68 G HA2 0.552 4.512 3.960 0.000 0.000 0.292 68 G HA3 0.552 4.512 3.960 0.000 0.000 0.292 68 G C -3.464 171.398 174.900 -0.064 0.000 1.450 68 G CA -1.344 43.714 45.100 -0.071 0.000 0.837 68 G HN 0.043 nan 8.290 nan 0.000 0.505 69 P HA 0.356 nan 4.420 nan 0.000 0.269 69 P C 0.107 177.390 177.300 -0.028 0.000 1.217 69 P CA 0.044 63.126 63.100 -0.029 0.000 0.783 69 P CB 1.364 33.049 31.700 -0.024 0.000 0.898 70 V N -1.365 118.544 119.914 -0.008 0.000 3.141 70 V HA 0.636 4.756 4.120 0.000 0.000 0.312 70 V C -0.619 175.467 176.094 -0.013 0.000 1.157 70 V CA -1.059 61.233 62.300 -0.014 0.000 1.041 70 V CB 2.015 33.839 31.823 0.001 0.000 1.071 70 V HN 0.234 nan 8.190 nan 0.000 0.441 71 V N 1.838 121.728 119.914 -0.040 0.000 2.350 71 V HA 0.797 4.917 4.120 0.000 0.000 0.285 71 V C 0.530 176.578 176.094 -0.077 0.000 1.014 71 V CA 0.107 62.389 62.300 -0.029 0.000 0.831 71 V CB 1.015 32.826 31.823 -0.020 0.000 1.000 71 V HN 1.361 nan 8.190 nan 0.000 0.433 72 A N 7.153 129.969 122.820 -0.007 0.000 2.309 72 A HA 0.963 5.283 4.320 0.000 0.000 0.298 72 A C -0.381 177.354 177.584 0.253 0.000 1.165 72 A CA -0.359 51.702 52.037 0.040 0.000 0.821 72 A CB 0.785 19.913 19.000 0.213 0.000 1.102 72 A HN 0.816 nan 8.150 nan 0.000 0.500 73 M N 1.403 121.057 119.600 0.090 0.000 2.618 73 M HA 0.524 5.004 4.480 0.000 0.000 0.281 73 M C -1.313 174.884 176.300 -0.172 0.000 1.267 73 M CA -0.122 55.146 55.300 -0.052 0.000 0.845 73 M CB 2.382 34.886 32.600 -0.160 0.000 1.732 73 M HN 0.514 nan 8.290 nan 0.000 0.461 74 I N 0.675 120.951 120.570 -0.490 0.000 2.466 74 I HA 0.442 4.612 4.170 0.000 0.000 0.289 74 I C -1.734 174.081 176.117 -0.503 0.000 1.026 74 I CA -0.287 60.779 61.300 -0.390 0.000 1.078 74 I CB 1.560 39.259 38.000 -0.501 0.000 1.249 74 I HN 0.620 nan 8.210 nan 0.000 0.429 75 W N 4.666 125.862 121.300 -0.173 0.000 2.736 75 W HA 0.550 5.210 4.660 0.000 0.000 0.335 75 W C -0.183 176.256 176.519 -0.133 0.000 1.059 75 W CA -0.384 56.877 57.345 -0.140 0.000 1.226 75 W CB 1.723 31.054 29.460 -0.214 0.000 1.416 75 W HN 0.309 nan 8.180 nan 0.000 0.505 76 E N 1.270 121.576 120.200 0.177 0.000 2.256 76 E HA 0.739 5.089 4.350 0.000 0.000 0.267 76 E C -0.179 176.589 176.600 0.279 0.000 0.892 76 E CA -0.711 55.756 56.400 0.111 0.000 0.775 76 E CB 2.157 31.873 29.700 0.027 0.000 1.207 76 E HN 0.685 nan 8.360 nan 0.000 0.420 77 G N 2.164 111.120 108.800 0.260 0.000 2.339 77 G HA2 0.014 3.974 3.960 0.000 0.000 0.302 77 G HA3 0.014 3.974 3.960 0.000 0.000 0.302 77 G C -1.496 173.653 174.900 0.415 0.000 1.425 77 G CA -1.015 44.409 45.100 0.540 0.000 0.899 77 G HN 0.479 nan 8.290 nan 0.000 0.619 78 K N 0.683 121.391 120.400 0.513 0.000 2.412 78 K HA 0.272 4.592 4.320 0.000 0.000 0.281 78 K C 0.889 177.679 176.600 0.316 0.000 1.027 78 K CA 0.605 57.100 56.287 