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 3doe_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLTILKKMK QKERELRLLM LGLDNAGKTT ILKKFNGEDI DTISPTLGFN DATA SEQUENCE IKTLEHRGFK LNIWDVGGQK SLRSYWRNYF ESTDGLIWVV DSADRQRMQD DATA SEQUENCE CQRELQSLLV EERLAGATLL IFANKQDLPG ALSSNAIREV LELDSIRSHH DATA SEQUENCE WCIQGCSAVT GENLLPGIDW LLDDISSRIF TADLEHHHH 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.902 174.900 0.003 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 L N 0.548 121.774 121.223 0.005 0.000 2.013 3 L HA 0.066 4.407 4.340 0.001 0.000 0.212 3 L C 2.709 179.584 176.870 0.009 0.000 1.073 3 L CA 2.300 57.144 54.840 0.006 0.000 0.753 3 L CB -0.737 41.326 42.059 0.007 0.000 0.890 3 L HN 0.531 nan 8.230 nan 0.000 0.432 4 L N -0.968 120.261 121.223 0.011 0.000 2.046 4 L HA -0.198 4.143 4.340 0.001 0.000 0.208 4 L C 2.542 179.421 176.870 0.015 0.000 1.077 4 L CA 1.906 56.755 54.840 0.015 0.000 0.747 4 L CB -1.262 40.807 42.059 0.017 0.000 0.896 4 L HN 0.547 nan 8.230 nan 0.000 0.432 5 T N -2.645 111.915 114.554 0.010 0.000 2.942 5 T HA -0.020 4.331 4.350 0.001 0.000 0.265 5 T C 1.830 176.533 174.700 0.005 0.000 1.062 5 T CA 0.542 62.647 62.100 0.007 0.000 1.139 5 T CB -0.378 68.490 68.868 0.001 0.000 0.883 5 T HN 0.162 nan 8.240 nan 0.000 0.468 6 I N 0.834 121.406 120.570 0.003 0.000 2.179 6 I HA -0.097 4.074 4.170 0.001 0.000 0.242 6 I C 2.683 178.803 176.117 0.004 0.000 1.088 6 I CA 0.946 62.247 61.300 0.001 0.000 1.357 6 I CB -0.411 37.589 38.000 0.000 0.000 1.051 6 I HN 0.212 nan 8.210 nan 0.000 0.409 7 L N 1.250 122.478 121.223 0.008 0.000 1.990 7 L HA -0.308 4.032 4.340 0.001 0.000 0.213 7 L C 2.636 179.515 176.870 0.014 0.000 1.072 7 L CA 2.045 56.891 54.840 0.011 0.000 0.755 7 L CB -0.811 41.257 42.059 0.014 0.000 0.889 7 L HN 0.348 nan 8.230 nan 0.000 0.432 8 K N 0.689 121.100 120.400 0.017 0.000 2.044 8 K HA -0.240 4.080 4.320 0.001 0.000 0.210 8 K C 2.019 178.631 176.600 0.020 0.000 1.049 8 K CA 2.287 58.588 56.287 0.023 0.000 0.927 8 K CB -0.005 32.511 32.500 0.027 0.000 0.713 8 K HN 0.509 nan 8.250 nan 0.000 0.443 9 K N 0.406 120.812 120.400 0.011 0.000 2.137 9 K HA -0.059 4.261 4.320 0.001 0.000 0.202 9 K C 2.009 178.611 176.600 0.002 0.000 1.052 9 K CA 1.035 57.326 56.287 0.006 0.000 0.961 9 K CB -0.447 32.051 32.500 -0.004 0.000 0.741 9 K HN 0.274 nan 8.250 nan 0.000 0.452 10 M N 0.611 120.212 119.600 0.001 0.000 2.752 10 M HA 0.159 4.640 4.480 0.001 0.000 0.214 10 M C 1.255 177.558 176.300 0.006 0.000 1.123 10 M CA 1.122 56.422 55.300 -0.001 0.000 1.017 10 M CB 0.215 32.813 32.600 -0.002 0.000 1.785 10 M HN 0.096 nan 8.290 nan 0.000 0.499 11 K N 0.632 121.039 120.400 0.011 0.000 2.601 11 K HA 0.103 4.424 4.320 0.001 0.000 0.214 11 K C -0.223 176.391 176.600 0.023 0.000 1.628 11 K CA -0.125 56.172 56.287 0.017 0.000 1.036 11 K CB 0.446 32.957 32.500 0.019 0.000 1.352 11 K HN 0.665 nan 8.250 nan 0.000 0.607 12 Q N 2.917 122.732 119.800 0.026 0.000 2.333 12 Q HA -0.027 4.314 4.340 0.001 0.000 0.299 12 Q C -0.963 175.058 176.000 0.034 0.000 1.067 12 Q CA 0.301 56.125 55.803 0.035 0.000 0.943 12 Q CB 0.144 28.905 28.738 0.038 0.000 1.233 12 Q HN 0.068 nan 8.270 nan 0.000 0.401 13 K N 2.078 122.502 120.400 0.039 0.000 2.174 13 K HA 0.146 4.467 4.320 0.001 0.000 0.275 13 K C 0.051 176.677 176.600 0.045 0.000 1.015 13 K CA -0.498 55.809 56.287 0.033 0.000 0.933 13 K CB 1.202 33.718 32.500 0.026 0.000 1.025 13 K HN 0.635 nan 8.250 nan 0.000 0.463 14 E N 1.172 121.394 120.200 0.036 0.000 2.200 14 E HA -0.247 4.104 4.350 0.001 0.000 0.211 14 E C 0.941 177.596 176.600 0.093 0.000 1.048 14 E CA 1.723 58.154 56.400 0.052 0.000 0.851 14 E CB 0.001 29.718 29.700 0.028 0.000 0.747 14 E HN 0.440 nan 8.360 nan 0.000 0.462 15 R N 0.614 121.147 120.500 0.055 0.000 2.507 15 R HA 0.147 4.488 4.340 0.001 0.000 0.298 15 R C -0.358 176.073 176.300 0.219 0.000 0.999 15 R CA 0.013 56.167 56.100 0.090 0.000 1.082 15 R CB 0.454 30.605 30.300 -0.248 0.000 1.246 15 R HN 0.190 nan 8.270 nan 0.000 0.553 16 E N 1.437 121.734 120.200 0.162 0.000 2.167 16 E HA 0.228 4.579 4.350 0.001 0.000 0.284 16 E C -0.833 175.860 176.600 0.154 0.000 1.016 16 E CA -0.429 56.064 56.400 0.155 0.000 0.817 16 E CB 1.350 31.114 29.700 0.108 0.000 1.080 16 E HN -0.183 nan 8.360 nan 0.000 0.397 17 L N 2.700 124.011 121.223 0.147 0.000 2.362 17 L HA 0.422 4.763 4.340 0.001 0.000 0.271 17 L C -0.198 176.722 176.870 0.083 0.000 1.002 17 L CA -0.544 54.344 54.840 0.080 0.000 0.818 17 L CB 1.685 43.744 42.059 0.000 0.000 1.298 17 L HN 0.421 nan 8.230 nan 0.000 0.420 18 R N 3.180 123.717 120.500 0.062 0.000 2.338 18 R HA 0.759 5.100 4.340 0.001 0.000 0.317 18 R C -1.609 174.722 176.300 0.052 0.000 0.968 18 R CA -0.508 55.641 56.100 0.083 0.000 0.849 18 R CB 0.818 31.134 30.300 0.027 0.000 1.128 18 R HN 0.617 nan 8.270 nan 0.000 0.448 19 L N 5.376 126.664 121.223 0.108 0.000 2.341 19 L HA 0.475 4.816 4.340 0.001 0.000 0.278 19 L C -0.975 175.975 176.870 0.133 0.000 1.005 19 L CA -1.243 53.650 54.840 0.089 0.000 0.818 19 L CB 1.826 43.932 42.059 0.078 0.000 1.259 19 L HN 0.473 nan 8.230 nan 0.000 0.418 20 L N 4.253 125.526 121.223 0.083 0.000 2.287 20 L HA 0.539 4.880 4.340 0.001 0.000 0.287 20 L C -0.460 176.457 176.870 0.079 0.000 1.022 20 L CA -0.140 54.753 54.840 0.088 0.000 0.814 20 L CB 1.434 43.522 42.059 0.048 0.000 1.217 20 L HN 0.673 nan 8.230 nan 0.000 0.420 21 M N 6.229 125.877 119.600 0.079 0.000 2.061 21 M HA 0.540 5.021 4.480 0.001 0.000 0.346 21 M C -1.713 174.533 176.300 -0.090 0.000 1.112 21 M CA -0.119 55.210 55.300 0.048 0.000 1.021 21 M CB 0.483 33.146 32.600 0.105 0.000 1.530 21 M HN 0.624 nan 8.290 nan 0.000 0.437 22 L N 3.653 124.784 121.223 -0.153 0.000 2.257 22 L HA 1.069 5.410 4.340 0.001 0.000 0.257 22 L C 0.094 176.609 176.870 -0.592 0.000 1.033 22 L CA -1.038 53.538 54.840 -0.439 0.000 0.835 22 L CB 2.469 44.185 42.059 -0.571 0.000 1.398 22 L HN 0.847 nan 8.230 nan 0.000 0.429 23 G N 0.142 108.452 108.800 -0.817 0.000 2.350 23 G HA2 0.300 4.260 3.960 0.001 0.000 0.305 23 G HA3 0.300 4.260 3.960 0.001 0.000 0.305 23 G C -1.876 172.858 174.900 -0.276 0.000 1.479 23 G CA -1.026 43.381 45.100 -1.156 0.000 0.949 23 G HN 0.219 nan 8.290 nan 0.000 0.651 24 L N 2.068 123.171 121.223 -0.200 0.000 2.499 24 L HA 0.184 4.525 4.340 0.001 0.000 0.281 24 L C 1.350 178.241 176.870 0.035 0.000 1.234 24 L CA -0.189 54.687 54.840 0.060 0.000 0.839 24 L CB 0.147 42.237 42.059 0.052 0.000 1.104 24 L HN 0.750 nan 8.230 nan 0.000 0.500 25 D N 1.607 122.057 120.400 0.084 0.000 2.449 25 D HA -0.110 4.530 4.640 0.001 0.000 