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 2fw8_1_B DATA FIRST_RESID 21 DATA SEQUENCE APVVGIIMGS QSDWETMRHA DALLTELEIP HETLIVSAHR TPDRLADYAR DATA SEQUENCE TAAERGLNVI IAGAGGAAGL PGMCAAWTRL PVLGVPVESR ALKGMDSLLS DATA SEQUENCE IVQMPGGVPV GTLAIGASGA KNAALLAASI LALYNPALAA RLETWRALQT DATA SEQUENCE ASVPNSPITE 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.596 177.584 0.021 0.000 1.274 21 A CA 0.000 52.043 52.037 0.010 0.000 0.836 21 A CB 0.000 19.007 19.000 0.012 0.000 0.831 22 P HA 0.323 nan 4.420 nan 0.000 0.271 22 P C 0.695 178.032 177.300 0.062 0.000 1.216 22 P CA 0.251 63.381 63.100 0.049 0.000 0.771 22 P CB 1.233 32.964 31.700 0.052 0.000 0.864 23 V N 0.783 120.746 119.914 0.082 0.000 3.556 23 V HA 0.246 4.366 4.120 0.000 0.000 0.287 23 V C 0.365 176.511 176.094 0.087 0.000 1.422 23 V CA 0.100 62.447 62.300 0.078 0.000 1.038 23 V CB 0.381 32.249 31.823 0.076 0.000 0.850 23 V HN 0.204 nan 8.190 nan 0.000 0.437 24 V N 1.014 120.996 119.914 0.113 0.000 2.709 24 V HA 0.877 4.997 4.120 0.000 0.000 0.308 24 V C 0.330 176.523 176.094 0.166 0.000 1.062 24 V CA 0.046 62.414 62.300 0.113 0.000 0.901 24 V CB 1.612 33.477 31.823 0.070 0.000 1.003 24 V HN 0.387 nan 8.190 nan 0.000 0.425 25 G N 4.013 112.914 108.800 0.169 0.000 2.417 25 G HA2 0.737 4.697 3.960 0.000 0.000 0.320 25 G HA3 0.737 4.697 3.960 0.000 0.000 0.320 25 G C -0.941 174.068 174.900 0.181 0.000 1.204 25 G CA -0.479 44.762 45.100 0.235 0.000 0.923 25 G HN 0.605 nan 8.290 nan 0.000 0.466 26 I N 3.658 124.324 120.570 0.161 0.000 2.330 26 I HA 0.403 4.573 4.170 0.000 0.000 0.289 26 I C 0.082 176.237 176.117 0.063 0.000 1.001 26 I CA -0.656 60.713 61.300 0.115 0.000 1.193 26 I CB 1.382 39.474 38.000 0.153 0.000 1.345 26 I HN 0.439 nan 8.210 nan 0.000 0.461 27 I N 5.372 125.951 120.570 0.016 0.000 2.785 27 I HA 0.752 4.922 4.170 0.000 0.000 0.302 27 I C -0.700 175.409 176.117 -0.013 0.000 1.069 27 I CA -0.816 60.443 61.300 -0.068 0.000 1.045 27 I CB 2.315 40.190 38.000 -0.208 0.000 1.236 27 I HN 0.602 nan 8.210 nan 0.000 0.429 28 M N 2.435 122.023 119.600 -0.019 0.000 2.569 28 M HA 0.556 5.036 4.480 0.000 0.000 0.279 28 M C 0.064 176.357 176.300 -0.012 0.000 1.253 28 M CA -0.601 54.706 55.300 0.012 0.000 0.867 28 M CB 1.885 34.531 32.600 0.075 0.000 1.727 28 M HN 0.684 nan 8.290 nan 0.000 0.467 29 G N 0.982 109.778 108.800 -0.007 0.000 2.448 29 G HA2 0.184 4.144 3.960 0.000 0.000 0.218 29 G HA3 0.184 4.144 3.960 0.000 0.000 0.218 29 G C 0.350 175.249 174.900 -0.002 0.000 1.135 29 G CA 1.005 46.094 45.100 -0.017 0.000 0.784 29 G HN 1.091 nan 8.290 nan 0.000 0.543 30 S N -2.547 113.165 115.700 0.019 0.000 2.636 30 S HA 0.338 4.808 4.470 0.000 0.000 0.268 30 S C 0.378 175.008 174.600 0.050 0.000 1.159 30 S CA -0.017 58.197 58.200 0.023 0.000 0.815 30 S CB 1.436 64.652 63.200 0.026 0.000 1.130 30 S HN -0.038 nan 8.310 nan 0.000 0.471 31 Q N 1.704 121.528 119.800 0.040 0.000 2.181 31 Q HA -0.079 4.261 4.340 0.000 0.000 0.205 31 Q C 1.956 178.031 176.000 0.125 0.000 0.980 31 Q CA 2.746 58.589 55.803 0.066 0.000 0.862 31 Q CB -0.786 27.967 28.738 0.025 0.000 0.905 31 Q HN 0.886 nan 8.270 nan 0.000 0.429 32 S N -0.627 115.125 115.700 0.087 0.000 2.442 32 S HA -0.130 4.340 4.470 0.000 0.000 0.236 32 S C 1.156 175.814 174.600 0.095 0.000 1.007 32 S CA 1.187 59.438 58.200 0.084 0.000 0.965 32 S CB -0.242 62.991 63.200 0.055 0.000 0.773 32 S HN 0.389 nan 8.310 nan 0.000 0.504 33 D N 0.263 120.727 120.400 0.108 0.000 2.317 33 D HA -0.009 4.631 4.640 0.000 0.000 0.211 33 D C 1.341 177.724 176.300 0.139 0.000 0.966 33 D CA 0.305 54.364 54.000 0.098 0.000 0.876 33 D CB -0.438 40.413 40.800 0.084 0.000 0.927 33 D HN 0.611 nan 8.370 nan 0.000 0.519 34 W N 2.079 123.373 121.300 -0.009 0.000 2.342 34 W HA -0.244 4.416 4.660 0.000 0.000 0.297 34 W C 1.809 178.312 176.519 -0.027 0.000 1.213 34 W CA 1.247 58.580 57.345 -0.020 0.000 1.251 34 W CB 0.229 29.675 29.460 -0.024 0.000 1.136 34 W HN -0.073 nan 8.180 nan 0.000 0.526 35 E N 0.236 120.381 120.200 -0.092 0.000 2.171 35 E HA -0.199 4.151 4.350 0.000 0.000 0.197 35 E C 1.890 178.360 176.600 -0.217 0.000 0.997 35 E CA 2.671 58.955 56.400 -0.193 0.000 0.810 35 E CB -0.544 29.140 29.700 -0.028 0.000 0.738 35 E HN 0.094 nan 8.360 nan 0.000 0.467 36 T N -0.072 114.412 114.554 -0.118 0.000 2.953 36 T HA 0.034 4.384 4.350 0.000 0.000 0.247 36 T C 1.515 176.164 174.700 -0.085 0.000 1.029 36 T CA 1.012 63.105 62.100 -0.012 0.000 1.144 36 T CB -0.040 68.833 68.868 0.008 0.000 0.870 36 T HN 0.109 nan 8.240 nan 0.000 0.446 37 M N 2.233 121.730 119.600 -0.172 0.000 2.374 37 M HA 0.038 4.518 4.480 0.000 0.000 0.264 37 M C 2.214 178.228 176.300 -0.478 0.000 1.067 37 M CA 0.986 56.180 55.300 -0.177 0.000 1.103 37 M CB -1.118 31.497 32.600 0.025 0.000 1.402 37 M HN 0.371 nan 8.290 nan 0.000 0.444 38 R N -0.583 119.246 120.500 -1.118 0.000 2.200 38 R HA -0.152 4.188 4.340 0.000 0.000 0.234 38 R C 1.572 177.458 176.300 -0.690 0.000 1.127 38 R CA 1.279 56.501 56.100 -1.463 0.000 0.989 38 R CB -0.917 28.304 30.300 -1.798 0.000 0.869 38 R HN 0.430 nan 8.270 nan 0.000 0.459 39 H N 0.765 119.621 119.070 -0.358 0.000 2.457 39 H HA 0.091 4.647 4.556 0.000 0.000 0.294 39 H C 2.148 177.380 175.328 -0.159 0.000 1.064 39 H CA 1.443 57.371 56.048 -0.200 0.000 1.330 39 H CB 0.072 29.742 29.762 -0.153 0.000 1.395 39 H HN 0.466 nan 8.280 nan 0.000 0.541 40 A N 0.990 123.766 122.820 -0.074 0.000 1.898 40 A HA -0.154 4.166 4.320 0.000 0.000 0.214 40 A C 2.211 179.708 177.584 -0.144 0.000 1.183 40 A CA 1.545 53.525 52.037 -0.095 0.000 0.622 40 A CB -0.360 18.595 19.000 -0.076 0.000 0.824 40 A HN 0.393 nan 8.150 nan 0.000 0.444 41 D N 0.101 120.439 120.400 -0.103 0.000 2.104 41 D HA -0.091 4.549 4.640 0.000 0.000 0.194 41 D C 1.991 178.291 176.300 -0.001 0.000 0.994 41 D CA 1.931 55.929 54.000 -0.002 0.000 0.830 41 D CB -0.206 40.755 40.800 0.269 0.000 0.959 41 D HN 0.316 nan 8.370 nan 0.000 0.452 42 A N 0.543 123.351 122.820 -0.020 0.000 1.902 42 A HA -0.117 4.203 4.320 0.000 0.000 0.217 42 A C 2.292 179.872 177.584 -0.007 0.000 1.181 42 A CA 1.256 53.299 52.037 0.010 0.000 0.623 42 A CB -0.932 18.062 19.000 -0.009 0.000 0.818 42 A HN 0.447 nan 8.150 nan 0.000 0.443 43 L N -0.188 121.000 121.223 -0.058 0.000 2.056 43 L HA -0.097 4.243 4.340 0.000 0.000 0.207 43 L C 2.326 179.101 176.870 -0.159 0.000 1.078 43 L CA 1.733 56.504 54.840 -0.114 0.000 0.749 43 L CB -0.889 41.066 42.059 -0.173 0.000 0.901 43 L HN 0.451 nan 8.230 nan 0.000 0.433 44 L N -0.715 120.389 121.223 -0.199 0.000 2.046 44 L HA -0.216 4.124 4.340 0.000 0.000 0.208 44 L C 2.438 179.280 176.870 -0.047 0.000 1.077 44 L CA 1.655 56.364 54.840 -0.218 0.000 0.747 44 L CB -0.909 40.834 42.059 -0.528 0.000 0.896 44 L HN 0.238 nan 8.230 nan 0.000 0.432 45 T N -1.032 113.556 114.554 0.058 0.000 2.788 45 T HA -0.233 4.117 4.350 0.000 0.000 0.268 45 T C 1.781 176.522 174.700 0.068 0.000 1.044 45 T CA 1.371 63.556 62.100 0.142 0.000 1.139 45 T CB -0.109 68.863 68.868 0.174 0.000 0.867 45 T HN 0.359 nan 8.240 nan 0.000 0.454 46 E N 0.567 120.790 120.200 0.038 0.000 2.110 46 E HA -0.068 4.282 4.350 0.000 0.000 0.193 46 E C 1.516 178.137 176.600 0.034 0.000 0.988 46 E CA 0.801 57.232 56.400 0.052 0.000 0.804 46 E CB -0.105 29.640 29.700 0.074 0.000 0.745 46 E HN 0.437 nan 8.360 nan 0.000 0.458 47 L N 0.542 121.747 121.223 -0.031 0.000 2.611 47 L HA 0.111 4.451 4.340 0.000 0.000 0.229 47 L C -0.124 176.739 176.870 -0.012 0.000 1.137 47 L CA 0.155 54.968 54.840 -0.045 0.000 0.901 47 L CB -0.096 41.878 42.059 -0.141 0.000 1.098 47 L HN 0.113 nan 8.230 nan 0.000 0.456 48 E N 0.625 120.836 120.200 0.018 0.000 2.320 48 E HA -0.212 4.138 4.350 0.000 0.000 0.234 48 E C -0.267 176.353 176.600 0.034 0.000 1.183 48 E CA 0.252 56.672 56.400 0.034 0.000 0.713 48 E CB -1.277 28.439 29.700 0.026 0.000 1.226 48 E HN 0.448 nan 8.360 nan 0.000 0.382 49 I N 1.731 122.331 120.570 0.051 0.000 2.328 49 I HA 0.250 4.420 4.170 0.000 0.000 0.287 49 I C -1.747 174.478 176.117 0.179 0.000 1.012 49 I CA -2.232 59.105 61.300 0.061 0.000 1.195 49 I CB 0.837 38.836 38.000 -0.001 0.000 1.350 49 I HN -0.146 nan 8.210 nan 0.000 0.464 50 P HA 0.086 nan 4.420 nan 0.000 0.267 50 P C -1.109 176.296 177.300 0.175 0.000 1.205 50 P CA 0.588 63.752 63.100 0.106 0.000 0.765 50 P CB 0.609 32.335 31.700 0.044 0.000 0.828 51 H N 0.715 119.802 119.070 0.029 0.000 2.990 51 H HA 0.494 5.050 4.556 0.000 0.000 0.336 51 H C -1.141 174.216 175.328 0.049 0.000 1.306 51 H CA -0.979 55.095 56.048 0.042 0.000 1.118 51 H CB 1.559 31.348 29.762 0.044 0.000 1.856 51 H HN 0.489 nan 8.280 nan 0.000 0.538 52 E N 0.825 121.099 120.200 0.122 0.000 2.277 52 E HA 0.583 4.933 4.350 0.000 0.000 0.266 52 E C -1.198 175.490 176.600 0.146 0.000 0.901 52 E CA -1.173 55.264 56.400 0.062 0.000 0.782 52 E CB 2.475 32.228 29.700 0.088 0.000 1.228 52 E HN 0.507 nan 8.360 nan 0.000 0.424 53 T N 2.720 117.320 114.554 0.077 0.000 2.847 53 T HA 0.488 4.838 4.350 0.000 0.000 0.291 53 T C -0.520 174.164 174.700 -0.026 0.000 0.998 53 T CA -0.578 61.573 62.100 0.084 0.000 0.967 53 T CB 0.364 69.303 68.868 0.119 0.000 0.954 53 T HN 0.366 nan 8.240 nan 0.000 0.441 54 L N 2.637 123.829 121.223 -0.052 0.000 2.359 54 L HA 0.674 5.014 4.340 0.000 0.000 0.256 54 L C -0.797 175.999 176.870 -0.123 0.000 1.026 54 L CA -1.284 53.484 54.840 -0.120 0.000 0.828 54 L CB 2.262 44.205 42.059 -0.194 0.000 1.406 54 L HN 0.490 nan 8.230 nan 0.000 0.413 55 I N 1.821 122.318 120.570 -0.122 0.000 2.339 55 I HA 0.461 4.631 4.170 0.000 0.000 0.290 55 I C -0.993 175.053 176.117 -0.119 0.000 0.994 55 I CA -0.641 60.603 61.300 -0.094 0.000 1.191 55 I CB 1.810 39.768 38.000 -0.070 0.000 1.343 55 I HN 0.156 nan 8.210 nan 0.000 0.458 56 V N 5.066 124.907 119.914 -0.121 0.000 2.567 56 V HA 0.224 4.344 4.120 0.000 0.000 0.298 56 V C -0.246 175.806 176.094 -0.070 0.000 1.047 56 V CA -0.542 61.686 62.300 -0.120 0.000 0.880 56 V CB 1.927 33.625 31.823 -0.208 0.000 1.009 56 V HN 0.737 nan 8.190 nan 0.000 0.429 57 S N 3.350 119.025 115.700 -0.041 0.000 2.438 57 S HA 0.606 5.076 4.470 0.000 0.000 0.293 57 S C 1.232 175.823 174.600 -0.015 0.000 1.141 57 S CA 0.191 58.373 58.200 -0.030 0.000 1.080 57 S CB 1.574 64.772 63.200 -0.002 0.000 0.978 57 S HN 1.018 nan 8.310 nan 0.000 0.479 58 A N 4.217 126.997 122.820 -0.068 0.000 1.933 58 A HA -0.064 4.256 4.320 0.000 0.000 0.218 58 A C 1.601 179.225 177.584 0.065 0.000 1.175 58 A CA 1.619 53.638 52.037 -0.030 0.000 0.628 58 A CB -0.886 18.024 19.000 -0.149 0.000 0.814 58 A HN 1.016 nan 8.150 nan 0.000 0.444 59 H N -1.824 117.279 119.070 0.054 0.000 2.465 59 H HA 0.139 4.695 4.556 0.000 0.000 0.289 59 H C 2.277 177.627 175.328 0.037 0.000 1.022 59 H CA 0.648 56.724 56.048 0.045 0.000 1.340 59 H CB 0.206 29.989 29.762 0.034 0.000 1.437 59 H HN 0.354 nan 8.280 nan 0.000 0.539 60 R N 0.413 120.998 120.500 0.142 0.000 2.189 60 R HA 0.028 4.368 4.340 0.000 0.000 0.203 60 R C 0.489 176.823 176.300 0.056 0.000 1.012 60 R CA 1.328 57.477 56.100 