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 3mkf_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPQPLEQIKL SESQLSGRVG MIEMDLASGR TLTAWRADER FPMMSTFKVV DATA SEQUENCE LcGAVLARVD AGDEQLERKI HYRQQDLVDY SPVSEKHLAD GMTVGELcAA DATA SEQUENCE AITMSDNSAA 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 0.000 174.715 174.600 0.192 0.000 1.055 26 S CA 0.000 58.253 58.200 0.088 0.000 1.107 26 S CB 0.000 63.232 63.200 0.054 0.000 0.593 27 P HA 0.242 nan 4.420 nan 0.000 0.273 27 P C -0.688 176.578 177.300 -0.057 0.000 1.250 27 P CA -0.519 62.588 63.100 0.011 0.000 0.793 27 P CB 0.313 31.994 31.700 -0.033 0.000 1.011 28 Q N 1.062 120.707 119.800 -0.258 0.000 2.395 28 Q HA 0.010 4.350 4.340 0.001 0.000 0.271 28 Q C -1.569 174.345 176.000 -0.144 0.000 1.026 28 Q CA -1.068 54.509 55.803 -0.377 0.000 0.900 28 Q CB -0.786 27.773 28.738 -0.298 0.000 1.266 28 Q HN 0.302 nan 8.270 nan 0.000 0.430 29 P HA -0.183 nan 4.420 nan 0.000 0.216 29 P C 1.280 178.508 177.300 -0.120 0.000 1.157 29 P CA 1.418 64.495 63.100 -0.038 0.000 0.880 29 P CB 0.130 31.833 31.700 0.005 0.000 0.791 30 L N -1.153 119.993 121.223 -0.128 0.000 2.141 30 L HA -0.150 4.190 4.340 0.001 0.000 0.209 30 L C 2.552 179.256 176.870 -0.277 0.000 1.094 30 L CA 1.317 56.029 54.840 -0.213 0.000 0.763 30 L CB -0.841 41.164 42.059 -0.089 0.000 0.908 30 L HN -0.021 nan 8.230 nan 0.000 0.437 31 E N 0.497 120.590 120.200 -0.179 0.000 2.072 31 E HA -0.267 4.084 4.350 0.001 0.000 0.191 31 E C 2.069 178.570 176.600 -0.164 0.000 0.985 31 E CA 1.309 57.616 56.400 -0.156 0.000 0.801 31 E CB -0.032 29.602 29.700 -0.109 0.000 0.750 31 E HN 0.283 nan 8.360 nan 0.000 0.452 32 Q N 0.374 120.087 119.800 -0.145 0.000 2.084 32 Q HA -0.067 4.273 4.340 0.001 0.000 0.202 32 Q C 2.122 178.010 176.000 -0.185 0.000 0.978 32 Q CA 1.863 57.590 55.803 -0.125 0.000 0.844 32 Q CB -0.451 28.239 28.738 -0.080 0.000 0.898 32 Q HN 0.483 nan 8.270 nan 0.000 0.426 33 I N 0.135 120.532 120.570 -0.288 0.000 2.208 33 I HA -0.326 3.845 4.170 0.001 0.000 0.245 33 I C 2.170 178.012 176.117 -0.457 0.000 1.097 33 I CA 1.525 62.567 61.300 -0.429 0.000 1.363 33 I CB -0.247 37.325 38.000 -0.714 0.000 1.051 33 I HN 0.205 nan 8.210 nan 0.000 0.413 34 K N 0.625 120.732 120.400 -0.488 0.000 2.057 34 K HA -0.149 4.171 4.320 0.001 0.000 0.207 34 K C 2.085 178.599 176.600 -0.144 0.000 1.049 34 K CA 1.284 57.383 56.287 -0.314 0.000 0.931 34 K CB -0.240 32.117 32.500 -0.239 0.000 0.714 34 K HN 0.264 nan 8.250 nan 0.000 0.440 35 L N 0.740 121.886 121.223 -0.129 0.000 2.042 35 L HA -0.237 4.104 4.340 0.001 0.000 0.210 35 L C 2.422 179.258 176.870 -0.057 0.000 1.076 35 L CA 1.179 55.975 54.840 -0.073 0.000 0.749 35 L CB -0.452 41.568 42.059 -0.066 0.000 0.893 35 L HN 0.145 nan 8.230 nan 0.000 0.432 36 S N -0.555 115.099 115.700 -0.077 0.000 2.356 36 S HA -0.195 4.276 4.470 0.001 0.000 0.223 36 S C 1.823 176.418 174.600 -0.010 0.000 1.032 36 S CA 1.282 59.455 58.200 -0.045 0.000 1.005 36 S CB -0.216 62.948 63.200 -0.059 0.000 0.867 36 S HN 0.440 nan 8.310 nan 0.000 0.449 37 E N 1.208 121.404 120.200 -0.007 0.000 2.077 37 E HA -0.137 4.214 4.350 0.001 0.000 0.193 37 E C 2.504 179.134 176.600 0.051 0.000 0.989 37 E CA 1.506 57.943 56.400 0.061 0.000 0.800 37 E CB -0.260 29.515 29.700 0.126 0.000 0.746 37 E HN 0.649 nan 8.360 nan 0.000 0.452 38 S N 1.012 116.728 115.700 0.027 0.000 2.368 38 S HA -0.221 4.249 4.470 0.001 0.000 0.225 38 S C 1.990 176.602 174.600 0.020 0.000 1.030 38 S CA 1.011 59.226 58.200 0.025 0.000 0.999 38 S CB -0.310 62.898 63.200 0.012 0.000 0.844 38 S HN 0.226 nan 8.310 nan 0.000 0.459 39 Q N 0.647 120.453 119.800 0.010 0.000 2.123 39 Q HA 0.202 4.542 4.340 0.001 0.000 0.199 39 Q C 2.187 178.197 176.000 0.017 0.000 0.966 39 Q CA 1.105 56.914 55.803 0.009 0.000 0.845 39 Q CB -0.312 28.426 28.738 -0.000 0.000 0.907 39 Q HN 0.541 nan 8.270 nan 0.000 0.439 40 L N -0.326 120.913 121.223 0.026 0.000 2.341 40 L HA 0.029 4.369 4.340 0.001 0.000 0.214 40 L C 0.596 177.491 176.870 0.042 0.000 1.115 40 L CA 0.006 54.867 54.840 0.036 0.000 0.820 40 L CB 0.139 42.227 42.059 0.048 0.000 0.944 40 L HN 0.026 nan 8.230 nan 0.000 0.452 41 S N 0.079 115.806 115.700 0.045 0.000 3.581 41 S HA -0.143 4.328 4.470 0.001 0.000 0.354 41 S C 0.353 174.989 174.600 0.060 0.000 1.059 41 S CA 0.486 58.715 58.200 0.048 0.000 1.060 41 S CB -1.603 61.618 63.200 0.036 0.000 0.908 41 S HN 0.707 nan 8.310 nan 0.000 0.475 42 G N -0.370 108.478 108.800 0.082 0.000 2.725 42 G HA2 0.673 4.633 3.960 0.001 0.000 0.288 42 G HA3 0.673 4.633 3.960 0.001 0.000 0.288 42 G C -0.959 174.036 174.900 0.158 0.000 1.399 42 G CA -1.085 44.078 45.100 0.104 0.000 0.859 42 G HN 0.256 nan 8.290 nan 0.000 0.479 43 R N -0.568 120.054 120.500 0.203 0.000 2.349 43 R HA 0.543 4.884 4.340 0.001 0.000 0.299 43 R C -0.709 175.863 176.300 0.453 0.000 1.027 43 R CA -0.455 55.839 56.100 0.324 0.000 0.958 43 R CB 1.846 32.307 30.300 0.268 0.000 1.047 43 R HN 0.238 nan 8.270 nan 0.000 0.468 44 V N 1.658 121.857 119.914 0.475 0.000 2.483 44 V HA 0.559 4.680 4.120 0.001 0.000 0.295 44 V C 0.430 176.778 176.094 0.424 0.000 1.035 44 V CA -0.658 61.850 62.300 0.348 0.000 0.896 44 V CB 1.914 33.853 31.823 0.194 0.000 0.986 44 V HN 0.950 nan 8.190 nan 0.000 0.447 45 G N 4.405 113.119 108.800 -0.144 0.000 2.530 45 G HA2 0.700 4.661 3.960 0.001 0.000 0.316 45 G HA3 0.700 4.661 3.960 0.001 0.000 0.316 45 G C -1.053 173.781 174.900 -0.109 0.000 1.298 45 G CA -0.454 44.497 45.100 -0.247 0.000 0.948 45 G HN 0.483 nan 8.290 nan 0.000 0.486 46 M N 3.111 122.757 119.600 0.077 0.000 2.421 46 M HA 0.682 5.162 4.480 0.001 0.000 0.287 46 M C -2.239 174.102 176.300 0.070 0.000 1.183 46 M CA -0.867 54.462 55.300 0.048 0.000 0.916 46 M CB 2.228 34.876 32.600 0.080 0.000 1.701 46 M HN 0.565 nan 8.290 nan 0.000 0.470 47 I N 2.398 122.984 120.570 0.027 0.000 2.802 47 I HA 0.460 4.631 4.170 0.001 0.000 0.298 47 I C -1.543 174.581 176.117 0.011 0.000 1.176 47 I CA -0.237 61.081 61.300 0.030 0.000 1.025 47 I CB 2.377 40.398 38.000 0.034 0.000 1.243 47 I HN 0.854 nan 8.210 nan 0.000 0.424 48 E N 8.138 128.334 120.200 -0.006 0.000 2.218 48 E HA 0.468 4.819 4.350 0.001 0.000 0.263 48 E C -1.775 174.790 176.600 -0.059 0.000 0.879 48 E CA -0.770 55.609 56.400 -0.036 0.000 0.762 48 E CB 1.756 31.402 29.700 -0.090 0.000 1.166 48 E HN 0.650 nan 8.360 nan 0.000 0.415 49 M N 4.206 123.784 119.600 -0.038 0.000 2.327 49 M HA 0.328 4.808 4.480 0.001 0.000 0.298 49 M C -1.433 174.848 176.300 -0.030 0.000 1.065 49 M CA -0.769 54.510 55.300 -0.034 0.000 0.916 49 M CB 1.796 34.393 32.600 -0.006 0.000 1.630 49 M HN 0.384 nan 8.290 nan 0.000 0.442 50 D N 3.643 124.017 120.400 -0.044 0.000 2.493 50 D HA 0.018 4.659 4.640 0.001 0.000 0.240 50 D C 0.866 177.159 176.300 -0.011 0.000 1.142 50 D CA 0.141 54.124 54.000 -0.027 0.000 0.872 50 D CB 1.297 42.076 40.800 -0.035 0.000 1.173 50 D HN 0.619 nan 8.370 nan 0.000 0.467 51 L N 4.340 125.560 121.223 -0.005 0.000 2.056 51 L HA -0.124 4.217 4.340 0.001 0.000 0.207 51 L C 1.991 178.853 176.870 -0.014 0.000 1.078 51 L CA 1.992 56.827 54.840 -0.008 0.000 0.749 51 L CB -0.572 41.473 42.059 -0.022 0.000 0.901 51 L HN 0.477 nan 8.230 nan 0.000 0.433 52 A N -1.169 121.639 122.820 -0.020 0.000 1.873 52 A HA -0.159 4.161 4.320 0.001 0.000 0.215 52 A C 2.386 179.961 177.584 -0.015 0.000 1.186 52 A CA 2.077 54.102 52.037 -0.020 0.000 0.616 52 A CB -0.809 18.177 19.000 -0.023 0.000 0.823 52 A HN 0.626 nan 8.150 nan 0.000 0.442 53 S N -3.390 112.301 115.700 -0.016 0.000 2.506 53 S HA 0.421 4.891 4.470 0.001 0.000 0.219 53 S C 1.436 176.028 174.600 -0.013 0.000 1.031 53 S CA 1.160 59.351 58.200 -0.015 0.000 0.911 53 S CB 0.256 63.446 63.200 -0.017 0.000 0.812 53 S HN 1.945 nan 8.310 nan 0.000 0.497 54 G N 1.949 110.741 108.800 -0.013 0.000 2.157 54 G HA2 -0.308 3.652 3.960 0.001 0.000 0.248 54 G HA3 -0.308 3.652 3.960 0.001 0.000 0.248 54 G C 0.090 174.980 174.900 -0.017 0.000 0.979 54 G CA 0.102 45.195 45.100 -0.011 0.000 0.650 54 G HN 0.759 nan 8.290 nan 0.000 0.529 55 R N 1.219 121.705 120.500 -0.024 0.000 2.502 55 R HA 0.291 4.632 4.340 0.001 0.000 0.292 55 R C -0.256 176.021 176.300 -0.039 0.000 0.998 55 R CA 0.857 56.938 56.100 -0.031 0.000 1.056 55 R CB 0.006 30.283 30.300 -0.038 0.000 0.939 55 R HN 0.126 nan 8.270 nan 0.000 0.411 56 T N 6.795 121.329 114.554 -0.033 0.000 2.749 56 T HA 0.121 4.472 4.350 0.001 0.000 0.295 56 T C 1.212 175.880 174.700 -0.052 0.000 0.936 56 T CA -0.728 61.351 62.100 -0.035 0.000 1.060 56 T CB 0.997 69.855 68.868 -0.016 0.000 0.904 56 T HN 0.438 nan 8.240 nan 0.000 0.500 57 L N 2.331 123.505 121.223 -0.082 0.000 2.102 57 L HA 0.201 4.542 4.340 0.001 0.000 0.202 57 L C 1.378 178.204 176.870 -0.072 0.000 1.076 57 L CA 1.311 56.084 54.840 -0.111 0.000 0.761 57 L CB -0.557 41.375 42.059 -0.212 0.000 0.921 57 L HN 0.662 nan 8.230 nan 0.000 0.444 58 T N -1.528 112.996 114.554 -0.050 0.000 2.830 58 T HA 0.690 5.041 4.350 0.001 0.000 0.322 58 T C -1.993 172.724 174.700 0.029 0.000 1.501 58 T CA -0.007 62.090 62.100 -0.005 0.000 1.036 58 T CB 1.893 70.754 