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 3m5v_1_C DATA FIRST_RESID 3 DATA SEQUENCE KNIIIGAXTA LITPFKNGKV DEQSYARLIK RQIENGIDAV VPVGTTGESA DATA SEQUENCE TLTHEEHRTC IEIAVETCKG TKVKVLAGAG SNATHEAVGL AKFAKEHGAD DATA SEQUENCE GILSVAPYYN KPTQQGLYEH YKAIAQSVDI PVLLYNVPGR TGCEISTDTI DATA SEQUENCE IKLFRDCENI YGVKEASGNI DKCVDLLAHE PRXXLISGED AINYPILSNG DATA SEQUENCE GKGVISVTSN LLPDXISALT HFALDENYKE AKKINDELYN INKILFCESN DATA SEQUENCE PIPIKTAXYL AGLIESLEFR LPLCSPSKEN FAKIEEVXKK YKIKGF 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.577 176.600 -0.038 0.000 0.988 3 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 3 K CB 0.000 32.527 32.500 0.045 0.000 1.064 4 N N 3.633 122.289 118.700 -0.074 0.000 2.472 4 N HA 0.519 5.259 4.740 -0.000 0.000 0.277 4 N C -0.625 174.724 175.510 -0.268 0.000 1.081 4 N CA -0.391 52.584 53.050 -0.124 0.000 0.973 4 N CB 0.559 38.984 38.487 -0.104 0.000 1.105 4 N HN 0.540 nan 8.380 nan 0.000 0.470 5 I N -0.742 119.631 120.570 -0.329 0.000 3.074 5 I HA 0.590 4.760 4.170 -0.000 0.000 0.310 5 I C -1.131 174.712 176.117 -0.458 0.000 1.153 5 I CA -1.057 59.848 61.300 -0.658 0.000 0.993 5 I CB 2.132 39.938 38.000 -0.322 0.000 1.237 5 I HN 0.273 nan 8.210 nan 0.000 0.443 6 I N 4.828 125.097 120.570 -0.502 0.000 2.468 6 I HA 0.500 4.670 4.170 -0.000 0.000 0.284 6 I C -0.347 175.830 176.117 0.099 0.000 1.038 6 I CA -0.419 60.821 61.300 -0.100 0.000 1.083 6 I CB 1.650 39.635 38.000 -0.024 0.000 1.223 6 I HN 0.607 nan 8.210 nan 0.000 0.443 7 I N 2.338 122.954 120.570 0.077 0.000 3.516 7 I HA 1.059 5.229 4.170 -0.000 0.000 0.302 7 I C 0.489 176.658 176.117 0.085 0.000 1.143 7 I CA -0.725 60.645 61.300 0.115 0.000 1.003 7 I CB 1.865 39.937 38.000 0.119 0.000 1.347 7 I HN 0.639 nan 8.210 nan 0.000 0.486 8 G N 0.608 109.462 108.800 0.089 0.000 2.482 8 G HA2 0.270 4.230 3.960 -0.000 0.000 0.214 8 G HA3 0.270 4.230 3.960 -0.000 0.000 0.214 8 G C -0.395 174.536 174.900 0.052 0.000 1.271 8 G CA -0.041 45.119 45.100 0.099 0.000 0.944 8 G HN 1.570 nan 8.290 nan 0.000 0.568 12 A N 4.150 126.956 122.820 -0.022 0.000 2.539 12 A HA 0.615 4.935 4.320 -0.000 0.000 0.306 12 A C 0.357 177.937 177.584 -0.007 0.000 1.392 12 A CA -0.269 51.761 52.037 -0.012 0.000 1.060 12 A CB -0.496 18.502 19.000 -0.003 0.000 1.134 12 A HN 0.789 nan 8.150 nan 0.000 0.542 13 L N 3.721 124.942 121.223 -0.004 0.000 2.455 13 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 13 L C 0.726 177.615 176.870 0.032 0.000 1.174 13 L CA -0.227 54.610 54.840 -0.006 0.000 0.869 13 L CB 0.351 42.398 42.059 -0.020 0.000 1.130 13 L HN 0.720 nan 8.230 nan 0.000 0.474 14 I N -0.364 120.211 120.570 0.008 0.000 2.938 14 I HA 0.195 4.364 4.170 -0.000 0.000 0.285 14 I C 0.076 176.211 176.117 0.029 0.000 1.182 14 I CA -0.070 61.225 61.300 -0.009 0.000 1.388 14 I CB 0.502 38.472 38.000 -0.049 0.000 1.390 14 I HN 0.425 nan 8.210 nan 0.000 0.600 15 T N 5.255 119.726 114.554 -0.138 0.000 2.821 15 T HA 0.405 4.755 4.350 -0.000 0.000 0.307 15 T C -2.447 171.880 174.700 -0.622 0.000 1.034 15 T CA -1.059 60.840 62.100 -0.334 0.000 0.953 15 T CB 0.945 69.506 68.868 -0.511 0.000 0.968 15 T HN 0.546 nan 8.240 nan 0.000 0.462 16 P HA 0.400 nan 4.420 nan 0.000 0.280 16 P C -1.050 175.963 177.300 -0.479 0.000 1.244 16 P CA -0.500 62.387 63.100 -0.355 0.000 0.784 16 P CB 0.600 32.238 31.700 -0.103 0.000 0.913 17 F N 2.082 121.982 119.950 -0.084 0.000 2.507 17 F HA 0.604 5.131 4.527 -0.000 0.000 0.327 17 F C 0.815 176.582 175.800 -0.056 0.000 1.068 17 F CA -0.675 57.280 58.000 -0.076 0.000 0.965 17 F CB 1.769 40.717 39.000 -0.087 0.000 1.192 17 F HN 0.125 nan 8.300 nan 0.000 0.476 18 K N 1.968 122.475 120.400 0.177 0.000 2.578 18 K HA 0.395 4.715 4.320 -0.000 0.000 0.250 18 K C -0.699 175.940 176.600 0.065 0.000 0.955 18 K CA -0.561 55.780 56.287 0.090 0.000 0.825 18 K CB 0.332 32.866 32.500 0.058 0.000 1.151 18 K HN 0.482 nan 8.250 nan 0.000 0.432 19 N N 3.448 122.171 118.700 0.038 0.000 2.727 19 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 19 N C 0.510 176.014 175.510 -0.011 0.000 1.048 19 N CA 1.785 54.841 53.050 0.010 0.000 0.714 19 N CB -1.292 37.202 38.487 0.011 0.000 0.959 19 N HN 1.104 nan 8.380 nan 0.000 0.544 20 G N -2.196 106.579 108.800 -0.041 0.000 2.184 20 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.264 20 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.264 20 G C 0.023 174.870 174.900 -0.088 0.000 0.975 20 G CA 0.996 46.020 45.100 -0.127 0.000 0.642 20 G HN 0.420 nan 8.290 nan 0.000 0.536 21 K N 0.059 120.480 120.400 0.035 0.000 2.267 21 K HA 0.654 4.974 4.320 -0.000 0.000 0.246 21 K C 0.421 177.166 176.600 0.241 0.000 0.954 21 K CA -1.025 55.319 56.287 0.096 0.000 0.824 21 K CB 2.024 34.554 32.500 0.050 0.000 1.167 21 K HN 0.131 nan 8.250 nan 0.000 0.431 22 V N 2.363 122.402 119.914 0.209 0.000 2.509 22 V HA -0.097 4.023 4.120 -0.000 0.000 0.297 22 V C 0.565 176.666 176.094 0.012 0.000 1.014 22 V CA 0.116 62.460 62.300 0.074 0.000 1.127 22 V CB -0.011 31.769 31.823 -0.073 0.000 0.925 22 V HN 0.568 nan 8.190 nan 0.000 0.480 23 D N 4.737 125.129 120.400 -0.013 0.000 2.383 23 D HA 0.066 4.705 4.640 -0.000 0.000 0.245 23 D C 1.173 177.474 176.300 0.001 0.000 1.263 23 D CA 0.088 54.089 54.000 0.001 0.000 0.936 23 D CB 0.711 41.515 40.800 0.006 0.000 1.053 23 D HN 0.677 nan 8.370 nan 0.000 0.507 24 E N 2.074 122.278 120.200 0.006 0.000 2.106 24 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 24 E C 1.413 178.051 176.600 0.063 0.000 0.984 24 E CA 0.683 57.102 56.400 0.031 0.000 0.806 24 E CB 0.233 29.942 29.700 0.016 0.000 0.750 24 E HN 0.414 nan 8.360 nan 0.000 0.458 25 Q N 0.615 120.430 119.800 0.025 0.000 2.084 25 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 25 Q C 2.237 178.232 176.000 -0.008 0.000 0.978 25 Q CA 1.645 57.448 55.803 0.000 0.000 0.844 25 Q CB -0.246 28.478 28.738 -0.023 0.000 0.898 25 Q HN 0.099 nan 8.270 nan 0.000 0.426 26 S N -1.282 114.422 115.700 0.006 0.000 2.368 26 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 26 S C 1.784 176.424 174.600 0.066 0.000 1.030 26 S CA 1.121 59.326 58.200 0.008 0.000 0.999 26 S CB -0.538 62.677 63.200 0.024 0.000 0.844 26 S HN 0.585 nan 8.310 nan 0.000 0.459 27 Y N 2.119 122.386 120.300 -0.055 0.000 2.128 27 Y HA -0.086 4.464 4.550 -0.000 0.000 0.284 27 Y C 2.545 178.425 175.900 -0.034 0.000 1.154 27 Y CA 1.250 59.319 58.100 -0.053 0.000 1.149 27 Y CB -1.070 37.350 38.460 -0.065 0.000 0.976 27 Y HN 0.333 nan 8.280 nan 0.000 0.505 28 A N -0.000 122.843 122.820 0.039 0.000 1.902 28 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 28 A C 2.392 179.935 177.584 -0.068 0.000 1.181 28 A CA 1.809 53.821 52.037 -0.043 0.000 0.623 28 A CB -0.757 18.242 19.000 -0.003 0.000 0.818 28 A HN 0.507 nan 8.150 nan 0.000 0.443 29 R N -0.448 120.015 120.500 -0.062 0.000 2.092 29 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 29 R C 1.926 178.259 176.300 0.055 0.000 1.119 29 R CA 1.238 57.289 56.100 -0.081 0.000 0.970 29 R CB -0.340 29.808 30.300 -0.254 0.000 0.864 29 R HN 0.534 nan 8.270 nan 0.000 0.440 30 L N 0.278 121.536 121.223 0.058 0.000 2.093 30 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 30 L C 2.314 179.160 176.870 -0.039 0.000 1.085 30 L CA 1.154 56.040 54.840 0.076 0.000 0.755 30 L CB -0.282 41.778 42.059 0.001 0.000 0.904 30 L HN 0.250 nan 8.230 nan 0.000 0.435 31 I N -0.151 120.335 120.570 -0.141 0.000 2.252 31 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 31 I C 2.686 178.761 176.117 -0.070 0.000 1.102 31 I CA 1.211 62.418 61.300 -0.155 0.000 1.385 31 I CB -0.318 37.537 38.000 -0.242 0.000 1.064 31 I HN 0.234 nan 8.210 nan 0.000 0.414 32 K N 1.467 121.845 120.400 -0.038 0.000 2.063 32 K HA -0.255 4.065 4.320 -0.000 0.000 0.208 32 K C 2.368 178.981 176.600 0.023 0.000 1.048 32 K CA 1.593 57.876 56.287 -0.006 0.000 0.928 32 K CB -0.127 32.374 32.500 0.002 0.000 0.713 32 K HN 0.141 nan 8.250 nan 0.000 0.442 33 R N 0.156 120.694 120.500 0.064 0.000 2.096 33 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 33 R C 2.285 178.580 176.300 -0.007 0.000 1.127 33 R CA 1.466 57.599 56.100 0.055 0.000 0.968 33 R CB 0.011 30.357 30.300 0.077 0.000 0.861 33 R HN 0.277 nan 8.270 nan 0.000 0.440 34 Q N 0.559 120.344 119.800 -0.025 0.000 2.050 34 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 34 Q C 2.258 178.243 176.000 -0.026 0.000 0.980 34 Q CA 1.549 57.328 55.803 -0.039 0.000 0.840 34 Q CB -0.241 28.463 28.738 -0.056 0.000 0.898 34 Q HN 0.455 nan 8.270 nan 0.000 0.424 35 I N 1.011 121.568 120.570 -0.023 0.000 2.208 35 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 35 I C 1.776 177.889 176.117 -0.007 0.000 1.097 35 I CA 1.354 62.645 61.300 -0.015 0.000 1.363 35 I CB -0.220 37.770 38.000 -0.017 0.000 1.051 35 I HN 0.244 nan 8.210 nan 0.000 0.413 36 E N 0.317 120.515 120.200 -0.004 0.000 2.482 36 E HA -0.047 4.303 4.350 -0.000 0.000 0.196 36 E C 0.594 177.191 176.600 -0.004 0.000 1.047 36 E CA 0.236 56.636 56.400 -0.001 0.000 0.869 36 E CB 0.023 29.728 29.700 0.008 0.000 0.836 36 E HN 0.445 nan 8.360 nan 0.000 0.520 37 N N -0.167 118.527 118.700 -0.009 0.000 2.401 37 N HA 0.083 4.823 4.740 -0.000 0.000 0.264 37 N C 0.396 175.905 175.510 -0.003 0.000 1.238 37 N CA 0.484 53.526 53.050 -0.013 0.000 0.889 37 N CB 1.611 40.081 38.487 -0.029 0.000 1.196 37 N HN 0.223 nan 8.380 nan 0.000 0.511 38 G N 0.537 109.347 108.800 0.017 0.000 2.175 38 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 38 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 38 G C 0.176 175.133 174.900 0.096 0.000 0.982 38 G CA -0.396 44.744 45.100 0.067 0.000 0.641 38 G HN 0.254 nan 8.290 nan 0.000 0.527 39 I N 1.619 122.208 120.570 0.030 0.000 2.634 39 I HA 0.171 4.341 4.170 -0.000 0.000 0.284 39 I C 0.904 177.045 176.117 0.041 0.000 1.124 39 I CA 0.170 61.480 61.300 0.017 0.000 1.417 39 I CB 0.875 38.865 38.000 -0.016 0.000 1.396 39 I HN 0.049 nan 8.210 nan 0.000 