0.083 0.000 1.015 60 R CB 0.556 30.890 30.300 0.057 0.000 0.938 60 R HN 0.185 nan 8.270 nan 0.000 0.472 61 T N -1.641 112.942 114.554 0.049 0.000 3.585 61 T HA 0.239 4.589 4.350 0.000 0.000 0.252 61 T C -2.072 172.652 174.700 0.040 0.000 1.382 61 T CA -1.534 60.584 62.100 0.029 0.000 1.584 61 T CB 1.275 70.145 68.868 0.003 0.000 0.892 61 T HN -0.120 nan 8.240 nan 0.000 0.671 62 P HA -0.105 nan 4.420 nan 0.000 0.216 62 P C 0.757 178.079 177.300 0.037 0.000 1.150 62 P CA 1.176 64.346 63.100 0.117 0.000 0.837 62 P CB 0.293 32.089 31.700 0.161 0.000 0.786 63 D N -0.580 119.818 120.400 -0.003 0.000 2.224 63 D HA -0.103 4.537 4.640 0.000 0.000 0.205 63 D C 2.224 178.455 176.300 -0.116 0.000 0.965 63 D CA 0.632 54.586 54.000 -0.077 0.000 0.852 63 D CB -0.372 40.404 40.800 -0.040 0.000 0.947 63 D HN 0.229 nan 8.370 nan 0.000 0.494 64 R N 0.506 120.969 120.500 -0.061 0.000 2.075 64 R HA -0.117 4.223 4.340 0.000 0.000 0.232 64 R C 2.233 178.503 176.300 -0.050 0.000 1.126 64 R CA 0.680 56.752 56.100 -0.047 0.000 0.963 64 R CB -0.263 30.021 30.300 -0.028 0.000 0.858 64 R HN 0.094 nan 8.270 nan 0.000 0.435 65 L N 0.842 122.032 121.223 -0.056 0.000 2.056 65 L HA -0.015 4.325 4.340 0.000 0.000 0.207 65 L C 2.280 179.003 176.870 -0.244 0.000 1.078 65 L CA 2.106 56.935 54.840 -0.018 0.000 0.749 65 L CB -0.770 41.352 42.059 0.105 0.000 0.901 65 L HN 0.218 nan 8.230 nan 0.000 0.433 66 A N -0.560 121.843 122.820 -0.695 0.000 1.892 66 A HA -0.328 3.992 4.320 0.000 0.000 0.218 66 A C 2.122 179.241 177.584 -0.775 0.000 1.188 66 A CA 2.176 53.297 52.037 -1.526 0.000 0.631 66 A CB -1.196 17.008 19.000 -1.326 0.000 0.822 66 A HN 0.607 nan 8.150 nan 0.000 0.447 67 D N -2.342 117.819 120.400 -0.399 0.000 2.097 67 D HA -0.198 4.442 4.640 0.000 0.000 0.195 67 D C 1.773 177.988 176.300 -0.142 0.000 0.989 67 D CA 1.533 55.397 54.000 -0.225 0.000 0.827 67 D CB -0.273 40.451 40.800 -0.127 0.000 0.966 67 D HN 0.502 nan 8.370 nan 0.000 0.456 68 Y N 0.746 120.947 120.300 -0.165 0.000 2.097 68 Y HA -0.176 4.374 4.550 0.000 0.000 0.282 68 Y C 2.193 178.056 175.900 -0.061 0.000 1.152 68 Y CA 2.219 60.266 58.100 -0.088 0.000 1.136 68 Y CB -0.684 37.743 38.460 -0.055 0.000 0.975 68 Y HN 0.051 nan 8.280 nan 0.000 0.498 69 A N 0.309 123.145 122.820 0.027 0.000 1.898 69 A HA -0.174 4.146 4.320 0.000 0.000 0.216 69 A C 2.373 179.940 177.584 -0.029 0.000 1.181 69 A CA 1.663 53.731 52.037 0.053 0.000 0.620 69 A CB -0.801 18.366 19.000 0.279 0.000 0.819 69 A HN 0.536 nan 8.150 nan 0.000 0.442 70 R N -0.293 120.141 120.500 -0.109 0.000 2.081 70 R HA -0.133 4.207 4.340 0.000 0.000 0.235 70 R C 2.044 178.289 176.300 -0.092 0.000 1.131 70 R CA 2.069 58.118 56.100 -0.085 0.000 0.960 70 R CB -0.365 29.823 30.300 -0.187 0.000 0.856 70 R HN 0.642 nan 8.270 nan 0.000 0.436 71 T N -3.019 111.445 114.554 -0.150 0.000 3.107 71 T HA 0.276 4.626 4.350 0.000 0.000 0.249 71 T C 1.693 176.282 174.700 -0.184 0.000 1.096 71 T CA 0.391 62.404 62.100 -0.145 0.000 1.012 71 T CB 0.479 69.262 68.868 -0.141 0.000 0.977 71 T HN 0.257 nan 8.240 nan 0.000 0.527 72 A N 2.115 124.784 122.820 -0.252 0.000 1.873 72 A HA 0.137 4.457 4.320 0.000 0.000 0.218 72 A C 2.804 180.308 177.584 -0.134 0.000 1.193 72 A CA 2.094 53.967 52.037 -0.274 0.000 0.629 72 A CB -1.525 17.310 19.000 -0.274 0.000 0.826 72 A HN 0.785 nan 8.150 nan 0.000 0.447 73 A N 0.643 123.414 122.820 -0.083 0.000 1.877 73 A HA -0.206 4.114 4.320 0.000 0.000 0.216 73 A C 1.967 179.523 177.584 -0.047 0.000 1.186 73 A CA 1.836 53.845 52.037 -0.047 0.000 0.620 73 A CB -0.769 18.213 19.000 -0.029 0.000 0.822 73 A HN 0.801 nan 8.150 nan 0.000 0.443 74 E N -0.351 119.817 120.200 -0.054 0.000 2.268 74 E HA -0.165 4.185 4.350 0.000 0.000 0.195 74 E C 1.762 178.334 176.600 -0.047 0.000 0.995 74 E CA 0.904 57.277 56.400 -0.045 0.000 0.836 74 E CB -0.293 29.380 29.700 -0.044 0.000 0.763 74 E HN 0.584 nan 8.360 nan 0.000 0.491 75 R N 0.070 120.531 120.500 -0.065 0.000 2.313 75 R HA 0.075 4.415 4.340 0.000 0.000 0.199 75 R C 1.041 177.319 176.300 -0.037 0.000 0.958 75 R CA 0.560 56.624 56.100 -0.059 0.000 1.047 75 R CB 0.358 30.603 30.300 -0.092 0.000 0.955 75 R HN 0.459 nan 8.270 nan 0.000 0.481 76 G N 0.562 109.344 108.800 -0.029 0.000 2.195 76 G HA2 -0.232 3.728 3.960 0.000 0.000 0.224 76 G HA3 -0.232 3.728 3.960 0.000 0.000 0.224 76 G C 0.137 175.042 174.900 0.008 0.000 0.990 76 G CA -0.502 44.595 45.100 -0.006 0.000 0.639 76 G HN 0.124 nan 8.290 nan 0.000 0.514 77 L N 0.556 121.775 121.223 -0.007 0.000 2.456 77 L HA 0.335 4.675 4.340 0.000 0.000 0.272 77 L C 1.239 178.127 176.870 0.031 0.000 1.189 77 L CA -0.302 54.548 54.840 0.016 0.000 0.846 77 L CB 0.575 42.629 42.059 -0.007 0.000 1.111 77 L HN 0.065 nan 8.230 nan 0.000 0.475 78 N N 0.691 119.429 118.700 0.064 0.000 2.397 78 N HA 0.166 4.906 4.740 0.000 0.000 0.190 78 N C -0.606 174.951 175.510 0.079 0.000 1.099 78 N CA 0.361 53.462 53.050 0.085 0.000 0.876 78 N CB 1.022 39.609 38.487 0.166 0.000 1.143 78 N HN 0.258 nan 8.380 nan 0.000 0.468 79 V N 1.293 121.251 119.914 0.073 0.000 2.888 79 V HA 0.486 4.606 4.120 0.000 0.000 0.309 79 V C -0.853 175.286 176.094 0.076 0.000 1.114 79 V CA -0.792 61.547 62.300 0.065 0.000 0.940 79 V CB 2.971 34.824 31.823 0.051 0.000 1.021 79 V HN -0.103 nan 8.190 nan 0.000 0.426 80 I N 4.355 124.974 120.570 0.082 0.000 2.433 80 I HA 0.536 4.706 4.170 0.000 0.000 0.292 80 I C -0.886 175.281 176.117 0.082 0.000 1.001 80 I CA -0.504 60.865 61.300 0.114 0.000 1.119 80 I CB 2.061 40.155 