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 3kno_1_C DATA FIRST_RESID 18 DATA SEQUENCE KVYTIDEAAR XXXXXXTAKF DETVEVHAKL GIDPRRSDQN VRGTVSLPHG DATA SEQUENCE LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDGW MDFXXXXXXX DATA SEQUENCE XVMGAVGSKL GRILGPRGLX XNPKAGTVGF NIGEIIREIK AGRIEFRNDK DATA SEQUENCE TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT FLRSVYVTTT DATA SEQUENCE MGPSVRI 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.646 176.600 0.076 0.000 0.988 18 K CA 0.000 56.310 56.287 0.039 0.000 0.838 18 K CB 0.000 32.518 32.500 0.030 0.000 1.064 19 V N 0.427 120.400 119.914 0.099 0.000 0.620 19 V HA -0.443 3.677 4.120 -0.000 0.000 0.092 19 V C 0.352 176.612 176.094 0.277 0.000 1.598 19 V CA 2.898 65.298 62.300 0.167 0.000 3.316 19 V CB -2.175 29.783 31.823 0.226 0.000 0.589 19 V HN 1.213 nan 8.190 nan 0.000 0.601 20 Y N -1.820 118.482 120.300 0.004 0.000 2.376 20 Y HA 0.450 5.000 4.550 -0.000 0.000 0.282 20 Y C 0.411 176.313 175.900 0.004 0.000 1.634 20 Y CA 0.185 58.287 58.100 0.004 0.000 1.066 20 Y CB 0.157 38.620 38.460 0.005 0.000 4.038 20 Y HN 0.433 nan 8.280 nan 0.000 0.242 21 T N 1.672 115.729 114.554 -0.828 0.000 4.320 21 T HA 0.270 4.620 4.350 -0.000 0.000 0.221 21 T C 0.238 174.294 174.700 -1.074 0.000 0.896 21 T CA -0.193 61.452 62.100 -0.758 0.000 0.928 21 T CB -1.472 67.123 68.868 -0.455 0.000 1.369 21 T HN 0.415 nan 8.240 nan 0.000 0.836 22 I N 3.479 123.592 120.570 -0.761 0.000 2.992 22 I HA -0.030 4.140 4.170 -0.000 0.000 0.309 22 I C 0.973 176.968 176.117 -0.203 0.000 1.170 22 I CA 0.060 61.153 61.300 -0.345 0.000 1.862 22 I CB -0.762 37.206 38.000 -0.052 0.000 1.579 22 I HN 0.513 nan 8.210 nan 0.000 0.885 23 D N 4.157 124.438 120.400 -0.199 0.000 2.315 23 D HA -0.210 4.430 4.640 -0.000 0.000 0.211 23 D C 1.481 177.751 176.300 -0.050 0.000 0.977 23 D CA 0.967 54.902 54.000 -0.107 0.000 0.894 23 D CB 0.283 41.039 40.800 -0.074 0.000 0.910 23 D HN 0.466 nan 8.370 nan 0.000 0.490 24 E N 1.032 121.216 120.200 -0.025 0.000 2.301 24 E HA -0.215 4.135 4.350 -0.000 0.000 0.202 24 E C 1.894 178.489 176.600 -0.008 0.000 1.017 24 E CA 0.987 57.387 56.400 -0.000 0.000 0.831 24 E CB -0.353 29.358 29.700 0.018 0.000 0.742 24 E HN 0.344 nan 8.360 nan 0.000 0.491 25 A N 1.544 124.349 122.820 -0.024 0.000 1.829 25 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 25 A C 1.581 179.156 177.584 -0.015 0.000 1.207 25 A CA 1.134 53.158 52.037 -0.022 0.000 0.622 25 A CB -1.203 17.776 19.000 -0.035 0.000 0.846 25 A HN 0.361 nan 8.150 nan 0.000 0.447 26 A N 0.395 123.203 122.820 -0.020 0.000 1.974 26 A HA 0.122 4.442 4.320 -0.000 0.000 0.334 26 A C 0.669 178.255 177.584 0.004 0.000 0.961 26 A CA 1.659 53.690 52.037 -0.009 0.000 1.475 26 A CB -1.187 17.809 19.000 -0.008 0.000 0.658 26 A HN 1.078 nan 8.150 nan 0.000 0.271 35 A N 1.150 123.983 122.820 0.022 0.000 3.963 35 A HA 0.692 5.012 4.320 -0.000 0.000 0.283 35 A C -1.485 176.126 177.584 0.045 0.000 1.085 35 A CA -0.129 51.924 52.037 0.026 0.000 0.591 35 A CB 0.194 19.207 19.000 0.022 0.000 1.632 35 A HN 0.548 nan 8.150 nan 0.000 0.761 36 K N 0.205 120.637 120.400 0.055 0.000 2.380 36 K HA 0.426 4.746 4.320 -0.000 0.000 0.267 36 K C -0.167 176.535 176.600 0.170 0.000 0.990 36 K CA 0.181 56.522 56.287 0.089 0.000 0.946 36 K CB -0.166 32.383 32.500 0.082 0.000 0.937 36 K HN 1.116 nan 8.250 nan 0.000 0.491 37 F N 2.195 122.144 119.950 -0.002 0.000 1.846 37 F HA -0.268 4.259 4.527 -0.000 0.000 0.449 37 F C -0.099 175.696 175.800 -0.008 0.000 0.817 37 F CA 0.030 58.029 58.000 -0.002 0.000 0.937 37 F CB 0.274 39.275 39.000 0.002 0.000 0.747 37 F HN 0.758 nan 8.300 nan 0.000 0.542 38 D N 6.090 126.732 120.400 0.404 0.000 2.489 38 D HA -0.112 4.528 4.640 -0.000 0.000 0.264 38 D C 1.057 177.326 176.300 -0.052 0.000 1.294 38 D CA 0.774 54.852 54.000 0.130 0.000 0.938 38 D CB -0.073 40.796 40.800 0.116 0.000 0.985 38 D HN 0.712 nan 8.370 nan 0.000 0.492 39 E N -0.370 119.681 120.200 -0.249 0.000 2.476 39 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 39 E C 0.734 177.211 176.600 -0.204 0.000 1.064 39 E CA 0.149 56.302 56.400 -0.412 0.000 0.866 39 E CB 0.339 29.577 29.700 -0.770 0.000 0.952 39 E HN -0.045 nan 8.360 nan 0.000 0.492 40 T N 1.020 115.507 114.554 -0.112 0.000 3.278 40 T HA 0.228 4.578 4.350 -0.000 0.000 0.246 40 T C -0.567 174.101 174.700 -0.055 0.000 1.281 40 T CA -0.529 61.530 62.100 -0.069 0.000 1.281 40 T CB -0.272 68.572 68.868 -0.040 0.000 1.064 40 T HN -0.005 nan 8.240 nan 0.000 0.628 41 V N 0.451 120.327 119.914 -0.063 0.000 2.380 41 V HA 0.659 4.779 4.120 -0.000 0.000 0.286 41 V C -0.225 175.849 176.094 -0.033 0.000 1.015 41 V CA -1.113 61.158 62.300 -0.050 0.000 0.834 41 V CB 1.174 32.964 31.823 -0.055 0.000 1.009 41 V HN 0.439 nan 8.190 nan 0.000 0.428 42 E N 2.764 122.959 120.200 -0.009 0.000 2.359 42 E HA 0.540 4.890 4.350 -0.000 0.000 0.255 42 E C 0.223 176.867 176.600 0.072 0.000 1.191 42 E CA -0.584 55.854 56.400 0.063 0.000 0.952 42 E CB 2.165 31.959 29.700 0.156 0.000 1.152 42 E HN 0.492 nan 8.360 nan 0.000 0.496 43 V N -0.861 119.132 119.914 0.132 0.000 2.743 43 V HA -0.011 4.109 4.120 -0.000 0.000 0.237 43 V C -0.338 175.844 176.094 0.146 0.000 1.113 43 V CA 0.178 62.525 62.300 0.079 0.000 1.141 43 V CB -0.684 31.151 31.823 0.021 0.000 0.873 43 V HN 0.694 nan 8.190 nan 0.000 0.486 44 H N 0.488 119.543 119.070 -0.025 0.000 2.686 44 H HA -0.029 4.527 4.556 -0.000 0.000 0.294 44 H C 0.434 175.751 175.328 -0.018 0.000 0.852 44 H CA 0.374 56.410 56.048 -0.020 0.000 0.949 44 H CB -0.821 28.929 29.762 -0.020 0.000 1.575 44 H HN 0.644 nan 8.280 nan 0.000 0.310 45 A N 2.406 125.235 122.820 0.015 0.000 3.699 45 A HA 0.786 5.106 4.320 -0.000 0.000 0.167 45 A C 0.207 177.797 177.584 0.011 0.000 1.780 45 A CA 0.544 52.588 52.037 0.012 0.000 1.483 45 A CB 0.612 19.606 19.000 -0.010 0.000 1.720 45 A HN 0.478 nan 8.150 nan 0.000 0.671 46 K N -1.582 118.817 120.400 -0.002 0.000 2.661 46 K HA 0.416 4.736 4.320 -0.000 0.000 0.288 46 K C -1.777 174.821 176.600 -0.003 0.000 1.133 46 K CA 0.383 56.669 56.287 -0.000 0.000 1.061 46 K CB -0.058 32.447 32.500 0.010 0.000 1.400 46 K HN 1.247 nan 8.250 nan 0.000 0.427 47 L N 0.173 121.392 121.223 -0.006 0.000 2.775 47 L HA 0.824 5.164 4.340 -0.000 0.000 0.263 47 L C 0.213 177.080 176.870 -0.006 0.000 1.017 47 L CA -1.071 53.766 54.840 -0.005 0.000 0.891 47 L CB 1.525 43.580 42.059 -0.007 0.000 1.482 47 L HN 0.602 nan 8.230 nan 0.000 