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 2q32_1_A DATA FIRST_RESID 29 DATA SEQUENCE RMADLSELLK EGTKEAHDRA ENTQFVKDFL KGNIKKELFK LATTALYFTY DATA SEQUENCE SALEEEMERN KDHPAFAPLY FPMELHRKEA LTKDMEYFFG ENWEEQVQAP DATA SEQUENCE KAAQKYVERI HYIGQNEPEL LVAHAYTRYM GDLSGGQVLK KVAQRALKLP DATA SEQUENCE STGEGTQFYL FENVDNAQQF KQLYRARMNA LDLNMKTKER IVEEANKAFE DATA SEQUENCE YNMQIFNELD QAG 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 29 R HA 0.000 nan 4.340 nan 0.000 0.208 29 R C 0.000 176.302 176.300 0.003 0.000 0.893 29 R CA 0.000 56.101 56.100 0.001 0.000 0.921 29 R CB 0.000 30.301 30.300 0.002 0.000 0.687 30 M N 1.145 120.747 119.600 0.004 0.000 2.279 30 M HA 0.112 4.582 4.480 -0.017 0.000 0.264 30 M C 1.887 178.189 176.300 0.004 0.000 1.062 30 M CA 1.966 57.269 55.300 0.005 0.000 1.099 30 M CB -0.299 32.304 32.600 0.005 0.000 1.394 30 M HN 0.438 nan 8.290 nan 0.000 0.426 31 A N -0.596 122.225 122.820 0.002 0.000 2.275 31 A HA 0.033 4.343 4.320 -0.017 0.000 0.212 31 A C 0.177 177.759 177.584 -0.004 0.000 1.201 31 A CA -0.094 51.943 52.037 0.000 0.000 0.843 31 A CB -0.340 18.660 19.000 0.001 0.000 0.873 31 A HN 0.240 nan 8.150 nan 0.000 0.492 32 D N 0.228 120.624 120.400 -0.006 0.000 2.493 32 D HA 0.089 4.719 4.640 -0.017 0.000 0.240 32 D C 1.245 177.531 176.300 -0.023 0.000 1.142 32 D CA -0.087 53.904 54.000 -0.014 0.000 0.872 32 D CB 0.914 41.707 40.800 -0.011 0.000 1.173 32 D HN 0.112 nan 8.370 nan 0.000 0.467 33 L N 3.864 125.064 121.223 -0.038 0.000 2.013 33 L HA -0.273 4.057 4.340 -0.017 0.000 0.212 33 L C 2.221 179.036 176.870 -0.093 0.000 1.073 33 L CA 2.268 57.073 54.840 -0.058 0.000 0.753 33 L CB -1.098 40.917 42.059 -0.074 0.000 0.890 33 L HN 0.540 nan 8.230 nan 0.000 0.432 34 S N -1.647 113.982 115.700 -0.117 0.000 2.383 34 S HA -0.188 4.271 4.470 -0.017 0.000 0.229 34 S C 1.836 176.433 174.600 -0.005 0.000 1.030 34 S CA 1.181 59.313 58.200 -0.113 0.000 1.002 34 S CB -0.596 62.577 63.200 -0.046 0.000 0.829 34 S HN 0.573 nan 8.310 nan 0.000 0.467 35 E N 1.491 121.691 120.200 0.000 0.000 2.072 35 E HA 0.079 4.418 4.350 -0.017 0.000 0.190 35 E C 2.171 178.781 176.600 0.018 0.000 0.982 35 E CA 0.846 57.256 56.400 0.016 0.000 0.803 35 E CB -0.461 29.246 29.700 0.011 0.000 0.755 35 E HN 0.574 nan 8.360 nan 0.000 0.453 36 L N 0.389 121.617 121.223 0.008 0.000 2.141 36 L HA -0.142 4.188 4.340 -0.017 0.000 0.209 36 L C 2.532 179.420 176.870 0.031 0.000 1.094 36 L CA 0.641 55.490 54.840 0.015 0.000 0.763 36 L CB -0.342 41.722 42.059 0.009 0.000 0.908 36 L HN 0.089 nan 8.230 nan 0.000 0.437 37 L N -0.318 120.926 121.223 0.036 0.000 2.027 37 L HA -0.213 4.117 4.340 -0.017 0.000 0.206 37 L C 2.724 179.661 176.870 0.111 0.000 1.074 37 L CA 1.290 56.185 54.840 0.092 0.000 0.745 37 L CB -0.442 41.682 42.059 0.109 0.000 0.898 37 L HN 0.209 nan 8.230 nan 0.000 0.433 38 K N 0.151 120.610 120.400 0.097 0.000 2.032 38 K HA -0.244 4.066 4.320 -0.017 0.000 0.209 38 K C 2.026 178.643 176.600 0.028 0.000 1.048 38 K CA 1.737 58.064 56.287 0.067 0.000 0.927 38 K CB 0.101 32.636 32.500 0.057 0.000 0.712 38 K HN 0.087 nan 8.250 nan 0.000 0.441 39 E N -0.686 119.530 120.200 0.026 0.000 2.152 39 E HA -0.055 4.285 4.350 -0.017 0.000 0.192 39 E C 1.695 178.300 176.600 0.009 0.000 0.983 39 E CA 1.209 57.617 56.400 0.014 0.000 0.818 39 E CB -0.197 29.511 29.700 0.014 0.000 0.758 39 E HN 0.515 nan 8.360 nan 0.000 0.467 40 G N -0.613 108.199 108.800 0.019 0.000 2.494 40 G HA2 -0.140 3.810 3.960 -0.017 0.000 0.216 40 G HA3 -0.140 3.810 3.960 -0.017 0.000 0.216 40 G C 1.353 176.252 174.900 -0.002 0.000 1.140 40 G CA 1.159 46.269 45.100 0.016 0.000 0.801 40 G HN 0.381 nan 8.290 nan 0.000 0.536 41 T N -2.511 112.036 114.554 -0.012 0.000 3.174 41 T HA 0.341 4.681 4.350 -0.017 0.000 0.269 41 T C 1.608 176.194 174.700 -0.190 0.000 1.017 41 T CA -0.131 61.901 62.100 -0.114 0.000 0.899 41 T CB 0.600 69.443 68.868 -0.042 0.000 1.077 41 T HN 0.089 nan 8.240 nan 0.000 0.552 42 K N 1.403 121.752 120.400 -0.085 0.000 2.009 42 K HA -0.129 4.181 4.320 -0.017 0.000 0.210 42 K C 1.957 178.522 176.600 -0.057 0.000 1.049 42 K CA 1.442 57.700 56.287 -0.049 0.000 0.929 42 K CB -0.015 32.475 32.500 -0.017 0.000 0.714 42 K HN 0.304 nan 8.250 nan 0.000 0.440 43 E N 0.125 120.280 120.200 -0.075 0.000 2.077 43 E HA -0.155 4.185 4.350 -0.017 0.000 0.193 43 E C 1.911 178.436 176.600 -0.126 0.000 0.989 43 E CA 1.084 57.441 56.400 -0.072 0.000 0.800 43 E CB -0.213 29.455 29.700 -0.052 0.000 0.746 43 E HN 0.349 nan 8.360 nan 0.000 0.452 44 A N 1.283 123.960 122.820 -0.238 0.000 1.902 44 A HA -0.217 4.093 4.320 -0.017 0.000 0.217 44 A C 2.154 179.442 177.584 -0.494 0.000 1.181 44 A CA 1.720 53.532 52.037 -0.375 0.000 0.623 44 A CB -0.846 17.826 19.000 -0.547 0.000 0.818 44 A HN 0.355 nan 8.150 nan 0.000 0.443 45 H N -0.554 118.079 119.070 -0.728 0.000 2.387 45 H HA -0.138 4.408 4.556 -0.017 0.000 0.299 45 H C 1.653 176.947 175.328 -0.058 0.000 1.090 45 H CA 1.722 57.559 56.048 -0.351 0.000 1.332 45 H CB -0.159 29.485 29.762 -0.196 0.000 1.386 45 H HN 0.452 nan 8.280 nan 0.000 0.516 46 D N 0.523 120.887 120.400 -0.060 0.000 2.104 46 D HA -0.142 4.487 4.640 -0.017 0.000 0.194 46 D C 2.445 178.714 176.300 -0.051 0.000 0.994 46 D CA 0.748 54.722 54.000 -0.043 0.000 0.830 46 D CB -0.007 40.791 40.800 -0.003 0.000 0.959 46 D HN 0.361 nan 8.370 nan 0.000 0.452 47 R N 0.158 120.634 120.500 -0.040 0.000 2.083 47 R HA -0.130 4.200 4.340 -0.017 0.000 0.237 47 R C 2.314 178.647 176.300 0.054 0.000 1.137 47 R CA 1.460 57.565 56.100 0.008 0.000 0.951 47 R CB -0.175 30.132 30.300 0.012 0.000 0.851 47 R HN 0.088 nan 8.270 nan 0.000 0.434 48 A N 0.616 123.482 122.820 0.076 0.000 1.929 48 A HA -0.140 4.170 4.320 -0.017 0.000 0.216 48 A C 1.870 179.502 177.584 0.081 0.000 1.176 48 A CA 1.102 53.252 52.037 0.188 0.000 0.628 48 A CB -0.289 18.915 19.000 0.341 0.000 0.816 48 A HN 0.304 nan 8.150 nan 0.000 0.444 49 E N -0.125 120.040 120.200 -0.060 0.000 2.085 49 E HA -0.189 4.151 4.350 -0.017 0.000 0.194 49 E C 0.873 177.461 176.600 -0.019 0.000 0.994 49 E CA 1.464 57.819 56.400 -0.074 0.000 0.801 49 E CB -0.191 29.423 29.700 -0.143 0.000 0.743 49 E HN 0.730 nan 8.360 nan 0.000 0.453 50 N N -0.287 118.411 118.700 -0.004 0.000 2.268 50 N HA -0.003 4.726 4.740 -0.017 0.000 0.204 50 N C -0.373 175.153 175.510 0.027 0.000 1.124 50 N CA -0.026 53.029 53.050 0.009 0.000 0.838 50 N CB 0.910 39.402 38.487 0.007 0.000 0.994 50 N HN -0.129 nan 8.380 nan 0.000 0.489 51 T N 0.098 114.681 114.554 0.048 0.000 2.869 51 T HA 0.006 4.346 4.350 -0.017 0.000 0.295 51 T C 1.262 175.997 174.700 0.059 0.000 0.987 51 T CA -0.233 61.915 62.100 0.080 0.000 1.109 51 T CB 1.152 70.117 68.868 0.163 0.000 0.932 51 T HN 0.032 nan 8.240 nan 0.000 0.518 52 Q N 3.625 123.472 119.800 0.078 0.000 2.152 52 Q HA -0.124 4.206 4.340 -0.017 0.000 0.206 52 Q C 1.556 177.592 176.000 0.060 0.000 0.985 52 Q CA 2.013 57.854 55.803 0.063 0.000 0.863 52 Q CB -0.581 28.205 28.738 0.079 0.000 0.904 52 Q HN 0.855 nan 8.270 nan 0.000 0.422 53 F N -1.000 118.921 119.950 -0.048 0.000 2.186 53 F HA -0.115 4.401 4.527 -0.017 0.000 0.299 53 F C 1.743 177.450 175.800 -0.155 0.000 1.090 53 F CA 1.043 58.990 58.000 -0.090 0.000 1.307 53 F CB -0.117 38.821 39.000 -0.104 0.000 1.019 53 F HN -0.049 nan 8.300 nan 0.000 0.489 54 V N 0.782 120.567 119.914 -0.215 0.000 2.307 54 V HA -0.294 3.816 4.120 -0.017 0.000 0.245 54 V C 2.352 178.377 176.094 -0.116 0.000 1.045 54 V CA 2.190 64.343 62.300 -0.246 0.000 1.024 54 