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 2j6p_1_D DATA FIRST_RESID 3 DATA SEQUENCE NYTYIKPEEL VELLDNPDSL VKAAVIDCRD SDRDCGFIVN SINMPTISCT DATA SEQUENCE EEMYEKLAKT LFEEKKELAV FHCAQSLVRA PKGANRFALA QKKLGYVLPA DATA SEQUENCE VYVLRGGWEA FYHMYGDVRP DLMYVKLGPE QKLISEEDLN SAVDH 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.404 175.510 -0.177 0.000 1.280 3 N CA 0.000 52.893 53.050 -0.261 0.000 0.885 3 N CB 0.000 38.362 38.487 -0.209 0.000 1.341 4 Y N -1.068 119.115 120.300 -0.196 0.000 2.670 4 Y HA 0.726 5.277 4.550 0.001 0.000 0.334 4 Y C -0.645 175.094 175.900 -0.268 0.000 1.185 4 Y CA -0.774 57.162 58.100 -0.272 0.000 1.053 4 Y CB 0.774 39.054 38.460 -0.300 0.000 1.298 4 Y HN 0.342 nan 8.280 nan 0.000 0.459 5 T N -2.414 112.085 114.554 -0.093 0.000 2.858 5 T HA 0.636 4.987 4.350 0.001 0.000 0.285 5 T C -1.535 173.223 174.700 0.097 0.000 1.052 5 T CA -0.943 61.166 62.100 0.015 0.000 1.009 5 T CB 1.610 70.503 68.868 0.042 0.000 1.241 5 T HN 0.596 nan 8.240 nan 0.000 0.542 6 Y N -0.219 120.257 120.300 0.294 0.000 2.376 6 Y HA 0.712 5.262 4.550 0.001 0.000 0.325 6 Y C 0.111 176.197 175.900 0.311 0.000 1.199 6 Y CA -1.090 57.183 58.100 0.288 0.000 1.206 6 Y CB 1.390 39.975 38.460 0.209 0.000 1.229 6 Y HN 0.666 nan 8.280 nan 0.000 0.480 7 I N 2.586 123.403 120.570 0.411 0.000 2.498 7 I HA 0.395 4.565 4.170 0.001 0.000 0.290 7 I C -1.182 175.071 176.117 0.226 0.000 1.032 7 I CA -0.732 60.718 61.300 0.251 0.000 1.073 7 I CB 1.161 39.229 38.000 0.113 0.000 1.251 7 I HN 0.593 nan 8.210 nan 0.000 0.426 8 K N 7.212 127.720 120.400 0.180 0.000 2.107 8 K HA 0.359 4.680 4.320 0.001 0.000 0.251 8 K C -1.985 174.731 176.600 0.194 0.000 1.012 8 K CA -1.270 55.123 56.287 0.177 0.000 0.920 8 K CB 0.331 32.917 32.500 0.143 0.000 1.033 8 K HN 0.338 nan 8.250 nan 0.000 0.478 9 P HA -0.183 nan 4.420 nan 0.000 0.215 9 P C 0.394 177.918 177.300 0.373 0.000 1.157 9 P CA 1.410 64.751 63.100 0.402 0.000 0.868 9 P CB 0.223 32.184 31.700 0.435 0.000 0.788 10 E N -0.107 120.291 120.200 0.329 0.000 2.097 10 E HA -0.216 4.135 4.350 0.001 0.000 0.196 10 E C 1.919 178.599 176.600 0.134 0.000 1.000 10 E CA 1.395 57.955 56.400 0.268 0.000 0.804 10 E CB -0.679 29.132 29.700 0.185 0.000 0.740 10 E HN 0.456 nan 8.360 nan 0.000 0.454 11 E N 0.002 120.269 120.200 0.111 0.000 2.107 11 E HA -0.141 4.210 4.350 0.001 0.000 0.191 11 E C 1.975 178.588 176.600 0.022 0.000 0.982 11 E CA 0.577 57.008 56.400 0.052 0.000 0.809 11 E CB -0.086 29.638 29.700 0.040 0.000 0.756 11 E HN 0.104 nan 8.360 nan 0.000 0.459 12 L N 0.835 122.086 121.223 0.048 0.000 2.046 12 L HA -0.145 4.196 4.340 0.001 0.000 0.208 12 L C 2.157 179.031 176.870 0.005 0.000 1.077 12 L CA 1.387 56.233 54.840 0.010 0.000 0.747 12 L CB -0.292 41.773 42.059 0.010 0.000 0.896 12 L HN -0.045 nan 8.230 nan 0.000 0.432 13 V N -0.189 119.726 119.914 0.001 0.000 2.407 13 V HA -0.297 3.823 4.120 0.001 0.000 0.248 13 V C 2.576 178.626 176.094 -0.075 0.000 1.055 13 V CA 1.870 64.102 62.300 -0.113 0.000 1.049 13 V CB -0.670 30.887 31.823 -0.442 0.000 0.662 13 V HN 0.607 nan 8.190 nan 0.000 0.455 14 E N 0.168 120.344 120.200 -0.041 0.000 2.058 14 E HA -0.240 4.111 4.350 0.001 0.000 0.194 14 E C 2.240 178.824 176.600 -0.027 0.000 0.997 14 E CA 1.618 58.004 56.400 -0.024 0.000 0.801 14 E CB -0.156 29.541 29.700 -0.004 0.000 0.746 14 E HN 0.564 nan 8.360 nan 0.000 0.450 15 L N 0.452 121.655 121.223 -0.033 0.000 2.017 15 L HA -0.213 4.128 4.340 0.001 0.000 0.208 15 L C 2.572 179.422 176.870 -0.033 0.000 1.073 15 L CA 1.028 55.845 54.840 -0.039 0.000 0.745 15 L CB -0.369 41.654 42.059 -0.060 0.000 0.894 15 L HN 0.273 nan 8.230 nan 0.000 0.432 16 L N -0.640 120.565 121.223 -0.030 0.000 2.456 16 L HA -0.161 4.180 4.340 0.001 0.000 0.224 16 L C 1.474 178.335 176.870 -0.015 0.000 1.148 16 L CA 0.516 55.345 54.840 -0.019 0.000 0.825 16 L CB -0.424 41.634 42.059 -0.002 0.000 0.937 16 L HN 0.276 nan 8.230 nan 0.000 0.450 17 D N -1.087 119.300 120.400 -0.022 0.000 2.355 17 D HA -0.016 4.625 4.640 0.001 0.000 0.206 17 D C 0.739 177.032 176.300 -0.013 0.000 1.010 17 D CA 0.347 54.336 54.000 -0.018 0.000 0.875 17 D CB 0.078 40.862 40.800 -0.026 0.000 0.966 17 D HN 0.110 nan 8.370 nan 0.000 0.512 18 N N 1.403 120.094 118.700 -0.015 0.000 2.420 18 N HA 0.092 4.833 4.740 0.001 0.000 0.249 18 N C -2.206 173.296 175.510 -0.012 0.000 1.033 18 N CA -1.582 51.461 53.050 -0.012 0.000 0.944 18 N CB 2.124 40.603 38.487 -0.012 0.000 1.113 18 N HN -0.192 nan 8.380 nan 0.000 0.502 19 P HA 0.090 nan 4.420 nan 0.000 0.236 19 P C 0.184 177.477 177.300 -0.013 0.000 1.177 19 P CA 0.532 63.626 63.100 -0.010 0.000 0.773 19 P CB 0.575 32.270 31.700 -0.007 0.000 0.878 20 D N -0.960 119.433 120.400 -0.012 0.000 2.137 20 D HA -0.054 4.587 4.640 0.001 0.000 0.202 20 D C 2.004 178.295 176.300 -0.015 0.000 0.970 20 D CA 0.947 54.939 54.000 -0.013 0.000 0.837 20 D CB -0.723 40.072 40.800 -0.010 0.000 0.981 20 D HN -0.002 nan 8.370 nan 0.000 0.475 21 S N 1.151 116.842 115.700 -0.015 