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 1tdl_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMGDNSAA NLLLATVGGP AGLTAFLRQI GDNVTRLDRW ETELNEALPG DATA SEQUENCE DARDTTTPAS MAATLRKLLT SQRLSARSQR QLLQWMVDDR VAGPLIRSVL DATA SEQUENCE PAGWFIADKT GAGXERGARG IVALLGPXNN KAERIVVIYL RDTPASMAER DATA SEQUENCE NQQIAGIGAA LIEHWQR 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.725 174.600 0.208 0.000 1.055 26 S CA 0.000 58.242 58.200 0.070 0.000 1.107 26 S CB 0.000 63.214 63.200 0.023 0.000 0.593 27 P HA 0.299 nan 4.420 nan 0.000 0.289 27 P C -0.926 176.388 177.300 0.024 0.000 1.299 27 P CA -0.496 62.636 63.100 0.053 0.000 0.766 27 P CB 0.376 32.068 31.700 -0.013 0.000 1.226 28 Q N -0.128 119.565 119.800 -0.178 0.000 2.432 28 Q HA 0.045 4.382 4.340 -0.006 0.000 0.264 28 Q C -1.517 174.456 176.000 -0.044 0.000 1.035 28 Q CA -1.086 54.592 55.803 -0.208 0.000 0.908 28 Q CB -0.657 27.954 28.738 -0.212 0.000 1.280 28 Q HN 0.298 nan 8.270 nan 0.000 0.455 29 P HA -0.210 nan 4.420 nan 0.000 0.215 29 P C 1.381 178.630 177.300 -0.085 0.000 1.163 29 P CA 0.942 64.037 63.100 -0.007 0.000 0.894 29 P CB 0.122 31.829 31.700 0.011 0.000 0.791 30 L N -0.290 120.874 121.223 -0.099 0.000 2.083 30 L HA -0.160 4.177 4.340 -0.006 0.000 0.209 30 L C 2.043 178.770 176.870 -0.239 0.000 1.083 30 L CA 1.996 56.735 54.840 -0.168 0.000 0.752 30 L CB -1.357 40.647 42.059 -0.092 0.000 0.899 30 L HN -0.090 nan 8.230 nan 0.000 0.433 31 E N -0.890 119.213 120.200 -0.161 0.000 2.106 31 E HA -0.242 4.105 4.350 -0.006 0.000 0.192 31 E C 2.086 178.592 176.600 -0.156 0.000 0.984 31 E CA 0.918 57.227 56.400 -0.152 0.000 0.806 31 E CB -0.180 29.458 29.700 -0.103 0.000 0.750 31 E HN 0.511 nan 8.360 nan 0.000 0.458 32 Q N 0.907 120.630 119.800 -0.129 0.000 2.079 32 Q HA -0.041 4.296 4.340 -0.006 0.000 0.200 32 Q C 2.125 178.026 176.000 -0.164 0.000 0.974 32 Q CA 1.085 56.823 55.803 -0.109 0.000 0.840 32 Q CB -0.362 28.339 28.738 -0.062 0.000 0.898 32 Q HN 0.295 nan 8.270 nan 0.000 0.430 33 I N 0.194 120.616 120.570 -0.245 0.000 2.208 33 I HA -0.333 3.834 4.170 -0.006 0.000 0.245 33 I C 2.167 178.025 176.117 -0.431 0.000 1.097 33 I CA 1.503 62.590 61.300 -0.355 0.000 1.363 33 I CB -0.250 37.423 38.000 -0.545 0.000 1.051 33 I HN 0.202 nan 8.210 nan 0.000 0.413 34 K N 0.217 120.320 120.400 -0.496 0.000 2.057 34 K HA -0.196 4.120 4.320 -0.006 0.000 0.207 34 K C 2.086 178.584 176.600 -0.170 0.000 1.049 34 K CA 1.220 57.275 56.287 -0.387 0.000 0.931 34 K CB -0.309 31.987 32.500 -0.339 0.000 0.714 34 K HN 0.112 nan 8.250 nan 0.000 0.440 35 L N 1.278 122.418 121.223 -0.139 0.000 2.079 35 L HA -0.184 4.153 4.340 -0.006 0.000 0.210 35 L C 2.005 178.843 176.870 -0.054 0.000 1.081 35 L CA 1.689 56.484 54.840 -0.075 0.000 0.752 35 L CB -0.396 41.624 42.059 -0.065 0.000 0.896 35 L HN 0.026 nan 8.230 nan 0.000 0.433 36 S N -0.711 114.947 115.700 -0.070 0.000 2.368 36 S HA -0.179 4.287 4.470 -0.006 0.000 0.225 36 S C 1.797 176.398 174.600 0.001 0.000 1.030 36 S CA 1.395 59.574 58.200 -0.035 0.000 0.999 36 S CB -0.268 62.904 63.200 -0.045 0.000 0.844 36 S HN 0.543 nan 8.310 nan 0.000 0.459 37 E N 0.949 121.154 120.200 0.008 0.000 2.072 37 E HA -0.067 4.280 4.350 -0.006 0.000 0.191 37 E C 2.282 178.916 176.600 0.056 0.000 0.985 37 E CA 1.072 57.516 56.400 0.074 0.000 0.801 37 E CB -0.144 29.643 29.700 0.145 0.000 0.750 37 E HN 0.342 nan 8.360 nan 0.000 0.452 38 S N 1.168 116.884 115.700 0.028 0.000 2.359 38 S HA -0.207 4.260 4.470 -0.006 0.000 0.224 38 S C 1.977 176.589 174.600 0.021 0.000 1.035 38 S CA 1.213 59.427 58.200 0.024 0.000 1.018 38 S CB -0.192 63.013 63.200 0.008 0.000 0.876 38 S HN 0.280 nan 8.310 nan 0.000 0.448 39 Q N 0.219 120.026 119.800 0.012 0.000 2.119 39 Q HA 0.083 4.419 4.340 -0.006 0.000 0.201 39 Q C 2.009 178.021 176.000 0.019 0.000 0.972 39 Q CA 0.894 56.703 55.803 0.011 0.000 0.847 39 Q CB -0.199 28.540 28.738 0.001 0.000 0.903 39 Q HN 0.465 nan 8.270 nan 0.000 0.433 40 L N -0.723 120.517 121.223 0.028 0.000 2.375 40 L HA 0.059 4.395 4.340 -0.006 0.000 0.215 40 L C 0.700 177.597 176.870 0.045 0.000 1.108 40 L CA 0.057 54.920 54.840 0.038 0.000 0.830 40 L CB 0.239 42.327 42.059 0.049 0.000 0.959 40 L HN 0.044 nan 8.230 nan 0.000 0.457 41 S N -0.552 115.178 115.700 0.050 0.000 3.490 41 S HA -0.141 4.325 4.470 -0.006 0.000 0.301 41 S C 0.451 175.090 174.600 0.065 0.000 1.233 41 S CA 0.495 58.726 58.200 0.052 0.000 0.914 41 S CB -1.609 61.613 63.200 0.038 0.000 1.047 41 S HN 0.692 nan 8.310 nan 0.000 0.602 42 G N -0.172 108.680 108.800 0.086 0.000 2.788 42 G HA2 0.701 4.658 3.960 -0.006 0.000 0.293 42 G HA3 0.701 4.658 3.960 -0.006 0.000 0.293 42 G C -0.875 174.122 174.900 0.163 0.000 1.305 42 G CA -0.939 44.227 45.100 0.109 0.000 1.005 42 G HN 0.287 nan 8.290 nan 0.000 0.496 43 R N -0.453 120.168 120.500 0.202 0.000 2.297 43 R HA 0.559 4.896 4.340 -0.006 0.000 0.308 43 R C -1.028 175.556 176.300 0.472 0.000 1.029 43 R CA -0.322 55.963 56.100 0.308 0.000 0.929 43 R CB 1.315 31.739 30.300 0.206 0.000 1.046 43 R HN 0.232 nan 8.270 nan 0.000 0.461 44 V N 2.868 123.083 119.914 0.502 0.000 2.555 44 V HA 0.581 4.698 4.120 -0.006 0.000 0.302 44 V C 0.295 176.620 176.094 0.384 0.000 1.038 44 V CA -0.700 61.825 62.300 0.374 0.000 0.887 44 V CB 1.898 33.879 31.823 0.263 0.000 0.991 44 V HN 0.949 nan 8.190 nan 0.000 0.434 45 G N 4.043 112.717 108.800 -0.210 0.000 2.544 45 G HA2 0.731 4.687 3.960 -0.006 0.000 0.313 45 G HA3 0.731 4.687 3.960 -0.006 0.000 0.313 45 G C -1.064 173.748 174.900 -0.145 0.000 1.316 45 G CA -0.473 44.394 45.100 -0.388 0.000 0.944 45 G HN 0.609 nan 8.290 nan 0.000 0.489 46 M N 2.171 121.810 119.600 0.067 0.000 2.520 46 M HA 0.783 5.260 4.480 -0.006 0.000 0.283 46 M C -2.238 174.104 176.300 0.070 0.000 1.237 46 M CA -0.976 54.351 55.300 0.045 0.000 0.885 46 M CB 2.672 35.315 32.600 0.071 0.000 1.727 46 M HN 0.456 nan 8.290 nan 0.000 0.468 47 I N 1.945 122.533 120.570 0.031 0.000 2.722 47 I HA 0.382 4.549 4.170 -0.006 0.000 0.292 47 I C -1.700 174.428 176.117 0.018 0.000 1.267 47 I CA 0.125 61.446 61.300 0.036 0.000 1.036 47 I CB 2.284 40.307 38.000 0.038 0.000 1.281 47 I HN 0.755 nan 8.210 nan 0.000 0.423 48 E N 8.435 128.640 120.200 0.009 0.000 2.216 48 E HA 0.585 4.932 4.350 -0.006 0.000 0.260 48 E C -1.777 174.808 176.600 -0.026 0.000 0.880 48 E CA -0.720 55.673 56.400 -0.012 0.000 0.765 48 E CB 1.445 31.118 29.700 -0.044 0.000 1.174 48 E HN 0.705 nan 8.360 nan 0.000 0.417 49 M N 4.549 124.140 119.600 -0.015 0.000 2.386 49 M HA 0.284 4.761 4.480 -0.006 0.000 0.293 49 M C -1.365 174.925 176.300 -0.016 0.000 1.120 49 M CA -0.737 54.553 55.300 -0.017 0.000 0.909 49 M CB 2.026 34.629 32.600 0.004 0.000 1.661 49 M HN 0.528 nan 8.290 nan 0.000 0.452 50 D N 3.592 123.974 120.400 -0.030 0.000 2.417 50 D HA 0.013 4.650 4.640 -0.006 0.000 0.250 50 D C 0.696 176.993 176.300 -0.005 0.000 1.166 50 D CA -0.035 53.952 54.000 -0.021 0.000 0.881 50 D CB 1.184 41.966 40.800 -0.031 0.000 1.164 50 D HN 0.732 nan 8.370 nan 0.000 0.467 51 L N 5.797 127.022 121.223 0.003 0.000 2.056 51 L HA -0.080 4.256 4.340 -0.006 0.000 0.207 51 L C 2.174 179.040 176.870 -0.008 0.000 1.078 51 L CA 2.170 57.010 54.840 -0.001 0.000 0.749 51 L CB -0.680 41.371 42.059 -0.012 0.000 0.901 51 L HN 0.574 nan 8.230 nan 0.000 0.433 52 A N -1.198 121.614 122.820 -0.014 0.000 1.898 52 A HA -0.150 4.167 4.320 -0.006 0.000 0.216 52 A C 2.404 179.982 177.584 -0.010 0.000 1.181 52 A CA 1.972 54.000 52.037 -0.014 0.000 0.620 52 A CB -0.755 18.234 19.000 -0.018 0.000 0.819 52 A HN 0.631 nan 8.150 nan 0.000 0.442 53 S N -3.422 112.271 115.700 -0.011 0.000 2.506 53 S HA 0.422 4.888 4.470 -0.006 0.000 0.219 53 S C 1.402 175.997 174.600 -0.008 0.000 1.031 53 S CA 1.175 59.370 58.200 -0.010 0.000 0.911 53 S CB 0.280 63.472 63.200 -0.013 0.000 0.812 53 S HN 1.932 nan 8.310 nan 0.000 0.497 54 G N 1.860 110.656 108.800 -0.008 0.000 2.157 54 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.239 54 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.239 54 G C 0.064 174.958 174.900 -0.009 0.000 0.982 54 G CA 0.066 45.163 45.100 -0.005 0.000 0.650 54 G HN 0.723 nan 8.290 nan 0.000 0.527 55 R N 1.257 121.747 120.500 -0.016 0.000 2.484 55 R HA 0.302 4.638 4.340 -0.006 0.000 0.293 55 R C -0.408 175.877 176.300 -0.026 0.000 1.023 55 R CA 0.748 56.834 56.100 -0.022 0.000 1.037 55 R CB -0.007 30.275 30.300 -0.031 0.000 0.951 55 R HN 0.123 nan 8.270 nan 0.000 0.418 56 T N 6.637 121.179 114.554 -0.019 0.000 2.749 56 T HA 0.158 4.504 4.350 -0.006 0.000 0.295 56 T C 1.055 175.738 174.700 -0.027 0.000 0.936 56 T CA -0.504 61.586 62.100 -0.016 0.000 1.060 56 T CB 1.017 69.884 68.868 -0.001 0.000 0.904 56 T HN 0.497 nan 8.240 nan 0.000 0.500 57 L N 2.753 123.949 121.223 -0.045 0.000 2.189 57 L HA 0.232 4.568 4.340 -0.006 0.000 0.199 57 L C 1.279 178.128 176.870 -0.035 0.000 1.074 57 L CA 0.928 55.731 54.840 -0.062 0.000 0.783 57 L CB 0.025 42.009 42.059 -0.124 0.000 0.955 57 L HN 0.527 nan 8.230 nan 0.000 0.460 58 T N 0.105 114.647 114.554 -0.020 0.000 2.848 58 T HA 0.789 5.136 4.350 -0.006 0.000 0.285 58 T C -0.819 173.913 174.700 0.053 0.000 0.995 