0.346 0.000 0.989 78 K CB 0.021 32.757 32.500 0.393 0.000 0.935 78 K HN 0.572 nan 8.250 nan 0.000 0.475 79 N N 1.811 120.622 118.700 0.185 0.000 2.708 79 N HA -0.222 4.518 4.740 0.000 0.000 0.251 79 N C 0.762 176.342 175.510 0.117 0.000 1.123 79 N CA 0.873 54.005 53.050 0.138 0.000 0.739 79 N CB -1.554 37.014 38.487 0.137 0.000 1.113 79 N HN 0.452 nan 8.380 nan 0.000 0.561 80 V N -0.053 119.880 119.914 0.031 0.000 2.469 80 V HA -0.232 3.888 4.120 0.000 0.000 0.251 80 V C 2.086 178.079 176.094 -0.168 0.000 1.064 80 V CA 2.199 64.304 62.300 -0.324 0.000 1.066 80 V CB -0.038 31.479 31.823 -0.509 0.000 0.667 80 V HN 0.300 nan 8.190 nan 0.000 0.461 81 V N -0.038 119.846 119.914 -0.049 0.000 2.229 81 V HA -0.244 3.876 4.120 0.000 0.000 0.243 81 V C 2.344 178.439 176.094 0.002 0.000 1.042 81 V CA 2.503 64.797 62.300 -0.011 0.000 1.000 81 V CB -0.546 31.289 31.823 0.020 0.000 0.637 81 V HN 0.497 nan 8.190 nan 0.000 0.446 82 L N -0.353 120.882 121.223 0.019 0.000 2.083 82 L HA -0.170 4.170 4.340 0.000 0.000 0.209 82 L C 2.587 179.471 176.870 0.022 0.000 1.083 82 L CA 1.900 56.754 54.840 0.023 0.000 0.752 82 L CB -1.079 40.999 42.059 0.031 0.000 0.899 82 L HN 0.390 nan 8.230 nan 0.000 0.433 83 T N -0.252 114.327 114.554 0.042 0.000 2.777 83 T HA -0.095 4.255 4.350 0.000 0.000 0.266 83 T C 1.899 176.602 174.700 0.005 0.000 1.040 83 T CA 1.274 63.410 62.100 0.060 0.000 1.141 83 T CB -0.517 68.480 68.868 0.215 0.000 0.868 83 T HN 0.545 nan 8.240 nan 0.000 0.444 84 G N 1.372 110.169 108.800 -0.006 0.000 2.442 84 G HA2 -0.244 3.716 3.960 0.000 0.000 0.219 84 G HA3 -0.244 3.716 3.960 0.000 0.000 0.219 84 G C 1.724 176.636 174.900 0.022 0.000 1.141 84 G CA 0.426 45.551 45.100 0.043 0.000 0.763 84 G HN 0.384 nan 8.290 nan 0.000 0.554 85 R N 0.009 120.510 120.500 0.002 0.000 2.092 85 R HA 0.009 4.349 4.340 0.000 0.000 0.231 85 R C 2.540 178.832 176.300 -0.013 0.000 1.119 85 R CA 1.285 57.383 56.100 -0.005 0.000 0.970 85 R CB -0.211 30.088 30.300 -0.001 0.000 0.864 85 R HN 0.332 nan 8.270 nan 0.000 0.440 86 K N 0.803 121.190 120.400 -0.022 0.000 2.148 86 K HA -0.090 4.230 4.320 0.000 0.000 0.204 86 K C 1.927 178.491 176.600 -0.060 0.000 1.050 86 K CA 1.011 57.278 56.287 -0.033 0.000 0.942 86 K CB 0.047 32.529 32.500 -0.029 0.000 0.724 86 K HN 0.101 nan 8.250 nan 0.000 0.446 87 I N 0.813 121.323 120.570 -0.100 0.000 2.286 87 I HA -0.248 3.922 4.170 0.000 0.000 0.245 87 I C 2.104 178.176 176.117 -0.076 0.000 1.104 87 I CA 0.964 62.167 61.300 -0.161 0.000 1.397 87 I CB -0.055 37.704 38.000 -0.402 0.000 1.072 87 I HN 0.151 nan 8.210 nan 0.000 0.417 88 I N 0.205 120.763 120.570 -0.020 0.000 2.315 88 I HA -0.062 4.108 4.170 0.000 0.000 0.248 88 I C 1.265 177.392 176.117 0.017 0.000 1.117 88 I CA 0.847 62.164 61.300 0.029 0.000 1.404 88 I CB -0.732 37.293 38.000 0.041 0.000 1.071 88 I HN 0.441 nan 8.210 nan 0.000 0.419 89 G N 0.310 109.109 108.800 -0.002 0.000 2.712 89 G HA2 -0.037 3.923 3.960 0.000 0.000 0.683 89 G HA3 -0.037 3.923 3.960 0.000 0.000 0.683 89 G C -0.103 174.799 174.900 0.004 0.000 1.320 89 G CA -0.666 44.431 45.100 -0.005 0.000 0.847 89 G HN 0.602 nan 8.290 nan 0.000 0.553 90 A N 0.080 122.899 122.820 -0.001 0.000 2.598 90 A HA 0.508 4.828 4.320 0.000 0.000 0.239 90 A C 2.119 179.708 177.584 0.010 0.000 1.032 90 A CA 1.914 53.952 52.037 0.003 0.000 0.760 90 A CB -0.150 18.848 19.000 -0.003 0.000 0.946 90 A HN 2.584 nan 8.150 nan 0.000 0.512 91 T N 0.869 115.431 114.554 0.013 0.000 2.699 91 T HA -0.236 4.114 4.350 0.000 0.000 0.268 91 T C 0.788 175.492 174.700 0.006 0.000 1.036 91 T CA 1.636 63.746 62.100 0.018 0.000 1.147 91 T CB -0.624 68.254 68.868 0.018 0.000 0.862 91 T HN 0.769 nan 8.240 nan 0.000 0.446 92 N N 2.064 120.762 118.700 -0.003 0.000 2.406 92 N HA 0.164 4.904 4.740 0.000 0.000 0.251 92 N C -2.085 173.422 175.510 -0.006 0.000 1.069 92 N CA -1.891 51.153 53.050 -0.011 0.000 0.947 92 N CB 1.543 40.021 38.487 -0.015 0.000 1.111 92 N HN 0.036 nan 8.380 nan 0.000 0.497 93 P HA -0.219 nan 4.420 nan 0.000 0.216 93 P C 0.956 178.251 177.300 -0.008 0.000 1.154 93 P CA 1.413 64.513 63.100 0.001 0.000 0.865 93 P CB 0.138 31.843 31.700 0.007 0.000 0.789 94 A N -0.696 122.118 122.820 -0.010 0.000 2.084 94 A HA -0.144 4.176 4.320 0.000 0.000 0.221 94 A C 2.138 179.714 177.584 -0.014 0.000 1.161 94 A CA 2.137 54.166 52.037 -0.013 0.000 0.653 94 A CB -1.331 17.662 19.000 -0.013 0.000 0.802 94 A HN 0.268 nan 8.150 nan 0.000 0.457 95 A N -1.095 121.717 122.820 -0.013 0.000 2.229 95 A HA 0.412 4.732 4.320 0.000 0.000 0.211 95 A C 1.097 178.672 177.584 -0.016 0.000 1.193 95 A CA 0.407 52.436 52.037 -0.014 0.000 0.879 95 A CB -0.129 18.865 19.000 -0.011 0.000 0.911 95 A HN 0.304 nan 8.150 nan 0.000 0.492 96 S N 2.530 118.220 115.700 -0.016 0.000 2.544 96 S HA 0.167 4.637 4.470 0.000 0.000 0.290 96 S C -0.157 174.423 174.600 -0.032 0.000 1.276 96 S CA -0.121 58.067 58.200 -0.020 0.000 1.075 96 S CB 0.347 63.538 63.200 -0.014 0.000 0.849 96 S HN 0.459 nan 8.310 nan 0.000 0.494 97 E N 3.024 123.203 120.200 -0.036 0.000 2.331 97 E HA 0.237 4.587 4.350 0.000 0.000 0.272 97 E C -2.390 174.173 176.600 -0.062 0.000 1.036 97 E CA -2.587 53.786 56.400 -0.044 0.000 0.864 97 E CB -0.095 29.581 29.700 -0.040 0.000 1.035 97 E HN 0.284 nan 8.360 nan 0.000 0.408 98 P HA 0.019 nan 4.420 nan 0.000 0.265 98 P C 0.734 177.979 177.300 -0.091 0.000 1.193 98 P CA 1.020 64.063 63.100 -0.094 0.000 0.765 98 P CB 0.495 32.146 31.700 -0.082 0.000 0.823 99 G N 1.332 110.063 108.800 -0.114 0.000 2.391 99 G HA2 -0.181 3.779 3.960 0.000 0.000 0.204 99 G HA3 -0.181 3.779 3.960 