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 3b7j_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.919 176.870 0.082 0.000 1.165 8 L CA 0.000 54.928 54.840 0.146 0.000 0.813 8 L CB 0.000 42.159 42.059 0.167 0.000 0.961 9 Q N 0.860 120.675 119.800 0.025 0.000 2.185 9 Q HA 0.446 4.779 4.340 -0.012 0.000 0.225 9 Q C 0.131 176.046 176.000 -0.142 0.000 0.983 9 Q CA -0.610 55.078 55.803 -0.192 0.000 0.950 9 Q CB 1.635 30.070 28.738 -0.505 0.000 1.176 9 Q HN 0.608 nan 8.270 nan 0.000 0.510 10 S N -0.620 114.961 115.700 -0.198 0.000 2.512 10 S HA 0.077 4.540 4.470 -0.012 0.000 0.216 10 S C -0.192 174.307 174.600 -0.170 0.000 1.006 10 S CA 0.056 58.211 58.200 -0.075 0.000 0.915 10 S CB 0.527 63.706 63.200 -0.035 0.000 0.824 10 S HN 0.358 nan 8.310 nan 0.000 0.497 11 Q N 0.288 119.833 119.800 -0.425 0.000 2.333 11 Q HA 0.554 4.887 4.340 -0.012 0.000 0.267 11 Q C -1.821 173.739 176.000 -0.734 0.000 1.012 11 Q CA -0.197 55.344 55.803 -0.437 0.000 0.824 11 Q CB 1.501 30.047 28.738 -0.320 0.000 1.290 11 Q HN 0.245 nan 8.270 nan 0.000 0.449 12 F N 1.857 121.609 119.950 -0.331 0.000 2.578 12 F HA 0.510 5.030 4.527 -0.011 0.000 0.311 12 F C -0.619 175.048 175.800 -0.222 0.000 1.094 12 F CA -0.642 57.285 58.000 -0.122 0.000 0.923 12 F CB 1.309 40.270 39.000 -0.066 0.000 1.230 12 F HN 0.408 nan 8.300 nan 0.000 0.450 13 F N 1.768 121.978 119.950 0.433 0.000 2.572 13 F HA 0.418 4.938 4.527 -0.012 0.000 0.342 13 F C 1.307 177.151 175.800 0.075 0.000 1.064 13 F CA -0.844 57.241 58.000 0.142 0.000 1.008 13 F CB 0.370 39.407 39.000 0.061 0.000 1.303 13 F HN 0.376 nan 8.300 nan 0.000 0.492 14 I N 1.414 122.099 120.570 0.192 0.000 2.236 14 I HA -0.287 3.876 4.170 -0.012 0.000 0.249 14 I C 2.221 178.383 176.117 0.075 0.000 1.102 14 I CA 1.681 63.035 61.300 0.090 0.000 1.365 14 I CB -0.477 37.556 38.000 0.055 0.000 1.051 14 I HN 0.582 nan 8.210 nan 0.000 0.420 15 E N -0.418 119.785 120.200 0.004 0.000 2.085 15 E HA -0.278 4.065 4.350 -0.012 0.000 0.194 15 E C 2.117 178.723 176.600 0.010 0.000 0.994 15 E CA 2.234 58.587 56.400 -0.079 0.000 0.801 15 E CB -1.009 28.542 29.700 -0.249 0.000 0.743 15 E HN 0.705 nan 8.360 nan 0.000 0.453 16 H N 0.498 119.765 119.070 0.328 0.000 2.436 16 H HA 0.172 4.721 4.556 -0.012 0.000 0.294 16 H C 2.290 177.902 175.328 0.474 0.000 1.048 16 H CA 0.772 57.131 56.048 0.518 0.000 1.353 16 H CB -0.039 30.076 29.762 0.588 0.000 1.414 16 H HN 0.035 nan 8.280 nan 0.000 0.536 17 I N 0.620 121.429 120.570 0.398 0.000 2.286 17 I HA -0.241 3.922 4.170 -0.012 0.000 0.248 17 I C 1.715 177.942 176.117 0.183 0.000 1.115 17 I CA 1.089 62.555 61.300 0.276 0.000 1.392 17 I CB -0.152 37.897 38.000 0.081 0.000 1.065 17 I HN 0.249 nan 8.210 nan 0.000 0.418 18 L N -0.059 121.245 121.223 0.135 0.000 2.201 18 L HA -0.208 4.125 4.340 -0.012 0.000 0.212 18 L C 2.410 179.299 176.870 0.031 0.000 1.105 18 L CA 1.248 56.130 54.840 0.070 0.000 0.775 18 L CB -0.433 41.660 42.059 0.055 0.000 0.913 18 L HN 0.319 nan 8.230 nan 0.000 0.440 19 Q N -0.796 119.041 119.800 0.063 0.000 2.389 19 Q HA -0.045 4.288 4.340 -0.012 0.000 0.204 19 Q C 1.838 177.708 176.000 -0.216 0.000 0.944 19 Q CA 0.666 56.440 55.803 -0.049 0.000 0.908 19 Q CB 0.447 29.190 28.738 0.010 0.000 1.002 19 Q HN 0.446 nan 8.270 nan 0.000 0.493 20 I N -0.220 120.244 120.570 -0.176 0.000 2.947 20 I HA 0.057 4.220 4.170 -0.012 0.000 0.263 20 I C 0.917 176.815 176.117 -0.366 0.000 1.130 20 I CA 0.616 61.672 61.300 -0.407 0.000 1.448 20 I CB -0.295 37.447 38.000 -0.429 0.000 1.222 20 I HN 0.084 nan 8.210 nan 0.000 0.453 21 L N 3.029 124.177 121.223 -0.124 0.000 2.375 21 L HA 0.215 4.548 4.340 -0.012 0.000 0.271 21 L C -1.225 175.628 176.870 -0.028 0.000 1.107 21 L CA -1.160 53.650 54.840 -0.050 0.000 0.806 21 L CB 0.784 42.875 42.059 0.054 0.000 1.146 21 L HN -0.038 nan 8.230 nan 0.000 0.447 22 P HA -0.017 nan 4.420 nan 0.000 0.235 22 P C 0.055 177.309 177.300 -0.077 0.000 1.177 22 P CA 0.300 63.336 63.100 -0.107 0.000 0.785 22 P CB 0.164 31.740 31.700 -0.206 0.000 0.885 23 H N 0.874 119.898 119.070 -0.077 0.000 2.972 23 H HA 0.244 4.793 4.556 -0.011 0.000 0.343 23 H C 1.062 176.380 175.328 -0.018 0.000 1.054 23 H CA 0.841 56.863 56.048 -0.044 0.000 1.412 23 H CB 0.253 29.991 29.762 -0.041 0.000 1.385 23 H HN -0.050 nan 8.280 nan 0.000 0.600 24 R N 0.977 121.533 120.500 0.093 0.000 2.831 24 R HA 0.183 4.516 4.340 -0.012 0.000 0.266 24 R C -0.959 175.410 176.300 0.115 0.000 1.051 24 R CA -1.292 54.865 56.100 0.095 0.000 0.943 24 R CB 0.848 31.186 30.300 0.064 0.000 1.228 24 R HN 0.653 nan 8.270 nan 0.000 0.467 25 Y N 3.777 124.091 120.300 0.024 0.000 2.811 25 Y HA 0.029 4.574 4.550 -0.009 0.000 0.334 25 Y C -1.114 174.792 175.900 0.010 0.000 1.247 25 Y CA -0.205 57.907 58.100 0.020 0.000 1.526 25 Y CB 0.579 39.047 38.460 0.013 0.000 1.284 25 Y HN 0.284 nan 8.280 nan 0.000 0.586 26 P HA 0.171 nan 4.420 nan 0.000 0.240 26 P C -0.504 176.591 177.300 -0.340 0.000 1.854 26 P CA 0.097 62.645 63.100 -0.920 0.000 1.081 26 P CB 0.396 31.366 31.700 -1.217 0.000 1.646 27 M N -0.283 119.239 119.600 -0.130 0.000 2.340 27 M HA 0.196 4.669 4.480 -0.012 0.000 0.345 27 M C -0.005 176.345 176.300 0.084 0.000 1.008 27 M CA -0.534 54.760 55.300 -0.009 