0.410 48 G N 2.039 110.837 108.800 -0.004 0.000 2.215 48 G HA2 0.153 4.113 3.960 -0.000 0.000 0.266 48 G HA3 0.153 4.113 3.960 -0.000 0.000 0.266 48 G C 0.174 175.071 174.900 -0.006 0.000 0.831 48 G CA 0.044 45.142 45.100 -0.004 0.000 1.010 48 G HN 0.458 nan 8.290 nan 0.000 0.346 49 I N 1.637 122.204 120.570 -0.005 0.000 3.466 49 I HA -0.059 4.111 4.170 -0.000 0.000 0.272 49 I C 1.241 177.354 176.117 -0.006 0.000 1.305 49 I CA -0.370 60.926 61.300 -0.006 0.000 1.307 49 I CB 0.287 38.284 38.000 -0.005 0.000 1.365 49 I HN 0.688 nan 8.210 nan 0.000 0.629 50 D N 2.462 122.858 120.400 -0.006 0.000 2.999 50 D HA -0.066 4.574 4.640 -0.000 0.000 0.276 50 D C -2.257 174.041 176.300 -0.004 0.000 1.481 50 D CA -0.578 53.419 54.000 -0.006 0.000 1.095 50 D CB -0.766 40.031 40.800 -0.006 0.000 1.165 50 D HN 0.230 nan 8.370 nan 0.000 0.599 51 P HA -0.030 nan 4.420 nan 0.000 0.282 51 P C 1.215 178.513 177.300 -0.003 0.000 1.273 51 P CA -0.467 62.631 63.100 -0.003 0.000 0.809 51 P CB 0.523 32.221 31.700 -0.003 0.000 1.246 52 R N -0.555 119.943 120.500 -0.002 0.000 2.159 52 R HA -0.168 4.172 4.340 -0.000 0.000 0.252 52 R C 0.348 176.646 176.300 -0.002 0.000 1.144 52 R CA 1.763 57.862 56.100 -0.002 0.000 0.961 52 R CB -0.438 29.861 30.300 -0.002 0.000 0.877 52 R HN 0.402 nan 8.270 nan 0.000 0.444 53 R N -0.396 120.103 120.500 -0.002 0.000 3.101 53 R HA 0.196 4.536 4.340 -0.000 0.000 0.242 53 R C -1.395 174.903 176.300 -0.003 0.000 1.831 53 R CA -0.058 56.040 56.100 -0.003 0.000 1.321 53 R CB 1.693 31.992 30.300 -0.002 0.000 1.512 53 R HN 0.274 nan 8.270 nan 0.000 0.568 54 S N -0.360 115.338 115.700 -0.004 0.000 2.621 54 S HA 0.459 4.929 4.470 -0.000 0.000 0.271 54 S C -1.708 172.889 174.600 -0.006 0.000 1.131 54 S CA -1.005 57.193 58.200 -0.005 0.000 0.962 54 S CB 1.851 65.048 63.200 -0.004 0.000 1.199 54 S HN 0.290 nan 8.310 nan 0.000 0.474 55 D N -0.562 119.834 120.400 -0.007 0.000 2.890 55 D HA 0.368 5.008 4.640 -0.000 0.000 0.306 55 D C -2.085 174.209 176.300 -0.010 0.000 1.280 55 D CA -0.214 53.781 54.000 -0.009 0.000 0.742 55 D CB 1.483 42.278 40.800 -0.009 0.000 1.266 55 D HN 0.850 nan 8.370 nan 0.000 0.433 56 Q N 1.459 121.251 119.800 -0.013 0.000 2.375 56 Q HA 0.696 5.036 4.340 -0.000 0.000 0.271 56 Q C -1.381 174.608 176.000 -0.019 0.000 1.074 56 Q CA -0.713 55.081 55.803 -0.015 0.000 0.808 56 Q CB 2.171 30.898 28.738 -0.017 0.000 1.327 56 Q HN 0.235 nan 8.270 nan 0.000 0.441 57 N N 1.942 120.631 118.700 -0.018 0.000 2.578 57 N HA 0.217 4.957 4.740 -0.000 0.000 0.282 57 N C -0.522 174.978 175.510 -0.018 0.000 1.119 57 N CA -0.194 52.844 53.050 -0.020 0.000 0.948 57 N CB 1.993 40.470 38.487 -0.016 0.000 1.546 57 N HN 0.740 nan 8.380 nan 0.000 0.525 58 V N 1.631 121.532 119.914 -0.022 0.000 4.052 58 V HA 0.284 4.404 4.120 -0.000 0.000 0.299 58 V C 0.705 176.790 176.094 -0.014 0.000 1.079 58 V CA -0.067 62.222 62.300 -0.019 0.000 1.167 58 V CB 0.038 31.847 31.823 -0.023 0.000 1.153 58 V HN 0.517 nan 8.190 nan 0.000 0.479 59 R N 0.701 121.195 120.500 -0.011 0.000 2.528 59 R HA 0.468 4.808 4.340 -0.000 0.000 0.271 59 R C 0.583 176.879 176.300 -0.006 0.000 1.056 59 R CA -0.235 55.861 56.100 -0.007 0.000 1.117 59 R CB 0.086 30.383 30.300 -0.005 0.000 1.085 59 R HN 1.145 nan 8.270 nan 0.000 0.530 60 G N 1.296 110.093 108.800 -0.004 0.000 2.209 60 G HA2 0.110 4.070 3.960 -0.000 0.000 0.271 60 G HA3 0.110 4.070 3.960 -0.000 0.000 0.271 60 G C 0.007 174.907 174.900 -0.002 0.000 1.111 60 G CA 0.543 45.642 45.100 -0.003 0.000 1.092 60 G HN 0.823 nan 8.290 nan 0.000 0.416 61 T N -1.993 112.559 114.554 -0.002 0.000 3.429 61 T HA -0.254 4.096 4.350 -0.000 0.000 0.417 61 T C 0.320 175.021 174.700 0.001 0.000 0.767 61 T CA 0.031 62.131 62.100 -0.000 0.000 2.141 61 T CB -2.256 66.614 68.868 0.003 0.000 1.699 61 T HN 1.154 nan 8.240 nan 0.000 0.685 62 V N 3.031 122.944 119.914 -0.002 0.000 2.519 62 V HA -0.040 4.080 4.120 -0.000 0.000 0.258 62 V C 2.211 178.308 176.094 0.005 0.000 0.989 62 V CA 0.887 63.186 62.300 -0.001 0.000 1.170 62 V CB -1.389 30.431 31.823 -0.005 0.000 1.066 62 V HN 1.055 nan 8.190 nan 0.000 0.469 63 S N 3.676 119.381 115.700 0.008 0.000 2.360 63 S HA -0.305 4.165 4.470 -0.000 0.000 0.441 63 S C 0.952 175.564 174.600 0.021 0.000 1.096 63 S CA 1.904 60.113 58.200 0.014 0.000 2.457 63 S CB -0.469 62.739 63.200 0.014 0.000 1.862 63 S HN 0.848 nan 8.310 nan 0.000 0.512 64 L N 0.231 121.468 121.223 0.023 0.000 2.492 64 L HA -0.063 4.277 4.340 -0.000 0.000 0.668 64 L C -2.547 174.360 176.870 0.061 0.000 1.022 64 L CA 0.113 54.974 54.840 0.035 0.000 1.371 64 L CB -1.144 40.933 42.059 0.031 0.000 2.041 64 L HN 0.310 nan 8.230 nan 0.000 0.953 65 P HA 0.085 nan 4.420 nan 0.000 0.259 65 P C 0.565 177.960 177.300 0.160 0.000 1.635 65 P CA 0.738 63.887 63.100 0.080 0.000 1.199 65 P CB 0.312 32.050 31.700 0.062 0.000 1.850 66 H N 1.334 120.413 119.070 0.015 0.000 1.795 66 H HA -0.053 4.503 4.556 -0.000 0.000 0.115 66 H C 1.005 176.347 175.328 0.023 0.000 1.096 66 H CA 1.391 57.451 56.048 0.021 0.000 0.414 66 H CB 0.057 29.832 29.762 0.022 0.000 0.314 66 H HN 0.365 nan 8.280 nan 0.000 0.207 67 G N 1.746 110.660 108.800 0.189 0.000 3.178 67 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.200 67 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.200 67 G C 0.291 175.287 174.900 0.161 0.000 1.831 67 G CA 0.183 45.357 45.100 0.124 0.000 1.470 67 G HN 0.831 nan 8.290 nan 0.000 0.591 68 L N -0.340 121.055 121.223 0.288 0.000 4.021 68 L HA -0.036 4.304 4.340 -0.000 0.000 0.400 68 L C 1.311 178.242 176.870 0.102 0.000 1.180 68 L CA 0.449 55.386 54.840 0.163 0.000 0.904 68 L CB -2.150 39.922 42.059 0.021 0.000 2.111 68 L HN 2.408 nan 8.230 nan 0.000 0.722 69 G N 0.571 109.463 108.800 0.154 0.000 2.396 69 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.288 69 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.288 69 G C 0.608 175.558 174.900 0.084 0.000 0.926 69 G CA 0.693 45.879 45.100 0.143 0.000 1.211 69 G HN 0.335 nan 8.290 nan 0.000 0.496 70 K N -0.480 119.952 120.400 0.052 0.000 2.107 70 K HA 0.346 4.666 4.320 -0.000 0.000 0.251 70 K C 0.747 177.368 176.600 0.036 0.000 1.012 70 K CA -0.753 55.550 56.287 0.027 0.000 0.920 70 K CB 1.017 33.527 32.500 0.018 0.000 1.033 70 K HN 0.331 nan 8.250 nan 0.000 0.478 71 Q N 1.064 120.880 119.800 0.027 0.000 2.241 71 Q HA 0.139 4.479 4.340 -0.000 0.000 0.296 71 Q C -0.890 175.128 176.000 0.030 0.000 0.889 71 Q CA -0.227 55.596 55.803 