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 3nyu_1_D DATA FIRST_RESID 2 DATA SEQUENCE IEFIDLKNQQ ARIKDKIDAG IQRVLRHGQY ILGPEVTELE DRLADFVGAK DATA SEQUENCE YCISCANGTD ALQIVQMALG VGPGDEVITP GFTYVATAET VALLGAKPVY DATA SEQUENCE VDIDPRTYNL DPQLLEAAIT PRTKAIIPVS LYGQCADFDA INAIASKYGI DATA SEQUENCE PVIEDAAQSF GASYKGKRSC NLSTVACTSF FPSXPLGCYG DGGAIFTNDD DATA SEQUENCE ELATAIRQIA RHGQDRRYHH IRVGVNSRLD TLQAAILLPK LEIFEEEIAL DATA SEQUENCE RQKVAAEYDL SLKQVGIGTP FIEVNNISVY AQYTVRMDNR ESVQASLKAA DATA SEQUENCE GVPTAVHYPI PLNKQPAVAD EKAKLPVGDK AATQVMSLPM HPYLDTASIK DATA SEQUENCE IICAALT 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.195 176.117 0.130 0.000 1.063 2 I CA 0.000 61.361 61.300 0.102 0.000 1.566 2 I CB 0.000 38.057 38.000 0.095 0.000 1.214 3 E N 4.054 124.342 120.200 0.146 0.000 2.319 3 E HA 0.251 4.574 4.350 -0.045 0.000 0.268 3 E C 0.286 177.039 176.600 0.255 0.000 1.050 3 E CA -0.379 56.119 56.400 0.164 0.000 0.878 3 E CB 1.888 31.638 29.700 0.084 0.000 1.066 3 E HN 0.509 nan 8.360 nan 0.000 0.406 4 F N 2.052 122.082 119.950 0.133 0.000 2.039 4 F HA 0.014 4.512 4.527 -0.048 0.000 0.294 4 F C 0.981 176.928 175.800 0.245 0.000 1.130 4 F CA 1.267 59.368 58.000 0.168 0.000 1.189 4 F CB 0.332 39.410 39.000 0.129 0.000 0.983 4 F HN 0.313 nan 8.300 nan 0.000 0.471 5 I N 1.225 121.957 120.570 0.270 0.000 2.464 5 I HA 0.138 4.281 4.170 -0.045 0.000 0.277 5 I C -0.999 175.146 176.117 0.046 0.000 1.040 5 I CA -0.680 60.722 61.300 0.170 0.000 1.153 5 I CB 0.809 38.942 38.000 0.221 0.000 1.274 5 I HN 0.039 nan 8.210 nan 0.000 0.469 6 D N 5.177 125.416 120.400 -0.268 0.000 2.414 6 D HA 0.199 4.811 4.640 -0.045 0.000 0.242 6 D C 0.651 176.846 176.300 -0.175 0.000 1.129 6 D CA 0.269 54.059 54.000 -0.350 0.000 0.885 6 D CB 1.107 41.423 40.800 -0.807 0.000 1.198 6 D HN 0.438 nan 8.370 nan 0.000 0.437 7 L N 2.951 124.130 121.223 -0.074 0.000 2.749 7 L HA 0.131 4.444 4.340 -0.045 0.000 0.242 7 L C 2.133 178.990 176.870 -0.022 0.000 1.103 7 L CA -0.188 54.654 54.840 0.004 0.000 0.906 7 L CB -0.108 41.971 42.059 0.035 0.000 1.228 7 L HN 0.491 nan 8.230 nan 0.000 0.517 8 K N 0.125 120.483 120.400 -0.070 0.000 2.103 8 K HA -0.064 4.228 4.320 -0.045 0.000 0.204 8 K C 1.393 177.925 176.600 -0.113 0.000 1.052 8 K CA 1.206 57.448 56.287 -0.076 0.000 0.945 8 K CB -0.190 32.268 32.500 -0.070 0.000 0.722 8 K HN 0.214 nan 8.250 nan 0.000 0.443 9 N N 1.252 119.851 118.700 -0.168 0.000 2.120 9 N HA -0.210 4.503 4.740 -0.045 0.000 0.188 9 N C 1.992 177.213 175.510 -0.482 0.000 1.024 9 N CA 1.472 54.336 53.050 -0.309 0.000 0.852 9 N CB -0.084 38.201 38.487 -0.336 0.000 1.003 9 N HN 0.470 nan 8.380 nan 0.000 0.424 10 Q N 1.226 120.792 119.800 -0.390 0.000 2.050 10 Q HA -0.175 4.137 4.340 -0.045 0.000 0.202 10 Q C 2.069 178.009 176.000 -0.100 0.000 0.980 10 Q CA 1.290 56.948 55.803 -0.241 0.000 0.840 10 Q CB -0.007 28.786 28.738 0.092 0.000 0.898 10 Q HN 0.376 nan 8.270 nan 0.000 0.424 11 Q N -0.504 119.276 119.800 -0.035 0.000 2.124 11 Q HA -0.166 4.147 4.340 -0.045 0.000 0.202 11 Q C 1.899 177.886 176.000 -0.021 0.000 0.977 11 Q CA 1.287 57.107 55.803 0.029 0.000 0.850 11 Q CB -0.150 28.631 28.738 0.072 0.000 0.901 11 Q HN 0.485 nan 8.270 nan 0.000 0.429 12 A N 1.061 123.838 122.820 -0.070 0.000 1.933 12 A HA -0.196 4.097 4.320 -0.045 0.000 0.218 12 A C 2.002 179.548 177.584 -0.063 0.000 1.175 12 A CA 1.378 53.375 52.037 -0.067 0.000 0.628 12 A CB -0.452 18.496 19.000 -0.086 0.000 0.814 12 A HN 0.358 nan 8.150 nan 0.000 0.444 13 R N -0.445 120.000 120.500 -0.091 0.000 2.120 13 R HA -0.064 4.249 4.340 -0.045 0.000 0.234 13 R C 1.333 177.621 176.300 -0.020 0.000 1.123 13 R CA 1.675 57.741 56.100 -0.057 0.000 0.975 13 R CB -0.395 29.870 30.300 -0.059 0.000 0.866 13 R HN 0.817 nan 8.270 nan 0.000 0.446 14 I N -3.078 117.483 120.570 -0.015 0.000 3.966 14 I HA 0.286 4.429 4.170 -0.045 0.000 0.324 14 I C 1.237 177.352 176.117 -0.002 0.000 1.517 14 I CA -0.374 60.923 61.300 -0.004 0.000 1.117 14 I CB 0.708 38.707 38.000 -0.002 0.000 1.190 14 I HN -0.268 nan 8.210 nan 0.000 0.466 15 K N 3.125 123.525 120.400 0.000 0.000 2.074 15 K HA -0.238 4.055 4.320 -0.045 0.000 0.209 15 K C 1.719 178.323 176.600 0.006 0.000 1.048 15 K CA 2.691 58.985 56.287 0.011 0.000 0.926 15 K CB -0.359 32.144 32.500 0.004 0.000 0.713 15 K HN 0.696 nan 8.250 nan 0.000 0.444 16 D N 0.196 120.595 120.400 -0.000 0.000 2.144 16 D HA -0.198 4.415 4.640 -0.045 0.000 0.199 16 D C 1.297 177.594 176.300 -0.005 0.000 0.984 16 D CA 1.391 55.389 54.000 -0.002 0.000 0.834 16 D CB -0.276 40.522 40.800 -0.003 0.000 0.955 16 D HN 0.307 nan 8.370 nan 0.000 0.465 17 K N 0.004 120.400 120.400 -0.007 0.000 2.155 17 K HA 0.050 4.342 4.320 -0.045 0.000 0.203 17 K C 2.489 179.075 176.600 -0.023 0.000 1.052 17 K CA 0.552 56.831 56.287 -0.014 0.000 0.948 17 K CB 0.093 32.584 32.500 -0.015 0.000 0.728 17 K HN 0.223 nan 8.250 nan 0.000 0.448 18 I N 1.489 122.047 120.570 -0.020 0.000 2.202 18 I HA -0.261 3.882 4.170 -0.045 0.000 0.242 18 I C 1.839 177.953 176.117 -0.005 0.000 1.091 18 I CA 1.206 62.492 61.300 -0.023 0.000 1.368 18 I CB -0.196 37.808 38.000 0.006 0.000 1.058 18 I HN 0.106 nan 8.210 nan 0.000 0.410 19 D N 1.007 121.410 120.400 0.006 0.000 2.149 19 D HA -0.170 4.443 4.640 -0.045 0.000 0.198 19 D C 2.223 178.518 176.300 -0.008 0.000 0.990 19 D CA 1.618 55.620 54.000 0.005 0.000 0.839 19 D CB -0.105 40.698 40.800 0.005 0.000 0.948 19 D HN 0.362 nan 8.370 nan 0.000 0.460 20 A N 0.764 123.576 122.820 -0.012 0.000 1.898 20 A HA -0.022 4.271 4.320 -0.045 0.000 0.216 20 A C 2.395 179.963 177.584 -0.027 0.000 1.181 20 A CA 2.057 54.083 52.037 -0.017 0.000 0.620 20 A CB -1.019 17.973 19.000 -0.014 0.000 0.819 20 A HN 0.303 nan 8.150 nan 0.000 0.442 21 G N -0.026 108.756 108.800 -0.031 0.000 2.418 21 G HA2 -0.177 3.756 3.960 -0.045 0.000 0.217 21 G HA3 -0.177 3.756 3.960 -0.045 0.000 0.217 21 G C 1.528 176.399 174.900 -0.049 0.000 1.158 21 G CA 1.090 46.166 45.100 -0.040 0.000 0.771 21 G HN 0.471 nan 8.290 nan 0.000 0.545 22 I N 0.170 120.720 120.570 -0.033 0.000 2.179 22 I HA -0.186 3.957 4.170 -0.045 0.000 0.242 22 I C 2.998 179.090 176.117 -0.041 0.000 1.088 22 I CA 0.991 62.277 61.300 -0.022 0.000 1.357 22 I CB -0.163 37.841 38.000 0.006 0.000 1.051 22 I HN 0.129 nan 8.210 nan 0.000 0.409 23 Q N 0.312 120.088 119.800 -0.039 0.000 2.124 23 Q HA -0.227 4.086 4.340 -0.045 0.000 0.202 23 Q C 2.211 178.154 176.000 -0.095 0.000 0.977 23 Q CA 1.397 57.172 55.803 -0.048 0.000 0.850 23 Q CB -0.480 28.240 28.738 -0.030 0.000 0.901 23 Q HN 0.406 nan 8.270 nan 0.000 0.429 24 R N 0.299 120.734 120.500 -0.109 0.000 2.091 24 R HA -0.107 4.205 4.340 -0.045 0.000 0.238 24 R C 2.142 178.177 176.300 -0.443 0.000 1.136 24 R CA 1.323 57.326 56.100 -0.161 0.000 0.959 24 R CB -0.396 29.860 30.300 -0.075 0.000 0.856 24 R HN 0.065 nan 8.270 nan 0.000 0.437 25 V N 0.502 120.150 119.914 -0.443 0.000 2.307 25 V HA -0.196 3.897 4.120 -0.045 0.000 0.245 25 V C 2.106 177.859 176.094 -0.568 0.000 1.045 25 V CA 1.459 63.325 62.300 -0.724 0.000 1.024 25 V CB -0.484 31.186 31.823 -0.255 0.000 0.651 25 V HN 0.239 nan 8.190 nan 0.000 0.449 26 L N -0.052 121.053 121.223 -0.197 0.000 2.127 26 L HA -0.166 4.147 4.340 -0.045 0.000 0.211 26 L C 2.479 179.291 176.870 -0.098 0.000 1.089 26 L CA 1.946 56.770 54.840 -0.026 0.000 0.757 26 L CB -0.970 41.109 42.059 0.033 0.000 0.899 26 L HN 0.324 nan 8.230 nan 0.000 0.434 27 R N -0.898 119.497 120.500 -0.175 0.000 2.055 27 R HA -0.158 4.155 4.340 -0.045 0.000 0.226 27 R C 2.493 178.738 176.300 -0.091 0.000 1.135 27 R CA 1.464 57.502 56.100 -0.102 0.000 0.959 27 R CB -0.276 29.979 30.300 -0.076 0.000 0.854 27 R HN 0.582 nan 8.270 nan 0.000 0.431 28 H N -1.462 117.539 119.070 -0.114 0.000 2.495 28 H HA 0.225 4.754 4.556 -0.045 0.000 0.287 28 H C 1.232 176.428 175.328 -0.221 0.000 1.033 28 H CA 0.925 56.890 56.048 -0.137 0.000 1.307 28 H CB -0.386 29.305 29.762 -0.118 0.000 1.401 28 H HN 0.528 nan 8.280 nan 0.000 0.555 29 G N 0.046 108.692 108.800 -0.257 0.000 2.168 29 G HA2 -0.344 3.589 3.960 -0.045 0.000 0.263 29 G HA3 -0.344 3.589 3.960 -0.045 0.000 0.263 29 G C 0.105 174.654 174.900 -0.584 0.000 0.977 29 G CA 0.372 45.138 45.100 -0.556 0.000 0.659 29 G HN 0.623 nan 8.290 nan 0.000 0.533 30 Q N -0.025 119.690 119.800 -0.143 0.000 2.835 30 Q HA 0.449 4.762 4.340 -0.045 0.000 0.235 30 Q C 0.537 176.484 176.000 -0.087 0.000 1.313 30 Q CA -0.576 55.165 55.803 -0.104 0.000 1.053 30 Q CB 0.024 28.659 28.738 -0.171 0.000 1.443 30 Q HN 0.611 nan 8.270 nan 0.000 0.576 31 Y N 0.078 120.441 120.300 0.105 0.000 2.516 31 Y HA 0.016 4.538 4.550 -0.046 0.000 0.291 31 Y C 0.673 176.606 175.900 0.054 0.000 1.131 31 Y CA 0.261 58.405 58.100 0.072 0.000 1.281 31 Y CB 0.655 39.141 38.460 0.043 0.000 1.013 31 Y HN 0.384 nan 8.280 nan 0.000 0.554 32 I N 1.010 121.683 120.570 0.170 0.000 2.410 32 I HA 0.138 4.280 4.170 -0.045 0.000 0.286 32 I C 0.087 176.238 176.117 0.058 0.000 1.009 32 I CA -0.946 60.420 61.300 0.110 0.000 1.111 32 I CB 1.213 39.276 38.000 0.105 0.000 1.262 32 I HN 0.175 nan 8.210 nan 0.000 0.443 33 L N 4.884 126.133 121.223 0.042 0.000 3.678 33 L HA -0.244 4.069 4.340 -0.045 0.000 0.425 33 L C 1.052 177.914 176.870 -0.014 0.000 1.240 33 L CA 0.382 55.231 54.840 0.014 0.000 0.876 33 L CB -1.543 40.523 42.059 0.011 0.000 1.766 33 L HN 0.861 nan 8.230 nan 0.000 0.917 34 G N -0.095 108.697 108.800 -0.013 0.000 2.611 34 G HA2 0.361 4.294 3.960 -0.045 0.000 0.273 34 G HA3 0.361 4.294 3.960 -0.045 0.000 0.273 34 G C -1.290 173.554 174.900 -0.094 0.000 1.305 34 G CA -0.263 44.788 45.100 -0.083 0.000 1.010 34 G HN 0.141 nan 8.290 nan 0.000 0.509 35 P HA -0.057 nan 4.420 nan 0.000 0.216 35 P C 1.372 178.644 177.300 -0.046 0.000 1.150 35 P CA 1.198 64.227 63.100 -0.118 0.000 0.837 35 P CB 0.212 31.809 31.700 -0.172 0.000 0.786 36 E N -0.866 119.327 120.200 -0.011 0.000 2.204 36 E HA -0.097 4.225 4.350 -0.045 0.000 0.194 36 E C 1.932 178.520 176.600 -0.020 0.000 0.989 36 E CA 0.647 57.045 56.400 -0.002 0.000 0.824 36 E CB -0.965 28.747 29.700 0.019 0.000 0.756 36 E HN 0.036 nan 8.360 nan 0.000 0.477 37 V N 1.028 120.933 119.914 -0.016 0.000 2.261 37 V HA -0.312 3.781 4.120 -0.045 0.000 0.246 37 V C 2.534 178.620 176.094 -0.014 0.000 1.047 37 V CA 2.285 64.574 62.300 -0.018 0.000 1.015 37 V CB -1.321 30.498 31.823 -0.008 0.000 0.642 37 V HN 0.523 nan 8.190 nan 0.000 0.446 38 T N -1.534 113.013 114.554 -0.012 0.000 2.788 38 T HA -0.259 4.064 4.350 -0.045 0.000 0.268 38 T C 1.769 176.473 174.700 0.006 0.000 1.044 38 T CA 1.725 63.824 62.100 -0.001 0.000 1.139 38 T CB -0.393 68.473 68.868 -0.004 0.000 0.867 38 T HN 0.626 nan 8.240 nan 0.000 0.454 39 E N 0.544 120.742 120.200 -0.003 0.000 2.051 39 E HA -0.148 4.175 4.350 -0.045 0.000 0.192 39 E C 2.190 178.794 176.600 0.008 0.000 0.991 39 E CA 1.165 57.567 56.400 0.003 0.000 0.799 39 E CB -0.244 29.453 29.700 -0.004 0.000 0.748 39 E HN 0.428 nan 8.360 nan 0.000 0.449 40 L N 1.730 122.944 121.223 -0.015 0.000 2.012 40 L HA -0.204 4.109 4.340 -0.045 0.000 0.210 40 L C 2.041 178.922 176.870 0.018 0.000 1.073 40 L CA 2.007 56.829 54.840 -0.030 0.000 0.748 40 L CB -0.464 41.539 42.059 -0.095 0.000 0.891 40 L HN 0.158 nan 8.230 nan 0.000 0.431 41 E N -0.617 119.596 120.200 0.022 0.000 2.097 41 E HA -0.265 4.058 4.350 -0.045 0.000 0.196 41 E C 1.830 178.493 176.600 0.107 0.000 1.000 41 E CA 1.507 57.940 56.400 0.055 0.000 0.804 41 E CB -0.219 29.499 29.700 0.030 0.000 0.740 41 E HN 0.578 nan 8.360 nan 0.000 0.454 42 D N 0.089 120.538 120.400 0.083 0.000 2.097 42 D HA -0.104 4.509 4.640 -0.045 0.000 0.197 42 D C 2.003 178.381 176.300 0.130 0.000 0.984 42 D CA 0.889 54.946 54.000 0.094 0.000 0.826 42 D CB -0.131 40.707 40.800 0.063 0.000 0.973 42 D HN 0.103 nan 8.370 nan 0.000 0.460 43 R N 0.165 120.737 120.500 0.120 0.000 2.096 43 R HA -0.027 4.286 4.340 -0.045 0.000 0.235 43 R C 2.550 179.004 176.300 0.257 0.000 1.127 43 R CA 0.529 56.722 56.100 0.155 0.000 0.968 43 R CB -0.362 29.999 30.300 0.102 0.000 0.861 43 R HN 0.255 nan 8.270 nan 0.000 0.440 44 L N 0.189 121.578 121.223 0.278 0.000 2.027 44 L HA -0.129 4.183 4.340 -0.045 0.000 0.206 44 L C 2.770 180.000 176.870 0.600 0.000 1.074 44 L CA 1.241 56.373 54.840 0.487 0.000 0.745 44 L CB -0.696 41.672 42.059 0.514 0.000 0.898 44 L HN 0.199 nan 8.230 nan 0.000 0.433 