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 1s3m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIGIMSDTH DHLPNIRKAI EIFNDENVET VIHCGDFVSL FVIKEFENLN DATA SEQUENCE ANIIATYGNN DGERCKLKEW LKDINEENII DDFISVEIDD LKFFITHGHH DATA SEQUENCE QSVLEMAIKS GLYDVVIYGH THERVFEEVD DVLVINPGEC CGYLTGIPTI DATA SEQUENCE GILDTEKKEY REIVL 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 K N 1.548 121.954 120.400 0.010 0.000 2.221 2 K HA 0.795 5.115 4.320 0.001 0.000 0.258 2 K C -0.790 175.795 176.600 -0.026 0.000 0.944 2 K CA -0.620 55.673 56.287 0.011 0.000 0.823 2 K CB 2.719 35.228 32.500 0.015 0.000 1.113 2 K HN 0.322 nan 8.250 nan 0.000 0.431 3 I N 1.661 122.218 120.570 -0.021 0.000 2.406 3 I HA 0.251 4.421 4.170 0.001 0.000 0.290 3 I C 0.476 176.515 176.117 -0.131 0.000 0.999 3 I CA -0.826 60.418 61.300 -0.094 0.000 1.124 3 I CB 1.967 39.917 38.000 -0.083 0.000 1.289 3 I HN 0.696 nan 8.210 nan 0.000 0.441 4 G N 7.033 115.613 108.800 -0.367 0.000 2.432 4 G HA2 0.628 4.588 3.960 0.001 0.000 0.257 4 G HA3 0.628 4.588 3.960 0.001 0.000 0.257 4 G C -0.557 174.148 174.900 -0.324 0.000 1.238 4 G CA -0.285 44.426 45.100 -0.648 0.000 0.838 4 G HN 0.521 nan 8.290 nan 0.000 0.547 5 I N 2.068 122.652 120.570 0.023 0.000 2.498 5 I HA 0.537 4.707 4.170 0.001 0.000 0.290 5 I C 0.125 176.345 176.117 0.172 0.000 1.032 5 I CA -0.637 60.708 61.300 0.074 0.000 1.073 5 I CB 2.090 40.165 38.000 0.124 0.000 1.251 5 I HN 0.625 nan 8.210 nan 0.000 0.426 6 M N 3.717 123.337 119.600 0.034 0.000 2.644 6 M HA 0.809 5.289 4.480 0.001 0.000 0.273 6 M C -1.288 174.794 176.300 -0.363 0.000 1.253 6 M CA -0.481 54.791 55.300 -0.046 0.000 0.852 6 M CB 2.584 35.257 32.600 0.122 0.000 1.708 6 M HN 0.448 nan 8.290 nan 0.000 0.471 7 S N -0.729 114.712 115.700 -0.432 0.000 2.587 7 S HA 0.379 4.850 4.470 0.001 0.000 0.269 7 S C -1.597 172.750 174.600 -0.422 0.000 1.154 7 S CA -0.297 57.558 58.200 -0.576 0.000 0.824 7 S CB 1.460 64.474 63.200 -0.310 0.000 1.118 7 S HN 1.012 nan 8.310 nan 0.000 0.462 8 D N 1.654 121.857 120.400 -0.327 0.000 2.803 8 D HA -0.122 4.519 4.640 0.001 0.000 0.233 8 D C 1.013 177.251 176.300 -0.104 0.000 1.182 8 D CA 1.307 55.200 54.000 -0.179 0.000 0.726 8 D CB -1.134 39.486 40.800 -0.300 0.000 0.987 8 D HN 0.760 nan 8.370 nan 0.000 0.412 9 T N -3.246 111.263 114.554 -0.075 0.000 3.035 9 T HA -0.164 4.186 4.350 0.001 0.000 0.268 9 T C 0.970 175.765 174.700 0.158 0.000 1.109 9 T CA 0.294 62.432 62.100 0.064 0.000 1.119 9 T CB -0.054 68.948 68.868 0.223 0.000 0.900 9 T HN 0.509 nan 8.240 nan 0.000 0.503 10 H N 2.336 121.511 119.070 0.175 0.000 2.355 10 H HA -0.165 4.392 4.556 0.001 0.000 0.324 10 H C 0.168 175.680 175.328 0.306 0.000 1.015 10 H CA 0.986 57.191 56.048 0.263 0.000 1.101 10 H CB -1.730 28.267 29.762 0.391 0.000 1.555 10 H HN 0.481 nan 8.280 nan 0.000 0.386 11 D N -1.802 118.759 120.400 0.267 0.000 3.067 11 D HA -0.250 4.390 4.640 0.001 0.000 0.216 11 D C 0.443 176.967 176.300 0.374 0.000 1.162 11 D CA 1.579 55.765 54.000 0.310 0.000 0.960 11 D CB -1.714 39.271 40.800 0.308 0.000 1.129 11 D HN 0.830 nan 8.370 nan 0.000 0.408 12 H N 0.484 119.694 119.070 0.234 0.000 3.330 12 H HA 0.108 4.665 4.556 0.001 0.000 0.260 12 H C 1.542 176.933 175.328 0.105 0.000 1.439 12 H CA -0.690 55.450 56.048 0.153 0.000 1.540 12 H CB -0.025 29.731 29.762 -0.011 0.000 1.698 12 H HN -0.092 nan 8.280 nan 0.000 0.516 13 L N 6.777 128.143 121.223 0.239 0.000 2.013 13 L HA -0.133 4.207 4.340 0.001 0.000 0.212 13 L C -0.608 176.351 176.870 0.148 0.000 1.073 13 L CA 1.599 56.540 54.840 0.169 0.000 0.753 13 L CB -1.326 40.791 42.059 0.095 0.000 0.890 13 L HN 0.619 nan 8.230 nan 0.000 0.432 14 P HA -0.105 nan 4.420 nan 0.000 0.215 14 P C 1.198 178.557 177.300 0.098 0.000 1.157 14 P CA 1.307 64.498 63.100 0.152 0.000 0.868 14 P CB -0.007 31.804 31.700 0.185 0.000 0.788 15 N N -0.906 117.859 118.700 0.109 0.000 2.270 15 N HA -0.048 4.693 4.740 0.001 0.000 0.181 15 N C 1.695 177.149 175.510 -0.094 0.000 1.016 15 N CA 0.820 53.783 53.050 -0.144 0.000 0.870 15 N CB -0.820 37.369 38.487 -0.497 0.000 0.979 15 N HN 0.175 nan 8.380 nan 0.000 0.431 16 I N 0.537 121.099 120.570 -0.014 0.000 2.361 16 I HA -0.223 3.947 4.170 0.001 0.000 0.251 16 I C 2.120 178.173 176.117 -0.106 0.000 1.133 16 I CA 0.977 62.252 61.300 -0.042 0.000 1.413 16 I CB -0.019 37.967 38.000 -0.023 0.000 1.073 16 I HN 0.076 nan 8.210 nan 0.000 0.424 17 R N 0.834 121.289 120.500 -0.074 0.000 2.062 17 R HA -0.080 4.261 4.340 0.001 0.000 0.229 17 R C 2.272 178.520 176.300 -0.087 0.000 1.128 17 R CA 1.084 57.137 56.100 -0.079 0.000 0.960 17 R CB -0.183 30.091 30.300 -0.044 0.000 0.855 17 R HN 0.234 nan 8.270 nan 0.000 0.432 18 K N 0.320 120.666 120.400 -0.091 0.000 2.152 18 K HA -0.119 4.201 4.320 0.001 0.000 0.206 18 K C 2.061 178.547 176.600 -0.189 0.000 1.048 18 K CA 1.396 57.612 56.287 -0.118 0.000 0.933 18 K CB -0.123 32.307 32.500 -0.118 0.000 0.721 18 K HN 0.178 nan 8.250 nan 0.000 0.447 19 A N 1.353 124.040 122.820 -0.221 0.000 1.929 19 A HA -0.072 4.248 4.320 0.001 0.000 0.216 19 A C 2.043 179.408 177.584 -0.366 0.000 1.176 19 A CA 0.977 52.778 52.037 -0.393 0.000 0.628 19 A CB -0.386 18.444 19.000 -0.284 0.000 0.816 19 A HN 0.157 nan 8.150 nan 0.000 0.444 20 I N -0.569 119.933 120.570 -0.114 0.000 2.546 20 I HA -0.186 3.984 4.170 0.001 0.000 0.255 20 I C 2.345 178.476 176.117 0.023 0.000 1.163 20 I CA 1.086 62.408 61.300 0.037 0.000 1.457 20 I CB -0.395 37.608 38.000 0.005 0.000 1.092 20 I HN 0.429 nan 8.210 nan 0.000 0.434 21 E N 1.262 121.433 120.200 -0.048 0.000 2.028 21 E HA -0.149 4.201 4.350 0.001 0.000 0.190 21 E C 2.344 178.927 176.600 -0.029 0.000 0.984 21 E CA 1.078 57.462 56.400 -0.027 0.000 0.800 21 E CB -0.028 29.645 29.700 -0.044 0.000 0.758 21 E HN 0.403 nan 8.360 nan 0.000 0.448 22 I N 0.730 121.233 120.570 -0.113 0.000 2.194 22 I HA -0.299 3.871 4.170 0.001 0.000 0.246 22 I C 2.090 178.210 176.117 0.004 0.000 1.093 22 I CA 1.119 62.345 61.300 -0.123 0.000 1.355 22 I CB -0.185 37.652 38.000 -0.272 0.000 1.046 22 I HN 0.070 nan 8.210 nan 0.000 0.413 23 F N 0.998 120.952 119.950 0.007 0.000 2.186 23 F HA -0.174 4.353 4.527 0.001 0.000 0.299 23 F C 2.393 178.203 175.800 0.017 0.000 1.090 23 F CA 1.060 59.071 58.000 0.018 0.000 1.307 23 F CB -1.132 37.895 39.000 0.045 0.000 1.019 23 F HN 0.155 nan 8.300 nan 0.000 0.489 24 N N 0.363 119.184 118.700 0.202 0.000 2.109 24 N HA -0.136 4.604 4.740 0.001 0.000 0.188 24 N C 1.169 176.728 175.510 0.081 0.000 1.034 24 N CA 1.387 54.509 53.050 0.119 0.000 0.846 24 N CB -0.727 37.811 38.487 0.085 0.000 1.010 24 N HN 0.194 nan 8.380 nan 0.000 0.425 25 D N 1.190 121.625 120.400 0.059 0.000 2.417 25 D HA -0.072 4.568 4.640 0.001 0.000 0.225 25 D C 0.267 176.592 176.300 0.041 0.000 0.983 25 D CA 0.944 54.965 54.000 0.035 0.000 0.949 25 D CB 0.104 40.912 40.800 0.014 0.000 0.879 25 D HN 0.383 nan 8.370 nan 0.000 0.520 26 E N -0.256 119.985 120.200 0.068 0.000 2.355 26 E HA 0.140 4.490 4.350 0.001 0.000 0.261 26 E C 0.985 177.618 176.600 0.055 0.000 0.943 26 E CA -0.739 55.700 56.400 0.066 0.000 0.806 26 E CB 1.196 30.959 29.700 0.105 0.000 1.286 26 E HN -0.191 nan 8.360 nan 0.000 0.424 27 N N 0.208 118.932 118.700 0.039 0.000 2.047 27 N HA -0.118 4.622 4.740 0.001 0.000 0.193 27 N C 0.058 175.580 175.510 0.020 0.000 1.055 27 N CA 1.033 54.098 53.050 0.025 0.000 0.847 27 N CB -0.044 38.453 38.487 0.016 0.000 1.038 27 N HN 0.243 nan 8.380 nan 0.000 0.427 28 V N 2.205 122.122 119.914 0.006 0.000 4.760 28 V HA -0.224 3.897 4.120 0.001 0.000 0.419 28 V C 1.291 177.354 176.094 -0.051 0.000 0.686 28 V CA 1.192 63.466 62.300 -0.043 0.000 1.642 28 V CB -0.971 30.814 31.823 -0.062 0.000 1.965 28 V HN 0.601 nan 8.190 nan 0.000 0.481 29 E N 2.827 122.993 120.200 -0.058 0.000 2.112 29 E HA 0.054 4.404 4.350 0.001 0.000 0.190 29 E C 0.949 177.502 176.600 -0.078 0.000 0.979 29 E CA 1.019 57.388 56.400 -0.052 0.000 0.814 29 E CB 0.279 29.954 29.700 -0.043 0.000 0.762 29 E HN 0.908 nan 8.360 nan 0.000 0.460 30 T N -0.745 113.736 114.554 -0.122 0.000 2.894 30 T HA 0.471 4.821 4.350 0.001 0.000 0.309 30 T C -1.413 173.147 174.700 -0.234 0.000 1.208 30 T CA -0.900 61.110 62.100 -0.151 0.000 1.016 30 T CB 2.201 70.983 68.868 -0.144 0.000 1.192 30 T HN -0.053 nan 8.240 nan 0.000 0.491 31 V N 4.221 123.994 119.914 -0.234 0.000 2.409 31 V HA 0.522 4.642 4.120 0.001 0.000 0.291 31 V C -0.088 175.890 176.094 -0.194 0.000 1.020 31 V CA -0.822 61.290 62.300 -0.314 0.000 0.848 31 V CB 1.340 32.985 31.823 -0.297 0.000 0.990 31 V HN 0.851 nan 8.190 nan 0.000 0.430 32 I N 5.029 125.491 120.570 -0.179 0.000 2.385 32 I HA 0.431 4.602 4.170 0.001 0.000 0.294 32 I C -0.325 175.757 176.117 -0.058 0.000 0.988 32 I CA -0.336 60.894 61.300 -0.117 0.000 1.265 32 I CB 0.983 38.913 38.000 -0.117 0.000 1.388 32 I HN 0.615 nan 8.210 nan 0.000 0.480 33 H N 5.907 124.882 119.070 -0.159 0.000 2.744 33 H HA 0.308 4.865 4.556 0.001 0.000 0.339 33 H C -0.502 174.688 175.328 -0.229 0.000 1.004 33 H CA -0.739 55.178 56.048 -0.220 0.000 1.257 33 H CB 1.875 31.430 29.762 -0.345 0.000 1.552 33 H HN 0.801 nan 8.280 nan 0.000 0.522 34 C N 2.750 121.941 119.300 -0.181 0.000 2.469 34 C HA 0.347 4.808 4.460 0.001 0.000 0.309 34 C C 1.924 176.964 174.990 0.082 0.000 1.385 34 C CA 0.335 59.353 59.018 0.000 0.000 1.890 34 C CB -0.772 26.990 27.740 0.037 0.000 2.245 34 C HN 0.845 nan 8.230 nan 0.000 0.530 35 G N 1.687 110.455 108.800 -0.054 0.000 2.714 35 G HA2 0.171 4.132 3.960 0.001 0.000 0.278 35 G HA3 0.171 4.132 3.960 0.001 0.000 0.278 35 G C -0.734 174.051 174.900 -0.192 0.000 1.288 35 G CA -0.014 45.103 45.100 0.027 0.000 1.027 35 G HN 0.590 nan 8.290 nan 0.000 0.607 36 D N 0.072 120.329 120.400 -0.239 0.000 2.295 36 D HA 0.208 4.849 4.640 0.001 0.000 0.248 36 D C 0.441 176.615 176.300 -0.209 0.000 1.154 36 D CA -0.158 53.699 54.000 -0.238 0.000 0.857 36 D CB 1.244 41.887 40.800 -0.262 0.000 1.117 36 D HN 0.177 nan 8.370 nan 0.000 0.468 37 F N 1.271 121.141 119.950 -0.133 0.000 2.187 37 F HA -0.108 4.419 4.527 0.001 0.000 0.295 37 F C 2.122 177.828 175.800 -0.156 0.000 1.091 37 F CA 0.006 57.940 58.000 -0.110 0.000 1.308 37 F CB -0.419 38.456 39.000 -0.208 0.000 1.030 37 F HN 0.258 nan 8.300 nan 0.000 0.487 38 V N -2.055 117.937 119.914 0.131 0.000 0.616 38 V HA -0.341 3.780 4.120 0.001 0.000 0.092 38 V C 0.586 176.590 176.094 -0.150 0.000 1.625 38 V CA 1.084 63.368 62.300 -0.027 0.000 3.325 38 V CB -1.725 30.078 31.823 -0.034 0.000 0.601 38 V HN 0.268 nan 8.190 nan 0.000 0.614 39 S N 0.767 116.292 115.700 -0.291 0.000 2.610 39 S HA 0.591 5.061 4.470 0.001 0.000 0.273 39 S C 0.772 175.012 174.600 -0.601 0.000 1.274 39 S CA -0.042 57.845 58.200 -0.522 0.000 1.023 39 S CB 1.641 64.325 63.200 -0.861 0.000 0.962 39 S HN 0.460 nan 8.310 nan 0.000 0.523 40 L N 1.199 122.080 121.223 -0.571 0.000 2.043 40 L HA -0.178 4.162 4.340 0.001 0.000 0.212 40 L C 2.222 178.872 176.870 -0.367 0.000 1.075 40 L CA 1.607 56.060 54.840 -0.644 0.000 0.752 40 L CB -0.606 40.876 42.059 -0.962 0.000 0.891 40 L HN 0.860 nan 8.230 nan 0.000 0.432 41 F N -1.982 117.929 119.950 -0.064 0.000 2.373 41 F HA -0.094 4.434 4.527 0.001 0.000 0.300 41 F C 1.995 177.871 175.800 0.127 0.000 1.080 41 F CA 0.506 58.569 58.000 0.105 0.000 1.417 41 F CB -1.710 37.344 39.000 0.091 0.000 1.070 41 F HN -0.217 nan 8.300 nan 0.000 0.546 42 V N 1.410 121.318 119.914 -0.009 0.000 2.515 42 V HA -0.261 3.859 4.120 0.001 0.000 0.250 42 V C 2.521 178.819 176.094 0.340 