38.000 0.157 0.000 1.289 80 I HN 0.420 nan 8.210 nan 0.000 0.438 81 I N 5.621 126.237 120.570 0.076 0.000 2.355 81 I HA 0.537 4.707 4.170 0.000 0.000 0.288 81 I C -0.046 176.101 176.117 0.051 0.000 0.999 81 I CA -0.354 60.974 61.300 0.045 0.000 1.163 81 I CB 1.652 39.664 38.000 0.020 0.000 1.316 81 I HN 0.590 nan 8.210 nan 0.000 0.454 82 A N 4.897 127.742 122.820 0.042 0.000 2.331 82 A HA 0.846 5.166 4.320 0.000 0.000 0.320 82 A C -0.095 177.502 177.584 0.021 0.000 1.138 82 A CA -0.525 51.532 52.037 0.034 0.000 0.790 82 A CB 1.350 20.375 19.000 0.041 0.000 1.206 82 A HN 0.769 nan 8.150 nan 0.000 0.470 83 G N 0.283 109.094 108.800 0.019 0.000 2.416 83 G HA2 0.779 4.739 3.960 0.000 0.000 0.329 83 G HA3 0.779 4.739 3.960 0.000 0.000 0.329 83 G C -0.486 174.419 174.900 0.008 0.000 1.173 83 G CA 0.058 45.168 45.100 0.016 0.000 0.929 83 G HN 1.732 nan 8.290 nan 0.000 0.475 84 A N 0.501 123.323 122.820 0.005 0.000 2.574 84 A HA 0.911 5.231 4.320 0.000 0.000 0.297 84 A C -0.181 177.406 177.584 0.005 0.000 1.062 84 A CA -0.097 51.938 52.037 -0.003 0.000 0.686 84 A CB 1.722 20.711 19.000 -0.019 0.000 1.285 84 A HN 1.660 nan 8.150 nan 0.000 0.403 85 G N -0.262 108.544 108.800 0.009 0.000 2.448 85 G HA2 0.739 4.699 3.960 0.000 0.000 0.324 85 G HA3 0.739 4.699 3.960 0.000 0.000 0.324 85 G C 0.634 175.549 174.900 0.025 0.000 1.203 85 G CA 0.256 45.366 45.100 0.017 0.000 0.954 85 G HN 2.383 nan 8.290 nan 0.000 0.480 86 G N 0.603 109.419 108.800 0.027 0.000 2.561 86 G HA2 0.155 4.115 3.960 0.000 0.000 0.289 86 G HA3 0.155 4.115 3.960 0.000 0.000 0.289 86 G C 1.097 176.025 174.900 0.046 0.000 1.169 86 G CA 0.957 46.079 45.100 0.037 0.000 0.980 86 G HN 2.027 nan 8.290 nan 0.000 0.550 87 A N 0.155 123.021 122.820 0.076 0.000 2.500 87 A HA 0.781 5.101 4.320 0.000 0.000 0.267 87 A C 2.245 179.930 177.584 0.169 0.000 1.290 87 A CA 1.408 53.510 52.037 0.109 0.000 0.928 87 A CB -0.437 18.632 19.000 0.115 0.000 1.066 87 A HN 2.299 nan 8.150 nan 0.000 0.516 88 A N -0.180 122.678 122.820 0.063 0.000 2.009 88 A HA 0.094 4.414 4.320 0.000 0.000 0.222 88 A C 2.290 179.652 177.584 -0.371 0.000 1.175 88 A CA 1.941 53.889 52.037 -0.147 0.000 0.651 88 A CB -1.087 17.851 19.000 -0.103 0.000 0.815 88 A HN 1.989 nan 8.150 nan 0.000 0.459 89 G N -2.131 106.603 108.800 -0.110 0.000 2.166 89 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 89 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 89 G C 0.791 175.646 174.900 -0.074 0.000 0.986 89 G CA 0.976 46.036 45.100 -0.066 0.000 0.683 89 G HN 1.093 nan 8.290 nan 0.000 0.527 90 L N 1.153 122.320 121.223 -0.092 0.000 2.012 90 L HA 0.089 4.429 4.340 0.000 0.000 0.210 90 L C 0.566 177.448 176.870 0.020 0.000 1.073 90 L CA 3.180 57.999 54.840 -0.034 0.000 0.748 90 L CB -1.078 40.957 42.059 -0.041 0.000 0.891 90 L HN 0.228 nan 8.230 nan 0.000 0.431 91 P HA -0.097 nan 4.420 nan 0.000 0.215 91 P C 1.633 178.952 177.300 0.032 0.000 1.157 91 P CA 1.807 64.925 63.100 0.031 0.000 0.868 91 P CB -0.409 31.302 31.700 0.019 0.000 0.788 92 G N -0.637 108.170 108.800 0.012 0.000 2.418 92 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 92 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 92 G C 1.420 176.308 174.900 -0.020 0.000 1.158 92 G CA 0.913 46.011 45.100 -0.005 0.000 0.771 92 G HN 0.099 nan 8.290 nan 0.000 0.545 93 M N 0.171 119.767 119.600 -0.007 0.000 2.319 93 M HA 0.042 4.522 4.480 0.000 0.000 0.265 93 M C 2.626 179.000 176.300 0.123 0.000 1.068 93 M CA 0.270 55.548 55.300 -0.037 0.000 1.118 93 M CB -1.413 31.209 32.600 0.036 0.000 1.395 93 M HN 0.397 nan 8.290 nan 0.000 0.435 94 C N 0.656 120.066 119.300 0.183 0.000 2.453 94 C HA -0.034 4.426 4.460 0.000 0.000 0.277 94 C C 2.928 178.036 174.990 0.197 0.000 1.262 94 C CA 1.360 60.535 59.018 0.262 0.000 1.718 94 C CB -1.085 26.774 27.740 0.199 0.000 2.031 94 C HN 0.587 nan 8.230 nan 0.000 0.480 95 A N 0.148 123.028 122.820 0.100 0.000 2.019 95 A HA 0.129 4.449 4.320 0.000 0.000 0.219 95 A C 2.401 180.000 177.584 0.024 0.000 1.164 95 A CA 1.990 54.063 52.037 0.059 0.000 0.644 95 A CB -0.930 18.086 19.000 0.027 0.000 0.805 95 A HN 0.846 nan 8.150 nan 0.000 0.449 96 A N -1.796 120.995 122.820 -0.048 0.000 1.969 96 A HA -0.112 4.208 4.320 0.000 0.000 0.218 96 A C 1.895 179.393 177.584 -0.143 0.000 1.169 96 A CA 1.178 53.102 52.037 -0.187 0.000 0.635 96 A CB -0.520 18.221 19.000 -0.431 0.000 0.810 96 A HN 0.772 nan 8.150 nan 0.000 0.445 97 W N -0.745 120.568 121.300 0.022 0.000 3.114 97 W HA 0.240 4.900 4.660 0.000 0.000 0.279 97 W C 0.712 177.235 176.519 0.007 0.000 1.277 97 W CA 0.624 57.979 57.345 0.017 0.000 1.630 97 W CB -0.272 29.203 29.460 0.025 0.000 1.087 97 W HN 0.210 nan 8.180 nan 0.000 0.637 98 T N 0.360 115.043 114.554 0.214 0.000 2.912 98 T HA 0.347 4.697 4.350 0.000 0.000 0.288 98 T C 0.944 175.689 174.700 0.074 0.000 1.030 98 T CA -0.426 61.746 62.100 0.120 0.000 1.020 98 T CB 1.588 70.513 68.868 0.096 0.000 1.056 98 T HN -0.254 nan 8.240 nan 0.000 0.480 99 R N 2.441 122.970 120.500 0.048 0.000 2.300 99 R HA 0.305 4.645 4.340 0.000 0.000 0.199 99 R C 0.531 176.846 176.300 0.026 0.000 0.920 99 R CA -0.001 56.118 56.100 0.031 0.000 1.046 99 R CB -0.739 29.573 30.300 0.019 0.000 0.984 99 R HN 0.536 nan 8.270 nan 0.000 0.493 100 L N 3.418 124.660 121.223 0.031 0.000 2.464 100 L HA 0.178 4.518 4.340 0.000 0.000 0.264 100 L C -1.721 175.173 176.870 0.039 0.000 1.199 100 L CA -1.714 53.145 54.840 0.031 0.000 0.818 100 L CB 0.055 42.134 42.059 0.033 0.000 1.102 