45 A N 0.084 123.201 122.820 0.497 0.000 1.883 45 A HA -0.266 4.027 4.320 -0.045 0.000 0.217 45 A C 1.941 179.672 177.584 0.245 0.000 1.186 45 A CA 2.222 54.498 52.037 0.398 0.000 0.624 45 A CB -0.644 18.509 19.000 0.256 0.000 0.822 45 A HN 0.368 nan 8.150 nan 0.000 0.444 46 D N -1.299 119.227 120.400 0.211 0.000 2.117 46 D HA -0.132 4.481 4.640 -0.045 0.000 0.197 46 D C 1.604 177.998 176.300 0.156 0.000 0.987 46 D CA 1.214 55.302 54.000 0.146 0.000 0.829 46 D CB -0.443 40.436 40.800 0.131 0.000 0.961 46 D HN 0.497 nan 8.370 nan 0.000 0.460 47 F N 0.649 120.663 119.950 0.106 0.000 2.171 47 F HA -0.160 4.339 4.527 -0.046 0.000 0.300 47 F C 2.083 177.869 175.800 -0.023 0.000 1.090 47 F CA 1.004 59.052 58.000 0.081 0.000 1.293 47 F CB 0.136 39.258 39.000 0.203 0.000 1.013 47 F HN -0.206 nan 8.300 nan 0.000 0.486 48 V N -0.494 119.498 119.914 0.129 0.000 3.307 48 V HA 0.234 4.327 4.120 -0.045 0.000 0.253 48 V C 1.652 177.683 176.094 -0.104 0.000 1.149 48 V CA 1.051 63.297 62.300 -0.090 0.000 1.112 48 V CB -0.181 31.500 31.823 -0.237 0.000 0.777 48 V HN 0.624 nan 8.190 nan 0.000 0.464 49 G N 0.347 109.130 108.800 -0.028 0.000 2.136 49 G HA2 -0.153 3.780 3.960 -0.045 0.000 0.242 49 G HA3 -0.153 3.780 3.960 -0.045 0.000 0.242 49 G C 0.222 175.118 174.900 -0.008 0.000 0.989 49 G CA 0.293 45.374 45.100 -0.031 0.000 0.682 49 G HN 1.022 nan 8.290 nan 0.000 0.522 50 A N -0.487 122.358 122.820 0.041 0.000 2.302 50 A HA 0.784 5.077 4.320 -0.045 0.000 0.285 50 A C 1.228 178.822 177.584 0.016 0.000 1.105 50 A CA 0.545 52.628 52.037 0.076 0.000 0.816 50 A CB 0.579 19.712 19.000 0.221 0.000 1.067 50 A HN 0.285 nan 8.150 nan 0.000 0.489 51 K N -0.375 119.957 120.400 -0.114 0.000 2.155 51 K HA 0.002 4.294 4.320 -0.045 0.000 0.203 51 K C -0.827 175.405 176.600 -0.613 0.000 1.052 51 K CA 1.269 57.285 56.287 -0.452 0.000 0.948 51 K CB -0.086 31.978 32.500 -0.726 0.000 0.728 51 K HN 0.685 nan 8.250 nan 0.000 0.448 52 Y N -1.130 119.245 120.300 0.125 0.000 2.442 52 Y HA 0.325 4.848 4.550 -0.046 0.000 0.344 52 Y C -0.642 175.322 175.900 0.105 0.000 0.976 52 Y CA -1.517 56.639 58.100 0.094 0.000 1.040 52 Y CB 1.645 40.136 38.460 0.053 0.000 1.228 52 Y HN -0.131 nan 8.280 nan 0.000 0.451 53 C N 5.182 124.584 119.300 0.170 0.000 2.364 53 C HA 0.811 5.244 4.460 -0.045 0.000 0.324 53 C C -1.060 173.863 174.990 -0.111 0.000 1.234 53 C CA -0.742 58.208 59.018 -0.112 0.000 1.417 53 C CB -1.265 26.438 27.740 -0.062 0.000 2.101 53 C HN 0.708 nan 8.230 nan 0.000 0.466 54 I N 6.155 126.608 120.570 -0.196 0.000 2.354 54 I HA 0.336 4.479 4.170 -0.045 0.000 0.286 54 I C 0.759 176.785 176.117 -0.152 0.000 1.007 54 I CA 0.390 61.618 61.300 -0.119 0.000 1.167 54 I CB 1.695 39.644 38.000 -0.087 0.000 1.320 54 I HN 0.771 nan 8.210 nan 0.000 0.458 55 S N 5.326 120.972 115.700 -0.090 0.000 2.592 55 S HA 0.711 5.154 4.470 -0.045 0.000 0.271 55 S C 0.118 174.699 174.600 -0.031 0.000 1.326 55 S CA -0.596 57.578 58.200 -0.044 0.000 1.024 55 S CB 1.183 64.387 63.200 0.007 0.000 0.921 55 S HN 0.877 nan 8.310 nan 0.000 0.527 56 C N -0.327 118.965 119.300 -0.013 0.000 3.292 56 C HA 0.913 5.346 4.460 -0.045 0.000 0.369 56 C C 1.514 176.510 174.990 0.010 0.000 1.664 56 C CA -0.247 58.761 59.018 -0.016 0.000 1.204 56 C CB 0.833 28.547 27.740 -0.043 0.000 1.978 56 C HN 1.032 nan 8.230 nan 0.000 0.435 57 A N 0.748 123.570 122.820 0.004 0.000 2.021 57 A HA 0.423 4.716 4.320 -0.045 0.000 0.216 57 A C 0.510 178.117 177.584 0.038 0.000 1.163 57 A CA 1.546 53.598 52.037 0.024 0.000 0.676 57 A CB -0.904 18.105 19.000 0.015 0.000 0.818 57 A HN 1.541 nan 8.150 nan 0.000 0.453 58 N N -5.540 113.169 118.700 0.015 0.000 3.533 58 N HA 0.319 5.032 4.740 -0.045 0.000 0.229 58 N C 0.465 175.961 175.510 -0.023 0.000 1.418 58 N CA -0.031 53.031 53.050 0.019 0.000 0.880 58 N CB 0.109 38.632 38.487 0.059 0.000 1.415 58 N HN -0.036 nan 8.380 nan 0.000 0.491 59 G N -1.124 107.656 108.800 -0.033 0.000 2.484 59 G HA2 -0.091 3.842 3.960 -0.045 0.000 0.218 59 G HA3 -0.091 3.842 3.960 -0.045 0.000 0.218 59 G C 0.648 175.544 174.900 -0.007 0.000 1.130 59 G CA 1.367 46.438 45.100 -0.048 0.000 0.784 59 G HN 0.602 nan 8.290 nan 0.000 0.543 60 T N 1.023 115.587 114.554 0.017 0.000 2.732 60 T HA -0.047 4.276 4.350 -0.045 0.000 0.261 60 T C 1.977 176.681 174.700 0.007 0.000 1.040 60 T CA 1.301 63.418 62.100 0.028 0.000 1.145 60 T CB -0.259 68.638 68.868 0.049 0.000 0.866 60 T HN 0.128 nan 8.240 nan 0.000 0.427 61 D N 1.529 121.931 120.400 0.002 0.000 2.133 61 D HA -0.091 4.522 4.640 -0.045 0.000 0.195 61 D C 2.285 178.573 176.300 -0.019 0.000 0.997 61 D CA 1.368 55.362 54.000 -0.010 0.000 0.840 61 D CB -0.525 40.267 40.800 -0.013 0.000 0.947 61 D HN 0.388 nan 8.370 nan 0.000 0.452 62 A N 0.267 123.073 122.820 -0.024 0.000 1.883 62 A HA -0.169 4.124 4.320 -0.045 0.000 0.217 62 A C 2.362 179.938 177.584 -0.014 0.000 1.186 62 A CA 1.232 53.251 52.037 -0.030 0.000 0.624 62 A CB -0.885 18.088 19.000 -0.045 0.000 0.822 62 A HN 0.252 nan 8.150 nan 0.000 0.444 63 L N -0.888 120.332 121.223 -0.004 0.000 2.093 63 L HA -0.229 4.083 4.340 -0.045 0.000 0.208 63 L C 2.892 179.760 176.870 -0.003 0.000 1.085 63 L CA 1.732 56.574 54.840 0.004 0.000 0.755 63 L CB -0.466 41.599 42.059 0.010 0.000 0.904 63 L HN 0.607 nan 8.230 nan 0.000 0.435 64 Q N 0.616 120.411 119.800 -0.009 0.000 2.050 64 Q HA -0.228 4.085 4.340 -0.045 0.000 0.202 64 Q C 2.343 178.334 176.000 -0.015 0.000 0.980 64 Q CA 1.784 57.578 55.803 -0.013 0.000 0.840 64 Q CB -0.077 28.652 28.738 -0.015 0.000 0.898 64 Q HN 0.519 nan 8.270 nan 0.000 0.424 65 I N 0.038 120.597 120.570 -0.018 0.000 2.226 65 I HA -0.267 3.876 4.170 -0.045 0.000 0.245 65 I C 2.274 178.382 176.117 -0.016 0.000 1.100 65 I CA 0.777 62.064 61.300 -0.021 0.000 1.374 65 I CB -0.150 37.833 38.000 -0.029 0.000 1.057 65 I HN 0.094 nan 8.210 nan 0.000 0.413 66 V N 0.299 120.207 119.914 -0.010 0.000 2.358 66 V HA -0.293 3.800 4.120 -0.045 0.000 0.246 66 V C 2.396 178.490 176.094 -0.001 0.000 1.047 66 V CA 1.774 64.073 62.300 -0.002 0.000 1.035 66 V CB -0.717 31.113 31.823 0.010 0.000 0.658 66 V HN 0.470 nan 8.190 nan 0.000 0.452 67 Q N -0.825 118.974 119.800 -0.003 0.000 2.135 67 Q HA -0.217 4.095 4.340 -0.045 0.000 0.204 67 Q C 2.271 178.265 176.000 -0.009 0.000 0.981 67 Q CA 1.761 57.560 55.803 -0.006 0.000 0.856 67 Q CB -0.263 28.469 28.738 -0.011 0.000 0.902 67 Q HN 0.585 nan 8.270 nan 0.000 0.425 68 M N -0.094 119.499 119.600 -0.011 0.000 2.117 68 M HA -0.158 4.294 4.480 -0.045 0.000 0.262 68 M C 2.349 178.643 176.300 -0.010 0.000 1.065 68 M CA 1.464 56.757 55.300 -0.011 0.000 1.114 68 M CB -0.301 32.290 32.600 -0.014 0.000 1.361 68 M HN 0.233 nan 8.290 nan 0.000 0.408 69 A N 0.272 123.087 122.820 -0.010 0.000 1.972 69 A HA -0.088 4.205 4.320 -0.045 0.000 0.219 69 A C 1.950 179.531 177.584 -0.005 0.000 1.169 69 A CA 1.261 53.293 52.037 -0.009 0.000 0.635 69 A CB -0.851 18.142 19.000 -0.012 0.000 0.810 69 A HN 0.499 nan 8.150 nan 0.000 0.446 70 L N -1.054 120.168 121.223 -0.002 0.000 2.599 70 L HA 0.189 4.502 4.340 -0.045 0.000 0.230 70 L C 1.536 178.405 176.870 -0.001 0.000 1.141 70 L CA 0.431 55.272 54.840 0.001 0.000 0.877 70 L CB -0.371 41.691 42.059 0.005 0.000 1.009 70 L HN 0.555 nan 8.230 nan 0.000 0.447 71 G N 0.510 109.307 108.800 -0.004 0.000 2.176 71 G HA2 -0.246 3.687 3.960 -0.045 0.000 0.252 71 G HA3 -0.246 3.687 3.960 -0.045 0.000 0.252 71 G C 0.189 175.084 174.900 -0.008 0.000 1.024 71 G CA 0.017 45.113 45.100 -0.006 0.000 0.755 71 G HN 0.110 nan 8.290 nan 0.000 0.507 72 V N 0.212 120.120 119.914 -0.011 0.000 2.529 72 V HA 0.595 4.688 4.120 -0.045 0.000 0.292 72 V C 1.176 177.260 176.094 -0.018 0.000 1.028 72 V CA 1.285 63.576 62.300 -0.016 0.000 1.074 72 V CB 0.957 32.769 31.823 -0.019 0.000 0.958 72 V HN 1.228 nan 8.190 nan 0.000 0.481 73 G N 5.589 114.377 108.800 -0.020 0.000 2.570 73 G HA2 0.514 4.447 3.960 -0.045 0.000 0.310 73 G HA3 0.514 4.447 3.960 -0.045 0.000 0.310 73 G C -3.366 171.520 174.900 -0.023 0.000 1.266 73 G CA -1.058 44.030 45.100 -0.020 0.000 0.825 73 G HN 0.450 nan 8.290 nan 0.000 0.483 74 P HA 0.278 nan 4.420 nan 0.000 0.264 74 P C 0.942 178.230 177.300 -0.020 0.000 1.183 74 P CA 2.228 65.315 63.100 -0.021 0.000 0.763 74 P CB 0.845 32.535 31.700 -0.018 0.000 0.807 75 G N 1.604 110.390 108.800 -0.023 0.000 2.213 75 G HA2 -0.168 3.765 3.960 -0.045 0.000 0.236 75 G HA3 -0.168 3.765 3.960 -0.045 0.000 0.236 75 G C -0.090 174.795 174.900 -0.026 0.000 0.991 75 G CA -0.251 44.836 45.100 -0.022 0.000 0.629 75 G HN 0.515 nan 8.290 nan 0.000 0.517 76 D N 0.817 121.199 120.400 -0.030 0.000 2.268 76 D HA 0.622 5.234 4.640 -0.045 0.000 0.249 76 D C 0.252 176.523 176.300 -0.049 0.000 1.008 76 D CA -0.161 53.818 54.000 -0.035 0.000 0.939 76 D CB 1.283 42.064 40.800 -0.031 0.000 1.170 76 D HN 0.471 nan 8.370 nan 0.000 0.468 77 E N -0.124 120.042 120.200 -0.057 0.000 2.227 77 E HA 0.581 4.904 4.350 -0.045 0.000 0.268 77 E C -1.074 175.478 176.600 -0.079 0.000 0.907 77 E CA -0.951 55.401 56.400 -0.079 0.000 0.786 77 E CB 2.523 32.172 29.700 -0.085 0.000 1.191 77 E HN 0.011 nan 8.360 nan 0.000 0.411 78 V N 3.567 123.422 119.914 -0.099 0.000 2.577 78 V HA 0.357 4.449 4.120 -0.045 0.000 0.303 78 V C -0.312 175.714 176.094 -0.113 0.000 1.042 78 V CA -0.654 61.594 62.300 -0.086 0.000 0.872 78 V CB 1.556 33.339 31.823 -0.068 0.000 0.998 78 V HN 0.609 nan 8.190 nan 0.000 0.423 79 I N 3.805 124.323 120.570 -0.086 0.000 2.428 79 I HA 0.518 4.661 4.170 -0.045 0.000 0.289 79 I C 0.382 176.470 176.117 -0.049 0.000 1.019 79 I CA 0.448 61.697 61.300 -0.085 0.000 1.351 79 I CB 1.705 39.664 38.000 -0.069 0.000 1.412 79 I HN 0.719 nan 8.210 nan 0.000 0.513 80 T N 6.745 121.284 114.554 -0.026 0.000 2.894 80 T HA 0.477 4.800 4.350 -0.045 0.000 0.309 80 T C -2.815 171.963 174.700 0.130 0.000 1.208 80 T CA -1.834 60.293 62.100 0.045 0.000 1.016 80 T CB 2.019 70.922 68.868 0.058 0.000 1.192 80 T HN 0.221 nan 8.240 nan 0.000 0.491 81 P HA 0.203 nan 4.420 nan 0.000 0.269 81 P C 0.940 178.351 177.300 0.185 0.000 1.215 81 P CA 0.105 63.286 63.100 0.134 0.000 0.780 81 P CB 0.311 32.072 31.700 0.102 0.000 0.898 82 G N 1.167 110.040 108.800 0.122 0.000 2.421 82 G HA2 -0.163 3.770 3.960 -0.045 0.000 0.217 82 G HA3 -0.163 3.770 3.960 -0.045 0.000 0.217 82 G C 0.140 175.011 174.900 -0.049 0.000 1.143 82 G CA 0.083 45.099 45.100 -0.140 0.000 0.784 82 G HN 0.512 nan 8.290 nan 0.000 0.541 83 F N 1.942 121.863 119.950 -0.048 0.000 2.351 83 F HA 0.592 5.106 4.527 -0.023 0.000 0.362 83 F C 0.119 175.938 175.800 0.032 0.000 1.131 83 F CA -0.171 57.837 58.000 0.014 0.000 1.187 83 F CB 1.013 40.059 39.000 0.077 0.000 1.434 83 F HN 0.004 nan 8.300 nan 0.000 0.553 84 T N 3.481 117.814 114.554 -0.368 0.000 2.654 84 T HA 0.146 4.468 4.350 -0.045 0.000 0.303 84 T C -1.813 172.436 174.700 -0.752 0.000 1.656 84 T CA -0.537 61.341 62.100 -0.370 0.000 0.971 84 T CB 0.129 68.924 68.868 -0.122 0.000 1.811 84 T HN 0.251 nan 8.240 nan 0.000 0.483 85 Y N 1.352 121.161 120.300 -0.818 0.000 2.397 85 Y HA 0.384 4.905 4.550 -0.047 0.000 0.335 85 Y C 1.510 177.164 175.900 -0.409 0.000 1.213 85 Y CA 0.393 58.015 58.100 -0.796 0.000 1.391 85 Y CB 0.829 39.028 38.460 -0.435 0.000 1.293 85 Y HN 0.359 nan 8.280 nan 0.000 0.557 86 V N 5.595 124.809 119.914 -1.167 0.000 2.568 86 V HA -0.300 3.793 4.120 -0.045 0.000 0.253 86 V C 1.981 177.800 176.094 -0.458 0.000 1.072 86 V CA 2.238 64.112 62.300 -0.710 0.000 1.084 86 V CB -1.124 30.302 31.823 -0.662 0.000 0.676 86 V HN 1.017 nan 8.190 nan 0.000 0.469 87 A N 0.195 122.750 122.820 -0.442 0.000 1.917 87 A HA -0.295 3.997 4.320 -0.045 0.000 0.219 87 A C 2.467 180.013 177.584 -0.063 0.000 1.182 87 A CA 3.034 55.006 52.037 -0.109 0.000 0.633 87 A CB -1.245 17.825 19.000 0.117 0.000 0.819 87 A HN 0.743 nan 8.150 nan 0.000 0.448 88 T N -1.394 113.129 114.554 -0.051 0.000 2.622 88 T HA -0.074 4.249 4.350 -0.045 0.000 0.266 88 T C 2.037 176.716 174.700 -0.035 0.000 1.047 88 T CA 2.084 64.170 62.100 -0.023 0.000 1.159 88 T CB -0.975 67.893 68.868 -0.000 0.000 0.863 88 T HN 0.720 nan 8.240 nan 0.000 0.422 89 A N 2.697 125.498 122.820 -0.031 0.000 1.902 89 A HA -0.145 4.148 4.320 -0.045 0.000 0.217 89 A C 2.397 179.954 177.584 -0.046 0.000 1.181 89 A CA 1.956 53.983 52.037 -0.016 0.000 0.623 89 A CB -0.839 18.208 19.000 0.079 0.000 0.818 89 A HN 