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 3pru_1_D DATA FIRST_RESID 19 DATA SEQUENCE RPVELRPDFS LDDAKXVIRA VYRQVLGNDY IXDSERLKGA ESLLTNGSIS DATA SEQUENCE VREFVRTVAK SELYKKKFLY NNFQTRVIEL NYKHLLGRAP FSEDEVIFHL DATA SEQUENCE DLYENQGFDA DIDSYIDSVE YQENFGENIV PYYRF 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.229 176.300 -0.118 0.000 0.893 19 R CA 0.000 56.036 56.100 -0.107 0.000 0.921 19 R CB 0.000 30.233 30.300 -0.112 0.000 0.687 20 P HA 0.113 nan 4.420 nan 0.000 0.258 20 P C -0.462 176.857 177.300 0.031 0.000 1.172 20 P CA 0.178 63.229 63.100 -0.082 0.000 0.762 20 P CB 0.645 32.326 31.700 -0.031 0.000 0.764 21 V N 4.064 124.021 119.914 0.070 0.000 2.432 21 V HA 0.192 4.311 4.120 -0.001 0.000 0.271 21 V C 0.573 176.694 176.094 0.044 0.000 1.046 21 V CA -0.027 62.297 62.300 0.040 0.000 0.945 21 V CB 0.675 32.513 31.823 0.025 0.000 0.992 21 V HN 0.577 nan 8.190 nan 0.000 0.471 22 E N 4.142 124.357 120.200 0.025 0.000 2.266 22 E HA 0.535 4.884 4.350 -0.001 0.000 0.268 22 E C -1.495 175.092 176.600 -0.021 0.000 0.879 22 E CA -1.004 55.409 56.400 0.022 0.000 0.762 22 E CB 2.096 31.826 29.700 0.050 0.000 1.199 22 E HN 0.548 nan 8.360 nan 0.000 0.422 23 L N 4.630 125.820 121.223 -0.055 0.000 2.270 23 L HA 0.398 4.738 4.340 -0.001 0.000 0.286 23 L C -0.416 176.449 176.870 -0.009 0.000 1.059 23 L CA 0.015 54.774 54.840 -0.135 0.000 0.839 23 L CB 0.278 42.152 42.059 -0.309 0.000 1.221 23 L HN 0.510 nan 8.230 nan 0.000 0.431 24 R N 5.466 126.011 120.500 0.074 0.000 2.528 24 R HA 0.459 4.798 4.340 -0.001 0.000 0.271 24 R C -2.213 174.233 176.300 0.243 0.000 1.056 24 R CA -1.743 54.435 56.100 0.130 0.000 1.117 24 R CB 0.404 30.761 30.300 0.096 0.000 1.085 24 R HN 0.463 nan 8.270 nan 0.000 0.530 25 P HA -0.090 nan 4.420 nan 0.000 0.268 25 P C -0.641 176.706 177.300 0.078 0.000 1.205 25 P CA 0.303 63.492 63.100 0.147 0.000 0.771 25 P CB 0.336 32.083 31.700 0.078 0.000 0.858 26 D N 1.127 121.493 120.400 -0.056 0.000 2.904 26 D HA -0.192 4.448 4.640 -0.001 0.000 0.231 26 D C -0.779 175.429 176.300 -0.154 0.000 1.185 26 D CA 0.592 54.468 54.000 -0.207 0.000 0.783 26 D CB -1.442 39.295 40.800 -0.106 0.000 0.961 26 D HN 0.254 nan 8.370 nan 0.000 0.409 27 F N -0.282 119.661 119.950 -0.010 0.000 2.411 27 F HA 0.717 5.243 4.527 -0.001 0.000 0.324 27 F C 0.876 176.666 175.800 -0.016 0.000 1.086 27 F CA -0.713 57.279 58.000 -0.013 0.000 1.028 27 F CB 0.492 39.480 39.000 -0.019 0.000 1.284 27 F HN 0.067 nan 8.300 nan 0.000 0.501 28 S N 0.710 116.552 115.700 0.236 0.000 2.654 28 S HA 0.352 4.821 4.470 -0.001 0.000 0.283 28 S C 0.679 175.409 174.600 0.216 0.000 1.180 28 S CA -0.677 57.604 58.200 0.135 0.000 1.021 28 S CB 1.481 64.724 63.200 0.071 0.000 1.018 28 S HN 0.760 nan 8.310 nan 0.000 0.532 29 L N 1.244 122.541 121.223 0.124 0.000 2.089 29 L HA -0.134 4.206 4.340 -0.001 0.000 0.213 29 L C 2.216 179.128 176.870 0.071 0.000 1.079 29 L CA 2.246 57.148 54.840 0.104 0.000 0.758 29 L CB -0.895 41.196 42.059 0.053 0.000 0.891 29 L HN 0.996 nan 8.230 nan 0.000 0.433 30 D N -1.462 118.973 120.400 0.058 0.000 2.224 30 D HA -0.162 4.477 4.640 -0.001 0.000 0.205 30 D C 1.666 177.977 176.300 0.019 0.000 0.965 30 D CA 0.862 54.881 54.000 0.032 0.000 0.852 30 D CB 0.049 40.866 40.800 0.029 0.000 0.947 30 D HN 0.308 nan 8.370 nan 0.000 0.494 31 D N 0.012 120.440 120.400 0.046 0.000 2.117 31 D HA -0.094 4.546 4.640 -0.001 0.000 0.198 31 D C 1.988 178.224 176.300 -0.107 0.000 0.982 31 D CA 1.352 55.355 54.000 0.006 0.000 0.828 31 D CB -0.376 40.475 40.800 0.085 0.000 0.967 31 D HN 0.322 nan 8.370 nan 0.000 0.464 32 A N 1.251 123.999 122.820 -0.120 0.000 1.898 32 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 32 A C 1.431 178.888 177.584 -0.211 0.000 1.181 32 A CA 0.905 52.777 52.037 -0.275 0.000 0.620 32 A CB -0.207 18.679 19.000 -0.190 0.000 0.819 32 A HN 0.109 nan 8.150 nan 0.000 0.442 36 I N 1.221 121.613 120.570 -0.297 0.000 2.113 36 I HA -0.350 3.820 4.170 -0.001 0.000 0.242 36 I C 2.524 178.477 176.117 -0.273 0.000 1.064 36 I CA 2.767 63.841 61.300 -0.377 0.000 1.320 36 I CB -0.353 37.373 38.000 -0.456 0.000 1.028 36 I HN 0.352 nan 8.210 nan 0.000 0.406 37 R N 1.164 121.592 120.500 -0.120 0.000 2.105 37 R HA -0.189 4.150 4.340 -0.001 0.000 0.239 37 R C 2.262 178.584 176.300 0.037 0.000 1.135 37 R CA 1.663 57.773 56.100 0.016 0.000 0.967 37 R CB -0.274 30.052 30.300 0.042 0.000 0.861 37 R HN 0.391 nan 8.270 nan 0.000 0.442 38 A N -0.032 122.787 122.820 -0.001 0.000 2.015 38 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 