0.000 1.058 42 V CA 1.742 64.159 62.300 0.195 0.000 1.064 42 V CB -0.534 31.387 31.823 0.164 0.000 0.675 42 V HN 0.470 nan 8.190 nan 0.000 0.461 43 I N -0.672 120.067 120.570 0.282 0.000 2.676 43 I HA -0.126 4.044 4.170 0.001 0.000 0.259 43 I C 2.377 178.733 176.117 0.397 0.000 1.194 43 I CA 0.879 62.416 61.300 0.394 0.000 1.473 43 I CB -0.347 37.785 38.000 0.219 0.000 1.096 43 I HN 0.217 nan 8.210 nan 0.000 0.443 44 K N 0.727 121.348 120.400 0.369 0.000 2.217 44 K HA -0.097 4.224 4.320 0.001 0.000 0.202 44 K C 1.806 178.500 176.600 0.157 0.000 1.051 44 K CA 0.890 57.332 56.287 0.259 0.000 0.952 44 K CB -0.113 32.544 32.500 0.261 0.000 0.736 44 K HN 0.302 nan 8.250 nan 0.000 0.453 45 E N -0.104 120.163 120.200 0.112 0.000 2.204 45 E HA -0.083 4.267 4.350 0.001 0.000 0.194 45 E C 1.658 178.169 176.600 -0.149 0.000 0.989 45 E CA 0.704 57.065 56.400 -0.065 0.000 0.824 45 E CB -0.173 29.412 29.700 -0.193 0.000 0.756 45 E HN 0.253 nan 8.360 nan 0.000 0.477 46 F N 1.864 121.888 119.950 0.123 0.000 2.748 46 F HA -0.030 4.498 4.527 0.001 0.000 0.299 46 F C 2.211 178.058 175.800 0.079 0.000 1.154 46 F CA 0.649 58.714 58.000 0.108 0.000 1.446 46 F CB -0.179 38.887 39.000 0.111 0.000 1.112 46 F HN 0.113 nan 8.300 nan 0.000 0.584 47 E N -0.510 119.801 120.200 0.185 0.000 2.265 47 E HA -0.216 4.134 4.350 0.001 0.000 0.196 47 E C 1.118 177.773 176.600 0.092 0.000 0.996 47 E CA 1.276 57.748 56.400 0.120 0.000 0.832 47 E CB -0.510 29.233 29.700 0.071 0.000 0.756 47 E HN 0.265 nan 8.360 nan 0.000 0.491 48 N N 0.512 119.258 118.700 0.077 0.000 2.461 48 N HA 0.067 4.807 4.740 0.001 0.000 0.188 48 N C -0.298 175.262 175.510 0.084 0.000 1.134 48 N CA 0.092 53.176 53.050 0.056 0.000 0.878 48 N CB 0.107 38.608 38.487 0.022 0.000 0.972 48 N HN 0.175 nan 8.380 nan 0.000 0.456 49 L N 0.526 121.834 121.223 0.141 0.000 2.290 49 L HA 0.211 4.552 4.340 0.001 0.000 0.284 49 L C 0.879 177.823 176.870 0.125 0.000 1.078 49 L CA 0.028 54.976 54.840 0.180 0.000 0.815 49 L CB 0.592 42.846 42.059 0.325 0.000 1.162 49 L HN 0.036 nan 8.230 nan 0.000 0.435 50 N N 3.070 121.830 118.700 0.099 0.000 2.062 50 N HA -0.009 4.732 4.740 0.001 0.000 0.191 50 N C 0.544 176.081 175.510 0.045 0.000 1.042 50 N CA 1.016 54.104 53.050 0.063 0.000 0.845 50 N CB -0.178 38.340 38.487 0.053 0.000 1.024 50 N HN 0.786 nan 8.380 nan 0.000 0.424 51 A N 1.820 124.661 122.820 0.036 0.000 2.492 51 A HA 0.021 4.341 4.320 0.001 0.000 0.236 51 A C 0.330 177.908 177.584 -0.010 0.000 1.078 51 A CA -0.317 51.716 52.037 -0.006 0.000 0.773 51 A CB -0.048 18.920 19.000 -0.055 0.000 1.023 51 A HN 0.480 nan 8.150 nan 0.000 0.504 52 N N 0.239 118.917 118.700 -0.036 0.000 2.381 52 N HA 0.347 5.087 4.740 0.001 0.000 0.254 52 N C -0.773 174.697 175.510 -0.067 0.000 1.264 52 N CA -0.004 53.022 53.050 -0.041 0.000 0.942 52 N CB 0.822 39.280 38.487 -0.049 0.000 1.190 52 N HN 0.510 nan 8.380 nan 0.000 0.495 53 I N 0.161 120.686 120.570 -0.076 0.000 2.474 53 I HA 0.374 4.545 4.170 0.001 0.000 0.294 53 I C -0.356 175.694 176.117 -0.113 0.000 1.005 53 I CA -0.849 60.388 61.300 -0.106 0.000 1.113 53 I CB 1.687 39.606 38.000 -0.134 0.000 1.289 53 I HN 0.370 nan 8.210 nan 0.000 0.436 54 I N 5.547 126.045 120.570 -0.119 0.000 2.411 54 I HA 0.581 4.751 4.170 0.001 0.000 0.284 54 I C -0.106 175.954 176.117 -0.096 0.000 1.012 54 I CA -0.302 60.926 61.300 -0.119 0.000 1.119 54 I CB 1.630 39.547 38.000 -0.138 0.000 1.261 54 I HN 0.582 nan 8.210 nan 0.000 0.448 55 A N 4.290 127.051 122.820 -0.099 0.000 2.346 55 A HA 0.930 5.250 4.320 0.001 0.000 0.313 55 A C -0.457 177.046 177.584 -0.136 0.000 1.140 55 A CA -0.547 51.466 52.037 -0.040 0.000 0.826 55 A CB 2.031 21.103 19.000 0.121 0.000 1.332 55 A HN 0.522 nan 8.150 nan 0.000 0.457 56 T N -0.228 114.272 114.554 -0.090 0.000 2.906 56 T HA 0.566 4.916 4.350 0.001 0.000 0.295 56 T C -1.554 173.072 174.700 -0.124 0.000 1.061 56 T CA -0.050 61.947 62.100 -0.171 0.000 1.000 56 T CB 0.472 69.280 68.868 -0.100 0.000 1.103 56 T HN 0.338 nan 8.240 nan 0.000 0.486 57 Y N 1.166 121.448 120.300 -0.029 0.000 2.335 57 Y HA 0.503 5.053 4.550 0.001 0.000 0.331 57 Y C 1.149 176.955 175.900 -0.157 0.000 1.094 57 Y CA -0.299 57.776 58.100 -0.042 0.000 1.253 57 Y CB 0.618 39.048 38.460 -0.051 0.000 1.203 57 Y HN 0.713 nan 8.280 nan 0.000 0.508 58 G N 2.081 110.795 108.800 -0.144 0.000 2.451 58 G HA2 0.095 4.055 3.960 0.001 0.000 0.303 58 G HA3 0.095 4.055 3.960 0.001 0.000 0.303 58 G C 0.655 175.303 174.900 -0.421 0.000 1.166 58 G CA -0.866 43.786 45.100 -0.747 0.000 0.884 58 G HN 0.772 nan 8.290 nan 0.000 0.514 59 N N 0.648 119.001 118.700 -0.580 0.000 2.519 59 N HA -0.128 4.612 4.740 0.001 0.000 0.186 59 N C 0.870 176.261 175.510 -0.197 0.000 1.062 59 N CA 0.689 53.402 53.050 -0.561 0.000 0.910 59 N CB 0.029 38.056 38.487 -0.766 0.000 0.958 59 N HN 0.465 nan 8.380 nan 0.000 0.445 60 N N 0.641 119.273 118.700 -0.113 0.000 2.356 60 N HA -0.015 4.725 4.740 0.001 0.000 0.178 60 N C -0.731 174.754 175.510 -0.042 0.000 1.075 60 N CA 0.131 53.169 53.050 -0.020 0.000 0.889 60 N CB 0.181 38.722 38.487 0.090 0.000 0.999 60 N HN 0.210 nan 8.380 nan 0.000 0.464 61 D N 0.642 121.006 120.400 -0.060 0.000 2.346 61 D HA 0.055 4.695 4.640 0.001 0.000 0.267 61 D C 1.319 177.561 176.300 -0.096 0.000 1.320 61 D CA 0.138 54.112 54.000 -0.044 0.000 0.951 61 D CB 0.814 41.647 40.800 0.054 0.000 1.079 61 D HN 0.212 nan 8.370 nan 0.000 0.509 62 G N 2.173 110.911 108.800 -0.103 0.000 2.453 62 G HA2 -0.142 3.818 3.960 0.001 0.000 0.215 62 G HA3 -0.142 3.818 3.960 0.001 0.000 0.215 62 G C 0.776 175.588 174.900 -0.147 0.000 1.147 62 G CA -0.051 44.981 45.100 -0.113 0.000 0.802 62 G HN 0.289 nan 8.290 nan 0.000 0.535 63 E N 0.998 121.093 120.200 -0.174 0.000 2.325 63 