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 1p0z_1_F DATA FIRST_RESID 5 DATA SEQUENCE EERLHYQVGQ RALIQAMQIS AMPELVEAVQ KRDLARIKAL IDPMRSFSDA DATA SEQUENCE TYITVGDASG QRLYHVNPDE IGKSMEGGDS DEALINAKSY VSVRKGSLGS DATA SEQUENCE SLRGKSPIQD ATGKVIGIVS VGYTIEQLEH H 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.559 176.600 -0.068 0.000 1.382 5 E CA 0.000 56.354 56.400 -0.076 0.000 0.976 5 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 6 E N 1.105 121.275 120.200 -0.049 0.000 2.366 6 E HA 0.402 4.752 4.350 0.000 0.000 0.266 6 E C -0.139 176.437 176.600 -0.040 0.000 1.015 6 E CA 0.189 56.565 56.400 -0.040 0.000 0.906 6 E CB 0.790 30.475 29.700 -0.025 0.000 0.979 6 E HN 0.423 nan 8.360 nan 0.000 0.443 7 R N 1.852 122.325 120.500 -0.045 0.000 2.854 7 R HA 0.551 4.891 4.340 0.000 0.000 0.271 7 R C -0.632 175.632 176.300 -0.061 0.000 0.996 7 R CA -1.116 54.968 56.100 -0.027 0.000 0.961 7 R CB 1.371 31.658 30.300 -0.022 0.000 1.182 7 R HN 0.188 nan 8.270 nan 0.000 0.479 8 L N 2.809 124.016 121.223 -0.027 0.000 2.462 8 L HA 0.310 4.650 4.340 0.000 0.000 0.255 8 L C -0.944 175.893 176.870 -0.054 0.000 1.076 8 L CA -0.142 54.635 54.840 -0.105 0.000 0.920 8 L CB 0.098 42.169 42.059 0.020 0.000 1.214 8 L HN 0.638 nan 8.230 nan 0.000 0.472 9 H N 2.916 122.035 119.070 0.082 0.000 2.496 9 H HA -0.290 4.266 4.556 0.000 0.000 0.323 9 H C 0.715 176.061 175.328 0.030 0.000 1.054 9 H CA 1.304 57.386 56.048 0.056 0.000 1.095 9 H CB -1.325 28.449 29.762 0.021 0.000 1.595 9 H HN 0.789 nan 8.280 nan 0.000 0.388 10 Y N 1.369 121.669 120.300 -0.000 0.000 2.097 10 Y HA -0.269 4.282 4.550 0.000 0.000 0.282 10 Y C 2.327 178.211 175.900 -0.026 0.000 1.152 10 Y CA 2.494 60.586 58.100 -0.014 0.000 1.136 10 Y CB 0.056 38.499 38.460 -0.027 0.000 0.975 10 Y HN 0.460 nan 8.280 nan 0.000 0.498 11 Q N -0.812 118.919 119.800 -0.116 0.000 2.124 11 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 11 Q C 2.349 178.183 176.000 -0.275 0.000 0.977 11 Q CA 1.946 57.619 55.803 -0.216 0.000 0.850 11 Q CB -0.328 28.369 28.738 -0.068 0.000 0.901 11 Q HN 0.429 nan 8.270 nan 0.000 0.429 12 V N 0.286 120.061 119.914 -0.231 0.000 2.295 12 V HA -0.201 3.920 4.120 0.000 0.000 0.246 12 V C 2.264 178.109 176.094 -0.415 0.000 1.049 12 V CA 2.004 64.054 62.300 -0.417 0.000 1.024 12 V CB -1.126 30.480 31.823 -0.363 0.000 0.648 12 V HN 0.514 nan 8.190 nan 0.000 0.447 13 G N -0.998 107.645 108.800 -0.263 0.000 2.418 13 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 13 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 13 G C 1.489 176.243 174.900 -0.244 0.000 1.158 13 G CA 0.567 45.545 45.100 -0.204 0.000 0.771 13 G HN 0.450 nan 8.290 nan 0.000 0.545 14 Q N 0.115 119.694 119.800 -0.369 0.000 2.124 14 Q HA 0.018 4.358 4.340 0.000 0.000 0.202 14 Q C 2.766 178.643 176.000 -0.204 0.000 0.977 14 Q CA 0.674 56.287 55.803 -0.316 0.000 0.850 14 Q CB -0.332 28.134 28.738 -0.452 0.000 0.901 14 Q HN 0.326 nan 8.270 nan 0.000 0.429 15 R N 0.233 120.597 120.500 -0.226 0.000 2.075 15 R HA -0.000 4.340 4.340 0.000 0.000 0.232 15 R C 2.096 178.354 176.300 -0.071 0.000 1.126 15 R CA 1.135 57.144 56.100 -0.151 0.000 0.963 15 R CB -0.549 29.631 30.300 -0.199 0.000 0.858 15 R HN 0.244 nan 8.270 nan 0.000 0.435 16 A N 1.186 123.953 122.820 -0.088 0.000 1.877 16 A HA -0.163 4.157 4.320 0.000 0.000 0.216 16 A C 2.166 179.736 177.584 -0.024 0.000 1.186 16 A CA 1.133 53.200 52.037 0.049 0.000 0.620 16 A CB -0.551 18.488 19.000 0.066 0.000 0.822 16 A HN 0.227 nan 8.150 nan 0.000 0.443 17 L N -0.611 120.571 121.223 -0.068 0.000 2.017 17 L HA -0.106 4.234 4.340 0.000 0.000 0.208 17 L C 2.191 179.028 176.870 -0.055 0.000 1.073 17 L CA 2.079 56.875 54.840 -0.072 0.000 0.745 17 L CB -0.552 41.462 42.059 -0.075 0.000 0.894 17 L HN 0.371 nan 8.230 nan 0.000 0.432 18 I N -0.434 120.105 120.570 -0.051 0.000 2.286 18 I HA -0.289 3.881 4.170 0.000 0.000 0.248 18 I C 2.417 178.520 176.117 -0.023 0.000 1.115 18 I CA 1.535 62.815 61.300 -0.034 0.000 1.392 18 I CB -0.465 37.516 38.000 -0.033 0.000 1.065 18 I HN 0.464 nan 8.210 nan 0.000 0.418 19 Q N 0.165 119.956 119.800 -0.016 0.000 2.084 19 Q HA -0.157 4.184 4.340 0.000 0.000 0.202 19 Q C 2.320 178.306 176.000 -0.023 0.000 0.978 19 Q CA 1.789 57.587 55.803 -0.007 0.000 0.844 19 Q CB -0.406 28.337 28.738 0.010 0.000 0.898 19 Q HN 0.659 nan 8.270 nan 0.000 0.426 20 A N 0.644 123.442 122.820 -0.036 0.000 1.930 20 A HA -0.151 4.169 4.320 0.000 0.000 0.217 20 A C 2.017 179.574 177.584 -0.044 0.000 1.175 20 A CA 1.224 53.231 52.037 -0.049 0.000 0.627 20 A CB -0.403 18.552 19.000 -0.074 0.000 0.815 20 A HN 0.286 nan 8.150 nan 0.000 0.443 21 M N -1.118 118.459 119.600 -0.039 0.000 2.254 21 M HA -0.160 4.320 4.480 0.000 0.000 0.265 21 M C 2.351 178.639 176.300 -0.020 0.000 1.066 21 M CA 1.250 56.532 55.300 -0.029 0.000 1.123 21 M CB -0.345 32.241 32.600 -0.024 0.000 1.388 21 M HN 0.510 nan 8.290 nan 0.000 0.425 22 Q N 0.441 120.230 119.800 -0.018 0.000 2.049 22 Q HA -0.060 4.280 4.340 0.000 0.000 0.198 22 Q C 2.023 178.012 176.000 -0.019 0.000 0.971 22 Q CA 1.207 57.002 55.803 -0.014 0.000 0.833 22 Q CB -0.014 28.720 28.738 -0.006 0.000 0.896 22 Q HN 0.515 nan 8.270 nan 0.000 0.434 23 I N 0.884 121.438 120.570 -0.026 0.000 2.226 23 I HA -0.258 3.912 4.170 0.000 0.000 0.245 23 I C 2.520 178.617 176.117 -0.034 0.000 1.100 23 I CA 1.314 62.593 61.300 -0.036 0.000 1.374 23 I CB -0.364 37.607 38.000 -0.048 0.000 1.057 23 I HN 0.216 nan 8.210 nan 0.000 0.413 24 S N 1.098 116.780 115.700 -0.030 0.000 2.474 24 S HA -0.042 4.428 4.470 0.000 0.000 0.235 24 S C 1.886 176.476 174.600 -0.017 0.000 0.997 24 S CA 0.790 58.977 58.200 -0.023 0.000 0.949 24 S CB -0.292 62.896 63.200 -0.021 0.000 0.766 24 S HN 0.397 nan 8.310 nan 0.000 0.517 25 A N 0.663 123.473 122.820 -0.016 0.000 2.275 25 A HA 0.508 4.828 4.320 0.000 0.000 0.212 25 A C 0.875 178.451 177.584 -0.014 0.000 1.201 25 A CA -0.387 51.643 52.037 -0.012 0.000 0.843 25 A CB -0.491 18.503 19.000 -0.009 0.000 0.873 25 A HN 0.574 nan 8.150 nan 0.000 0.492 26 M N 0.764 120.352 119.600 -0.020 0.000 2.268 26 M HA 0.101 4.581 4.480 0.000 0.000 0.349 26 M C -1.654 174.634 176.300 -0.019 0.000 1.485 26 M CA -1.241 54.046 55.300 -0.022 0.000 1.094 26 M CB 0.678 33.259 32.600 -0.031 0.000 1.843 26 M HN -0.037 nan 8.290 nan 0.000 0.460 27 P HA -0.193 nan 4.420 nan 0.000 0.216 27 P C 0.933 178.225 177.300 -0.015 0.000 1.150 27 P CA 1.167 64.259 63.100 -0.013 0.000 0.837 27 P CB 0.145 31.838 31.700 -0.012 0.000 0.786 28 E N -0.893 119.295 120.200 -0.019 0.000 2.153 28 E HA -0.145 4.205 4.350 0.000 0.000 0.194 28 E C 1.864 178.451 176.600 -0.022 0.000 0.988 28 E CA 0.829 57.216 56.400 -0.020 0.000 0.811 28 E CB -0.781 28.904 29.700 -0.026 0.000 0.746 28 E HN 0.208 nan 8.360 nan 0.000 0.466 29 L N 0.230 121.437 121.223 -0.026 0.000 2.131 29 L HA -0.080 4.260 4.340 0.000 0.000 0.206 29 L C 2.243 179.104 176.870 -0.015 0.000 1.087 29 L CA 0.975 55.798 54.840 -0.028 0.000 0.767 29 L CB -0.348 41.688 42.059 -0.039 0.000 0.917 29 L HN -0.136 nan 8.230 nan 0.000 0.441 30 V N 0.085 119.992 119.914 -0.012 0.000 2.287 30 V HA -0.346 3.774 4.120 0.000 0.000 0.248 30 V C 2.602 178.694 176.094 -0.003 0.000 1.053 30 V CA 2.226 64.523 62.300 -0.005 0.000 1.027 30 V CB -0.668 31.152 31.823 -0.004 0.000 0.646 30 V HN 0.624 nan 8.190 nan 0.000 0.447 31 E N 0.053 120.250 120.200 -0.005 0.000 2.072 31 E HA -0.203 4.147 4.350 0.000 0.000 0.191 31 E C 2.231 178.831 176.600 -0.000 0.000 0.985 31 E CA 1.275 57.673 56.400 -0.002 0.000 0.801 31 E CB -0.251 29.446 29.700 -0.004 0.000 0.750 31 E HN 0.556 nan 8.360 nan 0.000 0.452 32 A N 0.473 123.291 122.820 -0.003 0.000 1.972 32 A HA -0.126 4.194 4.320 0.000 0.000 0.219 32 A C 2.348 179.937 177.584 0.008 0.000 1.169 32 A CA 1.355 53.393 52.037 0.002 0.000 0.635 32 A CB -0.482 18.516 19.000 -0.003 0.000 0.810 32 A HN 0.241 nan 8.150 nan 0.000 0.446 33 V N -0.330 119.588 119.914 0.007 0.000 2.379 33 V HA -0.261 3.859 4.120 0.000 0.000 0.245 33 V C 2.555 178.657 176.094 0.013 0.000 1.044 33 V CA 2.043 64.352 62.300 0.014 0.000 1.036 33 V CB -0.788 31.043 31.823 0.013 0.000 0.664 33 V HN 0.632 nan 8.190 nan 0.000 0.453 34 Q N -0.323 119.483 119.800 0.009 0.000 2.170 34 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 34 Q C 2.002 178.008 176.000 0.009 0.000 0.976 34 Q CA 1.060 56.868 55.803 0.009 0.000 0.858 34 Q CB -0.071 28.671 28.738 0.006 0.000 0.907 34 Q HN 0.462 nan 8.270 nan 0.000 0.433 35 K N 0.142 120.547 120.400 0.009 0.000 2.393 35 K HA 0.091 4.411 4.320 0.000 0.000 0.193 35 K C 0.028 176.635 176.600 0.013 0.000 1.026 35 K CA 0.129 56.421 56.287 0.009 0.000 1.064 35 K CB 0.455 32.960 32.500 0.008 0.000 0.833 35 K HN 0.180 nan 8.250 nan 0.000 0.521 36 R N 1.541 122.051 120.500 0.016 0.000 3.525 36 R HA -0.146 4.194 4.340 0.000 0.000 0.276 36 R C -0.424 175.889 176.300 0.022 0.000 1.116 36 R CA 0.594 56.706 56.100 0.020 0.000 0.745 36 R CB -2.005 28.306 30.300 0.018 0.000 1.185 36 R HN 0.145 nan 8.270 nan 0.000 0.454 37 D N 1.193 121.606 120.400 0.021 0.000 2.517 37 D HA 0.145 