38 A C 2.150 179.753 177.584 0.032 0.000 1.163 38 A CA 1.275 53.324 52.037 0.020 0.000 0.646 38 A CB -0.157 18.846 19.000 0.005 0.000 0.806 38 A HN 0.231 nan 8.150 nan 0.000 0.448 39 V N -1.503 118.427 119.914 0.027 0.000 2.346 39 V HA -0.171 3.948 4.120 -0.001 0.000 0.244 39 V C 2.316 178.477 176.094 0.112 0.000 1.037 39 V CA 1.397 63.728 62.300 0.051 0.000 1.029 39 V CB -1.007 30.888 31.823 0.119 0.000 0.663 39 V HN 0.593 nan 8.190 nan 0.000 0.454 40 Y N 1.041 121.386 120.300 0.075 0.000 2.207 40 Y HA -0.240 4.310 4.550 -0.001 0.000 0.287 40 Y C 2.680 178.581 175.900 0.002 0.000 1.156 40 Y CA 1.893 60.011 58.100 0.030 0.000 1.182 40 Y CB -0.790 37.697 38.460 0.044 0.000 0.979 40 Y HN 0.239 nan 8.280 nan 0.000 0.521 41 R N 0.370 120.974 120.500 0.174 0.000 2.066 41 R HA -0.190 4.149 4.340 -0.001 0.000 0.232 41 R C 2.260 178.582 176.300 0.037 0.000 1.131 41 R CA 1.785 57.940 56.100 0.092 0.000 0.955 41 R CB -0.365 29.983 30.300 0.079 0.000 0.851 41 R HN 0.240 nan 8.270 nan 0.000 0.432 42 Q N -0.343 119.471 119.800 0.023 0.000 2.096 42 Q HA 0.002 4.342 4.340 -0.001 0.000 0.197 42 Q C 1.733 177.661 176.000 -0.120 0.000 0.964 42 Q CA 1.946 57.738 55.803 -0.019 0.000 0.838 42 Q CB 0.174 28.903 28.738 -0.015 0.000 0.906 42 Q HN 0.275 nan 8.270 nan 0.000 0.444 43 V N -0.081 119.773 119.914 -0.100 0.000 2.825 43 V HA 0.033 4.152 4.120 -0.001 0.000 0.246 43 V C 1.933 177.877 176.094 -0.250 0.000 1.068 43 V CA 0.906 63.112 62.300 -0.156 0.000 1.088 43 V CB -0.081 31.737 31.823 -0.007 0.000 0.733 43 V HN 0.315 nan 8.190 nan 0.000 0.468 44 L N 0.058 121.245 121.223 -0.060 0.000 2.609 44 L HA 0.391 4.730 4.340 -0.001 0.000 0.230 44 L C 1.654 178.575 176.870 0.084 0.000 1.087 44 L CA 0.868 55.749 54.840 0.069 0.000 0.874 44 L CB 0.233 42.318 42.059 0.043 0.000 1.114 44 L HN 0.542 nan 8.230 nan 0.000 0.488 45 G N 1.193 109.995 108.800 0.004 0.000 2.176 45 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.252 45 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.252 45 G C -0.256 174.665 174.900 0.034 0.000 1.024 45 G CA 0.194 45.328 45.100 0.055 0.000 0.755 45 G HN 0.437 nan 8.290 nan 0.000 0.507 46 N N -0.078 118.638 118.700 0.026 0.000 2.354 46 N HA 0.532 5.272 4.740 -0.001 0.000 0.287 46 N C 0.172 175.725 175.510 0.072 0.000 1.016 46 N CA -0.809 52.249 53.050 0.014 0.000 0.871 46 N CB 1.493 39.933 38.487 -0.079 0.000 1.299 46 N HN -0.022 nan 8.380 nan 0.000 0.482 47 D N 0.347 120.800 120.400 0.089 0.000 2.354 47 D HA 0.004 4.643 4.640 -0.001 0.000 0.209 47 D C -0.671 175.747 176.300 0.196 0.000 1.015 47 D CA 0.915 54.989 54.000 0.123 0.000 0.867 47 D CB 0.337 41.194 40.800 0.096 0.000 0.933 47 D HN 0.508 nan 8.370 nan 0.000 0.520 48 Y N -0.005 120.305 120.300 0.015 0.000 2.482 48 Y HA 0.444 4.993 4.550 -0.001 0.000 0.334 48 Y C -1.530 174.344 175.900 -0.043 0.000 1.091 48 Y CA -0.814 57.290 58.100 0.006 0.000 1.027 48 Y CB 1.186 39.647 38.460 0.001 0.000 1.306 48 Y HN -0.323 nan 8.280 nan 0.000 0.446 52 S N 0.507 116.184 115.700 -0.039 0.000 2.392 52 S HA -0.177 4.293 4.470 -0.001 0.000 0.232 52 S C 1.281 175.852 174.600 -0.049 0.000 1.041 52 S CA 1.374 59.554 58.200 -0.033 0.000 1.026 52 S CB -0.124 63.058 63.200 -0.029 0.000 0.845 52 S HN 0.260 nan 8.310 nan 0.000 0.465 53 E N 0.275 120.421 120.200 -0.090 0.000 2.472 53 E HA 0.149 4.499 4.350 -0.001 0.000 0.196 53 E C 0.403 176.929 176.600 -0.124 0.000 1.033 53 E CA -0.009 56.325 56.400 -0.110 0.000 0.886 53 E CB 0.053 29.663 29.700 -0.150 0.000 0.944 53 E HN 0.417 nan 8.360 nan 0.000 0.492 54 R N 1.059 121.497 120.500 -0.104 0.000 2.590 54 R HA 0.160 4.500 4.340 -0.001 0.000 0.274 54 R C 0.511 176.842 176.300 0.050 0.000 1.061 54 R CA -0.098 55.974 56.100 -0.047 0.000 1.081 54 R CB 0.550 30.867 30.300 0.028 0.000 0.984 54 R HN 0.041 nan 8.270 nan 0.000 0.448 55 L N 4.905 126.214 121.223 0.144 0.000 2.544 55 L HA -0.013 4.327 4.340 -0.001 0.000 0.240 55 L C 1.447 178.437 176.870 0.200 0.000 1.421 55 L CA 0.337 55.280 54.840 0.171 0.000 1.206 55 L CB -0.491 41.699 42.059 0.219 0.000 1.463 55 L HN 0.505 nan 8.230 nan 0.000 0.437 56 K N 0.985 121.463 120.400 0.131 0.000 2.160 56 K HA -0.163 4.157 4.320 -0.001 0.000 0.206 56 K C 2.104 178.762 176.600 0.097 0.000 1.047 56 K CA 1.337 57.689 56.287 0.107 0.000 0.930 56 K CB -0.101 32.440 32.500 0.068 0.000 0.720 56 K HN 0.691 nan 8.250 nan 0.000 0.450 57 G N 1.244 110.101 108.800 0.095 0.000 2.414 57 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.215 57 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.215 