0.000 2.389 21 S HA -0.206 4.265 4.470 0.001 0.000 0.229 21 S C 1.992 176.578 174.600 -0.024 0.000 1.048 21 S CA 0.832 59.020 58.200 -0.020 0.000 1.117 21 S CB -0.637 62.549 63.200 -0.023 0.000 1.020 21 S HN 0.283 nan 8.310 nan 0.000 0.430 22 L N 1.552 122.760 121.223 -0.024 0.000 2.043 22 L HA -0.133 4.208 4.340 0.001 0.000 0.212 22 L C 2.396 179.248 176.870 -0.030 0.000 1.075 22 L CA 2.005 56.828 54.840 -0.028 0.000 0.752 22 L CB -0.377 41.669 42.059 -0.023 0.000 0.891 22 L HN 0.429 nan 8.230 nan 0.000 0.432 23 V N -2.342 117.555 119.914 -0.027 0.000 3.217 23 V HA -0.141 3.979 4.120 0.001 0.000 0.264 23 V C 1.829 177.904 176.094 -0.032 0.000 1.135 23 V CA 1.183 63.464 62.300 -0.031 0.000 1.142 23 V CB -0.526 31.280 31.823 -0.029 0.000 0.754 23 V HN 0.383 nan 8.190 nan 0.000 0.484 24 K N 1.197 121.581 120.400 -0.026 0.000 2.417 24 K HA 0.549 4.869 4.320 0.001 0.000 0.196 24 K C 0.451 177.044 176.600 -0.012 0.000 1.023 24 K CA 0.515 56.789 56.287 -0.020 0.000 1.122 24 K CB 0.522 33.015 32.500 -0.012 0.000 0.850 24 K HN 0.632 nan 8.250 nan 0.000 0.521 25 A N 0.745 123.550 122.820 -0.025 0.000 2.386 25 A HA 0.811 5.131 4.320 0.001 0.000 0.311 25 A C -1.182 176.374 177.584 -0.047 0.000 1.068 25 A CA -0.740 51.281 52.037 -0.027 0.000 0.743 25 A CB 1.506 20.482 19.000 -0.039 0.000 1.258 25 A HN 0.120 nan 8.150 nan 0.000 0.429 26 A N 1.034 123.818 122.820 -0.060 0.000 2.401 26 A HA 0.737 5.058 4.320 0.001 0.000 0.310 26 A C -1.031 176.469 177.584 -0.141 0.000 1.075 26 A CA -0.507 51.464 52.037 -0.111 0.000 0.746 26 A CB 1.479 20.394 19.000 -0.142 0.000 1.277 26 A HN 1.242 nan 8.150 nan 0.000 0.425 27 V N 3.541 123.360 119.914 -0.159 0.000 2.357 27 V HA 0.355 4.475 4.120 0.001 0.000 0.284 27 V C -0.725 175.207 176.094 -0.269 0.000 1.018 27 V CA -0.438 61.767 62.300 -0.157 0.000 0.841 27 V CB 1.179 32.964 31.823 -0.063 0.000 0.991 27 V HN 0.656 nan 8.190 nan 0.000 0.437 28 I N 3.677 123.970 120.570 -0.463 0.000 2.328 28 I HA 0.381 4.552 4.170 0.001 0.000 0.287 28 I C -0.086 175.690 176.117 -0.569 0.000 1.012 28 I CA -0.424 60.472 61.300 -0.672 0.000 1.195 28 I CB 1.310 38.462 38.000 -1.413 0.000 1.350 28 I HN 0.542 nan 8.210 nan 0.000 0.464 29 D N 5.758 125.875 120.400 -0.472 0.000 2.347 29 D HA 0.193 4.834 4.640 0.001 0.000 0.235 29 D C 0.286 176.356 176.300 -0.382 0.000 1.149 29 D CA -0.244 53.406 54.000 -0.584 0.000 0.850 29 D CB 1.210 41.794 40.800 -0.360 0.000 1.061 29 D HN 0.528 nan 8.370 nan 0.000 0.487 30 C N 4.349 123.460 119.300 -0.316 0.000 2.754 30 C HA 0.255 4.716 4.460 0.001 0.000 0.276 30 C C 1.227 176.170 174.990 -0.079 0.000 1.264 30 C CA -0.482 58.468 59.018 -0.113 0.000 1.700 30 C CB -1.269 26.482 27.740 0.018 0.000 1.885 30 C HN 0.424 nan 8.230 nan 0.000 0.607 31 R N 1.776 122.207 120.500 -0.115 0.000 2.707 31 R HA 0.276 4.616 4.340 0.001 0.000 0.270 31 R C 0.535 176.799 176.300 -0.060 0.000 1.083 31 R CA 0.543 56.610 56.100 -0.056 0.000 1.182 31 R CB 0.566 30.839 30.300 -0.045 0.000 1.084 31 R HN 0.561 nan 8.270 nan 0.000 0.528 32 D N -0.746 119.634 120.400 -0.034 0.000 2.818 32 D HA -0.068 4.573 4.640 0.001 0.000 0.250 32 D C 1.168 177.445 176.300 -0.039 0.000 1.496 32 D CA 0.127 54.105 54.000 -0.036 0.000 1.192 32 D CB -0.444 40.347 40.800 -0.015 0.000 0.963 32 D HN 0.381 nan 8.370 nan 0.000 0.259 33 S N -0.032 115.655 115.700 -0.022 0.000 2.470 33 S HA -0.085 4.386 4.470 0.001 0.000 0.225 33 S C 1.224 175.814 174.600 -0.016 0.000 1.006 33 S CA 0.786 58.974 58.200 -0.019 0.000 0.934 33 S CB -0.509 62.687 63.200 -0.008 0.000 0.778 33 S HN 0.422 nan 8.310 nan 0.000 0.517 34 D N 0.931 121.325 120.400 -0.011 0.000 2.349 34 D HA -0.002 4.639 4.640 0.001 0.000 0.224 34 D C 1.704 177.982 176.300 -0.036 0.000 1.029 34 D CA -0.106 53.890 54.000 -0.007 0.000 0.879 34 D CB -0.464 40.349 40.800 0.022 0.000 0.906 34 D HN 0.275 nan 8.370 nan 0.000 0.528 35 R N 0.928 121.395 120.500 -0.056 0.000 2.127 35 R HA -0.129 4.212 4.340 0.001 0.000 0.238 35 R C 0.395 176.673 176.300 -0.036 0.000 1.134 35 R CA 1.199 57.247 56.100 -0.086 0.000 0.975 35 R CB -0.087 30.135 30.300 -0.129 0.000 0.865 35 R HN 0.107 nan 8.270 nan 0.000 0.447 36 D N -0.249 120.146 120.400 -0.008 0.000 2.371 36 D HA -0.064 4.576 4.640 0.001 0.000 0.221 36 D C 1.730 178.030 176.300 -0.000 0.000 0.986 36 D CA 0.407 54.440 54.000 0.055 0.000 0.899 36 D CB -0.297 40.528 40.800 0.041 0.000 0.902 36 D HN 0.280 nan 8.370 nan 0.000 0.530 37 C N 0.735 119.998 119.300 -0.060 0.000 2.398 37 C HA 0.172 4.632 4.460 0.001 0.000 0.279 37 C C 1.540 176.431 174.990 -0.164 0.000 1.250 37 C CA 0.764 59.731 59.018 -0.085 0.000 1.786 37 C CB -1.218 26.501 27.740 -0.035 0.000 2.018 37 C HN 0.503 nan 8.230 nan 0.000 0.494 38 G N -0.748 107.842 108.800 -0.351 0.000 2.337 38 G HA2 0.465 4.426 3.960 0.001 0.000 0.310 38 G HA3 0.465 4.426 3.960 0.001 0.000 0.310 38 G C -1.158 172.997 174.900 -1.242 0.000 1.534 38 G CA -0.279 44.494 45.100 -0.545 0.000 0.982 38 G HN 0.778 nan 8.290 nan 0.000 0.672 39 F N -0.991 