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 1a1r_1_B DATA FIRST_RESID 28 DATA SEQUENCE PITAYAQQTR GLLGCIITSL TGRDKNQVEG EVQIVSTATQ TFLATCINGV DATA SEQUENCE CWTVYHGAGT RTIASPKGPV IQMYTNVDQD LVGWPAPQGS RSLTPCTCGS DATA SEQUENCE SDLYLVTRHA DVIPVRRRGD SRGSLLSPRP ISYLKGSSGG PLLCPTGHAV DATA SEQUENCE GLFRAAVCTR GVAKAVDFIP VENLETTMR 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 28 P HA 0.000 nan 4.420 nan 0.000 0.216 28 P C 0.000 177.242 177.300 -0.097 0.000 1.155 28 P CA 0.000 63.044 63.100 -0.092 0.000 0.800 28 P CB 0.000 31.649 31.700 -0.085 0.000 0.726 29 I N 1.500 121.974 120.570 -0.161 0.000 2.517 29 I HA 0.024 nan 4.170 nan 0.000 0.285 29 I C -0.141 175.924 176.117 -0.086 0.000 1.106 29 I CA 0.345 61.568 61.300 -0.129 0.000 1.402 29 I CB 0.236 38.122 38.000 -0.190 0.000 1.399 29 I HN 0.027 8.089 8.210 -0.247 0.000 0.535 30 T N 2.361 116.890 114.554 -0.041 0.000 2.900 30 T HA 0.354 nan 4.350 nan 0.000 0.295 30 T C -1.764 172.940 174.700 0.006 0.000 1.044 30 T CA -0.984 61.113 62.100 -0.005 0.000 0.995 30 T CB 1.870 70.750 68.868 0.020 0.000 1.072 30 T HN 0.035 8.253 8.240 -0.037 0.000 0.473 31 A N 3.421 126.260 122.820 0.032 0.000 2.572 31 A HA 0.444 nan 4.320 nan 0.000 0.295 31 A C -2.241 175.401 177.584 0.096 0.000 1.072 31 A CA 0.336 52.373 52.037 0.001 0.000 0.691 31 A CB 2.053 21.038 19.000 -0.025 0.000 1.291 31 A HN 0.250 8.431 8.150 0.051 0.000 0.404 32 Y N -1.641 118.666 120.300 0.012 0.000 2.534 32 Y HA 0.304 nan 4.550 nan 0.000 0.345 32 Y C -2.018 173.891 175.900 0.015 0.000 1.031 32 Y CA -2.099 56.010 58.100 0.015 0.000 1.022 32 Y CB 0.902 39.367 38.460 0.009 0.000 1.292 32 Y HN -0.052 8.029 8.280 -0.332 0.000 0.459 33 A N 1.659 124.624 122.820 0.241 0.000 2.311 33 A HA 0.301 nan 4.320 nan 0.000 0.334 33 A C -1.033 176.675 177.584 0.206 0.000 1.139 33 A CA -0.363 51.758 52.037 0.140 0.000 0.830 33 A CB 1.054 20.109 19.000 0.092 0.000 1.234 33 A HN 0.130 8.438 8.150 0.263 0.000 0.483 34 Q N -0.867 119.009 119.800 0.126 0.000 2.284 34 Q HA 0.095 nan 4.340 nan 0.000 0.269 34 Q C -1.883 174.148 176.000 0.051 0.000 1.026 34 Q CA -0.459 55.410 55.803 0.110 0.000 0.831 34 Q CB 2.975 31.801 28.738 0.147 0.000 1.322 34 Q HN 0.213 8.525 8.270 0.070 0.000 0.419 35 Q N 2.689 122.511 119.800 0.037 0.000 2.256 35 Q HA 0.143 nan 4.340 nan 0.000 0.254 35 Q C -0.024 175.981 176.000 0.007 0.000 0.916 35 Q CA 0.261 56.072 55.803 0.015 0.000 0.932 35 Q CB 0.675 29.422 28.738 0.015 0.000 1.207 35 Q HN 0.161 8.456 8.270 0.042 0.000 0.426 36 T N 1.170 115.720 114.554 -0.007 0.000 2.990 36 T HA 0.249 nan 4.350 nan 0.000 0.249 36 T C -0.149 174.540 174.700 -0.018 0.000 1.039 36 T CA 0.144 62.236 62.100 -0.012 0.000 1.036 36 T CB 0.525 69.380 68.868 -0.021 0.000 0.994 36 T HN 0.364 8.594 8.240 -0.016 0.000 0.489 37 R N -1.870 118.617 120.500 -0.022 0.000 2.710 37 R HA 0.671 nan 4.340 nan 0.000 0.270 37 R C -1.765 174.524 176.300 -0.019 0.000 1.021 37 R CA -1.050 55.036 56.100 -0.023 0.000 0.889 37 R CB 1.607 31.888 30.300 -0.032 0.000 1.243 37 R HN -0.131 8.125 8.270 -0.023 0.000 0.464 38 G N -0.373 108.418 108.800 -0.016 0.000 2.613 38 G HA2 0.179 nan 3.960 nan 0.000 0.303 38 G HA3 0.179 nan 3.960 nan 0.000 0.303 38 G C -0.176 174.717 174.900 -0.012 0.000 1.312 38 G CA -1.819 43.275 45.100 -0.011 0.000 1.036 38 G HN 0.006 8.286 8.290 -0.016 0.000 0.513 39 L N -0.017 121.202 121.223 -0.006 0.000 1.978 39 L HA -0.382 nan 4.340 nan 0.000 0.218 39 L C 1.989 178.855 176.870 -0.007 0.000 1.075 39 L CA 3.085 57.922 54.840 -0.004 0.000 0.767 39 L CB 0.020 42.080 42.059 0.002 0.000 0.890 39 L HN 0.191 8.419 8.230 -0.003 0.000 0.434 40 L N -1.704 119.515 121.223 -0.006 0.000 2.017 40 L HA -0.125 nan 4.340 nan 0.000 0.208 40 L C 1.742 178.605 176.870 -0.012 0.000 1.073 40 L CA 3.046 57.882 54.840 -0.007 0.000 0.745 40 L CB -1.305 40.751 42.059 -0.006 0.000 0.894 40 L HN -0.134 8.093 8.230 -0.005 0.000 0.432 41 G N -2.247 106.544 108.800 -0.015 0.000 2.408 41 G HA2 -0.323 nan 3.960 nan 0.000 0.217 41 G HA3 -0.323 nan 3.960 nan 0.000 0.217 41 G C 1.189 176.073 174.900 -0.026 0.000 1.150 41 G CA 2.087 47.175 45.100 -0.020 0.000 0.776 41 G HN 0.132 8.414 8.290 -0.013 0.000 0.542 42 C N 2.764 122.048 119.300 -0.027 0.000 2.432 42 C HA -0.293 nan 4.460 nan 0.000 0.277 42 C C 1.909 176.881 174.990 -0.029 0.000 1.249 42 C CA 3.023 62.020 59.018 -0.035 0.000 1.725 42 C CB -1.362 26.358 27.740 -0.034 0.000 2.028 42 C HN 0.174 8.379 8.230 -0.023 0.012 0.477 43 I N 0.588 121.147 120.570 -0.018 0.000 2.127 43 I HA -0.647 nan 4.170 nan 0.000 0.241 43 I C 1.831 177.939 176.117 -0.015 0.000 1.075 43 I CA 4.460 65.753 61.300 -0.012 0.000 1.334 43 I CB -0.134 37.863 38.000 -0.006 0.000 1.040 43 I HN -0.280 7.921 8.210 -0.015 0.000 0.405 44 I N -0.893 119.667 120.570 -0.017 0.000 2.127 44 I HA -0.647 nan 4.170 nan 0.000 0.241 44 I C 1.900 178.002 176.117 -0.024 0.000 1.075 44 I CA 4.739 66.028 61.300 -0.017 0.000 1.334 44 I CB -0.470 37.520 38.000 -0.017 0.000 1.040 44 I HN -0.130 8.071 8.210 -0.016 0.000 0.405 45 T N 1.701 116.236 114.554 -0.031 0.000 2.833 45 T HA -0.319 nan 4.350 nan 0.000 0.269 45 T C 2.400 177.072 174.700 -0.046 0.000 1.054 45 T CA 4.809 66.884 62.100 -0.042 0.000 1.135 45 T CB -0.798 68.039 68.868 -0.053 0.000 0.869 45 T HN 0.102 8.324 8.240 -0.031 0.000 0.466 46 S N 2.376 118.052 115.700 -0.039 0.000 2.368 46 S HA -0.221 nan 4.470 nan 0.000 0.224 46 S C 1.252 175.837 174.600 -0.024 0.000 1.029 46 S CA 3.180 61.359 58.200 -0.035 0.000 0.988 46 S CB -0.149 63.038 63.200 -0.022 0.000 0.838 46 S HN -0.053 8.115 8.310 -0.034 0.122 0.462 47 L N -2.020 119.192 121.223 -0.018 0.000 2.095 47 L HA -0.136 nan 4.340 nan 0.000 0.204 47 L C 2.305 179.165 176.870 -0.016 0.000 1.080 47 L CA 1.806 56.639 54.840 -0.013 0.000 0.759 47 L CB 0.197 42.251 42.059 -0.008 0.000 0.914 47 L HN -0.576 7.556 8.230 -0.019 0.087 0.439 48 T N -6.092 108.450 114.554 -0.021 0.000 2.821 48 T HA -0.059 nan 4.350 nan 0.000 0.267 48 T C 1.672 176.355 174.700 -0.028 0.000 1.046 48 T CA 0.921 63.008 62.100 -0.022 0.000 1.139 48 T CB 0.533 69.386 68.868 -0.024 0.000 0.871 48 T HN 0.072 8.299 8.240 -0.023 0.000 0.454 49 G N 3.368 112.145 108.800 -0.038 0.000 2.143 