0.000 0.987 27 M CB 0.490 33.109 32.600 0.033 0.000 1.598 27 M HN 0.016 nan 8.290 nan 0.000 0.569 28 L N 2.182 123.448 121.223 0.071 0.000 2.282 28 L HA 0.341 4.674 4.340 -0.012 0.000 0.287 28 L C -0.039 176.858 176.870 0.045 0.000 1.075 28 L CA 0.451 55.334 54.840 0.071 0.000 0.839 28 L CB 0.040 42.154 42.059 0.092 0.000 1.219 28 L HN 0.232 nan 8.230 nan 0.000 0.434 29 L N 6.037 127.270 121.223 0.018 0.000 2.984 29 L HA 0.367 4.700 4.340 -0.012 0.000 0.246 29 L C -0.624 176.323 176.870 0.128 0.000 1.268 29 L CA -0.264 54.633 54.840 0.095 0.000 1.054 29 L CB 0.180 42.333 42.059 0.156 0.000 1.393 29 L HN 0.339 nan 8.230 nan 0.000 0.532 30 V N -1.027 118.911 119.914 0.040 0.000 2.525 30 V HA 0.266 4.379 4.120 -0.012 0.000 0.299 30 V C -0.129 175.918 176.094 -0.078 0.000 1.034 30 V CA -0.494 61.822 62.300 0.027 0.000 0.863 30 V CB 2.244 34.036 31.823 -0.051 0.000 0.999 30 V HN 0.094 nan 8.190 nan 0.000 0.423 31 D N 2.710 123.000 120.400 -0.184 0.000 2.338 31 D HA 0.177 4.810 4.640 -0.012 0.000 0.208 31 D C 0.796 176.897 176.300 -0.332 0.000 0.997 31 D CA 0.548 54.408 54.000 -0.233 0.000 0.880 31 D CB 1.005 41.655 40.800 -0.250 0.000 0.980 31 D HN 0.454 nan 8.370 nan 0.000 0.509 32 R N -0.130 120.046 120.500 -0.541 0.000 2.634 32 R HA 0.449 4.782 4.340 -0.012 0.000 0.263 32 R C -1.782 174.264 176.300 -0.422 0.000 1.060 32 R CA -0.502 55.296 56.100 -0.503 0.000 0.898 32 R CB 1.607 31.533 30.300 -0.624 0.000 1.253 32 R HN -0.182 nan 8.270 nan 0.000 0.461 33 I N 2.709 123.094 120.570 -0.309 0.000 2.389 33 I HA 0.226 4.389 4.170 -0.012 0.000 0.288 33 I C 1.164 177.184 176.117 -0.163 0.000 0.999 33 I CA -0.435 60.737 61.300 -0.212 0.000 1.129 33 I CB 2.180 40.039 38.000 -0.236 0.000 1.288 33 I HN 0.839 nan 8.210 nan 0.000 0.444 34 T N 0.604 115.106 114.554 -0.088 0.000 3.015 34 T HA 0.295 4.638 4.350 -0.012 0.000 0.250 34 T C 0.534 175.199 174.700 -0.058 0.000 1.057 34 T CA 0.145 62.199 62.100 -0.077 0.000 1.066 34 T CB 0.296 69.155 68.868 -0.015 0.000 0.959 34 T HN 0.527 nan 8.240 nan 0.000 0.488 35 E N 0.412 120.592 120.200 -0.033 0.000 2.331 35 E HA 0.622 4.965 4.350 -0.012 0.000 0.275 35 E C -2.075 174.550 176.600 0.041 0.000 0.895 35 E CA -0.920 55.480 56.400 -0.001 0.000 0.753 35 E CB 2.497 32.196 29.700 -0.003 0.000 1.216 35 E HN 0.046 nan 8.360 nan 0.000 0.434 36 L N 2.817 124.087 121.223 0.078 0.000 2.588 36 L HA 0.391 4.724 4.340 -0.012 0.000 0.263 36 L C -2.051 174.890 176.870 0.118 0.000 0.935 36 L CA -0.344 54.577 54.840 0.135 0.000 0.891 36 L CB 1.839 44.062 42.059 0.273 0.000 1.318 36 L HN 0.673 nan 8.230 nan 0.000 0.409 37 Q N 3.530 123.393 119.800 0.106 0.000 2.337 37 Q HA 0.726 5.059 4.340 -0.012 0.000 0.264 37 Q C -0.437 175.618 176.000 0.091 0.000 1.007 37 Q CA -0.134 55.723 55.803 0.089 0.000 0.727 37 Q CB 1.859 30.642 28.738 0.074 0.000 1.256 37 Q HN 0.799 nan 8.270 nan 0.000 0.467 38 A N 3.906 126.776 122.820 0.084 0.000 2.598 38 A HA 0.016 4.329 4.320 -0.012 0.000 0.239 38 A C 0.358 177.986 177.584 0.074 0.000 1.032 38 A CA 1.180 53.257 52.037 0.066 0.000 0.760 38 A CB -0.485 18.541 19.000 0.044 0.000 0.946 38 A HN 1.116 nan 8.150 nan 0.000 0.512 39 N N 0.290 119.052 118.700 0.104 0.000 2.857 39 N HA -0.289 4.444 4.740 -0.012 0.000 0.242 39 N C 0.949 176.541 175.510 0.137 0.000 0.983 39 N CA 1.831 54.941 53.050 0.100 0.000 0.934 39 N CB -0.655 37.822 38.487 -0.016 0.000 1.115 39 N HN 0.850 nan 8.380 nan 0.000 0.593 40 Q N -0.424 119.455 119.800 0.131 0.000 2.631 40 Q HA 0.197 4.530 4.340 -0.012 0.000 0.220 40 Q C 0.172 176.248 176.000 0.125 0.000 0.819 40 Q CA 0.695 56.570 55.803 0.120 0.000 0.914 40 Q CB 0.713 29.505 28.738 0.091 0.000 1.248 40 Q HN 0.422 nan 8.270 nan 0.000 0.629 41 K N -0.647 119.820 120.400 0.113 0.000 2.672 41 K HA 0.594 4.907 4.320 -0.012 0.000 0.295 41 K C -1.745 174.910 176.600 0.092 0.000 1.042 41 K CA -0.772 55.579 56.287 0.107 0.000 0.869 41 K CB 1.435 33.996 32.500 0.103 0.000 1.541 41 K HN 0.074 nan 8.250 nan 0.000 0.396 42 I N 0.891 121.507 120.570 0.076 0.000 2.775 42 I HA 0.482 4.645 4.170 -0.012 0.000 0.295 42 I C -1.909 174.210 176.117 0.002 0.000 1.287 42 I CA -0.982 60.346 61.300 0.047 0.000 1.029 42 I CB 2.397 40.425 38.000 0.046 0.000 1.282 42 I HN 0.483 nan 8.210 nan 0.000 0.426 43 V N 6.800 126.684 119.914 -0.050 0.000 2.482 43 V HA 0.911 5.024 4.120 -0.012 0.000 0.295 43 V C -0.145 175.890 176.094 -0.099 0.000 1.026 43 V CA -0.150 62.050 62.300 -0.168 0.000 0.856 43 V CB 1.102 32.781 31.823 -0.241 0.000 1.001 43 V HN 0.870 nan 8.190 nan 0.000 0.424 44 A N 4.713 127.504 122.820 -0.048 0.000 2.564 44 A HA 1.077 5.390 4.320 -0.012 0.000 0.288 44 A C -1.523 176.094 177.584 0.056 0.000 1.164 44 A CA -0.625 51.409 52.037 -0.006 0.000 0.712 44 A CB 2.260 21.239 19.000 -0.036 0.000 1.303 44 A HN 1.407 nan 8.150 nan 0.000 0.418 45 Y N -1.203 119.014 120.300 -0.139 0.000 2.638 45 Y HA 0.807 5.350 4.550 -0.011 0.000 0.335 45 Y C -0.962 174.807 175.900 -0.217 0.000 1.155 45 Y CA -1.041 56.873 58.100 -0.309 0.000 1.046 45 Y CB 1.518 39.828 38.460 -0.249 0.000 1.303 45 Y HN 0.715 nan 8.280 nan 0.000 0.460 46 K N 2.584 122.876 120.400 -0.179 0.000 2.507 46 K HA 0.395 4.708 4.320 -0.012 0.000 0.251 46 K C -1.539 175.049 176.600 -0.019 0.000 0.943 46 K CA -0.716 55.502 56.287 -0.114 0.000 0.794 46 K CB 1.272 33.748 32.500 -0.040 0.000 1.188 46 K HN 0.890 nan 8.250 nan 0.000 0.428 47 N N 3.366 122.096 118.700 0.050 0.000 2.508 47 N HA 0.206 4.939 4.740 -0.012 0.000 0.264 47 N C -0.439 175.043 175.510 -0.048 0.000 1.216 47 N CA -0.013 53.068 53.050 0.051 0.000 0.943 47 N CB 0.581 39.127 38.487 0.099 0.000 1.113 47 N HN 0.458 nan 8.380 nan 0.000 0.447 48 I N 1.045 121.575 120.570 -0.068 0.000 2.355 48 I HA 0.236 4.399 4.170 -0.012 0.000 0.288 48 I C 0.716 176.842 176.117 0.015 0.000 0.999 48 I CA -0.319 60.936 61.300 -0.075 0.000 1.163 48 I CB 0.835 38.744 38.000 -0.150 0.000 1.316 48 I HN 0.276 nan 8.210 nan 0.000 0.454 49 T N 4.331 118.940 114.554 0.092 0.000 2.924 49 T HA 0.372 4.715 4.350 -0.012 0.000 0.291 49 T C 0.599 175.352 174.700 0.089 0.000 1.045 49 T CA -0.382 61.770 62.100 0.086 0.000 1.015 49 T CB 1.123 70.054 68.868 0.104 0.000 1.103 49 T HN 0.367 nan 8.240 nan 0.000 0.496 50 F N 3.056 122.951 119.950 -0.091 0.000 2.365 50 F HA 0.182 4.704 4.527 -0.008 0.000 0.300 50 F C 1.753 177.610 175.800 0.096 0.000 1.090 50 F CA 1.113 59.027 58.000 -0.142 0.000 1.408 50 F CB -0.048 38.875 39.000 -0.129 0.000 1.060 50 F HN 0.653 nan 8.300 nan 0.000 0.534 51 N N 1.306 120.083 118.700 0.128 0.000 2.581 51 N HA -0.056 4.678 4.740 -0.012 0.000 0.230 51 N C -0.822 174.749 175.510 0.102 0.000 1.310 51 N CA 0.093 53.201 53.050 0.097 0.000 0.886 51 N CB -0.292 38.272 38.487 0.130 0.000 1.205 51 N HN 0.463 nan 8.380 nan 0.000 0.488 52 E N -0.213 120.064 120.200 0.129 0.000 2.187 52 E HA 0.023 4.366 4.350 -0.012 0.000 0.268 52 E C -0.168 176.465 176.600 0.054 0.000 0.896 52 E CA -0.661 55.837 56.400 0.164 0.000 0.766 52 E CB 1.725 31.577 29.700 0.254 0.000 1.142 52 E HN 0.105 nan 8.360 nan 0.000 0.408 53 D N 1.931 122.352 120.400 0.036 0.000 2.190 53 D HA -0.168 4.465 4.640 -0.012 0.000 0.200 53 D C 1.637 177.868 176.300 -0.115 0.000 0.992 53 D CA 0.848 54.838 54.000 -0.016 0.000 0.854 53 D CB 0.163 40.980 40.800 0.028 0.000 0.936 53 D HN 0.290 nan 8.370 nan 0.000 0.462 54 V N -0.430 119.344 119.914 -0.233 0.000 2.453 54 V HA -0.244 3.869 4.120 -0.012 0.000 0.252 54 V C 1.842 177.689 176.094 -0.412 0.000 1.068 54 V CA 1.598 63.660 62.300 -0.397 0.000 1.070 54 V CB -0.623 30.834 31.823 -0.611 0.000 0.664 54 V HN 0.215 nan 8.190 nan 0.000 0.461 55 F N 0.129 119.999 119.950 -0.132 0.000 2.699 55 F HA 0.007 4.530 4.527 -0.006 0.000 0.298 55 F C 2.224 177.948 175.800 -0.126 0.000 1.154 55 F CA 0.809 58.724 58.000 -0.141 0.000 1.457 55 F CB -0.409 38.435 39.000 -0.259 0.000 1.106 55 F HN 0.234 nan 8.300 nan 0.000 0.585 56 N N 0.250 118.951 118.700 0.002 0.000 2.244 56 N HA -0.078 4.656 4.740 -0.012 0.000 0.183 56 N C 2.007 177.546 175.510 0.047 0.000 1.016 56 N CA 1.386 54.453 53.050 0.028 0.000 0.866 56 N CB -0.318 38.175 38.487 0.009 0.000 0.980 56 N HN 0.334 nan 8.380 nan 0.000 0.430 57 G N -2.129 106.672 108.800 0.001 0.000 3.377 57 G HA2 -0.018 3.935 3.960 -0.012 0.000 0.257 57 G HA3 -0.018 3.935 3.960 -0.012 0.000 0.257 57 G C -0.036 174.824 174.900 -0.066 0.000 1.038 57 G CA -0.055 45.047 45.100 0.003 0.000 0.809 57 G HN 0.279 nan 8.290 nan 0.000 0.526 58 H N -0.308 118.596 119.070 -0.277 0.000 2.562 58 H HA 0.436 4.983 4.556 -0.014 0.000 0.230 58 H C -1.595 173.483 175.328 -0.416 0.000 1.415 58 H CA -0.492 55.093 56.048 -0.771 0.000 1.454 58 H CB -0.074 29.226 29.762 -0.770 0.000 1.716 58 H HN 0.020 nan 8.280 nan 0.000 0.538 59 F N 1.406 121.430 119.950 0.123 0.000 2.611 59 F HA 0.439 4.959 4.527 -0.013 0.000 0.324 59 F C -2.028 173.831 175.800 0.097 0.000 1.061 59 F CA -2.545 55.465 58.000 0.017 0.000 0.954 59 F CB 1.179 40.126 39.000 -0.089 0.000 1.301 59 F HN 0.238 nan 8.300 nan 0.000 0.482 60 P HA 0.102 nan 4.420 nan 0.000 0.264 60 P C -0.397 177.016 177.300 0.189 0.000 1.193 60 P CA 0.866 64.087 63.100 0.202 0.000 0.763 60 P CB 0.123 31.912 31.700 0.147 0.000 0.810 61 N N 0.408 119.221 118.700 0.189 0.000 2.900 61 N HA -0.210 4.523 4.740 -0.012 0.000 0.240 61 N C 0.081 175.675 175.510 0.141 0.000 0.953 61 N CA 0.767 53.900 53.050 0.138 0.000 0.950 61 N CB -0.506 38.033 38.487 0.087 0.000 1.102 61 N HN 0.393 nan 8.380 nan 0.000 0.593 62 K N 0.081 120.606 120.400 0.208 0.000 3.157 62 K HA 0.193 4.506 4.320 -0.012 0.000 0.173 62 K C -2.899 173.879 176.600 0.297 0.000 1.127 62 K CA -1.304 55.109 56.287 0.210 0.000 0.849 62 K CB 1.051 33.661 32.500 0.183 0.000 1.038 62 K HN 0.002 nan 8.250 nan 0.000 0.603 63 P HA 0.073 nan 4.420 nan 0.000 0.260 63 P C -0.266 177.257 177.300 0.373 0.000 1.207 63 P CA -0.005 63.289 63.100 0.323 0.000 0.780 63 P CB 0.340 32.053 31.700 0.022 0.000 0.789 64 I N 4.921 125.838 120.570 0.579 0.000 2.447 64 I HA 0.240 4.403 4.170 -0.012 0.000 0.287 64 I C 0.171 176.649 176.117 0.601 0.000 1.023 64 I CA -1.191 60.427 61.300 0.531 0.000 1.083 64 I CB 1.061 39.316 38.000 0.424 0.000 1.245 64 I HN 0.187 nan 8.210 nan 0.000 0.434 65 F N 8.627 128.815 119.950 0.397 0.000 2.506 65 F HA 0.316 4.839 4.527 -0.006 0.000 0.371 65 F C -1.785 173.916 175.800 -0.166 0.000 1.078 65 F CA -1.799 56.240 58.000 0.065 0.000 1.195 65 F CB 0.477 39.580 39.000 0.171 0.000 1.099 65 F HN 0.269 nan 