0.033 0.000 1.089 71 Q CB -0.287 28.468 28.738 0.030 0.000 1.195 71 Q HN 0.371 nan 8.270 nan 0.000 0.451 72 V N 1.808 121.739 119.914 0.027 0.000 2.877 72 V HA -0.201 3.919 4.120 -0.000 0.000 0.294 72 V C 0.482 176.596 176.094 0.034 0.000 1.280 72 V CA 1.201 63.517 62.300 0.026 0.000 1.372 72 V CB 0.053 31.890 31.823 0.024 0.000 0.867 72 V HN 0.428 nan 8.190 nan 0.000 0.513 73 R N 3.074 123.593 120.500 0.031 0.000 2.494 73 R HA 0.361 4.701 4.340 -0.000 0.000 0.284 73 R C -0.769 175.553 176.300 0.036 0.000 1.525 73 R CA -0.501 55.624 56.100 0.040 0.000 1.460 73 R CB 1.346 31.666 30.300 0.033 0.000 1.134 73 R HN 0.552 nan 8.270 nan 0.000 0.592 74 V N 3.545 123.481 119.914 0.037 0.000 2.052 74 V HA 0.041 4.161 4.120 -0.000 0.000 0.281 74 V C 0.720 176.835 176.094 0.035 0.000 1.668 74 V CA 0.055 62.373 62.300 0.029 0.000 1.621 74 V CB -0.124 31.712 31.823 0.021 0.000 1.488 74 V HN 0.612 nan 8.190 nan 0.000 0.513 75 L N 3.332 124.580 121.223 0.041 0.000 2.382 75 L HA 0.421 4.761 4.340 -0.000 0.000 0.259 75 L C 1.232 178.121 176.870 0.031 0.000 1.291 75 L CA -0.218 54.650 54.840 0.048 0.000 1.176 75 L CB -0.188 41.901 42.059 0.050 0.000 1.373 75 L HN 0.560 nan 8.230 nan 0.000 0.426 76 A N 3.438 126.273 122.820 0.025 0.000 2.492 76 A HA -0.017 4.303 4.320 -0.000 0.000 0.236 76 A C 1.006 178.600 177.584 0.016 0.000 1.078 76 A CA -0.153 51.894 52.037 0.017 0.000 0.773 76 A CB 0.278 19.285 19.000 0.011 0.000 1.023 76 A HN 0.659 nan 8.150 nan 0.000 0.504 77 I N 1.147 121.724 120.570 0.012 0.000 3.749 77 I HA 0.119 4.289 4.170 -0.000 0.000 0.314 77 I C 1.403 177.526 176.117 0.009 0.000 1.278 77 I CA 0.495 61.802 61.300 0.011 0.000 1.158 77 I CB -1.580 36.425 38.000 0.008 0.000 1.018 77 I HN 0.659 nan 8.210 nan 0.000 0.435 78 A N 1.041 123.866 122.820 0.009 0.000 2.580 78 A HA -0.101 4.219 4.320 -0.000 0.000 0.244 78 A C 1.555 179.143 177.584 0.007 0.000 1.045 78 A CA 0.290 52.330 52.037 0.006 0.000 0.761 78 A CB -0.026 18.977 19.000 0.005 0.000 0.962 78 A HN 0.458 nan 8.150 nan 0.000 0.512 79 K N 1.842 122.245 120.400 0.005 0.000 2.189 79 K HA -0.212 4.108 4.320 -0.000 0.000 0.207 79 K C 1.450 178.054 176.600 0.006 0.000 1.046 79 K CA 1.784 58.074 56.287 0.005 0.000 0.928 79 K CB -0.039 32.463 32.500 0.003 0.000 0.720 79 K HN 1.156 nan 8.250 nan 0.000 0.458 80 G N -0.535 108.267 108.800 0.005 0.000 3.617 80 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.217 80 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.217 80 G C 0.752 175.653 174.900 0.001 0.000 0.967 80 G CA -0.163 44.941 45.100 0.005 0.000 0.878 80 G HN 0.205 nan 8.290 nan 0.000 0.439 81 E N 0.643 120.842 120.200 -0.001 0.000 2.190 81 E HA 0.101 4.451 4.350 -0.000 0.000 0.191 81 E C 1.001 177.597 176.600 -0.008 0.000 0.978 81 E CA 0.335 56.732 56.400 -0.004 0.000 0.839 81 E CB 0.071 29.769 29.700 -0.004 0.000 0.787 81 E HN 0.270 nan 8.360 nan 0.000 0.473 82 K N 1.268 121.665 120.400 -0.006 0.000 3.165 82 K HA 0.111 4.431 4.320 -0.000 0.000 0.270 82 K C -0.129 176.464 176.600 -0.012 0.000 1.111 82 K CA 0.104 56.386 56.287 -0.009 0.000 1.216 82 K CB 0.346 32.843 32.500 -0.005 0.000 1.229 82 K HN 0.034 nan 8.250 nan 0.000 0.435 83 I N 0.915 121.475 120.570 -0.016 0.000 3.061 83 I HA 0.133 4.303 4.170 -0.000 0.000 0.341 83 I C 0.201 176.290 176.117 -0.046 0.000 1.457 83 I CA 0.234 61.519 61.300 -0.024 0.000 0.921 83 I CB 0.150 38.144 38.000 -0.009 0.000 1.845 83 I HN 0.143 nan 8.210 nan 0.000 0.535 84 K N -0.015 120.356 120.400 -0.048 0.000 2.600 84 K HA 0.190 4.510 4.320 -0.000 0.000 0.210 84 K C 1.026 177.593 176.600 -0.054 0.000 1.650 84 K CA 0.025 56.275 56.287 -0.061 0.000 1.024 84 K CB 1.429 33.903 32.500 -0.044 0.000 1.370 84 K HN -0.074 nan 8.250 nan 0.000 0.619 85 E N 0.033 120.209 120.200 -0.041 0.000 2.541 85 E HA 0.227 4.577 4.350 -0.000 0.000 0.219 85 E C 1.225 177.807 176.600 -0.030 0.000 0.922 85 E CA 0.317 56.697 56.400 -0.032 0.000 1.095 85 E CB 1.236 30.922 29.700 -0.022 0.000 1.112 85 E HN 0.221 nan 8.360 nan 0.000 0.516 86 A N 1.029 123.830 122.820 -0.032 0.000 2.021 86 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 86 A C 2.020 179.584 177.584 -0.033 0.000 1.163 86 A CA 1.055 53.078 52.037 -0.024 0.000 0.676 86 A CB -0.015 18.976 19.000 -0.016 0.000 0.818 86 A HN 0.174 nan 8.150 nan 0.000 0.453 87 E N 0.555 120.718 120.200 -0.063 0.000 2.005 87 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 87 E C 0.350 176.909 176.600 -0.067 0.000 0.987 87 E CA 0.657 56.999 56.400 -0.096 0.000 0.814 87 E CB -0.114 29.470 29.700 -0.192 0.000 0.772 87 E HN 0.566 nan 8.360 nan 0.000 0.453 88 E N -0.468 119.693 120.200 -0.065 0.000 1.892 88 E HA 0.238 4.588 4.350 -0.000 0.000 0.271 88 E C -0.658 175.926 176.600 -0.027 0.000 1.146 88 E CA -0.016 56.359 56.400 -0.042 0.000 1.096 88 E CB 1.038 30.712 29.700 -0.044 0.000 1.155 88 E HN 0.351 nan 8.360 nan 0.000 0.458 89 A N 1.042 123.850 122.820 -0.019 0.000 2.726 89 A HA 0.401 4.721 4.320 -0.000 0.000 0.192 89 A C 1.086 178.667 177.584 -0.004 0.000 1.412 89 A CA 0.283 52.313 52.037 -0.011 0.000 1.073 89 A CB 0.691 19.684 19.000 -0.012 0.000 1.331 89 A HN 0.550 nan 8.150 nan 0.000 0.537 90 G N -1.582 107.217 108.800 -0.002 0.000 2.902 90 G HA2 0.454 4.414 3.960 -0.000 0.000 0.215 90 G HA3 0.454 4.414 3.960 -0.000 0.000 0.215 90 G C 0.304 175.212 174.900 0.013 0.000 0.976 90 G CA 0.455 45.559 45.100 0.006 0.000 0.794 90 G HN 1.566 nan 8.290 nan 0.000 0.557 91 A N 0.668 123.495 122.820 0.012 0.000 2.299 91 A HA 0.681 5.001 4.320 -0.000 0.000 0.332 91 A C 1.273 178.881 177.584 0.040 0.000 1.131 91 A CA 0.609 52.662 52.037 0.026 0.000 0.844 91 A CB 0.898 19.913 19.000 0.026 0.000 1.251 91 A HN 0.255 nan 8.150 nan 0.000 0.486 92 D N -0.566 119.879 120.400 0.076 0.000 2.077 92 D HA -0.063 4.577 4.640 -0.000 0.000 0.196 92 D C 0.346 176.780 176.300 0.224 0.000 0.986 92 D CA 1.800 55.881 54.000 0.136 0.000 0.829 92 D CB -0.164 40.718 40.800 0.137 0.000 0.983 92 D HN 0.495 nan 8.370 nan 0.000 0.453 93 Y N -1.229 119.074 120.300 0.005 0.000 3.168 93 Y HA 0.468 5.018 4.550 -0.000 0.000 0.291 93 Y C -0.814 175.088 175.900 0.004 0.000 1.801 93 Y CA -0.809 57.293 58.100 0.005 0.000 1.060 93 Y CB 1.780 40.243 38.460 0.004 0.000 1.539 93 Y HN -0.042 nan 8.280 nan 0.000 0.500 94 V N -1.379 118.657 119.914 0.204 0.000 3.106 94 V HA 0.686 4.806 4.120 -0.000 0.000 0.280 94 V C -0.517 175.653 176.094 0.125 0.000 1.525 94 V CA -0.254 62.108 62.300 0.104 0.000 0.999 