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 2gpy_1_A DATA FIRST_RESID 5 DATA SEQUENCE EERLKHYLEK QIPARDQYIE QXEREAHEQQ VPIXDLLGXE SLLHLLKXAA DATA SEQUENCE PARILEIGTA IGYSAIRXAQ ALPEATIVSI ERDERRYEEA HKHVKALGLE DATA SEQUENCE SRIELLFGDA LQLGEKLELY PLFDVLFIDA AKGQYRRFFD XYSPXVRPGG DATA SEQUENCE LILSDNVLFX XXXXXXXXXX XXXXXXXXXX XXXXQWLLEH PQYDTRIFPV DATA SEQUENCE GDGIAISIKR 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 0.000 176.631 176.600 0.052 0.000 1.382 5 E CA 0.000 56.423 56.400 0.038 0.000 0.976 5 E CB 0.000 29.718 29.700 0.030 0.000 0.812 6 E N 1.226 121.453 120.200 0.044 0.000 2.130 6 E HA -0.167 4.182 4.350 -0.003 0.000 0.196 6 E C 1.607 178.256 176.600 0.082 0.000 0.998 6 E CA 1.875 58.308 56.400 0.056 0.000 0.806 6 E CB 0.110 29.828 29.700 0.031 0.000 0.738 6 E HN 0.383 nan 8.360 nan 0.000 0.459 7 R N -0.473 120.062 120.500 0.058 0.000 2.082 7 R HA -0.162 4.176 4.340 -0.003 0.000 0.234 7 R C 2.322 178.708 176.300 0.144 0.000 1.136 7 R CA 1.432 57.577 56.100 0.074 0.000 0.935 7 R CB -0.651 29.666 30.300 0.029 0.000 0.842 7 R HN 0.167 nan 8.270 nan 0.000 0.430 8 L N 2.067 123.357 121.223 0.113 0.000 2.042 8 L HA -0.224 4.115 4.340 -0.003 0.000 0.210 8 L C 2.208 179.189 176.870 0.185 0.000 1.076 8 L CA 1.984 56.914 54.840 0.149 0.000 0.749 8 L CB -0.522 41.597 42.059 0.100 0.000 0.893 8 L HN 0.146 nan 8.230 nan 0.000 0.432 9 K N -2.065 118.417 120.400 0.138 0.000 2.097 9 K HA -0.265 4.054 4.320 -0.003 0.000 0.205 9 K C 2.174 178.848 176.600 0.123 0.000 1.050 9 K CA 1.843 58.196 56.287 0.110 0.000 0.938 9 K CB -0.825 31.724 32.500 0.083 0.000 0.718 9 K HN 0.473 nan 8.250 nan 0.000 0.442 10 H N -0.445 118.667 119.070 0.070 0.000 2.319 10 H HA -0.218 4.336 4.556 -0.003 0.000 0.299 10 H C 1.955 177.334 175.328 0.086 0.000 1.092 10 H CA 2.212 58.299 56.048 0.064 0.000 1.302 10 H CB -0.377 29.424 29.762 0.064 0.000 1.373 10 H HN 0.388 nan 8.280 nan 0.000 0.497 11 Y N 0.690 121.018 120.300 0.048 0.000 2.097 11 Y HA -0.198 4.350 4.550 -0.003 0.000 0.282 11 Y C 2.202 178.069 175.900 -0.054 0.000 1.152 11 Y CA 1.980 60.072 58.100 -0.014 0.000 1.136 11 Y CB -0.519 37.965 38.460 0.040 0.000 0.975 11 Y HN 0.253 nan 8.280 nan 0.000 0.498 12 L N -0.204 120.952 121.223 -0.111 0.000 2.141 12 L HA -0.154 4.184 4.340 -0.003 0.000 0.209 12 L C 2.223 178.978 176.870 -0.191 0.000 1.094 12 L CA 1.503 56.220 54.840 -0.204 0.000 0.763 12 L CB -0.516 41.526 42.059 -0.028 0.000 0.908 12 L HN 0.258 nan 8.230 nan 0.000 0.437 13 E N 0.175 120.294 120.200 -0.135 0.000 2.274 13 E HA -0.156 4.192 4.350 -0.003 0.000 0.194 13 E C 1.987 178.484 176.600 -0.171 0.000 0.996 13 E CA 0.443 56.768 56.400 -0.124 0.000 0.840 13 E CB 0.144 29.800 29.700 -0.073 0.000 0.772 13 E HN 0.406 nan 8.360 nan 0.000 0.491 14 K N 0.555 120.805 120.400 -0.249 0.000 2.152 14 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 14 K C 1.854 178.336 176.600 -0.197 0.000 1.048 14 K CA 0.929 57.071 56.287 -0.242 0.000 0.933 14 K CB 0.091 32.421 32.500 -0.283 0.000 0.721 14 K HN 0.042 nan 8.250 nan 0.000 0.447 15 Q N 0.298 119.960 119.800 -0.230 0.000 2.472 15 Q HA 0.062 4.400 4.340 -0.003 0.000 0.208 15 Q C 0.460 176.378 176.000 -0.138 0.000 0.958 15 Q CA 0.540 56.222 55.803 -0.201 0.000 0.932 15 Q CB -0.030 28.554 28.738 -0.257 0.000 1.007 15 Q HN 0.382 nan 8.270 nan 0.000 0.508 16 I N 3.701 124.201 120.570 -0.117 0.000 2.363 16 I HA 0.103 4.272 4.170 -0.003 0.000 0.292 16 I C -1.891 174.189 176.117 -0.063 0.000 1.075 16 I CA -1.737 59.515 61.300 -0.080 0.000 1.333 16 I CB 0.383 38.345 38.000 -0.062 0.000 1.415 16 I HN -0.116 nan 8.210 nan 0.000 0.502 17 P HA 0.258 nan 4.420 nan 0.000 0.274 17 P C -0.456 176.828 177.300 -0.028 0.000 1.246 17 P CA -0.574 62.502 63.100 -0.040 0.000 0.795 17 P CB 0.616 32.295 31.700 -0.035 0.000 1.006 18 A N 1.874 124.680 122.820 -0.023 0.000 2.498 18 A HA 0.244 4.562 4.320 -0.003 0.000 0.239 18 A C 0.386 177.965 177.584 -0.008 0.000 1.068 18 A CA 0.072 52.101 52.037 -0.014 0.000 0.766 18 A CB -0.262 18.730 19.000 -0.014 0.000 1.003 18 A HN 0.427 nan 8.150 nan 0.000 0.497 19 R N 1.003 121.505 120.500 0.003 0.000 2.543 19 R HA 0.242 4.581 4.340 -0.003 0.000 0.268 19 R C 0.342 176.650 176.300 0.013 0.000 1.067 19 R CA -0.644 55.462 56.100 0.009 0.000 1.142 19 R CB 0.322 30.640 30.300 0.030 0.000 1.110 19 R HN 0.849 nan 8.270 nan 0.000 0.549 20 D N 1.457 121.868 120.400 0.017 0.000 2.703 20 D HA -0.153 4.485 4.640 -0.003 0.000 0.225 20 D C 0.456 176.787 176.300 0.052 0.000 1.119 20 D CA 0.468 54.489 54.000 0.035 0.000 0.845 20 D CB 0.858 41.686 40.800 0.046 0.000 1.182 20 D HN 0.364 nan 8.370 nan 0.000 0.493 21 Q N 3.234 123.064 119.800 0.050 0.000 2.173 21 Q HA -0.262 4.076 4.340 -0.003 0.000 0.208 21 Q C 1.694 177.727 176.000 0.053 0.000 0.989 21 Q CA 1.513 57.341 55.803 0.042 0.000 0.872 21 Q CB -0.379 28.383 28.738 0.040 0.000 0.909 21 Q HN 0.732 nan 8.270 nan 0.000 0.420 22 Y N 0.807 121.093 120.300 -0.024 0.000 2.242 22 Y HA -0.132 4.417 4.550 -0.002 0.000 0.291 22 Y C 2.100 177.971 175.900 -0.048 0.000 1.137 22 Y CA 1.034 59.114 58.100 -0.033 0.000 1.181 22 Y CB -0.093 38.347 38.460 -0.033 0.000 0.989 22 Y HN -0.010 nan 8.280 nan 0.000 0.527 23 I N -0.080 120.563 120.570 0.122 0.000 2.315 23 I HA -0.255 3.914 4.170 -0.003 0.000 0.248 23 I C 2.069 178.212 176.117 0.044 0.000 1.117 23 I CA 1.483 62.833 61.300 0.083 0.000 1.404 23 I CB -0.364 37.688 38.000 0.088 0.000 1.071 23 I HN 0.273 nan 8.210 nan 0.000 0.419 24 E N 0.313 120.520 120.200 0.011 0.000 2.150 24 E HA -0.213 4.135 4.350 -0.003 0.000 0.193 24 E C 1.285 177.837 176.600 -0.080 0.000 0.985 24 E CA 0.501 56.890 56.400 -0.020 