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 1td9_1_D DATA FIRST_RESID -1 DATA SEQUENCE GGMADLFSTV QEKVAGKDVK IVFPEGLDER ILEAVSKLAG NKVLNPIVIG DATA SEQUENCE NENEIQAKAK ELNLTLGGVK IYDPHTYEGM EDLVQAFVER RKGKATEEQA DATA SEQUENCE RKALLDENYF GTMLVYKGLA DGLVSGAAHS TADTVRPALQ IIKTKEGVKK DATA SEQUENCE TSGVFIMARG EEQYVFADCA INIAPDSQDL AEIAIESANT AKMFDIEPRV DATA SEQUENCE AMLSFSTKGS AKSDETEKVA DAVKIAKEKA PELTLDGEFQ FDAAFVPSVA DATA SEQUENCE EKKAPDSEIK GDANVFVFPS LEAGNIGYKI AQRLGNFEAV GPILQGLNMP DATA SEQUENCE VNDLSRGCNA EDVYNLALIT AAQAL 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.889 174.900 -0.018 0.000 0.946 -1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 0 G N -1.071 107.710 108.800 -0.031 0.000 2.834 0 G HA2 0.338 4.298 3.960 0.000 0.000 0.204 0 G HA3 0.338 4.298 3.960 0.000 0.000 0.204 0 G C 1.446 176.293 174.900 -0.087 0.000 1.176 0 G CA 1.351 46.414 45.100 -0.061 0.000 0.818 0 G HN 0.676 nan 8.290 nan 0.000 0.638 1 M N 1.782 121.321 119.600 -0.102 0.000 2.447 1 M HA 0.473 4.953 4.480 0.000 0.000 0.264 1 M C 2.388 178.548 176.300 -0.234 0.000 1.095 1 M CA 1.224 56.396 55.300 -0.213 0.000 1.125 1 M CB -0.140 32.345 32.600 -0.192 0.000 1.389 1 M HN 0.219 nan 8.290 nan 0.000 0.459 2 A N 0.729 123.530 122.820 -0.032 0.000 1.902 2 A HA -0.185 4.135 4.320 0.000 0.000 0.217 2 A C 1.588 179.234 177.584 0.103 0.000 1.181 2 A CA 2.103 54.204 52.037 0.107 0.000 0.623 2 A CB -1.200 17.855 19.000 0.092 0.000 0.818 2 A HN 0.682 nan 8.150 nan 0.000 0.443 3 D N -0.590 119.831 120.400 0.035 0.000 2.347 3 D HA -0.020 4.620 4.640 0.000 0.000 0.215 3 D C 1.418 177.744 176.300 0.043 0.000 0.976 3 D CA 0.432 54.460 54.000 0.046 0.000 0.884 3 D CB -0.367 40.446 40.800 0.022 0.000 0.915 3 D HN 0.326 nan 8.370 nan 0.000 0.526 4 L N -0.880 120.332 121.223 -0.018 0.000 2.179 4 L HA 0.195 4.535 4.340 0.000 0.000 0.208 4 L C 1.715 178.622 176.870 0.061 0.000 1.096 4 L CA 1.296 56.123 54.840 -0.022 0.000 0.779 4 L CB -0.542 41.426 42.059 -0.151 0.000 0.922 4 L HN -0.008 nan 8.230 nan 0.000 0.443 5 F N -1.258 118.764 119.950 0.120 0.000 2.293 5 F HA -0.096 4.431 4.527 0.000 0.000 0.297 5 F C 2.336 178.183 175.800 0.078 0.000 1.089 5 F CA 0.666 58.734 58.000 0.113 0.000 1.377 5 F CB -0.040 39.032 39.000 0.121 0.000 1.051 5 F HN -0.008 nan 8.300 nan 0.000 0.511 6 S N -0.643 115.209 115.700 0.253 0.000 2.447 6 S HA -0.133 4.337 4.470 0.000 0.000 0.233 6 S C 1.879 176.543 174.600 0.106 0.000 1.006 6 S CA 1.498 59.791 58.200 0.154 0.000 0.957 6 S CB -0.393 62.873 63.200 0.110 0.000 0.773 6 S HN 0.332 nan 8.310 nan 0.000 0.507 7 T N 1.589 116.204 114.554 0.102 0.000 2.942 7 T HA 0.031 4.381 4.350 0.000 0.000 0.265 7 T C 1.915 176.633 174.700 0.029 0.000 1.062 7 T CA 0.771 62.905 62.100 0.058 0.000 1.139 7 T CB -0.187 68.715 68.868 0.056 0.000 0.883 7 T HN 0.213 nan 8.240 nan 0.000 0.468 8 V N 1.413 121.356 119.914 0.048 0.000 2.346 8 V HA -0.123 3.997 4.120 0.000 0.000 0.244 8 V C 2.620 178.718 176.094 0.007 0.000 1.037 8 V CA 1.496 63.787 62.300 -0.015 0.000 1.029 8 V CB -0.647 31.182 31.823 