0.877 nan 8.150 nan 0.000 0.443 90 E N 0.142 120.299 120.200 -0.073 0.000 2.150 90 E HA -0.180 4.143 4.350 -0.045 0.000 0.193 90 E C 1.796 178.367 176.600 -0.049 0.000 0.985 90 E CA 1.766 58.126 56.400 -0.068 0.000 0.814 90 E CB -0.829 28.816 29.700 -0.092 0.000 0.752 90 E HN 0.637 nan 8.360 nan 0.000 0.466 91 T N -0.678 113.850 114.554 -0.044 0.000 2.812 91 T HA -0.046 4.277 4.350 -0.045 0.000 0.264 91 T C 2.139 176.819 174.700 -0.034 0.000 1.042 91 T CA 1.000 63.081 62.100 -0.032 0.000 1.140 91 T CB -0.612 68.242 68.868 -0.022 0.000 0.870 91 T HN 0.055 nan 8.240 nan 0.000 0.445 92 V N 2.595 122.485 119.914 -0.041 0.000 2.252 92 V HA -0.158 3.935 4.120 -0.045 0.000 0.249 92 V C 3.288 179.354 176.094 -0.047 0.000 1.056 92 V CA 1.954 64.225 62.300 -0.048 0.000 1.022 92 V CB -1.504 30.278 31.823 -0.069 0.000 0.641 92 V HN 0.694 nan 8.190 nan 0.000 0.445 93 A N -0.270 122.521 122.820 -0.048 0.000 1.930 93 A HA -0.174 4.119 4.320 -0.045 0.000 0.217 93 A C 2.153 179.718 177.584 -0.033 0.000 1.175 93 A CA 1.942 53.954 52.037 -0.041 0.000 0.627 93 A CB -0.587 18.390 19.000 -0.038 0.000 0.815 93 A HN 0.485 nan 8.150 nan 0.000 0.443 94 L N -0.281 120.923 121.223 -0.031 0.000 2.042 94 L HA -0.099 4.214 4.340 -0.045 0.000 0.210 94 L C 1.887 178.743 176.870 -0.023 0.000 1.076 94 L CA 1.810 56.635 54.840 -0.025 0.000 0.749 94 L CB -0.413 41.632 42.059 -0.024 0.000 0.893 94 L HN 0.378 nan 8.230 nan 0.000 0.432 95 L N -0.656 120.552 121.223 -0.025 0.000 2.599 95 L HA 0.231 4.544 4.340 -0.045 0.000 0.230 95 L C 1.601 178.457 176.870 -0.024 0.000 1.141 95 L CA 0.557 55.383 54.840 -0.023 0.000 0.877 95 L CB -0.611 41.434 42.059 -0.023 0.000 1.009 95 L HN 0.597 nan 8.230 nan 0.000 0.447 96 G N -0.336 108.448 108.800 -0.027 0.000 2.175 96 G HA2 -0.256 3.677 3.960 -0.045 0.000 0.244 96 G HA3 -0.256 3.677 3.960 -0.045 0.000 0.244 96 G C 0.401 175.282 174.900 -0.032 0.000 0.982 96 G CA 0.024 45.108 45.100 -0.027 0.000 0.641 96 G HN 0.486 nan 8.290 nan 0.000 0.527 97 A N -0.222 122.575 122.820 -0.038 0.000 2.259 97 A HA 0.735 5.028 4.320 -0.045 0.000 0.278 97 A C 0.514 178.061 177.584 -0.062 0.000 1.107 97 A CA 0.532 52.541 52.037 -0.047 0.000 0.828 97 A CB 0.588 19.560 19.000 -0.048 0.000 1.111 97 A HN 0.705 nan 8.150 nan 0.000 0.498 98 K N 0.850 121.203 120.400 -0.077 0.000 2.265 98 K HA 0.455 4.747 4.320 -0.045 0.000 0.267 98 K C -2.828 173.677 176.600 -0.160 0.000 0.994 98 K CA -1.962 54.263 56.287 -0.104 0.000 0.860 98 K CB 0.982 33.427 32.500 -0.092 0.000 1.099 98 K HN 0.294 nan 8.250 nan 0.000 0.448 99 P HA 0.019 nan 4.420 nan 0.000 0.271 99 P C -1.136 175.844 177.300 -0.533 0.000 1.220 99 P CA -0.402 62.471 63.100 -0.379 0.000 0.768 99 P CB 0.981 32.412 31.700 -0.449 0.000 0.848 100 V N 5.439 125.072 119.914 -0.468 0.000 2.409 100 V HA 0.281 4.373 4.120 -0.045 0.000 0.291 100 V C -0.589 175.295 176.094 -0.349 0.000 1.020 100 V CA -0.524 61.548 62.300 -0.380 0.000 0.848 100 V CB 0.581 32.290 31.823 -0.190 0.000 0.990 100 V HN 0.370 nan 8.190 nan 0.000 0.430 101 Y N 3.542 123.826 120.300 -0.027 0.000 2.308 101 Y HA 0.615 5.139 4.550 -0.044 0.000 0.329 101 Y C 0.271 176.160 175.900 -0.019 0.000 1.111 101 Y CA -0.722 57.366 58.100 -0.020 0.000 1.179 101 Y CB 1.604 40.057 38.460 -0.012 0.000 1.201 101 Y HN 0.338 nan 8.280 nan 0.000 0.483 102 V N 3.158 123.161 119.914 0.149 0.000 2.628 102 V HA 0.246 4.339 4.120 -0.045 0.000 0.306 102 V C -0.202 175.935 176.094 0.071 0.000 1.045 102 V CA -1.022 61.321 62.300 0.070 0.000 0.905 102 V CB 1.973 33.808 31.823 0.021 0.000 0.997 102 V HN 0.679 nan 8.190 nan 0.000 0.436 103 D N 1.767 122.191 120.400 0.039 0.000 2.377 103 D HA 0.417 5.030 4.640 -0.045 0.000 0.245 103 D C -0.091 176.215 176.300 0.010 0.000 1.196 103 D CA -0.092 53.923 54.000 0.026 0.000 0.962 103 D CB 1.140 41.940 40.800 0.001 0.000 1.127 103 D HN 0.515 nan 8.370 nan 0.000 0.471 104 I N -1.677 118.894 120.570 0.000 0.000 2.793 104 I HA 0.391 4.533 4.170 -0.045 0.000 0.313 104 I C 0.271 176.337 176.117 -0.085 0.000 0.998 104 I CA -0.954 60.335 61.300 -0.019 0.000 1.140 104 I CB 1.169 39.185 38.000 0.027 0.000 1.327 104 I HN 0.077 nan 8.210 nan 0.000 0.491 105 D N 4.262 124.595 120.400 -0.113 0.000 2.351 105 D HA 0.152 4.765 4.640 -0.045 0.000 0.251 105 D C -1.659 174.466 176.300 -0.293 0.000 1.137 105 D CA -1.823 52.069 54.000 -0.180 0.000 0.879 105 D CB 1.705 42.406 40.800 -0.165 0.000 1.181 105 D HN 0.393 nan 8.370 nan 0.000 0.448 106 P HA -0.079 nan 4.420 nan 0.000 0.223 106 P C 0.884 177.806 177.300 -0.629 0.000 1.151 106 P CA 0.851 63.705 63.100 -0.409 0.000 0.787 106 P CB 0.573 32.111 31.700 -0.270 0.000 0.788 107 R N -0.030 120.133 120.500 -0.562 0.000 2.064 107 R HA 0.023 4.336 4.340 -0.045 0.000 0.221 107 R C 2.476 178.517 176.300 -0.431 0.000 1.136 107 R CA 1.956 57.724 56.100 -0.555 0.000 0.980 107 R CB -1.229 28.552 30.300 -0.865 0.000 0.876 107 R HN 0.247 nan 8.270 nan 0.000 0.437 108 T N -3.111 111.275 114.554 -0.280 0.000 3.067 108 T HA 0.008 4.331 4.350 -0.045 0.000 0.257 108 T C 0.251 174.994 174.700 0.072 0.000 1.105 108 T CA 0.107 62.217 62.100 0.017 0.000 1.104 108 T CB -0.135 68.784 68.868 0.084 0.000 0.925 108 T HN 0.380 nan 8.240 nan 0.000 0.498 109 Y N 0.571 120.881 120.300 0.016 0.000 4.604 109 Y HA -0.206 4.322 4.550 -0.037 0.000 0.230 109 Y C 0.316 176.231 175.900 0.026 0.000 1.066 109 Y CA 0.274 58.376 58.100 0.002 0.000 1.990 109 Y CB -2.699 35.801 38.460 0.067 0.000 1.619 109 Y HN 0.340 nan 8.280 nan 0.000 0.649 110 N N 0.473 119.213 118.700 0.066 0.000 2.432 110 N HA 0.460 5.173 4.740 -0.045 0.000 0.292 110 N C -0.336 175.166 175.510 -0.014 0.000 1.193 110 N CA -0.959 52.109 53.050 0.031 0.000 0.878 110 N CB 1.307 39.791 38.487 -0.006 0.000 1.252 110 N HN 0.217 nan 8.380 nan 0.000 0.520 111 L N 0.995 122.197 121.223 -0.034 0.000 2.601 111 L HA -0.035 4.278 4.340 -0.045 0.000 0.277 111 L C 0.090 176.916 176.870 -0.074 0.000 1.219 111 L CA 0.226 55.039 54.840 -0.045 0.000 0.915 111 L CB 0.218 42.237 42.059 -0.066 0.000 1.160 111 L HN 0.429 nan 8.230 nan 0.000 0.494 112 D N 7.594 127.961 120.400 -0.056 0.000 2.336 112 D HA 0.161 4.774 4.640 -0.045 0.000 0.249 112 D C -1.611 174.654 176.300 -0.058 0.000 1.213 112 D CA -2.202 51.761 54.000 -0.062 0.000 0.870 112 D CB 1.405 42.170 40.800 -0.058 0.000 1.076 112 D HN 0.339 nan 8.370 nan 0.000 0.483 113 P HA -0.143 nan 4.420 nan 0.000 0.220 113 P C 0.859 178.140 177.300 -0.031 0.000 1.148 113 P CA 0.955 64.024 63.100 -0.053 0.000 0.803 113 P CB 0.322 31.992 31.700 -0.049 0.000 0.782 114 Q N -0.671 119.112 119.800 -0.029 0.000 2.488 114 Q HA 0.039 4.352 4.340 -0.045 0.000 0.211 114 Q C 1.754 177.743 176.000 -0.020 0.000 0.967 114 Q CA 0.683 56.474 55.803 -0.020 0.000 0.926 114 Q CB -0.262 28.463 28.738 -0.023 0.000 0.992 114 Q HN 0.375 nan 8.270 nan 0.000 0.506 115 L N -0.465 120.743 121.223 -0.025 0.000 2.693 115 L HA 0.047 4.360 4.340 -0.045 0.000 0.235 115 L C 1.685 178.540 176.870 -0.025 0.000 1.127 115 L CA -0.171 54.656 54.840 -0.022 0.000 0.914 115 L CB 0.098 42.144 42.059 -0.021 0.000 1.193 115 L HN 0.170 nan 8.230 nan 0.000 0.502 116 L N 0.576 121.781 121.223 -0.031 0.000 2.044 116 L HA -0.132 4.181 4.340 -0.045 0.000 0.205 116 L C 2.338 179.174 176.870 -0.056 0.000 1.075 116 L CA 1.931 56.745 54.840 -0.043 0.000 0.747 116 L CB -0.373 41.659 42.059 -0.044 0.000 0.903 116 L HN 0.249 nan 8.230 nan 0.000 0.435 117 E N -0.506 119.673 120.200 -0.035 0.000 2.110 117 E HA -0.226 4.096 4.350 -0.045 0.000 0.193 117 E C 2.067 178.631 176.600 -0.060 0.000 0.988 117 E CA 1.097 57.472 56.400 -0.043 0.000 0.804 117 E CB -0.181 29.545 29.700 0.044 0.000 0.745 117 E HN 0.624 nan 8.360 nan 0.000 0.458 118 A N 0.687 123.487 122.820 -0.033 0.000 2.024 118 A HA -0.084 4.209 4.320 -0.045 0.000 0.220 118 A C 2.228 179.783 177.584 -0.049 0.000 1.164 118 A CA 1.647 53.666 52.037 -0.029 0.000 0.643 118 A CB -0.463 18.527 19.000 -0.016 0.000 0.806 118 A HN 0.387 nan 8.150 nan 0.000 0.451 119 A N -0.832 121.949 122.820 -0.064 0.000 2.195 119 A HA 0.384 4.677 4.320 -0.045 0.000 0.210 119 A C 0.862 178.380 177.584 -0.110 0.000 1.165 119 A CA -0.246 51.749 52.037 -0.070 0.000 0.806 119 A CB -0.267 18.699 19.000 -0.056 0.000 0.847 119 A HN 0.434 nan 8.150 nan 0.000 0.482 120 I N 1.920 122.389 120.570 -0.168 0.000 2.648 120 I HA 0.145 4.287 4.170 -0.045 0.000 0.284 120 I C 0.933 176.927 176.117 -0.205 0.000 1.153 120 I CA 0.430 61.574 61.300 -0.261 0.000 1.426 120 I CB 0.915 38.598 38.000 -0.529 0.000 1.381 120 I HN 0.382 nan 8.210 nan 0.000 0.571 121 T N 2.524 116.981 114.554 -0.162 0.000 2.864 121 T HA 0.437 4.760 4.350 -0.045 0.000 0.289 121 T C -2.262 172.399 174.700 -0.066 0.000 1.082 121 T CA -1.701 60.344 62.100 -0.090 0.000 1.009 121 T CB 1.785 70.617 68.868 -0.061 0.000 1.234 121 T HN 0.222 nan 8.240 nan 0.000 0.526 122 P HA 0.120 nan 4.420 nan 0.000 0.228 122 P C 1.013 178.309 177.300 -0.005 0.000 1.151 122 P CA 0.587 63.693 63.100 0.010 0.000 0.770 122 P CB 0.039 31.753 31.700 0.022 0.000 0.786 123 R N -1.591 118.894 120.500 -0.025 0.000 2.297 123 R HA 0.109 4.421 4.340 -0.045 0.000 0.197 123 R C 0.289 176.565 176.300 -0.040 0.000 0.943 123 R CA 0.286 56.368 56.100 -0.029 0.000 1.038 123 R CB -0.438 29.842 30.300 -0.033 0.000 0.957 123 R HN 0.095 nan 8.270 nan 0.000 0.484 124 T N 1.426 115.946 114.554 -0.056 0.000 2.761 124 T HA 0.028 4.351 4.350 -0.045 0.000 0.287 124 T C 0.833 175.509 174.700 -0.040 0.000 0.931 124 T CA 0.368 62.427 62.100 -0.067 0.000 1.164 124 T CB 1.130 69.932 68.868 -0.110 0.000 0.876 124 T HN 0.022 nan 8.240 nan 0.000 0.534 125 K N 1.887 122.268 120.400 -0.032 0.000 2.334 125 K HA 0.498 4.791 4.320 -0.045 0.000 0.195 125 K C 0.379 176.975 176.600 -0.007 0.000 1.045 125 K CA 0.095 56.373 56.287 -0.014 0.000 1.004 125 K CB 0.598 33.089 32.500 -0.015 0.000 0.837 125 K HN 0.727 nan 8.250 nan 0.000 0.510 126 A N 0.027 122.837 122.820 -0.016 0.000 2.604 126 A HA 0.612 4.905 4.320 -0.045 0.000 0.295 126 A C -1.619 175.958 177.584 -0.013 0.000 1.067 126 A CA -0.749 51.286 52.037 -0.003 0.000 0.683 126 A CB 0.971 19.972 19.000 0.002 0.000 1.281 126 A HN 0.089 nan 8.150 nan 0.000 0.407 127 I N 1.270 121.844 120.570 0.007 0.000 2.436 127 I HA 0.439 4.582 4.170 -0.045 0.000 0.289 127 I C -0.826 175.312 176.117 0.036 0.000 1.010 127 I CA -0.242 61.060 61.300 0.004 0.000 1.098 127 I CB 1.898 39.899 38.000 0.002 0.000 1.266 127 I HN 0.505 nan 8.210 nan 0.000 0.434 128 I N 7.939 128.526 120.570 0.028 0.000 2.557 128 I HA 0.304 4.447 4.170 -0.045 0.000 0.277 128 I C -2.451 173.699 176.117 0.054 0.000 1.106 128 I CA -1.709 59.625 61.300 0.056 0.000 1.180 128 I CB 0.589 38.612 38.000 0.038 0.000 1.392 128 I HN 0.198 nan 8.210 nan 0.000 0.506 129 P HA 0.169 nan 4.420 nan 0.000 0.275 129 P C -0.375 176.974 177.300 0.082 0.000 1.228 129 P CA -0.176 62.921 63.100 -0.005 0.000 0.786 129 P CB 1.160 32.730 31.700 -0.216 0.000 0.927 130 V N 2.036 121.978 119.914 0.047 0.000 2.547 130 V HA 0.225 4.318 4.120 -0.045 0.000 0.299 130 V C 0.517 176.657 176.094 0.077 0.000 1.040 130 V CA -0.248 62.099 62.300 0.078 0.000 0.913 130 V CB 1.565 33.417 31.823 0.048 0.000 0.992 130 V HN 0.420 nan 8.190 nan 0.000 0.449 131 S N 4.847 120.622 115.700 0.125 0.000 3.729 131 S HA 0.321 4.764 4.470 -0.045 0.000 0.235 131 S C -0.220 174.427 174.600 0.078 0.000 1.367 131 S CA -0.284 57.988 58.200 0.120 0.000 0.907 131 S CB -0.429 62.875 63.200 0.173 0.000 1.471 131 S HN 0.495 nan 8.310 nan 0.000 0.476 132 L N 3.285 124.519 121.223 0.020 0.000 2.426 132 L HA 0.235 4.548 4.340 -0.045 0.000 0.271 132 L C 0.099 176.960 176.870 -0.015 0.000 1.169 132 L CA 0.530 55.310 54.840 -0.099 0.000 0.836 132 L CB -0.440 41.449 42.059 -0.283 0.000 1.112 132 L HN 0.651 nan 8.230 nan 0.000 0.465 133 Y N 2.726 123.081 120.300 0.092 0.000 4.604 133 Y HA -0.192 4.327 4.550 -0.052 0.000 0.230 133 Y C 1.440 177.368 175.900 0.047 0.000 1.066 133 Y CA 1.103 59.239 58.100 0.060 0.000 1.990 133 Y CB -2.137 36.357 38.460 0.058 0.000 1.619 133 Y HN 0.900 nan 8.280 nan 0.000 0.649 134 G N -0.586 108.325 108.800 0.185 0.000 2.176 134 G HA2 -0.277 3.656 3.960 -0.045 0.000 0.232 134 G HA3 -0.277 3.656 3.960 -0.045 0.000 0.232 134 G C -0.011 174.925 174.900 0.059 0.000 0.986 134 G CA 0.143 45.318 45.100 0.125 0.000 0.643 134 G HN 0.657 nan 8.290 nan 0.000 0.522 135 Q N 0.215 120.056 