0.571 40 D N 4.056 124.489 120.400 0.054 0.000 2.301 40 D HA 0.225 4.865 4.640 -0.000 0.000 0.206 40 D C 0.462 176.777 176.300 0.026 0.000 0.979 40 D CA 0.648 54.682 54.000 0.057 0.000 0.874 40 D CB 0.960 41.818 40.800 0.097 0.000 0.968 40 D HN 0.612 nan 8.370 nan 0.000 0.510 41 A N 0.317 123.146 122.820 0.016 0.000 2.612 41 A HA 0.552 4.872 4.320 -0.000 0.000 0.293 41 A C -1.105 176.476 177.584 -0.005 0.000 1.075 41 A CA -0.704 51.338 52.037 0.008 0.000 0.680 41 A CB 1.564 20.577 19.000 0.021 0.000 1.279 41 A HN -0.041 nan 8.150 nan 0.000 0.411 42 V N -1.320 118.588 119.914 -0.011 0.000 2.769 42 V HA 0.888 5.008 4.120 -0.000 0.000 0.312 42 V C -0.789 175.303 176.094 -0.004 0.000 1.061 42 V CA -0.776 61.510 62.300 -0.024 0.000 0.931 42 V CB 1.619 33.407 31.823 -0.059 0.000 1.010 42 V HN 0.909 nan 8.190 nan 0.000 0.433 43 V N 5.246 125.158 119.914 -0.003 0.000 2.284 43 V HA 0.432 4.552 4.120 -0.000 0.000 0.274 43 V C -2.206 173.909 176.094 0.036 0.000 1.023 43 V CA -1.355 60.957 62.300 0.020 0.000 0.808 43 V CB 1.218 33.044 31.823 0.005 0.000 1.035 43 V HN 0.894 nan 8.190 nan 0.000 0.445 44 P HA 0.218 nan 4.420 nan 0.000 0.279 44 P C 0.384 177.709 177.300 0.042 0.000 1.239 44 P CA 0.359 63.527 63.100 0.113 0.000 0.789 44 P CB 1.667 33.461 31.700 0.156 0.000 0.933 45 V N -1.326 118.586 119.914 -0.004 0.000 5.767 45 V HA -0.185 3.935 4.120 -0.000 0.000 0.311 45 V C 0.245 176.312 176.094 -0.046 0.000 0.532 45 V CA 1.161 63.381 62.300 -0.133 0.000 0.659 45 V CB -2.479 29.058 31.823 -0.476 0.000 0.353 45 V HN 0.882 nan 8.190 nan 0.000 1.082 46 G N 0.289 109.103 108.800 0.023 0.000 2.702 46 G HA2 0.549 4.509 3.960 -0.000 0.000 0.254 46 G HA3 0.549 4.509 3.960 -0.000 0.000 0.254 46 G C 0.643 175.589 174.900 0.076 0.000 1.380 46 G CA 0.227 45.370 45.100 0.073 0.000 1.042 46 G HN 0.661 nan 8.290 nan 0.000 0.557 47 T N 0.284 114.910 114.554 0.121 0.000 2.684 47 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 47 T C 2.532 177.285 174.700 0.089 0.000 1.036 47 T CA 2.112 64.281 62.100 0.114 0.000 1.148 47 T CB -0.492 68.482 68.868 0.177 0.000 0.863 47 T HN 0.413 nan 8.240 nan 0.000 0.436 48 T N 0.926 115.530 114.554 0.082 0.000 2.962 48 T HA 0.033 4.383 4.350 -0.000 0.000 0.270 48 T C 1.935 176.660 174.700 0.041 0.000 1.088 48 T CA 1.086 63.222 62.100 0.059 0.000 1.127 48 T CB -0.372 68.522 68.868 0.043 0.000 0.883 48 T HN 0.521 nan 8.240 nan 0.000 0.493 49 G N 0.472 109.292 108.800 0.034 0.000 3.233 49 G HA2 0.219 4.179 3.960 -0.000 0.000 0.227 49 G HA3 0.219 4.179 3.960 -0.000 0.000 0.227 49 G C 0.084 174.987 174.900 0.005 0.000 1.175 49 G CA -0.345 44.757 45.100 0.003 0.000 0.781 49 G HN 0.535 nan 8.290 nan 0.000 0.542 50 E N -0.226 120.010 120.200 0.059 0.000 2.389 50 E HA -0.260 4.090 4.350 -0.000 0.000 0.243 50 E C 1.561 178.208 176.600 0.078 0.000 1.154 50 E CA 0.379 56.843 56.400 0.108 0.000 0.723 50 E CB -1.464 28.373 29.700 0.227 0.000 1.261 50 E HN 0.383 nan 8.360 nan 0.000 0.390 51 S N -0.143 115.577 115.700 0.034 0.000 2.374 51 S HA -0.248 4.222 4.470 -0.000 0.000 0.227 51 S C 2.139 176.765 174.600 0.044 0.000 1.037 51 S CA 1.629 59.838 58.200 0.015 0.000 1.024 51 S CB -0.037 63.178 63.200 0.024 0.000 0.861 51 S HN 0.587 nan 8.310 nan 0.000 0.456 52 A N 0.446 123.277 122.820 0.018 0.000 1.986 52 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 52 A C 2.368 179.963 177.584 0.018 0.000 1.171 52 A CA 2.434 54.465 52.037 -0.009 0.000 0.640 52 A CB -1.290 17.671 19.000 -0.065 0.000 0.811 52 A HN 0.837 nan 8.150 nan 0.000 0.451 53 T N -3.086 111.493 114.554 0.042 0.000 3.040 53 T HA 0.474 4.824 4.350 -0.000 0.000 0.250 53 T C 0.463 175.192 174.700 0.048 0.000 1.058 53 T CA -0.335 61.785 62.100 0.033 0.000 0.988 53 T CB -0.341 68.541 68.868 0.023 0.000 0.993 53 T HN 0.207 nan 8.240 nan 0.000 0.519 54 L N 3.310 124.582 121.223 0.082 0.000 2.417 54 L HA 0.388 4.728 4.340 -0.000 0.000 0.268 54 L C 1.240 178.162 176.870 0.086 0.000 1.158 54 L CA -0.830 54.064 54.840 0.089 0.000 0.819 54 L CB 0.766 42.866 42.059 0.069 0.000 1.112 54 L HN 0.299 nan 8.230 nan 0.000 0.458 55 T N -3.271 111.329 114.554 0.077 0.000 2.754 55 T HA 0.010 4.360 4.350 -0.000 0.000 0.286 55 T C 1.129 175.907 174.700 0.130 0.000 0.997 55 T CA -0.332 61.821 62.100 0.088 0.000 0.982 55 T CB 0.798 69.705 68.868 0.064 0.000 1.027 55 T HN 0.641 nan 8.240 nan 0.000 0.529 56 H N -0.076 119.002 119.070 0.012 0.000 2.387 56 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 56 H C 2.011 177.356 175.328 0.028 0.000 1.090 56 H CA 2.206 58.223 56.048 -0.051 0.000 1.332 56 H CB 0.057 29.722 29.762 -0.163 0.000 1.386 56 H HN 0.808 nan 8.280 nan 0.000 0.516 57 E N 1.143 121.368 120.200 0.042 0.000 2.072 57 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 57 E C 2.098 178.710 176.600 0.020 0.000 0.985 57 E CA 1.519 57.932 56.400 0.022 0.000 0.801 57 E CB -0.106 29.627 29.700 0.056 0.000 0.750 57 E HN 0.618 nan 8.360 nan 0.000 0.452 58 E N -1.144 119.080 120.200 0.039 0.000 2.150 58 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 58 E C 1.945 178.562 176.600 0.028 0.000 0.985 58 E CA 1.037 57.449 56.400 0.021 0.000 0.814 58 E CB -0.262 29.459 29.700 0.035 0.000 0.752 58 E HN 0.511 nan 8.360 nan 0.000 0.466 59 H N 0.706 119.760 119.070 -0.028 0.000 2.321 59 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 59 H C 2.348 177.695 175.328 0.031 0.000 1.087 59 H CA 1.864 57.922 56.048 0.017 0.000 1.319 59 H CB 0.209 29.986 29.762 0.025 0.000 1.379 59 H HN -0.063 nan 8.280 nan 0.000 0.501 60 R N -0.214 120.407 120.500 0.200 0.000 2.083 60 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 60 R C 2.098 178.331 176.300 -0.113 0.000 1.137 60 R CA 2.173 58.232 56.100 -0.069 0.000 0.951 60 R CB -0.524 29.710 30.300 -0.110 0.000 0.851 60 R HN 0.262 nan 8.270 nan 0.000 0.434 61 T N 0.187 114.713 114.554 -0.046 0.000 2.665 61 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 61 T C 2.013 176.694 174.700 -0.031 0.000 1.035 61 T CA 1.615 63.692 62.100 -0.038 0.000 1.151 61 T CB -0.453 68.393 68.868 -0.038 0.000 0.862 61 T HN 0.430 nan 8.240 nan 0.000 0.438 62 C N 0.751 120.007 119.300 -0.074 0.000 2.429 62 C HA 0.028 4.488 4.460 -0.000 0.000 0.277 62 C C 2.668 177.742 174.990 0.141 0.000 1.262 62 C CA 0.157 59.143 59.018 -0.055 0.000 1.733 62 C CB -1.280 26.312 27.740 -0.247 0.000 2.010 62 C HN 0.549 nan 8.230 nan 0.000 0.483 63 I N 0.731 121.342 120.570 0.068 0.000 2.226 63 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 63 I C 2.563 178.708 176.117 0.047 0.000 1.100 63 I CA 1.573 62.912 61.300 0.065 0.000 1.374 63 I CB -0.604 37.410 38.000 0.024 0.000 1.057 63 I HN 0.467 nan 8.210 nan 0.000 0.413 64 E N 0.934 121.143 120.200 0.014 0.000 2.077 64 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 64 E C 2.304 178.936 176.600 0.053 0.000 0.989 64 E CA 1.281 57.700 56.400 0.031 0.000 0.800 64 E CB -0.069 29.644 29.700 0.020 0.000 0.746 64 E HN 0.489 nan 8.360 nan 0.000 0.452 65 I N 1.035 121.658 120.570 0.089 0.000 2.226 65 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 65 I C 2.542 178.703 176.117 0.074 0.000 1.100 65 I CA 0.864 62.231 61.300 0.111 0.000 1.374 65 I CB -0.291 37.847 38.000 0.230 0.000 1.057 65 I HN 0.088 nan 8.210 nan 0.000 0.413 66 A N 0.480 123.354 122.820 0.091 0.000 1.877 66 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 66 A C 2.429 180.015 177.584 0.004 0.000 1.186 66 A CA 1.754 53.796 52.037 0.009 0.000 0.620 66 A CB -0.995 18.023 19.000 0.031 0.000 0.822 66 A HN 0.223 nan 8.150 nan 0.000 0.443 67 V N 0.160 120.088 119.914 0.022 0.000 2.332 67 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 67 V C 2.635 178.732 176.094 0.005 0.000 1.055 67 V CA 2.520 64.827 62.300 0.013 0.000 1.038 67 V CB -0.728 31.106 31.823 0.019 0.000 0.651 67 V HN 0.749 nan 8.190 nan 0.000 0.450 68 E N 0.440 120.647 120.200 0.011 0.000 2.106 68 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 68 E C 2.131 178.728 176.600 -0.004 0.000 0.984 68 E CA 1.945 58.348 56.400 0.005 0.000 0.806 68 E CB -0.437 29.270 29.700 0.013 0.000 0.750 68 E HN 0.591 nan 8.360 nan 0.000 0.458 69 T N -0.841 113.706 114.554 -0.011 0.000 2.904 69 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 69 T C 1.780 176.465 174.700 -0.025 0.000 1.059 69 T CA 1.175 63.260 62.100 -0.024 0.000 1.137 69 T CB -0.348 68.493 68.868 -0.046 0.000 0.879 69 T HN 0.261 nan 8.240 nan 0.000 0.467 70 C N 1.298 120.584 119.300 -0.023 0.000 2.594 70 C HA 0.252 4.712 4.460 -0.000 0.000 0.265 70 C C 1.298 176.279 174.990 -0.015 0.000 1.351 70 C CA -1.016 57.989 59.018 -0.021 0.000 1.744 70 C CB -0.939 26.789 27.740 -0.020 0.000 1.890 70 C HN 0.463 nan 8.230 nan 0.000 0.551 71 K N 0.957 121.349 120.400 -0.012 0.000 2.448 71 K HA 0.302 4.622 4.320 -0.000 0.000 0.278 71 K C 1.126 177.719 176.600 -0.012 0.000 1.009 71 K CA 1.140 57.421 56.287 -0.011 0.000 0.995 71 K CB 0.009 32.505 32.500 -0.008 0.000 0.917 71 K HN 0.452 nan 8.250 nan 0.000 0.481 72 G N 2.303 111.096 108.800 -0.012 0.000 2.143 72 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 72 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 72 G C -0.007 174.885 174.900 -0.013 0.000 0.991 72 G CA 0.702 45.795 45.100 -0.012 0.000 0.689 72 G HN 0.922 nan 8.290 nan 0.000 0.522 73 T N -3.496 111.049 114.554 -0.014 0.000 2.887 73 T HA 0.679 5.029 4.350 -0.000 0.000 0.292 73 T C 1.045 175.735 174.700 -0.016 0.000 1.087 73 T CA 0.060 62.151 62.100 -0.015 0.000 1.009 73 T CB 1.620 70.479 68.868 -0.015 0.000 1.203 73 T HN 0.518 nan 8.240 nan 0.000 0.518 74 K N 0.355 120.745 120.400 -0.017 0.000 2.525 74 K HA 0.278 4.598 4.320 -0.000 0.000 0.192 74 K C 0.180 176.772 176.600 -0.013 0.000 1.029 74 K CA -0.114 56.163 56.287 -0.018 0.000 1.029 74 K CB -0.229 32.258 32.500 -0.022 0.000 0.814 74 K HN 0.336 nan 8.250 nan 0.000 0.503 75 V N 2.506 122.413 119.914 -0.012 0.000 2.530 75 V HA 0.121 4.241 4.120 -0.000 0.000 0.282 75 V C 0.086 