V CB -0.677 31.034 31.823 -0.187 0.000 0.651 54 V HN 0.246 nan 8.190 nan 0.000 0.449 55 K N -0.133 120.218 120.400 -0.081 0.000 2.032 55 K HA -0.217 4.093 4.320 -0.017 0.000 0.209 55 K C 1.932 178.482 176.600 -0.084 0.000 1.048 55 K CA 1.831 58.085 56.287 -0.054 0.000 0.927 55 K CB -0.370 32.110 32.500 -0.033 0.000 0.712 55 K HN 0.446 nan 8.250 nan 0.000 0.441 56 D N 0.292 120.617 120.400 -0.126 0.000 2.144 56 D HA -0.164 4.466 4.640 -0.017 0.000 0.199 56 D C 1.659 177.843 176.300 -0.194 0.000 0.984 56 D CA 0.912 54.821 54.000 -0.151 0.000 0.834 56 D CB -0.218 40.487 40.800 -0.158 0.000 0.955 56 D HN 0.108 nan 8.370 nan 0.000 0.465 57 F N 1.324 121.039 119.950 -0.390 0.000 2.084 57 F HA -0.111 4.406 4.527 -0.016 0.000 0.296 57 F C 2.179 177.859 175.800 -0.199 0.000 1.111 57 F CA 1.078 58.880 58.000 -0.329 0.000 1.224 57 F CB -0.342 38.422 39.000 -0.394 0.000 0.991 57 F HN -0.149 nan 8.300 nan 0.000 0.471 58 L N 0.359 121.562 121.223 -0.034 0.000 2.127 58 L HA -0.253 4.077 4.340 -0.017 0.000 0.211 58 L C 2.166 178.922 176.870 -0.189 0.000 1.089 58 L CA 1.585 56.374 54.840 -0.085 0.000 0.757 58 L CB -0.653 41.417 42.059 0.019 0.000 0.899 58 L HN 0.134 nan 8.230 nan 0.000 0.434 59 K N -0.360 119.932 120.400 -0.179 0.000 2.418 59 K HA 0.099 4.409 4.320 -0.017 0.000 0.195 59 K C 1.160 177.638 176.600 -0.204 0.000 1.035 59 K CA 0.608 56.800 56.287 -0.159 0.000 1.003 59 K CB 0.238 32.671 32.500 -0.113 0.000 0.793 59 K HN 0.409 nan 8.250 nan 0.000 0.494 60 G N 1.696 110.310 108.800 -0.309 0.000 2.130 60 G HA2 -0.189 3.761 3.960 -0.017 0.000 0.216 60 G HA3 -0.189 3.761 3.960 -0.017 0.000 0.216 60 G C 0.248 175.002 174.900 -0.244 0.000 0.999 60 G CA -0.035 44.869 45.100 -0.326 0.000 0.686 60 G HN 0.214 nan 8.290 nan 0.000 0.515 61 N N -0.208 118.364 118.700 -0.214 0.000 2.336 61 N HA 0.203 4.932 4.740 -0.017 0.000 0.189 61 N C 0.726 176.173 175.510 -0.105 0.000 1.113 61 N CA 0.216 53.185 53.050 -0.135 0.000 0.858 61 N CB 0.274 38.698 38.487 -0.105 0.000 0.970 61 N HN 0.570 nan 8.380 nan 0.000 0.471 62 I N 1.510 122.004 120.570 -0.128 0.000 2.312 62 I HA 0.070 4.230 4.170 -0.017 0.000 0.291 62 I C 0.437 176.552 176.117 -0.004 0.000 1.031 62 I CA -0.358 60.929 61.300 -0.023 0.000 1.293 62 I CB 0.865 38.897 38.000 0.054 0.000 1.403 62 I HN -0.253 nan 8.210 nan 0.000 0.484 63 K N 5.012 125.428 120.400 0.028 0.000 2.149 63 K HA 0.095 4.404 4.320 -0.017 0.000 0.245 63 K C 1.146 177.778 176.600 0.054 0.000 1.024 63 K CA -0.353 55.946 56.287 0.020 0.000 0.899 63 K CB 0.718 33.234 32.500 0.026 0.000 1.038 63 K HN 0.412 nan 8.250 nan 0.000 0.496 64 K N 1.256 121.670 120.400 0.023 0.000 2.020 64 K HA -0.233 4.077 4.320 -0.017 0.000 0.212 64 K C 1.445 178.049 176.600 0.008 0.000 1.050 64 K CA 1.666 57.963 56.287 0.018 0.000 0.929 64 K CB 0.148 32.658 32.500 0.016 0.000 0.714 64 K HN 0.424 nan 8.250 nan 0.000 0.443 65 E N 0.690 120.900 120.200 0.016 0.000 2.110 65 E HA -0.191 4.149 4.350 -0.017 0.000 0.193 65 E C 1.991 178.631 176.600 0.067 0.000 0.988 65 E CA 0.785 57.197 56.400 0.019 0.000 0.804 65 E CB -0.264 29.458 29.700 0.037 0.000 0.745 65 E HN 0.253 nan 8.360 nan 0.000 0.458 66 L N 0.110 121.401 121.223 0.113 0.000 2.141 66 L HA -0.075 4.255 4.340 -0.017 0.000 0.209 66 L C 2.128 179.124 176.870 0.209 0.000 1.094 66 L CA 1.169 56.111 54.840 0.170 0.000 0.763 66 L CB -0.521 41.666 42.059 0.213 0.000 0.908 66 L HN -0.010 nan 8.230 nan 0.000 0.437 67 F N 0.366 120.334 119.950 0.030 0.000 2.146 67 F HA -0.194 4.323 4.527 -0.017 0.000 0.298 67 F C 2.323 178.049 175.800 -0.124 0.000 1.096 67 F CA 1.728 59.725 58.000 -0.005 0.000 1.275 67 F CB -0.165 38.795 39.000 -0.067 0.000 1.008 67 F HN 0.012 nan 8.300 nan 0.000 0.480 68 K N -0.243 120.053 120.400 -0.173 0.000 2.057 68 K HA -0.188 4.122 4.320 -0.017 0.000 0.207 68 K C 1.947 178.569 176.600 0.037 0.000 1.049 68 K CA 1.563 57.715 56.287 -0.226 0.000 0.931 68 K CB -0.532 31.801 32.500 -0.278 0.000 0.714 68 K HN 0.246 nan 8.250 nan 0.000 0.440 69 L N 0.925 122.188 121.223 0.067 0.000 2.027 69 L HA -0.119 4.211 4.340 -0.017 0.000 0.206 69 L C 2.209 179.089 176.870 0.017 0.000 1.074 69 L CA 1.731 56.625 54.840 0.090 0.000 0.745 69 L CB -0.634 41.483 42.059 0.096 0.000 0.898 69 L HN 0.137 nan 8.230 nan 0.000 0.433 70 A N -1.558 121.248 122.820 -0.024 0.000 1.908 70 A HA -0.240 4.070 4.320 -0.017 0.000 0.218 70 A C 2.250 179.712 177.584 -0.204 0.000 1.181 70 A CA 2.444 54.438 52.037 -0.071 0.000 0.627 70 A CB -1.243 17.766 19.000 0.016 0.000 0.818 70 A HN 0.524 nan 8.150 nan 0.000 0.445 71 T N -0.376 113.972 114.554 -0.343 0.000 2.867 71 T HA -0.093 4.247 4.350 -0.017 0.000 0.268 71 T C 1.946 176.535 174.700 -0.184 0.000 1.057 71 T CA 1.730 63.606 62.100 -0.373 0.000 1.136 71 T CB -0.499 68.118 68.868 -0.419 0.000 0.874 71 T HN 0.566 nan 8.240 nan 0.000 0.466 72 T N 2.219 116.744 114.554 -0.049 0.000 2.674 72 T HA -0.052 4.288 4.350 -0.017 0.000 0.265 72 T C 2.479 177.291 174.700 0.187 0.000 1.039 72 T CA 1.234 63.378 62.100 0.073 0.000 1.150 72 T CB -0.644 68.312 68.868 0.148 0.000 0.864 72 T HN 0.447 nan 8.240 nan 0.000 0.427 73 A N 1.355 124.240 122.820 0.108 0.000 1.908 73 A HA -0.056 4.254 4.320 -0.017 0.000 0.218 73 A C 2.337 179.942 177.584 0.035 0.000 1.181 73 A CA 1.366 53.459 52.037 0.093 0.000 0.627 73 A CB -0.970 18.027 19.000 -0.005 0.000 0.818 73 A HN 0.490 nan 8.150 nan 0.000 0.445 74 L N -2.222 118.953 121.223 -0.080 0.000 2.042 74 L HA -0.226 4.104 4.340 -0.017 0.000 0.210 74 L C 2.607 179.456 176.870 -0.036 0.000 1.076 74 L CA 1.995 56.759 54.840 -0.126 0.000 0.749 74 L CB -0.794 40.936 42.059 -0.549 0.000 0.893 74 L HN 0.597 nan 8.230 nan 0.000 0.432 75 Y N 0.427 120.593 120.300 -0.224 0.000 2.097 75 Y HA -0.311 4.229 4.550 -0.016 0.000 0.282 75 Y C 2.290 178.072 175.900 -0.197 0.000 1.152 75 Y CA 1.688 59.615 58.100 -0.288 0.000 1.136 75 Y CB -0.467 37.689 38.460 -0.506 0.000 0.975 75 Y HN -0.040 nan 8.280 nan 0.000 0.498 76 F N -0.083 119.827 119.950 -0.066 0.000 2.206 76 F HA -0.134 4.382 4.527 -0.017 0.000 0.298 76 F C 2.715 178.436 175.800 -0.132 0.000 1.090 76 F CA 1.761 59.688 58.000 -0.122 0.000 1.323 76 F CB -1.153 37.865 39.000 0.031 0.000 1.028 76 F HN 0.180 nan 8.300 nan 0.000 0.492 77 T N -2.855 111.737 114.554 0.062 0.000 2.812 77 T HA -0.207 4.133 4.350 -0.017 0.000 0.264 77 T C 1.827 176.457 174.700 -0.117 0.000 1.042 77 T CA 1.211 63.292 62.100 -0.031 0.000 1.140 77 T CB -1.041 67.684 68.868 -0.239 0.000 0.870 77 T HN 0.222 nan 8.240 nan 0.000 0.445 78 Y N 2.317 122.528 120.300 -0.149 0.000 2.242 78 Y HA -0.023 4.517 4.550 -0.017 0.000 0.291 78 Y C 3.216 179.028 175.900 -0.147 0.000 1.137 78 Y CA 1.244 59.274 58.100 -0.116 0.000 1.181 78 Y CB -0.537 37.874 38.460 -0.080 0.000 0.989 78 Y HN 0.219 nan 8.280 nan 0.000 0.527 79 S N 0.034 115.653 115.700 -0.135 0.000 2.359 79 S HA -0.303 4.157 4.470 -0.017 0.000 0.224 79 S C 2.365 176.923 174.600 -0.070 0.000 1.035 79 S CA 1.235 59.327 58.200 -0.180 0.000 1.018 79 S CB -0.830 62.148 63.200 -0.371 0.000 0.876 79 S HN 0.538 nan 8.310 nan 0.000 0.448 80 A N 1.543 124.311 122.820 -0.088 0.000 1.858 80 A HA -0.051 4.259 4.320 -0.017 0.000 0.216 80 A C 2.174 179.636 177.584 -0.203 0.000 1.190 80 A CA 1.595 53.517 52.037 -0.192 0.000 0.617 80 A CB -0.883 17.878 19.000 -0.399 0.000 0.827 80 A HN 0.406 nan 8.150 nan 0.000 0.443 81 L N 0.110 121.244 121.223 -0.148 0.000 2.042 81 L HA -0.171 4.159 4.340 -0.017 0.000 0.210 81 L C 2.066 178.913 176.870 -0.038 0.000 1.076 81 L CA 2.578 