119.800 0.067 0.000 2.307 135 Q HA 0.573 4.885 4.340 -0.045 0.000 0.262 135 Q C 0.425 176.484 176.000 0.097 0.000 0.961 135 Q CA -0.733 55.101 55.803 0.052 0.000 0.882 135 Q CB 0.973 29.739 28.738 0.046 0.000 1.264 135 Q HN 0.332 nan 8.270 nan 0.000 0.446 136 C N 3.376 122.750 119.300 0.122 0.000 2.642 136 C HA 0.374 4.807 4.460 -0.045 0.000 0.420 136 C C 1.034 176.073 174.990 0.083 0.000 1.349 136 C CA -0.345 58.767 59.018 0.158 0.000 1.821 136 C CB -0.774 27.079 27.740 0.188 0.000 2.637 136 C HN 0.899 nan 8.230 nan 0.000 0.605 137 A N 2.539 125.358 122.820 -0.002 0.000 2.409 137 A HA 0.210 4.503 4.320 -0.045 0.000 0.246 137 A C 0.598 177.899 177.584 -0.472 0.000 1.099 137 A CA -0.015 51.846 52.037 -0.294 0.000 0.789 137 A CB 0.122 18.790 19.000 -0.555 0.000 1.053 137 A HN 0.855 nan 8.150 nan 0.000 0.503 138 D N 0.217 120.381 120.400 -0.394 0.000 2.551 138 D HA 0.229 4.842 4.640 -0.045 0.000 0.223 138 D C 0.342 176.423 176.300 -0.365 0.000 1.144 138 D CA -0.047 53.821 54.000 -0.220 0.000 1.025 138 D CB -0.803 39.979 40.800 -0.031 0.000 1.085 138 D HN 0.352 nan 8.370 nan 0.000 0.506 139 F N 0.695 120.339 119.950 -0.510 0.000 2.216 139 F HA -0.124 4.377 4.527 -0.042 0.000 0.300 139 F C 2.054 177.826 175.800 -0.047 0.000 1.085 139 F CA 0.817 58.636 58.000 -0.303 0.000 1.326 139 F CB 0.068 38.834 39.000 -0.391 0.000 1.027 139 F HN 0.241 nan 8.300 nan 0.000 0.497 140 D N -0.042 120.518 120.400 0.267 0.000 2.117 140 D HA -0.117 4.496 4.640 -0.045 0.000 0.198 140 D C 2.367 178.750 176.300 0.139 0.000 0.982 140 D CA 1.382 55.531 54.000 0.248 0.000 0.828 140 D CB -0.571 40.402 40.800 0.288 0.000 0.967 140 D HN 0.225 nan 8.370 nan 0.000 0.464 141 A N 0.502 123.384 122.820 0.103 0.000 1.930 141 A HA -0.103 4.190 4.320 -0.045 0.000 0.217 141 A C 2.344 179.941 177.584 0.021 0.000 1.175 141 A CA 0.816 52.883 52.037 0.050 0.000 0.627 141 A CB -0.597 18.421 19.000 0.029 0.000 0.815 141 A HN 0.187 nan 8.150 nan 0.000 0.443 142 I N -0.157 120.399 120.570 -0.024 0.000 2.286 142 I HA -0.193 3.950 4.170 -0.045 0.000 0.245 142 I C 2.012 178.154 176.117 0.042 0.000 1.104 142 I CA 0.877 62.154 61.300 -0.037 0.000 1.397 142 I CB -0.343 37.559 38.000 -0.163 0.000 1.072 142 I HN 0.257 nan 8.210 nan 0.000 0.417 143 N N 1.196 119.949 118.700 0.089 0.000 2.188 143 N HA -0.111 4.602 4.740 -0.045 0.000 0.184 143 N C 1.897 177.464 175.510 0.095 0.000 1.018 143 N CA 1.517 54.637 53.050 0.116 0.000 0.858 143 N CB -0.348 38.225 38.487 0.143 0.000 0.989 143 N HN 0.330 nan 8.380 nan 0.000 0.426 144 A N 0.949 123.819 122.820 0.085 0.000 1.902 144 A HA -0.065 4.228 4.320 -0.045 0.000 0.217 144 A C 2.312 179.946 177.584 0.083 0.000 1.181 144 A CA 0.931 53.012 52.037 0.074 0.000 0.623 144 A CB -0.606 18.432 19.000 0.064 0.000 0.818 144 A HN 0.212 nan 8.150 nan 0.000 0.443 145 I N -0.373 120.251 120.570 0.091 0.000 2.202 145 I HA -0.232 3.911 4.170 -0.045 0.000 0.242 145 I C 2.958 179.200 176.117 0.208 0.000 1.091 145 I CA 1.043 62.425 61.300 0.136 0.000 1.368 145 I CB -0.295 37.761 38.000 0.093 0.000 1.058 145 I HN 0.333 nan 8.210 nan 0.000 0.410 146 A N 0.604 123.511 122.820 0.144 0.000 1.902 146 A HA -0.223 4.070 4.320 -0.045 0.000 0.217 146 A C 2.478 180.167 177.584 0.175 0.000 1.181 146 A CA 2.129 54.258 52.037 0.152 0.000 0.623 146 A CB -0.904 18.155 19.000 0.097 0.000 0.818 146 A HN 0.519 nan 8.150 nan 0.000 0.443 147 S N -0.314 115.460 115.700 0.124 0.000 2.447 147 S HA -0.120 4.323 4.470 -0.045 0.000 0.233 147 S C 1.736 176.369 174.600 0.056 0.000 1.006 147 S CA 1.310 59.562 58.200 0.086 0.000 0.957 147 S CB -0.352 62.888 63.200 0.065 0.000 0.773 147 S HN 0.571 nan 8.310 nan 0.000 0.507 148 K N -0.150 120.280 120.400 0.051 0.000 2.209 148 K HA -0.062 4.231 4.320 -0.045 0.000 0.204 148 K C 0.784 177.234 176.600 -0.250 0.000 1.048 148 K CA 1.462 57.679 56.287 -0.116 0.000 0.940 148 K CB -0.215 32.167 32.500 -0.197 0.000 0.729 148 K HN 0.617 nan 8.250 nan 0.000 0.451 149 Y N -0.877 119.430 120.300 0.012 0.000 2.481 149 Y HA 0.193 4.716 4.550 -0.045 0.000 0.247 149 Y C 1.066 176.972 175.900 0.011 0.000 1.151 149 Y CA 0.062 58.168 58.100 0.009 0.000 1.238 149 Y CB 1.222 39.686 38.460 0.007 0.000 1.179 149 Y HN 0.119 nan 8.280 nan 0.000 0.524 150 G N 1.778 110.655 108.800 0.128 0.000 2.273 150 G HA2 -0.310 3.623 3.960 -0.045 0.000 0.280 150 G HA3 -0.310 3.623 3.960 -0.045 0.000 0.280 150 G C -0.206 174.749 174.900 0.093 0.000 1.047 150 G CA 0.158 45.311 45.100 0.088 0.000 0.869 150 G HN 0.355 nan 8.290 nan 0.000 0.502 151 I N 1.791 122.427 120.570 0.111 0.000 2.336 151 I HA 0.340 4.483 4.170 -0.045 0.000 0.292 151 I C -1.512 174.644 176.117 0.065 0.000 0.991 151 I CA -2.550 58.795 61.300 0.076 0.000 1.227 151 I CB 1.745 39.779 38.000 0.057 0.000 1.366 151 I HN -0.047 nan 8.210 nan 0.000 0.466 152 P HA 0.130 nan 4.420 nan 0.000 0.275 152 P C -0.817 176.519 177.300 0.061 0.000 1.228 152 P CA -0.161 62.971 63.100 0.054 0.000 0.786 152 P CB 1.312 33.037 31.700 0.042 0.000 0.927 153 V N 4.796 124.758 119.914 0.080 0.000 2.409 153 V HA 0.327 4.419 4.120 -0.045 0.000 0.291 153 V C 0.463 176.623 176.094 0.110 0.000 1.020 153 V CA -0.541 61.827 62.300 0.113 0.000 0.848 153 V CB 1.212 33.136 31.823 0.169 0.000 0.990 153 V HN 0.384 nan 8.190 nan 0.000 0.430 154 I N 4.106 124.741 120.570 0.108 0.000 2.312 154 I HA 0.353 4.495 4.170 -0.045 0.000 0.290 154 I C 0.472 176.671 176.117 0.137 0.000 1.008 154 I CA -0.276 61.079 61.300 0.091 0.000 1.226 154 I CB 1.316 39.355 38.000 0.066 0.000 1.371 154 I HN 0.657 nan 8.210 nan 0.000 0.468 155 E N 5.780 126.037 120.200 0.095 0.000 2.257 155 E HA -0.024 4.299 4.350 -0.045 0.000 0.278 155 E C -0.617 176.058 176.600 0.124 0.000 1.049 155 E CA -0.478 56.006 56.400 0.139 0.000 0.876 155 E CB 0.729 30.329 29.700 -0.167 0.000 1.035 155 E HN 0.427 nan 8.360 nan 0.000 0.419 156 D N 4.077 124.569 120.400 0.153 0.000 2.453 156 D HA 0.159 4.771 4.640 -0.045 0.000 0.223 156 D C -0.350 176.020 176.300 0.117 0.000 1.183 156 D CA -0.199 53.867 54.000 0.108 0.000 0.933 156 D CB 0.666 41.518 40.800 0.086 0.000 1.038 156 D HN 0.443 nan 8.370 nan 0.000 0.513 157 A N 3.284 126.171 122.820 0.111 0.000 2.577 157 A HA 0.479 4.772 4.320 -0.045 0.000 0.280 157 A C 1.838 179.497 177.584 0.124 0.000 1.331 157 A CA 0.344 52.457 52.037 0.126 0.000 0.935 157 A CB -0.103 18.974 19.000 0.130 0.000 1.082 157 A HN 0.550 nan 8.150 nan 0.000 0.525 158 A N 0.070 122.936 122.820 0.078 0.000 1.948 158 A HA -0.242 4.050 4.320 -0.045 0.000 0.220 158 A C 1.879 179.508 177.584 0.075 0.000 1.177 158 A CA 1.899 53.959 52.037 0.037 0.000 0.636 158 A CB -0.284 18.718 19.000 0.002 0.000 0.815 158 A HN 0.618 nan 8.150 nan 0.000 0.449 159 Q N -0.911 118.952 119.800 0.104 0.000 2.282 159 Q HA 0.100 4.412 4.340 -0.045 0.000 0.206 159 Q C 0.993 177.105 176.000 0.187 0.000 0.878 159 Q CA 0.566 56.452 55.803 0.138 0.000 0.944 159 Q CB 0.386 29.199 28.738 0.126 0.000 1.100 159 Q HN 0.745 nan 8.270 nan 0.000 0.509 160 S N -1.239 114.580 115.700 0.198 0.000 2.819 160 S HA 0.187 4.630 4.470 -0.045 0.000 0.249 160 S C -0.080 174.663 174.600 0.239 0.000 1.030 160 S CA -0.662 57.656 58.200 0.197 0.000 1.052 160 S CB -0.108 63.177 63.200 0.141 0.000 1.017 160 S HN 0.217 nan 8.310 nan 0.000 0.576 161 F N 3.345 123.403 119.950 0.180 0.000 2.608 161 F HA 0.430 4.929 4.527 -0.046 0.000 0.380 161 F C 1.538 177.611 175.800 0.454 0.000 1.083 161 F CA 1.793 59.936 58.000 0.239 0.000 1.266 161 F CB 0.088 39.200 39.000 0.187 0.000 1.076 161 F HN 0.464 nan 8.300 nan 0.000 0.574 162 G N 3.209 111.937 108.800 -0.120 0.000 2.234 162 G HA2 -0.156 3.777 3.960 -0.045 0.000 0.235 162 G HA3 -0.156 3.777 3.960 -0.045 0.000 0.235 162 G C 0.288 175.194 174.900 0.010 0.000 0.997 162 G CA -0.059 45.133 45.100 0.154 0.000 0.623 162 G HN 1.246 nan 8.290 nan 0.000 0.514 163 A N -0.053 122.780 122.820 0.022 0.000 2.346 163 A HA 0.760 5.053 4.320 -0.045 0.000 0.252 163 A C 0.631 178.204 177.584 -0.019 0.000 1.089 163 A CA 1.160 53.204 52.037 0.012 0.000 0.797 163 A CB 0.599 19.629 19.000 0.050 0.000 1.047 163 A HN 1.142 nan 8.150 nan 0.000 0.494 164 S N -0.965 114.736 115.700 0.002 0.000 2.568 164 S HA 0.584 5.027 4.470 -0.045 0.000 0.293 164 S C -1.550 173.115 174.600 0.109 0.000 1.089 164 S CA -0.224 57.984 58.200 0.013 0.000 0.945 164 S CB 1.354 64.531 63.200 -0.038 0.000 1.077 164 S HN 0.661 nan 8.310 nan 0.000 0.485 165 Y N 2.161 122.449 120.300 -0.021 0.000 2.349 165 Y HA 0.400 4.922 4.550 -0.048 0.000 0.324 165 Y C -0.073 175.828 175.900 0.003 0.000 1.005 165 Y CA -0.869 57.241 58.100 0.016 0.000 1.240 165 Y CB 0.266 38.767 38.460 0.069 0.000 1.117 165 Y HN 0.835 nan 8.280 nan 0.000 0.463 166 K N 4.593 124.774 120.400 -0.366 0.000 3.071 166 K HA -0.235 4.057 4.320 -0.045 0.000 0.265 166 K C 0.979 177.481 176.600 -0.163 0.000 1.060 166 K CA 1.056 57.148 56.287 -0.325 0.000 0.767 166 K CB -1.560 30.644 32.500 -0.493 0.000 1.241 166 K HN 1.384 nan 8.250 nan 0.000 0.486 167 G N -0.477 108.259 108.800 -0.107 0.000 2.225 167 G HA2 -0.367 3.566 3.960 -0.045 0.000 0.254 167 G HA3 -0.367 3.566 3.960 -0.045 0.000 0.254 167 G C 0.114 174.971 174.900 -0.073 0.000 0.988 167 G CA 0.747 45.797 45.100 -0.083 0.000 0.625 167 G HN 0.318 nan 8.290 nan 0.000 0.527 168 K N 0.657 121.030 120.400 -0.045 0.000 2.098 168 K HA 0.570 4.863 4.320 -0.045 0.000 0.261 168 K C 0.517 177.097 176.600 -0.034 0.000 0.987 168 K CA -0.887 55.380 56.287 -0.033 0.000 0.916 168 K CB 0.509 33.019 32.500 0.018 0.000 1.039 168 K HN 0.074 nan 8.250 nan 0.000 0.455 169 R N 1.083 121.524 120.500 -0.098 0.000 2.410 169 R HA 0.104 4.417 4.340 -0.045 0.000 0.288 169 R C 0.034 176.254 176.300 -0.134 0.000 1.051 169 R CA -0.380 55.636 56.100 -0.139 0.000 1.021 169 R CB 1.282 31.436 30.300 -0.243 0.000 1.032 169 R HN 0.634 nan 8.270 nan 0.000 0.481 170 S N 0.289 115.918 115.700 -0.119 0.000 2.561 170 S HA -0.099 4.344 4.470 -0.045 0.000 0.294 170 S C 0.668 175.138 174.600 -0.217 0.000 1.294 170 S CA 0.523 58.640 58.200 -0.138 0.000 1.055 170 S CB -0.006 63.159 63.200 -0.059 0.000 0.819 170 S HN 0.758 nan 8.310 nan 0.000 0.503 171 C N 2.582 121.756 119.300 -0.211 0.000 5.461 171 C HA -0.115 4.318 4.460 -0.045 0.000 0.227 171 C C 0.774 175.656 174.990 -0.179 0.000 1.350 171 C CA 0.673 59.568 59.018 -0.206 0.000 1.285 171 C CB -2.612 24.869 27.740 -0.431 0.000 2.111 171 C HN 0.960 nan 8.230 nan 0.000 0.625 172 N N 0.024 118.613 118.700 -0.186 0.000 2.571 172 N HA 0.484 5.197 4.740 -0.045 0.000 0.298 172 N C 0.333 175.766 175.510 -0.128 0.000 1.671 172 N CA -0.111 52.869 53.050 -0.117 0.000 0.900 172 N CB 0.102 38.532 38.487 -0.096 0.000 1.365 172 N HN 0.591 nan 8.380 nan 0.000 0.493 173 L N -1.146 119.931 121.223 -0.244 0.000 2.966 173 L HA 0.397 4.709 4.340 -0.045 0.000 0.262 173 L C 0.147 176.840 176.870 -0.295 0.000 1.165 173 L CA -0.071 54.588 54.840 -0.302 0.000 0.978 173 L CB 0.138 41.826 42.059 -0.618 0.000 1.337 173 L HN 0.220 nan 8.230 nan 0.000 0.563 174 S N -3.505 112.062 115.700 -0.221 0.000 2.703 174 S HA 0.215 4.658 4.470 -0.045 0.000 0.273 174 S C 0.550 175.136 174.600 -0.024 0.000 1.178 174 S CA -0.063 58.076 58.200 -0.102 0.000 0.838 174 S CB 1.116 64.227 63.200 -0.149 0.000 1.178 174 S HN -0.086 nan 8.310 nan 0.000 0.494 175 T N 0.419 114.989 114.554 0.026 0.000 2.665 175 T HA 0.066 4.389 4.350 -0.045 0.000 0.268 175 T C 0.805 175.535 174.700 0.051 0.000 1.035 175 T CA 1.956 64.083 62.100 0.045 0.000 1.151 175 T CB -0.442 68.458 68.868 0.053 0.000 0.862 175 T HN 1.169 nan 8.240 nan 0.000 0.438 176 V N -0.989 118.951 119.914 0.044 0.000 3.204 176 V HA 0.735 4.828 4.120 -0.045 0.000 0.298 176 V C -2.051 174.080 176.094 0.062 0.000 1.328 176 V CA -0.549 61.794 62.300 0.070 0.000 1.035 176 V CB 2.015 33.879 31.823 0.067 0.000 1.095 176 V HN 0.459 nan 8.190 nan 0.000 0.442 177 A N 3.069 125.962 122.820 0.121 0.000 2.539 177 A HA 0.905 5.197 4.320 -0.045 0.000 0.296 177 A C -1.050 176.648 177.584 0.191 0.000 1.073 177 A CA -0.385 51.728 52.037 0.128 0.000 0.700 177 A CB 1.798 20.860 19.000 0.103 0.000 1.296 177 A HN 1.214 nan 8.150 nan 0.000 0.405 178 C N 0.211 119.599 119.300 0.146 0.000 2.507 178 C HA 0.955 5.387 4.460 -0.045 0.000 0.319 178 C C 0.573 175.631 174.990 0.114 0.000 1.208 178 C CA -0.379 58.705 59.018 0.111 0.000 1.619 178 C CB 1.376 29.144 27.740 0.046 0.000 2.230 178 C HN 0.997 