100 L HN -0.159 nan 8.230 nan 0.000 0.473 101 P HA 0.111 nan 4.420 nan 0.000 0.276 101 P C -0.952 176.375 177.300 0.045 0.000 1.235 101 P CA -0.115 63.008 63.100 0.038 0.000 0.772 101 P CB 1.214 32.937 31.700 0.038 0.000 0.871 102 V N 5.076 125.016 119.914 0.043 0.000 2.448 102 V HA 0.337 4.457 4.120 0.000 0.000 0.295 102 V C 0.447 176.562 176.094 0.035 0.000 1.025 102 V CA -0.676 61.654 62.300 0.050 0.000 0.859 102 V CB 1.549 33.407 31.823 0.059 0.000 0.988 102 V HN 0.382 nan 8.190 nan 0.000 0.431 103 L N 4.137 125.380 121.223 0.033 0.000 2.317 103 L HA 0.814 5.154 4.340 0.000 0.000 0.281 103 L C 0.627 177.509 176.870 0.019 0.000 1.024 103 L CA -0.395 54.456 54.840 0.019 0.000 0.810 103 L CB 1.767 43.832 42.059 0.009 0.000 1.240 103 L HN 0.744 nan 8.230 nan 0.000 0.427 104 G N 1.923 110.731 108.800 0.012 0.000 2.415 104 G HA2 0.589 4.549 3.960 0.000 0.000 0.327 104 G HA3 0.589 4.549 3.960 0.000 0.000 0.327 104 G C -1.081 173.822 174.900 0.004 0.000 1.182 104 G CA -0.352 44.754 45.100 0.011 0.000 0.924 104 G HN 0.288 nan 8.290 nan 0.000 0.470 105 V N 3.875 123.791 119.914 0.004 0.000 2.350 105 V HA 0.324 4.444 4.120 0.000 0.000 0.285 105 V C -2.226 173.869 176.094 0.002 0.000 1.014 105 V CA -1.649 60.651 62.300 -0.000 0.000 0.831 105 V CB 2.062 33.884 31.823 -0.001 0.000 1.000 105 V HN 0.572 nan 8.190 nan 0.000 0.433 106 P HA 0.218 nan 4.420 nan 0.000 0.281 106 P C -0.421 176.880 177.300 0.002 0.000 1.286 106 P CA -0.050 63.051 63.100 0.002 0.000 0.772 106 P CB 0.861 32.561 31.700 0.000 0.000 0.862 107 V N 3.921 123.839 119.914 0.006 0.000 2.498 107 V HA 0.098 4.218 4.120 0.000 0.000 0.279 107 V C 0.930 177.029 176.094 0.009 0.000 1.048 107 V CA -0.464 61.841 62.300 0.009 0.000 0.967 107 V CB 0.635 32.468 31.823 0.016 0.000 0.988 107 V HN 0.549 nan 8.190 nan 0.000 0.473 108 E N 2.995 123.198 120.200 0.006 0.000 2.465 108 E HA 0.126 4.476 4.350 0.000 0.000 0.260 108 E C 0.146 176.753 176.600 0.011 0.000 0.980 108 E CA -0.147 56.257 56.400 0.006 0.000 0.927 108 E CB 0.581 30.282 29.700 0.002 0.000 0.934 108 E HN 0.876 nan 8.360 nan 0.000 0.459 109 S N 3.581 119.288 115.700 0.011 0.000 2.651 109 S HA 0.278 4.748 4.470 0.000 0.000 0.291 109 S C 0.889 175.497 174.600 0.013 0.000 1.141 109 S CA -0.876 57.332 58.200 0.015 0.000 1.027 109 S CB 2.051 65.261 63.200 0.016 0.000 1.043 109 S HN 0.747 nan 8.310 nan 0.000 0.530 110 R N 0.840 121.349 120.500 0.014 0.000 2.070 110 R HA -0.106 4.234 4.340 0.000 0.000 0.232 110 R C 2.127 178.433 176.300 0.010 0.000 1.138 110 R CA 1.789 57.896 56.100 0.012 0.000 0.936 110 R CB -1.052 29.257 30.300 0.014 0.000 0.839 110 R HN 0.825 nan 8.270 nan 0.000 0.429 111 A N 0.852 123.679 122.820 0.011 0.000 1.843 111 A HA 0.034 4.354 4.320 0.000 0.000 0.213 111 A C 2.016 179.605 177.584 0.008 0.000 1.202 111 A CA 0.889 52.931 52.037 0.009 0.000 0.607 111 A CB -0.295 18.710 19.000 0.010 0.000 0.847 111 A HN 0.364 nan 8.150 nan 0.000 0.445 112 L N -0.707 120.522 121.223 0.009 0.000 2.629 112 L HA 0.074 4.414 4.340 0.000 0.000 0.230 112 L C 0.005 176.879 176.870 0.006 0.000 1.151 112 L CA -0.126 54.718 54.840 0.007 0.000 0.924 112 L CB -0.083 41.981 42.059 0.009 0.000 1.137 112 L HN 0.240 nan 8.230 nan 0.000 0.457 113 K N 0.577 120.981 120.400 0.006 0.000 3.016 113 K HA -0.254 4.066 4.320 0.000 0.000 0.262 113 K C 1.103 177.705 176.600 0.003 0.000 1.043 113 K CA 0.789 57.078 56.287 0.004 0.000 0.761 113 K CB -2.208 30.294 32.500 0.002 0.000 1.230 113 K HN 0.680 nan 8.250 nan 0.000 0.485 114 G N -0.458 108.345 108.800 0.006 0.000 2.176 114 G HA2 -0.423 3.537 3.960 0.000 0.000 0.253 114 G HA3 -0.423 3.537 3.960 0.000 0.000 0.253 114 G C 0.729 175.632 174.900 0.005 0.000 0.979 114 G CA 0.732 45.835 45.100 0.005 0.000 0.641 114 G HN 0.345 nan 8.290 nan 0.000 0.530 115 M N 1.980 121.583 119.600 0.005 0.000 2.175 115 M HA 0.085 4.565 4.480 0.000 0.000 0.264 115 M C 2.107 178.411 176.300 0.007 0.000 1.063 115 M CA 2.676 57.979 55.300 0.005 0.000 1.119 115 M CB -0.407 32.195 32.600 0.004 0.000 1.377 115 M HN 0.370 nan 8.290 nan 0.000 0.415 116 D N -1.251 119.155 120.400 0.010 0.000 2.117 116 D HA -0.087 4.553 4.640 0.000 0.000 0.198 116 D C 1.683 177.992 176.300 0.015 0.000 0.982 116 D CA 1.653 55.661 54.000 0.013 0.000 0.828 116 D CB -1.038 39.772 40.800 0.017 0.000 0.967 116 D HN 0.360 nan 8.370 nan 0.000 0.464 117 S N 0.431 116.139 115.700 0.014 0.000 2.359 117 S HA -0.119 4.351 4.470 0.000 0.000 0.224 117 S C 1.808 176.414 174.600 0.009 0.000 1.035 117 S CA 0.925 59.133 58.200 0.013 0.000 1.018 117 S CB -0.519 62.687 63.200 0.010 0.000 0.876 117 S HN 0.260 nan 8.310 nan 0.000 0.448 118 L N 2.051 123.278 121.223 0.006 0.000 1.989 118 L HA -0.029 4.311 4.340 0.000 0.000 0.211 118 L C 2.032 178.905 176.870 0.005 0.000 1.071 118 L CA 1.707 56.549 54.840 0.004 0.000 0.749 118 L CB -0.773 41.287 42.059 0.002 0.000 0.890 118 L HN 0.284 nan 8.230 nan 0.000 0.431 119 L N -1.029 120.198 121.223 0.006 0.000 2.083 119 L HA -0.172 4.168 4.340 0.000 0.000 0.209 119 L C 2.358 179.233 176.870 0.008 0.000 1.083 119 L CA 1.324 56.167 54.840 0.006 0.000 0.752 119 L CB -0.695 41.368 42.059 0.006 0.000 0.899 119 L HN 0.258 nan 8.230 nan 0.000 0.433 120 S N -0.339 115.367 115.700 0.012 0.000 2.474 120 S HA 0.007 4.477 4.470 0.000 0.000 0.235 120 S C 1.819 176.426 174.600 0.011 0.000 0.997 120 S CA 0.905 59.114 58.200 0.015 0.000 0.949 120 S CB -0.006 63.209 63.200 0.024 0.000 0.766 120 S HN 0.328 nan 8.310 nan 0.000 0.517 121 I N -0.619 119.956 