176.174 176.094 -0.009 0.000 1.048 75 V CA -0.480 61.815 62.300 -0.009 0.000 0.997 75 V CB 0.986 32.802 31.823 -0.013 0.000 0.987 75 V HN 0.247 nan 8.190 nan 0.000 0.477 76 K N 2.915 123.312 120.400 -0.005 0.000 2.139 76 K HA 0.725 5.045 4.320 -0.000 0.000 0.243 76 K C -1.151 175.451 176.600 0.003 0.000 0.983 76 K CA -0.797 55.488 56.287 -0.003 0.000 0.890 76 K CB 2.056 34.553 32.500 -0.005 0.000 1.090 76 K HN 0.405 nan 8.250 nan 0.000 0.445 77 V N 2.802 122.722 119.914 0.010 0.000 2.334 77 V HA 0.202 4.322 4.120 -0.000 0.000 0.281 77 V C -0.971 175.146 176.094 0.039 0.000 1.016 77 V CA -0.762 61.550 62.300 0.021 0.000 0.832 77 V CB 1.121 32.957 31.823 0.022 0.000 0.999 77 V HN 0.469 nan 8.190 nan 0.000 0.439 78 L N 5.865 127.117 121.223 0.049 0.000 2.297 78 L HA 0.760 5.100 4.340 -0.000 0.000 0.277 78 L C 0.600 177.521 176.870 0.085 0.000 1.040 78 L CA -0.001 54.884 54.840 0.075 0.000 0.867 78 L CB 0.677 42.785 42.059 0.081 0.000 1.244 78 L HN 0.701 nan 8.230 nan 0.000 0.433 79 A N 3.525 126.408 122.820 0.106 0.000 2.401 79 A HA 0.600 4.920 4.320 -0.000 0.000 0.259 79 A C 0.713 178.398 177.584 0.168 0.000 1.103 79 A CA 0.076 52.195 52.037 0.136 0.000 0.789 79 A CB 0.142 19.239 19.000 0.161 0.000 1.035 79 A HN 0.824 nan 8.150 nan 0.000 0.491 80 G N 0.180 109.082 108.800 0.169 0.000 2.365 80 G HA2 0.523 4.483 3.960 -0.000 0.000 0.249 80 G HA3 0.523 4.483 3.960 -0.000 0.000 0.249 80 G C 0.424 175.513 174.900 0.316 0.000 1.288 80 G CA 0.441 45.664 45.100 0.204 0.000 0.887 80 G HN 1.767 nan 8.290 nan 0.000 0.524 81 A N 2.321 125.316 122.820 0.291 0.000 2.524 81 A HA 0.640 4.960 4.320 -0.000 0.000 0.267 81 A C 0.869 178.600 177.584 0.246 0.000 0.881 81 A CA 0.343 52.552 52.037 0.286 0.000 1.077 81 A CB 0.032 19.177 19.000 0.241 0.000 1.220 81 A HN 1.220 nan 8.150 nan 0.000 0.488 82 G N -0.253 108.715 108.800 0.280 0.000 2.507 82 G HA2 0.509 4.469 3.960 -0.000 0.000 0.271 82 G HA3 0.509 4.469 3.960 -0.000 0.000 0.271 82 G C -0.123 174.937 174.900 0.266 0.000 1.189 82 G CA 0.434 45.703 45.100 0.282 0.000 0.859 82 G HN 0.737 nan 8.290 nan 0.000 0.542 83 S N -0.846 114.973 115.700 0.198 0.000 2.596 83 S HA 0.322 4.792 4.470 -0.000 0.000 0.270 83 S C 0.544 175.040 174.600 -0.174 0.000 1.155 83 S CA -0.534 57.729 58.200 0.104 0.000 0.827 83 S CB 1.410 64.634 63.200 0.041 0.000 1.130 83 S HN 0.738 nan 8.310 nan 0.000 0.467 84 N N 1.521 119.895 118.700 -0.542 0.000 2.398 84 N HA 0.226 4.966 4.740 -0.000 0.000 0.188 84 N C -0.007 175.306 175.510 -0.328 0.000 1.122 84 N CA 0.271 52.933 53.050 -0.647 0.000 0.866 84 N CB 0.020 37.921 38.487 -0.976 0.000 0.970 84 N HN 0.607 nan 8.380 nan 0.000 0.462 85 A N -0.247 122.440 122.820 -0.222 0.000 2.287 85 A HA 0.541 4.861 4.320 -0.000 0.000 0.317 85 A C 0.932 178.409 177.584 -0.178 0.000 1.220 85 A CA -0.600 51.298 52.037 -0.230 0.000 0.835 85 A CB 0.765 19.516 19.000 -0.414 0.000 1.180 85 A HN 0.139 nan 8.150 nan 0.000 0.500 86 T N 1.484 116.018 114.554 -0.033 0.000 2.746 86 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 86 T C 1.742 176.390 174.700 -0.087 0.000 1.039 86 T CA 2.625 64.725 62.100 -0.000 0.000 1.142 86 T CB -0.597 68.313 68.868 0.070 0.000 0.866 86 T HN 1.020 nan 8.240 nan 0.000 0.444 87 H N 1.382 120.443 119.070 -0.015 0.000 2.387 87 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 87 H C 1.981 177.294 175.328 -0.024 0.000 1.099 87 H CA 1.694 57.728 56.048 -0.024 0.000 1.315 87 H CB -0.506 29.244 29.762 -0.020 0.000 1.380 87 H HN 0.430 nan 8.280 nan 0.000 0.513 88 E N 0.671 120.610 120.200 -0.435 0.000 2.072 88 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 88 E C 2.573 179.119 176.600 -0.090 0.000 0.985 88 E CA 0.737 57.011 56.400 -0.211 0.000 0.801 88 E CB -0.168 29.375 29.700 -0.262 0.000 0.750 88 E HN 0.656 nan 8.360 nan 0.000 0.452 89 A N 1.069 123.836 122.820 -0.090 0.000 1.972 89 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 89 A C 2.477 180.039 177.584 -0.036 0.000 1.169 89 A CA 1.023 53.035 52.037 -0.041 0.000 0.635 89 A CB -0.553 18.390 19.000 -0.094 0.000 0.810 89 A HN 0.104 nan 8.150 nan 0.000 0.446 90 V N -0.206 119.675 119.914 -0.054 0.000 2.307 90 V HA -0.161 3.959 4.120 -0.000 0.000 0.245 90 V C 2.832 178.946 176.094 0.032 0.000 1.045 90 V CA 1.930 64.221 62.300 -0.016 0.000 1.024 90 V CB -1.361 30.453 31.823 -0.015 0.000 0.651 90 V HN 0.603 nan 8.190 nan 0.000 0.449 91 G N -0.246 108.573 108.800 0.033 0.000 2.440 91 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 91 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 91 G C 1.590 176.546 174.900 0.095 0.000 1.154 91 G CA 1.067 46.198 45.100 0.052 0.000 0.767 91 G HN 0.466 nan 8.290 nan 0.000 0.552 92 L N 0.559 121.820 121.223 0.064 0.000 2.093 92 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 92 L C 3.410 180.401 176.870 0.203 0.000 1.085 92 L CA 0.883 55.791 54.840 0.114 0.000 0.755 92 L CB -0.386 41.709 42.059 0.061 0.000 0.904 92 L HN 0.308 nan 8.230 nan 0.000 0.435 93 A N 0.183 123.087 122.820 0.140 0.000 1.902 93 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 93 A C 2.340 180.009 177.584 0.142 0.000 1.181 93 A CA 1.654 53.772 52.037 0.135 0.000 0.623 93 A CB -0.320 18.734 19.000 0.090 0.000 0.818 93 A HN 0.305 nan 8.150 nan 0.000 0.443 94 K N -1.645 118.840 120.400 0.142 0.000 2.057 94 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 94 K C 1.797 178.513 176.600 0.194 0.000 1.050 94 K CA 1.441 57.809 56.287 0.135 0.000 0.935 94 K CB -0.347 32.220 32.500 0.112 0.000 0.715 94 K HN 0.491 nan 8.250 nan 0.000 0.439 95 F N 1.926 121.934 119.950 0.097 0.000 2.095 95 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 95 F C 2.170 178.102 175.800 0.219 0.000 1.104 95 F CA 1.523 59.624 58.000 0.168 0.000 1.232 95 F CB -0.417 38.659 39.000 0.128 0.000 0.987 95 F HN -0.018 nan 8.300 nan 0.000 0.475 96 A N 0.225 123.143 122.820 0.163 0.000 1.877 96 A HA -0.240 4.080 4.320 -0.000 0.000 0.216 96 A C 2.335 179.935 177.584 0.026 0.000 1.186 96 A CA 1.919 53.991 52.037 0.058 0.000 0.620 96 A CB -0.908 18.183 19.000 0.151 0.000 0.822 96 A HN 0.496 nan 8.150 nan 0.000 0.443 97 K N -0.099 120.329 120.400 0.046 0.000 2.057 97 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 97 K C 1.837 178.413 176.600 -0.040 0.000 1.049 97 K CA 1.666 57.961 56.287 0.015 0.000 0.931 97 K CB -0.232 32.284 32.500 0.027 0.000 0.714 97 K HN 0.593 nan 8.250 nan 0.000 0.440 98 E N -0.485 119.673 120.200 -0.071 0.000 2.130 98 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 98 E C 1.036 177.406 176.600 -0.384 0.000 0.998 98 E CA 1.449 57.719 56.400 -0.216 0.000 0.806 98 E CB -0.076 29.469 29.700 -0.259 0.000 0.738 98 E HN 0.524 nan 8.360 nan 0.000 0.459 99 H N -1.727 117.221 119.070 -0.204 0.000 2.519 99 H HA 0.263 4.819 4.556 -0.000 0.000 0.289 99 H C 0.782 176.039 175.328 -0.118 0.000 1.040 99 H CA 0.444 56.370 56.048 -0.203 0.000 1.165 99 H CB 1.014 30.561 29.762 -0.358 0.000 1.462 99 H HN 0.279 nan 8.280 nan 0.000 0.555 100 G N -0.145 108.640 108.800 -0.024 0.000 2.159 100 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.227 100 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.227 100 G C 0.537 175.439 174.900 0.004 0.000 0.986 100 G CA -0.121 44.971 45.100 -0.013 0.000 0.651 100 G HN 0.657 nan 8.290 nan 0.000 0.523 101 A N 0.197 123.026 122.820 0.016 0.000 2.483 101 A HA 0.499 4.819 4.320 -0.000 0.000 0.238 101 A C 1.222 178.820 177.584 0.022 0.000 1.070 101 A CA 0.891 52.947 52.037 0.030 0.000 0.770 101 A CB 0.284 19.317 19.000 0.055 0.000 1.008 101 A HN 0.247 nan 8.150 nan 0.000 0.497 102 D N 0.901 121.313 120.400 0.021 0.000 2.277 102 D HA 0.181 4.821 4.640 -0.000 0.000 0.208 102 D C 0.905 177.214 176.300 0.015 0.000 0.962 102 D CA 1.700 55.704 54.000 0.007 0.000 0.865 102 D CB 0.377 41.175 40.800 -0.003 0.000 0.939 102 D HN 0.749 nan 8.370 nan 0.000 0.510 103 G N 0.346 109.174 108.800 0.047 0.000 2.550 103 G HA2 0.514 4.474 3.960 -0.000 0.000 0.293 103 G HA3 0.514 4.474 3.960 -0.000 0.000 0.293 103 G C -1.579 173.390 174.900 0.115 0.000 1.402 103 G CA -0.780 44.368 45.100 0.080 0.000 0.784 103 G HN 0.091 nan 8.290 nan 0.000 0.482 104 I N -2.077 118.583 120.570 0.150 0.000 2.785 104 I HA 0.862 5.032 4.170 -0.000 0.000 0.302 104 I C -1.367 174.852 176.117 0.169 0.000 1.069 104 I CA -1.349 60.046 61.300 0.159 0.000 1.045 104 I CB 2.346 40.443 38.000 0.162 0.000 1.236 104 I HN 0.500 nan 8.210 nan 0.000 0.429 105 L N 3.673 124.992 121.223 0.161 0.000 2.296 105 L HA 0.599 4.939 4.340 -0.000 0.000 0.286 105 L C -0.386 176.620 176.870 0.228 0.000 1.023 105 L CA 0.333 55.265 54.840 0.153 0.000 0.812 105 L CB 1.553 43.666 42.059 0.091 0.000 1.223 105 L HN 0.747 nan 8.230 nan 0.000 0.421 106 S N 4.319 120.188 115.700 0.281 0.000 2.718 106 S HA 0.410 4.880 4.470 -0.000 0.000 0.294 106 S C -0.782 174.104 174.600 0.477 0.000 1.157 106 S CA -0.516 57.908 58.200 0.373 0.000 1.121 106 S CB 0.897 64.344 63.200 0.411 0.000 1.015 106 S HN 0.605 nan 8.310 nan 0.000 0.479 107 V N 5.328 125.502 119.914 0.433 0.000 2.740 107 V HA 0.583 4.703 4.120 -0.000 0.000 0.303 107 V C 0.838 177.103 176.094 0.285 0.000 1.054 107 V CA 0.131 62.642 62.300 0.351 0.000 1.106 107 V CB 0.635 32.624 31.823 0.276 0.000 0.957 107 V HN 1.029 nan 8.190 nan 0.000 0.486 108 A N 8.249 131.193 122.820 0.205 0.000 2.531 108 A HA 0.364 4.684 4.320 -0.000 0.000 0.236 108 A C -2.229 175.319 177.584 -0.060 0.000 1.062 108 A CA -0.837 51.261 52.037 0.102 0.000 0.760 108 A CB -0.546 18.503 19.000 0.083 0.000 0.995 108 A HN 0.817 nan 8.150 nan 0.000 0.501 109 P HA 0.100 nan 4.420 nan 0.000 0.258 109 P C -0.879 176.248 177.300 -0.288 0.000 1.172 109 P CA 0.886 63.702 63.100 -0.472 0.000 0.762 109 P CB -0.155 31.193 31.700 -0.586 0.000 0.764 110 Y N 2.401 122.678 120.300 -0.039 0.000 2.335 110 Y HA 0.362 4.912 4.550 -0.000 0.000 0.323 110 Y C 1.504 177.468 175.900 0.108 0.000 1.224 110 Y CA -1.103 57.009 58.100 0.019 0.000 1.241 110 