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_I 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 0.000 176.563 176.600 -0.062 0.000 1.382 5 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 5 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 6 E N 1.232 121.404 120.200 -0.047 0.000 2.344 6 E HA 0.490 4.840 4.350 0.000 0.000 0.270 6 E C -0.281 176.296 176.600 -0.039 0.000 1.021 6 E CA 0.120 56.497 56.400 -0.038 0.000 0.887 6 E CB 1.010 30.696 29.700 -0.024 0.000 0.997 6 E HN 0.401 nan 8.360 nan 0.000 0.429 7 R N 1.786 122.259 120.500 -0.044 0.000 2.807 7 R HA 0.544 4.885 4.340 0.000 0.000 0.276 7 R C -0.721 175.540 176.300 -0.064 0.000 0.979 7 R CA -1.116 54.966 56.100 -0.030 0.000 0.928 7 R CB 1.448 31.732 30.300 -0.027 0.000 1.191 7 R HN 0.180 nan 8.270 nan 0.000 0.471 8 L N 3.106 124.311 121.223 -0.030 0.000 2.462 8 L HA 0.308 4.648 4.340 0.000 0.000 0.255 8 L C -0.842 176.009 176.870 -0.032 0.000 1.076 8 L CA -0.143 54.642 54.840 -0.092 0.000 0.920 8 L CB 0.099 42.180 42.059 0.036 0.000 1.214 8 L HN 0.647 nan 8.230 nan 0.000 0.472 9 H N 3.123 122.242 119.070 0.081 0.000 2.496 9 H HA -0.295 4.261 4.556 0.000 0.000 0.323 9 H C 0.773 176.121 175.328 0.034 0.000 1.054 9 H CA 1.318 57.401 56.048 0.057 0.000 1.095 9 H CB -1.303 28.474 29.762 0.025 0.000 1.595 9 H HN 0.787 nan 8.280 nan 0.000 0.388 10 Y N 1.401 121.703 120.300 0.003 0.000 2.081 10 Y HA -0.288 4.262 4.550 0.000 0.000 0.280 10 Y C 2.322 178.208 175.900 -0.023 0.000 1.163 10 Y CA 2.527 60.620 58.100 -0.011 0.000 1.135 10 Y CB 0.060 38.505 38.460 -0.025 0.000 0.970 10 Y HN 0.457 nan 8.280 nan 0.000 0.498 11 Q N -0.867 118.874 119.800 -0.099 0.000 2.124 11 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 11 Q C 2.363 178.198 176.000 -0.275 0.000 0.977 11 Q CA 1.851 57.523 55.803 -0.219 0.000 0.850 11 Q CB -0.318 28.379 28.738 -0.069 0.000 0.901 11 Q HN 0.425 nan 8.270 nan 0.000 0.429 12 V N 0.453 120.231 119.914 -0.227 0.000 2.295 12 V HA -0.214 3.906 4.120 0.000 0.000 0.246 12 V C 2.275 178.120 176.094 -0.415 0.000 1.049 12 V CA 2.036 64.087 62.300 -0.415 0.000 1.024 12 V CB -1.155 30.449 31.823 -0.365 0.000 0.648 12 V HN 0.519 nan 8.190 nan 0.000 0.447 13 G N -1.054 107.590 108.800 -0.259 0.000 2.440 13 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 13 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 13 G C 1.494 176.249 174.900 -0.241 0.000 1.154 13 G CA 0.580 45.560 45.100 -0.200 0.000 0.767 13 G HN 0.453 nan 8.290 nan 0.000 0.552 14 Q N 0.092 119.672 119.800 -0.365 0.000 2.119 14 Q HA 0.026 4.366 4.340 0.000 0.000 0.201 14 Q C 2.772 178.649 176.000 -0.205 0.000 0.972 14 Q CA 0.625 56.239 55.803 -0.315 0.000 0.847 14 Q CB -0.333 28.133 28.738 -0.453 0.000 0.903 14 Q HN 0.334 nan 8.270 nan 0.000 0.433 15 R N 0.249 120.612 120.500 -0.228 0.000 2.081 15 R HA -0.027 4.313 4.340 0.000 0.000 0.235 15 R C 2.079 178.334 176.300 -0.076 0.000 1.131 15 R CA 1.196 57.204 56.100 -0.154 0.000 0.960 15 R CB -0.498 29.679 30.300 -0.205 0.000 0.856 15 R HN 0.240 nan 8.270 nan 0.000 0.436 16 A N 1.006 123.767 122.820 -0.099 0.000 1.898 16 A HA -0.144 4.177 4.320 0.000 0.000 0.216 16 A C 2.147 179.718 177.584 -0.021 0.000 1.181 16 A CA 0.987 53.052 52.037 0.046 0.000 0.620 16 A CB -0.452 18.581 19.000 0.055 0.000 0.819 16 A HN 0.226 nan 8.150 nan 0.000 0.442 17 L N -0.165 121.018 121.223 -0.066 0.000 2.027 17 L HA -0.097 4.243 4.340 0.000 0.000 0.206 17 L C 2.088 178.927 176.870 -0.053 0.000 1.074 17 L CA 1.603 56.401 54.840 -0.070 0.000 0.745 17 L CB -0.416 41.599 42.059 -0.072 0.000 0.898 17 L HN 0.306 nan 8.230 nan 0.000 0.433 18 I N -0.341 120.199 120.570 -0.049 0.000 2.179 18 I HA -0.301 3.870 4.170 0.000 0.000 0.242 18 I C 2.565 178.670 176.117 -0.019 0.000 1.088 18 I CA 1.400 62.681 61.300 -0.032 0.000 1.357 18 I CB -1.381 36.601 38.000 -0.030 0.000 1.051 18 I HN 0.474 nan 8.210 nan 0.000 0.409 19 Q N 0.337 120.132 119.800 -0.009 0.000 2.084 19 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 19 Q C 2.398 178.387 176.000 -0.019 0.000 0.978 19 Q CA 1.859 57.663 55.803 0.001 0.000 0.844 19 Q CB -0.218 28.534 28.738 0.023 0.000 0.898 19 Q HN 0.556 nan 8.270 nan 0.000 0.426 20 A N 0.648 123.448 122.820 -0.033 0.000 1.930 20 A HA -0.163 4.157 4.320 0.000 0.000 0.217 20 A C 2.037 179.594 177.584 -0.045 0.000 1.175 20 A CA 1.247 53.255 52.037 -0.049 0.000 0.627 20 A CB -0.422 18.533 19.000 -0.075 0.000 0.815 20 A HN 0.280 nan 8.150 nan 0.000 0.443 21 M N -1.002 118.573 119.600 -0.041 0.000 2.132 21 