68.868 -0.010 0.000 1.379 58 T HN 0.253 nan 8.240 nan 0.000 0.493 59 A N 2.395 125.264 122.820 0.081 0.000 2.605 59 A HA 0.755 5.076 4.320 0.001 0.000 0.294 59 A C -2.207 175.519 177.584 0.237 0.000 1.062 59 A CA -0.717 51.392 52.037 0.119 0.000 0.682 59 A CB 1.478 20.521 19.000 0.071 0.000 1.278 59 A HN 0.902 nan 8.150 nan 0.000 0.410 60 W N 2.675 123.984 121.300 0.015 0.000 3.326 60 W HA 0.428 5.089 4.660 0.001 0.000 0.333 60 W C -0.236 176.324 176.519 0.069 0.000 1.108 60 W CA -0.425 56.940 57.345 0.034 0.000 1.245 60 W CB 1.086 30.560 29.460 0.024 0.000 1.331 60 W HN 1.039 nan 8.180 nan 0.000 0.464 61 R N 2.384 122.635 120.500 -0.416 0.000 3.516 61 R HA -0.243 4.098 4.340 0.001 0.000 0.271 61 R C 1.057 177.393 176.300 0.060 0.000 1.098 61 R CA 0.987 56.957 56.100 -0.217 0.000 0.732 61 R CB -1.754 28.469 30.300 -0.127 0.000 1.152 61 R HN 0.454 nan 8.270 nan 0.000 0.455 62 A N 0.976 123.819 122.820 0.038 0.000 2.168 62 A HA -0.134 4.187 4.320 0.001 0.000 0.215 62 A C 1.516 179.154 177.584 0.089 0.000 1.152 62 A CA 1.432 53.519 52.037 0.085 0.000 0.716 62 A CB -0.078 18.959 19.000 0.061 0.000 0.794 62 A HN 0.531 nan 8.150 nan 0.000 0.465 63 D N -0.448 119.983 120.400 0.053 0.000 2.369 63 D HA 0.068 4.709 4.640 0.001 0.000 0.211 63 D C 0.114 176.436 176.300 0.038 0.000 1.077 63 D CA -0.039 53.983 54.000 0.036 0.000 0.842 63 D CB -0.238 40.561 40.800 -0.001 0.000 0.947 63 D HN 0.500 nan 8.370 nan 0.000 0.509 64 E N 0.607 120.858 120.200 0.085 0.000 2.242 64 E HA 0.390 4.741 4.350 0.001 0.000 0.275 64 E C -0.074 176.548 176.600 0.038 0.000 1.002 64 E CA -0.792 55.617 56.400 0.015 0.000 0.841 64 E CB 1.787 31.461 29.700 -0.042 0.000 1.109 64 E HN -0.017 nan 8.360 nan 0.000 0.394 65 R N 1.623 122.033 120.500 -0.150 0.000 2.390 65 R HA 0.374 4.714 4.340 0.001 0.000 0.291 65 R C -0.826 175.231 176.300 -0.405 0.000 1.070 65 R CA 0.028 56.043 56.100 -0.142 0.000 1.014 65 R CB 0.459 30.678 30.300 -0.136 0.000 1.007 65 R HN 0.334 nan 8.270 nan 0.000 0.466 66 F N 2.422 122.265 119.950 -0.178 0.000 2.578 66 F HA 0.350 4.877 4.527 0.001 0.000 0.311 66 F C -2.038 173.549 175.800 -0.355 0.000 1.094 66 F CA -2.902 54.941 58.000 -0.262 0.000 0.923 66 F CB 1.877 40.650 39.000 -0.378 0.000 1.230 66 F HN 0.312 nan 8.300 nan 0.000 0.450 67 P HA 0.152 nan 4.420 nan 0.000 0.264 67 P C 0.534 177.720 177.300 -0.190 0.000 1.193 67 P CA 0.270 63.309 63.100 -0.102 0.000 0.763 67 P CB 0.547 32.232 31.700 -0.024 0.000 0.810 68 M N 2.123 121.653 119.600 -0.116 0.000 2.200 68 M HA -0.102 4.378 4.480 0.001 0.000 0.265 68 M C 1.018 177.429 176.300 0.186 0.000 1.066 68 M CA 1.372 56.681 55.300 0.015 0.000 1.127 68 M CB -0.487 32.185 32.600 0.121 0.000 1.379 68 M HN 0.431 nan 8.290 nan 0.000 0.420 69 M N -1.436 118.246 119.600 0.137 0.000 7.319 69 M HA -0.369 4.112 4.480 0.001 0.000 0.104 69 M C 1.073 177.555 176.300 0.304 0.000 0.480 69 M CA 1.370 56.776 55.300 0.177 0.000 1.311 69 M CB -1.397 31.291 32.600 0.147 0.000 0.421 69 M HN 0.026 nan 8.290 nan 0.000 0.263 70 S N -0.178 115.658 115.700 0.227 0.000 2.555 70 S HA -0.056 4.414 4.470 0.001 0.000 0.230 70 S C 1.602 176.254 174.600 0.086 0.000 0.978 70 S CA 1.272 59.576 58.200 0.173 0.000 0.934 70 S CB -0.715 62.525 63.200 0.067 0.000 0.766 70 S HN 0.792 nan 8.310 nan 0.000 0.533 71 T N 0.491 115.148 114.554 0.172 0.000 2.929 71 T HA -0.154 4.197 4.350 0.001 0.000 0.271 71 T C 1.569 176.348 174.700 0.131 0.000 1.085 71 T CA 1.004 63.191 62.100 0.145 0.000 1.125 71 T CB -0.861 68.148 68.868 0.236 0.000 0.874 71 T HN 0.577 nan 8.240 nan 0.000 0.494 72 F N 1.959 121.955 119.950 0.077 0.000 2.333 72 F HA 0.197 4.724 4.527 0.001 0.000 0.300 72 F C 1.914 177.730 175.800 0.028 0.000 1.083 72 F CA 0.465 58.495 58.000 0.050 0.000 1.395 72 F CB -0.493 38.519 39.000 0.019 0.000 1.056 72 F HN 0.048 nan 8.300 nan 0.000 0.529 73 K N 0.810 120.691 120.400 -0.866 0.000 2.209 73 K HA -0.073 4.248 4.320 0.001 0.000 0.204 73 K C 1.988 178.373 176.600 -0.358 0.000 1.048 73 K CA 1.288 57.073 56.287 -0.837 0.000 0.940 73 K CB -0.288 31.834 32.500 -0.630 0.000 0.729 73 K HN 0.299 nan 8.250 nan 0.000 0.451 74 V N 0.476 120.289 119.914 -0.168 0.000 2.379 74 V HA -0.196 3.924 4.120 0.001 0.000 0.245 74 V C 2.140 178.247 176.094 0.022 0.000 1.044 74 V CA 1.367 63.650 62.300 -0.028 0.000 1.036 74 V CB -0.234 31.613 31.823 0.040 0.000 0.664 74 V HN 0.064 nan 8.190 nan 0.000 0.453 75 V N -0.000 119.943 119.914 0.048 0.000 2.358 75 V HA -0.228 3.892 4.120 0.001 0.000 0.246 75 V C 2.409 178.548 176.094 0.075 0.000 1.047 75 V CA 1.941 64.320 62.300 0.132 0.000 1.035 75 V CB -0.640 31.302 31.823 0.198 0.000 0.658 75 V HN 0.530 nan 8.190 nan 0.000 0.452 76 L N 0.261 121.482 121.223 -0.002 0.000 1.990 76 L HA -0.228 4.113 4.340 0.001 0.000 0.213 76 L C 2.310 179.111 176.870 -0.116 0.000 1.072 76 L CA 2.423 57.227 54.840 -0.061 0.000 0.755 76 L CB -0.961 41.009 42.059 -0.147 0.000 0.889 76 L HN 0.359 nan 8.230 nan 0.000 0.432 77 c N 0.140 118.677 118.600 -0.105 0.000 2.448 77 c HA 0.083 4.653 4.570 0.001 0.000 0.280 77 c C 2.745 176.869 174.090 0.056 0.000 1.398 77 c CA 0.259 56.560 56.329 -0.047 0.000 1.774 77 c CB -1.901 40.549 42.510 -0.100 0.000 1.888 77 c HN 0.795 nan 8.230 nan 0.000 0.519 78 G N 0.826 109.656 108.800 0.050 0.000 2.440 78 G HA2 -0.097 3.863 3.960 0.001 0.000 0.218 78 G HA3 -0.097 3.863 3.960 0.001 0.000 0.218 78 G C 1.879 176.687 174.900 -0.154 0.000 1.154 78 G CA 1.056 46.199 45.100 0.073 0.000 0.767 78 G HN 0.584 nan 8.290 nan 0.000 0.552 79 A N 0.082 122.587 122.820 -0.525 0.000 1.902 79 A HA 0.083 4.404 4.320 0.001 0.000 0.217 79 A C 2.615 179.924 177.584 -0.459 0.000 1.181 79 A CA 1.815 53.189 52.037 -1.106 0.000 0.623 79 A CB -0.641 17.703 19.000 -1.093 0.000 0.818 79 A HN 0.262 nan 8.150 nan 0.000 0.443 80 V N 0.158 119.934 119.914 -0.229 0.000 2.287 80 V HA -0.283 3.838 4.120 0.001 0.000 0.248 80 V C 2.569 178.645 176.094 -0.029 0.000 1.053 80 V CA 2.080 64.324 62.300 -0.094 0.000 1.027 80 V CB -0.802 30.995 31.823 -0.043 0.000 0.646 80 V HN 0.578 nan 8.190 nan 0.000 0.447 81 L N 0.019 121.253 121.223 0.017 0.000 2.083 81 L HA -0.153 4.188 4.340 0.001 0.000 0.209 81 L C 2.697 179.583 176.870 0.026 0.000 1.083 81 L CA 1.450 56.321 54.840 0.052 0.000 0.752 81 L CB -0.776 41.334 42.059 0.084 0.000 0.899 81 L HN 0.363 nan 8.230 nan 0.000 0.433 82 A N 0.061 122.880 122.820 -0.001 0.000 1.933 82 A HA -0.210 4.111 4.320 0.001 0.000 0.218 82 A C 2.393 179.993 177.584 0.028 0.000 1.175 82 A CA 1.479 53.545 52.037 0.049 0.000 0.628 82 A CB -0.437 18.642 19.000 0.133 0.000 0.814 82 A HN 0.311 nan 8.150 nan 0.000 0.444 83 R N -0.779 119.711 120.500 -0.017 0.000 2.092 83 R HA -0.066 4.274 4.340 0.001 0.000 0.231 83 R C 2.041 178.350 176.300 0.016 0.000 1.119 83 R CA 1.378 57.478 56.100 -0.001 0.000 0.970 83 R CB -0.460 29.828 30.300 -0.020 0.000 0.864 83 R HN 0.396 nan 8.270 nan 0.000 0.440 84 V N 1.495 121.420 119.914 0.019 0.000 2.295 84 V HA -0.261 3.860 4.120 0.001 0.000 0.246 84 V C 1.533 177.643 176.094 0.025 0.000 1.049 84 V CA 1.990 64.306 62.300 0.026 0.000 1.024 84 V CB -0.434 31.410 31.823 0.035 0.000 0.648 84 V HN 0.281 nan 8.190 nan 0.000 0.447 85 D N 0.587 121.004 120.400 0.029 0.000 2.149 85 D HA -0.131 4.509 4.640 0.001 0.000 0.198 85 D C 2.057 178.376 176.300 0.031 0.000 0.990 85 D CA 1.661 55.679 54.000 0.030 0.000 0.839 85 D CB -0.287 40.536 40.800 0.039 0.000 0.948 85 D HN 0.481 nan 8.370 nan 0.000 0.460 86 A N -0.308 122.533 122.820 0.035 0.000 2.206 86 A HA 0.338 4.658 4.320 0.001 0.000 0.211 86 A C 1.792 179.393 177.584 0.028 0.000 1.158 86 A CA 1.220 53.278 52.037 0.035 0.000 0.761 86 A CB -0.264 18.761 19.000 0.042 0.000 0.801 86 A HN 0.273 nan 8.150 nan 0.000 0.473 87 G N -0.807 108.008 108.800 0.025 0.000 2.137 87 G HA2 -0.224 3.736 3.960 0.001 0.000 0.237 87 G HA3 -0.224 3.736 3.960 0.001 0.000 0.237 87 G C 0.157 175.071 174.900 0.023 0.000 1.002 87 G CA 0.535 45.648 45.100 0.022 0.000 0.702 87 G HN 0.414 nan 8.290 nan 0.000 0.515 88 D N -0.246 120.168 120.400 0.023 0.000 2.369 88 D HA 0.396 5.036 4.640 0.001 0.000 0.211 88 D C 0.804 177.117 176.300 0.022 0.000 1.077 88 D CA 0.802 54.816 54.000 0.023 0.000 0.842 88 D CB 0.673 41.487 40.800 0.023 0.000 0.947 88 D HN 0.572 nan 8.370 nan 0.000 0.509 89 E N -0.113 120.100 120.200 0.022 0.000 2.407 89 E HA 0.364 4.715 4.350 0.001 0.000 0.279 89 E C -1.721 174.896 176.600 0.028 0.000 1.012 89 E CA -0.581 55.833 56.400 0.024 0.000 0.800 89 E CB 1.266 30.978 29.700 0.019 0.000 1.276 89 E HN -0.205 nan 8.360 nan 0.000 0.452 90 Q N 2.421 122.240 119.800 0.031 0.000 2.347 90 Q HA 0.437 4.778 4.340 0.001 0.000 0.271 90 Q C 0.419 176.446 176.000 0.044 0.000 1.064 90 Q CA -0.540 55.284 55.803 0.034 0.000 0.800 90 Q CB 2.080 30.836 28.738 0.030 0.000 1.304 90 Q HN 0.550 nan 8.270 nan 0.000 0.438 91 L N 1.156 122.413 121.223 0.056 0.000 2.265 91 L HA -0.194 4.147 4.340 0.001 0.000 0.215 91 L C 1.138 178.044 176.870 0.060 0.000 1.117 91 L CA 1.238 56.127 54.840 0.081 0.000 0.782 91 L CB -0.031 42.094 42.059 0.111 0.000 0.914 91 L HN 0.720 nan 8.230 nan 