8.300 nan 0.000 0.548 66 P HA 0.017 nan 4.420 nan 0.000 0.260 66 P C 0.729 177.697 177.300 -0.552 0.000 1.185 66 P CA 0.609 63.163 63.100 -0.910 0.000 0.763 66 P CB 0.659 31.708 31.700 -1.084 0.000 0.776 67 G N 3.134 111.627 108.800 -0.511 0.000 2.469 67 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.220 67 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.220 67 G C 1.340 176.203 174.900 -0.062 0.000 1.136 67 G CA 1.125 45.849 45.100 -0.625 0.000 0.759 67 G HN 0.491 nan 8.290 nan 0.000 0.562 68 V N -1.068 118.775 119.914 -0.118 0.000 2.515 68 V HA 0.039 4.152 4.120 -0.012 0.000 0.250 68 V C 2.602 178.676 176.094 -0.034 0.000 1.058 68 V CA 1.327 63.628 62.300 0.003 0.000 1.064 68 V CB -0.475 31.307 31.823 -0.069 0.000 0.675 68 V HN 0.331 nan 8.190 nan 0.000 0.461 69 L N -0.604 120.501 121.223 -0.195 0.000 2.313 69 L HA 0.061 4.394 4.340 -0.012 0.000 0.214 69 L C 2.562 179.502 176.870 0.117 0.000 1.119 69 L CA 1.206 55.940 54.840 -0.178 0.000 0.809 69 L CB -0.355 41.332 42.059 -0.620 0.000 0.933 69 L HN 0.290 nan 8.230 nan 0.000 0.449 70 I N -0.851 119.850 120.570 0.218 0.000 2.252 70 I HA -0.232 3.931 4.170 -0.012 0.000 0.245 70 I C 2.439 178.742 176.117 0.310 0.000 1.102 70 I CA 0.931 62.495 61.300 0.441 0.000 1.385 70 I CB -0.219 38.059 38.000 0.464 0.000 1.064 70 I HN 0.002 nan 8.210 nan 0.000 0.414 71 V N 0.824 120.890 119.914 0.254 0.000 2.343 71 V HA -0.275 3.838 4.120 -0.012 0.000 0.247 71 V C 2.537 178.742 176.094 0.186 0.000 1.051 71 V CA 2.126 64.545 62.300 0.200 0.000 1.036 71 V CB -0.640 31.288 31.823 0.176 0.000 0.654 71 V HN 0.423 nan 8.190 nan 0.000 0.451 72 E N 1.147 121.456 120.200 0.181 0.000 2.118 72 E HA -0.155 4.188 4.350 -0.012 0.000 0.195 72 E C 2.165 178.740 176.600 -0.041 0.000 0.992 72 E CA 1.730 58.239 56.400 0.181 0.000 0.804 72 E CB -0.806 28.976 29.700 0.137 0.000 0.741 72 E HN 0.482 nan 8.360 nan 0.000 0.458 73 G N 0.049 108.781 108.800 -0.114 0.000 2.402 73 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.216 73 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.216 73 G C 1.621 175.882 174.900 -1.065 0.000 1.162 73 G CA 0.998 45.784 45.100 -0.524 0.000 0.777 73 G HN 0.270 nan 8.290 nan 0.000 0.539 74 M N 0.819 119.996 119.600 -0.705 0.000 2.117 74 M HA 0.041 4.514 4.480 -0.012 0.000 0.262 74 M C 3.041 179.189 176.300 -0.254 0.000 1.065 74 M CA 1.394 56.434 55.300 -0.434 0.000 1.114 74 M CB -0.198 32.365 32.600 -0.062 0.000 1.361 74 M HN 0.292 nan 8.290 nan 0.000 0.408 75 A N 0.034 122.754 122.820 -0.167 0.000 1.902 75 A HA -0.209 4.104 4.320 -0.012 0.000 0.217 75 A C 2.008 179.408 177.584 -0.308 0.000 1.181 75 A CA 1.560 53.456 52.037 -0.235 0.000 0.623 75 A CB -0.693 18.039 19.000 -0.446 0.000 0.818 75 A HN 0.572 nan 8.150 nan 0.000 0.443 76 Q N -0.390 119.205 119.800 -0.341 0.000 2.124 76 Q HA -0.111 4.222 4.340 -0.012 0.000 0.202 76 Q C 2.446 178.305 176.000 -0.236 0.000 0.977 76 Q CA 1.628 57.214 55.803 -0.361 0.000 0.850 76 Q CB -0.202 28.255 28.738 -0.468 0.000 0.901 76 Q HN 0.649 nan 8.270 nan 0.000 0.429 77 S N 0.426 115.976 115.700 -0.251 0.000 2.356 77 S HA -0.134 4.329 4.470 -0.012 0.000 0.223 77 S C 1.977 176.537 174.600 -0.068 0.000 1.032 77 S CA 1.172 59.283 58.200 -0.148 0.000 1.005 77 S CB -0.651 62.464 63.200 -0.142 0.000 0.867 77 S HN 0.642 nan 8.310 nan 0.000 0.449 78 G N 1.218 109.961 108.800 -0.095 0.000 2.440 78 G HA2 -0.116 3.837 3.960 -0.012 0.000 0.218 78 G HA3 -0.116 3.837 3.960 -0.012 0.000 0.218 78 G C 1.450 176.279 174.900 -0.118 0.000 1.154 78 G CA 1.054 46.116 45.100 -0.064 0.000 0.767 78 G HN 0.568 nan 8.290 nan 0.000 0.552 79 G N 0.259 108.971 108.800 -0.145 0.000 2.418 79 G HA2 -0.209 3.745 3.960 -0.012 0.000 0.217 79 G HA3 -0.209 3.745 3.960 -0.012 0.000 0.217 79 G C 1.633 176.466 174.900 -0.113 0.000 1.158 79 G CA 0.870 45.871 45.100 -0.164 0.000 0.771 79 G HN 0.395 nan 8.290 nan 0.000 0.545 80 F N 0.563 120.395 119.950 -0.196 0.000 2.134 80 F HA -0.014 4.505 4.527 -0.013 0.000 0.299 80 F C 2.310 178.019 175.800 -0.152 0.000 1.097 80 F CA 1.252 59.158 58.000 -0.157 0.000 1.264 80 F CB -0.055 38.840 39.000 -0.175 0.000 1.001 80 F HN 0.133 nan 8.300 nan 0.000 0.479 81 L N 0.830 122.114 121.223 0.102 0.000 2.017 81 L HA -0.053 4.280 4.340 -0.012 0.000 0.208 81 L C 2.459 179.101 176.870 -0.379 0.000 1.073 81 L CA 2.128 56.951 54.840 -0.029 0.000 0.745 81 L CB -1.450 40.604 42.059 -0.008 0.000 0.894 81 L HN 0.140 nan 8.230 nan 0.000 0.432 82 A N -0.911 121.502 122.820 -0.678 0.000 1.883 82 A HA -0.275 4.038 4.320 -0.012 0.000 0.217 82 A C 2.303 179.347 177.584 -0.901 0.000 1.186 82 A CA 2.009 53.109 52.037 -1.561 0.000 0.624 82 A CB -1.252 16.777 19.000 -1.618 0.000 0.822 82 A HN 0.564 nan 8.150 nan 0.000 0.444 83 F N 1.834 121.471 119.950 -0.522 0.000 2.075 83 F HA -0.183 4.338 4.527 -0.010 0.000 0.297 83 F C 2.767 178.476 175.800 -0.151 0.000 1.113 83 F CA 2.546 60.425 58.000 -0.202 0.000 1.218 83 F CB -0.625 38.222 39.000 -0.255 0.000 0.984 83 F HN 0.333 nan 8.300 nan 0.000 0.472 84 T N -2.826 111.574 114.554 -0.256 0.000 2.915 84 T HA -0.124 4.219 4.350 -0.012 0.000 0.269 84 T C 2.119 176.695 174.700 -0.206 0.000 1.071 84 T CA 1.363 63.319 62.100 -0.239 0.000 1.132 84 T CB -0.793 67.937 