0.000 0.814 24 E CB -0.047 29.644 29.700 -0.016 0.000 0.752 24 E HN 0.363 nan 8.360 nan 0.000 0.466 28 R N 1.552 121.989 120.500 -0.105 0.000 2.075 28 R HA -0.061 4.277 4.340 -0.003 0.000 0.232 28 R C 2.174 178.458 176.300 -0.027 0.000 1.126 28 R CA 1.530 57.591 56.100 -0.065 0.000 0.963 28 R CB -0.069 30.187 30.300 -0.074 0.000 0.858 28 R HN 0.172 nan 8.270 nan 0.000 0.435 29 E N 1.027 121.194 120.200 -0.054 0.000 2.085 29 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 29 E C 1.938 178.532 176.600 -0.011 0.000 0.994 29 E CA 1.285 57.669 56.400 -0.026 0.000 0.801 29 E CB -0.021 29.661 29.700 -0.030 0.000 0.743 29 E HN 0.350 nan 8.360 nan 0.000 0.453 30 A N 1.005 123.803 122.820 -0.037 0.000 1.902 30 A HA -0.225 4.093 4.320 -0.003 0.000 0.217 30 A C 2.187 179.756 177.584 -0.025 0.000 1.181 30 A CA 1.644 53.655 52.037 -0.044 0.000 0.623 30 A CB -0.875 18.056 19.000 -0.114 0.000 0.818 30 A HN 0.461 nan 8.150 nan 0.000 0.443 31 H N -0.206 118.811 119.070 -0.088 0.000 2.326 31 H HA -0.084 4.470 4.556 -0.003 0.000 0.301 31 H C 2.012 177.313 175.328 -0.045 0.000 1.081 31 H CA 1.935 57.943 56.048 -0.067 0.000 1.334 31 H CB -0.011 29.709 29.762 -0.070 0.000 1.385 31 H HN 0.651 nan 8.280 nan 0.000 0.504 32 E N 0.319 120.574 120.200 0.093 0.000 2.085 32 E HA -0.199 4.150 4.350 -0.003 0.000 0.194 32 E C 1.804 178.399 176.600 -0.008 0.000 0.994 32 E CA 1.154 57.580 56.400 0.043 0.000 0.801 32 E CB 0.008 29.728 29.700 0.033 0.000 0.743 32 E HN 0.569 nan 8.360 nan 0.000 0.453 33 Q N -0.096 119.695 119.800 -0.015 0.000 2.246 33 Q HA 0.062 4.400 4.340 -0.003 0.000 0.202 33 Q C -0.531 175.446 176.000 -0.038 0.000 0.883 33 Q CA -0.106 55.686 55.803 -0.018 0.000 0.952 33 Q CB 0.549 29.287 28.738 -0.001 0.000 1.078 33 Q HN 0.190 nan 8.270 nan 0.000 0.493 34 Q N -0.435 119.317 119.800 -0.080 0.000 2.453 34 Q HA -0.172 4.167 4.340 -0.003 0.000 0.294 34 Q C -1.055 174.904 176.000 -0.069 0.000 1.295 34 Q CA 0.179 55.918 55.803 -0.106 0.000 0.853 34 Q CB -1.615 27.070 28.738 -0.089 0.000 1.193 34 Q HN 0.138 nan 8.270 nan 0.000 0.461 35 V N 1.280 121.160 119.914 -0.057 0.000 2.348 35 V HA 0.271 4.389 4.120 -0.003 0.000 0.270 35 V C -1.714 174.349 176.094 -0.052 0.000 1.037 35 V CA -1.529 60.751 62.300 -0.033 0.000 0.872 35 V CB 0.954 32.773 31.823 -0.008 0.000 1.002 35 V HN 0.101 nan 8.190 nan 0.000 0.464 36 P HA 0.263 nan 4.420 nan 0.000 0.265 36 P C -0.284 176.991 177.300 -0.042 0.000 1.193 36 P CA 0.363 63.434 63.100 -0.049 0.000 0.765 36 P CB 0.457 32.133 31.700 -0.039 0.000 0.823 40 L N 0.258 121.500 121.223 0.032 0.000 2.079 40 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 40 L C 2.438 179.326 176.870 0.030 0.000 1.081 40 L CA 1.205 56.072 54.840 0.044 0.000 0.752 40 L CB -0.419 41.652 42.059 0.020 0.000 0.896 40 L HN 0.415 nan 8.230 nan 0.000 0.433 41 L N -0.083 121.151 121.223 0.018 0.000 2.027 41 L HA 0.089 4.428 4.340 -0.003 0.000 0.206 41 L C 1.680 178.566 176.870 0.025 0.000 1.074 41 L CA 1.289 56.135 54.840 0.010 0.000 0.745 41 L CB -1.091 40.974 42.059 0.009 0.000 0.898 41 L HN 0.098 nan 8.230 nan 0.000 0.433 45 S N 2.131 117.842 115.700 0.019 0.000 2.356 45 S HA -0.138 4.330 4.470 -0.003 0.000 0.223 45 S C 2.012 176.649 174.600 0.062 0.000 1.032 45 S CA 1.646 59.873 58.200 0.044 0.000 1.005 45 S CB -0.229 63.002 63.200 0.052 0.000 0.867 45 S HN 0.199 nan 8.310 nan 0.000 0.449 46 L N 1.520 122.770 121.223 0.046 0.000 2.012 46 L HA -0.062 4.276 4.340 -0.003 0.000 0.210 46 L C 1.988 178.866 176.870 0.013 0.000 1.073 46 L CA 1.534 56.394 54.840 0.033 0.000 0.748 46 L CB -0.693 41.381 42.059 0.025 0.000 0.891 46 L HN 0.142 nan 8.230 nan 0.000 0.431 47 L N -0.489 120.738 121.223 0.006 0.000 2.012 47 L HA -0.263 4.076 4.340 -0.003 0.000 0.210 47 L C 2.625 179.520 176.870 0.043 0.000 1.073 47 L CA 2.085 56.925 54.840 -0.000 0.000 0.748 47 L CB -1.369 40.687 42.059 -0.006 0.000 0.891 47 L HN 0.469 nan 8.230 nan 0.000 0.431 48 H N -1.079 117.969 119.070 -0.037 0.000 2.353 48 H HA -0.097 4.458 4.556 -0.003 0.000 0.300 48 H C 2.187 177.492 175.328 -0.038 0.000 1.090 48 H CA 1.594 57.622 56.048 -0.032 0.000 1.327 48 H CB -0.062 29.685 29.762 -0.025 0.000 1.383 48 H HN 0.208 nan 8.280 nan 0.000 0.508 49 L N -0.491 120.745 121.223 0.022 0.000 2.046 49 L HA -0.193 4.146 4.340 -0.003 0.000 0.208 49 L C 2.375 179.202 176.870 -0.072 0.000 1.077 49 L CA 0.993 55.797 54.840 -0.060 0.000 0.747 49 L CB -0.416 41.600 42.059 -0.072 0.000 0.896 49 L HN 0.288 nan 8.230 nan 0.000 0.432 50 L N -0.635 120.561 121.223 -0.046 0.000 2.056 50 L HA -0.136 4.202 4.340 -0.003 0.000 0.207 50 L C 1.552 178.385 176.870 -0.062 0.000 1.078 50 L CA 0.922 55.738 54.840 -0.040 0.000 0.749 50 L CB -0.391 41.649 42.059 -0.031 0.000 0.901 50 L HN 0.190 nan 8.230 nan 0.000 0.433 54 A N 0.327 123.129 122.820 -0.029 0.000 2.519 54 A HA 0.016 4.335 4.320 -0.003 0.000 0.297 54 A C -1.389 176.193 177.584 -0.004 0.000 1.472 54 A CA 0.785 52.809 52.037 -0.021 0.000 0.739 54 A CB -1.924 17.063 19.000 -0.022 0.000 1.096 54 A HN 0.764 nan 8.150 nan 0.000 0.414 55 P HA 0.581 nan 4.420 nan 0.000 0.278 55 P C 0.760 178.074 177.300 0.024 0.000 1.238 55 P CA 0.243 63.359 63.100 0.025 0.000 0.794 55 P CB 1.549 33.275 31.700 0.042 0.000 0.955 56 A N 3.408 126.246 122.820 0.030 0.000 1.997 56 A HA 0.117 4.435 4.320 -0.003 0.000 0.212 56 A C 0.942 178.556 177.584 0.051 0.000 1.178 56 A CA 0.615 52.667 52.037 0.025 0.000 0.698 56 A CB -0.021 18.983 19.000 0.007 0.000 0.842 56 A HN 0.536 nan 8.150 nan 0.000 0.458 57 R N -0.545 120.009 120.500 0.090 0.000 2.538 57 R HA 0.662 5.000 4.340 -0.003 0.000 0.292 57 R C -1.786 174.712 176.300 0.330 0.000 1.008 