0.236 25 D C 0.588 176.895 176.300 0.012 0.000 1.149 25 D CA 0.345 54.378 54.000 0.055 0.000 0.878 25 D CB 0.213 41.048 40.800 0.058 0.000 1.198 25 D HN 0.643 nan 8.370 nan 0.000 0.446 26 N N 0.213 118.911 118.700 -0.003 0.000 2.909 26 N HA -0.248 4.493 4.740 0.001 0.000 0.242 26 N C 0.838 176.324 175.510 -0.040 0.000 0.975 26 N CA 1.371 54.409 53.050 -0.019 0.000 0.921 26 N CB -1.221 37.261 38.487 -0.009 0.000 1.112 26 N HN 0.555 nan 8.380 nan 0.000 0.581 27 A N -0.051 122.733 122.820 -0.061 0.000 2.014 27 A HA 0.473 4.794 4.320 0.001 0.000 0.218 27 A C 1.817 179.345 177.584 -0.093 0.000 1.163 27 A CA 1.723 53.705 52.037 -0.091 0.000 0.652 27 A CB -0.403 18.500 19.000 -0.160 0.000 0.808 27 A HN 1.535 nan 8.150 nan 0.000 0.449 28 G N -1.046 107.701 108.800 -0.089 0.000 2.151 28 G HA2 -0.176 3.785 3.960 0.001 0.000 0.156 28 G HA3 -0.176 3.785 3.960 0.001 0.000 0.156 28 G C 0.669 175.501 174.900 -0.114 0.000 1.017 28 G CA 0.495 45.534 45.100 -0.102 0.000 0.686 28 G HN 0.437 nan 8.290 nan 0.000 0.503 29 K N -0.390 119.956 120.400 -0.090 0.000 2.002 29 K HA -0.064 4.257 4.320 0.001 0.000 0.209 29 K C 2.541 179.108 176.600 -0.055 0.000 1.048 29 K CA 1.947 58.194 56.287 -0.067 0.000 0.930 29 K CB -0.277 32.187 32.500 -0.060 0.000 0.714 29 K HN 0.290 nan 8.250 nan 0.000 0.438 30 T N 0.740 115.264 114.554 -0.049 0.000 2.867 30 T HA -0.091 4.260 4.350 0.001 0.000 0.268 30 T C 1.876 176.531 174.700 -0.074 0.000 1.057 30 T CA 1.571 63.646 62.100 -0.042 0.000 1.136 30 T CB -0.276 68.572 68.868 -0.033 0.000 0.874 30 T HN 0.284 nan 8.240 nan 0.000 0.466 31 T N 2.267 116.761 114.554 -0.100 0.000 2.746 31 T HA 0.016 4.367 4.350 0.001 0.000 0.267 31 T C 1.954 176.529 174.700 -0.209 0.000 1.039 31 T CA 0.891 62.911 62.100 -0.133 0.000 1.142 31 T CB -0.376 68.413 68.868 -0.131 0.000 0.866 31 T HN 0.328 nan 8.240 nan 0.000 0.444 32 I N 1.580 121.994 120.570 -0.260 0.000 2.127 32 I HA -0.177 3.993 4.170 0.001 0.000 0.241 32 I C 2.235 178.018 176.117 -0.556 0.000 1.075 32 I CA 1.091 62.108 61.300 -0.470 0.000 1.334 32 I CB -0.455 37.276 38.000 -0.449 0.000 1.040 32 I HN 0.253 nan 8.210 nan 0.000 0.405 33 L N -0.286 120.843 121.223 -0.156 0.000 2.291 33 L HA -0.024 4.316 4.340 0.001 0.000 0.214 33 L C 2.054 178.960 176.870 0.060 0.000 1.120 33 L CA 1.564 56.495 54.840 0.151 0.000 0.799 33 L CB -1.602 40.607 42.059 0.250 0.000 0.925 33 L HN -0.012 nan 8.230 nan 0.000 0.446 34 K N 0.364 120.734 120.400 -0.050 0.000 2.097 34 K HA -0.050 4.271 4.320 0.001 0.000 0.205 34 K C 2.143 178.703 176.600 -0.066 0.000 1.050 34 K CA 1.000 57.261 56.287 -0.043 0.000 0.938 34 K CB -0.084 32.379 32.500 -0.063 0.000 0.718 34 K HN 0.182 nan 8.250 nan 0.000 0.442 35 K N -0.477 119.822 120.400 -0.169 0.000 2.148 35 K HA -0.052 4.268 4.320 0.001 0.000 0.204 35 K C 1.992 178.515 176.600 -0.127 0.000 1.050 35 K CA 1.100 57.271 56.287 -0.194 0.000 0.942 35 K CB -0.175 32.138 32.500 -0.312 0.000 0.724 35 K HN 0.194 nan 8.250 nan 0.000 0.446 36 F N 1.944 121.863 119.950 -0.052 0.000 2.095 36 F HA -0.224 4.303 4.527 0.001 0.000 0.298 36 F C 2.063 177.846 175.800 -0.029 0.000 1.104 36 F CA 0.901 58.874 58.000 -0.046 0.000 1.232 36 F CB -0.169 38.810 39.000 -0.035 0.000 0.987 36 F HN 0.127 nan 8.300 nan 0.000 0.475 37 N N -0.012 118.795 118.700 0.178 0.000 2.459 37 N HA -0.037 4.704 4.740 0.001 0.000 0.181 37 N C 1.419 176.963 175.510 0.058 0.000 1.046 37 N CA 1.229 54.337 53.050 0.097 0.000 0.904 37 N CB -0.253 38.274 38.487 0.067 0.000 0.964 37 N HN 0.361 nan 8.380 nan 0.000 0.444 38 G N 1.691 110.513 108.800 0.037 0.000 2.256 38 G HA2 -0.253 3.707 3.960 0.001 0.000 0.272 38 G HA3 -0.253 3.707 3.960 0.001 0.000 0.272 38 G C -0.331 174.568 174.900 -0.001 0.000 1.076 38 G CA -0.082 45.022 45.100 0.007 0.000 0.882 38 G HN 0.359 nan 8.290 nan 0.000 0.497 39 E N 0.286 120.482 120.200 -0.007 0.000 2.319 39 E HA 0.281 4.631 4.350 0.001 0.000 0.268 39 E C -0.010 176.574 176.600 -0.027 0.000 1.050 39 E CA -0.844 55.549 56.400 -0.013 0.000 0.878 39 E CB 0.768 30.461 29.700 -0.012 0.000 1.066 39 E HN 0.286 nan 8.360 nan 0.000 0.406 40 D N 1.465 121.850 120.400 -0.026 0.000 2.419 40 D HA 0.057 4.698 4.640 0.001 0.000 0.236 40 D C 0.320 176.596 176.300 -0.040 0.000 1.165 40 D CA 0.517 54.498 54.000 -0.032 0.000 0.882 40 D CB 0.473 41.257 40.800 -0.026 0.000 1.201 40 D HN 0.335 nan 8.370 nan 0.000 0.443 41 I N -1.624 118.917 120.570 -0.047 0.000 2.953 41 I HA 0.319 4.490 4.170 0.001 0.000 0.325 41 I C -1.105 174.983 176.117 -0.049 0.000 1.421 41 I CA -0.866 60.401 61.300 -0.056 0.000 0.845 41 I CB 0.446 38.400 38.000 -0.076 0.000 2.186 41 I HN -0.003 nan 8.210 nan 0.000 0.604 42 D N -0.493 119.883 120.400 -0.040 0.000 2.947 42 D HA 0.437 5.078 4.640 0.001 0.000 0.224 42 D C 0.331 176.612 176.300 -0.031 0.000 1.230 42 D CA -0.562 53.416 54.000 -0.036 0.000 0.871 42 D CB 2.052 42.833 40.800 -0.032 0.000 1.671 42 D HN 0.108 nan 8.370 nan 0.000 0.507 43 T N 1.015 115.551 114.554 -0.030 0.000 5.332 43 T HA -0.136 4.214 4.350 0.001 0.000 0.267 43 T C -0.177 174.504 174.700 -0.031 0.000 2.214 43 T CA 0.057 62.140 62.100 -0.028 0.000 3.791 43 T CB -1.671 67.181 68.868 -0.027 0.000 0.361 43 T HN 0.593 nan 8.240 nan 0.000 1.115 44 I N 2.387 122.937 120.570 -0.034 0.000 2.441 44 I HA 0.422 4.593 4.170 0.001 0.000 0.287 44 I C 0.657 176.755 176.117 -0.030 0.000 1.049 44 I CA 0.076 61.355 61.300 -0.036 0.000 1.381 44 I CB 1.413 39.387 38.000 -0.043 0.000 1.409 44 I HN 0.241 nan 8.210 nan 0.000 0.523 45 S N 7.767 123.450 115.700 -0.028 0.000 2.578 45 S HA 0.599 5.070 4.470 0.001 0.000 0.301 45 S C -2.395 172.195 174.600 -0.018 0.000 1.091 45 S CA -1.479 56.707 58.200 -0.022 0.000 1.032 45 S CB 1.369 64.556 63.200 -0.022 0.000 1.064 45 S HN 0.387 nan 8.310 nan 0.000 0.508 46 P HA 0.115 nan 4.420 nan 0.000 0.264 46 P C -0.729 176.574 177.300 0.004 0.000 1.183 46 P CA -0.024 63.076 63.100 0.001 0.000 0.763 46 P CB -0.099 31.605 31.700 0.007 0.000 0.807 47 T N 3.451 118.014 114.554 0.016 0.000 2.794 47 T HA 0.195 4.546 4.350 0.001 0.000 0.296 47 T C 1.542 176.267 174.700 0.041 0.000 0.949 47 T CA -0.321 61.791 62.100 0.020 0.000 1.101 47 T CB 0.497 69.383 68.868 0.030 0.000 0.905 47 T HN 0.278 nan 8.240 nan 0.000 0.516 48 L N 1.960 123.195 121.223 0.020 0.000 2.416 48 L HA 0.277 4.618 4.340 0.001 0.000 0.216 48 L C 1.904 178.803 176.870 0.047 0.000 1.098 48 L CA 0.353 55.210 54.840 0.028 0.000 0.840 48 L CB -0.140 41.919 42.059 0.000 0.000 0.981 48 L HN 0.802 nan 8.230 nan 0.000 0.462 49 G N -0.054 108.765 108.800 0.032 0.000 3.069 49 G HA2 0.394 4.355 3.960 0.001 0.000 0.205 49 G