57 G C 1.637 176.604 174.900 0.112 0.000 1.188 57 G CA 0.904 46.055 45.100 0.085 0.000 0.783 57 G HN 0.349 nan 8.290 nan 0.000 0.537 58 A N 0.989 123.910 122.820 0.169 0.000 1.851 58 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 58 A C 2.120 179.850 177.584 0.244 0.000 1.195 58 A CA 2.130 54.325 52.037 0.263 0.000 0.622 58 A CB -0.698 18.515 19.000 0.356 0.000 0.831 58 A HN 0.457 nan 8.150 nan 0.000 0.444 59 E N -0.657 119.687 120.200 0.240 0.000 2.108 59 E HA -0.235 4.115 4.350 -0.001 0.000 0.203 59 E C 2.313 178.866 176.600 -0.079 0.000 1.022 59 E CA 1.517 57.886 56.400 -0.052 0.000 0.823 59 E CB -0.262 29.452 29.700 0.024 0.000 0.744 59 E HN 0.564 nan 8.360 nan 0.000 0.456 60 S N 0.161 115.867 115.700 0.011 0.000 2.368 60 S HA -0.105 4.365 4.470 -0.001 0.000 0.225 60 S C 1.919 176.526 174.600 0.011 0.000 1.030 60 S CA 0.797 59.004 58.200 0.012 0.000 0.999 60 S CB -0.079 63.141 63.200 0.033 0.000 0.844 60 S HN 0.162 nan 8.310 nan 0.000 0.459 61 L N 0.580 121.819 121.223 0.028 0.000 2.141 61 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 61 L C 2.270 179.147 176.870 0.012 0.000 1.094 61 L CA 0.557 55.419 54.840 0.036 0.000 0.763 61 L CB -0.330 41.766 42.059 0.063 0.000 0.908 61 L HN 0.323 nan 8.230 nan 0.000 0.437 62 L N -0.878 120.304 121.223 -0.068 0.000 2.109 62 L HA -0.121 4.219 4.340 -0.001 0.000 0.207 62 L C 2.389 179.212 176.870 -0.079 0.000 1.086 62 L CA 1.778 56.525 54.840 -0.156 0.000 0.760 62 L CB -0.450 41.316 42.059 -0.488 0.000 0.910 62 L HN 0.092 nan 8.230 nan 0.000 0.437 63 T N -0.051 114.476 114.554 -0.045 0.000 2.737 63 T HA -0.109 4.241 4.350 -0.001 0.000 0.265 63 T C 1.604 176.417 174.700 0.188 0.000 1.038 63 T CA 1.448 63.606 62.100 0.097 0.000 1.144 63 T CB -0.322 68.569 68.868 0.038 0.000 0.866 63 T HN 0.343 nan 8.240 nan 0.000 0.434 64 N N 0.780 119.537 118.700 0.094 0.000 2.443 64 N HA -0.024 4.715 4.740 -0.001 0.000 0.184 64 N C 1.601 177.166 175.510 0.091 0.000 1.037 64 N CA 1.068 54.159 53.050 0.068 0.000 0.896 64 N CB -0.466 38.046 38.487 0.042 0.000 0.959 64 N HN 0.612 nan 8.380 nan 0.000 0.442 65 G N -0.693 108.210 108.800 0.172 0.000 2.159 65 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.256 65 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.256 65 G C 1.197 176.156 174.900 0.098 0.000 0.977 65 G CA 0.763 45.973 45.100 0.183 0.000 0.652 65 G HN 0.359 nan 8.290 nan 0.000 0.531 66 S N -0.217 115.526 115.700 0.072 0.000 2.365 66 S HA 0.026 4.495 4.470 -0.001 0.000 0.225 66 S C 1.435 176.069 174.600 0.057 0.000 1.039 66 S CA 1.453 59.685 58.200 0.054 0.000 1.033 66 S CB -0.237 62.991 63.200 0.047 0.000 0.887 66 S HN 1.340 nan 8.310 nan 0.000 0.447 67 I N -1.019 119.588 120.570 0.061 0.000 2.957 67 I HA 0.680 4.849 4.170 -0.001 0.000 0.310 67 I C -0.092 176.060 176.117 0.059 0.000 1.063 67 I CA -1.173 60.164 61.300 0.063 0.000 1.033 67 I CB 2.156 40.203 38.000 0.078 0.000 1.230 67 I HN 0.133 nan 8.210 nan 0.000 0.447 68 S N 2.204 117.942 115.700 0.063 0.000 2.713 68 S HA 0.410 4.880 4.470 -0.001 0.000 0.277 68 S C 0.913 175.553 174.600 0.066 0.000 1.168 68 S CA -0.562 57.671 58.200 0.056 0.000 0.994 68 S CB 1.668 64.908 63.200 0.067 0.000 1.054 68 S HN 0.559 nan 8.310 nan 0.000 0.555 69 V N 1.357 121.301 119.914 0.051 0.000 2.295 69 V HA -0.144 3.975 4.120 -0.001 0.000 0.246 69 V C 2.903 179.083 176.094 0.143 0.000 1.049 69 V CA 2.340 64.688 62.300 0.081 0.000 1.024 69 V CB -1.171 30.678 31.823 0.043 0.000 0.648 69 V HN 0.951 nan 8.190 nan 0.000 0.447 70 R N -0.132 120.450 120.500 0.136 0.000 2.105 70 R HA -0.193 4.146 4.340 -0.001 0.000 0.239 70 R C 2.237 178.554 176.300 0.029 0.000 1.135 70 R CA 1.651 57.825 56.100 0.122 0.000 0.967 70 R CB -0.135 30.253 30.300 0.146 0.000 0.861 70 R HN 0.466 nan 8.270 nan 0.000 0.442 71 E N -0.249 119.984 120.200 0.056 0.000 2.158 71 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 71 E C 1.581 178.225 176.600 0.074 0.000 0.982 71 E CA 0.599 57.022 56.400 0.038 0.000 0.823 71 E CB -0.259 29.471 29.700 0.051 0.000 0.766 71 E HN 0.270 nan 8.360 nan 0.000 0.468 72 F N 1.747 121.677 119.950 -0.034 0.000 2.046 72 F HA -0.260 4.267 4.527 -0.001 0.000 0.297 72 F C 2.290 178.065 175.800 -0.042 0.000 1.123 72 F CA 1.122 59.095 58.000 -0.044 0.000 1.199 72 F CB -0.706 38.249 39.000 -0.075 0.000 0.972 72 F HN -0.218 nan 8.300 nan 0.000 0.474 73 V N 1.422 121.302 119.914 -0.057 0.000 2.222 73 V HA -0.434 3.686 4.120 -0.001 0.000 0.252 73 V C 2.665 178.636 176.094 -0.206 0.000 1.060 73 V CA 2.642 64.856 62.300 -0.143 0.000 1.027 73 V CB -0.951 30.862 31.823 -0.016 0.000 0.644 73 V HN 0.411 nan 8.190 nan 0.000 0.448 74 R N -0.477 119.924 120.500 -0.165 0.000 2.119 74 R HA -0.228 4.112 4.340 -0.001 0.000 0.246 74 R C 2.275 178.477 176.300 -0.163 0.000 1.146 74 R CA 2.406 58.402 56.100 -0.173 0.000 0.962 74 R CB -0.654 29.562 30.300 -0.139 0.000 0.863 74 R HN 0.594 nan 8.270 nan 0.000 0.442 75 T N 0.285 114.746 114.554 -0.156 0.000 2.746 75 T HA -0.088 4.261 4.350 -0.001 0.000 0.267 75 T C 1.778 176.366 174.700 -0.186 0.000 1.039 75 T CA 1.450 63.467 62.100 -0.138 0.000 1.142 75 T CB -0.083 68.725 68.868 -0.100 0.000 0.866 75 T HN 0.077 nan 8.240 nan 0.000 0.444 76 V N 1.386 121.112 119.914 -0.313 0.000 2.548 76 V HA -0.054 4.065 4.120 -0.001 0.000 0.249 76 V C 2.734 178.747 176.094 -0.135 0.000 1.055 76 V CA 1.464 63.624 62.300 -0.232 0.000 1.065 76 V CB -0.906 30.727 31.823 -0.316 0.000 0.681 76 V HN 0.507 nan 8.190 nan 0.000 0.462 77 A N -0.689 121.965 122.820 -0.277 0.000 2.119 77 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 77 A C 2.062 179.430 177.584 -0.359 0.000 1.153 77 A CA 1.131 52.797 52.037 -0.618 0.000 0.692 77 A CB -0.232 18.399 19.000 -0.614 0.000 0.799 77 A HN 0.530 nan 8.150 nan 0.000 0.458 78 K N 0.609 120.946 120.400 -0.105 0.000 2.372 78 K HA 0.098 4.417 4.320 -0.001 0.000 0.200 78 K C 0.345 177.002 176.600 0.094 0.000 1.022 78 K CA 0.328 56.665 56.287 0.084 0.000 1.125 78 K CB 0.371 32.898 32.500 0.044 0.000 0.855 78 K HN 0.563 nan 8.250 nan 0.000 0.524 79 S N 0.272 116.008 115.700 0.059 0.000 2.632 79 S HA 0.152 4.622 4.470 -0.001 0.000 0.267 79 S C 1.031 175.643 174.600 0.021 0.000 1.276 79 S CA -0.730 57.492 58.200 0.037 0.000 0.998 79 S CB 1.317 64.525 63.200 0.013 0.000 0.953 79 S HN 0.012 nan 8.310 nan 0.000 0.547 80 E N 0.208 120.398 120.200 -0.017 0.000 2.153 80 E HA -0.082 4.267 4.350 -0.001 0.000 0.194 80 E C 1.804 178.315 176.600 -0.148 0.000 0.988 80 E CA 0.545 56.900 56.400 -0.075 0.000 0.811 80 E CB -0.511 29.179 29.700 -0.017 0.000 0.746 80 E HN 0.521 nan 8.360 nan 0.000 0.466 81 L N 0.129 121.293 121.223 -0.097 0.000 1.990 81 L HA -0.224 4.116 4.340 -0.001 0.000 0.213 81 L C 2.359 179.139 176.870 -0.151 0.000 1.072 81 L CA 1.678 56.436 54.840 -0.138 0.000 0.755 81 L CB -1.340 40.649 42.059 -0.117 0.000 0.889 81 L HN 0.190 nan 8.230 nan 0.000 0.432 82 Y N 0.233 120.451 120.300 -0.137 0.000 2.163 82 Y HA -0.221 4.328 4.550 -0.001 0.000 0.288 82 Y C 2.499 178.316 175.900 -0.139 0.000 1.136 82 Y CA 1.712 59.803 58.100 -0.015 0.000 1.147 82 Y CB -0.018 38.516 38.460 0.124 0.000 0.987 82 Y HN 0.123 nan 8.280 nan 0.000 0.509 83 K N 0.134 120.466 120.400 -0.112 0.000 2.057 83 K HA -0.209 4.111 4.320 -0.001 0.000 0.206 83 K C 2.172 178.142 176.600 -1.050 0.000 1.050 83 K CA 1.599 57.565 56.287 -0.536 0.000 0.935 83 K CB -0.217 31.909 32.500 -0.624 0.000 0.715 83 K HN 0.213 nan 8.250 nan 0.000 0.439 84 K N 1.777 121.546 120.400 -1.052 0.000 2.103 84 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 84 K C 2.119 178.415 176.600 -0.507 0.000 1.048 84 K CA 1.592 57.374 56.287 -0.840 0.000 0.930 84 K CB 0.075 32.351 32.500 -0.374 0.000 0.716 84 K HN -0.033 nan 8.250 nan 0.000 0.444 85 K N -1.129 118.913 120.400 -0.596 0.000 2.166 85 K HA -0.025 4.294 4.320 -0.001 0.000 0.201 85 K C 1.219 177.294 176.600 -0.875 0.000 1.052 85 K CA 0.885 56.698 56.287 -0.791 0.000 0.969 85 K CB 0.181 32.006 32.500 -1.125 0.000 0.761 85 K HN 0.075 nan 8.250 nan 0.000 0.459 86 F N -0.616 119.124 119.950 -0.350 0.000 2.680 86 F HA 0.141 4.668 4.527 -0.001 0.000 0.290 86 F C 1.561 177.251 175.800 -0.184 0.000 1.114 86 F CA -0.298 57.528 58.000 -0.289 0.000 1.333 86 F CB -0.021 38.717 39.000 -0.437 0.000 1.091 86 F HN -0.046 nan 8.300 nan 0.000 0.606 87 L N -1.267 119.913 121.223 -0.071 0.000 2.269 87 L HA 0.099 4.439 4.340 -0.001 0.000 0.200 87 L C 1.833 178.745 176.870 0.070 0.000 1.069 87 L CA 1.504 56.325 54.840 -0.032 0.000 0.804 87 L CB -0.904 41.034 42.059 -0.202 0.000 0.987 87 L HN -0.006 nan 8.230 nan 0.000 0.468 88 Y N 0.604 120.842 120.300 -0.105 0.000 2.736 88 Y HA -0.031 4.519 4.550 -0.000 0.000 0.298 88 Y C 1.136 176.984 175.900 -0.086 0.000 1.156 88 Y CA 0.346 58.392 58.100 -0.089 0.000 1.384 88 Y CB -0.788 37.611 38.460 -0.100 0.000 0.976 88 Y HN 0.428 nan 8.280 nan 0.000 0.556 89 N N -0.421 118.307 118.700 0.047 0.000 2.286 89 N HA 0.030 4.769 4.740 -0.001 0.000 0.245 89 N C -0.788 174.646 175.510 -0.127 0.000 1.363 89 N CA 0.064 53.089 53.050 -0.042 0.000 0.822 89 N CB 0.495 38.948 