M HA -0.210 4.270 4.480 0.000 0.000 0.263 21 M C 2.435 178.720 176.300 -0.024 0.000 1.065 21 M CA 1.632 56.913 55.300 -0.031 0.000 1.122 21 M CB -0.441 32.145 32.600 -0.024 0.000 1.365 21 M HN 0.483 nan 8.290 nan 0.000 0.411 22 Q N 0.399 120.186 119.800 -0.021 0.000 2.050 22 Q HA -0.123 4.218 4.340 0.000 0.000 0.202 22 Q C 2.026 178.011 176.000 -0.025 0.000 0.980 22 Q CA 1.371 57.163 55.803 -0.018 0.000 0.840 22 Q CB -0.171 28.561 28.738 -0.010 0.000 0.898 22 Q HN 0.539 nan 8.270 nan 0.000 0.424 23 I N 0.741 121.293 120.570 -0.031 0.000 2.252 23 I HA -0.256 3.914 4.170 0.000 0.000 0.245 23 I C 2.523 178.615 176.117 -0.041 0.000 1.102 23 I CA 1.284 62.559 61.300 -0.043 0.000 1.385 23 I CB -0.369 37.599 38.000 -0.054 0.000 1.064 23 I HN 0.221 nan 8.210 nan 0.000 0.414 24 S N 1.100 116.779 115.700 -0.035 0.000 2.469 24 S HA -0.050 4.420 4.470 0.000 0.000 0.238 24 S C 1.884 176.471 174.600 -0.022 0.000 0.998 24 S CA 0.810 58.993 58.200 -0.028 0.000 0.957 24 S CB -0.300 62.885 63.200 -0.025 0.000 0.764 24 S HN 0.398 nan 8.310 nan 0.000 0.514 25 A N 0.592 123.399 122.820 -0.021 0.000 2.275 25 A HA 0.513 4.834 4.320 0.000 0.000 0.212 25 A C 0.868 178.440 177.584 -0.020 0.000 1.201 25 A CA -0.390 51.637 52.037 -0.017 0.000 0.843 25 A CB -0.485 18.506 19.000 -0.014 0.000 0.873 25 A HN 0.569 nan 8.150 nan 0.000 0.492 26 M N 0.840 120.424 119.600 -0.027 0.000 2.307 26 M HA 0.104 4.584 4.480 0.000 0.000 0.346 26 M C -1.631 174.654 176.300 -0.026 0.000 1.552 26 M CA -1.266 54.016 55.300 -0.030 0.000 1.116 26 M CB 0.699 33.275 32.600 -0.041 0.000 1.889 26 M HN -0.027 nan 8.290 nan 0.000 0.460 27 P HA -0.214 nan 4.420 nan 0.000 0.216 27 P C 0.900 178.188 177.300 -0.019 0.000 1.150 27 P CA 1.231 64.320 63.100 -0.018 0.000 0.843 27 P CB 0.140 31.831 31.700 -0.016 0.000 0.787 28 E N -0.953 119.232 120.200 -0.025 0.000 2.153 28 E HA -0.146 4.204 4.350 0.000 0.000 0.194 28 E C 1.878 178.462 176.600 -0.027 0.000 0.988 28 E CA 0.808 57.193 56.400 -0.025 0.000 0.811 28 E CB -0.865 28.816 29.700 -0.031 0.000 0.746 28 E HN 0.216 nan 8.360 nan 0.000 0.466 29 L N 0.152 121.356 121.223 -0.032 0.000 2.131 29 L HA -0.069 4.271 4.340 0.000 0.000 0.206 29 L C 2.210 179.068 176.870 -0.020 0.000 1.087 29 L CA 0.958 55.778 54.840 -0.033 0.000 0.767 29 L CB -0.317 41.715 42.059 -0.045 0.000 0.917 29 L HN -0.131 nan 8.230 nan 0.000 0.441 30 V N 0.075 119.979 119.914 -0.016 0.000 2.287 30 V HA -0.336 3.785 4.120 0.000 0.000 0.248 30 V C 2.599 178.690 176.094 -0.006 0.000 1.053 30 V CA 2.190 64.485 62.300 -0.009 0.000 1.027 30 V CB -0.639 31.179 31.823 -0.008 0.000 0.646 30 V HN 0.622 nan 8.190 nan 0.000 0.447 31 E N 0.093 120.288 120.200 -0.008 0.000 2.047 31 E HA -0.209 4.141 4.350 0.000 0.000 0.191 31 E C 2.236 178.834 176.600 -0.003 0.000 0.987 31 E CA 1.308 57.705 56.400 -0.005 0.000 0.799 31 E CB -0.261 29.435 29.700 -0.007 0.000 0.752 31 E HN 0.552 nan 8.360 nan 0.000 0.449 32 A N 0.487 123.304 122.820 -0.006 0.000 1.933 32 A HA -0.134 4.186 4.320 0.000 0.000 0.218 32 A C 2.361 179.948 177.584 0.005 0.000 1.175 32 A CA 1.416 53.452 52.037 -0.001 0.000 0.628 32 A CB -0.525 18.471 19.000 -0.007 0.000 0.814 32 A HN 0.244 nan 8.150 nan 0.000 0.444 33 V N -0.415 119.501 119.914 0.004 0.000 2.379 33 V HA -0.273 3.847 4.120 0.000 0.000 0.245 33 V C 2.589 178.690 176.094 0.011 0.000 1.044 33 V CA 2.095 64.402 62.300 0.011 0.000 1.036 33 V CB -0.819 31.010 31.823 0.010 0.000 0.664 33 V HN 0.632 nan 8.190 nan 0.000 0.453 34 Q N -0.077 119.727 119.800 0.007 0.000 2.096 34 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 34 Q C 2.031 178.036 176.000 0.008 0.000 0.982 34 Q CA 1.609 57.416 55.803 0.007 0.000 0.850 34 Q CB -0.150 28.591 28.738 0.005 0.000 0.901 34 Q HN 0.567 nan 8.270 nan 0.000 0.422 35 K N 0.017 120.421 120.400 0.008 0.000 2.444 35 K HA 0.105 4.426 4.320 0.000 0.000 0.193 35 K C -0.213 176.394 176.600 0.011 0.000 1.024 35 K CA -0.067 56.225 56.287 0.008 0.000 1.077 35 K CB 0.351 32.854 32.500 0.006 0.000 0.833 35 K HN 0.099 nan 8.250 nan 0.000 0.517 36 R N 1.572 122.081 120.500 0.014 0.000 3.405 36 R HA -0.159 4.181 4.340 0.000 0.000 0.258 36 R C -0.583 175.730 176.300 0.021 0.000 1.030 36 R CA 0.606 56.718 56.100 0.020 0.000 0.691 36 R CB -1.804 28.507 30.300 0.018 0.000 1.093 36 R HN 0.234 nan 8.270 nan 0.000 0.448 37 D N 1.109 121.521 120.400 0.020 0.000 2.483 37 D HA 0.102 4.742 4.640 0.000 0.000 0.220 37 D C 1.356 177.675 176.300 0.032 0.000 1.173 37 D CA -0.114 53.898 54.000 0.021 0.000 0.964 37 D CB 