0.000 0.441 92 E N -0.360 119.865 120.200 0.042 0.000 2.285 92 E HA -0.069 4.281 4.350 0.001 0.000 0.194 92 E C 0.951 177.566 176.600 0.025 0.000 0.997 92 E CA 0.039 56.458 56.400 0.031 0.000 0.845 92 E CB -0.032 29.684 29.700 0.027 0.000 0.782 92 E HN 0.201 nan 8.360 nan 0.000 0.491 93 R N 1.974 122.490 120.500 0.028 0.000 2.480 93 R HA -0.011 4.330 4.340 0.001 0.000 0.303 93 R C -0.335 175.972 176.300 0.013 0.000 0.985 93 R CA 0.263 56.379 56.100 0.027 0.000 1.051 93 R CB 0.285 30.604 30.300 0.032 0.000 0.935 93 R HN -0.140 nan 8.270 nan 0.000 0.410 94 K N 5.459 125.864 120.400 0.009 0.000 2.227 94 K HA 0.228 4.549 4.320 0.001 0.000 0.280 94 K C -0.584 175.973 176.600 -0.072 0.000 1.041 94 K CA -0.379 55.872 56.287 -0.061 0.000 0.905 94 K CB 0.726 33.182 32.500 -0.073 0.000 1.068 94 K HN 0.547 nan 8.250 nan 0.000 0.470 95 I N 5.132 125.640 120.570 -0.103 0.000 2.321 95 I HA 0.173 4.344 4.170 0.001 0.000 0.291 95 I C -0.024 176.029 176.117 -0.105 0.000 0.998 95 I CA -0.764 60.532 61.300 -0.007 0.000 1.227 95 I CB 0.945 38.994 38.000 0.082 0.000 1.368 95 I HN 0.513 nan 8.210 nan 0.000 0.466 96 H N 6.918 126.034 119.070 0.078 0.000 2.488 96 H HA 0.380 4.936 4.556 0.001 0.000 0.322 96 H C -1.016 174.328 175.328 0.027 0.000 1.078 96 H CA -0.275 55.750 56.048 -0.037 0.000 1.260 96 H CB 1.303 31.031 29.762 -0.058 0.000 1.425 96 H HN 0.512 nan 8.280 nan 0.000 0.471 97 Y N 0.184 120.539 120.300 0.092 0.000 2.698 97 Y HA 0.684 5.235 4.550 0.001 0.000 0.332 97 Y C -0.385 175.546 175.900 0.051 0.000 1.119 97 Y CA -1.429 56.704 58.100 0.055 0.000 1.109 97 Y CB 1.320 39.798 38.460 0.029 0.000 1.308 97 Y HN 0.313 nan 8.280 nan 0.000 0.499 98 R N 0.022 120.651 120.500 0.215 0.000 2.892 98 R HA 0.265 4.606 4.340 0.001 0.000 0.265 98 R C 0.638 177.027 176.300 0.149 0.000 1.025 98 R CA -0.996 55.168 56.100 0.106 0.000 0.982 98 R CB 1.977 32.313 30.300 0.060 0.000 1.185 98 R HN 0.931 nan 8.270 nan 0.000 0.484 99 Q N 0.803 120.652 119.800 0.082 0.000 2.181 99 Q HA -0.244 4.096 4.340 0.001 0.000 0.205 99 Q C 1.011 177.042 176.000 0.051 0.000 0.980 99 Q CA 1.914 57.759 55.803 0.071 0.000 0.862 99 Q CB 0.237 28.995 28.738 0.033 0.000 0.905 99 Q HN 0.468 nan 8.270 nan 0.000 0.429 100 Q N 0.250 120.072 119.800 0.036 0.000 2.364 100 Q HA -0.116 4.225 4.340 0.001 0.000 0.207 100 Q C 0.899 176.903 176.000 0.007 0.000 0.970 100 Q CA 1.256 57.067 55.803 0.013 0.000 0.888 100 Q CB 0.209 28.949 28.738 0.003 0.000 0.951 100 Q HN 0.399 nan 8.270 nan 0.000 0.469 101 D N -0.290 120.132 120.400 0.037 0.000 2.347 101 D HA 0.027 4.667 4.640 0.001 0.000 0.213 101 D C 0.008 176.304 176.300 -0.007 0.000 0.985 101 D CA 0.313 54.321 54.000 0.014 0.000 0.879 101 D CB 0.280 41.116 40.800 0.060 0.000 0.919 101 D HN 0.266 nan 8.370 nan 0.000 0.526 102 L N 1.403 122.635 121.223 0.014 0.000 2.326 102 L HA 0.252 4.592 4.340 0.001 0.000 0.278 102 L C 0.564 177.426 176.870 -0.013 0.000 1.092 102 L CA -0.679 54.161 54.840 0.001 0.000 0.810 102 L CB 1.441 43.514 42.059 0.024 0.000 1.153 102 L HN -0.198 nan 8.230 nan 0.000 0.439 103 V N -1.639 118.269 119.914 -0.010 0.000 3.177 103 V HA 0.520 4.641 4.120 0.001 0.000 0.319 103 V C -0.224 175.852 176.094 -0.031 0.000 1.125 103 V CA -1.003 61.294 62.300 -0.005 0.000 1.029 103 V CB 1.882 33.728 31.823 0.037 0.000 1.119 103 V HN 0.595 nan 8.190 nan 0.000 0.452 104 D N -0.321 120.036 120.400 -0.072 0.000 2.361 104 D HA 0.236 4.876 4.640 0.001 0.000 0.239 104 D C -0.513 175.679 176.300 -0.179 0.000 1.200 104 D CA 0.666 54.495 54.000 -0.285 0.000 0.915 104 D CB -0.008 40.472 40.800 -0.535 0.000 1.170 104 D HN 0.764 nan 8.370 nan 0.000 0.444 105 Y N -0.692 119.621 120.300 0.021 0.000 3.178 105 Y HA -0.209 4.341 4.550 0.001 0.000 0.200 105 Y C 0.193 176.102 175.900 0.015 0.000 1.427 105 Y CA 0.329 58.441 58.100 0.020 0.000 1.250 105 Y CB -2.330 36.145 38.460 0.025 0.000 1.421 105 Y HN 0.092 nan 8.280 nan 0.000 0.506 106 S N 0.499 116.234 115.700 0.059 0.000 2.139 106 S HA 0.219 4.690 4.470 0.001 0.000 0.183 106 S C -1.238 173.384 174.600 0.037 0.000 1.473 106 S CA -0.628 57.596 58.200 0.040 0.000 1.263 106 S CB 0.921 64.128 63.200 0.012 0.000 1.170 106 S HN 0.287 nan 8.310 nan 0.000 0.430 107 P HA -0.022 nan 4.420 nan 0.000 0.221 107 P C 1.207 178.536 177.300 0.049 0.000 1.150 107 P CA 0.721 63.847 63.100 0.043 0.000 0.800 107 P CB 0.151 31.881 31.700 0.049 0.000 0.787 108 V N 0.898 120.850 119.914 0.064 0.000 2.436 108 V HA -0.109 4.011 4.120 0.001 0.000 0.240 108 V C 2.893 179.104 176.094 0.194 0.000 1.040 108 V CA 2.046 64.415 62.300 0.117 0.000 1.052 108 V CB -1.487 30.393 31.823 0.095 0.000 0.707 108 V HN 0.218 nan 8.190 nan 0.000 0.469 109 S N 1.847 117.627 115.700 0.135 0.000 2.399 109 S HA -0.264 4.207 4.470 0.001 0.000 0.231 109 S C 1.827 176.583 174.600 0.260 0.000 1.022 109 S CA 1.622 59.936 58.200 0.189 0.000 0.983 109 S CB -0.626 62.535 63.200 -0.065 0.000 0.803 109 S HN 0.865 nan 8.310 nan 0.000 0.480 110 E N 1.716 121.996 120.200 0.133 0.000 2.338 110 E HA -0.109 4.241 4.350 0.001 0.000 0.197 110 E C 1.635 178.259 176.600 0.041 0.000 1.007 110 E CA 0.813 57.272 56.400 0.099 0.000 0.849 110 E CB -0.314 29.410 29.700 0.039 0.000 0.774 110 E HN 0.540 nan 8.360 nan 0.000 0.506 111 K N -0.077 120.310 120.400 -0.021 0.000 2.487 111 K HA 0.039 4.360 4.320 0.001 0.000 0.192 111 K C 0.318 176.642 176.600 -0.460 0.000 1.027 111 K CA 0.311 56.453 56.287 -0.241 0.000 1.054 111 K CB 0.259 32.561 32.500 -0.331 0.000 0.824 111 K HN 0.315 nan 8.250 nan 0.000 0.510 112 H N 0.139 119.253 119.070 0.073 0.000 2.562 112 H HA 0.155 4.711 4.556 0.001 0.000 0.249 112 H C 1.089 176.318 175.328 -0.164 0.000 1.195 112 H CA -0.129 55.925 56.048 0.010 0.000 0.938 112 H CB 0.355 30.158 29.762 0.069 0.000 1.891 112 H HN 0.041 nan 8.280 nan 0.000 0.595 113 L N -0.081 121.093 121.223 -0.082 0.000 2.141 113 L HA -0.092 4.249 4.340 0.001 0.000 0.209 113 L C 2.569 179.344 176.870 -0.159 0.000 1.094 113 L CA 1.299 56.022 54.840 -0.195 0.000 0.763 113 L CB -0.105 41.913 42.059 -0.068 0.000 0.908 113 L HN 0.301 nan 8.230 nan 0.000 0.437 114 A N 0.477 123.256 122.820 -0.068 0.000 1.874 114 A HA -0.173 4.147 4.320 0.001 0.000 0.214 114 A C 1.928 179.534 177.584 0.037 0.000 1.189 114 A CA 1.616 53.640 52.037 -0.021 0.000 0.615 114 A CB -0.351 18.643 19.000 -0.009 0.000 0.830 114 A HN 0.554 nan 8.150 nan 0.000 0.443 115 D N -1.692 118.745 120.400 0.061 0.000 2.367 115 D HA 0.323 4.963 4.640 0.001 0.000 0.207 115 D C 1.065 177.380 176.300 0.025 0.000 1.034 115 D CA 0.979 55.050 54.000 0.118 0.000 0.861 115 D CB -0.438 40.438 40.800 0.128 0.000 0.943 115 D HN 0.878 nan 8.370 nan 0.000 0.515 116 G N 0.410 109.133 108.800 -0.128 0.000 2.782 116 G HA2 -0.142 3.818 3.960 0.001 0.000 0.228 116 G HA3 -0.142 3.818 3.960 0.001 0.000 0.228 116 G C -0.702 174.098 174.900 -0.167 0.000 1.372 116 G CA -0.006 44.881 45.100 -0.356 0.000 0.862 116 G HN 0.279 nan 8.290 nan 0.000 0.547 117 M N 0.461 120.010 119.600 -0.084 0.000 2.484 117 M HA 0.471 4.952 4.480 0.001 0.000 0.289 117 M C 0.642 176.893 176.300 -0.083 0.000 1.206 117 M CA -0.327 54.920 55.300 -0.090 0.000 0.892 117 M CB 2.641 35.235 32.600 -0.010 0.000 1.712 117 M HN 1.142 nan 8.290 nan 0.000 0.462 118 T N -1.092 113.414 114.554 -0.080 0.000 2.860 118 T HA 0.259 4.609 4.350 0.001 0.000 0.299 118 T C 1.083 175.768 174.700 -0.026 0.000 1.045 118 T CA -0.807 61.269 62.100 -0.040 0.000 1.071 118 T CB 0.833 69.692 68.868 -0.014 0.000 0.985 118 T HN 0.418 nan 8.240 nan 0.000 0.537 119 V N 2.682 122.594 119.914 -0.004 0.000 2.332 119 V HA -0.071 4.049 4.120 0.001 0.000 0.248 119 V C 2.885 178.980 176.094 0.001 0.000 1.055 119 V CA 2.428 64.725 62.300 -0.005 0.000 1.038 119 V CB -1.576 30.258 31.823 0.018 0.000 0.651 119 V HN 1.129 nan 8.190 nan 0.000 0.450 120 G N -0.785 108.061 108.800 0.077 0.000 2.418 120 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 120 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 120 G C 1.472 176.422 174.900 0.084 0.000 1.158 120 G CA 0.844 46.066 45.100 0.203 0.000 0.771 120 G HN 0.564 nan 8.290 nan 0.000 0.545 121 E N -0.061 120.147 120.200 0.014 0.000 2.110 121 E HA -0.035 4.316 4.350 0.001 0.000 0.193 121 E C 2.569 179.088 176.600 -0.135 0.000 0.988 121 E CA 0.421 56.792 56.400 -0.048 0.000 0.804 121 E CB -0.163 29.492 29.700 -0.075 0.000 0.745 121 E HN 0.392 nan 8.360 nan 0.000 0.458 122 L N 0.147 121.284 121.223 -0.144 0.000 2.046 122 L HA -0.240 4.101 4.340 0.001 0.000 0.208 122 L C 2.592 179.274 176.870 -0.314 0.000 1.077 122 L CA 0.803 55.531 54.840 -0.187 0.000 0.747 122 L CB -0.352 41.618 42.059 -0.148 0.000 0.896 122 L HN 0.312 nan 8.230 nan 0.000 0.432 123 c N -0.543 117.778 118.600 -0.464 0.000 2.446 123 c HA -0.108 4.463 4.570 0.001 0.000 0.277 123 c C 3.135 176.575 174.090 -1.084 0.000 1.275 123 c CA 0.650 56.459 56.329 -0.866 0.000 1.727 123 c CB -0.882 40.802 42.510 -1.376 0.000 2.010 123 c HN 0.618 nan 8.230 nan 0.000 0.486 124 A N 0.360 122.613 122.820 -0.945 0.000 1.902 124 A HA 0.006 4.326 4.320 0.001 0.000 0.217 124 A C 2.343 179.736 177.584 -0.318 0.000 