0.010 0.000 0.663 8 V HN 0.412 nan 8.190 nan 0.000 0.454 9 Q N -0.003 119.833 119.800 0.060 0.000 2.234 9 Q HA -0.297 4.043 4.340 0.000 0.000 0.206 9 Q C 2.120 178.135 176.000 0.025 0.000 0.980 9 Q CA 2.009 57.838 55.803 0.043 0.000 0.869 9 Q CB -0.017 28.779 28.738 0.097 0.000 0.912 9 Q HN 0.738 nan 8.270 nan 0.000 0.436 10 E N 0.966 121.183 120.200 0.028 0.000 2.017 10 E HA -0.216 4.134 4.350 0.000 0.000 0.193 10 E C 1.544 178.143 176.600 -0.002 0.000 0.997 10 E CA 2.090 58.500 56.400 0.016 0.000 0.804 10 E CB -0.067 29.644 29.700 0.018 0.000 0.757 10 E HN 0.326 nan 8.360 nan 0.000 0.448 11 K N -0.027 120.364 120.400 -0.015 0.000 2.063 11 K HA -0.114 4.206 4.320 0.000 0.000 0.208 11 K C 2.276 178.857 176.600 -0.031 0.000 1.048 11 K CA 1.561 57.832 56.287 -0.028 0.000 0.928 11 K CB -0.289 32.182 32.500 -0.048 0.000 0.713 11 K HN 0.058 nan 8.250 nan 0.000 0.442 12 V N 1.938 121.830 119.914 -0.036 0.000 2.239 12 V HA -0.090 4.030 4.120 0.000 0.000 0.242 12 V C 1.146 177.220 176.094 -0.033 0.000 1.038 12 V CA 0.954 63.228 62.300 -0.043 0.000 1.002 12 V CB -0.717 31.070 31.823 -0.060 0.000 0.641 12 V HN 0.382 nan 8.190 nan 0.000 0.449 13 A N 0.357 123.162 122.820 -0.025 0.000 2.600 13 A HA 0.294 4.614 4.320 0.000 0.000 0.244 13 A C 1.598 179.174 177.584 -0.013 0.000 1.016 13 A CA 1.015 53.043 52.037 -0.016 0.000 0.778 13 A CB -1.056 17.945 19.000 0.001 0.000 0.920 13 A HN 1.746 nan 8.150 nan 0.000 0.513 14 G N 1.920 110.711 108.800 -0.014 0.000 2.176 14 G HA2 -0.248 3.712 3.960 0.000 0.000 0.253 14 G HA3 -0.248 3.712 3.960 0.000 0.000 0.253 14 G C 0.623 175.514 174.900 -0.014 0.000 0.979 14 G CA 0.835 45.928 45.100 -0.011 0.000 0.641 14 G HN 0.829 nan 8.290 nan 0.000 0.530 15 K N 0.979 121.368 120.400 -0.019 0.000 2.387 15 K HA 0.290 4.610 4.320 0.000 0.000 0.198 15 K C 0.942 177.530 176.600 -0.020 0.000 1.022 15 K CA 0.274 56.550 56.287 -0.019 0.000 1.128 15 K CB 0.200 32.686 32.500 -0.024 0.000 0.853 15 K HN 0.361 nan 8.250 nan 0.000 0.523 16 D N 0.251 120.639 120.400 -0.020 0.000 2.723 16 D HA -0.158 4.482 4.640 0.000 0.000 0.236 16 D C -0.727 175.559 176.300 -0.023 0.000 1.138 16 D CA 0.524 54.512 54.000 -0.019 0.000 0.676 16 D CB -1.533 39.259 40.800 -0.014 0.000 1.069 16 D HN -0.044 nan 8.370 nan 0.000 0.430 17 V N 0.345 120.240 119.914 -0.030 0.000 2.555 17 V HA 0.056 4.176 4.120 0.000 0.000 0.286 17 V C 0.933 177.006 176.094 -0.034 0.000 1.044 17 V CA 0.205 62.483 62.300 -0.036 0.000 1.026 17 V CB 1.162 32.957 31.823 -0.047 0.000 0.981 17 V HN 0.015 nan 8.190 nan 0.000 0.480 18 K N 5.146 125.524 120.400 -0.036 0.000 2.240 18 K HA 0.668 4.988 4.320 0.000 0.000 0.271 18 K C -1.098 175.470 176.600 -0.054 0.000 1.018 18 K CA -0.270 55.997 56.287 -0.034 0.000 0.874 18 K CB 1.358 33.837 32.500 -0.035 0.000 1.098 18 K HN 0.429 nan 8.250 nan 0.000 0.458 19 I N 2.651 123.203 120.570 -0.031 0.000 2.465 19 I HA 0.208 4.378 4.170 0.000 0.000 0.291 19 I C -0.742 175.303 176.117 -0.120 0.000 1.014 19 I CA -0.822 60.397 61.300 -0.136 0.000 1.093 19 I CB 2.098 39.967 38.000 -0.219 0.000 1.267 