nan 8.230 nan 0.000 0.492 179 T N 0.354 114.936 114.554 0.047 0.000 2.838 179 T HA 0.723 5.046 4.350 -0.045 0.000 0.292 179 T C -1.062 173.453 174.700 -0.309 0.000 1.113 179 T CA -0.179 61.883 62.100 -0.063 0.000 1.008 179 T CB 1.788 70.678 68.868 0.036 0.000 1.259 179 T HN 0.789 nan 8.240 nan 0.000 0.520 180 S N 0.415 115.903 115.700 -0.354 0.000 2.526 180 S HA 0.660 5.103 4.470 -0.045 0.000 0.293 180 S C -1.013 173.316 174.600 -0.451 0.000 1.092 180 S CA -0.594 57.407 58.200 -0.333 0.000 0.980 180 S CB 0.517 63.666 63.200 -0.085 0.000 1.048 180 S HN 0.513 nan 8.310 nan 0.000 0.483 181 F N 3.247 123.201 119.950 0.007 0.000 2.750 181 F HA 0.385 4.885 4.527 -0.045 0.000 0.297 181 F C 0.269 176.090 175.800 0.035 0.000 1.138 181 F CA -1.392 56.586 58.000 -0.036 0.000 1.346 181 F CB -0.427 38.504 39.000 -0.116 0.000 0.965 181 F HN 0.583 nan 8.300 nan 0.000 0.514 182 F N 3.557 123.544 119.950 0.062 0.000 2.629 182 F HA 0.079 4.579 4.527 -0.044 0.000 0.369 182 F C -1.325 174.526 175.800 0.084 0.000 1.125 182 F CA -1.548 56.485 58.000 0.054 0.000 1.330 182 F CB 0.771 39.771 39.000 -0.000 0.000 1.071 182 F HN -0.094 nan 8.300 nan 0.000 0.595 183 P HA -0.108 nan 4.420 nan 0.000 0.220 183 P C -0.102 177.203 177.300 0.009 0.000 1.148 183 P CA 1.462 64.465 63.100 -0.161 0.000 0.803 183 P CB -0.042 31.512 31.700 -0.244 0.000 0.782 187 L N 1.501 122.644 121.223 -0.133 0.000 2.280 187 L HA 0.772 5.085 4.340 -0.045 0.000 0.287 187 L C -0.163 176.670 176.870 -0.063 0.000 1.023 187 L CA -0.162 54.422 54.840 -0.426 0.000 0.819 187 L CB 1.037 42.624 42.059 -0.786 0.000 1.212 187 L HN 0.228 nan 8.230 nan 0.000 0.420 188 G N 3.451 112.210 108.800 -0.069 0.000 2.620 188 G HA2 0.570 4.503 3.960 -0.045 0.000 0.301 188 G HA3 0.570 4.503 3.960 -0.045 0.000 0.301 188 G C -0.540 174.309 174.900 -0.086 0.000 1.347 188 G CA -0.237 44.880 45.100 0.027 0.000 0.971 188 G HN 0.973 nan 8.290 nan 0.000 0.488 189 C N -0.552 118.722 119.300 -0.044 0.000 2.536 189 C HA 0.728 5.161 4.460 -0.045 0.000 0.385 189 C C -0.000 175.003 174.990 0.021 0.000 2.253 189 C CA -0.998 57.932 59.018 -0.146 0.000 1.823 189 C CB 0.275 27.944 27.740 -0.118 0.000 2.000 189 C HN 0.566 nan 8.230 nan 0.000 0.444 190 Y N 1.277 121.526 120.300 -0.085 0.000 2.764 190 Y HA 0.593 5.116 4.550 -0.046 0.000 0.350 190 Y C 0.958 176.807 175.900 -0.085 0.000 0.982 190 Y CA 0.067 58.113 58.100 -0.090 0.000 1.431 190 Y CB 0.060 38.477 38.460 -0.071 0.000 1.326 190 Y HN 1.225 nan 8.280 nan 0.000 0.550 191 G N -1.121 107.706 108.800 0.045 0.000 2.335 191 G HA2 0.053 3.986 3.960 -0.045 0.000 0.291 191 G HA3 0.053 3.986 3.960 -0.045 0.000 0.291 191 G C -1.675 173.227 174.900 0.003 0.000 1.261 191 G CA -0.960 44.142 45.100 0.004 0.000 0.871 191 G HN -0.101 nan 8.290 nan 0.000 0.491 192 D N 0.485 120.916 120.400 0.051 0.000 2.302 192 D HA 0.559 5.172 4.640 -0.045 0.000 0.248 192 D C 0.418 176.783 176.300 0.108 0.000 1.094 192 D CA 1.150 55.213 54.000 0.106 0.000 0.897 192 D CB 1.512 42.384 40.800 0.119 0.000 1.200 192 D HN 0.889 nan 8.370 nan 0.000 0.429 193 G N -0.452 108.434 108.800 0.143 0.000 2.601 193 G HA2 0.621 4.554 3.960 -0.045 0.000 0.291 193 G HA3 0.621 4.554 3.960 -0.045 0.000 0.291 193 G C -0.907 174.054 174.900 0.102 0.000 1.456 193 G CA -0.356 44.849 45.100 0.176 0.000 0.804 193 G HN 0.626 nan 8.290 nan 0.000 0.499 194 G N -1.574 107.253 108.800 0.044 0.000 2.619 194 G HA2 1.028 4.961 3.960 -0.045 0.000 0.305 194 G HA3 1.028 4.961 3.960 -0.045 0.000 0.305 194 G C -1.129 173.632 174.900 -0.231 0.000 1.330 194 G CA 0.333 45.247 45.100 -0.310 0.000 0.789 194 G HN 2.108 nan 8.290 nan 0.000 0.487 195 A N -1.141 121.481 122.820 -0.330 0.000 2.601 195 A HA 0.797 5.089 4.320 -0.045 0.000 0.291 195 A C -1.727 175.688 177.584 -0.280 0.000 1.075 195 A CA -0.524 51.356 52.037 -0.262 0.000 0.671 195 A CB 0.994 19.850 19.000 -0.240 0.000 1.277 195 A HN 0.968 nan 8.150 nan 0.000 0.417 196 I N 0.170 120.501 120.570 -0.398 0.000 2.608 196 I HA 0.630 4.773 4.170 -0.045 0.000 0.295 196 I C -1.468 174.389 176.117 -0.433 0.000 1.049 196 I CA -0.354 60.805 61.300 -0.236 0.000 1.063 196 I CB 2.035 39.967 38.000 -0.114 0.000 1.248 196 I HN 0.557 nan 8.210 nan 0.000 0.424 197 F N 2.683 122.684 119.950 0.085 0.000 2.565 197 F HA 0.720 5.220 4.527 -0.045 0.000 0.313 197 F C 0.194 176.055 175.800 0.101 0.000 1.091 197 F CA -0.632 57.438 58.000 0.116 0.000 0.915 197 F CB 2.397 41.476 39.000 0.131 0.000 1.208 197 F HN 0.272 nan 8.300 nan 0.000 0.453 198 T N 0.520 115.264 114.554 0.318 0.000 2.802 198 T HA 0.279 4.602 4.350 -0.045 0.000 0.311 198 T C -0.378 174.506 174.700 0.307 0.000 1.405 198 T CA -0.646 61.602 62.100 0.247 0.000 1.016 198 T CB 1.283 70.256 68.868 0.175 0.000 1.352 198 T HN 0.564 nan 8.240 nan 0.000 0.498 199 N N 1.290 120.126 118.700 0.225 0.000 2.254 199 N HA 0.095 4.808 4.740 -0.045 0.000 0.190 199 N C -0.315 175.374 175.510 0.299 0.000 1.107 199 N CA -0.019 53.163 53.050 0.220 0.000 0.869 199 N CB 0.351 38.900 38.487 0.103 0.000 0.983 199 N HN 0.599 nan 8.380 nan 0.000 0.487 200 D N 1.804 122.342 120.400 0.231 0.000 2.336 200 D HA 0.014 4.626 4.640 -0.045 0.000 0.249 200 D C 0.406 176.749 176.300 0.071 0.000 1.213 200 D CA -0.079 54.005 54.000 0.140 0.000 0.870 200 D CB 0.947 41.794 40.800 0.077 0.000 1.076 200 D HN 0.055 nan 8.370 nan 0.000 0.483 201 D N 3.309 123.759 120.400 0.083 0.000 2.092 201 D HA -0.219 4.394 4.640 -0.045 0.000 0.193 201 D C 1.374 177.566 176.300 -0.181 0.000 0.994 201 D CA 1.096 55.029 54.000 -0.112 0.000 0.828 201 D CB 0.220 41.042 40.800 0.037 0.000 0.963 201 D HN 0.641 nan 8.370 nan 0.000 0.450 202 E N 0.124 120.281 120.200 -0.072 0.000 2.051 202 E HA -0.167 4.156 4.350 -0.045 0.000 0.192 202 E C 2.195 178.749 176.600 -0.075 0.000 0.991 202 E CA 0.414 56.777 56.400 -0.063 0.000 0.799 202 E CB -0.040 29.646 29.700 -0.023 0.000 0.748 202 E HN 0.021 nan 8.360 nan 0.000 0.449 203 L N 0.567 121.755 121.223 -0.058 0.000 2.046 203 L HA -0.092 4.221 4.340 -0.045 0.000 0.208 203 L C 2.189 179.008 176.870 -0.085 0.000 1.077 203 L CA 2.069 56.882 54.840 -0.046 0.000 0.747 203 L CB -0.689 41.364 42.059 -0.009 0.000 0.896 203 L HN 0.171 nan 8.230 nan 0.000 0.432 204 A N -1.657 121.066 122.820 -0.161 0.000 1.908 204 A HA -0.227 4.066 4.320 -0.045 0.000 0.218 204 A C 2.272 179.730 177.584 -0.210 0.000 1.181 204 A CA 2.372 54.266 52.037 -0.240 0.000 0.627 204 A CB -1.225 17.416 19.000 -0.598 0.000 0.818 204 A HN 0.497 nan 8.150 nan 0.000 0.445 205 T N 0.328 114.753 114.554 -0.214 0.000 2.684 205 T HA -0.076 4.247 4.350 -0.045 0.000 0.267 205 T C 2.233 176.886 174.700 -0.080 0.000 1.036 205 T CA 1.835 63.855 62.100 -0.134 0.000 1.148 205 T CB -0.514 68.289 68.868 -0.108 0.000 0.863 205 T HN 0.621 nan 8.240 nan 0.000 0.436 206 A N 0.944 123.724 122.820 -0.067 0.000 1.902 206 A HA -0.019 4.274 4.320 -0.045 0.000 0.217 206 A C 2.307 179.869 177.584 -0.038 0.000 1.181 206 A CA 1.248 53.261 52.037 -0.041 0.000 0.623 206 A CB -0.815 18.165 19.000 -0.032 0.000 0.818 206 A HN 0.517 nan 8.150 nan 0.000 0.443 207 I N -0.979 119.563 120.570 -0.047 0.000 2.163 207 I HA -0.287 3.856 4.170 -0.045 0.000 0.243 207 I C 2.737 178.829 176.117 -0.043 0.000 1.085 207 I CA 1.876 63.151 61.300 -0.042 0.000 1.347 207 I CB -0.286 37.687 38.000 -0.044 0.000 1.044 207 I HN 0.379 nan 8.210 nan 0.000 0.408 208 R N 0.728 121.197 120.500 -0.051 0.000 2.081 208 R HA -0.213 4.100 4.340 -0.045 0.000 0.235 208 R C 2.311 178.597 176.300 -0.024 0.000 1.131 208 R CA 1.591 57.667 56.100 -0.040 0.000 0.960 208 R CB -0.121 30.153 30.300 -0.044 0.000 0.856 208 R HN 0.423 nan 8.270 nan 0.000 0.436 209 Q N 0.217 120.004 119.800 -0.021 0.000 2.030 209 Q HA -0.184 4.129 4.340 -0.045 0.000 0.204 209 Q C 2.233 178.237 176.000 0.007 0.000 0.986 209 Q CA 2.036 57.839 55.803 -0.001 0.000 0.843 209 Q CB -0.190 28.546 28.738 -0.002 0.000 0.904 209 Q HN 0.420 nan 8.270 nan 0.000 0.420 210 I N 0.675 121.241 120.570 -0.007 0.000 2.208 210 I HA -0.284 3.859 4.170 -0.045 0.000 0.245 210 I C 2.202 178.299 176.117 -0.033 0.000 1.097 210 I CA 1.050 62.343 61.300 -0.011 0.000 1.363 210 I CB -0.373 37.616 38.000 -0.018 0.000 1.051 210 I HN 0.167 nan 8.210 nan 0.000 0.413 211 A N 0.187 122.982 122.820 -0.041 0.000 2.209 211 A HA -0.016 4.277 4.320 -0.045 0.000 0.212 211 A C 1.223 178.756 177.584 -0.085 0.000 1.158 211 A CA 0.781 52.780 52.037 -0.065 0.000 0.742 211 A CB -0.177 18.792 19.000 -0.051 0.000 0.790 211 A HN 0.254 nan 8.150 nan 0.000 0.472 212 R N -0.117 120.358 120.500 -0.041 0.000 2.989 212 R HA 0.198 4.511 4.340 -0.045 0.000 0.340 212 R C -0.745 175.638 176.300 0.138 0.000 1.205 212 R CA -0.556 55.551 56.100 0.013 0.000 1.235 212 R CB -0.678 29.653 30.300 0.053 0.000 1.394 212 R HN 0.541 nan 8.270 nan 0.000 0.598 213 H N 0.089 119.211 119.070 0.087 0.000 2.861 213 H HA -0.194 4.335 4.556 -0.045 0.000 0.289 213 H C 0.947 176.393 175.328 0.197 0.000 1.176 213 H CA 1.176 57.300 56.048 0.128 0.000 1.146 213 H CB -1.260 28.619 29.762 0.196 0.000 1.330 213 H HN 0.793 nan 8.280 nan 0.000 0.379 214 G N 0.547 109.453 108.800 0.177 0.000 2.225 214 G HA2 -0.342 3.591 3.960 -0.045 0.000 0.267 214 G HA3 -0.342 3.591 3.960 -0.045 0.000 0.267 214 G C 0.147 175.113 174.900 0.110 0.000 1.024 214 G CA 0.763 45.937 45.100 0.123 0.000 0.784 214 G HN 0.606 nan 8.290 nan 0.000 0.507 215 Q N -0.131 119.734 119.800 0.108 0.000 2.267 215 Q HA 0.408 4.721 4.340 -0.045 0.000 0.255 215 Q C 1.027 177.030 176.000 0.005 0.000 0.923 215 Q CA 0.066 55.872 55.803 0.005 0.000 0.925 215 Q CB 0.839 29.581 28.738 0.007 0.000 1.195 215 Q HN 0.466 nan 8.270 nan 0.000 0.417 216 D N 2.096 122.499 120.400 0.006 0.000 2.367 216 D HA -0.003 4.610 4.640 -0.045 0.000 0.207 216 D C 0.054 176.375 176.300 0.035 0.000 1.034 216 D CA 0.285 54.306 54.000 0.035 0.000 0.861 216 D CB 0.453 41.292 40.800 0.064 0.000 0.943 216 D HN 0.509 nan 8.370 nan 0.000 0.515 217 R N -1.402 119.117 120.500 0.032 0.000 2.733 217 R HA 0.405 4.718 4.340 -0.045 0.000 0.272 217 R C -0.744 175.540 176.300 -0.027 0.000 1.029 217 R CA -1.091 55.010 56.100 0.001 0.000 0.888 217 R CB 1.121 31.421 30.300 -0.000 0.000 1.251 217 R HN -0.148 nan 8.270 nan 0.000 0.464 218 R N 1.177 121.640 120.500 -0.063 0.000 2.504 218 R HA -0.074 4.239 4.340 -0.045 0.000 0.291 218 R C -0.550 175.726 176.300 -0.040 0.000 0.974 218 R CA 0.887 56.909 56.100 -0.130 0.000 1.077 218 R CB -0.089 30.055 30.300 -0.259 0.000 0.926 218 R HN 0.855 nan 8.270 nan 0.000 0.407 219 Y N 0.057 120.271 120.300 -0.144 0.000 4.604 219 Y HA -0.367 4.155 4.550 -0.045 0.000 0.230 219 Y C -0.021 175.761 175.900 -0.197 0.000 1.066 219 Y CA 0.628 58.646 58.100 -0.135 0.000 1.990 219 Y CB -1.406 37.062 38.460 0.013 0.000 1.619 219 Y HN 0.711 nan 8.280 nan 0.000 0.649 220 H N 1.252 120.146 119.070 -0.292 0.000 2.685 220 H HA 0.249 4.778 4.556 -0.045 0.000 0.307 220 H C -0.473 174.652 175.328 -0.339 0.000 1.017 220 H CA -0.559 55.350 56.048 -0.232 0.000 1.237 220 H CB 0.500 30.208 29.762 -0.089 0.000 1.409 220 H HN 0.193 nan 8.280 nan 0.000 0.488 221 H N 7.694 126.634 119.070 -0.217 0.000 2.685 221 H HA 0.068 4.597 4.556 -0.045 0.000 0.286 221 H C 1.484 176.657 175.328 -0.259 0.000 1.102 221 H CA -0.187 55.770 56.048 -0.152 0.000 1.254 221 H CB 0.978 30.707 29.762 -0.055 0.000 1.397 221 H HN 0.706 nan 8.280 nan 0.000 0.473 222 I N -0.514 119.949 120.570 -0.178 0.000 3.427 222 I HA 0.206 4.349 4.170 -0.045 0.000 0.288 222 I C 0.266 176.355 176.117 -0.047 0.000 1.249 222 I CA 0.385 61.594 61.300 -0.153 0.000 1.421 222 I CB 0.374 38.299 38.000 -0.125 0.000 1.086 222 I HN 0.036 nan 8.210 nan 0.000 0.448 223 R N 0.475 120.971 120.500 -0.006 0.000 2.808 223 R HA 0.575 4.888 4.340 -0.045 0.000 0.272 223 R C -1.007 175.308 176.300 0.026 0.000 0.995 223 R CA -1.036 55.068 56.100 0.006 0.000 0.917 223 R CB 2.677 32.981 30.300 0.007 0.000 1.217 223 R HN -0.117 nan 8.270 nan 0.000 0.471 224 V N 1.976 121.898 119.914 0.014 0.000 2.540 224 V HA 0.199 4.292 4.120 -0.045 0.000 0.297 224 V C 0.827 176.933 176.094 0.020 0.000 1.024 224 V CA 0.824 63.132 62.300 0.014 0.000 1.105 224 V CB 0.636 32.460 31.823 0.001 0.000 0.938 224 V HN 0.969 nan 8.190 nan 0.000 0.482 225 G N 3.567 112.388 108.800 0.035 0.000 3.211 225 G HA2 0.846 4.779 3.960 -0.045 0.000 0.262 225 G HA3 0.846 4.779 3.960 -0.045 0.000 0.262 225 G C -0.816 174.076 