58 T CA -0.521 61.589 62.100 0.017 0.000 0.970 58 T CB 1.915 70.787 68.868 0.007 0.000 0.976 58 T HN 0.113 nan 8.240 nan 0.000 0.441 59 A N 3.060 125.938 122.820 0.097 0.000 2.402 59 A HA 0.681 4.998 4.320 -0.006 0.000 0.291 59 A C -1.650 176.069 177.584 0.225 0.000 1.051 59 A CA -0.795 51.315 52.037 0.121 0.000 0.716 59 A CB 1.348 20.390 19.000 0.071 0.000 1.223 59 A HN 0.857 nan 8.150 nan 0.000 0.425 60 W N 4.299 125.609 121.300 0.016 0.000 2.715 60 W HA 0.417 5.073 4.660 -0.006 0.000 0.331 60 W C -0.145 176.414 176.519 0.066 0.000 1.031 60 W CA -0.609 56.755 57.345 0.032 0.000 1.237 60 W CB 0.948 30.421 29.460 0.021 0.000 1.378 60 W HN 0.965 nan 8.180 nan 0.000 0.454 61 R N 2.646 122.842 120.500 -0.507 0.000 3.502 61 R HA -0.252 4.085 4.340 -0.006 0.000 0.266 61 R C 1.109 177.418 176.300 0.015 0.000 1.077 61 R CA 0.861 56.783 56.100 -0.297 0.000 0.718 61 R CB -1.765 28.388 30.300 -0.245 0.000 1.120 61 R HN 0.492 nan 8.270 nan 0.000 0.457 62 A N 0.223 123.047 122.820 0.008 0.000 2.121 62 A HA -0.135 4.181 4.320 -0.006 0.000 0.218 62 A C 1.294 178.922 177.584 0.074 0.000 1.154 62 A CA 1.362 53.437 52.037 0.063 0.000 0.679 62 A CB 0.094 19.123 19.000 0.050 0.000 0.795 62 A HN 0.331 nan 8.150 nan 0.000 0.458 63 D N -0.213 120.212 120.400 0.043 0.000 2.402 63 D HA 0.119 4.755 4.640 -0.006 0.000 0.216 63 D C -0.070 176.250 176.300 0.033 0.000 1.128 63 D CA 0.038 54.058 54.000 0.033 0.000 0.833 63 D CB 0.324 41.123 40.800 -0.001 0.000 0.971 63 D HN 0.574 nan 8.370 nan 0.000 0.503 64 E N 0.861 121.110 120.200 0.082 0.000 2.283 64 E HA 0.347 4.693 4.350 -0.006 0.000 0.271 64 E C 0.158 176.784 176.600 0.044 0.000 1.031 64 E CA -0.576 55.834 56.400 0.015 0.000 0.868 64 E CB 1.877 31.560 29.700 -0.028 0.000 1.094 64 E HN -0.142 nan 8.360 nan 0.000 0.401 65 R N 1.461 121.868 120.500 -0.157 0.000 2.441 65 R HA 0.377 4.714 4.340 -0.006 0.000 0.284 65 R C -0.852 175.191 176.300 -0.427 0.000 1.070 65 R CA 0.110 56.116 56.100 -0.156 0.000 1.047 65 R CB 0.464 30.672 30.300 -0.154 0.000 1.016 65 R HN 0.312 nan 8.270 nan 0.000 0.477 66 F N 2.167 122.018 119.950 -0.166 0.000 2.591 66 F HA 0.340 4.864 4.527 -0.005 0.000 0.309 66 F C -2.156 173.451 175.800 -0.323 0.000 1.098 66 F CA -2.765 55.100 58.000 -0.224 0.000 0.937 66 F CB 2.032 40.861 39.000 -0.285 0.000 1.250 66 F HN 0.309 nan 8.300 nan 0.000 0.447 67 P HA 0.214 nan 4.420 nan 0.000 0.267 67 P C 0.486 177.688 177.300 -0.164 0.000 1.205 67 P CA 0.117 63.167 63.100 -0.083 0.000 0.765 67 P CB 0.621 32.314 31.700 -0.011 0.000 0.828 68 M N 2.076 121.604 119.600 -0.120 0.000 2.254 68 M HA -0.061 4.415 4.480 -0.006 0.000 0.265 68 M C 0.934 177.348 176.300 0.191 0.000 1.066 68 M CA 1.304 56.597 55.300 -0.011 0.000 1.123 68 M CB -0.428 32.231 32.600 0.099 0.000 1.388 68 M HN 0.445 nan 8.290 nan 0.000 0.425 69 M N -1.487 118.197 119.600 0.140 0.000 7.319 69 M HA -0.338 4.139 4.480 -0.006 0.000 0.133 69 M C 1.014 177.504 176.300 0.318 0.000 0.480 69 M CA 1.043 56.452 55.300 0.182 0.000 1.311 69 M CB -1.260 31.444 32.600 0.174 0.000 0.421 69 M HN 0.036 nan 8.290 nan 0.000 0.169 70 S N -0.141 115.720 115.700 0.267 0.000 2.547 70 S HA -0.080 4.386 4.470 -0.006 0.000 0.235 70 S C 1.535 176.216 174.600 0.135 0.000 0.980 70 S CA 1.454 59.803 58.200 0.248 0.000 0.941 70 S CB -0.759 62.518 63.200 0.129 0.000 0.763 70 S HN 0.788 nan 8.310 nan 0.000 0.532 71 T N 0.286 114.962 114.554 0.202 0.000 3.007 71 T HA -0.112 4.235 4.350 -0.006 0.000 0.270 71 T C 1.518 176.293 174.700 0.126 0.000 1.107 71 T CA 0.781 62.972 62.100 0.152 0.000 1.118 71 T CB -0.835 68.180 68.868 0.245 0.000 0.889 71 T HN 0.585 nan 8.240 nan 0.000 0.506 72 F N 1.844 121.843 119.950 0.082 0.000 2.408 72 F HA 0.250 4.774 4.527 -0.004 0.000 0.300 72 F C 1.880 177.698 175.800 0.030 0.000 1.090 72 F CA 0.236 58.268 58.000 0.053 0.000 1.427 72 F CB -0.489 38.523 39.000 0.020 0.000 1.070 72 F HN 0.035 nan 8.300 nan 0.000 0.549 73 K N 0.834 120.649 120.400 -0.974 0.000 2.209 73 K HA -0.081 4.236 4.320 -0.006 0.000 0.204 73 K C 2.001 178.372 176.600 -0.382 0.000 1.048 73 K CA 1.307 57.057 56.287 -0.894 0.000 0.940 73 K CB -0.311 31.806 32.500 -0.639 0.000 0.729 73 K HN 0.310 nan 8.250 nan 0.000 0.451 74 V N 0.572 120.376 119.914 -0.184 0.000 2.379 74 V HA -0.187 3.930 4.120 -0.006 0.000 0.245 74 V C 2.165 178.264 176.094 0.008 0.000 1.044 74 V CA 1.306 63.582 62.300 -0.041 0.000 1.036 74 V CB -0.187 31.656 31.823 0.034 0.000 0.664 74 V HN 0.063 nan 8.190 nan 0.000 0.453 75 V N -0.047 119.887 119.914 0.034 0.000 2.358 75 V HA -0.227 3.889 4.120 -0.006 0.000 0.246 75 V C 2.397 178.520 176.094 0.049 0.000 1.047 75 V CA 1.952 64.325 62.300 0.121 0.000 1.035 75 V CB -0.585 31.354 31.823 0.193 0.000 0.658 75 V HN 0.525 nan 8.190 nan 0.000 0.452 76 L N 0.305 121.506 121.223 -0.037 0.000 1.990 76 L HA -0.226 4.111 4.340 -0.006 0.000 0.213 76 L C 2.330 179.115 176.870 -0.142 0.000 1.072 76 L CA 2.433 57.218 54.840 -0.092 0.000 0.755 76 L CB -1.015 40.932 42.059 -0.188 0.000 0.889 76 L HN 0.359 nan 8.230 nan 0.000 0.432 77 c N 0.301 118.820 118.600 -0.134 0.000 2.437 77 c HA 0.049 4.615 4.570 -0.006 0.000 0.283 77 c C 2.699 176.807 174.090 0.030 0.000 1.424 77 c CA 0.373 56.657 56.329 -0.075 0.000 1.782 77 c CB -2.011 40.413 42.510 -0.143 0.000 1.833 77 c HN 0.800 nan 8.230 nan 0.000 0.532 78 G N 0.449 109.258 108.800 0.015 0.000 2.403 78 G HA2 0.019 3.976 3.960 -0.006 0.000 0.216 78 G HA3 0.019 3.976 3.960 -0.006 0.000 0.216 78 G C 1.847 176.639 174.900 -0.180 0.000 1.154 78 G CA 0.889 46.023 45.100 0.057 0.000 0.784 78 G HN 0.573 nan 8.290 nan 0.000 0.538 79 A N 0.181 122.658 122.820 -0.573 0.000 1.930 79 A HA 0.144 4.461 4.320 -0.006 0.000 0.217 79 A C 2.567 179.867 177.584 -0.473 0.000 1.175 79 A CA 1.607 52.938 52.037 -1.177 0.000 0.627 79 A CB -0.481 17.821 19.000 -1.164 0.000 0.815 79 A HN 0.224 nan 8.150 nan 0.000 0.443 80 V N 0.168 119.938 119.914 -0.241 0.000 2.295 80 V HA -0.248 3.868 4.120 -0.006 0.000 0.246 80 V C 2.533 178.610 176.094 -0.029 0.000 1.049 80 V CA 1.919 64.160 62.300 -0.100 0.000 1.024 80 V CB -0.765 31.030 31.823 -0.046 0.000 0.648 80 V HN 0.572 nan 8.190 nan 0.000 0.447 81 L N 0.061 121.294 121.223 0.017 0.000 2.131 81 L HA -0.147 4.189 4.340 -0.006 0.000 0.210 81 L C 2.700 179.591 176.870 0.034 0.000 1.092 81 L CA 1.381 56.255 54.840 0.057 0.000 0.759 81 L CB -0.762 41.352 42.059 0.091 0.000 0.903 81 L HN 0.366 nan 8.230 nan 0.000 0.435 82 A N 0.192 123.019 122.820 0.012 0.000 1.902 82 A HA -0.210 4.107 4.320 -0.006 0.000 0.217 82 A C 2.389 179.998 177.584 0.042 0.000 1.181 82 A CA 1.481 53.558 52.037 0.067 0.000 0.623 82 A CB -0.431 18.661 19.000 0.153 0.000 0.818 82 A HN 0.305 nan 8.150 nan 0.000 0.443 83 R N -0.765 119.733 120.500 -0.003 0.000 2.096 83 R HA -0.069 4.267 4.340 -0.006 0.000 0.235 83 R C 2.022 178.334 176.300 0.020 0.000 1.127 83 R CA 1.386 57.491 56.100 0.008 0.000 0.968 83 R CB -0.465 29.826 30.300 -0.013 0.000 0.861 83 R HN 0.395 nan 8.270 nan 0.000 0.440 84 V N 1.385 121.312 119.914 0.022 0.000 2.295 84 V HA -0.244 3.873 4.120 -0.006 0.000 0.246 84 V C 1.518 177.628 176.094 0.026 0.000 1.049 84 V CA 1.919 64.235 62.300 0.027 0.000 1.024 84 V CB -0.415 31.428 31.823 0.034 0.000 0.648 84 V HN 0.267 nan 8.190 nan 0.000 0.447 85 D N 0.634 121.053 120.400 0.030 0.000 2.149 85 D HA -0.126 4.511 4.640 -0.006 0.000 0.198 85 D C 2.061 178.379 176.300 0.031 0.000 0.990 85 D CA 1.683 55.701 54.000 0.030 0.000 0.839 85 D CB -0.257 40.567 40.800 0.040 0.000 0.948 85 D HN 0.473 nan 8.370 nan 0.000 0.460 86 A N -0.487 122.354 122.820 0.036 0.000 2.206 86 A HA 0.362 4.678 4.320 -0.006 0.000 0.211 86 A C 1.798 179.398 177.584 0.028 0.000 1.158 86 A CA 1.240 53.297 52.037 0.035 0.000 0.761 86 A CB -0.179 18.847 19.000 0.043 0.000 0.801 86 A HN 0.274 nan 8.150 nan 0.000 0.473 87 G N -0.756 108.059 108.800 0.025 0.000 2.141 87 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.242 87 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.242 87 G C 0.229 175.143 174.900 0.022 0.000 0.982 87 G CA 0.450 45.563 45.100 0.022 0.000 0.662 87 G HN 0.468 nan 8.290 nan 0.000 0.527 88 D N 0.048 120.462 120.400 0.024 0.000 2.349 88 D HA 0.314 4.951 4.640 -0.006 0.000 0.214 88 D C 0.818 177.131 176.300 0.021 0.000 1.063 88 D CA 0.950 54.964 54.000 0.023 0.000 0.847 88 D CB 0.876 41.691 40.800 0.025 0.000 0.933 88 D HN 0.591 nan 8.370 nan 0.000 0.513 89 E N 0.170 120.382 120.200 0.021 0.000 2.407 89 E HA 0.299 4.646 4.350 -0.006 0.000 0.279 89 E C -1.805 174.810 176.600 0.025 0.000 1.012 89 E CA -0.543 55.870 56.400 0.022 0.000 0.800 89 E CB 1.467 31.177 29.700 0.017 0.000 1.276 89 E HN -0.225 nan 8.360 nan 0.000 0.452 90 Q N 2.226 122.042 119.800 0.027 0.000 2.331 90 Q HA 0.433 4.769 4.340 -0.006 0.000 0.272 90 Q C 0.293 176.316 176.000 0.038 0.000 1.062 90 Q CA -0.519 55.302 55.803 0.030 0.000 0.806 90 Q CB 2.062 30.815 28.738 0.025 0.000 1.312 90 Q HN 0.541 nan 8.270 nan 0.000 0.431 91 L N 1.090 122.343 121.223 0.051 0.000 2.275 91 L HA -0.155 4.182 4.340 -0.006 0.000 0.215 91 L C 1.144 178.045 176.870 0.052 0.000 1.119 91 L CA 1.141 56.026 54.840 0.075 0.000 0.790 91 L