120.570 0.008 0.000 2.947 121 I HA 0.069 4.239 4.170 0.000 0.000 0.263 121 I C 2.155 178.274 176.117 0.004 0.000 1.130 121 I CA 0.360 61.663 61.300 0.005 0.000 1.448 121 I CB -0.188 37.815 38.000 0.005 0.000 1.222 121 I HN 0.115 nan 8.210 nan 0.000 0.453 122 V N 0.869 120.784 119.914 0.003 0.000 2.548 122 V HA -0.123 3.997 4.120 0.000 0.000 0.249 122 V C 1.486 177.581 176.094 0.001 0.000 1.055 122 V CA 1.390 63.691 62.300 0.002 0.000 1.065 122 V CB -0.319 31.504 31.823 0.001 0.000 0.681 122 V HN 0.383 nan 8.190 nan 0.000 0.462 123 Q N 0.739 120.539 119.800 0.001 0.000 2.380 123 Q HA 0.169 4.509 4.340 0.000 0.000 0.254 123 Q C 0.063 176.061 176.000 -0.003 0.000 0.927 123 Q CA 0.105 55.908 55.803 -0.001 0.000 0.950 123 Q CB -0.245 28.493 28.738 0.000 0.000 1.206 123 Q HN 0.474 nan 8.270 nan 0.000 0.414 124 M N 2.385 121.982 119.600 -0.004 0.000 2.245 124 M HA 0.175 4.655 4.480 0.000 0.000 0.344 124 M C -1.644 174.650 176.300 -0.010 0.000 1.170 124 M CA -1.616 53.679 55.300 -0.008 0.000 1.135 124 M CB -0.229 32.366 32.600 -0.008 0.000 1.574 124 M HN 0.041 nan 8.290 nan 0.000 0.452 125 P HA 0.174 nan 4.420 nan 0.000 0.272 125 P C 0.009 177.301 177.300 -0.014 0.000 1.223 125 P CA -0.358 62.733 63.100 -0.014 0.000 0.784 125 P CB 0.263 31.952 31.700 -0.019 0.000 0.923 126 G N -0.253 108.540 108.800 -0.011 0.000 2.305 126 G HA2 0.330 4.290 3.960 0.000 0.000 0.243 126 G HA3 0.330 4.290 3.960 0.000 0.000 0.243 126 G C 0.948 175.841 174.900 -0.013 0.000 1.288 126 G CA 0.310 45.404 45.100 -0.010 0.000 0.901 126 G HN 0.915 nan 8.290 nan 0.000 0.516 127 G N 0.032 108.825 108.800 -0.012 0.000 2.316 127 G HA2 -0.139 3.821 3.960 0.000 0.000 0.203 127 G HA3 -0.139 3.821 3.960 0.000 0.000 0.203 127 G C 0.076 174.966 174.900 -0.017 0.000 0.999 127 G CA 0.167 45.259 45.100 -0.014 0.000 0.649 127 G HN 1.555 nan 8.290 nan 0.000 0.489 128 V N 2.753 122.656 119.914 -0.019 0.000 2.443 128 V HA 0.476 4.596 4.120 0.000 0.000 0.272 128 V C -2.370 173.717 176.094 -0.012 0.000 1.002 128 V CA -1.283 61.005 62.300 -0.021 0.000 0.840 128 V CB 1.684 33.483 31.823 -0.039 0.000 1.042 128 V HN 0.198 nan 8.190 nan 0.000 0.446 129 P HA 0.504 nan 4.420 nan 0.000 0.278 129 P C -0.887 176.417 177.300 0.007 0.000 1.238 129 P CA -0.389 62.712 63.100 0.002 0.000 0.794 129 P CB 1.552 33.255 31.700 0.005 0.000 0.955 130 V N 1.928 121.847 119.914 0.007 0.000 2.532 130 V HA 0.452 4.572 4.120 0.000 0.000 0.294 130 V C 0.431 176.530 176.094 0.009 0.000 1.036 130 V CA -0.674 61.633 62.300 0.011 0.000 0.876 130 V CB 1.780 33.609 31.823 0.010 0.000 1.012 130 V HN 0.756 nan 8.190 nan 0.000 0.432 131 G N 2.975 111.781 108.800 0.011 0.000 2.372 131 G HA2 0.452 4.412 3.960 0.000 0.000 0.286 131 G HA3 0.452 4.412 3.960 0.000 0.000 0.286 131 G C 0.101 175.004 174.900 0.004 0.000 1.153 131 G CA 0.048 45.152 45.100 0.007 0.000 0.985 131 G HN 0.580 nan 8.290 nan 0.000 0.429 132 T N 3.731 118.286 114.554 0.002 0.000 2.875 132 T HA 0.517 4.867 4.350 0.000 0.000 0.284 132 T C 0.248 174.946 174.700 -0.003 0.000 0.995 132 T CA -0.575 61.525 62.100 0.000 0.000 1.060 132 T CB 1.605 70.473 68.868 0.001 0.000 0.967 132 T HN 0.100 nan 8.240 nan 0.000 0.476 133 L N 1.305 122.525 121.223 -0.006 0.000 2.299 133 L HA 0.748 5.088 4.340 0.000 0.000 0.268 133 L C 0.926 177.790 176.870 -0.011 0.000 1.012 133 L CA -1.142 53.691 54.840 -0.010 0.000 0.816 133 L CB 0.583 42.632 42.059 -0.016 0.000 1.355 133 L HN 0.778 nan 8.230 nan 0.000 0.457 134 A N 0.345 123.156 122.820 -0.014 0.000 2.448 134 A HA 0.289 4.609 4.320 0.000 0.000 0.239 134 A C 0.264 177.838 177.584 -0.017 0.000 1.080 134 A CA -0.199 51.828 52.037 -0.015 0.000 0.779 134 A CB -0.284 18.704 19.000 -0.019 0.000 1.026 134 A HN 0.546 nan 8.150 nan 0.000 0.499 135 I N 1.637 122.198 120.570 -0.015 0.000 2.618 135 I HA 0.368 4.538 4.170 0.000 0.000 0.284 135 I C 1.289 177.393 176.117 -0.023 0.000 1.146 135 I CA 1.626 62.917 61.300 -0.014 0.000 1.425 135 I CB -0.404 37.590 38.000 -0.010 0.000 1.383 135 I HN 1.168 nan 8.210 nan 0.000 0.562 136 G N 4.182 112.969 108.800 -0.021 0.000 2.632 136 G HA2 -0.175 3.785 3.960 0.000 0.000 0.224 136 G HA3 -0.175 3.785 3.960 0.000 0.000 0.224 136 G C 0.691 175.560 174.900 -0.052 0.000 1.341 136 G CA 0.024 45.105 45.100 -0.030 0.000 0.880 136 G HN 0.906 nan 8.290 nan 0.000 0.566 137 A N -0.942 121.821 122.820 -0.095 0.000 1.927 137 A HA 0.005 4.325 4.320 0.000 0.000 0.220 137 A C 2.822 180.280 177.584 -0.210 0.000 1.185 137 A CA 3.436 55.338 52.037 -0.224 0.000 0.639 137 A CB -0.946 17.752 19.000 -0.503 0.000 0.820 137 A HN 1.634 nan 8.150 nan 0.000 0.451 138 S N -0.703 114.909 115.700 -0.147 0.000 2.382 138 S HA -0.062 4.408 4.470 0.000 0.000 0.228 138 S C 2.042 176.604 174.600 -0.063 0.000 1.027 138 S CA 1.143 59.285 58.200 -0.097 0.000 0.991 138 S CB -0.615 62.546 63.200 -0.065 0.000 0.823 138 S HN 0.807 nan 8.310 nan 0.000 0.469 139 G N 1.117 109.886 108.800 -0.052 0.000 2.408 139 G HA2 -0.004 3.956 3.960 0.000 0.000 0.217 139 G HA3 -0.004 3.956 3.960 0.000 0.000 0.217 139 G C 1.540 176.419 174.900 -0.035 0.000 1.150 139 G CA 0.830 45.909 45.100 -0.035 0.000 0.776 139 G HN 0.564 nan 8.290 nan 0.000 0.542 140 A N 0.789 123.589 122.820 -0.034 0.000 1.877 140 A HA 0.001 4.321 4.320 0.000 0.000 0.216 140 A C 2.203 179.766 177.584 -0.034 0.000 1.186 140 A CA 2.108 54.131 52.037 -0.023 0.000 0.620 140 A CB -0.424 18.579 19.000 0.006 0.000 0.822 140 A HN 0.397 nan 8.150 nan 0.000 0.443 141 K N -0.534 119.844 120.400 -0.037 0.000 