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 1shv_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 0.000 174.729 174.600 0.215 0.000 1.055 26 S CA 0.000 58.267 58.200 0.111 0.000 1.107 26 S CB 0.000 63.227 63.200 0.044 0.000 0.593 27 P HA 0.513 nan 4.420 nan 0.000 0.280 27 P C -0.857 176.304 177.300 -0.232 0.000 1.272 27 P CA -0.262 62.834 63.100 -0.007 0.000 0.819 27 P CB 0.316 31.986 31.700 -0.050 0.000 1.122 28 Q N 1.276 120.825 119.800 -0.420 0.000 2.333 28 Q HA -0.020 4.318 4.340 -0.004 0.000 0.299 28 Q C -1.199 174.602 176.000 -0.331 0.000 1.067 28 Q CA -0.286 55.150 55.803 -0.612 0.000 0.943 28 Q CB 0.077 28.610 28.738 -0.342 0.000 1.233 28 Q HN 0.339 nan 8.270 nan 0.000 0.401 29 P HA -0.231 nan 4.420 nan 0.000 0.217 29 P C 0.854 178.065 177.300 -0.150 0.000 1.148 29 P CA 1.042 64.059 63.100 -0.138 0.000 0.828 29 P CB 0.216 31.872 31.700 -0.074 0.000 0.783 30 L N 0.003 121.133 121.223 -0.155 0.000 2.109 30 L HA -0.043 4.295 4.340 -0.004 0.000 0.207 30 L C 2.275 178.996 176.870 -0.249 0.000 1.086 30 L CA 1.948 56.685 54.840 -0.171 0.000 0.760 30 L CB -1.233 40.765 42.059 -0.102 0.000 0.910 30 L HN -0.228 nan 8.230 nan 0.000 0.437 31 E N -0.917 119.160 120.200 -0.203 0.000 2.152 31 E HA -0.217 4.131 4.350 -0.004 0.000 0.192 31 E C 2.073 178.554 176.600 -0.198 0.000 0.983 31 E CA 0.907 57.190 56.400 -0.196 0.000 0.818 31 E CB -0.115 29.497 29.700 -0.147 0.000 0.758 31 E HN 0.506 nan 8.360 nan 0.000 0.467 32 Q N 0.375 120.068 119.800 -0.178 0.000 2.079 32 Q HA -0.039 4.298 4.340 -0.004 0.000 0.200 32 Q C 1.910 177.799 176.000 -0.185 0.000 0.974 32 Q CA 1.334 57.050 55.803 -0.146 0.000 0.840 32 Q CB -0.333 28.339 28.738 -0.110 0.000 0.898 32 Q HN 0.361 nan 8.270 nan 0.000 0.430 33 I N 0.159 120.582 120.570 -0.245 0.000 2.286 33 I HA -0.281 3.887 4.170 -0.004 0.000 0.248 33 I C 2.132 177.970 176.117 -0.466 0.000 1.115 33 I CA 1.268 62.374 61.300 -0.323 0.000 1.392 33 I CB -0.095 37.673 38.000 -0.386 0.000 1.065 33 I HN 0.198 nan 8.210 nan 0.000 0.418 34 K N 0.023 120.099 120.400 -0.541 0.000 2.097 34 K HA -0.155 4.163 4.320 -0.004 0.000 0.205 34 K C 2.062 178.516 176.600 -0.243 0.000 1.050 34 K CA 1.103 57.081 56.287 -0.514 0.000 0.938 34 K CB -0.114 32.107 32.500 -0.465 0.000 0.718 34 K HN 0.151 nan 8.250 nan 0.000 0.442 35 L N 0.764 121.875 121.223 -0.185 0.000 2.046 35 L HA -0.184 4.154 4.340 -0.004 0.000 0.208 35 L C 2.195 179.018 176.870 -0.078 0.000 1.077 35 L CA 1.483 56.259 54.840 -0.105 0.000 0.747 35 L CB -0.279 41.725 42.059 -0.092 0.000 0.896 35 L HN 0.031 nan 8.230 nan 0.000 0.432 36 S N -0.926 114.720 115.700 -0.090 0.000 2.370 36 S HA -0.260 4.207 4.470 -0.004 0.000 0.226 36 S C 1.914 176.504 174.600 -0.016 0.000 1.033 36 S CA 1.612 59.783 58.200 -0.049 0.000 1.011 36 S CB -0.222 62.943 63.200 -0.058 0.000 0.852 36 S HN 0.514 nan 8.310 nan 0.000 0.457 37 E N 0.727 120.915 120.200 -0.020 0.000 2.072 37 E HA -0.110 4.238 4.350 -0.004 0.000 0.190 37 E C 2.065 178.695 176.600 0.050 0.000 0.982 37 E CA 1.248 57.684 56.400 0.060 0.000 0.803 37 E CB -0.119 29.651 29.700 0.116 0.000 0.755 37 E HN 0.554 nan 8.360 nan 0.000 0.453 38 S N -0.522 115.187 115.700 0.015 0.000 2.489 38 S HA -0.068 4.399 4.470 -0.004 0.000 0.228 38 S C 1.755 176.362 174.600 0.012 0.000 0.995 38 S CA 0.590 58.801 58.200 0.018 0.000 0.934 38 S CB 0.091 63.290 63.200 -0.002 0.000 0.771 38 S HN 0.278 nan 8.310 nan 0.000 0.522 39 Q N -0.684 119.119 119.800 0.004 0.000 2.373 39 Q HA 0.291 4.628 4.340 -0.004 0.000 0.210 39 Q C 1.300 177.309 176.000 0.014 0.000 0.913 39 Q CA 0.261 56.066 55.803 0.004 0.000 0.911 39 Q CB 0.068 28.802 28.738 -0.007 0.000 1.040 39 Q HN 0.414 nan 8.270 nan 0.000 0.521 40 L N -0.320 120.918 121.223 0.024 0.000 2.477 40 L HA 0.151 4.488 4.340 -0.004 0.000 0.220 40 L C 0.580 177.476 176.870 0.043 0.000 1.106 40 L CA 0.833 55.694 54.840 0.035 0.000 0.851 40 L CB 0.324 42.411 42.059 0.047 0.000 0.994 40 L HN -0.040 nan 8.230 nan 0.000 0.462 41 S N -0.488 115.239 115.700 0.046 0.000 3.698 41 S HA -0.092 4.376 4.470 -0.004 0.000 0.338 41 S C 0.474 175.111 174.600 0.063 0.000 1.089 41 S CA 0.592 58.821 58.200 0.048 0.000 0.991 41 S CB -1.556 61.665 63.200 0.035 0.000 0.909 41 S HN 0.732 nan 8.310 nan 0.000 0.485 42 G N -0.354 108.498 108.800 0.086 0.000 2.727 42 G HA2 0.704 4.662 3.960 -0.004 0.000 0.289 42 G HA3 0.704 4.662 3.960 -0.004 0.000 0.289 42 G C -1.233 173.766 174.900 0.165 0.000 1.418 42 G CA -0.987 44.179 45.100 0.109 0.000 0.818 42 G HN 0.241 nan 8.290 nan 0.000 0.486 43 R N -0.696 119.925 120.500 0.202 0.000 2.297 43 R HA 0.622 4.959 4.340 -0.004 0.000 0.308 43 R C -0.542 176.027 176.300 0.449 0.000 1.029 43 R CA -0.177 56.109 56.100 0.311 0.000 0.929 43 R CB 1.376 31.815 30.300 0.231 0.000 1.046 43 R HN 0.302 nan 8.270 nan 0.000 0.461 44 V N 2.821 123.018 119.914 0.473 0.000 2.581 44 V HA 0.721 4.839 4.120 -0.004 0.000 0.303 44 V C 0.298 176.576 176.094 0.307 0.000 1.041 44 V CA -0.740 61.767 62.300 0.346 0.000 0.907 44 V CB 2.003 34.005 31.823 0.298 0.000 0.994 44 V HN 0.887 nan 8.190 nan 0.000 0.442 45 G N 4.374 113.038 108.800 -0.226 0.000 2.626 45 G HA2 0.685 4.643 3.960 -0.004 0.000 0.304 45 G HA3 0.685 4.643 3.960 -0.004 0.000 0.304 45 G C -1.002 173.802 174.900 -0.161 0.000 1.385 45 G CA -0.394 44.476 45.100 -0.384 0.000 0.957 45 G HN 0.503 nan 8.290 nan 0.000 0.504 46 M N 2.849 122.468 119.600 0.032 0.000 2.520 46 M HA 0.768 5.246 4.480 -0.004 0.000 0.283 46 M C -2.327 173.999 176.300 0.044 0.000 1.237 46 M CA -1.057 54.251 55.300 0.013 0.000 0.885 46 M CB 2.527 35.162 32.600 0.058 0.000 1.727 46 M HN 0.545 nan 8.290 nan 0.000 0.468 47 I N 2.484 123.059 120.570 0.009 0.000 2.610 47 I HA 0.370 4.537 4.170 -0.004 0.000 0.289 47 I C -1.503 174.617 176.117 0.004 0.000 1.163 47 I CA 0.054 61.365 61.300 0.019 0.000 1.044 47 I CB 1.923 39.937 38.000 0.023 0.000 1.251 47 I HN 0.812 nan 8.210 nan 0.000 0.424 48 E N 8.660 128.858 120.200 -0.003 0.000 2.092 48 E HA 0.488 4.835 4.350 -0.004 0.000 0.271 48 E C -1.450 175.131 176.600 -0.031 0.000 0.919 48 E CA -0.710 55.678 56.400 -0.020 0.000 0.760 48 E CB 1.162 30.830 29.700 -0.053 0.000 1.106 48 E HN 0.751 nan 8.360 nan 0.000 0.408 49 M N 3.893 123.484 119.600 -0.014 0.000 2.598 49 M HA 0.336 4.813 4.480 -0.004 0.000 0.317 49 M C -1.209 175.082 176.300 -0.015 0.000 1.179 49 M CA -0.758 54.533 55.300 -0.015 0.000 0.936 49 M CB 1.913 34.516 32.600 0.005 0.000 1.713 49 M HN 0.444 nan 8.290 nan 0.000 0.460 50 D N 2.311 122.696 120.400 -0.024 0.000 2.343 50 D HA 0.142 4.779 4.640 -0.004 0.000 0.255 50 D C 0.755 177.057 176.300 0.002 0.000 1.187 50 D CA -0.234 53.757 54.000 -0.016 0.000 0.875 50 D CB 1.096 41.879 40.800 -0.027 0.000 1.136 50 D HN 0.600 nan 8.370 nan 0.000 0.469 51 L N 5.044 126.275 121.223 0.014 0.000 2.017 51 L HA -0.021 4.317 4.340 -0.004 0.000 0.208 51 L C 1.915 178.784 176.870 -0.001 0.000 1.073 51 L CA 2.196 57.043 54.840 0.011 0.000 0.745 51 L CB -0.692 41.371 42.059 0.007 0.000 0.894 51 L HN 0.581 nan 8.230 nan 0.000 0.432 52 A N -1.081 121.735 122.820 -0.006 0.000 1.855 52 A HA -0.169 4.149 4.320 -0.004 0.000 0.215 52 A C 2.419 179.998 177.584 -0.008 0.000 1.191 52 A CA 2.128 54.159 52.037 -0.010 0.000 0.613 52 A CB -0.965 18.027 19.000 -0.013 0.000 0.829 52 A HN 0.627 nan 8.150 nan 0.000 0.442 53 S N -2.840 112.855 115.700 -0.008 0.000 2.492 53 S HA 0.400 4.867 4.470 -0.004 0.000 0.218 53 S C 1.455 176.050 174.600 -0.007 0.000 1.016 53 S CA 1.189 59.384 58.200 -0.009 0.000 0.916 53 S CB 0.101 63.295 63.200 -0.011 0.000 0.791 53 S HN 1.986 nan 8.310 nan 0.000 0.513 54 G N 1.637 110.434 108.800 -0.006 0.000 2.141 54 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.242 54 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.242 54 G C 0.050 174.946 174.900 -0.007 0.000 0.982 54 G CA 0.115 45.214 45.100 -0.003 0.000 0.662 54 G HN 0.790 nan 8.290 nan 0.000 0.527 55 R N 0.746 121.238 120.500 -0.014 0.000 2.442 55 R HA 0.442 4.779 4.340 -0.004 0.000 0.291 55 R C -0.163 176.123 176.300 -0.023 0.000 1.069 55 R CA 0.333 56.422 56.100 -0.018 0.000 1.022 55 R CB 0.286 30.571 30.300 -0.025 0.000 0.976 55 R HN 0.056 nan 8.270 nan 0.000 0.443 56 T N 5.881 120.424 114.554 -0.018 0.000 2.749 56 T HA 0.160 4.507 4.350 -0.004 0.000 0.295 56 T C 1.011 175.693 174.700 -0.030 0.000 0.936 56 T CA -0.397 61.692 62.100 -0.018 0.000 1.060 56 T CB 0.843 69.709 68.868 -0.004 0.000 0.904 56 T HN 0.504 nan 8.240 nan 0.000 0.500 57 L N 3.181 124.374 121.223 -0.050 0.000 2.145 57 L HA 0.210 4.547 4.340 -0.004 0.000 0.201 57 L C 1.331 178.173 176.870 -0.046 0.000 1.075 57 L CA 1.046 55.844 54.840 -0.070 0.000 0.773 57 L CB 0.105 42.086 42.059 -0.131 0.000 0.936 57 L HN 0.518 nan 8.230 nan 0.000 0.451 58 T N -0.538 113.996 114.554 -0.034 0.000 2.900 58 T HA 0.806 5.154 4.350 -0.004 0.000 0.295 58 T C -1.098 173.623 174.700 0.035 0.000 1.044 58 T CA -0.479 61.620 62.100 -0.001 0.000 0.995 58 T CB 2.133 70.990 68.868 -0.017 0.000 1.072 58 T HN 0.105 nan 8.240 nan 0.000 0.473 59 A N 2.396 125.264 122.820 0.079 0.000 2.488 59 A HA 0.688 5.006 4.320 -0.004 0.000 0.295 59 A C -2.037 175.682 