CB 0.003 42.126 42.059 0.108 0.000 0.919 91 L HN 0.717 nan 8.230 nan 0.000 0.443 92 E N -0.244 119.977 120.200 0.035 0.000 2.285 92 E HA -0.070 4.277 4.350 -0.006 0.000 0.194 92 E C 0.929 177.537 176.600 0.015 0.000 0.997 92 E CA 0.018 56.431 56.400 0.023 0.000 0.845 92 E CB -0.011 29.700 29.700 0.019 0.000 0.782 92 E HN 0.183 nan 8.360 nan 0.000 0.491 93 R N 2.165 122.676 120.500 0.018 0.000 2.486 93 R HA -0.056 4.281 4.340 -0.006 0.000 0.303 93 R C -0.413 175.885 176.300 -0.003 0.000 0.958 93 R CA 0.284 56.393 56.100 0.015 0.000 1.077 93 R CB 0.309 30.622 30.300 0.021 0.000 0.921 93 R HN -0.193 nan 8.270 nan 0.000 0.406 94 K N 5.158 125.549 120.400 -0.014 0.000 2.276 94 K HA 0.192 4.509 4.320 -0.006 0.000 0.283 94 K C -0.205 176.331 176.600 -0.108 0.000 1.044 94 K CA -0.368 55.868 56.287 -0.085 0.000 0.944 94 K CB 0.901 33.344 32.500 -0.094 0.000 1.012 94 K HN 0.470 nan 8.250 nan 0.000 0.472 95 I N 4.481 124.968 120.570 -0.138 0.000 2.362 95 I HA 0.183 4.349 4.170 -0.006 0.000 0.289 95 I C 0.305 176.352 176.117 -0.116 0.000 0.994 95 I CA -0.637 60.637 61.300 -0.043 0.000 1.158 95 I CB 1.030 39.063 38.000 0.056 0.000 1.315 95 I HN 0.340 nan 8.210 nan 0.000 0.451 96 H N 7.118 126.245 119.070 0.095 0.000 2.488 96 H HA 0.431 4.983 4.556 -0.006 0.000 0.322 96 H C -0.782 174.585 175.328 0.065 0.000 1.078 96 H CA -0.123 55.922 56.048 -0.007 0.000 1.260 96 H CB 1.450 31.188 29.762 -0.039 0.000 1.425 96 H HN 0.513 nan 8.280 nan 0.000 0.471 97 Y N 0.169 120.523 120.300 0.090 0.000 2.662 97 Y HA 0.675 5.220 4.550 -0.007 0.000 0.335 97 Y C -0.260 175.670 175.900 0.052 0.000 1.066 97 Y CA -1.443 56.690 58.100 0.055 0.000 1.116 97 Y CB 1.210 39.685 38.460 0.025 0.000 1.308 97 Y HN 0.308 nan 8.280 nan 0.000 0.502 98 R N 0.070 120.688 120.500 0.197 0.000 2.873 98 R HA 0.280 4.617 4.340 -0.006 0.000 0.264 98 R C 0.668 177.053 176.300 0.142 0.000 1.026 98 R CA -0.979 55.178 56.100 0.096 0.000 1.002 98 R CB 1.778 32.113 30.300 0.059 0.000 1.174 98 R HN 0.922 nan 8.270 nan 0.000 0.488 99 Q N 1.163 121.009 119.800 0.077 0.000 2.135 99 Q HA -0.237 4.099 4.340 -0.006 0.000 0.204 99 Q C 1.609 177.644 176.000 0.058 0.000 0.981 99 Q CA 1.978 57.825 55.803 0.073 0.000 0.856 99 Q CB 0.216 28.975 28.738 0.035 0.000 0.902 99 Q HN 0.595 nan 8.270 nan 0.000 0.425 100 Q N -0.759 119.065 119.800 0.041 0.000 2.437 100 Q HA -0.146 4.191 4.340 -0.006 0.000 0.210 100 Q C 0.521 176.530 176.000 0.014 0.000 0.972 100 Q CA 1.146 56.961 55.803 0.019 0.000 0.903 100 Q CB 0.131 28.873 28.738 0.007 0.000 0.967 100 Q HN 0.369 nan 8.270 nan 0.000 0.486 101 D N 0.983 121.408 120.400 0.042 0.000 2.323 101 D HA 0.104 4.741 4.640 -0.006 0.000 0.209 101 D C 0.436 176.737 176.300 0.001 0.000 0.973 101 D CA 0.271 54.282 54.000 0.019 0.000 0.874 101 D CB 0.245 41.084 40.800 0.065 0.000 0.930 101 D HN 0.270 nan 8.370 nan 0.000 0.521 102 L N 1.458 122.698 121.223 0.028 0.000 2.426 102 L HA 0.181 4.518 4.340 -0.006 0.000 0.271 102 L C 0.662 177.537 176.870 0.008 0.000 1.169 102 L CA -0.471 54.377 54.840 0.013 0.000 0.836 102 L CB 1.081 43.163 42.059 0.038 0.000 1.112 102 L HN -0.180 nan 8.230 nan 0.000 0.465 103 V N -1.309 118.613 119.914 0.013 0.000 3.204 103 V HA 0.462 4.579 4.120 -0.006 0.000 0.316 103 V C -0.352 175.773 176.094 0.053 0.000 1.160 103 V CA -1.091 61.227 62.300 0.031 0.000 1.044 103 V CB 1.695 33.544 31.823 0.044 0.000 1.136 103 V HN 0.659 nan 8.190 nan 0.000 0.455 104 D N 0.611 121.055 120.400 0.074 0.000 2.531 104 D HA 0.107 4.744 4.640 -0.006 0.000 0.239 104 D C -0.481 175.934 176.300 0.192 0.000 1.144 104 D CA 1.112 55.178 54.000 0.110 0.000 0.869 104 D CB -0.543 40.317 40.800 0.099 0.000 1.160 104 D HN 0.969 nan 8.370 nan 0.000 0.484 105 Y N 2.201 122.513 120.300 0.020 0.000 2.883 105 Y HA -0.236 4.310 4.550 -0.006 0.000 0.071 105 Y C -0.886 175.021 175.900 0.013 0.000 2.067 105 Y CA 0.509 58.619 58.100 0.018 0.000 1.096 105 Y CB -1.357 37.116 38.460 0.021 0.000 1.764 105 Y HN 0.348 nan 8.280 nan 0.000 0.309 106 S N 6.406 121.928 115.700 -0.297 0.000 2.300 106 S HA 0.216 4.683 4.470 -0.006 0.000 0.172 106 S C -1.322 173.106 174.600 -0.286 0.000 1.484 106 S CA -0.135 57.919 58.200 -0.243 0.000 1.265 106 S CB 1.182 64.324 63.200 -0.097 0.000 1.313 106 S HN 0.546 nan 8.310 nan 0.000 0.387 107 P HA -0.109 nan 4.420 nan 0.000 0.217 107 P C 1.137 178.345 177.300 -0.154 0.000 1.148 107 P CA 1.076 63.982 63.100 -0.323 0.000 0.828 107 P CB 0.182 31.639 31.700 -0.405 0.000 0.783 108 V N 0.640 120.486 119.914 -0.113 0.000 2.521 108 V HA -0.093 4.023 4.120 -0.006 0.000 0.239 108 V C 2.946 179.089 176.094 0.081 0.000 1.053 108 V CA 1.808 64.108 62.300 0.000 0.000 1.073 108 V CB -1.365 30.471 31.823 0.022 0.000 0.746 108 V HN 0.202 nan 8.190 nan 0.000 0.476 109 S N 2.083 117.810 115.700 0.044 0.000 2.400 109 S HA -0.285 4.181 4.470 -0.006 0.000 0.232 109 S C 1.768 176.487 174.600 0.198 0.000 1.025 109 S CA 1.788 60.065 58.200 0.129 0.000 0.993 109 S CB -0.678 62.465 63.200 -0.096 0.000 0.808 109 S HN 0.876 nan 8.310 nan 0.000 0.478 110 E N 1.545 121.779 120.200 0.057 0.000 2.409 110 E HA -0.070 4.277 4.350 -0.006 0.000 0.198 110 E C 1.583 178.169 176.600 -0.024 0.000 1.024 110 E CA 0.723 57.147 56.400 0.040 0.000 0.861 110 E CB -0.291 29.400 29.700 -0.016 0.000 0.788 110 E HN 0.551 nan 8.360 nan 0.000 0.521 111 K N -0.002 120.330 120.400 -0.112 0.000 2.393 111 K HA 0.072 4.389 4.320 -0.006 0.000 0.193 111 K C 0.318 176.598 176.600 -0.533 0.000 1.026 111 K CA 0.215 56.309 56.287 -0.322 0.000 1.064 111 K CB 0.363 32.603 32.500 -0.433 0.000 0.833 111 K HN 0.268 nan 8.250 nan 0.000 0.521 112 H N 0.372 119.472 119.070 0.049 0.000 2.528 112 H HA 0.164 4.718 4.556 -0.003 0.000 0.256 112 H C 0.995 176.211 175.328 -0.186 0.000 1.204 112 H CA -0.124 55.918 56.048 -0.010 0.000 0.955 112 H CB 0.319 30.114 29.762 0.054 0.000 1.817 112 H HN 0.043 nan 8.280 nan 0.000 0.579 113 L N -0.242 120.915 121.223 -0.110 0.000 2.217 113 L HA -0.014 4.322 4.340 -0.006 0.000 0.211 113 L C 2.418 179.194 176.870 -0.157 0.000 1.107 113 L CA 1.065 55.774 54.840 -0.218 0.000 0.783 113 L CB -0.021 41.984 42.059 -0.090 0.000 0.919 113 L HN 0.298 nan 8.230 nan 0.000 0.442 114 A N 0.109 122.888 122.820 -0.069 0.000 1.984 114 A HA -0.113 4.203 4.320 -0.006 0.000 0.214 114 A C 1.704 179.307 177.584 0.032 0.000 1.173 114 A CA 1.306 53.329 52.037 -0.023 0.000 0.673 114 A CB -0.085 18.907 19.000 -0.013 0.000 0.830 114 A HN 0.525 nan 8.150 nan 0.000 0.453 115 D N -2.158 118.280 120.400 0.063 0.000 2.441 115 D HA 0.346 4.982 4.640 -0.006 0.000 0.210 115 D C 0.971 177.300 176.300 0.049 0.000 1.102 115 D CA 0.780 54.850 54.000 0.116 0.000 0.840 115 D CB -0.378 40.491 40.800 0.115 0.000 0.990 115 D HN 0.827 nan 8.370 nan 0.000 0.505 116 G N 0.504 109.253 108.800 -0.084 0.000 2.782 116 G HA2 -0.117 3.839 3.960 -0.006 0.000 0.228 116 G HA3 -0.117 3.839 3.960 -0.006 0.000 0.228 116 G C -0.734 174.088 174.900 -0.129 0.000 1.372 116 G CA -0.071 44.858 45.100 -0.285 0.000 0.862 116 G HN 0.259 nan 8.290 nan 0.000 0.547 117 M N 0.484 120.050 119.600 -0.055 0.000 2.484 117 M HA 0.471 4.948 4.480 -0.006 0.000 0.289 117 M C 0.610 176.865 176.300 -0.074 0.000 1.206 117 M CA -0.361 54.895 55.300 -0.074 0.000 0.892 117 M CB 2.677 35.289 32.600 0.020 0.000 1.712 117 M HN 1.125 nan 8.290 nan 0.000 0.462 118 T N -1.123 113.384 114.554 -0.078 0.000 2.868 118 T HA 0.291 4.638 4.350 -0.006 0.000 0.292 118 T C 1.074 175.758 174.700 -0.026 0.000 1.028 118 T CA -0.846 61.228 62.100 -0.042 0.000 1.059 118 T CB 0.950 69.806 68.868 -0.019 0.000 0.991 118 T HN 0.413 nan 8.240 nan 0.000 0.531 119 V N 2.559 122.469 119.914 -0.007 0.000 2.332 119 V HA -0.077 4.040 4.120 -0.006 0.000 0.248 119 V C 2.878 178.975 176.094 0.006 0.000 1.055 119 V CA 2.473 64.769 62.300 -0.006 0.000 1.038 119 V CB -1.538 30.294 31.823 0.015 0.000 0.651 119 V HN 1.134 nan 8.190 nan 0.000 0.450 120 G N -0.966 107.880 108.800 0.075 0.000 2.418 120 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.217 120 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.217 120 G C 1.480 176.443 174.900 0.104 0.000 1.158 120 G CA 0.793 46.013 45.100 0.200 0.000 0.771 120 G HN 0.560 nan 8.290 nan 0.000 0.545 121 E N -0.120 120.094 120.200 0.025 0.000 2.110 121 E HA -0.027 4.320 4.350 -0.006 0.000 0.193 121 E C 2.569 179.104 176.600 -0.108 0.000 0.988 121 E CA 0.372 56.754 56.400 -0.029 0.000 0.804 121 E CB -0.138 29.523 29.700 -0.064 0.000 0.745 121 E HN 0.404 nan 8.360 nan 0.000 0.458 122 L N 0.098 121.245 121.223 -0.126 0.000 2.056 122 L HA -0.218 4.119 4.340 -0.006 0.000 0.207 122 L C 2.617 179.312 176.870 -0.290 0.000 1.078 122 L CA 0.739 55.475 54.840 -0.174 0.000 0.749 122 L CB -0.327 41.645 42.059 -0.145 0.000 0.901 122 L HN 0.290 nan 8.230 nan 0.000 0.433 123 c N -0.452 117.894 118.600 -0.423 0.000 2.446 123 c HA -0.118 4.449 4.570 -0.006 0.000 0.277 123 c C 3.137 176.624 174.090 -1.005 0.000 1.275 123 c CA 0.717 56.557 56.329 -0.815 0.000 1.727 123 c CB -0.874 40.831 42.510 -1.342 0.000 2.010 123 c HN 0.616 nan 8.230 nan 0.000 0.486 124 A N 0.298 122.624 122.820 -0.824 0.000 1.902 124 A HA 0.038 4.355 4.320 -0.006 