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 3nwp_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXIKETVFKS FDTPSALEQQ LASKIASQLQ EAVDARGKAS LVVSGGSTPL DATA SEQUENCE KLFQLLSXKS IDWSDVYITL ADERWVEADA DASNERLVRE HLLQNRASNA DATA SEQUENCE KFRGLKNXFS TAEAGADXAA ESLSNFPRPF DVVVLGXGND GHTCSWFPCS DATA SEQUENCE AELENALTTQ ALCVATNPTT APHGRITLSK SAILNSRQIY LHLVGEQKLS DATA SEQUENCE VYRQALESDD VHAXPIRAVL AQRKTPVDVF WSA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 0 G C 0.000 174.891 174.900 -0.015 0.000 0.946 0 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 3 K N 2.511 122.898 120.400 -0.023 0.000 2.348 3 K HA 0.173 4.490 4.320 -0.005 0.000 0.194 3 K C 0.473 177.071 176.600 -0.005 0.000 1.052 3 K CA 0.179 56.453 56.287 -0.022 0.000 1.004 3 K CB 0.823 33.313 32.500 -0.018 0.000 0.873 3 K HN 0.486 nan 8.250 nan 0.000 0.523 4 E N 2.206 122.413 120.200 0.011 0.000 2.146 4 E HA 0.088 4.435 4.350 -0.005 0.000 0.282 4 E C -1.013 175.620 176.600 0.055 0.000 0.989 4 E CA -0.281 56.137 56.400 0.030 0.000 0.799 4 E CB 0.937 30.655 29.700 0.030 0.000 1.088 4 E HN 0.067 nan 8.360 nan 0.000 0.397 5 T N -0.085 114.515 114.554 0.076 0.000 2.883 5 T HA 0.539 4.885 4.350 -0.005 0.000 0.301 5 T C -0.977 173.807 174.700 0.140 0.000 1.158 5 T CA -0.804 61.377 62.100 0.135 0.000 1.007 5 T CB 1.566 70.541 68.868 0.178 0.000 1.186 5 T HN 0.120 nan 8.240 nan 0.000 0.499 6 V N 2.694 122.713 119.914 0.175 0.000 2.409 6 V HA 0.679 4.796 4.120 -0.005 0.000 0.290 6 V C -1.340 174.878 176.094 0.206 0.000 1.017 6 V CA -0.748 61.644 62.300 0.154 0.000 0.841 6 V CB 1.030 32.919 31.823 0.109 0.000 1.003 6 V HN 0.928 nan 8.190 nan 0.000 0.426 7 F N 5.133 125.090 119.950 0.012 0.000 2.536 7 F HA 0.637 5.160 4.527 -0.006 0.000 0.322 7 F C -0.272 175.466 175.800 -0.103 0.000 1.144 7 F CA -0.541 57.446 58.000 -0.023 0.000 0.924 7 F CB 1.620 40.627 39.000 0.011 0.000 1.181 7 F HN 0.314 nan 8.300 nan 0.000 0.438 8 K N 5.002 124.914 120.400 -0.813 0.000 2.450 8 K HA 0.470 4.787 4.320 -0.005 0.000 0.257 8 K C -0.857 175.174 176.600 -0.949 0.000 0.953 8 K CA -0.725 55.072 56.287 -0.817 0.000 0.844 8 K CB 1.845 33.812 32.500 -0.888 0.000 1.103 8 K HN 0.659 nan 8.250 nan 0.000 0.429 9 S N 2.095 117.331 115.700 -0.774 0.000 2.638 9 S HA 0.737 5.203 4.470 -0.005 0.000 0.298 9 S C -0.540 173.594 174.600 -0.776 0.000 1.111 9 S CA -0.682 57.289 58.200 -0.382 0.000 1.027 9 S CB 0.740 64.050 63.200 0.183 0.000 1.064 9 S HN 0.358 nan 8.310 nan 0.000 0.525 10 F N 0.220 120.130 119.950 -0.067 0.000 2.626 10 F HA 0.346 4.870 4.527 -0.006 0.000 0.311 10 F C 0.736 176.479 175.800 -0.096 0.000 1.088 10 F CA -1.025 56.921 58.000 -0.091 0.000 0.949 10 F CB 1.652 40.582 39.000 -0.116 0.000 1.322 10 F HN 0.694 nan 8.300 nan 0.000 0.461 11 D N -1.066 119.403 120.400 0.116 0.000 2.347 11 D HA 0.038 4.675 4.640 -0.005 0.000 0.213 11 D C 0.285 176.581 176.300 -0.006 0.000 0.985 11 D CA 0.805 54.826 54.000 0.035 0.000 0.879 11 D CB -0.207 40.612 40.800 0.032 0.000 0.919 11 D HN 0.534 nan 8.370 nan 0.000 0.526 12 T N -5.530 109.023 114.554 -0.001 0.000 2.853 12 T HA 0.407 4.754 4.350 -0.005 0.000 0.311 12 T C -2.589 172.056 174.700 -0.091 0.000 1.307 12 T CA -1.533 60.531 62.100 -0.059 0.000 1.019 12 T CB 2.067 70.909 68.868 -0.045 0.000 1.264 12 T HN -0.427 nan 8.240 nan 0.000 0.497 13 P HA -0.132 nan 4.420 nan 0.000 0.216 13 P C 1.850 179.067 177.300 -0.137 0.000 1.150 13 P CA 1.420 64.443 63.100 -0.128 0.000 0.837 13 P CB 0.014 31.648 31.700 -0.110 0.000 0.786 14 S N -0.648 114.987 115.700 -0.109 0.000 2.353 14 S HA -0.243 4.224 4.470 -0.005 0.000 0.222 14 S C 1.996 176.512 174.600 -0.140 0.000 1.035 14 S CA 1.726 59.862 58.200 -0.107 0.000 1.025 14 S CB -1.117 62.040 63.200 -0.071 0.000 0.902 14 S HN 0.085 nan 8.310 nan 0.000 0.440 15 A N 1.658 124.408 122.820 -0.117 0.000 1.908 15 A HA -0.010 4.307 4.320 -0.005 0.000 0.218 15 A C 2.308 179.641 177.584 -0.418 0.000 1.181 15 A CA 1.638 53.604 52.037 -0.117 0.000 0.627 15 A CB -0.995 18.040 19.000 0.058 0.000 0.818 15 A HN 0.651 nan 8.150 nan 0.000 0.445 16 L N -0.421 120.432 121.223 -0.617 0.000 1.989 16 L HA -0.268 4.068 4.340 -0.005 0.000 0.211 16 L C 2.496 178.962 176.870 -0.674 0.000 1.071 16 L CA 2.477 56.644 54.840 -1.122 0.000 0.749 16 L CB -0.454 41.261 42.059 -0.574 0.000 0.890 16 L HN 0.517 nan 8.230 nan 0.000 0.431 17 E N -0.597 119.348 120.200 -0.425 0.000 2.085 17 E HA -0.294 4.053 4.350 -0.005 0.000 0.194 17 E C 2.209 178.644 176.600 -0.275 0.000 0.994 17 E CA 1.666 57.862 56.400 -0.339 0.000 0.801 17 E CB -0.125 29.446 29.700 -0.214 0.000 0.743 17 E HN 0.613 nan 8.360 nan 0.000 0.453 18 Q N 0.235 119.902 119.800 -0.223 0.000 2.061 18 Q HA -0.268 4.069 4.340 -0.005 0.000 0.204 18 Q C 2.279 178.191 176.000 -0.146 0.000 0.984 18 Q CA 1.675 57.391 55.803 -0.146 0.000 0.846 18 Q CB -0.112 28.568 28.738 -0.098 0.000 0.902 18 Q HN 0.124 nan 8.270 nan 0.000 0.421 19 Q N 0.628 120.317 119.800 -0.184 0.000 2.046 19 Q HA -0.157 4.179 4.340 -0.005 0.000 0.200 19 Q C 1.863 177.797 176.000 -0.111 0.000 0.975 19 Q CA 1.092 56.854 55.803 -0.069 0.000 0.836 19 Q CB -0.330 28.432 28.738 0.040 0.000 0.896 19 Q HN 0.318 nan 8.270 nan 0.000 0.428 20 L N 0.277 121.323 121.223 -0.295 0.000 2.042 20 L HA -0.053 4.284 4.340 -0.005 0.000 0.210 20 L C 2.091 178.675 176.870 -0.477 0.000 1.076 20 L CA 2.315 56.755 54.840 -0.666 0.000 0.749 20 L CB -1.220 40.240 42.059 -0.998 0.000 0.893 20 L HN 0.278 nan 8.230 nan 0.000 0.432 21 A N -1.628 121.012 122.820 -0.300 0.000 1.902 21 A HA -0.244 4.073 4.320 -0.005 0.000 0.217 21 A C 2.541 180.058 177.584 -0.111 0.000 1.181 21 A CA 2.019 53.959 52.037 -0.161 0.000 0.623 21 A CB -1.172 17.776 19.000 -0.087 0.000 0.818 21 A HN 0.552 nan 8.150 nan 0.000 0.443 22 S N -0.644 114.996 115.700 -0.100 0.000 2.356 22 S HA -0.184 4.282 4.470 -0.005 0.000 0.223 22 S C 2.115 176.682 174.600 -0.055 0.000 1.032 22 S CA 1.671 59.839 58.200 -0.054 0.000 1.005 22 S CB -0.273 62.912 63.200 -0.026 0.000 0.867 22 S HN 0.468 nan 8.310 nan 0.000 0.449 23 K N 1.024 121.375 120.400 -0.083 0.000 2.026 23 K HA 0.037 4.354 4.320 -0.005 0.000 0.208 23 K C 2.101 178.665 176.600 -0.060 0.000 1.048 23 K CA 1.322 57.583 56.287 -0.043 0.000 0.929 23 K CB -0.853 31.631 32.500 -0.028 0.000 0.713 23 K HN 0.495 nan 8.250 nan 0.000 0.439 24 I N 1.056 121.522 120.570 -0.174 0.000 2.179 24 I HA -0.270 3.897 4.170 -0.005 0.000 0.242 24 I C 2.477 178.564 176.117 -0.049 0.000 1.088 24 I CA 1.252 62.501 61.300 -0.085 0.000 1.357 24 I CB -0.416 37.506 38.000 -0.130 0.000 1.051 24 I HN 0.057 nan 8.210 nan 0.000 0.409 25 A N 0.769 123.547 122.820 -0.070 0.000 1.908 25 A HA -0.249 4.068 4.320 -0.005 0.000 0.218 25 A C 2.506 180.013 177.584 -0.128 0.000 1.181 25 A CA 2.410 54.369 52.037 -0.130 0.000 0.627 25 A CB -0.925 18.026 19.000 -0.083 0.000 0.818 25 A HN 0.545 nan 8.150 nan 0.000 0.445 26 S N -0.564 115.097 115.700 -0.066 0.000 2.383 26 S HA -0.230 4.236 4.470 -0.005 0.000 0.227 26 S C 1.956 176.539 174.600 -0.027 0.000 1.026 26 S CA 1.368 59.542 58.200 -0.044 0.000 0.981 26 S CB -0.546 62.647 63.200 -0.011 0.000 0.818 26 S HN 0.677 nan 8.310 nan 0.000 0.472 27 Q N 0.802 120.605 119.800 0.004 0.000 2.119 27 Q HA 0.102 4.439 4.340 -0.005 0.000 0.201 27 Q C 2.282 178.280 176.000 -0.004 0.000 0.972 27 Q CA 1.386 57.207 55.803 0.028 0.000 0.847 27 Q CB -0.432 28.362 28.738 0.093 0.000 0.903 27 Q HN 0.554 nan 8.270 nan 0.000 0.433 28 L N 0.104 121.297 121.223 -0.050 0.000 2.056 28 L HA -0.216 4.121 4.340 -0.005 0.000 0.207 28 L C 