E HA 0.190 4.540 4.350 0.001 0.000 0.295 63 E C 1.247 177.722 176.600 -0.209 0.000 1.461 63 E CA -0.304 55.976 56.400 -0.200 0.000 1.698 63 E CB 0.317 29.861 29.700 -0.260 0.000 1.496 63 E HN 0.404 nan 8.360 nan 0.000 0.474 64 R N -0.225 120.131 120.500 -0.241 0.000 2.115 64 R HA -0.189 4.152 4.340 0.001 0.000 0.239 64 R C 2.021 178.232 176.300 -0.149 0.000 1.133 64 R CA 1.878 57.777 56.100 -0.335 0.000 0.935 64 R CB -0.415 29.536 30.300 -0.582 0.000 0.853 64 R HN 0.292 nan 8.270 nan 0.000 0.433 65 C N 0.084 119.314 119.300 -0.117 0.000 2.467 65 C HA 0.016 4.476 4.460 0.001 0.000 0.279 65 C C 2.480 177.454 174.990 -0.026 0.000 1.347 65 C CA 0.289 59.286 59.018 -0.035 0.000 1.748 65 C CB -0.443 27.280 27.740 -0.028 0.000 1.977 65 C HN 0.373 nan 8.230 nan 0.000 0.501 66 K N 0.654 121.001 120.400 -0.088 0.000 2.097 66 K HA -0.090 4.230 4.320 0.001 0.000 0.206 66 K C 1.684 178.151 176.600 -0.221 0.000 1.049 66 K CA 1.088 57.298 56.287 -0.129 0.000 0.933 66 K CB -0.462 31.893 32.500 -0.242 0.000 0.717 66 K HN 0.269 nan 8.250 nan 0.000 0.442 67 L N 1.011 122.093 121.223 -0.235 0.000 2.093 67 L HA -0.073 4.267 4.340 0.001 0.000 0.208 67 L C 2.086 178.886 176.870 -0.118 0.000 1.085 67 L CA 1.726 56.410 54.840 -0.261 0.000 0.755 67 L CB -0.403 41.511 42.059 -0.241 0.000 0.904 67 L HN 0.124 nan 8.230 nan 0.000 0.435 68 K N -0.564 119.830 120.400 -0.010 0.000 2.057 68 K HA -0.177 4.143 4.320 0.001 0.000 0.206 68 K C 1.846 178.470 176.600 0.040 0.000 1.050 68 K CA 1.517 57.811 56.287 0.012 0.000 0.935 68 K CB 0.024 32.568 32.500 0.075 0.000 0.715 68 K HN 0.443 nan 8.250 nan 0.000 0.439 69 E N -0.365 119.894 120.200 0.097 0.000 2.017 69 E HA -0.209 4.141 4.350 0.001 0.000 0.193 69 E C 1.872 178.603 176.600 0.219 0.000 0.997 69 E CA 1.490 57.985 56.400 0.158 0.000 0.804 69 E CB -0.264 29.574 29.700 0.229 0.000 0.757 69 E HN 0.395 nan 8.360 nan 0.000 0.448 70 W N 1.296 122.560 121.300 -0.060 0.000 2.342 70 W HA -0.094 4.567 4.660 0.000 0.000 0.297 70 W C 2.114 178.592 176.519 -0.068 0.000 1.213 70 W CA 0.606 57.917 57.345 -0.056 0.000 1.251 70 W CB -0.784 28.638 29.460 -0.064 0.000 1.136 70 W HN 0.073 nan 8.180 nan 0.000 0.526 71 L N 0.080 121.378 121.223 0.125 0.000 2.017 71 L HA -0.238 4.102 4.340 0.001 0.000 0.208 71 L C 2.427 179.302 176.870 0.008 0.000 1.073 71 L CA 1.554 56.396 54.840 0.004 0.000 0.745 71 L CB -0.616 41.379 42.059 -0.107 0.000 0.894 71 L HN -0.069 nan 8.230 nan 0.000 0.432 72 K N -0.391 120.018 120.400 0.014 0.000 2.097 72 K HA -0.155 4.166 4.320 0.001 0.000 0.205 72 K C 1.622 178.222 176.600 -0.000 0.000 1.050 72 K CA 1.293 57.581 56.287 0.002 0.000 0.938 72 K CB -0.153 32.350 32.500 0.005 0.000 0.718 72 K HN 0.326 nan 8.250 nan 0.000 0.442 73 D N 1.086 121.486 120.400 -0.001 0.000 2.178 73 D HA -0.147 4.493 4.640 0.001 0.000 0.201 73 D C 1.686 177.968 176.300 -0.031 0.000 0.980 73 D CA 0.896 54.873 54.000 -0.038 0.000 0.842 73 D CB -0.018 40.720 40.800 -0.104 0.000 0.948 73 D HN 0.139 nan 8.370 nan 0.000 0.472 74 I N 0.096 120.664 120.570 -0.003 0.000 2.830 74 I HA -0.030 4.140 4.170 0.001 0.000 0.263 74 I C 0.393 176.517 176.117 0.011 0.000 1.230 74 I CA 0.643 61.953 61.300 0.015 0.000 1.480 74 I CB -0.820 37.216 38.000 0.059 0.000 1.095 74 I HN 0.048 nan 8.210 nan 0.000 0.455 75 N N 0.359 119.059 118.700 0.000 0.000 5.698 75 N HA -0.056 4.685 4.740 0.001 0.000 0.140 75 N C 0.745 176.248 175.510 -0.012 0.000 1.032 75 N CA -0.028 53.019 53.050 -0.005 0.000 1.114 75 N CB 0.588 39.075 38.487 0.000 0.000 1.506 75 N HN 0.134 nan 8.380 nan 0.000 1.091 76 E N 1.841 122.034 120.200 -0.012 0.000 2.267 76 E HA -0.248 4.103 4.350 0.001 0.000 0.197 76 E C 0.632 177.221 176.600 -0.017 0.000 0.998 76 E CA 1.130 57.522 56.400 -0.013 0.000 0.830 76 E CB 0.047 29.741 29.700 -0.010 0.000 0.751 76 E HN 0.661 nan 8.360 nan 0.000 0.491 77 E N 0.951 121.139 120.200 -0.020 0.000 2.106 77 E HA -0.070 4.281 4.350 0.001 0.000 0.192 77 E C 0.150 176.727 176.600 -0.038 0.000 0.984 77 E CA 0.188 56.572 56.400 -0.026 0.000 0.806 77 E CB -0.035 29.649 29.700 -0.026 0.000 0.750 77 E HN 0.276 nan 8.360 nan 0.000 0.458 78 N N 1.519 120.194 118.700 -0.042 0.000 2.356 78 N HA -0.001 4.739 4.740 0.001 0.000 0.252 78 N C 0.079 175.547 175.510 -0.069 0.000 1.241 78 N CA 0.740 53.753 53.050 -0.062 0.000 0.861 78 N CB 0.374 38.823 38.487 -0.064 0.000 1.075 78 N HN 0.214 nan 8.380 nan 0.000 0.461 79 I N -1.649 118.866 120.570 -0.090 0.000 2.934 79 I HA 0.694 4.864 4.170 0.001 0.000 0.306 79 I C -0.890 175.136 176.117 -0.151 0.000 1.110 79 I CA -1.069 60.173 61.300 -0.098 0.000 1.019 79 I CB 2.466 40.421 38.000 -0.076 0.000 1.227 79 I HN 0.375 nan 8.210 nan 0.000 0.434 80 I N 2.779 123.234 120.570 -0.192 0.000 2.667 80 I HA 0.485 4.655 4.170 0.001 0.000 0.288 80 I C -2.149 173.720 176.117 -0.413 0.000 1.267 80 I CA 0.213 61.298 61.300 -0.358 0.000 1.055 80 I CB 1.865 39.563 38.000 -0.503 0.000 1.294 80 I HN 0.881 nan 8.210 nan 0.000 0.429 81 D N 3.744 123.917 120.400 -0.379 0.000 2.626 81 D HA 0.324 4.965 4.640 0.001 0.000 0.278 81 D C 0.118 176.322 176.300 -0.161 0.000 1.211 81 D CA -0.275 53.626 54.000 -0.164 0.000 0.903 81 D CB 2.059 42.842 40.800 -0.028 0.000 1.408 81 D HN 0.445 nan 8.370 nan 0.000 0.454 82 D N -0.384 120.003 120.400 -0.023 0.000 2.144 82 D HA 0.004 4.644 4.640 0.001 0.000 0.200 82 D C -0.032 175.774 176.300 -0.823 0.000 0.978 82 D CA 1.208 55.007 54.000 -0.335 0.000 0.833 82 D CB 0.218 40.798 40.800 -0.367 0.000 0.961 82 D HN 0.210 nan 8.370 nan 0.000 0.470 83 F N 0.469 120.416 119.950 -0.004 0.000 2.539 83 F HA 0.359 4.886 4.527 0.000 0.000 0.318 83 F C -0.051 175.645 175.800 -0.174 0.000 1.135 83 F CA -1.042 56.872 58.000 -0.143 0.000 0.915 83 F CB 1.940 40.928 39.000 -0.021 