0.000 0.217 124 A C 2.341 179.751 177.584 -0.289 0.000 1.181 124 A CA 2.103 53.817 52.037 -0.538 0.000 0.623 124 A CB -0.856 18.115 19.000 -0.048 0.000 0.818 124 A HN 0.579 nan 8.150 nan 0.000 0.443 125 A N -0.206 122.480 122.820 -0.222 0.000 1.898 125 A HA 0.200 4.517 4.320 -0.006 0.000 0.216 125 A C 2.509 180.001 177.584 -0.155 0.000 1.181 125 A CA 2.013 53.966 52.037 -0.141 0.000 0.620 125 A CB -1.002 17.933 19.000 -0.108 0.000 0.819 125 A HN 1.014 nan 8.150 nan 0.000 0.442 126 A N -0.139 122.548 122.820 -0.221 0.000 1.877 126 A HA -0.056 4.260 4.320 -0.006 0.000 0.216 126 A C 2.135 179.603 177.584 -0.193 0.000 1.186 126 A CA 1.614 53.531 52.037 -0.200 0.000 0.620 126 A CB -0.540 18.303 19.000 -0.260 0.000 0.822 126 A HN 0.489 nan 8.150 nan 0.000 0.443 127 I N -0.369 120.041 120.570 -0.267 0.000 2.333 127 I HA -0.139 4.028 4.170 -0.006 0.000 0.246 127 I C 2.685 178.752 176.117 -0.084 0.000 1.106 127 I CA 1.715 62.904 61.300 -0.185 0.000 1.411 127 I CB -0.273 37.598 38.000 -0.215 0.000 1.082 127 I HN 0.531 nan 8.210 nan 0.000 0.420 128 T N -2.231 112.274 114.554 -0.081 0.000 3.057 128 T HA 0.097 4.444 4.350 -0.006 0.000 0.254 128 T C 1.425 176.129 174.700 0.006 0.000 1.094 128 T CA 0.398 62.492 62.100 -0.010 0.000 1.088 128 T CB 0.294 69.175 68.868 0.022 0.000 0.934 128 T HN 0.035 nan 8.240 nan 0.000 0.497 129 M N 0.479 120.076 119.600 -0.005 0.000 2.300 129 M HA 0.388 4.865 4.480 -0.006 0.000 0.313 129 M C 1.549 177.910 176.300 0.102 0.000 0.988 129 M CA 0.463 55.784 55.300 0.035 0.000 1.012 129 M CB 0.219 32.817 32.600 -0.003 0.000 1.586 129 M HN 0.530 nan 8.290 nan 0.000 0.562 130 G N 1.993 110.837 108.800 0.074 0.000 2.203 130 G HA2 -0.232 3.724 3.960 -0.006 0.000 0.263 130 G HA3 -0.232 3.724 3.960 -0.006 0.000 0.263 130 G C -0.028 174.984 174.900 0.186 0.000 1.012 130 G CA 0.484 45.667 45.100 0.139 0.000 0.749 130 G HN 0.530 nan 8.290 nan 0.000 0.512 131 D N 0.032 120.456 120.400 0.039 0.000 2.363 131 D HA 0.096 4.732 4.640 -0.006 0.000 0.263 131 D C 1.385 177.694 176.300 0.016 0.000 1.258 131 D CA -0.237 53.745 54.000 -0.029 0.000 0.907 131 D CB 0.258 41.000 40.800 -0.097 0.000 1.107 131 D HN 0.190 nan 8.370 nan 0.000 0.495 132 N N 1.797 120.545 118.700 0.079 0.000 2.300 132 N HA -0.101 4.636 4.740 -0.006 0.000 0.179 132 N C 1.608 177.154 175.510 0.060 0.000 1.016 132 N CA 0.513 53.627 53.050 0.107 0.000 0.876 132 N CB 0.087 38.670 38.487 0.161 0.000 0.979 132 N HN 0.273 nan 8.380 nan 0.000 0.432 133 S N 0.947 116.644 115.700 -0.005 0.000 2.387 133 S HA 0.017 4.483 4.470 -0.006 0.000 0.226 133 S C 2.111 176.643 174.600 -0.114 0.000 1.026 133 S CA 0.885 59.051 58.200 -0.057 0.000 0.972 133 S CB -0.162 62.974 63.200 -0.107 0.000 0.814 133 S HN 0.456 nan 8.310 nan 0.000 0.477 134 A N 1.764 124.502 122.820 -0.137 0.000 1.908 134 A HA 0.045 4.361 4.320 -0.006 0.000 0.218 134 A C 2.352 179.874 177.584 -0.103 0.000 1.181 134 A CA 1.767 53.703 52.037 -0.168 0.000 0.627 134 A CB -1.102 17.802 19.000 -0.160 0.000 0.818 134 A HN 0.512 nan 8.150 nan 0.000 0.445 135 A N 0.173 122.965 122.820 -0.047 0.000 1.877 135 A HA -0.205 4.112 4.320 -0.006 0.000 0.216 135 A C 1.932 179.592 177.584 0.127 0.000 1.186 135 A CA 1.897 53.939 52.037 0.007 0.000 0.620 135 A CB -0.653 18.383 19.000 0.060 0.000 0.822 135 A HN 0.530 nan 8.150 nan 0.000 0.443 136 N N 0.102 118.908 118.700 0.177 0.000 2.166 136 N HA -0.081 4.655 4.740 -0.006 0.000 0.186 136 N C 1.611 177.270 175.510 0.248 0.000 1.019 136 N CA 1.233 54.476 53.050 0.320 0.000 0.856 136 N CB -0.506 38.140 38.487 0.266 0.000 0.993 136 N HN 0.518 nan 8.380 nan 0.000 0.426 137 L N 0.300 121.563 121.223 0.067 0.000 2.046 137 L HA -0.113 4.223 4.340 -0.006 0.000 0.208 137 L C 2.132 179.033 176.870 0.053 0.000 1.077 137 L CA 0.846 55.699 54.840 0.020 0.000 0.747 137 L CB -0.402 41.588 42.059 -0.115 0.000 0.896 137 L HN 0.136 nan 8.230 nan 0.000 0.432 138 L N -0.989 120.246 121.223 0.019 0.000 2.056 138 L HA -0.221 4.115 4.340 -0.006 0.000 0.207 138 L C 2.515 179.408 176.870 0.038 0.000 1.078 138 L CA 0.575 55.414 54.840 -0.002 0.000 0.749 138 L CB -0.441 41.578 42.059 -0.067 0.000 0.901 138 L HN 0.232 nan 8.230 nan 0.000 0.433 139 L N 0.265 121.544 121.223 0.094 0.000 2.079 139 L HA -0.177 4.159 4.340 -0.006 0.000 0.210 139 L C 2.617 179.539 176.870 0.087 0.000 1.081 139 L CA 1.981 56.848 54.840 0.045 0.000 0.752 139 L CB -0.782 41.261 42.059 -0.027 0.000 0.896 139 L HN 0.172 nan 8.230 nan 0.000 0.433 140 A N -1.161 121.827 122.820 0.280 0.000 1.877 140 A HA -0.244 4.073 4.320 -0.006 0.000 0.216 140 A C 2.359 180.028 177.584 0.142 0.000 1.186 140 A CA 2.398 54.617 52.037 0.303 0.000 0.620 140 A CB -1.392 17.762 19.000 0.258 0.000 0.822 140 A HN 0.608 nan 8.150 nan 0.000 0.443 141 T N -1.502 113.104 114.554 0.087 0.000 2.897 141 T HA -0.099 4.247 4.350 -0.006 0.000 0.271 141 T C 1.270 175.984 174.700 0.024 0.000 1.084 141 T CA 1.693 63.821 62.100 0.047 0.000 1.123 141 T CB -0.905 67.977 68.868 0.023 0.000 0.865 141 T HN 0.925 nan 8.240 nan 0.000 0.496 142 V N -2.363 117.555 119.914 0.007 0.000 3.342 142 V HA 0.739 4.856 4.120 -0.006 0.000 0.322 142 V C 1.435 177.528 176.094 -0.002 0.000 1.370 142 V CA -0.103 62.185 62.300 -0.021 0.000 1.170 142 V CB -0.870 30.905 31.823 -0.080 0.000 1.101 142 V HN 0.761 nan 8.190 nan 0.000 0.442 143 G N -0.987 107.830 108.800 0.028 0.000 2.130 143 G HA2 0.198 4.154 3.960 -0.006 0.000 0.216 143 G HA3 0.198 4.154 3.960 -0.006 0.000 0.216 143 G C 1.132 176.038 174.900 0.010 0.000 0.999 143 G CA 0.109 45.231 45.100 0.037 0.000 0.686 143 G HN 2.260 nan 8.290 nan 0.000 0.515 144 G N -0.668 108.111 108.800 -0.034 0.000 2.697 144 G HA2 0.002 3.959 3.960 -0.006 0.000 0.240 144 G HA3 0.002 3.959 3.960 -0.006 0.000 0.240 144 G C -0.685 173.991 174.900 -0.373 0.000 1.346 144 G CA 0.389 45.319 45.100 -0.284 0.000 0.887 144 G HN 0.647 nan 8.290 nan 0.000 0.569 145 P HA -0.090 nan 4.420 nan 0.000 0.216 145 P C 2.294 179.476 177.300 -0.196 0.000 1.153 145 P CA 3.279 66.127 63.100 -0.421 0.000 0.858 145 P CB -0.184 31.228 31.700 -0.480 0.000 0.789 146 A N -0.434 122.309 122.820 -0.128 0.000 1.902 146 A HA -0.070 4.247 4.320 -0.006 0.000 0.217 146 A C 2.494 180.064 177.584 -0.022 0.000 1.181 146 A CA 2.034 54.040 52.037 -0.052 0.000 0.623 146 A CB -1.849 17.141 19.000 -0.017 0.000 0.818 146 A HN 0.284 nan 8.150 nan 0.000 0.443 147 G N -0.438 108.348 108.800 -0.024 0.000 2.422 147 G HA2 -0.107 3.850 3.960 -0.006 0.000 0.218 147 G HA3 -0.107 3.850 3.960 -0.006 0.000 0.218 147 G C 1.465 176.393 174.900 0.047 0.000 1.146 147 G CA 1.174 46.283 45.100 0.014 0.000 0.769 147 G HN 0.454 nan 8.290 nan 0.000 0.547 148 L N 0.842 122.071 121.223 0.010 0.000 2.109 148 L HA 0.082 4.419 4.340 -0.006 0.000 0.207 148 L C 2.860 179.812 176.870 0.136 0.000 1.086 148 L CA 2.185 57.071 54.840 0.077 0.000 0.760 148 L CB -0.781 41.294 42.059 0.028 0.000 0.910 148 L HN 0.144 nan 8.230 nan 0.000 0.437 149 T N -0.258 114.326 114.554 0.049 0.000 2.788 149 T HA -0.117 4.229 4.350 -0.006 0.000 0.268 149 T C 1.898 176.631 174.700 0.054 0.000 1.044 149 T CA 1.185 63.308 62.100 0.039 0.000 1.139 149 T CB -0.408 68.455 68.868 -0.008 0.000 0.867 149 T HN 0.498 nan 8.240 nan 0.000 0.454 150 A N 1.035 123.894 122.820 0.065 0.000 1.930 150 A HA -0.008 4.308 4.320 -0.006 0.000 0.217 150 A C 1.981 179.619 177.584 0.090 0.000 1.175 150 A CA 1.196 53.270 52.037 0.061 0.000 0.627 150 A CB -0.916 18.121 19.000 0.062 0.000 0.815 150 A HN 0.495 nan 8.150 nan 0.000 0.443 151 F N 0.606 120.558 119.950 0.004 0.000 2.134 151 F HA -0.137 4.386 4.527 -0.006 0.000 0.299 151 F C 1.821 177.631 175.800 0.015 0.000 1.097 151 F CA 1.656 59.663 58.000 0.012 0.000 1.264 151 F CB -0.319 38.692 39.000 0.018 0.000 1.001 151 F HN 0.142 nan 8.300 nan 0.000 0.479 152 L N -0.034 121.174 121.223 -0.026 0.000 2.046 152 L HA -0.211 4.126 4.340 -0.006 0.000 0.208 152 L C 2.708 179.491 176.870 -0.145 0.000 1.077 152 L CA 1.029 55.800 54.840 -0.116 0.000 0.747 152 L CB -0.638 41.437 42.059 0.026 0.000 0.896 152 L HN -0.001 nan 8.230 nan 0.000 0.432 153 R N 0.071 120.522 120.500 -0.081 0.000 2.096 153 R HA -0.161 4.176 4.340 -0.006 0.000 0.235 153 R C 2.130 178.368 176.300 -0.103 0.000 1.127 153 R CA 1.222 57.281 56.100 -0.069 0.000 0.968 153 R CB -0.652 29.628 30.300 -0.033 0.000 0.861 153 R HN 0.551 nan 8.270 nan 0.000 0.440 154 Q N 0.377 120.090 119.800 -0.146 0.000 2.224 154 Q HA -0.053 4.283 4.340 -0.006 0.000 0.203 154 Q C 1.830 177.704 176.000 -0.210 0.000 0.970 154 Q CA 1.170 56.879 55.803 -0.157 0.000 0.865 154 Q CB -0.053 28.598 28.738 -0.145 0.000 0.922 154 Q HN 0.488 nan 8.270 nan 0.000 0.445 155 I N -4.573 115.808 120.570 -0.315 0.000 3.861 155 I HA 0.397 4.564 4.170 -0.006 0.000 0.329 155 I C 0.839 176.867 176.117 -0.147 0.000 1.321 155 I CA 0.467 61.610 61.300 -0.261 0.000 1.126 155 I CB 0.159 37.934 38.000 -0.374 0.000 1.018 155 I HN 0.145 nan 8.210 nan 0.000 0.407 156 G N 1.498 110.227 108.800 -0.117 0.000 2.157 156 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.239 156 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.239 156 G C -0.169 174.699 174.900 -0.053 