118.444 119.950 -0.858 0.000 2.807 39 F HA 0.779 5.306 4.527 0.001 0.000 0.316 39 F C -1.039 174.760 175.800 -0.003 0.000 1.162 39 F CA -1.927 55.696 58.000 -0.630 0.000 0.910 39 F CB 0.786 39.589 39.000 -0.328 0.000 1.314 39 F HN 0.542 nan 8.300 nan 0.000 0.454 40 I N 3.002 123.818 120.570 0.410 0.000 2.428 40 I HA 0.290 4.461 4.170 0.001 0.000 0.289 40 I C 0.209 176.458 176.117 0.220 0.000 1.019 40 I CA -0.962 60.531 61.300 0.322 0.000 1.351 40 I CB 1.497 39.595 38.000 0.163 0.000 1.412 40 I HN 0.655 nan 8.210 nan 0.000 0.513 41 V N 8.586 128.449 119.914 -0.086 0.000 2.763 41 V HA 0.002 4.123 4.120 0.001 0.000 0.306 41 V C 0.952 176.955 176.094 -0.152 0.000 1.059 41 V CA 0.344 62.427 62.300 -0.362 0.000 1.138 41 V CB 0.124 31.334 31.823 -1.022 0.000 0.940 41 V HN 1.020 nan 8.190 nan 0.000 0.489 42 N N 2.161 120.781 118.700 -0.133 0.000 2.778 42 N HA -0.169 4.572 4.740 0.001 0.000 0.249 42 N C 0.436 175.879 175.510 -0.112 0.000 1.069 42 N CA 1.224 54.204 53.050 -0.117 0.000 0.831 42 N CB -1.687 36.738 38.487 -0.103 0.000 1.142 42 N HN 1.059 nan 8.380 nan 0.000 0.573 43 S N 0.311 115.958 115.700 -0.088 0.000 2.569 43 S HA 0.437 4.908 4.470 0.001 0.000 0.274 43 S C 0.549 175.036 174.600 -0.189 0.000 1.353 43 S CA -0.327 57.807 58.200 -0.111 0.000 1.023 43 S CB 1.180 64.368 63.200 -0.020 0.000 0.876 43 S HN 0.262 nan 8.310 nan 0.000 0.540 44 I N 1.957 122.393 120.570 -0.225 0.000 2.404 44 I HA 0.299 4.469 4.170 0.001 0.000 0.293 44 I C -0.130 175.824 176.117 -0.273 0.000 0.992 44 I CA -0.706 60.450 61.300 -0.240 0.000 1.149 44 I CB 1.601 39.455 38.000 -0.244 0.000 1.315 44 I HN 0.629 nan 8.210 nan 0.000 0.446 45 N N 7.573 126.119 118.700 -0.256 0.000 2.414 45 N HA 0.347 5.088 4.740 0.001 0.000 0.256 45 N C -0.980 174.397 175.510 -0.221 0.000 1.029 45 N CA -0.157 52.743 53.050 -0.249 0.000 0.948 45 N CB 0.755 39.094 38.487 -0.247 0.000 1.102 45 N HN 0.387 nan 8.380 nan 0.000 0.496 46 M N 4.897 124.368 119.600 -0.215 0.000 2.182 46 M HA 0.322 4.803 4.480 0.001 0.000 0.285 46 M C -2.473 173.762 176.300 -0.108 0.000 0.956 46 M CA -1.939 53.248 55.300 -0.188 0.000 0.878 46 M CB 0.939 33.423 32.600 -0.194 0.000 1.373 46 M HN 0.205 nan 8.290 nan 0.000 0.393 47 P HA 0.120 nan 4.420 nan 0.000 0.266 47 P C 0.839 178.154 177.300 0.025 0.000 1.215 47 P CA 0.347 63.421 63.100 -0.043 0.000 0.763 47 P CB 0.574 32.245 31.700 -0.050 0.000 0.806 48 T N 3.217 117.812 114.554 0.069 0.000 2.759 48 T HA -0.171 4.180 4.350 0.001 0.000 0.269 48 T C 1.629 176.388 174.700 0.099 0.000 1.042 48 T CA 0.935 63.115 62.100 0.134 0.000 1.140 48 T CB -0.601 68.332 68.868 0.109 0.000 0.864 48 T HN 0.421 nan 8.240 nan 0.000 0.455 49 I N 1.258 121.861 120.570 0.055 0.000 2.335 49 I HA -0.203 3.968 4.170 0.001 0.000 0.251 49 I C 1.963 178.103 176.117 0.039 0.000 1.129 49 I CA 1.611 62.935 61.300 0.041 0.000 1.402 49 I CB 0.029 38.042 38.000 0.023 0.000 1.069 49 I HN 0.340 nan 8.210 nan 0.000 0.424 50 S N -2.017 113.701 115.700 0.031 0.000 2.649 50 S HA 0.154 4.625 4.470 0.001 0.000 0.246 50 S C 0.667 175.280 174.600 0.021 0.000 1.057 50 S CA -0.560 57.652 58.200 0.020 0.000 1.051 50 S CB -0.616 62.581 63.200 -0.004 0.000 1.018 50 S HN 0.301 nan 8.310 nan 0.000 0.569 51 C N 4.532 123.844 119.300 0.020 0.000 2.611 51 C HA 0.482 4.943 4.460 0.001 0.000 0.416 51 C C 1.431 176.480 174.990 0.098 0.000 1.366 51 C CA 0.068 59.061 59.018 -0.041 0.000 1.761 51 C CB -0.555 27.003 27.740 -0.304 0.000 2.619 51 C HN 0.707 nan 8.230 nan 0.000 0.606 52 T N 0.025 114.602 114.554 0.040 0.000 2.927 52 T HA 0.249 4.600 4.350 0.001 0.000 0.281 52 T C 0.988 175.820 174.700 0.220 0.000 0.998 52 T CA -0.557 61.611 62.100 0.115 0.000 1.019 52 T CB 1.106 70.006 68.868 0.053 0.000 1.061 52 T HN 0.788 nan 8.240 nan 0.000 0.518 53 E N 0.466 120.794 120.200 0.214 0.000 2.097 53 E HA -0.244 4.107 4.350 0.001 0.000 0.196 53 E C 1.721 178.434 176.600 0.189 0.000 1.000 53 E CA 1.647 58.185 56.400 0.230 0.000 0.804 53 E CB -0.042 29.728 29.700 0.117 0.000 0.740 53 E HN 0.794 nan 8.360 nan 0.000 0.454 54 E N -0.236 120.030 120.200 0.109 0.000 2.153 54 E HA -0.187 4.164 4.350 0.001 0.000 0.194 54 E C 2.166 178.808 176.600 0.069 0.000 0.988 54 E CA 1.124 57.570 56.400 0.077 0.000 0.811 54 E CB -0.105 29.621 29.700 0.044 0.000 0.746 54 E HN 0.420 nan 8.360 nan 0.000 0.466 55 M N -0.381 119.237 119.600 0.030 0.000 2.175 55 M HA -0.136 4.345 4.480 0.001 0.000 0.264 55 M C 1.820 178.087 176.300 -0.055 0.000 1.063 55 M CA 1.426 56.688 55.300 -0.063 0.000 1.119 55 M CB -0.291 32.193 32.600 -0.194 0.000 1.377 55 M HN 0.124 nan 8.290 nan 0.000 0.415 56 Y N 0.608 120.987 120.300 0.131 0.000 2.242 56 Y HA -0.188 4.363 4.550 0.001 0.000 0.291 56 Y C 2.317 178.349 175.900 0.219 0.000 1.137 56 Y CA 1.275 59.514 58.100 0.231 0.000 1.181 56 Y CB -0.363 38.225 38.460 0.214 0.000 0.989 56 Y HN 0.278 nan 8.280 nan 0.000 0.527 57 E N 0.363 120.722 120.200 0.266 0.000 2.077 57 E HA -0.265 4.086 4.350 0.001 0.000 0.193 57 E C 2.086 178.790 176.600 