38.487 -0.057 0.000 1.345 89 N HN 0.108 nan 8.380 nan 0.000 0.494 90 N N 0.005 118.644 118.700 -0.103 0.000 2.321 90 N HA 0.400 5.140 4.740 -0.001 0.000 0.290 90 N C -0.913 174.538 175.510 -0.097 0.000 1.212 90 N CA -0.337 52.607 53.050 -0.175 0.000 0.767 90 N CB 1.267 39.718 38.487 -0.060 0.000 1.494 90 N HN -0.180 nan 8.380 nan 0.000 0.479 91 F N 1.354 121.322 119.950 0.030 0.000 2.471 91 F HA 0.103 4.630 4.527 -0.001 0.000 0.353 91 F C 2.021 177.833 175.800 0.020 0.000 1.113 91 F CA -0.312 57.706 58.000 0.030 0.000 1.262 91 F CB 0.602 39.620 39.000 0.029 0.000 1.146 91 F HN 0.495 nan 8.300 nan 0.000 0.578 92 Q N 1.444 121.376 119.800 0.221 0.000 2.096 92 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 92 Q C 1.920 177.970 176.000 0.083 0.000 0.982 92 Q CA 2.502 58.346 55.803 0.068 0.000 0.850 92 Q CB -0.528 28.213 28.738 0.005 0.000 0.901 92 Q HN 0.847 nan 8.270 nan 0.000 0.422 93 T N 0.230 114.860 114.554 0.127 0.000 2.624 93 T HA -0.262 4.088 4.350 -0.001 0.000 0.268 93 T C 1.639 176.398 174.700 0.098 0.000 1.041 93 T CA 1.803 63.972 62.100 0.114 0.000 1.159 93 T CB -0.360 68.573 68.868 0.109 0.000 0.863 93 T HN 0.255 nan 8.240 nan 0.000 0.434 94 R N 1.075 121.643 120.500 0.114 0.000 2.091 94 R HA -0.054 4.286 4.340 -0.001 0.000 0.238 94 R C 2.201 178.510 176.300 0.014 0.000 1.136 94 R CA 1.378 57.514 56.100 0.061 0.000 0.959 94 R CB -1.190 29.148 30.300 0.064 0.000 0.856 94 R HN 0.321 nan 8.270 nan 0.000 0.437 95 V N 0.628 120.563 119.914 0.035 0.000 2.332 95 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 95 V C 2.323 178.414 176.094 -0.005 0.000 1.055 95 V CA 2.118 64.436 62.300 0.030 0.000 1.038 95 V CB -0.446 31.418 31.823 0.069 0.000 0.651 95 V HN 0.298 nan 8.190 nan 0.000 0.450 96 I N -0.206 120.386 120.570 0.036 0.000 2.286 96 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 96 I C 2.523 178.682 176.117 0.071 0.000 1.115 96 I CA 1.580 62.928 61.300 0.079 0.000 1.392 96 I CB -0.362 37.753 38.000 0.192 0.000 1.065 96 I HN 0.385 nan 8.210 nan 0.000 0.418 97 E N 0.646 120.863 120.200 0.029 0.000 2.077 97 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 97 E C 2.297 178.809 176.600 -0.146 0.000 0.989 97 E CA 1.200 57.590 56.400 -0.018 0.000 0.800 97 E CB -0.183 29.491 29.700 -0.043 0.000 0.746 97 E HN 0.449 nan 8.360 nan 0.000 0.452 98 L N 1.321 122.378 121.223 -0.275 0.000 2.017 98 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 98 L C 2.142 178.599 176.870 -0.688 0.000 1.073 98 L CA 0.876 55.337 54.840 -0.631 0.000 0.745 98 L CB -0.538 41.093 42.059 -0.712 0.000 0.894 98 L HN 0.129 nan 8.230 nan 0.000 0.432 99 N N -0.601 117.823 118.700 -0.460 0.000 2.094 99 N HA -0.236 4.504 4.740 -0.001 0.000 0.191 99 N C 1.827 176.894 175.510 -0.737 0.000 1.023 99 N CA 1.580 54.237 53.050 -0.654 0.000 0.857 99 N CB -0.529 37.298 38.487 -1.101 0.000 1.013 99 N HN 0.310 nan 8.380 nan 0.000 0.426 100 Y N 1.487 121.465 120.300 -0.537 0.000 2.145 100 Y HA -0.165 4.384 4.550 -0.001 0.000 0.286 100 Y C 2.563 178.328 175.900 -0.225 0.000 1.145 100 Y CA 1.538 59.448 58.100 -0.317 0.000 1.148 100 Y CB -0.252 38.081 38.460 -0.212 0.000 0.981 100 Y HN 0.060 nan 8.280 nan 0.000 0.507 101 K N -0.620 119.721 120.400 -0.099 0.000 2.026 101 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 101 K C 1.762 178.359 176.600 -0.005 0.000 1.048 101 K CA 2.003 58.250 56.287 -0.067 0.000 0.929 101 K CB -0.392 32.011 32.500 -0.160 0.000 0.713 101 K HN 0.502 nan 8.250 nan 0.000 0.439 102 H N -0.223 118.759 119.070 -0.147 0.000 2.326 102 H HA -0.044 4.512 4.556 -0.001 0.000 0.301 102 H C 2.022 177.269 175.328 -0.135 0.000 1.081 102 H CA 1.452 57.420 56.048 -0.134 0.000 1.334 102 H CB 0.168 29.858 29.762 -0.120 0.000 1.385 102 H HN 0.147 nan 8.280 nan 0.000 0.504 103 L N -0.099 121.098 121.223 -0.044 0.000 2.408 103 L HA 0.070 4.409 4.340 -0.001 0.000 0.215 103 L C 1.345 178.259 176.870 0.073 0.000 1.081 103 L CA 0.327 55.149 54.840 -0.030 0.000 0.840 103 L CB 0.376 42.362 42.059 -0.122 0.000 1.002 103 L HN 0.212 nan 8.230 nan 0.000 0.468 104 L N -0.382 120.876 121.223 0.058 0.000 2.766 104 L HA 0.342 4.682 4.340 -0.001 0.000 0.242 104 L C 1.119 178.084 176.870 0.158 0.000 1.136 104 L CA 0.126 55.092 54.840 0.210 0.000 0.933 104 L CB 0.328 42.512 42.059 0.209 0.000 1.241 104 L HN 0.350 nan 8.230 nan 0.000 0.522 105 G N 2.339 111.170 108.800 0.052 0.000 2.283 105 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.280 105 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.280 105 G C 0.234 175.154 174.900 