0.342 41.151 40.800 0.014 0.000 1.046 37 D HN 0.269 nan 8.370 nan 0.000 0.517 38 L N 2.437 123.683 121.223 0.039 0.000 2.043 38 L HA -0.223 4.118 4.340 0.000 0.000 0.212 38 L C 2.439 179.350 176.870 0.068 0.000 1.075 38 L CA 1.450 56.326 54.840 0.060 0.000 0.752 38 L CB -0.491 41.598 42.059 0.051 0.000 0.891 38 L HN 0.361 nan 8.230 nan 0.000 0.432 39 A N 0.084 122.932 122.820 0.047 0.000 1.930 39 A HA -0.231 4.090 4.320 0.000 0.000 0.217 39 A C 2.367 179.976 177.584 0.041 0.000 1.175 39 A CA 1.735 53.799 52.037 0.046 0.000 0.627 39 A CB -0.445 18.573 19.000 0.029 0.000 0.815 39 A HN 0.287 nan 8.150 nan 0.000 0.443 40 R N 0.398 120.914 120.500 0.027 0.000 2.075 40 R HA 0.018 4.358 4.340 0.000 0.000 0.232 40 R C 1.722 178.025 176.300 0.005 0.000 1.126 40 R CA 1.723 57.831 56.100 0.012 0.000 0.963 40 R CB -0.873 29.430 30.300 0.005 0.000 0.858 40 R HN 0.548 nan 8.270 nan 0.000 0.435 41 I N 0.664 121.245 120.570 0.018 0.000 2.163 41 I HA -0.301 3.870 4.170 0.000 0.000 0.243 41 I C 2.486 178.591 176.117 -0.019 0.000 1.085 41 I CA 1.685 62.982 61.300 -0.004 0.000 1.347 41 I CB -0.377 37.646 38.000 0.039 0.000 1.044 41 I HN 0.259 nan 8.210 nan 0.000 0.408 42 K N 1.369 121.833 120.400 0.106 0.000 2.057 42 K HA -0.204 4.116 4.320 0.000 0.000 0.207 42 K C 2.177 178.818 176.600 0.069 0.000 1.049 42 K CA 1.578 57.984 56.287 0.199 0.000 0.931 42 K CB -0.120 32.518 32.500 0.229 0.000 0.714 42 K HN 0.304 nan 8.250 nan 0.000 0.440 43 A N 1.032 123.871 122.820 0.032 0.000 1.972 43 A HA -0.091 4.229 4.320 0.000 0.000 0.219 43 A C 2.046 179.612 177.584 -0.031 0.000 1.169 43 A CA 1.149 53.190 52.037 0.006 0.000 0.635 43 A CB -0.368 18.634 19.000 0.004 0.000 0.810 43 A HN 0.319 nan 8.150 nan 0.000 0.446 44 L N -0.646 120.540 121.223 -0.062 0.000 2.127 44 L HA -0.040 4.300 4.340 0.000 0.000 0.203 44 L C 2.218 179.004 176.870 -0.141 0.000 1.080 44 L CA 0.460 55.245 54.840 -0.091 0.000 0.768 44 L CB -0.257 41.747 42.059 -0.091 0.000 0.924 44 L HN 0.273 nan 8.230 nan 0.000 0.444 45 I N -0.478 119.947 120.570 -0.242 0.000 2.406 45 I HA -0.171 3.999 4.170 0.000 0.000 0.249 45 I C 2.035 178.018 176.117 -0.224 0.000 1.122 45 I CA 1.023 62.096 61.300 -0.377 0.000 1.431 45 I CB -1.074 36.357 38.000 -0.949 0.000 1.087 45 I HN 0.213 nan 8.210 nan 0.000 0.424 46 D N 1.486 121.832 120.400 -0.089 0.000 2.133 46 D HA -0.168 4.472 4.640 0.000 0.000 0.192 46 D C -0.425 175.889 176.300 0.022 0.000 1.001 46 D CA 1.710 55.741 54.000 0.053 0.000 0.844 46 D CB -1.539 39.320 40.800 0.098 0.000 0.944 46 D HN 0.256 nan 8.370 nan 0.000 0.447 47 P HA -0.044 nan 4.420 nan 0.000 0.219 47 P C 1.638 178.948 177.300 0.017 0.000 1.150 47 P CA 1.038 64.137 63.100 -0.002 0.000 0.814 47 P CB -0.035 31.641 31.700 -0.040 0.000 0.787 48 M N -1.446 118.146 119.600 -0.013 0.000 2.236 48 M HA -0.058 4.422 4.480 0.000 0.000 0.266 48 M C 2.465 178.798 176.300 0.056 0.000 1.070 48 M CA 1.365 56.679 55.300 0.023 0.000 1.137 48 M CB -0.447 32.132 32.600 -0.035 0.000 1.378 48 M HN -0.174 nan 8.290 nan 0.000 0.426 49 R N 0.015 120.523 120.500 0.013 0.000 2.096 49 R HA -0.146 4.195 4.340 0.000 0.000 0.235 49 R C 2.348 178.665 176.300 0.029 0.000 1.127 49 R CA 1.865 57.971 56.100 0.010 0.000 0.968 49 R CB -0.240 30.087 30.300 0.045 0.000 0.861 49 R HN 0.259 nan 8.270 nan 0.000 0.440 50 S N -0.355 115.382 115.700 0.061 0.000 2.368 50 S HA -0.171 4.299 4.470 0.000 0.000 0.225 50 S C 1.637 176.307 174.600 0.115 0.000 1.030 50 S CA 1.147 59.390 58.200 0.072 0.000 0.999 50 S CB -0.364 62.882 63.200 0.076 0.000 0.844 50 S HN 0.496 nan 8.310 nan 0.000 0.459 51 F N 1.920 121.852 119.950 -0.030 0.000 2.367 51 F HA 0.363 4.890 4.527 0.000 0.000 0.298 51 F C 1.351 177.134 175.800 -0.028 0.000 1.094 51 F CA 0.658 58.642 58.000 -0.026 0.000 1.409 51 F CB -0.320 38.665 39.000 -0.025 0.000 1.064 51 F HN 0.186 nan 8.300 nan 0.000 0.528 52 S N 0.342 116.078 115.700 0.059 0.000 2.617 52 S HA 0.078 4.548 4.470 0.000 0.000 0.269 52 S C 0.752 175.286 174.600 -0.110 0.000 1.292 52 S CA -0.184 57.987 58.200 -0.048 0.000 1.010 52 S CB 0.583 63.767 63.200 -0.028 0.000 0.944 52 S HN 0.450 nan 8.310 nan 0.000 0.536 53 D N 1.748 122.088 120.400 -0.101 0.000 2.339 53 D HA 0.202 4.842 4.640 0.000 0.000 0.217 53 D C 0.690 176.821 176.300 -0.282 0.000 1.050 53 D CA -0.117 53.823 54.000 -0.099 0.000 0.856 53 D CB -0.568 40.234 40.800 0.004 0.000 0.922 53 D HN 0.499 nan 8.370 nan 0.000 0.518 54 A N 0.406 122.910 122.820 -0.527 0.000 2.466 54 A HA 0.259 4.579 4.320 0.000 0.000 0.238 54 A C 