57.355 54.840 -0.104 0.000 0.749 81 L CB -0.652 41.378 42.059 -0.049 0.000 0.893 81 L HN 0.537 nan 8.230 nan 0.000 0.432 82 E N -0.958 119.221 120.200 -0.034 0.000 2.216 82 E HA -0.200 4.139 4.350 -0.017 0.000 0.192 82 E C 1.993 178.598 176.600 0.009 0.000 0.988 82 E CA 0.833 57.166 56.400 -0.112 0.000 0.834 82 E CB -0.026 29.478 29.700 -0.327 0.000 0.772 82 E HN 0.626 nan 8.360 nan 0.000 0.479 83 E N 0.921 121.136 120.200 0.024 0.000 2.072 83 E HA -0.202 4.138 4.350 -0.017 0.000 0.191 83 E C 1.589 178.213 176.600 0.040 0.000 0.985 83 E CA 0.831 57.272 56.400 0.067 0.000 0.801 83 E CB 0.260 30.026 29.700 0.110 0.000 0.750 83 E HN 0.111 nan 8.360 nan 0.000 0.452 84 E N 0.085 120.279 120.200 -0.010 0.000 2.208 84 E HA -0.115 4.224 4.350 -0.017 0.000 0.193 84 E C 2.016 178.517 176.600 -0.164 0.000 0.988 84 E CA 0.740 57.087 56.400 -0.088 0.000 0.828 84 E CB -0.127 29.480 29.700 -0.156 0.000 0.763 84 E HN 0.444 nan 8.360 nan 0.000 0.478 85 M N 0.185 119.724 119.600 -0.103 0.000 2.254 85 M HA -0.084 4.386 4.480 -0.017 0.000 0.265 85 M C 2.186 178.529 176.300 0.071 0.000 1.066 85 M CA 1.025 56.270 55.300 -0.092 0.000 1.123 85 M CB -0.054 32.724 32.600 0.298 0.000 1.388 85 M HN 0.012 nan 8.290 nan 0.000 0.425 86 E N 0.463 120.751 120.200 0.148 0.000 2.107 86 E HA -0.185 4.155 4.350 -0.017 0.000 0.191 86 E C 2.070 178.626 176.600 -0.073 0.000 0.982 86 E CA 0.816 57.252 56.400 0.061 0.000 0.809 86 E CB 0.049 29.873 29.700 0.207 0.000 0.756 86 E HN 0.376 nan 8.360 nan 0.000 0.459 87 R N 0.476 120.946 120.500 -0.051 0.000 2.096 87 R HA -0.073 4.257 4.340 -0.017 0.000 0.235 87 R C 1.031 177.282 176.300 -0.083 0.000 1.127 87 R CA 1.255 57.317 56.100 -0.064 0.000 0.968 87 R CB 0.065 30.327 30.300 -0.062 0.000 0.861 87 R HN 0.092 nan 8.270 nan 0.000 0.440 88 N N 0.887 119.518 118.700 -0.115 0.000 2.238 88 N HA -0.026 4.704 4.740 -0.017 0.000 0.222 88 N C 0.610 176.151 175.510 0.052 0.000 1.133 88 N CA 0.095 53.115 53.050 -0.049 0.000 0.854 88 N CB 0.735 39.123 38.487 -0.165 0.000 1.041 88 N HN 0.392 nan 8.380 nan 0.000 0.510 89 K N 0.218 120.518 120.400 -0.167 0.000 2.218 89 K HA -0.105 4.205 4.320 -0.017 0.000 0.205 89 K C 0.074 176.590 176.600 -0.139 0.000 1.046 89 K CA 1.348 57.393 56.287 -0.403 0.000 0.933 89 K CB 0.113 31.985 32.500 -1.047 0.000 0.728 89 K HN -0.102 nan 8.250 nan 0.000 0.454 90 D N -0.031 120.340 120.400 -0.050 0.000 2.369 90 D HA -0.010 4.620 4.640 -0.017 0.000 0.211 90 D C -0.146 176.170 176.300 0.027 0.000 1.077 90 D CA 0.055 54.044 54.000 -0.019 0.000 0.842 90 D CB -0.087 40.694 40.800 -0.032 0.000 0.947 90 D HN 0.289 nan 8.370 nan 0.000 0.509 91 H N 1.702 120.780 119.070 0.013 0.000 2.803 91 H HA 0.048 4.599 4.556 -0.008 0.000 0.330 91 H C -1.601 173.750 175.328 0.039 0.000 1.057 91 H CA -1.124 54.943 56.048 0.032 0.000 1.458 91 H CB 1.873 31.667 29.762 0.054 0.000 1.470 91 H HN -0.206 nan 8.280 nan 0.000 0.560 92 P HA -0.104 nan 4.420 nan 0.000 0.218 92 P C 0.762 178.109 177.300 0.079 0.000 1.148 92 P CA 1.745 64.792 63.100 -0.089 0.000 0.822 92 P CB 0.176 31.767 31.700 -0.183 0.000 0.784 93 A N -3.263 119.752 122.820 0.325 0.000 2.251 93 A HA 0.089 4.399 4.320 -0.017 0.000 0.209 93 A C 1.565 179.332 177.584 0.304 0.000 1.187 93 A CA 0.547 52.763 52.037 0.298 0.000 0.823 93 A CB -1.051 18.146 19.000 0.329 0.000 0.846 93 A HN 0.225 nan 8.150 nan 0.000 0.486 94 F N -1.868 118.177 119.950 0.158 0.000 2.815 94 F HA 0.402 4.918 4.527 -0.019 0.000 0.328 94 F C 2.017 177.842 175.800 0.040 0.000 0.982 94 F CA 0.351 58.400 58.000 0.081 0.000 1.154 94 F CB -0.198 38.838 39.000 0.060 0.000 0.980 94 F HN 0.129 nan 8.300 nan 0.000 0.603 95 A N 1.798 124.590 122.820 -0.047 0.000 1.903 95 A HA -0.165 4.145 4.320 -0.017 0.000 0.219 95 A C -0.398 176.995 177.584 -0.318 0.000 1.191 95 A CA 2.375 54.326 52.037 -0.143 0.000 0.638 95 A CB -2.192 16.774 19.000 -0.056 0.000 0.823 95 A HN 0.380 nan 8.150 nan 0.000 0.451 96 P HA -0.084 nan 4.420 nan 0.000 0.219 96 P C 0.916 177.874 177.300 -0.570 0.000 1.146 96 P CA 0.814 63.704 63.100 -0.350 0.000 0.808 96 P CB -0.107 31.451 31.700 -0.236 0.000 0.779 97 L N -3.053 117.747 121.223 -0.705 0.000 2.611 97 L HA 0.081 4.411 4.340 -0.017 0.000 0.229 97 L C 0.736 177.207 176.870 -0.665 0.000 1.137 97 L CA -0.377 54.034 54.840 -0.716 0.000 0.901 97 L CB -0.644 41.009 42.059 -0.677 0.000 1.098 97 L HN -0.017 nan 8.230 nan 0.000 0.456 98 Y N 0.791 120.535 120.300 -0.926 0.000 2.584 98 Y HA 0.124 4.665 4.550 -0.015 0.000 0.351 98 Y C -0.403 175.147 175.900 -0.583 0.000 1.030 98 Y CA -0.309 57.518 58.100 -0.456 0.000 1.332 98 Y CB 0.060 38.385 38.460 -0.224 0.000 1.148 98 Y HN -0.025 nan 8.280 nan 0.000 0.528 99 F N 8.698 128.468 119.950 -0.299 0.000 2.523 99 F HA 0.301 4.821 4.527 -0.012 0.000 0.322 99 F C -1.810 173.606 175.800 -0.641 0.000 1.361 99 F CA -2.313 55.493 58.000 -0.322 0.000 1.151 99 F CB 0.676 39.708 39.000 0.053 0.000 1.391 99 F HN 0.428 nan 8.300 nan 0.000 0.566 100 P HA -0.199 nan 4.420 nan 0.000 0.216 100 P C 1.883 178.887 177.300 -0.493 0.000 1.153 100 P CA 1.576 63.925 63.100 -1.252 0.000 0.848 100 P CB 0.455 31.635 31.700 -0.868 0.000 0.787 101 M N -1.036 118.406 119.600 -0.263 0.000 2.254 101 M HA -0.104 4.365 4.480 -0.017 0.000 0.265 101 M C 1.730 177.981 176.300 -0.082 0.000 1.066 101 M CA 1.698 56.930 55.300 -0.114 0.000 1.123 101 M CB -0.219 32.343 32.600 -0.063 0.000 1.388 101 M HN -0.172 nan 8.290 nan 0.000 0.425 102 E N -0.230 119.915 120.200 -0.091 0.000 2.122 102 E HA 0.021 4.360 4.350 -0.017 0.000 0.190 102 E C 1.575 178.112 176.600 -0.105 0.000 0.977 102 E CA 0.963 57.250 56.400 -0.189 0.000 0.820 102 E CB 0.273 29.705 29.700 -0.447 0.000 0.770 102 E HN 0.422 nan 8.360 nan 0.000 0.462 103 L N -1.112 120.086 121.223 -0.042 0.000 2.766 103 L HA 0.203 4.533 4.340 -0.017 0.000 0.241 103 L C 0.281 177.278 176.870 0.212 0.000 1.080 103 L CA -0.129 54.759 54.840 0.081 0.000 0.909 103 L CB 0.225 42.160 42.059 -0.205 0.000 1.277 103 L HN 0.107 nan 8.230 nan 0.000 0.510 104 H N 1.041 120.113 119.070 0.004 0.000 2.964 104 H HA 0.082 4.627 4.556 -0.017 0.000 0.328 104 H C 0.370 175.746 175.328 0.080 0.000 1.030 104 H CA -0.466 55.643 56.048 0.101 0.000 1.445 104 H CB 1.230 31.038 29.762 0.077 0.000 1.449 104 H HN -0.019 nan 8.280 nan 0.000 0.581 105 R N 2.728 123.361 120.500 0.221 0.000 2.335 105 R HA -0.002 4.328 4.340 -0.017 0.000 0.210 105 R C 1.845 178.153 176.300 0.013 0.000 0.892 105 R CA 0.014 56.114 56.100 0.000 0.000 1.048 105 R CB -0.187 29.991 30.300 -0.203 0.000 1.067 105 R HN 0.589 nan 8.270 nan 0.000 0.524 106 K N 1.685 122.129 120.400 0.074 0.000 2.044 106 K HA -0.225 4.085 4.320 -0.017 0.000 0.210 106 K C 1.793 178.457 176.600 0.106 0.000 1.049 106 K CA 2.019 58.348 56.287 0.070 0.000 0.927 106 K CB 0.095 32.633 32.500 0.062 0.000 0.713 106 K HN 0.203 nan 8.250 nan 0.000 0.443 107 E N -0.229 120.024 120.200 0.089 0.000 2.051 107 E HA -0.213 4.126 4.350 -0.017 0.000 0.192 107 E C 1.767 178.379 176.600 0.020 0.000 0.991 107 E CA 1.257 57.699 56.400 0.070 0.000 0.799 107 E CB -0.177 29.559 29.700 0.060 0.000 0.748 107 E HN 0.421 nan 8.360 nan 0.000 0.449 108 A N 0.870 123.681 122.820 -0.016 0.000 1.898 108 A HA -0.115 4.195 4.320 -0.017 0.000 0.216 108 A C 2.224 179.779 177.584 -0.047 0.000 1.181 108 A CA 1.095 53.100 52.037 -0.054 0.000 0.620 108 A CB -0.632 18.295 19.000 -0.122 0.000 0.819 108 A HN 0.340 nan 8.150 nan 0.000 0.442 109 L N -0.650 120.550 121.223 -0.038 0.000 2.093 109 L HA -0.150 4.179 4.340 -0.017 