94 V CB 0.875 32.710 31.823 0.020 0.000 1.186 94 V HN 0.981 nan 8.190 nan 0.000 0.448 95 G N 0.124 108.974 108.800 0.082 0.000 2.446 95 G HA2 0.886 4.846 3.960 -0.000 0.000 0.200 95 G HA3 0.886 4.846 3.960 -0.000 0.000 0.200 95 G C 0.576 175.501 174.900 0.041 0.000 1.707 95 G CA 0.325 45.466 45.100 0.069 0.000 0.697 95 G HN 2.227 nan 8.290 nan 0.000 0.675 96 G N -0.348 108.471 108.800 0.031 0.000 2.292 96 G HA2 0.016 3.976 3.960 -0.000 0.000 0.194 96 G HA3 0.016 3.976 3.960 -0.000 0.000 0.194 96 G C -0.016 174.894 174.900 0.016 0.000 1.329 96 G CA 0.400 45.513 45.100 0.021 0.000 1.100 96 G HN 0.282 nan 8.290 nan 0.000 0.470 97 E N 0.593 120.800 120.200 0.013 0.000 2.452 97 E HA 0.146 4.496 4.350 -0.000 0.000 0.197 97 E C 1.091 177.697 176.600 0.010 0.000 1.022 97 E CA 0.218 56.624 56.400 0.010 0.000 0.890 97 E CB 0.403 30.108 29.700 0.008 0.000 0.918 97 E HN 0.558 nan 8.360 nan 0.000 0.496 98 E N 0.687 120.895 120.200 0.012 0.000 2.357 98 E HA -0.004 4.346 4.350 -0.000 0.000 0.194 98 E C 0.871 177.478 176.600 0.011 0.000 1.177 98 E CA 0.258 56.665 56.400 0.011 0.000 0.998 98 E CB 0.035 29.743 29.700 0.013 0.000 1.106 98 E HN 0.366 nan 8.360 nan 0.000 0.470 99 I N -0.413 120.163 120.570 0.010 0.000 4.327 99 I HA -0.008 4.162 4.170 -0.000 0.000 0.331 99 I C 1.435 177.556 176.117 0.007 0.000 1.348 99 I CA -0.158 61.147 61.300 0.009 0.000 1.152 99 I CB 0.400 38.407 38.000 0.011 0.000 1.151 99 I HN 0.129 nan 8.210 nan 0.000 0.410 100 I N 1.056 121.630 120.570 0.006 0.000 2.162 100 I HA -0.184 3.986 4.170 -0.000 0.000 0.238 100 I C 2.251 178.370 176.117 0.004 0.000 1.076 100 I CA 1.983 63.286 61.300 0.005 0.000 1.353 100 I CB -0.827 37.176 38.000 0.005 0.000 1.063 100 I HN 0.346 nan 8.210 nan 0.000 0.408 101 Q N 0.042 119.844 119.800 0.004 0.000 2.514 101 Q HA 0.009 4.349 4.340 -0.000 0.000 0.208 101 Q C 2.418 178.420 176.000 0.003 0.000 0.938 101 Q CA 0.835 56.640 55.803 0.003 0.000 0.892 101 Q CB -0.095 28.645 28.738 0.003 0.000 1.050 101 Q HN 0.405 nan 8.270 nan 0.000 0.595 102 K N 1.098 121.500 120.400 0.004 0.000 1.971 102 K HA -0.065 4.255 4.320 -0.000 0.000 0.221 102 K C 1.592 178.194 176.600 0.003 0.000 1.050 102 K CA 1.828 58.118 56.287 0.004 0.000 0.967 102 K CB -1.914 30.589 32.500 0.005 0.000 0.733 102 K HN 0.286 nan 8.250 nan 0.000 0.445 103 I N 0.684 121.257 120.570 0.004 0.000 2.528 103 I HA 0.651 4.821 4.170 -0.000 0.000 0.276 103 I C 1.386 177.505 176.117 0.002 0.000 1.056 103 I CA 0.959 62.261 61.300 0.003 0.000 1.858 103 I CB -1.155 36.848 38.000 0.005 0.000 1.448 103 I HN 1.069 nan 8.210 nan 0.000 0.776 104 L N -0.527 120.697 121.223 0.002 0.000 4.757 104 L HA 0.474 4.814 4.340 -0.000 0.000 0.477 104 L C 1.243 178.113 176.870 0.001 0.000 0.932 104 L CA 1.085 55.926 54.840 0.001 0.000 1.868 104 L CB -1.076 40.984 42.059 0.002 0.000 1.883 104 L HN 0.669 nan 8.230 nan 0.000 0.620 105 D N 0.118 120.519 120.400 0.001 0.000 2.388 105 D HA 0.520 5.160 4.640 -0.000 0.000 0.221 105 D C 1.152 177.452 176.300 -0.000 0.000 1.133 105 D CA 0.832 54.832 54.000 0.001 0.000 0.831 105 D CB 0.562 41.363 40.800 0.001 0.000 0.962 105 D HN 1.505 nan 8.370 nan 0.000 0.502 106 G N -1.641 107.159 108.800 -0.000 0.000 4.876 106 G HA2 0.380 4.340 3.960 -0.000 0.000 0.219 106 G HA3 0.380 4.340 3.960 -0.000 0.000 0.219 106 G C 0.539 175.437 174.900 -0.002 0.000 0.877 106 G CA 0.518 45.617 45.100 -0.001 0.000 0.718 106 G HN 1.330 nan 8.290 nan 0.000 0.518 107 W N -1.090 120.209 121.300 -0.002 0.000 7.479 107 W HA 0.318 4.978 4.660 -0.000 0.000 0.423 107 W C 0.244 176.761 176.519 -0.004 0.000 1.709 107 W CA 0.977 58.320 57.345 -0.003 0.000 1.205 107 W CB -2.130 27.328 29.460 -0.003 0.000 2.942 107 W HN 2.067 nan 8.180 nan 0.000 1.617 108 M N 0.277 119.875 119.600 -0.004 0.000 2.449 108 M HA 0.892 5.372 4.480 -0.000 0.000 0.291 108 M C 0.211 176.508 176.300 -0.004 0.000 1.148 108 M CA 0.560 55.857 55.300 -0.005 0.000 0.925 108 M CB 0.763 33.359 32.600 -0.006 0.000 1.767 108 M HN 3.059 nan 8.290 nan 0.000 0.503 109 D N -1.442 118.954 120.400 -0.006 0.000 10.607 109 D HA 0.648 5.288 4.640 -0.000 0.000 0.316 109 D C -0.138 176.161 176.300 -0.001 0.000 3.080 109 D CA 0.744 54.741 54.000 -0.004 0.000 2.757 109 D CB -1.876 38.924 40.800 -0.000 0.000 1.188 109 D HN 3.137 nan 8.370 nan 0.000 0.920 120 M N 0.139 119.746 119.600 0.012 0.000 2.326 120 M HA 0.975 5.455 4.480 -0.000 0.000 0.306 120 M C 0.614 176.920 176.300 0.010 0.000 1.054 120 M CA -0.234 55.071 55.300 0.009 0.000 0.922 120 M CB 0.904 33.509 32.600 0.008 0.000 1.632 120 M HN 2.852 nan 8.290 nan 0.000 0.436 121 G N 1.836 110.641 108.800 0.008 0.000 2.587 121 G HA2 0.537 4.497 3.960 -0.000 0.000 0.216 121 G HA3 0.537 4.497 3.960 -0.000 0.000 0.216 121 G C 0.003 174.907 174.900 0.007 0.000 1.124 121 G CA 0.114 45.218 45.100 0.008 0.000 0.858 121 G HN 2.540 nan 8.290 nan 0.000 0.523 122 A N -0.759 122.064 122.820 0.005 0.000 2.275 122 A HA 0.948 5.268 4.320 -0.000 0.000 0.276 122 A C 1.310 178.896 177.584 0.004 0.000 1.232 122 A CA 0.911 52.951 52.037 0.004 0.000 0.814 122 A CB -0.068 18.934 19.000 0.003 0.000 1.145 122 A HN 2.153 nan 8.150 nan 0.000 0.508 123 V N -2.221 117.695 119.914 0.003 0.000 3.234 123 V HA 0.802 4.922 4.120 -0.000 0.000 0.317 123 V C 0.633 176.728 176.094 0.002 0.000 1.147 123 V CA -0.448 61.854 62.300 0.002 0.000 1.037 123 V CB 1.495 33.320 31.823 0.003 0.000 1.148 123 V HN 1.458 nan 8.190 nan 0.000 0.455 124 G N -1.604 107.197 108.800 0.001 0.000 2.818 124 G HA2 1.013 4.973 3.960 -0.000 0.000 0.286 124 G HA3 1.013 4.973 3.960 -0.000 0.000 0.286 124 G C -0.061 174.840 174.900 0.001 0.000 1.364 124 G CA 0.554 45.655 45.100 0.001 0.000 0.938 124 G HN 2.727 nan 8.290 nan 0.000 0.490 125 S N -1.904 113.796 115.700 0.000 0.000 4.091 125 S HA 0.474 4.944 4.470 -0.000 0.000 0.632 125 S C 0.607 175.207 174.600 0.000 0.000 1.754 125 S CA 1.259 59.459 58.200 0.000 0.000 3.060 125 S CB -1.261 61.939 63.200 0.000 0.000 0.284 125 S HN 2.204 nan 8.310 nan 0.000 0.891 126 K N 0.326 120.727 120.400 0.000 0.000 2.606 126 K HA 0.950 5.270 4.320 -0.000 0.000 0.196 126 K C -0.129 176.471 176.600 0.000 0.000 1.048 126 K CA 0.776 57.063 56.287 0.000 0.000 1.017 126 K CB -0.329 32.171 32.500 0.000 0.000 1.413 126 K HN 2.459 nan 8.250 nan 0.000 0.568 127 L N -0.588 120.636 121.223 0.001 0.000 2.982 127 L HA 0.778 5.118 4.340 -0.000 0.000 0.262 127 L C 0.251 177.121 176.870 0.001 0.000 0.932 127 L CA -0.495 54.346 54.840 0.001 