1.471 178.658 177.584 -0.662 0.000 1.074 54 A CA 0.138 51.473 52.037 -1.170 0.000 0.774 54 A CB 0.276 18.756 19.000 -0.867 0.000 1.015 54 A HN 0.137 nan 8.150 nan 0.000 0.498 55 T N 0.225 114.372 114.554 -0.679 0.000 2.812 55 T HA 0.135 4.485 4.350 0.000 0.000 0.264 55 T C 0.214 174.845 174.700 -0.116 0.000 1.042 55 T CA 2.231 64.165 62.100 -0.276 0.000 1.140 55 T CB -0.453 68.345 68.868 -0.117 0.000 0.870 55 T HN 0.822 nan 8.240 nan 0.000 0.445 56 Y N -1.374 118.795 120.300 -0.219 0.000 2.689 56 Y HA 0.717 5.267 4.550 0.000 0.000 0.333 56 Y C -1.887 173.937 175.900 -0.126 0.000 1.208 56 Y CA -2.315 55.691 58.100 -0.157 0.000 1.055 56 Y CB 0.970 39.317 38.460 -0.188 0.000 1.304 56 Y HN -0.122 nan 8.280 nan 0.000 0.455 57 I N 1.623 122.313 120.570 0.199 0.000 2.607 57 I HA 0.467 4.638 4.170 0.000 0.000 0.290 57 I C -1.144 175.142 176.117 0.282 0.000 1.129 57 I CA -0.685 60.702 61.300 0.144 0.000 1.042 57 I CB 2.671 40.685 38.000 0.024 0.000 1.242 57 I HN 0.754 nan 8.210 nan 0.000 0.421 58 T N 5.106 119.808 114.554 0.246 0.000 2.829 58 T HA 0.607 4.958 4.350 0.000 0.000 0.280 58 T C -0.555 174.256 174.700 0.185 0.000 0.999 58 T CA -0.505 61.735 62.100 0.234 0.000 0.983 58 T CB 2.250 71.231 68.868 0.189 0.000 0.968 58 T HN 0.181 nan 8.240 nan 0.000 0.446 59 V N 2.263 122.306 119.914 0.214 0.000 2.487 59 V HA 0.828 4.948 4.120 0.000 0.000 0.298 59 V C 0.490 176.658 176.094 0.124 0.000 1.028 59 V CA -0.637 61.738 62.300 0.126 0.000 0.860 59 V CB 1.797 33.673 31.823 0.088 0.000 0.991 59 V HN 1.040 nan 8.190 nan 0.000 0.427 60 G N 2.458 111.309 108.800 0.085 0.000 2.498 60 G HA2 0.663 4.623 3.960 0.000 0.000 0.312 60 G HA3 0.663 4.623 3.960 0.000 0.000 0.312 60 G C -1.034 173.899 174.900 0.054 0.000 1.230 60 G CA -0.555 44.590 45.100 0.073 0.000 0.968 60 G HN 0.727 nan 8.290 nan 0.000 0.481 61 D N -0.445 119.983 120.400 0.047 0.000 2.478 61 D HA 0.418 5.058 4.640 0.000 0.000 0.274 61 D C 1.661 177.982 176.300 0.034 0.000 1.234 61 D CA 0.115 54.137 54.000 0.036 0.000 1.069 61 D CB 0.561 41.380 40.800 0.031 0.000 1.113 61 D HN 0.450 nan 8.370 nan 0.000 0.571 62 A N -0.582 122.256 122.820 0.029 0.000 2.076 62 A HA -0.114 4.206 4.320 0.000 0.000 0.220 62 A C 1.909 179.511 177.584 0.030 0.000 1.160 62 A CA 2.205 54.259 52.037 0.029 0.000 0.653 62 A CB -0.946 18.068 19.000 0.024 0.000 0.801 62 A HN 0.609 nan 8.150 nan 0.000 0.455 63 S N -2.656 113.061 115.700 0.028 0.000 2.557 63 S HA 0.425 4.895 4.470 0.000 0.000 0.223 63 S C 1.226 175.845 174.600 0.031 0.000 0.969 63 S CA 0.993 59.210 58.200 0.027 0.000 0.927 63 S CB -0.054 63.159 63.200 0.021 0.000 0.806 63 S HN 1.906 nan 8.310 nan 0.000 0.489 64 G N 1.014 109.836 108.800 0.037 0.000 2.157 64 G HA2 -0.283 3.677 3.960 0.000 0.000 0.248 64 G HA3 -0.283 3.677 3.960 0.000 0.000 0.248 64 G C -0.185 174.737 174.900 0.038 0.000 0.979 64 G CA 0.194 45.319 45.100 0.042 0.000 0.650 64 G HN 0.769 nan 8.290 nan 0.000 0.529 65 Q N 0.583 120.403 119.800 0.032 0.000 2.286 65 Q HA 0.454 4.794 4.340 0.000 0.000 0.257 65 Q C 0.591 176.614 176.000 0.039 0.000 0.941 65 Q CA -0.672 55.147 55.803 0.026 0.000 0.912 65 Q CB 0.407 29.156 28.738 0.019 0.000 1.192 65 Q HN 0.447 nan 8.270 nan 0.000 0.410 66 R N 4.305 124.827 120.500 0.037 0.000 2.421 66 R HA 0.045 4.385 4.340 0.000 0.000 0.305 66 R C 0.540 176.881 176.300 0.069 0.000 1.039 66 R CA 0.118 56.256 56.100 0.064 0.000 1.003 66 R CB 0.417 30.750 30.300 0.055 0.000 0.959 66 R HN 0.726 nan 8.270 nan 0.000 0.427 67 L N 2.907 124.191 121.223 0.102 0.000 2.513 67 L HA 0.163 4.503 4.340 0.000 0.000 0.222 67 L C -0.016 176.968 176.870 0.191 0.000 1.096 67 L CA 0.245 55.152 54.840 0.111 0.000 0.857 67 L CB 0.157 42.274 42.059 0.096 0.000 1.026 67 L HN 0.552 nan 8.230 nan 0.000 0.469 68 Y N -0.240 120.093 120.300 0.056 0.000 2.480 68 Y HA 0.521 5.071 4.550 0.000 0.000 0.329 68 Y C -1.214 174.758 175.900 0.120 0.000 1.127 68 Y CA -1.098 57.042 58.100 0.066 0.000 1.037 68 Y CB 1.170 39.654 38.460 0.039 0.000 1.320 68 Y HN -0.103 nan 8.280 nan 0.000 0.446 69 H N 4.271 123.017 119.070 -0.539 0.000 3.064 69 H HA 0.310 4.867 4.556 0.000 0.000 0.352 69 H C 0.146 175.145 175.328 -0.549 0.000 1.260 69 H CA 0.144 55.993 56.048 -0.332 0.000 1.160 69 H CB 2.236 31.890 29.762 -0.179 0.000 1.879 69 H HN 0.698 nan 8.280 nan 0.000 0.544 70 V N 1.106 120.773 119.914 -0.411 0.000 2.594 70 V HA -0.003 4.117 4.120 0.000 0.000 0.253 70 V C 0.386 176.453 176.094 -0.044 0.000 1.069 70 V CA 1.374 63.550 62.300 -0.207 0.000 1.082 70 V CB -0.580 