68.868 -0.230 0.000 0.878 84 T HN 0.238 nan 8.240 nan 0.000 0.479 85 S N 1.291 116.847 115.700 -0.240 0.000 2.383 85 S HA 0.152 4.615 4.470 -0.012 0.000 0.227 85 S C 1.859 176.340 174.600 -0.199 0.000 1.026 85 S CA 0.907 59.019 58.200 -0.146 0.000 0.981 85 S CB -0.383 62.779 63.200 -0.064 0.000 0.818 85 S HN 0.443 nan 8.310 nan 0.000 0.472 86 L N -1.129 119.870 121.223 -0.373 0.000 2.145 86 L HA 0.107 4.440 4.340 -0.012 0.000 0.201 86 L C 1.775 178.161 176.870 -0.806 0.000 1.075 86 L CA 0.739 55.188 54.840 -0.650 0.000 0.773 86 L CB -0.123 41.304 42.059 -1.054 0.000 0.936 86 L HN 0.418 nan 8.230 nan 0.000 0.451 87 W N 0.157 121.136 121.300 -0.536 0.000 3.008 87 W HA 0.394 5.047 4.660 -0.011 0.000 0.355 87 W C 1.015 177.355 176.519 -0.299 0.000 1.095 87 W CA 0.554 57.618 57.345 -0.468 0.000 1.738 87 W CB -0.218 28.797 29.460 -0.740 0.000 1.091 87 W HN 0.213 nan 8.180 nan 0.000 0.574 88 G N 1.903 110.655 108.800 -0.080 0.000 2.697 88 G HA2 -0.344 3.609 3.960 -0.012 0.000 0.240 88 G HA3 -0.344 3.609 3.960 -0.012 0.000 0.240 88 G C -0.845 174.138 174.900 0.138 0.000 1.346 88 G CA -0.479 44.654 45.100 0.055 0.000 0.887 88 G HN 0.081 nan 8.290 nan 0.000 0.569 89 F N 2.533 122.536 119.950 0.090 0.000 2.600 89 F HA 0.465 4.985 4.527 -0.012 0.000 0.345 89 F C 0.409 176.292 175.800 0.137 0.000 1.271 89 F CA -0.198 57.872 58.000 0.116 0.000 1.138 89 F CB 0.271 39.392 39.000 0.201 0.000 1.449 89 F HN 0.361 nan 8.300 nan 0.000 0.645 90 D N 7.521 127.871 120.400 -0.084 0.000 2.438 90 D HA 0.268 4.901 4.640 -0.012 0.000 0.257 90 D C -2.133 174.050 176.300 -0.194 0.000 1.148 90 D CA -2.068 51.891 54.000 -0.068 0.000 0.902 90 D CB 1.808 42.654 40.800 0.077 0.000 1.062 90 D HN 0.187 nan 8.370 nan 0.000 0.518 91 P HA -0.110 nan 4.420 nan 0.000 0.215 91 P C 1.161 178.320 177.300 -0.234 0.000 1.153 91 P CA 0.856 63.749 63.100 -0.345 0.000 0.853 91 P CB 0.586 32.123 31.700 -0.272 0.000 0.788 92 E N -0.540 119.568 120.200 -0.155 0.000 2.077 92 E HA -0.131 4.212 4.350 -0.012 0.000 0.193 92 E C 2.132 178.635 176.600 -0.162 0.000 0.989 92 E CA 1.087 57.409 56.400 -0.129 0.000 0.800 92 E CB -0.867 28.784 29.700 -0.080 0.000 0.746 92 E HN 0.346 nan 8.360 nan 0.000 0.452 93 I N 0.725 121.196 120.570 -0.164 0.000 2.406 93 I HA -0.146 4.017 4.170 -0.012 0.000 0.249 93 I C 2.359 178.299 176.117 -0.296 0.000 1.122 93 I CA 0.692 61.847 61.300 -0.241 0.000 1.431 93 I CB -0.280 37.505 38.000 -0.357 0.000 1.087 93 I HN -0.022 nan 8.210 nan 0.000 0.424 94 A N 0.870 123.481 122.820 -0.349 0.000 1.940 94 A HA -0.283 4.030 4.320 -0.012 0.000 0.219 94 A C 2.327 179.583 177.584 -0.546 0.000 1.176 94 A CA 1.829 53.345 52.037 -0.868 0.000 0.631 94 A CB -0.564 17.781 19.000 -1.090 0.000 0.814 94 A HN 0.347 nan 8.150 nan 0.000 0.446 95 K N -0.323 119.858 120.400 -0.365 0.000 2.360 95 K HA -0.130 4.183 4.320 -0.012 0.000 0.201 95 K C 1.496 177.957 176.600 -0.231 0.000 1.046 95 K CA 1.677 57.807 56.287 -0.263 0.000 0.945 95 K CB -0.165 32.219 32.500 -0.194 0.000 0.750 95 K HN 0.663 nan 8.250 nan 0.000 0.464 96 T N -2.892 111.512 114.554 -0.250 0.000 3.054 96 T HA 0.240 4.583 4.350 -0.012 0.000 0.255 96 T C 0.243 174.812 174.700 -0.218 0.000 1.035 96 T CA -0.486 61.492 62.100 -0.203 0.000 0.941 96 T CB 0.358 69.120 68.868 -0.176 0.000 1.026 96 T HN -0.129 nan 8.240 nan 0.000 0.533 97 K N 0.755 120.985 120.400 -0.284 0.000 2.295 97 K HA 0.777 5.090 4.320 -0.012 0.000 0.239 97 K C -1.317 175.106 176.600 -0.295 0.000 0.991 97 K CA -1.184 54.948 56.287 -0.259 0.000 0.845 97 K CB 1.677 34.028 32.500 -0.249 0.000 1.197 97 K HN 0.185 nan 8.250 nan 0.000 0.441 98 I N 1.534 121.925 120.570 -0.299 0.000 2.710 98 I HA 0.275 4.438 4.170 -0.012 0.000 0.290 98 I C -1.581 174.252 176.117 -0.472 0.000 1.318 98 I CA -0.733 60.321 61.300 -0.410 0.000 1.045 98 I CB 1.851 39.550 38.000 -0.503 0.000 1.307 98 I HN 0.283 nan 8.210 nan 0.000 0.424 99 V N 8.487 128.181 119.914 -0.366 0.000 2.465 99 V HA 0.400 4.513 4.120 -0.012 0.000 0.279 99 V C -0.642 175.287 176.094 -0.276 0.000 1.045 99 V CA -0.132 62.011 62.300 -0.263 0.000 0.938 99 V CB 1.170 32.892 31.823 -0.168 0.000 0.986 99 V HN 0.565 nan 8.190 nan 0.000 0.467 100 Y N 2.690 122.976 120.300 -0.023 0.000 2.446 100 Y HA 0.493 5.037 4.550 -0.011 0.000 0.345 100 Y C -0.042 175.884 175.900 0.044 0.000 0.984 100 Y CA -0.971 57.137 58.100 0.013 0.000 1.058 100 Y CB 2.051 40.542 38.460 0.052 0.000 1.220 100 Y HN 0.485 nan 8.280 nan 0.000 0.455 101 F N 3.410 123.496 119.950 0.227 0.000 2.506 101 F HA 0.066 4.585 4.527 -0.013 0.000 0.371 101 F C 1.048 176.910 175.800 0.103 0.000 1.078 101 F CA 0.302 58.380 58.000 0.130 0.000 1.195 101 F CB 0.699 39.754 39.000 0.091 0.000 1.099 101 F HN 0.609 nan 8.300 nan 0.000 0.548 102 M N 1.386 121.181 119.600 0.325 0.000 2.556 102 M HA 0.074 4.547 4.480 -0.012 0.000 0.259 102 M C 0.405 176.796 176.300 0.152 0.000 1.175 102 M CA 0.684 56.101 55.300 0.195 0.000 1.202 102 M CB 0.424 33.120 32.600 0.160 0.000 1.298 102 M HN 0.621 nan 8.290 nan 0.000 0.492 103 T N -1.268 113.391 114.554 0.177 0.000 2.864 103 T HA 0.730 5.073 4.350 -0.012 0.000 0.299 103 T C -0.797 173.970 174.700 0.111 0.000 1.166 103 T CA -0.835 61.326 62.100 0.101 0.000 1.007 103 T CB 2.311 