4.785 4.640 0.000 0.000 0.220 37 D C 1.412 177.732 176.300 0.033 0.000 1.158 37 D CA -0.163 53.850 54.000 0.022 0.000 0.992 37 D CB 0.314 41.123 40.800 0.015 0.000 1.058 37 D HN 0.253 nan 8.370 nan 0.000 0.516 38 L N 2.089 123.336 121.223 0.040 0.000 2.043 38 L HA -0.230 4.110 4.340 0.000 0.000 0.212 38 L C 2.426 179.338 176.870 0.070 0.000 1.075 38 L CA 1.476 56.352 54.840 0.060 0.000 0.752 38 L CB -0.485 41.605 42.059 0.052 0.000 0.891 38 L HN 0.340 nan 8.230 nan 0.000 0.432 39 A N -0.111 122.738 122.820 0.048 0.000 1.930 39 A HA -0.221 4.099 4.320 0.000 0.000 0.217 39 A C 2.464 180.073 177.584 0.042 0.000 1.175 39 A CA 1.622 53.687 52.037 0.047 0.000 0.627 39 A CB -0.538 18.480 19.000 0.030 0.000 0.815 39 A HN 0.341 nan 8.150 nan 0.000 0.443 40 R N -0.266 120.251 120.500 0.029 0.000 2.073 40 R HA -0.067 4.273 4.340 0.000 0.000 0.234 40 R C 1.961 178.267 176.300 0.010 0.000 1.134 40 R CA 1.702 57.811 56.100 0.015 0.000 0.952 40 R CB -0.399 29.906 30.300 0.008 0.000 0.850 40 R HN 0.541 nan 8.270 nan 0.000 0.433 41 I N 1.068 121.651 120.570 0.023 0.000 2.163 41 I HA -0.329 3.842 4.170 0.000 0.000 0.243 41 I C 2.638 178.747 176.117 -0.014 0.000 1.085 41 I CA 1.520 62.821 61.300 0.001 0.000 1.347 41 I CB -0.342 37.684 38.000 0.044 0.000 1.044 41 I HN 0.263 nan 8.210 nan 0.000 0.408 42 K N 1.331 121.797 120.400 0.109 0.000 2.063 42 K HA -0.210 4.110 4.320 0.000 0.000 0.208 42 K C 2.160 178.801 176.600 0.070 0.000 1.048 42 K CA 1.592 57.999 56.287 0.200 0.000 0.928 42 K CB -0.112 32.525 32.500 0.228 0.000 0.713 42 K HN 0.318 nan 8.250 nan 0.000 0.442 43 A N 0.954 123.794 122.820 0.032 0.000 1.969 43 A HA -0.071 4.249 4.320 0.000 0.000 0.218 43 A C 2.035 179.602 177.584 -0.029 0.000 1.169 43 A CA 1.069 53.110 52.037 0.008 0.000 0.635 43 A CB -0.337 18.666 19.000 0.005 0.000 0.810 43 A HN 0.308 nan 8.150 nan 0.000 0.445 44 L N -0.605 120.583 121.223 -0.058 0.000 2.127 44 L HA -0.043 4.297 4.340 0.000 0.000 0.203 44 L C 2.210 178.999 176.870 -0.135 0.000 1.080 44 L CA 0.484 55.273 54.840 -0.085 0.000 0.768 44 L CB -0.267 41.741 42.059 -0.084 0.000 0.924 44 L HN 0.267 nan 8.230 nan 0.000 0.444 45 I N -0.477 119.948 120.570 -0.242 0.000 2.406 45 I HA -0.170 4.001 4.170 0.000 0.000 0.249 45 I C 2.035 178.010 176.117 -0.236 0.000 1.122 45 I CA 1.023 62.095 61.300 -0.381 0.000 1.431 45 I CB -1.086 36.340 38.000 -0.956 0.000 1.087 45 I HN 0.212 nan 8.210 nan 0.000 0.424 46 D N 1.483 121.823 120.400 -0.099 0.000 2.133 46 D HA -0.167 4.473 4.640 0.000 0.000 0.192 46 D C -0.431 175.884 176.300 0.025 0.000 1.001 46 D CA 1.699 55.732 54.000 0.054 0.000 0.844 46 D CB -1.542 39.318 40.800 0.100 0.000 0.944 46 D HN 0.248 nan 8.370 nan 0.000 0.447 47 P HA -0.054 nan 4.420 nan 0.000 0.218 47 P C 1.629 178.947 177.300 0.030 0.000 1.149 47 P CA 1.072 64.174 63.100 0.003 0.000 0.817 47 P CB -0.042 31.637 31.700 -0.035 0.000 0.785 48 M N -1.604 117.997 119.600 0.001 0.000 2.236 48 M HA -0.054 4.426 4.480 0.000 0.000 0.266 48 M C 2.377 178.706 176.300 0.048 0.000 1.070 48 M CA 1.188 56.512 55.300 0.039 0.000 1.137 48 M CB -0.442 32.146 32.600 -0.020 0.000 1.378 48 M HN -0.174 nan 8.290 nan 0.000 0.426 49 R N 0.358 120.864 120.500 0.010 0.000 2.092 49 R HA -0.110 4.230 4.340 0.000 0.000 0.231 49 R C 2.188 178.504 176.300 0.026 0.000 1.119 49 R CA 2.018 58.125 56.100 0.011 0.000 0.970 49 R CB -0.595 29.742 30.300 0.061 0.000 0.864 49 R HN 0.328 nan 8.270 nan 0.000 0.440 50 S N -0.225 115.511 115.700 0.061 0.000 2.355 50 S HA -0.136 4.334 4.470 0.000 0.000 0.222 50 S C 1.857 176.525 174.600 0.113 0.000 1.031 50 S CA 0.979 59.222 58.200 0.071 0.000 0.993 50 S CB -0.475 62.771 63.200 0.078 0.000 0.859 50 S HN 0.420 nan 8.310 nan 0.000 0.453 51 F N 2.396 122.328 119.950 -0.030 0.000 2.186 51 F HA 0.285 4.812 4.527 0.000 0.000 0.299 51 F C 1.500 177.282 175.800 -0.030 0.000 1.090 51 F CA 0.889 58.873 58.000 -0.026 0.000 1.307 51 F CB -0.689 38.295 39.000 -0.025 0.000 1.019 51 F HN 0.219 nan 8.300 nan 0.000 0.489 52 S N 0.406 116.094 115.700 -0.021 0.000 2.593 52 S HA 0.025 4.495 4.470 0.000 0.000 0.269 52 S C 0.841 175.345 174.600 -0.160 0.000 1.334 52 S CA -0.098 58.024 58.200 -0.129 0.000 1.015 52 S CB 0.481 63.634 63.200 -0.079 0.000 0.912 52 S HN 0.463 nan 8.310 nan 0.000 0.541 53 D N 1.632 121.946 120.400 -0.143 0.000 2.339 53 D HA 0.196 4.837 4.640 0.000 0.000 0.217 53 D C 0.683 176.814 176.300 -0.281 0.000 1.050 53 D CA -0.041 53.888 54.000 -0.118 0.000 0.856 53 D CB -0.650 40.142 40.800 -0.013 0.000 0.922 53 D HN 0.510 nan 8.370 