0.000 0.208 109 L C 2.755 179.514 176.870 -0.186 0.000 1.085 109 L CA 1.648 56.431 54.840 -0.095 0.000 0.755 109 L CB -0.673 41.330 42.059 -0.094 0.000 0.904 109 L HN 0.357 nan 8.230 nan 0.000 0.435 110 T N -0.451 114.027 114.554 -0.127 0.000 2.746 110 T HA -0.200 4.140 4.350 -0.017 0.000 0.267 110 T C 1.867 176.395 174.700 -0.286 0.000 1.039 110 T CA 1.287 63.214 62.100 -0.288 0.000 1.142 110 T CB -0.080 68.804 68.868 0.027 0.000 0.866 110 T HN 0.314 nan 8.240 nan 0.000 0.444 111 K N 0.835 121.162 120.400 -0.121 0.000 2.097 111 K HA -0.096 4.213 4.320 -0.017 0.000 0.206 111 K C 2.039 178.594 176.600 -0.075 0.000 1.049 111 K CA 1.359 57.602 56.287 -0.073 0.000 0.933 111 K CB -0.137 32.339 32.500 -0.041 0.000 0.717 111 K HN 0.259 nan 8.250 nan 0.000 0.442 112 D N 0.583 120.936 120.400 -0.078 0.000 2.144 112 D HA -0.113 4.517 4.640 -0.017 0.000 0.200 112 D C 1.921 178.282 176.300 0.100 0.000 0.978 112 D CA 1.041 55.062 54.000 0.034 0.000 0.833 112 D CB -0.000 40.860 40.800 0.100 0.000 0.961 112 D HN 0.075 nan 8.370 nan 0.000 0.470 113 M N 0.569 120.042 119.600 -0.210 0.000 2.086 113 M HA -0.097 4.372 4.480 -0.017 0.000 0.261 113 M C 2.069 178.232 176.300 -0.228 0.000 1.067 113 M CA 1.243 56.306 55.300 -0.395 0.000 1.116 113 M CB -0.981 30.705 32.600 -1.525 0.000 1.348 113 M HN 0.059 nan 8.290 nan 0.000 0.407 114 E N -0.680 119.314 120.200 -0.343 0.000 2.058 114 E HA -0.260 4.080 4.350 -0.017 0.000 0.194 114 E C 1.936 178.585 176.600 0.082 0.000 0.997 114 E CA 1.688 58.094 56.400 0.009 0.000 0.801 114 E CB -0.405 29.328 29.700 0.055 0.000 0.746 114 E HN 0.486 nan 8.360 nan 0.000 0.450 115 Y N -0.129 120.110 120.300 -0.102 0.000 2.165 115 Y HA -0.268 4.272 4.550 -0.017 0.000 0.286 115 Y C 1.699 177.451 175.900 -0.247 0.000 1.155 115 Y CA 1.660 59.632 58.100 -0.212 0.000 1.164 115 Y CB -0.159 38.080 38.460 -0.368 0.000 0.978 115 Y HN -0.004 nan 8.280 nan 0.000 0.513 116 F N -2.077 117.857 119.950 -0.027 0.000 2.335 116 F HA 0.026 4.543 4.527 -0.017 0.000 0.296 116 F C 1.433 176.992 175.800 -0.401 0.000 1.091 116 F CA 1.037 58.876 58.000 -0.268 0.000 1.399 116 F CB -0.424 38.424 39.000 -0.253 0.000 1.067 116 F HN -0.010 nan 8.300 nan 0.000 0.520 117 F N -0.860 119.184 119.950 0.156 0.000 2.727 117 F HA 0.489 5.006 4.527 -0.017 0.000 0.302 117 F C 1.299 177.177 175.800 0.131 0.000 1.107 117 F CA 0.426 58.520 58.000 0.157 0.000 1.277 117 F CB -0.025 39.116 39.000 0.235 0.000 1.079 117 F HN -0.032 nan 8.300 nan 0.000 0.594 118 G N 0.812 109.773 108.800 0.267 0.000 2.631 118 G HA2 -0.223 3.727 3.960 -0.017 0.000 0.504 118 G HA3 -0.223 3.727 3.960 -0.017 0.000 0.504 118 G C 0.623 175.690 174.900 0.278 0.000 1.306 118 G CA -0.071 45.146 45.100 0.194 0.000 0.897 118 G HN 0.128 nan 8.290 nan 0.000 0.520 119 E N 0.462 120.770 120.200 0.181 0.000 2.086 119 E HA -0.261 4.079 4.350 -0.017 0.000 0.205 119 E C 1.520 178.186 176.600 0.109 0.000 1.027 119 E CA 2.121 58.615 56.400 0.156 0.000 0.830 119 E CB -0.324 29.423 29.700 0.078 0.000 0.751 119 E HN 0.768 nan 8.360 nan 0.000 0.456 120 N N 1.097 119.829 118.700 0.053 0.000 2.994 120 N HA -0.035 4.695 4.740 -0.017 0.000 0.306 120 N C 1.297 176.751 175.510 -0.093 0.000 1.348 120 N CA -0.193 52.804 53.050 -0.087 0.000 1.109 120 N CB -1.136 37.317 38.487 -0.058 0.000 1.415 120 N HN 0.426 nan 8.380 nan 0.000 0.529 121 W N 0.218 121.504 121.300 -0.024 0.000 2.402 121 W HA 0.070 4.720 4.660 -0.018 0.000 0.286 121 W C 0.624 177.018 176.519 -0.209 0.000 1.221 121 W CA 0.166 57.456 57.345 -0.092 0.000 1.257 121 W CB -0.500 28.917 29.460 -0.071 0.000 1.120 121 W HN 0.180 nan 8.180 nan 0.000 0.551 122 E N 1.495 121.033 120.200 -1.103 0.000 2.118 122 E HA -0.242 4.098 4.350 -0.017 0.000 0.195 122 E C 2.035 178.424 176.600 -0.352 0.000 0.992 122 E CA 2.413 58.227 56.400 -0.975 0.000 0.804 122 E CB -0.223 28.826 29.700 -1.084 0.000 0.741 122 E HN 0.534 nan 8.360 nan 0.000 0.458 123 E N 0.024 120.065 120.200 -0.265 0.000 2.502 123 E HA -0.103 4.237 4.350 -0.017 0.000 0.194 123 E C 1.285 177.850 176.600 -0.060 0.000 1.062 123 E CA 0.283 56.609 56.400 -0.124 0.000 0.867 123 E CB 0.132 29.772 29.700 -0.100 0.000 0.888 123 E HN 0.284 nan 8.360 nan 0.000 0.510 124 Q N 0.870 120.634 119.800 -0.060 0.000 2.319 124 Q HA 0.127 4.457 4.340 -0.017 0.000 0.209 124 Q C 0.387 176.360 176.000 -0.045 0.000 0.884 124 Q CA 0.142 55.940 55.803 -0.008 0.000 0.938 124 Q CB 1.459 30.239 28.738 0.070 0.000 1.098 124 Q HN 0.265 nan 8.270 nan 0.000 0.517 125 V N -1.547 118.336 119.914 -0.052 0.000 3.040 125 V HA 0.609 4.719 4.120 -0.017 0.000 0.312 125 V C -1.129 175.027 176.094 0.104 0.000 1.115 125 V CA -1.071 61.234 62.300 0.008 0.000 0.998 125 V CB 1.897 33.706 31.823 -0.023 0.000 1.042 125 V HN 0.159 nan 8.190 nan 0.000 0.433 126 Q N 2.495 122.342 119.800 0.077 0.000 2.416 126 Q HA 0.822 5.152 4.340 -0.017 0.000 0.281 126 Q C -0.650 175.202 176.000 -0.246 0.000 1.067 126 Q CA -0.771 54.982 55.803 -0.082 0.000 0.809 126 Q CB 2.402 31.089 28.738 -0.085 0.000 1.418 126 Q HN 1.527 nan 8.270 nan 0.000 0.411 127 A N 3.226 125.600 122.820 -0.742 0.000 2.491 127 A HA 0.416 4.726 4.320 -0.017 0.000 0.261 127 A C -2.042 175.390 177.584 -0.252 0.000 1.101 127 A CA -0.935 50.690 52.037 -0.687 0.000 0.772 127 A CB -0.447 18.001 19.000 -0.920 0.000 1.043 127 A HN 0.586 nan 8.150 nan 0.000 0.501 128 P HA 0.111 nan 4.420 nan 0.000 0.272 128 P C 0.338 177.599 177.300 -0.066 0.000 1.230 128 P CA -0.280 62.783 63.100 -0.062 0.000 0.788 128 P CB 0.738 32.424 31.700 -0.025 0.000 0.949 129 K N 1.246 121.618 120.400 -0.047 0.000 2.044 129 K HA -0.178 4.132 4.320 -0.017 0.000 0.210 129 K C 2.050 178.639 176.600 -0.018 0.000 1.049 129 K CA 2.137 58.402 56.287 -0.036 0.000 0.927 129 K CB -0.814 31.672 32.500 -0.023 0.000 0.713 129 K HN 0.473 nan 8.250 nan 0.000 0.443 130 A N 1.458 124.271 122.820 -0.011 0.000 1.969 130 A HA -0.029 4.280 4.320 -0.017 0.000 0.218 130 A C 2.369 179.964 177.584 0.019 0.000 1.169 130 A CA 1.569 53.614 52.037 0.013 0.000 0.635 130 A CB -0.527 18.466 19.000 -0.011 0.000 0.810 130 A HN 0.340 nan 8.150 nan 0.000 0.445 131 A N -0.461 122.351 122.820 -0.014 0.000 1.898 131 A HA -0.191 4.119 4.320 -0.017 0.000 0.216 131 A C 2.091 179.677 177.584 0.003 0.000 1.181 131 A CA 1.572 53.606 52.037 -0.004 0.000 0.620 131 A CB -0.558 18.444 19.000 0.003 0.000 0.819 131 A HN 0.632 nan 8.150 nan 0.000 0.442 132 Q N -0.199 119.577 119.800 -0.040 0.000 2.096 132 Q HA -0.191 4.138 4.340 -0.017 0.000 0.204 132 Q C 1.994 177.965 176.000 -0.048 0.000 0.982 132 Q CA 1.616 57.384 55.803 -0.058 0.000 0.850 132 Q CB -0.194 28.500 28.738 -0.073 0.000 0.901 132 Q HN 0.501 nan 8.270 nan 0.000 0.422 133 K N -0.009 120.382 120.400 -0.015 0.000 2.057 133 K HA -0.185 4.125 4.320 -0.017 0.000 0.207 133 K C 1.976 178.471 176.600 -0.175 0.000 1.049 133 K CA 1.186 57.470 56.287 -0.005 0.000 0.931 133 K CB -0.368 32.209 32.500 0.129 0.000 0.714 133 K HN 0.314 nan 8.250 nan 0.000 0.440 134 Y N 1.881 121.994 120.300 -0.311 0.000 2.163 134 Y HA -0.210 4.330 4.550 -0.017 0.000 0.288 134 Y C 2.156 177.773 175.900 -0.471 0.000 1.136 134 Y CA 0.988 58.724 58.100 -0.605 0.000 1.147 134 Y CB -0.279 37.950 38.460 -0.383 0.000 0.987 134 Y HN -0.267 nan 8.280 nan 0.000 0.509 135 V N 1.130 120.908 119.914 -0.228 0.000 2.324 135 V HA -0.325 3.785 4.120 -0.017 0.000 0.250 135 V C 2.214 178.090 176.094 -0.363 0.000 1.060 135 V CA 2.376 64.498 62.300 -0.296 0.000 1.042 135 V CB -0.598 31.168 31.823 -0.096 0.000 0.650 135 V HN 0.477 nan 