57 R CA -0.231 55.979 56.100 0.183 0.000 0.896 57 R CB 1.780 32.127 30.300 0.078 0.000 1.187 57 R HN 0.226 nan 8.270 nan 0.000 0.440 58 I N 3.554 124.310 120.570 0.310 0.000 2.465 58 I HA 0.333 4.501 4.170 -0.003 0.000 0.291 58 I C -1.021 175.085 176.117 -0.018 0.000 1.014 58 I CA -1.125 60.273 61.300 0.164 0.000 1.093 58 I CB 2.058 40.092 38.000 0.056 0.000 1.267 58 I HN 0.302 nan 8.210 nan 0.000 0.431 59 L N 6.712 127.706 121.223 -0.383 0.000 2.313 59 L HA 0.525 4.863 4.340 -0.003 0.000 0.283 59 L C -0.519 176.136 176.870 -0.359 0.000 1.013 59 L CA 0.052 54.456 54.840 -0.726 0.000 0.816 59 L CB 1.409 42.590 42.059 -1.464 0.000 1.236 59 L HN 0.654 nan 8.230 nan 0.000 0.419 60 E N 5.294 125.334 120.200 -0.266 0.000 2.222 60 E HA 0.443 4.792 4.350 -0.003 0.000 0.267 60 E C -1.491 174.993 176.600 -0.193 0.000 0.884 60 E CA -0.820 55.517 56.400 -0.106 0.000 0.764 60 E CB 1.405 31.073 29.700 -0.053 0.000 1.169 60 E HN 0.562 nan 8.360 nan 0.000 0.413 61 I N 3.356 123.824 120.570 -0.170 0.000 2.330 61 I HA 0.409 4.578 4.170 -0.003 0.000 0.289 61 I C 0.486 176.504 176.117 -0.165 0.000 1.001 61 I CA -0.275 60.832 61.300 -0.321 0.000 1.193 61 I CB 0.325 37.994 38.000 -0.553 0.000 1.345 61 I HN 0.824 nan 8.210 nan 0.000 0.461 62 G N 3.975 112.694 108.800 -0.134 0.000 3.043 62 G HA2 -0.182 3.777 3.960 -0.003 0.000 0.239 62 G HA3 -0.182 3.777 3.960 -0.003 0.000 0.239 62 G C 0.519 175.437 174.900 0.029 0.000 1.042 62 G CA -0.077 45.006 45.100 -0.029 0.000 1.189 62 G HN 0.587 nan 8.290 nan 0.000 0.578 63 T N 0.722 115.298 114.554 0.037 0.000 2.788 63 T HA 0.223 4.571 4.350 -0.003 0.000 0.268 63 T C 2.553 177.306 174.700 0.087 0.000 1.044 63 T CA 2.446 64.585 62.100 0.065 0.000 1.139 63 T CB -0.440 68.490 68.868 0.104 0.000 0.867 63 T HN 2.433 nan 8.240 nan 0.000 0.454 64 A N 1.507 124.383 122.820 0.094 0.000 5.391 64 A HA -0.284 4.034 4.320 -0.003 0.000 0.315 64 A C 1.415 179.067 177.584 0.113 0.000 1.874 64 A CA 1.630 53.724 52.037 0.096 0.000 0.714 64 A CB -1.696 17.355 19.000 0.084 0.000 1.335 64 A HN 0.970 nan 8.150 nan 0.000 0.382 65 I N -1.911 118.737 120.570 0.130 0.000 3.810 65 I HA 0.559 4.727 4.170 -0.003 0.000 0.322 65 I C 1.241 177.512 176.117 0.256 0.000 1.288 65 I CA 1.044 62.454 61.300 0.184 0.000 1.143 65 I CB -0.247 37.883 38.000 0.216 0.000 1.012 65 I HN 2.343 nan 8.210 nan 0.000 0.423 66 G N 1.113 110.018 108.800 0.175 0.000 2.157 66 G HA2 -0.405 3.554 3.960 -0.003 0.000 0.248 66 G HA3 -0.405 3.554 3.960 -0.003 0.000 0.248 66 G C 0.528 175.500 174.900 0.119 0.000 0.979 66 G CA 0.482 45.667 45.100 0.141 0.000 0.650 66 G HN 0.571 nan 8.290 nan 0.000 0.529 67 Y N 1.772 122.080 120.300 0.014 0.000 2.097 67 Y HA -0.070 4.478 4.550 -0.002 0.000 0.282 67 Y C 2.901 178.769 175.900 -0.052 0.000 1.152 67 Y CA 2.947 61.030 58.100 -0.028 0.000 1.136 67 Y CB -0.559 37.879 38.460 -0.036 0.000 0.975 67 Y HN 0.356 nan 8.280 nan 0.000 0.498 68 S N -0.239 115.439 115.700 -0.037 0.000 2.356 68 S HA -0.228 4.240 4.470 -0.003 0.000 0.223 68 S C 2.258 176.727 174.600 -0.219 0.000 1.032 68 S CA 1.446 59.534 58.200 -0.186 0.000 1.005 68 S CB -0.914 62.176 63.200 -0.183 0.000 0.867 68 S HN 0.638 nan 8.310 nan 0.000 0.449 69 A N 1.102 123.843 122.820 -0.132 0.000 1.902 69 A HA -0.008 4.311 4.320 -0.003 0.000 0.217 69 A C 2.131 179.649 177.584 -0.110 0.000 1.181 69 A CA 1.571 53.547 52.037 -0.101 0.000 0.623 69 A CB -0.765 18.213 19.000 -0.037 0.000 0.818 69 A HN 0.620 nan 8.150 nan 0.000 0.443 70 I N -0.713 119.786 120.570 -0.120 0.000 2.202 70 I HA -0.154 4.015 4.170 -0.003 0.000 0.242 70 I C 1.503 177.507 176.117 -0.189 0.000 1.091 70 I CA 0.460 61.685 61.300 -0.125 0.000 1.368 70 I CB -0.277 37.671 38.000 -0.087 0.000 1.058 70 I HN 0.204 nan 8.210 nan 0.000 0.410 74 Q N 0.132 119.888 119.800 -0.074 0.000 2.172 74 Q HA 0.061 4.399 4.340 -0.003 0.000 0.200 74 Q C 2.159 178.126 176.000 -0.055 0.000 0.964 74 Q CA 1.347 57.111 55.803 -0.065 0.000 0.855 74 Q CB -0.118 28.576 28.738 -0.074 0.000 0.918 74 Q HN 0.727 nan 8.270 nan 0.000 0.444 75 A N 0.474 123.257 122.820 -0.062 0.000 2.067 75 A HA 0.032 4.350 4.320 -0.003 0.000 0.217 75 A C 1.046 178.607 177.584 -0.038 0.000 1.156 75 A CA 0.590 52.599 52.037 -0.047 0.000 0.683 75 A CB 0.179 19.148 19.000 -0.051 0.000 0.808 75 A HN 0.225 nan 8.150 nan 0.000 0.455 76 L N 0.194 121.393 121.223 -0.040 0.000 2.495 76 L HA 0.277 4.616 4.340 -0.003 0.000 0.248 76 L C -2.005 174.849 176.870 -0.026 0.000 1.229 76 L CA -1.488 53.334 54.840 -0.031 0.000 0.942 76 L CB 1.674 43.715 42.059 -0.029 0.000 1.242 76 L HN 0.043 nan 8.230 nan 0.000 0.484 77 P HA -0.120 nan 4.420 nan 0.000 0.225 77 P C 0.707 177.997 177.300 -0.017 0.000 1.148 77 P CA 1.089 64.175 63.100 -0.023 0.000 0.779 77 P CB 0.469 32.155 31.700 -0.023 0.000 0.780 78 E N -0.921 119.271 120.200 -0.014 0.000 2.476 78 E HA 0.281 4.629 4.350 -0.003 0.000 0.196 78 E C 0.713 177.311 176.600 -0.004 0.000 1.029 78 E CA -0.333 56.060 56.400 -0.010 0.000 0.896 78 E CB 0.267 29.960 29.700 -0.011 0.000 1.012 78 E HN 0.151 nan 8.360 nan 0.000 0.475 79 A N 1.063 123.883 122.820 -0.001 0.000 2.279 79 A HA 0.552 4.870 4.320 -0.003 0.000 0.303 79 A C 0.416 178.013 177.584 0.022 0.000 1.108 79 A CA -0.359 51.685 52.037 0.013 0.000 0.830 79 A CB 0.487 19.494 19.000 0.012 0.000 1.106 79 A HN 0.083 nan 8.150 nan 0.000 0.493 80 T N -0.409 114.173 114.554 0.047 0.000 2.856 80 T HA 0.675 5.023 4.350 -0.003 0.000 0.283 80 T C -0.438 174.325 174.700 0.104 0.000 1.008 80 T CA -0.623 61.517 62.100 0.065 0.000 0.997 80 T CB 0.876 69.784 68.868 0.067 0.000 0.992 80 T HN 0.341 nan 8.240 nan 0.000 0.454 81 I N 2.616 123.240 120.570 0.089 