1.181 124 A CA 2.168 53.837 52.037 -0.614 0.000 0.623 124 A CB -0.870 18.055 19.000 -0.125 0.000 0.818 124 A HN 0.586 nan 8.150 nan 0.000 0.443 125 A N -0.230 122.445 122.820 -0.242 0.000 1.898 125 A HA 0.198 4.518 4.320 0.001 0.000 0.216 125 A C 2.517 180.003 177.584 -0.162 0.000 1.181 125 A CA 2.019 53.970 52.037 -0.144 0.000 0.620 125 A CB -1.030 17.912 19.000 -0.097 0.000 0.819 125 A HN 1.049 nan 8.150 nan 0.000 0.442 126 A N -0.164 122.515 122.820 -0.235 0.000 1.877 126 A HA -0.080 4.241 4.320 0.001 0.000 0.216 126 A C 2.139 179.589 177.584 -0.224 0.000 1.186 126 A CA 1.661 53.562 52.037 -0.227 0.000 0.620 126 A CB -0.541 18.288 19.000 -0.286 0.000 0.822 126 A HN 0.499 nan 8.150 nan 0.000 0.443 127 I N -0.516 119.889 120.570 -0.275 0.000 2.339 127 I HA -0.140 4.030 4.170 0.001 0.000 0.245 127 I C 2.732 178.791 176.117 -0.097 0.000 1.096 127 I CA 1.719 62.909 61.300 -0.184 0.000 1.408 127 I CB -0.291 37.606 38.000 -0.172 0.000 1.092 127 I HN 0.521 nan 8.210 nan 0.000 0.423 128 T N -2.111 112.388 114.554 -0.092 0.000 3.067 128 T HA 0.083 4.433 4.350 0.001 0.000 0.257 128 T C 1.412 176.098 174.700 -0.024 0.000 1.105 128 T CA 0.476 62.559 62.100 -0.029 0.000 1.104 128 T CB 0.268 69.139 68.868 0.005 0.000 0.925 128 T HN 0.042 nan 8.240 nan 0.000 0.498 129 M N 0.454 120.030 119.600 -0.039 0.000 2.300 129 M HA 0.429 4.910 4.480 0.001 0.000 0.313 129 M C 0.963 177.256 176.300 -0.012 0.000 0.988 129 M CA -0.046 55.245 55.300 -0.015 0.000 1.012 129 M CB -0.010 32.588 32.600 -0.004 0.000 1.586 129 M HN 0.344 nan 8.290 nan 0.000 0.562 130 S N 2.501 118.179 115.700 -0.037 0.000 3.533 130 S HA -0.143 4.327 4.470 0.001 0.000 0.347 130 S C 0.166 174.763 174.600 -0.005 0.000 1.101 130 S CA 0.529 58.710 58.200 -0.031 0.000 1.009 130 S CB -1.239 61.954 63.200 -0.011 0.000 0.916 130 S HN 0.647 nan 8.310 nan 0.000 0.496 131 D N 0.763 121.149 120.400 -0.024 0.000 2.412 131 D HA 0.080 4.721 4.640 0.001 0.000 0.257 131 D C 1.263 177.567 176.300 0.006 0.000 1.217 131 D CA -0.068 53.931 54.000 -0.001 0.000 0.897 131 D CB 0.344 41.126 40.800 -0.030 0.000 1.132 131 D HN 0.355 nan 8.370 nan 0.000 0.493 132 N N 1.840 120.578 118.700 0.063 0.000 2.171 132 N HA -0.109 4.631 4.740 0.001 0.000 0.184 132 N C 1.650 177.199 175.510 0.066 0.000 1.021 132 N CA 0.660 53.769 53.050 0.097 0.000 0.854 132 N CB -0.008 38.574 38.487 0.158 0.000 0.994 132 N HN 0.297 nan 8.380 nan 0.000 0.426 133 S N 0.942 116.649 115.700 0.012 0.000 2.383 133 S HA -0.007 4.464 4.470 0.001 0.000 0.227 133 S C 2.098 176.633 174.600 -0.108 0.000 1.026 133 S CA 0.932 59.104 58.200 -0.047 0.000 0.981 133 S CB -0.229 62.911 63.200 -0.100 0.000 0.818 133 S HN 0.464 nan 8.310 nan 0.000 0.472 134 A N 1.893 124.638 122.820 -0.125 0.000 1.883 134 A HA 0.008 4.329 4.320 0.001 0.000 0.217 134 A C 2.387 179.912 177.584 -0.097 0.000 1.186 134 A CA 1.838 53.782 52.037 -0.154 0.000 0.624 134 A CB -1.207 17.704 19.000 -0.148 0.000 0.822 134 A HN 0.524 nan 8.150 nan 0.000 0.444 135 A N 0.078 122.867 122.820 -0.051 0.000 1.908 135 A HA -0.219 4.101 4.320 0.001 0.000 0.218 135 A C 1.940 179.600 177.584 0.127 0.000 1.181 135 A CA 1.944 53.980 52.037 -0.001 0.000 0.627 135 A CB -0.658 18.360 19.000 0.031 0.000 0.818 135 A HN 0.548 nan 8.150 nan 0.000 0.445 136 N N 0.057 118.863 118.700 0.177 0.000 2.188 136 N HA -0.071 4.670 4.740 0.001 0.000 0.184 136 N C 1.637 177.306 175.510 0.265 0.000 1.018 136 N CA 1.262 54.510 53.050 0.329 0.000 0.858 136 N CB -0.505 38.157 38.487 0.292 0.000 0.989 136 N HN 0.515 nan 8.380 nan 0.000 0.426 137 L N 0.439 121.709 121.223 0.078 0.000 2.046 137 L HA -0.117 4.224 4.340 0.001 0.000 0.208 137 L C 2.160 179.066 176.870 0.060 0.000 1.077 137 L CA 0.857 55.717 54.840 0.033 0.000 0.747 137 L CB -0.438 41.560 42.059 -0.101 0.000 0.896 137 L HN 0.119 nan 8.230 nan 0.000 0.432 138 L N -1.060 120.176 121.223 0.020 0.000 2.046 138 L HA -0.231 4.110 4.340 0.001 0.000 0.208 138 L C 2.525 179.414 176.870 0.033 0.000 1.077 138 L CA 0.591 55.429 54.840 -0.002 0.000 0.747 138 L CB -0.482 41.538 42.059 -0.066 0.000 0.896 138 L HN 0.220 nan 8.230 nan 0.000 0.432 139 L N 0.338 121.609 121.223 0.080 0.000 2.042 139 L HA -0.209 4.132 4.340 0.001 0.000 0.210 139 L C 2.662 179.564 176.870 0.053 0.000 1.076 139 L CA 2.095 56.943 54.840 0.014 0.000 0.749 139 L CB -0.878 41.123 42.059 -0.096 0.000 0.893 139 L HN 0.196 nan 8.230 nan 0.000 0.432 140 A N -1.469 121.513 122.820 0.271 0.000 1.933 140 A HA -0.236 4.084 4.320 0.001 0.000 0.218 140 A C 2.326 179.994 177.584 0.140 0.000 1.175 140 A CA 2.237 54.457 52.037 0.304 0.000 0.628 140 A CB -1.252 17.928 19.000 0.300 0.000 0.814 140 A HN 0.617 nan 8.150 nan 0.000 0.444 141 T N -1.960 112.645 114.554 0.085 0.000 2.962 141 T HA -0.030 4.321 4.350 0.001 0.000 0.270 141 T C 1.240 175.951 174.700 0.019 0.000 1.088 141 T CA 1.486 63.614 62.100 0.045 0.000 1.127 141 T CB -0.657 68.225 68.868 0.024 0.000 0.883 141 T HN 0.859 nan 8.240 nan 0.000 0.493 142 V N -2.526 117.389 119.914 0.001 0.000 3.376 142 V HA 0.731 4.852 4.120 0.001 0.000 0.313 142 V C 1.417 177.506 176.094 -0.009 0.000 1.393 142 V CA -0.096 62.186 62.300 -0.029 0.000 1.125 142 V CB -0.825 30.946 31.823 -0.087 0.000 1.037 142 V HN 0.710 nan 8.190 nan 0.000 0.440 143 G N -0.884 107.928 108.800 0.020 0.000 2.130 143 G HA2 0.235 4.195 3.960 0.001 0.000 0.216 143 G HA3 0.235 4.195 3.960 0.001 0.000 0.216 143 G C 1.096 175.998 174.900 0.004 0.000 0.999 143 G CA 0.098 45.218 45.100 0.033 0.000 0.686 143 G HN 2.311 nan 8.290 nan 0.000 0.515 144 G N -0.918 107.849 108.800 -0.055 0.000 2.750 144 G HA2 0.057 4.018 3.960 0.001 0.000 0.228 144 G HA3 0.057 4.018 3.960 0.001 0.000 0.228 144 G C -0.743 173.920 174.900 -0.396 0.000 1.367 144 G CA 0.287 45.194 45.100 -0.321 0.000 0.871 144 G HN 0.642 nan 8.290 nan 0.000 0.560 145 P HA -0.080 nan 4.420 nan 0.000 0.216 145 P C 2.258 179.437 177.300 -0.202 0.000 1.153 145 P CA 3.214 66.059 63.100 -0.425 0.000 0.858 145 P CB -0.169 31.239 31.700 -0.487 0.000 0.789 146 A N -0.368 122.371 122.820 -0.135 0.000 1.933 146 A HA -0.071 4.249 4.320 0.001 0.000 0.218 146 A C 2.495 180.063 177.584 -0.025 0.000 1.175 146 A CA 2.023 54.027 52.037 -0.056 0.000 0.628 146 A CB -1.835 17.153 19.000 -0.020 0.000 0.814 146 A HN 0.286 nan 8.150 nan 0.000 0.444 147 G N -0.344 108.439 108.800 -0.028 0.000 2.402 147 G HA2 -0.117 3.843 3.960 0.001 0.000 0.216 147 G HA3 -0.117 3.843 3.960 0.001 0.000 0.216 147 G C 1.468 176.393 174.900 0.042 0.000 1.162 147 G CA 1.161 46.267 45.100 0.010 0.000 0.777 147 G HN 0.452 nan 8.290 nan 0.000 0.539 148 L N 1.021 122.246 121.223 0.003 0.000 2.093 148 L HA 0.034 4.374 4.340 0.001 0.000 0.208 148 L C 2.898 179.844 176.870 0.127 0.000 1.085 148 L CA 2.341 57.222 54.840 0.069 0.000 0.755 148 L CB -0.890 41.182 42.059 0.021 0.000 0.904 148 L HN 0.173 nan 8.230 nan 0.000 0.435 149 T N -0.216 114.364 114.554 0.043 0.000 2.788 149 T HA -0.149 4.202 4.350 0.001 0.000 0.268 149 T C 1.917 176.649 174.700 0.052 0.000 1.044 149 T CA 1.258 63.380 62.100 0.036 0.000 1.139 149 T CB -0.495 68.366 68.868 -0.011 0.000 0.867 149 T HN 0.509 nan 8.240 nan 0.000 0.454 150 A N 1.181 124.038 122.820 0.062 0.000 1.902 150 A HA -0.042 4.278 4.320 0.001 0.000 0.217 150 A C 2.002 179.643 177.584 0.094 0.000 1.181 150 A CA 1.396 53.470 52.037 0.062 0.000 0.623 150 A CB -0.995 18.041 19.000 0.061 0.000 0.818 150 A HN 0.494 nan 8.150 nan 0.000 0.443 151 F N 0.594 120.546 119.950 0.003 0.000 2.095 151 F HA -0.177 4.350 4.527 0.001 0.000 0.298 151 F C 1.858 177.667 175.800 0.015 0.000 1.104 151 F CA 1.810 59.817 58.000 0.012 0.000 1.232 151 F CB -0.377 38.633 39.000 0.017 0.000 0.987 151 F HN 0.152 nan 8.300 nan 0.000 0.475 152 L N 0.082 121.292 121.223 -0.021 0.000 2.012 152 L HA -0.255 4.086 4.340 0.001 0.000 0.210 152 L C 2.756 179.537 176.870 -0.149 0.000 1.073 152 L CA 1.255 56.024 54.840 -0.118 0.000 0.748 152 L CB -0.669 41.404 42.059 0.024 0.000 0.891 152 L HN 0.028 nan 8.230 nan 0.000 0.431 153 R N -0.255 120.197 120.500 -0.080 0.000 2.105 153 R HA -0.151 4.189 4.340 0.001 0.000 0.239 153 R C 2.157 178.395 176.300 -0.103 0.000 1.135 153 R CA 1.040 57.098 56.100 -0.070 0.000 0.967 153 R CB -0.749 29.531 30.300 -0.033 0.000 0.861 153 R HN 0.440 nan 8.270 nan 0.000 0.442 154 Q N 0.581 120.298 119.800 -0.138 0.000 2.226 154 Q HA -0.058 4.283 4.340 0.001 0.000 0.204 154 Q C 1.963 177.839 176.000 -0.207 0.000 0.975 154 Q CA 0.996 56.711 55.803 -0.148 0.000 0.866 154 Q CB -0.139 28.530 28.738 -0.116 0.000 0.915 154 Q HN 0.575 nan 8.270 nan 0.000 0.440 155 I N -4.527 115.852 120.570 -0.318 0.000 3.861 155 I HA 0.388 4.558 4.170 0.001 0.000 0.329 155 I C 0.825 176.850 176.117 -0.153 0.000 1.321 155 I CA 0.529 61.669 61.300 -0.266 0.000 1.126 155 I CB -0.017 37.748 38.000 -0.392 0.000 1.018 155 I HN 0.100 nan 8.210 nan 0.000 0.407 156 G N 1.604 110.332 108.800 -0.121 0.000 2.136 156 G HA2 -0.278 3.683 3.960 0.001 0.000 0.242 156 G HA3 -0.278 3.683 3.960 0.001 0.000 0.242 156 G C -0.229 174.636 174.900 -0.057 0.000 0.989 156 G CA 0.308 45.364 45.100 -0.073 0.000 0.682 