2.555 179.350 176.870 -0.126 0.000 1.078 28 L CA 1.026 55.809 54.840 -0.095 0.000 0.749 28 L CB -0.296 41.640 42.059 -0.205 0.000 0.901 28 L HN 0.229 nan 8.230 nan 0.000 0.433 29 Q N 0.595 120.301 119.800 -0.157 0.000 2.084 29 Q HA -0.260 4.077 4.340 -0.005 0.000 0.202 29 Q C 1.977 177.934 176.000 -0.071 0.000 0.978 29 Q CA 1.881 57.604 55.803 -0.135 0.000 0.844 29 Q CB -0.134 28.519 28.738 -0.142 0.000 0.898 29 Q HN 0.425 nan 8.270 nan 0.000 0.426 30 E N -0.774 119.398 120.200 -0.047 0.000 2.065 30 E HA -0.295 4.052 4.350 -0.005 0.000 0.201 30 E C 1.709 178.300 176.600 -0.013 0.000 1.016 30 E CA 1.528 57.916 56.400 -0.020 0.000 0.818 30 E CB -0.331 29.368 29.700 -0.003 0.000 0.749 30 E HN 0.459 nan 8.360 nan 0.000 0.453 31 A N 0.379 123.193 122.820 -0.010 0.000 1.898 31 A HA -0.122 4.195 4.320 -0.005 0.000 0.216 31 A C 2.445 180.028 177.584 -0.002 0.000 1.181 31 A CA 1.487 53.526 52.037 0.003 0.000 0.620 31 A CB -0.671 18.342 19.000 0.021 0.000 0.819 31 A HN 0.241 nan 8.150 nan 0.000 0.442 32 V N 0.863 120.765 119.914 -0.020 0.000 2.287 32 V HA -0.279 3.837 4.120 -0.005 0.000 0.248 32 V C 2.205 178.290 176.094 -0.016 0.000 1.053 32 V CA 2.372 64.660 62.300 -0.020 0.000 1.027 32 V CB -0.891 30.903 31.823 -0.048 0.000 0.646 32 V HN 0.509 nan 8.190 nan 0.000 0.447 33 D N 0.487 120.873 120.400 -0.022 0.000 2.104 33 D HA -0.148 4.488 4.640 -0.005 0.000 0.194 33 D C 2.188 178.484 176.300 -0.007 0.000 0.994 33 D CA 1.821 55.812 54.000 -0.016 0.000 0.830 33 D CB -0.365 40.425 40.800 -0.017 0.000 0.959 33 D HN 0.471 nan 8.370 nan 0.000 0.452 34 A N 0.183 123.001 122.820 -0.004 0.000 1.897 34 A HA -0.037 4.280 4.320 -0.005 0.000 0.215 34 A C 2.047 179.633 177.584 0.002 0.000 1.181 34 A CA 1.071 53.108 52.037 0.000 0.000 0.620 34 A CB -0.039 18.963 19.000 0.003 0.000 0.821 34 A HN 0.105 nan 8.150 nan 0.000 0.443 35 R N -2.845 117.658 120.500 0.004 0.000 2.487 35 R HA 0.281 4.617 4.340 -0.005 0.000 0.272 35 R C 1.277 177.584 176.300 0.011 0.000 0.928 35 R CA 0.599 56.703 56.100 0.006 0.000 1.077 35 R CB 0.639 30.943 30.300 0.007 0.000 1.265 35 R HN 0.623 nan 8.270 nan 0.000 0.537 36 G N 1.208 110.015 108.800 0.012 0.000 2.320 36 G HA2 -0.250 3.706 3.960 -0.005 0.000 0.242 36 G HA3 -0.250 3.706 3.960 -0.005 0.000 0.242 36 G C 0.035 174.958 174.900 0.038 0.000 1.033 36 G CA 0.267 45.378 45.100 0.019 0.000 0.620 36 G HN 0.108 nan 8.290 nan 0.000 0.517 37 K N 0.116 120.547 120.400 0.053 0.000 2.502 37 K HA 0.829 5.146 4.320 -0.005 0.000 0.257 37 K C -0.324 176.326 176.600 0.085 0.000 0.938 37 K CA 0.141 56.491 56.287 0.106 0.000 0.819 37 K CB 2.128 34.743 32.500 0.192 0.000 1.333 37 K HN 0.943 nan 8.250 nan 0.000 0.434 38 A N 0.618 123.508 122.820 0.116 0.000 2.430 38 A HA 0.808 5.125 4.320 -0.005 0.000 0.300 38 A C -0.901 176.781 177.584 0.163 0.000 1.124 38 A CA -0.588 51.509 52.037 0.100 0.000 0.766 38 A CB 1.337 20.367 19.000 0.049 0.000 1.328 38 A HN 0.692 nan 8.150 nan 0.000 0.424 39 S N -0.162 115.648 115.700 0.185 0.000 2.538 39 S HA 0.706 5.173 4.470 -0.005 0.000 0.288 39 S C -1.230 173.532 174.600 0.270 0.000 1.108 39 S CA -0.561 57.805 58.200 0.276 0.000 0.971 39 S CB 1.332 64.794 63.200 0.436 0.000 1.041 39 S HN 1.540 nan 8.310 nan 0.000 0.483 40 L N 2.854 124.229 121.223 0.253 0.000 2.385 40 L HA 0.794 5.131 4.340 -0.005 0.000 0.273 40 L C -1.484 175.448 176.870 0.104 0.000 0.990 40 L CA -0.553 54.396 54.840 0.183 0.000 0.821 40 L CB 1.955 44.146 42.059 0.220 0.000 1.279 40 L HN 0.678 nan 8.230 nan 0.000 0.412 41 V N 5.528 125.425 119.914 -0.028 0.000 2.417 41 V HA 0.705 4.821 4.120 -0.005 0.000 0.291 41 V C -0.240 175.864 176.094 0.016 0.000 1.024 41 V CA -0.477 61.754 62.300 -0.116 0.000 0.861 41 V CB 1.753 33.353 31.823 -0.371 0.000 0.985 41 V HN 0.684 nan 8.190 nan 0.000 0.436 42 V N 2.027 121.982 119.914 0.069 0.000 2.960 42 V HA 0.850 4.967 4.120 -0.005 0.000 0.315 42 V C -0.127 176.055 176.094 0.147 0.000 1.087 42 V CA -0.432 61.960 62.300 0.153 0.000 0.982 42 V CB 2.115 34.070 31.823 0.221 0.000 1.039 42 V HN 0.701 nan 8.190 nan 0.000 0.437 43 S N 0.859 116.663 115.700 0.173 0.000 2.681 43 S HA 0.861 5.327 4.470 -0.005 0.000 0.299 43 S C 0.401 175.098 174.600 0.162 0.000 1.113 43 S CA 0.037 58.303 58.200 0.111 0.000 1.013 43 S CB 1.622 64.831 63.200 0.016 0.000 1.076 43 S HN 1.388 nan 8.310 nan 0.000 0.534 44 G N -0.422 108.441 108.800 0.105 0.000 2.641 44 G HA2 0.706 4.663 3.960 -0.005 0.000 0.239 44 G HA3 0.706 4.663 3.960 -0.005 0.000 0.239 44 G C 0.319 175.225 174.900 0.010 0.000 1.402 44 G CA -0.187 44.973 45.100 0.100 0.000 1.046 44 G HN 1.363 nan 8.290 nan 0.000 0.565 45 G N -1.869 106.938 108.800 0.012 0.000 2.685 45 G HA2 0.147 4.103 3.960 -0.005 0.000 0.387 45 G HA3 0.147 4.103 3.960 -0.005 0.000 0.387 45 G C 1.066 175.906 174.900 -0.100 0.000 1.324 45 G CA 0.745 45.827 45.100 -0.030 0.000 0.878 45 G HN 1.779 nan 8.290 nan 0.000 0.527 46 S N -1.752 113.881 115.700 -0.111 0.000 2.436 46 S HA -0.002 4.465 4.470 -0.005 0.000 0.228 46 S C 2.220 176.678 174.600 -0.237 0.000 1.014 46 S CA 2.095 60.200 58.200 -0.157 0.000 0.950 46 S CB -0.312 62.822 63.200 -0.109 0.000 0.784 46 S HN 1.149 nan 8.310 nan 0.000 0.504 47 T N 3.582 117.979 114.554 -0.263 0.000 2.665 47 T HA -0.032 4.315 4.350 -0.005 0.000 0.268 47 T C -0.697 173.727 174.700 -0.460 0.000 1.035 47 T CA 1.761 63.630 62.100 -0.385 0.000 1.151 47 T CB -1.238 67.343 68.868 -0.479 0.000 0.862 47 T HN 0.520 nan 8.240 nan 0.000 0.438 48 P HA 0.235 nan 4.420 nan 0.000 0.255 48 P C 1.318 178.117 177.300 -0.835 0.000 1.248 48 P CA 0.278 62.984 63.100 -0.657 0.000 0.807 48 P CB -0.257 30.854 31.700 -0.980 0.000 1.150 49 L N 0.034 120.902 121.223 -0.592 0.000 2.046 49 L HA -0.141 4.196 4.340 -0.005 0.000 0.208 49 L C 2.423 179.105 176.870 -0.313 0.000 1.077 49 L CA 1.709 56.231 54.840 -0.530 0.000 0.747 49 L CB -0.826 40.874 42.059 -0.599 0.000 0.896 49 L HN 0.011 nan 8.230 nan 0.000 0.432 50 K N -0.197 120.060 120.400 -0.237 0.000 2.155 50 K HA -0.148 4.169 4.320 -0.005 0.000 0.203 50 K C 2.009 178.552 176.600 -0.095 0.000 1.052 50 K CA 0.767 56.977 56.287 -0.129 0.000 0.948 50 K CB -0.170 32.262 32.500 -0.113 0.000 0.728 50 K HN 0.086 nan 8.250 nan 0.000 0.448 51 L N 0.801 121.944 121.223 -0.134 0.000 2.012 51 L HA -0.160 4.176 4.340 -0.005 0.000 0.210 51 L C 1.887 178.790 176.870 0.054 0.000 1.073 51 L CA 1.744 56.525 54.840 -0.099 0.000 0.748 51 L CB -0.467 41.501 42.059 -0.152 0.000 0.891 51 L HN -0.019 nan 8.230 nan 0.000 0.431 52 F N 0.185 120.098 119.950 -0.062 0.000 2.095 52 F HA -0.240 4.284 4.527 -0.005 0.000 0.298 52 F C 2.774 178.538 175.800 -0.061 0.000 1.104 52 F CA 1.642 59.607 58.000 -0.060 0.000 1.232 52 F CB -1.401 37.572 39.000 -0.045 0.000 0.987 52 F HN 0.361 nan 8.300 nan 0.000 0.475 53 Q N 0.443 120.333 119.800 0.151 0.000 2.084 53 Q HA -0.184 4.153 4.340 -0.005 0.000 0.202 53 Q C 2.241 178.259 176.000 0.029 0.000 0.978 53 Q CA 1.479 57.325 55.803 0.071 0.000 0.844 53 Q CB -0.227 28.548 28.738 0.063 0.000 0.898 53 Q HN 0.430 nan 8.270 nan 0.000 0.426 54 L N 0.364 121.601 121.223 0.023 0.000 2.046 54 L HA -0.204 4.133 4.340 -0.005 0.000 0.208 54 L C 2.542 179.441 176.870 0.048 0.000 1.077 54 L CA 0.840 55.688 54.840 0.014 0.000 0.747 54 L CB -0.413 41.635 42.059 -0.019 0.000 0.896 54 L HN 0.334 nan 8.230 nan 0.000 0.432 55 L N -0.237 121.032 121.223 0.077 0.000 2.083 55 L HA -0.141 4.195 4.340 -0.005 0.000 0.209 55 L C 2.013 178.958 176.870 0.124 0.000 1.083 55 L CA 0.588 55.527 54.840 0.164 0.000 0.752 55 L CB -0.344 41.830 42.059 0.192 