Y CB 0.116 38.596 38.460 0.034 0.000 1.235 110 Y HN 0.509 nan 8.280 nan 0.000 0.492 111 Y N 1.183 121.547 120.300 0.106 0.000 2.884 111 Y HA -0.449 4.101 4.550 -0.000 0.000 0.483 111 Y C 1.226 177.118 175.900 -0.013 0.000 1.209 111 Y CA 2.317 60.455 58.100 0.064 0.000 2.681 111 Y CB -1.530 37.011 38.460 0.135 0.000 0.894 111 Y HN 0.830 nan 8.280 nan 0.000 0.529 112 N N 1.139 119.768 118.700 -0.119 0.000 2.336 112 N HA 0.056 4.796 4.740 -0.000 0.000 0.189 112 N C -0.027 175.376 175.510 -0.177 0.000 1.113 112 N CA 0.950 53.878 53.050 -0.204 0.000 0.858 112 N CB -0.146 38.272 38.487 -0.114 0.000 0.970 112 N HN 0.566 nan 8.380 nan 0.000 0.471 113 K N 0.742 121.052 120.400 -0.150 0.000 3.419 113 K HA -0.107 4.213 4.320 -0.000 0.000 0.272 113 K C -2.144 174.393 176.600 -0.105 0.000 0.973 113 K CA 0.330 56.547 56.287 -0.117 0.000 0.749 113 K CB -1.223 31.208 32.500 -0.116 0.000 1.403 113 K HN 0.468 nan 8.250 nan 0.000 0.456 114 P HA -0.028 nan 4.420 nan 0.000 0.270 114 P C 0.354 177.619 177.300 -0.058 0.000 1.223 114 P CA -0.041 63.001 63.100 -0.096 0.000 0.785 114 P CB 0.572 32.189 31.700 -0.139 0.000 0.923 115 T N -1.222 113.312 114.554 -0.035 0.000 2.754 115 T HA 0.062 4.412 4.350 -0.000 0.000 0.286 115 T C 1.432 176.139 174.700 0.012 0.000 0.997 115 T CA -0.469 61.623 62.100 -0.013 0.000 0.982 115 T CB 0.326 69.190 68.868 -0.007 0.000 1.027 115 T HN 0.282 nan 8.240 nan 0.000 0.529 116 Q N 0.024 119.838 119.800 0.023 0.000 2.135 116 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 116 Q C 2.231 178.287 176.000 0.093 0.000 0.981 116 Q CA 1.837 57.673 55.803 0.055 0.000 0.856 116 Q CB -0.628 28.131 28.738 0.036 0.000 0.902 116 Q HN 0.880 nan 8.270 nan 0.000 0.425 117 Q N 0.251 120.090 119.800 0.066 0.000 2.084 117 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 117 Q C 1.978 178.063 176.000 0.140 0.000 0.978 117 Q CA 1.925 57.786 55.803 0.097 0.000 0.844 117 Q CB -0.795 27.973 28.738 0.049 0.000 0.898 117 Q HN 0.388 nan 8.270 nan 0.000 0.426 118 G N 0.495 109.342 108.800 0.078 0.000 2.418 118 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 118 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 118 G C 1.362 176.302 174.900 0.067 0.000 1.158 118 G CA 0.930 46.062 45.100 0.053 0.000 0.771 118 G HN 0.389 nan 8.290 nan 0.000 0.545 119 L N -0.994 120.274 121.223 0.074 0.000 2.083 119 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 119 L C 2.575 179.595 176.870 0.250 0.000 1.083 119 L CA 1.258 56.161 54.840 0.105 0.000 0.752 119 L CB -0.459 41.688 42.059 0.146 0.000 0.899 119 L HN 0.323 nan 8.230 nan 0.000 0.433 120 Y N 1.105 121.490 120.300 0.142 0.000 2.145 120 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 120 Y C 2.476 178.459 175.900 0.139 0.000 1.145 120 Y CA 1.765 59.958 58.100 0.155 0.000 1.148 120 Y CB -0.111 38.406 38.460 0.095 0.000 0.981 120 Y HN 0.173 nan 8.280 nan 0.000 0.507 121 E N -1.319 118.948 120.200 0.111 0.000 2.106 121 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 121 E C 1.947 178.531 176.600 -0.027 0.000 0.984 121 E CA 1.184 57.586 56.400 0.003 0.000 0.806 121 E CB -0.364 29.391 29.700 0.091 0.000 0.750 121 E HN 0.632 nan 8.360 nan 0.000 0.458 122 H N 0.021 119.027 119.070 -0.107 0.000 2.267 122 H HA -0.204 4.352 4.556 -0.000 0.000 0.297 122 H C 1.612 176.825 175.328 -0.192 0.000 1.080 122 H CA 1.981 57.911 56.048 -0.197 0.000 1.278 122 H CB -0.225 29.338 29.762 -0.332 0.000 1.365 122 H HN 0.135 nan 8.280 nan 0.000 0.489 123 Y N 0.650 120.926 120.300 -0.041 0.000 2.314 123 Y HA -0.065 4.485 4.550 -0.000 0.000 0.293 123 Y C 2.694 178.486 175.900 -0.179 0.000 1.129 123 Y CA 1.333 59.364 58.100 -0.114 0.000 1.201 123 Y CB -0.273 38.184 38.460 -0.005 0.000 0.999 123 Y HN 0.245 nan 8.280 nan 0.000 0.541 124 K N 0.338 120.660 120.400 -0.129 0.000 2.057 124 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 124 K C 2.271 178.803 176.600 -0.113 0.000 1.049 124 K CA 1.240 57.404 56.287 -0.204 0.000 0.931 124 K CB -0.253 32.007 32.500 -0.400 0.000 0.714 124 K HN 0.241 nan 8.250 nan 0.000 0.440 125 A N 1.269 124.019 122.820 -0.117 0.000 1.902 125 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 125 A C 2.081 179.615 177.584 -0.084 0.000 1.181 125 A CA 1.502 53.483 52.037 -0.092 0.000 0.623 125 A CB -0.540 18.401 19.000 -0.099 0.000 0.818 125 A HN 0.345 nan 8.150 nan 0.000 0.443 126 I N -0.200 120.300 120.570 -0.118 0.000 2.179 126 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 126 I C 2.955 179.072 176.117 -0.001 0.000 1.088 126 I CA 1.176 62.435 61.300 -0.069 0.000 1.357 126 I CB -0.329 37.627 38.000 -0.073 0.000 1.051 126 I HN 0.338 nan 8.210 nan 0.000 0.409 127 A N -0.080 122.747 122.820 0.012 0.000 1.972 127 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 127 A C 2.228 179.815 177.584 0.004 0.000 1.169 127 A CA 1.477 53.526 52.037 0.020 0.000 0.635 127 A CB -0.546 18.462 19.000 0.012 0.000 0.810 127 A HN 0.510 nan 8.150 nan 0.000 0.446 128 Q N -0.104 119.688 119.800 -0.012 0.000 2.378 128 Q HA -0.076 4.264 4.340 -0.000 0.000 0.205 128 Q C 2.172 178.171 176.000 -0.002 0.000 0.954 128 Q CA 1.246 57.043 55.803 -0.010 0.000 0.901 128 Q CB -0.106 28.621 28.738 -0.019 0.000 0.981 128 Q HN 0.844 nan 8.270 nan 0.000 0.483 129 S N -0.586 115.115 115.700 0.001 0.000 2.496 129 S HA 0.048 4.518 4.470 -0.000 0.000 0.224 129 S C 0.789 175.402 174.600 0.020 0.000 0.996 129 S CA 0.165 58.371 58.200 0.011 0.000 0.927 129 S CB -0.065 63.142 63.200 0.012 0.000 0.774 129 S HN 0.172 nan 8.310 nan 0.000 0.524 130 V N -0.922 119.006 119.914 0.023 0.000 3.130 130 V HA 0.670 4.790 4.120 -0.000 0.000 0.310 130 V C -0.755 175.351 176.094 0.020 0.000 1.158 130 V CA -0.549 61.767 62.300 0.027 0.000 1.029 130 V CB 1.992 33.841 31.823 0.042 0.000 1.057 130 V HN 0.200 nan 8.190 nan 0.000 0.436 131 D N 0.939 121.348 120.400 0.015 0.000 2.424 131 D HA 0.204 4.844 4.640 -0.000 0.000 0.220 131 D C 0.476 176.780 176.300 0.007 0.000 1.150 131 D CA 0.052 54.057 54.000 0.008 0.000 0.831 131 D CB -0.040 40.760 40.800 0.000 0.000 0.981 131 D HN 0.870 nan 8.370 nan 0.000 0.500 132 I N -3.729 116.852 120.570 0.019 0.000 2.793 132 I HA 0.632 4.802 4.170 -0.000 0.000 0.313 132 I C -2.640 173.502 176.117 0.041 0.000 0.998 132 I CA -2.913 58.398 61.300 0.019 0.000 1.140 132 I CB 1.237 39.252 38.000 0.025 0.000 1.327 132 I HN -0.405 nan 8.210 nan 0.000 0.491 133 P HA 0.156 nan 4.420 nan 0.000 0.268 133 P C -0.908 176.532 177.300 0.234 0.000 1.205 133 P CA -0.051 63.103 63.100 0.090 0.000 0.771 133 P CB 0.867 32.484 31.700 -0.139 0.000 0.858 134 V N 4.668 124.773 119.914 0.317 0.000 2.487 134 V HA 0.302 4.422 4.120 -0.000 0.000 0.298 134 V C -0.162 176.011 176.094 0.132 0.000 1.028 134 V CA -0.642 61.792 62.300 0.223 0.000 0.860 134 V CB 1.644 33.547 31.823 0.133 0.000 0.991 134 V HN 0.343 nan 8.190 nan 0.000 0.427 135 L N 6.169 127.420 121.223 0.047 0.000 2.272 135 L HA 0.570 4.910 4.340 -0.000 0.000 0.289 135 L C -0.163 176.650 176.870 -0.095 0.000 1.032 135 L CA 0.161 54.874 54.840 -0.212 0.000 0.810 135 L CB 1.103 43.048 42.059 -0.191 0.000 1.205 135 L HN 0.507 nan 8.230 nan 0.000 0.422 136 L N 4.438 125.550 121.223 -0.185 0.000 2.473 136 L HA 0.176 4.516 4.340 -0.000 0.000 0.268 136 L C -0.953 175.961 176.870 0.074 0.000 1.215 136 L CA -0.252 54.480 54.840 -0.179 0.000 0.823 136 L CB 0.233 42.075 42.059 -0.362 0.000 1.099 136 L HN 0.540 nan 8.230 nan 0.000 0.483 137 Y N 2.060 122.374 120.300 0.023 0.000 2.322 137 Y HA 0.345 4.895 4.550 -0.000 0.000 0.324 137 Y C -0.892 175.062 175.900 0.089 0.000 1.027 137 Y CA -1.888 56.246 58.100 0.058 0.000 1.179 137 Y CB 1.265 39.784 38.460 0.098 0.000 1.136 137 Y HN 0.550 nan 8.280 nan 0.000 0.449 138 N N 4.262 123.060 118.700 0.163 0.000 2.437 138 N HA 0.503 5.243 4.740 -0.000 0.000 0.259 138 N C -1.775 173.661 175.510 -0.124 0.000 0.983 138 N CA -0.174 52.867 53.050 -0.016 0.000 0.937 138 N CB 1.430 39.942 38.487 0.041 0.000 1.122 138 N HN 0.427 nan 8.380 nan 0.000 0.499 139 V N 6.952 126.712 119.914 -0.257 0.000 2.666 139 V HA 0.402 4.522 4.120 -0.000 0.000 0.261 139 V C -2.090 173.937 176.094 -0.111 0.000 0.892 139 V CA -1.471 60.704 62.300 -0.207 0.000 0.937 139 V CB 1.422 33.007 31.823 -0.398 0.000 1.063 139 V HN 0.641 nan 8.190 nan 0.000 0.494 140 P HA -0.004 nan 4.420 nan 0.000 0.220 140 P C 1.625 178.915 177.300 -0.016 0.000 1.148 140 P CA 1.594 64.676 63.100 -0.029 0.000 0.803 140 P CB 0.205 31.894 31.700 -0.017 0.000 0.782 141 G N -0.373 108.418 108.800 -0.015 0.000 2.443 141 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 141 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 141 G C 1.688 176.592 174.900 0.007 0.000 1.131 141 G CA 0.366 45.464 45.100 -0.002 0.000 0.775 141 G HN 0.257 nan 8.290 nan 0.000 0.547 142 R N -0.523 119.976 120.500 -0.003 0.000 2.146 142 R HA 0.058 4.398 4.340 -0.000 0.000 0.206 142 R C 2.825 179.146 176.300 0.034 0.000 1.049 142 R CA 1.325 57.429 56.100 0.007 0.000 1.029 142 R CB -0.089 30.203 30.300 -0.012 0.000 0.949 142 R HN 0.445 nan 8.270 nan 0.000 0.471 143 T N -3.354 111.217 114.554 0.030 0.000 3.035 143 T HA 0.145 4.495 4.350 -0.000 0.000 0.259 143 T C 1.535 176.279 174.700 0.072 0.000 1.078 143 T CA 0.764 62.917 62.100 0.090 0.000 1.132 143 T CB 0.573 69.471 68.868 0.049 0.000 0.900 143 T HN 0.349 nan 8.240 nan 0.000 0.480 144 G N 0.933 109.752 108.800 0.032 0.000 2.179 144 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 144 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 144 G C 0.362 175.255 174.900 -0.012 0.000 0.977 144 G CA 0.366 45.473 45.100 0.011 0.000 0.641 144 G HN 1.475 nan 8.290 nan 0.000 0.533 145 C N -1.349 117.943 119.300 -0.013 0.000 3.236 145 C HA 0.936 5.396 4.460 -0.000 0.000 0.312 145 C C -0.556 174.427 174.990 -0.013 0.000 1.374 145 C CA -0.726 58.279 59.018 -0.021 0.000 1.455 145 C CB 1.865 29.582 27.740 -0.037 0.000 1.834 145 C HN 0.884 nan 8.230 nan 0.000 0.460 146 E N 