0.033 0.000 1.029 105 G CA 0.960 46.100 45.100 0.067 0.000 0.840 105 G HN 0.605 nan 8.290 nan 0.000 0.505 106 R N -2.232 118.289 120.500 0.034 0.000 2.741 106 R HA 0.812 5.152 4.340 -0.001 0.000 0.274 106 R C -0.203 176.061 176.300 -0.060 0.000 1.029 106 R CA -0.485 55.581 56.100 -0.056 0.000 0.880 106 R CB 0.329 30.492 30.300 -0.227 0.000 1.264 106 R HN 1.135 nan 8.270 nan 0.000 0.465 107 A N 1.336 124.064 122.820 -0.154 0.000 2.293 107 A HA 0.643 4.962 4.320 -0.001 0.000 0.302 107 A C -2.259 175.017 177.584 -0.513 0.000 1.119 107 A CA -1.842 50.061 52.037 -0.224 0.000 0.823 107 A CB 0.053 18.971 19.000 -0.138 0.000 1.097 107 A HN 0.562 nan 8.150 nan 0.000 0.491 108 P HA 0.006 nan 4.420 nan 0.000 0.266 108 P C 0.080 177.074 177.300 -0.510 0.000 1.186 108 P CA 0.350 62.953 63.100 -0.829 0.000 0.767 108 P CB 0.149 31.561 31.700 -0.480 0.000 0.820 109 F N 0.012 119.804 119.950 -0.263 0.000 2.094 109 F HA -0.067 4.459 4.527 -0.001 0.000 0.291 109 F C 1.776 177.524 175.800 -0.088 0.000 1.109 109 F CA 1.586 59.507 58.000 -0.132 0.000 1.221 109 F CB -0.597 38.346 39.000 -0.094 0.000 1.014 109 F HN 0.304 nan 8.300 nan 0.000 0.473 110 S N -1.139 114.636 115.700 0.125 0.000 2.971 110 S HA 0.277 4.747 4.470 -0.001 0.000 0.320 110 S C 0.576 175.208 174.600 0.053 0.000 1.111 110 S CA -0.357 57.889 58.200 0.077 0.000 0.870 110 S CB 1.145 64.392 63.200 0.079 0.000 1.331 110 S HN 0.304 nan 8.310 nan 0.000 0.635 111 E N 0.156 120.391 120.200 0.058 0.000 2.435 111 E HA 0.006 4.355 4.350 -0.001 0.000 0.195 111 E C 0.123 176.781 176.600 0.096 0.000 1.029 111 E CA 0.501 56.941 56.400 0.068 0.000 0.865 111 E CB -0.314 29.419 29.700 0.055 0.000 0.833 111 E HN 0.481 nan 8.360 nan 0.000 0.510 112 D N 1.954 122.412 120.400 0.097 0.000 2.162 112 D HA -0.099 4.541 4.640 -0.001 0.000 0.203 112 D C 1.701 178.108 176.300 0.178 0.000 0.967 112 D CA 0.798 54.868 54.000 0.117 0.000 0.840 112 D CB 0.004 40.853 40.800 0.082 0.000 0.972 112 D HN 0.327 nan 8.370 nan 0.000 0.482 113 E N 0.496 120.801 120.200 0.175 0.000 2.077 113 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 113 E C 2.323 179.181 176.600 0.429 0.000 0.989 113 E CA 0.603 57.170 56.400 0.278 0.000 0.800 113 E CB 0.166 29.983 29.700 0.196 0.000 0.746 113 E HN 0.064 nan 8.360 nan 0.000 0.452 114 V N 1.564 121.646 119.914 0.279 0.000 2.295 114 V HA -0.269 3.851 4.120 -0.001 0.000 0.246 114 V C 2.310 178.570 176.094 0.276 0.000 1.049 114 V CA 1.587 64.059 62.300 0.286 0.000 1.024 114 V CB -0.414 31.506 31.823 0.162 0.000 0.648 114 V HN 0.257 nan 8.190 nan 0.000 0.447 115 I N -0.657 120.039 120.570 0.211 0.000 2.335 115 I HA -0.280 3.889 4.170 -0.001 0.000 0.251 115 I C 2.250 178.476 176.117 0.182 0.000 1.129 115 I CA 1.810 63.209 61.300 0.166 0.000 1.402 115 I CB -0.331 37.744 38.000 0.125 0.000 1.069 115 I HN 0.387 nan 8.210 nan 0.000 0.424 116 F N 0.840 120.842 119.950 0.086 0.000 2.163 116 F HA -0.216 4.311 4.527 -0.000 0.000 0.297 116 F C 2.607 178.371 175.800 -0.059 0.000 1.094 116 F CA 1.754 59.751 58.000 -0.005 0.000 1.290 116 F CB -0.392 38.581 39.000 -0.046 0.000 1.017 116 F HN 0.097 nan 8.300 nan 0.000 0.483 117 H N 0.130 119.341 119.070 0.234 0.000 2.436 117 H HA -0.008 4.547 4.556 -0.001 0.000 0.294 117 H C 2.481 177.851 175.328 0.070 0.000 1.048 117 H CA 1.415 57.515 56.048 0.087 0.000 1.353 117 H CB -0.324 29.598 29.762 0.266 0.000 1.414 117 H HN 0.339 nan 8.280 nan 0.000 0.536 118 L N 0.709 122.062 121.223 0.218 0.000 1.990 118 L HA -0.237 4.102 4.340 -0.001 0.000 0.213 118 L C 2.601 179.551 176.870 0.134 0.000 1.072 118 L CA 1.715 56.666 54.840 0.186 0.000 0.755 118 L CB -0.308 41.840 42.059 0.149 0.000 0.889 118 L HN 0.305 nan 8.230 nan 0.000 0.432 119 D N -0.098 120.304 120.400 0.003 0.000 2.084 119 D HA -0.218 4.421 4.640 -0.001 0.000 0.194 119 D C 2.231 178.450 176.300 -0.136 0.000 0.990 119 D CA 1.388 55.340 54.000 -0.080 0.000 0.826 119 D CB 0.078 40.785 40.800 -0.155 0.000 0.971 119 D HN 0.142 nan 8.370 nan 0.000 0.453 120 L N 0.662 121.709 121.223 -0.293 0.000 2.013 120 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 120 L C 2.412 179.241 176.870 -0.068 0.000 1.073 120 L CA 1.868 56.538 54.840 -0.284 0.000 0.753 120 L CB -1.517 40.256 42.059 -0.476 0.000 0.890 120 L HN 0.222 nan 8.230 nan 0.000 0.432 121 Y N 0.310 120.567 120.300 -0.071 0.000 2.049 121 Y HA -0.276 4.273 4.550 -0.001 0.000 0.277 121 Y C 2.477 178.391 175.900 0.024 0.000 1.143 121 Y CA 2.118 60.229 58.100 0.019 0.000 1.115 121 Y CB -0.336 38.185 38.460 0.102 0.000 0.975 121 Y HN 