0.000 2.441 81 I HA 0.490 4.659 4.170 -0.003 0.000 0.295 81 I C -0.355 175.830 176.117 0.114 0.000 0.994 81 I CA -1.486 59.863 61.300 0.082 0.000 1.144 81 I CB 1.568 39.579 38.000 0.018 0.000 1.314 81 I HN 0.521 nan 8.210 nan 0.000 0.445 82 V N 4.531 124.509 119.914 0.107 0.000 2.384 82 V HA 0.495 4.614 4.120 -0.003 0.000 0.287 82 V C 0.105 176.161 176.094 -0.064 0.000 1.020 82 V CA -0.375 61.971 62.300 0.077 0.000 0.850 82 V CB 1.753 33.667 31.823 0.152 0.000 0.987 82 V HN 0.852 nan 8.190 nan 0.000 0.436 83 S N 5.526 121.209 115.700 -0.028 0.000 2.532 83 S HA 0.733 5.201 4.470 -0.003 0.000 0.299 83 S C -0.851 173.723 174.600 -0.044 0.000 1.105 83 S CA -0.537 57.629 58.200 -0.058 0.000 1.018 83 S CB 0.953 64.150 63.200 -0.005 0.000 1.021 83 S HN 0.543 nan 8.310 nan 0.000 0.483 84 I N 3.449 123.948 120.570 -0.118 0.000 2.354 84 I HA 0.497 4.665 4.170 -0.003 0.000 0.292 84 I C -0.446 175.642 176.117 -0.049 0.000 0.989 84 I CA -0.532 60.702 61.300 -0.110 0.000 1.188 84 I CB 1.713 39.568 38.000 -0.241 0.000 1.342 84 I HN 0.527 nan 8.210 nan 0.000 0.457 85 E N 6.086 126.310 120.200 0.040 0.000 2.241 85 E HA 0.330 4.678 4.350 -0.003 0.000 0.263 85 E C 0.407 177.058 176.600 0.085 0.000 0.882 85 E CA -0.762 55.702 56.400 0.106 0.000 0.769 85 E CB 0.988 30.834 29.700 0.244 0.000 1.185 85 E HN 0.406 nan 8.360 nan 0.000 0.415 86 R N 2.721 123.246 120.500 0.041 0.000 2.075 86 R HA 0.014 4.352 4.340 -0.003 0.000 0.232 86 R C 0.225 176.564 176.300 0.065 0.000 1.126 86 R CA 0.877 56.962 56.100 -0.024 0.000 0.963 86 R CB -0.974 29.331 30.300 0.008 0.000 0.858 86 R HN 0.500 nan 8.270 nan 0.000 0.435 87 D N 0.500 121.018 120.400 0.196 0.000 2.163 87 D HA 0.062 4.701 4.640 -0.003 0.000 0.248 87 D C 0.587 177.114 176.300 0.378 0.000 1.035 87 D CA -0.536 53.623 54.000 0.264 0.000 0.872 87 D CB 1.942 42.837 40.800 0.159 0.000 1.183 87 D HN 0.104 nan 8.370 nan 0.000 0.445 88 E N 2.547 122.971 120.200 0.374 0.000 2.072 88 E HA -0.201 4.148 4.350 -0.003 0.000 0.191 88 E C 1.776 178.460 176.600 0.141 0.000 0.985 88 E CA 0.670 57.184 56.400 0.191 0.000 0.801 88 E CB 0.175 29.895 29.700 0.032 0.000 0.750 88 E HN 0.517 nan 8.360 nan 0.000 0.452 89 R N 0.072 120.636 120.500 0.107 0.000 2.073 89 R HA -0.094 4.244 4.340 -0.003 0.000 0.234 89 R C 2.458 178.789 176.300 0.052 0.000 1.134 89 R CA 1.379 57.514 56.100 0.057 0.000 0.952 89 R CB 0.044 30.373 30.300 0.049 0.000 0.850 89 R HN 0.082 nan 8.270 nan 0.000 0.433 90 R N -0.711 119.846 120.500 0.095 0.000 2.073 90 R HA -0.167 4.171 4.340 -0.003 0.000 0.229 90 R C 2.231 178.587 176.300 0.093 0.000 1.120 90 R CA 1.428 57.580 56.100 0.088 0.000 0.967 90 R CB -0.832 29.534 30.300 0.111 0.000 0.862 90 R HN 0.356 nan 8.270 nan 0.000 0.436 91 Y N 2.362 122.697 120.300 0.060 0.000 2.128 91 Y HA -0.267 4.281 4.550 -0.003 0.000 0.284 91 Y C 2.295 178.190 175.900 -0.008 0.000 1.154 91 Y CA 1.914 60.045 58.100 0.052 0.000 1.149 91 Y CB -0.252 38.266 38.460 0.097 0.000 0.976 91 Y HN 0.011 nan 8.280 nan 0.000 0.505 92 E N 0.265 120.369 120.200 -0.160 0.000 2.058 92 E HA -0.248 4.101 4.350 -0.003 0.000 0.194 92 E C 2.162 178.623 176.600 -0.232 0.000 0.997 92 E CA 1.742 58.000 56.400 -0.237 0.000 0.801 92 E CB -0.249 29.399 29.700 -0.087 0.000 0.746 92 E HN 0.570 nan 8.360 nan 0.000 0.450 93 E N -0.526 119.557 120.200 -0.194 0.000 2.150 93 E HA -0.090 4.258 4.350 -0.003 0.000 0.193 93 E C 1.707 178.040 176.600 -0.444 0.000 0.985 93 E CA 1.071 57.276 56.400 -0.325 0.000 0.814 93 E CB -0.224 29.331 29.700 -0.243 0.000 0.752 93 E HN 0.317 nan 8.360 nan 0.000 0.466 94 A N 0.145 122.845 122.820 -0.200 0.000 1.877 94 A HA -0.250 4.068 4.320 -0.003 0.000 0.216 94 A C 2.193 179.714 177.584 -0.104 0.000 1.186 94 A CA 1.819 53.817 52.037 -0.064 0.000 0.620 94 A CB -0.995 18.003 19.000 -0.004 0.000 0.822 94 A HN 0.536 nan 8.150 nan 0.000 0.443 95 H N -0.041 118.798 119.070 -0.384 0.000 2.319 95 H HA -0.132 4.422 4.556 -0.003 0.000 0.299 95 H C 1.989 177.200 175.328 -0.194 0.000 1.092 95 H CA 2.026 57.866 56.048 -0.347 0.000 1.302 95 H CB 0.027 29.461 29.762 -0.547 0.000 1.373 95 H HN 0.482 nan 8.280 nan 0.000 0.497 96 K N -0.608 119.653 120.400 -0.232 0.000 2.097 96 K HA -0.129 4.189 4.320 -0.003 0.000 0.205 96 K C 2.107 178.665 176.600 -0.071 0.000 1.050 96 K CA 1.461 57.624 56.287 -0.207 0.000 0.938 96 K CB -0.153 32.243 32.500 -0.172 0.000 0.718 96 K HN 0.566 nan 8.250 nan 0.000 0.442 97 H N -0.240 118.845 119.070 0.024 0.000 2.353 97 H HA -0.093 4.461 4.556 -0.003 0.000 0.300 97 H C 2.172 177.498 175.328 -0.003 0.000 1.090 97 H CA 1.020 57.150 56.048 0.135 0.000 1.327 97 H CB 0.105 29.975 29.762 0.180 0.000 1.383 97 H HN -0.090 nan 8.280 nan 0.000 0.508 98 V N 1.320 121.280 119.914 0.077 0.000 2.255 98 V HA -0.281 3.838 4.120 -0.003 0.000 0.247 98 V C 2.102 178.135 176.094 -0.101 0.000 1.051 98 V CA 1.886 64.175 62.300 -0.019 0.000 1.018 98 V CB -0.356 31.455 31.823 -0.021 0.000 0.641 98 V HN 0.392 nan 8.190 nan 0.000 0.445 99 K N 0.128 120.422 120.400 -0.178 0.000 2.103 99 K HA -0.146 4.172 4.320 -0.003 0.000 0.207 99 K C 2.284 178.782 176.600 -0.172 0.000 1.048 99 K CA 1.433 57.601 56.287 -0.199 0.000 0.930 99 K CB -0.450 31.878 32.500 -0.286 0.000 0.716 99 K HN 0.487 nan 8.250 nan 0.000 0.444 100 A N 1.182 123.892 122.820 -0.183 0.000 1.940 100 A HA -0.126 4.192 4.320 -0.003 0.000 0.219 100 A C 1.870 179.238 177.584 -0.361 0.000 1.176 100 A CA 1.325 53.183 52.037 -0.298 0.000 0.631 100 A CB -0.421 18.282 19.000 -0.494 0.000 0.814 100 A HN 0.205 nan 8.150 nan 0.000 0.446 101 L N -1.125 119.915 121.223 -0.305 0.000 2.628 101 L HA 0.258 4.596 4.340 -0.003 0.000 0.229 101 L C 1.434 178.216 