0.000 0.982 156 G CA 0.248 45.306 45.100 -0.070 0.000 0.650 156 G HN 0.571 nan 8.290 nan 0.000 0.527 157 D N 0.728 121.091 120.400 -0.062 0.000 2.411 157 D HA 0.327 4.964 4.640 -0.006 0.000 0.225 157 D C 0.765 177.049 176.300 -0.027 0.000 1.156 157 D CA -0.555 53.426 54.000 -0.032 0.000 0.874 157 D CB 0.032 40.819 40.800 -0.022 0.000 1.034 157 D HN 0.132 nan 8.370 nan 0.000 0.502 158 N N 2.890 121.578 118.700 -0.019 0.000 2.276 158 N HA 0.038 4.775 4.740 -0.006 0.000 0.212 158 N C 0.865 176.368 175.510 -0.012 0.000 1.127 158 N CA 0.043 53.083 53.050 -0.017 0.000 0.834 158 N CB 1.408 39.884 38.487 -0.018 0.000 1.014 158 N HN 0.272 nan 8.380 nan 0.000 0.491 159 V N -0.534 119.377 119.914 -0.006 0.000 3.029 159 V HA 0.060 4.177 4.120 -0.006 0.000 0.230 159 V C 0.803 176.896 176.094 -0.002 0.000 1.254 159 V CA 0.535 62.833 62.300 -0.004 0.000 1.276 159 V CB -0.170 31.655 31.823 0.005 0.000 1.080 159 V HN 0.048 nan 8.190 nan 0.000 0.495 160 T N 4.267 118.827 114.554 0.009 0.000 2.946 160 T HA 0.295 4.642 4.350 -0.006 0.000 0.311 160 T C -0.027 174.673 174.700 0.002 0.000 1.063 160 T CA 0.436 62.544 62.100 0.014 0.000 1.139 160 T CB -0.048 68.845 68.868 0.043 0.000 0.994 160 T HN 0.640 nan 8.240 nan 0.000 0.547 161 R N 1.461 121.952 120.500 -0.015 0.000 2.584 161 R HA 0.692 5.029 4.340 -0.006 0.000 0.276 161 R C -2.035 174.223 176.300 -0.070 0.000 1.046 161 R CA -1.113 54.966 56.100 -0.035 0.000 0.906 161 R CB 0.957 31.232 30.300 -0.041 0.000 1.215 161 R HN 0.424 nan 8.270 nan 0.000 0.449 162 L N 2.080 123.243 121.223 -0.100 0.000 2.322 162 L HA 0.467 4.804 4.340 -0.006 0.000 0.281 162 L C -0.459 176.293 176.870 -0.196 0.000 1.014 162 L CA 0.093 54.816 54.840 -0.195 0.000 0.815 162 L CB 1.838 43.737 42.059 -0.267 0.000 1.247 162 L HN 0.863 nan 8.230 nan 0.000 0.421 163 D N 3.060 123.337 120.400 -0.206 0.000 2.473 163 D HA 0.182 4.819 4.640 -0.006 0.000 0.242 163 D C 0.294 176.492 176.300 -0.170 0.000 1.106 163 D CA 0.161 54.068 54.000 -0.155 0.000 0.854 163 D CB 1.176 41.920 40.800 -0.093 0.000 1.192 163 D HN 0.449 nan 8.370 nan 0.000 0.503 164 R N -0.478 119.890 120.500 -0.219 0.000 2.950 164 R HA 0.500 4.836 4.340 -0.006 0.000 0.253 164 R C -1.071 175.053 176.300 -0.294 0.000 1.168 164 R CA -0.778 55.242 56.100 -0.133 0.000 1.014 164 R CB 1.407 31.699 30.300 -0.012 0.000 1.228 164 R HN -0.147 nan 8.270 nan 0.000 0.487 165 W N 0.151 121.385 121.300 -0.109 0.000 2.594 165 W HA 0.365 5.021 4.660 -0.006 0.000 0.365 165 W C 0.141 176.620 176.519 -0.067 0.000 1.196 165 W CA -0.582 56.707 57.345 -0.093 0.000 1.258 165 W CB 0.362 29.800 29.460 -0.037 0.000 1.405 165 W HN 0.117 nan 8.180 nan 0.000 0.640 166 E N 0.668 121.022 120.200 0.256 0.000 2.338 166 E HA 0.078 4.425 4.350 -0.006 0.000 0.272 166 E C 0.884 177.580 176.600 0.160 0.000 1.029 166 E CA 0.352 56.863 56.400 0.185 0.000 0.872 166 E CB 1.171 31.004 29.700 0.222 0.000 1.015 166 E HN 0.537 nan 8.360 nan 0.000 0.417 167 T N -0.898 113.724 114.554 0.112 0.000 3.069 167 T HA 0.083 4.430 4.350 -0.006 0.000 0.252 167 T C 0.914 175.655 174.700 0.068 0.000 1.053 167 T CA -0.170 61.987 62.100 0.096 0.000 0.964 167 T CB 0.150 69.067 68.868 0.083 0.000 1.005 167 T HN 0.142 nan 8.240 nan 0.000 0.532 168 E N 2.168 122.409 120.200 0.069 0.000 2.209 168 E HA -0.056 4.291 4.350 -0.006 0.000 0.196 168 E C 1.824 178.436 176.600 0.020 0.000 0.993 168 E CA 1.017 57.445 56.400 0.047 0.000 0.819 168 E CB -0.744 28.992 29.700 0.060 0.000 0.745 168 E HN 0.714 nan 8.360 nan 0.000 0.477 169 L N -0.737 120.486 121.223 -0.001 0.000 2.549 169 L HA -0.003 4.334 4.340 -0.006 0.000 0.230 169 L C 0.990 177.843 176.870 -0.029 0.000 1.162 169 L CA 1.443 56.247 54.840 -0.061 0.000 0.834 169 L CB -0.368 41.582 42.059 -0.181 0.000 0.947 169 L HN -0.029 nan 8.230 nan 0.000 0.452 170 N N 0.403 119.109 118.700 0.010 0.000 2.322 170 N HA -0.063 4.673 4.740 -0.006 0.000 0.194 170 N C 1.404 176.926 175.510 0.020 0.000 1.126 170 N CA 0.459 53.526 53.050 0.028 0.000 0.845 170 N CB 0.227 38.743 38.487 0.047 0.000 0.976 170 N HN 0.648 nan 8.380 nan 0.000 0.475 171 E N 1.554 121.760 120.200 0.010 0.000 2.118 171 E HA -0.117 4.230 4.350 -0.006 0.000 0.195 171 E C 0.293 176.896 176.600 0.005 0.000 0.992 171 E CA 0.862 57.266 56.400 0.008 0.000 0.804 171 E CB -0.030 29.671 29.700 0.003 0.000 0.741 171 E HN 0.248 nan 8.360 nan 0.000 0.458 172 A N 0.135 122.953 122.820 -0.002 0.000 2.560 172 A HA -0.202 4.115 4.320 -0.006 0.000 0.299 172 A C 0.076 177.653 177.584 -0.012 0.000 1.484 172 A CA 0.548 52.582 52.037 -0.005 0.000 0.749 172 A CB -2.329 16.680 19.000 0.015 0.000 1.072 172 A HN 0.333 nan 8.150 nan 0.000 0.426 173 L N -0.079 121.133 121.223 -0.018 0.000 2.426 173 L HA 0.295 4.631 4.340 -0.006 0.000 0.271 173 L C -1.710 175.141 176.870 -0.032 0.000 1.169 173 L CA -1.843 52.986 54.840 -0.020 0.000 0.836 173 L CB 0.344 42.392 42.059 -0.019 0.000 1.112 173 L HN 0.198 nan 8.230 nan 0.000 0.465 174 P HA 0.041 nan 4.420 nan 0.000 0.264 174 P C 0.652 177.923 177.300 -0.048 0.000 1.193 174 P CA 0.572 63.647 63.100 -0.040 0.000 0.763 174 P CB 0.738 32.421 31.700 -0.030 0.000 0.810 175 G N 2.011 110.771 108.800 -0.066 0.000 2.168 175 G HA2 -0.245 3.712 3.960 -0.006 0.000 0.263 175 G HA3 -0.245 3.712 3.960 -0.006 0.000 0.263 175 G C 0.127 174.990 174.900 -0.062 0.000 0.977 175 G CA -0.012 45.047 45.100 -0.067 0.000 0.659 175 G HN 0.619 nan 8.290 nan 0.000 0.533 176 D N 0.352 120.716 120.400 -0.060 0.000 2.295 176 D HA 0.632 5.269 4.640 -0.006 0.000 0.248 176 D C 1.308 177.569 176.300 -0.065 0.000 1.154 176 D CA 0.369 54.337 54.000 -0.053 0.000 0.857 176 D CB 0.954 41.728 40.800 -0.044 0.000 1.117 176 D HN 0.316 nan 8.370 nan 0.000 0.468 177 A N 5.089 127.874 122.820 -0.060 0.000 2.167 177 A HA 0.005 4.322 4.320 -0.006 0.000 0.214 177 A C 1.215 178.762 177.584 -0.063 0.000 1.151 177 A CA 0.235 52.233 52.037 -0.064 0.000 0.735 177 A CB 0.011 18.978 19.000 -0.055 0.000 0.802 177 A HN 0.538 nan 8.150 nan 0.000 0.467 178 R N 1.124 121.589 120.500 -0.058 0.000 2.623 178 R HA 0.128 4.464 4.340 -0.006 0.000 0.271 178 R C -0.451 175.802 176.300 -0.078 0.000 1.043 178 R CA 0.396 56.457 56.100 -0.064 0.000 1.083 178 R CB 0.044 30.311 30.300 -0.056 0.000 0.974 178 R HN 0.367 nan 8.270 nan 0.000 0.436 179 D N 0.328 120.670 120.400 -0.098 0.000 2.708 179 D HA -0.164 4.473 4.640 -0.006 0.000 0.236 179 D C -0.144 176.099 176.300 -0.094 0.000 1.146 179 D CA 1.700 55.628 54.000 -0.120 0.000 0.662 179 D CB -1.113 39.604 40.800 -0.139 0.000 1.059 179 D HN 0.729 nan 8.370 nan 0.000 0.428 180 T N -3.947 110.558 114.554 -0.081 0.000 2.940 180 T HA 0.737 5.083 4.350 -0.006 0.000 0.288 180 T C 0.127 174.790 174.700 -0.062 0.000 1.045 180 T CA -0.473 61.577 62.100 -0.084 0.000 1.018 180 T CB 3.426 72.244 68.868 -0.084 0.000 1.151 180 T HN 0.056 nan 8.240 nan 0.000 0.529 181 T N -0.210 114.300 114.554 -0.074 0.000 2.681 181 T HA 0.771 5.117 4.350 -0.006 0.000 0.296 181 T C -1.172 173.542 174.700 0.022 0.000 1.157 181 T CA -0.215 61.873 62.100 -0.019 0.000 1.025 181 T CB 1.420 70.292 68.868 0.007 0.000 1.441 181 T HN 1.262 nan 8.240 nan 0.000 0.504 182 T N -0.254 114.350 114.554 0.083 0.000 2.907 182 T HA 0.601 4.947 4.350 -0.006 0.000 0.292 182 T C -2.345 172.462 174.700 0.179 0.000 1.043 182 T CA -1.721 60.473 62.100 0.157 0.000 1.003 182 T CB 1.535 70.469 68.868 0.110 0.000 1.084 182 T HN 0.267 nan 8.240 nan 0.000 0.483 183 P HA -0.065 nan 4.420 nan 0.000 0.216 183 P C 1.685 179.055 177.300 0.118 0.000 1.153 183 P CA 1.735 64.937 63.100 0.169 0.000 0.858 183 P CB -0.192 31.562 31.700 0.090 0.000 0.789 184 A N -0.843 122.032 122.820 0.092 0.000 1.902 184 A HA -0.174 4.142 4.320 -0.006 0.000 0.217 184 A C 2.349 179.971 177.584 0.063 0.000 1.181 184 A CA 2.226 54.302 52.037 0.065 0.000 0.623 184 A CB -1.520 17.509 19.000 0.048 0.000 0.818 184 A HN 0.120 nan 8.150 nan 0.000 0.443 185 S N -0.935 114.807 115.700 0.070 0.000 2.355 185 S HA -0.174 4.293 4.470 -0.006 0.000 0.222 185 S C 2.016 176.662 174.600 0.077 0.000 1.031 185 S CA 1.851 60.087 58.200 0.060 0.000 0.993 185 S CB -0.351 62.882 63.200 0.054 0.000 0.859 185 S HN 0.569 nan 8.310 nan 0.000 0.453 186 M N 2.389 122.058 119.600 0.115 0.000 2.117 186 M HA 0.050 4.527 4.480 -0.006 0.000 0.262 186 M C 1.975 178.339 176.300 0.106 0.000 1.065 186 M CA 1.472 56.855 55.300 0.140 0.000 1.114 186 M CB -0.961 31.781 32.600 0.236 0.000 1.361 186 M HN 0.236 nan 8.290 nan 0.000 0.408 187 A N -0.224 122.649 122.820 0.089 0.000 1.877 187 A HA 0.041 4.357 4.320 -0.006 0.000 0.216 187 A C 2.396 180.011 177.584 0.052 0.000 1.186 187 A CA 2.212 54.287 52.037 0.062 0.000 0.620 187 A CB -1.513 17.516 19.000 0.049 0.000 0.822 187 A HN 0.644 nan 8.150 nan 0.000 0.443 188 A N -1.204 121.644 122.820 0.046 0.000 1.902 188 A HA -0.097 4.219 4.320 -0.006 0.000 0.217 188 A C 2.316 179.920 177.584 0.034 0.000 1.181 188 A CA 2.350 54.406 52.037 0.032 0.000 0.623 188 A CB -1.280 17.735 19.000 0.024 0.000 0.818 188 A HN 0.428 nan 8.150 nan 0.000 0.443 189 T N -0.091 114.490 114.554 0.046 0.000 2.746 189 T HA -0.115 4.231 4.350 -0.006 0.000 0.267 189 T C 1.835 176.575 174.700 0.068 