0.000 0.899 55 L HN 0.412 nan 8.230 nan 0.000 0.433 59 S N 3.802 119.564 115.700 0.104 0.000 3.483 59 S HA 0.430 4.896 4.470 -0.005 0.000 0.274 59 S C 0.268 174.845 174.600 -0.039 0.000 1.289 59 S CA -0.609 57.629 58.200 0.064 0.000 0.938 59 S CB -1.101 62.121 63.200 0.037 0.000 1.453 59 S HN 0.435 nan 8.310 nan 0.000 0.494 60 I N -0.501 119.977 120.570 -0.152 0.000 3.206 60 I HA 0.629 4.796 4.170 -0.005 0.000 0.313 60 I C -0.700 175.246 176.117 -0.284 0.000 1.103 60 I CA -1.219 59.894 61.300 -0.311 0.000 0.985 60 I CB 1.239 38.903 38.000 -0.561 0.000 1.240 60 I HN -0.061 nan 8.210 nan 0.000 0.464 61 D N 2.430 122.684 120.400 -0.244 0.000 2.671 61 D HA 0.070 4.707 4.640 -0.005 0.000 0.228 61 D C 0.484 176.720 176.300 -0.107 0.000 1.102 61 D CA 0.400 54.326 54.000 -0.123 0.000 1.044 61 D CB -0.345 40.403 40.800 -0.088 0.000 1.113 61 D HN 0.593 nan 8.370 nan 0.000 0.480 62 W N 1.021 122.302 121.300 -0.031 0.000 2.331 62 W HA -0.235 4.422 4.660 -0.005 0.000 0.291 62 W C 2.530 179.007 176.519 -0.069 0.000 1.214 62 W CA 1.040 58.359 57.345 -0.043 0.000 1.228 62 W CB -0.218 29.215 29.460 -0.045 0.000 1.135 62 W HN 0.233 nan 8.180 nan 0.000 0.537 63 S N -1.207 114.577 115.700 0.140 0.000 2.507 63 S HA -0.121 4.346 4.470 -0.005 0.000 0.235 63 S C 0.953 175.526 174.600 -0.045 0.000 0.988 63 S CA 1.203 59.420 58.200 0.029 0.000 0.944 63 S CB -0.261 62.947 63.200 0.013 0.000 0.762 63 S HN 0.190 nan 8.310 nan 0.000 0.526 64 D N 1.132 121.519 120.400 -0.022 0.000 2.368 64 D HA 0.275 4.911 4.640 -0.005 0.000 0.218 64 D C -0.549 175.752 176.300 0.001 0.000 1.112 64 D CA 0.096 54.080 54.000 -0.026 0.000 0.834 64 D CB 1.027 41.824 40.800 -0.005 0.000 0.953 64 D HN 0.262 nan 8.370 nan 0.000 0.505 65 V N 1.624 121.537 119.914 -0.002 0.000 2.417 65 V HA 0.235 4.352 4.120 -0.005 0.000 0.291 65 V C -0.587 175.509 176.094 0.003 0.000 1.024 65 V CA -0.818 61.531 62.300 0.082 0.000 0.861 65 V CB 1.049 32.973 31.823 0.168 0.000 0.985 65 V HN -0.026 nan 8.190 nan 0.000 0.436 66 Y N 4.939 125.175 120.300 -0.106 0.000 2.313 66 Y HA 0.634 5.184 4.550 -0.000 0.000 0.332 66 Y C 0.303 176.157 175.900 -0.077 0.000 1.071 66 Y CA -0.467 57.434 58.100 -0.332 0.000 1.169 66 Y CB 1.215 39.089 38.460 -0.977 0.000 1.192 66 Y HN 0.440 nan 8.280 nan 0.000 0.487 67 I N 2.543 123.265 120.570 0.255 0.000 2.545 67 I HA 0.482 4.648 4.170 -0.005 0.000 0.292 67 I C -0.050 176.344 176.117 0.460 0.000 1.040 67 I CA -0.479 61.063 61.300 0.404 0.000 1.068 67 I CB 2.359 40.579 38.000 0.367 0.000 1.251 67 I HN 0.560 nan 8.210 nan 0.000 0.424 68 T N 5.516 120.262 114.554 0.321 0.000 2.696 68 T HA 0.684 5.030 4.350 -0.005 0.000 0.291 68 T C -1.241 173.490 174.700 0.052 0.000 1.095 68 T CA -0.518 61.590 62.100 0.014 0.000 1.026 68 T CB 1.356 70.054 68.868 -0.284 0.000 1.390 68 T HN 0.339 nan 8.240 nan 0.000 0.513 69 L N 1.708 122.931 121.223 -0.001 0.000 2.325 69 L HA 0.625 4.961 4.340 -0.005 0.000 0.278 69 L C 1.577 178.437 176.870 -0.018 0.000 1.023 69 L CA -0.923 53.949 54.840 0.052 0.000 0.811 69 L CB 1.498 43.620 42.059 0.105 0.000 1.249 69 L HN 0.877 nan 8.230 nan 0.000 0.431 70 A N 1.529 124.342 122.820 -0.011 0.000 1.972 70 A HA -0.066 4.251 4.320 -0.005 0.000 0.219 70 A C 0.439 178.023 177.584 0.000 0.000 1.169 70 A CA 1.624 53.635 52.037 -0.043 0.000 0.635 70 A CB -0.407 18.544 19.000 -0.083 0.000 0.810 70 A HN 0.906 nan 8.150 nan 0.000 0.446 71 D N -3.067 117.359 120.400 0.044 0.000 2.710 71 D HA 0.504 5.140 4.640 -0.005 0.000 0.276 71 D C -1.151 175.223 176.300 0.125 0.000 1.267 71 D CA -0.488 53.571 54.000 0.097 0.000 0.772 71 D CB 0.889 41.748 40.800 0.098 0.000 1.299 71 D HN -0.033 nan 8.370 nan 0.000 0.421 72 E N -0.511 119.788 120.200 0.166 0.000 2.372 72 E HA 0.535 4.882 4.350 -0.005 0.000 0.279 72 E C -1.603 175.117 176.600 0.201 0.000 0.946 72 E CA -0.527 55.969 56.400 0.159 0.000 0.769 72 E CB 1.680 31.464 29.700 0.141 0.000 1.230 72 E HN 0.332 nan 8.360 nan 0.000 0.442 73 R N 1.929 122.513 120.500 0.139 0.000 2.390 73 R HA 0.262 4.599 4.340 -0.005 0.000 0.291 73 R C -0.566 175.812 176.300 0.130 0.000 1.070 73 R CA -0.270 55.914 56.100 0.141 0.000 1.014 73 R CB 0.544 30.840 30.300 -0.006 0.000 1.007 73 R HN 0.505 nan 8.270 nan 0.000 0.466 74 W N 6.231 127.551 121.300 0.033 0.000 1.836 74 W HA 0.286 4.942 4.660 -0.007 0.000 0.449 74 W C -0.829 175.691 176.519 0.002 0.000 0.787 74 W CA -0.131 57.234 57.345 0.034 0.000 1.729 74 W CB 0.122 29.618 29.460 0.060 0.000 1.802 74 W HN 0.347 nan 8.180 nan 0.000 0.257 75 V N 0.530 120.305 119.914 -0.231 0.000 3.159 75 V HA 0.477 4.593 4.120 -0.005 0.000 0.308 75 V C 0.042 175.980 176.094 -0.259 0.000 1.190 75 V CA -1.288 60.889 62.300 -0.205 0.000 1.037 75 V CB 1.783 33.463 31.823 -0.237 0.000 1.060 75 V HN 0.056 nan 8.190 nan 0.000 0.437 76 E N 1.056 121.147 120.200 -0.181 0.000 2.436 76 E HA 0.244 4.591 4.350 -0.005 0.000 0.262 76 E C 1.197 177.710 176.600 -0.144 0.000 1.063 76 E CA 0.606 56.908 56.400 -0.163 0.000 0.944 76 E CB 1.360 30.999 29.700 -0.102 0.000 0.950 76 E HN 1.029 nan 8.360 nan 0.000 0.444 77 A N 2.541 125.284 122.820 -0.128 0.000 2.168 77 A HA -0.147 4.170 4.320 -0.005 0.000 0.215 77 A C 1.040 178.585 177.584 -0.066 0.000 1.152 77 A CA 1.272 53.256 52.037 -0.089 0.000 0.716 77 A CB -0.163 18.800 19.000 -0.062 0.000 0.794 77 A HN 0.510 nan 8.150 nan 0.000 0.465 78 D N -0.673 119.687 120.400 -0.066 0.000 2.363 78 D HA 0.405 5.041 4.640 -0.005 0.000 0.214 78 D C 0.555 176.824 176.300 -0.052 0.000 1.093 78 D CA 0.432 54.399 54.000 -0.055 0.000 0.837 78 D CB -0.410 40.361 40.800 -0.050 0.000 0.948 78 D HN 0.286 nan 8.370 nan 0.000 0.507 79 A N 0.401 123.183 122.820 -0.063 0.000 2.287 79 A HA 0.191 4.507 4.320 -0.005 0.000 0.273 79 A C 1.076 178.631 177.584 -0.047 0.000 1.091 79 A CA -0.380 51.622 52.037 -0.058 0.000 0.817 79 A CB 0.507 19.457 19.000 -0.082 0.000 1.069 79 A HN -0.042 nan 8.150 nan 0.000 0.492 80 D N 0.856 121.238 120.400 -0.031 0.000 2.149 80 D HA -0.136 4.501 4.640 -0.005 0.000 0.198 80 D C 1.772 178.065 176.300 -0.013 0.000 0.990 80 D CA 1.914 55.908 54.000 -0.010 0.000 0.839 80 D CB 0.005 40.810 40.800 0.009 0.000 0.948 80 D HN 0.610 nan 8.370 nan 0.000 0.460 81 A N 0.218 123.005 122.820 -0.056 0.000 2.251 81 A HA 0.057 4.374 4.320 -0.005 0.000 0.209 81 A C 1.121 178.654 177.584 -0.085 0.000 1.187 81 A CA -0.028 51.959 52.037 -0.083 0.000 0.823 81 A CB 0.126 18.964 19.000 -0.271 0.000 0.846 81 A HN 0.061 nan 8.150 nan 0.000 0.486 82 S N 0.385 116.045 115.700 -0.067 0.000 2.499 82 S HA 0.156 4.623 4.470 -0.005 0.000 0.275 82 S C 0.936 175.542 174.600 0.009 0.000 1.257 82 S CA -0.649 57.523 58.200 -0.047 0.000 1.050 82 S CB 0.155 63.320 63.200 -0.058 0.000 0.937 82 S HN 0.476 nan 8.310 nan 0.000 0.490 83 N N 3.787 122.511 118.700 0.040 0.000 2.216 83 N HA -0.095 4.642 4.740 -0.005 0.000 0.183 83 N C 1.628 177.183 175.510 0.076 0.000 1.017 83 N CA 1.105 54.204 53.050 0.082 0.000 0.861 83 N CB -0.358 38.195 38.487 0.110 0.000 0.986 83 N HN 0.894 nan 8.380 nan 0.000 0.428 84 E N 1.375 121.621 120.200 0.078 0.000 2.058 84 E HA -0.212 4.135 4.350 -0.005 0.000 0.194 84 E C 2.087 178.657 176.600 -0.050 0.000 0.997 84 E CA 0.926 57.371 56.400 0.075 0.000 0.801 84 E CB 0.047 29.836 29.700 0.149 0.000 0.746 84 E HN 0.221 nan 8.360 nan 0.000 0.450 85 R N 0.359 120.841 120.500 -0.030 0.000 2.083 85 R HA -0.169 4.168 4.340 -0.005 0.000 0.237 85 R C 2.497 178.774 176.300 -0.039 0.000 1.137 85 R CA 1.642 57.711 56.100 -0.051 0.000 0.951 85 R CB -0.322 29.958 30.300 -0.033 0.000 0.851 85 R HN 