176.870 -0.148 0.000 1.137 101 L CA 0.352 55.046 54.840 -0.243 0.000 0.909 101 L CB -0.134 41.807 42.059 -0.196 0.000 1.137 101 L HN 0.542 nan 8.230 nan 0.000 0.470 102 G N 0.794 109.514 108.800 -0.133 0.000 2.221 102 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.265 102 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.265 102 G C 0.496 175.353 174.900 -0.071 0.000 1.041 102 G CA 0.228 45.271 45.100 -0.094 0.000 0.807 102 G HN 0.383 nan 8.290 nan 0.000 0.502 103 L N -0.679 120.502 121.223 -0.071 0.000 2.700 103 L HA 0.284 4.622 4.340 -0.003 0.000 0.234 103 L C 2.081 178.936 176.870 -0.025 0.000 1.156 103 L CA -0.001 54.812 54.840 -0.045 0.000 0.946 103 L CB 0.191 42.224 42.059 -0.043 0.000 1.216 103 L HN 0.306 nan 8.230 nan 0.000 0.493 104 E N 0.445 120.626 120.200 -0.032 0.000 2.338 104 E HA -0.164 4.185 4.350 -0.003 0.000 0.197 104 E C 2.023 178.636 176.600 0.021 0.000 1.007 104 E CA 1.262 57.660 56.400 -0.004 0.000 0.849 104 E CB 0.279 29.965 29.700 -0.024 0.000 0.774 104 E HN 0.507 nan 8.360 nan 0.000 0.506 105 S N -0.398 115.306 115.700 0.007 0.000 2.501 105 S HA 0.065 4.533 4.470 -0.003 0.000 0.220 105 S C 1.677 176.288 174.600 0.018 0.000 0.997 105 S CA -0.023 58.184 58.200 0.013 0.000 0.919 105 S CB 0.242 63.442 63.200 -0.001 0.000 0.778 105 S HN 0.128 nan 8.310 nan 0.000 0.523 106 R N -0.127 120.382 120.500 0.015 0.000 2.404 106 R HA 0.479 4.817 4.340 -0.003 0.000 0.237 106 R C -0.469 175.853 176.300 0.036 0.000 0.907 106 R CA 0.132 56.244 56.100 0.021 0.000 1.063 106 R CB 0.498 30.800 30.300 0.004 0.000 1.134 106 R HN 0.401 nan 8.270 nan 0.000 0.529 107 I N 1.366 121.960 120.570 0.040 0.000 2.439 107 I HA 0.171 4.340 4.170 -0.003 0.000 0.283 107 I C -0.561 175.609 176.117 0.088 0.000 1.023 107 I CA -0.531 60.802 61.300 0.055 0.000 1.100 107 I CB 2.137 40.157 38.000 0.034 0.000 1.238 107 I HN -0.076 nan 8.210 nan 0.000 0.445 108 E N 7.656 127.926 120.200 0.117 0.000 2.081 108 E HA 0.420 4.768 4.350 -0.003 0.000 0.281 108 E C -1.232 175.460 176.600 0.154 0.000 0.986 108 E CA -0.593 55.899 56.400 0.152 0.000 0.796 108 E CB 0.966 30.784 29.700 0.196 0.000 1.085 108 E HN 0.543 nan 8.360 nan 0.000 0.398 109 L N 6.144 127.484 121.223 0.195 0.000 2.265 109 L HA 0.357 4.695 4.340 -0.003 0.000 0.288 109 L C -0.307 176.723 176.870 0.266 0.000 1.058 109 L CA -0.558 54.431 54.840 0.248 0.000 0.809 109 L CB 0.671 42.928 42.059 0.330 0.000 1.179 109 L HN 0.476 nan 8.230 nan 0.000 0.429 110 L N 4.113 125.436 121.223 0.168 0.000 2.307 110 L HA 0.460 4.799 4.340 -0.003 0.000 0.284 110 L C -0.761 176.134 176.870 0.042 0.000 1.023 110 L CA -0.409 54.482 54.840 0.085 0.000 0.810 110 L CB 1.794 43.859 42.059 0.011 0.000 1.231 110 L HN 0.422 nan 8.230 nan 0.000 0.423 111 F N 2.296 122.079 119.950 -0.279 0.000 2.427 111 F HA 0.689 5.214 4.527 -0.003 0.000 0.348 111 F C 0.270 175.920 175.800 -0.250 0.000 1.125 111 F CA -0.147 57.585 58.000 -0.447 0.000 0.989 111 F CB 1.607 39.940 39.000 -1.112 0.000 1.165 111 F HN 0.446 nan 8.300 nan 0.000 0.442 112 G N 3.873 112.266 108.800 -0.677 0.000 2.920 112 G HA2 0.001 3.959 3.960 -0.003 0.000 0.215 112 G HA3 0.001 3.959 3.960 -0.003 0.000 0.215 112 G C -0.727 173.981 174.900 -0.319 0.000 1.523 112 G CA -0.212 44.494 45.100 -0.656 0.000 0.667 112 G HN 0.470 nan 8.290 nan 0.000 1.029 113 D N 2.094 122.321 120.400 -0.288 0.000 2.359 113 D HA 0.498 5.137 4.640 -0.003 0.000 0.250 113 D C 1.723 178.021 176.300 -0.004 0.000 1.264 113 D CA 0.348 54.287 54.000 -0.102 0.000 0.911 113 D CB 1.158 41.907 40.800 -0.085 0.000 1.056 113 D HN 0.234 nan 8.370 nan 0.000 0.499 114 A N 3.999 126.854 122.820 0.057 0.000 2.104 114 A HA -0.223 4.095 4.320 -0.003 0.000 0.223 114 A C 2.013 179.786 177.584 0.316 0.000 1.164 114 A CA 1.118 53.253 52.037 0.163 0.000 0.659 114 A CB -0.297 18.724 19.000 0.034 0.000 0.808 114 A HN 0.630 nan 8.150 nan 0.000 0.465 115 L N -1.450 119.923 121.223 0.250 0.000 2.217 115 L HA -0.080 4.258 4.340 -0.003 0.000 0.211 115 L C 2.112 179.011 176.870 0.049 0.000 1.107 115 L CA 1.512 56.434 54.840 0.137 0.000 0.783 115 L CB -0.205 41.894 42.059 0.068 0.000 0.919 115 L HN 0.440 nan 8.230 nan 0.000 0.442 116 Q N -1.160 118.660 119.800 0.034 0.000 2.165 116 Q HA 0.272 4.610 4.340 -0.003 0.000 0.245 116 Q C 0.979 176.984 176.000 0.009 0.000 0.841 116 Q CA -0.078 55.727 55.803 0.003 0.000 1.078 116 Q CB 0.629 29.354 28.738 -0.021 0.000 1.169 116 Q HN 0.418 nan 8.270 nan 0.000 0.475 117 L N -1.603 119.649 121.223 0.047 0.000 2.766 117 L HA 0.254 4.592 4.340 -0.003 0.000 0.242 117 L C 1.813 178.738 176.870 0.092 0.000 1.136 117 L CA 0.071 54.941 54.840 0.051 0.000 0.933 117 L CB 0.523 42.600 42.059 0.030 0.000 1.241 117 L HN 0.296 nan 8.230 nan 0.000 0.522 118 G N -0.336 108.516 108.800 0.086 0.000 2.448 118 G HA2 -0.156 3.803 3.960 -0.003 0.000 0.218 118 G HA3 -0.156 3.803 3.960 -0.003 0.000 0.218 118 G C 1.343 176.254 174.900 0.018 0.000 1.135 118 G CA 0.242 45.360 45.100 0.029 0.000 0.784 118 G HN 0.237 nan 8.290 nan 0.000 0.543 119 E N 0.678 120.887 120.200 0.015 0.000 2.072 119 E HA -0.110 4.239 4.350 -0.003 0.000 0.191 119 E C 2.254 178.885 176.600 0.052 0.000 0.985 119 E CA 1.075 57.489 56.400 0.024 0.000 0.801 119 E CB -0.154 29.556 29.700 0.015 0.000 0.750 119 E HN 0.547 nan 8.360 nan 0.000 0.452 120 K N 1.359 121.791 120.400 0.054 0.000 1.985 120 K HA -0.114 4.204 4.320 -0.003 0.000 0.210 120 K C 2.303 178.956 176.600 0.087 0.000 1.047 120 K CA 1.021 57.359 56.287 0.085 0.000 0.932 120 K CB -0.245 32.294 32.500 0.066 0.000 0.716 120 K HN 0.003 nan 8.250 nan 0.000 0.439 121 L N 1.451 122.658 121.223 -0.027 0.000 2.191 121 L HA -0.157 