0.000 0.000 0.204 99 G C 0.359 175.204 174.900 -0.092 0.000 1.012 99 G CA 0.180 45.222 45.100 -0.097 0.000 0.651 99 G HN 0.793 nan 8.290 nan 0.000 0.494 100 T N -0.454 114.050 114.554 -0.083 0.000 2.874 100 T HA 0.716 5.066 4.350 0.000 0.000 0.281 100 T C 1.740 176.418 174.700 -0.036 0.000 0.994 100 T CA -0.063 62.002 62.100 -0.058 0.000 1.015 100 T CB 1.620 70.463 68.868 -0.042 0.000 1.028 100 T HN 0.236 nan 8.240 nan 0.000 0.523 101 I N 0.478 121.071 120.570 0.037 0.000 2.142 101 I HA -0.144 4.026 4.170 0.000 0.000 0.240 101 I C 3.141 179.361 176.117 0.172 0.000 1.078 101 I CA 1.342 62.747 61.300 0.176 0.000 1.343 101 I CB -0.336 37.787 38.000 0.205 0.000 1.046 101 I HN 0.679 nan 8.210 nan 0.000 0.405 102 R N 0.581 121.142 120.500 0.102 0.000 2.096 102 R HA -0.106 4.234 4.340 0.000 0.000 0.235 102 R C 2.399 178.707 176.300 0.013 0.000 1.127 102 R CA 1.360 57.509 56.100 0.081 0.000 0.968 102 R CB -0.681 29.652 30.300 0.055 0.000 0.861 102 R HN 0.470 nan 8.270 nan 0.000 0.440 103 G N 0.833 109.614 108.800 -0.032 0.000 2.450 103 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 103 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 103 G C 0.831 175.638 174.900 -0.155 0.000 1.130 103 G CA 1.011 46.065 45.100 -0.076 0.000 0.760 103 G HN 0.245 nan 8.290 nan 0.000 0.557 104 D N -0.280 119.951 120.400 -0.283 0.000 2.216 104 D HA 0.079 4.719 4.640 0.000 0.000 0.208 104 D C 1.554 177.432 176.300 -0.704 0.000 0.960 104 D CA 0.544 54.176 54.000 -0.613 0.000 0.861 104 D CB -0.017 40.158 40.800 -1.041 0.000 0.985 104 D HN 0.473 nan 8.370 nan 0.000 0.493 105 F N 0.296 120.249 119.950 0.006 0.000 2.728 105 F HA 0.429 4.956 4.527 0.000 0.000 0.314 105 F C 0.835 176.643 175.800 0.013 0.000 1.094 105 F CA -0.539 57.468 58.000 0.012 0.000 1.217 105 F CB 0.420 39.432 39.000 0.019 0.000 1.056 105 F HN -0.213 nan 8.300 nan 0.000 0.577 106 A N 0.583 123.494 122.820 0.150 0.000 2.306 106 A HA 0.775 5.095 4.320 0.000 0.000 0.330 106 A C 0.426 178.039 177.584 0.048 0.000 1.146 106 A CA -0.206 51.890 52.037 0.100 0.000 0.827 106 A CB 0.955 20.008 19.000 0.088 0.000 1.178 106 A HN 0.281 nan 8.150 nan 0.000 0.490 107 I N -1.062 119.529 120.570 0.036 0.000 4.317 107 I HA 0.128 4.298 4.170 0.000 0.000 0.289 107 I C -0.340 175.778 176.117 0.001 0.000 1.164 107 I CA 0.053 61.362 61.300 0.015 0.000 1.312 107 I CB 0.408 38.418 38.000 0.016 0.000 1.569 107 I HN 0.522 nan 8.210 nan 0.000 0.450 108 D N 1.751 122.149 120.400 -0.004 0.000 2.274 108 D HA 0.331 4.971 4.640 0.000 0.000 0.239 108 D C 1.194 177.471 176.300 -0.037 0.000 1.104 108 D CA -0.007 53.978 54.000 -0.025 0.000 0.840 108 D CB 1.485 42.263 40.800 -0.036 0.000 1.100 108 D HN 0.117 nan 8.370 nan 0.000 0.477 109 I N 2.289 122.833 120.570 -0.044 0.000 2.300 109 I HA -0.247 3.923 4.170 