177.584 0.225 0.000 1.045 59 A CA -0.796 51.307 52.037 0.111 0.000 0.703 59 A CB 1.459 20.498 19.000 0.065 0.000 1.271 59 A HN 0.829 nan 8.150 nan 0.000 0.400 60 W N 4.085 125.386 121.300 0.002 0.000 2.830 60 W HA 0.443 5.100 4.660 -0.005 0.000 0.335 60 W C -0.116 176.436 176.519 0.054 0.000 1.043 60 W CA -0.574 56.783 57.345 0.020 0.000 1.239 60 W CB 1.041 30.504 29.460 0.004 0.000 1.378 60 W HN 0.994 nan 8.180 nan 0.000 0.456 61 R N 2.579 122.746 120.500 -0.556 0.000 3.516 61 R HA -0.250 4.087 4.340 -0.004 0.000 0.271 61 R C 1.103 177.401 176.300 -0.004 0.000 1.098 61 R CA 0.880 56.791 56.100 -0.315 0.000 0.732 61 R CB -1.754 28.369 30.300 -0.296 0.000 1.152 61 R HN 0.512 nan 8.270 nan 0.000 0.455 62 A N 0.291 123.105 122.820 -0.010 0.000 2.019 62 A HA -0.149 4.168 4.320 -0.004 0.000 0.219 62 A C 1.416 179.039 177.584 0.066 0.000 1.164 62 A CA 1.503 53.570 52.037 0.049 0.000 0.644 62 A CB 0.043 19.062 19.000 0.033 0.000 0.805 62 A HN 0.321 nan 8.150 nan 0.000 0.449 63 D N -0.169 120.251 120.400 0.033 0.000 2.363 63 D HA 0.106 4.743 4.640 -0.004 0.000 0.214 63 D C 0.002 176.320 176.300 0.030 0.000 1.093 63 D CA 0.091 54.107 54.000 0.026 0.000 0.837 63 D CB 0.242 41.037 40.800 -0.008 0.000 0.948 63 D HN 0.576 nan 8.370 nan 0.000 0.507 64 E N 0.946 121.193 120.200 0.077 0.000 2.277 64 E HA 0.286 4.633 4.350 -0.004 0.000 0.274 64 E C 0.275 176.908 176.600 0.056 0.000 1.022 64 E CA -0.547 55.863 56.400 0.016 0.000 0.853 64 E CB 1.882 31.585 29.700 0.006 0.000 1.086 64 E HN -0.133 nan 8.360 nan 0.000 0.397 65 R N 1.801 122.207 120.500 -0.157 0.000 2.539 65 R HA 0.367 4.704 4.340 -0.004 0.000 0.275 65 R C -0.764 175.244 176.300 -0.487 0.000 1.077 65 R CA 0.236 56.242 56.100 -0.158 0.000 1.097 65 R CB 0.468 30.667 30.300 -0.168 0.000 1.018 65 R HN 0.350 nan 8.270 nan 0.000 0.483 66 F N 2.004 121.832 119.950 -0.202 0.000 2.619 66 F HA 0.316 4.841 4.527 -0.004 0.000 0.308 66 F C -1.993 173.584 175.800 -0.371 0.000 1.097 66 F CA -2.324 55.507 58.000 -0.281 0.000 0.953 66 F CB 2.217 40.964 39.000 -0.421 0.000 1.287 66 F HN 0.368 nan 8.300 nan 0.000 0.446 67 P HA 0.137 nan 4.420 nan 0.000 0.268 67 P C 0.212 177.402 177.300 -0.183 0.000 1.204 67 P CA 0.014 63.047 63.100 -0.113 0.000 0.768 67 P CB 0.990 32.667 31.700 -0.038 0.000 0.842 68 M N 1.933 121.472 119.600 -0.103 0.000 2.193 68 M HA -0.077 4.400 4.480 -0.004 0.000 0.265 68 M C 1.204 177.617 176.300 0.189 0.000 1.071 68 M CA 1.510 56.827 55.300 0.029 0.000 1.140 68 M CB -0.303 32.361 32.600 0.108 0.000 1.369 68 M HN 0.442 nan 8.290 nan 0.000 0.423 69 M N -2.004 117.687 119.600 0.151 0.000 7.319 69 M HA -0.326 4.151 4.480 -0.004 0.000 0.215 69 M C 0.893 177.412 176.300 0.365 0.000 0.480 69 M CA 0.792 56.210 55.300 0.197 0.000 1.311 69 M CB -1.259 31.447 32.600 0.177 0.000 0.421 69 M HN 0.011 nan 8.290 nan 0.000 0.582 70 S N -0.138 115.726 115.700 0.273 0.000 2.603 70 S HA -0.027 4.440 4.470 -0.004 0.000 0.229 70 S C 1.445 176.095 174.600 0.083 0.000 0.972 70 S CA 1.303 59.627 58.200 0.208 0.000 0.935 70 S CB -0.612 62.654 63.200 0.111 0.000 0.769 70 S HN 0.717 nan 8.310 nan 0.000 0.536 71 T N -0.615 114.047 114.554 0.179 0.000 3.055 71 T HA -0.028 4.319 4.350 -0.004 0.000 0.265 71 T C 1.504 176.264 174.700 0.100 0.000 1.111 71 T CA 0.409 62.583 62.100 0.123 0.000 1.118 71 T CB -0.642 68.359 68.868 0.220 0.000 0.909 71 T HN 0.543 nan 8.240 nan 0.000 0.501 72 F N 1.574 121.569 119.950 0.076 0.000 2.451 72 F HA 0.353 4.879 4.527 -0.003 0.000 0.299 72 F C 1.888 177.707 175.800 0.031 0.000 1.101 72 F CA 0.092 58.124 58.000 0.054 0.000 1.436 72 F CB -0.417 38.597 39.000 0.024 0.000 1.074 72 F HN 0.020 nan 8.300 nan 0.000 0.553 73 K N 1.067 120.813 120.400 -1.090 0.000 2.147 73 K HA -0.109 4.208 4.320 -0.004 0.000 0.205 73 K C 2.157 178.534 176.600 -0.373 0.000 1.049 73 K CA 1.648 57.387 56.287 -0.913 0.000 0.936 73 K CB -0.295 31.788 32.500 -0.696 0.000 0.722 73 K HN 0.451 nan 8.250 nan 0.000 0.446 74 V N -2.340 117.464 119.914 -0.184 0.000 2.379 74 V HA -0.139 3.978 4.120 -0.004 0.000 0.245 74 V C 2.045 178.161 176.094 0.036 0.000 1.044 74 V CA 1.214 63.499 62.300 -0.024 0.000 1.036 74 V CB -0.682 31.164 31.823 0.038 0.000 0.664 74 V HN -0.031 nan 8.190 nan 0.000 0.453 75 V N 0.510 120.456 119.914 0.053 0.000 2.427 75 V HA -0.163 3.955 4.120 -0.004 0.000 0.248 75 V C 2.529 178.698 176.094 0.125 0.000 1.051 75 V CA 2.240 64.627 62.300 0.145 0.000 1.048 75 V CB -0.180 31.750 31.823 0.178 0.000 0.666 75 V HN 0.618 nan 8.190 nan 0.000 0.456 76 L N -0.155 121.083 121.223 0.025 0.000 2.017 76 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 76 L C 2.292 179.120 176.870 -0.071 0.000 1.073 76 L CA 2.326 57.156 54.840 -0.017 0.000 0.745 76 L CB -1.166 40.810 42.059 -0.139 0.000 0.894 76 L HN 0.304 nan 8.230 nan 0.000 0.432 77 c N 0.666 119.214 118.600 -0.086 0.000 2.432 77 c HA 0.066 4.634 4.570 -0.004 0.000 0.282 77 c C 2.724 176.873 174.090 0.100 0.000 1.388 77 c CA 0.446 56.752 56.329 -0.037 0.000 1.777 77 c CB -1.924 40.503 42.510 -0.138 0.000 1.882 77 c HN 0.805 nan 8.230 nan 0.000 0.520 78 G N 0.318 109.176 108.800 0.096 0.000 2.402 78 G HA2 -0.016 3.941 3.960 -0.004 0.000 0.216 78 G HA3 -0.016 3.941 3.960 -0.004 0.000 0.216 78 G C 1.843 176.707 174.900 -0.059 0.000 1.162 78 G CA 0.903 46.082 45.100 0.132 0.000 0.777 78 G HN 0.578 nan 8.290 nan 0.000 0.539 79 A N 0.072 122.682 122.820 -0.349 0.000 2.014 79 A HA 0.195 4.513 4.320 -0.004 0.000 0.218 79 A C 2.540 179.846 177.584 -0.463 0.000 1.163 79 A CA 1.496 52.910 52.037 -1.038 0.000 0.652 79 A CB -0.337 18.066 19.000 -0.994 0.000 0.808 79 A HN 0.227 nan 8.150 nan 0.000 0.449 80 V N 0.039 119.826 119.914 -0.210 0.000 2.307 80 V HA -0.228 3.889 4.120 -0.004 0.000 0.245 80 V C 2.472 178.551 176.094 -0.025 0.000 1.045 80 V CA 1.870 64.118 62.300 -0.086 0.000 1.024 80 V CB -0.751 31.058 31.823 -0.023 0.000 0.651 80 V HN 0.570 nan 8.190 nan 0.000 0.449 81 L N 0.138 121.378 121.223 0.028 0.000 2.201 81 L HA -0.085 4.252 4.340 -0.004 0.000 0.212 81 L C 2.615 179.491 176.870 0.009 0.000 1.105 81 L CA 1.186 56.054 54.840 0.047 0.000 0.775 81 L CB -0.671 41.435 42.059 0.078 0.000 0.913 81 L HN 0.348 nan 8.230 nan 0.000 0.440 82 A N 0.021 122.820 122.820 -0.035 0.000 1.969 82 A HA -0.146 4.172 4.320 -0.004 0.000 0.218 82 A C 2.402 179.977 177.584 -0.014 0.000 1.169 82 A CA 1.128 53.164 52.037 -0.003 0.000 0.635 82 A CB -0.311 18.664 19.000 -0.042 0.000 0.810 82 A HN 0.304 nan 8.150 nan 0.000 0.445 83 R N -0.908 119.559 120.500 -0.055 0.000 2.119 83 R HA 0.003 4.341 4.340 -0.004 0.000 0.222 83 R C 1.941 178.240 176.300 -0.002 0.000 1.088 83 R CA 1.131 57.215 56.100 -0.026 0.000 0.984 83 R CB -0.330 29.942 30.300 -0.045 0.000 0.884 83 R HN 0.371 nan 8.270 nan 0.000 0.447 84 V N 1.361 121.277 119.914 0.003 0.000 2.427 84 V HA -0.209 3.908 4.120 -0.004 0.000 0.248 84 V C 1.392 177.495 176.094 0.013 0.000 1.051 84 V CA 1.821 64.130 62.300 0.014 0.000 1.048 84 V CB -0.316 31.521 31.823 0.023 0.000 0.666 84 V HN 0.215 nan 8.190 nan 0.000 0.456 85 D N 0.469 120.878 120.400 0.015 0.000 2.178 85 D HA -0.075 4.562 4.640 -0.004 0.000 0.201 85 D C 1.943 178.255 176.300 0.021 0.000 0.980 85 D CA 1.492 55.503 54.000 0.019 0.000 0.842 85 D CB -0.148 40.669 40.800 0.029 0.000 0.948 85 D HN 0.454 nan 8.370 nan 0.000 0.472 86 A N -0.604 122.229 122.820 0.022 0.000 2.251 86 A HA 0.433 4.751 4.320 -0.004 0.000 0.209 86 A C 1.648 179.244 177.584 0.019 0.000 1.187 86 A CA 0.870 52.922 52.037 0.024 0.000 0.823 86 A CB -0.275 18.742 19.000 0.028 0.000 0.846 86 A HN 0.216 nan 8.150 nan 0.000 0.486 87 G N -0.445 108.365 108.800 0.016 0.000 2.160 87 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.251 87 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.251 87 G C 0.306 175.216 174.900 0.016 0.000 1.008 87 G CA 0.578 45.687 45.100 0.015 0.000 0.724 87 G HN 0.429 nan 8.290 nan 0.000 0.514 88 D N -0.445 119.964 120.400 0.015 0.000 2.392 88 D HA 0.267 4.905 4.640 -0.004 0.000 0.206 88 D C 0.999 177.308 176.300 0.014 0.000 1.046 88 D CA 0.962 54.971 54.000 0.015 0.000 0.865 88 D CB 0.668 41.475 40.800 0.012 0.000 0.969 88 D HN 0.592 nan 8.370 nan 0.000 0.509 89 E N -0.031 120.177 120.200 0.014 0.000 2.416 89 E HA 0.432 4.779 4.350 -0.004 0.000 0.273 89 E C -1.668 174.945 176.600 0.022 0.000 0.935 89 E CA -0.598 55.812 56.400 0.017 0.000 0.784 89 E CB 1.511 31.218 29.700 0.011 0.000 1.301 89 E HN -0.272 nan 8.360 nan 0.000 0.454 90 Q N 1.887 121.704 119.800 0.028 0.000 2.304 90 Q HA 0.374 4.711 4.340 -0.004 0.000 0.270 90 Q C -0.239 175.785 176.000 0.041 0.000 1.035 90 Q CA -0.580 55.241 55.803 0.031 0.000 0.781 90 Q CB 1.896 30.651 28.738 0.028 0.000 1.261 90 Q HN 0.464 nan 8.270 nan 0.000 0.444 91 L N 1.723 122.977 121.223 0.050 0.000 2.549 91 L HA -0.069 4.268 4.340 -0.004 0.000 0.229 91 L C 1.151 178.055 176.870 0.057 0.000 1.158 91 L CA 1.602 56.487 54.840 0.074 0.000 0.842 91 L CB -0.132 41.986 42.059 0.098 0.000 0.952 91 L HN 0.718 nan 8.230 nan 0.000 0.452 92 E N -1.258 118.967 120.200 0.041 0.000 2.318 92 E HA 0.026 4.373 4.350 -0.004 0.000 0.193 92 E C 0.879 177.498 176.600 0.031 