4.181 4.340 -0.003 0.000 0.212 121 L C 2.305 179.243 176.870 0.112 0.000 1.103 121 L CA 1.479 56.236 54.840 -0.139 0.000 0.769 121 L CB -0.534 41.495 42.059 -0.049 0.000 0.908 121 L HN 0.452 nan 8.230 nan 0.000 0.438 122 E N 0.271 120.545 120.200 0.123 0.000 2.418 122 E HA -0.164 4.184 4.350 -0.003 0.000 0.197 122 E C 1.841 178.524 176.600 0.138 0.000 1.026 122 E CA 0.700 57.174 56.400 0.124 0.000 0.862 122 E CB -0.168 29.574 29.700 0.070 0.000 0.799 122 E HN 0.545 nan 8.360 nan 0.000 0.518 123 L N 0.138 121.473 121.223 0.187 0.000 2.558 123 L HA 0.133 4.472 4.340 -0.003 0.000 0.225 123 L C 0.335 177.335 176.870 0.218 0.000 1.128 123 L CA -0.197 54.748 54.840 0.174 0.000 0.868 123 L CB -0.191 41.960 42.059 0.154 0.000 1.006 123 L HN 0.046 nan 8.230 nan 0.000 0.454 124 Y N 0.976 121.284 120.300 0.013 0.000 2.314 124 Y HA 0.227 4.776 4.550 -0.001 0.000 0.334 124 Y C -1.569 174.249 175.900 -0.137 0.000 1.266 124 Y CA -3.215 54.849 58.100 -0.060 0.000 1.391 124 Y CB -0.470 37.961 38.460 -0.047 0.000 1.306 124 Y HN -0.120 nan 8.280 nan 0.000 0.558 125 P HA 0.118 nan 4.420 nan 0.000 0.272 125 P C -0.581 176.558 177.300 -0.269 0.000 1.240 125 P CA -0.378 62.633 63.100 -0.148 0.000 0.791 125 P CB 0.527 32.125 31.700 -0.170 0.000 0.978 126 L N 0.749 121.878 121.223 -0.156 0.000 2.499 126 L HA 0.077 4.415 4.340 -0.003 0.000 0.281 126 L C 0.526 177.267 176.870 -0.216 0.000 1.234 126 L CA 0.277 55.054 54.840 -0.106 0.000 0.839 126 L CB -0.347 41.711 42.059 -0.001 0.000 1.104 126 L HN 0.241 nan 8.230 nan 0.000 0.500 127 F N 0.478 120.465 119.950 0.062 0.000 2.379 127 F HA 0.158 4.683 4.527 -0.002 0.000 0.332 127 F C 1.416 177.240 175.800 0.041 0.000 1.096 127 F CA -0.298 57.733 58.000 0.052 0.000 1.105 127 F CB 0.783 39.809 39.000 0.043 0.000 1.189 127 F HN 0.494 nan 8.300 nan 0.000 0.515 128 D N 0.822 121.354 120.400 0.221 0.000 2.194 128 D HA 0.017 4.656 4.640 -0.003 0.000 0.204 128 D C -0.027 176.356 176.300 0.138 0.000 0.964 128 D CA 1.303 55.386 54.000 0.138 0.000 0.846 128 D CB 0.489 41.346 40.800 0.095 0.000 0.962 128 D HN 0.050 nan 8.370 nan 0.000 0.490 129 V N 1.309 121.319 119.914 0.162 0.000 2.808 129 V HA 0.275 4.393 4.120 -0.003 0.000 0.308 129 V C -0.980 175.152 176.094 0.064 0.000 1.099 129 V CA -0.993 61.372 62.300 0.108 0.000 0.920 129 V CB 2.875 34.753 31.823 0.092 0.000 1.014 129 V HN -0.089 nan 8.190 nan 0.000 0.425 130 L N 4.645 125.885 121.223 0.029 0.000 2.341 130 L HA 0.723 5.062 4.340 -0.003 0.000 0.278 130 L C -1.315 175.573 176.870 0.030 0.000 1.005 130 L CA -0.221 54.588 54.840 -0.053 0.000 0.818 130 L CB 1.357 43.353 42.059 -0.105 0.000 1.259 130 L HN 0.578 nan 8.230 nan 0.000 0.418 131 F N 6.284 126.169 119.950 -0.110 0.000 2.426 131 F HA 0.726 5.251 4.527 -0.003 0.000 0.348 131 F C -0.891 174.881 175.800 -0.047 0.000 1.124 131 F CA -0.517 57.451 58.000 -0.053 0.000 1.008 131 F CB 0.925 39.892 39.000 -0.056 0.000 1.139 131 F HN 0.389 nan 8.300 nan 0.000 0.452 132 I N 4.960 125.203 120.570 -0.543 0.000 2.545 132 I HA 0.255 4.423 4.170 -0.003 0.000 0.292 132 I C -1.275 174.598 176.117 -0.407 0.000 1.040 132 I CA -0.884 60.267 61.300 -0.247 0.000 1.068 132 I CB 2.023 40.077 38.000 0.090 0.000 1.251 132 I HN 0.397 nan 8.210 nan 0.000 0.424 133 D N 4.521 124.836 120.400 -0.141 0.000 2.412 133 D HA 0.385 5.024 4.640 -0.003 0.000 0.224 133 D C 0.828 177.136 176.300 0.013 0.000 1.093 133 D CA -0.305 53.643 54.000 -0.087 0.000 0.850 133 D CB 1.929 42.758 40.800 0.048 0.000 1.046 133 D HN 0.646 nan 8.370 nan 0.000 0.507 134 A N 3.572 126.323 122.820 -0.114 0.000 2.084 134 A HA -0.100 4.219 4.320 -0.003 0.000 0.221 134 A C 1.944 179.511 177.584 -0.028 0.000 1.161 134 A CA 1.804 53.734 52.037 -0.178 0.000 0.653 134 A CB -0.244 18.359 19.000 -0.661 0.000 0.802 134 A HN 0.597 nan 8.150 nan 0.000 0.457 135 A N -0.593 122.201 122.820 -0.044 0.000 2.119 135 A HA 0.026 4.344 4.320 -0.003 0.000 0.216 135 A C 1.880 179.475 177.584 0.018 0.000 1.152 135 A CA 1.166 53.174 52.037 -0.048 0.000 0.708 135 A CB -0.213 18.697 19.000 -0.151 0.000 0.805 135 A HN 0.519 nan 8.150 nan 0.000 0.460 136 K N -0.535 119.908 120.400 0.073 0.000 2.487 136 K HA 0.304 4.622 4.320 -0.003 0.000 0.192 136 K C 0.799 177.501 176.600 0.170 0.000 1.027 136 K CA 0.385 56.739 56.287 0.112 0.000 1.054 136 K CB -0.108 32.466 32.500 0.123 0.000 0.824 136 K HN 0.606 nan 8.250 nan 0.000 0.510 137 G N 1.269 110.179 108.800 0.183 0.000 2.746 137 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.685 137 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.685 137 G C -0.519 174.512 174.900 0.219 0.000 1.350 137 G CA -0.400 44.806 45.100 0.178 0.000 0.837 137 G HN 0.299 nan 8.290 nan 0.000 0.564 138 Q N -1.851 117.998 119.800 0.080 0.000 2.480 138 Q HA -0.340 3.999 4.340 -0.003 0.000 0.265 138 Q C 1.028 176.987 176.000 -0.069 0.000 1.072 138 Q CA 1.457 57.175 55.803 -0.143 0.000 1.018 138 Q CB -1.628 26.799 28.738 -0.520 0.000 1.433 138 Q HN 1.245 nan 8.270 nan 0.000 0.513 139 Y N 1.058 121.419 120.300 0.100 0.000 2.128 139 Y HA -0.268 4.280 4.550 -0.003 0.000 0.284 139 Y C 2.389 178.467 175.900 0.296 0.000 1.154 139 Y CA 2.553 60.802 58.100 0.249 0.000 1.149 139 Y CB -0.173 38.429 38.460 0.237 0.000 0.976 139 Y HN 0.238 nan 8.280 nan 0.000 0.505 140 R N 0.033 120.579 120.500 0.076 0.000 2.081 140 R HA -0.184 4.154 4.340 -0.003 0.000 0.235 140 R C 2.582 178.745 176.300 -0.228 0.000 1.131 140 R CA 1.670 57.650 56.100 -0.199 0.000 0.960 140 R CB -0.338 29.746 30.300 -0.361 0.000 0.856 140 R HN 0.352 nan 8.270 nan 0.000 0.436 141 R N -0.600 119.757 120.500 -0.240 0.000 2.073 141 R HA -0.142 4.196 4.340 -0.003 0.000 0.234 141 