0.000 1.058 127 L CB 0.745 42.805 42.059 0.001 0.000 1.665 127 L HN 0.961 nan 8.230 nan 0.000 0.499 128 G N 1.466 110.267 108.800 0.001 0.000 2.327 128 G HA2 0.572 4.532 3.960 -0.000 0.000 0.278 128 G HA3 0.572 4.532 3.960 -0.000 0.000 0.278 128 G C 0.796 175.697 174.900 0.001 0.000 1.145 128 G CA 0.678 45.778 45.100 0.001 0.000 1.097 128 G HN 2.263 nan 8.290 nan 0.000 0.430 129 R N 1.280 121.781 120.500 0.002 0.000 2.423 129 R HA 0.492 4.832 4.340 -0.000 0.000 0.248 129 R C 1.335 177.637 176.300 0.002 0.000 1.019 129 R CA 0.690 56.791 56.100 0.002 0.000 1.119 129 R CB -0.726 29.576 30.300 0.002 0.000 1.176 129 R HN 1.328 nan 8.270 nan 0.000 0.526 130 I N -1.413 119.158 120.570 0.002 0.000 3.736 130 I HA 0.700 4.870 4.170 -0.000 0.000 0.338 130 I C 0.950 177.068 176.117 0.001 0.000 1.558 130 I CA 0.399 61.700 61.300 0.001 0.000 1.147 130 I CB 0.451 38.452 38.000 0.001 0.000 1.275 130 I HN 0.468 nan 8.210 nan 0.000 0.454 131 L N -0.227 120.997 121.223 0.002 0.000 3.096 131 L HA 0.888 5.228 4.340 -0.000 0.000 0.247 131 L C 0.946 177.817 176.870 0.002 0.000 1.321 131 L CA 0.572 55.413 54.840 0.002 0.000 1.044 131 L CB -0.491 41.569 42.059 0.001 0.000 1.434 131 L HN 0.911 nan 8.230 nan 0.000 0.533 132 G N -2.794 106.007 108.800 0.002 0.000 4.242 132 G HA2 0.275 4.235 3.960 -0.000 0.000 0.159 132 G HA3 0.275 4.235 3.960 -0.000 0.000 0.159 132 G C -0.544 174.357 174.900 0.003 0.000 0.921 132 G CA 1.280 46.382 45.100 0.003 0.000 0.910 132 G HN 0.444 nan 8.290 nan 0.000 0.419 133 P HA 0.457 nan 4.420 nan 0.000 0.252 133 P C 0.784 178.084 177.300 0.002 0.000 1.218 133 P CA 1.749 64.850 63.100 0.003 0.000 0.807 133 P CB -0.171 31.531 31.700 0.003 0.000 1.072 134 R N 0.441 120.942 120.500 0.001 0.000 3.206 134 R HA 0.547 4.887 4.340 -0.000 0.000 0.209 134 R C 1.167 177.468 176.300 0.000 0.000 1.632 134 R CA 0.744 56.845 56.100 0.001 0.000 1.234 134 R CB -1.597 28.704 30.300 0.000 0.000 1.270 134 R HN 0.473 nan 8.270 nan 0.000 0.665 135 G N -1.262 107.538 108.800 0.000 0.000 3.159 135 G HA2 0.433 4.393 3.960 -0.000 0.000 0.185 135 G HA3 0.433 4.393 3.960 -0.000 0.000 0.185 135 G C 0.364 175.264 174.900 -0.001 0.000 1.523 135 G CA 0.696 45.796 45.100 -0.000 0.000 0.752 135 G HN 1.118 nan 8.290 nan 0.000 0.964 140 P HA 1.027 nan 4.420 nan 0.000 0.310 140 P C 0.046 177.345 177.300 -0.002 0.000 1.363 140 P CA 0.245 63.344 63.100 -0.002 0.000 1.157 140 P CB 1.047 32.746 31.700 -0.002 0.000 1.681 141 K N -0.253 120.146 120.400 -0.002 0.000 2.454 141 K HA 0.399 4.719 4.320 -0.000 0.000 0.261 141 K C 0.577 177.177 176.600 -0.000 0.000 1.053 141 K CA 1.096 57.382 56.287 -0.002 0.000 1.159 141 K CB -1.287 31.213 32.500 -0.000 0.000 0.786 141 K HN 2.023 nan 8.250 nan 0.000 0.485 142 A N 2.430 125.249 122.820 -0.001 0.000 3.124 142 A HA 0.570 4.890 4.320 -0.000 0.000 0.204 142 A C 1.047 178.631 177.584 -0.001 0.000 1.231 142 A CA 0.576 52.613 52.037 -0.000 0.000 1.295 142 A CB -0.020 18.980 19.000 0.000 0.000 1.221 142 A HN 1.484 nan 8.150 nan 0.000 0.744 143 G N -0.259 108.540 108.800 -0.001 0.000 2.797 143 G HA2 0.493 4.453 3.960 -0.000 0.000 0.211 143 G HA3 0.493 4.453 3.960 -0.000 0.000 0.211 143 G C 1.061 175.960 174.900 -0.001 0.000 1.236 143 G CA 1.392 46.491 45.100 -0.002 0.000 0.833 143 G HN 0.909 nan 8.290 nan 0.000 0.624 144 T N -0.576 113.977 114.554 -0.001 0.000 4.169 144 T HA 0.686 5.036 4.350 -0.000 0.000 0.413 144 T C 0.459 175.159 174.700 0.001 0.000 1.164 144 T CA 2.053 64.153 62.100 -0.000 0.000 0.996 144 T CB -0.499 68.369 68.868 -0.000 0.000 1.636 144 T HN 1.779 nan 8.240 nan 0.000 0.511 145 V N -2.276 117.639 119.914 0.002 0.000 3.001 145 V HA 0.552 4.672 4.120 -0.000 0.000 0.265 145 V C 0.262 176.357 176.094 0.003 0.000 1.881 145 V CA -0.691 61.611 62.300 0.003 0.000 0.928 145 V CB 0.603 32.428 31.823 0.002 0.000 1.374 145 V HN 1.600 nan 8.190 nan 0.000 0.440 146 G N -0.244 108.558 108.800 0.003 0.000 2.484 146 G HA2 0.651 4.611 3.960 -0.000 0.000 0.235 146 G HA3 0.651 4.611 3.960 -0.000 0.000 0.235 146 G C 0.001 174.902 174.900 0.002 0.000 1.282 146 G CA 0.819 45.921 45.100 0.003 0.000 0.857 146 G HN 2.341 nan 8.290 nan 0.000 0.571 147 F N -0.034 119.917 119.950 0.001 0.000 2.366 147 F HA 0.747 5.274 4.527 -0.000 0.000 0.328 147 F C 0.476 176.276 175.800 0.000 0.000 1.180 147 F CA -0.150 57.850 58.000 0.001 0.000 1.232 147 F CB -0.613 38.388 39.000 0.001 0.000 1.513 147 F HN 1.429 nan 8.300 nan 0.000 0.540 148 N N -1.315 117.385 118.700 -0.000 0.000 4.455 148 N HA 0.696 5.436 4.740 -0.000 0.000 0.204 148 N C -0.828 174.682 175.510 -0.001 0.000 1.182 148 N CA 0.302 53.351 53.050 -0.001 0.000 0.916 148 N CB 0.403 38.889 38.487 -0.001 0.000 1.543 148 N HN 1.945 nan 8.380 nan 0.000 0.536 149 I N -0.862 119.707 120.570 -0.001 0.000 2.841 149 I HA 0.848 5.018 4.170 -0.000 0.000 0.324 149 I C 0.997 177.113 176.117 -0.002 0.000 1.483 149 I CA 0.850 62.149 61.300 -0.001 0.000 0.835 149 I CB 0.518 38.518 38.000 -0.001 0.000 1.771 149 I HN 1.925 nan 8.210 nan 0.000 0.590 150 G N -0.634 108.165 108.800 -0.002 0.000 4.247 150 G HA2 0.743 4.703 3.960 -0.000 0.000 0.231 150 G HA3 0.743 4.703 3.960 -0.000 0.000 0.231 150 G C -0.145 174.753 174.900 -0.003 0.000 1.079 150 G CA 1.454 46.553 45.100 -0.002 0.000 0.850 150 G HN 1.856 nan 8.290 nan 0.000 0.435 151 E N -1.554 118.644 120.200 -0.004 0.000 3.386 151 E HA 0.525 4.875 4.350 -0.000 0.000 0.370 151 E C 0.309 176.905 176.600 -0.006 0.000 1.006 151 E CA -0.083 56.314 56.400 -0.005 0.000 0.812 151 E CB -0.499 29.198 29.700 -0.005 0.000 1.301 151 E HN 1.414 nan 8.360 nan 0.000 0.460 152 I N 0.108 120.674 120.570 -0.008 0.000 3.492 152 I HA 0.550 4.720 4.170 -0.000 0.000 0.305 152 I C 1.429 177.540 176.117 -0.010 0.000 1.256 152 I CA 2.409 63.704 61.300 -0.009 0.000 1.244 152 I CB -1.968 36.024 38.000 -0.012 0.000 1.001 152 I HN 2.091 nan 8.210 nan 0.000 0.536 153 I N -2.513 118.052 120.570 -0.009 0.000 3.188 153 I HA 0.951 5.121 4.170 -0.000 0.000 0.329 153 I C 0.056 176.170 176.117 -0.006 0.000 1.514 153 I CA 0.399 61.694 61.300 -0.008 0.000 1.030 153 I CB 0.238 38.231 38.000 -0.011 0.000 1.155 153 I HN 1.577 nan 8.210 nan 0.000 0.420 154 R N -1.693 118.803 120.500 -0.006 0.000 3.123 154 R HA 0.885 5.225 4.340 -0.000 0.000 0.268 154 R C 0.439 176.736 176.300 -0.005 0.000 0.962 154 R CA 1.447 57.544 56.100 -0.005 0.000 0.826 154 R CB -0.752 29.546 30.300 -0.004 0.000 1.532 154 R HN 2.685 nan 8.270 nan 0.000 0.445 155 E N -0.969 