0.174 0.000 0.989 57 E CA 1.496 58.002 56.400 0.176 0.000 0.800 57 E CB -0.136 29.633 29.700 0.115 0.000 0.746 57 E HN 0.366 nan 8.360 nan 0.000 0.452 58 K N 1.180 121.663 120.400 0.137 0.000 2.057 58 K HA -0.135 4.186 4.320 0.001 0.000 0.207 58 K C 2.130 178.813 176.600 0.138 0.000 1.049 58 K CA 0.932 57.285 56.287 0.111 0.000 0.931 58 K CB -0.133 32.402 32.500 0.059 0.000 0.714 58 K HN 0.098 nan 8.250 nan 0.000 0.440 59 L N 0.413 121.741 121.223 0.174 0.000 2.056 59 L HA -0.117 4.223 4.340 0.001 0.000 0.207 59 L C 2.438 179.531 176.870 0.372 0.000 1.078 59 L CA 1.406 56.370 54.840 0.206 0.000 0.749 59 L CB -0.596 41.600 42.059 0.228 0.000 0.901 59 L HN 0.423 nan 8.230 nan 0.000 0.433 60 A N 0.265 123.391 122.820 0.510 0.000 1.884 60 A HA -0.338 3.982 4.320 0.001 0.000 0.219 60 A C 2.348 180.006 177.584 0.123 0.000 1.197 60 A CA 2.423 54.667 52.037 0.346 0.000 0.637 60 A CB -0.647 18.415 19.000 0.104 0.000 0.827 60 A HN 0.441 nan 8.150 nan 0.000 0.450 61 K N -1.365 119.137 120.400 0.169 0.000 2.026 61 K HA -0.147 4.174 4.320 0.001 0.000 0.208 61 K C 2.104 178.744 176.600 0.066 0.000 1.048 61 K CA 1.931 58.279 56.287 0.101 0.000 0.929 61 K CB -0.415 32.207 32.500 0.203 0.000 0.713 61 K HN 0.459 nan 8.250 nan 0.000 0.439 62 T N 1.725 116.333 114.554 0.090 0.000 2.720 62 T HA -0.110 4.241 4.350 0.001 0.000 0.268 62 T C 1.718 176.439 174.700 0.035 0.000 1.037 62 T CA 1.311 63.444 62.100 0.055 0.000 1.144 62 T CB -0.070 68.824 68.868 0.043 0.000 0.864 62 T HN 0.175 nan 8.240 nan 0.000 0.444 63 L N -0.395 120.872 121.223 0.073 0.000 2.179 63 L HA 0.069 4.410 4.340 0.001 0.000 0.208 63 L C 2.208 179.086 176.870 0.013 0.000 1.096 63 L CA 0.781 55.652 54.840 0.053 0.000 0.779 63 L CB -0.492 41.646 42.059 0.131 0.000 0.922 63 L HN 0.198 nan 8.230 nan 0.000 0.443 64 F N 1.532 121.381 119.950 -0.169 0.000 2.069 64 F HA -0.238 4.289 4.527 0.001 0.000 0.298 64 F C 2.487 178.191 175.800 -0.161 0.000 1.113 64 F CA 1.764 59.588 58.000 -0.294 0.000 1.214 64 F CB -0.174 38.312 39.000 -0.857 0.000 0.978 64 F HN 0.050 nan 8.300 nan 0.000 0.474 65 E N -0.126 120.019 120.200 -0.092 0.000 2.153 65 E HA -0.226 4.125 4.350 0.001 0.000 0.194 65 E C 1.760 178.282 176.600 -0.130 0.000 0.988 65 E CA 1.403 57.751 56.400 -0.087 0.000 0.811 65 E CB -0.386 29.342 29.700 0.046 0.000 0.746 65 E HN 0.626 nan 8.360 nan 0.000 0.466 66 E N 0.713 120.849 120.200 -0.107 0.000 2.511 66 E HA -0.062 4.289 4.350 0.001 0.000 0.196 66 E C -0.253 176.266 176.600 -0.135 0.000 1.066 66 E CA 0.015 56.357 56.400 -0.098 0.000 0.871 66 E CB -0.069 29.593 29.700 -0.064 0.000 0.863 66 E HN 0.048 nan 8.360 nan 0.000 0.520 67 K N 1.044 121.304 120.400 -0.234 0.000 3.035 67 K HA -0.176 4.145 4.320 0.001 0.000 0.262 67 K C -0.675 175.844 176.600 -0.136 0.000 1.024 67 K CA 0.559 56.696 56.287 -0.250 0.000 0.748 67 K CB -0.958 31.429 32.500 -0.188 0.000 1.247 67 K HN -0.004 nan 8.250 nan 0.000 0.482 68 K N 1.063 121.408 120.400 -0.092 0.000 2.436 68 K HA -0.014 4.307 4.320 0.001 0.000 0.275 68 K C 0.826 177.435 176.600 0.016 0.000 0.999 68 K CA 0.421 56.694 56.287 -0.024 0.000 0.980 68 K CB 0.546 33.051 32.500 0.008 0.000 0.919 68 K HN 0.322 nan 8.250 nan 0.000 0.484 69 E N 0.920 121.143 120.200 0.038 0.000 2.447 69 E HA 0.090 4.441 4.350 0.001 0.000 0.204 69 E C -0.373 176.316 176.600 0.149 0.000 0.977 69 E CA 0.117 56.566 56.400 0.081 0.000 0.950 69 E CB 0.388 30.122 29.700 0.057 0.000 0.975 69 E HN 0.232 nan 8.360 nan 0.000 0.496 70 L N 0.259 121.564 121.223 0.136 0.000 2.431 70 L HA 0.576 4.917 4.340 0.001 0.000 0.266 70 L C -1.125 175.851 176.870 0.176 0.000 0.978 70 L CA -0.726 54.241 54.840 0.212 0.000 0.822 70 L CB 2.248 44.356 42.059 0.082 0.000 1.310 70 L HN -0.167 nan 8.230 nan 0.000 0.409 71 A N 2.876 125.864 122.820 0.280 0.000 2.332 71 A HA 0.817 5.137 4.320 0.001 0.000 0.300 71 A C -1.129 176.608 177.584 0.254 0.000 1.153 71 A CA -0.547 51.572 52.037 0.137 0.000 0.764 71 A CB 1.318 20.368 19.000 0.084 0.000 1.174 71 A HN 0.370 nan 8.150 nan 0.000 0.467 72 V N 3.437 123.402 119.914 0.085 0.000 2.347 72 V HA 0.404 4.524 4.120 0.001 0.000 0.280 72 V C -0.868 175.245 176.094 0.032 0.000 1.021 72 V CA -0.225 62.169 62.300 0.157 0.000 0.847 72 V CB 0.511 32.369 31.823 0.058 0.000 0.990 72 V HN 0.707 nan 8.190 nan 0.000 0.444 73 F N 4.641 124.594 119.950 0.005 0.000 2.394 73 F HA 0.646 5.173 4.527 0.001 0.000 0.340 73 F C 0.462 176.282 175.800 0.034 0.000 1.105 73 F CA -0.273 57.697 58.000 -0.051 0.000 1.124 73 F CB 1.064 39.997 39.000 -0.112 0.000 1.145 73 F HN 0.768 nan 8.300 nan 0.000 0.505 74 H N 0.616 119.732 119.070 0.077 0.000 2.980 74 H HA 0.732 5.288 4.556 0.001 0.000 0.367 74 H C -0.653 174.742 175.328 0.110 0.000 1.206 74 H CA -1.348 54.761 56.048 0.103 0.000 1.126 74 H CB 1.288 31.108 29.762 0.096 0.000 1.838 74 H HN 0.740 nan 8.280 nan 0.000 0.552 75 C N 0.293 119.725 119.300 0.220 0.000 4.334 75 C HA 0.928 5.388 4.460 0.001 0.000 0.217 75 C C 2.020 177.223 174.990 0.355 0.000 3.698 75 C CA 