71.225 68.868 0.077 0.000 1.219 103 T HN 0.092 nan 8.240 nan 0.000 0.506 104 I N 1.096 121.679 120.570 0.022 0.000 2.571 104 I HA 0.480 4.643 4.170 -0.012 0.000 0.289 104 I C -1.234 174.879 176.117 -0.007 0.000 1.115 104 I CA -0.711 60.591 61.300 0.003 0.000 1.045 104 I CB 2.151 40.078 38.000 -0.122 0.000 1.238 104 I HN 0.710 nan 8.210 nan 0.000 0.424 105 D N 5.165 125.570 120.400 0.008 0.000 2.559 105 D HA 0.307 4.940 4.640 -0.012 0.000 0.250 105 D C -0.621 175.669 176.300 -0.018 0.000 1.135 105 D CA -0.638 53.359 54.000 -0.005 0.000 0.955 105 D CB 2.432 43.238 40.800 0.010 0.000 1.442 105 D HN 0.413 nan 8.370 nan 0.000 0.471 106 K N -0.174 120.209 120.400 -0.028 0.000 3.071 106 K HA -0.150 4.163 4.320 -0.012 0.000 0.262 106 K C -0.452 176.101 176.600 -0.078 0.000 0.977 106 K CA 0.087 56.350 56.287 -0.040 0.000 0.721 106 K CB -1.384 31.106 32.500 -0.017 0.000 1.293 106 K HN 0.152 nan 8.250 nan 0.000 0.475 107 V N 1.258 121.097 119.914 -0.126 0.000 2.461 107 V HA 0.203 4.316 4.120 -0.012 0.000 0.275 107 V C 0.533 176.414 176.094 -0.355 0.000 1.047 107 V CA -0.059 62.092 62.300 -0.248 0.000 0.955 107 V CB 1.371 33.019 31.823 -0.292 0.000 0.988 107 V HN 0.178 nan 8.190 nan 0.000 0.471 108 K N 4.426 124.590 120.400 -0.394 0.000 2.443 108 K HA 0.540 4.853 4.320 -0.012 0.000 0.252 108 K C -1.666 174.714 176.600 -0.366 0.000 0.933 108 K CA -0.569 55.525 56.287 -0.322 0.000 0.792 108 K CB 1.865 34.296 32.500 -0.115 0.000 1.185 108 K HN 0.504 nan 8.250 nan 0.000 0.425 109 F N 3.535 123.522 119.950 0.061 0.000 2.388 109 F HA 0.415 4.934 4.527 -0.012 0.000 0.358 109 F C 1.464 177.305 175.800 0.068 0.000 1.122 109 F CA -0.597 57.447 58.000 0.074 0.000 1.056 109 F CB 1.444 40.493 39.000 0.082 0.000 1.155 109 F HN 0.435 nan 8.300 nan 0.000 0.461 110 R N 2.482 123.120 120.500 0.230 0.000 2.142 110 R HA 0.390 4.723 4.340 -0.012 0.000 0.204 110 R C -0.129 176.256 176.300 0.142 0.000 1.059 110 R CA 0.552 56.741 56.100 0.149 0.000 1.055 110 R CB 0.619 30.979 30.300 0.100 0.000 0.976 110 R HN 0.467 nan 8.270 nan 0.000 0.483 111 I N 2.605 123.270 120.570 0.158 0.000 2.569 111 I HA 0.298 4.461 4.170 -0.012 0.000 0.290 111 I C -2.423 173.781 176.117 0.146 0.000 1.088 111 I CA -2.652 58.725 61.300 0.129 0.000 1.047 111 I CB 2.577 40.636 38.000 0.100 0.000 1.237 111 I HN -0.124 nan 8.210 nan 0.000 0.421 112 P HA 0.133 nan 4.420 nan 0.000 0.271 112 P C -0.705 176.685 177.300 0.151 0.000 1.216 112 P CA -0.130 63.055 63.100 0.142 0.000 0.776 112 P CB 1.375 33.156 31.700 0.135 0.000 0.881 113 V N 3.455 123.485 119.914 0.194 0.000 2.427 113 V HA 0.448 4.561 4.120 -0.012 0.000 0.286 113 V C 0.913 177.146 176.094 0.231 0.000 1.034 113 V CA 0.020 62.438 62.300 0.196 0.000 0.893 113 V CB 1.229 33.199 31.823 0.245 0.000 0.982 113 V HN 0.879 nan 8.190 nan 0.000 0.452 114 T N 3.367 118.003 114.554 0.136 0.000 2.887 114 T HA 0.641 4.984 4.350 -0.012 0.000 0.292 114 T C -3.099 171.592 174.700 -0.014 0.000 1.087 114 T CA -2.613 59.539 62.100 0.086 0.000 1.009 114 T CB 2.165 71.065 68.868 0.053 0.000 1.203 114 T HN 0.322 nan 8.240 nan 0.000 0.518 115 P HA 0.292 nan 4.420 nan 0.000 0.264 115 P C 1.125 178.392 177.300 -0.055 0.000 1.183 115 P CA 1.691 64.706 63.100 -0.142 0.000 0.763 115 P CB 0.137 31.730 31.700 -0.178 0.000 0.807 116 G N 1.623 110.403 108.800 -0.033 0.000 2.234 116 G HA2 -0.181 3.772 3.960 -0.012 0.000 0.235 116 G HA3 -0.181 3.772 3.960 -0.012 0.000 0.235 116 G C 0.037 174.920 174.900 -0.029 0.000 0.997 116 G CA -0.287 44.798 45.100 -0.024 0.000 0.623 116 G HN 0.501 nan 8.290 nan 0.000 0.514 117 D N 0.194 120.575 120.400 -0.033 0.000 2.339 117 D HA 0.493 5.126 4.640 -0.012 0.000 0.245 117 D C 0.698 176.960 176.300 -0.062 0.000 1.115 117 D CA -0.115 53.861 54.000 -0.040 0.000 0.917 117 D CB 0.837 41.622 40.800 -0.026 0.000 1.192 117 D HN 0.380 nan 8.370 nan 0.000 0.428 118 R N 2.317 122.770 120.500 -0.079 0.000 2.287 118 R HA 0.253 4.586 4.340 -0.012 0.000 0.316 118 R C -0.949 175.280 176.300 -0.118 0.000 1.050 118 R CA -0.798 55.238 56.100 -0.106 0.000 0.983 118 R CB 0.091 30.276 30.300 -0.191 0.000 1.140 118 R HN 0.182 nan 8.270 nan 0.000 0.528 119 L N 4.251 125.387 121.223 -0.144 0.000 2.454 119 L HA 0.183 4.516 4.340 -0.012 0.000 0.284 119 L C -0.245 176.397 176.870 -0.380 0.000 1.139 119 L CA 0.531 55.232 54.840 -0.231 0.000 0.911 119 L CB 0.582 42.464 42.059 -0.295 0.000 1.262 119 L HN 0.590 nan 8.230 nan 0.000 0.453 120 E N 4.423 124.493 120.200 -0.216 0.000 2.167 120 E HA 0.174 4.517 4.350 -0.012 0.000 0.284 120 E C -1.324 175.231 176.600 -0.076 0.000 1.016 120 E CA -0.495 55.813 56.400 -0.154 0.000 0.817 120 E CB 0.477 30.178 29.700 0.002 0.000 1.080 120 E HN 0.580 nan 8.360 nan 0.000 0.397 121 Y N 3.186 123.524 120.300 0.064 0.000 2.313 121 Y HA 0.237 4.780 4.550 -0.012 0.000 0.332 121 Y C 0.238 176.109 175.900 -0.049 0.000 1.071 121 Y CA -0.784 57.353 58.100 0.062 0.000 1.169 121 Y CB 1.073 39.547 38.460 0.024 0.000 1.192 121 Y HN 0.450 nan 8.280 nan 0.000 0.487 122 H N 5.019 124.215 119.070 0.210 0.000 2.887 122 H HA 0.291 4.840 4.556 -0.012 0.000 0.300 122 H C -1.090 174.309 175.328 0.119 0.000 1.038 122 H CA -0.497 55.630 56.048 0.132 0.000 1.352 122 H CB 1.093 30.913 29.762 0.097 