0.291 nan 8.270 nan 0.000 0.434 86 L N 0.176 121.420 121.223 0.036 0.000 2.046 86 L HA -0.157 4.179 4.340 -0.005 0.000 0.208 86 L C 2.489 179.442 176.870 0.137 0.000 1.077 86 L CA 0.956 55.893 54.840 0.162 0.000 0.747 86 L CB -0.353 41.824 42.059 0.197 0.000 0.896 86 L HN 0.099 nan 8.230 nan 0.000 0.432 87 V N -0.183 119.704 119.914 -0.045 0.000 2.343 87 V HA -0.257 3.860 4.120 -0.005 0.000 0.247 87 V C 2.598 178.435 176.094 -0.428 0.000 1.051 87 V CA 1.696 63.798 62.300 -0.330 0.000 1.036 87 V CB -0.602 30.941 31.823 -0.468 0.000 0.654 87 V HN 0.409 nan 8.190 nan 0.000 0.451 88 R N -0.277 119.982 120.500 -0.402 0.000 2.092 88 R HA -0.121 4.215 4.340 -0.005 0.000 0.231 88 R C 2.299 178.428 176.300 -0.286 0.000 1.119 88 R CA 1.416 57.289 56.100 -0.379 0.000 0.970 88 R CB -0.218 29.903 30.300 -0.299 0.000 0.864 88 R HN 0.626 nan 8.270 nan 0.000 0.440 89 E N -0.648 119.397 120.200 -0.258 0.000 2.072 89 E HA -0.141 4.206 4.350 -0.005 0.000 0.191 89 E C 1.701 178.028 176.600 -0.455 0.000 0.985 89 E CA 0.936 57.111 56.400 -0.374 0.000 0.801 89 E CB 0.096 29.502 29.700 -0.489 0.000 0.750 89 E HN 0.517 nan 8.360 nan 0.000 0.452 90 H N -1.029 117.989 119.070 -0.087 0.000 2.545 90 H HA 0.074 4.626 4.556 -0.006 0.000 0.283 90 H C 1.951 177.222 175.328 -0.095 0.000 0.997 90 H CA 0.341 56.372 56.048 -0.028 0.000 1.269 90 H CB 0.376 30.213 29.762 0.126 0.000 1.451 90 H HN 0.075 nan 8.280 nan 0.000 0.508 91 L N 0.790 121.912 121.223 -0.168 0.000 2.221 91 L HA 0.146 4.482 4.340 -0.005 0.000 0.202 91 L C 0.971 177.588 176.870 -0.422 0.000 1.074 91 L CA 1.095 55.707 54.840 -0.381 0.000 0.795 91 L CB -0.142 41.438 42.059 -0.798 0.000 0.960 91 L HN 0.018 nan 8.230 nan 0.000 0.458 92 L N 2.350 123.328 121.223 -0.409 0.000 2.583 92 L HA 0.245 4.582 4.340 -0.005 0.000 0.239 92 L C -0.402 176.292 176.870 -0.293 0.000 1.347 92 L CA -0.119 54.492 54.840 -0.382 0.000 1.246 92 L CB -0.659 41.171 42.059 -0.381 0.000 1.496 92 L HN 0.349 nan 8.230 nan 0.000 0.413 93 Q N 0.261 119.887 119.800 -0.290 0.000 2.495 93 Q HA 0.465 4.802 4.340 -0.005 0.000 0.287 93 Q C -0.083 175.792 176.000 -0.209 0.000 1.078 93 Q CA -0.846 54.831 55.803 -0.211 0.000 0.793 93 Q CB 2.158 30.792 28.738 -0.172 0.000 1.459 93 Q HN 0.321 nan 8.270 nan 0.000 0.422 94 N N 0.248 118.862 118.700 -0.143 0.000 1.191 94 N HA -0.288 4.449 4.740 -0.005 0.000 0.120 94 N C 0.965 176.399 175.510 -0.127 0.000 0.826 94 N CA 1.572 54.554 53.050 -0.112 0.000 0.876 94 N CB -0.722 37.710 38.487 -0.092 0.000 1.050 94 N HN 0.608 nan 8.380 nan 0.000 0.603 95 R N 0.927 121.367 120.500 -0.100 0.000 2.148 95 R HA 0.093 4.430 4.340 -0.005 0.000 0.227 95 R C 1.887 178.057 176.300 -0.217 0.000 1.103 95 R CA 1.545 57.629 56.100 -0.026 0.000 0.983 95 R CB -0.304 30.094 30.300 0.162 0.000 0.874 95 R HN 0.579 nan 8.270 nan 0.000 0.451 96 A N 1.033 123.470 122.820 -0.638 0.000 2.238 96 A HA -0.029 4.288 4.320 -0.005 0.000 0.208 96 A C 1.998 179.289 177.584 -0.488 0.000 1.177 96 A CA 0.706 52.114 52.037 -1.048 0.000 0.804 96 A CB -0.238 17.768 19.000 -1.656 0.000 0.823 96 A HN 0.356 nan 8.150 nan 0.000 0.482 97 S N 0.139 115.663 115.700 -0.293 0.000 2.419 97 S HA -0.162 4.305 4.470 -0.005 0.000 0.233 97 S C 1.113 175.627 174.600 -0.142 0.000 1.016 97 S CA 1.483 59.558 58.200 -0.207 0.000 0.974 97 S CB -0.683 62.426 63.200 -0.150 0.000 0.786 97 S HN 0.718 nan 8.310 nan 0.000 0.492 98 N N 1.441 120.081 118.700 -0.101 0.000 2.268 98 N HA 0.420 5.156 4.740 -0.005 0.000 0.204 98 N C 0.135 175.621 175.510 -0.040 0.000 1.124 98 N CA -0.043 52.975 53.050 -0.054 0.000 0.838 98 N CB 0.233 38.705 38.487 -0.026 0.000 0.994 98 N HN 0.507 nan 8.380 nan 0.000 0.489 99 A N 1.172 123.960 122.820 -0.053 0.000 2.483 99 A HA 0.042 4.358 4.320 -0.005 0.000 0.238 99 A C 0.409 177.983 177.584 -0.017 0.000 1.070 99 A CA 0.181 52.219 52.037 0.001 0.000 0.770 99 A CB 0.344 19.340 19.000 -0.008 0.000 1.008 99 A HN 0.088 nan 8.150 nan 0.000 0.497 100 K N 2.545 122.875 120.400 -0.117 0.000 2.243 100 K HA 0.104 4.421 4.320 -0.005 0.000 0.232 100 K C -0.731 175.865 176.600 -0.005 0.000 1.237 100 K CA 0.246 56.407 56.287 -0.209 0.000 1.161 100 K CB -0.887 31.174 32.500 -0.732 0.000 1.505 100 K HN 0.527 nan 8.250 nan 0.000 0.271 101 F N 1.672 121.607 119.950 -0.025 0.000 2.412 101 F HA 0.308 4.833 4.527 -0.004 0.000 0.348 101 F C 0.257 176.142 175.800 0.143 0.000 1.102 101 F CA -0.826 57.214 58.000 0.066 0.000 1.196 101 F CB 0.735 39.730 39.000 -0.010 0.000 1.144 101 F HN 0.202 nan 8.300 nan 0.000 0.541 102 R N 4.077 124.161 120.500 -0.693 0.000 2.502 102 R HA 0.560 4.896 4.340 -0.005 0.000 0.300 102 R C -0.199 175.490 176.300 -1.019 0.000 0.984 102 R CA -0.418 55.339 56.100 -0.573 0.000 0.882 102 R CB 1.293 31.580 30.300 -0.022 0.000 1.180 102 R HN 0.880 nan 8.270 nan 0.000 0.444 103 G N 2.177 110.548 108.800 -0.715 0.000 2.535 103 G HA2 0.246 4.202 3.960 -0.005 0.000 0.282 103 G HA3 0.246 4.202 3.960 -0.005 0.000 0.282 103 G C 0.254 175.067 174.900 -0.145 0.000 1.350 103 G CA -0.557 44.354 45.100 -0.315 0.000 1.039 103 G HN 0.555 nan 8.290 nan 0.000 0.509 104 L N -1.415 119.790 121.223 -0.029 0.000 2.500 104 L HA 0.259 4.596 4.340 -0.005 0.000 0.219 104 L C 1.173 178.093 176.870 0.083 0.000 1.057 104 L CA -0.147 54.723 54.840 0.051 0.000 0.854 104 L CB -0.079 42.046 42.059 0.110 0.000 1.078 104 L HN 0.255 nan 8.230 nan 0.000 0.480 105 K N 2.713 123.063 120.400 -0.083 0.000 2.448 105 K HA 0.065 4.382 4.320 -0.005 0.000 0.278 105 K C -0.315 176.159 176.600 -0.211 0.000 1.009 105 K CA 0.278 56.307 56.287 -0.431 0.000 0.995 105 K CB 0.360 32.560 32.500 -0.501 0.000 0.917 105 K HN 0.274 nan 8.250 nan 0.000 0.481 109 S N -1.071 114.912 115.700 0.472 0.000 2.489 109 S HA 0.136 4.603 4.470 -0.005 0.000 0.228 109 S C 0.494 175.324 174.600 0.383 0.000 0.995 109 S CA 0.960 59.394 58.200 0.389 0.000 0.934 109 S CB -0.336 62.994 63.200 0.217 0.000 0.771 109 S HN 0.845 nan 8.310 nan 0.000 0.522 110 T N -3.250 111.365 114.554 0.102 0.000 2.906 110 T HA 0.815 5.162 4.350 -0.005 0.000 0.295 110 T C 0.970 174.951 174.700 -1.197 0.000 1.075 110 T CA -0.386 61.460 62.100 -0.423 0.000 1.005 110 T CB 1.454 70.189 68.868 -0.222 0.000 1.136 110 T HN 0.097 nan 8.240 nan 0.000 0.498 111 A N 0.730 122.633 122.820 -1.527 0.000 1.933 111 A HA -0.024 4.292 4.320 -0.005 0.000 0.218 111 A C 2.014 179.151 177.584 -0.745 0.000 1.175 111 A CA 1.833 52.987 52.037 -1.471 0.000 0.628 111 A CB -1.062 17.538 19.000 -0.666 0.000 0.814 111 A HN 0.922 nan 8.150 nan 0.000 0.444 112 E N 0.052 119.968 120.200 -0.473 0.000 2.058 112 E HA -0.073 4.273 4.350 -0.005 0.000 0.194 112 E C 2.227 178.621 176.600 -0.344 0.000 0.997 112 E CA 1.522 57.737 56.400 -0.307 0.000 0.801 112 E CB -0.443 29.133 29.700 -0.206 0.000 0.746 112 E HN 0.586 nan 8.360 nan 0.000 0.450 113 A N 0.154 122.751 122.820 -0.371 0.000 2.014 113 A HA 0.020 4.337 4.320 -0.005 0.000 0.218 113 A C 2.270 179.379 177.584 -0.793 0.000 1.163 113 A CA 1.479 53.240 52.037 -0.459 0.000 0.652 113 A CB -0.666 18.201 19.000 -0.222 0.000 0.808 113 A HN 0.326 nan 8.150 nan 0.000 0.449 114 G N -1.359 107.125 108.800 -0.528 0.000 2.939 114 G HA2 0.280 4.237 3.960 -0.005 0.000 0.210 114 G HA3 0.280 4.237 3.960 -0.005 0.000 0.210 114 G C 1.424 176.234 174.900 -0.150 0.000 1.160 114 G CA 0.912 45.872 45.100 -0.233 0.000 0.770 114 G HN 0.634 nan 8.290 nan 0.000 0.543 115 A N 0.614 123.282 122.820 -0.253 0.000 1.902 115 A HA 0.036 4.353 4.320 -0.005 0.000 0.217 115 A C 1.335 178.875 177.584 -0.073 0.000 1.181 115 A CA 1.340 53.301 52.037 -0.126 0.000 0.623 115 A CB -0.341 18.575 19.000 -0.140 0.000 0.818 115 A HN 0.389 nan 8.150 nan 0.000 0.443 119 A N 0.467 123.302 122.820 0.025 0.000 1.902 119 A HA -0.022 4.294 4.320 -0.005 0.000 0.217 119 A C 1.819 179.409 177.584 0.010 0.000 1.181 119 A CA 2.438 54.481 52.037 0.011 0.000 0.623 119 A CB -0.755 18.248 19.000 0.006 0.000 0.818 119 A HN 0.531 nan 8.150 nan 0.000 0.443 120 E N -0.113 120.100 120.200 0.022 0.000 2.085 120 E HA -0.179 4.167 4.350 -0.005 0.000 0.194 120 E C 2.581 179.204 176.600 0.039 0.000 0.994 120 E CA 1.538 57.957 56.400 0.031 0.000 0.801 120 E CB -0.667 29.059 29.700 0.043 0.000 0.743 120 E HN 1.009 nan 8.360 nan 0.000 0.453 121 S N 0.118 115.843 115.700 0.041 0.000 2.469 121 S HA -0.022 4.444 4.470 -0.005 0.000 0.238 121 S C 1.816 176.444 174.600 0.046 0.000 0.998 121 S CA 0.993 59.225 58.200 0.053 0.000 0.957 121 S CB -0.298 62.930 63.200 0.047 0.000 0.764 121 S HN 0.419 nan 8.310 nan 0.000 0.514 122 L N 0.821 122.029 121.223 -0.024 0.000 2.585 122 L HA 0.243 4.580 4.340 -0.005 0.000 0.226 122 L C 2.257 179.151 176.870 0.040 0.000 1.113 122 L CA 0.082 54.859 54.840 -0.106 0.000 0.876 122 L CB -0.330 41.572 42.059 -0.262 0.000 1.072 122 L HN 0.255 nan 8.230 nan 0.000 0.468 123 S N 0.694 116.421 115.700 0.044 0.000 2.420 123 S HA -0.230 4.236 4.470 -0.005 0.000 0.237 123 S C 2.100 176.730 174.600 0.050 0.000 1.023 123 S CA 1.776 59.997 58.200 0.035 0.000 0.991 123 S CB -0.670 62.545 63.200 0.025 0.000 0.792 123 S HN 0.736 nan 8.310 nan 0.000 0.488 124 N N 0.275 119.030 118.700 0.092 0.000 2.494 124 N HA 0.124 4.861 4.740 -0.005 0.000 0.182 124 N C 0.419 175.926 175.510 -0.006 0.000 1.076 124 N CA 0.436 53.521 53.050 0.059 0.000 0.908 124 N CB -0.466 38.075 38.487 0.091 0.000 0.967 124 N HN 0.200 nan 8.380 nan 0.000 0.449 125 F N 0.811 120.657 119.950 -0.173 0.000 2.506 125 F HA 0.307 4.829 4.527 -0.008 0.000 0.351 125 F C -1.830 173.827 175.800 -0.239 0.000 1.136 125 F CA -2.676 55.165 58.000 -0.265 0.000 1.298 125 F CB 0.878 39.904 39.000 0.043 0.000 1.145 125 F HN 0.032 nan 8.300 nan 0.000 0.593 126 P HA 0.114 nan 4.420 nan 0.000 0.262 126 P C -0.865 176.422 177.300 -0.022 0.000 1.199 126 P CA 0.364 63.407 63.100 -0.095 0.000 0.763 126 P CB 0.342 31.992 31.700 -0.083 0.000 0.790 127 R N 3.880 124.315 120.500 -0.108 0.000 2.628 127 R HA 0.461 4.798 4.340 -0.005 0.000 0.288 127 R C -2.313 173.904 176.300 -0.137 0.000 0.980 127 R CA -1.939 54.022 56.100 -0.232 0.000 0.891 127 R CB 1.378 31.461 30.300 -0.362 0.000 1.188 127 R HN 0.362 nan 8.270 nan 0.000 0.450 128 P HA 0.047 nan 4.420 nan 0.000 0.269 128 P C -0.637 176.624 177.300 -0.065 0.000 1.215 128 P CA -0.070 62.941 63.100 -0.149 0.000 0.780 128 P CB 0.376 32.047 31.700 -0.048 0.000 0.898 129 F N 1.035 121.028 119.950 0.071 0.000 2.572 129 F HA -0.019 4.509 4.527 0.001 0.000 0.370 129 F C 1.835 177.681 175.800 0.076 0.000 1.103 129 F CA 0.545 58.602 58.000 0.095 0.000 1.286 129 F CB -0.259 38.809 39.000 0.112 0.000 1.105 129 F HN 0.310 nan 8.300 nan 0.000 0.583 130 D N 1.364 121.929 120.400 0.275 0.000 2.123 130 D HA -0.019 4.618 4.640 -0.005 0.000 0.200 130 D C 0.136 176.531 176.300 0.158 0.000 0.976 130 D CA 1.405 55.506 54.000 0.167 0.000 0.831 130 D CB 0.316 41.191 40.800 0.126 0.000 0.974 130 D HN 0.120 nan 8.370 nan 0.000 0.469 131 V N 1.230 121.254 119.914 0.183 0.000 2.668 131 V HA 0.278 4.395 4.120 -0.005 0.000 0.304 131 V C -0.395 175.788 176.094 0.149 0.000 1.071 131 V CA -0.766 61.638 62.300 0.172 0.000 0.894 131 V CB 2.875 34.821 31.823 0.204 0.000 1.008 131 V HN -0.254 nan 8.190 nan 0.000 0.425 132 V N 5.122 125.111 119.914 0.125 0.000 2.448 132 V HA 0.551 4.667 4.120 -0.005 0.000 0.295 132 V C -0.425 175.741 176.094 0.120 0.000 1.025 132 V CA -0.636 61.710 62.300 0.076 0.000 0.859 132 V CB 2.132 33.991 31.823 0.059 0.000 0.988 132 V HN 0.612 nan 8.190 nan 0.000 0.431 133 V N 6.608 126.590 119.914 0.113 0.000 2.357 133 V HA 0.508 4.625 4.120 -0.005 0.000 0.284 133 V C -0.136 176.000 176.094 0.070 0.000 1.018 133 V CA -0.380 62.001 62.300 0.135 0.000 0.841 133 V CB 1.329 33.238 31.823 0.144 0.000 0.991 133 V HN 0.622 nan 8.190 nan 0.000 0.437 134 L N 3.587 124.840 121.223 0.050 0.000 2.334 134 L HA 0.921 5.258 4.340 -0.005 0.000 0.270 134 L C 0.799 177.656 176.870 -0.022 0.000 1.018 134 L CA -0.395 54.431 54.840 -0.023 0.000 0.811 134 L CB 1.945 43.964 42.059 -0.065 0.000 1.271 134 L HN 0.729 nan 8.230 nan 0.000 0.443 138 N N 0.296 119.048 118.700 0.086 0.000 2.520 138 N HA -0.066 4.671 4.740 -0.005 0.000 0.185 138 N C 1.375 176.949 175.510 0.105 0.000 1.068 138 N CA 1.451 54.555 53.050 0.090 0.000 0.911 138 N CB 0.158 38.700 38.487 0.091 0.000 0.961 138 N HN 0.716 nan 8.380 nan 0.000 0.446 139 D N -1.057 119.435 120.400 0.154 0.000 2.340 139 D HA 0.092 4.729 4.640 -0.005 0.000 0.220 139 D C 1.222 177.602 176.300 0.132 0.000 1.039 139 D CA 0.482 54.578 54.000 0.160 0.000 0.866 139 D CB -0.322 40.615 40.800 0.229 0.000 0.913 139 D HN 0.158 nan 8.370 nan 0.000 0.523 140 G N 1.065 109.915 108.800 0.083 0.000 2.179 140 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.260 140 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.260 140 G C 0.338 175.253 174.900 0.025 0.000 0.977 140 G CA 0.377 45.505 45.100 0.048 0.000 0.641 140 G HN 0.858 nan 8.290 nan 0.000 0.533 141 H N 0.066 119.095 119.070 -0.067 0.000 2.679 141 H HA 0.678 5.230 4.556 -0.006 0.000 0.369 141 H C -0.211 174.976 175.328 -0.236 0.000 1.178 141 H CA 0.930 56.849 56.048 -0.215 0.000 1.419 141 H CB 1.502 30.899 29.762 -0.609 0.000 1.458 141 H HN 0.254 nan 8.280 nan 0.000 0.605 142 T N 0.981 115.341 114.554 -0.324 0.000 2.864 142 T HA 0.401 4.748 4.350 -0.005 0.000 0.299 142 T C -0.004 174.334 174.700 -0.603 0.000 1.166 142 T CA 0.465 62.272 62.100 -0.488 0.000 1.007 142 T CB 0.315 68.927 68.868 -0.427 0.000 1.219 142 T HN 1.061 nan 8.240 nan 0.000 0.506 143 C N 1.004 119.955 119.300 -0.582 0.000 0.168 143 C HA -0.173 4.283 4.460 -0.005 0.000 0.017 143 C C 1.621 176.482 174.990 -0.215 0.000 0.171 143 C CA 0.741 59.459 59.018 -0.500 0.000 0.499 143 C CB -1.764 25.411 27.740 -0.942 0.000 3.212 143 C HN 0.923 nan 8.230 nan 0.000 1.118 144 S N 0.220 115.872 115.700 -0.080 0.000 2.484 144 S HA 0.244 4.711 4.470 -0.005 0.000 0.242 144 S C -0.731 174.053 174.600 0.307 0.000 1.158 144 S CA -0.176 58.122 58.200 0.163 0.000 1.162 144 S CB -0.116 63.318 63.200 0.391 0.000 0.850 144 S HN 0.483 nan 8.310 nan 0.000 0.477 145 W N 1.777 123.056 121.300 -0.035 0.000 2.365 145 W HA 0.450 5.106 4.660 -0.008 0.000 0.371 145 W C -0.625 175.851 176.519 -0.071 0.000 1.006 145 W CA -2.033 55.313 57.345 0.002 0.000 1.528 145 W CB -1.422 28.034 29.460 -0.006 0.000 1.497 145 W HN 0.151 nan 8.180 nan 0.000 0.367 146 F N 4.867 124.963 119.950 0.244 0.000 2.421 146 F HA 0.300 4.824 4.527 -0.005 0.000 0.337 146 F C -0.828 175.052 175.800 0.134 0.000 1.105 146 F CA -2.496 55.588 58.000 0.139 0.000 1.049 146 F CB 1.512 40.524 39.000 0.020 0.000 1.139 146 F HN 0.011 nan 8.300 nan 0.000 0.479 147 P HA -0.094 nan 4.420 nan 0.000 0.226 147 P C 1.078 178.491 177.300 0.187 0.000 1.153 147 P CA 0.959 64.191 63.100 0.219 0.000 0.777 147 P CB -0.289 31.521 31.700 0.184 0.000 0.794 148 C N -1.529 117.891 119.300 0.199 0.000 2.673 148 C HA 0.398 4.855 4.460 -0.005 0.000 0.274 148 C C 1.127 176.164 174.990 0.078 0.000 1.276 148 C CA -0.464 58.620 59.018 0.110 0.000 1.701 148 C CB -2.058 25.723 27.740 0.069 0.000 1.836 148 C HN 0.200 nan 8.230 nan 0.000 0.596 149 S N -0.177 115.598 115.700 