174.900 -0.013 0.000 1.352 225 G CA -0.010 45.103 45.100 0.022 0.000 1.004 225 G HN 1.106 nan 8.290 nan 0.000 0.559 226 V N -2.741 117.117 119.914 -0.094 0.000 3.182 226 V HA 0.729 4.821 4.120 -0.045 0.000 0.308 226 V C -1.148 174.691 176.094 -0.425 0.000 1.240 226 V CA -1.355 60.849 62.300 -0.161 0.000 1.063 226 V CB 2.009 33.775 31.823 -0.095 0.000 1.076 226 V HN 0.626 nan 8.190 nan 0.000 0.446 227 N N 1.613 120.073 118.700 -0.399 0.000 2.558 227 N HA 0.443 5.156 4.740 -0.045 0.000 0.233 227 N C -0.869 174.545 175.510 -0.160 0.000 1.038 227 N CA 0.335 53.141 53.050 -0.406 0.000 0.934 227 N CB 0.950 39.325 38.487 -0.186 0.000 1.175 227 N HN 0.879 nan 8.380 nan 0.000 0.512 228 S N 3.831 119.451 115.700 -0.134 0.000 2.389 228 S HA 0.460 4.902 4.470 -0.045 0.000 0.201 228 S C -0.746 173.831 174.600 -0.039 0.000 1.422 228 S CA -0.691 57.471 58.200 -0.063 0.000 1.216 228 S CB 0.005 63.170 63.200 -0.058 0.000 1.130 228 S HN 0.519 nan 8.310 nan 0.000 0.465 229 R N 1.632 122.124 120.500 -0.014 0.000 2.711 229 R HA 0.526 4.839 4.340 -0.045 0.000 0.284 229 R C -1.111 175.203 176.300 0.024 0.000 0.968 229 R CA -0.994 55.110 56.100 0.006 0.000 0.924 229 R CB 1.571 31.883 30.300 0.020 0.000 1.162 229 R HN 0.425 nan 8.270 nan 0.000 0.465 230 L N 2.604 123.845 121.223 0.030 0.000 2.313 230 L HA 0.170 4.483 4.340 -0.045 0.000 0.282 230 L C -0.683 176.209 176.870 0.037 0.000 1.092 230 L CA -0.040 54.826 54.840 0.043 0.000 0.831 230 L CB 0.540 42.629 42.059 0.050 0.000 1.159 230 L HN 0.446 nan 8.230 nan 0.000 0.442 231 D N 3.337 123.763 120.400 0.043 0.000 2.455 231 D HA 0.010 4.622 4.640 -0.045 0.000 0.241 231 D C 1.292 177.622 176.300 0.049 0.000 1.138 231 D CA 0.283 54.317 54.000 0.057 0.000 0.877 231 D CB 1.160 41.997 40.800 0.061 0.000 1.187 231 D HN 0.678 nan 8.370 nan 0.000 0.451 232 T N 1.791 116.388 114.554 0.072 0.000 2.685 232 T HA -0.231 4.092 4.350 -0.045 0.000 0.268 232 T C 1.896 176.624 174.700 0.047 0.000 1.034 232 T CA 0.727 62.865 62.100 0.064 0.000 1.149 232 T CB -0.136 68.796 68.868 0.106 0.000 0.860 232 T HN 0.267 nan 8.240 nan 0.000 0.449 233 L N 0.986 122.252 121.223 0.071 0.000 2.042 233 L HA -0.111 4.202 4.340 -0.045 0.000 0.210 233 L C 2.477 179.344 176.870 -0.005 0.000 1.076 233 L CA 1.704 56.571 54.840 0.045 0.000 0.749 233 L CB -0.583 41.522 42.059 0.078 0.000 0.893 233 L HN 0.110 nan 8.230 nan 0.000 0.432 234 Q N -0.487 119.307 119.800 -0.010 0.000 2.167 234 Q HA -0.062 4.251 4.340 -0.045 0.000 0.202 234 Q C 2.336 178.259 176.000 -0.129 0.000 0.970 234 Q CA 1.483 57.248 55.803 -0.063 0.000 0.855 234 Q CB -0.663 28.056 28.738 -0.031 0.000 0.911 234 Q HN 0.658 nan 8.270 nan 0.000 0.438 235 A N 1.136 123.897 122.820 -0.099 0.000 1.902 235 A HA -0.060 4.233 4.320 -0.045 0.000 0.217 235 A C 2.327 179.834 177.584 -0.128 0.000 1.181 235 A CA 1.825 53.782 52.037 -0.132 0.000 0.623 235 A CB -0.609 18.346 19.000 -0.075 0.000 0.818 235 A HN 0.351 nan 8.150 nan 0.000 0.443 236 A N -0.204 122.567 122.820 -0.082 0.000 1.930 236 A HA -0.036 4.257 4.320 -0.045 0.000 0.217 236 A C 2.084 179.598 177.584 -0.116 0.000 1.175 236 A CA 1.461 53.454 52.037 -0.074 0.000 0.627 236 A CB -0.553 18.423 19.000 -0.041 0.000 0.815 236 A HN 0.493 nan 8.150 nan 0.000 0.443 237 I N -0.592 119.887 120.570 -0.153 0.000 2.315 237 I HA -0.213 3.930 4.170 -0.045 0.000 0.248 237 I C 2.250 178.188 176.117 -0.298 0.000 1.117 237 I CA 0.882 62.037 61.300 -0.242 0.000 1.404 237 I CB -0.234 37.575 38.000 -0.318 0.000 1.071 237 I HN 0.257 nan 8.210 nan 0.000 0.419 238 L N 0.045 121.084 121.223 -0.308 0.000 2.131 238 L HA -0.204 4.109 4.340 -0.045 0.000 0.210 238 L C 2.447 179.153 176.870 -0.273 0.000 1.092 238 L CA 1.110 55.731 54.840 -0.365 0.000 0.759 238 L CB -0.380 41.371 42.059 -0.512 0.000 0.903 238 L HN 0.251 nan 8.230 nan 0.000 0.435 239 L N -0.123 120.983 121.223 -0.195 0.000 2.012 239 L HA -0.161 4.152 4.340 -0.045 0.000 0.210 239 L C -0.213 176.601 176.870 -0.095 0.000 1.073 239 L CA 1.476 56.239 54.840 -0.128 0.000 0.748 239 L CB -1.795 40.215 42.059 -0.082 0.000 0.891 239 L HN 0.249 nan 8.230 nan 0.000 0.431 240 P HA -0.137 nan 4.420 nan 0.000 0.221 240 P C 1.228 178.498 177.300 -0.051 0.000 1.150 240 P CA 1.339 64.405 63.100 -0.057 0.000 0.800 240 P CB 0.052 31.716 31.700 -0.060 0.000 0.787 241 K N -0.569 119.765 120.400 -0.110 0.000 2.057 241 K HA -0.099 4.193 4.320 -0.045 0.000 0.206 241 K C 2.096 178.664 176.600 -0.053 0.000 1.050 241 K CA 0.836 57.065 56.287 -0.097 0.000 0.935 241 K CB -0.787 31.591 32.500 -0.205 0.000 0.715 241 K HN 0.020 nan 8.250 nan 0.000 0.439 242 L N 1.912 123.067 121.223 -0.113 0.000 2.083 242 L HA -0.166 4.146 4.340 -0.045 0.000 0.209 242 L C 2.148 179.069 176.870 0.084 0.000 1.083 242 L CA 1.760 56.562 54.840 -0.062 0.000 0.752 242 L CB -0.395 41.585 42.059 -0.133 0.000 0.899 242 L HN 0.199 nan 8.230 nan 0.000 0.433 243 E N -0.083 120.150 120.200 0.056 0.000 2.130 243 E HA -0.243 4.080 4.350 -0.045 0.000 0.196 243 E C 1.841 178.514 176.600 0.123 0.000 0.998 243 E CA 1.854 58.306 56.400 0.086 0.000 0.806 243 E CB -0.245 29.484 29.700 0.049 0.000 0.738 243 E HN 0.762 nan 8.360 nan 0.000 0.459 244 I N -2.514 118.139 120.570 0.139 0.000 3.904 244 I HA 0.162 4.305 4.170 -0.045 0.000 0.333 244 I C 1.549 177.809 176.117 0.237 0.000 1.361 244 I CA -0.328 61.071 61.300 0.166 0.000 1.116 244 I CB -0.218 37.874 38.000 0.155 0.000 1.028 244 I HN -0.009 nan 8.210 nan 0.000 0.398 245 F N 2.457 122.456 119.950 0.083 0.000 2.146 245 F HA -0.163 4.337 4.527 -0.046 0.000 0.298 245 F C 2.449 178.340 175.800 0.151 0.000 1.096 245 F CA 1.492 59.550 58.000 0.097 0.000 1.275 245 F CB 0.397 39.415 39.000 0.030 0.000 1.008 245 F HN 0.149 nan 8.300 nan 0.000 0.480 246 E N 0.877 121.134 120.200 0.096 0.000 2.110 246 E HA -0.263 4.060 4.350 -0.045 0.000 0.193 246 E C 2.049 178.621 176.600 -0.046 0.000 0.988 246 E CA 1.597 57.987 56.400 -0.016 0.000 0.804 246 E CB -0.336 29.413 29.700 0.082 0.000 0.745 246 E HN 0.587 nan 8.360 nan 0.000 0.458 247 E N 0.223 120.436 120.200 0.022 0.000 2.077 247 E HA -0.234 4.089 4.350 -0.045 0.000 0.193 247 E C 1.767 178.360 176.600 -0.012 0.000 0.989 247 E CA 1.241 57.653 56.400 0.019 0.000 0.800 247 E CB -0.044 29.694 29.700 0.062 0.000 0.746 247 E HN 0.375 nan 8.360 nan 0.000 0.452 248 E N 0.248 120.453 120.200 0.008 0.000 2.153 248 E HA -0.168 4.155 4.350 -0.045 0.000 0.194 248 E C 2.181 178.733 176.600 -0.079 0.000 0.988 248 E CA 0.936 57.321 56.400 -0.025 0.000 0.811 248 E CB -0.052 29.723 29.700 0.126 0.000 0.746 248 E HN 0.405 nan 8.360 nan 0.000 0.466 249 I N 0.976 121.439 120.570 -0.178 0.000 2.252 249 I HA -0.252 3.891 4.170 -0.045 0.000 0.245 249 I C 2.522 178.598 176.117 -0.068 0.000 1.102 249 I CA 0.890 62.090 61.300 -0.168 0.000 1.385 249 I CB -0.260 37.566 38.000 -0.290 0.000 1.064 249 I HN 0.080 nan 8.210 nan 0.000 0.414 250 A N 0.878 123.657 122.820 -0.069 0.000 1.898 250 A HA -0.117 4.176 4.320 -0.045 0.000 0.216 250 A C 2.292 179.848 177.584 -0.046 0.000 1.181 250 A CA 1.153 53.165 52.037 -0.042 0.000 0.620 250 A CB -0.768 18.210 19.000 -0.036 0.000 0.819 250 A HN 0.352 nan 8.150 nan 0.000 0.442 251 L N -0.982 120.199 121.223 -0.071 0.000 2.079 251 L HA -0.223 4.089 4.340 -0.045 0.000 0.210 251 L C 2.854 179.659 176.870 -0.109 0.000 1.081 251 L CA 1.562 56.338 54.840 -0.107 0.000 0.752 251 L CB -0.426 41.522 42.059 -0.186 0.000 0.896 251 L HN 0.364 nan 8.230 nan 0.000 0.433 252 R N -0.743 119.716 120.500 -0.069 0.000 2.115 252 R HA -0.145 4.167 4.340 -0.045 0.000 0.230 252 R C 2.366 178.648 176.300 -0.030 0.000 1.111 252 R CA 0.888 56.970 56.100 -0.029 0.000 0.976 252 R CB -0.160 30.194 30.300 0.090 0.000 0.870 252 R HN 0.381 nan 8.270 nan 0.000 0.445 253 Q N 0.696 120.508 119.800 0.020 0.000 2.124 253 Q HA -0.149 4.164 4.340 -0.045 0.000 0.202 253 Q C 1.777 177.752 176.000 -0.042 0.000 0.977 253 Q CA 1.414 57.241 55.803 0.040 0.000 0.850 253 Q CB -0.112 28.659 28.738 0.054 0.000 0.901 253 Q HN 0.277 nan 8.270 nan 0.000 0.429 254 K N 0.023 120.384 120.400 -0.065 0.000 2.057 254 K HA -0.058 4.235 4.320 -0.045 0.000 0.206 254 K C 2.150 178.670 176.600 -0.133 0.000 1.050 254 K CA 0.787 57.024 56.287 -0.083 0.000 0.935 254 K CB 0.115 32.569 32.500 -0.078 0.000 0.715 254 K HN -0.043 nan 8.250 nan 0.000 0.439 255 V N 1.125 120.934 119.914 -0.175 0.000 2.287 255 V HA -0.278 3.815 4.120 -0.045 0.000 0.248 255 V C 2.277 178.213 176.094 -0.264 0.000 1.053 255 V CA 2.109 64.258 62.300 -0.252 0.000 1.027 255 V CB -0.669 30.996 31.823 -0.263 0.000 0.646 255 V HN 0.413 nan 8.190 nan 0.000 0.447 256 A N -0.142 122.507 122.820 -0.286 0.000 1.933 256 A HA -0.097 4.196 4.320 -0.045 0.000 0.218 256 A C 2.395 179.923 177.584 -0.094 0.000 1.175 256 A CA 2.029 53.875 52.037 -0.319 0.000 0.628 256 A CB -0.687 17.765 19.000 -0.912 0.000 0.814 256 A HN 0.580 nan 8.150 nan 0.000 0.444 257 A N -0.335 122.436 122.820 -0.083 0.000 1.930 257 A HA -0.095 4.197 4.320 -0.045 0.000 0.217 257 A C 1.947 179.506 177.584 -0.042 0.000 1.175 257 A CA 1.953 53.976 52.037 -0.025 0.000 0.627 257 A CB -0.418 18.568 19.000 -0.023 0.000 0.815 257 A HN 0.572 nan 8.150 nan 0.000 0.443 258 E N -1.131 119.003 120.200 -0.109 0.000 2.077 258 E HA -0.195 4.128 4.350 -0.045 0.000 0.193 258 E C 1.658 178.175 176.600 -0.138 0.000 0.989 258 E CA 1.441 57.753 56.400 -0.145 0.000 0.800 258 E CB -0.435 29.130 29.700 -0.225 0.000 0.746 258 E HN 0.627 nan 8.360 nan 0.000 0.452 259 Y N 1.178 121.332 120.300 -0.244 0.000 2.145 259 Y HA -0.175 4.350 4.550 -0.041 0.000 0.286 259 Y C 2.038 177.884 175.900 -0.091 0.000 1.145 259 Y CA 1.701 59.624 58.100 -0.295 0.000 1.148 259 Y CB -0.427 37.565 38.460 -0.780 0.000 0.981 259 Y HN 0.142 nan 8.280 nan 0.000 0.507 260 D N -0.353 120.152 120.400 0.174 0.000 2.106 260 D HA -0.194 4.419 4.640 -0.045 0.000 0.191 260 D C 2.252 178.618 176.300 0.110 0.000 0.997 260 D CA 1.313 55.424 54.000 0.185 0.000 0.834 260 D CB -0.693 40.199 40.800 0.152 0.000 0.956 260 D HN 0.254 nan 8.370 nan 0.000 0.448 261 L N 0.702 121.961 121.223 0.060 0.000 2.017 261 L HA -0.125 4.188 4.340 -0.045 0.000 0.208 261 L C 2.158 179.050 176.870 0.036 0.000 1.073 261 L CA 1.713 56.574 54.840 0.035 0.000 0.745 261 L CB -0.642 41.421 42.059 0.007 0.000 0.894 261 L HN -0.140 nan 8.230 nan 0.000 0.432 262 S N -0.561 115.158 115.700 0.031 0.000 2.383 262 S HA -0.069 4.374 4.470 -0.045 0.000 0.227 262 S C 1.910 176.546 174.600 0.059 0.000 1.026 262 S CA 1.496 59.712 58.200 0.027 0.000 0.981 262 S CB -0.368 62.830 63.200 -0.003 0.000 0.818 262 S HN 0.446 nan 8.310 nan 0.000 0.472 263 L N 0.985 122.267 121.223 0.098 0.000 2.072 263 L HA -0.028 4.285 4.340 -0.045 0.000 0.205 263 L C 2.325 179.245 176.870 0.083 0.000 1.079 263 L CA 1.090 55.994 54.840 0.107 0.000 0.752 263 L CB -0.399 41.752 42.059 0.154 0.000 0.906 263 L HN 0.202 nan 8.230 nan 0.000 0.436 264 K N -0.108 120.340 120.400 0.081 0.000 2.209 264 K HA -0.186 4.107 4.320 -0.045 0.000 0.204 264 K C 2.102 178.730 176.600 0.047 0.000 1.048 264 K CA 1.082 57.407 56.287 0.063 0.000 0.940 264 K CB -0.086 32.450 32.500 0.061 0.000 0.729 264 K HN 0.381 nan 8.250 nan 0.000 0.451 265 Q N 0.234 120.059 119.800 0.041 0.000 2.226 265 Q HA -0.103 4.210 4.340 -0.045 0.000 0.204 265 Q C 1.659 177.677 176.000 0.029 0.000 0.975 265 Q CA 1.380 57.201 55.803 0.029 0.000 0.866 265 Q CB 0.143 28.894 28.738 0.022 0.000 0.915 265 Q HN 0.284 nan 8.270 nan 0.000 0.440 266 V N -4.248 115.687 119.914 0.036 0.000 3.271 266 V HA 0.499 4.592 4.120 -0.045 0.000 0.327 266 V C 0.822 176.938 176.094 0.036 0.000 1.389 266 V CA 0.341 62.661 62.300 0.033 0.000 1.156 266 V CB -0.076 31.768 31.823 0.034 0.000 1.103 266 V HN 0.319 nan 8.190 nan 0.000 0.453 267 G N 1.134 109.958 108.800 0.039 0.000 2.147 267 G HA2 -0.244 3.689 3.960 -0.045 0.000 0.244 267 G HA3 -0.244 3.689 3.960 -0.045 0.000 0.244 267 G C -0.119 174.807 174.900 0.044 0.000 1.005 267 G CA 0.466 45.589 45.100 0.038 0.000 0.713 267 G HN 0.646 nan 8.290 nan 0.000 0.515 268 I N 1.399 122.002 120.570 0.055 0.000 2.331 268 I HA 0.491 4.634 4.170 -0.045 0.000 0.292 268 I C 1.329 177.490 176.117 0.072 0.000 0.998 268 I CA -0.364 60.973 61.300 0.061 0.000 1.267 268 I CB 1.462 39.503 38.000 0.069 0.000 1.386 268 I HN 0.140 nan 8.210 nan 0.000 0.476 269 G N 4.000 112.840 108.800 0.066 0.000 2.441 269 G HA2 0.382 4.315 