8.190 nan 0.000 0.450 136 E N -0.072 119.992 120.200 -0.226 0.000 2.208 136 E HA -0.190 4.150 4.350 -0.017 0.000 0.193 136 E C 2.267 178.759 176.600 -0.179 0.000 0.988 136 E CA 0.747 57.076 56.400 -0.119 0.000 0.828 136 E CB -0.285 29.376 29.700 -0.065 0.000 0.763 136 E HN 0.445 nan 8.360 nan 0.000 0.478 137 R N 1.174 121.442 120.500 -0.387 0.000 2.073 137 R HA -0.040 4.290 4.340 -0.017 0.000 0.229 137 R C 2.089 178.120 176.300 -0.448 0.000 1.120 137 R CA 0.641 56.505 56.100 -0.393 0.000 0.967 137 R CB -0.642 29.262 30.300 -0.661 0.000 0.862 137 R HN 0.128 nan 8.270 nan 0.000 0.436 138 I N 0.369 120.475 120.570 -0.774 0.000 2.286 138 I HA -0.180 3.980 4.170 -0.017 0.000 0.245 138 I C 1.625 177.463 176.117 -0.465 0.000 1.104 138 I CA 1.513 62.335 61.300 -0.797 0.000 1.397 138 I CB -0.458 36.943 38.000 -0.998 0.000 1.072 138 I HN 0.255 nan 8.210 nan 0.000 0.417 139 H N -1.075 117.832 119.070 -0.271 0.000 2.352 139 H HA -0.235 4.311 4.556 -0.018 0.000 0.299 139 H C 2.036 177.276 175.328 -0.147 0.000 1.097 139 H CA 2.041 57.983 56.048 -0.177 0.000 1.311 139 H CB -0.889 28.800 29.762 -0.121 0.000 1.377 139 H HN 0.474 nan 8.280 nan 0.000 0.504 140 Y N 1.166 121.414 120.300 -0.088 0.000 2.097 140 Y HA -0.205 4.337 4.550 -0.014 0.000 0.282 140 Y C 2.398 178.232 175.900 -0.111 0.000 1.152 140 Y CA 1.287 59.332 58.100 -0.091 0.000 1.136 140 Y CB -0.442 37.962 38.460 -0.093 0.000 0.975 140 Y HN -0.013 nan 8.280 nan 0.000 0.498 141 I N 0.339 120.758 120.570 -0.251 0.000 2.163 141 I HA -0.220 3.940 4.170 -0.017 0.000 0.240 141 I C 2.654 178.570 176.117 -0.334 0.000 1.081 141 I CA 1.740 62.856 61.300 -0.305 0.000 1.353 141 I CB -1.902 36.000 38.000 -0.163 0.000 1.054 141 I HN 0.450 nan 8.210 nan 0.000 0.407 142 G N -0.097 108.529 108.800 -0.289 0.000 2.448 142 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.219 142 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.219 142 G C 1.541 176.304 174.900 -0.229 0.000 1.127 142 G CA 0.363 45.308 45.100 -0.258 0.000 0.766 142 G HN 0.476 nan 8.290 nan 0.000 0.552 143 Q N -0.861 118.796 119.800 -0.240 0.000 2.384 143 Q HA 0.186 4.516 4.340 -0.017 0.000 0.207 143 Q C 1.559 177.401 176.000 -0.264 0.000 0.904 143 Q CA 0.201 55.880 55.803 -0.208 0.000 0.933 143 Q CB 0.418 29.066 28.738 -0.150 0.000 1.077 143 Q HN 0.376 nan 8.270 nan 0.000 0.522 144 N N -0.232 118.216 118.700 -0.420 0.000 2.372 144 N HA 0.045 4.775 4.740 -0.017 0.000 0.242 144 N C -0.233 175.071 175.510 -0.343 0.000 1.124 144 N CA 0.397 53.186 53.050 -0.434 0.000 0.824 144 N CB 0.881 38.937 38.487 -0.719 0.000 1.468 144 N HN 0.071 nan 8.380 nan 0.000 0.470 145 E N 1.808 121.779 120.200 -0.382 0.000 3.896 145 E HA 0.191 4.531 4.350 -0.017 0.000 0.217 145 E C -2.014 174.471 176.600 -0.193 0.000 1.150 145 E CA -1.352 54.928 56.400 -0.201 0.000 1.338 145 E CB 1.321 30.966 29.700 -0.093 0.000 1.242 145 E HN 0.190 nan 8.360 nan 0.000 0.435 146 P HA -0.199 nan 4.420 nan 0.000 0.228 146 P C 1.048 178.167 177.300 -0.302 0.000 1.151 146 P CA 1.000 63.885 63.100 -0.358 0.000 0.770 146 P CB 0.276 31.648 31.700 -0.546 0.000 0.786 147 E N 0.481 120.572 120.200 -0.183 0.000 2.478 147 E HA -0.067 4.273 4.350 -0.017 0.000 0.198 147 E C 1.447 178.074 176.600 0.045 0.000 1.046 147 E CA 0.559 56.949 56.400 -0.017 0.000 0.870 147 E CB -0.784 28.949 29.700 0.055 0.000 0.818 147 E HN 0.350 nan 8.360 nan 0.000 0.527 148 L N 0.081 121.320 121.223 0.026 0.000 2.640 148 L HA 0.119 4.449 4.340 -0.017 0.000 0.230 148 L C 1.980 178.942 176.870 0.153 0.000 1.123 148 L CA -0.274 54.625 54.840 0.098 0.000 0.900 148 L CB -0.095 42.028 42.059 0.107 0.000 1.146 148 L HN 0.043 nan 8.230 nan 0.000 0.484 149 L N 0.237 121.497 121.223 0.061 0.000 2.043 149 L HA -0.202 4.127 4.340 -0.017 0.000 0.212 149 L C 2.484 179.500 176.870 0.245 0.000 1.075 149 L CA 1.578 56.437 54.840 0.031 0.000 0.752 149 L CB -0.514 41.374 42.059 -0.285 0.000 0.891 149 L HN 0.076 nan 8.230 nan 0.000 0.432 150 V N -0.457 119.664 119.914 0.346 0.000 2.469 150 V HA -0.322 3.787 4.120 -0.017 0.000 0.251 150 V C 2.587 178.914 176.094 0.387 0.000 1.064 150 V CA 1.761 64.335 62.300 0.457 0.000 1.066 150 V CB -0.570 31.475 31.823 0.371 0.000 0.667 150 V HN 0.563 nan 8.190 nan 0.000 0.461 151 A N -1.062 121.927 122.820 0.282 0.000 1.917 151 A HA -0.281 4.029 4.320 -0.017 0.000 0.219 151 A C 2.094 179.768 177.584 0.150 0.000 1.182 151 A CA 2.145 54.304 52.037 0.204 0.000 0.633 151 A CB -0.878 18.200 19.000 0.129 0.000 0.819 151 A HN 0.787 nan 8.150 nan 0.000 0.448 152 H N -1.191 117.992 119.070 0.189 0.000 2.372 152 H HA 0.089 4.635 4.556 -0.017 0.000 0.301 152 H C 2.581 178.009 175.328 0.166 0.000 1.065 152 H CA 1.218 57.356 56.048 0.149 0.000 1.364 152 H CB -0.180 29.650 29.762 0.113 0.000 1.406 152 H HN 0.554 nan 8.280 nan 0.000 0.521 153 A N 0.775 123.861 122.820 0.444 0.000 1.929 153 A HA -0.187 4.123 4.320 -0.017 0.000 0.216 153 A C 2.217 180.104 177.584 0.505 0.000 1.176 153 A CA 1.110 53.500 52.037 0.589 0.000 0.628 153 A CB -0.814 18.676 19.000 0.817 0.000 0.816 153 A HN 0.418 nan 8.150 nan 0.000 0.444 154 Y N 1.771 122.273 120.300 0.337 0.000 2.133 154 Y HA -0.211 4.329 4.550 -0.017 0.000 0.287 154 Y C 2.948 178.890 175.900 0.071 0.000 1.134 154 Y CA 2.571 60.795 58.100 0.206 0.000 1.133 154 Y CB -0.726 37.902 38.460 0.280 0.000 0.987 154 Y HN 0.431 nan 8.280 nan 0.000 0.502 155 T N -1.329 113.250 114.554 0.041 0.000 2.821 155 T HA -0.150 4.190 4.350 -0.017 0.000 0.267 155 T C 2.004 176.553 174.700 -0.253 0.000 1.046 155 T CA 1.302 63.300 62.100 -0.169 0.000 1.139 155 T CB -0.331 68.392 68.868 -0.242 0.000 0.871 155 T HN 0.132 nan 8.240 nan 0.000 0.454 156 R N 0.873 121.247 120.500 -0.209 0.000 2.078 156 R HA 0.046 4.376 4.340 -0.017 0.000 0.224 156 R C 2.157 178.336 176.300 -0.202 0.000 1.149 156 R CA 1.561 57.493 56.100 -0.280 0.000 0.916 156 R CB -1.533 28.487 30.300 -0.467 0.000 0.821 156 R HN 0.548 nan 8.270 nan 0.000 0.434 157 Y N 0.103 120.402 120.300 -0.003 0.000 2.242 157 Y HA -0.122 4.418 4.550 -0.016 0.000 0.291 157 Y C 2.272 178.056 175.900 -0.192 0.000 1.137 157 Y CA 1.228 59.323 58.100 -0.009 0.000 1.181 157 Y CB -0.280 38.199 38.460 0.031 0.000 0.989 157 Y HN 0.018 nan 8.280 nan 0.000 0.527 158 M N -0.705 118.782 119.600 -0.189 0.000 2.175 158 M HA -0.063 4.407 4.480 -0.017 0.000 0.264 158 M C 2.461 178.656 176.300 -0.175 0.000 1.063 158 M CA 1.396 56.524 55.300 -0.287 0.000 1.119 158 M CB -1.809 30.466 32.600 -0.541 0.000 1.377 158 M HN 0.357 nan 8.290 nan 0.000 0.415 159 G N 0.696 109.420 108.800 -0.126 0.000 2.446 159 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.217 159 G HA3 -0.233 3.717 3.960 -0.017 0.000 0.217 159 G C 1.157 176.078 174.900 0.035 0.000 1.168 159 G CA 1.033 46.125 45.100 -0.014 0.000 0.771 159 G HN 0.353 nan 8.290 nan 0.000 0.551 160 D N 0.461 120.893 120.400 0.054 0.000 2.133 160 D HA -0.091 4.539 4.640 -0.017 0.000 0.195 160 D C 2.595 178.951 176.300 0.093 0.000 0.997 160 D CA 0.561 54.641 54.000 0.134 0.000 0.840 160 D CB -0.359 40.592 40.800 0.253 0.000 0.947 160 D HN 0.291 nan 8.370 nan 0.000 0.452 161 L N 0.558 121.676 121.223 -0.175 0.000 2.046 161 L HA -0.158 4.172 4.340 -0.017 0.000 0.208 161 L C 2.527 179.323 176.870 -0.124 0.000 1.077 161 L CA 0.939 55.559 54.840 -0.366 0.000 0.747 161 L CB -0.226 41.555 42.059 -0.464 0.000 0.896 161 L HN -0.043 nan 8.230 nan 0.000 0.432 162 S N -0.348 115.315 115.700 -0.063 0.000 2.359 162 S HA -0.139 4.321 4.470 -0.017 0.000 0.224 162 S C 1.738 176.364 174.600 