0.345 59.450 59.018 0.144 0.000 1.802 75 C CB 0.745 28.532 27.740 0.079 0.000 4.505 75 C HN 0.996 nan 8.230 nan 0.000 0.490 76 A N 0.074 123.048 122.820 0.257 0.000 1.878 76 A HA 0.109 4.429 4.320 0.001 0.000 0.213 76 A C 1.997 179.747 177.584 0.277 0.000 1.192 76 A CA 1.522 53.741 52.037 0.304 0.000 0.619 76 A CB -0.744 18.378 19.000 0.203 0.000 0.837 76 A HN 0.868 nan 8.150 nan 0.000 0.446 77 Q N -1.454 118.467 119.800 0.202 0.000 2.214 77 Q HA 0.236 4.577 4.340 0.001 0.000 0.229 77 Q C -0.105 175.999 176.000 0.173 0.000 0.835 77 Q CA 0.380 56.283 55.803 0.167 0.000 0.953 77 Q CB 0.948 29.757 28.738 0.120 0.000 1.131 77 Q HN 0.424 nan 8.270 nan 0.000 0.501 78 S N 0.460 116.272 115.700 0.188 0.000 3.641 78 S HA -0.160 4.310 4.470 0.001 0.000 0.346 78 S C 0.654 175.355 174.600 0.168 0.000 1.074 78 S CA 0.412 58.722 58.200 0.183 0.000 1.026 78 S CB -1.280 62.060 63.200 0.234 0.000 0.908 78 S HN 0.428 nan 8.310 nan 0.000 0.479 79 L N -1.545 119.757 121.223 0.131 0.000 2.388 79 L HA 0.152 4.493 4.340 0.001 0.000 0.209 79 L C 1.692 178.620 176.870 0.096 0.000 1.061 79 L CA 0.683 55.593 54.840 0.117 0.000 0.834 79 L CB 0.029 42.143 42.059 0.092 0.000 1.029 79 L HN 0.382 nan 8.230 nan 0.000 0.473 80 V N -1.300 118.661 119.914 0.078 0.000 3.278 80 V HA 0.073 4.194 4.120 0.001 0.000 0.215 80 V C 2.089 178.211 176.094 0.047 0.000 1.287 80 V CA 0.134 62.470 62.300 0.060 0.000 1.302 80 V CB 0.095 31.952 31.823 0.056 0.000 1.228 80 V HN 0.130 nan 8.190 nan 0.000 0.523 81 R N 0.809 121.342 120.500 0.055 0.000 2.093 81 R HA 0.105 4.446 4.340 0.001 0.000 0.224 81 R C 2.322 178.652 176.300 0.050 0.000 1.101 81 R CA 1.397 57.528 56.100 0.052 0.000 0.979 81 R CB -0.411 29.921 30.300 0.053 0.000 0.877 81 R HN 0.524 nan 8.270 nan 0.000 0.441 82 A N 2.086 124.934 122.820 0.048 0.000 1.854 82 A HA -0.028 4.293 4.320 0.001 0.000 0.214 82 A C -0.514 177.001 177.584 -0.114 0.000 1.192 82 A CA 0.858 52.925 52.037 0.050 0.000 0.611 82 A CB -1.292 17.753 19.000 0.075 0.000 0.832 82 A HN 0.163 nan 8.150 nan 0.000 0.442 83 P HA -0.144 nan 4.420 nan 0.000 0.218 83 P C 0.949 178.126 177.300 -0.205 0.000 1.149 83 P CA 1.319 64.165 63.100 -0.423 0.000 0.817 83 P CB -0.123 31.417 31.700 -0.266 0.000 0.785 84 K N -0.098 120.256 120.400 -0.077 0.000 2.057 84 K HA -0.076 4.245 4.320 0.001 0.000 0.207 84 K C 2.508 179.041 176.600 -0.111 0.000 1.049 84 K CA 1.689 57.942 56.287 -0.057 0.000 0.931 84 K CB -0.998 31.497 32.500 -0.009 0.000 0.714 84 K HN 0.157 nan 8.250 nan 0.000 0.440 85 G N 1.037 109.804 108.800 -0.054 0.000 2.418 85 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 85 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 85 G C 1.606 176.277 174.900 -0.381 0.000 1.158 85 G CA 0.964 46.080 45.100 0.027 0.000 0.771 85 G HN 0.363 nan 8.290 nan 0.000 0.545 86 A N 0.990 123.385 122.820 -0.709 0.000 1.929 86 A HA -0.030 4.290 4.320 0.001 0.000 0.216 86 A C 2.290 179.669 177.584 -0.342 0.000 1.176 86 A CA 1.681 53.086 52.037 -1.053 0.000 0.628 86 A CB -0.377 18.076 19.000 -0.913 0.000 0.816 86 A HN 0.324 nan 8.150 nan 0.000 0.444 87 N N 0.056 118.659 118.700 -0.162 0.000 2.084 87 N HA -0.138 4.602 4.740 0.001 0.000 0.190 87 N C 1.849 177.251 175.510 -0.180 0.000 1.030 87 N CA 1.456 54.464 53.050 -0.070 0.000 0.849 87 N CB -0.404 38.071 38.487 -0.019 0.000 1.012 87 N HN 0.508 nan 8.380 nan 0.000 0.423 88 R N -0.392 119.926 120.500 -0.304 0.000 2.096 88 R HA -0.081 4.260 4.340 0.001 0.000 0.235 88 R C 2.034 178.111 176.300 -0.373 0.000 1.127 88 R CA 0.966 56.779 56.100 -0.480 0.000 0.968 88 R CB -0.383 29.327 30.300 -0.982 0.000 0.861 88 R HN 0.219 nan 8.270 nan 0.000 0.440 89 F N 1.036 120.755 119.950 -0.385 0.000 2.163 89 F HA -0.011 4.516 4.527 0.001 0.000 0.297 89 F C 2.178 177.952 175.800 -0.043 0.000 1.094 89 F CA 1.149 59.111 58.000 -0.064 0.000 1.290 89 F CB -0.329 38.746 39.000 0.126 0.000 1.017 89 F HN -0.041 nan 8.300 nan 0.000 0.483 90 A N 0.261 122.972 122.820 -0.182 0.000 1.933 90 A HA -0.112 4.209 4.320 0.001 0.000 0.218 90 A C 2.042 179.496 177.584 -0.217 0.000 1.175 90 A CA 1.539 53.450 52.037 -0.211 0.000 0.628 90 A CB -1.017 17.926 19.000 -0.095 0.000 0.814 90 A HN 0.400 nan 8.150 nan 0.000 0.444 91 L N -0.540 120.575 121.223 -0.180 0.000 2.056 91 L HA -0.034 4.307 4.340 0.001 0.000 0.207 91 L C 2.942 179.726 176.870 -0.143 0.000 1.078 91 L CA 1.730 56.483 54.840 -0.145 0.000 0.749 91 L CB -1.356 40.625 42.059 -0.130 0.000 0.901 91 L HN 0.404 nan 8.230 nan 0.000 0.433 92 A N -1.306 121.423 122.820 -0.153 0.000 1.883 92 A HA -0.267 4.053 4.320 0.001 0.000 0.217 92 A C 2.233 179.728 177.584 -0.147 0.000 1.186 92 A CA 1.686 53.663 52.037 -0.101 0.000 0.624 92 A CB -0.507 18.490 19.000 -0.005 0.000 0.822 92 A HN 0.510 nan 8.150 nan 0.000 0.444 93 Q N -0.854 118.782 119.800 -0.272 0.000 2.061 93 Q HA -0.230 4.111 4.340 0.001 0.000 0.204 93 Q C 2.249 178.162 176.000 -0.145 0.000 0.984 93 Q CA 1.980 57.668 55.803 -0.192 0.000 0.846 93 Q CB -0.167 28.371 28.738 -0.332 