0.772 120.969 120.200 -0.005 0.000 2.234 146 E HA 0.685 5.035 4.350 -0.000 0.000 0.266 146 E C -1.177 175.438 176.600 0.025 0.000 0.877 146 E CA -0.526 55.877 56.400 0.005 0.000 0.758 146 E CB 1.228 30.928 29.700 0.001 0.000 1.170 146 E HN 0.691 nan 8.360 nan 0.000 0.415 147 I N 4.028 124.625 120.570 0.045 0.000 2.379 147 I HA 0.153 4.323 4.170 -0.000 0.000 0.290 147 I C 0.567 176.709 176.117 0.042 0.000 1.063 147 I CA -0.445 60.898 61.300 0.072 0.000 1.351 147 I CB 0.611 38.672 38.000 0.102 0.000 1.410 147 I HN 0.527 nan 8.210 nan 0.000 0.505 148 S N 3.300 119.022 115.700 0.037 0.000 2.589 148 S HA 0.097 4.567 4.470 -0.000 0.000 0.265 148 S C 1.227 175.833 174.600 0.009 0.000 1.342 148 S CA -0.453 57.755 58.200 0.014 0.000 1.005 148 S CB 1.164 64.368 63.200 0.005 0.000 0.909 148 S HN 0.665 nan 8.310 nan 0.000 0.555 149 T N 1.285 115.833 114.554 -0.010 0.000 2.699 149 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 149 T C 1.369 176.054 174.700 -0.025 0.000 1.036 149 T CA 2.170 64.257 62.100 -0.022 0.000 1.147 149 T CB -0.852 67.992 68.868 -0.040 0.000 0.862 149 T HN 0.884 nan 8.240 nan 0.000 0.446 150 D N 0.318 120.697 120.400 -0.036 0.000 2.116 150 D HA -0.120 4.520 4.640 -0.000 0.000 0.193 150 D C 2.186 178.492 176.300 0.010 0.000 0.998 150 D CA 1.624 55.604 54.000 -0.034 0.000 0.836 150 D CB -0.208 40.565 40.800 -0.045 0.000 0.951 150 D HN 0.292 nan 8.370 nan 0.000 0.449 151 T N -0.171 114.404 114.554 0.036 0.000 2.746 151 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 151 T C 2.083 176.859 174.700 0.127 0.000 1.039 151 T CA 0.992 63.151 62.100 0.100 0.000 1.142 151 T CB -0.279 68.664 68.868 0.125 0.000 0.866 151 T HN 0.193 nan 8.240 nan 0.000 0.444 152 I N 0.567 121.181 120.570 0.073 0.000 2.208 152 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 152 I C 2.228 178.402 176.117 0.094 0.000 1.097 152 I CA 1.374 62.705 61.300 0.052 0.000 1.363 152 I CB -0.357 37.645 38.000 0.002 0.000 1.051 152 I HN 0.217 nan 8.210 nan 0.000 0.413 153 I N 0.402 121.017 120.570 0.074 0.000 2.315 153 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 153 I C 2.602 178.826 176.117 0.178 0.000 1.117 153 I CA 1.238 62.601 61.300 0.106 0.000 1.404 153 I CB -0.315 37.712 38.000 0.045 0.000 1.071 153 I HN 0.189 nan 8.210 nan 0.000 0.419 154 K N 1.274 121.761 120.400 0.144 0.000 2.057 154 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 154 K C 2.189 178.955 176.600 0.277 0.000 1.050 154 K CA 1.202 57.588 56.287 0.164 0.000 0.935 154 K CB 0.018 32.560 32.500 0.071 0.000 0.715 154 K HN 0.248 nan 8.250 nan 0.000 0.439 155 L N 0.122 121.521 121.223 0.294 0.000 2.046 155 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 155 L C 2.350 179.320 176.870 0.166 0.000 1.077 155 L CA 1.100 56.077 54.840 0.228 0.000 0.747 155 L CB -0.412 41.730 42.059 0.139 0.000 0.896 155 L HN 0.202 nan 8.230 nan 0.000 0.432 156 F N 0.802 120.782 119.950 0.049 0.000 2.134 156 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 156 F C 2.637 178.470 175.800 0.056 0.000 1.097 156 F CA 1.572 59.594 58.000 0.037 0.000 1.264 156 F CB -0.093 38.922 39.000 0.025 0.000 1.001 156 F HN -0.123 nan 8.300 nan 0.000 0.479 157 R N -0.275 120.330 120.500 0.175 0.000 2.153 157 R HA -0.075 4.265 4.340 -0.000 0.000 0.218 157 R C 1.372 177.681 176.300 0.015 0.000 1.072 157 R CA 1.341 57.489 56.100 0.080 0.000 0.990 157 R CB -0.274 30.122 30.300 0.160 0.000 0.889 157 R HN 0.281 nan 8.270 nan 0.000 0.452 158 D N -0.816 119.624 120.400 0.067 0.000 2.301 158 D HA 0.036 4.676 4.640 -0.000 0.000 0.206 158 D C -0.072 176.239 176.300 0.019 0.000 0.979 158 D CA 0.598 54.646 54.000 0.080 0.000 0.874 158 D CB 0.370 41.296 40.800 0.211 0.000 0.968 158 D HN 0.099 nan 8.370 nan 0.000 0.510 159 C N 2.091 121.376 119.300 -0.024 0.000 2.293 159 C HA 0.209 4.669 4.460 -0.000 0.000 0.323 159 C C 1.831 176.762 174.990 -0.099 0.000 1.240 159 C CA -1.305 57.684 59.018 -0.047 0.000 1.497 159 C CB 1.347 29.066 27.740 -0.035 0.000 2.171 159 C HN 0.312 nan 8.230 nan 0.000 0.465 160 E N 3.574 123.724 120.200 -0.084 0.000 2.097 160 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 160 E C 1.328 177.877 176.600 -0.085 0.000 1.000 160 E CA 2.297 58.636 56.400 -0.102 0.000 0.804 160 E CB -0.063 29.600 29.700 -0.061 0.000 0.740 160 E HN 0.845 nan 8.360 nan 0.000 0.454 161 N N 0.793 119.475 118.700 -0.030 0.000 2.336 161 N HA 0.037 4.777 4.740 -0.000 0.000 0.189 161 N C 0.549 176.118 175.510 0.099 0.000 1.113 161 N CA 0.056 53.122 53.050 0.025 0.000 0.858 161 N CB -0.200 38.305 38.487 0.031 0.000 0.970 161 N HN 0.205 nan 8.380 nan 0.000 0.471 162 I N 2.149 122.746 120.570 0.045 0.000 2.379 162 I HA 0.026 4.196 4.170 -0.000 0.000 0.290 162 I C 0.521 176.736 176.117 0.162 0.000 1.063 162 I CA -0.653 60.694 61.300 0.079 0.000 1.351 162 I CB 0.409 38.417 38.000 0.013 0.000 1.410 162 I HN 0.119 nan 8.210 nan 0.000 0.505 163 Y N 4.669 125.046 120.300 0.128 0.000 2.445 163 Y HA 0.692 5.242 4.550 -0.000 0.000 0.247 163 Y C 0.671 176.764 175.900 0.322 0.000 1.129 163 Y CA -0.056 58.196 58.100 0.252 0.000 1.251 163 Y CB 0.406 38.949 38.460 0.138 0.000 1.176 163 Y HN 0.495 nan 8.280 nan 0.000 0.522 164 G N 0.133 108.789 108.800 -0.240 0.000 2.336 164 G HA2 0.383 4.343 3.960 -0.000 0.000 0.286 164 G HA3 0.383 4.343 3.960 -0.000 0.000 0.286 164 G C -2.181 172.553 174.900 -0.275 0.000 1.269 164 G CA -0.160 44.794 45.100 -0.244 0.000 0.873 164 G HN 0.449 nan 8.290 nan 0.000 0.494 165 V N 0.008 119.801 119.914 -0.202 0.000 2.808 165 V HA 0.764 4.884 4.120 -0.000 0.000 0.308 165 V C -0.764 175.285 176.094 -0.074 0.000 1.099 165 V CA -0.851 61.375 62.300 -0.123 0.000 0.920 165 V CB 1.820 33.599 31.823 -0.074 0.000 1.014 165 V HN 0.924 nan 8.190 nan 0.000 0.425 166 K N 4.856 125.245 120.400 -0.019 0.000 2.285 166 K HA 0.387 4.707 4.320 -0.000 0.000 0.286 166 K C -0.549 176.133 176.600 0.136 0.000 1.072 166 K CA -0.388 55.901 56.287 0.004 0.000 0.913 166 K CB 0.743 33.167 32.500 -0.126 0.000 1.067 166 K HN 0.667 nan 8.250 nan 0.000 0.479 167 E N 2.880 123.128 120.200 0.079 0.000 2.134 167 E HA 0.268 4.618 4.350 -0.000 0.000 0.278 167 E C -1.058 175.604 176.600 0.104 0.000 0.959 167 E CA -0.347 56.108 56.400 0.092 0.000 0.783 167 E CB 1.827 31.546 29.700 0.031 0.000 1.095 167 E HN 0.651 nan 8.360 nan 0.000 0.399 168 A N 2.360 125.268 122.820 0.146 0.000 3.204 168 A HA 0.269 4.589 4.320 -0.000 0.000 0.327 168 A C 0.512 178.117 177.584 0.036 0.000 0.998 168 A CA -0.436 51.663 52.037 0.103 0.000 0.891 168 A CB -0.095 19.038 19.000 0.222 0.000 1.061 168 A HN 0.429 nan 8.150 nan 0.000 0.478 169 S N -0.920 114.788 115.700 0.013 0.000 2.733 169 S HA 0.412 4.882 4.470 -0.000 0.000 0.247 169 S C 1.154 175.747 174.600 -0.011 0.000 1.043 169 S CA 0.586 58.785 58.200 -0.002 0.000 1.066 169 S CB -0.070 63.131 63.200 0.003 0.000 1.045 169 S HN 2.083 nan 8.310 nan 0.000 0.586 170 G N 2.311 111.101 108.800 -0.018 0.000 2.323 170 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.292 170 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.292 170 G C -0.166 174.729 174.900 -0.009 0.000 1.040 170 G CA 0.342 45.431 45.100 -0.018 0.000 0.942 170 G HN 0.653 nan 8.290 nan 0.000 0.506 171 N N -0.422 118.273 118.700 -0.008 0.000 2.727 171 N HA 0.322 5.062 4.740 -0.000 0.000 0.252 171 N C 1.028 176.532 175.510 -0.009 0.000 1.283 171 N CA -0.727 52.319 53.050 -0.007 0.000 0.782 171 N CB 0.589 39.073 38.487 -0.005 0.000 1.199 171 N HN 0.049 nan 8.380 nan 0.000 0.520 172 I N 1.241 121.804 120.570 -0.012 0.000 2.493 172 I HA -0.126 4.044 4.170 -0.000 0.000 0.254 172 I C 1.867 177.973 176.117 -0.019 0.000 1.160 172 I CA 1.176 62.464 61.300 -0.020 0.000 1.445 172 I CB -0.005 37.981 38.000 -0.024 0.000 1.086 172 I HN 0.538 nan 8.210 nan 0.000 0.433 173 D N 0.486 120.878 120.400 -0.012 0.000 2.117 173 D HA -0.293 4.347 4.640 -0.000 0.000 0.197 173 D C 2.133 178.432 176.300 -0.002 0.000 0.987 173 D CA 1.349 55.345 54.000 -0.007 0.000 0.829 173 D CB -0.008 40.790 40.800 -0.003 0.000 0.961 173 D HN 0.379 nan 8.370 nan 0.000 0.460 174 K N 0.040 120.438 120.400 -0.003 0.000 2.057 174 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 174 K C 2.416 179.014 176.600 -0.004 0.000 1.049 174 K CA 1.421 57.708 56.287 -0.000 0.000 0.931 174 K CB -0.146 32.352 32.500 -0.003 0.000 0.714 174 K HN 0.218 nan 8.250 nan 0.000 0.440 175 C N 0.216 119.507 119.300 -0.014 0.000 2.413 175 C HA -0.088 4.372 4.460 -0.000 0.000 0.276 175 C C 2.585 177.559 174.990 -0.026 0.000 1.248 175 C CA 0.558 59.561 59.018 -0.025 0.000 1.742 175 C CB -0.662 27.057 27.740 -0.034 0.000 2.017 175 C HN 0.328 nan 8.230 nan 0.000 0.481 176 V N 1.123 121.023 119.914 -0.023 0.000 2.295 176 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 176 V C 2.375 178.468 176.094 -0.001 0.000 1.049 176 V CA 2.484 64.769 62.300 -0.026 0.000 1.024 176 V CB -0.753 31.053 31.823 -0.028 0.000 0.648 176 V HN 0.475 nan 8.190 nan 0.000 0.447 177 D N 0.221 120.644 120.400 0.038 0.000 2.104 177 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 177 D C 2.066 178.466 176.300 0.168 0.000 0.994 177 D CA 1.641 55.721 54.000 0.134 0.000 0.830 177 D CB -0.230 40.624 40.800 0.090 0.000 0.959 177 D HN 0.369 nan 8.370 nan 0.000 0.452 178 L N -0.205 121.051 121.223 0.055 0.000 1.989 178 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 178 L C 2.693 179.557 176.870 -0.009 0.000 1.071 178 L CA 0.912 55.761 54.840 0.014 0.000 0.749 178 L CB -0.368 41.671 42.059 -0.034 0.000 0.890 178 L HN 0.121 nan 8.230 nan 0.000 0.431 179 L N -1.020 120.182 121.223 -0.036 0.000 2.313 179 L HA -0.050 4.290 4.340 -0.000 0.000 0.214 179 L C 2.684 179.513 176.870 -0.068 0.000 1.119 179 L CA 0.538 55.340 54.840 -0.063 0.000 0.809 179 L CB -0.602 41.419 42.059 -0.064 0.000 0.933 179 L HN 0.222 nan 8.230 nan 0.000 0.449 180 A N -0.716 122.055 122.820 -0.082 0.000 1.929 180 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 180 A