0.000 0.000 0.252 109 I C 2.044 178.114 176.117 -0.080 0.000 1.119 109 I CA 1.359 62.627 61.300 -0.053 0.000 1.384 109 I CB -0.024 37.937 38.000 -0.066 0.000 1.062 109 I HN 0.476 nan 8.210 nan 0.000 0.426 110 G N 0.257 108.986 108.800 -0.119 0.000 2.985 110 G HA2 -0.012 3.949 3.960 0.000 0.000 0.209 110 G HA3 -0.012 3.949 3.960 0.000 0.000 0.209 110 G C 0.960 175.687 174.900 -0.289 0.000 1.165 110 G CA -0.090 44.888 45.100 -0.202 0.000 0.776 110 G HN 0.135 nan 8.290 nan 0.000 0.541 111 R N 1.040 121.451 120.500 -0.149 0.000 2.738 111 R HA 0.108 4.448 4.340 0.000 0.000 0.280 111 R C -0.215 176.099 176.300 0.023 0.000 1.456 111 R CA -0.360 55.691 56.100 -0.081 0.000 1.612 111 R CB 0.159 30.430 30.300 -0.048 0.000 1.286 111 R HN 0.360 nan 8.270 nan 0.000 0.660 112 N N -0.446 118.282 118.700 0.047 0.000 2.378 112 N HA 0.010 4.750 4.740 0.000 0.000 0.243 112 N C 0.953 176.530 175.510 0.111 0.000 1.137 112 N CA -0.298 52.797 53.050 0.076 0.000 0.862 112 N CB 0.028 38.551 38.487 0.061 0.000 1.116 112 N HN 0.018 nan 8.380 nan 0.000 0.499 113 V N -1.609 118.382 119.914 0.127 0.000 0.474 113 V HA -0.384 3.736 4.120 0.000 0.000 0.092 113 V C 0.637 176.792 176.094 0.103 0.000 2.443 113 V CA 2.247 64.615 62.300 0.113 0.000 3.665 113 V CB -1.488 30.395 31.823 0.100 0.000 0.947 113 V HN 0.547 nan 8.190 nan 0.000 0.992 114 I N -1.277 119.358 120.570 0.108 0.000 3.074 114 I HA 0.732 4.902 4.170 0.000 0.000 0.310 114 I C -0.529 175.663 176.117 0.125 0.000 1.153 114 I CA -0.748 60.603 61.300 0.085 0.000 0.993 114 I CB 2.261 40.294 38.000 0.054 0.000 1.237 114 I HN 0.381 nan 8.210 nan 0.000 0.443 115 H N 0.953 120.017 119.070 -0.010 0.000 2.717 115 H HA 0.776 5.332 4.556 0.000 0.000 0.366 115 H C -1.013 174.277 175.328 -0.063 0.000 1.132 115 H CA -0.434 55.622 56.048 0.013 0.000 1.180 115 H CB 2.238 32.033 29.762 0.054 0.000 1.678 115 H HN 0.764 nan 8.280 nan 0.000 0.537 116 G N 2.149 110.386 108.800 -0.938 0.000 2.701 116 G HA2 0.405 4.365 3.960 0.000 0.000 0.300 116 G HA3 0.405 4.365 3.960 0.000 0.000 0.300 116 G C -1.095 173.468 174.900 -0.563 0.000 1.410 116 G CA -0.823 43.920 45.100 -0.594 0.000 1.014 116 G HN 0.694 nan 8.290 nan 0.000 0.509 117 S N 0.878 116.468 115.700 -0.183 0.000 2.558 117 S HA 0.074 4.544 4.470 0.000 0.000 0.291 117 S C 0.955 175.575 174.600 0.032 0.000 1.306 117 S CA 0.232 58.478 58.200 0.077 0.000 1.056 117 S CB 0.937 64.251 63.200 0.189 0.000 0.836 117 S HN 0.786 nan 8.310 nan 0.000 0.504 118 D N -0.252 120.198 120.400 0.083 0.000 2.340 118 D HA 0.066 4.706 4.640 0.000 0.000 0.217 118 D C 0.308 176.646 176.300 0.063 0.000 1.081 118 D CA -0.074 53.963 54.000 0.062 0.000 0.842 118 D CB 0.091 40.936 40.800 0.076 0.000 0.934 118 D HN 0.437 nan 8.370 nan 0.000 0.511 119 S N -1.622 114.122 115.700 0.073 0.000 