0.125 0.000 2.509 149 S HA 0.724 5.191 4.470 -0.005 0.000 0.297 149 S C 0.830 175.479 174.600 0.081 0.000 1.118 149 S CA 0.212 58.465 58.200 0.089 0.000 1.074 149 S CB 1.755 65.034 63.200 0.131 0.000 1.038 149 S HN 0.681 nan 8.310 nan 0.000 0.498 150 A N 1.465 124.313 122.820 0.046 0.000 2.067 150 A HA 0.033 4.350 4.320 -0.005 0.000 0.219 150 A C 1.475 179.084 177.584 0.042 0.000 1.158 150 A CA 1.203 53.261 52.037 0.036 0.000 0.661 150 A CB -0.677 18.331 19.000 0.014 0.000 0.801 150 A HN 0.863 nan 8.150 nan 0.000 0.452 151 E N -0.862 119.370 120.200 0.053 0.000 2.479 151 E HA 0.141 4.488 4.350 -0.005 0.000 0.193 151 E C 1.395 178.030 176.600 0.058 0.000 1.049 151 E CA -0.216 56.212 56.400 0.046 0.000 0.870 151 E CB 0.020 29.748 29.700 0.047 0.000 0.944 151 E HN 0.479 nan 8.360 nan 0.000 0.492 152 L N 1.155 122.431 121.223 0.089 0.000 1.989 152 L HA -0.213 4.124 4.340 -0.005 0.000 0.211 152 L C 2.129 179.006 176.870 0.012 0.000 1.071 152 L CA 1.951 56.839 54.840 0.080 0.000 0.749 152 L CB -0.305 41.839 42.059 0.141 0.000 0.890 152 L HN 0.026 nan 8.230 nan 0.000 0.431 153 E N -0.229 120.013 120.200 0.070 0.000 2.085 153 E HA -0.282 4.065 4.350 -0.005 0.000 0.194 153 E C 2.072 178.658 176.600 -0.024 0.000 0.994 153 E CA 1.596 58.030 56.400 0.057 0.000 0.801 153 E CB -0.411 29.346 29.700 0.095 0.000 0.743 153 E HN 0.596 nan 8.360 nan 0.000 0.453 154 N N -0.133 118.555 118.700 -0.021 0.000 2.043 154 N HA -0.168 4.568 4.740 -0.005 0.000 0.193 154 N C 1.591 177.052 175.510 -0.081 0.000 1.037 154 N CA 2.059 55.086 53.050 -0.038 0.000 0.851 154 N CB -0.613 37.861 38.487 -0.020 0.000 1.027 154 N HN 0.243 nan 8.380 nan 0.000 0.422 155 A N 0.418 123.179 122.820 -0.099 0.000 1.940 155 A HA -0.093 4.224 4.320 -0.005 0.000 0.219 155 A C 2.290 179.637 177.584 -0.394 0.000 1.176 155 A CA 1.235 53.155 52.037 -0.196 0.000 0.631 155 A CB -0.803 18.087 19.000 -0.183 0.000 0.814 155 A HN 0.400 nan 8.150 nan 0.000 0.446 156 L N -0.664 120.324 121.223 -0.393 0.000 2.395 156 L HA -0.045 4.292 4.340 -0.005 0.000 0.218 156 L C 2.281 178.997 176.870 -0.256 0.000 1.130 156 L CA 1.535 56.111 54.840 -0.440 0.000 0.826 156 L CB -0.240 41.594 42.059 -0.375 0.000 0.941 156 L HN 0.677 nan 8.230 nan 0.000 0.451 157 T N -7.173 107.285 114.554 -0.161 0.000 2.986 157 T HA 0.036 4.383 4.350 -0.005 0.000 0.264 157 T C 0.865 175.522 174.700 -0.070 0.000 0.964 157 T CA -0.123 61.919 62.100 -0.097 0.000 0.895 157 T CB 0.049 68.881 68.868 -0.059 0.000 1.163 157 T HN -0.024 nan 8.240 nan 0.000 0.517 158 T N 1.979 116.491 114.554 -0.070 0.000 2.903 158 T HA 0.114 4.461 4.350 -0.005 0.000 0.314 158 T C 0.944 175.622 174.700 -0.036 0.000 1.078 158 T CA -0.120 61.953 62.100 -0.045 0.000 1.114 158 T CB 0.737 69.583 68.868 -0.036 0.000 0.987 158 T HN 0.146 nan 8.240 nan 0.000 0.548 159 Q N 1.546 121.331 119.800 -0.026 0.000 2.392 159 Q HA 0.273 4.610 4.340 -0.005 0.000 0.203 159 Q C 0.863 176.856 176.000 -0.011 0.000 0.917 159 Q CA -0.016 55.776 55.803 -0.019 0.000 0.939 159 Q CB -0.035 28.691 28.738 -0.020 0.000 1.063 159 Q HN 0.758 nan 8.270 nan 0.000 0.516 160 A N 0.634 123.449 122.820 -0.009 0.000 2.425 160 A HA 0.161 4.478 4.320 -0.005 0.000 0.242 160 A C 1.221 178.817 177.584 0.019 0.000 1.077 160 A CA -0.157 51.880 52.037 -0.001 0.000 0.781 160 A CB 0.258 19.255 19.000 -0.005 0.000 1.020 160 A HN 0.313 nan 8.150 nan 0.000 0.494 161 L N 0.426 121.664 121.223 0.026 0.000 2.141 161 L HA -0.044 4.293 4.340 -0.005 0.000 0.209 161 L C 0.755 177.677 176.870 0.087 0.000 1.094 161 L CA 1.045 55.920 54.840 0.059 0.000 0.763 161 L CB -0.582 41.505 42.059 0.047 0.000 0.908 161 L HN 0.929 nan 8.230 nan 0.000 0.437 162 C N -2.134 117.204 119.300 0.062 0.000 3.086 162 C HA 0.790 5.247 4.460 -0.005 0.000 0.311 162 C C -0.313 174.706 174.990 0.049 0.000 1.260 162 C CA -1.146 57.921 59.018 0.080 0.000 1.426 162 C CB 1.022 28.811 27.740 0.081 0.000 1.826 162 C HN 0.026 nan 8.230 nan 0.000 0.474 163 V N -1.162 118.791 119.914 0.065 0.000 3.159 163 V HA 0.996 5.112 4.120 -0.005 0.000 0.308 163 V C 0.022 176.137 176.094 0.034 0.000 1.190 163 V CA -0.186 62.131 62.300 0.028 0.000 1.037 163 V CB 1.116 32.953 31.823 0.023 0.000 1.060 163 V HN 2.107 nan 8.190 nan 0.000 0.437 164 A N 1.730 124.538 122.820 -0.020 0.000 2.340 164 A HA 0.892 5.209 4.320 -0.005 0.000 0.268 164 A C 0.407 178.008 177.584 0.028 0.000 1.100 164 A CA 0.313 52.333 52.037 -0.029 0.000 0.803 164 A CB 0.517 19.440 19.000 -0.129 0.000 1.043 164 A HN 2.068 nan 8.150 nan 0.000 0.488 165 T N -0.575 114.019 114.554 0.067 0.000 2.900 165 T HA 0.598 4.945 4.350 -0.005 0.000 0.303 165 T C -1.046 173.688 174.700 0.056 0.000 1.142 165 T CA -1.006 61.150 62.100 0.094 0.000 1.007 165 T CB 1.541 70.531 68.868 0.204 0.000 1.156 165 T HN 0.456 nan 8.240 nan 0.000 0.490 166 N N 3.028 121.742 118.700 0.022 0.000 2.762 166 N HA 0.313 5.050 4.740 -0.005 0.000 0.252 166 N C -2.913 172.540 175.510 -0.095 0.000 1.269 166 N CA -0.980 52.048 53.050 -0.036 0.000 0.799 166 N CB 1.848 40.317 38.487 -0.030 0.000 1.173 166 N HN 0.536 nan 8.380 nan 0.000 0.516 167 P HA 0.025 nan 4.420 nan 0.000 0.266 167 P C 0.965 178.112 177.300 -0.254 0.000 1.195 167 P CA 0.103 62.970 63.100 -0.389 0.000 0.768 167 P CB 0.814 31.848 31.700 -1.110 0.000 0.838 168 T N -2.862 111.591 114.554 -0.169 0.000 3.060 168 T HA 0.010 4.356 4.350 -0.005 0.000 0.249 168 T C 1.083 175.716 174.700 -0.113 0.000 1.079 168 T CA 0.893 62.925 62.100 -0.114 0.000 1.013 168 T CB -0.805 68.029 68.868 -0.056 0.000 0.975 168 T HN 0.492 nan 8.240 nan 0.000 0.518 169 T N -1.361 113.105 114.554 -0.147 0.000 3.084 169 T HA 0.726 5.072 4.350 -0.005 0.000 0.270 169 T C 0.305 174.923 174.700 -0.137 0.000 1.008 169 T CA -0.024 62.019 62.100 -0.096 0.000 0.900 169 T CB 0.243 69.101 68.868 -0.017 0.000 1.084 169 T HN 0.556 nan 8.240 nan 0.000 0.538 170 A N 2.156 124.815 122.820 -0.269 0.000 2.572 170 A HA 0.826 5.142 4.320 -0.005 0.000 0.295 170 A C -3.020 174.392 177.584 -0.287 0.000 1.072 170 A CA -1.785 50.090 52.037 -0.271 0.000 0.691 170 A CB 1.290 20.043 19.000 -0.411 0.000 1.291 170 A HN 0.173 nan 8.150 nan 0.000 0.404 171 P HA 0.441 nan 4.420 nan 0.000 0.274 171 P C -0.963 176.125 177.300 -0.353 0.000 1.237 171 P CA 0.584 63.433 63.100 -0.418 0.000 0.793 171 P CB 0.269 31.573 31.700 -0.659 0.000 0.977 172 H N -2.284 116.772 119.070 -0.023 0.000 4.707 172 H HA -0.097 4.456 4.556 -0.005 0.000 0.283 172 H C 0.674 176.020 175.328 0.029 0.000 0.601 172 H CA 0.644 56.710 56.048 0.030 0.000 0.759 172 H CB -1.535 28.267 29.762 0.066 0.000 0.991 172 H HN 0.847 nan 8.280 nan 0.000 0.317 173 G N 2.491 111.410 108.800 0.197 0.000 2.559 173 G HA2 0.308 4.265 3.960 -0.005 0.000 0.235 173 G HA3 0.308 4.265 3.960 -0.005 0.000 0.235 173 G C 0.129 175.163 174.900 0.223 0.000 1.266 173 G CA -0.412 44.776 45.100 0.146 0.000 0.847 173 G HN 0.471 nan 8.290 nan 0.000 0.583 174 R N 0.157 120.756 120.500 0.165 0.000 2.744 174 R HA 0.491 4.828 4.340 -0.005 0.000 0.279 174 R C -1.219 175.194 176.300 0.189 0.000 0.977 174 R CA -1.106 55.128 56.100 0.224 0.000 0.906 174 R CB 2.015 32.454 30.300 0.231 0.000 1.197 174 R HN 0.473 nan 8.270 nan 0.000 0.463 175 I N -0.004 120.721 120.570 0.260 0.000 2.433 175 I HA 0.394 4.561 4.170 -0.005 0.000 0.292 175 I C -0.576 175.662 176.117 0.202 0.000 1.001 175 I CA 0.128 61.549 61.300 0.203 0.000 1.119 175 I CB 2.031 40.198 38.000 0.278 0.000 1.289 175 I HN 0.530 nan 8.210 nan 0.000 0.438 176 T N 7.087 121.755 114.554 0.190 0.000 2.893 176 T HA 0.555 4.902 4.350 -0.005 0.000 