49 G HA2 -0.469 nan 3.960 nan 0.000 0.249 49 G HA3 -0.469 nan 3.960 nan 0.000 0.249 49 G C -2.003 172.862 174.900 -0.059 0.000 0.981 49 G CA -0.154 44.915 45.100 -0.051 0.000 0.665 49 G HN 0.267 8.422 8.290 -0.040 0.111 0.528 50 R N -0.335 120.134 120.500 -0.052 0.000 2.437 50 R HA 0.314 nan 4.340 nan 0.000 0.310 50 R C -2.747 173.519 176.300 -0.056 0.000 0.955 50 R CA -1.081 54.988 56.100 -0.051 0.000 0.851 50 R CB 2.175 32.452 30.300 -0.038 0.000 1.161 50 R HN -0.698 7.506 8.270 -0.046 0.038 0.446 51 D N 5.514 125.875 120.400 -0.065 0.000 2.473 51 D HA 0.147 nan 4.640 nan 0.000 0.253 51 D C -0.570 175.696 176.300 -0.056 0.000 1.233 51 D CA -1.155 52.806 54.000 -0.066 0.000 0.908 51 D CB 1.436 42.183 40.800 -0.088 0.000 1.170 51 D HN 0.468 8.645 8.370 -0.068 0.152 0.558 52 K N 2.136 122.509 120.400 -0.044 0.000 2.426 52 K HA 0.015 nan 4.320 nan 0.000 0.193 52 K C 0.666 177.245 176.600 -0.035 0.000 1.028 52 K CA -0.672 55.593 56.287 -0.037 0.000 1.047 52 K CB -0.357 32.126 32.500 -0.029 0.000 0.821 52 K HN 0.261 8.486 8.250 -0.042 0.000 0.513 53 N N 1.499 120.176 118.700 -0.039 0.000 2.416 53 N HA -0.108 nan 4.740 nan 0.000 0.246 53 N C -0.871 174.619 175.510 -0.034 0.000 1.260 53 N CA 0.696 53.725 53.050 -0.034 0.000 0.897 53 N CB 0.103 38.567 38.487 -0.038 0.000 1.110 53 N HN -0.691 7.848 8.380 -0.044 -0.185 0.439 54 Q N 0.371 120.155 119.800 -0.026 0.000 2.299 54 Q HA 0.135 nan 4.340 nan 0.000 0.246 54 Q C -0.429 175.556 176.000 -0.025 0.000 0.935 54 Q CA -0.460 55.330 55.803 -0.023 0.000 0.887 54 Q CB 1.199 29.929 28.738 -0.014 0.000 1.223 54 Q HN -0.007 8.251 8.270 -0.021 0.000 0.439 55 V N 1.531 121.430 119.914 -0.026 0.000 2.630 55 V HA 0.316 nan 4.120 nan 0.000 0.305 55 V C -0.959 175.123 176.094 -0.019 0.000 1.046 55 V CA -0.695 61.587 62.300 -0.029 0.000 0.934 55 V CB 0.962 32.763 31.823 -0.037 0.000 1.003 55 V HN 0.424 8.599 8.190 -0.024 0.000 0.451 56 E N 3.396 123.584 120.200 -0.020 0.000 2.430 56 E HA 0.355 nan 4.350 nan 0.000 0.279 56 E C -1.416 175.163 176.600 -0.035 0.000 1.003 56 E CA -1.076 55.313 56.400 -0.017 0.000 0.801 56 E CB 4.307 34.007 29.700 -0.001 0.000 1.313 56 E HN 0.454 8.798 8.360 -0.026 0.000 0.459 57 G N -0.337 108.435 108.800 -0.046 0.000 2.746 57 G HA2 -0.228 nan 3.960 nan 0.000 0.685 57 G HA3 -0.228 nan 3.960 nan 0.000 0.685 57 G C -0.200 174.671 174.900 -0.048 0.000 1.350 57 G CA -0.379 44.676 45.100 -0.075 0.000 0.837 57 G HN 0.214 8.483 8.290 -0.035 0.000 0.564 58 E N -0.204 119.963 120.200 -0.054 0.000 2.216 58 E HA 0.075 nan 4.350 nan 0.000 0.192 58 E C -0.657 175.942 176.600 -0.001 0.000 0.973 58 E CA 1.834 58.221 56.400 -0.023 0.000 0.851 58 E CB 0.502 30.183 29.700 -0.032 0.000 0.804 58 E HN 0.239 8.549 8.360 -0.083 0.000 0.477 59 V N -2.156 117.745 119.914 -0.021 0.000 2.448 59 V HA 0.479 nan 4.120 nan 0.000 0.295 59 V C -0.618 175.465 176.094 -0.018 0.000 1.025 59 V CA -1.410 60.890 62.300 0.000 0.000 0.859 59 V CB 0.238 32.058 31.823 -0.005 0.000 0.988 59 V HN -0.596 7.563 8.190 -0.052 0.000 0.431 60 Q N 4.699 124.496 119.800 -0.005 0.000 2.271 60 Q HA 0.380 nan 4.340 nan 0.000 0.258 60 Q C -1.080 174.884 176.000 -0.060 0.000 0.936 60 Q CA -2.615 53.164 55.803 -0.039 0.000 0.909 60 Q CB 2.337 31.048 28.738 -0.046 0.000 1.253 60 Q HN 0.726 9.012 8.270 0.026 0.000 0.440 61 I N 2.412 122.932 120.570 -0.082 0.000 2.337 61 I HA 0.225 nan 4.170 nan 0.000 0.291 61 I C -0.397 175.609 176.117 -0.184 0.000 1.046 61 I CA 0.004 61.237 61.300 -0.112 0.000 1.324 61 I CB -0.333 37.618 38.000 -0.082 0.000 1.409 61 I HN 0.258 8.424 8.210 -0.073 0.000 0.494 62 V N 3.198 122.923 119.914 -0.315 0.000 2.919 62 V HA 0.581 nan 4.120 nan 0.000 0.316 62 V C -1.921 173.811 176.094 -0.604 0.000 1.077 62 V CA -3.027 59.005 62.300 -0.447 0.000 0.977 62 V CB 3.237 34.760 31.823 -0.500 0.000 1.039 62 V HN 0.391 8.379 8.190 -0.337 0.000 0.441 63 S N -0.283 115.163 115.700 -0.424 0.000 2.570 63 S HA 0.765 nan 4.470 nan 0.000 0.270 63 S C -0.702 173.843 174.600 -0.092 0.000 1.149 63 S CA -0.855 57.192 58.200 -0.255 0.000 0.837 63 S CB 2.239 65.363 63.200 -0.125 0.000 1.124 63 S HN -0.014 8.099 8.310 -0.328 0.000 0.465 64 T N -1.693 112.895 114.554 0.056 0.000 2.676 64 T HA 0.584 nan 4.350 nan 0.000 0.269 64 T C -0.906 173.834 174.700 0.067 0.000 0.952 64 T CA -1.697 60.459 62.100 0.092 0.000 1.040 64 T CB 2.229 71.211 68.868 0.190 0.000 1.352 64 T HN 0.733 8.927 8.240 0.097 0.104 0.554 65 A N -0.572 122.285 122.820 0.061 0.000 1.897 65 A HA 0.039 nan 4.320 nan 0.000 0.215 65 A C 1.381 179.000 177.584 0.058 0.000 1.181 65 A CA 2.381 54.445 52.037 0.046 0.000 0.620 65 A CB -0.165 18.856 19.000 0.035 0.000 0.821 65 A HN 0.402 8.590 8.150 0.063 0.000 0.443 66 T N -2.146 112.453 114.554 0.075 0.000 2.985 66 T HA -0.017 nan 4.350 nan 0.000 0.266 66 T C 0.072 174.836 174.700 0.107 0.000 1.076 66 T CA 0.528 62.675 62.100 0.078 0.000 1.135 66 T CB 0.260 69.168 68.868 0.066 0.000 0.890 66 T HN 0.300 8.588 8.240 0.080 0.000 0.480 67 Q N -1.353 118.542 119.800 0.159 0.000 2.738 67 Q HA 0.222 nan 4.340 nan 0.000 0.301 67 Q C -2.268 173.891 176.000 0.266 0.000 0.901 67 Q CA -0.793 55.136 55.803 0.211 0.000 0.756 67 Q CB 2.092 30.972 28.738 0.236 0.000 1.463 67 Q HN -0.450 7.920 8.270 0.167 0.000 0.432 68 T N 1.026 115.735 114.554 0.258 0.000 2.861 68 T HA 0.868 nan 4.350 nan 0.000 0.287 68 T C -1.007 173.861 174.700 0.280 0.000 1.003 68 T CA -0.199 61.964 62.100 0.105 0.000 0.977 68 T CB 1.473 70.356 68.868 0.025 0.000 0.996 68 T HN 0.223 8.611 8.240 0.247 0.000 0.448 69 F N 0.726 120.704 119.950 0.048 0.000 3.129 69 F HA 0.869 nan 4.527 nan 0.000 0.326 69 F C -2.639 173.196 175.800 0.059 0.000 1.202 69 F CA -2.439 55.598 58.000 0.062 0.000 0.929 69 F CB 0.874 39.904 39.000 0.050 0.000 1.473 69 F HN 0.752 8.658 8.300 -0.657 0.000 0.512 70 L N -2.030 119.334 121.223 0.236 0.000 2.323 70 L HA 0.850 nan 4.340 nan 0.000 0.265 70 L C -1.535 175.465 176.870 0.217 0.000 1.012 70 L CA -1.475 53.438 54.840 0.123 0.000 0.820 70 L CB 3.800 45.935 42.059 0.128 0.000 1.334 70 L HN 0.583 9.075 8.230 0.436 0.000 0.427 71 A N 0.318 123.231 122.820 0.154 0.000 2.381 71 A HA 0.752 nan 4.320 nan 0.000 0.299 71 A C -2.097 175.594 177.584 