31.168 31.823 -0.124 0.000 0.680 70 V HN 0.492 nan 8.190 nan 0.000 0.469 71 N N 1.501 120.325 118.700 0.206 0.000 2.485 71 N HA 0.345 5.085 4.740 0.000 0.000 0.243 71 N C -2.200 173.296 175.510 -0.024 0.000 0.987 71 N CA -1.449 51.641 53.050 0.067 0.000 0.940 71 N CB 1.797 40.310 38.487 0.043 0.000 1.122 71 N HN 0.145 nan 8.380 nan 0.000 0.509 72 P HA -0.204 nan 4.420 nan 0.000 0.217 72 P C 0.373 177.620 177.300 -0.089 0.000 1.148 72 P CA 1.160 64.208 63.100 -0.088 0.000 0.834 72 P CB 0.259 31.919 31.700 -0.067 0.000 0.783 73 D N -0.904 119.442 120.400 -0.091 0.000 2.351 73 D HA -0.124 4.516 4.640 0.000 0.000 0.216 73 D C 1.457 177.673 176.300 -0.140 0.000 0.968 73 D CA 0.858 54.799 54.000 -0.097 0.000 0.899 73 D CB -0.177 40.572 40.800 -0.085 0.000 0.907 73 D HN 0.288 nan 8.370 nan 0.000 0.514 74 E N 0.123 120.192 120.200 -0.218 0.000 2.447 74 E HA 0.103 4.453 4.350 0.000 0.000 0.195 74 E C 1.001 177.489 176.600 -0.188 0.000 1.028 74 E CA -0.174 56.038 56.400 -0.313 0.000 0.876 74 E CB 0.772 29.998 29.700 -0.790 0.000 0.885 74 E HN 0.383 nan 8.360 nan 0.000 0.500 75 I N 0.773 121.275 120.570 -0.113 0.000 2.648 75 I HA 0.044 4.214 4.170 0.000 0.000 0.284 75 I C 1.483 177.577 176.117 -0.039 0.000 1.153 75 I CA 0.858 62.128 61.300 -0.049 0.000 1.426 75 I CB 0.625 38.603 38.000 -0.036 0.000 1.381 75 I HN 0.213 nan 8.210 nan 0.000 0.571 76 G N 4.736 113.526 108.800 -0.017 0.000 2.217 76 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 76 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 76 G C 0.274 175.161 174.900 -0.022 0.000 0.990 76 G CA -0.297 44.794 45.100 -0.014 0.000 0.627 76 G HN 0.571 nan 8.290 nan 0.000 0.522 77 K N 0.503 120.880 120.400 -0.038 0.000 2.106 77 K HA 0.630 4.950 4.320 0.000 0.000 0.246 77 K C 0.152 176.736 176.600 -0.028 0.000 0.987 77 K CA -0.111 56.151 56.287 -0.042 0.000 0.904 77 K CB 1.620 34.077 32.500 -0.072 0.000 1.071 77 K HN 0.128 nan 8.250 nan 0.000 0.453 78 S N 1.140 116.828 115.700 -0.020 0.000 2.562 78 S HA 0.255 4.725 4.470 0.000 0.000 0.275 78 S C -0.050 174.548 174.600 -0.003 0.000 1.281 78 S CA -0.674 57.523 58.200 -0.004 0.000 1.045 78 S CB 0.336 63.536 63.200 0.001 0.000 0.962 78 S HN 0.408 nan 8.310 nan 0.000 0.503 79 M N 4.167 123.778 119.600 0.018 0.000 2.341 79 M HA 0.167 4.647 4.480 0.000 0.000 0.336 79 M C 0.605 176.922 176.300 0.028 0.000 1.489 79 M CA 0.314 55.632 55.300 0.030 0.000 1.278 79 M CB 0.315 32.948 32.600 0.056 0.000 1.657 79 M HN 0.716 nan 8.290 nan 0.000 0.455 80 E N 1.790 122.001 120.200 0.017 0.000 2.501 80 E HA 0.098 4.448 4.350 0.000 0.000 0.200 80 E C 1.658 178.274 176.600 0.026 0.000 1.016 80 E CA -0.198 56.213 56.400 0.018 0.000 0.921 80 E CB 0.469 30.172 29.700 0.006 0.000 1.034 80 E HN 1.001 nan 8.360 nan 0.000 0.468 81 G N 0.979 109.801 108.800 0.037 0.000 2.471 81 G HA2 -0.109 3.851 3.960 0.000 0.000 0.219 81 G HA3 -0.109 3.851 3.960 0.000 0.000 0.219 81 G C 1.290 176.220 174.900 0.051 0.000 1.125 81 G CA 0.562 45.689 45.100 0.046 0.000 0.775 81 G HN 0.431 nan 8.290 nan 0.000 0.548 82 G N 0.603 109.435 108.800 0.053 0.000 2.176 82 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 82 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 82 G C 0.664 175.602 174.900 0.063 0.000 0.979 82 G CA 0.828 45.958 45.100 0.049 0.000 0.641 82 G HN 0.805 nan 8.290 nan 0.000 0.530 83 D N -0.320 120.137 120.400 0.095 0.000 2.501 83 D HA 0.408 5.048 4.640 0.000 0.000 0.226 83 D C 1.195 177.629 176.300 0.224 0.000 1.198 83 D CA 0.509 54.591 54.000 0.138 0.000 0.830 83 D CB -0.020 40.877 40.800 0.163 0.000 1.014 83 D HN 0.156 nan 8.370 nan 0.000 0.496 84 S N -0.001 115.801 115.700 0.171 0.000 2.540 84 S HA 0.037 4.507 4.470 0.000 0.000 0.222 84 S C 0.969 175.674 174.600 0.176 0.000 1.008 84 S CA -0.279 58.041 58.200 0.200 0.000 0.939 84 S CB 0.507 63.784 63.200 0.128 0.000 0.865 84 S HN 0.073 nan 8.310 nan 0.000 0.499 85 D N 2.389 122.857 120.400 0.112 0.000 2.123 85 D HA -0.095 4.545 4.640 0.000 0.000 0.196 85 D C 1.887 178.230 176.300 0.072 0.000 0.992 85 D CA 1.037 55.080 54.000 0.071 0.000 0.833 85 D CB -0.052 40.767 40.800 0.032 0.000 0.954 85 D HN 0.202 nan 8.370 nan 0.000 0.455 86 E N 0.188 120.414 120.200 0.044 0.000 2.204 86 E HA -0.067 4.283 4.350 0.000 0.000 0.194 86 E C 1.939 178.649 176.600 0.183 0.000 0.989 86 E CA 0.753 57.160 56.400 0.013 0.000 0.824 86 E CB -0.218 29.318 29.700 -0.273 0.000 0.756 86 E HN 0.285 nan 8.360 nan 0.000 0.477 87 A N 0.783 123.808 122.820 0.342 0.000 1.878 87 A HA -0.002 4.318 