HA3 0.394 4.355 3.960 0.001 0.000 0.205 49 G C -0.805 174.203 174.900 0.179 0.000 1.771 49 G CA -0.039 45.108 45.100 0.078 0.000 0.739 49 G HN 0.085 nan 8.290 nan 0.000 0.784 50 F N -0.947 118.972 119.950 -0.050 0.000 2.641 50 F HA 0.648 5.175 4.527 0.001 0.000 0.308 50 F C -1.404 174.332 175.800 -0.107 0.000 1.105 50 F CA -1.604 56.338 58.000 -0.097 0.000 0.964 50 F CB 1.201 40.085 39.000 -0.194 0.000 1.294 50 F HN 0.103 nan 8.300 nan 0.000 0.442 51 N N 2.641 121.362 118.700 0.035 0.000 2.399 51 N HA 0.611 5.351 4.740 0.001 0.000 0.295 51 N C -1.284 174.181 175.510 -0.075 0.000 1.048 51 N CA -0.417 52.592 53.050 -0.069 0.000 0.886 51 N CB 2.712 41.171 38.487 -0.046 0.000 1.185 51 N HN 0.660 nan 8.380 nan 0.000 0.487 52 I N 1.841 122.291 120.570 -0.199 0.000 2.389 52 I HA 0.273 4.444 4.170 0.001 0.000 0.288 52 I C -0.241 175.771 176.117 -0.176 0.000 0.999 52 I CA -0.613 60.486 61.300 -0.334 0.000 1.129 52 I CB 1.262 38.889 38.000 -0.622 0.000 1.288 52 I HN 0.002 nan 8.210 nan 0.000 0.444 53 K N 4.058 124.401 120.400 -0.094 0.000 2.579 53 K HA 0.308 4.629 4.320 0.001 0.000 0.250 53 K C -0.551 176.055 176.600 0.009 0.000 0.952 53 K CA -0.501 55.771 56.287 -0.025 0.000 0.857 53 K CB 2.132 34.644 32.500 0.021 0.000 1.123 53 K HN 0.568 nan 8.250 nan 0.000 0.433 54 T N 4.669 119.229 114.554 0.010 0.000 2.729 54 T HA 0.338 4.689 4.350 0.001 0.000 0.296 54 T C 0.536 175.264 174.700 0.047 0.000 0.928 54 T CA -0.461 61.664 62.100 0.042 0.000 1.045 54 T CB 0.119 69.013 68.868 0.044 0.000 0.902 54 T HN 0.309 nan 8.240 nan 0.000 0.500 55 L N 3.645 124.900 121.223 0.054 0.000 2.985 55 L HA 0.680 5.020 4.340 0.001 0.000 0.201 55 L C 0.210 177.125 176.870 0.075 0.000 1.291 55 L CA -0.661 54.209 54.840 0.051 0.000 1.141 55 L CB 0.854 42.918 42.059 0.008 0.000 2.131 55 L HN 0.766 nan 8.230 nan 0.000 0.538 56 E N -0.741 119.515 120.200 0.094 0.000 2.522 56 E HA 0.286 4.637 4.350 0.001 0.000 0.315 56 E C -1.818 174.903 176.600 0.201 0.000 0.917 56 E CA -0.344 56.131 56.400 0.125 0.000 0.796 56 E CB 1.419 31.173 29.700 0.090 0.000 1.323 56 E HN 0.489 nan 8.360 nan 0.000 0.397 57 H N 2.360 121.486 119.070 0.093 0.000 3.154 57 H HA 0.345 4.901 4.556 0.001 0.000 0.330 57 H C -0.928 174.511 175.328 0.184 0.000 1.033 57 H CA -0.515 55.593 56.048 0.100 0.000 1.393 57 H CB 0.559 30.351 29.762 0.049 0.000 1.951 57 H HN 0.550 nan 8.280 nan 0.000 0.466 58 R N 3.453 123.832 120.500 -0.202 0.000 3.416 58 R HA -0.204 4.136 4.340 0.001 0.000 0.263 58 R C 1.002 177.269 176.300 -0.055 0.000 1.053 58 R CA 1.165 57.187 56.100 -0.130 0.000 0.705 58 R CB -1.754 28.456 30.300 -0.150 0.000 1.124 58 R HN 1.224 nan 8.270 nan 0.000 0.444 59 G N -1.564 107.186 108.800 -0.082 0.000 2.184 59 G HA2 -0.360 3.601 3.960 0.001 0.000 0.264 59 G HA3 -0.360 3.601 3.960 0.001 0.000 0.264 59 G C 0.119 174.861 174.900 -0.263 0.000 0.975 59 G CA 0.427 45.410 45.100 -0.195 0.000 0.642 59 G HN 0.351 nan 8.290 nan 0.000 0.536 60 F N 0.870 120.817 119.950 -0.006 0.000 2.399 60 F HA 0.601 5.129 4.527 0.001 0.000 0.334 60 F C 0.773 176.593 175.800 0.033 0.000 1.097 60 F CA -0.654 57.355 58.000 0.015 0.000 1.076 60 F CB 1.435 40.446 39.000 0.018 0.000 1.162 60 F HN -0.148 nan 8.300 nan 0.000 0.495 61 K N 4.508 125.045 120.400 0.229 0.000 2.264 61 K HA 0.447 4.767 4.320 0.001 0.000 0.277 61 K C -1.117 175.581 176.600 0.162 0.000 1.067 61 K CA -0.147 56.233 56.287 0.155 0.000 0.900 61 K CB 0.746 33.312 32.500 0.110 0.000 1.124 61 K HN 0.493 nan 8.250 nan 0.000 0.469 62 L N 3.800 125.099 121.223 0.127 0.000 2.264 62 L HA 0.295 4.636 4.340 0.001 0.000 0.287 62 L C -0.537 176.393 176.870 0.099 0.000 1.039 62 L CA -0.677 54.217 54.840 0.090 0.000 0.829 62 L CB 0.541 42.613 42.059 0.023 0.000 1.211 62 L HN 0.591 nan 8.230 nan 0.000 0.427 63 N N 5.200 123.988 118.700 0.146 0.000 2.415 63 N HA 0.419 5.160 4.740 0.001 0.000 0.246 63 N C -0.793 174.892 175.510 0.292 0.000 1.078 63 N CA -0.234 52.939 53.050 0.205 0.000 0.942 63 N CB 0.942 39.598 38.487 0.282 0.000 1.140 63 N HN 0.466 nan 8.380 nan 0.000 0.501 64 I N 1.922 122.621 120.570 0.215 0.000 2.339 64 I HA 0.304 4.475 4.170 0.001 0.000 0.290 64 I C -0.688 175.590 176.117 0.269 0.000 0.994 64 I CA -0.732 60.719 61.300 0.252 0.000 1.191 64 I CB 0.793 38.884 38.000 0.151 0.000 1.343 64 I HN 0.342 nan 8.210 nan 0.000 0.458 65 W N 4.892 126.228 121.300 0.061 0.000 2.349 65 W HA 0.343 5.004 4.660 0.001 0.000 0.309 65 W C -0.172 176.355 176.519 0.012 0.000 1.083 65 W CA -0.715 56.661 57.345 0.052 0.000 1.224 65 W CB 0.822 30.294 29.460 0.021 0.000 1.256 65 W HN 0.342 nan 8.180 nan 0.000 0.461 66 D N 2.792 123.303 120.400 0.185 0.000 2.414 66 D HA 0.456 5.097 4.640 0.001 0.000 0.232 66 D C -1.358 174.986 176.300 0.072 0.000 1.070 66 D CA -0.374 53.682 54.000 0.092 0.000 0.839 66 D CB 1.152 41.992 40.800 0.066 0.000 1.079 66 D HN 0.053 nan 8.370 nan 0.000 0.521 67 V N 3.340 123.246 119.914 -0.012 0.000 2.435 67 V HA 0.657 4.778 4.120 0.001 0.000 0.290 67 V C 1.403 177.561 176.094 0.105 0.000 1.030 67 V CA -0.925 61.373 62.300 -0.003 0.000 0.881 67 V CB 1.454 33.163 31.823 -0.190 0.000 0.983 67 V HN 0.727 nan 8.190 nan 0.000 0.445 68 G N 2.944 111.859 108.800 0.193 0.000 2.224 68 G HA2 0.291 4.252 3.960 0.001 0.000 0.239 68 G HA3 0.291 4.252 3.960 0.001 0.000 0.239 68 G C 0.948 176.107 174.900 0.432 0.000 1.240 68 G CA 0.310 45.547 45.100 0.228 0.000 0.896 68 G HN 1.181 nan 8.290 nan 0.000 0.496 69 G N 0.943 109.951 108.800 0.346 0.000 3.126 69 G HA2 0.111 4.071 3.960 0.001 0.000 0.224 69 G HA3 0.111 4.071 3.960 0.001 0.000 0.224 69 G C 0.693 175.739 174.900 0.245 0.000 1.142 69 G CA -0.231 45.166 45.100 0.495 0.000 0.759 69 G HN 0.720 nan 8.290 nan 0.000 0.550 70 Q N 0.617 120.511 119.800 0.156 0.000 2.304 70 Q HA 0.048 4.389 4.340 0.001 0.000 0.301 70 Q C 1.614 177.628 176.000 0.024 0.000 1.063 70 Q CA 0.129 55.978 55.803 0.077 0.000 0.947 70 Q CB 0.681 29.459 28.738 0.067 0.000 1.201 70 Q HN 0.306 nan 8.270 nan 0.000 0.389 71 K N 1.507 121.905 120.400 -0.003 0.000 2.074 71 K HA -0.202 4.119 4.320 0.001 0.000 0.209 71 K C 1.708 178.271 176.600 -0.063 0.000 1.048 71 K CA 1.906 58.160 56.287 -0.055 0.000 0.926 71 K CB -0.061 32.423 32.500 -0.028 0.000 0.713 71 K HN 0.724 nan 8.250 nan 0.000 0.444 72 S N -0.113 115.584 115.700 -0.006 0.000 2.595 72 S HA -0.033 4.438 4.470 0.001 0.000 0.235 72 S C 1.496 176.153 174.600 0.096 0.000 0.974 72 S CA 0.596 58.814 58.200 0.030 0.000 0.942 72 S CB -0.217 63.010 63.200 0.044 0.000 0.766 72 S HN 0.320 nan 8.310 nan 0.000 0.536 73 L N -0.532 120.729 121.223 0.063 0.000 2.609 73 L HA 0.350 4.690 