0.179 0.000 1.049 71 A CA -0.828 51.349 52.037 0.233 0.000 0.715 71 A CB 3.207 22.363 19.000 0.260 0.000 1.222 71 A HN 0.545 8.743 8.150 0.080 0.000 0.428 72 T N 4.316 119.001 114.554 0.218 0.000 2.794 72 T HA 0.635 nan 4.350 nan 0.000 0.280 72 T C -0.854 173.982 174.700 0.225 0.000 0.987 72 T CA -0.866 61.341 62.100 0.179 0.000 0.993 72 T CB 1.564 70.529 68.868 0.161 0.000 0.939 72 T HN 0.340 8.745 8.240 0.275 0.000 0.449 73 C N 7.454 126.849 119.300 0.159 0.000 2.303 73 C HA 0.738 nan 4.460 nan 0.000 0.341 73 C C -0.858 174.238 174.990 0.176 0.000 1.244 73 C CA -0.529 58.589 59.018 0.166 0.000 1.765 73 C CB -1.046 26.751 27.740 0.094 0.000 2.379 73 C HN 0.789 9.084 8.230 0.109 0.000 0.530 74 I N 4.471 125.208 120.570 0.279 0.000 2.466 74 I HA 0.179 nan 4.170 nan 0.000 0.289 74 I C -0.599 175.663 176.117 0.242 0.000 1.026 74 I CA -0.846 60.592 61.300 0.230 0.000 1.078 74 I CB 2.586 40.718 38.000 0.220 0.000 1.249 74 I HN 0.799 9.246 8.210 0.395 0.000 0.429 75 N N 8.995 127.783 118.700 0.146 0.000 2.714 75 N HA -0.373 nan 4.740 nan 0.000 0.252 75 N C -0.189 175.399 175.510 0.130 0.000 1.014 75 N CA 1.290 54.417 53.050 0.129 0.000 0.735 75 N CB -2.236 36.333 38.487 0.136 0.000 0.924 75 N HN 0.845 9.287 8.380 0.104 0.000 0.540 76 G N -7.266 101.596 108.800 0.104 0.000 2.159 76 G HA2 -0.588 nan 3.960 nan 0.000 0.256 76 G HA3 -0.588 nan 3.960 nan 0.000 0.256 76 G C -1.613 173.327 174.900 0.067 0.000 0.977 76 G CA 0.482 45.629 45.100 0.078 0.000 0.652 76 G HN -0.279 8.069 8.290 0.097 0.000 0.531 77 V N -0.850 119.110 119.914 0.077 0.000 2.588 77 V HA 0.475 nan 4.120 nan 0.000 0.304 77 V C -1.635 174.412 176.094 -0.078 0.000 1.042 77 V CA -1.797 60.459 62.300 -0.073 0.000 0.877 77 V CB 3.128 34.793 31.823 -0.262 0.000 0.996 77 V HN -0.507 7.609 8.190 0.147 0.162 0.425 78 C N 6.622 125.893 119.300 -0.049 0.000 2.252 78 C HA 0.445 nan 4.460 nan 0.000 0.342 78 C C -0.437 174.615 174.990 0.104 0.000 1.110 78 C CA -2.185 56.902 59.018 0.116 0.000 1.581 78 C CB -1.645 26.223 27.740 0.212 0.000 2.087 78 C HN 0.549 8.755 8.230 -0.039 0.000 0.500 79 W N 8.376 129.780 121.300 0.173 0.000 2.313 79 W HA 0.272 nan 4.660 nan 0.000 0.328 79 W C -1.518 175.087 176.519 0.144 0.000 1.197 79 W CA -0.581 56.834 57.345 0.116 0.000 1.235 79 W CB 1.720 31.224 29.460 0.072 0.000 1.158 79 W HN 0.635 9.066 8.180 0.417 0.000 0.578 80 T N 0.752 115.528 114.554 0.370 0.000 2.671 80 T HA 0.592 nan 4.350 nan 0.000 0.300 80 T C -2.564 172.235 174.700 0.166 0.000 1.238 80 T CA -1.508 60.772 62.100 0.299 0.000 1.020 80 T CB 3.391 72.519 68.868 0.434 0.000 1.503 80 T HN 0.531 8.974 8.240 0.339 0.000 0.497 81 V N 2.346 122.288 119.914 0.046 0.000 2.498 81 V HA 0.423 nan 4.120 nan 0.000 0.279 81 V C -0.292 175.664 176.094 -0.231 0.000 1.048 81 V CA -1.452 60.756 62.300 -0.153 0.000 0.967 81 V CB 1.325 32.889 31.823 -0.431 0.000 0.988 81 V HN 0.500 8.756 8.190 0.110 0.000 0.473 82 Y N 8.514 128.701 120.300 -0.189 0.000 2.352 82 Y HA -0.267 nan 4.550 nan 0.000 0.292 82 Y C 0.975 176.781 175.900 -0.157 0.000 1.136 82 Y CA 3.336 61.352 58.100 -0.140 0.000 1.227 82 Y CB 0.479 38.904 38.460 -0.058 0.000 0.991 82 Y HN 0.640 8.896 8.280 0.103 0.086 0.545 83 H N -4.337 114.692 119.070 -0.068 0.000 2.563 83 H HA -0.047 nan 4.556 nan 0.000 0.272 83 H C 0.126 175.254 175.328 -0.334 0.000 1.005 83 H CA 1.036 56.998 56.048 -0.143 0.000 1.171 83 H CB -0.713 29.000 29.762 -0.081 0.000 1.351 83 H HN -0.101 8.224 8.280 -0.122 -0.118 0.602 84 G N -0.953 107.410 108.800 -0.728 0.000 2.868 84 G HA2 0.062 nan 3.960 nan 0.000 0.201 84 G HA3 0.062 nan 3.960 nan 0.000 0.201 84 G C -0.687 173.792 174.900 -0.702 0.000 1.130 84 G CA -0.047 44.359 45.100 -1.157 0.000 0.777 84 G HN -0.628 7.040 8.290 -0.713 0.194 0.680 85 A N 0.223 122.772 122.820 -0.452 0.000 1.929 85 A HA 0.043 nan 4.320 nan 0.000 0.216 85 A C 0.291 177.780 177.584 -0.159 0.000 1.176 85 A CA 1.212 53.276 52.037 0.045 0.000 0.628 85 A CB 0.862 20.002 19.000 0.232 0.000 0.816 85 A HN -0.313 7.497 8.150 -0.566 0.000 0.444 86 G N -2.410 106.047 108.800 -0.572 0.000 2.527 86 G HA2 -0.362 nan 3.960 nan 0.000 0.268 86 G HA3 -0.362 nan 3.960 nan 0.000 0.268 86 G C -0.400 174.182 174.900 -0.531 0.000 1.175 86 G CA 1.220 45.844 45.100 -0.795 0.000 0.962 86 G HN -0.381 7.374 8.290 -0.721 0.102 0.560 87 T N -1.414 113.034 114.554 -0.177 0.000 3.069 87 T HA 0.109 nan 4.350 nan 0.000 0.252 87 T C 0.662 175.400 174.700 0.064 0.000 1.053 87 T CA -0.659 61.447 62.100 0.009 0.000 0.964 87 T CB -0.765 68.147 68.868 0.074 0.000 1.005 87 T HN 0.068 8.225 8.240 -0.140 0.000 0.532 88 R N 1.592 122.147 120.500 0.092 0.000 2.774 88 R HA 0.055 nan 4.340 nan 0.000 0.269 88 R C 0.257 176.768 176.300 0.353 0.000 1.068 88 R CA -0.169 56.036 56.100 0.175 0.000 1.180 88 R CB 0.058 30.440 30.300 0.136 0.000 1.077 88 R HN -0.755 7.479 8.270 0.038 0.059 0.513 89 T N -5.076 109.629 114.554 0.250 0.000 2.816 89 T HA 0.311 nan 4.350 nan 0.000 0.282 89 T C -0.812 173.877 174.700 -0.019 0.000 0.993 89 T CA -1.256 60.993 62.100 0.249 0.000 0.994 89 T CB 0.901 69.822 68.868 0.089 0.000 1.025 89 T HN -0.155 8.173 8.240 0.146 0.000 0.529 90 I N 1.473 121.791 120.570 -0.421 0.000 2.404 90 I HA 0.293 nan 4.170 nan 0.000 0.293 90 I C -1.700 174.184 176.117 -0.388 0.000 0.992 90 I CA -1.929 58.925 61.300 -0.743 0.000 1.149 90 I CB 3.372 40.457 38.000 -1.525 0.000 1.315 90 I HN 0.368 8.281 8.210 -0.328 0.101 0.446 91 A N 8.299 130.944 122.820 -0.292 0.000 2.488 91 A HA 0.055 nan 4.320 nan 0.000 0.249 91 A C -1.233 176.241 177.584 -0.185 0.000 1.083 91 A CA 0.464 52.390 52.037 -0.185 0.000 0.768 91 A CB -0.159 18.755 19.000 -0.145 0.000 1.017 91 A HN 0.366 8.329 8.150 -0.311 0.000 0.496 92 S N 3.814 119.433 115.700 -0.135 0.000 2.697 92 S HA 0.387 nan 4.470 nan 0.000 0.289 92 S C -1.483 173.071 174.600 -0.077 0.000 1.149 92 S CA -2.341 55.791 58.200 -0.113 0.000 0.850 92 S CB 0.786 63.921 63.200 -0.108 0.000 1.151 92 S HN -0.239 7.900 8.310 -0.112 0.103 0.491 93 P HA -0.210 nan 4.420 nan 0.000 0.218 93 P C -0.424 176.852 177.300 -0.040 0.000 1.148 93 P CA 2.365 65.437 63.100 -0.047 0.000 0.822 93 P CB 0.129 31.805 31.700 -0.040 0.000 0.784 94 K N -3.927 116.449 120.400 -0.041 0.000 2.500 94 K HA -0.055 nan 4.320 nan 0.000 0.206 94 K C -0.023 176.556 176.600 -0.035 0.000 1.034 94 K CA -0.687 55.580 56.287 -0.033 0.000 1.179 94 K CB -0.341 32.142 32.500 -0.029 0.000 0.884 94 K HN -0.673 7.525 8.250 -0.047 0.023 0.493 95 G N 0.139 108.914 108.800 -0.042 0.000 2.610 95 G HA2 -0.288 nan 3.960 nan 0.000 0.304 95 G HA3 -0.288 nan 3.960 nan 0.000 0.304 95 G C -2.874 171.994 174.900 -0.054 0.000 1.309 95 G CA -0.742 44.333 45.100 -0.042 0.000 0.906 95 G HN -0.380 7.709 8.290 -0.047 0.173 0.521 96 P HA 0.206 nan 4.420 nan 0.000 0.271 96 P C -1.367 175.908 177.300 -0.042 0.000 1.218 96 P CA -0.089 62.976 63.100 -0.057 0.000 0.780 96 P CB 0.290 31.970 31.700 -0.032 0.000 0.901 97 V N 2.959 122.838 119.914 -0.058 0.000 2.448 97 V HA 0.295 nan 4.120 nan 0.000 0.295 97 V C -0.310 175.851 176.094 0.112 0.000 1.025 97 V CA -1.128 61.170 62.300 -0.004 0.000 0.859 97 V CB 2.456 34.255 31.823 -0.040 0.000 0.988 97 V HN 0.622 8.630 8.190 -0.118 0.112 0.431 98 I N 4.690 125.330 120.570 0.118 0.000 2.779 98 I HA -0.138 nan 4.170 nan 0.000 0.285 98 I C -0.343 175.893 176.117 0.199 0.000 1.134 98 I CA 0.619 62.010 61.300 0.151 0.000 1.398 98 I CB 0.555 38.589 38.000 0.057 0.000 1.404 98 I HN 0.313 8.561 8.210 0.064 0.000 0.587 99 Q N 5.518 125.381 119.800 0.104 0.000 2.364 99 Q HA -0.093 nan 4.340 nan 0.000 0.267 99 Q C -0.346 175.512 176.000 -0.238 0.000 0.999 99 Q CA 0.751 56.441 55.803 -0.188 0.000 0.886 99 Q CB 0.648 29.157 28.738 -0.382 0.000 1.243 99 Q HN 0.212 8.547 8.270 0.108 0.000 0.415 100 M N 3.114 122.476 119.600 -0.398 0.000 2.248 100 M HA -0.191 nan 4.480 nan 0.000 0.265 100 M C -0.331 175.432 176.300 -0.895 0.000 1.079 100 M CA 2.954 57.846 55.300 -0.680 0.000 1.150 100 M CB 1.505 33.543 32.600 -0.935 0.000 1.366 100 M HN 0.726 8.675 8.290 -0.402 0.100 0.433 101 Y N -4.604 115.552 120.300 -0.240 0.000 2.545 101 Y HA 0.212 nan 4.550 nan 0.000 0.348 101 Y C -1.683 174.147 175.900 -0.117 0.000 1.002 101 Y CA -1.356 56.663 58.100 -0.135 0.000 1.039 101 Y CB 3.839 42.243 38.460 -0.094 0.000 1.271 101 Y HN -0.542 7.454 8.280 -0.473 0.000 0.467 102 T N 1.188 115.821 114.554 0.131 0.000 3.041 102 T HA 0.260 nan 4.350 nan 0.000 0.321 102 T C -1.668 173.065 174.700 0.055 0.000 1.184 102 T CA -0.281 61.870 62.100 0.084 0.000 1.050 102 T CB 2.210 71.112 68.868 0.057 0.000 1.159 102 T HN 0.295 8.638 8.240 0.172 0.000 0.469 103 N N 4.460 123.154 118.700 -0.010 0.000 2.839 103 N HA 0.183 nan 4.740 nan 0.000 0.230 103 N C 0.523 175.889 175.510 -0.241 0.000 1.388 103 N CA -0.511 52.489 53.050 -0.084 0.000 0.747 103 N CB 0.887 39.373 38.487 -0.002 0.000 1.411 103 N HN 0.147 8.536 8.380 0.015 0.000 0.556 104 V N 3.639 123.260 119.914 -0.487 0.000 2.380 104 V HA -0.348 nan 4.120 nan 0.000 0.251 104 V C 1.507 177.412 176.094 -0.315 0.000 1.063 104 V CA 2.886 64.751 62.300 -0.724 0.000 1.055 104 V CB -0.662 30.746 31.823 -0.691 0.000 0.657 104 V HN 0.537 8.470 8.190 -0.430 0.000 0.455 105 D N -0.699 119.580 120.400 -0.202 0.000 2.087 105 D HA -0.164 nan 4.640 nan 0.000 0.192 105 D C 1.482 177.725 176.300 -0.094 0.000 0.993 105 D CA 2.694 56.621 54.000 -0.121 0.000 0.828 105 D CB -0.307 40.437 40.800 -0.094 0.000 0.968 105 D HN 0.022 8.312 8.370 -0.201 -0.041 0.448 106 Q N -3.176 116.572 119.800 -0.086 0.000 2.444 106 Q HA -0.076 nan 4.340 nan 0.000 0.206 106 Q C -0.358 175.621 176.000 -0.035 0.000 0.948 106 Q CA 0.086 55.851 55.803 -0.064 0.000 0.946 106 Q CB 0.786 29.483 28.738 -0.067 0.000 1.027 106 Q HN -0.325 8.299 8.270 -0.094 -0.410 0.513 107 D N -2.589 117.793 120.400 -0.031 0.000 2.800 107 D HA -0.309 nan 4.640 nan 0.000 0.232 107 D C -1.440 174.919 176.300 0.099 0.000 1.137 107 D CA 1.298 55.333 54.000 0.058 0.000 0.718 107 D CB -0.786 40.066 40.800 0.087 0.000 1.084 107 D HN -0.323 7.785 8.370 -0.088 0.209 0.432 108 L N -3.035 118.244 121.223 0.093 0.000 2.330 108 L HA 0.800 nan 4.340 nan 0.000 0.271 108 L C -1.917 175.088 176.870 0.225 0.000 1.013 108 L CA -0.681 54.262 54.840 0.172 0.000 0.816 108 L CB 3.318 45.472 42.059 0.157 0.000 1.287 108 L HN -0.292 7.941 8.230 0.030 0.015 0.435 109 V N -0.326 119.717 119.914 0.216 0.000 3.048 109 V HA 0.694 nan 4.120 nan 0.000 0.303 109 V C -1.923 174.055 176.094 -0.193 0.000 1.214 109 V CA -0.875 61.394 62.300 -0.052 0.000 0.984 109 V CB 4.597 36.267 31.823 -0.256 0.000 1.054 109 V HN 0.136 8.510 8.190 0.306 0.000 0.430 110 G N 2.300 110.772 108.800 -0.547 0.000 2.766 110 G HA2 0.729 nan 3.960 nan 0.000 0.297 110 G HA3 0.729 nan 3.960 nan 0.000 0.297 110 G C -2.734 171.790 174.900 -0.627 0.000 1.431 110 G CA 0.341 45.023 45.100 -0.698 0.000 1.042 110 G HN -0.008 7.946 8.290 -0.560 0.000 0.542 111 W N 0.010 121.166 121.300 -0.240 0.000 2.820 111 W HA 0.492 nan 4.660 nan 0.000 0.350 111 W C -2.519 173.886 176.519 -0.190 0.000 1.116 111 W CA -2.631 54.603 57.345 -0.186 0.000 1.146 111 W CB 2.547 31.941 29.460 -0.109 0.000 1.433 111 W HN 0.432 8.613 8.180 0.001 0.000 0.561 112 P HA -0.026 nan 4.420 nan 0.000 0.268 112 P C -1.752 175.576 177.300 0.046 0.000 1.205 112 P CA 0.156 63.271 63.100 0.025 0.000 0.771 112 P CB 0.242 31.948 31.700 0.010 0.000 0.858 113 A N 6.095 128.933 122.820 0.030 0.000 2.520 113 A HA -0.014 nan 4.320 nan 0.000 0.245 113 A C -1.453 176.137 177.584 0.009 0.000 1.072 113 A CA -1.185 50.872 52.037 0.033 0.000 0.761 113 A CB -0.977 18.046 19.000 0.037 0.000 1.004 113 A HN -0.209 7.954 8.150 0.022 0.000 0.499 114 P HA -0.067 nan 4.420 nan 0.000 0.266 114 P C -0.860 176.427 177.300 -0.022 0.000 1.195 114 P CA -0.184 62.895 63.100 -0.035 0.000 0.768 114 P CB 0.606 32.268 31.700 -0.063 0.000 0.838 115 Q N 2.960 122.746 119.800 -0.024 0.000 2.286 115 Q HA -0.330 nan 4.340 nan 0.000 0.290 115 Q C 1.495 177.485 176.000 -0.017 0.000 1.049 115 Q CA 2.009 57.803 55.803 -0.016 0.000 0.923 115 Q CB 0.106 28.833 28.738 -0.017 0.000 1.183 115 Q HN 0.439 8.691 8.270 -0.030 0.000 0.383 116 G N 2.091 110.885 108.800 -0.011 0.000 2.284 116 G HA2 -0.286 nan 3.960 nan 0.000 0.216 116 G HA3 -0.286 nan 3.960 nan 0.000 0.216 116 G C -0.638 174.256 174.900 -0.009 0.000 1.009 116 G CA -0.118 44.976 45.100 -0.010 0.000 0.625 116 G HN 0.475 8.761 8.290 -0.007 0.000 