119.229 120.200 -0.004 0.000 2.447 155 E HA 0.594 4.944 4.350 -0.000 0.000 0.204 155 E C 0.840 177.439 176.600 -0.003 0.000 0.977 155 E CA 1.481 57.879 56.400 -0.004 0.000 0.950 155 E CB 0.758 30.456 29.700 -0.003 0.000 0.975 155 E HN 2.278 nan 8.360 nan 0.000 0.496 156 I N 0.243 120.811 120.570 -0.003 0.000 2.787 156 I HA 0.798 4.968 4.170 -0.000 0.000 0.275 156 I C -0.047 176.069 176.117 -0.002 0.000 1.371 156 I CA -0.216 61.083 61.300 -0.002 0.000 0.949 156 I CB 0.543 38.542 38.000 -0.002 0.000 1.407 156 I HN 0.361 nan 8.210 nan 0.000 0.557 157 K N 2.342 122.741 120.400 -0.002 0.000 2.521 157 K HA 0.963 5.283 4.320 -0.000 0.000 0.248 157 K C -0.389 176.211 176.600 -0.000 0.000 0.978 157 K CA 0.016 56.303 56.287 -0.001 0.000 0.947 157 K CB 1.452 33.950 32.500 -0.002 0.000 1.165 157 K HN 2.408 nan 8.250 nan 0.000 0.445 158 A N 0.504 123.324 122.820 0.001 0.000 2.335 158 A HA 0.891 5.211 4.320 -0.000 0.000 0.304 158 A C 0.953 178.539 177.584 0.003 0.000 1.118 158 A CA 0.110 52.148 52.037 0.002 0.000 0.757 158 A CB 0.804 19.804 19.000 0.001 0.000 1.188 158 A HN 2.004 nan 8.150 nan 0.000 0.460 159 G N 0.222 109.025 108.800 0.005 0.000 2.738 159 G HA2 0.146 4.106 3.960 -0.000 0.000 0.195 159 G HA3 0.146 4.106 3.960 -0.000 0.000 0.195 159 G C 1.025 175.930 174.900 0.007 0.000 1.001 159 G CA 0.653 45.757 45.100 0.006 0.000 0.759 159 G HN 1.620 nan 8.290 nan 0.000 0.494 160 R N -0.101 120.402 120.500 0.006 0.000 2.397 160 R HA 0.693 5.033 4.340 -0.000 0.000 0.213 160 R C 1.409 177.715 176.300 0.010 0.000 1.102 160 R CA 2.235 58.339 56.100 0.007 0.000 1.040 160 R CB -1.295 29.008 30.300 0.005 0.000 0.844 160 R HN 2.363 nan 8.270 nan 0.000 0.478 161 I N -4.521 116.056 120.570 0.012 0.000 2.741 161 I HA 0.708 4.878 4.170 -0.000 0.000 0.288 161 I C 0.218 176.346 176.117 0.018 0.000 1.482 161 I CA 0.421 61.730 61.300 0.015 0.000 1.050 161 I CB 0.969 38.980 38.000 0.018 0.000 1.388 161 I HN 0.674 nan 8.210 nan 0.000 0.428 162 E N 2.744 122.957 120.200 0.021 0.000 1.120 162 E HA 0.733 5.083 4.350 -0.000 0.000 0.204 162 E C 0.741 177.356 176.600 0.025 0.000 0.979 162 E CA 1.349 57.765 56.400 0.028 0.000 0.870 162 E CB -1.180 28.536 29.700 0.026 0.000 4.872 162 E HN 2.866 nan 8.360 nan 0.000 0.591 163 F N -1.982 117.977 119.950 0.015 0.000 3.132 163 F HA 0.890 5.417 4.527 -0.000 0.000 0.331 163 F C 0.334 176.134 175.800 0.001 0.000 1.108 163 F CA 0.801 58.804 58.000 0.006 0.000 0.858 163 F CB -0.008 38.996 39.000 0.007 0.000 1.420 163 F HN 1.155 nan 8.300 nan 0.000 0.454 164 R N -0.536 119.961 120.500 -0.005 0.000 3.361 164 R HA 1.008 5.348 4.340 -0.000 0.000 0.188 164 R C -0.059 176.234 176.300 -0.011 0.000 1.441 164 R CA 0.600 56.696 56.100 -0.007 0.000 0.810 164 R CB -0.306 29.988 30.300 -0.009 0.000 1.658 164 R HN 2.873 nan 8.270 nan 0.000 0.483 165 N N -1.675 117.016 118.700 -0.014 0.000 2.405 165 N HA 0.563 5.303 4.740 -0.000 0.000 0.274 165 N C -1.316 174.178 175.510 -0.026 0.000 1.170 165 N CA 0.130 53.169 53.050 -0.019 0.000 0.848 165 N CB 1.630 40.108 38.487 -0.015 0.000 1.629 165 N HN 1.359 nan 8.380 nan 0.000 0.481 166 D N -0.510 119.869 120.400 -0.035 0.000 2.505 166 D HA 0.838 5.478 4.640 -0.000 0.000 0.249 166 D C 0.206 176.476 176.300 -0.051 0.000 1.082 166 D CA 0.267 54.239 54.000 -0.048 0.000 0.839 166 D CB 1.030 41.789 40.800 -0.069 0.000 1.317 166 D HN 1.066 nan 8.370 nan 0.000 0.497 167 K N -0.108 120.264 120.400 -0.046 0.000 2.139 167 K HA 0.949 5.269 4.320 -0.000 0.000 0.243 167 K C 1.184 177.753 176.600 -0.050 0.000 0.983 167 K CA 0.298 56.560 56.287 -0.041 0.000 0.890 167 K CB 0.367 32.849 32.500 -0.029 0.000 1.090 167 K HN 1.139 nan 8.250 nan 0.000 0.445 168 T N -0.691 113.838 114.554 -0.042 0.000 5.611 168 T HA 0.573 4.923 4.350 -0.000 0.000 0.362 168 T C 1.207 175.887 174.700 -0.033 0.000 0.956 168 T CA 1.234 63.309 62.100 -0.042 0.000 0.994 168 T CB -0.499 68.350 68.868 -0.031 0.000 1.461 168 T HN 2.220 nan 8.240 nan 0.000 0.375 169 G N -2.564 106.222 108.800 -0.024 0.000 2.423 169 G HA2 0.493 4.453 3.960 -0.000 0.000 0.684 169 G HA3 0.493 4.453 3.960 -0.000 0.000 0.684 169 G C 0.730 175.622 174.900 -0.013 0.000 1.309 169 G CA 0.472 45.561 45.100 -0.017 0.000 0.950 169 G HN 2.052 nan 8.290 nan 0.000 0.587 170 A N -0.908 121.907 122.820 -0.009 0.000 3.214 170 A HA 0.214 4.534 4.320 -0.000 0.000 0.519 170 A C 3.009 180.590 177.584 -0.004 0.000 1.190 170 A CA 4.516 56.550 52.037 -0.005 0.000 1.775 170 A CB -1.382 17.616 19.000 -0.003 0.000 1.015 170 A HN 2.723 nan 8.150 nan 0.000 0.582 171 I N -1.269 119.301 120.570 -0.001 0.000 4.172 171 I HA 0.434 4.604 4.170 -0.000 0.000 0.091 171 I C 1.889 178.005 176.117 -0.000 0.000 1.196 171 I CA 1.736 63.037 61.300 0.002 0.000 1.244 171 I CB -2.042 35.962 38.000 0.008 0.000 1.260 171 I HN 2.020 nan 8.210 nan 0.000 0.588 172 H N -0.714 118.359 119.070 0.006 0.000 3.092 172 H HA 0.597 5.153 4.556 -0.000 0.000 0.332 172 H C 0.977 176.292 175.328 -0.022 0.000 1.029 172 H CA 0.572 56.621 56.048 0.002 0.000 1.376 172 H CB -0.357 29.421 29.762 0.027 0.000 1.329 172 H HN 1.665 nan 8.280 nan 0.000 0.598 173 A N 5.576 128.376 122.820 -0.033 0.000 3.988 173 A HA 0.770 5.090 4.320 -0.000 0.000 0.172 173 A C 0.793 178.317 177.584 -0.099 0.000 1.739 173 A CA 1.504 53.510 52.037 -0.052 0.000 1.323 173 A CB -0.971 18.006 19.000 -0.038 0.000 1.178 173 A HN 1.450 nan 8.150 nan 0.000 0.402 174 P HA 0.136 nan 4.420 nan 0.000 0.263 174 P C 0.632 177.775 177.300 -0.262 0.000 0.852 174 P CA 4.173 67.192 63.100 -0.135 0.000 1.080 174 P CB -1.630 30.010 31.700 -0.100 0.000 0.827 175 V N -3.790 115.856 119.914 -0.445 0.000 3.478 175 V HA 0.361 4.481 4.120 -0.000 0.000 0.490 175 V C 0.367 176.239 176.094 -0.369 0.000 0.682 175 V CA 1.250 62.972 62.300 -0.963 0.000 2.029 175 V CB -1.583 29.556 31.823 -1.140 0.000 2.466 175 V HN 1.893 nan 8.190 nan 0.000 0.504 176 G N 3.027 111.736 108.800 -0.152 0.000 2.687 176 G HA2 1.138 5.098 3.960 -0.000 0.000 0.291 176 G HA3 1.138 5.098 3.960 -0.000 0.000 0.291 176 G C -0.421 174.481 174.900 0.004 0.000 1.420 176 G CA 0.108 45.176 45.100 -0.053 0.000 0.796 176 G HN 2.345 nan 8.290 nan 0.000 0.485 177 K N -0.236 120.154 120.400 -0.017 0.000 2.250 177 K HA 0.795 5.115 4.320 -0.000 0.000 0.280 177 K C 0.946 177.522 176.600 -0.040 0.000 1.098 177 K CA 0.495 56.765 56.287 -0.027 0.000 0.916 177 K CB 0.497 32.974 32.500 -0.039 0.000 1.209 177 K HN 1.525 nan 8.250 nan 0.000 0.461 178 A N 1.905 124.698 