0.000 0.902 93 Q HN 0.730 nan 8.270 nan 0.000 0.421 94 K N 1.158 121.466 120.400 -0.153 0.000 2.026 94 K HA -0.205 4.116 4.320 0.001 0.000 0.208 94 K C 2.062 178.578 176.600 -0.141 0.000 1.048 94 K CA 1.520 57.728 56.287 -0.131 0.000 0.929 94 K CB -0.045 32.387 32.500 -0.112 0.000 0.713 94 K HN -0.045 nan 8.250 nan 0.000 0.439 95 K N 0.588 120.911 120.400 -0.129 0.000 2.097 95 K HA -0.130 4.191 4.320 0.001 0.000 0.206 95 K C 1.776 178.278 176.600 -0.163 0.000 1.049 95 K CA 1.376 57.591 56.287 -0.120 0.000 0.933 95 K CB -0.020 32.427 32.500 -0.089 0.000 0.717 95 K HN 0.217 nan 8.250 nan 0.000 0.442 96 L N -0.558 120.535 121.223 -0.216 0.000 2.446 96 L HA 0.146 4.487 4.340 0.001 0.000 0.219 96 L C 1.005 177.535 176.870 -0.567 0.000 1.116 96 L CA 0.533 55.169 54.840 -0.340 0.000 0.844 96 L CB 0.193 42.063 42.059 -0.315 0.000 0.970 96 L HN 0.628 nan 8.230 nan 0.000 0.457 97 G N -0.718 107.812 108.800 -0.451 0.000 2.140 97 G HA2 -0.267 3.694 3.960 0.001 0.000 0.211 97 G HA3 -0.267 3.694 3.960 0.001 0.000 0.211 97 G C -0.243 174.394 174.900 -0.438 0.000 1.013 97 G CA -0.529 44.328 45.100 -0.405 0.000 0.705 97 G HN 0.282 nan 8.290 nan 0.000 0.508 98 Y N -1.919 118.248 120.300 -0.222 0.000 2.457 98 Y HA 0.621 5.171 4.550 0.001 0.000 0.333 98 Y C 0.909 176.740 175.900 -0.114 0.000 1.119 98 Y CA -0.679 57.281 58.100 -0.233 0.000 1.143 98 Y CB 2.416 40.721 38.460 -0.259 0.000 1.230 98 Y HN 0.095 nan 8.280 nan 0.000 0.469 99 V N 2.530 122.538 119.914 0.157 0.000 3.392 99 V HA 0.297 4.418 4.120 0.001 0.000 0.294 99 V C -1.228 174.968 176.094 0.170 0.000 1.561 99 V CA 0.145 62.512 62.300 0.111 0.000 1.056 99 V CB 0.348 32.207 31.823 0.061 0.000 0.882 99 V HN 0.479 nan 8.190 nan 0.000 0.440 100 L N 2.901 124.288 121.223 0.272 0.000 2.354 100 L HA 0.683 5.024 4.340 0.001 0.000 0.269 100 L C -2.421 174.639 176.870 0.316 0.000 1.005 100 L CA -2.424 52.581 54.840 0.274 0.000 0.819 100 L CB 2.180 44.400 42.059 0.268 0.000 1.311 100 L HN -0.018 nan 8.230 nan 0.000 0.423 101 P HA 0.162 nan 4.420 nan 0.000 0.272 101 P C -0.816 176.659 177.300 0.291 0.000 1.223 101 P CA -0.412 62.850 63.100 0.269 0.000 0.784 101 P CB 0.928 32.785 31.700 0.261 0.000 0.923 102 A N 2.563 125.533 122.820 0.249 0.000 2.406 102 A HA 0.370 4.691 4.320 0.001 0.000 0.243 102 A C -0.028 177.686 177.584 0.217 0.000 1.082 102 A CA -0.244 51.902 52.037 0.182 0.000 0.786 102 A CB -0.045 19.056 19.000 0.169 0.000 1.029 102 A HN 0.391 nan 8.150 nan 0.000 0.495 103 V N 1.556 121.465 119.914 -0.009 0.000 2.495 103 V HA 0.508 4.628 4.120 0.001 0.000 0.298 103 V C -1.063 174.904 176.094 -0.212 0.000 1.031 103 V CA -0.219 62.146 62.300 0.108 0.000 0.871 103 V CB 0.805 32.738 31.823 0.183 0.000 0.988 103 V HN 0.773 nan 8.190 nan 0.000 0.432 104 Y N 2.133 122.550 120.300 0.196 0.000 2.545 104 Y HA 0.698 5.248 4.550 0.001 0.000 0.348 104 Y C -0.182 175.749 175.900 0.052 0.000 1.002 104 Y CA -1.047 57.125 58.100 0.120 0.000 1.039 104 Y CB 2.377 40.909 38.460 0.119 0.000 1.271 104 Y HN 0.342 nan 8.280 nan 0.000 0.467 105 V N 3.588 123.511 119.914 0.016 0.000 2.417 105 V HA 0.251 4.371 4.120 0.001 0.000 0.291 105 V C -0.644 175.541 176.094 0.152 0.000 1.024 105 V CA -0.874 61.370 62.300 -0.093 0.000 0.861 105 V CB 1.630 33.093 31.823 -0.600 0.000 0.985 105 V HN 0.554 nan 8.190 nan 0.000 0.436 106 L N 5.897 127.246 121.223 0.210 0.000 2.485 106 L HA 0.354 4.695 4.340 0.001 0.000 0.279 106 L C 0.584 177.631 176.870 0.294 0.000 1.124 106 L CA 0.079 55.058 54.840 0.232 0.000 0.888 106 L CB 0.067 42.221 42.059 0.158 0.000 1.217 106 L HN 0.672 nan 8.230 nan 0.000 0.464 107 R N 4.654 125.363 120.500 0.347 0.000 2.504 107 R HA 0.346 4.687 4.340 0.001 0.000 0.291 107 R C 1.251 177.678 176.300 0.210 0.000 0.974 107 R CA 1.247 57.535 56.100 0.313 0.000 1.077 107 R CB -0.178 30.253 30.300 0.220 0.000 0.926 107 R HN 0.984 nan 8.270 nan 0.000 0.407 108 G N 1.934 110.844 108.800 0.184 0.000 2.199 108 G HA2 -0.188 3.773 3.960 0.001 0.000 0.254 108 G HA3 -0.188 3.773 3.960 0.001 0.000 0.254 108 G C 0.851 175.858 174.900 0.179 0.000 0.982 108 G CA 0.113 45.298 45.100 0.142 0.000 0.632 108 G HN 1.508 nan 8.290 nan 0.000 0.529 109 G N -1.093 107.842 108.800 0.225 0.000 2.697 109 G HA2 -0.238 3.723 3.960 0.001 0.000 0.240 109 G HA3 -0.238 3.723 3.960 0.001 0.000 0.240 109 G C 0.983 176.052 174.900 0.282 0.000 1.346 109 G CA 0.706 45.978 45.100 0.287 0.000 0.887 109 G HN 1.411 nan 8.290 nan 0.000 0.569 110 W N 0.791 122.206 121.300 0.191 0.000 2.321 110 W HA -0.130 4.531 4.660 0.001 0.000 0.306 110 W C 2.261 178.951 176.519 0.285 0.000 1.217 110 W CA 2.398 59.844 57.345 0.168 0.000 1.257 110 W CB -0.175 29.415 29.460 0.217 0.000 1.145 110 W HN 0.844 nan 8.180 nan 0.000 0.509 111 E N 0.362 120.677 120.200 0.192 0.000 2.058 111 E HA -0.214 4.137 4.350 0.001 0.000 0.194 111 E C 2.430 179.063 176.600 0.054 0.000 0.997 111 E CA 1.700 58.158 56.400 0.097 0.000 0.801 111 E CB -0.559 29.235 29.700 0.157 0.000 0.746 111 E HN 0.260 nan 8.360 nan 0.000 