C 2.045 179.477 177.584 -0.253 0.000 1.176 180 A CA 1.110 53.036 52.037 -0.184 0.000 0.628 180 A CB -0.491 18.352 19.000 -0.261 0.000 0.816 180 A HN 0.411 nan 8.150 nan 0.000 0.444 181 H N -1.932 117.114 119.070 -0.041 0.000 2.520 181 H HA 0.117 4.673 4.556 -0.000 0.000 0.279 181 H C 0.005 175.309 175.328 -0.040 0.000 0.990 181 H CA 1.269 57.298 56.048 -0.032 0.000 1.288 181 H CB 0.566 30.313 29.762 -0.026 0.000 1.446 181 H HN 0.485 nan 8.280 nan 0.000 0.538 182 E N 1.079 121.294 120.200 0.025 0.000 3.132 182 E HA 0.171 4.521 4.350 -0.000 0.000 0.241 182 E C -2.097 174.415 176.600 -0.147 0.000 1.196 182 E CA -2.020 54.339 56.400 -0.068 0.000 0.869 182 E CB 0.745 30.363 29.700 -0.138 0.000 1.387 182 E HN 0.040 nan 8.360 nan 0.000 0.393 183 P HA -0.037 nan 4.420 nan 0.000 0.230 183 P C 0.070 177.323 177.300 -0.080 0.000 1.158 183 P CA 0.373 63.428 63.100 -0.075 0.000 0.769 183 P CB 0.404 32.082 31.700 -0.036 0.000 0.807 188 I N 2.964 123.514 120.570 -0.035 0.000 2.433 188 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 188 I C 0.425 176.530 176.117 -0.020 0.000 1.001 188 I CA -0.426 60.862 61.300 -0.020 0.000 1.119 188 I CB 1.762 39.742 38.000 -0.032 0.000 1.289 188 I HN 0.747 nan 8.210 nan 0.000 0.438 189 S N 3.670 119.363 115.700 -0.012 0.000 2.510 189 S HA 0.407 4.877 4.470 -0.000 0.000 0.279 189 S C 0.916 175.505 174.600 -0.017 0.000 1.284 189 S CA -0.153 58.041 58.200 -0.010 0.000 1.059 189 S CB 0.532 63.730 63.200 -0.002 0.000 0.901 189 S HN 0.877 nan 8.310 nan 0.000 0.491 190 G N 3.584 112.380 108.800 -0.006 0.000 3.575 190 G HA2 0.283 4.243 3.960 -0.000 0.000 0.273 190 G HA3 0.283 4.243 3.960 -0.000 0.000 0.273 190 G C -0.238 174.659 174.900 -0.005 0.000 1.053 190 G CA -0.370 44.726 45.100 -0.006 0.000 0.803 190 G HN 0.692 nan 8.290 nan 0.000 0.528 191 E N 0.573 120.754 120.200 -0.031 0.000 2.279 191 E HA 0.141 4.491 4.350 -0.000 0.000 0.252 191 E C -0.228 176.333 176.600 -0.065 0.000 0.894 191 E CA -0.538 55.803 56.400 -0.098 0.000 0.785 191 E CB 1.505 31.140 29.700 -0.108 0.000 1.237 191 E HN -0.029 nan 8.360 nan 0.000 0.418 192 D N 2.505 122.875 120.400 -0.050 0.000 2.133 192 D HA -0.199 4.441 4.640 -0.000 0.000 0.195 192 D C 1.759 178.067 176.300 0.013 0.000 0.997 192 D CA 1.343 55.352 54.000 0.014 0.000 0.840 192 D CB 0.224 41.070 40.800 0.076 0.000 0.947 192 D HN 0.524 nan 8.370 nan 0.000 0.452 193 A N 1.135 123.936 122.820 -0.031 0.000 2.019 193 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 193 A C 2.079 179.732 177.584 0.115 0.000 1.164 193 A CA 0.930 52.977 52.037 0.017 0.000 0.644 193 A CB -0.608 18.349 19.000 -0.072 0.000 0.805 193 A HN 0.471 nan 8.150 nan 0.000 0.449 194 I N -5.017 115.592 120.570 0.065 0.000 3.877 194 I HA 0.261 4.431 4.170 -0.000 0.000 0.332 194 I C 0.694 176.848 176.117 0.061 0.000 1.525 194 I CA -0.373 60.974 61.300 0.078 0.000 1.146 194 I CB -0.060 37.967 38.000 0.044 0.000 1.137 194 I HN -0.127 nan 8.210 nan 0.000 0.424 195 N N 2.049 120.795 118.700 0.076 0.000 2.036 195 N HA -0.286 4.454 4.740 -0.000 0.000 0.195 195 N C 1.595 177.162 175.510 0.095 0.000 1.037 195 N CA 2.112 55.206 53.050 0.074 0.000 0.855 195 N CB -0.615 37.923 38.487 0.085 0.000 1.033 195 N HN 0.677 nan 8.380 nan 0.000 0.423 196 Y N 2.153 122.488 120.300 0.058 0.000 2.097 196 Y HA -0.092 4.458 4.550 -0.000 0.000 0.282 196 Y C -0.849 175.072 175.900 0.036 0.000 1.152 196 Y CA 1.507 59.647 58.100 0.066 0.000 1.136 196 Y CB -1.300 37.205 38.460 0.076 0.000 0.975 196 Y HN 0.110 nan 8.280 nan 0.000 0.498 197 P HA -0.194 nan 4.420 nan 0.000 0.216 197 P C 1.758 178.906 177.300 -0.253 0.000 1.150 197 P CA 2.203 65.126 63.100 -0.295 0.000 0.837 197 P CB -0.114 31.544 31.700 -0.071 0.000 0.786 198 I N -1.559 118.927 120.570 -0.140 0.000 2.252 198 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 198 I C 2.220 178.270 176.117 -0.112 0.000 1.102 198 I CA 1.281 62.521 61.300 -0.100 0.000 1.385 198 I CB -0.552 37.420 38.000 -0.047 0.000 1.064 198 I HN -0.105 nan 8.210 nan 0.000 0.414 199 L N 0.337 121.496 121.223 -0.107 0.000 2.093 199 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 199 L C 2.728 179.545 176.870 -0.089 0.000 1.085 199 L CA 1.598 56.413 54.840 -0.043 0.000 0.755 199 L CB -0.660 41.429 42.059 0.050 0.000 0.904 199 L HN 0.348 nan 8.230 nan 0.000 0.435 200 S N -0.896 114.596 115.700 -0.345 0.000 2.474 200 S HA -0.158 4.312 4.470 -0.000 0.000 0.235 200 S C 1.532 175.919 174.600 -0.354 0.000 0.997 200 S CA 1.243 59.130 58.200 -0.522 0.000 0.949 200 S CB -0.483 62.113 63.200 -1.008 0.000 0.766 200 S HN 0.424 nan 8.310 nan 0.000 0.517 201 N N 0.808 119.368 118.700 -0.233 0.000 2.270 201 N HA 0.282 5.022 4.740 -0.000 0.000 0.198 201 N C 0.936 176.396 175.510 -0.084 0.000 1.117 201 N CA 0.617 53.576 53.050 -0.152 0.000 0.845 201 N CB 0.192 38.601 38.487 -0.130 0.000 0.980 201 N HN 0.560 nan 8.380 nan 0.000 0.486 202 G N -1.820 106.950 108.800 -0.050 0.000 2.184 202 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.206 202 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.206 202 G C 0.430 175.328 174.900 -0.003 0.000 0.995 202 G CA -0.284 44.812 45.100 -0.007 0.000 0.651 202 G HN 0.572 nan 8.290 nan 0.000 0.511 203 G N -0.242 108.549 108.800 -0.015 0.000 2.554 203 G HA2 0.432 4.392 3.960 -0.000 0.000 0.238 203 G HA3 0.432 4.392 3.960 -0.000 0.000 0.238 203 G C 0.602 175.519 174.900 0.029 0.000 1.259 203 G CA 0.098 45.196 45.100 -0.004 0.000 0.843 203 G HN 0.179 nan 8.290 nan 0.000 0.582 204 K N 0.695 121.119 120.400 0.039 0.000 2.438 204 K HA 0.306 4.626 4.320 -0.000 0.000 0.205 204 K C 0.698 177.340 176.600 0.071 0.000 1.033 204 K CA 0.385 56.710 56.287 0.064 0.000 1.089 204 K CB 1.111 33.656 32.500 0.076 0.000 0.857 204 K HN 0.792 nan 8.250 nan 0.000 0.522 205 G N 0.065 108.898 108.800 0.053 0.000 2.320 205 G HA2 0.345 4.305 3.960 -0.000 0.000 0.296 205 G HA3 0.345 4.305 3.960 -0.000 0.000 0.296 205 G C -1.735 173.180 174.900 0.024 0.000 1.306 205 G CA -0.351 44.778 45.100 0.047 0.000 0.836 205 G HN 0.000 nan 8.290 nan 0.000 0.517 206 V N -2.278 117.643 119.914 0.012 0.000 2.841 206 V HA 0.865 4.985 4.120 -0.000 0.000 0.310 206 V C -0.815 175.270 176.094 -0.014 0.000 1.090 206 V CA -1.103 61.195 62.300 -0.002 0.000 0.930 206 V CB 1.785 33.608 31.823 -0.000 0.000 1.014 206 V HN 0.832 nan 8.190 nan 0.000 0.425 207 I N 3.681 124.231 120.570 -0.033 0.000 2.354 207 I HA 0.562 4.732 4.170 -0.000 0.000 0.286 207 I C 0.139 176.237 176.117 -0.032 0.000 1.007 207 I CA -0.037 61.234 61.300 -0.048 0.000 1.167 207 I CB 1.690 39.630 38.000 -0.100 0.000 1.320 207 I HN 0.848 nan 8.210 nan 0.000 0.458 208 S N 4.383 120.074 115.700 -0.015 0.000 2.501 208 S HA 0.475 4.945 4.470 -0.000 0.000 0.301 208 S C 0.678 175.289 174.600 0.018 0.000 1.096 208 S CA -0.615 57.591 58.200 0.009 0.000 1.063 208 S CB 1.866 65.062 63.200 -0.006 0.000 1.042 208 S HN 0.357 nan 8.310 nan 0.000 0.494 209 V N 4.228 124.181 119.914 0.064 0.000 2.426 209 V HA -0.034 4.086 4.120 -0.000 0.000 0.242 209 V C 2.464 178.542 176.094 -0.027 0.000 1.036 209 V CA 1.975 64.295 62.300 0.034 0.000 1.044 209 V CB -0.946 30.931 31.823 0.090 0.000 0.688 209 V HN 0.956 nan 8.190 nan 0.000 0.462 210 T N 0.901 115.448 114.554 -0.011 0.000 2.803 210 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 210 T C 2.011 176.663 174.700 -0.080 0.000 1.052 210 T CA 1.849 63.909 62.100 -0.066 0.000 1.136 210 T CB -0.360 68.476 68.868 -0.054 0.000 0.864 210 T HN 0.693 nan 8.240 nan 0.000 0.467 211 S N 2.020 117.686 115.700 -0.056 0.000 2.469 211 S HA -0.097 4.373 4.470 -0.000 0.000 0.238 211 S C 1.850 176.406 174.600 -0.073 0.000 0.998 211 S CA 0.550 58.712 58.200 -0.063 0.000 0.957 211 S CB -0.489 62.680 63.200 -0.053 0.000 0.764 211 S HN 0.437 nan 8.310 nan 0.000 0.514 212 N N 1.326 119.982 118.700 -0.073 0.000 2.104 212 N HA -0.071 4.669 4.740 -0.000 0.000 0.190 212 N C 1.568 177.019 175.510 -0.098 0.000 1.024 212 N CA 1.544 54.546 53.050 -0.080 0.000 0.853 212 N CB -0.336 38.106 38.487 -0.075 0.000 1.008 212 N HN 0.410 nan 8.380 nan 0.000 0.424 213 L N 0.264 121.421 121.223 -0.110 0.000 2.221 213 L HA 0.190 4.530 4.340 -0.000 0.000 0.202 213 L C 0.571 177.368 176.870 -0.120 0.000 1.074 213 L CA 1.086 55.851 54.840 -0.125 0.000 0.795 213 L CB 0.162 42.136 42.059 -0.142 0.000 0.960 213 L HN -0.011 nan 8.230 nan 0.000 0.458 214 L N 1.331 122.487 121.223 -0.112 0.000 2.784 214 L HA 0.315 4.655 4.340 -0.000 0.000 0.241 214 L C -1.638 175.191 176.870 -0.070 0.000 1.352 214 L CA -0.976 53.810 54.840 -0.090 0.000 0.911 214 L CB 0.628 42.622 42.059 -0.108 0.000 1.227 214 L HN 0.005 nan 8.230 nan 0.000 0.501 215 P HA -0.140 nan 4.420 nan 0.000 0.218 215 P C 0.218 177.486 177.300 -0.053 0.000 1.149 215 P CA 0.980 64.043 63.100 -0.061 0.000 0.817 215 P CB -0.019 31.645 31.700 -0.061 0.000 0.785 219 S N 2.290 117.894 115.700 -0.160 0.000 2.368 219 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 219 S C 2.077 176.407 174.600 -0.451 0.000 1.029 219 S CA 1.339 59.327 58.200 -0.354 0.000 0.988 219 S CB -0.352 62.721 63.200 -0.211 0.000 0.838 219 S HN 0.375 nan 8.310 nan 0.000 0.462 220 A N 2.262 124.964 122.820 -0.196 0.000 1.877 220 A HA 0.071 4.391 4.320 -0.000 0.000 0.216 220 A C 2.315 179.843 177.584 -0.092 0.000 1.186 220 A CA 1.507 53.429 52.037 -0.191 0.000 0.620 220 A CB -1.043 17.924 19.000 -0.055 0.000 0.822 220 A HN 0.595 nan 8.150 nan 0.000 0.443 221 L N -0.535 120.725 121.223 0.061 0.000 2.012 221 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 221 L C 2.595 179.546 176.870 0.135 0.000 1.073 221 L CA 2.417 57.369 54.840 0.186 0.000 0.748 221 L CB -0.582 41.556 42.059 0.132 0.000 0.891 221 L HN 0.422 nan 8.230 nan 0.000 0.431 222 T N -1.465 113.069 114.554 -0.034 0.000 2.708 222 T HA -0.225 4.125 4.350 -0.000 0.000 0.266 222 T C 1.565 176.280 174.700 0.025 0.000 1.037 222 T CA 1.850 63.929 62.100 -0.036 0.000 1.146 222 T CB -0.599 68.172 68.868 -0.162 