156 G HN 0.590 nan 8.290 nan 0.000 0.522 157 D N 0.251 120.611 120.400 -0.067 0.000 2.380 157 D HA 0.341 4.982 4.640 0.001 0.000 0.230 157 D C 0.990 177.272 176.300 -0.030 0.000 1.154 157 D CA -0.511 53.467 54.000 -0.037 0.000 0.859 157 D CB -0.224 40.559 40.800 -0.027 0.000 1.045 157 D HN 0.359 nan 8.370 nan 0.000 0.495 158 N N 2.041 120.728 118.700 -0.021 0.000 2.268 158 N HA 0.062 4.803 4.740 0.001 0.000 0.204 158 N C 0.899 176.402 175.510 -0.012 0.000 1.124 158 N CA -0.186 52.853 53.050 -0.018 0.000 0.838 158 N CB 1.214 39.690 38.487 -0.018 0.000 0.994 158 N HN 0.160 nan 8.380 nan 0.000 0.489 159 V N -0.779 119.131 119.914 -0.006 0.000 2.948 159 V HA 0.059 4.180 4.120 0.001 0.000 0.234 159 V C 0.812 176.906 176.094 -0.000 0.000 1.205 159 V CA 0.563 62.862 62.300 -0.002 0.000 1.234 159 V CB 0.196 32.023 31.823 0.007 0.000 1.020 159 V HN 0.092 nan 8.190 nan 0.000 0.491 160 T N 4.365 118.926 114.554 0.012 0.000 2.928 160 T HA 0.337 4.688 4.350 0.001 0.000 0.305 160 T C -0.049 174.653 174.700 0.003 0.000 1.035 160 T CA 0.300 62.411 62.100 0.018 0.000 1.145 160 T CB -0.017 68.879 68.868 0.047 0.000 0.963 160 T HN 0.611 nan 8.240 nan 0.000 0.545 161 R N 1.734 122.225 120.500 -0.014 0.000 2.584 161 R HA 0.705 5.046 4.340 0.001 0.000 0.276 161 R C -1.921 174.336 176.300 -0.070 0.000 1.046 161 R CA -1.106 54.973 56.100 -0.035 0.000 0.906 161 R CB 1.029 31.305 30.300 -0.041 0.000 1.215 161 R HN 0.408 nan 8.270 nan 0.000 0.449 162 L N 2.025 123.188 121.223 -0.100 0.000 2.322 162 L HA 0.439 4.780 4.340 0.001 0.000 0.281 162 L C -0.342 176.411 176.870 -0.195 0.000 1.014 162 L CA 0.115 54.837 54.840 -0.196 0.000 0.815 162 L CB 1.793 43.683 42.059 -0.282 0.000 1.247 162 L HN 0.842 nan 8.230 nan 0.000 0.421 163 D N 2.768 123.045 120.400 -0.205 0.000 2.457 163 D HA 0.177 4.818 4.640 0.001 0.000 0.254 163 D C 0.264 176.468 176.300 -0.161 0.000 1.097 163 D CA 0.149 54.059 54.000 -0.149 0.000 0.870 163 D CB 1.115 41.861 40.800 -0.091 0.000 1.253 163 D HN 0.427 nan 8.370 nan 0.000 0.500 164 R N -0.371 120.008 120.500 -0.202 0.000 2.939 164 R HA 0.470 4.811 4.340 0.001 0.000 0.254 164 R C -1.056 175.091 176.300 -0.255 0.000 1.123 164 R CA -0.781 55.252 56.100 -0.111 0.000 1.020 164 R CB 1.517 31.812 30.300 -0.007 0.000 1.206 164 R HN -0.145 nan 8.270 nan 0.000 0.491 165 W N 0.365 121.609 121.300 -0.093 0.000 2.367 165 W HA 0.307 4.968 4.660 0.001 0.000 0.369 165 W C 0.282 176.773 176.519 -0.047 0.000 1.276 165 W CA -0.509 56.793 57.345 -0.072 0.000 1.415 165 W CB 0.385 29.831 29.460 -0.024 0.000 1.306 165 W HN 0.138 nan 8.180 nan 0.000 0.669 166 E N 0.662 121.020 120.200 0.263 0.000 2.384 166 E HA 0.026 4.377 4.350 0.001 0.000 0.266 166 E C 0.971 177.682 176.600 0.184 0.000 1.012 166 E CA 0.476 57.000 56.400 0.207 0.000 0.901 166 E CB 0.984 30.825 29.700 0.235 0.000 0.967 166 E HN 0.541 nan 8.360 nan 0.000 0.435 167 T N -0.874 113.767 114.554 0.146 0.000 3.069 167 T HA 0.095 4.445 4.350 0.001 0.000 0.252 167 T C 0.942 175.701 174.700 0.100 0.000 1.053 167 T CA -0.170 62.014 62.100 0.141 0.000 0.964 167 T CB 0.151 69.122 68.868 0.173 0.000 1.005 167 T HN 0.159 nan 8.240 nan 0.000 0.532 168 E N 1.977 122.232 120.200 0.091 0.000 2.204 168 E HA -0.021 4.329 4.350 0.001 0.000 0.195 168 E C 1.820 178.439 176.600 0.032 0.000 0.990 168 E CA 0.994 57.432 56.400 0.063 0.000 0.821 168 E CB -0.673 29.069 29.700 0.069 0.000 0.750 168 E HN 0.703 nan 8.360 nan 0.000 0.477 169 L N -0.645 120.585 121.223 0.011 0.000 2.450 169 L HA -0.014 4.327 4.340 0.001 0.000 0.224 169 L C 1.017 177.873 176.870 -0.024 0.000 1.149 169 L CA 1.424 56.233 54.840 -0.052 0.000 0.816 169 L CB -0.361 41.596 42.059 -0.170 0.000 0.932 169 L HN -0.028 nan 8.230 nan 0.000 0.449 170 N N 0.449 119.159 118.700 0.016 0.000 2.398 170 N HA -0.082 4.658 4.740 0.001 0.000 0.188 170 N C 1.428 176.951 175.510 0.020 0.000 1.122 170 N CA 0.495 53.561 53.050 0.027 0.000 0.866 170 N CB 0.131 38.642 38.487 0.041 0.000 0.970 170 N HN 0.660 nan 8.380 nan 0.000 0.462 171 E N 1.444 121.652 120.200 0.013 0.000 2.153 171 E HA -0.093 4.258 4.350 0.001 0.000 0.194 171 E C 0.165 176.769 176.600 0.007 0.000 0.988 171 E CA 0.699 57.106 56.400 0.013 0.000 0.811 171 E CB -0.010 29.696 29.700 0.010 0.000 0.746 171 E HN 0.239 nan 8.360 nan 0.000 0.466 172 A N 0.305 123.123 122.820 -0.002 0.000 2.519 172 A HA -0.191 4.130 4.320 0.001 0.000 0.297 172 A C -0.006 177.571 177.584 -0.012 0.000 1.472 172 A CA 0.502 52.535 52.037 -0.007 0.000 0.739 172 A CB -2.345 16.662 19.000 0.011 0.000 1.096 172 A HN 0.321 nan 8.150 nan 0.000 0.414 173 L N 0.505 121.717 121.223 -0.019 0.000 2.380 173 L HA 0.358 4.698 4.340 0.001 0.000 0.273 173 L C -1.674 175.175 176.870 -0.034 0.000 1.138 173 L CA -1.965 52.863 54.840 -0.020 0.000 0.832 173 L CB 0.415 42.463 42.059 -0.019 0.000 1.124 173 L HN 0.229 nan 8.230 nan 0.000 0.454 174 P HA 0.064 nan 4.420 nan 0.000 0.266 174 P C 0.768 178.040 177.300 -0.047 0.000 1.195 174 P CA 0.461 63.533 63.100 -0.045 0.000 0.768 174 P CB 0.788 32.468 31.700 -0.034 0.000 0.838 175 G N 1.353 110.116 108.800 -0.062 0.000 2.179 175 G HA2 -0.222 3.739 3.960 0.001 0.000 0.260 175 G HA3 -0.222 3.739 3.960 0.001 0.000 0.260 175 G C 0.011 174.878 174.900 -0.055 0.000 0.977 175 G CA 0.116 45.181 45.100 -0.057 0.000 0.641 175 G HN 0.659 nan 8.290 nan 0.000 0.533 176 D N 0.341 120.706 120.400 -0.057 0.000 2.329 176 D HA 0.707 5.347 4.640 0.001 0.000 0.232 176 D C 1.124 177.386 176.300 -0.063 0.000 1.088 176 D CA 0.286 54.255 54.000 -0.051 0.000 0.835 176 D CB 0.948 41.723 40.800 -0.042 0.000 1.078 176 D HN 0.364 nan 8.370 nan 0.000 0.495 177 A N 4.776 127.561 122.820 -0.058 0.000 2.208 177 A HA 0.052 4.372 4.320 0.001 0.000 0.209 177 A C 1.147 178.694 177.584 -0.061 0.000 1.161 177 A CA 0.096 52.095 52.037 -0.063 0.000 0.782 177 A CB -0.067 18.900 19.000 -0.054 0.000 0.816 177 A HN 0.520 nan 8.150 nan 0.000 0.477 178 R N 1.302 121.767 120.500 -0.057 0.000 2.570 178 R HA 0.129 4.470 4.340 0.001 0.000 0.277 178 R C -0.494 175.760 176.300 -0.077 0.000 1.039 178 R CA 0.436 56.498 56.100 -0.063 0.000 1.065 178 R CB 0.033 30.300 30.300 -0.054 0.000 0.964 178 R HN 0.369 nan 8.270 nan 0.000 0.428 179 D N 0.252 120.594 120.400 -0.097 0.000 2.800 179 D HA -0.151 4.490 4.640 0.001 0.000 0.232 179 D C -0.203 176.042 176.300 -0.092 0.000 1.137 179 D CA 1.712 55.640 54.000 -0.120 0.000 0.718 179 D CB -1.149 39.569 40.800 -0.137 0.000 1.084 179 D HN 0.730 nan 8.370 nan 0.000 0.432 180 T N -3.748 110.759 114.554 -0.078 0.000 2.932 180 T HA 0.705 5.056 4.350 0.001 0.000 0.289 180 T C 0.102 174.771 174.700 -0.052 0.000 1.039 180 T CA -0.475 61.578 62.100 -0.080 0.000 1.024 180 T CB 3.381 72.199 68.868 -0.084 0.000 1.090 180 T HN 0.026 nan 8.240 nan 0.000 0.496 181 T N 0.050 114.569 114.554 -0.058 0.000 2.716 181 T HA 0.783 5.133 4.350 0.001 0.000 0.286 181 T C -0.789 173.941 174.700 0.050 0.000 1.052 181 T CA -0.308 61.797 62.100 0.007 0.000 1.024 181 T CB 1.469 70.370 68.868 0.054 0.000 1.349 181 T HN 1.188 nan 8.240 nan 0.000 0.525 182 T N -0.124 114.495 114.554 0.107 0.000 2.908 182 T HA 0.578 4.929 4.350 0.001 0.000 0.290 182 T C -2.211 172.616 174.700 0.213 0.000 1.034 182 T CA -1.803 60.406 62.100 0.181 0.000 1.010 182 T CB 1.396 70.340 68.868 0.126 0.000 1.068 182 T HN 0.264 nan 8.240 nan 0.000 0.481 183 P HA -0.097 nan 4.420 nan 0.000 0.216 183 P C 1.663 179.036 177.300 0.122 0.000 1.153 183 P CA 1.760 64.971 63.100 0.184 0.000 0.858 183 P CB -0.229 31.536 31.700 0.108 0.000 0.789 184 A N -0.935 121.944 122.820 0.098 0.000 1.902 184 A HA -0.163 4.158 4.320 0.001 0.000 0.217 184 A C 2.375 179.997 177.584 0.063 0.000 1.181 184 A CA 2.179 54.255 52.037 0.065 0.000 0.623 184 A CB -1.476 17.554 19.000 0.049 0.000 0.818 184 A HN 0.126 nan 8.150 nan 0.000 0.443 185 S N -1.054 114.690 115.700 0.073 0.000 2.371 185 S HA -0.133 4.338 4.470 0.001 0.000 0.224 185 S C 1.992 176.638 174.600 0.077 0.000 1.029 185 S CA 1.704 59.941 58.200 0.061 0.000 0.978 185 S CB -0.295 62.937 63.200 0.054 0.000 0.833 185 S HN 0.575 nan 8.310 nan 0.000 0.466 186 M N 2.515 122.184 119.600 0.116 0.000 2.117 186 M HA 0.025 4.506 4.480 0.001 0.000 0.262 186 M C 1.953 178.312 176.300 0.099 0.000 1.065 186 M CA 1.563 56.944 55.300 0.135 0.000 1.114 186 M CB -0.912 31.821 32.600 0.221 0.000 1.361 186 M HN 0.230 nan 8.290 nan 0.000 0.408 187 A N -0.217 122.652 122.820 0.082 0.000 1.877 187 A HA 0.057 4.378 4.320 0.001 0.000 0.216 187 A C 2.402 180.014 177.584 0.046 0.000 1.186 187 A CA 2.161 54.232 52.037 0.056 0.000 0.620 187 A CB -1.514 17.512 19.000 0.043 0.000 0.822 187 A HN 0.658 nan 8.150 nan 0.000 0.443 188 A N -1.190 121.655 122.820 0.041 0.000 1.908 188 A HA -0.106 4.214 4.320 0.001 0.000 0.218 188 A C 2.317 179.918 177.584 0.028 0.000 1.181 188 A CA 2.372 54.425 52.037 0.027 0.000 0.627 188 A CB -1.255 17.756 19.000 0.019 0.000 0.818 188 A HN 0.427 nan 8.150 nan 0.000 0.445 189 T N 0.308 114.886 114.554 0.041 0.000 2.777 189 T HA -0.049 4.302 4.350 0.001 0.000 0.266 189 T C 1.815 176.553 174.700 0.064 0.000 1.040 189 T CA 1.394 63.521 