0.000 0.998 92 E CA -0.132 56.288 56.400 0.033 0.000 0.859 92 E CB 0.132 29.849 29.700 0.027 0.000 0.812 92 E HN 0.183 nan 8.360 nan 0.000 0.492 93 R N 1.907 122.427 120.500 0.034 0.000 2.504 93 R HA -0.053 4.285 4.340 -0.004 0.000 0.291 93 R C -0.321 176.001 176.300 0.037 0.000 0.974 93 R CA 0.233 56.356 56.100 0.039 0.000 1.077 93 R CB 0.279 30.602 30.300 0.040 0.000 0.926 93 R HN -0.236 nan 8.270 nan 0.000 0.407 94 K N 4.751 125.179 120.400 0.048 0.000 2.258 94 K HA 0.224 4.542 4.320 -0.004 0.000 0.284 94 K C -0.811 175.820 176.600 0.051 0.000 1.051 94 K CA -0.158 56.144 56.287 0.025 0.000 0.923 94 K CB 0.712 33.247 32.500 0.058 0.000 1.046 94 K HN 0.467 nan 8.250 nan 0.000 0.474 95 I N 4.612 125.183 120.570 0.002 0.000 2.359 95 I HA 0.230 4.397 4.170 -0.004 0.000 0.294 95 I C 0.002 176.105 176.117 -0.023 0.000 0.987 95 I CA -0.704 60.639 61.300 0.071 0.000 1.225 95 I CB 1.104 39.161 38.000 0.095 0.000 1.366 95 I HN 0.578 nan 8.210 nan 0.000 0.466 96 H N 5.967 125.093 119.070 0.093 0.000 2.457 96 H HA 0.449 5.002 4.556 -0.005 0.000 0.335 96 H C -1.230 174.138 175.328 0.068 0.000 1.115 96 H CA -0.240 55.795 56.048 -0.022 0.000 1.219 96 H CB 1.785 31.517 29.762 -0.048 0.000 1.471 96 H HN 0.499 nan 8.280 nan 0.000 0.491 97 Y N -0.080 120.265 120.300 0.076 0.000 2.669 97 Y HA 0.643 5.190 4.550 -0.006 0.000 0.335 97 Y C -0.582 175.347 175.900 0.049 0.000 1.116 97 Y CA -1.383 56.747 58.100 0.050 0.000 1.081 97 Y CB 0.858 39.330 38.460 0.019 0.000 1.297 97 Y HN 0.251 nan 8.280 nan 0.000 0.484 98 R N 0.479 121.100 120.500 0.202 0.000 2.758 98 R HA 0.272 4.609 4.340 -0.004 0.000 0.265 98 R C 0.845 177.238 176.300 0.155 0.000 1.016 98 R CA -1.004 55.160 56.100 0.107 0.000 1.040 98 R CB 1.384 31.725 30.300 0.068 0.000 1.152 98 R HN 1.048 nan 8.270 nan 0.000 0.503 99 Q N 0.739 120.595 119.800 0.092 0.000 2.170 99 Q HA -0.204 4.134 4.340 -0.004 0.000 0.203 99 Q C 0.811 176.851 176.000 0.066 0.000 0.976 99 Q CA 1.784 57.639 55.803 0.087 0.000 0.858 99 Q CB 0.270 29.035 28.738 0.046 0.000 0.907 99 Q HN 0.481 nan 8.270 nan 0.000 0.433 100 Q N 0.101 119.931 119.800 0.050 0.000 2.364 100 Q HA -0.129 4.208 4.340 -0.004 0.000 0.209 100 Q C 0.956 176.969 176.000 0.021 0.000 0.977 100 Q CA 1.262 57.080 55.803 0.026 0.000 0.885 100 Q CB 0.236 28.984 28.738 0.016 0.000 0.941 100 Q HN 0.382 nan 8.270 nan 0.000 0.464 101 D N -0.254 120.175 120.400 0.049 0.000 2.348 101 D HA 0.046 4.684 4.640 -0.004 0.000 0.211 101 D C 0.049 176.350 176.300 0.003 0.000 0.998 101 D CA 0.283 54.297 54.000 0.024 0.000 0.873 101 D CB 0.322 41.172 40.800 0.083 0.000 0.925 101 D HN 0.242 nan 8.370 nan 0.000 0.524 102 L N 1.323 122.562 121.223 0.026 0.000 2.397 102 L HA 0.220 4.557 4.340 -0.004 0.000 0.271 102 L C 0.630 177.504 176.870 0.006 0.000 1.148 102 L CA -0.530 54.312 54.840 0.005 0.000 0.825 102 L CB 1.312 43.392 42.059 0.035 0.000 1.117 102 L HN -0.185 nan 8.230 nan 0.000 0.456 103 V N -1.315 118.604 119.914 0.009 0.000 3.204 103 V HA 0.482 4.600 4.120 -0.004 0.000 0.316 103 V C -0.402 175.722 176.094 0.049 0.000 1.160 103 V CA -1.058 61.261 62.300 0.031 0.000 1.044 103 V CB 1.762 33.613 31.823 0.046 0.000 1.136 103 V HN 0.693 nan 8.190 nan 0.000 0.455 104 D N 0.335 120.778 120.400 0.072 0.000 2.488 104 D HA 0.130 4.767 4.640 -0.004 0.000 0.238 104 D C -0.433 175.979 176.300 0.186 0.000 1.138 104 D CA 1.003 55.068 54.000 0.108 0.000 0.873 104 D CB -0.302 40.557 40.800 0.100 0.000 1.183 104 D HN 1.014 nan 8.370 nan 0.000 0.458 105 Y N 2.107 122.418 120.300 0.018 0.000 2.916 105 Y HA -0.225 4.323 4.550 -0.004 0.000 0.095 105 Y C -1.071 174.836 175.900 0.011 0.000 2.013 105 Y CA 0.556 58.666 58.100 0.017 0.000 1.039 105 Y CB -1.393 37.079 38.460 0.020 0.000 1.689 105 Y HN 0.331 nan 8.280 nan 0.000 0.322 106 S N 6.359 121.830 115.700 -0.381 0.000 2.112 106 S HA 0.244 4.711 4.470 -0.004 0.000 0.151 106 S C -1.314 173.091 174.600 -0.326 0.000 1.723 106 S CA -0.242 57.773 58.200 -0.307 0.000 1.263 106 S CB 1.280 64.400 63.200 -0.133 0.000 1.194 106 S HN 0.501 nan 8.310 nan 0.000 0.419 107 P HA -0.096 nan 4.420 nan 0.000 0.216 107 P C 1.314 178.533 177.300 -0.134 0.000 1.150 107 P CA 0.992 63.899 63.100 -0.321 0.000 0.837 107 P CB 0.328 31.816 31.700 -0.353 0.000 0.786 108 V N -0.673 119.186 119.914 -0.092 0.000 3.151 108 V HA -0.006 4.111 4.120 -0.004 0.000 0.241 108 V C 2.546 178.735 176.094 0.158 0.000 1.173 108 V CA 1.572 63.898 62.300 0.044 0.000 1.154 108 V CB -0.588 31.260 31.823 0.041 0.000 0.898 108 V HN 0.171 nan 8.190 nan 0.000 0.473 109 S N 1.402 117.141 115.700 0.065 0.000 2.419 109 S HA -0.265 4.203 4.470 -0.004 0.000 0.233 109 S C 1.811 176.547 174.600 0.226 0.000 1.016 109 S CA 1.741 60.020 58.200 0.131 0.000 0.974 109 S CB -0.645 62.465 63.200 -0.150 0.000 0.786 109 S HN 0.932 nan 8.310 nan 0.000 0.492 110 E N 1.486 121.738 120.200 0.086 0.000 2.208 110 E HA -0.078 4.269 4.350 -0.004 0.000 0.193 110 E C 1.566 178.178 176.600 0.019 0.000 0.988 110 E CA 0.670 57.115 56.400 0.075 0.000 0.828 110 E CB -0.239 29.462 29.700 0.003 0.000 0.763 110 E HN 0.394 nan 8.360 nan 0.000 0.478 111 K N 0.281 120.650 120.400 -0.052 0.000 2.525 111 K HA -0.012 4.306 4.320 -0.004 0.000 0.192 111 K C 0.018 176.291 176.600 -0.546 0.000 1.029 111 K CA 0.528 56.654 56.287 -0.267 0.000 1.029 111 K CB 0.033 32.347 32.500 -0.310 0.000 0.814 111 K HN 0.429 nan 8.250 nan 0.000 0.503 112 H N -0.296 118.807 119.070 0.054 0.000 2.651 112 H HA 0.228 4.782 4.556 -0.002 0.000 0.241 112 H C 1.029 176.261 175.328 -0.160 0.000 1.225 112 H CA -0.178 55.867 56.048 -0.005 0.000 0.942 112 H CB 0.201 29.998 29.762 0.059 0.000 1.996 112 H HN -0.086 nan 8.280 nan 0.000 0.600 113 L N -0.214 120.957 121.223 -0.087 0.000 2.362 113 L HA -0.036 4.302 4.340 -0.004 0.000 0.219 113 L C 2.112 178.866 176.870 -0.193 0.000 1.134 113 L CA 1.145 55.845 54.840 -0.232 0.000 0.807 113 L CB 0.048 42.068 42.059 -0.065 0.000 0.927 113 L HN 0.499 nan 8.230 nan 0.000 0.447 114 A N 0.016 122.780 122.820 -0.093 0.000 1.973 114 A HA -0.074 4.244 4.320 -0.004 0.000 0.210 114 A C 1.654 179.269 177.584 0.050 0.000 1.200 114 A CA 0.842 52.866 52.037 -0.021 0.000 0.707 114 A CB -0.081 18.909 19.000 -0.016 0.000 0.862 114 A HN 0.476 nan 8.150 nan 0.000 0.461 115 D N -1.532 118.889 120.400 0.035 0.000 2.346 115 D HA 0.373 5.010 4.640 -0.004 0.000 0.206 115 D C 1.146 177.383 176.300 -0.104 0.000 1.001 115 D CA 0.833 54.884 54.000 0.085 0.000 0.871 115 D CB -0.376 40.486 40.800 0.102 0.000 0.943 115 D HN 0.835 nan 8.370 nan 0.000 0.518 116 G N -0.245 108.357 108.800 -0.329 0.000 2.796 116 G HA2 -0.149 3.808 3.960 -0.004 0.000 0.226 116 G HA3 -0.149 3.808 3.960 -0.004 0.000 0.226 116 G C -0.668 174.084 174.900 -0.247 0.000 1.381 116 G CA -0.097 44.615 45.100 -0.646 0.000 0.867 116 G HN 0.254 nan 8.290 nan 0.000 0.552 117 M N 0.443 119.962 119.600 -0.136 0.000 2.484 117 M HA 0.480 4.958 4.480 -0.004 0.000 0.289 117 M C 0.631 176.887 176.300 -0.072 0.000 1.206 117 M CA -0.329 54.905 55.300 -0.111 0.000 0.892 117 M CB 2.688 35.266 32.600 -0.036 0.000 1.712 117 M HN 1.144 nan 8.290 nan 0.000 0.462 118 T N -1.135 113.379 114.554 -0.067 0.000 2.849 118 T HA 0.303 4.651 4.350 -0.004 0.000 0.284 118 T C 1.071 175.763 174.700 -0.013 0.000 1.004 118 T CA -0.876 61.211 62.100 -0.022 0.000 1.021 118 T CB 0.917 69.782 68.868 -0.005 0.000 1.013 118 T HN 0.414 nan 8.240 nan 0.000 0.527 119 V N 2.449 122.369 119.914 0.010 0.000 2.380 119 V HA -0.085 4.032 4.120 -0.004 0.000 0.251 119 V C 2.845 178.952 176.094 0.023 0.000 1.063 119 V CA 2.412 64.717 62.300 0.009 0.000 1.055 119 V CB -1.556 30.285 31.823 0.031 0.000 0.657 119 V HN 1.122 nan 8.190 nan 0.000 0.455 120 G N -0.992 107.857 108.800 0.082 0.000 2.402 120 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.216 120 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.216 120 G C 1.498 176.457 174.900 0.099 0.000 1.162 120 G CA 0.677 45.898 45.100 0.203 0.000 0.777 120 G HN 0.540 nan 8.290 nan 0.000 0.539 121 E N -0.121 120.089 120.200 0.016 0.000 2.110 121 E HA -0.015 4.332 4.350 -0.004 0.000 0.193 121 E C 2.580 179.101 176.600 -0.132 0.000 0.988 121 E CA 0.368 56.736 56.400 -0.052 0.000 0.804 121 E CB -0.146 29.503 29.700 -0.086 0.000 0.745 121 E HN 0.372 nan 8.360 nan 0.000 0.458 122 L N 0.132 121.273 121.223 -0.137 0.000 2.083 122 L HA -0.219 4.119 4.340 -0.004 0.000 0.209 122 L C 2.608 179.303 176.870 -0.292 0.000 1.083 122 L CA 0.685 55.418 54.840 -0.180 0.000 0.752 122 L CB -0.244 41.734 42.059 -0.135 0.000 0.899 122 L HN 0.302 nan 8.230 nan 0.000 0.433 123 c N -0.718 117.636 118.600 -0.410 0.000 2.440 123 c HA -0.082 4.485 4.570 -0.004 0.000 0.278 123 c C 3.064 176.548 174.090 -1.009 0.000 1.295 123 c CA 0.677 56.517 56.329 -0.814 0.000 1.738 123 c CB -0.743 41.017 42.510 -1.250 0.000 1.987 123 c HN 0.612 nan 8.230 nan 0.000 0.492 124 A N 0.242 122.607 122.820 -0.758 0.000 1.873 124 A HA 0.090 4.407 4.320 -0.004 0.000 0.215 124 A C 2.366 179.778 177.584 -0.287 0.000 1.186 124 A CA 1.964 53.702 52.037 -0.498 0.000 0.616 124 A CB -0.977 17.959 19.000 -0.107 0.000 0.823 124 A HN 0.563 nan 8.150 nan 0.000 0.442 