122.820 -0.044 0.000 3.154 178 A HA 0.497 4.817 4.320 -0.000 0.000 0.157 178 A C 1.426 178.959 177.584 -0.084 0.000 0.966 178 A CA 1.760 53.763 52.037 -0.058 0.000 1.076 178 A CB -0.827 18.136 19.000 -0.061 0.000 0.868 178 A HN 1.548 nan 8.150 nan 0.000 0.549 179 S N -3.766 111.861 115.700 -0.122 0.000 2.810 179 S HA 0.645 5.115 4.470 -0.000 0.000 0.315 179 S C -0.537 173.931 174.600 -0.220 0.000 1.138 179 S CA -0.076 58.015 58.200 -0.181 0.000 0.889 179 S CB 0.433 63.480 63.200 -0.256 0.000 1.236 179 S HN 1.940 nan 8.310 nan 0.000 0.548 180 F N 0.507 120.301 119.950 -0.261 0.000 2.359 180 F HA 0.835 5.362 4.527 -0.000 0.000 0.370 180 F C -0.980 174.842 175.800 0.037 0.000 1.077 180 F CA -2.069 55.822 58.000 -0.182 0.000 1.136 180 F CB -0.061 38.872 39.000 -0.113 0.000 1.387 180 F HN 0.909 nan 8.300 nan 0.000 0.468 181 P HA 0.283 nan 4.420 nan 0.000 0.169 181 P C -1.688 175.697 177.300 0.142 0.000 0.878 181 P CA 1.296 64.474 63.100 0.129 0.000 0.999 181 P CB -1.498 30.352 31.700 0.250 0.000 1.234 182 P HA 0.675 nan 4.420 nan 0.000 0.466 182 P C -0.834 176.578 177.300 0.187 0.000 1.060 182 P CA 1.397 64.615 63.100 0.196 0.000 1.507 182 P CB 0.454 32.421 31.700 0.445 0.000 2.447 183 E N -1.923 118.336 120.200 0.099 0.000 2.401 183 E HA 0.718 5.068 4.350 -0.000 0.000 0.276 183 E C 0.290 176.927 176.600 0.062 0.000 1.184 183 E CA 0.623 57.077 56.400 0.090 0.000 0.902 183 E CB -0.107 29.660 29.700 0.112 0.000 1.356 183 E HN 0.581 nan 8.360 nan 0.000 0.420 184 K N -1.306 119.136 120.400 0.070 0.000 2.436 184 K HA 0.752 5.072 4.320 -0.000 0.000 0.198 184 K C 1.757 178.422 176.600 0.108 0.000 1.174 184 K CA 2.262 58.592 56.287 0.073 0.000 0.951 184 K CB 0.406 32.948 32.500 0.070 0.000 1.040 184 K HN 2.071 nan 8.250 nan 0.000 0.536 185 L N -1.711 119.586 121.223 0.123 0.000 3.227 185 L HA 0.773 5.113 4.340 -0.000 0.000 0.287 185 L C 2.249 179.204 176.870 0.142 0.000 1.161 185 L CA 0.969 55.926 54.840 0.194 0.000 1.048 185 L CB -0.249 41.934 42.059 0.206 0.000 1.541 185 L HN 0.558 nan 8.230 nan 0.000 0.590 186 A N -0.227 122.657 122.820 0.107 0.000 2.275 186 A HA 0.346 4.666 4.320 -0.000 0.000 0.212 186 A C 1.784 179.423 177.584 0.091 0.000 1.201 186 A CA 1.463 53.564 52.037 0.107 0.000 0.843 186 A CB -0.902 18.170 19.000 0.119 0.000 0.873 186 A HN 0.895 nan 8.150 nan 0.000 0.492 187 D N -0.313 120.112 120.400 0.042 0.000 2.234 187 D HA 0.007 4.647 4.640 -0.000 0.000 0.205 187 D C 1.277 177.540 176.300 -0.062 0.000 0.962 187 D CA 0.960 54.936 54.000 -0.041 0.000 0.855 187 D CB -1.218 39.556 40.800 -0.044 0.000 0.951 187 D HN 0.715 nan 8.370 nan 0.000 0.500 188 N N -0.328 118.348 118.700 -0.040 0.000 2.938 188 N HA 0.443 5.183 4.740 -0.000 0.000 0.286 188 N C 1.759 177.256 175.510 -0.022 0.000 1.316 188 N CA 0.764 53.779 53.050 -0.059 0.000 1.063 188 N CB -1.296 37.135 38.487 -0.094 0.000 1.388 188 N HN 0.831 nan 8.380 nan 0.000 0.545 189 I N -0.144 120.411 120.570 -0.024 0.000 2.076 189 I HA -0.065 4.105 4.170 -0.000 0.000 0.237 189 I C 2.883 178.998 176.117 -0.003 0.000 1.059 189 I CA 2.534 63.836 61.300 0.003 0.000 1.317 189 I CB -1.632 36.369 38.000 0.001 0.000 1.037 189 I HN 0.797 nan 8.210 nan 0.000 0.398 190 R N 0.713 121.199 120.500 -0.022 0.000 2.357 190 R HA 0.438 4.778 4.340 -0.000 0.000 0.202 190 R C 2.194 178.484 176.300 -0.017 0.000 1.047 190 R CA 1.549 57.638 56.100 -0.019 0.000 1.034 190 R CB -1.818 28.465 30.300 -0.027 0.000 0.875 190 R HN 1.495 nan 8.270 nan 0.000 0.473 191 A N -1.908 120.899 122.820 -0.021 0.000 2.218 191 A HA 0.478 4.798 4.320 -0.000 0.000 0.209 191 A C 1.907 179.492 177.584 0.001 0.000 1.168 191 A CA 1.127 53.151 52.037 -0.022 0.000 0.804 191 A CB -0.155 18.815 19.000 -0.050 0.000 0.834 191 A HN 1.186 nan 8.150 nan 0.000 0.482 192 F N -2.450 117.506 119.950 0.009 0.000 2.856 192 F HA 0.501 5.028 4.527 -0.000 0.000 0.338 192 F C 1.603 177.413 175.800 0.016 0.000 1.100 192 F CA 0.582 58.594 58.000 0.021 0.000 1.150 192 F CB -0.161 38.859 39.000 0.034 0.000 1.101 192 F HN 0.313 nan 8.300 nan 0.000 0.548 193 I N -0.421 120.154 120.570 0.009 0.000 4.124 193 I HA 0.470 4.640 4.170 -0.000 0.000 0.311 193 I C 1.876 177.993 176.117 -0.000 0.000 1.259 193 I CA 1.509 62.813 61.300 0.007 0.000 1.315 193 I CB -1.076 36.929 38.000 0.008 0.000 1.223 193 I HN 0.459 nan 8.210 nan 0.000 0.441 194 R N 0.743 121.240 120.500 -0.005 0.000 2.223 194 R HA 0.581 4.921 4.340 -0.000 0.000 0.198 194 R C 2.272 178.568 176.300 -0.008 0.000 0.984 194 R CA 1.350 57.444 56.100 -0.011 0.000 1.018 194 R CB -1.139 29.151 30.300 -0.016 0.000 0.945 194 R HN 1.261 nan 8.270 nan 0.000 0.479 195 A N -0.003 122.815 122.820 -0.003 0.000 2.178 195 A HA 0.492 4.812 4.320 -0.000 0.000 0.211 195 A C 2.319 179.906 177.584 0.004 0.000 1.157 195 A CA 1.154 53.192 52.037 0.001 0.000 0.780 195 A CB -0.145 18.858 19.000 0.005 0.000 0.828 195 A HN 0.985 nan 8.150 nan 0.000 0.476 196 L N -1.762 119.463 121.223 0.004 0.000 2.590 196 L HA 0.545 4.885 4.340 -0.000 0.000 0.227 196 L C 2.097 178.968 176.870 0.002 0.000 1.099 196 L CA 1.558 56.401 54.840 0.006 0.000 0.872 196 L CB -1.871 40.194 42.059 0.009 0.000 1.088 196 L HN 0.607 nan 8.230 nan 0.000 0.479 197 E N 0.389 120.588 120.200 -0.002 0.000 2.515 197 E HA 0.385 4.735 4.350 -0.000 0.000 0.201 197 E C 1.368 177.964 176.600 -0.006 0.000 1.071 197 E CA 0.592 56.988 56.400 -0.006 0.000 0.880 197 E CB -0.959 28.734 29.700 -0.011 0.000 0.828 197 E HN 1.467 nan 8.360 nan 0.000 0.540 198 A N 0.041 122.859 122.820 -0.003 0.000 2.639 198 A HA 0.488 4.808 4.320 -0.000 0.000 0.295 198 A C 0.951 178.534 177.584 -0.002 0.000 1.443 198 A CA 1.013 53.048 52.037 -0.003 0.000 1.117 198 A CB -1.334 17.666 19.000 0.000 0.000 1.098 198 A HN 1.215 nan 8.150 nan 0.000 0.552 199 H N -0.122 118.946 119.070 -0.004 0.000 3.883 199 H HA 0.579 5.135 4.556 -0.000 0.000 0.263 199 H C 0.789 176.114 175.328 -0.004 0.000 1.115 199 H CA 0.904 56.950 56.048 -0.003 0.000 1.193 199 H CB -0.583 29.178 29.762 -0.003 0.000 1.447 199 H HN 1.099 nan 8.280 nan 0.000 0.831 200 K N 1.197 121.593 120.400 -0.006 0.000 2.264 200 K HA 0.772 5.092 4.320 -0.000 0.000 0.277 200 K C -2.358 174.238 176.600 -0.007 0.000 1.067 200 K CA -0.644 55.638 56.287 -0.007 0.000 0.900 200 K CB -0.406 32.088 32.500 -0.010 0.000 1.124 200 K HN 1.496 nan 8.250 nan 0.000 0.469 201 P HA 0.654 nan 4.420 nan 0.000 0.408 201 P C -0.249 177.049 177.300 -0.003 0.000 1.638 201 P CA 0.585 63.682 63.100 -0.004 0.000 