62.100 0.045 0.000 1.141 189 T CB -0.369 68.535 68.868 0.060 0.000 0.868 189 T HN 0.371 nan 8.240 nan 0.000 0.444 190 L N 0.586 121.853 121.223 0.073 0.000 2.042 190 L HA -0.104 4.237 4.340 0.001 0.000 0.210 190 L C 2.831 179.737 176.870 0.060 0.000 1.076 190 L CA 1.432 56.318 54.840 0.077 0.000 0.749 190 L CB -0.496 41.608 42.059 0.075 0.000 0.893 190 L HN 0.173 nan 8.230 nan 0.000 0.432 191 R N 0.712 121.239 120.500 0.044 0.000 2.091 191 R HA -0.203 4.138 4.340 0.001 0.000 0.238 191 R C 2.297 178.613 176.300 0.027 0.000 1.136 191 R CA 1.620 57.738 56.100 0.030 0.000 0.959 191 R CB -0.034 30.277 30.300 0.019 0.000 0.856 191 R HN 0.268 nan 8.270 nan 0.000 0.437 192 K N 0.212 120.627 120.400 0.026 0.000 2.057 192 K HA -0.122 4.199 4.320 0.001 0.000 0.207 192 K C 2.104 178.729 176.600 0.040 0.000 1.049 192 K CA 1.519 57.818 56.287 0.019 0.000 0.931 192 K CB -0.118 32.381 32.500 -0.000 0.000 0.714 192 K HN 0.221 nan 8.250 nan 0.000 0.440 193 L N 0.492 121.755 121.223 0.067 0.000 2.093 193 L HA -0.141 4.199 4.340 0.001 0.000 0.208 193 L C 2.131 179.045 176.870 0.072 0.000 1.085 193 L CA 0.945 55.844 54.840 0.099 0.000 0.755 193 L CB -0.209 41.934 42.059 0.139 0.000 0.904 193 L HN 0.162 nan 8.230 nan 0.000 0.435 194 L N -1.201 120.055 121.223 0.055 0.000 2.307 194 L HA -0.019 4.322 4.340 0.001 0.000 0.211 194 L C 2.044 178.926 176.870 0.020 0.000 1.099 194 L CA 1.360 56.223 54.840 0.038 0.000 0.816 194 L CB -0.155 41.927 42.059 0.038 0.000 0.952 194 L HN 0.399 nan 8.230 nan 0.000 0.455 195 T N -6.664 107.900 114.554 0.017 0.000 3.046 195 T HA 0.010 4.361 4.350 0.001 0.000 0.270 195 T C 1.458 176.161 174.700 0.005 0.000 0.920 195 T CA 0.398 62.501 62.100 0.005 0.000 0.874 195 T CB -0.012 68.854 68.868 -0.003 0.000 1.214 195 T HN 0.135 nan 8.240 nan 0.000 0.536 196 S N 1.374 117.080 115.700 0.011 0.000 2.603 196 S HA 0.097 4.567 4.470 0.001 0.000 0.220 196 S C 1.055 175.659 174.600 0.007 0.000 0.967 196 S CA 0.264 58.468 58.200 0.006 0.000 0.920 196 S CB -0.663 62.539 63.200 0.004 0.000 0.773 196 S HN 0.586 nan 8.310 nan 0.000 0.529 197 Q N -0.562 119.245 119.800 0.011 0.000 2.481 197 Q HA -0.242 4.099 4.340 0.001 0.000 0.258 197 Q C 1.161 177.172 176.000 0.019 0.000 0.961 197 Q CA 0.980 56.790 55.803 0.012 0.000 1.121 197 Q CB -1.401 27.341 28.738 0.006 0.000 1.503 197 Q HN 0.641 nan 8.270 nan 0.000 0.544 198 R N -0.004 120.512 120.500 0.026 0.000 2.073 198 R HA 0.067 4.408 4.340 0.001 0.000 0.229 198 R C 0.878 177.214 176.300 0.059 0.000 1.120 198 R CA 0.815 56.938 56.100 0.037 0.000 0.967 198 R CB 0.122 30.443 30.300 0.035 0.000 0.862 198 R HN 0.208 nan 8.270 nan 0.000 0.436 199 L N 1.396 122.658 121.223 0.064 0.000 2.399 199 L HA 0.135 4.476 4.340 0.001 0.000 0.266 199 L C 0.740 177.630 176.870 0.033 0.000 1.114 199 L CA -0.611 54.266 54.840 0.061 0.000 0.804 199 L CB 1.338 43.438 42.059 0.068 0.000 1.146 199 L HN 0.215 nan 8.230 nan 0.000 0.451 200 S N 1.152 116.867 115.700 0.025 0.000 2.580 200 S HA 0.110 4.581 4.470 0.001 0.000 0.266 200 S C 1.160 175.759 174.600 -0.002 0.000 1.354 200 S CA -0.082 58.124 58.200 0.009 0.000 1.008 200 S CB 1.129 64.332 63.200 0.005 0.000 0.898 200 S HN 0.718 nan 8.310 nan 0.000 0.555 201 A N 1.634 124.449 122.820 -0.008 0.000 1.892 201 A HA -0.161 4.159 4.320 0.001 0.000 0.218 201 A C 2.337 179.902 177.584 -0.031 0.000 1.188 201 A CA 1.861 53.888 52.037 -0.016 0.000 0.631 201 A CB -0.932 18.059 19.000 -0.015 0.000 0.822 201 A HN 0.939 nan 8.150 nan 0.000 0.447 202 R N -0.540 119.939 120.500 -0.036 0.000 2.092 202 R HA -0.083 4.257 4.340 0.001 0.000 0.231 202 R C 2.391 178.640 176.300 -0.085 0.000 1.119 202 R CA 1.589 57.654 56.100 -0.058 0.000 0.970 202 R CB -0.263 30.007 30.300 -0.050 0.000 0.864 202 R HN 0.506 nan 8.270 nan 0.000 0.440 203 S N 0.691 116.355 115.700 -0.060 0.000 2.368 203 S HA -0.168 4.303 4.470 0.001 0.000 0.225 203 S C 1.784 176.341 174.600 -0.071 0.000 1.030 203 S CA 1.215 59.375 58.200 -0.067 0.000 0.999 203 S CB -0.129 63.064 63.200 -0.012 0.000 0.844 203 S HN 0.438 nan 8.310 nan 0.000 0.459 204 Q N 0.522 120.299 119.800 -0.037 0.000 2.096 204 Q HA -0.100 4.241 4.340 0.001 0.000 0.204 204 Q C 2.398 178.365 176.000 -0.056 0.000 0.982 204 Q CA 1.220 57.008 55.803 -0.024 0.000 0.850 204 Q CB -0.181 28.551 28.738 -0.009 0.000 0.901 204 Q HN 0.457 nan 8.270 nan 0.000 0.422 205 R N 0.146 120.599 120.500 -0.079 0.000 2.092 205 R HA -0.168 4.172 4.340 0.001 0.000 0.231 205 R C 2.293 178.484 176.300 -0.182 0.000 1.119 205 R CA 1.348 57.390 56.100 -0.096 0.000 0.970 205 R CB -0.133 30.117 30.300 -0.083 0.000 0.864 205 R HN 0.162 nan 8.270 nan 0.000 0.440 206 Q N 1.000 120.630 119.800 -0.284 0.000 2.079 206 Q HA -0.136 4.204 4.340 0.001 0.000 0.200 206 Q C 1.889 177.485 176.000 -0.672 0.000 0.974 206 Q CA 1.329 56.780 55.803 -0.586 0.000 0.840 206 Q CB -0.240 28.079 28.738 -0.698 0.000 0.898 206 Q HN 0.227 nan 8.270 nan 0.000 0.430 207 L N -0.197 120.838 121.223 -0.314 0.000 2.017 207 L HA -0.094 4.246 4.340 0.001 0.000 0.208 207 L C 2.070 178.971 176.870 0.052 0.000 1.073 207 L CA 1.592 56.428 54.840 -0.007 0.000 0.745 207 L CB -0.933 41.182 42.059 0.092 0.000 0.894 207 L HN 0.464 nan 8.230 nan 0.000 0.432 208 L N -0.671 120.554 121.223 0.003 0.000 2.046 208 L HA -0.221 4.119 4.340 0.001 0.000 0.208 208 L C 2.519 179.424 176.870 0.058 0.000 1.077 208 L CA 1.926 56.803 54.840 0.061 0.000 0.747 208 L CB -0.906 41.190 42.059 0.062 0.000 0.896 208 L HN 0.449 nan 8.230 nan 0.000 0.432 209 Q N -1.197 118.574 119.800 -0.048 0.000 2.124 209 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 209 Q C 1.974 178.000 176.000 0.044 0.000 0.977 209 Q CA 1.918 57.690 55.803 -0.051 0.000 0.850 209 Q CB -0.462 28.183 28.738 -0.156 0.000 0.901 209 Q HN 0.570 nan 8.270 nan 0.000 0.429 210 W N -0.013 121.293 121.300 0.010 0.000 2.338 210 W HA -0.143 4.518 4.660 0.001 0.000 0.304 210 W C 2.040 178.559 176.519 -0.001 0.000 1.212 210 W CA 1.018 58.361 57.345 -0.002 0.000 1.264 210 W CB -0.901 28.553 29.460 -0.011 0.000 1.142 210 W HN 0.325 nan 8.180 nan 0.000 0.512 211 M N -0.566 119.177 119.600 0.239 0.000 2.132 211 M HA -0.176 4.305 4.480 0.001 0.000 0.263 211 M C 1.950 178.307 176.300 0.095 0.000 1.065 211 M CA 1.189 56.577 55.300 0.147 0.000 1.122 211 M CB -0.992 31.694 32.600 0.144 0.000 1.365 211 M HN -0.299 nan 8.290 nan 0.000 0.411 212 V N 0.549 120.511 119.914 0.080 0.000 2.392 212 V HA -0.276 3.845 4.120 0.001 0.000 0.249 212 V C 1.164 177.254 176.094 -0.007 0.000 1.059 212 V CA 1.821 64.117 62.300 -0.008 0.000 1.051 212 V CB -0.682 31.123 31.823 -0.029 0.000 0.658 212 V HN 0.403 nan 8.190 nan 0.000 0.455 213 D N -0.538 119.891 120.400 0.049 0.000 2.328 213 D HA 0.054 4.694 4.640 0.001 0.000 0.226 213 D C 0.545 176.872 176.300 0.045 0.000 1.066 213 D CA 0.066 54.096 54.000 0.051 0.000 0.861 213 D CB -0.414 40.447 40.800 0.101 0.000 0.912 213 D HN 0.490 nan 8.370 nan 0.000 0.521 214 D N 0.355 120.777 120.400 0.037 0.000 2.533 214 D HA -0.059 4.582 4.640 0.001 0.000 0.236 214 D C 1.018 177.323 176.300 0.007 0.000 1.137 214 D CA 0.446 54.458 54.000 0.020 0.000 0.867 214 D CB 0.695 41.503 40.800 0.014 0.000 1.170 214 D HN -0.040 nan 8.370 nan 0.000 0.474 215 R N 2.399 122.903 120.500 0.006 0.000 2.307 215 R HA 0.116 4.456 4.340 0.001 0.000 0.200 215 R C 1.763 178.063 176.300 0.000 0.000 0.893 215 R CA -0.101 56.001 56.100 0.003 0.000 1.042 215 R CB 0.396 30.702 30.300 0.009 0.000 1.059 215 R HN 0.302 nan 8.270 nan 0.000 0.530 216 V N 0.353 120.266 119.914 -0.002 0.000 2.323 216 V HA -0.098 4.022 4.120 0.001 0.000 0.244 216 V C 1.869 177.959 176.094 -0.006 0.000 1.041 216 V CA 2.326 64.624 62.300 -0.003 0.000 1.025 216 V CB 0.027 31.846 31.823 -0.006 0.000 0.656 216 V HN 0.412 nan 8.190 nan 0.000 0.451 217 A N -1.095 121.720 122.820 -0.009 0.000 2.242 217 A HA 0.416 4.736 4.320 0.001 0.000 0.205 217 A C 2.077 179.652 177.584 -0.016 0.000 1.353 217 A CA 0.891 52.920 52.037 -0.013 0.000 1.005 217 A CB -0.422 18.570 19.000 -0.014 0.000 1.127 217 A HN 0.415 nan 8.150 nan 0.000 0.498 218 G N 1.735 110.527 108.800 -0.015 0.000 2.553 218 G HA2 -0.209 3.751 3.960 0.001 0.000 0.218 218 G HA3 -0.209 3.751 3.960 0.001 0.000 0.218 218 G C -0.244 174.638 174.900 -0.030 0.000 1.195 218 G CA 1.737 46.823 45.100 -0.023 0.000 0.779 218 G HN 0.454 nan 8.290 nan 0.000 0.577 219 P HA -0.065 nan 4.420 nan 0.000 0.215 219 P C 2.033 179.317 177.300 -0.025 0.000 1.153 219 P CA 0.624 63.709 63.100 -0.026 0.000 0.853 219 P CB -0.109 31.581 31.700 -0.018 0.000 0.788 220 L N -0.743 120.466 121.223 -0.023 0.000 2.017 220 L HA -0.123 4.217 4.340 0.001 0.000 0.208 220 L C 2.202 179.054 176.870 -0.031 0.000 1.073 220 L CA 1.760 56.586 54.840 -0.024 0.000 0.745 220 L CB -1.218 40.829 42.059 -0.021 0.000 0.894 220 L HN -0.141 nan 8.230 nan 0.000 0.432 221 I N -0.667 119.884 120.570 -0.033 0.000 2.163 221 I HA -0.323 3.848 4.170 0.001 0.000 0.243 221 I C 2.752 178.842 176.117 -0.044 0.000 1.085 221 I CA 1.544 62.820 61.300 -0.040 0.000 1.347 221 I CB -0.374 37.606 38.000 -0.034 0.000 1.044 221 I HN 0.287 nan 8.210 nan 