0.000 1.176 83 F HN -0.323 nan 8.300 nan 0.000 0.440 84 I N 2.048 122.517 120.570 -0.169 0.000 2.404 84 I HA 0.313 4.484 4.170 0.001 0.000 0.293 84 I C -0.213 175.840 176.117 -0.106 0.000 0.992 84 I CA -0.491 60.748 61.300 -0.101 0.000 1.149 84 I CB 1.634 39.561 38.000 -0.122 0.000 1.315 84 I HN 0.499 nan 8.210 nan 0.000 0.446 85 S N 6.669 122.413 115.700 0.073 0.000 2.667 85 S HA 0.721 5.191 4.470 0.001 0.000 0.304 85 S C -0.606 174.127 174.600 0.222 0.000 1.135 85 S CA -0.420 57.923 58.200 0.239 0.000 1.125 85 S CB 0.154 63.580 63.200 0.377 0.000 0.996 85 S HN 0.469 nan 8.310 nan 0.000 0.474 86 V N 2.003 122.058 119.914 0.235 0.000 3.159 86 V HA 0.767 4.887 4.120 0.001 0.000 0.308 86 V C -0.830 175.417 176.094 0.255 0.000 1.190 86 V CA -1.145 61.264 62.300 0.181 0.000 1.037 86 V CB 1.760 33.618 31.823 0.059 0.000 1.060 86 V HN 0.733 nan 8.190 nan 0.000 0.437 87 E N 1.121 121.428 120.200 0.177 0.000 2.179 87 E HA 0.806 5.156 4.350 0.001 0.000 0.275 87 E C -1.365 175.312 176.600 0.128 0.000 0.945 87 E CA -0.697 55.826 56.400 0.205 0.000 0.792 87 E CB 1.749 31.534 29.700 0.141 0.000 1.125 87 E HN 0.764 nan 8.360 nan 0.000 0.397 88 I N 2.794 123.477 120.570 0.187 0.000 2.752 88 I HA 0.201 4.371 4.170 0.001 0.000 0.295 88 I C -0.696 175.524 176.117 0.172 0.000 1.219 88 I CA -0.966 60.380 61.300 0.076 0.000 1.030 88 I CB 2.180 40.096 38.000 -0.140 0.000 1.259 88 I HN 0.607 nan 8.210 nan 0.000 0.423 89 D N 4.396 124.856 120.400 0.100 0.000 2.692 89 D HA -0.187 4.453 4.640 0.001 0.000 0.233 89 D C -0.250 176.119 176.300 0.116 0.000 1.172 89 D CA 1.409 55.470 54.000 0.103 0.000 0.636 89 D CB -0.551 40.315 40.800 0.110 0.000 1.028 89 D HN 0.814 nan 8.370 nan 0.000 0.419 90 D N -1.739 118.722 120.400 0.102 0.000 2.983 90 D HA -0.236 4.404 4.640 0.001 0.000 0.225 90 D C 0.347 176.706 176.300 0.098 0.000 1.174 90 D CA 0.761 54.812 54.000 0.085 0.000 0.831 90 D CB -1.126 39.710 40.800 0.059 0.000 1.104 90 D HN 0.484 nan 8.370 nan 0.000 0.421 91 L N -0.317 121.002 121.223 0.160 0.000 2.386 91 L HA 0.380 4.720 4.340 0.001 0.000 0.271 91 L C 0.471 177.478 176.870 0.229 0.000 0.993 91 L CA -0.808 54.116 54.840 0.139 0.000 0.819 91 L CB 2.121 44.258 42.059 0.130 0.000 1.294 91 L HN -0.311 nan 8.230 nan 0.000 0.414 92 K N 2.896 123.373 120.400 0.128 0.000 2.264 92 K HA 0.483 4.804 4.320 0.001 0.000 0.277 92 K C -1.271 175.516 176.600 0.313 0.000 1.067 92 K CA -0.334 56.100 56.287 0.245 0.000 0.900 92 K CB 0.946 33.517 32.500 0.119 0.000 1.124 92 K HN 0.178 nan 8.250 nan 0.000 0.469 93 F N 2.343 122.465 119.950 0.286 0.000 2.425 93 F HA 0.415 4.942 4.527 0.001 0.000 0.331 93 F C -0.148 175.768 175.800 0.193 0.000 1.085 93 F CA -0.917 57.218 58.000 0.227 0.000 1.028 93 F CB 0.815 39.872 39.000 0.095 0.000 1.177 93 F HN 0.340 nan 8.300 nan 0.000 0.487 94 F N 4.426 124.360 119.950 -0.027 0.000 2.499 94 F HA 0.665 5.193 4.527 0.000 0.000 0.333 94 F C -1.198 174.579 175.800 -0.038 0.000 1.138 94 F CA -0.994 56.813 58.000 -0.322 0.000 0.945 94 F CB 0.669 39.067 39.000 -1.005 0.000 1.181 94 F HN 0.240 nan 8.300 nan 0.000 0.435 95 I N 5.138 125.383 120.570 -0.542 0.000 2.474 95 I HA 0.628 4.799 4.170 0.001 0.000 0.294 95 I C -0.187 175.680 176.117 -0.418 0.000 1.005 95 I CA -0.619 60.502 61.300 -0.298 0.000 1.113 95 I CB 2.228 40.141 38.000 -0.145 0.000 1.289 95 I HN 0.618 nan 8.210 nan 0.000 0.436 96 T N 2.346 116.826 114.554 -0.124 0.000 2.733 96 T HA 0.269 4.620 4.350 0.001 0.000 0.312 96 T C -1.648 173.147 174.700 0.157 0.000 1.590 96 T CA -0.579 61.505 62.100 -0.027 0.000 1.005 96 T CB 1.199 70.143 68.868 0.127 0.000 1.528 96 T HN 0.665 nan 8.240 nan 0.000 0.496 97 H N 0.294 119.410 119.070 0.076 0.000 2.502 97 H HA 0.537 5.093 4.556 0.001 0.000 0.327 97 H C 1.521 177.002 175.328 0.254 0.000 1.099 97 H CA 0.972 57.111 56.048 0.153 0.000 1.323 97 H CB 1.204 31.038 29.762 0.120 0.000 1.450 97 H HN 0.779 nan 8.280 nan 0.000 0.502 98 G N 2.885 111.753 108.800 0.115 0.000 2.517 98 G HA2 -0.387 3.573 3.960 0.001 0.000 0.222 98 G HA3 -0.387 3.573 3.960 0.001 0.000 0.222 98 G C 1.319 176.259 174.900 0.067 0.000 1.109 98 G CA 1.282 46.534 45.100 0.253 0.000 0.746 98 G HN 1.041 nan 8.290 nan 0.000 0.576 99 H N 0.150 118.985 119.070 -0.391 0.000 1.682 99 H HA -0.284 4.272 4.556 0.001 0.000 0.142 99 H C 0.217 175.258 175.328 -0.478 0.000 1.197 99 H CA 1.814 57.472 56.048 -0.650 0.000 1.770 99 H CB -0.354 29.256 29.762 -0.253 0.000 2.113 99 H HN 0.481 nan 8.280 nan 0.000 0.894 100 H N 0.827 119.874 119.070 -0.039 0.000 2.685 100 H HA 0.029 4.585 4.556 0.000 0.000 0.286 100 H C 1.016 176.371 175.328 0.045 0.000 1.102 100 H CA 0.113 56.151 56.048 -0.018 0.000 1.254 100 H CB 1.464 31.229 29.762 0.005 0.000 1.397 100 H HN 0.573 nan 8.280 nan 0.000 0.473 101 Q N 2.812 122.674 119.800 0.102 0.000 2.124 101 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 101 Q C 1.615 177.634 176.000 0.032 0.000 0.977 101 Q CA 1.960 57.795 55.803 0.053 0.000 0.850 101 Q CB 0.388 29.151 28.738 0.042 0.000 0.901 101 Q HN 0.663 nan 8.270 nan 0.000 0.429 102 S N -0.461 115.266 115.700 0.046 0.000 2.359 102 S HA -0.148 4.322 4.470 0.001 0.000 0.224 102 S C 1.980 176.569 174.600 -0.019 0.000 1.035 102 S CA 1.439 59.643 58.200 0.007 0.000 1.018 102 S CB -0.817 62.388 63.200 0.007 0.000 0.876 102 S HN 0.257 nan 8.310 nan 0.000 0.448 103 V N 2.089 122.009 119.914 0.010 0.000 2.358 103 V HA -0.096 4.025 4.120 0.001 0.000 0.246 103 V C 2.446 178.512 176.094 -0.046 0.000 1.047 103 V CA 1.671 63.945 62.300 -0.044 0.000 1.035 103 V CB -0.937 30.874 31.823 -0.021 0.000 0.658 103 V HN 0.440 nan 8.190 nan 0.000 0.452 104 L N 0.560 121.813 121.223 0.050 0.000 2.017 104 L HA -0.177 4.163 4.340 0.001 0.000 0.208 104 L C 2.412 179.220 176.870 -0.103 0.000 1.073 104 L CA 2.413 57.258 54.840 0.008 0.000 0.745 104 L CB -0.663 41.362 42.059 -0.055 0.000 0.894 104 L HN 0.386 nan 8.230 nan 0.000 0.432 105 E N -0.568 119.576 120.200 -0.094 0.000 2.077 105 E HA -0.292 4.058 4.350 0.001 0.000 0.193 105 E C 2.273 178.814 176.600 -0.098 0.000 0.989 105 E CA 2.052 58.396 56.400 -0.093 0.000 0.800 105 E CB -0.386 29.275 29.700 -0.065 0.000 0.746 105 E HN 0.581 nan 8.360 nan 0.000 0.452 106 M N -0.455 119.077 119.600 -0.114 0.000 2.175 106 M HA -0.090 4.391 4.480 0.001 0.000 0.264 106 M C 2.067 178.271 176.300 -0.160 0.000 1.063 106 M CA 1.817 57.041 55.300 -0.126 0.000 1.119 106 M CB -0.110 32.408 32.600 -0.136 0.000 1.377 106 M HN 0.207 nan 8.290 nan 0.000 0.415 107 A N 0.659 123.315 122.820 -0.273 0.000 1.972 107 A HA -0.107 4.214 4.320 0.001 0.000 0.219 107 A C 1.927 179.447 177.584 -0.106 0.000 1.169 107 A CA 1.502 53.320 52.037 -0.366 0.000 0.635 107 A CB -0.813 17.610 19.000 -0.961 0.000 0.810 107 A HN 0.639 nan 8.150 nan 0.000 0.446 108 I N -1.527 118.988 120.570 -0.091 0.000 2.339 108 I HA -0.108 4.063 4.170 0.001 0.000 0.245 108 I C 2.310 178.412 176.117 -0.025 0.000 1.096 108 I CA 1.106 62.387 61.300 -0.033 0.000 1.408 108 I CB -0.068 37.904 38.000 -0.046 0.000 1.092 108 I HN 0.066 nan 8.210 nan 0.000 0.423 109 K N 0.908 121.281 120.400 -0.045 0.000 2.211 109 K HA -0.107 4.213 4.320 0.001 0.000 0.203 109 K C 2.262 178.840 176.600 -0.037 0.000 1.050 109 K CA 1.444 57.707 56.287 -0.040 0.000 0.945 109 K CB -0.285 32.187 32.500 -0.048 0.000 0.732 109 K HN 0.383 nan 8.250 nan 0.000 0.451 110 S N -1.157 114.521 115.700 -0.037 0.000 2.368 110 S HA -0.029 4.441 4.470 0.001 0.000 0.224 110 S C 1.761 176.337 174.600 -0.041 0.000 1.029 110 S CA 1.085 59.261 58.200 -0.041 0.000 0.988 110 S CB -0.452 62.723 63.200 -0.043 0.000 0.838 110 S HN 0.400 nan 8.310 nan 0.000 0.462 111 G N 0.906 109.695 108.800 -0.019 0.000 2.176 111 G HA2 -0.221 3.739 3.960 0.001 0.000 0.253 111 G HA3 -0.221 3.739 3.960 0.001 0.000 0.253 111 G C 0.537 175.384 174.900 -0.087 0.000 0.979 111 G CA 0.403 45.483 45.100 -0.034 0.000 0.641 111 G HN 0.559 nan 8.290 nan 0.000 0.530 112 L N -0.929 120.202 121.223 -0.154 0.000 2.610 112 L HA 0.305 4.645 4.340 0.001 0.000 0.232 112 L C 0.767 177.216 176.870 -0.701 0.000 1.149 112 L CA 0.411 55.007 54.840 -0.406 0.000 0.872 112 L CB -0.148 41.599 42.059 -0.519 0.000 0.992 112 L HN 0.339 nan 8.230 nan 0.000 0.447 113 Y N -1.849 118.430 120.300 -0.034 0.000 2.576 113 Y HA 0.235 4.786 4.550 0.001 0.000 0.346 113 Y C 0.769 176.637 175.900 -0.054 0.000 1.018 113 Y CA -1.069 57.021 58.100 -0.017 0.000 1.050 113 Y CB 1.254 39.727 38.460 0.022 0.000 1.280 113 Y HN -0.183 nan 8.280 nan 0.000 0.474 114 D N 0.253 120.697 120.400 0.073 0.000 2.269 114 D HA 0.091 4.732 4.640 0.001 0.000 0.220 114 D C -0.350 175.882 176.300 -0.114 0.000 0.962 114 D CA 1.250 55.222 54.000 -0.046 0.000 0.884 114 D CB 0.711 41.452 40.800 -0.099 0.000 1.023 114 D HN 0.124 nan 8.370 nan 0.000 0.484 115 V N 1.550 121.314 119.914 -0.249 0.000 2.604 115 V HA 0.377 4.498 4.120 0.001 0.000 0.305 115 V C -0.210 175.805 176.094 -0.131 0.000 1.043 115 V CA -0.735 61.367 62.300 -0.331 0.000 0.888 115 V CB 2.729 34.030 31.823 -0.871 0.000 0.995 115 V HN -0.202 nan 8.190 nan 0.000 0.429 116 V N 5.669 125.581 119.914 -0.002 0.000 2.531 116 V HA 0.575 4.695 4.120 0.001 0.000 0.301 116 V C -0.500 175.697 176.094 0.172 0.000 1.034 116 V CA -0.377 61.994 62.300 0.118 0.000 0.865 116 V CB 1.868 33.766 31.823 0.124 0.000 0.995 116 V HN 0.687 nan 8.190 nan 0.000 0.424 117 I N 5.955 126.648 120.570 0.205 0.000 2.509 117 I HA 0.690 4.860 4.170 0.001 0.000 0.293 117 I C -0.805 175.452 176.117 0.235 0.000 1.020 117 I CA -0.701 60.701 61.300 0.170 0.000 1.088 117 I CB 1.901 39.972 38.000 0.117 0.000 1.267 117 I HN 0.832 nan 8.210 nan 0.000 0.430 118 Y N 3.190 123.508 120.300 0.031 0.000 2.705 118 Y HA 0.892 5.442 4.550 0.000 0.000 0.332 118 Y C -0.080 175.822 175.900 0.003 0.000 1.221 118 Y CA -0.650 57.469 58.100 0.033 0.000 1.059 118 Y CB 1.307 39.810 38.460 0.071 0.000 1.298 118 Y HN 0.552 nan 8.280 nan 0.000 0.459 119 G N -0.529 108.232 108.800 -0.065 0.000 3.190 119 G HA2 0.320 4.280 3.960 0.001 0.000 0.191 119 G HA3 0.320 4.280 3.960 0.001 0.000 0.191 119 G C -0.077 174.781 174.900 -0.069 0.000 1.523 119 G CA 0.644 45.633 45.100 -0.186 0.000 0.842 119 G HN 1.287 nan 8.290 nan 0.000 0.782 120 H N -0.594 118.218 119.070 -0.429 0.000 5.221 120 H HA -0.359 4.197 4.556 0.000 0.000 0.062 120 H C 2.118 177.509 175.328 0.105 0.000 0.536 120 H CA 4.460 60.288 56.048 -0.367 0.000 1.025 120 H CB -1.516 27.975 29.762 -0.451 0.000 0.517 120 H HN 0.759 nan 8.280 nan 0.000 0.752 121 T N -2.971 111.564 114.554 -0.031 0.000 2.915 121 T HA -0.132 4.218 4.350 0.001 0.000 0.269 121 T C 1.072 175.831 174.700 0.098 0.000 1.071 121 T CA 1.575 63.650 62.100 -0.041 0.000 1.132 121 T CB -0.458 68.465 68.868 0.090 0.000 0.878 121 T HN 0.867 nan 8.240 nan 0.000 0.479 122 H N -0.273 118.745 119.070 -0.088 0.000 3.080 122 H HA -0.109 4.448 4.556 0.001 0.000 0.254 122 H C -0.554 174.744 175.328 -0.049 0.000 1.179 122 H CA 0.671 56.688 56.048 -0.053 0.000 1.144 122 H CB -1.238 28.501 29.762 -0.038 0.000 1.261 122 H HN 0.431 nan 8.280 nan 0.000 0.333 123 E N 1.413 121.645 120.200 0.053 0.000 2.183 123 E HA 0.221 4.571 4.350 0.001 0.000 0.250 123 E C -0.393 176.206 176.600 -0.002 0.000 0.901 123 E CA -0.909 55.511 56.400 0.034 0.000 0.741 123 E CB 0.389 30.118 29.700 0.049 0.000 1.182 123 E HN 0.294 nan 8.360 nan 0.000 0.425 124 R N 1.369 121.868 120.500 -0.002 0.000 2.570 124 R HA 0.488 4.829 4.340 0.001 0.000 0.277 124 R C -0.373 175.958 176.300 0.052 0.000 1.039 124 R CA -0.509 55.593 56.100 0.003 