R C 1.813 177.988 176.300 -0.208 0.000 1.134 141 R CA 1.995 57.917 56.100 -0.296 0.000 0.952 141 R CB -0.307 29.736 30.300 -0.429 0.000 0.850 141 R HN 0.189 nan 8.270 nan 0.000 0.433 142 F N -0.530 119.441 119.950 0.036 0.000 2.163 142 F HA -0.031 4.495 4.527 -0.002 0.000 0.297 142 F C 2.001 177.852 175.800 0.085 0.000 1.094 142 F CA 0.657 58.729 58.000 0.119 0.000 1.290 142 F CB -0.946 38.163 39.000 0.182 0.000 1.017 142 F HN -0.004 nan 8.300 nan 0.000 0.483 143 F N 1.050 121.017 119.950 0.029 0.000 2.091 143 F HA -0.195 4.331 4.527 -0.002 0.000 0.299 143 F C 1.413 177.189 175.800 -0.041 0.000 1.103 143 F CA 1.192 59.155 58.000 -0.062 0.000 1.228 143 F CB -0.495 38.417 39.000 -0.146 0.000 0.984 143 F HN -0.162 nan 8.300 nan 0.000 0.477 147 S N 0.323 115.906 115.700 -0.195 0.000 2.383 147 S HA -0.026 4.442 4.470 -0.003 0.000 0.229 147 S C -1.469 173.119 174.600 -0.019 0.000 1.030 147 S CA 0.572 58.596 58.200 -0.294 0.000 1.002 147 S CB -1.473 61.263 63.200 -0.773 0.000 0.829 147 S HN 0.138 nan 8.310 nan 0.000 0.467 151 R N 3.936 124.500 120.500 0.107 0.000 2.738 151 R HA 0.497 4.835 4.340 -0.003 0.000 0.268 151 R C -2.538 173.791 176.300 0.049 0.000 1.062 151 R CA -1.189 54.950 56.100 0.063 0.000 1.158 151 R CB 0.107 30.436 30.300 0.048 0.000 1.046 151 R HN 0.418 nan 8.270 nan 0.000 0.493 152 P HA 0.025 nan 4.420 nan 0.000 0.268 152 P C 0.477 177.787 177.300 0.016 0.000 1.205 152 P CA 0.921 64.022 63.100 0.003 0.000 0.771 152 P CB 0.871 32.567 31.700 -0.006 0.000 0.858 153 G N 1.365 110.174 108.800 0.015 0.000 2.225 153 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.254 153 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.254 153 G C 0.580 175.510 174.900 0.050 0.000 0.988 153 G CA 0.016 45.134 45.100 0.029 0.000 0.625 153 G HN 0.901 nan 8.290 nan 0.000 0.527 154 G N -0.630 108.210 108.800 0.067 0.000 2.621 154 G HA2 0.627 4.585 3.960 -0.003 0.000 0.271 154 G HA3 0.627 4.585 3.960 -0.003 0.000 0.271 154 G C -0.118 174.852 174.900 0.117 0.000 1.236 154 G CA -0.555 44.599 45.100 0.090 0.000 0.958 154 G HN 0.754 nan 8.290 nan 0.000 0.512 155 L N -0.282 121.009 121.223 0.113 0.000 2.365 155 L HA 0.508 4.847 4.340 -0.003 0.000 0.273 155 L C -0.534 176.398 176.870 0.102 0.000 1.000 155 L CA -0.644 54.265 54.840 0.115 0.000 0.819 155 L CB 2.213 44.322 42.059 0.083 0.000 1.284 155 L HN 0.286 nan 8.230 nan 0.000 0.418 156 I N 3.964 124.594 120.570 0.099 0.000 2.362 156 I HA 0.357 4.525 4.170 -0.003 0.000 0.289 156 I C -0.595 175.562 176.117 0.067 0.000 0.994 156 I CA -0.447 60.879 61.300 0.043 0.000 1.158 156 I CB 1.742 39.714 38.000 -0.048 0.000 1.315 156 I HN 0.350 nan 8.210 nan 0.000 0.451 157 L N 5.907 127.155 121.223 0.041 0.000 2.265 157 L HA 0.403 4.742 4.340 -0.003 0.000 0.289 157 L C -0.160 176.599 176.870 -0.185 0.000 1.033 157 L CA -0.203 54.642 54.840 0.009 0.000 0.814 157 L CB 1.169 43.325 42.059 0.162 0.000 1.203 157 L HN 0.556 nan 8.230 nan 0.000 0.423 158 S N 1.723 117.360 115.700 -0.105 0.000 2.520 158 S HA 0.204 4.672 4.470 -0.003 0.000 0.324 158 S C -0.449 174.020 174.600 -0.220 0.000 1.069 158 S CA -0.694 57.421 58.200 -0.142 0.000 1.121 158 S CB 1.037 64.268 63.200 0.051 0.000 0.971 158 S HN 0.480 nan 8.310 nan 0.000 0.463 159 D N 2.405 122.600 120.400 -0.343 0.000 2.345 159 D HA 0.173 4.812 4.640 -0.003 0.000 0.247 159 D C 0.447 176.654 176.300 -0.155 0.000 1.108 159 D CA 0.487 54.389 54.000 -0.164 0.000 0.894 159 D CB 0.288 41.047 40.800 -0.068 0.000 1.203 159 D HN 0.483 nan 8.370 nan 0.000 0.430 160 N N 1.822 120.471 118.700 -0.086 0.000 2.741 160 N HA -0.178 4.561 4.740 -0.003 0.000 0.250 160 N C 1.307 176.749 175.510 -0.115 0.000 1.115 160 N CA 0.894 53.900 53.050 -0.073 0.000 0.724 160 N CB -1.630 36.787 38.487 -0.116 0.000 1.090 160 N HN 0.352 nan 8.380 nan 0.000 0.558 161 V N -1.600 118.205 119.914 -0.183 0.000 2.594 161 V HA -0.151 3.968 4.120 -0.003 0.000 0.253 161 V C 1.985 177.969 176.094 -0.184 0.000 1.069 161 V CA 2.011 64.129 62.300 -0.303 0.000 1.082 161 V CB -0.616 31.039 31.823 -0.280 0.000 0.680 161 V HN 0.525 nan 8.190 nan 0.000 0.469 162 L N -4.557 116.623 121.223 -0.071 0.000 2.766 162 L HA 0.517 4.856 4.340 -0.003 0.000 0.242 162 L C 1.176 178.050 176.870 0.006 0.000 1.136 162 L CA -0.438 54.376 54.840 -0.044 0.000 0.933 162 L CB -0.250 41.782 42.059 -0.045 0.000 1.241 162 L HN 0.214 nan 8.230 nan 0.000 0.522 190 W N 1.406 122.703 121.300 -0.005 0.000 2.402 190 W HA -0.059 4.599 4.660 -0.003 0.000 0.286 190 W C 1.288 177.804 176.519 -0.005 0.000 1.221 190 W CA 0.579 57.918 57.345 -0.010 0.000 1.257 190 W CB -0.979 28.468 29.460 -0.021 0.000 1.120 190 W HN 0.118 nan 8.180 nan 0.000 0.551 191 L N 2.256 122.963 121.223 -0.861 0.000 1.961 191 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 191 L C 2.660 179.388 176.870 -0.238 0.000 1.072 191 L CA 2.170 56.542 54.840 -0.780 0.000 0.749 191 L CB -1.215 40.243 42.059 -1.002 0.000 0.889 191 L HN -0.059 nan 8.230 nan 0.000 0.432 192 L N -0.569 120.526 121.223 -0.213 0.000 2.187 192 L HA -0.197 4.142 4.340 -0.003 0.000 0.213 192 L C 2.318 179.199 176.870 0.019 0.000 1.100 192 L CA 1.712 56.509 54.840 -0.072 0.000 0.765 192 L CB -0.585 41.426 42.059 -0.081 0.000 0.904 192 L HN 0.477 nan 8.230 nan 0.000 0.437 193 E N -1.349 118.874 120.200 0.039 0.000 2.476 193 E HA -0.058 4.290 4.350 -0.003 0.000 0.196 193 E C 0.335 177.021 176.600 0.144 0.000 1.029 193 E CA -0.278 56.171 56.400 0.082 0.000 0.896 193 E CB 0.362 30.098 29.700 0.059 0.000 1.012 193 E HN 0.334 nan 8.360 nan 0.000 0.475 194 H N 1.508 120.651 119.070 0.121 0.000 3.046 194 H HA 0.006 4.561 4.556 -0.003 0.000 0.303 194 H C -1.801 