0.000 0.408 222 R N 0.834 121.311 120.500 -0.039 0.000 2.105 222 R HA -0.192 4.149 4.340 0.001 0.000 0.239 222 R C 2.524 178.804 176.300 -0.033 0.000 1.135 222 R CA 1.884 57.961 56.100 -0.038 0.000 0.967 222 R CB -0.177 30.094 30.300 -0.049 0.000 0.861 222 R HN 0.487 nan 8.270 nan 0.000 0.442 223 S N -0.443 115.237 115.700 -0.033 0.000 2.447 223 S HA -0.083 4.388 4.470 0.001 0.000 0.233 223 S C 1.771 176.350 174.600 -0.035 0.000 1.006 223 S CA 1.028 59.210 58.200 -0.030 0.000 0.957 223 S CB 0.033 63.218 63.200 -0.026 0.000 0.773 223 S HN 0.301 nan 8.310 nan 0.000 0.507 224 V N -1.762 118.124 119.914 -0.047 0.000 3.578 224 V HA 0.493 4.614 4.120 0.001 0.000 0.290 224 V C 0.528 176.569 176.094 -0.089 0.000 1.376 224 V CA -0.511 61.752 62.300 -0.061 0.000 1.083 224 V CB -0.712 31.074 31.823 -0.061 0.000 0.911 224 V HN 0.368 nan 8.190 nan 0.000 0.433 225 L N 1.972 123.142 121.223 -0.089 0.000 2.417 225 L HA 0.409 4.749 4.340 0.001 0.000 0.268 225 L C -1.862 174.953 176.870 -0.091 0.000 1.158 225 L CA -1.536 53.222 54.840 -0.136 0.000 0.819 225 L CB 0.583 42.593 42.059 -0.082 0.000 1.112 225 L HN 0.141 nan 8.230 nan 0.000 0.458 226 P HA 0.057 nan 4.420 nan 0.000 0.269 226 P C -0.700 176.697 177.300 0.162 0.000 1.215 226 P CA -0.377 62.722 63.100 -0.002 0.000 0.780 226 P CB 0.497 32.185 31.700 -0.020 0.000 0.898 227 A N 2.041 124.929 122.820 0.114 0.000 2.561 227 A HA 0.391 4.712 4.320 0.001 0.000 0.234 227 A C 1.525 179.193 177.584 0.141 0.000 1.055 227 A CA 0.898 52.994 52.037 0.099 0.000 0.756 227 A CB -1.311 17.717 19.000 0.047 0.000 0.986 227 A HN 0.908 nan 8.150 nan 0.000 0.505 228 G N 0.486 109.329 108.800 0.072 0.000 2.213 228 G HA2 -0.224 3.737 3.960 0.001 0.000 0.226 228 G HA3 -0.224 3.737 3.960 0.001 0.000 0.226 228 G C -0.145 174.681 174.900 -0.124 0.000 0.992 228 G CA 0.138 45.211 45.100 -0.045 0.000 0.632 228 G HN 0.796 nan 8.290 nan 0.000 0.511 229 W N 1.157 122.413 121.300 -0.074 0.000 2.331 229 W HA 0.690 5.351 4.660 0.001 0.000 0.306 229 W C 0.616 177.130 176.519 -0.007 0.000 1.162 229 W CA -1.216 56.081 57.345 -0.080 0.000 1.232 229 W CB 0.258 29.634 29.460 -0.140 0.000 1.235 229 W HN 0.175 nan 8.180 nan 0.000 0.479 230 F N 5.647 125.615 119.950 0.029 0.000 2.529 230 F HA 0.334 4.862 4.527 0.001 0.000 0.365 230 F C -0.181 175.664 175.800 0.075 0.000 1.102 230 F CA -0.152 57.864 58.000 0.028 0.000 1.271 230 F CB 0.301 39.291 39.000 -0.016 0.000 1.120 230 F HN 0.200 nan 8.300 nan 0.000 0.579 231 I N 5.588 126.049 120.570 -0.181 0.000 2.569 231 I HA 0.712 4.882 4.170 0.001 0.000 0.290 231 I C -1.468 174.543 176.117 -0.177 0.000 1.088 231 I CA -0.428 60.869 61.300 -0.006 0.000 1.047 231 I CB 1.638 39.641 38.000 0.004 0.000 1.237 231 I HN 0.703 nan 8.210 nan 0.000 0.421 232 A N 4.870 127.760 122.820 0.117 0.000 2.475 232 A HA 0.880 5.201 4.320 0.001 0.000 0.301 232 A C -1.678 175.974 177.584 0.113 0.000 1.059 232 A CA -0.244 51.855 52.037 0.103 0.000 0.710 232 A CB 1.338 20.485 19.000 0.246 0.000 1.288 232 A HN 0.852 nan 8.150 nan 0.000 0.408 233 D N -0.281 120.161 120.400 0.071 0.000 2.653 233 D HA 0.607 5.248 4.640 0.001 0.000 0.258 233 D C -1.059 175.263 176.300 0.038 0.000 1.252 233 D CA -0.613 53.418 54.000 0.052 0.000 0.777 233 D CB 1.184 42.000 40.800 0.028 0.000 1.339 233 D HN 0.417 nan 8.370 nan 0.000 0.422 234 K N 0.300 120.714 120.400 0.023 0.000 2.482 234 K HA 0.612 4.933 4.320 0.001 0.000 0.251 234 K C -1.113 175.488 176.600 0.001 0.000 0.936 234 K CA -0.359 55.934 56.287 0.009 0.000 0.791 234 K CB 1.853 34.358 32.500 0.007 0.000 1.213 234 K HN 0.670 nan 8.250 nan 0.000 0.428 235 T N -0.269 114.285 114.554 -0.000 0.000 2.936 235 T HA 0.891 5.242 4.350 0.001 0.000 0.282 235 T C 0.208 174.927 174.700 0.030 0.000 1.003 235 T CA -0.756 61.346 62.100 0.004 0.000 1.005 235 T CB 1.680 70.546 68.868 -0.004 0.000 1.097 235 T HN 0.592 nan 8.240 nan 0.000 0.532 236 G N -1.046 107.785 108.800 0.052 0.000 2.718 236 G HA2 0.739 4.700 3.960 0.001 0.000 0.295 236 G HA3 0.739 4.700 3.960 0.001 0.000 0.295 236 G C -1.658 173.282 174.900 0.068 0.000 1.421 236 G CA -0.640 44.509 45.100 0.082 0.000 0.902 236 G HN 1.122 nan 8.290 nan 0.000 0.501 237 A N -0.452 122.395 122.820 0.046 0.000 2.520 237 A HA 1.003 5.324 4.320 0.001 0.000 0.298 237 A C -0.031 177.564 177.584 0.019 0.000 1.051 237 A CA 0.050 52.102 52.037 0.025 0.000 0.690 237 A CB 1.882 20.870 19.000 -0.021 0.000 1.281 237 A HN 2.089 nan 8.150 nan 0.000 0.402 241 R N 0.042 120.557 120.500 0.025 0.000 3.641 241 R HA -0.266 4.075 4.340 0.001 0.000 0.286 241 R C 0.734 177.057 176.300 0.038 0.000 1.153 241 R CA 1.048 57.164 56.100 0.027 0.000 0.775 241 R CB -1.843 28.470 30.300 0.021 0.000 1.215 241 R HN 1.036 nan 8.270 nan 0.000 0.474 242 G N -2.019 106.805 108.800 0.040 0.000 2.176 242 G HA2 -0.307 3.654 3.960 0.001 0.000 0.253 242 G HA3 -0.307 3.654 3.960 0.001 0.000 0.253 242 G C 0.334 175.275 174.900 0.070 0.000 0.979 242 G CA 0.185 45.316 45.100 0.050 0.000 0.641 242 G HN 0.948 nan 8.290 nan 0.000 0.530 243 A N -0.241 122.624 122.820 0.074 0.000 2.546 243 A HA 0.654 4.974 4.320 0.001 0.000 0.243 243 A C 0.617 178.264 177.584 0.105 0.000 1.063 243 A CA 1.632 53.733 52.037 0.106 0.000 0.757 243 A CB 0.285 19.339 19.000 0.091 0.000 0.991 243 A HN 1.374 nan 8.150 nan 0.000 0.503 244 R N 0.764 121.349 120.500 0.143 0.000 2.594 244 R HA 0.633 4.974 4.340 0.001 0.000 0.265 244 R C -0.436 175.959 176.300 0.158 0.000 1.070 244 R CA 0.542 56.711 56.100 0.115 0.000 0.909 244 R CB 1.637 31.979 30.300 0.069 0.000 1.243 244 R HN 1.528 nan 8.270 nan 0.000 0.455 245 G N 2.060 110.929 108.800 0.114 0.000 2.559 245 G HA2 0.599 4.560 3.960 0.001 0.000 0.291 245 G HA3 0.599 4.560 3.960 0.001 0.000 0.291 245 G C -1.858 172.994 174.900 -0.081 0.000 1.424 245 G CA -0.474 44.636 45.100 0.016 0.000 0.786 245 G HN 0.636 nan 8.290 nan 0.000 0.485 246 I N 0.078 120.503 120.570 -0.242 0.000 2.722 246 I HA 0.597 4.767 4.170 0.001 0.000 0.292 246 I C -1.009 174.967 176.117 -0.235 0.000 1.267 246 I CA -1.150 60.052 61.300 -0.164 0.000 1.036 246 I CB 2.215 40.158 38.000 -0.096 0.000 1.281 246 I HN 0.660 nan 8.210 nan 0.000 0.423 247 V N 4.195 124.035 119.914 -0.123 0.000 2.495 247 V HA 1.033 5.154 4.120 0.001 0.000 0.298 247 V C -0.417 175.676 176.094 -0.003 0.000 1.031 247 V CA -0.089 62.166 62.300 -0.074 0.000 0.871 247 V CB 1.034 32.845 31.823 -0.021 0.000 0.988 247 V HN 0.919 nan 8.190 nan 0.000 0.432 248 A N 5.323 128.159 122.820 0.026 0.000 2.539 248 A HA 0.869 5.189 4.320 0.001 0.000 0.296 248 A C -1.406 176.252 177.584 0.124 0.000 1.073 248 A CA -0.757 51.327 52.037 0.079 0.000 0.700 248 A CB 1.943 20.988 19.000 0.074 0.000 1.296 248 A HN 0.838 nan 8.150 nan 0.000 0.405 249 L N 1.675 123.009 121.223 0.185 0.000 2.307 249 L HA 0.732 5.072 4.340 0.001 0.000 0.284 249 L C -0.949 176.114 176.870 0.322 0.000 1.023 249 L CA -0.433 54.534 54.840 0.210 0.000 0.810 249 L CB 1.040 43.220 42.059 0.202 0.000 1.231 249 L HN 0.763 nan 8.230 nan 0.000 0.423 250 L N 2.320 123.713 121.223 0.283 0.000 2.472 250 L HA 0.917 5.257 4.340 0.001 0.000 0.260 250 L C -0.614 176.415 176.870 0.264 0.000 0.963 250 L CA 0.103 55.149 54.840 0.344 0.000 0.829 250 L CB 2.323 44.590 42.059 0.346 0.000 1.348 250 L HN 0.654 nan 8.230 nan 0.000 0.408 251 G N 3.197 112.068 108.800 0.117 0.000 2.519 251 G HA2 0.527 4.487 3.960 0.001 0.000 0.292 251 G HA3 0.527 4.487 3.960 0.001 0.000 0.292 251 G C -3.467 170.936 174.900 -0.828 0.000 1.507 251 G CA -0.612 44.303 45.100 -0.309 0.000 0.806 251 G HN 0.474 nan 8.290 nan 0.000 0.523 255 N N 0.971 119.600 118.700 -0.118 0.000 2.735 255 N HA -0.200 4.541 4.740 0.001 0.000 0.248 255 N C -0.275 175.307 175.510 0.118 0.000 1.083 255 N CA 1.191 54.275 53.050 0.057 0.000 0.703 255 N CB -0.521 37.991 38.487 0.042 0.000 1.005 255 N HN 0.567 nan 8.380 nan 0.000 0.550 256 K N 0.179 120.555 120.400 -0.039 0.000 2.324 256 K HA 0.578 4.898 4.320 0.001 0.000 0.253 256 K C -0.223 176.058 176.600 -0.532 0.000 0.932 256 K CA -0.459 55.696 56.287 -0.221 0.000 0.799 256 K CB 1.155 33.556 32.500 -0.166 0.000 1.154 256 K HN 0.057 nan 8.250 nan 0.000 0.425 257 A N 3.990 126.191 122.820 -1.033 0.000 3.026 257 A HA 0.036 4.356 4.320 0.001 0.000 0.272 257 A C 0.898 178.271 177.584 -0.351 0.000 1.782 257 A CA 0.022 51.441 52.037 -1.031 0.000 1.451 257 A CB -0.536 17.794 19.000 -1.116 0.000 1.081 257 A HN 1.029 nan 8.150 nan 0.000 0.611 258 E N 1.290 121.400 120.200 -0.150 0.000 2.076 258 E HA -0.031 4.319 4.350 0.001 0.000 0.190 258 E C 0.485 177.130 176.600 0.075 0.000 0.979 258 E CA 0.719 57.124 56.400 0.010 0.000 0.807 258 E CB 0.165 29.953 29.700 0.146 0.000 0.761 258 E HN 0.713 nan 8.360 nan 0.000 0.454 259 R N 0.048 120.649 120.500 0.169 0.000 2.725 259 R HA 0.450 4.791 4.340 0.001 0.000 0.277 259 R C -0.908 175.480 176.300 0.147 0.000 0.987 259 R CA -0.765 55.428 56.100 0.155 0.000 0.901 259 R CB 1.841 32.253 30.300 0.186 0.000 1.207 259 R HN 0.000 nan 8.270 nan 0.000 0.463 260 I N 2.055 122.677 120.570 0.086 0.000 2.395 260 I HA 0.228 4.398 4.170 0.001 0.000 0.289 260 I C -0.301 175.864 