0.450 112 A N 0.765 123.638 122.820 0.089 0.000 1.930 112 A HA -0.153 4.168 4.320 0.001 0.000 0.217 112 A C 1.955 179.592 177.584 0.088 0.000 1.175 112 A CA 0.876 52.966 52.037 0.089 0.000 0.627 112 A CB -0.617 18.445 19.000 0.103 0.000 0.815 112 A HN 0.310 nan 8.150 nan 0.000 0.443 113 F N -0.862 119.028 119.950 -0.099 0.000 2.075 113 F HA -0.198 4.329 4.527 0.001 0.000 0.297 113 F C 2.135 177.788 175.800 -0.245 0.000 1.113 113 F CA 1.967 59.889 58.000 -0.131 0.000 1.218 113 F CB -0.656 38.213 39.000 -0.218 0.000 0.984 113 F HN 0.345 nan 8.300 nan 0.000 0.472 114 Y N -0.155 119.774 120.300 -0.619 0.000 2.224 114 Y HA -0.275 4.276 4.550 0.001 0.000 0.289 114 Y C 2.754 178.456 175.900 -0.330 0.000 1.146 114 Y CA 2.245 59.961 58.100 -0.641 0.000 1.182 114 Y CB -0.812 37.168 38.460 -0.800 0.000 0.983 114 Y HN 0.305 nan 8.280 nan 0.000 0.524 115 H N -0.439 118.543 119.070 -0.147 0.000 2.352 115 H HA -0.243 4.313 4.556 0.001 0.000 0.299 115 H C 2.255 177.412 175.328 -0.285 0.000 1.097 115 H CA 2.453 58.420 56.048 -0.136 0.000 1.311 115 H CB -0.220 29.499 29.762 -0.072 0.000 1.377 115 H HN 0.476 nan 8.280 nan 0.000 0.504 116 M N -1.644 117.741 119.600 -0.360 0.000 2.394 116 M HA -0.037 4.444 4.480 0.001 0.000 0.266 116 M C 0.680 176.494 176.300 -0.811 0.000 1.098 116 M CA 1.433 56.404 55.300 -0.548 0.000 1.149 116 M CB 0.403 32.691 32.600 -0.520 0.000 1.369 116 M HN 0.300 nan 8.290 nan 0.000 0.450 117 Y N -1.341 118.596 120.300 -0.604 0.000 2.527 117 Y HA 0.372 4.922 4.550 0.001 0.000 0.247 117 Y C 2.013 177.486 175.900 -0.712 0.000 1.138 117 Y CA 0.023 57.743 58.100 -0.633 0.000 1.228 117 Y CB 0.417 38.384 38.460 -0.823 0.000 1.252 117 Y HN 0.283 nan 8.280 nan 0.000 0.531 118 G N 0.576 108.857 108.800 -0.865 0.000 2.443 118 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 118 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 118 G C 1.027 175.563 174.900 -0.606 0.000 1.131 118 G CA 1.539 45.877 45.100 -1.269 0.000 0.775 118 G HN 0.470 nan 8.290 nan 0.000 0.547 119 D N 0.182 120.325 120.400 -0.429 0.000 2.338 119 D HA -0.046 4.595 4.640 0.001 0.000 0.208 119 D C 2.354 178.538 176.300 -0.193 0.000 0.997 119 D CA 0.964 54.813 54.000 -0.251 0.000 0.880 119 D CB -0.575 40.105 40.800 -0.200 0.000 0.980 119 D HN 0.393 nan 8.370 nan 0.000 0.509 120 V N -2.638 117.157 119.914 -0.199 0.000 3.174 120 V HA 0.357 4.478 4.120 0.001 0.000 0.254 120 V C 0.785 176.838 176.094 -0.069 0.000 1.120 120 V CA 0.059 62.288 62.300 -0.119 0.000 1.114 120 V CB -0.235 31.525 31.823 -0.105 0.000 0.756 120 V HN -0.050 nan 8.190 nan 0.000 0.467 121 R N 0.967 121.416 120.500 -0.085 0.000 2.701 121 R HA 0.335 4.676 4.340 0.001 0.000 0.281 121 R C -2.234 174.005 176.300 -0.100 0.000 1.367 121 R CA -1.267 54.789 56.100 -0.073 0.000 1.510 121 R CB 0.519 30.765 30.300 -0.088 0.000 1.306 121 R HN 0.395 nan 8.270 nan 0.000 0.682 122 P HA -0.118 nan 4.420 nan 0.000 0.230 122 P C 0.426 177.695 177.300 -0.052 0.000 1.158 122 P CA 0.935 63.991 63.100 -0.074 0.000 0.769 122 P CB 0.267 31.924 31.700 -0.072 0.000 0.807 123 D N 0.306 120.688 120.400 -0.031 0.000 2.264 123 D HA -0.121 4.520 4.640 0.001 0.000 0.208 123 D C 1.807 178.169 176.300 0.103 0.000 0.966 123 D CA 0.757 54.760 54.000 0.004 0.000 0.864 123 D CB -0.966 39.850 40.800 0.026 0.000 0.933 123 D HN 0.278 nan 8.370 nan 0.000 0.499 124 L N -0.824 120.465 121.223 0.110 0.000 2.558 124 L HA 0.103 4.444 4.340 0.001 0.000 0.225 124 L C 0.546 177.662 176.870 0.410 0.000 1.128 124 L CA 0.166 55.154 54.840 0.248 0.000 0.868 124 L CB -0.107 42.056 42.059 0.174 0.000 1.006 124 L HN -0.083 nan 8.230 nan 0.000 0.454 125 M N -0.359 119.417 119.600 0.293 0.000 2.238 125 M HA 0.365 4.845 4.480 0.001 0.000 0.350 125 M C -1.023 175.321 176.300 0.073 0.000 1.138 125 M CA -0.549 54.985 55.300 0.389 0.000 1.040 125 M CB 0.945 33.795 32.600 0.416 0.000 1.639 125 M HN -0.211 nan 8.290 nan 0.000 0.451 126 Y N 0.999 121.163 120.300 -0.228 0.000 2.524 126 Y HA 0.764 5.314 4.550 0.001 0.000 0.344 126 Y C 0.213 175.615 175.900 -0.830 0.000 1.012 126 Y CA -1.106 56.676 58.100 -0.531 0.000 1.068 126 Y CB 1.929 39.998 38.460 -0.652 0.000 1.249 126 Y HN 0.560 nan 8.280 nan 0.000 0.468 127 V N -0.970 118.725 119.914 -0.366 0.000 3.167 127 V HA 0.724 4.845 4.120 0.001 0.000 0.310 127 V C -1.331 174.794 176.094 0.053 0.000 1.207 127 V CA -1.521 60.658 62.300 -0.202 0.000 1.059 127 V CB 2.400 34.167 31.823 -0.093 0.000 1.079 127 V HN 0.657 nan 8.190 nan 0.000 0.446 128 K N 1.459 121.948 120.400 0.148 0.000 2.376 128 K HA 0.700 5.020 4.320 0.001 0.000 0.257 128 K C -1.597 175.052 176.600 0.083 0.000 0.939 128 K CA -0.482 55.903 56.287 0.162 0.000 0.809 128 K CB 1.947 34.564 32.500 0.194 0.000 1.121 128 K HN 0.679 nan 8.250 nan 0.000 0.425 129 L N 3.130 124.390 121.223 0.061 0.000 2.406 129 L HA 0.500 4.841 4.340 0.001 0.000 0.272 129 L C 0.270 177.160 176.870 0.032 0.000 0.980 129 L CA 0.299 55.161 54.840 0.037 0.000 0.831 129 L CB 1.276 43.350 42.059 0.025 0.000 1.253 