0.501 117 S N 2.631 118.325 115.700 -0.010 0.000 2.617 117 S HA 0.071 nan 4.470 nan 0.000 0.259 117 S C -0.523 174.076 174.600 -0.002 0.000 1.301 117 S CA 0.225 58.420 58.200 -0.008 0.000 0.984 117 S CB 1.344 64.542 63.200 -0.004 0.000 0.954 117 S HN -0.494 7.736 8.310 -0.011 0.073 0.572 118 R N 0.175 120.672 120.500 -0.005 0.000 2.686 118 R HA 0.330 nan 4.340 nan 0.000 0.286 118 R C -1.482 174.820 176.300 0.004 0.000 0.969 118 R CA -1.959 54.139 56.100 -0.003 0.000 0.898 118 R CB 2.010 32.301 30.300 -0.015 0.000 1.183 118 R HN -0.131 8.034 8.270 -0.009 0.100 0.456 119 S N 0.747 116.454 115.700 0.011 0.000 2.651 119 S HA 0.467 nan 4.470 nan 0.000 0.291 119 S C -0.255 174.343 174.600 -0.003 0.000 1.141 119 S CA -0.751 57.465 58.200 0.026 0.000 1.027 119 S CB 1.425 64.656 63.200 0.052 0.000 1.043 119 S HN 0.011 8.326 8.310 0.009 0.000 0.530 120 L N 1.013 122.237 121.223 0.002 0.000 2.448 120 L HA 0.389 nan 4.340 nan 0.000 0.258 120 L C -0.962 175.885 176.870 -0.037 0.000 1.104 120 L CA -0.742 54.066 54.840 -0.054 0.000 0.800 120 L CB 2.125 44.161 42.059 -0.038 0.000 1.241 120 L HN 0.722 8.864 8.230 0.038 0.111 0.472 121 T N -4.608 109.887 114.554 -0.097 0.000 2.893 121 T HA 0.584 nan 4.350 nan 0.000 0.291 121 T C -2.428 172.309 174.700 0.063 0.000 1.028 121 T CA -3.327 58.771 62.100 -0.003 0.000 0.995 121 T CB 0.644 69.524 68.868 0.021 0.000 1.051 121 T HN 0.315 8.421 8.240 -0.222 0.000 0.470 122 P HA 0.052 nan 4.420 nan 0.000 0.268 122 P C -1.122 176.265 177.300 0.145 0.000 1.208 122 P CA -0.257 62.891 63.100 0.080 0.000 0.777 122 P CB 0.665 32.389 31.700 0.040 0.000 0.875 123 C N 2.288 121.649 119.300 0.101 0.000 2.601 123 C HA 0.067 nan 4.460 nan 0.000 0.409 123 C C 0.406 175.402 174.990 0.010 0.000 1.293 123 C CA 0.230 59.290 59.018 0.069 0.000 2.101 123 C CB 0.637 28.402 27.740 0.042 0.000 2.639 123 C HN 0.153 8.421 8.230 0.063 0.000 0.592 124 T N 3.310 117.837 114.554 -0.045 0.000 3.866 124 T HA 0.239 nan 4.350 nan 0.000 0.241 124 T C 0.022 174.687 174.700 -0.058 0.000 1.017 124 T CA 0.112 62.187 62.100 -0.041 0.000 1.300 124 T CB -1.581 67.266 68.868 -0.034 0.000 0.968 124 T HN 0.405 8.580 8.240 -0.109 0.000 0.595 125 C N -0.367 118.903 119.300 -0.049 0.000 4.095 125 C HA 0.425 nan 4.460 nan 0.000 0.327 125 C C 1.051 176.026 174.990 -0.025 0.000 1.811 125 C CA -0.935 58.056 59.018 -0.045 0.000 1.785 125 C CB 1.261 28.965 27.740 -0.061 0.000 3.120 125 C HN -0.029 8.179 8.230 -0.037 0.000 0.621 126 G N 2.312 111.101 108.800 -0.018 0.000 2.212 126 G HA2 -0.357 nan 3.960 nan 0.000 0.267 126 G HA3 -0.357 nan 3.960 nan 0.000 0.267 126 G C 0.194 175.089 174.900 -0.009 0.000 1.002 126 G CA 0.356 45.451 45.100 -0.009 0.000 0.729 126 G HN 0.191 8.470 8.290 -0.018 0.000 0.517 127 S N -0.322 115.370 115.700 -0.014 0.000 2.558 127 S HA -0.096 nan 4.470 nan 0.000 0.288 127 S C 0.164 174.749 174.600 -0.026 0.000 1.318 127 S CA -0.240 57.950 58.200 -0.017 0.000 1.056 127 S CB 0.885 64.079 63.200 -0.011 0.000 0.853 127 S HN -0.680 7.566 8.310 -0.017 0.054 0.505 128 S N 3.272 118.952 115.700 -0.032 0.000 2.539 128 S HA 0.126 nan 4.470 nan 0.000 0.221 128 S C -0.551 173.997 174.600 -0.087 0.000 0.987 128 S CA -0.630 57.547 58.200 -0.039 0.000 0.929 128 S CB 0.618 63.807 63.200 -0.019 0.000 0.832 128 S HN 0.293 8.587 8.310 -0.027 0.000 0.492 129 D N 3.438 123.767 120.400 -0.118 0.000 2.443 129 D HA 0.424 nan 4.640 nan 0.000 0.221 129 D C -1.036 175.013 176.300 -0.418 0.000 1.097 129 D CA 0.301 54.163 54.000 -0.231 0.000 0.865 129 D CB 0.280 40.995 40.800 -0.141 0.000 1.034 129 D HN -0.632 7.636 8.370 -0.079 0.055 0.511 130 L N 1.440 122.355 121.223 -0.514 0.000 2.332 130 L HA 0.624 nan 4.340 nan 0.000 0.269 130 L C -1.325 175.036 176.870 -0.848 0.000 1.016 130 L CA -1.175 53.341 54.840 -0.539 0.000 0.809 130 L CB 2.445 44.293 42.059 -0.351 0.000 1.280 130 L HN 0.681 8.662 8.230 -0.416 0.000 0.447 131 Y N -2.778 117.465 120.300 -0.095 0.000 2.329 131 Y HA 0.412 nan 4.550 nan 0.000 0.328 131 Y C -1.427 174.410 175.900 -0.106 0.000 0.992 131 Y CA -1.605 56.443 58.100 -0.086 0.000 1.151 131 Y CB 1.707 40.133 38.460 -0.056 0.000 1.150 131 Y HN 0.660 8.767 8.280 -0.121 0.101 0.450 132 L N 4.229 125.438 121.223 -0.023 0.000 2.290 132 L HA 0.560 nan 4.340 nan 0.000 0.284 132 L C -1.693 175.141 176.870 -0.060 0.000 1.078 132 L CA -0.501 54.284 54.840 -0.091 0.000 0.815 132 L CB 1.674 43.615 42.059 -0.197 0.000 1.162 132 L HN 0.784 8.992 8.230 -0.036 0.000 0.435 133 V N 7.981 127.868 119.914 -0.045 0.000 2.318 133 V HA 0.310 nan 4.120 nan 0.000 0.271 133 V C -0.266 175.806 176.094 -0.038 0.000 1.030 133 V CA -1.144 61.142 62.300 -0.022 0.000 0.844 133 V CB -1.251 30.568 31.823 -0.006 0.000 1.015 133 V HN 0.188 8.354 8.190 -0.040 0.000 0.460 134 T N 4.359 118.896 114.554 -0.028 0.000 2.788 134 T HA 0.328 nan 4.350 nan 0.000 0.287 134 T C 0.935 175.620 174.700 -0.026 0.000 1.007 134 T CA -1.597 60.490 62.100 -0.022 0.000 1.005 134 T CB 2.524 71.443 68.868 0.085 0.000 1.012 134 T HN 0.403 8.639 8.240 -0.007 0.000 0.530 135 R N 1.564 121.996 120.500 -0.114 0.000 2.200 135 R HA -0.304 nan 4.340 nan 0.000 0.234 135 R C 0.877 177.008 176.300 -0.282 0.000 1.127 135 R CA 2.442 58.411 56.100 -0.219 0.000 0.989 135 R CB 0.097 30.210 30.300 -0.312 0.000 0.869 135 R HN 0.288 8.501 8.270 -0.096 0.000 0.459 136 H N -3.302 115.819 119.070 0.085 0.000 2.517 136 H HA 0.096 nan 4.556 nan 0.000 0.282 136 H C -0.957 174.413 175.328 0.071 0.000 1.023 136 H CA -0.713 55.376 56.048 0.067 0.000 1.169 136 H CB -0.316 29.476 29.762 0.049 0.000 1.454 136 H HN -0.751 7.397 8.280 -0.129 0.055 0.556 137 A N -0.090 122.799 122.820 0.114 0.000 2.869 137 A HA -0.373 nan 4.320 nan 0.000 0.280 137 A C -1.169 176.482 177.584 0.112 0.000 1.458 137 A CA 0.963 53.053 52.037 0.088 0.000 0.776 137 A CB -1.590 17.464 19.000 0.091 0.000 1.028 137 A HN -0.135 7.864 8.150 0.055 0.184 0.547 138 D N -1.149 119.338 120.400 0.146 0.000 2.192 138 D HA 0.227 nan 4.640 nan 0.000 0.246 138 D C -1.321 175.026 176.300 0.079 0.000 1.042 138 D CA -0.514 53.578 54.000 0.153 0.000 0.847 138 D CB 2.551 43.531 40.800 0.300 0.000 1.186 138 D HN -0.553 7.911 8.370 0.157 0.000 0.461 139 V N 2.397 122.343 