2.587 119 S HA 0.243 4.713 4.470 0.000 0.000 0.269 119 S C 0.569 175.209 174.600 0.067 0.000 1.154 119 S CA -0.642 57.595 58.200 0.063 0.000 0.824 119 S CB 1.565 64.802 63.200 0.062 0.000 1.118 119 S HN -0.203 nan 8.310 nan 0.000 0.462 120 V N 1.697 121.644 119.914 0.055 0.000 2.407 120 V HA -0.120 4.000 4.120 0.000 0.000 0.248 120 V C 2.441 178.570 176.094 0.059 0.000 1.055 120 V CA 2.531 64.863 62.300 0.053 0.000 1.049 120 V CB -1.234 30.615 31.823 0.042 0.000 0.662 120 V HN 0.924 nan 8.190 nan 0.000 0.455 121 E N 0.897 121.131 120.200 0.056 0.000 2.028 121 E HA -0.183 4.167 4.350 0.000 0.000 0.191 121 E C 2.407 179.048 176.600 0.068 0.000 0.988 121 E CA 1.719 58.151 56.400 0.054 0.000 0.799 121 E CB -0.482 29.245 29.700 0.046 0.000 0.755 121 E HN 0.705 nan 8.360 nan 0.000 0.447 122 S N 1.026 116.775 115.700 0.082 0.000 2.383 122 S HA -0.149 4.321 4.470 0.000 0.000 0.229 122 S C 2.246 176.928 174.600 0.137 0.000 1.030 122 S CA 0.985 59.249 58.200 0.107 0.000 1.002 122 S CB -0.443 62.833 63.200 0.127 0.000 0.829 122 S HN 0.293 nan 8.310 nan 0.000 0.467 123 A N 2.729 125.632 122.820 0.138 0.000 1.883 123 A HA -0.109 4.211 4.320 0.000 0.000 0.217 123 A C 2.430 180.094 177.584 0.133 0.000 1.186 123 A CA 1.557 53.692 52.037 0.164 0.000 0.624 123 A CB -0.722 18.356 19.000 0.130 0.000 0.822 123 A HN 0.622 nan 8.150 nan 0.000 0.444 124 R N -0.225 120.332 120.500 0.094 0.000 2.096 124 R HA -0.137 4.203 4.340 0.000 0.000 0.235 124 R C 2.205 178.548 176.300 0.073 0.000 1.127 124 R CA 1.665 57.810 56.100 0.075 0.000 0.968 124 R CB -0.317 30.015 30.300 0.054 0.000 0.861 124 R HN 0.566 nan 8.270 nan 0.000 0.440 125 K N 0.878 121.321 120.400 0.071 0.000 2.001 125 K HA -0.147 4.173 4.320 0.000 0.000 0.208 125 K C 2.042 178.682 176.600 0.067 0.000 1.048 125 K CA 1.532 57.852 56.287 0.055 0.000 0.932 125 K CB -0.087 32.441 32.500 0.047 0.000 0.715 125 K HN 0.268 nan 8.250 nan 0.000 0.437 126 E N 0.881 121.140 120.200 0.098 0.000 2.110 126 E HA -0.184 4.166 4.350 0.000 0.000 0.193 126 E C 2.062 178.658 176.600 -0.006 0.000 0.988 126 E CA 0.752 57.196 56.400 0.074 0.000 0.804 126 E CB -0.101 29.649 29.700 0.083 0.000 0.745 126 E HN 0.233 nan 8.360 nan 0.000 0.458 127 I N 1.264 121.875 120.570 0.067 0.000 2.252 127 I HA -0.164 4.006 4.170 0.000 0.000 0.245 127 I C 2.211 178.447 176.117 0.199 0.000 1.102 127 I CA 1.224 62.620 61.300 0.161 0.000 1.385 127 I CB -0.672 37.411 38.000 0.138 0.000 1.064 127 I HN -0.025 nan 8.210 nan 0.000 0.414 128 A N 0.492 123.384 122.820 0.120 0.000 2.015 128 A HA -0.192 4.128 4.320 0.000 0.000 0.219 128 A C 2.165 179.793 177.584 0.072 0.000 1.163 128 A CA 1.440 53.533 52.037 0.094 0.000 0.646 128 A CB -0.679 18.353 19.000 0.054 0.000 0.806 128 A HN 0.501 nan 8.150 nan 0.000 0.448 129 L N -2.059 119.192 121.223 