129 L HN 0.988 nan 8.230 nan 0.000 0.406 130 G N 5.401 114.216 108.800 0.025 0.000 3.110 130 G HA2 -0.200 3.761 3.960 0.001 0.000 0.238 130 G HA3 -0.200 3.761 3.960 0.001 0.000 0.238 130 G C -2.159 172.751 174.900 0.017 0.000 1.647 130 G CA 0.189 45.300 45.100 0.020 0.000 1.146 130 G HN 0.471 nan 8.290 nan 0.000 0.545 131 P HA 0.198 nan 4.420 nan 0.000 0.211 131 P C 0.970 178.276 177.300 0.010 0.000 1.188 131 P CA 2.249 65.356 63.100 0.012 0.000 0.904 131 P CB -0.083 31.624 31.700 0.011 0.000 0.765 132 E N -1.842 118.365 120.200 0.012 0.000 2.571 132 E HA 0.147 4.498 4.350 0.001 0.000 0.222 132 E C -0.551 176.058 176.600 0.014 0.000 0.904 132 E CA -0.229 56.177 56.400 0.009 0.000 1.157 132 E CB 0.255 29.958 29.700 0.004 0.000 1.158 132 E HN 0.234 nan 8.360 nan 0.000 0.540 133 Q N 0.507 120.321 119.800 0.023 0.000 2.089 133 Q HA -0.090 4.251 4.340 0.001 0.000 0.272 133 Q C -0.928 175.104 176.000 0.054 0.000 0.858 133 Q CA 0.170 55.995 55.803 0.038 0.000 0.508 133 Q CB -0.989 27.772 28.738 0.039 0.000 0.607 133 Q HN 0.132 nan 8.270 nan 0.000 0.320 134 K N 1.964 122.399 120.400 0.058 0.000 2.249 134 K HA 0.402 4.723 4.320 0.001 0.000 0.280 134 K C -0.095 176.569 176.600 0.108 0.000 1.033 134 K CA -0.640 55.690 56.287 0.071 0.000 0.946 134 K CB 0.635 33.166 32.500 0.052 0.000 1.005 134 K HN 0.444 nan 8.250 nan 0.000 0.469 135 L N 5.625 126.935 121.223 0.144 0.000 2.319 135 L HA 0.344 4.685 4.340 0.001 0.000 0.280 135 L C -0.897 176.095 176.870 0.203 0.000 1.099 135 L CA 0.084 55.065 54.840 0.235 0.000 0.828 135 L CB 0.567 42.778 42.059 0.254 0.000 1.150 135 L HN 0.557 nan 8.230 nan 0.000 0.442 136 I N 4.081 124.742 120.570 0.152 0.000 2.610 136 I HA 0.432 4.602 4.170 0.001 0.000 0.289 136 I C -0.244 175.649 176.117 -0.372 0.000 1.163 136 I CA -0.100 61.181 61.300 -0.031 0.000 1.044 136 I CB 2.046 40.031 38.000 -0.025 0.000 1.251 136 I HN 0.757 nan 8.210 nan 0.000 0.424 137 S N 4.715 119.985 115.700 -0.717 0.000 2.580 137 S HA 0.225 4.695 4.470 0.001 0.000 0.266 137 S C 0.699 175.078 174.600 -0.368 0.000 1.354 137 S CA -0.095 57.547 58.200 -0.929 0.000 1.008 137 S CB 0.722 63.471 63.200 -0.752 0.000 0.898 137 S HN 0.731 nan 8.310 nan 0.000 0.555 138 E N 0.133 120.179 120.200 -0.257 0.000 2.285 138 E HA -0.096 4.255 4.350 0.001 0.000 0.194 138 E C 1.848 178.396 176.600 -0.087 0.000 0.997 138 E CA 0.495 56.832 56.400 -0.105 0.000 0.845 138 E CB -0.027 29.672 29.700 -0.002 0.000 0.782 138 E HN 0.848 nan 8.360 nan 0.000 0.491 139 E N 1.274 121.408 120.200 -0.110 0.000 2.031 139 E HA -0.214 4.136 4.350 0.001 0.000 0.193 139 E C 1.255 177.821 176.600 -0.057 0.000 0.994 139 E CA 1.232 57.589 56.400 -0.072 0.000 0.800 139 E CB 0.169 29.831 29.700 -0.063 0.000 0.752 139 E HN 0.131 nan 8.360 nan 0.000 0.447 140 D N 0.535 120.891 120.400 -0.074 0.000 2.144 140 D HA -0.152 4.488 4.640 0.001 0.000 0.199 140 D C 1.913 178.200 176.300 -0.022 0.000 0.984 140 D CA 0.461 54.438 54.000 -0.038 0.000 0.834 140 D CB -0.210 40.563 40.800 -0.045 0.000 0.955 140 D HN 0.163 nan 8.370 nan 0.000 0.465 141 L N 1.122 122.318 121.223 -0.045 0.000 2.131 141 L HA -0.109 4.232 4.340 0.001 0.000 0.210 141 L C 1.722 178.586 176.870 -0.010 0.000 1.092 141 L CA 1.442 56.268 54.840 -0.023 0.000 0.759 141 L CB -0.754 41.283 42.059 -0.037 0.000 0.903 141 L HN -0.044 nan 8.230 nan 0.000 0.435 142 N N -1.207 117.480 118.700 -0.021 0.000 2.135 142 N HA -0.097 4.643 4.740 0.001 0.000 0.186 142 N C 1.936 177.426 175.510 -0.032 0.000 1.027 142 N CA 1.333 54.367 53.050 -0.026 0.000 0.849 142 N CB -0.264 38.202 38.487 -0.035 0.000 1.002 142 N HN 0.202 nan 8.380 nan 0.000 0.425 143 S N 1.159 116.846 115.700 -0.022 0.000 2.377 143 S HA -0.209 4.262 4.470 0.001 0.000 0.224 143 S C 2.075 176.727 174.600 0.087 0.000 1.042 143 S CA 1.651 59.847 58.200 -0.006 0.000 1.086 143 S CB -0.644 62.592 63.200 0.060 0.000 0.995 143 S HN 0.536 nan 8.310 nan 0.000 0.428 144 A N 0.596 123.496 122.820 0.134 0.000 1.986 144 A HA -0.082 4.239 4.320 0.001 0.000 0.220 144 A C 2.317 179.969 177.584 0.114 0.000 1.171 144 A CA 1.667 53.803 52.037 0.165 0.000 0.640 144 A CB -0.770 18.276 19.000 0.076 0.000 0.811 144 A HN 0.369 nan 8.150 nan 0.000 0.451 145 V N -0.072 119.868 119.914 0.043 0.000 2.407 145 V HA -0.164 3.956 4.120 0.001 0.000 0.245 145 V C 2.173 178.261 176.094 -0.009 0.000 1.041 145 V CA 2.045 64.355 62.300 0.017 0.000 1.040 145 V CB -0.673 31.150 31.823 0.001 0.000 0.671 145 V HN 0.459 nan 8.190 nan 0.000 0.455 146 D N -1.332 119.026 120.400 -0.069 0.000 2.104 146 D HA -0.113 4.528 4.640 0.001 0.000 0.194 146 D C 1.259 177.472 176.300 -0.144 0.000 0.994 146 D CA 0.989 54.904 54.000 -0.140 0.000 0.830 146 D CB -0.280 40.383 40.800 -0.229 0.000 0.959 146 D HN 0.463 nan 8.370 nan 0.000 0.452 147 H N 0.000 119.065 119.070 -0.008 0.000 2.539 147 H HA 0.000 4.557 4.556 0.001 0.000 0.296 147 H CA 0.000 56.044 56.048 -0.006 0.000 1.023 147 H CB 0.000 29.759 29.762 -0.006 0.000 1.292 147 H HN 0.000 nan 8.280 nan 0.000 0.496