nan 0.000 0.518 54 A N 0.444 122.947 122.820 -0.529 0.000 2.466 54 A HA 0.251 4.571 4.320 0.000 0.000 0.238 54 A C 1.479 178.670 177.584 -0.656 0.000 1.074 54 A CA 0.120 51.447 52.037 -1.184 0.000 0.774 54 A CB 0.264 18.732 19.000 -0.888 0.000 1.015 54 A HN 0.135 nan 8.150 nan 0.000 0.498 55 T N 0.379 114.531 114.554 -0.670 0.000 2.821 55 T HA 0.116 4.466 4.350 0.000 0.000 0.267 55 T C 0.177 174.815 174.700 -0.105 0.000 1.046 55 T CA 2.267 64.205 62.100 -0.271 0.000 1.139 55 T CB -0.488 68.310 68.868 -0.116 0.000 0.871 55 T HN 0.840 nan 8.240 nan 0.000 0.454 56 Y N -1.484 118.682 120.300 -0.224 0.000 2.656 56 Y HA 0.697 5.248 4.550 0.000 0.000 0.334 56 Y C -1.941 173.879 175.900 -0.133 0.000 1.179 56 Y CA -2.295 55.708 58.100 -0.162 0.000 1.050 56 Y CB 0.915 39.259 38.460 -0.193 0.000 1.308 56 Y HN -0.124 nan 8.280 nan 0.000 0.456 57 I N 1.858 122.550 120.570 0.204 0.000 2.534 57 I HA 0.483 4.653 4.170 0.000 0.000 0.288 57 I C -1.065 175.222 176.117 0.283 0.000 1.077 57 I CA -0.707 60.683 61.300 0.151 0.000 1.051 57 I CB 2.619 40.633 38.000 0.023 0.000 1.234 57 I HN 0.758 nan 8.210 nan 0.000 0.425 58 T N 5.181 119.883 114.554 0.246 0.000 2.829 58 T HA 0.595 4.946 4.350 0.000 0.000 0.280 58 T C -0.530 174.283 174.700 0.188 0.000 0.999 58 T CA -0.496 61.744 62.100 0.232 0.000 0.983 58 T CB 2.238 71.219 68.868 0.188 0.000 0.968 58 T HN 0.179 nan 8.240 nan 0.000 0.446 59 V N 2.302 122.345 119.914 0.216 0.000 2.487 59 V HA 0.820 4.940 4.120 0.000 0.000 0.298 59 V C 0.480 176.649 176.094 0.125 0.000 1.028 59 V CA -0.631 61.747 62.300 0.130 0.000 0.860 59 V CB 1.808 33.689 31.823 0.097 0.000 0.991 59 V HN 1.039 nan 8.190 nan 0.000 0.427 60 G N 2.482 111.334 108.800 0.087 0.000 2.498 60 G HA2 0.652 4.613 3.960 0.000 0.000 0.312 60 G HA3 0.652 4.613 3.960 0.000 0.000 0.312 60 G C -0.989 173.944 174.900 0.055 0.000 1.230 60 G CA -0.545 44.600 45.100 0.074 0.000 0.968 60 G HN 0.723 nan 8.290 nan 0.000 0.481 61 D N -0.333 120.095 120.400 0.047 0.000 2.440 61 D HA 0.404 5.044 4.640 0.000 0.000 0.269 61 D C 1.640 177.961 176.300 0.035 0.000 1.249 61 D CA 0.120 54.143 54.000 0.037 0.000 1.055 61 D CB 0.597 41.417 40.800 0.032 0.000 1.104 61 D HN 0.440 nan 8.370 nan 0.000 0.561 62 A N -0.598 122.240 122.820 0.030 0.000 2.070 62 A HA -0.090 4.230 4.320 0.000 0.000 0.220 62 A C 1.939 179.541 177.584 0.031 0.000 1.159 62 A CA 1.532 53.587 52.037 0.029 0.000 0.656 62 A CB -0.651 18.364 19.000 0.024 0.000 0.800 62 A HN 0.438 nan 8.150 nan 0.000 0.453 63 S N -2.047 113.670 115.700 0.029 0.000 2.540 63 S HA 0.401 4.871 4.470 0.000 0.000 0.218 63 S C 1.269 175.887 174.600 0.031 0.000 0.977 63 S CA 0.625 58.842 58.200 0.027 0.000 0.918 63 S CB 0.411 63.623 63.200 0.021 0.000 0.806 63 S HN 1.582 nan 8.310 nan 0.000 0.496 64 G N 1.884 110.706 108.800 0.037 0.000 2.157 64 G HA2 -0.263 3.698 3.960 0.000 0.000 0.239 64 G HA3 -0.263 3.698 3.960 0.000 0.000 0.239 64 G C -0.088 174.834 174.900 0.037 0.000 0.982 64 G CA -0.064 45.061 45.100 0.042 0.000 0.650 64 G HN 0.532 nan 8.290 nan 0.000 0.527 65 Q N 0.736 120.555 119.800 0.032 0.000 2.296 65 Q HA 0.449 4.789 4.340 0.000 0.000 0.262 65 Q C 0.671 176.694 176.000 0.038 0.000 0.981 65 Q CA -0.569 55.249 55.803 0.026 0.000 0.905 65 Q CB 0.377 29.127 28.738 0.020 0.000 1.186 65 Q HN 0.472 nan 8.270 nan 0.000 0.399 66 R N 4.122 124.644 120.500 0.036 0.000 2.449 66 R HA 0.056 4.396 4.340 0.000 0.000 0.296 66 R C 0.545 176.884 176.300 0.066 0.000 1.047 66 R CA 0.113 56.250 56.100 0.062 0.000 1.018 66 R CB 0.499 30.833 30.300 0.057 0.000 0.962 66 R HN 0.737 nan 8.270 nan 0.000 0.428 67 L N 2.588 123.871 121.223 0.100 0.000 2.513 67 L HA 0.195 4.535 4.340 0.000 0.000 0.222 67 L C -0.076 176.906 176.870 0.186 0.000 1.096 67 L CA 0.172 55.078 54.840 0.110 0.000 0.857 67 L CB 0.219 42.337 42.059 0.097 0.000 1.026 67 L HN 0.557 nan 8.230 nan 0.000 0.469 68 Y N -0.192 120.141 120.300 0.055 0.000 2.480 68 Y HA 0.526 5.077 4.550 0.000 0.000 0.329 68 Y C -1.227 174.744 175.900 0.118 0.000 1.127 68 Y CA -1.066 57.073 58.100 0.065 0.000 1.037 68 Y CB 1.211 39.694 38.460 0.039 0.000 1.320 68 Y HN -0.105 nan 8.280 nan 0.000 0.446 69 H N 4.235 122.981 119.070 -0.539 0.000 3.064 69 H HA 0.314 4.870 4.556 0.000 0.000 0.352 69 H C 0.151 175.144 175.328 -0.558 0.000 1.260 69 H CA 0.130 55.971 56.048 -0.345 0.000 1.160 69 H CB 2.267 31.917 29.762 -0.187 0.000 1.879 69 H HN 0.694 nan 8.280 nan 0.000 0.544 70 V N 0.947 120.598 119.914 -0.438 0.000 2.594 70 V HA -0.062 4.058 4.120 0.000 0.000 0.253 70 V C 0.766 176.830 