125 A N -0.159 122.528 122.820 -0.223 0.000 1.933 125 A HA 0.153 4.471 4.320 -0.004 0.000 0.218 125 A C 2.479 179.964 177.584 -0.164 0.000 1.175 125 A CA 2.130 54.077 52.037 -0.150 0.000 0.628 125 A CB -0.944 17.976 19.000 -0.135 0.000 0.814 125 A HN 1.025 nan 8.150 nan 0.000 0.444 126 A N -0.497 122.184 122.820 -0.232 0.000 1.898 126 A HA 0.023 4.341 4.320 -0.004 0.000 0.216 126 A C 2.121 179.576 177.584 -0.214 0.000 1.181 126 A CA 1.533 53.439 52.037 -0.217 0.000 0.620 126 A CB -0.432 18.397 19.000 -0.285 0.000 0.819 126 A HN 0.481 nan 8.150 nan 0.000 0.442 127 I N -0.655 119.750 120.570 -0.274 0.000 2.385 127 I HA -0.127 4.041 4.170 -0.004 0.000 0.244 127 I C 2.874 178.939 176.117 -0.088 0.000 1.089 127 I CA 1.607 62.797 61.300 -0.185 0.000 1.410 127 I CB -0.313 37.556 38.000 -0.219 0.000 1.117 127 I HN 0.494 nan 8.210 nan 0.000 0.429 128 T N -1.113 113.393 114.554 -0.080 0.000 2.857 128 T HA -0.075 4.273 4.350 -0.004 0.000 0.266 128 T C 1.636 176.335 174.700 -0.002 0.000 1.048 128 T CA 0.936 63.028 62.100 -0.014 0.000 1.139 128 T CB 0.037 68.911 68.868 0.010 0.000 0.874 128 T HN 0.019 nan 8.240 nan 0.000 0.455 129 M N 0.487 120.079 119.600 -0.013 0.000 2.337 129 M HA 0.424 4.902 4.480 -0.004 0.000 0.256 129 M C 1.193 177.544 176.300 0.086 0.000 1.075 129 M CA 0.064 55.383 55.300 0.032 0.000 1.024 129 M CB -0.386 32.210 32.600 -0.006 0.000 1.429 129 M HN 0.444 nan 8.290 nan 0.000 0.497 130 S N 2.412 118.133 115.700 0.036 0.000 3.682 130 S HA -0.139 4.328 4.470 -0.004 0.000 0.354 130 S C 0.066 174.746 174.600 0.132 0.000 1.034 130 S CA 0.310 58.554 58.200 0.073 0.000 1.084 130 S CB -1.270 62.005 63.200 0.126 0.000 0.903 130 S HN 0.616 nan 8.310 nan 0.000 0.470 131 D N 0.867 121.272 120.400 0.008 0.000 2.401 131 D HA 0.113 4.750 4.640 -0.004 0.000 0.254 131 D C 1.335 177.638 176.300 0.004 0.000 1.192 131 D CA -0.178 53.788 54.000 -0.057 0.000 0.885 131 D CB 0.391 41.116 40.800 -0.124 0.000 1.147 131 D HN 0.387 nan 8.370 nan 0.000 0.478 132 N N 1.871 120.617 118.700 0.077 0.000 2.188 132 N HA -0.131 4.607 4.740 -0.004 0.000 0.184 132 N C 1.563 177.108 175.510 0.058 0.000 1.018 132 N CA 0.566 53.683 53.050 0.112 0.000 0.858 132 N CB 0.009 38.593 38.487 0.162 0.000 0.989 132 N HN 0.265 nan 8.380 nan 0.000 0.426 133 S N 0.320 116.012 115.700 -0.014 0.000 2.406 133 S HA 0.085 4.552 4.470 -0.004 0.000 0.228 133 S C 1.943 176.470 174.600 -0.121 0.000 1.020 133 S CA 0.767 58.925 58.200 -0.070 0.000 0.965 133 S CB -0.030 63.088 63.200 -0.136 0.000 0.798 133 S HN 0.439 nan 8.310 nan 0.000 0.488 134 A N 1.455 124.197 122.820 -0.131 0.000 1.877 134 A HA 0.078 4.395 4.320 -0.004 0.000 0.216 134 A C 2.347 179.875 177.584 -0.093 0.000 1.186 134 A CA 1.782 53.727 52.037 -0.153 0.000 0.620 134 A CB -1.165 17.742 19.000 -0.154 0.000 0.822 134 A HN 0.552 nan 8.150 nan 0.000 0.443 135 A N -0.027 122.768 122.820 -0.042 0.000 1.902 135 A HA -0.207 4.111 4.320 -0.004 0.000 0.217 135 A C 1.963 179.624 177.584 0.130 0.000 1.181 135 A CA 2.067 54.118 52.037 0.023 0.000 0.623 135 A CB -0.675 18.392 19.000 0.110 0.000 0.818 135 A HN 0.540 nan 8.150 nan 0.000 0.443 136 N N -0.386 118.422 118.700 0.179 0.000 2.142 136 N HA -0.082 4.655 4.740 -0.004 0.000 0.186 136 N C 1.445 177.128 175.510 0.287 0.000 1.023 136 N CA 0.972 54.233 53.050 0.352 0.000 0.852 136 N CB -0.381 38.280 38.487 0.290 0.000 0.998 136 N HN 0.268 nan 8.380 nan 0.000 0.424 137 L N 0.730 122.008 121.223 0.091 0.000 2.042 137 L HA -0.054 4.283 4.340 -0.004 0.000 0.210 137 L C 2.016 178.922 176.870 0.060 0.000 1.076 137 L CA 1.242 56.102 54.840 0.033 0.000 0.749 137 L CB -0.947 41.039 42.059 -0.121 0.000 0.893 137 L HN 0.248 nan 8.230 nan 0.000 0.432 138 L N -1.926 119.311 121.223 0.023 0.000 2.109 138 L HA -0.190 4.147 4.340 -0.004 0.000 0.207 138 L C 2.452 179.338 176.870 0.026 0.000 1.086 138 L CA 0.586 55.424 54.840 -0.003 0.000 0.760 138 L CB -0.277 41.744 42.059 -0.064 0.000 0.910 138 L HN 0.230 nan 8.230 nan 0.000 0.437 139 L N -0.359 120.900 121.223 0.059 0.000 2.042 139 L HA -0.240 4.098 4.340 -0.004 0.000 0.210 139 L C 2.714 179.610 176.870 0.043 0.000 1.076 139 L CA 1.324 56.129 54.840 -0.058 0.000 0.749 139 L CB -0.403 41.512 42.059 -0.241 0.000 0.893 139 L HN 0.267 nan 8.230 nan 0.000 0.432 140 A N -0.770 122.227 122.820 0.294 0.000 2.067 140 A HA -0.189 4.128 4.320 -0.004 0.000 0.219 140 A C 2.271 179.947 177.584 0.153 0.000 1.158 140 A CA 1.905 54.141 52.037 0.333 0.000 0.661 140 A CB -0.734 18.437 19.000 0.285 0.000 0.801 140 A HN 0.572 nan 8.150 nan 0.000 0.452 141 T N -2.512 112.096 114.554 0.089 0.000 3.014 141 T HA 0.020 4.367 4.350 -0.004 0.000 0.263 141 T C 1.337 176.047 174.700 0.017 0.000 1.078 141 T CA 1.156 63.284 62.100 0.047 0.000 1.135 141 T CB -0.592 68.292 68.868 0.028 0.000 0.895 141 T HN 0.714 nan 8.240 nan 0.000 0.480 142 V N -1.742 118.169 119.914 -0.006 0.000 3.633 142 V HA 0.680 4.797 4.120 -0.004 0.000 0.283 142 V C 1.473 177.559 176.094 -0.013 0.000 1.305 142 V CA -0.104 62.172 62.300 -0.040 0.000 1.153 142 V CB -1.017 30.752 31.823 -0.090 0.000 0.950 142 V HN 0.745 nan 8.190 nan 0.000 0.432 143 G N -0.926 107.887 108.800 0.022 0.000 2.164 143 G HA2 0.278 4.236 3.960 -0.004 0.000 0.212 143 G HA3 0.278 4.236 3.960 -0.004 0.000 0.212 143 G C 0.922 175.838 174.900 0.027 0.000 1.031 143 G CA -0.002 45.125 45.100 0.044 0.000 0.730 143 G HN 2.323 nan 8.290 nan 0.000 0.501 144 G N -0.673 108.112 108.800 -0.025 0.000 2.860 144 G HA2 0.133 4.090 3.960 -0.004 0.000 0.553 144 G HA3 0.133 4.090 3.960 -0.004 0.000 0.553 144 G C -0.571 174.119 174.900 -0.350 0.000 1.439 144 G CA 0.188 45.140 45.100 -0.247 0.000 0.879 144 G HN 0.791 nan 8.290 nan 0.000 0.545 145 P HA -0.126 nan 4.420 nan 0.000 0.218 145 P C 1.911 179.107 177.300 -0.174 0.000 1.148 145 P CA 2.760 65.629 63.100 -0.384 0.000 0.822 145 P CB -0.162 31.255 31.700 -0.472 0.000 0.784 146 A N 0.433 123.186 122.820 -0.112 0.000 1.930 146 A HA 0.013 4.330 4.320 -0.004 0.000 0.217 146 A C 2.628 180.207 177.584 -0.010 0.000 1.175 146 A CA 1.799 53.813 52.037 -0.038 0.000 0.627 146 A CB -1.845 17.152 19.000 -0.005 0.000 0.815 146 A HN 0.292 nan 8.150 nan 0.000 0.443 147 G N -0.356 108.437 108.800 -0.013 0.000 2.432 147 G HA2 -0.105 3.853 3.960 -0.004 0.000 0.219 147 G HA3 -0.105 3.853 3.960 -0.004 0.000 0.219 147 G C 1.454 176.382 174.900 0.046 0.000 1.135 147 G CA 1.206 46.317 45.100 0.018 0.000 0.767 147 G HN 0.491 nan 8.290 nan 0.000 0.550 148 L N 0.417 121.650 121.223 0.016 0.000 2.179 148 L HA 0.169 4.507 4.340 -0.004 0.000 0.208 148 L C 2.737 179.691 176.870 0.140 0.000 1.096 148 L CA 1.972 56.865 54.840 0.090 0.000 0.779 148 L CB -0.570 41.505 42.059 0.025 0.000 0.922 148 L HN 0.092 nan 8.230 nan 0.000 0.443 149 T N -0.267 114.320 114.554 0.056 0.000 2.867 149 T HA -0.051 4.296 4.350 -0.004 0.000 0.268 149 T C 1.884 176.615 174.700 0.052 0.000 1.057 149 T CA 1.085 63.210 62.100 0.041 0.000 1.136 149 T CB -0.277 68.591 68.868 -0.001 0.000 0.874 149 T HN 0.500 nan 8.240 nan 0.000 0.466 150 A N 1.001 123.862 122.820 0.068 0.000 1.930 150 A HA -0.003 4.315 4.320 -0.004 0.000 0.217 150 A C 1.959 179.604 177.584 0.101 0.000 1.175 150 A CA 1.166 53.243 52.037 0.067 0.000 0.627 150 A CB -0.864 18.179 19.000 0.071 0.000 0.815 150 A HN 0.518 nan 8.150 nan 0.000 0.443 151 F N 0.488 120.441 119.950 0.005 0.000 2.186 151 F HA -0.066 4.458 4.527 -0.004 0.000 0.299 151 F C 1.759 177.568 175.800 0.016 0.000 1.090 151 F CA 1.292 59.300 58.000 0.013 0.000 1.307 151 F CB -0.250 38.760 39.000 0.017 0.000 1.019 151 F HN 0.133 nan 8.300 nan 0.000 0.489 152 L N -0.094 121.067 121.223 -0.104 0.000 2.027 152 L HA -0.182 4.155 4.340 -0.004 0.000 0.206 152 L C 2.760 179.525 176.870 -0.174 0.000 1.074 152 L CA 0.979 55.704 54.840 -0.191 0.000 0.745 152 L CB -0.584 41.466 42.059 -0.015 0.000 0.898 152 L HN -0.010 nan 8.230 nan 0.000 0.433 153 R N -0.107 120.340 120.500 -0.089 0.000 2.081 153 R HA -0.199 4.139 4.340 -0.004 0.000 0.235 153 R C 2.058 178.302 176.300 -0.093 0.000 1.131 153 R CA 1.233 57.291 56.100 -0.069 0.000 0.960 153 R CB -0.727 29.555 30.300 -0.030 0.000 0.856 153 R HN 0.484 nan 8.270 nan 0.000 0.436 154 Q N 0.212 119.948 119.800 -0.106 0.000 2.291 154 Q HA -0.076 4.262 4.340 -0.004 0.000 0.206 154 Q C 1.249 177.147 176.000 -0.169 0.000 0.976 154 Q CA 0.884 56.627 55.803 -0.099 0.000 0.875 154 Q CB 0.092 28.798 28.738 -0.053 0.000 0.927 154 Q HN 0.138 nan 8.270 nan 0.000 0.450 155 I N -1.066 119.330 120.570 -0.290 0.000 3.883 155 I HA 0.167 4.334 4.170 -0.004 0.000 0.326 155 I C 1.029 177.045 176.117 -0.168 0.000 1.283 155 I CA 0.947 62.069 61.300 -0.298 0.000 1.161 155 I CB 0.857 38.511 38.000 -0.577 0.000 1.012 155 I HN 0.352 nan 8.210 nan 0.000 0.421 156 G N 0.034 108.759 108.800 -0.126 0.000 2.184 156 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.206 156 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.206 156 G C 0.215 175.077 174.900 -0.063 0.000 0.995 156 G CA 0.031 45.085 45.100 -0.076 0.000 0.651 156 G HN 0.331 nan 8.290 nan 0.000 0.511 157 D N 0.696 121.049 120.400 -0.078 0.000 2.313 157 D HA 0.421 5.058 4.640 -0.004 