0.000 0.865 222 T HN 0.590 nan 8.240 nan 0.000 0.435 223 H N -0.303 118.753 119.070 -0.022 0.000 2.387 223 H HA -0.015 4.541 4.556 -0.000 0.000 0.299 223 H C 2.065 177.365 175.328 -0.047 0.000 1.090 223 H CA 1.068 57.067 56.048 -0.082 0.000 1.332 223 H CB -0.215 29.434 29.762 -0.187 0.000 1.386 223 H HN 0.216 nan 8.280 nan 0.000 0.516 224 F N 0.995 121.016 119.950 0.119 0.000 2.095 224 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 224 F C 2.667 178.480 175.800 0.022 0.000 1.104 224 F CA 1.095 59.127 58.000 0.054 0.000 1.232 224 F CB -0.796 38.232 39.000 0.047 0.000 0.987 224 F HN 0.180 nan 8.300 nan 0.000 0.475 225 A N -0.018 122.977 122.820 0.292 0.000 1.898 225 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 225 A C 2.277 179.937 177.584 0.127 0.000 1.181 225 A CA 1.318 53.505 52.037 0.249 0.000 0.620 225 A CB -1.105 18.099 19.000 0.341 0.000 0.819 225 A HN 0.377 nan 8.150 nan 0.000 0.442 226 L N -0.362 120.939 121.223 0.131 0.000 2.131 226 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 226 L C 0.988 177.880 176.870 0.035 0.000 1.092 226 L CA 1.138 56.034 54.840 0.094 0.000 0.759 226 L CB -0.491 41.634 42.059 0.110 0.000 0.903 226 L HN 0.290 nan 8.230 nan 0.000 0.435 227 D N -0.044 120.368 120.400 0.021 0.000 2.319 227 D HA -0.007 4.633 4.640 -0.000 0.000 0.230 227 D C 0.447 176.680 176.300 -0.111 0.000 1.094 227 D CA 0.145 54.136 54.000 -0.015 0.000 0.856 227 D CB 0.157 40.974 40.800 0.027 0.000 0.915 227 D HN 0.274 nan 8.370 nan 0.000 0.517 228 E N -0.310 119.720 120.200 -0.284 0.000 2.971 228 E HA -0.213 4.137 4.350 -0.000 0.000 0.278 228 E C 0.093 176.273 176.600 -0.700 0.000 1.009 228 E CA 0.178 56.122 56.400 -0.759 0.000 0.862 228 E CB -1.488 27.993 29.700 -0.364 0.000 1.436 228 E HN 0.070 nan 8.360 nan 0.000 0.434 229 N N 0.457 118.953 118.700 -0.340 0.000 3.124 229 N HA 0.050 4.790 4.740 -0.000 0.000 0.284 229 N C 0.105 175.539 175.510 -0.127 0.000 1.209 229 N CA 0.175 53.125 53.050 -0.167 0.000 1.149 229 N CB 0.021 38.517 38.487 0.015 0.000 1.434 229 N HN 0.157 nan 8.380 nan 0.000 0.529 230 Y N 0.974 121.330 120.300 0.094 0.000 2.293 230 Y HA -0.091 4.459 4.550 -0.000 0.000 0.291 230 Y C 2.284 178.162 175.900 -0.037 0.000 1.137 230 Y CA 0.864 59.061 58.100 0.162 0.000 1.202 230 Y CB -0.088 38.518 38.460 0.244 0.000 0.990 230 Y HN 0.356 nan 8.280 nan 0.000 0.537 231 K N 0.356 120.780 120.400 0.040 0.000 2.032 231 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 231 K C 1.781 178.256 176.600 -0.209 0.000 1.048 231 K CA 1.779 58.013 56.287 -0.088 0.000 0.927 231 K CB 0.068 32.520 32.500 -0.081 0.000 0.712 231 K HN 0.162 nan 8.250 nan 0.000 0.441 232 E N 0.071 120.072 120.200 -0.331 0.000 2.112 232 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 232 E C 1.946 178.321 176.600 -0.375 0.000 0.979 232 E CA 0.961 57.016 56.400 -0.575 0.000 0.814 232 E CB -0.166 28.701 29.700 -1.388 0.000 0.762 232 E HN 0.421 nan 8.360 nan 0.000 0.460 233 A N 1.956 124.687 122.820 -0.149 0.000 1.902 233 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 233 A C 2.180 179.688 177.584 -0.126 0.000 1.181 233 A CA 1.962 54.054 52.037 0.092 0.000 0.623 233 A CB -0.436 18.776 19.000 0.354 0.000 0.818 233 A HN 0.183 nan 8.150 nan 0.000 0.443 234 K N -0.069 120.036 120.400 -0.492 0.000 2.097 234 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 234 K C 1.973 178.399 176.600 -0.291 0.000 1.049 234 K CA 1.570 57.417 56.287 -0.734 0.000 0.933 234 K CB -0.188 31.740 32.500 -0.953 0.000 0.717 234 K HN 0.423 nan 8.250 nan 0.000 0.442 235 K N 0.518 120.793 120.400 -0.208 0.000 2.063 235 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 235 K C 2.130 178.705 176.600 -0.042 0.000 1.048 235 K CA 1.837 58.054 56.287 -0.115 0.000 0.928 235 K CB -0.195 32.234 32.500 -0.119 0.000 0.713 235 K HN 0.255 nan 8.250 nan 0.000 0.442 236 I N 0.838 121.402 120.570 -0.011 0.000 2.286 236 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 236 I C 2.173 178.340 176.117 0.083 0.000 1.104 236 I CA 0.975 62.315 61.300 0.066 0.000 1.397 236 I CB -0.366 37.708 38.000 0.123 0.000 1.072 236 I HN 0.192 nan 8.210 nan 0.000 0.417 237 N N 1.137 119.874 118.700 0.063 0.000 2.104 237 N HA -0.215 4.525 4.740 -0.000 0.000 0.190 237 N C 1.457 177.044 175.510 0.129 0.000 1.024 237 N CA 1.623 54.739 53.050 0.110 0.000 0.853 237 N CB 0.008 38.581 38.487 0.143 0.000 1.008 237 N HN 0.199 nan 8.380 nan 0.000 0.424 238 D N 0.130 120.571 120.400 0.068 0.000 2.097 238 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 238 D C 1.620 178.000 176.300 0.134 0.000 0.989 238 D CA 0.825 54.874 54.000 0.082 0.000 0.827 238 D CB -0.440 40.362 40.800 0.004 0.000 0.966 238 D HN 0.465 nan 8.370 nan 0.000 0.456 239 E N 0.171 120.438 120.200 0.112 0.000 2.097 239 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 239 E C 1.978 178.757 176.600 0.299 0.000 1.000 239 E CA 0.639 57.128 56.400 0.148 0.000 0.804 239 E CB -0.052 29.720 29.700 0.120 0.000 0.740 239 E HN 0.227 nan 8.360 nan 0.000 0.454 240 L N 0.171 121.553 121.223 0.266 0.000 2.552 240 L HA -0.069 4.271 4.340 -0.000 0.000 0.227 240 L C 1.925 178.910 176.870 0.191 0.000 1.146 240 L CA 0.074 55.049 54.840 0.224 0.000 0.858 240 L CB -0.275 41.841 42.059 0.094 0.000 0.969 240 L HN 0.267 nan 8.230 nan 0.000 0.451 241 Y N 1.562 121.943 120.300 0.135 0.000 2.128 241 Y HA -0.316 4.234 4.550 -0.000 0.000 0.284 241 Y C 2.441 178.412 175.900 0.119 0.000 1.154 241 Y CA 1.857 60.019 58.100 0.104 0.000 1.149 241 Y CB -0.030 38.478 38.460 0.081 0.000 0.976 241 Y HN 0.256 nan 8.280 nan 0.000 0.505 242 N N 0.422 119.295 118.700 0.290 0.000 2.069 242 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 242 N C 1.840 177.396 175.510 0.078 0.000 1.031 242 N CA 1.797 54.975 53.050 0.213 0.000 0.852 242 N CB -0.655 38.000 38.487 0.281 0.000 1.018 242 N HN 0.501 nan 8.380 nan 0.000 0.423 243 I N 1.406 122.005 120.570 0.048 0.000 2.353 243 I HA -0.106 4.063 4.170 -0.000 0.000 0.248 243 I C 1.448 177.479 176.117 -0.144 0.000 1.119 243 I CA 1.124 62.331 61.300 -0.156 0.000 1.417 243 I CB -0.306 37.325 38.000 -0.614 0.000 1.078 243 I HN 0.014 nan 8.210 nan 0.000 0.421 244 N N 0.955 119.572 118.700 -0.138 0.000 2.166 244 N HA -0.243 4.497 4.740 -0.000 0.000 0.186 244 N C 1.850 177.340 175.510 -0.034 0.000 1.019 244 N CA 1.381 54.386 53.050 -0.075 0.000 0.856 244 N CB -0.356 38.059 38.487 -0.119 0.000 0.993 244 N HN 0.480 nan 8.380 nan 0.000 0.426 245 K N 0.407 120.666 120.400 -0.235 0.000 2.031 245 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 245 K C 1.860 178.475 176.600 0.024 0.000 1.049 245 K CA 0.633 56.822 56.287 -0.163 0.000 0.939 245 K CB -0.145 32.170 32.500 -0.308 0.000 0.717 245 K HN -0.050 nan 8.250 nan 0.000 0.438 246 I N 1.475 122.036 120.570 -0.015 0.000 2.614 246 I HA -0.121 4.049 4.170 -0.000 0.000 0.258 246 I C 1.442 177.520 176.117 -0.065 0.000 1.189 246 I CA 0.920 62.214 61.300 -0.009 0.000 1.462 246 I CB 0.055 38.053 38.000 -0.004 0.000 1.092 246 I HN 0.199 nan 8.210 nan 0.000 0.442 247 L N -0.868 120.281 121.223 -0.124 0.000 2.622 247 L HA -0.065 4.275 4.340 -0.000 0.000 0.233 247 L C 0.632 177.052 176.870 -0.750 0.000 1.156 247 L CA 0.575 55.186 54.840 -0.381 0.000 0.866 247 L CB -0.382 41.412 42.059 -0.442 0.000 0.980 247 L HN 0.173 nan 8.230 nan 0.000 0.448 248 F N -2.364 117.555 119.950 -0.052 0.000 2.764 248 F HA 0.096 4.623 4.527 -0.000 0.000 0.310 248 F C 1.947 177.732 175.800 -0.025 0.000 1.124 248 F CA -0.605 57.375 58.000 -0.034 0.000 1.252 248 F CB -0.501 38.479 39.000 -0.034 0.000 1.010 248 F HN 0.120 nan 8.300 nan 0.000 0.518 249 C N -1.317 118.012 119.300 0.049 0.000 2.432 249 C HA 0.086 4.546 4.460 -0.000 0.000 0.282 249 C C 0.868 175.875 174.990 0.028 0.000 1.388 249 C CA 0.340 59.385 59.018 0.044 0.000 1.777 249 C CB -0.991 26.763 27.740 0.023 0.000 1.882 249 C HN 0.395 nan 8.230 nan 0.000 0.520 250 E N 0.264 120.464 120.200 0.000 0.000 2.410 250 E HA 0.382 4.732 4.350 -0.000 0.000 0.269 250 E C -0.721 175.874 176.600 -0.008 0.000 0.937 250 E CA -0.604 55.789 56.400 -0.011 0.000 0.793 250 E CB 1.830 31.502 29.700 -0.046 0.000 1.314 250 E HN 0.115 nan 8.360 nan 0.000 0.447 251 S N 1.708 117.405 115.700 -0.006 0.000 2.575 251 S HA -0.067 4.403 4.470 -0.000 0.000 0.295 251 S C 0.184 174.777 174.600 -0.012 0.000 1.267 251 S CA 0.135 58.347 58.200 0.022 0.000 1.074 251 S CB -0.220 62.982 63.200 0.003 0.000 0.829 251 S HN 0.425 nan 8.310 nan 0.000 0.497 252 N N 3.813 122.529 118.700 0.028 0.000 2.412 252 N HA 0.054 4.794 4.740 -0.000 0.000 0.254 252 N C -1.714 173.814 175.510 0.030 0.000 1.232 252 N CA -1.183 51.843 53.050 -0.039 0.000 0.880 252 N CB 0.530 39.050 38.487 0.055 0.000 1.076 252 N HN 0.265 nan 8.380 nan 0.000 0.458 253 P HA 0.192 nan 4.420 nan 0.000 0.257 253 P C 0.752 178.130 177.300 0.130 0.000 1.737 253 P CA 0.013 63.138 63.100 0.041 0.000 1.130 253 P CB 0.029 31.784 31.700 0.092 0.000 1.572 254 I N 1.148 121.732 120.570 0.024 0.000 2.127 254 I HA -0.150 4.020 4.170 -0.000 0.000 0.241 254 I C -0.589 175.559 176.117 0.052 0.000 1.075 254 I CA 1.683 62.970 61.300 -0.022 0.000 1.334 254 I CB -1.803 36.031 38.000 -0.277 0.000 1.040 254 I HN 0.068 nan 8.210 nan 0.000 0.405 255 P HA -0.150 nan 4.420 nan 0.000 0.216 255 P C 1.836 179.063 177.300 -0.122 0.000 1.153 255 P CA 1.174 64.201 63.100 -0.122 0.000 0.844 255 P CB 0.030 31.610 31.700 -0.200 0.000 0.787 256 I N -0.211 120.272 120.570 -0.145 0.000 2.286 256 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 256 I C 1.861 177.937 176.117 -0.068 0.000 1.115 256 I CA 1.758 62.978 61.300 -0.132 0.000 1.392 256 I CB -0.585 37.323 38.000 -0.153 0.000 1.065 256 I HN -0.218 nan 8.210 nan 0.000 0.418 257 K N -0.585 119.812 120.400 -0.005 0.000 2.097 257 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 257 K C 1.961 178.550 176.600 -0.018 0.000 1.050 257 K CA 1.815 58.079 56.287 -0.038 0.000 0.938 257 K CB -0.262 32.156 32.500 -0.138 0.000 0.718 257 K HN 0.373 nan 8.250 nan 0.000 0.442 258 T N 1.477 116.039 114.554 0.013 0.000 2.746 258 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 258 T C 1.120 175.757 174.700 -0.105 0.000 1.039 258 T CA 1.072 63.122 62.100 -0.084 0.000 1.142 258 T CB -0.187 68.542 68.868 -0.231 0.000 0.866 258 T HN 0.316 nan 8.240 nan 0.000 0.444 262 L N 1.972 123.134 121.223 -0.102 0.000 2.131 262 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 262 L C 2.384 179.159 176.870 -0.157 0.000 1.092 262 L CA 2.339 57.092 54.840 -0.144 0.000 0.759 262 L CB -1.447 40.578 42.059 -0.056 0.000 0.903 262 L HN 0.513 nan 8.230 nan 0.000 0.435 263 A N -1.392 121.348 122.820 -0.133 0.000 2.208 263 A HA 0.349 4.669 4.320 -0.000 0.000 0.209 263 A C 1.722 179.225 177.584 -0.134 0.000 1.161 263 A CA 0.761 52.725 52.037 -0.121 0.000 0.782 263 A CB -0.633 18.295 19.000 -0.120 0.000 0.816 263 A HN 0.547 nan 8.150 nan 0.000 0.477 264 G N -1.140 107.560 108.800 -0.165 0.000 2.160 264 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.251 264 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.251 264 G C 0.624 175.524 174.900 -0.001 0.000 1.008 264 G CA 0.557 45.588 45.100 -0.115 0.000 0.724 264 G HN 0.471 nan 8.290 nan 0.000 0.514 265 L N -0.377 120.834 121.223 -0.020 0.000 2.416 265 L HA 0.417 4.757 4.340 -0.000 0.000 0.216 265 L C 1.578 178.574 176.870 0.209 0.000 1.098 265 L CA 0.753 55.632 54.840 0.064 0.000 0.840 265 L CB -0.034 41.949 42.059 -0.127 0.000 0.981 265 L HN 0.597 nan 8.230 nan 0.000 0.462 266 I N -3.651 116.990 120.570 0.117 0.000 2.828 266 I HA 0.259 4.429 4.170 -0.000 0.000 0.302 266 I C 0.767 176.976 176.117 0.153 0.000 1.101 266 I CA -0.718 60.657 61.300 0.125 0.000 1.031 266 I CB 1.963 40.011 38.000 0.081 0.000 1.231 266 I HN 0.049 nan 8.210 nan 0.000 0.427 267 E N 2.188 122.471 120.200 0.138 0.000 2.318 267 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 267 E C 0.382 177.134 176.600 0.253 0.000 0.998 267 E CA 0.053 56.548 56.400 0.159 0.000 0.859 267 E CB 0.427 30.183 29.700 0.093 0.000 0.812 267 E HN 0.541 nan 8.360 nan 0.000 0.492 268 S N 0.453 116.265 115.700 0.188 0.000 2.557 268 S HA 0.359 4.829 4.470 -0.000 0.000 0.291 268 S C -1.267 173.282 174.600 -0.085 0.000 1.116 268 S CA -0.947 57.297 58.200 0.073 0.000 0.992 268 S CB 1.406 64.628 63.200 0.037 0.000 1.028 268 S HN 0.246 nan 8.310 nan 0.000 0.484 269 L N 4.990 125.990 121.223 -0.372 0.000 2.358 269 L HA 0.573 4.913 4.340 -0.000 0.000 0.274 269 L C -0.150 176.551 176.870 -0.281 0.000 1.136 269 L CA 0.525 55.103 54.840 -0.436 0.000 0.970 269 L CB -0.301 41.356 42.059 -0.669 0.000 1.314 269 L HN 0.790 nan 8.230 nan 0.000 0.427 270 E N 3.358 123.357 120.200 -0.336 0.000 2.275 270 E HA 0.472 4.822 4.350 -0.000 0.000 0.270 270 E C -1.580 174.871 176.600 -0.249 0.000 0.882 270 E CA -0.560 55.748 56.400 -0.153 0.000 0.758 270 E CB 1.112 30.808 29.700 -0.007 0.000 1.195 270 E HN 0.363 nan 8.360 nan 0.000 0.419 271 F N 1.387 121.409 119.950 0.119 0.000 2.618 271 F HA 0.574 5.101 4.527 -0.000 0.000 0.332 271 F C 0.493 176.263 175.800 -0.049 0.000 1.061 271 F CA -1.024 57.065 58.000 0.147 0.000 0.974 271 F CB 1.532 40.575 39.000 0.071 0.000 1.310 271 F HN 0.196 nan 8.300 nan 0.000 0.491 272 R N 1.116 121.680 120.500 0.105 0.000 2.346 272 R HA 0.513 4.853 4.340 -0.000 0.000 0.311 272 R C -0.941 175.365 176.300 0.010 0.000 0.983 272 R CA -0.873 55.169 56.100 -0.096 0.000 0.880 272 R CB 1.307 31.451 30.300 -0.260 0.000 1.100 272 R HN 0.534 nan 8.270 nan 0.000 0.453 273 L N 4.740 125.949 121.223 -0.023 0.000 2.514 273 L HA 0.040 4.380 4.340 -0.000 0.000 0.280 273 L C -0.908 175.947 176.870 -0.026 0.000 1.223 273 L CA -0.806 54.022 54.840 -0.021 0.000 0.864 273 L CB 0.388 42.429 42.059 -0.031 0.000 1.118 273 L HN 0.492 nan 8.230 nan 0.000 0.494 274 P HA 0.112 nan 4.420 nan 0.000 0.257 274 P C 0.051 177.317 177.300 -0.057 0.000 1.281 274 P CA 0.206 63.282 63.100 -0.039 0.000 0.826 274 P CB 0.285 31.960 31.700 -0.042 0.000 1.237 275 L N 0.699 121.894 121.223 -0.046 0.000 2.436 275 L HA 0.313 4.653 4.340 -0.000 0.000 0.265 275 L C 1.043 177.802 176.870 -0.185 0.000 1.168 275 L CA -0.272 54.484 54.840 -0.141 0.000 0.815 275 L CB 0.534 42.544 42.059 -0.082 0.000 1.109 275 L HN 0.186 nan 8.230 nan 0.000 0.462 276 C N -1.317 117.707 119.300 -0.461 0.000 3.284 276 C HA 0.542 5.002 4.460 -0.000 0.000 0.348 276 C C 0.052 174.708 174.990 -0.557 0.000 1.448 276 C CA -1.025 57.805 59.018 -0.313 0.000 1.223 276 C CB 1.158 28.826 27.740 -0.119 0.000 1.588 276 C HN 0.704 nan 8.230 nan 0.000 0.451 277 S N 2.803 118.429 115.700 -0.122 0.000 2.584 277 S HA 0.549 5.019 4.470 -0.000 0.000 0.270 277 S C -2.059 172.517 174.600 -0.041 0.000 1.346 277 S CA 0.041 58.253 58.200 0.019 0.000 1.018 277 S CB 0.203 63.517 63.200 0.191 0.000 0.899 277 S HN 0.841 nan 8.310 nan 0.000 0.542 278 P HA 0.176 nan 4.420 nan 0.000 0.274 278 P C -0.322 177.035 177.300 0.094 0.000 1.256 278 P CA -0.550 62.572 63.100 0.036 0.000 0.795 278 P CB 0.309 32.043 31.700 0.056 0.000 1.038 279 S N -0.103 115.634 115.700 0.062 0.000 2.580 279 S HA 0.034 4.504 4.470 -0.000 0.000 0.266 279 S C 1.306 175.968 174.600 0.104 0.000 1.354 279 S CA -0.240 57.996 58.200 0.060 0.000 1.008 279 S CB 0.396 63.618 63.200 0.038 0.000 0.898 279 S HN 0.524 nan 8.310 nan 0.000 0.555 280 K N 0.511 120.945 120.400 0.056 0.000 2.148 280 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 280 K C 2.183 178.833 176.600 0.083 0.000 1.050 280 K CA 1.555 57.864 56.287 0.036 0.000 0.942 280 K CB -0.222 32.261 32.500 -0.029 0.000 0.724 280 K HN 0.837 nan 8.250 nan 0.000 0.446 281 E N 0.204 120.446 120.200 0.070 0.000 2.047 281 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 281 E C 1.530 178.189 176.600 0.099 0.000 0.987 281 E CA 1.242 57.685 56.400 0.071 0.000 0.799 281 E CB 0.071 29.800 29.700 0.049 0.000 0.752 281 E HN 0.306 nan 8.360 nan 0.000 0.449 282 N N 0.067 118.828 118.700 0.103 0.000 2.216 282 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 282 N C 1.622 177.215 175.510 0.138 0.000 1.017 282 N CA 0.807 53.913 53.050 0.093 0.000 0.861 282 N CB -0.470 38.053 38.487 0.059 0.000 0.986 282 N HN 0.217 nan 8.380 nan 0.000 0.428 283 F N 1.775 121.739 119.950 0.023 0.000 2.095 283 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 283 F C 2.225 178.050 175.800 0.041 0.000 1.104 283 F CA 1.484 59.507 58.000 0.038 0.000 1.232 283 F CB 0.007 39.033 39.000 0.043 0.000 0.987 283 F HN 0.045 nan 8.300 nan 0.000 0.475 284 A N 0.038 123.077 122.820 0.365 0.000 1.930 284 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 284 A C 2.149 179.822 177.584 0.150 0.000 1.175 284 A CA 1.662 53.845 52.037 0.244 0.000 0.627 284 A CB -0.601 18.486 19.000 0.145 0.000 0.815 284 A HN 0.427 nan 8.150 nan 0.000 0.443 285 K N -0.372 120.097 120.400 0.114 0.000 2.032 285 K HA -0.102 4.218 4.320 -0.000 0.000 0.209 285 K C 1.809 178.443 176.600 0.058 0.000 1.048 285 K CA 1.651 57.983 56.287 0.076 0.000 0.927 285 K CB -0.423 32.115 32.500 0.063 0.000 0.712 285 K HN 0.527 nan 8.250 nan 0.000 0.441 286 I N 1.050 121.639 120.570 0.031 0.000 2.163 286 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 286 I C 2.599 178.715 176.117 -0.003 0.000 1.085 286 I CA 1.394 62.681 61.300 -0.022 0.000 1.347 286 I CB -0.253 37.683 38.000 -0.108 0.000 1.044 286 I HN 0.270 nan 8.210 nan 0.000 0.408 287 E N 0.746 120.961 120.200 0.026 0.000 2.085 287 E HA -0.314 4.036 4.350 -0.000 0.000 0.194 287 E C 2.030 178.670 176.600 0.068 0.000 0.994 287 E CA 1.629 58.064 56.400 0.059 0.000 0.801 287 E CB 0.072 29.865 29.700 0.155 0.000 0.743 287 E HN 0.341 nan 8.360 nan 0.000 0.453 288 E N 0.034 120.280 120.200 0.076 0.000 2.072 288 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 288 E C 0.618 177.263 176.600 0.075 0.000 0.985 288 E CA 0.565 57.006 56.400 0.069 0.000 0.801 288 E CB -0.008 29.732 29.700 0.066 0.000 0.750 288 E HN 0.039 nan 8.360 nan 0.000 0.452 292 K N 0.714 121.095 120.400 -0.032 0.000 2.487 292 K HA 0.155 4.475 4.320 -0.000 0.000 0.192 292 K C -0.014 176.322 176.600 -0.440 0.000 1.027 292 K CA 0.646 56.778 56.287 -0.259 0.000 1.054 292 K CB 0.071 32.339 32.500 -0.387 0.000 0.824 292 K HN 0.122 nan 8.250 nan 0.000 0.510 293 Y N 0.707 121.003 120.300 -0.005 0.000 2.468 293 Y HA 0.301 4.851 4.550 -0.000 0.000 0.342 293 Y C 0.142 176.031 175.900 -0.018 0.000 1.021 293 Y CA -1.075 57.020 58.100 -0.009 0.000 1.079 293 Y CB 1.410 39.862 38.460 -0.013 0.000 1.226 293 Y HN -0.329 nan 8.280 nan 0.000 0.460 294 K N 3.572 124.053 120.400 0.136 0.000 2.284 294 K HA 0.426 4.746 4.320 -0.000 0.000 0.287 294 K C -1.048 175.580 176.600 0.047 0.000 1.081 294 K CA -0.044 56.280 56.287 0.063 0.000 0.910 294 K CB 0.528 33.050 32.500 0.037 0.000 1.088 294 K HN 0.515 nan 8.250 nan 0.000 0.478 295 I N 4.285 124.862 120.570 0.012 0.000 2.312 295 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 295 I C 0.381 176.456 176.117 -0.069 0.000 1.008 295 I CA -0.806 60.474 61.300 -0.034 0.000 1.226 295 I CB 0.809 38.777 38.000 -0.052 0.000 1.371 295 I HN 0.268 nan 8.210 nan 0.000 0.468 296 K N 4.670 125.020 120.400 -0.083 0.000 2.436 296 K HA 0.196 4.516 4.320 -0.000 0.000 0.275 296 K C 0.518 177.006 176.600 -0.186 0.000 0.999 296 K CA -0.046 56.179 56.287 -0.103 0.000 0.980 296 K CB 1.062 33.508 32.500 -0.090 0.000 0.919 296 K HN 0.797 nan 8.250 nan 0.000 0.484 297 G N 1.932 110.626 108.800 -0.176 0.000 2.582 297 G HA2 0.357 4.317 3.960 -0.000 0.000 0.232 297 G HA3 0.357 4.317 3.960 -0.000 0.000 0.232 297 G C -0.327 174.363 174.900 -0.350 0.000 1.458 297 G CA -0.484 44.442 45.100 -0.289 0.000 1.062 297 G HN 0.353 nan 8.290 nan 0.000 0.566 298 F N 0.000 119.935 119.950 -0.025 0.000 2.286 298 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 298 F CA 0.000 57.985 58.000 -0.025 0.000 1.383 298 F CB 0.000 38.985 39.000 -0.025 0.000 1.145 298 F HN 0.000 nan 8.300 nan 0.000 0.574