176.094 -0.051 0.000 1.069 70 V CA 1.571 63.739 62.300 -0.220 0.000 1.082 70 V CB -0.602 31.141 31.823 -0.134 0.000 0.680 70 V HN 0.500 nan 8.190 nan 0.000 0.469 71 N N 1.275 120.109 118.700 0.223 0.000 2.485 71 N HA 0.347 5.088 4.740 0.000 0.000 0.243 71 N C -1.876 173.622 175.510 -0.020 0.000 0.987 71 N CA -2.552 50.549 53.050 0.084 0.000 0.940 71 N CB 1.686 40.205 38.487 0.054 0.000 1.122 71 N HN 0.060 nan 8.380 nan 0.000 0.509 72 P HA -0.095 nan 4.420 nan 0.000 0.217 72 P C 0.324 177.571 177.300 -0.088 0.000 1.148 72 P CA 1.036 64.082 63.100 -0.089 0.000 0.828 72 P CB 0.378 32.037 31.700 -0.068 0.000 0.783 73 D N -0.770 119.576 120.400 -0.090 0.000 2.263 73 D HA -0.131 4.509 4.640 0.000 0.000 0.208 73 D C 1.612 177.830 176.300 -0.136 0.000 0.971 73 D CA 0.885 54.827 54.000 -0.096 0.000 0.867 73 D CB -0.311 40.438 40.800 -0.086 0.000 0.929 73 D HN 0.273 nan 8.370 nan 0.000 0.492 74 E N 0.012 120.084 120.200 -0.214 0.000 2.442 74 E HA 0.062 4.412 4.350 0.000 0.000 0.195 74 E C 0.905 177.399 176.600 -0.177 0.000 1.030 74 E CA -0.091 56.130 56.400 -0.298 0.000 0.869 74 E CB 0.654 29.910 29.700 -0.739 0.000 0.857 74 E HN 0.386 nan 8.360 nan 0.000 0.505 75 I N 0.840 121.345 120.570 -0.109 0.000 2.556 75 I HA 0.053 4.223 4.170 0.000 0.000 0.284 75 I C 1.461 177.555 176.117 -0.038 0.000 1.114 75 I CA 0.781 62.052 61.300 -0.048 0.000 1.418 75 I CB 0.667 38.646 38.000 -0.036 0.000 1.394 75 I HN 0.192 nan 8.210 nan 0.000 0.552 76 G N 4.742 113.531 108.800 -0.017 0.000 2.217 76 G HA2 -0.227 3.733 3.960 0.000 0.000 0.246 76 G HA3 -0.227 3.733 3.960 0.000 0.000 0.246 76 G C 0.255 175.141 174.900 -0.022 0.000 0.990 76 G CA -0.351 44.741 45.100 -0.014 0.000 0.627 76 G HN 0.567 nan 8.290 nan 0.000 0.522 77 K N 0.624 121.001 120.400 -0.039 0.000 2.095 77 K HA 0.626 4.946 4.320 0.000 0.000 0.252 77 K C 0.260 176.843 176.600 -0.029 0.000 0.977 77 K CA -0.063 56.198 56.287 -0.043 0.000 0.900 77 K CB 1.649 34.105 32.500 -0.073 0.000 1.060 77 K HN 0.145 nan 8.250 nan 0.000 0.449 78 S N 1.247 116.934 115.700 -0.020 0.000 2.584 78 S HA 0.233 4.703 4.470 0.000 0.000 0.273 78 S C -0.009 174.589 174.600 -0.004 0.000 1.311 78 S CA -0.642 57.555 58.200 -0.004 0.000 1.034 78 S CB 0.326 63.526 63.200 -0.000 0.000 0.939 78 S HN 0.414 nan 8.310 nan 0.000 0.513 79 M N 4.243 123.853 119.600 0.017 0.000 2.193 79 M HA 0.207 4.687 4.480 0.000 0.000 0.342 79 M C 0.496 176.812 176.300 0.027 0.000 1.413 79 M CA -0.020 55.297 55.300 0.029 0.000 1.191 79 M CB 0.559 33.192 32.600 0.055 0.000 1.633 79 M HN 0.648 nan 8.290 nan 0.000 0.458 80 E N 2.018 122.227 120.200 0.016 0.000 2.501 80 E HA 0.123 4.474 4.350 0.000 0.000 0.200 80 E C 1.664 178.279 176.600 0.024 0.000 1.016 80 E CA -0.002 56.408 56.400 0.016 0.000 0.921 80 E CB 0.587 30.289 29.700 0.004 0.000 1.034 80 E HN 0.967 nan 8.360 nan 0.000 0.468 81 G N 0.959 109.780 108.800 0.036 0.000 2.448 81 G HA2 -0.127 3.834 3.960 0.000 0.000 0.219 81 G HA3 -0.127 3.834 3.960 0.000 0.000 0.219 81 G C 1.266 176.196 174.900 0.050 0.000 1.127 81 G CA 0.740 45.867 45.100 0.045 0.000 0.766 81 G HN 0.422 nan 8.290 nan 0.000 0.552 82 G N 0.508 109.340 108.800 0.053 0.000 2.176 82 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 82 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 82 G C 0.645 175.583 174.900 0.063 0.000 0.979 82 G CA 0.832 45.962 45.100 0.049 0.000 0.641 82 G HN 0.811 nan 8.290 nan 0.000 0.530 83 D N -0.383 120.074 120.400 0.095 0.000 2.501 83 D HA 0.401 5.041 4.640 0.000 0.000 0.226 83 D C 1.185 177.621 176.300 0.225 0.000 1.198 83 D CA 0.522 54.606 54.000 0.140 0.000 0.830 83 D CB 0.000 40.898 40.800 0.163 0.000 1.014 83 D HN 0.151 nan 8.370 nan 0.000 0.496 84 S N -0.011 115.793 115.700 0.172 0.000 2.540 84 S HA 0.040 4.511 4.470 0.000 0.000 0.222 84 S C 0.957 175.662 174.600 0.174 0.000 1.008 84 S CA -0.282 58.039 58.200 0.201 0.000 0.939 84 S CB 0.524 63.800 63.200 0.128 0.000 0.865 84 S HN 0.068 nan 8.310 nan 0.000 0.499 85 D N 2.336 122.802 120.400 0.110 0.000 2.144 85 D HA -0.084 4.556 4.640 0.000 0.000 0.199 85 D C 1.877 178.216 176.300 0.065 0.000 0.984 85 D CA 1.009 55.050 54.000 0.068 0.000 0.834 85 D CB -0.021 40.797 40.800 0.030 0.000 0.955 85 D HN 0.210 nan 8.370 nan 0.000 0.465 86 E N 0.146 120.367 120.200 0.035 0.000 2.204 86 E HA -0.039 4.311 4.350 0.000 0.000 0.194 86 E C 1.938 178.640 176.600 0.170 0.000 0.989 86 E CA 0.667 57.063 56.400 -0.007 0.000 0.824 86 E CB -0.180 29.340 29.700 -0.299 0.000 0.756 86 E HN 0.272 nan 8.360 nan 0.000 0.477 87 A N 0.808 123.832 