0.000 0.239 157 D C 0.719 176.997 176.300 -0.037 0.000 1.142 157 D CA -0.477 53.495 54.000 -0.047 0.000 0.847 157 D CB 0.388 41.160 40.800 -0.047 0.000 1.082 157 D HN 0.095 nan 8.370 nan 0.000 0.480 158 N N 2.607 121.293 118.700 -0.024 0.000 2.205 158 N HA 0.031 4.769 4.740 -0.004 0.000 0.201 158 N C 1.140 176.641 175.510 -0.015 0.000 1.128 158 N CA 0.087 53.125 53.050 -0.021 0.000 0.867 158 N CB 1.336 39.812 38.487 -0.019 0.000 0.996 158 N HN 0.248 nan 8.380 nan 0.000 0.503 159 V N 0.050 119.958 119.914 -0.009 0.000 2.806 159 V HA 0.071 4.188 4.120 -0.004 0.000 0.239 159 V C 0.740 176.830 176.094 -0.005 0.000 1.113 159 V CA 0.701 62.997 62.300 -0.007 0.000 1.137 159 V CB -0.251 31.573 31.823 0.001 0.000 0.865 159 V HN 0.050 nan 8.190 nan 0.000 0.482 160 T N 4.440 118.998 114.554 0.006 0.000 2.908 160 T HA 0.255 4.603 4.350 -0.004 0.000 0.301 160 T C 0.016 174.715 174.700 -0.001 0.000 1.019 160 T CA 0.445 62.553 62.100 0.012 0.000 1.152 160 T CB -0.167 68.724 68.868 0.038 0.000 0.966 160 T HN 0.620 nan 8.240 nan 0.000 0.540 161 R N 2.565 123.055 120.500 -0.017 0.000 2.604 161 R HA 0.598 4.935 4.340 -0.004 0.000 0.281 161 R C -1.717 174.543 176.300 -0.067 0.000 1.020 161 R CA -1.047 55.033 56.100 -0.034 0.000 0.899 161 R CB 1.349 31.626 30.300 -0.038 0.000 1.205 161 R HN 0.419 nan 8.270 nan 0.000 0.450 162 L N 3.017 124.186 121.223 -0.091 0.000 2.296 162 L HA 0.359 4.697 4.340 -0.004 0.000 0.286 162 L C -0.452 176.315 176.870 -0.171 0.000 1.023 162 L CA -0.173 54.560 54.840 -0.178 0.000 0.812 162 L CB 1.818 43.753 42.059 -0.207 0.000 1.223 162 L HN 0.931 nan 8.230 nan 0.000 0.421 163 D N 2.755 123.050 120.400 -0.175 0.000 2.531 163 D HA 0.126 4.763 4.640 -0.004 0.000 0.263 163 D C 0.358 176.592 176.300 -0.111 0.000 1.057 163 D CA 0.158 54.088 54.000 -0.117 0.000 0.909 163 D CB 1.347 42.102 40.800 -0.076 0.000 1.236 163 D HN 0.446 nan 8.370 nan 0.000 0.494 164 R N -0.658 119.760 120.500 -0.137 0.000 2.943 164 R HA 0.453 4.790 4.340 -0.004 0.000 0.246 164 R C -0.897 175.322 176.300 -0.135 0.000 1.201 164 R CA -0.615 55.470 56.100 -0.025 0.000 1.056 164 R CB 1.331 31.637 30.300 0.011 0.000 1.243 164 R HN -0.118 nan 8.270 nan 0.000 0.498 165 W N -0.129 121.119 121.300 -0.087 0.000 2.568 165 W HA 0.368 5.025 4.660 -0.005 0.000 0.396 165 W C 0.068 176.553 176.519 -0.058 0.000 1.554 165 W CA -0.409 56.892 57.345 -0.073 0.000 1.605 165 W CB 0.447 29.889 29.460 -0.030 0.000 1.543 165 W HN 0.147 nan 8.180 nan 0.000 0.692 166 E N 0.684 121.044 120.200 0.267 0.000 2.338 166 E HA 0.090 4.437 4.350 -0.004 0.000 0.272 166 E C 0.659 177.349 176.600 0.149 0.000 1.029 166 E CA 0.355 56.860 56.400 0.176 0.000 0.872 166 E CB 1.073 30.895 29.700 0.202 0.000 1.015 166 E HN 0.478 nan 8.360 nan 0.000 0.417 167 T N -0.885 113.732 114.554 0.105 0.000 3.174 167 T HA 0.158 4.506 4.350 -0.004 0.000 0.269 167 T C 0.787 175.523 174.700 0.060 0.000 1.017 167 T CA -0.326 61.829 62.100 0.091 0.000 0.899 167 T CB 0.098 69.017 68.868 0.084 0.000 1.077 167 T HN 0.143 nan 8.240 nan 0.000 0.552 168 E N 1.775 122.012 120.200 0.061 0.000 2.204 168 E HA -0.008 4.340 4.350 -0.004 0.000 0.195 168 E C 1.715 178.320 176.600 0.008 0.000 0.990 168 E CA 0.836 57.258 56.400 0.037 0.000 0.821 168 E CB -0.600 29.133 29.700 0.054 0.000 0.750 168 E HN 0.736 nan 8.360 nan 0.000 0.477 169 L N -1.077 120.135 121.223 -0.017 0.000 2.622 169 L HA 0.099 4.436 4.340 -0.004 0.000 0.233 169 L C 0.974 177.819 176.870 -0.041 0.000 1.156 169 L CA 1.141 55.937 54.840 -0.074 0.000 0.866 169 L CB -0.154 41.787 42.059 -0.195 0.000 0.980 169 L HN -0.062 nan 8.230 nan 0.000 0.448 170 N N 0.395 119.095 118.700 -0.001 0.000 2.236 170 N HA -0.061 4.676 4.740 -0.004 0.000 0.196 170 N C 1.506 177.023 175.510 0.012 0.000 1.114 170 N CA 0.590 53.651 53.050 0.019 0.000 0.859 170 N CB 0.283 38.794 38.487 0.040 0.000 0.982 170 N HN 0.636 nan 8.380 nan 0.000 0.493 171 E N 1.781 121.984 120.200 0.004 0.000 2.147 171 E HA -0.201 4.146 4.350 -0.004 0.000 0.199 171 E C 0.287 176.886 176.600 -0.001 0.000 1.005 171 E CA 1.457 57.858 56.400 0.002 0.000 0.810 171 E CB -0.073 29.626 29.700 -0.003 0.000 0.736 171 E HN 0.228 nan 8.360 nan 0.000 0.460 172 A N -0.603 122.212 122.820 -0.008 0.000 2.739 172 A HA -0.190 4.127 4.320 -0.004 0.000 0.296 172 A C -0.055 177.517 177.584 -0.019 0.000 1.488 172 A CA 0.580 52.609 52.037 -0.012 0.000 0.746 172 A CB -2.136 16.868 19.000 0.007 0.000 1.047 172 A HN 0.288 nan 8.150 nan 0.000 0.477 173 L N 1.875 123.083 121.223 -0.026 0.000 2.462 173 L HA 0.360 4.698 4.340 -0.004 0.000 0.272 173 L C -1.278 175.568 176.870 -0.040 0.000 1.166 173 L CA -1.111 53.712 54.840 -0.027 0.000 0.880 173 L CB 0.173 42.216 42.059 -0.026 0.000 1.142 173 L HN 0.404 nan 8.230 nan 0.000 0.473 174 P HA 0.104 nan 4.420 nan 0.000 0.265 174 P C 0.695 177.960 177.300 -0.058 0.000 1.193 174 P CA 0.639 63.708 63.100 -0.051 0.000 0.765 174 P CB 0.693 32.370 31.700 -0.038 0.000 0.823 175 G N 1.797 110.549 108.800 -0.079 0.000 2.184 175 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.264 175 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.264 175 G C 0.042 174.899 174.900 -0.073 0.000 0.975 175 G CA 0.288 45.341 45.100 -0.078 0.000 0.642 175 G HN 0.677 nan 8.290 nan 0.000 0.536 176 D N 0.324 120.681 120.400 -0.071 0.000 2.280 176 D HA 0.687 5.325 4.640 -0.004 0.000 0.243 176 D C 1.161 177.416 176.300 -0.076 0.000 1.129 176 D CA 0.404 54.366 54.000 -0.063 0.000 0.848 176 D CB 0.912 41.681 40.800 -0.052 0.000 1.107 176 D HN 0.375 nan 8.370 nan 0.000 0.471 177 A N 4.875 127.653 122.820 -0.070 0.000 2.238 177 A HA 0.054 4.372 4.320 -0.004 0.000 0.208 177 A C 1.233 178.776 177.584 -0.068 0.000 1.177 177 A CA 0.078 52.071 52.037 -0.074 0.000 0.804 177 A CB -0.070 18.892 19.000 -0.063 0.000 0.823 177 A HN 0.509 nan 8.150 nan 0.000 0.482 178 R N 1.109 121.572 120.500 -0.062 0.000 2.623 178 R HA 0.099 4.436 4.340 -0.004 0.000 0.271 178 R C -0.450 175.802 176.300 -0.081 0.000 1.043 178 R CA 0.298 56.359 56.100 -0.064 0.000 1.083 178 R CB 0.077 30.345 30.300 -0.054 0.000 0.974 178 R HN 0.378 nan 8.270 nan 0.000 0.436 179 D N 0.631 120.972 120.400 -0.098 0.000 2.708 179 D HA -0.175 4.463 4.640 -0.004 0.000 0.236 179 D C 0.083 176.323 176.300 -0.101 0.000 1.146 179 D CA 1.728 55.651 54.000 -0.128 0.000 0.662 179 D CB -0.877 39.833 40.800 -0.149 0.000 1.059 179 D HN 0.732 nan 8.370 nan 0.000 0.428 180 T N -4.217 110.287 114.554 -0.084 0.000 2.883 180 T HA 0.761 5.108 4.350 -0.004 0.000 0.284 180 T C 0.167 174.833 174.700 -0.057 0.000 1.041 180 T CA -0.314 61.735 62.100 -0.086 0.000 1.007 180 T CB 3.509 72.320 68.868 -0.095 0.000 1.220 180 T HN 0.055 nan 8.240 nan 0.000 0.552 181 T N -0.450 114.067 114.554 -0.062 0.000 2.665 181 T HA 0.694 5.041 4.350 -0.004 0.000 0.303 181 T C -1.507 173.216 174.700 0.039 0.000 1.334 181 T CA -0.109 61.991 62.100 -0.000 0.000 1.011 181 T CB 1.233 70.121 68.868 0.034 0.000 1.573 181 T HN 1.337 nan 8.240 nan 0.000 0.492 182 T N 0.034 114.651 114.554 0.106 0.000 2.906 182 T HA 0.634 4.981 4.350 -0.004 0.000 0.295 182 T C -2.128 172.704 174.700 0.221 0.000 1.061 182 T CA -1.617 60.596 62.100 0.187 0.000 1.000 182 T CB 1.865 70.807 68.868 0.123 0.000 1.103 182 T HN 0.357 nan 8.240 nan 0.000 0.486 183 P HA -0.149 nan 4.420 nan 0.000 0.216 183 P C 1.630 179.000 177.300 0.116 0.000 1.153 183 P CA 1.762 64.977 63.100 0.190 0.000 0.858 183 P CB -0.344 31.408 31.700 0.087 0.000 0.789 184 A N -0.309 122.565 122.820 0.091 0.000 1.933 184 A HA -0.149 4.169 4.320 -0.004 0.000 0.218 184 A C 2.607 180.227 177.584 0.061 0.000 1.175 184 A CA 2.161 54.234 52.037 0.060 0.000 0.628 184 A CB -1.522 17.505 19.000 0.046 0.000 0.814 184 A HN 0.184 nan 8.150 nan 0.000 0.444 185 S N -1.312 114.432 115.700 0.074 0.000 2.345 185 S HA -0.124 4.344 4.470 -0.004 0.000 0.219 185 S C 2.032 176.679 174.600 0.078 0.000 1.031 185 S CA 1.727 59.965 58.200 0.062 0.000 0.984 185 S CB -0.293 62.943 63.200 0.059 0.000 0.874 185 S HN 0.558 nan 8.310 nan 0.000 0.451 186 M N 2.307 121.979 119.600 0.120 0.000 2.108 186 M HA -0.027 4.450 4.480 -0.004 0.000 0.261 186 M C 1.866 178.224 176.300 0.096 0.000 1.066 186 M CA 1.678 57.060 55.300 0.137 0.000 1.107 186 M CB -0.992 31.748 32.600 0.233 0.000 1.356 186 M HN 0.249 nan 8.290 nan 0.000 0.406 187 A N -0.383 122.485 122.820 0.079 0.000 1.877 187 A HA 0.057 4.374 4.320 -0.004 0.000 0.216 187 A C 2.392 180.004 177.584 0.045 0.000 1.186 187 A CA 2.240 54.309 52.037 0.053 0.000 0.620 187 A CB -1.501 17.524 19.000 0.041 0.000 0.822 187 A HN 0.651 nan 8.150 nan 0.000 0.443 188 A N -1.463 121.380 122.820 0.039 0.000 1.933 188 A HA -0.077 4.241 4.320 -0.004 0.000 0.218 188 A C 2.303 179.902 177.584 0.024 0.000 1.175 188 A CA 2.287 54.339 52.037 0.026 0.000 0.628 188 A CB -1.147 17.865 19.000 0.019 0.000 0.814 188 A HN 0.420 nan 8.150 nan 0.000 0.444 189 T N 0.016 114.590 114.554 0.033 0.000 2.812 189 T HA -0.032 4.315 4.350 -0.004 0.000 0.264 189 T C 1.807 176.538 174.700 0.051 0.000 1.042 189 T CA 0.997 63.115 62.100 0.029 0.000 1.140 189 T CB -0.217 68.676 68.868 0.042 0.000 0.870 189 T HN 0.210 nan 8.240 nan 