0.043 0.000 1.035 162 S CA 1.482 59.678 58.200 -0.005 0.000 1.018 162 S CB -0.469 62.739 63.200 0.013 0.000 0.876 162 S HN 0.609 nan 8.310 nan 0.000 0.448 163 G N 0.052 108.901 108.800 0.081 0.000 3.020 163 G HA2 0.339 4.289 3.960 -0.017 0.000 0.217 163 G HA3 0.339 4.289 3.960 -0.017 0.000 0.217 163 G C 1.217 176.208 174.900 0.152 0.000 1.144 163 G CA 0.477 45.646 45.100 0.116 0.000 0.760 163 G HN 0.517 nan 8.290 nan 0.000 0.548 164 G N 0.537 109.448 108.800 0.185 0.000 2.491 164 G HA2 -0.276 3.674 3.960 -0.017 0.000 0.218 164 G HA3 -0.276 3.674 3.960 -0.017 0.000 0.218 164 G C 1.643 176.655 174.900 0.186 0.000 1.180 164 G CA 1.131 46.392 45.100 0.269 0.000 0.774 164 G HN 0.372 nan 8.290 nan 0.000 0.562 165 Q N 0.060 119.934 119.800 0.124 0.000 2.135 165 Q HA -0.074 4.256 4.340 -0.017 0.000 0.204 165 Q C 2.864 178.887 176.000 0.039 0.000 0.981 165 Q CA 1.332 57.179 55.803 0.073 0.000 0.856 165 Q CB -0.310 28.461 28.738 0.056 0.000 0.902 165 Q HN 0.378 nan 8.270 nan 0.000 0.425 166 V N 0.882 120.824 119.914 0.047 0.000 2.379 166 V HA -0.239 3.871 4.120 -0.017 0.000 0.245 166 V C 2.466 178.575 176.094 0.025 0.000 1.044 166 V CA 1.150 63.468 62.300 0.030 0.000 1.036 166 V CB -0.443 31.406 31.823 0.044 0.000 0.664 166 V HN 0.295 nan 8.190 nan 0.000 0.453 167 L N -0.032 121.222 121.223 0.051 0.000 2.046 167 L HA -0.217 4.113 4.340 -0.017 0.000 0.208 167 L C 2.548 179.279 176.870 -0.231 0.000 1.077 167 L CA 1.993 56.854 54.840 0.035 0.000 0.747 167 L CB -0.710 41.362 42.059 0.022 0.000 0.896 167 L HN 0.325 nan 8.230 nan 0.000 0.432 168 K N 0.430 120.654 120.400 -0.293 0.000 2.009 168 K HA -0.209 4.101 4.320 -0.017 0.000 0.210 168 K C 2.238 178.757 176.600 -0.134 0.000 1.049 168 K CA 1.361 57.507 56.287 -0.235 0.000 0.929 168 K CB 0.099 32.595 32.500 -0.006 0.000 0.714 168 K HN 0.071 nan 8.250 nan 0.000 0.440 169 K N 0.568 120.914 120.400 -0.091 0.000 2.057 169 K HA -0.096 4.214 4.320 -0.017 0.000 0.207 169 K C 2.206 178.722 176.600 -0.140 0.000 1.049 169 K CA 1.081 57.314 56.287 -0.090 0.000 0.931 169 K CB -0.491 31.973 32.500 -0.061 0.000 0.714 169 K HN 0.084 nan 8.250 nan 0.000 0.440 170 V N 1.745 121.559 119.914 -0.167 0.000 2.255 170 V HA -0.275 3.835 4.120 -0.017 0.000 0.247 170 V C 2.529 178.384 176.094 -0.399 0.000 1.051 170 V CA 2.130 64.250 62.300 -0.301 0.000 1.018 170 V CB -0.833 30.756 31.823 -0.390 0.000 0.641 170 V HN 0.320 nan 8.190 nan 0.000 0.445 171 A N -1.060 121.561 122.820 -0.332 0.000 1.877 171 A HA -0.293 4.017 4.320 -0.017 0.000 0.216 171 A C 2.165 179.558 177.584 -0.318 0.000 1.186 171 A CA 2.028 53.829 52.037 -0.393 0.000 0.620 171 A CB -0.532 18.303 19.000 -0.274 0.000 0.822 171 A HN 0.634 nan 8.150 nan 0.000 0.443 172 Q N -1.126 118.558 119.800 -0.194 0.000 2.084 172 Q HA -0.195 4.135 4.340 -0.017 0.000 0.202 172 Q C 2.408 178.329 176.000 -0.131 0.000 0.978 172 Q CA 1.725 57.450 55.803 -0.129 0.000 0.844 172 Q CB -0.185 28.500 28.738 -0.089 0.000 0.898 172 Q HN 0.703 nan 8.270 nan 0.000 0.426 173 R N 0.274 120.683 120.500 -0.152 0.000 2.066 173 R HA -0.103 4.227 4.340 -0.017 0.000 0.232 173 R C 2.212 178.418 176.300 -0.156 0.000 1.131 173 R CA 1.173 57.191 56.100 -0.137 0.000 0.955 173 R CB -0.266 29.950 30.300 -0.139 0.000 0.851 173 R HN 0.223 nan 8.270 nan 0.000 0.432 174 A N 1.002 123.689 122.820 -0.222 0.000 1.883 174 A HA -0.119 4.190 4.320 -0.017 0.000 0.217 174 A C 1.948 179.428 177.584 -0.173 0.000 1.186 174 A CA 1.333 53.234 52.037 -0.228 0.000 0.624 174 A CB -0.371 18.428 19.000 -0.335 0.000 0.822 174 A HN 0.387 nan 8.150 nan 0.000 0.444 175 L N -1.671 119.444 121.223 -0.181 0.000 2.667 175 L HA 0.146 4.476 4.340 -0.017 0.000 0.232 175 L C -0.170 176.676 176.870 -0.040 0.000 1.138 175 L CA -0.145 54.630 54.840 -0.107 0.000 0.921 175 L CB -0.019 41.959 42.059 -0.135 0.000 1.180 175 L HN 0.304 nan 8.230 nan 0.000 0.487 176 K N 1.540 121.904 120.400 -0.060 0.000 3.451 176 K HA -0.171 4.139 4.320 -0.017 0.000 0.273 176 K C -0.469 176.129 176.600 -0.003 0.000 0.944 176 K CA 0.449 56.716 56.287 -0.034 0.000 0.734 176 K CB -1.606 30.880 32.500 -0.023 0.000 1.437 176 K HN 0.338 nan 8.250 nan 0.000 0.454 177 L N 1.229 122.442 121.223 -0.016 0.000 2.357 177 L HA 0.407 4.737 4.340 -0.017 0.000 0.273 177 L C -1.398 175.448 176.870 -0.039 0.000 1.080 177 L CA -2.310 52.528 54.840 -0.003 0.000 0.803 177 L CB 0.345 42.394 42.059 -0.017 0.000 1.174 177 L HN 0.022 nan 8.230 nan 0.000 0.443 178 P HA 0.009 nan 4.420 nan 0.000 0.268 178 P C 0.419 177.678 177.300 -0.068 0.000 1.205 178 P CA -0.217 62.850 63.100 -0.054 0.000 0.771 178 P CB 0.872 32.535 31.700 -0.061 0.000 0.858 179 S N 0.929 116.600 115.700 -0.049 0.000 2.447 179 S HA -0.141 4.319 4.470 -0.017 0.000 0.233 179 S C 1.501 176.074 174.600 -0.045 0.000 1.006 179 S CA 1.483 59.657 58.200 -0.044 0.000 0.957 179 S CB -1.660 61.520 63.200 -0.033 0.000 0.773 179 S HN 0.622 nan 8.310 nan 0.000 0.507 180 T N -1.971 112.552 114.554 -0.052 0.000 3.051 180 T HA 0.373 4.713 4.350 -0.017 0.000 0.269 180 T C 1.684 176.342 174.700 -0.070 0.000 1.127 180 T CA 0.892 62.960 62.100 -0.053 0.000 1.107 180 T CB -0.544 68.296 68.868 -0.048 0.000 0.898 180 T HN 1.091 nan 8.240 nan 0.000 0.517 181 G N 0.594 109.338 108.800 -0.092 0.000 2.231 181 G HA2 -0.185 3.765 3.960 -0.017 0.000 0.206 181 G HA3 -0.185 3.765 3.960 -0.017 0.000 0.206 181 G C -0.241 174.552 174.900 -0.179 0.000 0.996 181 G CA -0.350 44.693 45.100 -0.095 0.000 0.645 181 G HN 0.557 nan 8.290 nan 0.000 0.498 182 E N 0.275 120.295 120.200 -0.300 0.000 2.480 182 E HA 0.420 4.760 4.350 -0.017 0.000 0.258 182 E C 1.399 177.457 176.600 -0.903 0.000 0.984 182 E CA 1.791 57.819 56.400 -0.619 0.000 0.930 182 E CB 0.427 29.680 29.700 -0.746 0.000 0.936 182 E HN 1.472 nan 8.360 nan 0.000 0.466 183 G N 2.505 110.812 108.800 -0.822 0.000 2.268 183 G HA2 -0.327 3.622 3.960 -0.017 0.000 0.240 183 G HA3 -0.327 3.622 3.960 -0.017 0.000 0.240 183 G C 0.836 175.860 174.900 0.206 0.000 1.010 183 G CA 0.490 45.324 45.100 -0.443 0.000 0.618 183 G HN 0.775 nan 8.290 nan 0.000 0.516 184 T N -2.161 112.471 114.554 0.131 0.000 3.339 184 T HA 0.478 4.818 4.350 -0.017 0.000 0.292 184 T C 1.345 176.199 174.700 0.257 0.000 1.012 184 T CA 0.699 63.037 62.100 0.397 0.000 0.937 184 T CB 0.557 69.639 68.868 0.357 0.000 1.164 184 T HN 0.370 nan 8.240 nan 0.000 0.509 185 Q N -0.098 119.749 119.800 0.079 0.000 2.224 185 Q HA 0.031 4.360 4.340 -0.017 0.000 0.203 185 Q C 1.460 177.395 176.000 -0.109 0.000 0.970 185 Q CA 1.016 56.805 55.803 -0.022 0.000 0.865 185 Q CB -0.351 28.350 28.738 -0.061 0.000 0.922 185 Q HN 0.640 nan 8.270 nan 0.000 0.445 186 F N 0.362 120.138 119.950 -0.290 0.000 2.154 186 F HA -0.273 4.243 4.527 -0.017 0.000 0.301 186 F C 1.166 176.583 175.800 -0.639 0.000 1.087 186 F CA 1.451 59.119 58.000 -0.553 0.000 1.274 186 F CB -0.137 38.434 39.000 -0.716 0.000 1.009 186 F HN 0.040 nan 8.300 nan 0.000 0.485 187 Y N -0.437 119.716 120.300 -0.245 0.000 2.546 187 Y HA 0.182 4.722 4.550 -0.016 0.000 0.287 187 Y C 0.315 176.087 175.900 -0.215 0.000 1.158 187 Y CA -0.169 57.788 58.100 -0.239 0.000 1.307 187 Y CB -0.195 38.289 38.460 0.040 0.000 1.036 187 Y HN 0.009 nan 8.280 nan 0.000 0.532 188 L N -0.365 120.743 121.223 -0.191 0.000 2.313 188 L HA 0.454 4.783 4.340 -0.017 0.000 0.283 188 L C -1.346 175.334 176.870 -0.317 0.000 1.013 188 L CA -0.751 54.018 54.840 -0.118 0.000 0.816 188 L CB 0.371 42.403 42.059 -0.044 0.000 1.236 188 L HN -0.070 nan 8.230 nan 0.000 0.419 189 F N 4.442 124.320 