0.046 0.000 2.068 129 L HA 0.079 4.419 4.340 0.000 0.000 0.204 129 L C 2.020 178.880 176.870 -0.016 0.000 1.076 129 L CA 1.665 56.465 54.840 -0.066 0.000 0.753 129 L CB -0.707 41.223 42.059 -0.216 0.000 0.910 129 L HN 0.522 nan 8.230 nan 0.000 0.439 130 W N -1.110 120.173 121.300 -0.029 0.000 2.476 130 W HA 0.051 4.711 4.660 0.000 0.000 0.281 130 W C 0.553 176.868 176.519 -0.340 0.000 1.230 130 W CA 0.316 57.595 57.345 -0.110 0.000 1.287 130 W CB -0.093 29.191 29.460 -0.292 0.000 1.108 130 W HN -0.035 nan 8.180 nan 0.000 0.567 131 F N 1.086 121.144 119.950 0.180 0.000 2.523 131 F HA 0.302 4.830 4.527 0.000 0.000 0.322 131 F C -1.474 174.366 175.800 0.065 0.000 1.361 131 F CA -2.554 55.514 58.000 0.113 0.000 1.151 131 F CB 0.424 39.492 39.000 0.112 0.000 1.391 131 F HN -0.267 nan 8.300 nan 0.000 0.566 132 P HA -0.151 nan 4.420 nan 0.000 0.221 132 P C 0.437 177.791 177.300 0.091 0.000 1.145 132 P CA 1.343 64.499 63.100 0.092 0.000 0.795 132 P CB 0.412 32.137 31.700 0.041 0.000 0.775 133 D N -0.204 120.261 120.400 0.109 0.000 2.336 133 D HA 0.215 4.855 4.640 0.000 0.000 0.229 133 D C 1.355 177.717 176.300 0.104 0.000 1.061 133 D CA 0.799 54.853 54.000 0.091 0.000 0.875 133 D CB -0.114 40.734 40.800 0.080 0.000 0.904 133 D HN 0.205 nan 8.370 nan 0.000 0.525 134 G N 1.965 110.845 108.800 0.133 0.000 2.795 134 G HA2 -0.169 3.791 3.960 0.000 0.000 0.664 134 G HA3 -0.169 3.791 3.960 0.000 0.000 0.664 134 G C -2.598 172.351 174.900 0.081 0.000 1.381 134 G CA -0.900 44.257 45.100 0.096 0.000 0.853 134 G HN 0.037 nan 8.290 nan 0.000 0.545 135 P HA 0.527 nan 4.420 nan 0.000 0.278 135 P C -0.198 177.113 177.300 0.018 0.000 1.258 135 P CA -0.446 62.632 63.100 -0.037 0.000 0.811 135 P CB 1.332 32.991 31.700 -0.069 0.000 1.063 136 V N 2.922 122.854 119.914 0.030 0.000 2.368 136 V HA 0.161 4.281 4.120 0.000 0.000 0.266 136 V C 0.630 176.841 176.094 0.194 0.000 1.045 136 V CA -0.503 61.851 62.300 0.091 0.000 0.899 136 V CB -0.128 31.738 31.823 0.071 0.000 1.006 136 V HN 0.496 nan 8.190 nan 0.000 0.470 137 N N 5.899 124.697 118.700 0.163 0.000 2.524 137 N HA 0.527 5.267 4.740 0.000 0.000 0.283 137 N C -0.740 174.968 175.510 0.330 0.000 1.142 137 N CA -0.258 52.891 53.050 0.165 0.000 0.984 137 N CB 1.904 40.427 38.487 0.059 0.000 1.155 137 N HN 0.860 nan 8.380 nan 0.000 0.467 138 W N -0.017 121.266 121.300 -0.029 0.000 3.524 138 W HA 0.222 4.882 4.660 0.000 0.000 0.287 138 W C -1.735 174.773 176.519 -0.018 0.000 1.247 138 W CA -0.600 56.733 57.345 -0.020 0.000 1.197 138 W CB 0.051 29.504 29.460 -0.012 0.000 1.323 138 W HN 0.336 nan 8.180 nan 0.000 0.567 139 Q N 1.855 121.678 119.800 0.038 0.000 2.235 139 Q HA 0.505 4.845 4.340 0.000 0.000 0.256 139 Q C -0.150 175.862 176.000 0.019 0.000 0.951 139 Q CA -0.668 55.056 55.803 -0.131 0.000 