2.057 141 K HA -0.181 4.139 4.320 0.000 0.000 0.207 141 K C 1.589 178.141 176.600 -0.081 0.000 1.049 141 K CA 1.625 57.883 56.287 -0.049 0.000 0.931 141 K CB -0.207 32.272 32.500 -0.036 0.000 0.714 141 K HN 0.379 nan 8.250 nan 0.000 0.440 142 N N 0.639 119.303 118.700 -0.061 0.000 2.309 142 N HA -0.087 4.653 4.740 0.000 0.000 0.182 142 N C 1.486 176.955 175.510 -0.069 0.000 1.018 142 N CA 1.110 54.123 53.050 -0.062 0.000 0.876 142 N CB -0.215 38.251 38.487 -0.034 0.000 0.972 142 N HN 0.316 nan 8.380 nan 0.000 0.434 143 A N 0.728 123.513 122.820 -0.059 0.000 1.930 143 A HA 0.059 4.379 4.320 0.000 0.000 0.217 143 A C 2.315 179.853 177.584 -0.077 0.000 1.175 143 A CA 1.730 53.736 52.037 -0.052 0.000 0.627 143 A CB -0.694 18.285 19.000 -0.035 0.000 0.815 143 A HN 0.288 nan 8.150 nan 0.000 0.443 144 A N -0.367 122.389 122.820 -0.107 0.000 1.898 144 A HA 0.027 4.347 4.320 0.000 0.000 0.216 144 A C 2.148 179.621 177.584 -0.185 0.000 1.181 144 A CA 1.360 53.307 52.037 -0.150 0.000 0.620 144 A CB -0.537 18.357 19.000 -0.177 0.000 0.819 144 A HN 0.452 nan 8.150 nan 0.000 0.442 145 L N -1.045 120.052 121.223 -0.210 0.000 2.093 145 L HA -0.141 4.199 4.340 0.000 0.000 0.208 145 L C 2.510 179.286 176.870 -0.158 0.000 1.085 145 L CA 0.896 55.583 54.840 -0.255 0.000 0.755 145 L CB -0.381 41.511 42.059 -0.278 0.000 0.904 145 L HN 0.453 nan 8.230 nan 0.000 0.435 146 L N 0.031 121.191 121.223 -0.105 0.000 2.056 146 L HA -0.094 4.246 4.340 0.000 0.000 0.207 146 L C 2.611 179.444 176.870 -0.063 0.000 1.078 146 L CA 1.974 56.774 54.840 -0.066 0.000 0.749 146 L CB -0.765 41.269 42.059 -0.042 0.000 0.901 146 L HN 0.129 nan 8.230 nan 0.000 0.433 147 A N -0.399 122.379 122.820 -0.070 0.000 1.902 147 A HA -0.120 4.200 4.320 0.000 0.000 0.217 147 A C 2.461 179.996 177.584 -0.082 0.000 1.181 147 A CA 1.869 53.872 52.037 -0.057 0.000 0.623 147 A CB -1.174 17.791 19.000 -0.058 0.000 0.818 147 A HN 0.567 nan 8.150 nan 0.000 0.443 148 A N 0.383 123.130 122.820 -0.121 0.000 1.902 148 A HA -0.121 4.199 4.320 0.000 0.000 0.217 148 A C 2.515 180.024 177.584 -0.125 0.000 1.181 148 A CA 2.454 54.406 52.037 -0.142 0.000 0.623 148 A CB -1.035 17.849 19.000 -0.194 0.000 0.818 148 A HN 1.067 nan 8.150 nan 0.000 0.443 149 S N -0.271 115.368 115.700 -0.101 0.000 2.423 149 S HA -0.064 4.406 4.470 0.000 0.000 0.231 149 S C 1.826 176.390 174.600 -0.061 0.000 1.014 149 S CA 1.299 59.456 58.200 -0.072 0.000 0.965 149 S CB -0.643 62.528 63.200 -0.047 0.000 0.785 149 S HN 0.485 nan 8.310 nan 0.000 0.495 150 I N 1.136 121.675 120.570 -0.052 0.000 2.233 150 I HA -0.068 4.102 4.170 0.000 0.000 0.243 150 I C 2.354 178.420 176.117 -0.085 0.000 1.093 150 I CA 1.033 62.327 61.300 -0.010 0.000 1.380 150 I CB -0.315 37.702 38.000 0.028 0.000 1.067 150 I HN 0.265 nan 8.210 nan 0.000 0.413 151 L N 0.592 121.699 121.223 -0.193 0.000 2.131 151 L HA -0.161 4.179 4.340 0.000 0.000 0.210 151 L C 2.727 179.225 176.870 -0.620 0.000 1.092 151 L CA 1.076 55.615 54.840 -0.502 0.000 0.759 151 L CB -0.696 41.190 42.059 -0.290 0.000 0.903 151 L HN 0.228 nan 8.230 nan 0.000 0.435 152 A N 0.030 122.666 122.820 -0.307 0.000 2.125 152 A HA -0.110 4.210 4.320 0.000 0.000 0.219 152 A C 2.220 179.698 177.584 -0.176 0.000 1.156 152 A CA 1.003 52.912 52.037 -0.214 0.000 0.671 152 A CB -0.581 18.350 19.000 -0.115 0.000 0.794 152 A HN 0.393 nan 8.150 nan 0.000 0.459 153 L N -1.667 119.463 121.223 -0.155 0.000 2.191 153 L HA -0.166 4.174 4.340 0.000 0.000 0.212 153 L C 1.647 178.579 176.870 0.105 0.000 1.103 153 L CA 1.349 56.199 54.840 0.016 0.000 0.769 153 L CB -0.404 41.737 42.059 0.138 0.000 0.908 153 L HN 0.850 nan 8.230 nan 0.000 0.438 154 Y N -4.072 116.229 120.300 0.002 0.000 2.738 154 Y HA 0.431 4.981 4.550 0.000 0.000 0.249 154 Y C 0.133 176.036 175.900 0.004 0.000 1.153 154 Y CA -1.000 57.102 58.100 0.003 0.000 1.165 154 Y CB -0.253 38.208 38.460 0.002 0.000 1.235 154 Y HN -0.072 nan 8.280 nan 0.000 0.559 155 N N 2.105 120.717 118.700 -0.147 0.000 2.648 155 N HA 0.312 5.052 4.740 0.000 0.000 0.261 155 N C -2.596 172.875 175.510 -0.065 0.000 1.138 155 N CA -2.155 50.834 53.050 -0.102 0.000 0.804 155 N CB 1.936 40.310 38.487 -0.189 0.000 1.237 155 N HN -0.049 nan 8.380 nan 0.000 0.532 156 P HA -0.107 nan 4.420 nan 0.000 0.216 156 P C 1.062 178.355 177.300 -0.012 0.000 1.153 156 P CA 1.493 64.588 63.100 -0.009 0.000 0.858 156 P CB 0.385 32.090 31.700 0.007 0.000 0.789 157 A N -0.686 122.128 122.820 -0.011 0.000 1.877 157 A HA -0.191 4.129 4.320 0.000 0.000 0.216 157 A C 2.145 179.721 177.584 -0.014 0.000 1.186 157 A CA 1.647 53.681 52.037 -0.006 0.000 0.620 157 A CB -1.672 17.326 19.000 -0.002 0.000 0.822 157 A HN 0.181 nan 8.150 nan 0.000 0.443 158 L N -0.229 120.973 121.223 -0.035 0.000 2.056 158 L HA -0.010 4.330 4.340 0.000 0.000 0.207 158 L C 2.616 179.460 176.870 -0.044 0.000 1.078 158 L CA 2.144 56.954 54.840 -0.049 0.000 0.749 158 L CB -0.877 41.128 42.059 -0.090 0.000 0.901 158 L HN 0.339 nan 8.230 nan 0.000 0.433 159 A N -0.279 122.513 122.820 -0.047 0.000 1.908 159 A HA -0.162 4.158 4.320 0.000 0.000 0.218 159 A C 2.464 180.046 177.584 -0.003 0.000 1.181 159 A CA 2.027 54.046 52.037 -0.031 0.000 0.627 159 A CB -1.197 17.786 19.000 -0.027 0.000 0.818 159 A HN 0.603 nan 8.150 nan 0.000 0.445 160 A N -0.404 122.418 122.820 0.003 0.000 1.898 160 A HA -0.133 4.187 4.320 0.000 0.000 0.216 160 A C 2.251 179.855 177.584 0.034 0.000 1.181 160 A CA 1.394 53.442 52.037 0.018 0.000 0.620 160 A CB -0.441 18.568 19.000 