0.000 1.039 189 T CA 1.500 63.630 62.100 0.050 0.000 1.142 189 T CB -0.338 68.570 68.868 0.067 0.000 0.866 189 T HN 0.312 nan 8.240 nan 0.000 0.444 190 L N 1.193 122.462 121.223 0.076 0.000 2.046 190 L HA 0.035 4.372 4.340 -0.006 0.000 0.208 190 L C 2.495 179.404 176.870 0.065 0.000 1.077 190 L CA 1.738 56.626 54.840 0.081 0.000 0.747 190 L CB -0.445 41.661 42.059 0.079 0.000 0.896 190 L HN 0.060 nan 8.230 nan 0.000 0.432 191 R N -0.596 119.934 120.500 0.049 0.000 2.096 191 R HA -0.171 4.166 4.340 -0.006 0.000 0.235 191 R C 2.296 178.616 176.300 0.033 0.000 1.127 191 R CA 1.572 57.693 56.100 0.036 0.000 0.968 191 R CB -0.072 30.243 30.300 0.025 0.000 0.861 191 R HN 0.356 nan 8.270 nan 0.000 0.440 192 K N 0.199 120.618 120.400 0.032 0.000 2.026 192 K HA -0.133 4.184 4.320 -0.006 0.000 0.208 192 K C 2.103 178.729 176.600 0.043 0.000 1.048 192 K CA 1.501 57.803 56.287 0.024 0.000 0.929 192 K CB -0.145 32.359 32.500 0.007 0.000 0.713 192 K HN 0.194 nan 8.250 nan 0.000 0.439 193 L N 0.680 121.945 121.223 0.069 0.000 2.093 193 L HA -0.166 4.170 4.340 -0.006 0.000 0.208 193 L C 2.219 179.135 176.870 0.077 0.000 1.085 193 L CA 1.039 55.939 54.840 0.100 0.000 0.755 193 L CB -0.289 41.854 42.059 0.141 0.000 0.904 193 L HN 0.170 nan 8.230 nan 0.000 0.435 194 L N -1.126 120.135 121.223 0.063 0.000 2.270 194 L HA -0.046 4.291 4.340 -0.006 0.000 0.210 194 L C 2.170 179.057 176.870 0.027 0.000 1.104 194 L CA 1.435 56.302 54.840 0.046 0.000 0.804 194 L CB -0.298 41.789 42.059 0.047 0.000 0.937 194 L HN 0.427 nan 8.230 nan 0.000 0.450 195 T N -6.478 108.090 114.554 0.024 0.000 2.993 195 T HA 0.002 4.348 4.350 -0.006 0.000 0.260 195 T C 1.569 176.275 174.700 0.011 0.000 0.939 195 T CA 0.408 62.515 62.100 0.012 0.000 0.886 195 T CB -0.039 68.832 68.868 0.005 0.000 1.209 195 T HN 0.155 nan 8.240 nan 0.000 0.518 196 S N 1.534 117.243 115.700 0.015 0.000 2.607 196 S HA 0.042 4.508 4.470 -0.006 0.000 0.224 196 S C 1.056 175.663 174.600 0.010 0.000 0.969 196 S CA 0.438 58.644 58.200 0.010 0.000 0.927 196 S CB -0.762 62.442 63.200 0.007 0.000 0.772 196 S HN 0.642 nan 8.310 nan 0.000 0.533 197 Q N -0.795 119.014 119.800 0.015 0.000 2.460 197 Q HA -0.228 4.108 4.340 -0.006 0.000 0.248 197 Q C 1.129 177.142 176.000 0.021 0.000 0.847 197 Q CA 1.025 56.837 55.803 0.015 0.000 1.214 197 Q CB -1.516 27.227 28.738 0.008 0.000 1.523 197 Q HN 0.631 nan 8.270 nan 0.000 0.602 198 R N -0.023 120.494 120.500 0.028 0.000 2.090 198 R HA 0.101 4.438 4.340 -0.006 0.000 0.228 198 R C 0.823 177.158 176.300 0.059 0.000 1.110 198 R CA 0.755 56.877 56.100 0.037 0.000 0.973 198 R CB 0.204 30.524 30.300 0.034 0.000 0.869 198 R HN 0.201 nan 8.270 nan 0.000 0.440 199 L N 0.938 122.198 121.223 0.062 0.000 2.360 199 L HA 0.214 4.551 4.340 -0.006 0.000 0.271 199 L C 0.634 177.525 176.870 0.035 0.000 1.057 199 L CA -0.737 54.141 54.840 0.063 0.000 0.803 199 L CB 1.655 43.758 42.059 0.073 0.000 1.207 199 L HN 0.141 nan 8.230 nan 0.000 0.445 200 S N 0.899 116.615 115.700 0.026 0.000 2.587 200 S HA 0.161 4.628 4.470 -0.006 0.000 0.260 200 S C 1.130 175.729 174.600 -0.000 0.000 1.353 200 S CA -0.039 58.168 58.200 0.011 0.000 0.995 200 S CB 1.196 64.400 63.200 0.006 0.000 0.912 200 S HN 0.719 nan 8.310 nan 0.000 0.568 201 A N 1.453 124.269 122.820 -0.006 0.000 1.883 201 A HA -0.139 4.178 4.320 -0.006 0.000 0.217 201 A C 2.340 179.907 177.584 -0.029 0.000 1.186 201 A CA 1.755 53.783 52.037 -0.014 0.000 0.624 201 A CB -0.936 18.055 19.000 -0.014 0.000 0.822 201 A HN 0.923 nan 8.150 nan 0.000 0.444 202 R N -0.478 120.001 120.500 -0.034 0.000 2.096 202 R HA -0.101 4.236 4.340 -0.006 0.000 0.235 202 R C 2.392 178.643 176.300 -0.083 0.000 1.127 202 R CA 1.669 57.734 56.100 -0.057 0.000 0.968 202 R CB -0.253 30.017 30.300 -0.051 0.000 0.861 202 R HN 0.523 nan 8.270 nan 0.000 0.440 203 S N 0.566 116.231 115.700 -0.057 0.000 2.368 203 S HA -0.134 4.333 4.470 -0.006 0.000 0.224 203 S C 1.769 176.330 174.600 -0.064 0.000 1.029 203 S CA 1.045 59.207 58.200 -0.063 0.000 0.988 203 S CB -0.059 63.136 63.200 -0.008 0.000 0.838 203 S HN 0.428 nan 8.310 nan 0.000 0.462 204 Q N 0.619 120.401 119.800 -0.031 0.000 2.084 204 Q HA -0.068 4.269 4.340 -0.006 0.000 0.202 204 Q C 2.349 178.321 176.000 -0.047 0.000 0.978 204 Q CA 1.110 56.904 55.803 -0.017 0.000 0.844 204 Q CB -0.176 28.561 28.738 -0.002 0.000 0.898 204 Q HN 0.450 nan 8.270 nan 0.000 0.426 205 R N 0.228 120.685 120.500 -0.072 0.000 2.092 205 R HA -0.169 4.168 4.340 -0.006 0.000 0.231 205 R C 2.295 178.491 176.300 -0.172 0.000 1.119 205 R CA 1.347 57.393 56.100 -0.090 0.000 0.970 205 R CB -0.121 30.131 30.300 -0.080 0.000 0.864 205 R HN 0.164 nan 8.270 nan 0.000 0.440 206 Q N 1.062 120.700 119.800 -0.270 0.000 2.046 206 Q HA -0.138 4.199 4.340 -0.006 0.000 0.200 206 Q C 1.902 177.521 176.000 -0.634 0.000 0.975 206 Q CA 1.349 56.815 55.803 -0.562 0.000 0.836 206 Q CB -0.283 28.051 28.738 -0.675 0.000 0.896 206 Q HN 0.226 nan 8.270 nan 0.000 0.428 207 L N -0.059 120.994 121.223 -0.284 0.000 2.046 207 L HA -0.095 4.242 4.340 -0.006 0.000 0.208 207 L C 2.100 179.017 176.870 0.078 0.000 1.077 207 L CA 1.650 56.514 54.840 0.040 0.000 0.747 207 L CB -0.907 41.223 42.059 0.118 0.000 0.896 207 L HN 0.490 nan 8.230 nan 0.000 0.432 208 L N -0.726 120.503 121.223 0.010 0.000 2.017 208 L HA -0.215 4.121 4.340 -0.006 0.000 0.208 208 L C 2.514 179.421 176.870 0.062 0.000 1.073 208 L CA 1.993 56.870 54.840 0.062 0.000 0.745 208 L CB -0.883 41.206 42.059 0.050 0.000 0.894 208 L HN 0.425 nan 8.230 nan 0.000 0.432 209 Q N -1.074 118.702 119.800 -0.040 0.000 2.124 209 Q HA -0.223 4.113 4.340 -0.006 0.000 0.202 209 Q C 1.942 177.976 176.000 0.058 0.000 0.977 209 Q CA 1.984 57.762 55.803 -0.041 0.000 0.850 209 Q CB -0.493 28.155 28.738 -0.150 0.000 0.901 209 Q HN 0.604 nan 8.270 nan 0.000 0.429 210 W N -0.074 121.233 121.300 0.012 0.000 2.358 210 W HA -0.114 4.548 4.660 0.003 0.000 0.303 210 W C 2.020 178.540 176.519 0.002 0.000 1.208 210 W CA 0.977 58.322 57.345 -0.000 0.000 1.274 210 W CB -0.835 28.620 29.460 -0.009 0.000 1.138 210 W HN 0.321 nan 8.180 nan 0.000 0.515 211 M N -0.662 119.085 119.600 0.246 0.000 2.175 211 M HA -0.169 4.308 4.480 -0.006 0.000 0.264 211 M C 1.911 178.270 176.300 0.099 0.000 1.063 211 M CA 1.104 56.495 55.300 0.151 0.000 1.119 211 M CB -0.828 31.861 32.600 0.147 0.000 1.377 211 M HN -0.297 nan 8.290 nan 0.000 0.415 212 V N 0.263 120.227 119.914 0.084 0.000 2.407 212 V HA -0.253 3.864 4.120 -0.006 0.000 0.248 212 V C 1.305 177.397 176.094 -0.004 0.000 1.055 212 V CA 1.686 63.984 62.300 -0.004 0.000 1.049 212 V CB -0.584 31.225 31.823 -0.022 0.000 0.662 212 V HN 0.388 nan 8.190 nan 0.000 0.455 213 D N -0.179 120.253 120.400 0.054 0.000 2.336 213 D HA 0.006 4.642 4.640 -0.006 0.000 0.229 213 D C 0.574 176.903 176.300 0.050 0.000 1.061 213 D CA 0.157 54.190 54.000 0.055 0.000 0.875 213 D CB -0.350 40.512 40.800 0.104 0.000 0.904 213 D HN 0.474 nan 8.370 nan 0.000 0.525 214 D N 0.595 121.020 120.400 0.042 0.000 2.531 214 D HA -0.085 4.551 4.640 -0.006 0.000 0.239 214 D C 1.170 177.481 176.300 0.020 0.000 1.144 214 D CA 0.255 54.274 54.000 0.031 0.000 0.869 214 D CB 0.690 41.505 40.800 0.025 0.000 1.160 214 D HN -0.218 nan 8.370 nan 0.000 0.484 215 R N 3.097 123.611 120.500 0.024 0.000 2.308 215 R HA 0.086 4.422 4.340 -0.006 0.000 0.202 215 R C 1.650 177.966 176.300 0.026 0.000 0.898 215 R CA 0.074 56.187 56.100 0.023 0.000 1.046 215 R CB -0.270 30.046 30.300 0.028 0.000 1.026 215 R HN 0.371 nan 8.270 nan 0.000 0.512 216 V N 0.565 120.497 119.914 0.031 0.000 2.307 216 V HA -0.100 4.016 4.120 -0.006 0.000 0.245 216 V C 2.018 178.121 176.094 0.015 0.000 1.045 216 V CA 2.284 64.603 62.300 0.032 0.000 1.024 216 V CB -0.292 31.553 31.823 0.037 0.000 0.651 216 V HN 0.309 nan 8.190 nan 0.000 0.449 217 A N -1.079 121.746 122.820 0.008 0.000 2.242 217 A HA 0.419 4.736 4.320 -0.006 0.000 0.205 217 A C 2.080 179.661 177.584 -0.006 0.000 1.353 217 A CA 0.881 52.917 52.037 -0.001 0.000 1.005 217 A CB -0.359 18.639 19.000 -0.003 0.000 1.127 217 A HN 0.422 nan 8.150 nan 0.000 0.498 218 G N 1.719 110.516 108.800 -0.005 0.000 2.553 218 G HA2 -0.213 3.743 3.960 -0.006 0.000 0.218 218 G HA3 -0.213 3.743 3.960 -0.006 0.000 0.218 218 G C -0.261 174.625 174.900 -0.023 0.000 1.195 218 G CA 1.732 46.822 45.100 -0.017 0.000 0.779 218 G HN 0.448 nan 8.290 nan 0.000 0.577 219 P HA -0.055 nan 4.420 nan 0.000 0.215 219 P C 2.048 179.338 177.300 -0.017 0.000 1.153 219 P CA 0.577 63.667 63.100 -0.018 0.000 0.853 219 P CB -0.109 31.585 31.700 -0.009 0.000 0.788 220 L N -0.615 120.599 121.223 -0.014 0.000 2.017 220 L HA -0.149 4.188 4.340 -0.006 0.000 0.208 220 L C 2.168 179.025 176.870 -0.023 0.000 1.073 220 L CA 1.821 56.652 54.840 -0.016 0.000 0.745 220 L CB -1.213 40.838 42.059 -0.013 0.000 0.894 220 L HN -0.121 nan 8.230 nan 0.000 0.432 221 I N -0.773 119.782 120.570 -0.024 0.000 2.226 221 I HA -0.307 3.859 4.170 -0.006 0.000 0.245 221 I C 2.616 178.713 176.117 -0.033 0.000 1.100 221 I CA 1.251 62.532 61.300 -0.031 0.000 1.374 221 I CB -0.353 37.632 38.000 -0.025 0.000 1.057 221 I HN 0.265 nan 8.210 nan 0.000 