119.950 -0.119 0.000 2.384 189 F HA 0.313 4.829 4.527 -0.018 0.000 0.359 189 F C 1.444 177.172 175.800 -0.119 0.000 1.143 189 F CA -0.214 57.699 58.000 -0.146 0.000 1.216 189 F CB 0.419 39.305 39.000 -0.189 0.000 1.512 189 F HN 0.680 nan 8.300 nan 0.000 0.573 190 E N 1.121 121.313 120.200 -0.013 0.000 2.136 190 E HA -0.263 4.077 4.350 -0.017 0.000 0.202 190 E C 1.077 177.672 176.600 -0.009 0.000 1.019 190 E CA 1.403 57.793 56.400 -0.016 0.000 0.819 190 E CB 0.040 29.719 29.700 -0.036 0.000 0.739 190 E HN 0.507 nan 8.360 nan 0.000 0.458 191 N N -0.139 118.552 118.700 -0.015 0.000 2.251 191 N HA 0.054 4.784 4.740 -0.017 0.000 0.217 191 N C -1.021 174.434 175.510 -0.092 0.000 1.124 191 N CA 0.177 53.201 53.050 -0.043 0.000 0.843 191 N CB 1.385 39.844 38.487 -0.048 0.000 1.024 191 N HN -0.106 nan 8.380 nan 0.000 0.501 192 V N 1.296 121.154 119.914 -0.093 0.000 2.350 192 V HA 0.159 4.269 4.120 -0.017 0.000 0.285 192 V C 0.324 176.377 176.094 -0.069 0.000 1.014 192 V CA -0.609 61.592 62.300 -0.165 0.000 0.831 192 V CB 1.909 33.527 31.823 -0.342 0.000 1.000 192 V HN -0.089 nan 8.190 nan 0.000 0.433 193 D N 2.112 122.489 120.400 -0.039 0.000 2.149 193 D HA -0.040 4.590 4.640 -0.017 0.000 0.201 193 D C 0.898 177.192 176.300 -0.009 0.000 0.972 193 D CA 1.344 55.336 54.000 -0.013 0.000 0.835 193 D CB 0.183 40.983 40.800 -0.000 0.000 0.966 193 D HN 0.508 nan 8.370 nan 0.000 0.476 194 N N -0.510 118.185 118.700 -0.008 0.000 2.558 194 N HA 0.246 4.976 4.740 -0.017 0.000 0.285 194 N C 0.265 175.776 175.510 0.000 0.000 1.112 194 N CA -0.130 52.920 53.050 -0.001 0.000 0.857 194 N CB 1.562 40.056 38.487 0.013 0.000 1.376 194 N HN -0.093 nan 8.380 nan 0.000 0.526 195 A N 2.769 125.568 122.820 -0.034 0.000 1.917 195 A HA -0.234 4.076 4.320 -0.017 0.000 0.219 195 A C 1.867 179.448 177.584 -0.004 0.000 1.182 195 A CA 1.678 53.677 52.037 -0.063 0.000 0.633 195 A CB -0.279 18.659 19.000 -0.102 0.000 0.819 195 A HN 0.696 nan 8.150 nan 0.000 0.448 196 Q N -0.445 119.356 119.800 0.001 0.000 2.046 196 Q HA -0.166 4.164 4.340 -0.017 0.000 0.200 196 Q C 2.188 178.199 176.000 0.019 0.000 0.975 196 Q CA 2.163 57.971 55.803 0.008 0.000 0.836 196 Q CB -0.424 28.317 28.738 0.006 0.000 0.896 196 Q HN 0.760 nan 8.270 nan 0.000 0.428 197 Q N -1.217 118.599 119.800 0.026 0.000 2.061 197 Q HA -0.176 4.153 4.340 -0.017 0.000 0.204 197 Q C 1.827 177.839 176.000 0.021 0.000 0.984 197 Q CA 1.693 57.509 55.803 0.023 0.000 0.846 197 Q CB -0.266 28.490 28.738 0.030 0.000 0.902 197 Q HN 0.424 nan 8.270 nan 0.000 0.421 198 F N 1.223 121.119 119.950 -0.090 0.000 2.186 198 F HA -0.148 4.368 4.527 -0.017 0.000 0.299 198 F C 1.920 177.667 175.800 -0.087 0.000 1.090 198 F CA 1.255 59.177 58.000 -0.130 0.000 1.307 198 F CB 0.136 39.012 39.000 -0.207 0.000 1.019 198 F HN -0.125 nan 8.300 nan 0.000 0.489 199 K N -0.090 120.339 120.400 0.049 0.000 2.063 199 K HA -0.238 4.072 4.320 -0.017 0.000 0.208 199 K C 2.055 178.664 176.600 0.016 0.000 1.048 199 K CA 1.896 58.192 56.287 0.015 0.000 0.928 199 K CB -0.348 32.155 32.500 0.005 0.000 0.713 199 K HN 0.453 nan 8.250 nan 0.000 0.442 200 Q N 0.688 120.481 119.800 -0.012 0.000 2.084 200 Q HA -0.138 4.192 4.340 -0.017 0.000 0.202 200 Q C 2.254 178.226 176.000 -0.047 0.000 0.978 200 Q CA 1.179 56.977 55.803 -0.008 0.000 0.844 200 Q CB -0.116 28.615 28.738 -0.011 0.000 0.898 200 Q HN 0.309 nan 8.270 nan 0.000 0.426 201 L N -0.675 120.461 121.223 -0.146 0.000 2.093 201 L HA -0.183 4.147 4.340 -0.017 0.000 0.208 201 L C 2.259 179.001 176.870 -0.213 0.000 1.085 201 L CA 1.211 55.924 54.840 -0.211 0.000 0.755 201 L CB -0.241 41.621 42.059 -0.328 0.000 0.904 201 L HN 0.192 nan 8.230 nan 0.000 0.435 202 Y N 0.589 120.640 120.300 -0.414 0.000 2.145 202 Y HA -0.258 4.283 4.550 -0.014 0.000 0.286 202 Y C 2.732 178.625 175.900 -0.012 0.000 1.145 202 Y CA 1.770 59.733 58.100 -0.228 0.000 1.148 202 Y CB -0.014 38.312 38.460 -0.223 0.000 0.981 202 Y HN 0.085 nan 8.280 nan 0.000 0.507 203 R N -0.214 120.437 120.500 0.253 0.000 2.073 203 R HA -0.182 4.148 4.340 -0.017 0.000 0.234 203 R C 2.524 178.841 176.300 0.030 0.000 1.134 203 R CA 1.203 57.408 56.100 0.176 0.000 0.952 203 R CB -0.757 29.648 30.300 0.175 0.000 0.850 203 R HN 0.424 nan 8.270 nan 0.000 0.433 204 A N 1.327 124.147 122.820 -0.000 0.000 1.948 204 A HA -0.216 4.093 4.320 -0.017 0.000 0.220 204 A C 2.127 179.678 177.584 -0.055 0.000 1.177 204 A CA 1.476 53.496 52.037 -0.029 0.000 0.636 204 A CB -0.420 18.560 19.000 -0.034 0.000 0.815 204 A HN 0.252 nan 8.150 nan 0.000 0.449 205 R N -1.555 118.892 120.500 -0.088 0.000 2.075 205 R HA -0.032 4.298 4.340 -0.017 0.000 0.232 205 R C 2.355 178.575 176.300 -0.133 0.000 1.126 205 R CA 1.563 57.588 56.100 -0.124 0.000 0.963 205 R CB -0.351 29.843 30.300 -0.176 0.000 0.858 205 R HN 0.646 nan 8.270 nan 0.000 0.435 206 M N 0.865 120.381 119.600 -0.139 0.000 2.159 206 M HA -0.135 4.335 4.480 -0.017 0.000 0.263 206 M C 1.002 177.256 176.300 -0.077 0.000 1.063 206 M CA 1.583 56.816 55.300 -0.110 0.000 1.110 206 M CB 0.049 32.598 32.600 -0.085 0.000 1.374 206 M HN 0.061 nan 8.290 nan 0.000 0.411 207 N N 0.600 119.262 118.700 -0.063 0.000 2.396 207 N HA 0.012 4.742 4.740 -0.017 0.000 0.180 207 N C 1.394 176.881 175.510 -0.038 0.000 1.028 207 N CA 1.297 54.320 53.050 -0.046 0.000 0.893 207 N CB -0.258 38.209 38.487 -0.034 0.000 0.967 207 N HN 0.409 nan 8.380 nan 0.000 0.440 208 A N 0.440 123.234 122.820 -0.044 0.000 2.208 208 A HA 0.149 4.459 4.320 -0.017 0.000 0.209 208 A C 0.872 178.434 177.584 -0.036 0.000 1.161 208 A CA -0.143 51.871 52.037 -0.038 0.000 0.782 208 A CB -0.221 18.753 19.000 -0.043 0.000 0.816 208 A HN 0.153 nan 8.150 nan 0.000 0.477 209 L N 1.069 122.269 121.223 -0.039 0.000 2.499 209 L HA 0.004 4.334 4.340 -0.017 0.000 0.273 209 L C 0.045 176.908 176.870 -0.012 0.000 1.195 209 L CA -0.305 54.519 54.840 -0.026 0.000 0.882 209 L CB 0.298 42.347 42.059 -0.017 0.000 1.133 209 L HN 0.160 nan 8.230 nan 0.000 0.483 210 D N 5.336 125.732 120.400 -0.007 0.000 2.498 210 D HA 0.289 4.919 4.640 -0.017 0.000 0.229 210 D C -0.703 175.603 176.300 0.010 0.000 1.188 210 D CA 0.202 54.201 54.000 -0.002 0.000 1.028 210 D CB -0.159 40.638 40.800 -0.007 0.000 1.087 210 D HN 0.228 nan 8.370 nan 0.000 0.510 211 L N 2.785 124.015 121.223 0.011 0.000 2.386 211 L HA 0.373 4.703 4.340 -0.017 0.000 0.271 211 L C 0.337 177.216 176.870 0.015 0.000 0.993 211 L CA -1.359 53.494 54.840 0.021 0.000 0.819 211 L CB 1.785 43.859 42.059 0.026 0.000 1.294 211 L HN 0.155 nan 8.230 nan 0.000 0.414 212 N N 1.590 120.301 118.700 0.019 0.000 2.445 212 N HA 0.171 4.901 4.740 -0.017 0.000 0.264 212 N C 0.523 176.043 175.510 0.017 0.000 1.227 212 N CA -0.719 52.340 53.050 0.015 0.000 0.963 212 N CB 0.577 39.073 38.487 0.015 0.000 1.188 212 N HN 0.622 nan 8.380 nan 0.000 0.491 213 M N -0.206 119.402 119.600 0.014 0.000 2.202 213 M HA -0.085 4.385 4.480 -0.017 0.000 0.262 213 M C 1.630 177.941 176.300 0.019 0.000 1.063 213 M CA 1.684 56.992 55.300 0.014 0.000 1.097 213 M CB -0.635 31.972 32.600 0.011 0.000 1.382 213 M HN 0.778 nan 8.290 nan 0.000 0.413 214 K N -1.170 119.242 120.400 0.020 0.000 2.057 214 K HA -0.040 4.270 4.320 -0.017 0.000 0.206 214 K C 1.595 178.213 176.600 0.030 0.000 1.050 214 K CA 1.964 58.266 56.287 0.024 0.000 0.935 214 K CB -0.502 32.011 32.500 0.023 0.000 0.715 214 K HN 0.389 nan 8.250 nan 0.000 0.439 215 T N 0.703 115.276 114.554 0.032 0.000 2.857 215 T HA -0.042 4.298 4.350 -0.017 0.000 0.266 215 T C 1.511 176.236 