122.820 0.339 0.000 1.874 87 A HA -0.004 4.316 4.320 0.000 0.000 0.214 87 A C 2.326 179.990 177.584 0.134 0.000 1.189 87 A CA 0.576 52.772 52.037 0.265 0.000 0.615 87 A CB -0.555 18.568 19.000 0.204 0.000 0.830 87 A HN 0.159 nan 8.150 nan 0.000 0.443 88 L N -0.641 120.651 121.223 0.116 0.000 2.093 88 L HA -0.091 4.249 4.340 0.000 0.000 0.208 88 L C 2.273 179.177 176.870 0.058 0.000 1.085 88 L CA 1.106 55.990 54.840 0.075 0.000 0.755 88 L CB -0.332 41.767 42.059 0.067 0.000 0.904 88 L HN 0.378 nan 8.230 nan 0.000 0.435 89 I N -1.072 119.532 120.570 0.056 0.000 2.810 89 I HA -0.059 4.111 4.170 0.000 0.000 0.262 89 I C 1.282 177.421 176.117 0.037 0.000 1.131 89 I CA 0.554 61.877 61.300 0.039 0.000 1.453 89 I CB 0.023 38.041 38.000 0.029 0.000 1.161 89 I HN 0.209 nan 8.210 nan 0.000 0.444 90 N N 0.987 119.714 118.700 0.045 0.000 2.203 90 N HA 0.253 4.993 4.740 0.000 0.000 0.207 90 N C 0.726 176.268 175.510 0.054 0.000 1.130 90 N CA 0.645 53.718 53.050 0.039 0.000 0.861 90 N CB 1.105 39.604 38.487 0.021 0.000 1.005 90 N HN 0.193 nan 8.380 nan 0.000 0.507 91 A N 0.482 123.344 122.820 0.070 0.000 2.799 91 A HA -0.230 4.090 4.320 0.000 0.000 0.287 91 A C 0.140 177.781 177.584 0.095 0.000 1.484 91 A CA 1.084 53.165 52.037 0.073 0.000 0.813 91 A CB -1.596 17.432 19.000 0.048 0.000 1.009 91 A HN 0.078 nan 8.150 nan 0.000 0.545 92 K N 0.319 120.808 120.400 0.147 0.000 2.118 92 K HA 0.630 4.950 4.320 0.000 0.000 0.264 92 K C 0.085 176.857 176.600 0.286 0.000 1.000 92 K CA -0.151 56.257 56.287 0.202 0.000 0.929 92 K CB 1.285 33.903 32.500 0.196 0.000 1.021 92 K HN 0.332 nan 8.250 nan 0.000 0.463 93 S N 1.470 117.304 115.700 0.223 0.000 2.482 93 S HA 0.691 5.161 4.470 0.000 0.000 0.303 93 S C -1.118 173.585 174.600 0.171 0.000 1.091 93 S CA -0.757 57.485 58.200 0.070 0.000 1.057 93 S CB 0.540 63.748 63.200 0.013 0.000 1.031 93 S HN 0.552 nan 8.310 nan 0.000 0.485 94 Y N -1.159 119.152 120.300 0.018 0.000 2.779 94 Y HA 0.684 5.234 4.550 0.000 0.000 0.340 94 Y C -1.508 174.403 175.900 0.019 0.000 1.252 94 Y CA -1.464 56.648 58.100 0.019 0.000 1.072 94 Y CB 0.246 38.721 38.460 0.025 0.000 1.343 94 Y HN 0.267 nan 8.280 nan 0.000 0.450 95 V N 2.009 122.035 119.914 0.186 0.000 2.427 95 V HA 0.696 4.816 4.120 0.000 0.000 0.286 95 V C -0.165 176.069 176.094 0.234 0.000 1.034 95 V CA -0.072 62.296 62.300 0.113 0.000 0.893 95 V CB 1.134 32.996 31.823 0.065 0.000 0.982 95 V HN 0.862 nan 8.190 nan 0.000 0.452 96 S N 3.495 119.310 115.700 0.191 0.000 2.632 96 S HA 0.809 5.279 4.470 0.000 0.000 0.289 96 S C -1.409 173.280 174.600 0.149 0.000 1.115 96 S CA -0.549 57.783 58.200 0.220 0.000 0.889 96 S CB 2.079 65.465 63.200 0.310 0.000 1.116 96 S HN 0.706 nan 8.310 nan 0.000 0.486 97 V N 3.408 123.404 119.914 0.136 0.000 2.588 97 V HA 0.864 4.984 4.120 0.000 0.000 0.304 97 V C -0.853 175.311 176.094 0.117 0.000 1.042 97 V CA -0.402 61.973 62.300 0.124 0.000 0.877 97 V CB 1.641 33.533 31.823 0.116 0.000 0.996 97 V HN 1.028 nan 8.190 nan 0.000 0.425 98 R N 3.974 124.547 120.500 0.121 0.000 2.664 98 R HA 0.373 4.713 4.340 0.000 0.000 0.266 98 R C -1.554 174.806 176.300 0.101 0.000 1.046 98 R CA -0.854 55.309 56.100 0.104 0.000 0.885 98 R CB 1.900 32.263 30.300 0.104 0.000 1.254 98 R HN 0.731 nan 8.270 nan 0.000 0.465 99 K N 1.746 122.192 120.400 0.076 0.000 2.244 99 K HA 0.317 4.637 4.320 0.000 0.000 0.263 99 K C -0.171 176.456 176.600 0.045 0.000 1.103 99 K CA -0.220 56.105 56.287 0.063 0.000 0.966 99 K CB 0.815 33.346 32.500 0.051 0.000 1.429 99 K HN 0.704 nan 8.250 nan 0.000 0.434 100 G N 0.534 109.358 108.800 0.040 0.000 2.543 100 G HA2 -0.006 3.954 3.960 0.000 0.000 0.267 100 G HA3 -0.006 3.954 3.960 0.000 0.000 0.267 100 G C 0.884 175.777 174.900 -0.012 0.000 1.406 100 G CA -0.141 44.964 45.100 0.008 0.000 1.048 100 G HN 0.595 nan 8.290 nan 0.000 0.548 101 S N -0.987 114.692 115.700 -0.034 0.000 2.400 101 S HA -0.101 4.369 4.470 0.000 0.000 0.232 101 S C 2.014 176.596 174.600 -0.030 0.000 1.025 101 S CA 1.212 59.390 58.200 -0.036 0.000 0.993 101 S CB -0.359 62.805 63.200 -0.059 0.000 0.808 101 S HN 0.341 nan 8.310 nan 0.000 0.478 102 L N 1.400 122.588 121.223 -0.058 0.000 2.591 102 L HA 0.376 4.716 4.340 0.000 0.000 0.228 102 L C 1.285 178.169 176.870 0.023 0.000 1.133 102 L CA 0.158 54.972 54.840 -0.042 0.000 0.880 102 L CB -0.987 40.980 42.059 -0.154 0.000 1.033 102 L HN 0.662 nan 8.230 nan 0.000 0.450 103 G N -0.423 108.395 108.800 0.030 0.000 2.570 103 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 103 