173.664 175.328 0.229 0.000 1.002 194 H CA -1.138 55.044 56.048 0.223 0.000 1.460 194 H CB 1.373 31.315 29.762 0.301 0.000 1.493 194 H HN 0.120 nan 8.280 nan 0.000 0.559 195 P HA -0.121 nan 4.420 nan 0.000 0.218 195 P C 1.188 178.610 177.300 0.203 0.000 1.149 195 P CA 1.094 64.291 63.100 0.162 0.000 0.817 195 P CB 0.206 31.944 31.700 0.064 0.000 0.785 196 Q N -1.969 118.038 119.800 0.345 0.000 2.403 196 Q HA 0.014 4.352 4.340 -0.003 0.000 0.203 196 Q C -0.555 175.229 176.000 -0.360 0.000 0.932 196 Q CA 0.205 56.009 55.803 0.001 0.000 0.945 196 Q CB 0.042 28.760 28.738 -0.034 0.000 1.045 196 Q HN 0.248 nan 8.270 nan 0.000 0.511 197 Y N -0.557 119.878 120.300 0.224 0.000 2.425 197 Y HA 0.279 4.827 4.550 -0.003 0.000 0.344 197 Y C -0.708 175.269 175.900 0.128 0.000 0.969 197 Y CA -1.620 56.574 58.100 0.157 0.000 1.052 197 Y CB 1.491 40.049 38.460 0.164 0.000 1.215 197 Y HN -0.153 nan 8.280 nan 0.000 0.451 198 D N 2.278 122.814 120.400 0.226 0.000 2.396 198 D HA 0.268 4.907 4.640 -0.003 0.000 0.225 198 D C -0.944 175.462 176.300 0.178 0.000 1.121 198 D CA 0.072 54.169 54.000 0.162 0.000 0.853 198 D CB 0.898 41.768 40.800 0.116 0.000 1.043 198 D HN 0.529 nan 8.370 nan 0.000 0.500 199 T N 3.818 118.463 114.554 0.151 0.000 2.829 199 T HA 0.519 4.868 4.350 -0.003 0.000 0.280 199 T C -0.042 174.723 174.700 0.109 0.000 0.999 199 T CA -0.678 61.501 62.100 0.132 0.000 0.983 199 T CB 1.857 70.779 68.868 0.090 0.000 0.968 199 T HN 0.287 nan 8.240 nan 0.000 0.446 200 R N 2.449 123.040 120.500 0.151 0.000 2.673 200 R HA 0.611 4.950 4.340 -0.003 0.000 0.281 200 R C -1.224 175.188 176.300 0.186 0.000 0.991 200 R CA -0.714 55.467 56.100 0.134 0.000 0.896 200 R CB 1.270 31.673 30.300 0.171 0.000 1.201 200 R HN 0.582 nan 8.270 nan 0.000 0.457 201 I N 4.148 124.749 120.570 0.051 0.000 2.365 201 I HA 0.281 4.449 4.170 -0.003 0.000 0.291 201 I C -0.678 175.430 176.117 -0.015 0.000 1.004 201 I CA -0.317 61.026 61.300 0.071 0.000 1.311 201 I CB 0.844 38.843 38.000 -0.002 0.000 1.401 201 I HN 0.434 nan 8.210 nan 0.000 0.491 202 F N 6.685 126.648 119.950 0.021 0.000 2.480 202 F HA 0.401 4.927 4.527 -0.002 0.000 0.329 202 F C -1.974 173.845 175.800 0.032 0.000 1.091 202 F CA -2.427 55.592 58.000 0.031 0.000 0.972 202 F CB 1.420 40.446 39.000 0.044 0.000 1.150 202 F HN 0.255 nan 8.300 nan 0.000 0.467 203 P HA 0.136 nan 4.420 nan 0.000 0.237 203 P C -0.897 176.485 177.300 0.137 0.000 1.788 203 P CA 0.220 63.386 63.100 0.110 0.000 1.061 203 P CB -0.025 31.713 31.700 0.063 0.000 1.967 204 V N 1.371 121.373 119.914 0.147 0.000 2.513 204 V HA 0.638 4.757 4.120 -0.003 0.000 0.299 204 V C 1.343 177.498 176.094 0.101 0.000 1.035 204 V CA 0.227 62.600 62.300 0.122 0.000 0.889 204 V CB 0.986 32.888 31.823 0.131 0.000 0.988 204 V HN 0.689 nan 8.190 nan 0.000 0.440 205 G N 3.935 112.785 108.800 0.084 0.000 2.684 205 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.332 205 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.332 205 G C 0.468 175.413 174.900 0.075 0.000 1.306 205 G CA 0.820 45.963 45.100 0.072 0.000 1.002 205 G HN 0.705 nan 8.290 nan 0.000 0.545 206 D N 2.988 123.433 120.400 0.075 0.000 2.319 206 D HA 0.423 5.061 4.640 -0.003 0.000 0.230 206 D C 1.140 177.493 176.300 0.088 0.000 1.094 206 D CA 1.559 55.619 54.000 0.101 0.000 0.856 206 D CB -0.232 40.660 40.800 0.152 0.000 0.915 206 D HN 1.603 nan 8.370 nan 0.000 0.517 207 G N 0.943 109.788 108.800 0.075 0.000 3.326 207 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.681 207 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.681 207 G C -0.825 174.109 174.900 0.057 0.000 1.255 207 G CA -0.900 44.240 45.100 0.066 0.000 0.976 207 G HN 0.114 nan 8.290 nan 0.000 0.563 208 I N 2.001 122.627 120.570 0.093 0.000 2.436 208 I HA 0.612 4.780 4.170 -0.003 0.000 0.289 208 I C 0.813 176.993 176.117 0.105 0.000 1.010 208 I CA -1.002 60.346 61.300 0.081 0.000 1.098 208 I CB 2.022 40.093 38.000 0.119 0.000 1.266 208 I HN 0.895 nan 8.210 nan 0.000 0.434 209 A N 7.853 130.698 122.820 0.041 0.000 2.362 209 A HA 0.619 4.938 4.320 -0.003 0.000 0.276 209 A C -0.317 177.325 177.584 0.095 0.000 1.153 209 A CA -0.155 51.919 52.037 0.062 0.000 0.813 209 A CB 0.050 19.044 19.000 -0.010 0.000 1.081 209 A HN 0.683 nan 8.150 nan 0.000 0.507 210 I N 2.678 123.340 120.570 0.153 0.000 2.328 210 I HA 0.206 4.374 4.170 -0.003 0.000 0.287 210 I C -0.048 176.154 176.117 0.141 0.000 1.012 210 I CA 0.072 61.443 61.300 0.118 0.000 1.195 210 I CB 1.540 39.576 38.000 0.060 0.000 1.350 210 I HN 0.490 nan 8.210 nan 0.000 0.464 211 S N 7.290 123.076 115.700 0.143 0.000 2.456 211 S HA 0.585 5.054 4.470 -0.003 0.000 0.316 211 S C -0.183 174.574 174.600 0.262 0.000 1.089 211 S CA -0.504 57.821 58.200 0.209 0.000 1.101 211 S CB 1.089 64.403 63.200 0.190 0.000 0.995 211 S HN 0.353 nan 8.310 nan 0.000 0.468 212 I N 2.962 123.684 120.570 0.253 0.000 2.336 212 I HA 0.329 4.497 4.170 -0.003 0.000 0.292 212 I C 0.285 176.517 176.117 0.191 0.000 0.991 212 I CA -0.652 60.765 61.300 0.195 0.000 1.227 212 I CB 1.115 39.188 38.000 0.121 0.000 1.366 212 I HN 0.399 nan 8.210 nan 0.000 0.466 213 K N 6.955 127.437 120.400 0.137 0.000 2.339 213 K HA 0.285 4.604 4.320 -0.003 0.000 0.286 213 K C 0.121 176.646 176.600 -0.125 0.000 1.050 213 K CA -0.381 55.831 56.287 -0.125 0.000 0.956 213 K CB 0.693 33.170 32.500 -0.037 0.000 0.990 213 K HN 0.530 nan 8.250 nan 0.000 0.475 214 R N 0.000 120.378 120.500 -0.203 0.000 2.786 214 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 214 R CA 0.000 56.041 56.100 -0.098 0.000 0.921 214 R CB 0.000 30.253 30.300 -0.079 0.000 0.687 214 R HN 0.000 nan 8.270 nan 0.000 0.535