0.015 0.000 0.819 160 A HN 0.546 nan 8.150 nan 0.000 0.442 161 R N -1.185 119.334 120.500 0.031 0.000 2.092 161 R HA -0.086 4.254 4.340 0.000 0.000 0.231 161 R C 2.081 178.437 176.300 0.093 0.000 1.119 161 R CA 1.355 57.489 56.100 0.056 0.000 0.970 161 R CB -0.539 29.782 30.300 0.036 0.000 0.864 161 R HN 0.487 nan 8.270 nan 0.000 0.440 162 L N 1.526 122.781 121.223 0.052 0.000 2.056 162 L HA -0.149 4.191 4.340 0.000 0.000 0.207 162 L C 2.250 179.203 176.870 0.138 0.000 1.078 162 L CA 1.923 56.805 54.840 0.069 0.000 0.749 162 L CB -0.526 41.528 42.059 -0.009 0.000 0.901 162 L HN 0.024 nan 8.230 nan 0.000 0.433 163 E N -0.691 119.561 120.200 0.087 0.000 2.058 163 E HA -0.208 4.142 4.350 0.000 0.000 0.194 163 E C 2.005 178.663 176.600 0.096 0.000 0.997 163 E CA 2.285 58.733 56.400 0.080 0.000 0.801 163 E CB -0.650 29.078 29.700 0.046 0.000 0.746 163 E HN 0.508 nan 8.360 nan 0.000 0.450 164 T N -0.401 114.211 114.554 0.097 0.000 2.746 164 T HA -0.159 4.191 4.350 0.000 0.000 0.267 164 T C 1.246 176.009 174.700 0.105 0.000 1.039 164 T CA 1.394 63.543 62.100 0.081 0.000 1.142 164 T CB -0.627 68.285 68.868 0.074 0.000 0.866 164 T HN 0.438 nan 8.240 nan 0.000 0.444 165 W N 2.098 123.393 121.300 -0.009 0.000 2.355 165 W HA -0.092 4.568 4.660 -0.000 0.000 0.309 165 W C 2.374 178.887 176.519 -0.010 0.000 1.206 165 W CA 0.780 58.119 57.345 -0.009 0.000 1.284 165 W CB 0.036 29.489 29.460 -0.011 0.000 1.145 165 W HN -0.069 nan 8.180 nan 0.000 0.502 166 R N 0.219 120.937 120.500 0.363 0.000 2.081 166 R HA -0.096 4.244 4.340 0.000 0.000 0.235 166 R C 2.206 178.514 176.300 0.014 0.000 1.131 166 R CA 1.588 57.822 56.100 0.224 0.000 0.960 166 R CB -1.646 28.781 30.300 0.212 0.000 0.856 166 R HN 0.329 nan 8.270 nan 0.000 0.436 167 A N 1.059 123.886 122.820 0.011 0.000 1.930 167 A HA -0.130 4.190 4.320 0.000 0.000 0.217 167 A C 2.181 179.713 177.584 -0.087 0.000 1.175 167 A CA 1.013 53.034 52.037 -0.027 0.000 0.627 167 A CB -0.454 18.542 19.000 -0.007 0.000 0.815 167 A HN 0.208 nan 8.150 nan 0.000 0.443 168 L N -0.134 121.003 121.223 -0.142 0.000 2.056 168 L HA -0.168 4.172 4.340 0.000 0.000 0.207 168 L C 2.524 179.232 176.870 -0.271 0.000 1.078 168 L CA 2.557 57.276 54.840 -0.201 0.000 0.749 168 L CB -0.718 41.192 42.059 -0.248 0.000 0.901 168 L HN 0.621 nan 8.230 nan 0.000 0.433 169 Q N -1.313 118.247 119.800 -0.399 0.000 2.061 169 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 169 Q C 1.888 177.769 176.000 -0.199 0.000 0.984 169 Q CA 2.526 58.091 55.803 -0.396 0.000 0.846 169 Q CB -0.152 28.288 28.738 -0.497 0.000 0.902 169 Q HN 0.539 nan 8.270 nan 0.000 0.421 170 T N 0.459 114.932 114.554 -0.136 0.000 2.708 170 T HA -0.091 4.259 4.350 0.000 0.000 0.266 170 T C 1.730 176.385 174.700 -0.075 0.000 1.037 170 T CA 1.302 63.355 62.100 -0.079 0.000 1.146 170 T CB -0.362 68.478 68.868 -0.047 0.000 0.865 170 T HN 0.482 nan 8.240 nan 0.000 0.435 171 A N 0.943 123.713 122.820 -0.082 0.000 2.067 171 A HA 0.018 4.338 4.320 0.000 0.000 0.219 171 A C 2.387 179.926 177.584 -0.074 0.000 1.158 171 A CA 1.285 53.281 52.037 -0.068 0.000 0.661 171 A CB -0.400 18.562 19.000 -0.064 0.000 0.801 171 A HN 0.423 nan 8.150 nan 0.000 0.452 172 S N -0.558 115.083 115.700 -0.099 0.000 2.558 172 S HA 0.131 4.601 4.470 0.000 0.000 0.217 172 S C 0.503 175.058 174.600 -0.076 0.000 0.975 172 S CA -0.140 58.003 58.200 -0.094 0.000 0.912 172 S CB -0.065 63.057 63.200 -0.129 0.000 0.776 172 S HN 0.247 nan 8.310 nan 0.000 0.526 173 V N 5.484 125.356 119.914 -0.070 0.000 2.521 173 V HA 0.141 4.261 4.120 0.000 0.000 0.286 173 V C -1.550 174.519 176.094 -0.041 0.000 1.034 173 V CA -1.650 60.618 62.300 -0.053 0.000 1.045 173 V CB -0.120 31.675 31.823 -0.046 0.000 0.974 173 V HN 0.289 nan 8.190 nan 0.000 0.480 174 P HA 0.163 nan 4.420 nan 0.000 0.272 174 P C 0.260 177.546 177.300 -0.024 0.000 1.223 174 P CA -0.327 62.756 63.100 -0.028 0.000 0.784 174 P CB 0.937 32.621 31.700 -0.025 0.000 0.923 175 N N -0.426 118.262 118.700 -0.021 0.000 2.416 175 N HA -0.009 4.731 4.740 0.000 0.000 0.177 175 N C 0.493 175.995 175.510 -0.015 0.000 1.036 175 N CA 0.614 53.653 53.050 -0.017 0.000 0.901 175 N CB 0.212 38.690 38.487 -0.016 0.000 0.976 175 N HN 0.586 nan 8.380 nan 0.000 0.444 176 S N 0.379 116.071 115.700 -0.015 0.000 2.564 176 S HA 0.600 5.070 4.470 0.000 0.000 0.274 176 S C -2.898 171.694 174.600 -0.013 0.000 1.124 176 S CA -1.115 57.077 58.200 -0.013 0.000 0.869 176 S CB 2.454 65.647 63.200 -0.011 0.000 1.105 176 S HN -0.086 nan 8.310 nan 0.000 0.472 177 P HA 0.443 nan 4.420 nan 0.000 0.276 177 P C -0.814 176.480 177.300 -0.010 0.000 1.244 177 P CA -0.632 62.461 63.100 -0.011 0.000 0.801 177 P CB 0.526 32.220 31.700 -0.010 0.000 1.006 178 I N 2.036 122.600 120.570 -0.010 0.000 2.311 178 I HA -0.000 4.170 4.170 0.000 0.000 0.297 178 I C 1.616 177.728 176.117 -0.008 0.000 1.131 178 I CA 0.011 61.305 61.300 -0.009 0.000 1.289 178 I CB 0.329 38.324 38.000 -0.009 0.000 1.446 178 I HN 0.457 nan 8.210 nan 0.000 0.524 179 T N 0.857 115.406 114.554 -0.007 0.000 3.194 179 T HA 0.056 4.406 4.350 0.000 0.000 0.251 179 T C 0.716 175.413 174.700 -0.005 0.000 1.132 179 T CA -0.246 61.850 62.100 -0.006 0.000 1.028 179 T CB -0.045 68.820 68.868 -0.006 0.000 0.976 179 T HN 0.612 nan 8.240 nan 0.000 0.535 180 E N 0.000 120.197 120.200 -0.005 0.000 2.725 180 E HA 0.000 4.350 4.350 0.000 0.000 0.291 180 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 180 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440