0.259 nan 8.280 nan 0.000 0.487 122 E N 0.561 120.729 120.200 -0.054 0.000 2.172 122 E HA -0.313 4.037 4.350 -0.001 0.000 0.213 122 E C 1.786 178.281 176.600 -0.174 0.000 1.051 122 E CA 1.889 58.204 56.400 -0.142 0.000 0.860 122 E CB -0.579 29.124 29.700 0.005 0.000 0.755 122 E HN 0.653 nan 8.360 nan 0.000 0.462 123 N N -0.263 118.361 118.700 -0.127 0.000 2.368 123 N HA -0.024 4.716 4.740 -0.001 0.000 0.176 123 N C 1.362 176.807 175.510 -0.109 0.000 1.021 123 N CA 0.544 53.530 53.050 -0.107 0.000 0.888 123 N CB 0.258 38.688 38.487 -0.095 0.000 0.995 123 N HN 0.289 nan 8.380 nan 0.000 0.437 124 Q N -0.428 119.300 119.800 -0.120 0.000 2.140 124 Q HA 0.267 4.606 4.340 -0.001 0.000 0.227 124 Q C 0.177 176.129 176.000 -0.080 0.000 0.798 124 Q CA -0.138 55.611 55.803 -0.089 0.000 0.987 124 Q CB 2.080 30.772 28.738 -0.076 0.000 1.161 124 Q HN 0.220 nan 8.270 nan 0.000 0.480 125 G N 0.960 109.667 108.800 -0.155 0.000 2.756 125 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.678 125 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.678 125 G C -0.138 174.849 174.900 0.146 0.000 1.349 125 G CA -0.227 44.800 45.100 -0.121 0.000 0.847 125 G HN 0.170 nan 8.290 nan 0.000 0.548 126 F N 0.855 120.927 119.950 0.204 0.000 2.043 126 F HA -0.092 4.434 4.527 -0.001 0.000 0.297 126 F C 2.512 178.430 175.800 0.198 0.000 1.121 126 F CA 2.862 61.085 58.000 0.372 0.000 1.199 126 F CB -0.150 39.057 39.000 0.346 0.000 0.968 126 F HN 0.490 nan 8.300 nan 0.000 0.478 127 D N 0.420 120.939 120.400 0.198 0.000 2.182 127 D HA -0.184 4.456 4.640 -0.001 0.000 0.201 127 D C 2.309 178.574 176.300 -0.058 0.000 0.986 127 D CA 1.429 55.448 54.000 0.031 0.000 0.847 127 D CB -0.774 40.088 40.800 0.103 0.000 0.942 127 D HN 0.417 nan 8.370 nan 0.000 0.467 128 A N 0.757 123.564 122.820 -0.022 0.000 1.930 128 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 128 A C 1.972 179.510 177.584 -0.077 0.000 1.175 128 A CA 1.751 53.761 52.037 -0.044 0.000 0.627 128 A CB -0.401 18.578 19.000 -0.034 0.000 0.815 128 A HN 0.095 nan 8.150 nan 0.000 0.443 129 D N -0.049 120.308 120.400 -0.072 0.000 2.097 129 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 129 D C 1.810 178.031 176.300 -0.132 0.000 0.984 129 D CA 1.032 54.986 54.000 -0.077 0.000 0.826 129 D CB -0.154 40.675 40.800 0.048 0.000 0.973 129 D HN 0.263 nan 8.370 nan 0.000 0.460 130 I N 1.349 121.812 120.570 -0.178 0.000 2.194 130 I HA -0.250 3.919 4.170 -0.001 0.000 0.246 130 I C 1.644 177.731 176.117 -0.050 0.000 1.093 130 I CA 1.396 62.631 61.300 -0.108 0.000 1.355 130 I CB -0.938 36.846 38.000 -0.361 0.000 1.046 130 I HN 0.160 nan 8.210 nan 0.000 0.413 131 D N 0.694 121.031 120.400 -0.105 0.000 2.144 131 D HA -0.126 4.514 4.640 -0.001 0.000 0.199 131 D C 2.345 178.584 176.300 -0.101 0.000 0.984 131 D CA 1.695 55.635 54.000 -0.100 0.000 0.834 131 D CB -0.035 40.716 40.800 -0.082 0.000 0.955 131 D HN 0.421 nan 8.370 nan 0.000 0.465 132 S N 0.114 115.734 115.700 -0.134 0.000 2.370 132 S HA -0.224 4.245 4.470 -0.001 0.000 0.226 132 S C 2.153 176.676 174.600 -0.129 0.000 1.033 132 S CA 0.831 58.954 58.200 -0.128 0.000 1.011 132 S CB -1.029 62.103 63.200 -0.114 0.000 0.852 132 S HN 0.331 nan 8.310 nan 0.000 0.457 133 Y N 1.937 122.223 120.300 -0.022 0.000 2.114 133 Y HA 0.044 4.593 4.550 -0.001 0.000 0.284 133 Y C 2.525 178.370 175.900 -0.092 0.000 1.143 133 Y CA 1.231 59.273 58.100 -0.097 0.000 1.135 133 Y CB -0.592 37.721 38.460 -0.245 0.000 0.980 133 Y HN 0.220 nan 8.280 nan 0.000 0.499 134 I N -0.077 120.437 120.570 -0.093 0.000 2.493 134 I HA -0.208 3.961 4.170 -0.001 0.000 0.254 134 I C 0.797 176.691 176.117 -0.372 0.000 1.160 134 I CA 1.188 62.176 61.300 -0.519 0.000 1.445 134 I CB -0.309 37.390 38.000 -0.503 0.000 1.086 134 I HN 0.239 nan 8.210 nan 0.000 0.433 135 D N 0.522 120.839 120.400 -0.140 0.000 2.349 135 D HA 0.043 4.682 4.640 -0.001 0.000 0.214 135 D C 1.039 177.347 176.300 0.013 0.000 1.063 135 D CA 0.181 54.146 54.000 -0.058 0.000 0.847 135 D CB 0.126 40.896 40.800 -0.050 0.000 0.933 135 D HN 0.265 nan 8.370 nan 0.000 0.513 136 S N -0.754 114.980 115.700 0.057 0.000 2.600 136 S HA 0.156 4.626 4.470 -0.001 0.000 0.265 136 S C 1.652 176.308 174.600 0.093 0.000 1.325 136 S CA -0.761 57.485 58.200 0.076 0.000 1.002 136 S CB 1.707 64.971 63.200 0.108 0.000 0.921 136 S HN -0.115 nan 8.310 nan 0.000 0.554 137 V N 1.132 121.081 119.914 0.058 0.000 2.343 137 V HA -0.153 3.967 4.120 -0.001 0.000 0.247 137 V C 2.765 178.884 176.094 0.042 0.000 1.051 137 V CA 2.267 64.593 62.300 0.043 