4.340 0.001 0.000 0.230 73 L C 2.587 179.474 176.870 0.028 0.000 1.087 73 L CA -0.139 54.806 54.840 0.175 0.000 0.874 73 L CB -0.158 42.001 42.059 0.165 0.000 1.114 73 L HN 0.147 nan 8.230 nan 0.000 0.488 74 R N 0.665 120.937 120.500 -0.379 0.000 2.159 74 R HA -0.134 4.207 4.340 0.001 0.000 0.237 74 R C 2.502 178.455 176.300 -0.579 0.000 1.131 74 R CA 1.567 57.044 56.100 -1.037 0.000 0.982 74 R CB -0.291 29.373 30.300 -1.060 0.000 0.868 74 R HN 0.424 nan 8.270 nan 0.000 0.453 75 S N -0.390 115.097 115.700 -0.356 0.000 2.474 75 S HA -0.133 4.338 4.470 0.001 0.000 0.235 75 S C 1.386 175.736 174.600 -0.418 0.000 0.997 75 S CA 0.737 58.700 58.200 -0.395 0.000 0.949 75 S CB -0.242 62.653 63.200 -0.509 0.000 0.766 75 S HN 0.390 nan 8.310 nan 0.000 0.517 76 Y N -0.698 119.599 120.300 -0.006 0.000 2.482 76 Y HA 0.262 4.813 4.550 0.001 0.000 0.270 76 Y C 1.640 177.691 175.900 0.251 0.000 1.152 76 Y CA -0.834 57.328 58.100 0.103 0.000 1.292 76 Y CB -0.383 38.191 38.460 0.189 0.000 1.070 76 Y HN 0.205 nan 8.280 nan 0.000 0.528 77 W N 1.781 123.155 121.300 0.124 0.000 2.325 77 W HA -0.226 4.434 4.660 0.001 0.000 0.299 77 W C 2.369 178.571 176.519 -0.528 0.000 1.215 77 W CA 1.721 59.100 57.345 0.057 0.000 1.244 77 W CB -0.795 28.761 29.460 0.159 0.000 1.140 77 W HN 0.249 nan 8.180 nan 0.000 0.523 78 R N 0.259 120.336 120.500 -0.705 0.000 2.193 78 R HA -0.094 4.247 4.340 0.001 0.000 0.229 78 R C 1.183 177.019 176.300 -0.774 0.000 1.110 78 R CA 1.539 56.751 56.100 -1.482 0.000 0.988 78 R CB -1.032 28.883 30.300 -0.642 0.000 0.871 78 R HN 0.027 nan 8.270 nan 0.000 0.458 79 N N 0.108 118.499 118.700 -0.515 0.000 2.571 79 N HA -0.091 4.649 4.740 0.001 0.000 0.189 79 N C -0.174 174.757 175.510 -0.964 0.000 1.154 79 N CA 0.823 53.483 53.050 -0.651 0.000 0.907 79 N CB 0.096 38.184 38.487 -0.665 0.000 0.977 79 N HN 0.476 nan 8.380 nan 0.000 0.449 80 Y N -2.137 117.979 120.300 -0.306 0.000 2.563 80 Y HA 0.273 4.823 4.550 0.001 0.000 0.250 80 Y C 1.011 176.844 175.900 -0.111 0.000 1.126 80 Y CA -0.604 57.325 58.100 -0.286 0.000 1.231 80 Y CB 0.067 38.388 38.460 -0.232 0.000 1.288 80 Y HN -0.156 nan 8.280 nan 0.000 0.537 81 F N 0.876 120.796 119.950 -0.050 0.000 2.206 81 F HA -0.022 4.506 4.527 0.001 0.000 0.298 81 F C 1.383 177.123 175.800 -0.101 0.000 1.090 81 F CA 0.353 58.323 58.000 -0.050 0.000 1.323 81 F CB -0.662 38.332 39.000 -0.009 0.000 1.028 81 F HN -0.029 nan 8.300 nan 0.000 0.492 82 E N 0.587 120.823 120.200 0.059 0.000 2.465 82 E HA 0.047 4.398 4.350 0.001 0.000 0.260 82 E C 0.513 177.065 176.600 -0.080 0.000 0.980 82 E CA 0.432 56.820 56.400 -0.021 0.000 0.927 82 E CB 0.186 29.850 29.700 -0.059 0.000 0.934 82 E HN 0.214 nan 8.360 nan 0.000 0.459 83 S N 2.222 117.889 115.700 -0.055 0.000 3.783 83 S HA -0.149 4.322 4.470 0.001 0.000 0.360 83 S C -0.366 174.188 174.600 -0.075 0.000 1.006 83 S CA 0.917 59.079 58.200 -0.063 0.000 1.115 83 S CB -1.693 61.465 63.200 -0.071 0.000 0.893 83 S HN 0.565 nan 8.310 nan 0.000 0.475 84 T N 1.866 116.388 114.554 -0.054 0.000 2.753 84 T HA 0.244 4.595 4.350 0.001 0.000 0.297 84 T C 0.863 175.544 174.700 -0.031 0.000 0.981 84 T CA -0.729 61.342 62.100 -0.048 0.000 0.956 84 T CB 1.015 69.862 68.868 -0.034 0.000 0.936 84 T HN 0.173 nan 8.240 nan 0.000 0.463 85 D N 2.566 122.951 120.400 -0.026 0.000 2.249 85 D HA 0.105 4.745 4.640 0.001 0.000 0.205 85 D C 1.099 177.380 176.300 -0.032 0.000 0.962 85 D CA 0.530 54.512 54.000 -0.030 0.000 0.860 85 D CB 0.535 41.316 40.800 -0.030 0.000 0.955 85 D HN 0.668 nan 8.370 nan 0.000 0.505 86 G N 0.695 109.485 108.800 -0.017 0.000 2.753 86 G HA2 0.446 4.406 3.960 0.001 0.000 0.295 86 G HA3 0.446 4.406 3.960 0.001 0.000 0.295 86 G C -1.770 173.144 174.900 0.024 0.000 1.437 86 G CA -0.549 44.552 45.100 0.001 0.000 1.094 86 G HN 0.026 nan 8.290 nan 0.000 0.540 87 L N 2.745 123.988 121.223 0.033 0.000 2.282 87 L HA 0.714 5.055 4.340 0.001 0.000 0.288 87 L C -0.490 176.435 176.870 0.093 0.000 1.033 87 L CA -0.749 54.114 54.840 0.039 0.000 0.807 87 L CB 0.993 43.037 42.059 -0.026 0.000 1.209 87 L HN 0.425 nan 8.230 nan 0.000 0.423 88 I N 5.575 126.216 120.570 0.118 0.000 2.328 88 I HA 0.192 4.363 4.170 0.001 0.000 0.287 88 I C -0.951 175.291 176.117 0.209 0.000 1.012 88 I CA -0.317 61.074 61.300 0.152 0.000 1.195 88 I CB 0.928 39.041 38.000 0.188 0.000 1.350 88 I HN 0.642 nan 8.210 nan 0.000 0.464 89 W N 8.197 129.498 121.300 0.003 0.000 2.314 89 W HA 0.533 5.194 4.660 0.001 0.000 0.310 89 W C -1.477 175.083 176.519 0.069 0.000 1.075 89 W CA -0.590 56.756 57.345 0.001 0.000 1.253 89 W CB 1.434 30.875 29.460 -0.031 0.000 1.238 89 W HN 0.128 nan 8.180 nan 0.000 0.440 90 V N 7.109 126.796 119.914 -0.378 0.000 2.472 90 V HA 0.375 4.496 4.120 0.001 0.000 0.290 90 V C -0.095 175.759 176.094 -0.401 0.000 1.037 90 V CA -0.698 61.473 62.300 -0.216 0.000 0.908 90 V CB 1.450 33.205 31.823 -0.114 0.000 0.985 90 V HN 0.271 nan 8.190 nan 0.000 0.454 91 V N 3.078 122.904 119.914 -0.146 0.000 2.531 91 V HA 0.343 4.464 4.120 0.001 0.000 0.301 91 V C -0.397 175.672 176.094 -0.042 0.000 1.034 91 V CA -0.705 61.538 62.300 -0.094 0.000 0.865 91 V CB 2.024 33.866 31.823 0.031 0.000 0.995 91 V HN 0.906 nan 8.190 nan 0.000 0.424 92 D N 3.025 123.398 120.400 -0.045 0.000 2.359 92 D HA 0.113 4.754 4.640 0.001 0.000 0.250 92 D C 1.215 177.514 176.300 -0.002 0.000 1.264 92 D CA 0.312 54.297 54.000 -0.027 0.000 0.911 92 D CB 1.374 42.158 40.800 -0.027 0.000 1.056 92 D HN 0.492 nan 8.370 nan 0.000 0.499 93 S N 2.672 118.374 115.700 0.003 0.000 2.419 93 S HA -0.143 4.328 4.470 0.001 0.000 0.235 93 S C 1.743 176.350 174.600 0.011 0.000 1.019 93 S CA 1.038 59.247 58.200 0.015 0.000 0.982 93 S CB 0.119 63.329 63.200 0.017 0.000 0.789 93 S HN 0.663 nan 8.310 nan 0.000 0.490 94 A N 0.725 123.547 122.820 0.003 0.000 2.218 94 A HA 0.105 4.426 4.320 0.001 0.000 0.209 94 A C 0.955 178.542 177.584 0.005 0.000 1.168 94 A CA 0.183 52.222 52.037 0.003 0.000 0.804 94 A CB -0.070 18.928 19.000 -0.003 0.000 0.834 94 A HN 0.266 nan 8.150 nan 0.000 0.482 95 D N 0.649 121.054 120.400 0.008 0.000 2.845 95 D HA 0.101 4.742 4.640 0.001 0.000 0.235 95 D C 1.383 177.695 176.300 0.020 0.000 1.158 95 D CA -0.230 53.778 54.000 0.012 0.000 0.990 95 D CB -0.018 40.789 40.800 0.012 0.000 1.094 95 D HN 0.293 nan 8.370 nan 0.000 0.486 96 R N 0.777 121.288 120.500 0.017 0.000 2.120 96 R HA -0.171 4.170 4.340 0.001 0.000 0.234 96 R C 1.837 178.150 176.300 0.021 0.000 1.123 96 R CA 0.700 56.811 56.100 0.019 0.000 0.975 96 R CB -0.517 29.792 30.300 0.014 0.000 0.866 96 R HN 0.490 nan 8.270 nan 0.000 0.446 97 Q N 