4.320 0.000 0.000 0.213 87 A C 2.342 180.005 177.584 0.131 0.000 1.192 87 A CA 0.565 52.756 52.037 0.258 0.000 0.619 87 A CB -0.589 18.526 19.000 0.191 0.000 0.837 87 A HN 0.161 nan 8.150 nan 0.000 0.446 88 L N -0.614 120.677 121.223 0.114 0.000 2.093 88 L HA -0.122 4.219 4.340 0.000 0.000 0.208 88 L C 2.301 179.206 176.870 0.058 0.000 1.085 88 L CA 1.199 56.083 54.840 0.074 0.000 0.755 88 L CB -0.338 41.761 42.059 0.067 0.000 0.904 88 L HN 0.389 nan 8.230 nan 0.000 0.435 89 I N -1.146 119.459 120.570 0.057 0.000 2.810 89 I HA -0.067 4.103 4.170 0.000 0.000 0.262 89 I C 1.337 177.477 176.117 0.038 0.000 1.131 89 I CA 0.547 61.871 61.300 0.040 0.000 1.453 89 I CB -0.003 38.015 38.000 0.030 0.000 1.161 89 I HN 0.203 nan 8.210 nan 0.000 0.444 90 N N 1.074 119.802 118.700 0.046 0.000 2.203 90 N HA 0.237 4.977 4.740 0.000 0.000 0.207 90 N C 0.772 176.315 175.510 0.056 0.000 1.130 90 N CA 0.679 53.754 53.050 0.041 0.000 0.861 90 N CB 1.035 39.536 38.487 0.024 0.000 1.005 90 N HN 0.213 nan 8.380 nan 0.000 0.507 91 A N 0.477 123.340 122.820 0.071 0.000 2.832 91 A HA -0.228 4.092 4.320 0.000 0.000 0.280 91 A C 0.140 177.781 177.584 0.094 0.000 1.464 91 A CA 1.092 53.172 52.037 0.072 0.000 0.804 91 A CB -1.609 17.419 19.000 0.047 0.000 1.020 91 A HN 0.090 nan 8.150 nan 0.000 0.563 92 K N 0.289 120.779 120.400 0.149 0.000 2.118 92 K HA 0.639 4.959 4.320 0.000 0.000 0.264 92 K C 0.069 176.838 176.600 0.281 0.000 1.000 92 K CA -0.169 56.241 56.287 0.204 0.000 0.929 92 K CB 1.268 33.890 32.500 0.203 0.000 1.021 92 K HN 0.325 nan 8.250 nan 0.000 0.463 93 S N 1.353 117.185 115.700 0.220 0.000 2.473 93 S HA 0.691 5.161 4.470 0.000 0.000 0.307 93 S C -1.109 173.588 174.600 0.161 0.000 1.094 93 S CA -0.764 57.469 58.200 0.057 0.000 1.070 93 S CB 0.531 63.735 63.200 0.006 0.000 1.019 93 S HN 0.561 nan 8.310 nan 0.000 0.480 94 Y N -1.127 119.185 120.300 0.019 0.000 2.779 94 Y HA 0.697 5.247 4.550 0.000 0.000 0.340 94 Y C -1.488 174.424 175.900 0.020 0.000 1.252 94 Y CA -1.468 56.644 58.100 0.020 0.000 1.072 94 Y CB 0.269 38.745 38.460 0.026 0.000 1.343 94 Y HN 0.270 nan 8.280 nan 0.000 0.450 95 V N 2.531 122.566 119.914 0.202 0.000 2.472 95 V HA 0.742 4.862 4.120 0.000 0.000 0.290 95 V C -0.179 176.064 176.094 0.247 0.000 1.037 95 V CA 0.107 62.482 62.300 0.126 0.000 0.908 95 V CB 1.147 33.011 31.823 0.069 0.000 0.985 95 V HN 0.984 nan 8.190 nan 0.000 0.454 96 S N 3.688 119.510 115.700 0.203 0.000 2.627 96 S HA 0.832 5.302 4.470 0.000 0.000 0.283 96 S C -1.116 173.576 174.600 0.152 0.000 1.127 96 S CA -0.805 57.526 58.200 0.219 0.000 0.863 96 S CB 2.090 65.477 63.200 0.313 0.000 1.121 96 S HN 0.760 nan 8.310 nan 0.000 0.479 97 V N 1.133 121.130 119.914 0.138 0.000 2.638 97 V HA 0.881 5.001 4.120 0.000 0.000 0.306 97 V C -0.850 175.315 176.094 0.118 0.000 1.052 97 V CA -0.424 61.951 62.300 0.126 0.000 0.885 97 V CB 1.622 33.515 31.823 0.117 0.000 0.999 97 V HN 1.108 nan 8.190 nan 0.000 0.424 98 R N 4.076 124.650 120.500 0.122 0.000 2.664 98 R HA 0.368 4.708 4.340 0.000 0.000 0.266 98 R C -1.559 174.801 176.300 0.101 0.000 1.046 98 R CA -0.850 55.312 56.100 0.103 0.000 0.885 98 R CB 1.850 32.211 30.300 0.102 0.000 1.254 98 R HN 0.739 nan 8.270 nan 0.000 0.465 99 K N 1.842 122.287 120.400 0.076 0.000 2.206 99 K HA 0.314 4.634 4.320 0.000 0.000 0.268 99 K C -0.172 176.455 176.600 0.045 0.000 1.111 99 K CA -0.208 56.117 56.287 0.063 0.000 0.955 99 K CB 0.781 33.311 32.500 0.051 0.000 1.406 99 K HN 0.692 nan 8.250 nan 0.000 0.427 100 G N 0.637 109.461 108.800 0.039 0.000 2.543 100 G HA2 -0.007 3.953 3.960 0.000 0.000 0.267 100 G HA3 -0.007 3.953 3.960 0.000 0.000 0.267 100 G C 0.861 175.754 174.900 -0.012 0.000 1.406 100 G CA -0.123 44.982 45.100 0.008 0.000 1.048 100 G HN 0.605 nan 8.290 nan 0.000 0.548 101 S N -1.034 114.646 115.700 -0.033 0.000 2.419 101 S HA -0.088 4.382 4.470 0.000 0.000 0.235 101 S C 1.961 176.542 174.600 -0.031 0.000 1.019 101 S CA 1.170 59.349 58.200 -0.036 0.000 0.982 101 S CB -0.336 62.830 63.200 -0.057 0.000 0.789 101 S HN 0.331 nan 8.310 nan 0.000 0.490 102 L N 1.403 122.589 121.223 -0.060 0.000 2.611 102 L HA 0.396 4.736 4.340 0.000 0.000 0.229 102 L C 1.235 178.116 176.870 0.019 0.000 1.137 102 L CA 0.136 54.949 54.840 -0.045 0.000 0.901 102 L CB -0.837 41.127 42.059 -0.157 0.000 1.098 102 L HN 0.648 nan 8.230 nan 0.000 0.456 103 G N -0.340 108.476 108.800 0.027 0.000 2.619 103 G HA2 -0.197 3.764 3.960 0.000 0.000 0.686 103 G HA3 -0.197 3.764 3.960 0.000 0.000 0.686 103 G C -0.403 