0.000 1.036 137 V CB -1.259 30.575 31.823 0.019 0.000 0.654 137 V HN 1.037 nan 8.190 nan 0.000 0.451 138 E N -0.592 119.638 120.200 0.051 0.000 2.049 138 E HA -0.309 4.041 4.350 -0.001 0.000 0.198 138 E C 2.207 178.785 176.600 -0.036 0.000 1.007 138 E CA 2.054 58.460 56.400 0.011 0.000 0.809 138 E CB -0.310 29.430 29.700 0.067 0.000 0.749 138 E HN 0.671 nan 8.360 nan 0.000 0.450 139 Y N 1.186 121.482 120.300 -0.006 0.000 2.165 139 Y HA -0.282 4.267 4.550 -0.001 0.000 0.286 139 Y C 2.428 178.332 175.900 0.007 0.000 1.155 139 Y CA 2.248 60.386 58.100 0.064 0.000 1.164 139 Y CB -0.378 38.172 38.460 0.150 0.000 0.978 139 Y HN 0.129 nan 8.280 nan 0.000 0.513 140 Q N 0.667 120.613 119.800 0.244 0.000 2.050 140 Q HA -0.209 4.130 4.340 -0.001 0.000 0.202 140 Q C 1.971 177.968 176.000 -0.005 0.000 0.980 140 Q CA 2.396 58.292 55.803 0.154 0.000 0.840 140 Q CB -0.304 28.499 28.738 0.109 0.000 0.898 140 Q HN 0.618 nan 8.270 nan 0.000 0.424 141 E N -0.840 119.315 120.200 -0.075 0.000 2.285 141 E HA -0.043 4.307 4.350 -0.001 0.000 0.194 141 E C 1.330 177.798 176.600 -0.220 0.000 0.997 141 E CA 0.681 57.015 56.400 -0.110 0.000 0.845 141 E CB 0.137 29.789 29.700 -0.080 0.000 0.782 141 E HN 0.465 nan 8.360 nan 0.000 0.491 142 N N -0.824 117.591 118.700 -0.474 0.000 2.414 142 N HA 0.025 4.765 4.740 -0.001 0.000 0.177 142 N C 0.704 175.742 175.510 -0.787 0.000 1.062 142 N CA 0.668 53.254 53.050 -0.775 0.000 0.890 142 N CB 0.443 38.134 38.487 -1.326 0.000 1.070 142 N HN 0.115 nan 8.380 nan 0.000 0.454 143 F N 0.224 119.999 119.950 -0.291 0.000 2.784 143 F HA 0.343 4.869 4.527 -0.001 0.000 0.316 143 F C 1.737 177.468 175.800 -0.116 0.000 1.026 143 F CA 0.039 57.843 58.000 -0.326 0.000 1.188 143 F CB -0.555 37.982 39.000 -0.772 0.000 0.999 143 F HN -0.065 nan 8.300 nan 0.000 0.605 144 G N 1.386 110.248 108.800 0.104 0.000 2.578 144 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.284 144 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.284 144 G C 0.876 175.919 174.900 0.240 0.000 1.283 144 G CA 0.609 45.806 45.100 0.163 0.000 0.944 144 G HN 0.246 nan 8.290 nan 0.000 0.558 145 E N 1.324 121.623 120.200 0.166 0.000 2.478 145 E HA 0.038 4.388 4.350 -0.001 0.000 0.194 145 E C 1.495 178.172 176.600 0.128 0.000 1.045 145 E CA 0.723 57.214 56.400 0.152 0.000 0.868 145 E CB 0.069 29.832 29.700 0.105 0.000 0.885 145 E HN 0.531 nan 8.360 nan 0.000 0.505 146 N N 0.037 118.806 118.700 0.116 0.000 2.118 146 N HA 0.161 4.901 4.740 -0.001 0.000 0.226 146 N C 0.205 175.754 175.510 0.066 0.000 1.305 146 N CA 0.036 53.130 53.050 0.074 0.000 0.890 146 N CB 1.750 40.276 38.487 0.064 0.000 1.118 146 N HN 0.069 nan 8.380 nan 0.000 0.511 147 I N 1.889 122.519 120.570 0.100 0.000 2.354 147 I HA 0.265 4.435 4.170 -0.001 0.000 0.292 147 I C 0.262 176.392 176.117 0.021 0.000 0.989 147 I CA -0.924 60.435 61.300 0.099 0.000 1.188 147 I CB 2.096 40.208 38.000 0.188 0.000 1.342 147 I HN -0.359 nan 8.210 nan 0.000 0.457 148 V N 8.057 127.966 119.914 -0.008 0.000 2.673 148 V HA 0.044 4.163 4.120 -0.001 0.000 0.303 148 V C -1.875 174.018 176.094 -0.335 0.000 1.046 148 V CA -0.936 61.305 62.300 -0.098 0.000 1.126 148 V CB -0.056 31.752 31.823 -0.026 0.000 0.934 148 V HN 0.598 nan 8.190 nan 0.000 0.487 149 P HA 0.239 nan 4.420 nan 0.000 0.270 149 P C -1.210 175.753 177.300 -0.562 0.000 1.227 149 P CA 0.234 62.508 63.100 -1.377 0.000 0.788 149 P CB 0.215 31.262 31.700 -1.088 0.000 0.926 150 Y N -2.711 117.404 120.300 -0.308 0.000 2.558 150 Y HA 0.465 5.014 4.550 -0.001 0.000 0.333 150 Y C -1.014 174.943 175.900 0.094 0.000 1.125 150 Y CA -1.766 56.320 58.100 -0.022 0.000 1.039 150 Y CB 0.385 38.866 38.460 0.035 0.000 1.331 150 Y HN 0.296 nan 8.280 nan 0.000 0.456 151 Y N 2.905 123.354 120.300 0.248 0.000 2.702 151 Y HA 0.401 4.951 4.550 -0.001 0.000 0.336 151 Y C -0.304 175.742 175.900 0.243 0.000 1.235 151 Y CA 0.064 58.259 58.100 0.159 0.000 1.492 151 Y CB 0.652 39.165 38.460 0.088 0.000 1.308 151 Y HN 0.739 nan 8.280 nan 0.000 0.589 152 R N 6.795 126.909 120.500 -0.644 0.000 2.480 152 R HA 0.282 4.622 4.340 -0.001 0.000 0.306 152 R C -0.712 175.009 176.300 -0.965 0.000 0.958 152 R CA -0.744 55.023 56.100 -0.556 0.000 0.861 152 R CB 0.880 30.882 30.300 -0.496 0.000 1.171 152 R HN 0.687 nan 8.270 nan 0.000 0.445 153 F N 0.000 119.801 119.950 -0.248 0.000 2.286 153 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 153 F CA 0.000 57.916 58.000 -0.139 0.000 1.383 153 F CB 0.000 38.975 39.000 -0.042 0.000 1.145 153 F HN 0.000 nan 8.300 nan 0.000 0.574