0.000 0.445 190 L N 1.298 122.560 121.223 0.065 0.000 2.046 190 L HA -0.020 4.318 4.340 -0.004 0.000 0.208 190 L C 2.585 179.491 176.870 0.061 0.000 1.077 190 L CA 1.757 56.642 54.840 0.075 0.000 0.747 190 L CB -0.878 41.226 42.059 0.074 0.000 0.896 190 L HN 0.215 nan 8.230 nan 0.000 0.432 191 R N 0.039 120.566 120.500 0.046 0.000 2.073 191 R HA -0.165 4.173 4.340 -0.004 0.000 0.234 191 R C 2.316 178.633 176.300 0.029 0.000 1.134 191 R CA 1.416 57.537 56.100 0.034 0.000 0.952 191 R CB -0.062 30.253 30.300 0.025 0.000 0.850 191 R HN 0.202 nan 8.270 nan 0.000 0.433 192 K N -0.182 120.232 120.400 0.024 0.000 2.063 192 K HA -0.154 4.163 4.320 -0.004 0.000 0.208 192 K C 1.868 178.488 176.600 0.034 0.000 1.048 192 K CA 1.260 57.556 56.287 0.016 0.000 0.928 192 K CB -0.142 32.356 32.500 -0.002 0.000 0.713 192 K HN 0.127 nan 8.250 nan 0.000 0.442 193 L N 0.525 121.782 121.223 0.057 0.000 2.156 193 L HA -0.058 4.280 4.340 -0.004 0.000 0.208 193 L C 1.800 178.712 176.870 0.070 0.000 1.095 193 L CA 1.447 56.340 54.840 0.089 0.000 0.770 193 L CB -0.144 41.988 42.059 0.122 0.000 0.914 193 L HN 0.132 nan 8.230 nan 0.000 0.439 194 L N -1.775 119.482 121.223 0.056 0.000 2.607 194 L HA 0.061 4.399 4.340 -0.004 0.000 0.228 194 L C 1.510 178.394 176.870 0.023 0.000 1.123 194 L CA 0.926 55.791 54.840 0.042 0.000 0.890 194 L CB -0.179 41.910 42.059 0.050 0.000 1.103 194 L HN 0.428 nan 8.230 nan 0.000 0.468 195 T N -7.125 107.441 114.554 0.021 0.000 3.029 195 T HA 0.099 4.446 4.350 -0.004 0.000 0.256 195 T C 0.874 175.579 174.700 0.009 0.000 0.914 195 T CA -0.087 62.019 62.100 0.009 0.000 0.880 195 T CB 0.284 69.155 68.868 0.005 0.000 1.246 195 T HN -0.044 nan 8.240 nan 0.000 0.523 196 S N 0.959 116.667 115.700 0.014 0.000 2.596 196 S HA 0.280 4.748 4.470 -0.004 0.000 0.260 196 S C 0.913 175.521 174.600 0.015 0.000 1.336 196 S CA -0.288 57.919 58.200 0.012 0.000 0.993 196 S CB 1.006 64.213 63.200 0.012 0.000 0.923 196 S HN 0.332 nan 8.310 nan 0.000 0.567 197 Q N 0.799 120.607 119.800 0.013 0.000 2.403 197 Q HA 0.159 4.497 4.340 -0.004 0.000 0.203 197 Q C 1.712 177.727 176.000 0.025 0.000 0.932 197 Q CA 0.397 56.208 55.803 0.015 0.000 0.945 197 Q CB -0.218 28.526 28.738 0.010 0.000 1.045 197 Q HN 0.612 nan 8.270 nan 0.000 0.511 198 R N -0.676 119.843 120.500 0.032 0.000 2.139 198 R HA -0.080 4.257 4.340 -0.004 0.000 0.243 198 R C -0.283 176.060 176.300 0.072 0.000 1.145 198 R CA 0.973 57.104 56.100 0.052 0.000 0.976 198 R CB -0.127 30.204 30.300 0.050 0.000 0.866 198 R HN 0.157 nan 8.270 nan 0.000 0.449 199 L N 0.916 122.175 121.223 0.061 0.000 2.329 199 L HA 0.365 4.703 4.340 -0.004 0.000 0.279 199 L C -0.393 176.494 176.870 0.028 0.000 1.014 199 L CA -0.325 54.549 54.840 0.057 0.000 0.814 199 L CB 1.715 43.813 42.059 0.064 0.000 1.257 199 L HN 0.304 nan 8.230 nan 0.000 0.424 200 S N 2.827 118.538 115.700 0.018 0.000 2.589 200 S HA 0.332 4.800 4.470 -0.004 0.000 0.265 200 S C 1.373 175.968 174.600 -0.009 0.000 1.342 200 S CA 0.050 58.253 58.200 0.004 0.000 1.005 200 S CB 0.934 64.135 63.200 0.001 0.000 0.909 200 S HN 0.846 nan 8.310 nan 0.000 0.555 201 A N 2.049 124.861 122.820 -0.013 0.000 1.873 201 A HA -0.158 4.160 4.320 -0.004 0.000 0.218 201 A C 2.358 179.918 177.584 -0.039 0.000 1.193 201 A CA 1.837 53.861 52.037 -0.022 0.000 0.629 201 A CB -1.003 17.985 19.000 -0.020 0.000 0.826 201 A HN 0.941 nan 8.150 nan 0.000 0.447 202 R N -0.615 119.859 120.500 -0.043 0.000 2.091 202 R HA -0.113 4.225 4.340 -0.004 0.000 0.238 202 R C 2.528 178.768 176.300 -0.100 0.000 1.136 202 R CA 1.678 57.737 56.100 -0.068 0.000 0.959 202 R CB -0.317 29.950 30.300 -0.056 0.000 0.856 202 R HN 0.529 nan 8.270 nan 0.000 0.437 203 S N 0.492 116.146 115.700 -0.078 0.000 2.356 203 S HA -0.179 4.289 4.470 -0.004 0.000 0.223 203 S C 1.809 176.346 174.600 -0.105 0.000 1.032 203 S CA 1.229 59.372 58.200 -0.094 0.000 1.005 203 S CB -0.119 63.062 63.200 -0.032 0.000 0.867 203 S HN 0.419 nan 8.310 nan 0.000 0.449 204 Q N 0.203 119.969 119.800 -0.057 0.000 2.124 204 Q HA -0.052 4.285 4.340 -0.004 0.000 0.202 204 Q C 2.431 178.388 176.000 -0.072 0.000 0.977 204 Q CA 1.002 56.782 55.803 -0.038 0.000 0.850 204 Q CB -0.096 28.632 28.738 -0.018 0.000 0.901 204 Q HN 0.392 nan 8.270 nan 0.000 0.429 205 R N 0.034 120.477 120.500 -0.094 0.000 2.092 205 R HA -0.159 4.178 4.340 -0.004 0.000 0.231 205 R C 2.246 178.429 176.300 -0.196 0.000 1.119 205 R CA 1.316 57.352 56.100 -0.107 0.000 0.970 205 R CB -0.053 30.190 30.300 -0.096 0.000 0.864 205 R HN 0.192 nan 8.270 nan 0.000 0.440 206 Q N 1.073 120.688 119.800 -0.307 0.000 2.049 206 Q HA -0.123 4.214 4.340 -0.004 0.000 0.198 206 Q C 1.945 177.483 176.000 -0.769 0.000 0.971 206 Q CA 1.223 56.654 55.803 -0.620 0.000 0.833 206 Q CB -0.339 27.983 28.738 -0.695 0.000 0.896 206 Q HN 0.195 nan 8.270 nan 0.000 0.434 207 L N -0.108 120.845 121.223 -0.451 0.000 2.042 207 L HA -0.138 4.200 4.340 -0.004 0.000 0.210 207 L C 2.036 178.933 176.870 0.045 0.000 1.076 207 L CA 1.637 56.440 54.840 -0.061 0.000 0.749 207 L CB -0.874 41.222 42.059 0.061 0.000 0.893 207 L HN 0.408 nan 8.230 nan 0.000 0.432 208 L N -0.487 120.731 121.223 -0.008 0.000 2.046 208 L HA -0.213 4.125 4.340 -0.004 0.000 0.208 208 L C 2.581 179.484 176.870 0.056 0.000 1.077 208 L CA 1.943 56.820 54.840 0.061 0.000 0.747 208 L CB -1.266 40.821 42.059 0.047 0.000 0.896 208 L HN 0.516 nan 8.230 nan 0.000 0.432 209 Q N -0.955 118.818 119.800 -0.044 0.000 2.124 209 Q HA -0.231 4.107 4.340 -0.004 0.000 0.202 209 Q C 2.034 178.079 176.000 0.076 0.000 0.977 209 Q CA 1.765 57.547 55.803 -0.035 0.000 0.850 209 Q CB -0.415 28.229 28.738 -0.156 0.000 0.901 209 Q HN 0.440 nan 8.270 nan 0.000 0.429 210 W N -0.097 121.208 121.300 0.007 0.000 2.363 210 W HA -0.089 4.573 4.660 0.003 0.000 0.296 210 W C 2.090 178.605 176.519 -0.006 0.000 1.212 210 W CA 0.922 58.264 57.345 -0.005 0.000 1.260 210 W CB -0.808 28.646 29.460 -0.011 0.000 1.131 210 W HN 0.309 nan 8.180 nan 0.000 0.530 211 M N -0.356 119.393 119.600 0.247 0.000 2.132 211 M HA -0.156 4.322 4.480 -0.004 0.000 0.263 211 M C 2.093 178.435 176.300 0.070 0.000 1.065 211 M CA 1.700 57.082 55.300 0.137 0.000 1.122 211 M CB -0.835 31.848 32.600 0.140 0.000 1.365 211 M HN -0.146 nan 8.290 nan 0.000 0.411 212 V N -1.275 118.669 119.914 0.050 0.000 3.141 212 V HA -0.134 3.984 4.120 -0.004 0.000 0.265 212 V C 0.530 176.615 176.094 -0.015 0.000 1.126 212 V CA 1.768 64.043 62.300 -0.042 0.000 1.141 212 V CB -0.529 31.250 31.823 -0.073 0.000 0.743 212 V HN 0.278 nan 8.190 nan 0.000 0.492 213 D N 0.728 121.154 120.400 0.043 0.000 2.342 213 D HA 0.150 4.788 4.640 -0.004 0.000 0.221 213 D C 0.292 176.618 176.300 0.044 0.000 1.101 213 D CA 0.156 54.185 54.000 0.049 0.000 0.837 213 D CB -0.205 40.655 40.800 0.100 0.000 0.938 213 D HN 0.699 nan 8.370 nan 0.000 0.508 214 D N 0.161 120.580 120.400 0.032 0.000 2.434 214 D HA -0.015 4.622 4.640 -0.004 0.000 0.252 214 D C 0.864 177.172 176.300 0.013 0.000 1.185 214 D CA 0.202 54.215 54.000 0.021 0.000 0.886 214 D CB 0.653 41.461 40.800 0.014 0.000 1.148 214 D HN -0.160 nan 8.370 nan 0.000 0.483 215 R N 2.621 123.132 120.500 0.019 0.000 2.359 215 R HA 0.168 4.506 4.340 -0.004 0.000 0.231 215 R C 1.141 177.454 176.300 0.022 0.000 0.913 215 R CA -0.069 56.042 56.100 0.018 0.000 1.075 215 R CB 0.396 30.711 30.300 0.024 0.000 1.087 215 R HN 0.364 nan 8.270 nan 0.000 0.515 216 V N -1.231 118.696 119.914 0.021 0.000 2.436 216 V HA 0.113 4.231 4.120 -0.004 0.000 0.240 216 V C 1.528 177.627 176.094 0.008 0.000 1.040 216 V CA 1.860 64.174 62.300 0.022 0.000 1.052 216 V CB 0.682 32.521 31.823 0.027 0.000 0.707 216 V HN 0.360 nan 8.190 nan 0.000 0.469 217 A N -0.837 121.984 122.820 0.002 0.000 2.340 217 A HA 0.430 4.748 4.320 -0.004 0.000 0.213 217 A C 2.001 179.577 177.584 -0.013 0.000 1.299 217 A CA 0.903 52.937 52.037 -0.006 0.000 0.994 217 A CB -0.299 18.697 19.000 -0.007 0.000 1.132 217 A HN 0.419 nan 8.150 nan 0.000 0.519 218 G N 2.039 110.830 108.800 -0.014 0.000 2.586 218 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.218 218 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.218 218 G C 0.071 174.952 174.900 -0.032 0.000 1.216 218 G CA 1.679 46.761 45.100 -0.029 0.000 0.786 218 G HN 0.472 nan 8.290 nan 0.000 0.583 219 P HA -0.045 nan 4.420 nan 0.000 0.218 219 P C 2.089 179.377 177.300 -0.020 0.000 1.149 219 P CA 0.767 63.854 63.100 -0.021 0.000 0.817 219 P CB -0.079 31.614 31.700 -0.012 0.000 0.785 220 L N -0.458 120.754 121.223 -0.017 0.000 2.056 220 L HA -0.056 4.281 4.340 -0.004 0.000 0.207 220 L C 2.481 179.336 176.870 -0.025 0.000 1.078 220 L CA 1.585 56.414 54.840 -0.018 0.000 0.749 220 L CB -1.244 40.806 42.059 -0.014 0.000 0.901 220 L HN -0.202 nan 8.230 nan 0.000 0.433 221 I N -0.883 119.670 120.570 -0.028 0.000 2.202 221 I HA -0.240 3.928 4.170 -0.004 0.000 0.242 221 I C 2.637 178.731 176.117 -0.039 0.000 1.091 221 I CA 0.969 62.248 61.300 -0.035 0.000 1.368 221 I CB -0.290 37.690 38.000 -0.033 0.000 1.058 221 I HN 0.205 nan 8.210 nan 0.000 0.410 222 R N 0.139 120.617 120.500 -0.036 0.000 2.127 222 R HA -0.194 4.143 4.340 -0.004 