3.960 -0.045 0.000 0.243 269 G HA3 0.382 4.315 3.960 -0.045 0.000 0.243 269 G C 0.116 175.066 174.900 0.083 0.000 1.281 269 G CA -0.237 44.907 45.100 0.073 0.000 0.854 269 G HN 0.641 nan 8.290 nan 0.000 0.560 270 T N 0.369 114.979 114.554 0.093 0.000 2.944 270 T HA 0.626 4.948 4.350 -0.045 0.000 0.284 270 T C -2.647 172.075 174.700 0.036 0.000 1.010 270 T CA -1.731 60.417 62.100 0.081 0.000 1.025 270 T CB 1.789 70.742 68.868 0.141 0.000 1.079 270 T HN 0.259 nan 8.240 nan 0.000 0.516 271 P HA 0.198 nan 4.420 nan 0.000 0.267 271 P C -0.885 176.479 177.300 0.106 0.000 1.209 271 P CA -0.395 62.695 63.100 -0.016 0.000 0.763 271 P CB -0.076 31.494 31.700 -0.217 0.000 0.816 272 F N 5.132 125.100 119.950 0.029 0.000 2.506 272 F HA 0.218 4.730 4.527 -0.025 0.000 0.371 272 F C -0.233 175.583 175.800 0.025 0.000 1.078 272 F CA -0.017 57.994 58.000 0.018 0.000 1.195 272 F CB 0.155 39.142 39.000 -0.022 0.000 1.099 272 F HN 0.127 nan 8.300 nan 0.000 0.548 273 I N 6.184 126.434 120.570 -0.535 0.000 2.389 273 I HA 0.204 4.347 4.170 -0.045 0.000 0.288 273 I C 0.038 175.768 176.117 -0.646 0.000 0.999 273 I CA -0.926 60.142 61.300 -0.386 0.000 1.129 273 I CB 1.192 39.079 38.000 -0.187 0.000 1.288 273 I HN 0.526 nan 8.210 nan 0.000 0.444 274 E N 3.933 123.926 120.200 -0.344 0.000 2.467 274 E HA -0.019 4.303 4.350 -0.045 0.000 0.264 274 E C 1.277 177.783 176.600 -0.157 0.000 1.020 274 E CA 0.105 56.397 56.400 -0.180 0.000 0.945 274 E CB 1.635 31.377 29.700 0.069 0.000 0.942 274 E HN 0.546 nan 8.360 nan 0.000 0.449 275 V N 0.008 119.855 119.914 -0.110 0.000 3.078 275 V HA -0.182 3.911 4.120 -0.045 0.000 0.265 275 V C 1.200 177.253 176.094 -0.068 0.000 1.122 275 V CA 1.889 64.137 62.300 -0.088 0.000 1.141 275 V CB -0.887 30.903 31.823 -0.055 0.000 0.735 275 V HN 0.657 nan 8.190 nan 0.000 0.498 276 N N -0.660 118.002 118.700 -0.064 0.000 2.204 276 N HA 0.133 4.846 4.740 -0.045 0.000 0.219 276 N C -0.124 175.342 175.510 -0.073 0.000 1.151 276 N CA -0.386 52.611 53.050 -0.089 0.000 0.867 276 N CB 0.081 38.482 38.487 -0.143 0.000 1.043 276 N HN 0.399 nan 8.380 nan 0.000 0.516 277 N N 1.339 120.022 118.700 -0.029 0.000 2.399 277 N HA 0.412 5.125 4.740 -0.045 0.000 0.295 277 N C -1.021 174.476 175.510 -0.020 0.000 1.048 277 N CA -0.376 52.682 53.050 0.014 0.000 0.886 277 N CB 2.132 40.649 38.487 0.050 0.000 1.185 277 N HN 0.138 nan 8.380 nan 0.000 0.487 278 I N 0.798 121.362 120.570 -0.011 0.000 2.328 278 I HA 0.152 4.294 4.170 -0.045 0.000 0.287 278 I C 0.559 176.653 176.117 -0.038 0.000 1.012 278 I CA -0.454 60.833 61.300 -0.022 0.000 1.195 278 I CB 1.243 39.230 38.000 -0.022 0.000 1.350 278 I HN 0.290 nan 8.210 nan 0.000 0.464 279 S N 4.690 120.318 115.700 -0.120 0.000 2.562 279 S HA 0.233 4.675 4.470 -0.045 0.000 0.275 279 S C 1.004 175.525 174.600 -0.132 0.000 1.281 279 S CA -0.802 57.264 58.200 -0.223 0.000 1.045 279 S CB 1.374 64.218 63.200 -0.594 0.000 0.962 279 S HN 0.494 nan 8.310 nan 0.000 0.503 280 V N 2.772 122.679 119.914 -0.011 0.000 3.623 280 V HA 0.327 4.420 4.120 -0.045 0.000 0.271 280 V C -0.053 176.193 176.094 0.254 0.000 1.248 280 V CA -0.072 62.309 62.300 0.136 0.000 1.156 280 V CB -2.121 29.822 31.823 0.199 0.000 0.870 280 V HN 0.984 nan 8.190 nan 0.000 0.453 281 Y N 0.061 120.449 120.300 0.146 0.000 3.078 281 Y HA -0.288 4.233 4.550 -0.048 0.000 0.202 281 Y C 1.781 177.771 175.900 0.150 0.000 1.322 281 Y CA 0.235 58.424 58.100 0.148 0.000 1.118 281 Y CB -1.795 36.758 38.460 0.156 0.000 1.343 281 Y HN 0.412 nan 8.280 nan 0.000 0.499 282 A N -0.561 122.412 122.820 0.254 0.000 1.940 282 A HA -0.149 4.144 4.320 -0.045 0.000 0.219 282 A C 1.235 178.931 177.584 0.187 0.000 1.176 282 A CA 1.750 53.922 52.037 0.224 0.000 0.631 282 A CB 0.016 19.139 19.000 0.205 0.000 0.814 282 A HN 0.453 nan 8.150 nan 0.000 0.446 283 Q N -2.759 117.146 119.800 0.174 0.000 2.423 283 Q HA 0.436 4.749 4.340 -0.045 0.000 0.278 283 Q C -1.888 174.158 176.000 0.077 0.000 1.097 283 Q CA -0.562 55.279 55.803 0.063 0.000 0.809 283 Q CB 1.760 30.426 28.738 -0.119 0.000 1.391 283 Q HN 0.386 nan 8.270 nan 0.000 0.428 284 Y N 0.930 121.182 120.300 -0.080 0.000 2.478 284 Y HA 0.363 4.889 4.550 -0.040 0.000 0.329 284 Y C -0.869 174.901 175.900 -0.216 0.000 0.967 284 Y CA -0.101 57.940 58.100 -0.099 0.000 1.255 284 Y CB 1.069 39.370 38.460 -0.266 0.000 1.103 284 Y HN 0.352 nan 8.280 nan 0.000 0.497 285 T N 6.713 121.007 114.554 -0.433 0.000 2.786 285 T HA 0.525 4.847 4.350 -0.045 0.000 0.283 285 T C -0.310 174.256 174.700 -0.224 0.000 0.992 285 T CA -0.587 61.283 62.100 -0.383 0.000 0.954 285 T CB 0.544 68.932 68.868 -0.799 0.000 0.934 285 T HN 0.520 nan 8.240 nan 0.000 0.440 286 V N 1.896 121.748 119.914 -0.103 0.000 3.345 286 V HA 0.746 4.839 4.120 -0.045 0.000 0.308 286 V C -0.314 175.794 176.094 0.023 0.000 1.168 286 V CA -1.352 60.942 62.300 -0.011 0.000 1.024 286 V CB 1.386 33.225 31.823 0.026 0.000 1.211 286 V HN 0.715 nan 8.190 nan 0.000 0.461 287 R N 0.944 121.477 120.500 0.054 0.000 2.670 287 R HA 0.752 5.065 4.340 -0.045 0.000 0.289 287 R C -1.222 175.102 176.300 0.039 0.000 0.965 287 R CA -0.801 55.333 56.100 0.055 0.000 0.899 287 R CB 1.904 32.251 30.300 0.078 0.000 1.173 287 R HN 0.654 nan 8.270 nan 0.000 0.456 288 M N 1.910 121.529 119.600 0.031 0.000 2.386 288 M HA 0.294 4.746 4.480 -0.045 0.000 0.293 288 M C -1.055 175.258 176.300 0.022 0.000 1.120 288 M CA -0.905 54.411 55.300 0.026 0.000 0.909 288 M CB 2.182 34.795 32.600 0.022 0.000 1.661 288 M HN 0.467 nan 8.290 nan 0.000 0.452 289 D N 2.438 122.850 120.400 0.020 0.000 2.357 289 D HA 0.163 4.776 4.640 -0.045 0.000 0.242 289 D C 0.305 176.614 176.300 0.015 0.000 1.153 289 D CA 0.360 54.370 54.000 0.016 0.000 0.918 289 D CB 0.554 41.363 40.800 0.014 0.000 1.181 289 D HN 0.542 nan 8.370 nan 0.000 0.435 290 N N 0.890 119.597 118.700 0.013 0.000 2.707 290 N HA -0.273 4.440 4.740 -0.045 0.000 0.253 290 N C 1.064 176.580 175.510 0.010 0.000 0.998 290 N CA 0.419 53.475 53.050 0.011 0.000 0.751 290 N CB -0.785 37.708 38.487 0.011 0.000 0.920 290 N HN 0.536 nan 8.380 nan 0.000 0.539 291 R N 0.930 121.437 120.500 0.010 0.000 2.105 291 R HA -0.169 4.143 4.340 -0.045 0.000 0.239 291 R C 1.883 178.184 176.300 0.002 0.000 1.135 291 R CA 1.898 58.003 56.100 0.007 0.000 0.967 291 R CB -0.010 30.294 30.300 0.006 0.000 0.861 291 R HN 0.481 nan 8.270 nan 0.000 0.442 292 E N -0.191 120.010 120.200 0.001 0.000 2.077 292 E HA -0.159 4.164 4.350 -0.045 0.000 0.193 292 E C 1.757 178.357 176.600 0.000 0.000 0.989 292 E CA 1.882 58.281 56.400 -0.002 0.000 0.800 292 E CB 0.069 29.768 29.700 -0.001 0.000 0.746 292 E HN 0.329 nan 8.360 nan 0.000 0.452 293 S N -0.173 115.530 115.700 0.004 0.000 2.368 293 S HA -0.158 4.285 4.470 -0.045 0.000 0.225 293 S C 2.063 176.669 174.600 0.009 0.000 1.030 293 S CA 1.221 59.425 58.200 0.007 0.000 0.999 293 S CB -0.261 62.944 63.200 0.008 0.000 0.844 293 S HN 0.133 nan 8.310 nan 0.000 0.459 294 V N 2.195 122.115 119.914 0.011 0.000 2.343 294 V HA -0.230 3.863 4.120 -0.045 0.000 0.247 294 V C 2.583 178.686 176.094 0.015 0.000 1.051 294 V CA 1.674 63.983 62.300 0.015 0.000 1.036 294 V CB -0.826 31.008 31.823 0.018 0.000 0.654 294 V HN 0.497 nan 8.190 nan 0.000 0.451 295 Q N -0.107 119.697 119.800 0.007 0.000 2.061 295 Q HA -0.224 4.089 4.340 -0.045 0.000 0.204 295 Q C 2.471 178.475 176.000 0.006 0.000 0.984 295 Q CA 1.901 57.705 55.803 0.003 0.000 0.846 295 Q CB -0.466 28.263 28.738 -0.015 0.000 0.902 295 Q HN 0.673 nan 8.270 nan 0.000 0.421 296 A N 0.749 123.571 122.820 0.004 0.000 1.908 296 A HA -0.198 4.095 4.320 -0.045 0.000 0.218 296 A C 2.313 179.904 177.584 0.012 0.000 1.181 296 A CA 1.872 53.912 52.037 0.006 0.000 0.627 296 A CB -0.540 18.463 19.000 0.004 0.000 0.818 296 A HN 0.280 nan 8.150 nan 0.000 0.445 297 S N -0.402 115.307 115.700 0.014 0.000 2.368 297 S HA -0.091 4.351 4.470 -0.045 0.000 0.224 297 S C 1.759 176.373 174.600 0.023 0.000 1.029 297 S CA 1.384 59.594 58.200 0.018 0.000 0.988 297 S CB -0.367 62.843 63.200 0.018 0.000 0.838 297 S HN 0.353 nan 8.310 nan 0.000 0.462 298 L N 1.891 123.131 121.223 0.028 0.000 2.046 298 L HA -0.020 4.293 4.340 -0.045 0.000 0.208 298 L C 2.342 179.235 176.870 0.039 0.000 1.077 298 L CA 1.635 56.498 54.840 0.038 0.000 0.747 298 L CB -0.637 41.451 42.059 0.049 0.000 0.896 298 L HN 0.219 nan 8.230 nan 0.000 0.432 299 K N -0.496 119.922 120.400 0.031 0.000 2.063 299 K HA -0.208 4.084 4.320 -0.045 0.000 0.208 299 K C 2.007 178.622 176.600 0.026 0.000 1.048 299 K CA 1.468 57.772 56.287 0.028 0.000 0.928 299 K CB -0.159 32.351 32.500 0.016 0.000 0.713 299 K HN 0.300 nan 8.250 nan 0.000 0.442 300 A N 0.504 123.337 122.820 0.021 0.000 2.070 300 A HA -0.043 4.250 4.320 -0.045 0.000 0.220 300 A C 2.012 179.609 177.584 0.021 0.000 1.159 300 A CA 1.670 53.718 52.037 0.018 0.000 0.656 300 A CB -0.454 18.555 19.000 0.015 0.000 0.800 300 A HN 0.457 nan 8.150 nan 0.000 0.453 301 A N -1.871 120.964 122.820 0.026 0.000 2.307 301 A HA 0.447 4.740 4.320 -0.045 0.000 0.218 301 A C 1.601 179.204 177.584 0.031 0.000 1.228 301 A CA 1.001 53.054 52.037 0.026 0.000 0.857 301 A CB -0.822 18.195 19.000 0.028 0.000 0.897 301 A HN 1.819 nan 8.150 nan 0.000 0.495 302 G N -1.423 107.397 108.800 0.035 0.000 2.136 302 G HA2 -0.173 3.760 3.960 -0.045 0.000 0.242 302 G HA3 -0.173 3.760 3.960 -0.045 0.000 0.242 302 G C -0.008 174.927 174.900 0.058 0.000 0.989 302 G CA 0.157 45.282 45.100 0.041 0.000 0.682 302 G HN 0.859 nan 8.290 nan 0.000 0.522 303 V N 2.682 122.635 119.914 0.065 0.000 2.334 303 V HA 0.491 4.584 4.120 -0.045 0.000 0.281 303 V C -1.436 174.724 176.094 0.110 0.000 1.016 303 V CA -1.537 60.819 62.300 0.093 0.000 0.832 303 V CB 1.750 33.626 31.823 0.088 0.000 0.999 303 V HN 0.244 nan 8.190 nan 0.000 0.439 304 P HA 0.389 nan 4.420 nan 0.000 0.277 304 P C -0.352 177.085 177.300 0.228 0.000 1.240 304 P CA 0.078 63.272 63.100 0.156 0.000 0.798 304 P CB 1.393 33.214 31.700 0.201 0.000 0.979 305 T N -1.534 113.054 114.554 0.056 0.000 2.838 305 T HA 0.842 5.164 4.350 -0.045 0.000 0.292 305 T C -0.956 173.528 174.700 -0.360 0.000 1.113 305 T CA -0.924 61.191 62.100 0.025 0.000 1.008 305 T CB 1.626 70.518 68.868 0.040 0.000 1.259 305 T HN 0.553 nan 8.240 nan 0.000 0.520 306 A N 0.325 122.909 122.820 -0.394 0.000 2.556 306 A HA 0.773 5.066 4.320 -0.045 0.000 0.294 306 A C -1.248 176.049 177.584 -0.477 0.000 1.091 306 A CA -0.842 50.843 52.037 -0.587 0.000 0.704 306 A CB 1.890 20.330 19.000 -0.934 0.000 1.300 306 A HN 0.956 nan 8.150 nan 0.000 0.406 307 V N 3.370 122.967 119.914 -0.528 0.000 2.350 307 V HA 0.400 4.493 4.120 -0.045 0.000 0.285 307 V C -0.941 174.812 176.094 -0.569 0.000 1.014 307 V CA -0.474 61.586 62.300 -0.401 0.000 0.831 307 V CB 0.942 32.658 31.823 -0.178 0.000 1.000 307 V HN 0.825 nan 8.190 nan 0.000 0.433 308 H N 5.685 124.571 119.070 -0.307 0.000 2.697 308 H HA 0.524 5.052 4.556 -0.047 0.000 0.270 308 H C -1.390 173.459 175.328 -0.799 0.000 1.188 308 H CA -0.257 55.240 56.048 -0.920 0.000 1.322 308 H CB 0.720 29.931 29.762 -0.918 0.000 1.405 308 H HN 0.596 nan 8.280 nan 0.000 0.502 309 Y N 1.548 121.864 120.300 0.026 0.000 2.534 309 Y HA 0.214 4.736 4.550 -0.047 0.000 0.345 309 Y C -1.828 174.104 175.900 0.054 0.000 1.031 309 Y CA -2.237 55.854 58.100 -0.015 0.000 1.022 309 Y CB 2.097 40.471 38.460 -0.142 0.000 1.292 309 Y HN 0.233 nan 8.280 nan 0.000 0.459 310 P HA 0.080 nan 4.420 nan 0.000 0.227 310 P C -0.157 177.213 177.300 0.117 0.000 1.161 310 P CA 1.254 64.424 63.100 0.117 0.000 0.788 310 P CB 1.367 33.102 31.700 0.058 0.000 0.822 311 I N 2.109 122.740 120.570 0.102 0.000 2.447 311 I HA 0.332 4.475 4.170 -0.045 0.000 0.287 311 I C -2.441 173.689 176.117 0.021 0.000 1.023 311 I CA -2.892 58.440 61.300 0.054 0.000 1.083 311 I CB 2.571 40.578 38.000 0.012 0.000 1.245 311 I HN -0.211 nan 8.210 nan 0.000 0.434 312 P HA 0.236 nan 4.420 nan 0.000 0.276 312 P C 0.731 177.926 177.300 -0.175 0.000 1.261 312 P CA -0.450 62.632 63.100 -0.030 0.000 0.800 312 P CB 1.405 33.145 31.700 0.067 0.000 1.066 313 L N 0.448 121.488 121.223 -0.305 0.000 2.131 313 L HA -0.162 4.151 4.340 -0.045 0.000 0.210 313 L C 2.233 178.820 176.870 -0.471 0.000 1.092 313 L CA 1.508 56.122 54.840 -0.377 0.000 0.759 313 L CB -1.052 40.778 42.059 -0.382 0.000 0.903 313 L HN 0.501 nan 8.230 nan 0.000 0.435 314 N N 0.815 119.096 