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 103 G C -0.447 174.502 174.900 0.082 0.000 1.257 103 G CA -0.462 44.669 45.100 0.053 0.000 0.846 103 G HN -0.038 nan 8.290 nan 0.000 0.627 104 S N -0.096 115.650 115.700 0.077 0.000 2.546 104 S HA 0.527 4.997 4.470 0.000 0.000 0.290 104 S C 0.746 175.415 174.600 0.114 0.000 1.262 104 S CA 1.036 59.291 58.200 0.091 0.000 1.083 104 S CB -0.531 62.717 63.200 0.080 0.000 0.859 104 S HN 2.158 nan 8.310 nan 0.000 0.495 105 S N 5.038 120.824 115.700 0.144 0.000 2.564 105 S HA 0.601 5.071 4.470 0.000 0.000 0.274 105 S C -0.805 173.883 174.600 0.147 0.000 1.124 105 S CA -1.108 57.190 58.200 0.163 0.000 0.869 105 S CB 0.825 64.196 63.200 0.285 0.000 1.105 105 S HN 0.615 nan 8.310 nan 0.000 0.472 106 L N 1.479 122.774 121.223 0.119 0.000 2.375 106 L HA 0.614 4.954 4.340 0.000 0.000 0.271 106 L C -0.073 176.849 176.870 0.087 0.000 1.107 106 L CA -0.561 54.341 54.840 0.103 0.000 0.806 106 L CB 0.838 42.940 42.059 0.071 0.000 1.146 106 L HN 0.683 nan 8.230 nan 0.000 0.447 107 R N 1.007 121.553 120.500 0.076 0.000 2.628 107 R HA 0.560 4.900 4.340 0.000 0.000 0.288 107 R C -0.373 175.918 176.300 -0.014 0.000 0.980 107 R CA -0.530 55.591 56.100 0.035 0.000 0.891 107 R CB 1.874 32.224 30.300 0.084 0.000 1.188 107 R HN 0.672 nan 8.270 nan 0.000 0.450 108 G N 2.250 111.019 108.800 -0.052 0.000 2.335 108 G HA2 0.480 4.440 3.960 0.000 0.000 0.316 108 G HA3 0.480 4.440 3.960 0.000 0.000 0.316 108 G C -0.795 174.004 174.900 -0.170 0.000 1.129 108 G CA -0.565 44.472 45.100 -0.105 0.000 0.899 108 G HN 0.261 nan 8.290 nan 0.000 0.448 109 K N 1.045 121.238 120.400 -0.344 0.000 2.316 109 K HA 0.702 5.022 4.320 0.000 0.000 0.251 109 K C -1.021 175.357 176.600 -0.369 0.000 0.934 109 K CA -0.776 55.269 56.287 -0.402 0.000 0.802 109 K CB 2.362 34.441 32.500 -0.703 0.000 1.171 109 K HN 0.464 nan 8.250 nan 0.000 0.426 110 S N 2.132 117.718 115.700 -0.190 0.000 2.533 110 S HA 0.513 4.983 4.470 0.000 0.000 0.271 110 S C -2.889 171.686 174.600 -0.042 0.000 1.143 110 S CA -1.280 56.859 58.200 -0.103 0.000 0.891 110 S CB 1.685 64.843 63.200 -0.070 0.000 1.105 110 S HN 0.333 nan 8.310 nan 0.000 0.468 111 P HA 0.416 nan 4.420 nan 0.000 0.276 111 P C -0.863 176.441 177.300 0.008 0.000 1.244 111 P CA -0.467 62.643 63.100 0.016 0.000 0.801 111 P CB 0.549 32.270 31.700 0.036 0.000 1.006 112 I N 1.680 122.256 120.570 0.011 0.000 2.385 112 I HA 0.303 4.473 4.170 0.000 0.000 0.294 112 I C 0.660 176.784 176.117 0.012 0.000 0.988 112 I CA -0.317 60.987 61.300 0.007 0.000 1.265 112 I CB 0.940 38.944 38.000 0.006 0.000 1.388 112 I HN 0.254 nan 8.210 nan 0.000 0.480 113 Q N 3.838 123.644 119.800 0.009 0.000 2.389 113 Q HA 0.285 4.625 4.340 0.000 0.000 0.277 113 Q C -1.259 174.746 176.000 0.008 0.000 1.082 113 Q CA -1.021 54.789 55.803 0.011 0.000 0.810 113 Q CB 2.750 31.495 28.738 0.012 0.000 1.374 113 Q HN 0.677 nan 8.270 nan 0.000 0.422 114 D N 0.255 120.661 120.400 0.009 0.000 2.447 114 D HA 0.225 4.865 4.640 0.000 0.000 0.265 114 D C 0.623 176.927 176.300 0.006 0.000 1.250 114 D CA -0.216 53.788 54.000 0.007 0.000 1.046 114 D CB 0.420 41.224 40.800 0.007 0.000 1.095 114 D HN 0.525 nan 8.370 nan 0.000 0.555 115 A N -0.900 121.923 122.820 0.005 0.000 2.125 115 A HA -0.079 4.241 4.320 0.000 0.000 0.219 115 A C 1.943 179.530 177.584 0.006 0.000 1.156 115 A CA 2.027 54.066 52.037 0.005 0.000 0.671 115 A CB -1.297 17.705 19.000 0.003 0.000 0.794 115 A HN 0.730 nan 8.150 nan 0.000 0.459 116 T N -5.092 109.466 114.554 0.007 0.000 3.100 116 T HA 0.392 4.742 4.350 0.000 0.000 0.253 116 T C 1.434 176.139 174.700 0.009 0.000 1.118 116 T CA 1.127 63.232 62.100 0.007 0.000 1.058 116 T CB 0.157 69.029 68.868 0.008 0.000 0.953 116 T HN 1.596 nan 8.240 nan 0.000 0.515 117 G N 1.284 110.090 108.800 0.010 0.000 2.213 117 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 117 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 117 G C 0.021 174.930 174.900 0.015 0.000 0.991 117 G CA 0.067 45.174 45.100 0.012 0.000 0.629 117 G HN 0.812 nan 8.290 nan 0.000 0.517 118 K N 1.164 121.572 120.400 0.013 0.000 2.448 118 K HA 0.392 4.712 4.320 0.000 0.000 0.278 118 K C 0.641 177.252 176.600 0.017 0.000 1.009 118 K CA -0.208 56.088 56.287 0.015 0.000 0.995 118 K CB 0.486 32.994 32.500 0.013 0.000 0.917 118 K HN 0.058 nan 8.250 nan 0.000 0.481 119 V N 7.040 126.967 119.914 0.021 0.000 2.508 119 V HA 0.036 4.156 4.120 0.000 0.000 0.281 119 V C 1.052 177.160 176.094 0.022 0.000 1.041 119 V CA 0.111 62.425 62.300 0.024 0.000 1.016 119 V CB 0.689 32.532 