119.914 0.053 0.000 2.333 139 V HA 0.508 nan 4.120 nan 0.000 0.274 139 V C -0.484 175.634 176.094 0.040 0.000 1.028 139 V CA -1.338 60.982 62.300 0.034 0.000 0.851 139 V CB -0.065 31.763 31.823 0.010 0.000 1.000 139 V HN 0.388 8.615 8.190 0.062 0.000 0.456 140 I N 3.508 124.085 120.570 0.010 0.000 2.433 140 I HA 0.755 nan 4.170 nan 0.000 0.292 140 I C -2.280 173.856 176.117 0.031 0.000 1.001 140 I CA -4.080 57.210 61.300 -0.016 0.000 1.119 140 I CB 2.317 40.220 38.000 -0.161 0.000 1.289 140 I HN 0.827 8.921 8.210 -0.012 0.108 0.438 141 P HA 0.255 nan 4.420 nan 0.000 0.271 141 P C -1.623 175.601 177.300 -0.127 0.000 1.218 141 P CA -0.292 62.797 63.100 -0.019 0.000 0.780 141 P CB 0.172 31.902 31.700 0.051 0.000 0.901 142 V N 1.870 121.645 119.914 -0.232 0.000 2.777 142 V HA 0.326 nan 4.120 nan 0.000 0.306 142 V C -2.117 173.869 176.094 -0.180 0.000 1.112 142 V CA -0.528 61.673 62.300 -0.164 0.000 0.917 142 V CB 3.873 35.606 31.823 -0.151 0.000 1.018 142 V HN 0.804 8.674 8.190 -0.397 0.082 0.426 143 R N 5.179 125.622 120.500 -0.096 0.000 2.265 143 R HA 0.538 nan 4.340 nan 0.000 0.319 143 R C -1.368 174.922 176.300 -0.017 0.000 1.006 143 R CA -2.612 53.444 56.100 -0.074 0.000 0.880 143 R CB 2.082 32.354 30.300 -0.046 0.000 1.077 143 R HN 0.644 8.876 8.270 -0.063 0.000 0.454 144 R N 6.744 127.238 120.500 -0.009 0.000 2.421 144 R HA -0.141 nan 4.340 nan 0.000 0.305 144 R C -0.054 176.279 176.300 0.055 0.000 1.039 144 R CA 1.500 57.640 56.100 0.067 0.000 1.003 144 R CB 0.532 30.869 30.300 0.062 0.000 0.959 144 R HN 0.469 8.711 8.270 -0.045 0.000 0.427 145 R N 5.720 126.263 120.500 0.073 0.000 2.652 145 R HA 0.304 nan 4.340 nan 0.000 0.372 145 R C -0.623 175.687 176.300 0.016 0.000 1.104 145 R CA -1.929 54.191 56.100 0.033 0.000 1.072 145 R CB -0.238 30.078 30.300 0.027 0.000 1.367 145 R HN 0.469 8.701 8.270 0.122 0.111 0.577 146 G N -1.914 106.901 108.800 0.025 0.000 2.359 146 G HA2 -0.115 nan 3.960 nan 0.000 0.314 146 G HA3 -0.115 nan 3.960 nan 0.000 0.314 146 G C -0.862 174.019 174.900 -0.030 0.000 1.364 146 G CA -0.539 44.554 45.100 -0.013 0.000 0.978 146 G HN -0.842 7.414 8.290 0.062 0.070 0.615 147 D N -1.659 118.700 120.400 -0.069 0.000 2.154 147 D HA -0.256 nan 4.640 nan 0.000 0.190 147 D C 0.697 176.813 176.300 -0.307 0.000 1.003 147 D CA 2.653 56.592 54.000 -0.103 0.000 0.849 147 D CB 0.121 40.860 40.800 -0.103 0.000 0.942 147 D HN 0.371 8.705 8.370 -0.060 0.000 0.446 148 S N -3.559 111.846 115.700 -0.492 0.000 2.751 148 S HA 0.145 nan 4.470 nan 0.000 0.247 148 S C -1.151 172.858 174.600 -0.985 0.000 1.103 148 S CA -1.885 55.688 58.200 -1.045 0.000 1.090 148 S CB 0.288 63.124 63.200 -0.607 0.000 0.928 148 S HN -0.109 8.007 8.310 -0.324 0.000 0.502 149 R N 0.181 120.344 120.500 -0.560 0.000 2.739 149 R HA 0.613 nan 4.340 nan 0.000 0.271 149 R C -2.277 174.166 176.300 0.237 0.000 1.010 149 R CA -0.125 55.920 56.100 -0.092 0.000 0.897 149 R CB 4.322 34.582 30.300 -0.067 0.000 1.236 149 R HN -0.571 7.457 8.270 -0.403 0.000 0.466 150 G N -0.016 108.935 108.800 0.251 0.000 2.759 150 G HA2 0.434 nan 3.960 nan 0.000 0.297 150 G HA3 0.434 nan 3.960 nan 0.000 0.297 150 G C -2.747 172.213 174.900 0.099 0.000 1.434 150 G CA 0.376 45.587 45.100 0.185 0.000 0.980 150 G HN -0.178 8.239 8.290 0.213 0.000 0.531 151 S N 2.258 117.985 115.700 0.045 0.000 2.499 151 S HA 0.584 nan 4.470 nan 0.000 0.279 151 S C -0.020 174.579 174.600 -0.003 0.000 1.219 151 S CA -0.743 57.471 58.200 0.023 0.000 1.062 151 S CB 1.234 64.441 63.200 0.012 0.000 0.978 151 S HN 0.432 8.762 8.310 0.034 0.000 0.489 152 L N 4.013 125.232 121.223 -0.006 0.000 2.455 152 L HA -0.148 nan 4.340 nan 0.000 0.272 152 L C 0.041 176.894 176.870 -0.029 0.000 1.174 152 L CA 0.931 55.750 54.840 -0.035 0.000 0.869 152 L CB -0.182 41.850 42.059 -0.045 0.000 1.130 152 L HN 0.460 8.573 8.230 0.009 0.123 0.474 153 L N 4.647 125.849 121.223 -0.036 0.000 2.376 153 L HA -0.086 nan 4.340 nan 0.000 0.219 153 L C 0.360 177.223 176.870 -0.013 0.000 1.133 153 L CA 2.005 56.833 54.840 -0.021 0.000 0.816 153 L CB 0.521 42.569 42.059 -0.019 0.000 0.933 153 L HN -0.091 8.109 8.230 -0.050 0.000 0.449 154 S N -2.522 113.165 115.700 -0.021 0.000 2.721 154 S HA 0.295 nan 4.470 nan 0.000 0.264 154 S C -2.538 172.049 174.600 -0.020 0.000 1.161 154 S CA -2.150 56.043 58.200 -0.012 0.000 1.113 154 S CB 1.326 64.523 63.200 -0.005 0.000 1.079 154 S HN -0.461 7.784 8.310 -0.036 0.044 0.479 155 P HA -0.048 nan 4.420 nan 0.000 0.265 155 P C -1.449 175.856 177.300 0.009 0.000 1.187 155 P CA 0.129 63.230 63.100 0.001 0.000 0.766 155 P CB 0.581 32.290 31.700 0.014 0.000 0.820 156 R N 0.547 121.052 120.500 0.008 0.000 2.808 156 R HA 0.533 nan 4.340 nan 0.000 0.272 156 R C -2.694 173.659 176.300 0.089 0.000 0.995 156 R CA -3.176 52.955 56.100 0.051 0.000 0.917 156 R CB 1.428 31.703 30.300 -0.042 0.000 1.217 156 R HN 0.108 8.379 8.270 0.002 0.000 0.471 157 P HA 0.150 nan 4.420 nan 0.000 0.271 157 P C 0.931 178.321 177.300 0.150 0.000 1.220 157 P CA 0.008 63.182 63.100 0.123 0.000 0.768 157 P CB 0.084 31.855 31.700 0.119 0.000 0.848 158 I N -0.576 120.067 120.570 0.122 0.000 2.479 158 I HA -0.522 nan 4.170 nan 0.000 0.258 158 I C 1.135 177.357 176.117 0.175 0.000 1.165 158 I CA 3.467 64.852 61.300 0.142 0.000 1.422 158 I CB -0.961 37.110 38.000 0.119 0.000 1.087 158 I HN 0.206 8.475 8.210 0.099 0.000 0.441 159 S N 1.929 117.726 115.700 0.161 0.000 2.382 159 S HA -0.390 nan 4.470 nan 0.000 0.228 159 S C 2.336 177.078 174.600 0.237 0.000 1.027 159 S CA 2.782 61.080 58.200 0.162 0.000 0.991 159 S CB -0.381 62.883 63.200 0.106 0.000 0.823 159 S HN -0.328 8.015 8.310 0.137 0.048 0.469 160 Y N 3.681 124.040 120.300 0.099 0.000 2.165 160 Y HA -0.283 nan 4.550 nan 0.000 0.286 160 Y C 0.143 176.135 175.900 0.153 0.000 1.155 160 Y CA 2.198 60.368 58.100 0.117 0.000 1.164 160 Y CB 0.111 38.610 38.460 0.064 0.000 0.978 160 Y HN 0.034 8.380 8.280 0.308 0.119 0.513 161 L N -6.721 114.696 121.223 0.323 0.000 2.558 161 L HA -0.057 nan 4.340 nan 0.000 0.225 161 L C -0.723 176.305 176.870 0.263 0.000 1.128 161 L CA -0.575 54.381 54.840 0.193 0.000 0.868 161 L CB -0.451 41.665 42.059 0.095 0.000 1.006 161 L HN -0.696 7.582 8.230 0.288 