0.291 176 T C -0.435 174.394 174.700 0.215 0.000 1.028 176 T CA -0.697 61.531 62.100 0.214 0.000 0.995 176 T CB 0.750 69.806 68.868 0.313 0.000 1.051 176 T HN 0.470 nan 8.240 nan 0.000 0.470 177 L N 3.686 125.029 121.223 0.201 0.000 2.461 177 L HA 0.293 4.629 4.340 -0.005 0.000 0.272 177 L C 1.274 178.395 176.870 0.418 0.000 1.197 177 L CA -0.484 54.499 54.840 0.239 0.000 0.836 177 L CB 0.686 42.857 42.059 0.187 0.000 1.105 177 L HN 0.803 nan 8.230 nan 0.000 0.477 178 S N 1.424 117.309 115.700 0.308 0.000 2.614 178 S HA 0.113 4.580 4.470 -0.005 0.000 0.265 178 S C 0.822 175.590 174.600 0.280 0.000 1.303 178 S CA -0.690 57.645 58.200 0.225 0.000 1.000 178 S CB 1.482 64.727 63.200 0.074 0.000 0.935 178 S HN 0.714 nan 8.310 nan 0.000 0.551 179 K N 0.788 121.126 120.400 -0.103 0.000 2.097 179 K HA -0.157 4.160 4.320 -0.005 0.000 0.206 179 K C 2.215 178.843 176.600 0.046 0.000 1.049 179 K CA 1.769 57.963 56.287 -0.156 0.000 0.933 179 K CB -0.636 31.498 32.500 -0.611 0.000 0.717 179 K HN 0.781 nan 8.250 nan 0.000 0.442 180 S N 0.307 116.009 115.700 0.004 0.000 2.382 180 S HA -0.109 4.358 4.470 -0.005 0.000 0.228 180 S C 2.213 176.858 174.600 0.076 0.000 1.027 180 S CA 0.891 59.106 58.200 0.025 0.000 0.991 180 S CB -0.420 62.776 63.200 -0.007 0.000 0.823 180 S HN 0.411 nan 8.310 nan 0.000 0.469 181 A N 2.264 125.163 122.820 0.132 0.000 1.873 181 A HA 0.099 4.416 4.320 -0.005 0.000 0.215 181 A C 2.274 180.062 177.584 0.340 0.000 1.186 181 A CA 1.393 53.548 52.037 0.196 0.000 0.616 181 A CB -0.705 18.463 19.000 0.280 0.000 0.823 181 A HN 0.494 nan 8.150 nan 0.000 0.442 182 I N -0.000 120.796 120.570 0.377 0.000 2.226 182 I HA -0.180 3.986 4.170 -0.005 0.000 0.245 182 I C 2.258 178.553 176.117 0.296 0.000 1.100 182 I CA 1.278 62.804 61.300 0.377 0.000 1.374 182 I CB -1.105 37.137 38.000 0.403 0.000 1.057 182 I HN 0.288 nan 8.210 nan 0.000 0.413 183 L N 0.242 121.602 121.223 0.229 0.000 2.478 183 L HA -0.074 4.263 4.340 -0.005 0.000 0.223 183 L C 0.822 177.755 176.870 0.104 0.000 1.140 183 L CA 0.256 55.186 54.840 0.151 0.000 0.842 183 L CB -0.547 41.580 42.059 0.113 0.000 0.953 183 L HN 0.204 nan 8.230 nan 0.000 0.452 184 N N 0.839 119.592 118.700 0.088 0.000 3.124 184 N HA 0.093 4.830 4.740 -0.005 0.000 0.284 184 N C -1.160 174.362 175.510 0.020 0.000 1.209 184 N CA 0.185 53.240 53.050 0.009 0.000 1.149 184 N CB 0.174 38.618 38.487 -0.071 0.000 1.434 184 N HN -0.044 nan 8.380 nan 0.000 0.529 185 S N 0.435 116.186 115.700 0.085 0.000 2.550 185 S HA 0.362 4.829 4.470 -0.005 0.000 0.270 185 S C 0.752 175.404 174.600 0.087 0.000 1.145 185 S CA -0.773 57.514 58.200 0.145 0.000 0.852 185 S CB 1.858 65.196 63.200 0.230 0.000 1.119 185 S HN 0.424 nan 8.310 nan 0.000 0.465 186 R N 0.353 120.905 120.500 0.086 0.000 2.200 186 R HA 0.162 4.498 4.340 -0.005 0.000 0.208 186 R C 0.094 176.405 176.300 0.019 0.000 1.033 186 R CA 0.569 56.699 56.100 0.049 0.000 1.000 186 R CB 0.141 30.472 30.300 0.052 0.000 0.906 186 R HN 0.546 nan 8.270 nan 0.000 0.462 187 Q N 0.304 120.108 119.800 0.006 0.000 2.378 187 Q HA 0.343 4.680 4.340 -0.005 0.000 0.262 187 Q C -1.901 174.014 176.000 -0.141 0.000 0.978 187 Q CA -0.178 55.561 55.803 -0.107 0.000 0.918 187 Q CB 1.360 30.010 28.738 -0.147 0.000 1.415 187 Q HN 0.045 nan 8.270 nan 0.000 0.409 188 I N 3.886 124.332 120.570 -0.206 0.000 2.530 188 I HA 0.479 4.646 4.170 -0.005 0.000 0.297 188 I C -1.000 174.914 176.117 -0.337 0.000 1.011 188 I CA -1.042 60.166 61.300 -0.154 0.000 1.107 188 I CB 1.405 39.393 38.000 -0.020 0.000 1.285 188 I HN 0.631 nan 8.210 nan 0.000 0.436 189 Y N 5.499 125.816 120.300 0.029 0.000 2.364 189 Y HA 0.510 5.056 4.550 -0.006 0.000 0.340 189 Y C -0.469 175.449 175.900 0.031 0.000 0.975 189 Y CA -0.828 57.277 58.100 0.008 0.000 1.089 189 Y CB 1.786 40.160 38.460 -0.143 0.000 1.192 189 Y HN 0.311 nan 8.280 nan 0.000 0.454 190 L N 4.517 125.876 121.223 0.226 0.000 2.280 190 L HA 0.388 4.725 4.340 -0.005 0.000 0.287 190 L C -0.893 176.112 176.870 0.226 0.000 1.023 190 L CA -0.411 54.530 54.840 0.169 0.000 0.819 190 L CB 0.480 42.615 42.059 0.127 0.000 1.212 190 L HN 0.738 nan 8.230 nan 0.000 0.420 191 H N 6.198 125.297 119.070 0.049 0.000 2.597 191 H HA 0.566 5.118 4.556 -0.006 0.000 0.303 191 H C -1.430 173.916 175.328 0.031 0.000 1.057 191 H CA -0.819 55.244 56.048 0.024 0.000 1.261 191 H CB 0.744 30.461 29.762 -0.075 0.000 1.397 191 H HN 0.608 nan 8.280 nan 0.000 0.461 192 L N 5.591 126.991 121.223 0.295 0.000 2.362 192 L HA 0.535 4.872 4.340 -0.005 0.000 0.271 192 L C -0.922 176.058 176.870 0.183 0.000 1.002 192 L CA -1.177 53.791 54.840 0.214 0.000 0.818 192 L CB 2.264 44.532 42.059 0.348 0.000 1.298 192 L HN 0.372 nan 8.230 nan 0.000 0.420 193 V N 0.968 120.918 119.914 0.060 0.000 2.709 193 V HA 0.928 5.045 4.120 -0.005 0.000 0.308 193 V C 0.170 176.298 176.094 0.057 0.000 1.062 193 V CA -0.314 61.933 62.300 -0.088 0.000 0.901 193 V CB 1.556 33.293 31.823 -0.143 0.000 1.003 193 V HN 1.027 nan 8.190 nan 0.000 0.425 194 G N 3.257 112.079 108.800 0.037 0.000 2.663 194 G HA2 0.008 3.965 3.960 -0.005 0.000 0.686 194 G HA3 0.008 3.965 3.960 -0.005 0.000 0.686 194 G C 0.323 175.520 174.900 0.495 0.000 1.246 194 G CA 0.316 45.534 45.100 0.198 0.000 0.795 194 G HN 1.188 nan 8.290 nan 0.000 0.627 195 E N -0.133 120.286 120.200 0.365 0.000 2.110 195 E HA -0.211 4.135 4.350 -0.005 0.000 0.193 195 E C 2.382 179.111 176.600 0.214 0.000 0.988 195 E CA 1.898 58.499 56.400 0.334 0.000 0.804 195 E CB -0.674 29.157 29.700 0.217 0.000 0.745 195 E HN 1.000 nan 8.360 nan 0.000 0.458 196 Q N 0.552 120.454 119.800 0.171 0.000 2.050 196 Q HA -0.217 4.120 4.340 -0.005 0.000 0.202 196 Q C 2.325 178.406 176.000 0.135 0.000 0.980 196 Q CA 1.797 57.673 55.803 0.123 0.000 0.840 196 Q CB -0.104 28.692 28.738 0.096 0.000 0.898 196 Q HN 0.220 nan 8.270 nan 0.000 0.424 197 K N 0.458 120.969 120.400 0.185 0.000 2.097 197 K HA -0.157 4.159 4.320 -0.005 0.000 0.206 197 K C 2.085 178.795 176.600 0.183 0.000 1.049 197 K CA 0.749 57.151 56.287 0.191 0.000 0.933 197 K CB -0.539 32.100 32.500 0.233 0.000 0.717 197 K HN 0.262 nan 8.250 nan 0.000 0.442 198 L N 1.308 122.627 121.223 0.159 0.000 2.046 198 L HA -0.122 4.214 4.340 -0.005 0.000 0.208 198 L C 2.031 178.891 176.870 -0.016 0.000 1.077 198 L CA 1.683 56.457 54.840 -0.111 0.000 0.747 198 L CB -0.581 41.169 42.059 -0.516 0.000 0.896 198 L HN 0.003 nan 8.230 nan 0.000 0.432 199 S N -1.103 114.606 115.700 0.014 0.000 2.368 199 S HA -0.152 4.315 4.470 -0.005 0.000 0.225 199 S C 1.940 176.549 174.600 0.015 0.000 1.030 199 S CA 1.423 59.623 58.200 0.001 0.000 0.999 199 S CB -0.430 62.782 63.200 0.020 0.000 0.844 199 S HN 0.355 nan 8.310 nan 0.000 0.459 200 V N 0.780 120.728 119.914 0.057 0.000 2.343 200 V HA -0.180 3.937 4.120 -0.005 0.000 0.247 200 V C 1.968 178.105 176.094 0.071 0.000 1.051 200 V CA 1.810 64.147 62.300 0.060 0.000 1.036 200 V CB -0.830 31.040 31.823 0.077 0.000 0.654 200 V HN 0.570 nan 8.190 nan 0.000 0.451 201 Y N 1.556 121.847 120.300 -0.015 0.000 2.128 201 Y HA -0.222 4.325 4.550 -0.006 0.000 0.284 201 Y C 2.726 178.594 175.900 -0.055 0.000 1.154 201 Y CA 1.678 59.767 58.100 -0.018 0.000 1.149 201 Y CB -0.252 38.206 38.460 -0.003 0.000 0.976 201 Y HN 0.036 nan 8.280 nan 0.000 0.505 202 R N 0.494 120.859 120.500 -0.224 0.000 2.081 202 R HA -0.219 4.117 4.340 -0.005 0.000 0.235 202 R C 2.313 178.479 176.300 -0.224 0.000 1.131 202 R CA 1.745 57.659 56.100 -0.311 0.000 0.960 202 R CB -1.025 29.161 30.300 -0.190 0.000 0.856 202 R HN 0.594 nan 8.270 