0.000 0.238 222 R C 2.509 178.793 176.300 -0.026 0.000 1.134 222 R CA 1.693 57.774 56.100 -0.032 0.000 0.975 222 R CB -0.403 29.875 30.300 -0.037 0.000 0.865 222 R HN 0.344 nan 8.270 nan 0.000 0.447 223 S N 0.394 116.078 115.700 -0.026 0.000 2.399 223 S HA -0.089 4.378 4.470 -0.004 0.000 0.231 223 S C 1.781 176.364 174.600 -0.028 0.000 1.022 223 S CA 1.447 59.633 58.200 -0.022 0.000 0.983 223 S CB 0.034 63.222 63.200 -0.020 0.000 0.803 223 S HN 0.285 nan 8.310 nan 0.000 0.480 224 V N -1.060 118.830 119.914 -0.039 0.000 3.528 224 V HA 0.509 4.627 4.120 -0.004 0.000 0.294 224 V C 0.460 176.506 176.094 -0.079 0.000 1.404 224 V CA -0.442 61.827 62.300 -0.052 0.000 1.065 224 V CB -0.497 31.294 31.823 -0.053 0.000 0.904 224 V HN 0.308 nan 8.190 nan 0.000 0.435 225 L N 2.891 124.069 121.223 -0.075 0.000 2.395 225 L HA 0.451 4.789 4.340 -0.004 0.000 0.269 225 L C -1.694 175.127 176.870 -0.082 0.000 1.133 225 L CA -1.565 53.204 54.840 -0.119 0.000 0.812 225 L CB 1.453 43.479 42.059 -0.054 0.000 1.125 225 L HN 0.185 nan 8.230 nan 0.000 0.452 226 P HA 0.121 nan 4.420 nan 0.000 0.272 226 P C -0.786 176.612 177.300 0.162 0.000 1.223 226 P CA -0.506 62.583 63.100 -0.017 0.000 0.784 226 P CB 0.706 32.360 31.700 -0.076 0.000 0.923 227 A N 1.134 124.035 122.820 0.135 0.000 2.483 227 A HA 0.427 4.745 4.320 -0.004 0.000 0.238 227 A C 1.419 179.103 177.584 0.167 0.000 1.070 227 A CA 0.668 52.779 52.037 0.124 0.000 0.770 227 A CB -1.274 17.763 19.000 0.063 0.000 1.008 227 A HN 0.960 nan 8.150 nan 0.000 0.497 228 G N -0.359 108.490 108.800 0.082 0.000 2.157 228 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.248 228 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.248 228 G C -0.252 174.541 174.900 -0.177 0.000 0.979 228 G CA 0.331 45.398 45.100 -0.055 0.000 0.650 228 G HN 0.777 nan 8.290 nan 0.000 0.529 229 W N 0.378 121.642 121.300 -0.060 0.000 2.329 229 W HA 0.691 5.349 4.660 -0.004 0.000 0.312 229 W C 0.384 176.907 176.519 0.006 0.000 1.054 229 W CA -1.390 55.914 57.345 -0.069 0.000 1.245 229 W CB 0.614 30.009 29.460 -0.109 0.000 1.255 229 W HN 0.169 nan 8.180 nan 0.000 0.436 230 F N 5.903 125.869 119.950 0.027 0.000 2.429 230 F HA 0.542 5.065 4.527 -0.006 0.000 0.348 230 F C -0.559 175.293 175.800 0.086 0.000 1.109 230 F CA -0.535 57.484 58.000 0.031 0.000 1.232 230 F CB 0.411 39.395 39.000 -0.027 0.000 1.157 230 F HN 0.182 nan 8.300 nan 0.000 0.564 231 I N 4.757 124.944 120.570 -0.639 0.000 2.644 231 I HA 0.702 4.869 4.170 -0.004 0.000 0.291 231 I C -1.746 174.061 176.117 -0.517 0.000 1.180 231 I CA -0.437 60.668 61.300 -0.325 0.000 1.040 231 I CB 1.692 39.631 38.000 -0.102 0.000 1.255 231 I HN 0.807 nan 8.210 nan 0.000 0.422 232 A N 4.964 127.669 122.820 -0.192 0.000 2.455 232 A HA 0.876 5.194 4.320 -0.004 0.000 0.300 232 A C -1.522 176.082 177.584 0.034 0.000 1.040 232 A CA -0.080 51.914 52.037 -0.072 0.000 0.697 232 A CB 1.250 20.308 19.000 0.096 0.000 1.265 232 A HN 0.889 nan 8.150 nan 0.000 0.407 233 D N 0.109 120.524 120.400 0.025 0.000 2.713 233 D HA 0.679 5.316 4.640 -0.004 0.000 0.306 233 D C -1.089 175.228 176.300 0.028 0.000 1.299 233 D CA -0.591 53.428 54.000 0.033 0.000 0.823 233 D CB 0.977 41.785 40.800 0.012 0.000 1.353 233 D HN 0.379 nan 8.370 nan 0.000 0.447 234 K N 0.276 120.688 120.400 0.020 0.000 2.656 234 K HA 0.489 4.807 4.320 -0.004 0.000 0.253 234 K C -1.251 175.356 176.600 0.011 0.000 1.002 234 K CA -0.241 56.054 56.287 0.013 0.000 0.880 234 K CB 1.257 33.766 32.500 0.015 0.000 1.232 234 K HN 0.725 nan 8.250 nan 0.000 0.456 235 T N -0.215 114.346 114.554 0.012 0.000 2.893 235 T HA 0.934 5.282 4.350 -0.004 0.000 0.279 235 T C 0.327 175.057 174.700 0.050 0.000 0.991 235 T CA -0.511 61.600 62.100 0.019 0.000 0.950 235 T CB 1.661 70.533 68.868 0.008 0.000 1.223 235 T HN 0.589 nan 8.240 nan 0.000 0.585 236 G N -1.297 107.546 108.800 0.071 0.000 2.677 236 G HA2 0.744 4.701 3.960 -0.004 0.000 0.291 236 G HA3 0.744 4.701 3.960 -0.004 0.000 0.291 236 G C -1.761 173.192 174.900 0.089 0.000 1.435 236 G CA -0.592 44.569 45.100 0.101 0.000 0.826 236 G HN 1.238 nan 8.290 nan 0.000 0.491 237 A N -0.808 122.059 122.820 0.078 0.000 2.513 237 A HA 0.944 5.261 4.320 -0.004 0.000 0.296 237 A C -0.107 177.510 177.584 0.054 0.000 1.052 237 A CA 0.210 52.282 52.037 0.059 0.000 0.714 237 A CB 1.575 20.587 19.000 0.021 0.000 1.279 237 A HN 2.110 nan 8.150 nan 0.000 0.397 241 R N 0.243 120.756 120.500 0.021 0.000 3.516 241 R HA -0.236 4.101 4.340 -0.004 0.000 0.271 241 R C 0.566 176.888 176.300 0.037 0.000 1.098 241 R CA 0.897 57.011 56.100 0.024 0.000 0.732 241 R CB -1.945 28.366 30.300 0.017 0.000 1.152 241 R HN 0.998 nan 8.270 nan 0.000 0.455 242 G N -1.590 107.234 108.800 0.039 0.000 2.155 242 G HA2 -0.322 3.636 3.960 -0.004 0.000 0.257 242 G HA3 -0.322 3.636 3.960 -0.004 0.000 0.257 242 G C 0.302 175.245 174.900 0.071 0.000 0.983 242 G CA 0.322 45.451 45.100 0.049 0.000 0.676 242 G HN 0.896 nan 8.290 nan 0.000 0.528 243 A N -0.331 122.533 122.820 0.074 0.000 2.520 243 A HA 0.699 5.016 4.320 -0.004 0.000 0.245 243 A C 0.645 178.295 177.584 0.110 0.000 1.072 243 A CA 1.295 53.396 52.037 0.107 0.000 0.761 243 A CB 0.298 19.350 19.000 0.087 0.000 1.004 243 A HN 1.396 nan 8.150 nan 0.000 0.499 244 R N 1.410 121.997 120.500 0.145 0.000 2.566 244 R HA 0.585 4.922 4.340 -0.004 0.000 0.271 244 R C -0.428 175.974 176.300 0.171 0.000 1.071 244 R CA 0.445 56.619 56.100 0.124 0.000 0.915 244 R CB 1.674 32.022 30.300 0.079 0.000 1.228 244 R HN 1.230 nan 8.270 nan 0.000 0.449 245 G N 2.880 111.772 108.800 0.154 0.000 2.690 245 G HA2 0.668 4.626 3.960 -0.004 0.000 0.291 245 G HA3 0.668 4.626 3.960 -0.004 0.000 0.291 245 G C -1.785 173.088 174.900 -0.045 0.000 1.403 245 G CA -0.641 44.512 45.100 0.088 0.000 0.864 245 G HN 0.587 nan 8.290 nan 0.000 0.480 246 I N 0.311 120.756 120.570 -0.208 0.000 2.692 246 I HA 0.567 4.735 4.170 -0.004 0.000 0.293 246 I C -1.429 174.569 176.117 -0.199 0.000 1.200 246 I CA -0.919 60.299 61.300 -0.137 0.000 1.036 246 I CB 2.228 40.175 38.000 -0.088 0.000 1.258 246 I HN 0.319 nan 8.210 nan 0.000 0.421 247 V N 6.971 126.824 119.914 -0.102 0.000 2.444 247 V HA 0.874 4.991 4.120 -0.004 0.000 0.294 247 V C -0.081 176.013 176.094 0.001 0.000 1.022 247 V CA -0.224 62.037 62.300 -0.066 0.000 0.850 247 V CB 1.242 33.055 31.823 -0.017 0.000 0.992 247 V HN 0.821 nan 8.190 nan 0.000 0.426 248 A N 4.920 127.756 122.820 0.027 0.000 2.566 248 A HA 0.958 5.275 4.320 -0.004 0.000 0.292 248 A C -1.772 175.899 177.584 0.145 0.000 1.112 248 A CA -0.634 51.452 52.037 0.081 0.000 0.707 248 A CB 1.749 20.789 19.000 0.067 0.000 1.302 248 A HN 0.629 nan 8.150 nan 0.000 0.409 249 L N 1.135 122.491 121.223 0.221 0.000 2.298 249 L HA 0.700 5.037 4.340 -0.004 0.000 0.284 249 L C -0.661 176.484 176.870 0.458 0.000 1.013 249 L CA -0.122 54.914 54.840 0.326 0.000 0.824 249 L CB 1.221 43.550 42.059 0.450 0.000 1.221 249 L HN 0.731 nan 8.230 nan 0.000 0.418 250 L N 2.922 124.390 121.223 0.408 0.000 2.327 250 L HA 1.064 5.401 4.340 -0.004 0.000 0.258 250 L C -0.386 176.709 176.870 0.375 0.000 1.024 250 L CA -0.072 55.046 54.840 0.462 0.000 0.825 250 L CB 2.463 44.788 42.059 0.444 0.000 1.386 250 L HN 0.547 nan 8.230 nan 0.000 0.417 251 G N 1.794 110.691 108.800 0.162 0.000 2.384 251 G HA2 0.400 4.357 3.960 -0.004 0.000 0.300 251 G HA3 0.400 4.357 3.960 -0.004 0.000 0.300 251 G C -3.409 170.944 174.900 -0.912 0.000 1.582 251 G CA -0.592 44.292 45.100 -0.360 0.000 0.875 251 G HN 0.483 nan 8.290 nan 0.000 0.628 255 N N 1.028 119.630 118.700 -0.164 0.000 2.678 255 N HA -0.214 4.524 4.740 -0.004 0.000 0.249 255 N C -0.487 175.033 175.510 0.017 0.000 1.119 255 N CA 1.321 54.374 53.050 0.005 0.000 0.718 255 N CB -0.408 38.082 38.487 0.004 0.000 1.060 255 N HN 0.633 nan 8.380 nan 0.000 0.552 256 K N -0.953 119.362 120.400 -0.142 0.000 2.378 256 K HA 0.645 4.962 4.320 -0.004 0.000 0.252 256 K C -0.731 175.540 176.600 -0.548 0.000 0.931 256 K CA -0.605 55.482 56.287 -0.333 0.000 0.794 256 K CB 2.043 34.411 32.500 -0.221 0.000 1.181 256 K HN -0.031 nan 8.250 nan 0.000 0.425 257 A N 2.926 125.108 122.820 -1.063 0.000 2.444 257 A HA 0.062 4.380 4.320 -0.004 0.000 0.287 257 A C 0.668 178.098 177.584 -0.257 0.000 1.195 257 A CA -0.186 51.369 52.037 -0.803 0.000 0.858 257 A CB -0.050 18.344 19.000 -1.010 0.000 1.117 257 A HN 1.016 nan 8.150 nan 0.000 0.521 258 E N 2.139 122.321 120.200 -0.031 0.000 2.244 258 E HA 0.089 4.437 4.350 -0.004 0.000 0.196 258 E C 0.544 177.239 176.600 0.159 0.000 0.939 258 E CA 0.365 56.823 56.400 0.097 0.000 0.884 258 E CB 0.325 30.188 29.700 0.271 0.000 0.850 258 E HN 0.751 nan 8.360 nan 0.000 0.481 259 R N 0.096 120.751 120.500 0.257 0.000 2.837 259 R HA 0.510 4.847 4.340 -0.004 0.000 0.271 259 R C -1.003 175.400 176.300 0.172 0.000 0.993 259 R CA -0.707 55.504 56.100 0.184 0.000 0.931 259 R CB 2.006 32.435 30.300 0.214 0.000 1.206 259 R HN -0.024 nan 8.270 nan 0.000 0.474 260 I N 2.218 122.851 120.570 0.104 0.000 2.321 260 I HA 0.293 4.460 4.170 -0.004 0.000 0.291 260 I C -0.693 175.468 176.117 0.073 0.000 0.998 260 I CA -0.726 60.629 61.300 0.093 0.000 1.227 