0.413 222 R N 0.566 121.048 120.500 -0.030 0.000 2.096 222 R HA -0.140 4.196 4.340 -0.006 0.000 0.235 222 R C 2.509 178.795 176.300 -0.024 0.000 1.127 222 R CA 1.716 57.800 56.100 -0.027 0.000 0.968 222 R CB -0.480 29.800 30.300 -0.033 0.000 0.861 222 R HN 0.474 nan 8.270 nan 0.000 0.440 223 S N 0.529 116.214 115.700 -0.024 0.000 2.442 223 S HA -0.086 4.381 4.470 -0.006 0.000 0.236 223 S C 1.888 176.472 174.600 -0.028 0.000 1.007 223 S CA 1.251 59.438 58.200 -0.022 0.000 0.965 223 S CB -0.183 63.006 63.200 -0.019 0.000 0.773 223 S HN 0.272 nan 8.310 nan 0.000 0.504 224 V N -2.204 117.687 119.914 -0.038 0.000 3.528 224 V HA 0.513 4.629 4.120 -0.006 0.000 0.294 224 V C 0.398 176.446 176.094 -0.077 0.000 1.404 224 V CA -0.542 61.727 62.300 -0.052 0.000 1.065 224 V CB -0.565 31.225 31.823 -0.055 0.000 0.904 224 V HN 0.363 nan 8.190 nan 0.000 0.435 225 L N 2.061 123.243 121.223 -0.068 0.000 2.350 225 L HA 0.490 4.826 4.340 -0.006 0.000 0.275 225 L C -1.982 174.858 176.870 -0.050 0.000 1.099 225 L CA -1.561 53.220 54.840 -0.098 0.000 0.808 225 L CB 1.277 43.311 42.059 -0.041 0.000 1.149 225 L HN 0.136 nan 8.230 nan 0.000 0.442 226 P HA 0.099 nan 4.420 nan 0.000 0.272 226 P C -0.739 176.673 177.300 0.187 0.000 1.230 226 P CA -0.411 62.712 63.100 0.039 0.000 0.788 226 P CB 0.574 32.291 31.700 0.027 0.000 0.949 227 A N 1.652 124.548 122.820 0.126 0.000 2.531 227 A HA 0.412 4.729 4.320 -0.006 0.000 0.236 227 A C 1.475 179.135 177.584 0.127 0.000 1.062 227 A CA 0.834 52.931 52.037 0.100 0.000 0.760 227 A CB -1.294 17.734 19.000 0.046 0.000 0.995 227 A HN 0.891 nan 8.150 nan 0.000 0.501 228 G N 0.130 108.957 108.800 0.045 0.000 2.194 228 G HA2 -0.225 3.732 3.960 -0.006 0.000 0.236 228 G HA3 -0.225 3.732 3.960 -0.006 0.000 0.236 228 G C -0.180 174.584 174.900 -0.226 0.000 0.987 228 G CA 0.200 45.241 45.100 -0.099 0.000 0.635 228 G HN 0.794 nan 8.290 nan 0.000 0.520 229 W N 0.711 121.966 121.300 -0.074 0.000 2.361 229 W HA 0.719 5.376 4.660 -0.006 0.000 0.309 229 W C 0.311 176.829 176.519 -0.000 0.000 1.122 229 W CA -1.298 55.999 57.345 -0.079 0.000 1.208 229 W CB 0.568 29.949 29.460 -0.131 0.000 1.246 229 W HN 0.127 nan 8.180 nan 0.000 0.490 230 F N 5.872 125.849 119.950 0.044 0.000 2.399 230 F HA 0.593 5.115 4.527 -0.008 0.000 0.342 230 F C -0.366 175.481 175.800 0.078 0.000 1.106 230 F CA -0.980 57.040 58.000 0.033 0.000 1.196 230 F CB 0.419 39.411 39.000 -0.013 0.000 1.163 230 F HN 0.145 nan 8.300 nan 0.000 0.547 231 I N 4.941 125.381 120.570 -0.217 0.000 2.644 231 I HA 0.658 4.825 4.170 -0.006 0.000 0.291 231 I C -1.868 174.135 176.117 -0.189 0.000 1.180 231 I CA -0.446 60.851 61.300 -0.006 0.000 1.040 231 I CB 1.249 39.247 38.000 -0.003 0.000 1.255 231 I HN 0.796 nan 8.210 nan 0.000 0.422 232 A N 5.452 128.332 122.820 0.100 0.000 2.486 232 A HA 0.865 5.181 4.320 -0.006 0.000 0.300 232 A C -1.520 176.131 177.584 0.112 0.000 1.048 232 A CA -0.334 51.761 52.037 0.096 0.000 0.696 232 A CB 1.787 20.954 19.000 0.279 0.000 1.278 232 A HN 0.853 nan 8.150 nan 0.000 0.405 233 D N -0.210 120.234 120.400 0.073 0.000 2.725 233 D HA 0.629 5.266 4.640 -0.006 0.000 0.292 233 D C -1.103 175.223 176.300 0.043 0.000 1.288 233 D CA -0.591 53.443 54.000 0.056 0.000 0.784 233 D CB 1.009 41.828 40.800 0.033 0.000 1.308 233 D HN 0.440 nan 8.370 nan 0.000 0.429 234 K N -0.003 120.414 120.400 0.028 0.000 2.565 234 K HA 0.603 4.920 4.320 -0.006 0.000 0.251 234 K C -1.657 174.950 176.600 0.012 0.000 0.956 234 K CA -0.392 55.906 56.287 0.018 0.000 0.809 234 K CB 2.166 34.675 32.500 0.015 0.000 1.267 234 K HN 0.611 nan 8.250 nan 0.000 0.438 235 T N 1.169 115.732 114.554 0.014 0.000 2.938 235 T HA 0.917 5.263 4.350 -0.006 0.000 0.285 235 T C -0.596 174.132 174.700 0.047 0.000 1.028 235 T CA -0.296 61.814 62.100 0.018 0.000 1.005 235 T CB 1.086 69.958 68.868 0.007 0.000 1.157 235 T HN 0.702 nan 8.240 nan 0.000 0.550 236 G N -0.143 108.697 108.800 0.066 0.000 2.698 236 G HA2 0.730 4.686 3.960 -0.006 0.000 0.293 236 G HA3 0.730 4.686 3.960 -0.006 0.000 0.293 236 G C -1.708 173.244 174.900 0.085 0.000 1.437 236 G CA -0.207 44.951 45.100 0.096 0.000 0.852 236 G HN 0.992 nan 8.290 nan 0.000 0.499 237 A N -0.607 122.257 122.820 0.073 0.000 2.488 237 A HA 0.986 5.303 4.320 -0.006 0.000 0.298 237 A C -0.007 177.612 177.584 0.057 0.000 1.044 237 A CA 0.090 52.161 52.037 0.057 0.000 0.693 237 A CB 1.826 20.837 19.000 0.018 0.000 1.272 237 A HN 2.045 nan 8.150 nan 0.000 0.402 241 R N 0.056 120.571 120.500 0.025 0.000 3.627 241 R HA -0.267 4.070 4.340 -0.006 0.000 0.281 241 R C 0.763 177.087 176.300 0.040 0.000 1.140 241 R CA 1.033 57.149 56.100 0.027 0.000 0.761 241 R CB -1.875 28.437 30.300 0.020 0.000 1.181 241 R HN 1.042 nan 8.270 nan 0.000 0.472 242 G N -1.867 106.958 108.800 0.042 0.000 2.179 242 G HA2 -0.328 3.628 3.960 -0.006 0.000 0.260 242 G HA3 -0.328 3.628 3.960 -0.006 0.000 0.260 242 G C 0.370 175.315 174.900 0.075 0.000 0.977 242 G CA 0.250 45.382 45.100 0.053 0.000 0.641 242 G HN 0.988 nan 8.290 nan 0.000 0.533 243 A N -0.269 122.600 122.820 0.081 0.000 2.567 243 A HA 0.582 4.899 4.320 -0.006 0.000 0.240 243 A C 0.654 178.308 177.584 0.116 0.000 1.053 243 A CA 1.770 53.877 52.037 0.115 0.000 0.755 243 A CB 0.211 19.271 19.000 0.100 0.000 0.978 243 A HN 1.447 nan 8.150 nan 0.000 0.507 244 R N 0.812 121.404 120.500 0.153 0.000 2.629 244 R HA 0.649 4.986 4.340 -0.006 0.000 0.266 244 R C -0.485 175.914 176.300 0.165 0.000 1.051 244 R CA 0.498 56.673 56.100 0.125 0.000 0.895 244 R CB 1.665 32.012 30.300 0.077 0.000 1.246 244 R HN 1.509 nan 8.270 nan 0.000 0.459 245 G N 2.196 111.066 108.800 0.117 0.000 2.646 245 G HA2 0.619 4.576 3.960 -0.006 0.000 0.291 245 G HA3 0.619 4.576 3.960 -0.006 0.000 0.291 245 G C -1.844 173.000 174.900 -0.092 0.000 1.445 245 G CA -0.506 44.604 45.100 0.017 0.000 0.814 245 G HN 0.645 nan 8.290 nan 0.000 0.495 246 I N 0.196 120.603 120.570 -0.271 0.000 2.722 246 I HA 0.587 4.754 4.170 -0.006 0.000 0.292 246 I C -1.459 174.519 176.117 -0.232 0.000 1.267 246 I CA -0.907 60.288 61.300 -0.174 0.000 1.036 246 I CB 2.178 40.119 38.000 -0.098 0.000 1.281 246 I HN 0.373 nan 8.210 nan 0.000 0.423 247 V N 7.038 126.882 119.914 -0.116 0.000 2.409 247 V HA 0.929 5.046 4.120 -0.006 0.000 0.291 247 V C -0.008 176.087 176.094 0.001 0.000 1.020 247 V CA -0.143 62.116 62.300 -0.068 0.000 0.848 247 V CB 1.100 32.918 31.823 -0.007 0.000 0.990 247 V HN 0.848 nan 8.190 nan 0.000 0.430 248 A N 5.241 128.075 122.820 0.025 0.000 2.593 248 A HA 0.950 5.266 4.320 -0.006 0.000 0.290 248 A C -1.588 176.069 177.584 0.122 0.000 1.126 248 A CA -0.666 51.418 52.037 0.079 0.000 0.695 248 A CB 1.703 20.747 19.000 0.074 0.000 1.290 248 A HN 0.680 nan 8.150 nan 0.000 0.414 249 L N 0.796 122.133 121.223 0.190 0.000 2.341 249 L HA 0.749 5.086 4.340 -0.006 0.000 0.278 249 L C -1.101 175.962 176.870 0.321 0.000 1.005 249 L CA -0.696 54.273 54.840 0.216 0.000 0.818 249 L CB 1.579 43.777 42.059 0.231 0.000 1.259 249 L HN 0.703 nan 8.230 nan 0.000 0.418 250 L N 2.353 123.747 121.223 0.286 0.000 2.434 250 L HA 1.006 5.343 4.340 -0.006 0.000 0.260 250 L C -0.674 176.376 176.870 0.300 0.000 0.983 250 L CA 0.117 55.170 54.840 0.355 0.000 0.820 250 L CB 2.462 44.727 42.059 0.343 0.000 1.361 250 L HN 0.612 nan 8.230 nan 0.000 0.410 251 G N 2.784 111.690 108.800 0.177 0.000 2.404 251 G HA2 0.454 4.411 3.960 -0.006 0.000 0.298 251 G HA3 0.454 4.411 3.960 -0.006 0.000 0.298 251 G C -3.464 171.045 174.900 -0.651 0.000 1.577 251 G CA -0.557 44.423 45.100 -0.200 0.000 0.847 251 G HN 0.497 nan 8.290 nan 0.000 0.598 255 N N 1.226 119.837 118.700 -0.148 0.000 2.721 255 N HA -0.218 4.518 4.740 -0.006 0.000 0.249 255 N C -1.031 174.545 175.510 0.109 0.000 1.072 255 N CA 1.244 54.319 53.050 0.042 0.000 0.710 255 N CB -0.499 38.011 38.487 0.037 0.000 0.993 255 N HN 0.484 nan 8.380 nan 0.000 0.547 256 K N 0.227 120.591 120.400 -0.060 0.000 2.316 256 K HA 0.685 5.002 4.320 -0.006 0.000 0.251 256 K C -0.591 175.688 176.600 -0.534 0.000 0.934 256 K CA -0.637 55.505 56.287 -0.241 0.000 0.802 256 K CB 1.265 33.662 32.500 -0.171 0.000 1.171 256 K HN 0.064 nan 8.250 nan 0.000 0.426 257 A N 3.785 126.004 122.820 -1.001 0.000 3.026 257 A HA 0.051 4.367 4.320 -0.006 0.000 0.272 257 A C 0.899 178.291 177.584 -0.320 0.000 1.782 257 A CA -0.032 51.423 52.037 -0.970 0.000 1.451 257 A CB -0.523 17.830 19.000 -1.079 0.000 1.081 257 A HN 1.028 nan 8.150 nan 0.000 0.611 258 E N 1.142 121.272 120.200 -0.118 0.000 2.072 258 E HA -0.068 4.279 4.350 -0.006 0.000 0.190 258 E C 0.538 177.202 176.600 0.107 0.000 0.982 258 E CA 0.816 57.246 56.400 0.050 0.000 0.803 258 E CB 0.158 29.991 29.700 0.222 0.000 0.755 258 E HN 0.726 nan 8.360 nan 0.000 0.453 259 R N -0.119 120.499 120.500 0.197 0.000 2.795 259 R HA 0.484 4.820 4.340 -0.006 0.000 0.275 259 R C -0.825 175.557 176.300 0.137 0.000 0.981 259 R CA -0.775 55.417 56.100 0.153 0.000 0.917 259 R CB 1.855 32.252 30.300 0.162 0.000 1.202 259 R HN -0.007 nan 8.270 nan 0.000 0.469 260 I N 1.952 122.572 120.570 0.082 0.000 2.365 260 I HA 0.287 4.454 4.170 -0.006 0.000 0.291 260 I C -0.500 175.659 176.117 0.071 0.000 