1.315 121.127 119.800 0.020 0.000 2.435 97 Q HA -0.023 4.318 4.340 0.001 0.000 0.207 97 Q C 1.109 177.125 176.000 0.026 0.000 0.956 97 Q CA 0.817 56.632 55.803 0.020 0.000 0.917 97 Q CB 0.275 29.022 28.738 0.015 0.000 0.997 97 Q HN 0.266 nan 8.270 nan 0.000 0.497 98 R N -0.684 119.836 120.500 0.034 0.000 2.509 98 R HA 0.171 4.512 4.340 0.001 0.000 0.300 98 R C 1.226 177.565 176.300 0.065 0.000 0.985 98 R CA -0.300 55.829 56.100 0.048 0.000 1.092 98 R CB 0.291 30.621 30.300 0.050 0.000 1.237 98 R HN 0.210 nan 8.270 nan 0.000 0.546 99 M N 0.926 120.560 119.600 0.056 0.000 2.202 99 M HA -0.139 4.342 4.480 0.001 0.000 0.262 99 M C 1.998 178.336 176.300 0.063 0.000 1.063 99 M CA 1.720 57.059 55.300 0.064 0.000 1.097 99 M CB -0.300 32.326 32.600 0.043 0.000 1.382 99 M HN 0.021 nan 8.290 nan 0.000 0.413 100 Q N -0.654 119.174 119.800 0.047 0.000 2.123 100 Q HA -0.172 4.169 4.340 0.001 0.000 0.199 100 Q C 1.619 177.650 176.000 0.051 0.000 0.966 100 Q CA 1.833 57.658 55.803 0.037 0.000 0.845 100 Q CB -0.029 28.724 28.738 0.025 0.000 0.907 100 Q HN 0.548 nan 8.270 nan 0.000 0.439 101 D N -1.534 118.909 120.400 0.071 0.000 2.183 101 D HA -0.119 4.522 4.640 0.001 0.000 0.205 101 D C 1.789 178.183 176.300 0.157 0.000 0.962 101 D CA 0.849 54.902 54.000 0.089 0.000 0.849 101 D CB -0.299 40.549 40.800 0.080 0.000 0.978 101 D HN 0.356 nan 8.370 nan 0.000 0.488 102 C N 0.330 119.751 119.300 0.202 0.000 2.413 102 C HA -0.094 4.367 4.460 0.001 0.000 0.277 102 C C 2.491 177.643 174.990 0.271 0.000 1.265 102 C CA 1.027 60.266 59.018 0.369 0.000 1.752 102 C CB -1.117 26.815 27.740 0.320 0.000 1.998 102 C HN 0.379 nan 8.230 nan 0.000 0.489 103 Q N 0.781 120.648 119.800 0.112 0.000 2.016 103 Q HA -0.183 4.158 4.340 0.001 0.000 0.200 103 Q C 2.634 178.604 176.000 -0.051 0.000 0.978 103 Q CA 1.516 57.315 55.803 -0.007 0.000 0.833 103 Q CB -0.662 28.069 28.738 -0.011 0.000 0.895 103 Q HN 0.691 nan 8.270 nan 0.000 0.427 104 R N 0.667 121.165 120.500 -0.002 0.000 2.091 104 R HA -0.190 4.151 4.340 0.001 0.000 0.238 104 R C 1.776 178.064 176.300 -0.020 0.000 1.136 104 R CA 1.964 58.057 56.100 -0.012 0.000 0.959 104 R CB -0.244 30.064 30.300 0.013 0.000 0.856 104 R HN 0.163 nan 8.270 nan 0.000 0.437 105 E N 0.594 120.820 120.200 0.042 0.000 2.072 105 E HA -0.139 4.212 4.350 0.001 0.000 0.191 105 E C 1.907 178.395 176.600 -0.186 0.000 0.985 105 E CA 0.989 57.447 56.400 0.096 0.000 0.801 105 E CB -0.408 29.551 29.700 0.431 0.000 0.750 105 E HN 0.257 nan 8.360 nan 0.000 0.452 106 L N 0.641 121.536 121.223 -0.547 0.000 2.046 106 L HA -0.168 4.172 4.340 0.001 0.000 0.208 106 L C 2.227 178.800 176.870 -0.495 0.000 1.077 106 L CA 1.875 56.141 54.840 -0.956 0.000 0.747 106 L CB -0.775 40.589 42.059 -1.159 0.000 0.896 106 L HN 0.135 nan 8.230 nan 0.000 0.432 107 Q N -0.216 119.402 119.800 -0.304 0.000 2.084 107 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 107 Q C 2.364 178.279 176.000 -0.142 0.000 0.978 107 Q CA 2.342 58.027 55.803 -0.197 0.000 0.844 107 Q CB -0.511 28.149 28.738 -0.131 0.000 0.898 107 Q HN 0.743 nan 8.270 nan 0.000 0.426 108 S N -0.530 115.109 115.700 -0.101 0.000 2.423 108 S HA -0.092 4.379 4.470 0.001 0.000 0.231 108 S C 1.937 176.507 174.600 -0.051 0.000 1.014 108 S CA 1.038 59.212 58.200 -0.043 0.000 0.965 108 S CB -0.527 62.678 63.200 0.008 0.000 0.785 108 S HN 0.447 nan 8.310 nan 0.000 0.495 109 L N 0.578 121.732 121.223 -0.114 0.000 2.141 109 L HA 0.059 4.400 4.340 0.001 0.000 0.209 109 L C 2.348 179.060 176.870 -0.263 0.000 1.094 109 L CA 1.007 55.727 54.840 -0.200 0.000 0.763 109 L CB -0.543 41.364 42.059 -0.253 0.000 0.908 109 L HN 0.340 nan 8.230 nan 0.000 0.437 110 L N -0.362 120.722 121.223 -0.232 0.000 2.395 110 L HA -0.059 4.282 4.340 0.001 0.000 0.218 110 L C 2.079 178.965 176.870 0.028 0.000 1.130 110 L CA 0.351 55.087 54.840 -0.173 0.000 0.826 110 L CB -0.296 41.653 42.059 -0.183 0.000 0.941 110 L HN 0.232 nan 8.230 nan 0.000 0.451 111 V N -4.022 115.878 119.914 -0.023 0.000 3.647 111 V HA 0.118 4.239 4.120 0.001 0.000 0.279 111 V C 0.739 176.830 176.094 -0.005 0.000 1.314 111 V CA -0.217 62.085 62.300 0.004 0.000 1.125 111 V CB -0.303 31.517 31.823 -0.006 0.000 0.907 111 V HN 0.127 nan 8.190 nan 0.000 0.434 112 E N 1.520 121.695 120.200 -0.043 0.000 2.324 112 E HA 0.092 4.443 4.350 0.001 0.000 0.271 112 E C 1.269 177.847 176.600 -0.036 0.000 1.028 112 E CA 0.351 56.721 56.400 -0.051 0.000 0.890 112 E CB 1.017 30.597 29.700 -0.200 0.000 1.004 112 E HN 0.523 nan 8.360 nan 0.000 0.431 113 E N 3.740 123.943 120.200 0.005 0.000 2.077 113 E HA -0.229 4.122 4.350 0.001 0.000 0.193 113 E C 1.389 177.990 176.600 0.001 0.000 0.989 113 E CA 0.879 57.283 56.400 0.006 0.000 0.800 113 E CB 0.167 29.876 29.700 0.016 0.000 0.746 113 E HN 0.423 nan 8.360 nan 0.000 0.452 114 R N -0.249 120.265 120.500 0.023 0.000 2.285 114 R HA 0.001 4.342 4.340 0.001 0.000 0.213 114 R C 1.616 177.901 176.300 -0.026 0.000 1.068 114 R CA 0.566 56.684 56.100 0.030 0.000 1.004 114 R CB 0.109 30.486 30.300 0.129 0.000 0.873 114 R HN 0.225 nan 8.270 nan 0.000 0.467 115 L N -0.891 120.275 121.223 -0.096 0.000 2.667 115 L HA 0.268 4.609 4.340 0.001 0.000 0.232 115 L C 1.817 178.725 176.870 0.063 0.000 1.138 115 L CA -0.190 54.586 54.840 -0.106 0.000 0.921 115 L CB 0.255 42.127 42.059 -0.311 0.000 1.180 115 L HN 0.133 nan 8.230 nan 0.000 0.487 116 A N 0.810 123.650 122.820 0.033 0.000 1.958 116 A HA -0.189 4.132 4.320 0.001 0.000 0.221 116 A C 2.242 179.800 177.584 -0.044 0.000 1.178 116 A CA 2.182 54.222 52.037 0.004 0.000 0.642 116 A CB -0.726 18.248 19.000 -0.043 0.000 0.816 116 A HN 0.457 nan 8.150 nan 0.000 0.453 117 G N -1.286 107.506 108.800 -0.014 0.000 2.662 117 G HA2 0.390 4.350 3.960 0.001 0.000 0.212 117 G HA3 0.390 4.350 3.960 0.001 0.000 0.212 117 G C 0.761 175.663 174.900 0.002 0.000 1.141 117 G CA 0.601 45.675 45.100 -0.042 0.000 0.797 117 G HN 0.851 nan 8.290 nan 0.000 0.531 118 A N 0.660 123.523 122.820 0.071 0.000 2.531 118 A HA 0.459 4.780 4.320 0.001 0.000 0.236 118 A C 0.671 178.326 177.584 0.118 0.000 1.062 118 A CA 0.295 52.368 52.037 0.061 0.000 0.760 118 A CB -0.008 19.002 19.000 0.016 0.000 0.995 118 A HN 0.160 nan 8.150 nan 0.000 0.501 119 T N 2.232 116.816 114.554 0.051 0.000 2.907 119 T HA 0.389 4.739 4.350 0.001 0.000 0.298 119 T C -0.168 174.640 174.700 0.180 0.000 1.017 119 T CA 0.090 62.251 62.100 0.102 0.000 1.118 119 T CB 0.568 69.412 68.868 -0.039 0.000 0.948 119 T HN 0.550 nan 8.240 nan 0.000 0.531 120 L N 4.756 126.171 121.223 0.320 0.000 2.280 120 L HA 0.654 4.995 4.340 0.001 0.000 0.287 120 L C -1.138 175.957 176.870 0.374 0.000 1.023 120 L CA -0.853 54.146 54.840 0.265 0.000 0.819 120 L CB 0.989 43.150 42.059 0.169 0.000 1.212 120 L HN 0.516 nan 8.230 nan 0.000 0.420 121 L N 6.509 127.877 121.223 0.241 0.000 2.305 121 L HA 0.639 4.980 4.340 0.001 0.000 0.284 121 L C -1.069 175.792 176.870 -0.015 0.000 1.013 121 L CA -0.045 54.850 54.840 0.092 0.000 0.819 121 L CB 1.248 43.320 42.059 0.022 0.000 1.227 121 L HN 0.563 nan 8.230 nan 0.000 0.417 122 I N 5.856 126.401 120.570 -0.041 0.000 2.321 122 I HA 0.309 4.480 4.170 0.001 0.000 0.291 122 I C -0.829 175.269 176.117 -0.031 0.000 0.998 122 I CA 0.084 61.413 61.300 0.050 0.000 1.227 122 I CB 0.924 38.991 38.000 0.112 0.000 1.368 122 I HN 0.394 nan 8.210 nan 0.000 0.466 123 F N 5.460 125.465 119.950 0.091 0.000 2.313 123 F HA 0.486 5.013 4.527 0.001 0.000 0.369 123 F C 0.746 176.555 175.800 0.016 0.000 1.109 123 F CA -1.041 56.986 58.000 0.045 0.000 1.132 123 F CB 1.103 40.120 39.000 0.028 0.000 1.291 123 F HN 0.499 nan 8.300 nan 0.000 0.496 124 A N 4.984 127.939 122.820 0.226 0.000 2.906 124 A HA 0.118 4.439 4.320 0.001 0.000 0.289 124 A C 0.680 178.317 177.584 0.088 0.000 1.675 124 A CA -0.269 51.842 52.037 0.124 0.000 1.372 124 A CB -0.806 18.251 19.000 0.095 0.000 1.091 124 A HN 0.809 nan 8.150 nan 0.000 0.579 125 N N 1.252 119.981 118.700 0.048 0.000 2.354 125 N HA 0.111 4.851 4.740 0.001 0.000 0.246 125 N C -0.209 175.284 175.510 -0.028 0.000 1.285 125 N CA -0.137 52.899 53.050 -0.024 0.000 0.925 125 N CB 0.184 38.627 38.487 -0.073 0.000 1.174 125 N HN 0.545 nan 8.380 nan 0.000 0.478 126 K N 0.297 120.666 120.400 -0.051 0.000 3.192 126 K HA -0.158 4.163 4.320 0.001 0.000 0.278 126 K C 0.277 176.864 176.600 -0.023 0.000 1.164 126 K CA 0.175 56.437 56.287 -0.041 0.000 0.816 126 K CB -1.026 31.452 32.500 -0.036 0.000 1.256 126 K HN 0.639 nan 8.250 nan 0.000 0.497 127 Q N 0.811 120.601 119.800 -0.018 0.000 2.437 127 Q HA -0.135 4.206 4.340 0.001 0.000 0.210 127 Q C 1.534 177.528 176.000 -0.010 0.000 0.972 127 Q CA 1.690 57.490 55.803 -0.006 0.000 0.903 127 Q CB -0.047 28.694 28.738 0.003 0.000 0.967 127 Q HN 0.659 nan 8.270 nan 0.000 0.486 128 D N -0.623 119.765 120.400 -0.020 0.000 2.348 128 D HA -0.099 4.542 4.640 0.001 0.000 0.216 128 D C 0.437 176.727 176.300 -0.016 0.000 0.970 128 D CA 0.132 54.120 54.000 -0.020 0.000 0.889 128 D CB 0.097 40.879 40.800 -0.029 0.000 0.912 128 D HN 0.193 nan 8.370 nan 0.000 0.524 129 L N 1.996 123.210 121.223 -0.015 0.000 2.305 129 L HA 0.174 4.515 4.340 0.001 0.000 0.281 129 L C -1.090 175.776 176.870 -0.006 0.000 1.085 129 L CA -1.722 53.111 54.840 -0.012 0.000 0.813 129 L CB 1.451 43.502 42.059 -0.013 0.000 1.157 129 L HN -0.228 nan 8.230 nan 0.000 0.436 130 P HA -0.118 nan 4.420 nan 0.000 0.220 130 P C 1.180 178.480 177.300 -0.000 0.000 1.148 130 P CA 0.985 64.084 63.100 -0.002 0.000 0.803 130 P CB 0.264 31.962 31.700 -0.003 0.000 0.782 131 G N -0.148 108.651 108.800 -0.001 0.000 2.813 131 G HA2 0.176 4.137 3.960 0.001 0.000 0.209 131 G HA3 0.176 4.137 3.960 0.001 0.000 0.209 131 G C 0.705 175.607 174.900 0.003 0.000 1.150 131 G CA 0.242 45.343 45.100 0.001 0.000 0.785 131 G HN 0.466 nan 8.290 nan 0.000 0.535 132 A N 0.500 123.321 122.820 0.002 0.000 2.524 132 A HA 0.469 4.790 4.320 0.001 0.000 0.250 132 A C 0.426 178.015 177.584 0.010 0.000 1.078 132 A CA -0.173 51.867 52.037 0.005 0.000 0.761 132 A CB 0.115 19.116 19.000 0.003 0.000 1.012 132 A HN 0.297 nan 8.150 nan 0.000 0.500 133 L N 2.719 123.950 121.223 0.013 0.000 2.461 133 L HA 0.169 4.510 4.340 0.001 0.000 0.272 133 L C 1.391 178.273 176.870 0.020 0.000 1.197 133 L CA -0.134 54.716 54.840 0.016 0.000 0.836 133 L CB 0.750 42.821 42.059 0.019 0.000 1.105 133 L HN 0.954 nan 8.230 nan 0.000 0.477 134 S N 0.963 116.675 115.700 0.020 0.000 2.589 134 S HA 0.054 4.525 4.470 0.001 0.000 0.265 134 S C 1.130 175.747 174.600 0.030 0.000 1.342 134 S CA -0.384 57.830 58.200 0.023 0.000 1.005 134 S CB 1.239 64.451 63.200 0.020 0.000 0.909 134 S HN 0.618 nan 8.310 nan 0.000 0.555 135 S N 1.966 117.687 115.700 0.035 0.000 2.370 135 S HA -0.133 4.337 4.470 0.001 0.000 0.226 135 S C 1.843 176.469 174.600 0.043 0.000 1.033 135 S CA 1.394 59.621 58.200 0.045 0.000 1.011 135 S CB -0.769 62.460 63.200 0.049 0.000 0.852 135 S HN 0.764 nan 8.310 nan 0.000 0.457 136 N N 2.054 120.777 118.700 0.038 0.000 2.069 136 N HA -0.048 4.692 4.740 0.001 0.000 0.191 136 N C 1.840 177.366 175.510 0.028 0.000 1.031 136 N CA 1.428 54.501 53.050 0.038 0.000 0.852 136 N CB -0.777 37.728 38.487 0.031 0.000 1.018 136 N HN 0.426 nan 8.380 nan 0.000 0.423 137 A N 0.899 123.733 122.820 0.023 0.000 1.908 137 A HA -0.082 4.239 4.320 0.001 0.000 0.218 137 A C 2.326 179.918 177.584 0.015 0.000 1.181 137 A CA 1.090 53.137 52.037 0.017 0.000 0.627 137 A CB -0.712 18.298 19.000 0.017 0.000 0.818 137 A HN 0.255 nan 8.150 nan 0.000 0.445 138 I N -1.119 119.463 120.570 0.020 0.000 2.394 138 I HA -0.197 3.974 4.170 0.001 0.000 0.251 138 I C 2.632 178.745 176.117 -0.007 0.000 1.136 138 I CA 1.412 62.724 61.300 0.020 0.000 1.425 138 I CB -0.249 37.775 38.000 0.039 0.000 1.079 138 I HN 0.363 nan 8.210 nan 0.000 0.425 139 R N 1.287 121.783 120.500 -0.007 0.000 2.075 139 R HA -0.221 4.120 4.340 0.001 0.000 0.232 139 R C 2.264 178.530 176.300 -0.056 0.000 1.126 139 R CA 1.782 57.854 56.100 -0.047 0.000 0.963 139 R CB -0.236 30.087 30.300 0.037 0.000 0.858 139 R HN 0.476 nan 8.270 nan 0.000 0.435 140 E N 0.577 120.767 120.200 -0.016 0.000 2.012 140 E HA -0.122 4.228 4.350 0.001 0.000 0.197 140 E C 0.348 176.930 176.600 -0.030 0.000 1.007 140 E CA 1.280 57.672 56.400 -0.014 0.000 0.816 140 E CB -0.266 29.435 29.700 0.001 0.000 0.762 140 E HN 0.122 nan 8.360 nan 0.000 0.451 141 V N 1.642 121.544 119.914 -0.020 0.000 3.287 141 V HA -0.115 4.006 4.120 0.001 0.000 0.306 141 V C 1.645 177.709 176.094 -0.049 0.000 1.103 141 V CA 1.087 63.375 62.300 -0.021 0.000 1.159 141 V CB 0.855 32.679 31.823 0.001 0.000 1.036 141 V HN 0.633 nan 8.190 nan 0.000 0.487 142 L N -0.380 120.810 121.223 -0.054 0.000 5.308 142 L HA -0.278 4.063 4.340 0.001 0.000 0.421 142 L C 1.212 177.984 176.870 -0.162 0.000 0.927 142 L CA 1.114 55.892 54.840 -0.105 0.000 1.529 142 L CB -1.919 40.075 42.059 -0.109 0.000 1.599 142 L HN 1.130 nan 8.230 nan 0.000 0.629 143 E N 0.047 120.169 120.200 -0.130 0.000 2.149 143 E HA -0.250 4.101 4.350 0.001 0.000 0.191 143 E C 0.557 177.026 176.600 -0.219 0.000 1.384 143 E CA 0.905 57.227 56.400 -0.130 0.000 0.698 143 E CB -1.637 28.012 29.700 -0.084 0.000 1.086 143 E HN 0.729 nan 8.360 nan 0.000 0.338 144 L N 