260 I CB 1.793 39.829 38.000 0.061 0.000 1.368 260 I HN 0.158 nan 8.210 nan 0.000 0.466 261 V N 7.664 127.624 119.914 0.077 0.000 2.448 261 V HA 0.410 4.527 4.120 -0.004 0.000 0.295 261 V C -0.271 175.807 176.094 -0.026 0.000 1.025 261 V CA -0.634 61.689 62.300 0.038 0.000 0.859 261 V CB 2.153 34.024 31.823 0.080 0.000 0.988 261 V HN 0.352 nan 8.190 nan 0.000 0.431 262 V N 6.864 126.733 119.914 -0.075 0.000 2.407 262 V HA 0.562 4.679 4.120 -0.004 0.000 0.291 262 V C -0.467 175.458 176.094 -0.282 0.000 1.018 262 V CA -0.305 61.871 62.300 -0.207 0.000 0.842 262 V CB 1.734 33.468 31.823 -0.148 0.000 0.996 262 V HN 0.713 nan 8.190 nan 0.000 0.426 263 I N 5.399 125.730 120.570 -0.398 0.000 2.466 263 I HA 0.536 4.704 4.170 -0.004 0.000 0.289 263 I C -1.288 174.543 176.117 -0.476 0.000 1.026 263 I CA -0.612 60.495 61.300 -0.321 0.000 1.078 263 I CB 1.992 39.893 38.000 -0.165 0.000 1.249 263 I HN 0.411 nan 8.210 nan 0.000 0.429 264 Y N 5.726 125.864 120.300 -0.270 0.000 2.485 264 Y HA 0.689 5.236 4.550 -0.005 0.000 0.345 264 Y C -0.735 175.045 175.900 -0.199 0.000 0.998 264 Y CA -0.962 56.971 58.100 -0.278 0.000 1.059 264 Y CB 2.021 40.129 38.460 -0.586 0.000 1.234 264 Y HN 0.316 nan 8.280 nan 0.000 0.461 265 L N 3.896 125.251 121.223 0.220 0.000 2.386 265 L HA 0.732 5.069 4.340 -0.004 0.000 0.271 265 L C -0.734 176.312 176.870 0.294 0.000 0.993 265 L CA -0.659 54.314 54.840 0.222 0.000 0.819 265 L CB 1.854 43.996 42.059 0.139 0.000 1.294 265 L HN 0.776 nan 8.230 nan 0.000 0.414 266 R N 1.321 122.001 120.500 0.299 0.000 2.680 266 R HA 0.483 4.820 4.340 -0.004 0.000 0.269 266 R C -1.521 174.854 176.300 0.126 0.000 1.026 266 R CA -0.672 55.552 56.100 0.206 0.000 0.889 266 R CB 1.513 31.950 30.300 0.230 0.000 1.241 266 R HN 0.516 nan 8.270 nan 0.000 0.463 267 D N 0.633 121.076 120.400 0.073 0.000 2.737 267 D HA -0.151 4.487 4.640 -0.004 0.000 0.238 267 D C -1.181 175.153 176.300 0.056 0.000 1.157 267 D CA 1.934 55.962 54.000 0.046 0.000 0.694 267 D CB -0.598 40.217 40.800 0.026 0.000 1.021 267 D HN 0.613 nan 8.370 nan 0.000 0.420 268 T N -0.397 114.191 114.554 0.058 0.000 2.921 268 T HA 0.496 4.843 4.350 -0.004 0.000 0.297 268 T C -2.150 172.573 174.700 0.039 0.000 1.013 268 T CA -1.583 60.549 62.100 0.052 0.000 0.990 268 T CB 2.007 70.914 68.868 0.066 0.000 1.023 268 T HN -0.235 nan 8.240 nan 0.000 0.447 269 P HA 0.296 nan 4.420 nan 0.000 0.249 269 P C 0.337 177.649 177.300 0.021 0.000 1.229 269 P CA -0.143 62.971 63.100 0.023 0.000 0.788 269 P CB -0.128 31.584 31.700 0.019 0.000 1.072 270 A N 1.054 123.888 122.820 0.024 0.000 2.448 270 A HA 0.352 4.669 4.320 -0.004 0.000 0.239 270 A C 0.928 178.522 177.584 0.017 0.000 1.080 270 A CA 0.025 52.074 52.037 0.020 0.000 0.779 270 A CB -0.238 18.776 19.000 0.023 0.000 1.026 270 A HN 0.325 nan 8.150 nan 0.000 0.499 271 S N 1.356 117.063 115.700 0.012 0.000 2.589 271 S HA 0.170 4.637 4.470 -0.004 0.000 0.265 271 S C 1.011 175.617 174.600 0.009 0.000 1.342 271 S CA 0.464 58.669 58.200 0.008 0.000 1.005 271 S CB 0.251 63.454 63.200 0.005 0.000 0.909 271 S HN 0.858 nan 8.310 nan 0.000 0.555 272 M N 2.035 121.639 119.600 0.006 0.000 2.159 272 M HA 0.056 4.533 4.480 -0.004 0.000 0.263 272 M C 2.046 178.347 176.300 0.002 0.000 1.063 272 M CA 2.034 57.337 55.300 0.005 0.000 1.110 272 M CB -1.312 31.287 32.600 -0.001 0.000 1.374 272 M HN 0.919 nan 8.290 nan 0.000 0.411 273 A N -0.433 122.387 122.820 -0.000 0.000 1.902 273 A HA -0.202 4.115 4.320 -0.004 0.000 0.217 273 A C 2.076 179.659 177.584 -0.002 0.000 1.181 273 A CA 2.105 54.140 52.037 -0.003 0.000 0.623 273 A CB -0.866 18.132 19.000 -0.003 0.000 0.818 273 A HN 0.650 nan 8.150 nan 0.000 0.443 274 E N -0.979 119.222 120.200 0.001 0.000 2.107 274 E HA -0.124 4.224 4.350 -0.004 0.000 0.191 274 E C 2.325 178.927 176.600 0.004 0.000 0.982 274 E CA 0.823 57.223 56.400 0.001 0.000 0.809 274 E CB -0.049 29.653 29.700 0.004 0.000 0.756 274 E HN 0.509 nan 8.360 nan 0.000 0.459 275 R N 0.509 121.015 120.500 0.009 0.000 2.081 275 R HA -0.082 4.255 4.340 -0.004 0.000 0.235 275 R C 1.984 178.288 176.300 0.006 0.000 1.131 275 R CA 1.340 57.450 56.100 0.015 0.000 0.960 275 R CB -0.034 30.280 30.300 0.023 0.000 0.856 275 R HN 0.077 nan 8.270 nan 0.000 0.436 276 N N 0.364 119.065 118.700 0.001 0.000 2.142 276 N HA -0.151 4.586 4.740 -0.004 0.000 0.186 276 N C 1.544 177.047 175.510 -0.012 0.000 1.023 276 N CA 1.215 54.261 53.050 -0.006 0.000 0.852 276 N CB -0.061 38.422 38.487 -0.007 0.000 0.998 276 N HN 0.300 nan 8.380 nan 0.000 0.424 277 Q N -0.164 119.629 119.800 -0.011 0.000 2.230 277 Q HA -0.028 4.309 4.340 -0.004 0.000 0.202 277 Q C 1.614 177.603 176.000 -0.017 0.000 0.963 277 Q CA 0.784 56.578 55.803 -0.015 0.000 0.866 277 Q CB 0.144 28.875 28.738 -0.013 0.000 0.931 277 Q HN 0.263 nan 8.270 nan 0.000 0.452 278 Q N 0.231 120.023 119.800 -0.013 0.000 2.083 278 Q HA -0.051 4.286 4.340 -0.004 0.000 0.198 278 Q C 1.962 177.949 176.000 -0.022 0.000 0.969 278 Q CA 1.103 56.896 55.803 -0.016 0.000 0.838 278 Q CB -0.021 28.714 28.738 -0.005 0.000 0.900 278 Q HN 0.453 nan 8.270 nan 0.000 0.436 279 I N 0.233 120.791 120.570 -0.019 0.000 2.315 279 I HA -0.215 3.952 4.170 -0.004 0.000 0.248 279 I C 2.090 178.189 176.117 -0.031 0.000 1.117 279 I CA 0.914 62.198 61.300 -0.026 0.000 1.404 279 I CB -0.296 37.690 38.000 -0.023 0.000 1.071 279 I HN 0.040 nan 8.210 nan 0.000 0.419 280 A N 0.784 123.585 122.820 -0.031 0.000 1.969 280 A HA -0.074 4.243 4.320 -0.004 0.000 0.218 280 A C 2.394 179.952 177.584 -0.043 0.000 1.169 280 A CA 1.664 53.677 52.037 -0.040 0.000 0.635 280 A CB -1.176 17.801 19.000 -0.038 0.000 0.810 280 A HN 0.453 nan 8.150 nan 0.000 0.445 281 G N 0.018 108.796 108.800 -0.036 0.000 2.408 281 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.217 281 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.217 281 G C 1.497 176.376 174.900 -0.035 0.000 1.150 281 G CA 1.061 46.140 45.100 -0.035 0.000 0.776 281 G HN 0.472 nan 8.290 nan 0.000 0.542 282 I N 1.203 121.750 120.570 -0.037 0.000 2.252 282 I HA -0.036 4.131 4.170 -0.004 0.000 0.245 282 I C 3.050 179.156 176.117 -0.017 0.000 1.102 282 I CA 0.891 62.169 61.300 -0.036 0.000 1.385 282 I CB -0.350 37.626 38.000 -0.040 0.000 1.064 282 I HN 0.235 nan 8.210 nan 0.000 0.414 283 G N 0.538 109.324 108.800 -0.024 0.000 2.422 283 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.218 283 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.218 283 G C 1.838 176.703 174.900 -0.059 0.000 1.146 283 G CA 0.818 45.901 45.100 -0.027 0.000 0.769 283 G HN 0.486 nan 8.290 nan 0.000 0.547 284 A N 0.965 123.747 122.820 -0.062 0.000 1.930 284 A HA 0.379 4.696 4.320 -0.004 0.000 0.217 284 A C 2.753 180.332 177.584 -0.009 0.000 1.175 284 A CA 1.971 53.964 52.037 -0.074 0.000 0.627 284 A CB -0.567 18.398 19.000 -0.057 0.000 0.815 284 A HN 0.686 nan 8.150 nan 0.000 0.443 285 A N -0.384 122.457 122.820 0.034 0.000 1.929 285 A HA 0.068 4.385 4.320 -0.004 0.000 0.216 285 A C 2.128 179.824 177.584 0.186 0.000 1.176 285 A CA 1.185 53.299 52.037 0.129 0.000 0.628 285 A CB -0.472 18.549 19.000 0.034 0.000 0.816 285 A HN 0.446 nan 8.150 nan 0.000 0.444 286 L N -0.669 120.628 121.223 0.124 0.000 2.046 286 L HA -0.162 4.175 4.340 -0.004 0.000 0.208 286 L C 2.459 179.549 176.870 0.367 0.000 1.077 286 L CA 1.378 56.346 54.840 0.212 0.000 0.747 286 L CB -0.411 41.768 42.059 0.200 0.000 0.896 286 L HN 0.395 nan 8.230 nan 0.000 0.432 287 I N -0.638 120.009 120.570 0.129 0.000 2.353 287 I HA -0.256 3.911 4.170 -0.004 0.000 0.248 287 I C 2.430 178.605 176.117 0.096 0.000 1.119 287 I CA 1.086 62.335 61.300 -0.085 0.000 1.417 287 I CB -0.110 37.538 38.000 -0.586 0.000 1.078 287 I HN 0.275 nan 8.210 nan 0.000 0.421 288 E N -0.154 120.077 120.200 0.052 0.000 2.152 288 E HA -0.148 4.199 4.350 -0.004 0.000 0.192 288 E C 0.817 177.323 176.600 -0.157 0.000 0.983 288 E CA 0.795 57.159 56.400 -0.060 0.000 0.818 288 E CB 0.210 29.865 29.700 -0.075 0.000 0.758 288 E HN 0.541 nan 8.360 nan 0.000 0.467 289 H N -1.154 118.001 119.070 0.143 0.000 2.481 289 H HA -0.010 4.544 4.556 -0.004 0.000 0.273 289 H C 0.676 176.114 175.328 0.185 0.000 1.145 289 H CA -0.419 55.706 56.048 0.127 0.000 0.964 289 H CB -0.165 29.631 29.762 0.057 0.000 1.722 289 H HN 0.395 nan 8.280 nan 0.000 0.573 290 W N 1.966 123.366 121.300 0.166 0.000 2.317 290 W HA -0.164 4.492 4.660 -0.005 0.000 0.318 290 W C 0.081 176.680 176.519 0.134 0.000 1.227 290 W CA 1.209 58.671 57.345 0.195 0.000 1.269 290 W CB 0.093 29.735 29.460 0.303 0.000 1.155 290 W HN 0.296 nan 8.180 nan 0.000 0.484 291 Q N 1.567 121.492 119.800 0.209 0.000 2.263 291 Q HA 0.055 4.393 4.340 -0.004 0.000 0.270 291 Q C -0.322 175.678 176.000 -0.000 0.000 1.104 291 Q CA 0.879 56.724 55.803 0.069 0.000 0.909 291 Q CB 0.598 29.416 28.738 0.132 0.000 1.214 291 Q HN -0.088 nan 8.270 nan 0.000 0.400 292 R N 0.000 120.452 120.500 -0.080 0.000 2.786 292 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 292 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 292 R CB 0.000 30.249 30.300 -0.085 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535