176.117 0.080 0.000 1.023 260 I CA -0.602 60.746 61.300 0.080 0.000 1.350 260 I CB 1.463 39.493 38.000 0.049 0.000 1.409 260 I HN 0.131 nan 8.210 nan 0.000 0.507 261 V N 7.367 127.333 119.914 0.088 0.000 2.487 261 V HA 0.413 4.534 4.120 0.001 0.000 0.298 261 V C -0.226 175.861 176.094 -0.011 0.000 1.028 261 V CA -0.650 61.685 62.300 0.059 0.000 0.860 261 V CB 2.061 33.952 31.823 0.113 0.000 0.991 261 V HN 0.380 nan 8.190 nan 0.000 0.427 262 V N 6.514 126.393 119.914 -0.058 0.000 2.448 262 V HA 0.586 4.707 4.120 0.001 0.000 0.295 262 V C -0.434 175.520 176.094 -0.233 0.000 1.025 262 V CA -0.395 61.798 62.300 -0.179 0.000 0.859 262 V CB 1.835 33.578 31.823 -0.135 0.000 0.988 262 V HN 0.712 nan 8.190 nan 0.000 0.431 263 I N 5.193 125.543 120.570 -0.366 0.000 2.478 263 I HA 0.501 4.672 4.170 0.001 0.000 0.287 263 I C -1.290 174.545 176.117 -0.470 0.000 1.042 263 I CA -0.434 60.682 61.300 -0.307 0.000 1.067 263 I CB 1.842 39.745 38.000 -0.160 0.000 1.233 263 I HN 0.493 nan 8.210 nan 0.000 0.431 264 Y N 5.850 125.985 120.300 -0.275 0.000 2.468 264 Y HA 0.697 5.248 4.550 0.001 0.000 0.342 264 Y C -0.340 175.442 175.900 -0.197 0.000 1.021 264 Y CA -0.909 57.023 58.100 -0.279 0.000 1.079 264 Y CB 2.086 40.246 38.460 -0.500 0.000 1.226 264 Y HN 0.261 nan 8.280 nan 0.000 0.460 265 L N 3.731 125.078 121.223 0.205 0.000 2.354 265 L HA 0.765 5.106 4.340 0.001 0.000 0.269 265 L C -0.738 176.326 176.870 0.324 0.000 1.005 265 L CA -1.023 53.961 54.840 0.240 0.000 0.819 265 L CB 2.396 44.541 42.059 0.143 0.000 1.311 265 L HN 0.702 nan 8.230 nan 0.000 0.423 266 R N 0.102 120.797 120.500 0.324 0.000 2.710 266 R HA 0.413 4.753 4.340 0.001 0.000 0.270 266 R C -1.457 174.919 176.300 0.127 0.000 1.021 266 R CA -0.833 55.394 56.100 0.211 0.000 0.889 266 R CB 1.552 31.964 30.300 0.185 0.000 1.243 266 R HN 0.600 nan 8.270 nan 0.000 0.464 267 D N 0.387 120.831 120.400 0.074 0.000 2.705 267 D HA -0.162 4.479 4.640 0.001 0.000 0.240 267 D C -1.007 175.325 176.300 0.054 0.000 1.137 267 D CA 1.917 55.945 54.000 0.046 0.000 0.677 267 D CB -0.635 40.178 40.800 0.021 0.000 1.049 267 D HN 0.647 nan 8.370 nan 0.000 0.427 268 T N -0.555 114.033 114.554 0.058 0.000 2.861 268 T HA 0.497 4.847 4.350 0.001 0.000 0.287 268 T C -2.093 172.630 174.700 0.039 0.000 1.003 268 T CA -1.682 60.449 62.100 0.051 0.000 0.977 268 T CB 2.293 71.197 68.868 0.060 0.000 0.996 268 T HN -0.225 nan 8.240 nan 0.000 0.448 269 P HA 0.283 nan 4.420 nan 0.000 0.253 269 P C 0.289 177.603 177.300 0.023 0.000 1.260 269 P CA -0.182 62.933 63.100 0.025 0.000 0.800 269 P CB -0.218 31.495 31.700 0.021 0.000 1.162 270 A N 1.121 123.957 122.820 0.026 0.000 2.425 270 A HA 0.357 4.678 4.320 0.001 0.000 0.242 270 A C 0.883 178.478 177.584 0.019 0.000 1.077 270 A CA -0.076 51.974 52.037 0.022 0.000 0.781 270 A CB -0.183 18.831 19.000 0.024 0.000 1.020 270 A HN 0.329 nan 8.150 nan 0.000 0.494 271 S N 1.769 117.478 115.700 0.014 0.000 2.566 271 S HA 0.076 4.546 4.470 0.001 0.000 0.280 271 S C 1.054 175.661 174.600 0.011 0.000 1.343 271 S CA 0.476 58.683 58.200 0.012 0.000 1.036 271 S CB 0.111 63.316 63.200 0.009 0.000 0.866 271 S HN 0.898 nan 8.310 nan 0.000 0.526 272 M N 2.960 122.565 119.600 0.009 0.000 2.106 272 M HA -0.077 4.404 4.480 0.001 0.000 0.259 272 M C 2.117 178.419 176.300 0.003 0.000 1.068 272 M CA 2.302 57.605 55.300 0.006 0.000 1.100 272 M CB -1.566 31.035 32.600 0.001 0.000 1.351 272 M HN 0.954 nan 8.290 nan 0.000 0.404 273 A N -0.641 122.181 122.820 0.002 0.000 1.908 273 A HA -0.247 4.074 4.320 0.001 0.000 0.218 273 A C 2.171 179.754 177.584 -0.002 0.000 1.181 273 A CA 2.121 54.157 52.037 -0.001 0.000 0.627 273 A CB -1.053 17.946 19.000 -0.001 0.000 0.818 273 A HN 0.724 nan 8.150 nan 0.000 0.445 274 E N -0.448 119.753 120.200 0.002 0.000 2.072 274 E HA -0.216 4.134 4.350 0.001 0.000 0.191 274 E C 2.235 178.836 176.600 0.003 0.000 0.985 274 E CA 1.076 57.477 56.400 0.002 0.000 0.801 274 E CB -0.074 29.629 29.700 0.005 0.000 0.750 274 E HN 0.584 nan 8.360 nan 0.000 0.452 275 R N 0.421 120.926 120.500 0.009 0.000 2.091 275 R HA -0.112 4.228 4.340 0.001 0.000 0.238 275 R C 2.238 178.540 176.300 0.003 0.000 1.136 275 R CA 1.672 57.780 56.100 0.013 0.000 0.959 275 R CB -0.222 30.092 30.300 0.023 0.000 0.856 275 R HN 0.198 nan 8.270 nan 0.000 0.437 276 N N 0.689 119.387 118.700 -0.002 0.000 2.120 276 N HA -0.172 4.568 4.740 0.001 0.000 0.188 276 N C 1.691 177.191 175.510 -0.017 0.000 1.024 276 N CA 1.332 54.375 53.050 -0.011 0.000 0.852 276 N CB -0.182 38.298 38.487 -0.012 0.000 1.003 276 N HN 0.366 nan 8.380 nan 0.000 0.424 277 Q N 0.191 119.982 119.800 -0.015 0.000 2.167 277 Q HA -0.053 4.287 4.340 0.001 0.000 0.202 277 Q C 1.836 177.822 176.000 -0.024 0.000 0.970 277 Q CA 0.851 56.641 55.803 -0.021 0.000 0.855 277 Q CB 0.050 28.777 28.738 -0.017 0.000 0.911 277 Q HN 0.394 nan 8.270 nan 0.000 0.438 278 Q N 0.333 120.122 119.800 -0.018 0.000 2.079 278 Q HA -0.087 4.253 4.340 0.001 0.000 0.200 278 Q C 2.159 178.141 176.000 -0.030 0.000 0.974 278 Q CA 1.034 56.824 55.803 -0.022 0.000 0.840 278 Q CB -0.102 28.629 28.738 -0.011 0.000 0.898 278 Q HN 0.472 nan 8.270 nan 0.000 0.430 279 I N 0.852 121.406 120.570 -0.027 0.000 2.226 279 I HA -0.266 3.904 4.170 0.001 0.000 0.245 279 I C 2.394 178.485 176.117 -0.044 0.000 1.100 279 I CA 1.052 62.330 61.300 -0.037 0.000 1.374 279 I CB -0.461 37.517 38.000 -0.035 0.000 1.057 279 I HN 0.062 nan 8.210 nan 0.000 0.413 280 A N 0.985 123.779 122.820 -0.042 0.000 1.902 280 A HA -0.141 4.179 4.320 0.001 0.000 0.217 280 A C 2.441 179.990 177.584 -0.057 0.000 1.181 280 A CA 1.978 53.983 52.037 -0.053 0.000 0.623 280 A CB -1.399 17.571 19.000 -0.049 0.000 0.818 280 A HN 0.469 nan 8.150 nan 0.000 0.443 281 G N -0.106 108.665 108.800 -0.048 0.000 2.402 281 G HA2 -0.144 3.817 3.960 0.001 0.000 0.216 281 G HA3 -0.144 3.817 3.960 0.001 0.000 0.216 281 G C 1.518 176.390 174.900 -0.046 0.000 1.162 281 G CA 1.062 46.134 45.100 -0.047 0.000 0.777 281 G HN 0.480 nan 8.290 nan 0.000 0.539 282 I N 1.321 121.861 120.570 -0.049 0.000 2.179 282 I HA -0.088 4.082 4.170 0.001 0.000 0.242 282 I C 3.107 179.205 176.117 -0.032 0.000 1.088 282 I CA 1.048 62.320 61.300 -0.048 0.000 1.357 282 I CB -0.514 37.450 38.000 -0.059 0.000 1.051 282 I HN 0.230 nan 8.210 nan 0.000 0.409 283 G N 0.578 109.352 108.800 -0.043 0.000 2.476 283 G HA2 -0.296 3.664 3.960 0.001 0.000 0.218 283 G HA3 -0.296 3.664 3.960 0.001 0.000 0.218 283 G C 1.862 176.708 174.900 -0.091 0.000 1.164 283 G CA 0.957 46.026 45.100 -0.052 0.000 0.768 283 G HN 0.505 nan 8.290 nan 0.000 0.560 284 A N 1.139 123.898 122.820 -0.101 0.000 1.908 284 A HA 0.218 4.539 4.320 0.001 0.000 0.218 284 A C 2.839 180.368 177.584 -0.091 0.000 1.181 284 A CA 2.438 54.396 52.037 -0.131 0.000 0.627 284 A CB -0.835 18.103 19.000 -0.104 0.000 0.818 284 A HN 0.861 nan 8.150 nan 0.000 0.445 285 A N -0.339 122.474 122.820 -0.011 0.000 1.902 285 A HA -0.021 4.299 4.320 0.001 0.000 0.217 285 A C 2.172 179.849 177.584 0.155 0.000 1.181 285 A CA 1.468 53.570 52.037 0.108 0.000 0.623 285 A CB -0.606 18.453 19.000 0.099 0.000 0.818 285 A HN 0.473 nan 8.150 nan 0.000 0.443 286 L N -0.729 120.556 121.223 0.103 0.000 2.046 286 L HA -0.185 4.156 4.340 0.001 0.000 0.208 286 L C 2.473 179.520 176.870 0.295 0.000 1.077 286 L CA 1.274 56.229 54.840 0.193 0.000 0.747 286 L CB -0.495 41.677 42.059 0.187 0.000 0.896 286 L HN 0.375 nan 8.230 nan 0.000 0.432 287 I N -0.449 120.138 120.570 0.029 0.000 2.202 287 I HA -0.254 3.917 4.170 0.001 0.000 0.242 287 I C 2.447 178.497 176.117 -0.111 0.000 1.091 287 I CA 1.292 62.428 61.300 -0.275 0.000 1.368 287 I CB -0.223 37.278 38.000 -0.831 0.000 1.058 287 I HN 0.236 nan 8.210 nan 0.000 0.410 288 E N -0.150 119.931 120.200 -0.199 0.000 2.153 288 E HA -0.178 4.173 4.350 0.001 0.000 0.194 288 E C 0.873 177.260 176.600 -0.356 0.000 0.988 288 E CA 0.904 57.098 56.400 -0.344 0.000 0.811 288 E CB 0.042 29.381 29.700 -0.602 0.000 0.746 288 E HN 0.575 nan 8.360 nan 0.000 0.466 289 H N -1.400 117.762 119.070 0.152 0.000 2.472 289 H HA 0.038 4.595 4.556 0.001 0.000 0.287 289 H C -0.447 175.015 175.328 0.223 0.000 1.112 289 H CA -0.360 55.778 56.048 0.150 0.000 1.021 289 H CB -0.551 29.256 29.762 0.076 0.000 1.635 289 H HN 0.220 nan 8.280 nan 0.000 0.559 290 W N 3.126 124.514 121.300 0.147 0.000 2.489 290 W HA 0.046 4.706 4.660 0.001 0.000 0.327 290 W C -0.597 175.998 176.519 0.128 0.000 1.436 290 W CA 0.122 57.572 57.345 0.175 0.000 1.315 290 W CB 0.475 30.119 29.460 0.306 0.000 1.373 290 W HN 0.302 nan 8.180 nan 0.000 0.557 291 Q N 4.075 123.847 119.800 -0.047 0.000 2.260 291 Q HA 0.296 4.637 4.340 0.001 0.000 0.242 291 Q C 0.505 176.456 176.000 -0.082 0.000 0.932 291 Q CA -0.244 55.534 55.803 -0.041 0.000 0.891 291 Q CB 1.410 30.099 28.738 -0.083 0.000 1.222 291 Q HN 0.411 nan 8.270 nan 0.000 0.453 292 R N 0.000 120.500 120.500 0.000 0.000 2.786 292 R HA 0.000 4.341 4.340 0.001 0.000 0.208 292 R CA 0.000 56.104 56.100 0.007 0.000 0.921 292 R CB 0.000 30.318 30.300 0.029 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535