0.000 1.065 124 R CB 0.538 30.854 30.300 0.027 0.000 0.964 124 R HN 0.167 nan 8.270 nan 0.000 0.428 125 V N 3.315 123.269 119.914 0.067 0.000 3.188 125 V HA 0.744 4.864 4.120 0.001 0.000 0.305 125 V C -2.047 174.174 176.094 0.212 0.000 1.232 125 V CA -0.921 61.453 62.300 0.124 0.000 1.043 125 V CB 2.159 34.042 31.823 0.099 0.000 1.068 125 V HN 0.765 nan 8.190 nan 0.000 0.439 126 F N 4.810 124.781 119.950 0.035 0.000 3.361 126 F HA 0.618 5.145 4.527 0.000 0.000 0.390 126 F C -0.635 175.183 175.800 0.030 0.000 1.251 126 F CA -0.275 57.732 58.000 0.012 0.000 1.260 126 F CB 0.791 39.867 39.000 0.127 0.000 1.847 126 F HN 0.681 nan 8.300 nan 0.000 0.673 127 E N 2.204 122.206 120.200 -0.330 0.000 2.449 127 E HA 0.633 4.983 4.350 0.001 0.000 0.254 127 E C -1.516 174.909 176.600 -0.292 0.000 0.907 127 E CA -1.257 54.928 56.400 -0.359 0.000 0.840 127 E CB 2.604 32.216 29.700 -0.147 0.000 1.459 127 E HN 0.469 nan 8.360 nan 0.000 0.407 128 E N 0.255 120.334 120.200 -0.202 0.000 2.275 128 E HA 0.452 4.802 4.350 0.001 0.000 0.270 128 E C -2.102 174.450 176.600 -0.080 0.000 0.882 128 E CA -0.950 55.372 56.400 -0.130 0.000 0.758 128 E CB 2.477 32.099 29.700 -0.129 0.000 1.195 128 E HN 0.351 nan 8.360 nan 0.000 0.419 129 V N 4.253 124.135 119.914 -0.054 0.000 2.577 129 V HA 0.341 4.462 4.120 0.001 0.000 0.294 129 V C -1.323 174.753 176.094 -0.030 0.000 1.052 129 V CA -0.334 61.943 62.300 -0.039 0.000 0.891 129 V CB 1.505 33.309 31.823 -0.033 0.000 1.017 129 V HN 0.936 nan 8.190 nan 0.000 0.436 130 D N 4.220 124.603 120.400 -0.028 0.000 2.800 130 D HA -0.166 4.474 4.640 0.001 0.000 0.232 130 D C 0.485 176.771 176.300 -0.023 0.000 1.137 130 D CA 1.522 55.507 54.000 -0.024 0.000 0.718 130 D CB -0.982 39.805 40.800 -0.023 0.000 1.084 130 D HN 1.071 nan 8.370 nan 0.000 0.432 131 D N -2.041 118.344 120.400 -0.025 0.000 3.012 131 D HA -0.186 4.455 4.640 0.001 0.000 0.222 131 D C -0.390 175.896 176.300 -0.023 0.000 1.167 131 D CA 0.917 54.903 54.000 -0.023 0.000 0.854 131 D CB -0.734 40.054 40.800 -0.019 0.000 1.107 131 D HN 0.356 nan 8.370 nan 0.000 0.421 132 V N 1.303 121.204 119.914 -0.023 0.000 2.394 132 V HA 0.291 4.411 4.120 0.001 0.000 0.282 132 V C 0.490 176.566 176.094 -0.029 0.000 1.031 132 V CA -0.863 61.428 62.300 -0.016 0.000 0.881 132 V CB 2.033 33.857 31.823 0.002 0.000 0.982 132 V HN 0.092 nan 8.190 nan 0.000 0.451 133 L N 6.998 128.199 121.223 -0.036 0.000 2.282 133 L HA 0.413 4.753 4.340 0.001 0.000 0.287 133 L C -0.310 176.549 176.870 -0.018 0.000 1.075 133 L CA 0.284 55.103 54.840 -0.035 0.000 0.839 133 L CB 1.246 43.290 42.059 -0.024 0.000 1.219 133 L HN 0.437 nan 8.230 nan 0.000 0.434 134 V N 7.309 127.219 119.914 -0.006 0.000 2.364 134 V HA 0.401 4.521 4.120 0.001 0.000 0.272 134 V C 0.443 176.579 176.094 0.070 0.000 1.036 134 V CA -0.381 61.956 62.300 0.061 0.000 0.880 134 V CB 1.565 33.439 31.823 0.086 0.000 0.991 134 V HN 0.514 nan 8.190 nan 0.000 0.460 135 I N 4.935 125.536 120.570 0.052 0.000 2.465 135 I HA 0.476 4.646 4.170 0.001 0.000 0.291 135 I C -0.315 175.704 176.117 -0.164 0.000 1.014 135 I CA -0.444 60.810 61.300 -0.076 0.000 1.093 135 I CB 2.035 39.866 38.000 -0.282 0.000 1.267 135 I HN 0.508 nan 8.210 nan 0.000 0.431 136 N N 8.267 126.831 118.700 -0.228 0.000 2.491 136 N HA 0.325 5.065 4.740 0.001 0.000 0.274 136 N C -2.094 173.313 175.510 -0.172 0.000 1.023 136 N CA -2.111 50.690 53.050 -0.415 0.000 0.902 136 N CB 2.546 40.626 38.487 -0.678 0.000 1.267 136 N HN 0.228 nan 8.380 nan 0.000 0.503 137 P HA 0.008 nan 4.420 nan 0.000 0.221 137 P C 0.670 177.951 177.300 -0.033 0.000 1.145 137 P CA 1.215 64.319 63.100 0.007 0.000 0.795 137 P CB 0.270 31.962 31.700 -0.013 0.000 0.775 138 G N 0.858 109.595 108.800 -0.106 0.000 2.610 138 G HA2 -0.134 3.826 3.960 0.001 0.000 0.304 138 G HA3 -0.134 3.826 3.960 0.001 0.000 0.304 138 G C -1.092 173.712 174.900 -0.160 0.000 1.309 138 G CA -0.312 44.730 45.100 -0.098 0.000 0.906 138 G HN 0.456 nan 8.290 nan 0.000 0.521 139 E N -0.778 119.324 120.200 -0.164 0.000 2.081 139 E HA 0.488 4.839 4.350 0.001 0.000 0.281 139 E C 1.228 177.703 176.600 -0.208 0.000 0.986 139 E CA -0.271 55.973 56.400 -0.260 0.000 0.796 139 E CB 1.277 30.818 29.700 -0.265 0.000 1.085 139 E HN 0.928 nan 8.360 nan 0.000 0.398 140 C N 3.443 122.617 119.300 -0.210 0.000 2.422 140 C HA -0.184 4.277 4.460 0.001 0.000 0.279 140 C C 2.598 177.416 174.990 -0.286 0.000 1.305 140 C CA 1.017 59.913 59.018 -0.202 0.000 1.757 140 C CB -1.241 26.411 27.740 -0.146 0.000 1.962 140 C HN 1.019 nan 8.230 nan 0.000 0.499 141 C N 0.148 119.279 119.300 -0.282 0.000 2.435 141 C HA 0.341 4.801 4.460 0.001 0.000 0.279 141 C C 2.363 176.987 174.990 -0.611 0.000 1.321 141 C CA 0.890 59.612 59.018 -0.494 0.000 1.752 141 C CB -1.756 25.743 27.740 -0.402 0.000 1.959 141 C HN 1.200 nan 8.230 nan 0.000 0.500 142 G N -0.822 107.776 108.800 -0.337 0.000 2.159 142 G HA2 -0.302 3.658 3.960 0.001 0.000 0.256 142 G HA3 -0.302 3.658 3.960 0.001 0.000 0.256 142 G C 0.291 175.159 174.900 -0.052 0.000 0.977 142 G CA 0.659 45.643 45.100 -0.193 0.000 0.652 142 G HN 0.543 nan 8.290 nan 0.000 0.531 143 Y N 0.154 120.517 120.300 0.105 0.000 2.114 143 Y HA 0.057 4.607 4.550 0.001 0.000 0.284 143 Y C 2.924 178.847 175.900 0.038 0.000 1.143 143 Y CA 1.464 59.613 58.100 0.080 0.000 1.135 143 Y CB -0.667 37.833 38.460 0.066 0.000 0.980 143 Y HN 0.283 nan 8.280 nan 0.000 0.499 144 L N -0.595 120.755 121.223 0.212 0.000 2.072 144 L HA -0.129 4.211 4.340 0.001 0.000 0.205 144 L C 2.333 179.242 176.870 0.065 0.000 1.079 144 L CA 2.432 57.315 54.840 0.070 0.000 0.752 144 L CB -1.692 40.346 42.059 -0.035 0.000 0.906 144 L HN 0.418 nan 8.230 nan 0.000 0.436 145 T N -4.252 110.349 114.554 0.079 0.000 3.037 145 