174.545 174.900 0.080 0.000 1.256 103 G CA -0.458 44.673 45.100 0.051 0.000 0.826 103 G HN -0.024 nan 8.290 nan 0.000 0.619 104 S N -0.044 115.701 115.700 0.075 0.000 2.546 104 S HA 0.518 4.988 4.470 0.000 0.000 0.290 104 S C 0.776 175.444 174.600 0.112 0.000 1.262 104 S CA 1.019 59.273 58.200 0.090 0.000 1.083 104 S CB -0.585 62.662 63.200 0.080 0.000 0.859 104 S HN 2.159 nan 8.310 nan 0.000 0.495 105 S N 5.209 120.995 115.700 0.143 0.000 2.564 105 S HA 0.586 5.056 4.470 0.000 0.000 0.274 105 S C -0.848 173.841 174.600 0.149 0.000 1.124 105 S CA -1.094 57.205 58.200 0.164 0.000 0.869 105 S CB 0.971 64.342 63.200 0.285 0.000 1.105 105 S HN 0.628 nan 8.310 nan 0.000 0.472 106 L N 1.787 123.082 121.223 0.121 0.000 2.305 106 L HA 0.561 4.901 4.340 0.000 0.000 0.281 106 L C -0.281 176.643 176.870 0.090 0.000 1.085 106 L CA -0.526 54.377 54.840 0.104 0.000 0.813 106 L CB 1.063 43.164 42.059 0.069 0.000 1.157 106 L HN 0.723 nan 8.230 nan 0.000 0.436 107 R N 1.925 122.474 120.500 0.083 0.000 2.637 107 R HA 0.570 4.910 4.340 0.000 0.000 0.291 107 R C -0.196 176.101 176.300 -0.006 0.000 0.963 107 R CA -0.514 55.612 56.100 0.044 0.000 0.901 107 R CB 1.827 32.183 30.300 0.092 0.000 1.160 107 R HN 0.660 nan 8.270 nan 0.000 0.457 108 G N 2.153 110.925 108.800 -0.046 0.000 2.368 108 G HA2 0.456 4.416 3.960 0.000 0.000 0.320 108 G HA3 0.456 4.416 3.960 0.000 0.000 0.320 108 G C -0.799 174.001 174.900 -0.166 0.000 1.158 108 G CA -0.577 44.464 45.100 -0.099 0.000 0.912 108 G HN 0.289 nan 8.290 nan 0.000 0.456 109 K N 1.103 121.296 120.400 -0.345 0.000 2.316 109 K HA 0.706 5.026 4.320 0.000 0.000 0.251 109 K C -1.036 175.336 176.600 -0.379 0.000 0.934 109 K CA -0.791 55.254 56.287 -0.403 0.000 0.802 109 K CB 2.402 34.512 32.500 -0.650 0.000 1.171 109 K HN 0.450 nan 8.250 nan 0.000 0.426 110 S N 2.151 117.733 115.700 -0.196 0.000 2.533 110 S HA 0.489 4.959 4.470 0.000 0.000 0.271 110 S C -2.872 171.700 174.600 -0.048 0.000 1.143 110 S CA -1.304 56.830 58.200 -0.110 0.000 0.891 110 S CB 1.621 64.776 63.200 -0.074 0.000 1.105 110 S HN 0.347 nan 8.310 nan 0.000 0.468 111 P HA 0.384 nan 4.420 nan 0.000 0.274 111 P C -0.866 176.436 177.300 0.004 0.000 1.237 111 P CA -0.421 62.687 63.100 0.013 0.000 0.793 111 P CB 0.526 32.246 31.700 0.033 0.000 0.977 112 I N 1.955 122.530 120.570 0.008 0.000 2.336 112 I HA 0.270 4.440 4.170 0.000 0.000 0.292 112 I C 0.670 176.792 176.117 0.009 0.000 0.991 112 I CA -0.327 60.975 61.300 0.004 0.000 1.227 112 I CB 0.904 38.906 38.000 0.003 0.000 1.366 112 I HN 0.248 nan 8.210 nan 0.000 0.466 113 Q N 4.143 123.946 119.800 0.006 0.000 2.377 113 Q HA 0.308 4.648 4.340 0.000 0.000 0.271 113 Q C -1.083 174.920 176.000 0.006 0.000 1.077 113 Q CA -1.024 54.785 55.803 0.009 0.000 0.820 113 Q CB 2.599 31.343 28.738 0.010 0.000 1.347 113 Q HN 0.652 nan 8.270 nan 0.000 0.444 114 D N 0.247 120.651 120.400 0.007 0.000 2.447 114 D HA 0.240 4.880 4.640 0.000 0.000 0.265 114 D C 0.670 176.972 176.300 0.004 0.000 1.250 114 D CA -0.216 53.786 54.000 0.005 0.000 1.046 114 D CB 0.395 41.199 40.800 0.006 0.000 1.095 114 D HN 0.515 nan 8.370 nan 0.000 0.555 115 A N -0.715 122.106 122.820 0.003 0.000 2.024 115 A HA -0.151 4.170 4.320 0.000 0.000 0.220 115 A C 2.009 179.595 177.584 0.004 0.000 1.164 115 A CA 2.499 54.538 52.037 0.003 0.000 0.643 115 A CB -1.477 17.524 19.000 0.002 0.000 0.806 115 A HN 0.753 nan 8.150 nan 0.000 0.451 116 T N -4.838 109.719 114.554 0.005 0.000 3.088 116 T HA 0.385 4.735 4.350 0.000 0.000 0.259 116 T C 1.446 176.150 174.700 0.008 0.000 1.122 116 T CA 1.125 63.228 62.100 0.006 0.000 1.095 116 T CB 0.130 69.002 68.868 0.006 0.000 0.930 116 T HN 1.679 nan 8.240 nan 0.000 0.508 117 G N 1.283 110.088 108.800 0.008 0.000 2.176 117 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 117 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 117 G C -0.015 174.892 174.900 0.013 0.000 0.986 117 G CA 0.033 45.139 45.100 0.010 0.000 0.643 117 G HN 0.818 nan 8.290 nan 0.000 0.522 118 K N 1.177 121.585 120.400 0.012 0.000 2.412 118 K HA 0.422 4.742 4.320 0.000 0.000 0.281 118 K C 0.666 177.276 176.600 0.016 0.000 1.027 118 K CA -0.339 55.956 56.287 0.014 0.000 0.989 118 K CB 0.551 33.059 32.500 0.012 0.000 0.935 118 K HN 0.039 nan 8.250 nan 0.000 0.475 119 V N 7.303 127.228 119.914 0.020 0.000 2.521 119 V HA 0.013 4.133 4.120 0.000 0.000 0.286 119 V C 1.088 177.194 176.094 0.021 0.000 1.034 119 V CA 0.175 62.489 62.300 0.023 0.000 1.045 119 V CB 0.464 32.306 31.823 0.031 0.000 