0.125 0.454 162 K N -0.303 120.252 120.400 0.259 0.000 2.484 162 K HA -0.130 nan 4.320 nan 0.000 0.280 162 K C 1.068 177.789 176.600 0.201 0.000 1.013 162 K CA 0.755 57.181 56.287 0.231 0.000 1.029 162 K CB -0.860 31.756 32.500 0.194 0.000 0.902 162 K HN -0.774 7.445 8.250 0.266 0.192 0.481 163 G N 3.140 112.075 108.800 0.224 0.000 2.159 163 G HA2 -0.290 nan 3.960 nan 0.000 0.256 163 G HA3 -0.290 nan 3.960 nan 0.000 0.256 163 G C -0.331 174.692 174.900 0.205 0.000 0.977 163 G CA 0.707 45.927 45.100 0.201 0.000 0.652 163 G HN 0.665 9.108 8.290 0.255 0.000 0.531 164 S N -0.590 115.279 115.700 0.283 0.000 2.556 164 S HA 0.053 nan 4.470 nan 0.000 0.216 164 S C -0.423 174.506 174.600 0.548 0.000 0.970 164 S CA 0.532 58.908 58.200 0.293 0.000 0.912 164 S CB 0.781 64.044 63.200 0.105 0.000 0.790 164 S HN -0.295 8.175 8.310 0.346 0.047 0.504 165 S N 1.091 117.095 115.700 0.507 0.000 2.533 165 S HA -0.077 nan 4.470 nan 0.000 0.282 165 S C 0.916 175.692 174.600 0.293 0.000 1.304 165 S CA 2.129 60.531 58.200 0.337 0.000 1.063 165 S CB -0.460 62.835 63.200 0.160 0.000 0.881 165 S HN -0.424 8.093 8.310 0.434 0.053 0.493 166 G N 4.370 113.323 108.800 0.254 0.000 2.213 166 G HA2 -0.370 nan 3.960 nan 0.000 0.226 166 G HA3 -0.370 nan 3.960 nan 0.000 0.226 166 G C -0.750 174.290 174.900 0.232 0.000 0.992 166 G CA 0.058 45.303 45.100 0.242 0.000 0.632 166 G HN 0.918 9.362 8.290 0.256 0.000 0.511 167 G N 1.124 110.072 108.800 0.247 0.000 2.569 167 G HA2 0.291 nan 3.960 nan 0.000 0.249 167 G HA3 0.291 nan 3.960 nan 0.000 0.249 167 G C -2.634 172.349 174.900 0.139 0.000 1.216 167 G CA -1.922 43.278 45.100 0.166 0.000 0.845 167 G HN -0.407 8.002 8.290 0.322 0.074 0.568 168 P HA 0.391 nan 4.420 nan 0.000 0.282 168 P C -1.863 175.434 177.300 -0.006 0.000 1.249 168 P CA -0.601 62.523 63.100 0.039 0.000 0.806 168 P CB 1.290 33.007 31.700 0.028 0.000 0.984 169 L N 2.289 123.475 121.223 -0.060 0.000 2.301 169 L HA 0.504 nan 4.340 nan 0.000 0.278 169 L C -1.317 175.489 176.870 -0.107 0.000 1.022 169 L CA -0.694 54.056 54.840 -0.150 0.000 0.854 169 L CB 1.102 42.934 42.059 -0.377 0.000 1.226 169 L HN 0.273 8.470 8.230 -0.055 0.000 0.429 170 L N 2.762 123.975 121.223 -0.018 0.000 2.357 170 L HA 0.667 nan 4.340 nan 0.000 0.273 170 L C -0.535 176.394 176.870 0.097 0.000 1.080 170 L CA -1.384 53.487 54.840 0.051 0.000 0.803 170 L CB 1.565 43.677 42.059 0.089 0.000 1.174 170 L HN 0.779 8.920 8.230 0.010 0.095 0.443 171 C N 0.679 120.041 119.300 0.103 0.000 2.470 171 C HA 0.395 nan 4.460 nan 0.000 0.350 171 C C 0.060 175.190 174.990 0.234 0.000 1.341 171 C CA -2.329 56.754 59.018 0.107 0.000 2.440 171 C CB -0.623 27.153 27.740 0.060 0.000 2.295 171 C HN 0.658 8.949 8.230 0.102 0.000 0.645 172 P HA -0.192 nan 4.420 nan 0.000 0.217 172 P C -0.029 177.337 177.300 0.110 0.000 1.148 172 P CA 2.883 66.127 63.100 0.241 0.000 0.828 172 P CB -0.109 31.704 31.700 0.188 0.000 0.783 173 T N -5.840 108.778 114.554 0.107 0.000 3.194 173 T HA 0.128 nan 4.350 nan 0.000 0.251 173 T C 0.694 175.563 174.700 0.282 0.000 1.132 173 T CA -0.817 61.358 62.100 0.125 0.000 1.028 173 T CB 0.119 68.987 68.868 -0.000 0.000 0.976 173 T HN -0.480 7.796 8.240 0.091 0.018 0.535 174 G N 1.168 110.100 108.800 0.219 0.000 2.182 174 G HA2 -0.381 nan 3.960 nan 0.000 0.248 174 G HA3 -0.381 nan 3.960 nan 0.000 0.248 174 G C -1.107 173.855 174.900 0.103 0.000 1.042 174 G CA 0.406 45.588 45.100 0.138 0.000 0.775 174 G HN -0.024 8.176 8.290 0.174 0.195 0.501 175 H N -0.442 118.639 119.070 0.018 0.000 2.529 175 H HA 0.169 nan 4.556 nan 0.000 0.348 175 H C -1.326 174.004 175.328 0.002 0.000 1.152 175 H CA -1.608 54.446 56.048 0.011 0.000 1.202 175 H CB 1.608 31.376 29.762 0.010 0.000 1.562 175 H HN -0.925 7.553 8.280 0.331 0.000 0.515 176 A N 2.731 125.592 122.820 0.068 0.000 2.492 176 A HA 0.110 nan 4.320 nan 0.000 0.254 176 A C -0.547 177.044 177.584 0.012 0.000 1.091 176 A CA 1.314 53.366 52.037 0.024 0.000 0.768 176 A CB 0.306 19.310 19.000 0.007 0.000 1.028 176 A HN 0.405 8.579 8.150 0.040 0.000 0.498 177 V N 1.109 121.001 119.914 -0.036 0.000 3.379 177 V HA 0.294 nan 4.120 nan 0.000 0.249 177 V C -0.346 175.712 176.094 -0.060 0.000 1.184 177 V CA 0.410 62.673 62.300 -0.061 0.000 1.106 177 V CB 1.108 32.851 31.823 -0.133 0.000 0.826 177 V HN 0.729 8.886 8.190 -0.055 0.000 0.465 178 G N -4.086 104.659 108.800 -0.091 0.000 2.349 178 G HA2 0.383 nan 3.960 nan 0.000 0.294 178 G HA3 0.383 nan 3.960 nan 0.000 0.294 178 G C -3.556 171.355 174.900 0.020 0.000 1.380 178 G CA 0.777 45.887 45.100 0.017 0.000 0.811 178 G HN -0.793 7.434 8.290 -0.105 0.000 0.519 179 L N -1.084 120.212 121.223 0.121 0.000 2.341 179 L HA 0.776 nan 4.340 nan 0.000 0.278 179 L C -0.888 176.137 176.870 0.259 0.000 1.005 179 L CA -1.661 53.269 54.840 0.150 0.000 0.818 179 L CB 2.850 44.979 42.059 0.117 0.000 1.259 179 L HN 0.219 8.453 8.230 0.178 0.103 0.418 180 F N 5.146 125.160 119.950 0.108 0.000 2.590 180 F HA -0.137 nan 4.527 nan 0.000 0.389 180 F C -1.305 174.593 175.800 0.163 0.000 1.049 180 F CA 1.024 59.109 58.000 0.143 0.000 1.199 180 F CB 0.850 39.910 39.000 0.100 0.000 1.058 180 F HN 0.756 9.264 8.300 0.346 0.000 0.556 181 R N 7.893 128.236 120.500 -0.261 0.000 2.084 181 R HA 0.252 nan 4.340 nan 0.000 0.209 181 R C -1.317 174.674 176.300 -0.514 0.000 1.173 181 R CA 0.774 56.731 56.100 -0.239 0.000 1.053 181 R CB 2.597 32.850 30.300 -0.080 0.000 0.948 181 R HN 0.540 8.739 8.270 -0.117 0.000 0.460 182 A N -3.045 119.366 122.820 -0.681 0.000 2.606 182 A HA 0.284 nan 4.320 nan 0.000 0.293 182 A C -2.809 174.592 177.584 -0.306 0.000 1.082 182 A CA -0.866 50.839 52.037 -0.553 0.000 0.685 182 A CB 3.196 22.035 19.000 -0.269 0.000 1.284 182 A HN -0.082 7.757 8.150 -0.517 0.000 0.408 183 A N -0.319 122.501 122.820 0.001 0.000 2.304 183 A HA 0.656 nan 4.320 nan 0.000 0.301 183 A C -0.507 177.145 177.584 0.113 0.000 1.132 183 A CA -1.231 50.960 52.037 0.256 0.000 0.819 183 A CB 1.248 20.470 19.000 0.369 0.000 1.094 183 A HN 0.089 8.223 8.150 -0.026 0.000 0.492 184 V N 2.470 122.452 119.914 0.114 0.000 2.350 184 V HA 0.335 nan 4.120 nan 0.000 0.276 184 V C -1.136 174.994 176.094 0.060 0.000 1.028 184 V CA -0.223 62.114 62.300 