T HA 0.175 4.525 4.350 0.001 0.000 0.252 145 T C 1.488 176.210 174.700 0.037 0.000 1.073 145 T CA 0.787 62.915 62.100 0.047 0.000 1.091 145 T CB 0.595 69.486 68.868 0.038 0.000 0.935 145 T HN 0.420 nan 8.240 nan 0.000 0.488 146 G N 1.122 109.949 108.800 0.045 0.000 2.159 146 G HA2 -0.178 3.782 3.960 0.001 0.000 0.256 146 G HA3 -0.178 3.782 3.960 0.001 0.000 0.256 146 G C -0.136 174.764 174.900 -0.000 0.000 0.977 146 G CA 0.193 45.312 45.100 0.033 0.000 0.652 146 G HN 0.602 nan 8.290 nan 0.000 0.531 147 I N 2.804 123.367 120.570 -0.013 0.000 2.464 147 I HA 0.378 4.548 4.170 0.001 0.000 0.277 147 I C -2.028 174.048 176.117 -0.068 0.000 1.040 147 I CA -3.016 58.263 61.300 -0.035 0.000 1.153 147 I CB 1.932 39.921 38.000 -0.019 0.000 1.274 147 I HN -0.097 nan 8.210 nan 0.000 0.469 148 P HA 0.291 nan 4.420 nan 0.000 0.282 148 P C -0.504 176.715 177.300 -0.135 0.000 1.262 148 P CA -0.062 62.944 63.100 -0.158 0.000 0.773 148 P CB 1.037 32.599 31.700 -0.231 0.000 0.879 149 T N 1.387 115.864 114.554 -0.128 0.000 2.865 149 T HA 0.848 5.198 4.350 0.001 0.000 0.294 149 T C 0.069 174.706 174.700 -0.106 0.000 1.119 149 T CA -0.747 61.287 62.100 -0.109 0.000 1.007 149 T CB 1.418 70.244 68.868 -0.070 0.000 1.225 149 T HN 0.478 nan 8.240 nan 0.000 0.515 150 I N -2.881 117.639 120.570 -0.084 0.000 3.464 150 I HA 0.956 5.126 4.170 0.001 0.000 0.317 150 I C -0.436 175.695 176.117 0.022 0.000 1.229 150 I CA -1.507 59.780 61.300 -0.022 0.000 0.926 150 I CB 1.535 39.485 38.000 -0.083 0.000 1.341 150 I HN 1.092 nan 8.210 nan 0.000 0.479 151 G N 0.878 109.766 108.800 0.146 0.000 2.660 151 G HA2 0.747 4.708 3.960 0.001 0.000 0.290 151 G HA3 0.747 4.708 3.960 0.001 0.000 0.290 151 G C -1.806 173.196 174.900 0.170 0.000 1.432 151 G CA -0.744 44.389 45.100 0.055 0.000 0.807 151 G HN 0.639 nan 8.290 nan 0.000 0.485 152 I N 0.547 121.086 120.570 -0.052 0.000 2.512 152 I HA 0.326 4.496 4.170 0.001 0.000 0.287 152 I C -1.256 174.925 176.117 0.108 0.000 1.069 152 I CA -0.721 60.626 61.300 0.078 0.000 1.056 152 I CB 2.169 40.204 38.000 0.059 0.000 1.229 152 I HN 0.370 nan 8.210 nan 0.000 0.429 153 L N 6.164 127.521 121.223 0.224 0.000 2.282 153 L HA 0.439 4.780 4.340 0.001 0.000 0.288 153 L C -0.133 176.824 176.870 0.146 0.000 1.033 153 L CA 0.175 55.166 54.840 0.252 0.000 0.807 153 L CB 1.192 43.419 42.059 0.279 0.000 1.209 153 L HN 0.512 nan 8.230 nan 0.000 0.423 154 D N 3.157 123.630 120.400 0.122 0.000 2.365 154 D HA 0.038 4.678 4.640 0.001 0.000 0.237 154 D C 0.696 177.061 176.300 0.109 0.000 1.190 154 D CA 0.261 54.314 54.000 0.089 0.000 0.867 154 D CB 1.378 42.218 40.800 0.066 0.000 1.050 154 D HN 0.819 nan 8.370 nan 0.000 0.491 155 T N 2.493 117.113 114.554 0.109 0.000 2.746 155 T HA -0.231 4.119 4.350 0.001 0.000 0.267 155 T C 1.376 176.136 174.700 0.101 0.000 1.039 155 T CA 1.240 63.418 62.100 0.131 0.000 1.142 155 T CB -0.070 68.873 68.868 0.125 0.000 0.866 155 T HN 0.437 nan 8.240 nan 0.000 0.444 156 E N 1.772 122.017 120.200 0.075 0.000 2.112 156 E HA 0.108 4.458 4.350 0.001 0.000 0.190 156 E C 1.998 178.633 176.600 0.057 0.000 0.979 156 E CA 0.753 57.190 56.400 0.061 0.000 0.814 156 E CB -0.220 29.508 29.700 0.047 0.000 0.762 156 E HN 0.459 nan 8.360 nan 0.000 0.460 157 K N 0.508 120.944 120.400 0.060 0.000 2.379 157 K HA 0.079 4.399 4.320 0.001 0.000 0.194 157 K C -0.252 176.392 176.600 0.074 0.000 1.031 157 K CA 0.096 56.418 56.287 0.059 0.000 1.037 157 K CB 0.310 32.842 32.500 0.053 0.000 0.824 157 K HN -0.157 nan 8.250 nan 0.000 0.516 158 K N 1.579 122.031 120.400 0.088 0.000 3.125 158 K HA -0.154 4.166 4.320 0.001 0.000 0.268 158 K C -1.421 175.266 176.600 0.144 0.000 1.078 158 K CA 0.959 57.310 56.287 0.107 0.000 0.775 158 K CB -1.630 30.920 32.500 0.083 0.000 1.253 158 K HN 0.471 nan 8.250 nan 0.000 0.486 159 E N 0.236 120.515 120.200 0.132 0.000 2.179 159 E HA 0.395 4.745 4.350 0.001 0.000 0.275 159 E C -0.726 175.948 176.600 0.123 0.000 0.945 159 E CA -0.770 55.709 56.400 0.131 0.000 0.792 159 E CB 1.370 31.116 29.700 0.077 0.000 1.125 159 E HN 0.166 nan 8.360 nan 0.000 0.397 160 Y N 2.025 122.247 120.300 -0.130 0.000 2.598 160 Y HA 0.556 5.106 4.550 0.000 0.000 0.340 160 Y C -1.310 174.345 175.900 -0.408 0.000 1.038 160 Y CA -0.986 56.916 58.100 -0.331 0.000 1.100 160 Y CB 1.574 39.654 38.460 -0.633 0.000 1.281 160 Y HN 0.523 nan 8.280 nan 0.000 0.488 161 R N 1.597 121.393 120.500 -1.174 0.000 2.560 161 R HA 0.365 4.705 4.340 0.001 0.000 0.267 161 R C -1.671 174.076 176.300 -0.923 0.000 1.150 161 R CA -0.864 54.743 56.100 -0.822 0.000 0.997 161 R CB 0.866 30.933 30.300 -0.389 0.000 1.250 161 R HN 0.565 nan 8.270 nan 0.000 0.433 162 E N 2.327 122.153 120.200 -0.623 0.000 2.392 162 E HA 0.366 4.716 4.350 0.001 0.000 0.256 162 E C -0.275 176.175 176.600 -0.250 0.000 1.145 162 E CA -0.323 55.856 56.400 -0.368 0.000 0.929 162 E CB 0.978 30.580 29.700 -0.164 0.000 0.998 162 E HN 0.437 nan 8.360 nan 0.000 0.442 163 I N 1.982 122.447 120.570 -0.176 0.000 2.531 163 I HA 0.137 4.307 4.170 0.001 0.000 0.283 163 I C -0.948 175.092 176.117 -0.128 0.000 1.083 163 I CA -0.692 60.519 61.300 -0.147 0.000 1.071 163 I CB 1.699 39.608 38.000 -0.153 0.000 1.210 163 I HN 0.198 nan 8.210 nan 0.000 0.450 164 V N 6.704 126.554 119.914 -0.107 0.000 2.614 164 V HA 0.261 4.381 4.120 0.001 0.000 0.291 164 V C 0.642 176.671 176.094 -0.108 0.000 1.049 164 V CA -0.105 62.136 62.300 -0.097 0.000 1.038 164 V CB 1.255 33.034 31.823 -0.073 0.000 0.980 164 V HN 0.493 nan 8.190 nan 0.000 0.481 165 L N 0.000 121.150 121.223 -0.122 0.000 2.949 165 L HA 0.000 4.340 4.340 0.001 0.000 0.249 165 L CA 0.000 54.762 54.840 -0.130 0.000 0.813 165 L CB 0.000 41.958 42.059 -0.168 0.000 0.961 165 L HN 0.000 nan 8.230 nan 0.000 0.502