31.823 0.032 0.000 0.984 119 V HN 0.793 nan 8.190 nan 0.000 0.478 120 I N 1.520 122.102 120.570 0.021 0.000 4.154 120 I HA 0.757 4.927 4.170 0.000 0.000 0.334 120 I C 0.617 176.748 176.117 0.023 0.000 1.371 120 I CA 0.161 61.473 61.300 0.020 0.000 1.110 120 I CB 0.566 38.576 38.000 0.015 0.000 1.085 120 I HN 0.673 nan 8.210 nan 0.000 0.398 121 G N 1.469 110.284 108.800 0.026 0.000 2.325 121 G HA2 0.485 4.445 3.960 0.000 0.000 0.295 121 G HA3 0.485 4.445 3.960 0.000 0.000 0.295 121 G C -2.145 172.774 174.900 0.030 0.000 1.274 121 G CA -0.385 44.733 45.100 0.030 0.000 0.857 121 G HN 0.176 nan 8.290 nan 0.000 0.499 122 I N -0.655 119.934 120.570 0.032 0.000 2.841 122 I HA 0.657 4.827 4.170 0.000 0.000 0.298 122 I C -1.355 174.775 176.117 0.023 0.000 1.304 122 I CA -1.002 60.313 61.300 0.026 0.000 1.019 122 I CB 2.183 40.208 38.000 0.041 0.000 1.282 122 I HN 0.468 nan 8.210 nan 0.000 0.432 123 V N 5.191 125.105 119.914 -0.000 0.000 2.495 123 V HA 0.544 4.664 4.120 0.000 0.000 0.298 123 V C -0.310 175.776 176.094 -0.013 0.000 1.031 123 V CA -0.452 61.847 62.300 -0.002 0.000 0.871 123 V CB 1.755 33.564 31.823 -0.024 0.000 0.988 123 V HN 0.702 nan 8.190 nan 0.000 0.432 124 S N 3.809 119.524 115.700 0.025 0.000 2.605 124 S HA 0.692 5.162 4.470 0.000 0.000 0.308 124 S C -1.001 173.607 174.600 0.013 0.000 1.113 124 S CA -0.436 57.782 58.200 0.030 0.000 1.049 124 S CB 1.379 64.650 63.200 0.118 0.000 1.001 124 S HN 0.464 nan 8.310 nan 0.000 0.480 125 V N 4.694 124.563 119.914 -0.075 0.000 2.370 125 V HA 0.765 4.885 4.120 0.000 0.000 0.283 125 V C 0.817 176.716 176.094 -0.325 0.000 1.023 125 V CA -0.303 61.886 62.300 -0.184 0.000 0.857 125 V CB 1.272 33.035 31.823 -0.100 0.000 0.985 125 V HN 0.945 nan 8.190 nan 0.000 0.443 126 G N 3.361 111.634 108.800 -0.879 0.000 2.482 126 G HA2 0.668 4.628 3.960 0.000 0.000 0.317 126 G HA3 0.668 4.628 3.960 0.000 0.000 0.317 126 G C -1.916 172.478 174.900 -0.843 0.000 1.241 126 G CA -0.429 44.060 45.100 -1.019 0.000 0.967 126 G HN 0.454 nan 8.290 nan 0.000 0.482 127 Y N 0.811 120.889 120.300 -0.370 0.000 2.326 127 Y HA 0.374 4.924 4.550 0.000 0.000 0.329 127 Y C 0.906 176.748 175.900 -0.097 0.000 0.973 127 Y CA -0.868 57.106 58.100 -0.209 0.000 1.162 127 Y CB 1.930 40.291 38.460 -0.165 0.000 1.147 127 Y HN 0.654 nan 8.280 nan 0.000 0.456 128 T N 0.485 115.080 114.554 0.067 0.000 2.870 128 T HA 0.227 4.577 4.350 0.000 0.000 0.300 128 T C 1.331 176.051 174.700 0.033 0.000 0.989 128 T CA -0.289 61.864 62.100 0.088 0.000 1.139 128 T CB 0.659 69.579 68.868 0.086 0.000 0.920 128 T HN 0.649 nan 8.240 nan 0.000 0.537 129 I N 1.407 121.988 120.570 0.018 0.000 2.252 129 I HA -0.117 4.053 4.170 0.000 0.000 0.245 129 I C 2.844 178.947 176.117 -0.024 0.000 1.102 129 I CA 1.319 62.585 61.300 -0.057 0.000 1.385 129 I CB -0.305 37.680 38.000 -0.026 0.000 1.064 129 I HN 0.827 nan 8.210 nan 0.000 0.414 130 E N 1.397 121.612 120.200 0.025 0.000 2.204 130 E HA -0.252 4.098 4.350 0.000 0.000 0.195 130 E C 1.744 178.354 176.600 0.015 0.000 0.990 130 E CA 1.273 57.702 56.400 0.049 0.000 0.821 130 E CB 0.025 29.753 29.700 0.047 0.000 0.750 130 E HN 0.620 nan 8.360 nan 0.000 0.477 131 Q N 0.244 120.032 119.800 -0.020 0.000 2.403 131 Q HA 0.174 4.514 4.340 0.000 0.000 0.203 131 Q C 0.546 176.471 176.000 -0.125 0.000 0.932 131 Q CA -0.195 55.577 55.803 -0.051 0.000 0.945 131 Q CB 0.312 29.035 28.738 -0.025 0.000 1.045 131 Q HN 0.254 nan 8.270 nan 0.000 0.511 132 L N 2.462 123.562 121.223 -0.205 0.000 2.485 132 L HA 0.001 4.341 4.340 0.000 0.000 0.275 132 L C 0.480 177.012 176.870 -0.563 0.000 1.207 132 L CA 0.192 54.829 54.840 -0.338 0.000 0.855 132 L CB 0.332 42.145 42.059 -0.409 0.000 1.114 132 L HN 0.118 nan 8.230 nan 0.000 0.485 133 E N 3.282 123.225 120.200 -0.428 0.000 2.089 133 E HA 0.211 4.561 4.350 0.000 0.000 0.284 133 E C -0.448 175.815 176.600 -0.561 0.000 1.023 133 E CA -0.506 55.650 56.400 -0.406 0.000 0.819 133 E CB 0.679 30.234 29.700 -0.241 0.000 1.076 133 E HN 0.395 nan 8.360 nan 0.000 0.396 134 H N 2.086 121.027 119.070 -0.214 0.000 2.671 134 H HA 0.160 4.716 4.556 0.000 0.000 0.372 134 H C 0.642 175.755 175.328 -0.358 0.000 1.227 134 H CA 0.346 56.254 56.048 -0.234 0.000 1.426 134 H CB 0.812 30.534 29.762 -0.068 0.000 1.480 134 H HN 0.479 nan 8.280 nan 0.000 0.611 135 H N 0.000 119.167 119.070 0.161 0.000 2.539 135 H HA 0.000 4.556 4.556 0.000 0.000 0.296 135 H CA 0.000 56.101 56.048 0.089 0.000 1.023 135 H CB 0.000 29.802 29.762 0.067 0.000 1.292 135 H HN 0.000 nan 8.280 nan 0.000 0.496