0.163 121.171 121.223 -0.359 0.000 2.141 144 L HA -0.143 4.198 4.340 0.001 0.000 0.209 144 L C 1.954 178.558 176.870 -0.443 0.000 1.094 144 L CA 1.460 55.846 54.840 -0.757 0.000 0.763 144 L CB -0.359 40.883 42.059 -1.363 0.000 0.908 144 L HN 0.156 nan 8.230 nan 0.000 0.437 145 D N -0.019 120.352 120.400 -0.048 0.000 2.265 145 D HA -0.133 4.507 4.640 0.001 0.000 0.208 145 D C 2.040 178.428 176.300 0.147 0.000 0.977 145 D CA 1.419 55.546 54.000 0.212 0.000 0.871 145 D CB 0.002 40.889 40.800 0.146 0.000 0.925 145 D HN 0.350 nan 8.370 nan 0.000 0.485 146 S N -0.533 115.187 115.700 0.033 0.000 2.660 146 S HA 0.164 4.635 4.470 0.001 0.000 0.227 146 S C 0.638 175.263 174.600 0.040 0.000 0.948 146 S CA -0.458 57.762 58.200 0.033 0.000 0.948 146 S CB -0.325 62.871 63.200 -0.006 0.000 0.779 146 S HN 0.075 nan 8.310 nan 0.000 0.487 147 I N 2.076 122.693 120.570 0.078 0.000 2.297 147 I HA 0.408 4.579 4.170 0.001 0.000 0.291 147 I C 1.143 177.420 176.117 0.267 0.000 1.033 147 I CA -0.464 60.911 61.300 0.124 0.000 1.253 147 I CB 1.080 39.080 38.000 -0.000 0.000 1.396 147 I HN 0.118 nan 8.210 nan 0.000 0.476 148 R N 2.456 123.063 120.500 0.179 0.000 2.476 148 R HA 0.066 4.407 4.340 0.001 0.000 0.276 148 R C 1.743 178.113 176.300 0.117 0.000 0.941 148 R CA 0.324 56.519 56.100 0.157 0.000 1.088 148 R CB 0.514 30.872 30.300 0.096 0.000 1.216 148 R HN 0.704 nan 8.270 nan 0.000 0.533 149 S N -0.194 115.566 115.700 0.099 0.000 2.436 149 S HA 0.026 4.497 4.470 0.001 0.000 0.228 149 S C 0.740 175.180 174.600 -0.268 0.000 1.014 149 S CA 0.477 58.635 58.200 -0.070 0.000 0.950 149 S CB -0.105 63.071 63.200 -0.041 0.000 0.784 149 S HN 0.255 nan 8.310 nan 0.000 0.504 150 H N -0.108 119.055 119.070 0.155 0.000 2.895 150 H HA 0.380 4.936 4.556 0.001 0.000 0.373 150 H C -0.940 174.619 175.328 0.384 0.000 1.174 150 H CA -0.773 55.387 56.048 0.187 0.000 1.144 150 H CB 1.042 30.890 29.762 0.142 0.000 1.793 150 H HN 0.299 nan 8.280 nan 0.000 0.551 151 H N 1.977 121.222 119.070 0.291 0.000 2.722 151 H HA 0.054 4.611 4.556 0.002 0.000 0.328 151 H C -0.188 175.430 175.328 0.483 0.000 1.067 151 H CA -0.354 55.858 56.048 0.274 0.000 1.447 151 H CB 1.211 31.075 29.762 0.170 0.000 1.469 151 H HN 0.502 nan 8.280 nan 0.000 0.544 152 W N 2.543 124.091 121.300 0.412 0.000 3.062 152 W HA 0.561 5.221 4.660 0.001 0.000 0.336 152 W C -1.791 174.606 176.519 -0.203 0.000 1.224 152 W CA -1.116 56.353 57.345 0.206 0.000 1.159 152 W CB 1.056 30.554 29.460 0.064 0.000 1.454 152 W HN 0.552 nan 8.180 nan 0.000 0.569 153 C N 2.833 121.949 119.300 -0.306 0.000 3.082 153 C HA 0.688 5.148 4.460 0.001 0.000 0.324 153 C C -0.813 174.087 174.990 -0.151 0.000 1.210 153 C CA -0.555 58.037 59.018 -0.709 0.000 1.366 153 C CB 1.349 27.901 27.740 -1.980 0.000 1.756 153 C HN 0.658 nan 8.230 nan 0.000 0.485 154 I N 3.925 124.490 120.570 -0.008 0.000 2.362 154 I HA 0.523 4.694 4.170 0.001 0.000 0.289 154 I C -0.765 175.325 176.117 -0.045 0.000 0.994 154 I CA 0.165 61.489 61.300 0.039 0.000 1.158 154 I CB 1.147 39.241 38.000 0.156 0.000 1.315 154 I HN 0.739 nan 8.210 nan 0.000 0.451 155 Q N 6.019 125.802 119.800 -0.030 0.000 2.357 155 Q HA 0.509 4.849 4.340 0.001 0.000 0.266 155 Q C -0.498 175.614 176.000 0.187 0.000 1.021 155 Q CA -0.536 55.301 55.803 0.057 0.000 0.784 155 Q CB 1.842 30.615 28.738 0.059 0.000 1.243 155 Q HN 0.761 nan 8.270 nan 0.000 0.465 156 G N 2.343 111.218 108.800 0.125 0.000 2.406 156 G HA2 0.482 4.443 3.960 0.001 0.000 0.251 156 G HA3 0.482 4.443 3.960 0.001 0.000 0.251 156 G C -0.149 174.821 174.900 0.117 0.000 1.271 156 G CA 0.309 45.477 45.100 0.113 0.000 0.859 156 G HN 1.001 nan 8.290 nan 0.000 0.540 157 C N -0.440 118.907 119.300 0.079 0.000 3.314 157 C HA 0.883 5.344 4.460 0.001 0.000 0.344 157 C C -0.247 174.709 174.990 -0.056 0.000 1.461 157 C CA -0.868 58.153 59.018 0.004 0.000 1.249 157 C CB 1.491 29.196 27.740 -0.058 0.000 1.632 157 C HN 0.957 nan 8.230 nan 0.000 0.452 158 S N -0.240 115.398 115.700 -0.104 0.000 2.620 158 S HA 0.602 5.072 4.470 0.001 0.000 0.244 158 S C 0.664 175.164 174.600 -0.167 0.000 1.192 158 S CA 0.418 58.551 58.200 -0.112 0.000 1.148 158 S CB 0.796 63.953 63.200 -0.071 0.000 1.106 158 S HN 2.009 nan 8.310 nan 0.000 0.474 159 A N 4.107 126.794 122.820 -0.223 0.000 1.948 159 A HA -0.029 4.292 4.320 0.001 0.000 0.220 159 A C 2.076 179.539 177.584 -0.201 0.000 1.177 159 A CA 2.113 53.984 52.037 -0.277 0.000 0.636 159 A CB -0.943 17.881 19.000 -0.292 0.000 0.815 159 A HN 0.849 nan 8.150 nan 0.000 0.449 160 V N 0.350 120.177 119.914 -0.145 0.000 2.380 160 V HA -0.247 3.874 4.120 0.001 0.000 0.251 160 V C 2.785 178.822 176.094 -0.096 0.000 1.063 160 V CA 2.522 64.757 62.300 -0.108 0.000 1.055 160 V CB -0.835 30.940 31.823 -0.081 0.000 0.657 160 V HN 0.894 nan 8.190 nan 0.000 0.455 161 T N -4.069 110.428 114.554 -0.095 0.000 3.022 161 T HA 0.333 4.684 4.350 0.001 0.000 0.250 161 T C 1.472 176.119 174.700 -0.088 0.000 1.060 161 T CA 0.792 62.847 62.100 -0.076 0.000 1.013 161 T CB 0.783 69.618 68.868 -0.055 0.000 0.982 161 T HN 0.962 nan 8.240 nan 0.000 0.508 162 G N 1.563 110.284 108.800 -0.132 0.000 2.153 162 G HA2 -0.274 3.687 3.960 0.001 0.000 0.252 162 G HA3 -0.274 3.687 3.960 0.001 0.000 0.252 162 G C -0.222 174.614 174.900 -0.107 0.000 0.994 162 G CA 0.263 45.269 45.100 -0.156 0.000 0.698 162 G HN 0.799 nan 8.290 nan 0.000 0.521 163 E N 0.270 120.419 120.200 -0.085 0.000 2.290 163 E HA 0.404 4.755 4.350 0.001 0.000 0.277 163 E C 1.173 177.759 176.600 -0.024 0.000 1.035 163 E CA 0.057 56.434 56.400 -0.038 0.000 0.873 163 E CB -0.140 29.544 29.700 -0.027 0.000 1.029 163 E HN 0.407 nan 8.360 nan 0.000 0.419 164 N N 2.410 121.127 118.700 0.029 0.000 2.878 164 N HA -0.234 4.507 4.740 0.001 0.000 0.247 164 N C 0.617 176.230 175.510 0.173 0.000 1.021 164 N CA 0.557 53.664 53.050 0.095 0.000 0.873 164 N CB -0.877 37.669 38.487 0.098 0.000 1.128 164 N HN 0.476 nan 8.380 nan 0.000 0.571 165 L N -0.329 120.946 121.223 0.087 0.000 2.072 165 L HA -0.038 4.303 4.340 0.001 0.000 0.205 165 L C 2.264 179.406 176.870 0.453 0.000 1.079 165 L CA 1.026 55.958 54.840 0.153 0.000 0.752 165 L CB -0.255 41.700 42.059 -0.173 0.000 0.906 165 L HN 0.235 nan 8.230 nan 0.000 0.436 166 L N 0.194 121.594 121.223 0.295 0.000 2.017 166 L HA -0.113 4.228 4.340 0.001 0.000 0.208 166 L C -0.389 176.628 176.870 0.245 0.000 1.073 166 L CA 1.908 56.889 54.840 0.235 0.000 0.745 166 L CB -1.122 41.033 42.059 0.159 0.000 0.894 166 L HN 0.093 nan 8.230 nan 0.000 0.432 167 P HA -0.132 nan 4.420 nan 0.000 0.216 167 P C 1.536 178.981 177.300 0.242 0.000 1.150 167 