nan 0.000 0.436 203 Q N 0.265 119.990 119.800 -0.125 0.000 2.096 203 Q HA -0.114 4.223 4.340 -0.005 0.000 0.204 203 Q C 1.919 177.865 176.000 -0.090 0.000 0.982 203 Q CA 1.777 57.531 55.803 -0.081 0.000 0.850 203 Q CB -0.059 28.660 28.738 -0.031 0.000 0.901 203 Q HN 0.339 nan 8.270 nan 0.000 0.422 204 A N 0.716 123.474 122.820 -0.104 0.000 1.933 204 A HA -0.147 4.169 4.320 -0.005 0.000 0.218 204 A C 1.964 179.468 177.584 -0.133 0.000 1.175 204 A CA 1.166 53.152 52.037 -0.085 0.000 0.628 204 A CB -0.640 18.336 19.000 -0.040 0.000 0.814 204 A HN 0.466 nan 8.150 nan 0.000 0.444 205 L N -0.623 120.450 121.223 -0.250 0.000 2.456 205 L HA -0.125 4.211 4.340 -0.005 0.000 0.224 205 L C 2.149 178.938 176.870 -0.136 0.000 1.148 205 L CA 0.810 55.516 54.840 -0.223 0.000 0.825 205 L CB -0.530 41.324 42.059 -0.341 0.000 0.937 205 L HN 0.472 nan 8.230 nan 0.000 0.450 206 E N 0.006 120.138 120.200 -0.113 0.000 2.265 206 E HA -0.090 4.257 4.350 -0.005 0.000 0.196 206 E C 0.709 177.280 176.600 -0.048 0.000 0.996 206 E CA 0.909 57.264 56.400 -0.075 0.000 0.832 206 E CB 0.176 29.839 29.700 -0.062 0.000 0.756 206 E HN 0.519 nan 8.360 nan 0.000 0.491 207 S N 0.005 115.682 115.700 -0.040 0.000 2.596 207 S HA 0.165 4.632 4.470 -0.005 0.000 0.270 207 S C -0.879 173.714 174.600 -0.012 0.000 1.155 207 S CA -0.893 57.296 58.200 -0.019 0.000 0.827 207 S CB 1.446 64.643 63.200 -0.006 0.000 1.130 207 S HN 0.030 nan 8.310 nan 0.000 0.467 208 D N -0.397 120.002 120.400 -0.001 0.000 2.460 208 D HA 0.142 4.779 4.640 -0.005 0.000 0.229 208 D C -0.231 176.078 176.300 0.015 0.000 1.170 208 D CA -0.217 53.786 54.000 0.006 0.000 0.827 208 D CB -0.227 40.576 40.800 0.005 0.000 0.973 208 D HN 0.490 nan 8.370 nan 0.000 0.496 209 D N 0.809 121.224 120.400 0.024 0.000 2.416 209 D HA -0.012 4.625 4.640 -0.005 0.000 0.240 209 D C 1.110 177.431 176.300 0.036 0.000 1.250 209 D CA -0.294 53.736 54.000 0.050 0.000 0.967 209 D CB 1.044 41.879 40.800 0.058 0.000 1.059 209 D HN -0.129 nan 8.370 nan 0.000 0.512 210 V N 3.650 123.555 119.914 -0.015 0.000 2.970 210 V HA -0.172 3.945 4.120 -0.005 0.000 0.260 210 V C 1.530 177.524 176.094 -0.167 0.000 1.100 210 V CA 1.274 63.514 62.300 -0.100 0.000 1.122 210 V CB -0.737 30.971 31.823 -0.191 0.000 0.721 210 V HN 0.611 nan 8.190 nan 0.000 0.483 211 H N 0.037 119.129 119.070 0.037 0.000 2.470 211 H HA 0.332 4.885 4.556 -0.005 0.000 0.289 211 H C 1.487 176.851 175.328 0.060 0.000 1.033 211 H CA 0.665 56.739 56.048 0.044 0.000 1.331 211 H CB -0.059 29.719 29.762 0.027 0.000 1.414 211 H HN 0.520 nan 8.280 nan 0.000 0.545 215 I N 1.266 121.924 120.570 0.146 0.000 2.315 215 I HA -0.203 3.964 4.170 -0.005 0.000 0.251 215 I C 1.912 178.110 176.117 0.136 0.000 1.125 215 I CA 1.758 63.126 61.300 0.112 0.000 1.392 215 I CB 0.027 38.058 38.000 0.052 0.000 1.065 215 I HN 0.022 nan 8.210 nan 0.000 0.424 216 R N 0.330 120.892 120.500 0.104 0.000 2.159 216 R HA -0.113 4.224 4.340 -0.005 0.000 0.237 216 R C 2.271 178.622 176.300 0.086 0.000 1.131 216 R CA 1.161 57.306 56.100 0.076 0.000 0.982 216 R CB -0.629 29.694 30.300 0.038 0.000 0.868 216 R HN 0.493 nan 8.270 nan 0.000 0.453 217 A N 0.492 123.383 122.820 0.119 0.000 2.019 217 A HA -0.098 4.219 4.320 -0.005 0.000 0.219 217 A C 2.219 179.895 177.584 0.153 0.000 1.164 217 A CA 1.256 53.353 52.037 0.101 0.000 0.644 217 A CB -0.170 18.856 19.000 0.043 0.000 0.805 217 A HN 0.130 nan 8.150 nan 0.000 0.449 218 V N -0.372 119.671 119.914 0.214 0.000 2.446 218 V HA -0.100 4.017 4.120 -0.005 0.000 0.244 218 V C 2.398 178.567 176.094 0.126 0.000 1.039 218 V CA 1.420 63.827 62.300 0.179 0.000 1.045 218 V CB -0.507 31.420 31.823 0.172 0.000 0.681 218 V HN 0.552 nan 8.190 nan 0.000 0.459 219 L N 0.195 121.492 121.223 0.122 0.000 2.217 219 L HA 0.005 4.342 4.340 -0.005 0.000 0.211 219 L C 2.497 179.414 176.870 0.077 0.000 1.107 219 L CA 1.301 56.209 54.840 0.112 0.000 0.783 219 L CB -0.600 41.529 42.059 0.118 0.000 0.919 219 L HN 0.349 nan 8.230 nan 0.000 0.442 220 A N -0.256 122.600 122.820 0.061 0.000 2.132 220 A HA -0.013 4.304 4.320 -0.005 0.000 0.213 220 A C 1.033 178.640 177.584 0.037 0.000 1.154 220 A CA 0.058 52.118 52.037 0.038 0.000 0.753 220 A CB -0.225 18.791 19.000 0.026 0.000 0.826 220 A HN 0.455 nan 8.150 nan 0.000 0.469 221 Q N -1.037 118.791 119.800 0.047 0.000 2.312 221 Q HA 0.507 4.844 4.340 -0.005 0.000 0.236 221 Q C 0.100 176.124 176.000 0.041 0.000 0.965 221 Q CA -0.283 55.544 55.803 0.040 0.000 0.894 221 Q CB 0.637 29.402 28.738 0.044 0.000 1.225 221 Q HN 0.103 nan 8.270 nan 0.000 0.478 222 R N 1.001 121.521 120.500 0.032 0.000 2.476 222 R HA 0.159 4.496 4.340 -0.005 0.000 0.276 222 R C 0.642 176.958 176.300 0.027 0.000 0.941 222 R CA 0.211 56.328 56.100 0.030 0.000 1.088 222 R CB 0.180 30.494 30.300 0.023 0.000 1.216 222 R HN 0.873 nan 8.270 nan 0.000 0.533 223 K N 0.526 120.943 120.400 0.028 0.000 2.334 223 K HA 0.105 4.422 4.320 -0.005 0.000 0.195 223 K C -0.376 176.240 176.600 0.027 0.000 1.045 223 K CA 0.807 57.109 56.287 0.024 0.000 1.004 223 K CB 0.669 33.181 32.500 0.021 0.000 0.837 223 K HN -0.156 nan 8.250 nan 0.000 0.510 224 T N 3.454 118.028 114.554 0.033 0.000 2.809 224 T HA 0.348 4.695 4.350 -0.005 0.000 0.284 224 T C -2.800 171.915 174.700 0.024 0.000 0.992 224 T CA -1.744 60.375 62.100 0.032 0.000 0.957 224 T CB 1.862 70.759 68.868 0.048 0.000 0.942 224 T HN -0.039 nan 8.240 nan 0.000 0.439 225 P HA 0.214 nan 4.420 nan 0.000 0.265 225 P C -0.997 176.285 177.300 -0.030 0.000 1.193 225 P CA -0.240 62.857 63.100 -0.005 0.000 0.765 225 P CB 0.468 32.155 31.700 -0.022 0.000 0.823 226 V N 4.052 123.966 119.914 0.001 0.000 2.483 226 V HA 0.293 4.410 4.120 -0.005 0.000 0.297 226 V C -0.546 175.579 176.094 0.052 0.000 1.027 226 V CA -0.418 61.887 62.300 0.008 0.000 0.855 226 V CB 1.967 33.831 31.823 0.069 0.000 0.995 226 V HN 0.396 nan 8.190 nan 0.000 0.424 227 D N 3.176 123.606 120.400 0.051 0.000 2.344 227 D HA 0.516 5.152 4.640 -0.005 0.000 0.239 227 D C -0.462 176.047 176.300 0.348 0.000 1.064 227 D CA -0.147 53.984 54.000 0.219 0.000 0.829 227 D CB 2.204 43.240 40.800 0.393 0.000 1.129 227 D HN 0.269 nan 8.370 nan 0.000 0.506 228 V N 3.405 123.462 119.914 0.238 0.000 2.383 228 V HA 0.340 4.457 4.120 -0.005 0.000 0.275 228 V C -0.424 175.724 176.094 0.089 0.000 1.036 228 V CA -0.546 61.857 62.300 0.171 0.000 0.889 228 V CB 0.186 32.015 31.823 0.010 0.000 0.985 228 V HN 0.364 nan 8.190 nan 0.000 0.459 229 F N 4.348 124.299 119.950 0.002 0.000 2.427 229 F HA 0.599 5.123 4.527 -0.005 0.000 0.346 229 F C -0.230 175.636 175.800 0.111 0.000 1.120 229 F CA -0.804 57.221 58.000 0.041 0.000 1.033 229 F CB 1.472 40.461 39.000 -0.019 0.000 1.126 229 F HN 0.615 nan 8.300 nan 0.000 0.462 230 W N 3.413 124.706 121.300 -0.011 0.000 3.127 230 W HA 0.650 5.307 4.660 -0.006 0.000 0.330 230 W C -1.475 175.129 176.519 0.140 0.000 1.187 230 W CA -0.722 56.648 57.345 0.042 0.000 1.198 230 W CB 1.997 31.451 29.460 -0.009 0.000 1.408 230 W HN 0.411 nan 8.180 nan 0.000 0.529 231 S N 3.178 118.313 115.700 -0.943 0.000 2.564 231 S HA 0.802 5.268 4.470 -0.005 0.000 0.274 231 S C -0.315 173.250 174.600 -1.725 0.000 1.124 231 S CA -0.208 57.300 58.200 -1.152 0.000 0.869 231 S CB 1.085 64.033 63.200 -0.420 0.000 1.105 231 S HN 1.005 nan 8.310 nan 0.000 0.472 232 A N 0.000 122.015 122.820 -1.342 0.000 2.254 232 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 232 A CA 0.000 51.706 52.037 -0.552 0.000 0.836 232 A CB 0.000 18.924 19.000 -0.126 0.000 0.831 232 A HN 0.000 nan 8.150 nan 0.000 0.486