1.440 201 P CB 0.853 32.551 31.700 -0.004 0.000 2.967 202 E N 0.190 120.388 120.200 -0.003 0.000 2.256 202 E HA 0.553 4.903 4.350 -0.000 0.000 0.198 202 E C 1.114 177.713 176.600 -0.002 0.000 0.908 202 E CA 1.182 57.580 56.400 -0.003 0.000 0.915 202 E CB 0.661 30.360 29.700 -0.003 0.000 0.890 202 E HN 1.802 nan 8.360 nan 0.000 0.484 203 G N -0.795 108.004 108.800 -0.002 0.000 3.714 203 G HA2 0.584 4.544 3.960 -0.000 0.000 0.259 203 G HA3 0.584 4.544 3.960 -0.000 0.000 0.259 203 G C 0.060 174.959 174.900 -0.002 0.000 3.894 203 G CA 0.575 45.674 45.100 -0.002 0.000 0.498 203 G HN 0.878 nan 8.290 nan 0.000 0.258 204 A N 0.373 123.192 122.820 -0.002 0.000 2.523 204 A HA 1.061 5.381 4.320 -0.000 0.000 0.212 204 A C 0.963 178.546 177.584 -0.001 0.000 2.213 204 A CA 1.668 53.704 52.037 -0.002 0.000 1.683 204 A CB -0.079 18.919 19.000 -0.003 0.000 1.169 204 A HN 1.767 nan 8.150 nan 0.000 0.397 205 K N -1.760 118.639 120.400 -0.001 0.000 1.994 205 K HA 0.559 4.879 4.320 -0.000 0.000 0.249 205 K C 0.387 176.988 176.600 0.000 0.000 0.688 205 K CA 0.012 56.299 56.287 -0.000 0.000 0.534 205 K CB -0.568 31.932 32.500 0.000 0.000 1.597 205 K HN 1.761 nan 8.250 nan 0.000 0.464 206 G N 1.398 110.198 108.800 0.001 0.000 2.494 206 G HA2 0.502 4.462 3.960 -0.000 0.000 0.297 206 G HA3 0.502 4.462 3.960 -0.000 0.000 0.297 206 G C 0.492 175.392 174.900 0.001 0.000 0.971 206 G CA 0.950 46.051 45.100 0.002 0.000 1.378 206 G HN 1.321 nan 8.290 nan 0.000 0.456 207 T N -0.537 114.017 114.554 0.001 0.000 2.738 207 T HA 0.679 5.029 4.350 -0.000 0.000 0.293 207 T C -0.008 174.693 174.700 0.001 0.000 0.913 207 T CA 0.664 62.764 62.100 0.000 0.000 1.103 207 T CB -0.473 68.394 68.868 -0.002 0.000 0.880 207 T HN 1.599 nan 8.240 nan 0.000 0.526 208 F N -0.183 119.768 119.950 0.002 0.000 3.569 208 F HA 0.830 5.357 4.527 -0.000 0.000 0.328 208 F C 0.374 176.177 175.800 0.006 0.000 1.077 208 F CA -0.866 57.137 58.000 0.004 0.000 0.832 208 F CB 0.005 39.008 39.000 0.005 0.000 1.588 208 F HN 2.215 nan 8.300 nan 0.000 0.482 209 L N -1.432 119.796 121.223 0.007 0.000 2.349 209 L HA 0.515 4.855 4.340 -0.000 0.000 0.689 209 L C -0.299 176.580 176.870 0.015 0.000 1.055 209 L CA 1.517 56.363 54.840 0.009 0.000 1.394 209 L CB -2.696 39.368 42.059 0.009 0.000 2.124 209 L HN 3.073 nan 8.230 nan 0.000 0.975 210 R N 0.864 121.373 120.500 0.016 0.000 2.893 210 R HA 1.272 5.612 4.340 -0.000 0.000 0.108 210 R C 1.078 177.391 176.300 0.022 0.000 0.889 210 R CA 1.038 57.154 56.100 0.028 0.000 0.627 210 R CB -0.321 29.994 30.300 0.026 0.000 0.778 210 R HN 3.072 nan 8.270 nan 0.000 0.360 211 S N -2.020 113.692 115.700 0.020 0.000 2.669 211 S HA 0.663 5.133 4.470 -0.000 0.000 0.304 211 S C -0.580 174.017 174.600 -0.006 0.000 1.021 211 S CA -0.103 58.097 58.200 -0.001 0.000 0.854 211 S CB 0.031 63.222 63.200 -0.014 0.000 1.048 211 S HN 2.071 nan 8.310 nan 0.000 0.452 212 V N 1.554 121.454 119.914 -0.024 0.000 2.465 212 V HA 0.944 5.064 4.120 -0.000 0.000 0.279 212 V C 0.847 176.918 176.094 -0.039 0.000 1.045 212 V CA 0.590 62.870 62.300 -0.033 0.000 0.938 212 V CB -0.149 31.644 31.823 -0.051 0.000 0.986 212 V HN 2.807 nan 8.190 nan 0.000 0.467 213 Y N 0.342 120.620 120.300 -0.037 0.000 2.502 213 Y HA 0.376 4.926 4.550 -0.000 0.000 0.036 213 Y C 0.505 176.372 175.900 -0.056 0.000 1.697 213 Y CA -0.080 57.994 58.100 -0.043 0.000 1.422 213 Y CB -1.393 37.041 38.460 -0.044 0.000 2.067 213 Y HN 2.727 nan 8.280 nan 0.000 0.253 214 V N -0.794 119.085 119.914 -0.057 0.000 3.149 214 V HA 1.106 5.226 4.120 -0.000 0.000 0.310 214 V C 1.989 178.052 176.094 -0.052 0.000 1.353 214 V CA 0.774 63.030 62.300 -0.073 0.000 1.040 214 V CB 0.623 32.391 31.823 -0.092 0.000 1.136 214 V HN 3.142 nan 8.190 nan 0.000 0.477 215 T N -0.931 113.593 114.554 -0.051 0.000 3.558 215 T HA 0.314 4.664 4.350 -0.000 0.000 0.391 215 T C 1.384 176.069 174.700 -0.025 0.000 0.766 215 T CA 3.854 65.934 62.100 -0.034 0.000 1.951 215 T CB -1.971 66.882 68.868 -0.025 0.000 1.743 215 T HN 3.056 nan 8.240 nan 0.000 0.688 216 T N -3.801 110.735 114.554 -0.030 0.000 4.035 216 T HA 0.756 5.106 4.350 -0.000 0.000 0.327 216 T C 1.481 176.164 174.700 -0.028 0.000 0.826 216 T CA 1.677 63.763 62.100 -0.023 0.000 1.268 216 T CB -0.583 68.274 68.868 -0.019 0.000 0.917 216 T HN 2.590 nan 8.240 nan 0.000 0.477 217 T N -1.411 113.122 114.554 -0.036 0.000 2.685 217 T HA 0.819 5.169 4.350 -0.000 0.000 0.255 217 T C -0.570 174.103 174.700 -0.045 0.000 2.138 217 T CA 0.946 63.024 62.100 -0.038 0.000 0.931 217 T CB -0.905 67.946 68.868 -0.027 0.000 2.283 217 T HN 2.141 nan 8.240 nan 0.000 0.378 218 M N 0.652 120.228 119.600 -0.040 0.000 2.277 218 M HA 0.807 5.287 4.480 -0.000 0.000 0.282 218 M C -0.064 176.217 176.300 -0.031 0.000 1.074 218 M CA -0.127 55.149 55.300 -0.040 0.000 0.954 218 M CB 0.927 33.499 32.600 -0.046 0.000 1.672 218 M HN 2.157 nan 8.290 nan 0.000 0.471 219 G N 2.512 111.292 108.800 -0.033 0.000 2.325 219 G HA2 0.764 4.724 3.960 -0.000 0.000 0.298 219 G HA3 0.764 4.724 3.960 -0.000 0.000 0.298 219 G C -2.266 172.617 174.900 -0.028 0.000 1.134 219 G CA -0.668 44.413 45.100 -0.032 0.000 0.876 219 G HN 1.120 nan 8.290 nan 0.000 0.452 220 P HA 0.778 nan 4.420 nan 0.000 0.262 220 P C -0.102 177.193 177.300 -0.008 0.000 1.579 220 P CA 0.503 63.596 63.100 -0.012 0.000 1.111 220 P CB 0.593 32.289 31.700 -0.007 0.000 1.386 221 S N 1.129 116.823 115.700 -0.011 0.000 2.740 221 S HA 0.913 5.383 4.470 -0.000 0.000 0.300 221 S C 0.772 175.378 174.600 0.009 0.000 1.147 221 S CA 0.001 58.202 58.200 0.001 0.000 0.871 221 S CB 0.419 63.615 63.200 -0.006 0.000 1.173 221 S HN 0.742 nan 8.310 nan 0.000 0.510 222 V N -0.805 119.125 119.914 0.028 0.000 3.851 222 V HA 0.476 4.596 4.120 -0.000 0.000 0.297 222 V C 0.983 177.093 176.094 0.026 0.000 1.149 222 V CA 2.002 64.322 62.300 0.033 0.000 1.272 222 V CB -0.893 30.962 31.823 0.054 0.000 1.113 222 V HN 2.085 nan 8.190 nan 0.000 0.496 223 R N 0.536 121.053 120.500 0.028 0.000 3.960 223 R HA 1.037 5.377 4.340 -0.000 0.000 0.136 223 R C 0.126 176.440 176.300 0.024 0.000 0.728 223 R CA 1.286 57.400 56.100 0.023 0.000 0.486 223 R CB -0.203 30.104 30.300 0.012 0.000 1.444 223 R HN 2.731 nan 8.270 nan 0.000 0.337 224 I N 0.000 120.580 120.570 0.017 0.000 2.984 224 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 224 I CA 0.000 nan 61.300 nan 0.000 1.566 224 I CB 0.000 nan 38.000 nan 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494