0.974 119 V HN 0.796 nan 8.190 nan 0.000 0.480 120 I N 1.710 122.291 120.570 0.019 0.000 4.154 120 I HA 0.742 4.913 4.170 0.000 0.000 0.334 120 I C 0.649 176.779 176.117 0.021 0.000 1.371 120 I CA 0.209 61.520 61.300 0.018 0.000 1.110 120 I CB 0.531 38.539 38.000 0.014 0.000 1.085 120 I HN 0.666 nan 8.210 nan 0.000 0.398 121 G N 1.470 110.285 108.800 0.024 0.000 2.325 121 G HA2 0.475 4.435 3.960 0.000 0.000 0.295 121 G HA3 0.475 4.435 3.960 0.000 0.000 0.295 121 G C -2.111 172.806 174.900 0.028 0.000 1.274 121 G CA -0.372 44.745 45.100 0.028 0.000 0.857 121 G HN 0.165 nan 8.290 nan 0.000 0.499 122 I N -0.691 119.897 120.570 0.030 0.000 2.841 122 I HA 0.653 4.824 4.170 0.000 0.000 0.298 122 I C -1.375 174.753 176.117 0.019 0.000 1.304 122 I CA -1.012 60.302 61.300 0.023 0.000 1.019 122 I CB 2.198 40.220 38.000 0.038 0.000 1.282 122 I HN 0.466 nan 8.210 nan 0.000 0.432 123 V N 5.036 124.948 119.914 -0.004 0.000 2.495 123 V HA 0.537 4.657 4.120 0.000 0.000 0.298 123 V C -0.352 175.733 176.094 -0.015 0.000 1.031 123 V CA -0.469 61.828 62.300 -0.005 0.000 0.871 123 V CB 1.763 33.570 31.823 -0.028 0.000 0.988 123 V HN 0.698 nan 8.190 nan 0.000 0.432 124 S N 3.825 119.540 115.700 0.024 0.000 2.605 124 S HA 0.691 5.161 4.470 0.000 0.000 0.308 124 S C -1.010 173.599 174.600 0.014 0.000 1.113 124 S CA -0.432 57.787 58.200 0.032 0.000 1.049 124 S CB 1.376 64.648 63.200 0.121 0.000 1.001 124 S HN 0.468 nan 8.310 nan 0.000 0.480 125 V N 4.763 124.635 119.914 -0.071 0.000 2.347 125 V HA 0.754 4.874 4.120 0.000 0.000 0.280 125 V C 0.822 176.735 176.094 -0.302 0.000 1.021 125 V CA -0.303 61.892 62.300 -0.175 0.000 0.847 125 V CB 1.232 33.002 31.823 -0.089 0.000 0.990 125 V HN 0.943 nan 8.190 nan 0.000 0.444 126 G N 3.389 111.686 108.800 -0.838 0.000 2.482 126 G HA2 0.661 4.621 3.960 0.000 0.000 0.317 126 G HA3 0.661 4.621 3.960 0.000 0.000 0.317 126 G C -1.879 172.545 174.900 -0.794 0.000 1.241 126 G CA -0.429 44.085 45.100 -0.977 0.000 0.967 126 G HN 0.454 nan 8.290 nan 0.000 0.482 127 Y N 0.858 120.944 120.300 -0.356 0.000 2.338 127 Y HA 0.373 4.924 4.550 0.000 0.000 0.328 127 Y C 0.947 176.792 175.900 -0.092 0.000 0.965 127 Y CA -0.889 57.089 58.100 -0.203 0.000 1.208 127 Y CB 1.870 40.235 38.460 -0.159 0.000 1.132 127 Y HN 0.647 nan 8.280 nan 0.000 0.469 128 T N 0.490 115.087 114.554 0.072 0.000 2.870 128 T HA 0.227 4.577 4.350 0.000 0.000 0.300 128 T C 1.349 176.068 174.700 0.032 0.000 0.989 128 T CA -0.299 61.856 62.100 0.093 0.000 1.139 128 T CB 0.632 69.556 68.868 0.094 0.000 0.920 128 T HN 0.649 nan 8.240 nan 0.000 0.537 129 I N 1.538 122.116 120.570 0.015 0.000 2.226 129 I HA -0.125 4.045 4.170 0.000 0.000 0.245 129 I C 2.853 178.954 176.117 -0.027 0.000 1.100 129 I CA 1.397 62.657 61.300 -0.066 0.000 1.374 129 I CB -0.321 37.657 38.000 -0.036 0.000 1.057 129 I HN 0.811 nan 8.210 nan 0.000 0.413 130 E N 1.595 121.810 120.200 0.024 0.000 2.204 130 E HA -0.257 4.093 4.350 0.000 0.000 0.194 130 E C 1.690 178.296 176.600 0.010 0.000 0.989 130 E CA 1.402 57.831 56.400 0.048 0.000 0.824 130 E CB -0.113 29.617 29.700 0.049 0.000 0.756 130 E HN 0.591 nan 8.360 nan 0.000 0.477 131 Q N 0.299 120.087 119.800 -0.020 0.000 2.444 131 Q HA 0.211 4.551 4.340 0.000 0.000 0.206 131 Q C 0.312 176.242 176.000 -0.116 0.000 0.948 131 Q CA -0.227 55.547 55.803 -0.048 0.000 0.946 131 Q CB 0.282 29.006 28.738 -0.023 0.000 1.027 131 Q HN 0.262 nan 8.270 nan 0.000 0.513 132 L N 2.103 123.206 121.223 -0.201 0.000 2.453 132 L HA 0.031 4.371 4.340 0.000 0.000 0.272 132 L C 0.440 176.989 176.870 -0.534 0.000 1.182 132 L CA 0.023 54.667 54.840 -0.325 0.000 0.858 132 L CB 0.443 42.267 42.059 -0.392 0.000 1.120 132 L HN 0.093 nan 8.230 nan 0.000 0.474 133 E N 3.552 123.519 120.200 -0.388 0.000 2.052 133 E HA 0.167 4.517 4.350 0.000 0.000 0.283 133 E C -0.310 175.974 176.600 -0.527 0.000 1.071 133 E CA -0.366 55.814 56.400 -0.367 0.000 0.851 133 E CB 0.431 29.998 29.700 -0.222 0.000 1.066 133 E HN 0.369 nan 8.360 nan 0.000 0.396 134 H N 2.066 121.006 119.070 -0.217 0.000 2.745 134 H HA 0.156 4.712 4.556 0.000 0.000 0.373 134 H C 0.694 175.787 175.328 -0.390 0.000 1.226 134 H CA 0.379 56.282 56.048 -0.242 0.000 1.435 134 H CB 0.818 30.540 29.762 -0.067 0.000 1.461 134 H HN 0.471 nan 8.280 nan 0.000 0.616 135 H N 0.000 119.170 119.070 0.167 0.000 2.539 135 H HA 0.000 4.556 4.556 0.000 0.000 0.296 135 H CA 0.000 56.103 56.048 0.092 0.000 1.023 135 H CB 0.000 29.803 29.762 0.069 0.000 1.292 135 H HN 0.000 nan 8.280 nan 0.000 0.496