0.890 139 Q CB 2.575 31.258 28.738 -0.093 0.000 1.279 139 Q HN 0.383 nan 8.270 nan 0.000 0.444 140 S N 0.030 115.693 115.700 -0.061 0.000 2.541 140 S HA 0.138 4.608 4.470 0.000 0.000 0.283 140 S C 0.863 175.580 174.600 0.195 0.000 1.196 140 S CA -0.394 57.893 58.200 0.145 0.000 1.062 140 S CB 0.996 64.258 63.200 0.103 0.000 1.009 140 S HN 0.703 nan 8.310 nan 0.000 0.502 141 S N 2.877 118.714 115.700 0.227 0.000 2.607 141 S HA -0.037 4.433 4.470 0.000 0.000 0.224 141 S C 1.190 175.931 174.600 0.236 0.000 0.969 141 S CA 0.635 58.955 58.200 0.199 0.000 0.927 141 S CB -0.618 62.688 63.200 0.176 0.000 0.772 141 S HN 1.076 nan 8.310 nan 0.000 0.533 142 V N -2.404 117.664 119.914 0.256 0.000 3.578 142 V HA 0.375 4.495 4.120 0.000 0.000 0.290 142 V C 1.834 178.098 176.094 0.283 0.000 1.376 142 V CA 0.411 62.892 62.300 0.301 0.000 1.083 142 V CB -1.293 30.672 31.823 0.236 0.000 0.911 142 V HN 0.467 nan 8.190 nan 0.000 0.433 143 H N 3.339 122.501 119.070 0.154 0.000 2.321 143 H HA -0.088 4.468 4.556 0.000 0.000 0.295 143 H C -0.156 175.237 175.328 0.108 0.000 1.102 143 H CA 3.348 59.487 56.048 0.151 0.000 1.266 143 H CB -0.934 28.874 29.762 0.077 0.000 1.363 143 H HN 0.421 nan 8.280 nan 0.000 0.492 144 P HA -0.169 nan 4.420 nan 0.000 0.223 144 P C 0.453 177.478 177.300 -0.458 0.000 1.144 144 P CA 1.533 64.490 63.100 -0.239 0.000 0.783 144 P CB -0.324 31.169 31.700 -0.346 0.000 0.771 145 W N -1.270 120.028 121.300 -0.004 0.000 3.177 145 W HA 0.131 4.791 4.660 0.000 0.000 0.309 145 W C 1.978 178.431 176.519 -0.110 0.000 1.224 145 W CA -0.174 57.147 57.345 -0.040 0.000 1.718 145 W CB -0.147 29.300 29.460 -0.021 0.000 1.078 145 W HN -0.290 nan 8.180 nan 0.000 0.618 146 V N -1.253 118.651 119.914 -0.018 0.000 2.575 146 V HA 0.005 4.125 4.120 0.000 0.000 0.242 146 V C 0.184 175.975 176.094 -0.504 0.000 1.045 146 V CA 0.986 63.122 62.300 -0.273 0.000 1.065 146 V CB -0.481 31.141 31.823 -0.335 0.000 0.717 146 V HN -0.109 nan 8.190 nan 0.000 0.467 147 Y N -0.480 119.665 120.300 -0.257 0.000 2.631 147 Y HA 0.576 5.126 4.550 0.000 0.000 0.328 147 Y C 0.241 176.032 175.900 -0.182 0.000 1.118 147 Y CA -1.203 56.758 58.100 -0.231 0.000 1.206 147 Y CB 0.966 39.225 38.460 -0.334 0.000 1.337 147 Y HN -0.029 nan 8.280 nan 0.000 0.515 148 E N 0.606 120.843 120.200 0.062 0.000 2.216 148 E HA 0.397 4.747 4.350 0.000 0.000 0.279 148 E C -0.711 175.886 176.600 -0.005 0.000 0.997 148 E CA -0.112 56.285 56.400 -0.004 0.000 0.817 148 E CB 0.711 30.415 29.700 0.007 0.000 1.096 148 E HN 0.714 nan 8.360 nan 0.000 0.393 149 T N 0.000 114.528 114.554 -0.043 0.000 3.816 149 T HA 0.000 4.350 4.350 0.000 0.000 0.228 149 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 149 T CB 0.000 68.856 68.868 -0.020 0.000 0.612 149 T HN 0.000 nan 8.240 nan 0.000 0.658