0.062 0.000 0.860 184 V CB -0.111 31.742 31.823 0.051 0.000 0.990 184 V HN 0.530 8.702 8.190 0.155 0.111 0.453 185 C N 2.050 121.377 119.300 0.045 0.000 3.340 185 C HA 0.859 nan 4.460 nan 0.000 0.333 185 C C -1.422 173.586 174.990 0.029 0.000 1.464 185 C CA -2.082 56.962 59.018 0.042 0.000 1.337 185 C CB 3.405 31.178 27.740 0.055 0.000 1.740 185 C HN 0.515 8.766 8.230 0.035 0.000 0.450 186 T N -1.460 113.111 114.554 0.029 0.000 3.291 186 T HA 0.229 nan 4.350 nan 0.000 0.344 186 T C -1.153 173.562 174.700 0.025 0.000 1.293 186 T CA 0.430 62.543 62.100 0.022 0.000 1.108 186 T CB 1.175 70.053 68.868 0.018 0.000 1.231 186 T HN 0.017 8.277 8.240 0.033 0.000 0.474 187 R N 2.110 122.623 120.500 0.023 0.000 3.963 187 R HA -0.240 nan 4.340 nan 0.000 0.394 187 R C -0.318 176.000 176.300 0.030 0.000 1.131 187 R CA 0.579 56.693 56.100 0.024 0.000 1.059 187 R CB -2.212 28.102 30.300 0.022 0.000 1.614 187 R HN 0.754 9.036 8.270 0.020 0.000 0.546 188 G N -5.955 102.867 108.800 0.036 0.000 2.143 188 G HA2 -0.418 nan 3.960 nan 0.000 0.249 188 G HA3 -0.418 nan 3.960 nan 0.000 0.249 188 G C -1.931 173.002 174.900 0.054 0.000 0.981 188 G CA -0.160 44.967 45.100 0.045 0.000 0.665 188 G HN -0.230 8.022 8.290 0.033 0.058 0.528 189 V N 1.614 121.557 119.914 0.049 0.000 2.378 189 V HA 0.422 nan 4.120 nan 0.000 0.288 189 V C -1.225 174.899 176.094 0.050 0.000 1.016 189 V CA -1.924 60.407 62.300 0.051 0.000 0.840 189 V CB 1.118 32.966 31.823 0.041 0.000 0.994 189 V HN -0.673 7.499 8.190 0.041 0.042 0.431 190 A N 7.891 130.746 122.820 0.058 0.000 2.444 190 A HA 0.205 nan 4.320 nan 0.000 0.273 190 A C -1.047 176.559 177.584 0.036 0.000 1.136 190 A CA 0.500 52.573 52.037 0.059 0.000 0.799 190 A CB 0.157 19.200 19.000 0.071 0.000 1.081 190 A HN 1.020 9.130 8.150 0.066 0.080 0.509 191 K N 3.454 123.877 120.400 0.039 0.000 2.391 191 K HA 0.348 nan 4.320 nan 0.000 0.197 191 K C -1.351 175.268 176.600 0.032 0.000 1.087 191 K CA 0.194 56.497 56.287 0.026 0.000 1.012 191 K CB 2.264 34.778 32.500 0.024 0.000 0.925 191 K HN 0.548 8.826 8.250 0.048 0.000 0.547 192 A N -2.698 120.155 122.820 0.055 0.000 2.569 192 A HA 0.866 nan 4.320 nan 0.000 0.290 192 A C -2.595 175.071 177.584 0.137 0.000 1.136 192 A CA -1.166 50.917 52.037 0.076 0.000 0.710 192 A CB 3.624 22.661 19.000 0.061 0.000 1.303 192 A HN -0.473 7.716 8.150 0.065 0.000 0.413 193 V N -5.528 114.502 119.914 0.193 0.000 2.623 193 V HA 0.663 nan 4.120 nan 0.000 0.304 193 V C -2.020 174.263 176.094 0.314 0.000 1.054 193 V CA -2.011 60.494 62.300 0.342 0.000 0.882 193 V CB 2.636 34.736 31.823 0.461 0.000 1.002 193 V HN 0.513 8.807 8.190 0.173 0.000 0.424 194 D N 7.035 127.543 120.400 0.179 0.000 2.312 194 D HA 0.566 nan 4.640 nan 0.000 0.252 194 D C -1.280 175.080 176.300 0.101 0.000 1.150 194 D CA -0.130 53.888 54.000 0.031 0.000 0.870 194 D CB 1.243 42.003 40.800 -0.066 0.000 1.153 194 D HN 0.439 8.803 8.370 0.143 0.092 0.457 195 F N -0.876 119.085 119.950 0.018 0.000 2.631 195 F HA 0.887 nan 4.527 nan 0.000 0.328 195 F C -1.584 174.207 175.800 -0.015 0.000 1.067 195 F CA -2.819 55.195 58.000 0.023 0.000 0.969 195 F CB 3.551 42.602 39.000 0.085 0.000 1.332 195 F HN 0.024 7.938 8.300 -0.460 0.109 0.490 196 I N 1.095 121.801 120.570 0.228 0.000 2.291 196 I HA 0.255 nan 4.170 nan 0.000 0.290 196 I C -1.632 174.590 176.117 0.176 0.000 1.050 196 I CA -2.777 58.568 61.300 0.075 0.000 1.245 196 I CB 0.114 38.126 38.000 0.019 0.000 1.405 196 I HN 0.623 8.916 8.210 0.316 0.107 0.478 197 P HA -0.047 nan 4.420 nan 0.000 0.267 197 P C 0.481 177.781 177.300 -0.000 0.000 1.200 197 P CA -0.048 63.143 63.100 0.151 0.000 0.772 197 P CB 0.143 31.868 31.700 0.041 0.000 0.855 198 V N 3.194 123.099 119.914 -0.016 0.000 2.469 198 V HA -0.516 nan 4.120 nan 0.000 0.251 198 V C 1.721 177.725 176.094 -0.151 0.000 1.064 198 V CA 4.442 66.669 62.300 -0.121 0.000 1.066 198 V CB -0.953 30.821 31.823 -0.082 0.000 0.667 198 V HN 0.031 8.247 8.190 0.043 0.000 0.461 199 E N -1.540 118.607 120.200 -0.089 0.000 2.130 199 E HA -0.453 nan 4.350 nan 0.000 0.196 199 E C 1.849 178.372 176.600 -0.129 0.000 0.998 199 E CA 2.864 59.210 56.400 -0.090 0.000 0.806 199 E CB -1.151 28.515 29.700 -0.056 0.000 0.738 199 E HN 0.417 8.732 8.360 -0.046 0.018 0.459 200 N N -0.953 117.658 118.700 -0.147 0.000 2.309 200 N HA -0.229 nan 4.740 nan 0.000 0.182 200 N C 2.075 177.424 175.510 -0.269 0.000 1.018 200 N CA 2.294 55.243 53.050 -0.169 0.000 0.876 200 N CB 0.167 38.565 38.487 -0.147 0.000 0.972 200 N HN -0.178 7.989 8.380 -0.127 0.136 0.434 201 L N -0.535 120.441 121.223 -0.412 0.000 2.005 201 L HA -0.356 nan 4.340 nan 0.000 0.207 201 L C 1.878 178.492 176.870 -0.426 0.000 1.072 201 L CA 3.292 57.681 54.840 -0.751 0.000 0.744 201 L CB -0.232 41.219 42.059 -1.013 0.000 0.895 201 L HN 0.000 7.857 8.230 -0.351 0.163 0.433 202 E N -1.539 118.510 120.200 -0.252 0.000 2.110 202 E HA -0.310 nan 4.350 nan 0.000 0.193 202 E C 2.481 179.019 176.600 -0.103 0.000 0.988 202 E CA 3.096 59.416 56.400 -0.133 0.000 0.804 202 E CB -0.284 29.364 29.700 -0.086 0.000 0.745 202 E HN -0.514 7.697 8.360 -0.250 0.000 0.458 203 T N 1.555 116.044 114.554 -0.109 0.000 2.746 203 T HA -0.196 nan 4.350 nan 0.000 0.267 203 T C 2.729 177.394 174.700 -0.057 0.000 1.039 203 T CA 4.335 66.392 62.100 -0.073 0.000 1.142 203 T CB -0.486 68.336 68.868 -0.076 0.000 0.866 203 T HN -0.124 8.036 8.240 -0.133 0.000 0.444 204 T N 4.638 119.143 114.554 -0.082 0.000 2.833 204 T HA -0.174 nan 4.350 nan 0.000 0.269 204 T C 1.201 175.910 174.700 0.014 0.000 1.054 204 T CA 3.753 65.847 62.100 -0.011 0.000 1.135 204 T CB -0.403 68.478 68.868 0.021 0.000 0.869 204 T HN -0.068 7.897 8.240 -0.144 0.188 0.466 205 M N -2.879 116.660 119.600 -0.100 0.000 2.419 205 M HA -0.118 nan 4.480 nan 0.000 0.264 205 M C 0.353 176.681 176.300 0.047 0.000 1.082 205 M CA 1.925 57.127 55.300 -0.163 0.000 1.119 205 M CB 0.347 32.774 32.600 -0.289 0.000 1.398 205 M HN -0.662 7.430 8.290 -0.121 0.126 0.453 206 R N 0.000 120.514 120.500 0.023 0.000 2.786 206 R HA 0.000 nan 4.340 nan 0.000 0.208 206 R CA 0.000 56.123 56.100 0.038 0.000 0.921 206 R CB 0.000 30.307 30.300 0.012 0.000 0.687 206 R HN 0.000 8.113 8.270 -0.007 0.153 0.535