1.004 260 I CA -0.743 60.602 61.300 0.074 0.000 1.311 260 I CB 1.674 39.704 38.000 0.049 0.000 1.401 260 I HN 0.155 nan 8.210 nan 0.000 0.491 261 V N 7.332 127.288 119.914 0.071 0.000 2.483 261 V HA 0.379 4.495 4.120 -0.006 0.000 0.297 261 V C -0.304 175.781 176.094 -0.015 0.000 1.027 261 V CA -0.637 61.689 62.300 0.044 0.000 0.855 261 V CB 2.024 33.896 31.823 0.082 0.000 0.995 261 V HN 0.371 nan 8.190 nan 0.000 0.424 262 V N 6.599 126.481 119.914 -0.053 0.000 2.448 262 V HA 0.592 4.709 4.120 -0.006 0.000 0.295 262 V C -0.395 175.566 176.094 -0.221 0.000 1.025 262 V CA -0.358 61.847 62.300 -0.159 0.000 0.859 262 V CB 1.851 33.615 31.823 -0.098 0.000 0.988 262 V HN 0.720 nan 8.190 nan 0.000 0.431 263 I N 5.208 125.558 120.570 -0.367 0.000 2.534 263 I HA 0.516 4.683 4.170 -0.006 0.000 0.288 263 I C -1.450 174.382 176.117 -0.474 0.000 1.077 263 I CA -0.553 60.562 61.300 -0.308 0.000 1.051 263 I CB 2.104 40.006 38.000 -0.162 0.000 1.234 263 I HN 0.457 nan 8.210 nan 0.000 0.425 264 Y N 5.724 125.872 120.300 -0.253 0.000 2.499 264 Y HA 0.688 5.235 4.550 -0.006 0.000 0.347 264 Y C -0.657 175.136 175.900 -0.178 0.000 0.987 264 Y CA -0.905 57.050 58.100 -0.242 0.000 1.044 264 Y CB 2.233 40.447 38.460 -0.411 0.000 1.245 264 Y HN 0.366 nan 8.280 nan 0.000 0.461 265 L N 4.307 125.668 121.223 0.229 0.000 2.381 265 L HA 0.815 5.152 4.340 -0.006 0.000 0.268 265 L C -0.989 176.076 176.870 0.326 0.000 0.997 265 L CA -0.631 54.359 54.840 0.251 0.000 0.818 265 L CB 1.698 43.846 42.059 0.148 0.000 1.310 265 L HN 0.826 nan 8.230 nan 0.000 0.416 266 R N 1.700 122.393 120.500 0.322 0.000 2.680 266 R HA 0.507 4.844 4.340 -0.006 0.000 0.269 266 R C -1.480 174.896 176.300 0.126 0.000 1.026 266 R CA -0.664 55.562 56.100 0.210 0.000 0.889 266 R CB 1.283 31.692 30.300 0.181 0.000 1.241 266 R HN 0.618 nan 8.270 nan 0.000 0.463 267 D N 0.565 121.009 120.400 0.073 0.000 2.737 267 D HA -0.168 4.469 4.640 -0.006 0.000 0.238 267 D C -1.028 175.306 176.300 0.056 0.000 1.157 267 D CA 1.973 56.001 54.000 0.047 0.000 0.694 267 D CB -0.605 40.209 40.800 0.023 0.000 1.021 267 D HN 0.653 nan 8.370 nan 0.000 0.420 268 T N -0.761 113.828 114.554 0.059 0.000 2.916 268 T HA 0.492 4.839 4.350 -0.006 0.000 0.298 268 T C -2.180 172.544 174.700 0.040 0.000 1.031 268 T CA -1.597 60.535 62.100 0.053 0.000 0.993 268 T CB 2.417 71.324 68.868 0.064 0.000 1.045 268 T HN -0.210 nan 8.240 nan 0.000 0.454 269 P HA 0.284 nan 4.420 nan 0.000 0.255 269 P C 0.416 177.729 177.300 0.022 0.000 1.248 269 P CA -0.172 62.943 63.100 0.024 0.000 0.807 269 P CB -0.102 31.610 31.700 0.020 0.000 1.150 270 A N 1.281 124.117 122.820 0.026 0.000 2.466 270 A HA 0.316 4.633 4.320 -0.006 0.000 0.238 270 A C 0.939 178.534 177.584 0.018 0.000 1.074 270 A CA 0.014 52.064 52.037 0.021 0.000 0.774 270 A CB -0.222 18.792 19.000 0.023 0.000 1.015 270 A HN 0.352 nan 8.150 nan 0.000 0.498 271 S N 1.788 117.496 115.700 0.013 0.000 2.576 271 S HA 0.129 4.596 4.470 -0.006 0.000 0.272 271 S C 1.032 175.637 174.600 0.010 0.000 1.352 271 S CA 0.453 58.658 58.200 0.009 0.000 1.021 271 S CB 0.202 63.406 63.200 0.006 0.000 0.887 271 S HN 0.922 nan 8.310 nan 0.000 0.542 272 M N 2.518 122.122 119.600 0.007 0.000 2.159 272 M HA 0.003 4.480 4.480 -0.006 0.000 0.263 272 M C 2.065 178.366 176.300 0.002 0.000 1.063 272 M CA 2.134 57.437 55.300 0.005 0.000 1.110 272 M CB -1.525 31.074 32.600 -0.001 0.000 1.374 272 M HN 0.930 nan 8.290 nan 0.000 0.411 273 A N -0.178 122.642 122.820 -0.000 0.000 1.883 273 A HA -0.226 4.091 4.320 -0.006 0.000 0.217 273 A C 2.059 179.641 177.584 -0.003 0.000 1.186 273 A CA 2.197 54.232 52.037 -0.003 0.000 0.624 273 A CB -0.989 18.009 19.000 -0.004 0.000 0.822 273 A HN 0.693 nan 8.150 nan 0.000 0.444 274 E N -0.814 119.387 120.200 0.001 0.000 2.150 274 E HA -0.159 4.188 4.350 -0.006 0.000 0.193 274 E C 2.303 178.905 176.600 0.003 0.000 0.985 274 E CA 1.019 57.419 56.400 0.001 0.000 0.814 274 E CB -0.114 29.588 29.700 0.004 0.000 0.752 274 E HN 0.537 nan 8.360 nan 0.000 0.466 275 R N 0.662 121.167 120.500 0.009 0.000 2.075 275 R HA -0.061 4.276 4.340 -0.006 0.000 0.232 275 R C 2.061 178.364 176.300 0.005 0.000 1.126 275 R CA 1.183 57.291 56.100 0.014 0.000 0.963 275 R CB -0.084 30.230 30.300 0.024 0.000 0.858 275 R HN 0.089 nan 8.270 nan 0.000 0.435 276 N N 0.736 119.436 118.700 -0.001 0.000 2.120 276 N HA -0.164 4.572 4.740 -0.006 0.000 0.188 276 N C 1.685 177.186 175.510 -0.016 0.000 1.024 276 N CA 1.293 54.338 53.050 -0.009 0.000 0.852 276 N CB -0.154 38.326 38.487 -0.011 0.000 1.003 276 N HN 0.327 nan 8.380 nan 0.000 0.424 277 Q N 0.323 120.114 119.800 -0.014 0.000 2.096 277 Q HA -0.110 4.227 4.340 -0.006 0.000 0.204 277 Q C 1.916 177.902 176.000 -0.022 0.000 0.982 277 Q CA 1.081 56.872 55.803 -0.019 0.000 0.850 277 Q CB -0.006 28.723 28.738 -0.015 0.000 0.901 277 Q HN 0.364 nan 8.270 nan 0.000 0.422 278 Q N 0.049 119.840 119.800 -0.016 0.000 2.079 278 Q HA -0.134 4.202 4.340 -0.006 0.000 0.200 278 Q C 2.119 178.104 176.000 -0.026 0.000 0.974 278 Q CA 1.073 56.864 55.803 -0.019 0.000 0.840 278 Q CB -0.139 28.594 28.738 -0.008 0.000 0.898 278 Q HN 0.354 nan 8.270 nan 0.000 0.430 279 I N 0.964 121.520 120.570 -0.024 0.000 2.252 279 I HA -0.189 3.977 4.170 -0.006 0.000 0.245 279 I C 2.283 178.376 176.117 -0.040 0.000 1.102 279 I CA 1.258 62.538 61.300 -0.032 0.000 1.385 279 I CB -0.925 37.057 38.000 -0.031 0.000 1.064 279 I HN 0.058 nan 8.210 nan 0.000 0.414 280 A N 0.292 123.088 122.820 -0.040 0.000 1.933 280 A HA -0.097 4.219 4.320 -0.006 0.000 0.218 280 A C 2.495 180.043 177.584 -0.059 0.000 1.175 280 A CA 1.764 53.770 52.037 -0.052 0.000 0.628 280 A CB -1.487 17.483 19.000 -0.049 0.000 0.814 280 A HN 0.445 nan 8.150 nan 0.000 0.444 281 G N 0.010 108.780 108.800 -0.049 0.000 2.422 281 G HA2 -0.176 3.781 3.960 -0.006 0.000 0.218 281 G HA3 -0.176 3.781 3.960 -0.006 0.000 0.218 281 G C 1.502 176.373 174.900 -0.048 0.000 1.146 281 G CA 1.091 46.162 45.100 -0.048 0.000 0.769 281 G HN 0.491 nan 8.290 nan 0.000 0.547 282 I N 1.213 121.755 120.570 -0.046 0.000 2.315 282 I HA -0.071 4.095 4.170 -0.006 0.000 0.248 282 I C 3.056 179.155 176.117 -0.030 0.000 1.117 282 I CA 0.917 62.193 61.300 -0.040 0.000 1.404 282 I CB -0.392 37.581 38.000 -0.045 0.000 1.071 282 I HN 0.246 nan 8.210 nan 0.000 0.419 283 G N 0.574 109.347 108.800 -0.045 0.000 2.418 283 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.217 283 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.217 283 G C 1.874 176.706 174.900 -0.113 0.000 1.158 283 G CA 0.804 45.868 45.100 -0.060 0.000 0.771 283 G HN 0.484 nan 8.290 nan 0.000 0.545 284 A N 1.154 123.903 122.820 -0.118 0.000 1.933 284 A HA 0.242 4.559 4.320 -0.006 0.000 0.218 284 A C 2.797 180.305 177.584 -0.127 0.000 1.175 284 A CA 2.256 54.202 52.037 -0.152 0.000 0.628 284 A CB -0.717 18.214 19.000 -0.115 0.000 0.814 284 A HN 0.777 nan 8.150 nan 0.000 0.444 285 A N -0.310 122.483 122.820 -0.046 0.000 1.930 285 A HA 0.010 4.326 4.320 -0.006 0.000 0.217 285 A C 2.160 179.793 177.584 0.082 0.000 1.175 285 A CA 1.392 53.457 52.037 0.047 0.000 0.627 285 A CB -0.533 18.517 19.000 0.082 0.000 0.815 285 A HN 0.475 nan 8.150 nan 0.000 0.443 286 L N -0.665 120.602 121.223 0.072 0.000 2.017 286 L HA -0.173 4.164 4.340 -0.006 0.000 0.208 286 L C 2.502 179.535 176.870 0.271 0.000 1.073 286 L CA 1.327 56.288 54.840 0.201 0.000 0.745 286 L CB -0.582 41.631 42.059 0.258 0.000 0.894 286 L HN 0.357 nan 8.230 nan 0.000 0.432 287 I N -0.138 120.397 120.570 -0.058 0.000 2.163 287 I HA -0.302 3.864 4.170 -0.006 0.000 0.243 287 I C 2.437 178.481 176.117 -0.122 0.000 1.085 287 I CA 1.507 62.582 61.300 -0.375 0.000 1.347 287 I CB -0.286 37.229 38.000 -0.808 0.000 1.044 287 I HN 0.291 nan 8.210 nan 0.000 0.408 288 E N -0.375 119.676 120.200 -0.249 0.000 2.204 288 E HA -0.132 4.215 4.350 -0.006 0.000 0.194 288 E C 0.242 176.557 176.600 -0.475 0.000 0.989 288 E CA 0.766 56.915 56.400 -0.418 0.000 0.824 288 E CB 0.108 29.399 29.700 -0.682 0.000 0.756 288 E HN 0.570 nan 8.360 nan 0.000 0.477 289 H N -1.408 117.753 119.070 0.152 0.000 2.386 289 H HA 0.027 4.580 4.556 -0.006 0.000 0.232 289 H C 0.011 175.471 175.328 0.220 0.000 1.416 289 H CA -0.385 55.752 56.048 0.148 0.000 1.285 289 H CB -0.499 29.305 29.762 0.070 0.000 1.625 289 H HN 0.312 nan 8.280 nan 0.000 0.521 290 W N 1.705 123.095 121.300 0.151 0.000 2.453 290 W HA -0.031 4.626 4.660 -0.006 0.000 0.289 290 W C -0.187 176.408 176.519 0.127 0.000 1.215 290 W CA 0.648 58.099 57.345 0.176 0.000 1.297 290 W CB 0.633 30.270 29.460 0.296 0.000 1.113 290 W HN 0.255 nan 8.180 nan 0.000 0.551 291 Q N 2.366 122.289 119.800 0.205 0.000 2.431 291 Q HA 0.210 4.547 4.340 -0.006 0.000 0.234 291 Q C -0.531 175.469 176.000 0.001 0.000 1.203 291 Q CA 0.720 56.564 55.803 0.069 0.000 0.902 291 Q CB 0.456 29.267 28.738 0.122 0.000 1.455 291 Q HN 0.283 nan 8.270 nan 0.000 0.515 292 R N 0.000 120.445 120.500 -0.091 0.000 2.786 292 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 292 R CA 0.000 56.054 56.100 -0.076 0.000 0.921 292 R CB 0.000 30.250 30.300 -0.084 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535