118.700 -0.699 0.000 2.519 314 N HA -0.212 4.501 4.740 -0.045 0.000 0.186 314 N C 1.162 176.577 175.510 -0.158 0.000 1.062 314 N CA 1.104 53.878 53.050 -0.460 0.000 0.910 314 N CB -0.142 38.111 38.487 -0.390 0.000 0.958 314 N HN 0.432 nan 8.380 nan 0.000 0.445 315 K N -0.437 119.882 120.400 -0.135 0.000 2.374 315 K HA 0.171 4.464 4.320 -0.045 0.000 0.202 315 K C -0.065 176.501 176.600 -0.057 0.000 1.040 315 K CA -0.281 55.967 56.287 -0.065 0.000 1.085 315 K CB 0.654 33.130 32.500 -0.040 0.000 0.873 315 K HN 0.090 nan 8.250 nan 0.000 0.539 316 Q N 1.139 120.890 119.800 -0.081 0.000 2.296 316 Q HA 0.079 4.392 4.340 -0.045 0.000 0.262 316 Q C -2.019 173.958 176.000 -0.039 0.000 0.981 316 Q CA -1.564 54.200 55.803 -0.066 0.000 0.905 316 Q CB 0.995 29.673 28.738 -0.099 0.000 1.186 316 Q HN -0.054 nan 8.270 nan 0.000 0.399 317 P HA -0.209 nan 4.420 nan 0.000 0.216 317 P C 0.920 178.212 177.300 -0.015 0.000 1.153 317 P CA 1.874 64.963 63.100 -0.018 0.000 0.858 317 P CB 0.230 31.920 31.700 -0.017 0.000 0.789 318 A N -0.616 122.189 122.820 -0.025 0.000 1.940 318 A HA -0.139 4.153 4.320 -0.045 0.000 0.219 318 A C 1.760 179.339 177.584 -0.008 0.000 1.176 318 A CA 2.481 54.504 52.037 -0.023 0.000 0.631 318 A CB -1.259 17.716 19.000 -0.041 0.000 0.814 318 A HN 0.249 nan 8.150 nan 0.000 0.446 319 V N -5.090 114.828 119.914 0.008 0.000 3.172 319 V HA 0.700 4.793 4.120 -0.045 0.000 0.343 319 V C 0.545 176.716 176.094 0.129 0.000 1.429 319 V CA -0.410 61.926 62.300 0.060 0.000 1.149 319 V CB -0.969 30.899 31.823 0.076 0.000 1.106 319 V HN 0.656 nan 8.190 nan 0.000 0.526 320 A N 0.711 123.571 122.820 0.066 0.000 2.466 320 A HA 0.508 4.801 4.320 -0.045 0.000 0.238 320 A C -0.022 177.637 177.584 0.125 0.000 1.074 320 A CA 0.766 52.842 52.037 0.065 0.000 0.774 320 A CB 0.297 19.308 19.000 0.018 0.000 1.015 320 A HN 0.580 nan 8.150 nan 0.000 0.498 321 D N 0.417 120.901 120.400 0.140 0.000 2.375 321 D HA 0.145 4.758 4.640 -0.045 0.000 0.241 321 D C 0.690 177.043 176.300 0.088 0.000 1.361 321 D CA -0.352 53.734 54.000 0.143 0.000 0.995 321 D CB 0.803 41.759 40.800 0.259 0.000 1.312 321 D HN 0.535 nan 8.370 nan 0.000 0.576 322 E N 2.709 122.939 120.200 0.049 0.000 2.418 322 E HA -0.114 4.209 4.350 -0.045 0.000 0.197 322 E C 0.819 177.439 176.600 0.033 0.000 1.026 322 E CA 0.470 56.889 56.400 0.031 0.000 0.862 322 E CB 0.164 29.875 29.700 0.018 0.000 0.799 322 E HN 0.460 nan 8.360 nan 0.000 0.518 323 K N 0.834 121.259 120.400 0.041 0.000 2.296 323 K HA 0.142 4.435 4.320 -0.045 0.000 0.200 323 K C 0.852 177.476 176.600 0.041 0.000 1.048 323 K CA 0.563 56.869 56.287 0.032 0.000 0.966 323 K CB 0.149 32.664 32.500 0.024 0.000 0.754 323 K HN 0.093 nan 8.250 nan 0.000 0.466 324 A N 2.310 125.172 122.820 0.069 0.000 2.450 324 A HA 0.104 4.396 4.320 -0.045 0.000 0.255 324 A C -0.273 177.339 177.584 0.046 0.000 1.096 324 A CA 0.003 52.090 52.037 0.082 0.000 0.778 324 A CB 0.259 19.360 19.000 0.167 0.000 1.031 324 A HN -0.063 nan 8.150 nan 0.000 0.494 325 K N 3.305 123.725 120.400 0.034 0.000 2.354 325 K HA 0.436 4.729 4.320 -0.045 0.000 0.257 325 K C -0.926 175.683 176.600 0.014 0.000 1.062 325 K CA 0.120 56.417 56.287 0.017 0.000 0.971 325 K CB 0.630 33.136 32.500 0.010 0.000 1.305 325 K HN 0.610 nan 8.250 nan 0.000 0.449 326 L N 4.693 125.921 121.223 0.008 0.000 2.678 326 L HA 0.234 4.547 4.340 -0.045 0.000 0.250 326 L C -1.443 175.423 176.870 -0.007 0.000 1.455 326 L CA -1.212 53.631 54.840 0.005 0.000 0.823 326 L CB 1.388 43.452 42.059 0.008 0.000 1.107 326 L HN 0.195 nan 8.230 nan 0.000 0.514 327 P HA -0.104 nan 4.420 nan 0.000 0.220 327 P C 1.552 178.830 177.300 -0.036 0.000 1.148 327 P CA 0.922 64.010 63.100 -0.021 0.000 0.803 327 P CB 0.616 32.302 31.700 -0.022 0.000 0.782 328 V N 0.829 120.713 119.914 -0.050 0.000 2.283 328 V HA -0.098 3.995 4.120 -0.045 0.000 0.243 328 V C 2.941 178.968 176.094 -0.111 0.000 1.039 328 V CA 2.473 64.722 62.300 -0.085 0.000 1.016 328 V CB -1.940 29.822 31.823 -0.102 0.000 0.650 328 V HN 0.144 nan 8.190 nan 0.000 0.449 329 G N -0.398 108.355 108.800 -0.079 0.000 2.432 329 G HA2 -0.232 3.700 3.960 -0.045 0.000 0.219 329 G HA3 -0.232 3.700 3.960 -0.045 0.000 0.219 329 G C 1.202 176.104 174.900 0.003 0.000 1.135 329 G CA 0.993 46.047 45.100 -0.077 0.000 0.767 329 G HN 0.494 nan 8.290 nan 0.000 0.550 330 D N 0.154 120.561 120.400 0.012 0.000 2.117 330 D HA -0.054 4.559 4.640 -0.045 0.000 0.198 330 D C 2.241 178.553 176.300 0.020 0.000 0.982 330 D CA 0.916 54.935 54.000 0.032 0.000 0.828 330 D CB -0.142 40.665 40.800 0.011 0.000 0.967 330 D HN 0.375 nan 8.370 nan 0.000 0.464 331 K N 0.604 120.995 120.400 -0.016 0.000 2.026 331 K HA -0.081 4.212 4.320 -0.045 0.000 0.208 331 K C 2.007 178.593 176.600 -0.023 0.000 1.048 331 K CA 1.265 57.541 56.287 -0.018 0.000 0.929 331 K CB -0.066 32.415 32.500 -0.032 0.000 0.713 331 K HN 0.021 nan 8.250 nan 0.000 0.439 332 A N 1.054 123.814 122.820 -0.099 0.000 1.940 332 A HA -0.135 4.157 4.320 -0.045 0.000 0.219 332 A C 2.307 179.888 177.584 -0.006 0.000 1.176 332 A CA 1.926 53.874 52.037 -0.149 0.000 0.631 332 A CB -0.833 17.847 19.000 -0.533 0.000 0.814 332 A HN 0.501 nan 8.150 nan 0.000 0.446 333 A N -0.391 122.509 122.820 0.132 0.000 2.019 333 A HA -0.074 4.219 4.320 -0.045 0.000 0.219 333 A C 2.321 180.006 177.584 0.168 0.000 1.164 333 A CA 2.285 54.527 52.037 0.341 0.000 0.644 333 A CB -1.170 18.028 19.000 0.330 0.000 0.805 333 A HN 0.819 nan 8.150 nan 0.000 0.449 334 T N -3.649 110.961 114.554 0.094 0.000 3.088 334 T HA 0.041 4.363 4.350 -0.045 0.000 0.259 334 T C 1.532 176.260 174.700 0.047 0.000 1.122 334 T CA 1.242 63.378 62.100 0.059 0.000 1.095 334 T CB -0.021 68.869 68.868 0.037 0.000 0.930 334 T HN 0.605 nan 8.240 nan 0.000 0.508 335 Q N 0.679 120.511 119.800 0.052 0.000 2.369 335 Q HA 0.291 4.603 4.340 -0.045 0.000 0.254 335 Q C 0.677 176.702 176.000 0.041 0.000 0.858 335 Q CA -0.064 55.765 55.803 0.042 0.000 0.961 335 Q CB 0.961 29.723 28.738 0.040 0.000 1.119 335 Q HN 0.597 nan 8.270 nan 0.000 0.538 336 V N 0.036 119.983 119.914 0.055 0.000 2.763 336 V HA 0.269 4.362 4.120 -0.045 0.000 0.306 336 V C -0.213 175.870 176.094 -0.018 0.000 1.059 336 V CA -0.032 62.278 62.300 0.017 0.000 1.138 336 V CB 0.615 32.456 31.823 0.030 0.000 0.940 336 V HN 0.216 nan 8.190 nan 0.000 0.489 337 M N 4.012 123.583 119.600 -0.049 0.000 2.322 337 M HA 0.526 4.978 4.480 -0.045 0.000 0.286 337 M C -0.930 175.342 176.300 -0.048 0.000 1.111 337 M CA -0.118 55.151 55.300 -0.052 0.000 0.941 337 M CB 2.309 34.899 32.600 -0.017 0.000 1.671 337 M HN 0.883 nan 8.290 nan 0.000 0.470 338 S N 4.474 120.170 115.700 -0.007 0.000 2.549 338 S HA 0.748 5.191 4.470 -0.045 0.000 0.297 338 S C -0.672 174.097 174.600 0.281 0.000 1.115 338 S CA -0.779 57.482 58.200 0.102 0.000 1.059 338 S CB 1.468 64.808 63.200 0.233 0.000 1.046 338 S HN 0.634 nan 8.310 nan 0.000 0.506 339 L N 2.077 123.396 121.223 0.161 0.000 2.332 339 L HA 0.518 4.831 4.340 -0.045 0.000 0.269 339 L C -2.478 174.314 176.870 -0.131 0.000 1.016 339 L CA -2.862 52.035 54.840 0.096 0.000 0.809 339 L CB 0.935 42.899 42.059 -0.159 0.000 1.280 339 L HN 0.313 nan 8.230 nan 0.000 0.447 340 P HA 0.034 nan 4.420 nan 0.000 0.261 340 P C -0.804 176.358 177.300 -0.230 0.000 1.173 340 P CA 0.311 63.223 63.100 -0.313 0.000 0.760 340 P CB 0.391 32.100 31.700 0.015 0.000 0.783 341 M N 4.508 123.915 119.600 -0.322 0.000 2.234 341 M HA 0.352 4.804 4.480 -0.045 0.000 0.267 341 M C -1.515 174.764 176.300 -0.035 0.000 1.022 341 M CA -0.015 55.190 55.300 -0.159 0.000 0.993 341 M CB 0.757 33.313 32.600 -0.073 0.000 1.836 341 M HN 0.574 nan 8.290 nan 0.000 0.479 342 H N 2.517 121.570 119.070 -0.027 0.000 2.987 342 H HA 0.448 4.977 4.556 -0.045 0.000 0.316 342 H C -3.055 172.229 175.328 -0.072 0.000 1.380 342 H CA -1.416 54.636 56.048 0.006 0.000 1.160 342 H CB 0.465 30.265 29.762 0.062 0.000 1.865 342 H HN 0.306 nan 8.280 nan 0.000 0.521 343 P HA -0.034 nan 4.420 nan 0.000 0.226 343 P C 0.283 177.277 177.300 -0.509 0.000 1.153 343 P CA 1.294 64.162 63.100 -0.386 0.000 0.777 343 P CB -0.109 31.184 31.700 -0.678 0.000 0.794 344 Y N -2.051 118.401 120.300 0.254 0.000 2.507 344 Y HA 0.269 4.792 4.550 -0.045 0.000 0.254 344 Y C 0.874 176.833 175.900 0.099 0.000 1.171 344 Y CA -1.038 57.177 58.100 0.191 0.000 1.238 344 Y CB -0.442 38.145 38.460 0.213 0.000 1.148 344 Y HN -0.144 nan 8.280 nan 0.000 0.525 345 L N 3.545 124.676 121.223 -0.153 0.000 2.477 345 L HA 0.117 4.430 4.340 -0.045 0.000 0.272 345 L C 0.253 177.017 176.870 -0.178 0.000 1.157 345 L CA -0.278 54.386 54.840 -0.293 0.000 0.889 345 L CB -0.034 41.631 42.059 -0.657 0.000 1.158 345 L HN 0.226 nan 8.230 nan 0.000 0.473 346 D N 1.961 122.301 120.400 -0.100 0.000 2.340 346 D HA 0.128 4.741 4.640 -0.045 0.000 0.251 346 D C 0.497 176.711 176.300 -0.143 0.000 1.080 346 D CA -0.373 53.575 54.000 -0.085 0.000 0.971 346 D CB 0.976 41.760 40.800 -0.028 0.000 1.137 346 D HN 0.533 nan 8.370 nan 0.000 0.475 347 T N 0.805 115.284 114.554 -0.124 0.000 2.720 347 T HA -0.149 4.174 4.350 -0.045 0.000 0.268 347 T C 1.953 176.576 174.700 -0.128 0.000 1.037 347 T CA 1.966 63.981 62.100 -0.142 0.000 1.144 347 T CB -0.434 68.373 68.868 -0.102 0.000 0.864 347 T HN 0.648 nan 8.240 nan 0.000 0.444 348 A N 1.385 124.153 122.820 -0.086 0.000 1.940 348 A HA -0.128 4.165 4.320 -0.045 0.000 0.219 348 A C 2.615 180.153 177.584 -0.076 0.000 1.176 348 A CA 2.045 54.042 52.037 -0.067 0.000 0.631 348 A CB -0.860 18.116 19.000 -0.040 0.000 0.814 348 A HN 0.456 nan 8.150 nan 0.000 0.446 349 S N -0.281 115.365 115.700 -0.090 0.000 2.368 349 S HA -0.074 4.368 4.470 -0.045 0.000 0.224 349 S C 1.787 176.297 174.600 -0.150 0.000 1.029 349 S CA 1.362 59.507 58.200 -0.091 0.000 0.988 349 S CB -0.463 62.690 63.200 -0.079 0.000 0.838 349 S HN 0.554 nan 8.310 nan 0.000 0.462 350 I N 1.532 121.946 120.570 -0.260 0.000 2.286 350 I HA -0.216 3.927 4.170 -0.045 0.000 0.248 350 I C 2.355 178.342 176.117 -0.216 0.000 1.115 350 I CA 1.168 62.228 61.300 -0.401 0.000 1.392 350 I CB -0.278 37.358 38.000 -0.608 0.000 1.065 350 I HN 0.217 nan 8.210 nan 0.000 0.418 351 K N 0.703 121.015 120.400 -0.147 0.000 2.097 351 K HA -0.107 4.186 4.320 -0.045 0.000 0.205 351 K C 2.112 178.686 176.600 -0.045 0.000 1.050 351 K CA 1.327 57.565 56.287 -0.081 0.000 0.938 351 K CB -0.161 32.300 32.500 -0.066 0.000 0.718 351 K HN 0.333 nan 8.250 nan 0.000 0.442 352 I N 1.092 121.636 120.570 -0.042 0.000 2.226 352 I HA -0.285 3.858 4.170 -0.045 0.000 0.245 352 I C 2.264 178.384 176.117 0.005 0.000 1.100 352 I CA 1.236 62.528 61.300 -0.014 0.000 1.374 352 I CB -0.261 37.733 38.000 -0.009 0.000 1.057 352 I HN 0.089 nan 8.210 nan 0.000 0.413 353 I N -0.009 120.564 120.570 0.005 0.000 2.179 353 I HA -0.333 3.809 4.170 -0.045 0.000 0.242 353 I C 2.613 178.772 176.117 0.071 0.000 1.088 353 I CA 1.291 62.625 61.300 0.057 0.000 1.357 353 I CB -0.424 37.640 38.000 0.108 0.000 1.051 353 I HN 0.343 nan 8.210 nan 0.000 0.409 354 C N 0.558 119.890 119.300 0.054 0.000 2.457 354 C HA -0.036 4.397 4.460 -0.045 0.000 0.278 354 C C 3.188 178.202 174.990 0.040 0.000 1.309 354 C CA 0.662 59.718 59.018 0.063 0.000 1.735 354 C CB -1.212 26.558 27.740 0.051 0.000 1.992 354 C HN 0.589 nan 8.230 nan 0.000 0.493 355 A N 0.805 123.638 122.820 0.022 0.000 1.940 355 A HA 0.005 4.298 4.320 -0.045 0.000 0.219 355 A C 2.364 179.963 177.584 0.025 0.000 1.176 355 A CA 2.105 54.153 52.037 0.019 0.000 0.631 355 A CB -0.872 18.134 19.000 0.009 0.000 0.814 355 A HN 0.580 nan 8.150 nan 0.000 0.446 356 A N -0.437 122.401 122.820 0.030 0.000 1.972 356 A HA -0.031 4.262 4.320 -0.045 0.000 0.219 356 A C 2.129 179.735 177.584 0.036 0.000 1.169 356 A CA 1.499 53.555 52.037 0.033 0.000 0.635 356 A CB -0.531 18.493 19.000 0.039 0.000 0.810 356 A HN 0.486 nan 8.150 nan 0.000 0.446 357 L N -0.522 120.727 121.223 0.044 0.000 2.156 357 L HA -0.050 4.262 4.340 -0.045 0.000 0.208 357 L C 1.445 178.336 176.870 0.036 0.000 1.095 357 L CA 0.633 55.499 54.840 0.043 0.000 0.770 357 L CB -0.765 41.328 42.059 0.055 0.000 0.914 357 L HN 0.246 nan 8.230 nan 0.000 0.439 358 T N 0.000 114.574 114.554 0.033 0.000 3.816 358 T HA 0.000 4.323 4.350 -0.045 0.000 0.228 358 T CA 0.000 62.116 62.100 0.027 0.000 1.349 358 T CB 0.000 68.882 68.868 0.023 0.000 0.612 358 T HN 0.000 nan 8.240 nan 0.000 0.658