0.000 1.473 122 H HN 0.394 nan 8.280 nan 0.000 0.503 123 L N 2.606 123.932 121.223 0.172 0.000 2.334 123 L HA 0.440 4.773 4.340 -0.012 0.000 0.276 123 L C 0.361 177.309 176.870 0.130 0.000 1.014 123 L CA -0.426 54.496 54.840 0.137 0.000 0.815 123 L CB 2.075 44.190 42.059 0.093 0.000 1.268 123 L HN 0.584 nan 8.230 nan 0.000 0.428 124 E N 1.287 121.565 120.200 0.130 0.000 2.314 124 E HA 0.386 4.729 4.350 -0.012 0.000 0.272 124 E C -1.202 175.485 176.600 0.144 0.000 0.884 124 E CA -0.842 55.636 56.400 0.129 0.000 0.753 124 E CB 3.170 32.938 29.700 0.113 0.000 1.213 124 E HN 0.175 nan 8.360 nan 0.000 0.432 125 V N 4.140 124.155 119.914 0.167 0.000 2.439 125 V HA 0.021 4.134 4.120 -0.012 0.000 0.271 125 V C 1.145 177.322 176.094 0.139 0.000 1.040 125 V CA 0.393 62.815 62.300 0.204 0.000 1.002 125 V CB 0.135 32.116 31.823 0.264 0.000 1.000 125 V HN 0.687 nan 8.190 nan 0.000 0.477 126 L N 3.494 124.789 121.223 0.120 0.000 2.249 126 L HA 0.289 4.622 4.340 -0.012 0.000 0.207 126 L C 0.956 177.845 176.870 0.032 0.000 1.090 126 L CA 0.743 55.626 54.840 0.071 0.000 0.802 126 L CB 0.073 42.172 42.059 0.067 0.000 0.947 126 L HN 0.610 nan 8.230 nan 0.000 0.453 127 K N -0.277 120.137 120.400 0.025 0.000 2.583 127 K HA 0.317 4.630 4.320 -0.012 0.000 0.260 127 K C -1.668 174.842 176.600 -0.150 0.000 0.931 127 K CA -0.613 55.629 56.287 -0.075 0.000 0.849 127 K CB 1.324 33.783 32.500 -0.069 0.000 1.347 127 K HN 0.149 nan 8.250 nan 0.000 0.425 128 H N 1.138 119.960 119.070 -0.414 0.000 3.026 128 H HA 0.554 5.103 4.556 -0.012 0.000 0.352 128 H C -1.740 173.235 175.328 -0.589 0.000 1.090 128 H CA -0.910 54.658 56.048 -0.800 0.000 1.268 128 H CB 1.816 30.569 29.762 -1.683 0.000 1.816 128 H HN 0.292 nan 8.280 nan 0.000 0.518 129 K N 3.758 123.884 120.400 -0.456 0.000 2.716 129 K HA 0.433 4.746 4.320 -0.012 0.000 0.249 129 K C 0.624 177.137 176.600 -0.145 0.000 1.004 129 K CA 0.425 56.539 56.287 -0.288 0.000 0.968 129 K CB 0.976 33.348 32.500 -0.215 0.000 1.214 129 K HN 1.212 nan 8.250 nan 0.000 0.476 130 G N 4.425 113.179 108.800 -0.077 0.000 2.565 130 G HA2 -0.336 3.617 3.960 -0.012 0.000 0.295 130 G HA3 -0.336 3.617 3.960 -0.012 0.000 0.295 130 G C 0.660 175.655 174.900 0.158 0.000 1.165 130 G CA 0.441 45.553 45.100 0.021 0.000 0.977 130 G HN 0.497 nan 8.290 nan 0.000 0.546 131 M N 0.668 120.382 119.600 0.190 0.000 2.495 131 M HA 0.344 4.817 4.480 -0.012 0.000 0.237 131 M C 0.786 177.317 176.300 0.386 0.000 1.131 131 M CA 0.567 56.059 55.300 0.320 0.000 1.032 131 M CB -0.206 32.538 32.600 0.241 0.000 1.513 131 M HN 0.300 nan 8.290 nan 0.000 0.488 132 I N 0.027 120.738 120.570 0.235 0.000 2.315 132 I HA 0.209 4.372 4.170 -0.012 0.000 0.291 132 I C -1.180 175.016 176.117 0.130 0.000 1.006 132 I CA -0.357 61.066 61.300 0.205 0.000 1.265 132 I CB 0.347 38.395 38.000 0.080 0.000 1.387 132 I HN 0.178 nan 8.210 nan 0.000 0.475 133 W N 4.925 126.272 121.300 0.079 0.000 2.839 133 W HA 0.512 5.165 4.660 -0.012 0.000 0.334 133 W C -0.335 176.229 176.519 0.075 0.000 1.064 133 W CA -0.483 56.913 57.345 0.085 0.000 1.236 133 W CB 1.254 30.752 29.460 0.063 0.000 1.405 133 W HN 0.358 nan 8.180 nan 0.000 0.478 134 Q N 2.689 122.631 119.800 0.236 0.000 2.348 134 Q HA 0.570 4.903 4.340 -0.012 0.000 0.265 134 Q C -0.387 175.726 176.000 0.188 0.000 0.998 134 Q CA -0.815 55.092 55.803 0.173 0.000 0.831 134 Q CB 2.135 30.931 28.738 0.097 0.000 1.251 134 Q HN 0.423 nan 8.270 nan 0.000 0.456 135 V N -0.871 119.151 119.914 0.179 0.000 2.960 135 V HA 1.053 5.166 4.120 -0.012 0.000 0.315 135 V C -0.195 175.973 176.094 0.124 0.000 1.087 135 V CA -0.667 61.729 62.300 0.161 0.000 0.982 135 V CB 1.913 33.831 31.823 0.158 0.000 1.039 135 V HN 0.698 nan 8.190 nan 0.000 0.437 136 G N -0.193 108.675 108.800 0.112 0.000 2.690 136 G HA2 0.931 4.884 3.960 -0.012 0.000 0.293 136 G HA3 0.931 4.884 3.960 -0.012 0.000 0.293 136 G C -0.421 174.539 174.900 0.101 0.000 1.399 136 G CA -0.074 45.083 45.100 0.095 0.000 0.890 136 G HN 1.768 nan 8.290 nan 0.000 0.485 137 G N -1.016 107.842 108.800 0.097 0.000 2.392 137 G HA2 0.781 4.734 3.960 -0.012 0.000 0.260 137 G HA3 0.781 4.734 3.960 -0.012 0.000 0.260 137 G C -0.482 174.486 174.900 0.114 0.000 1.226 137 G CA 0.985 46.155 45.100 0.116 0.000 0.913 137 G HN 1.805 nan 8.290 nan 0.000 0.483 138 T N -2.601 112.048 114.554 0.158 0.000 2.841 138 T HA 0.868 5.211 4.350 -0.012 0.000 0.296 138 T C -0.580 174.267 174.700 0.245 0.000 1.166 138 T CA 0.186 62.376 62.100 0.150 0.000 1.007 138 T CB 1.663 70.574 68.868 0.070 0.000 1.253 138 T HN 2.163 nan 8.240 nan 0.000 0.511 139 A N 0.946 123.903 122.820 0.229 0.000 2.331 139 A HA 0.773 5.086 4.320 -0.012 0.000 0.320 139 A C -0.554 177.133 177.584 0.173 0.000 1.138 139 A CA -0.758 51.442 52.037 0.272 0.000 0.790 139 A CB 1.150 20.339 19.000 0.316 0.000 1.206 139 A HN 0.804 nan 8.150 nan 0.000 0.470 140 Q N 0.527 120.417 119.800 0.150 0.000 2.397 140 Q HA 0.647 4.980 4.340 -0.012 0.000 0.275 140 Q C -1.505 174.521 176.000 0.042 0.000 1.090 140 Q CA -0.868 54.985 55.803 0.084 0.000 0.809 140 Q CB 3.000 31.771 28.738 0.055 0.000 1.362 140 Q HN 0.477 nan 8.270 nan 0.000 0.431 141 V N 2.184 122.113 119.914 0.025 0.000 2.443 141 V HA 0.142 4.255 4.120 -0.012 0.000 0.293 141 V C -0.226 175.864 176.094 -0.006 0.000 1.021 141 V CA -0.507 61.793 62.300 -0.000 0.000 0.848 141 V CB 1.608 33.439 31.823 0.012 0.000 0.998 141 V HN 0.921 nan 8.190 nan 0.000 0.424 142 D N 4.255 124.640 120.400 -0.024 0.000 2.740 142 D HA -0.213 4.420 4.640 -0.012 0.000 0.231 142 D C 1.328 177.620 176.300 -0.013 0.000 1.194 142 D CA 1.725 55.710 54.000 -0.025 0.000 0.673 142 D CB -0.724 40.062 40.800 -0.023 0.000 0.995 142 D HN 1.434 nan 8.370 nan 0.000 0.411 143 G N 0.280 109.074 108.800 -0.009 0.000 2.245 143 G HA2 -0.349 3.604 3.960 -0.012 0.000 0.264 143 G HA3 -0.349 3.604 3.960 -0.012 0.000 0.264 143 G C 0.395 175.283 174.900 -0.019 0.000 0.985 143 G CA 0.896 45.987 45.100 -0.015 0.000 0.625 143 G HN 0.548 nan 8.290 nan 0.000 0.536 144 K N 0.434 120.831 120.400 -0.005 0.000 2.130 144 K HA 0.562 4.875 4.320 -0.012 0.000 0.268 144 K C 0.186 176.795 176.600 0.015 0.000 0.983 144 K CA -0.776 55.514 56.287 0.004 0.000 0.893 144 K CB 2.564 35.074 32.500 0.016 0.000 1.066 144 K HN 0.014 nan 8.250 nan 0.000 0.450 145 V N 4.058 123.981 119.914 0.015 0.000 2.415 145 V HA -0.044 4.069 4.120 -0.012 0.000 0.267 145 V C 1.301 177.437 176.094 0.069 0.000 1.042 145 V CA 0.007 62.327 62.300 0.033 0.000 1.000 145 V CB 0.553 32.388 31.823 0.020 0.000 1.015 145 V HN 0.736 nan 8.190 nan 0.000 0.478 146 V N 2.164 122.139 119.914 0.101 0.000 3.471 146 V HA 0.696 4.809 4.120 -0.012 0.000 0.258 146 V C 0.703 176.917 176.094 0.199 0.000 1.192 146 V CA 0.861 63.247 62.300 0.143 0.000 1.116 146 V CB -0.097 31.817 31.823 0.151 0.000 0.792 146 V HN 0.922 nan 8.190 nan 0.000 0.459 147 A N -0.007 122.917 122.820 0.174 0.000 2.608 147 A HA 0.792 5.105 4.320 -0.012 0.000 0.292 147 A C -1.238 176.397 177.584 0.085 0.000 1.066 147 A CA -0.754 51.378 52.037 0.158 0.000 0.676 147 A CB 1.334 20.507 19.000 0.288 0.000 1.277 147 A HN 0.481 nan 8.150 nan 0.000 0.413 148 E N -0.262 119.940 120.200 0.002 0.000 2.367 148 E HA 0.770 5.113 4.350 -0.012 0.000 0.273 148 E C -0.636 175.942 176.600 -0.037 0.000 0.903 148 E CA -0.893 55.509 56.400 0.004 0.000 0.764 148 E CB 2.446 32.141 29.700 -0.009 0.000 1.252 148 E HN 1.586 nan 8.360 nan 0.000 0.446 149 A N 1.710 124.535 122.820 0.009 0.000 2.597 149 A HA 0.559 4.872 4.320 -0.012 0.000 0.292 149 A C -1.616 175.995 177.584 0.045 0.000 1.057 149 A CA -0.755 51.285 52.037 0.005 0.000 0.674 149 A CB 1.749 20.761 19.000 0.019 0.000 1.278 149 A HN 0.588 nan 8.150 nan 0.000 0.416 150 E N 0.457 120.685 120.200 0.047 0.000 2.293 150 E HA 0.665 5.008 4.350 -0.012 0.000 0.270 150 E C -1.436 175.225 176.600 0.102 0.000 0.879 150 E CA -0.824 55.619 56.400 0.073 0.000 0.756 150 E CB 2.540 32.272 29.700 0.053 0.000 1.208 150 E HN 0.736 nan 8.360 nan 0.000 0.428 151 L N -0.375 120.932 121.223 0.139 0.000 2.582 151 L HA 0.625 4.958 4.340 -0.012 0.000 0.257 151 L C -1.458 175.524 176.870 0.187 0.000 0.974 151 L CA -0.876 54.082 54.840 0.196 0.000 0.851 151 L CB 1.333 43.597 42.059 0.342 0.000 1.424 151 L HN 0.506 nan 8.230 nan 0.000 0.412 152 K N 1.388 121.908 120.400 0.199 0.000 2.292 152 K HA 0.891 5.204 4.320 -0.012 0.000 0.257 152 K C -0.956 175.769 176.600 0.207 0.000 0.940 152 K CA -0.209 56.188 56.287 0.183 0.000 0.811 152 K CB 2.084 34.670 32.500 0.143 0.000 1.120 152 K HN 1.043 nan 8.250 nan 0.000 0.428 153 A N 4.033 126.970 122.820 0.195 0.000 2.387 153 A HA 0.744 5.057 4.320 -0.012 0.000 0.303 153 A C -1.100 176.603 177.584 0.199 0.000 1.145 153 A CA -1.034 51.098 52.037 0.159 0.000 0.801 153 A CB 1.425 20.447 19.000 0.038 0.000 1.342 153 A HN 0.859 nan 8.150 nan 0.000 0.440 154 M N 1.061 120.769 119.600 0.180 0.000 2.395 154 M HA 0.597 5.070 4.480 -0.012 0.000 0.307 154 M C -1.894 174.491 176.300 0.141 0.000 1.091 154 M CA -0.617 54.802 55.300 0.197 0.000 0.919 154 M CB 1.399 34.122 32.600 0.206 0.000 1.662 154 M HN 0.404 nan 8.290 nan 0.000 0.440 155 I N 4.073 124.744 120.570 0.169 0.000 2.291 155 I HA 0.518 4.681 4.170 -0.012 0.000 0.290 155 I C 0.276 176.460 176.117 0.111 0.000 1.050 155 I CA -0.158 61.216 61.300 0.123 0.000 1.245 155 I CB -0.053 38.096 38.000 0.248 0.000 1.405 155 I HN 0.863 nan 8.210 nan 0.000 0.478 156 A N 6.706 129.531 122.820 0.009 0.000 2.313 156 A HA 0.658 4.971 4.320 -0.012 0.000 0.323 156 A C 0.135 177.699 177.584 -0.033 0.000 1.133 156 A CA -0.662 51.396 52.037 0.035 0.000 0.847 156 A CB 1.109 20.186 19.000 0.128 0.000 1.308 156 A HN 0.551 nan 8.150 nan 0.000 0.475 157 E N 0.197 120.403 120.200 0.009 0.000 2.373 157 E HA 0.098 4.441 4.350 -0.012 0.000 0.267 157 E C 0.731 177.305 176.600 -0.043 0.000 1.032 157 E CA -0.042 56.343 56.400 -0.024 0.000 0.889 157 E CB 1.364 31.068 29.700 0.007 0.000 0.984 157 E HN 0.683 nan 8.360 nan 0.000 0.425 158 R N 2.067 122.517 120.500 -0.084 0.000 2.048 158 R HA -0.048 4.285 4.340 -0.012 0.000 0.221 158 R C -0.130 176.146 176.300 -0.041 0.000 1.174 158 R CA 0.869 56.917 56.100 -0.086 0.000 0.971 158 R CB 0.292 30.513 30.300 -0.133 0.000 0.863 158 R HN 0.714 nan 8.270 nan 0.000 0.439 159 E N 0.000 120.171 120.200 -0.049 0.000 2.725 159 E HA 0.000 4.343 4.350 -0.012 0.000 0.291 159 E CA 0.000 56.380 56.400 -0.032 0.000 0.976 159 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440