174.700 0.042 0.000 1.048 215 T CA 1.252 63.376 62.100 0.040 0.000 1.139 215 T CB -0.095 68.799 68.868 0.043 0.000 0.874 215 T HN 0.262 nan 8.240 nan 0.000 0.455 216 K N 1.169 121.589 120.400 0.033 0.000 2.026 216 K HA -0.090 4.220 4.320 -0.017 0.000 0.208 216 K C 2.425 179.046 176.600 0.034 0.000 1.048 216 K CA 1.295 57.599 56.287 0.029 0.000 0.929 216 K CB -0.115 32.395 32.500 0.017 0.000 0.713 216 K HN 0.434 nan 8.250 nan 0.000 0.439 217 E N 0.499 120.718 120.200 0.032 0.000 2.118 217 E HA -0.196 4.144 4.350 -0.017 0.000 0.195 217 E C 2.076 178.702 176.600 0.044 0.000 0.992 217 E CA 1.129 57.550 56.400 0.034 0.000 0.804 217 E CB 0.004 29.721 29.700 0.028 0.000 0.741 217 E HN 0.226 nan 8.360 nan 0.000 0.458 218 R N 0.161 120.690 120.500 0.048 0.000 2.115 218 R HA -0.036 4.294 4.340 -0.017 0.000 0.226 218 R C 2.326 178.670 176.300 0.073 0.000 1.100 218 R CA 0.762 56.898 56.100 0.059 0.000 0.980 218 R CB -0.127 30.208 30.300 0.059 0.000 0.875 218 R HN 0.194 nan 8.270 nan 0.000 0.445 219 I N 0.047 120.660 120.570 0.072 0.000 2.202 219 I HA -0.246 3.914 4.170 -0.017 0.000 0.242 219 I C 2.128 178.299 176.117 0.090 0.000 1.091 219 I CA 1.088 62.440 61.300 0.087 0.000 1.368 219 I CB -0.218 37.830 38.000 0.079 0.000 1.058 219 I HN -0.051 nan 8.210 nan 0.000 0.410 220 V N 0.562 120.521 119.914 0.075 0.000 2.392 220 V HA -0.303 3.807 4.120 -0.017 0.000 0.249 220 V C 2.448 178.593 176.094 0.085 0.000 1.059 220 V CA 1.937 64.286 62.300 0.082 0.000 1.051 220 V CB -0.667 31.191 31.823 0.058 0.000 0.658 220 V HN 0.457 nan 8.190 nan 0.000 0.455 221 E N -0.173 120.070 120.200 0.072 0.000 2.077 221 E HA -0.284 4.056 4.350 -0.017 0.000 0.193 221 E C 2.234 178.884 176.600 0.082 0.000 0.989 221 E CA 1.508 57.949 56.400 0.067 0.000 0.800 221 E CB 0.045 29.781 29.700 0.059 0.000 0.746 221 E HN 0.612 nan 8.360 nan 0.000 0.452 222 E N 0.117 120.372 120.200 0.093 0.000 2.216 222 E HA -0.046 4.294 4.350 -0.017 0.000 0.192 222 E C 1.598 178.219 176.600 0.036 0.000 0.988 222 E CA 1.027 57.485 56.400 0.097 0.000 0.834 222 E CB -0.097 29.683 29.700 0.134 0.000 0.772 222 E HN 0.279 nan 8.360 nan 0.000 0.479 223 A N 0.856 123.725 122.820 0.081 0.000 1.902 223 A HA -0.191 4.119 4.320 -0.017 0.000 0.217 223 A C 2.044 179.797 177.584 0.282 0.000 1.181 223 A CA 1.575 53.697 52.037 0.141 0.000 0.623 223 A CB -0.644 18.497 19.000 0.234 0.000 0.818 223 A HN 0.254 nan 8.150 nan 0.000 0.443 224 N N -0.027 118.804 118.700 0.219 0.000 2.120 224 N HA -0.135 4.595 4.740 -0.017 0.000 0.188 224 N C 1.682 177.290 175.510 0.164 0.000 1.024 224 N CA 1.462 54.630 53.050 0.195 0.000 0.852 224 N CB -0.277 38.257 38.487 0.077 0.000 1.003 224 N HN 0.543 nan 8.380 nan 0.000 0.424 225 K N 0.980 121.442 120.400 0.104 0.000 2.032 225 K HA -0.060 4.250 4.320 -0.017 0.000 0.209 225 K C 2.150 178.850 176.600 0.166 0.000 1.048 225 K CA 1.250 57.575 56.287 0.062 0.000 0.927 225 K CB -0.160 32.419 32.500 0.132 0.000 0.712 225 K HN 0.112 nan 8.250 nan 0.000 0.441 226 A N 1.077 123.994 122.820 0.162 0.000 1.892 226 A HA -0.199 4.111 4.320 -0.017 0.000 0.218 226 A C 2.010 179.650 177.584 0.094 0.000 1.188 226 A CA 1.508 53.625 52.037 0.133 0.000 0.631 226 A CB -0.918 17.906 19.000 -0.293 0.000 0.822 226 A HN 0.225 nan 8.150 nan 0.000 0.447 227 F N -0.323 119.642 119.950 0.025 0.000 2.091 227 F HA -0.210 4.307 4.527 -0.017 0.000 0.299 227 F C 2.495 178.272 175.800 -0.038 0.000 1.103 227 F CA 2.029 60.030 58.000 0.002 0.000 1.228 227 F CB -0.293 38.723 39.000 0.027 0.000 0.984 227 F HN 0.316 nan 8.300 nan 0.000 0.477 228 E N -0.557 119.726 120.200 0.139 0.000 2.106 228 E HA -0.211 4.129 4.350 -0.017 0.000 0.192 228 E C 2.017 178.562 176.600 -0.091 0.000 0.984 228 E CA 1.402 57.791 56.400 -0.018 0.000 0.806 228 E CB -0.640 28.996 29.700 -0.107 0.000 0.750 228 E HN 0.528 nan 8.360 nan 0.000 0.458 229 Y N 0.591 120.903 120.300 0.020 0.000 2.151 229 Y HA -0.238 4.302 4.550 -0.017 0.000 0.284 229 Y C 2.179 177.974 175.900 -0.175 0.000 1.166 229 Y CA 1.790 59.894 58.100 0.007 0.000 1.163 229 Y CB -0.283 38.317 38.460 0.233 0.000 0.974 229 Y HN 0.192 nan 8.280 nan 0.000 0.511 230 N N -0.720 117.890 118.700 -0.150 0.000 2.142 230 N HA -0.180 4.550 4.740 -0.017 0.000 0.186 230 N C 1.691 176.757 175.510 -0.740 0.000 1.023 230 N CA 1.095 53.814 53.050 -0.551 0.000 0.852 230 N CB -0.123 38.001 38.487 -0.605 0.000 0.998 230 N HN 0.199 nan 8.380 nan 0.000 0.424 231 M N 0.757 120.168 119.600 -0.314 0.000 2.195 231 M HA -0.168 4.302 4.480 -0.017 0.000 0.260 231 M C 1.691 177.936 176.300 -0.092 0.000 1.066 231 M CA 1.489 56.732 55.300 -0.095 0.000 1.089 231 M CB -0.809 31.808 32.600 0.027 0.000 1.377 231 M HN 0.203 nan 8.290 nan 0.000 0.411 232 Q N -0.373 119.353 119.800 -0.122 0.000 2.212 232 Q HA 0.127 4.457 4.340 -0.017 0.000 0.199 232 Q C 2.224 178.165 176.000 -0.099 0.000 0.950 232 Q CA 0.866 56.628 55.803 -0.069 0.000 0.863 232 Q CB -0.195 28.525 28.738 -0.031 0.000 0.944 232 Q HN 0.558 nan 8.270 nan 0.000 0.465 233 I N 0.271 120.723 120.570 -0.197 0.000 2.179 233 I HA -0.264 3.896 4.170 -0.017 0.000 0.242 233 I C 1.844 177.844 176.117 -0.195 0.000 1.088 233 I CA 1.112 62.278 61.300 -0.223 0.000 1.357 233 I CB -0.364 37.444 38.000 -0.319 0.000 1.051 233 I HN 0.038 nan 8.210 nan 0.000 0.409 234 F N 1.103 120.907 119.950 -0.243 0.000 2.126 234 F HA -0.239 4.278 4.527 -0.017 0.000 0.299 234 F C 2.430 178.038 175.800 -0.321 0.000 1.096 234 F CA 1.382 59.126 58.000 -0.426 0.000 1.255 234 F CB -1.607 37.306 39.000 -0.144 0.000 0.997 234 F HN 0.204 nan 8.300 nan 0.000 0.479 235 N N 0.733 119.459 118.700 0.044 0.000 2.069 235 N HA -0.239 4.491 4.740 -0.017 0.000 0.191 235 N C 1.865 177.367 175.510 -0.014 0.000 1.031 235 N CA 1.821 54.889 53.050 0.030 0.000 0.852 235 N CB -0.410 38.092 38.487 0.026 0.000 1.018 235 N HN 0.463 nan 8.380 nan 0.000 0.423 236 E N -0.234 119.940 120.200 -0.045 0.000 2.077 236 E HA -0.118 4.222 4.350 -0.017 0.000 0.193 236 E C 2.129 178.690 176.600 -0.065 0.000 0.989 236 E CA 0.918 57.291 56.400 -0.044 0.000 0.800 236 E CB -0.150 29.523 29.700 -0.046 0.000 0.746 236 E HN 0.405 nan 8.360 nan 0.000 0.452 237 L N 0.613 121.740 121.223 -0.159 0.000 2.046 237 L HA -0.193 4.137 4.340 -0.017 0.000 0.208 237 L C 2.349 179.182 176.870 -0.061 0.000 1.077 237 L CA 1.704 56.419 54.840 -0.209 0.000 0.747 237 L CB -0.367 41.318 42.059 -0.623 0.000 0.896 237 L HN 0.243 nan 8.230 nan 0.000 0.432 238 D N -0.651 119.725 120.400 -0.041 0.000 2.178 238 D HA -0.229 4.401 4.640 -0.017 0.000 0.202 238 D C 2.220 178.582 176.300 0.103 0.000 0.974 238 D CA 0.923 55.017 54.000 0.158 0.000 0.841 238 D CB 0.134 41.042 40.800 0.180 0.000 0.953 238 D HN 0.231 nan 8.370 nan 0.000 0.478 239 Q N -1.022 118.810 119.800 0.053 0.000 2.435 239 Q HA 0.075 4.405 4.340 -0.017 0.000 0.207 239 Q C 1.634 177.661 176.000 0.046 0.000 0.956 239 Q CA 0.700 56.530 55.803 0.045 0.000 0.917 239 Q CB 0.169 28.923 28.738 0.026 0.000 0.997 239 Q HN 0.394 nan 8.270 nan 0.000 0.497 240 A N -0.127 122.724 122.820 0.052 0.000 1.871 240 A HA 0.226 4.536 4.320 -0.017 0.000 0.211 240 A C 1.219 178.847 177.584 0.074 0.000 1.207 240 A CA 0.879 52.949 52.037 0.056 0.000 0.620 240 A CB -0.559 18.472 19.000 0.051 0.000 0.860 240 A HN 0.385 nan 8.150 nan 0.000 0.450 241 G N 0.000 108.863 108.800 0.104 0.000 5.446 241 G HA2 0.000 3.950 3.960 -0.017 0.000 0.244 241 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 241 G CA 0.000 45.165 45.100 0.108 0.000 0.502 241 G HN 0.000 nan 8.290 nan 0.000 0.925