P CA 1.719 64.945 63.100 0.210 0.000 0.837 167 P CB -0.309 31.490 31.700 0.165 0.000 0.786 168 G N 0.227 109.203 108.800 0.293 0.000 2.459 168 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 168 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 168 G C 1.425 176.460 174.900 0.225 0.000 1.183 168 G CA 0.610 45.829 45.100 0.199 0.000 0.776 168 G HN 0.130 nan 8.290 nan 0.000 0.552 169 I N 1.634 122.370 120.570 0.277 0.000 2.286 169 I HA -0.089 4.081 4.170 0.001 0.000 0.248 169 I C 2.145 178.345 176.117 0.139 0.000 1.115 169 I CA 1.092 62.485 61.300 0.155 0.000 1.392 169 I CB -0.851 37.157 38.000 0.014 0.000 1.065 169 I HN 0.122 nan 8.210 nan 0.000 0.418 170 D N -0.476 120.043 120.400 0.200 0.000 2.144 170 D HA -0.231 4.410 4.640 0.001 0.000 0.200 170 D C 1.961 178.332 176.300 0.120 0.000 0.978 170 D CA 0.928 55.031 54.000 0.171 0.000 0.833 170 D CB -0.285 40.635 40.800 0.200 0.000 0.961 170 D HN 0.486 nan 8.370 nan 0.000 0.470 171 W N 1.473 122.782 121.300 0.015 0.000 2.358 171 W HA -0.170 4.492 4.660 0.002 0.000 0.303 171 W C 2.048 178.550 176.519 -0.029 0.000 1.208 171 W CA 0.832 58.170 57.345 -0.012 0.000 1.274 171 W CB -0.397 29.049 29.460 -0.023 0.000 1.138 171 W HN -0.043 nan 8.180 nan 0.000 0.515 172 L N 0.771 122.019 121.223 0.041 0.000 2.017 172 L HA -0.141 4.200 4.340 0.001 0.000 0.208 172 L C 2.309 178.986 176.870 -0.322 0.000 1.073 172 L CA 2.019 56.751 54.840 -0.179 0.000 0.745 172 L CB -1.086 41.011 42.059 0.065 0.000 0.894 172 L HN 0.117 nan 8.230 nan 0.000 0.432 173 L N -0.680 120.394 121.223 -0.248 0.000 2.046 173 L HA -0.198 4.143 4.340 0.001 0.000 0.208 173 L C 2.260 178.929 176.870 -0.335 0.000 1.077 173 L CA 1.283 55.909 54.840 -0.357 0.000 0.747 173 L CB -0.841 40.994 42.059 -0.373 0.000 0.896 173 L HN 0.279 nan 8.230 nan 0.000 0.432 174 D N -0.197 120.033 120.400 -0.284 0.000 2.117 174 D HA -0.222 4.419 4.640 0.001 0.000 0.197 174 D C 1.751 177.866 176.300 -0.308 0.000 0.987 174 D CA 1.507 55.359 54.000 -0.246 0.000 0.829 174 D CB -0.225 40.449 40.800 -0.210 0.000 0.961 174 D HN 0.339 nan 8.370 nan 0.000 0.460 175 D N -0.103 119.982 120.400 -0.525 0.000 2.117 175 D HA -0.082 4.559 4.640 0.001 0.000 0.197 175 D C 2.143 178.282 176.300 -0.268 0.000 0.987 175 D CA 0.676 54.394 54.000 -0.469 0.000 0.829 175 D CB -0.019 40.275 40.800 -0.842 0.000 0.961 175 D HN 0.106 nan 8.370 nan 0.000 0.460 176 I N -0.017 120.385 120.570 -0.280 0.000 2.179 176 I HA -0.252 3.919 4.170 0.001 0.000 0.242 176 I C 2.406 178.460 176.117 -0.105 0.000 1.088 176 I CA 0.766 61.957 61.300 -0.183 0.000 1.357 176 I CB -0.246 37.633 38.000 -0.201 0.000 1.051 176 I HN 0.011 nan 8.210 nan 0.000 0.409 177 S N 0.088 115.725 115.700 -0.105 0.000 2.359 177 S HA -0.196 4.275 4.470 0.001 0.000 0.224 177 S C 2.233 176.871 174.600 0.063 0.000 1.035 177 S CA 1.741 59.947 58.200 0.011 0.000 1.018 177 S CB -0.238 62.980 63.200 0.029 0.000 0.876 177 S HN 0.359 nan 8.310 nan 0.000 0.448 178 S N 0.690 116.397 115.700 0.013 0.000 2.370 178 S HA -0.113 4.358 4.470 0.001 0.000 0.226 178 S C 1.944 176.635 174.600 0.150 0.000 1.033 178 S CA 1.152 59.408 58.200 0.093 0.000 1.011 178 S CB -0.239 62.978 63.200 0.028 0.000 0.852 178 S HN 0.455 nan 8.310 nan 0.000 0.457 179 R N 0.704 121.227 120.500 0.039 0.000 2.070 179 R HA -0.058 4.283 4.340 0.001 0.000 0.233 179 R C 2.161 178.478 176.300 0.029 0.000 1.137 179 R CA 1.652 57.751 56.100 -0.002 0.000 0.945 179 R CB -0.429 29.815 30.300 -0.093 0.000 0.845 179 R HN 0.391 nan 8.270 nan 0.000 0.430 180 I N 0.289 120.887 120.570 0.047 0.000 2.179 180 I HA -0.288 3.883 4.170 0.001 0.000 0.242 180 I C 2.271 178.447 176.117 0.099 0.000 1.088 180 I CA 1.300 62.636 61.300 0.059 0.000 1.357 180 I CB -0.475 37.569 38.000 0.073 0.000 1.051 180 I HN 0.201 nan 8.210 nan 0.000 0.409 181 F N 1.935 121.900 119.950 0.026 0.000 2.091 181 F HA -0.309 4.219 4.527 0.001 0.000 0.299 181 F C 2.522 178.355 175.800 0.056 0.000 1.103 181 F CA 2.369 60.395 58.000 0.044 0.000 1.228 181 F CB -0.817 38.203 39.000 0.032 0.000 0.984 181 F HN -0.042 nan 8.300 nan 0.000 0.477 182 T N 0.811 115.329 114.554 -0.060 0.000 2.708 182 T HA -0.164 4.187 4.350 0.001 0.000 0.266 182 T C 2.232 176.855 174.700 -0.128 0.000 1.037 182 T CA 1.556 63.572 62.100 -0.141 0.000 1.146 182 T CB -0.942 67.945 68.868 0.030 0.000 0.865 182 T HN 0.414 nan 8.240 nan 0.000 0.435 183 A N 2.031 124.815 122.820 -0.060 0.000 1.877 183 A HA -0.169 4.151 4.320 0.001 0.000 0.216 183 A C 2.130 179.706 177.584 -0.013 0.000 1.186 183 A CA 1.843 53.860 52.037 -0.034 0.000 0.620 183 A CB -0.772 18.206 19.000 -0.036 0.000 0.822 183 A HN 0.342 nan 8.150 nan 0.000 0.443 184 D N -0.489 119.897 120.400 -0.024 0.000 2.123 184 D HA -0.143 4.498 4.640 0.001 0.000 0.196 184 D C 1.806 178.188 176.300 0.137 0.000 0.992 184 D CA 1.194 55.235 54.000 0.068 0.000 0.833 184 D CB -0.419 40.437 40.800 0.093 0.000 0.954 184 D HN 0.314 nan 8.370 nan 0.000 0.455 185 L N 1.263 122.446 121.223 -0.066 0.000 2.012 185 L HA -0.182 4.159 4.340 0.001 0.000 0.210 185 L C 1.908 178.891 176.870 0.188 0.000 1.073 185 L CA 1.803 56.629 54.840 -0.024 0.000 0.748 185 L CB -0.359 41.494 42.059 -0.344 0.000 0.891 185 L HN 0.048 nan 8.230 nan 0.000 0.431 186 E N -2.308 117.973 120.200 0.135 0.000 2.285 186 E HA -0.219 4.132 4.350 0.001 0.000 0.194 186 E C 1.866 178.637 176.600 0.285 0.000 0.997 186 E CA 0.838 57.413 56.400 0.292 0.000 0.845 186 E CB -0.227 29.571 29.700 0.163 0.000 0.782 186 E HN 0.640 nan 8.360 nan 0.000 0.491 187 H N 1.038 120.125 119.070 0.029 0.000 2.307 187 H HA -0.071 4.485 4.556 0.001 0.000 0.303 187 H C 1.613 176.826 175.328 -0.191 0.000 1.073 187 H CA 1.956 57.936 56.048 -0.114 0.000 1.338 187 H CB -0.108 29.498 29.762 -0.260 0.000 1.389 187 H HN 0.163 nan 8.280 nan 0.000 0.503 188 H N -1.815 117.173 119.070 -0.136 0.000 2.491 188 H HA -0.006 4.550 4.556 0.001 0.000 0.290 188 H C 1.501 176.573 175.328 -0.426 0.000 1.050 188 H CA 1.444 57.312 56.048 -0.301 0.000 1.309 188 H CB 0.162 29.789 29.762 -0.226 0.000 1.392 188 H HN 0.563 nan 8.280 nan 0.000 0.554 189 H N -1.499 117.385 119.070 -0.310 0.000 2.520 189 H HA 0.133 4.690 4.556 0.001 0.000 0.279 189 H C 0.031 174.854 175.328 -0.842 0.000 0.990 189 H CA 0.690 56.356 56.048 -0.637 0.000 1.288 189 H CB 0.492 29.733 29.762 -0.867 0.000 1.446 189 H HN 0.458 nan 8.280 nan 0.000 0.538 190 H N 0.000 119.077 119.070 0.011 0.000 2.539 190 H HA 0.000 4.557 4.556 0.001 0.000 0.296 190 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 190 H CB 0.000 29.763 29.762 0.001 0.000 1.292 190 H HN 0.000 nan 8.280 nan 0.000 0.496