19 I HN 0.279 nan 8.210 nan 0.000 0.431 20 V N 6.102 125.863 119.914 -0.255 0.000 2.509 20 V HA 0.367 4.487 4.120 0.000 0.000 0.284 20 V C -0.718 175.190 176.094 -0.310 0.000 1.047 20 V CA -0.427 61.782 62.300 -0.153 0.000 0.952 20 V CB 0.882 32.612 31.823 -0.155 0.000 0.988 20 V HN 0.387 nan 8.190 nan 0.000 0.469 21 F N 4.694 124.605 119.950 -0.066 0.000 2.552 21 F HA 0.418 4.945 4.527 -0.000 0.000 0.369 21 F C -1.777 174.021 175.800 -0.002 0.000 1.112 21 F CA -2.249 55.730 58.000 -0.035 0.000 1.129 21 F CB 1.435 40.415 39.000 -0.033 0.000 1.360 21 F HN 0.356 nan 8.300 nan 0.000 0.473 22 P HA -0.179 nan 4.420 nan 0.000 0.218 22 P C 0.082 177.483 177.300 0.168 0.000 1.146 22 P CA 1.390 64.560 63.100 0.117 0.000 0.813 22 P CB 0.187 31.910 31.700 0.038 0.000 0.778 23 E N -0.710 119.603 120.200 0.189 0.000 2.392 23 E HA 0.179 4.529 4.350 0.000 0.000 0.307 23 E C 1.657 178.333 176.600 0.127 0.000 1.505 23 E CA -0.211 56.294 56.400 0.175 0.000 1.716 23 E CB -0.838 28.965 29.700 0.173 0.000 1.450 23 E HN 0.139 nan 8.360 nan 0.000 0.484 24 G N 0.638 109.509 108.800 0.118 0.000 2.485 24 G HA2 -0.246 3.714 3.960 0.000 0.000 0.221 24 G HA3 -0.246 3.714 3.960 0.000 0.000 0.221 24 G C 1.161 176.090 174.900 0.048 0.000 1.115 24 G CA 0.462 45.608 45.100 0.078 0.000 0.751 24 G HN 0.310 nan 8.290 nan 0.000 0.567 25 L N 0.159 121.413 121.223 0.052 0.000 2.591 25 L HA 0.317 4.657 4.340 0.000 0.000 0.228 25 L C 0.404 177.288 176.870 0.022 0.000 1.133 25 L CA -0.355 54.505 54.840 0.033 0.000 0.880 25 L CB -0.059 42.020 42.059 0.034 0.000 1.033 25 L HN 0.088 nan 8.230 nan 0.000 0.450 26 D N -0.465 119.952 120.400 0.029 0.000 2.317 26 D HA 0.006 4.646 4.640 0.000 0.000 0.252 26 D C 1.437 177.743 176.300 0.010 0.000 1.174 26 D CA 0.080 54.093 54.000 0.022 0.000 0.866 26 D CB 0.886 41.709 40.800 0.038 0.000 1.127 26 D HN 0.315 nan 8.370 nan 0.000 0.467 27 E N 3.104 123.306 120.200 0.004 0.000 2.265 27 E HA -0.240 4.110 4.350 0.000 0.000 0.196 27 E C 1.414 178.010 176.600 -0.006 0.000 0.996 27 E CA 0.600 56.997 56.400 -0.005 0.000 0.832 27 E CB 0.092 29.790 29.700 -0.004 0.000 0.756 27 E HN 0.315 nan 8.360 nan 0.000 0.491 28 R N 0.697 121.201 120.500 0.006 0.000 2.075 28 R HA 0.017 4.357 4.340 0.000 0.000 0.232 28 R C 2.387 178.690 176.300 0.005 0.000 1.126 28 R CA 1.120 57.228 56.100 0.013 0.000 0.963 28 R CB -0.279 30.039 30.300 0.030 0.000 0.858 28 R HN 0.248 nan 8.270 nan 0.000 0.435 29 I N 0.358 120.932 120.570 0.006 0.000 2.286 29 I HA -0.200 3.970 4.170 0.000 0.000 0.245 29 I C 2.046 178.082 176.117 -0.134 0.000 1.104 29 I CA 1.262 62.540 61.300 -0.036 0.000 1.397 29 I CB -0.699 37.320 38.000 0.031 0.000 1.072 29 I HN 0.180 nan 8.210 nan 0.000 0.417 30 L N 0.325 121.499 121.223 -0.082 0.000 2.046 30 L HA -0.204 4.136 4.340 0.000 0.000 0.208 30 L C 2.493 179.309 176.870 -0.090 0.000 1.077 30 L CA 1.428 56.212 54.840 -0.093 0.000 0.747 30 L CB -0.559 41.470 42.059 -0.050 0.000 0.896 30 L HN 0.261 nan 8.230 nan 0.000 0.432 31 E N 0.112 120.277 120.200 -0.058 0.000 2.077 31 E HA -0.207 4.143 4.350 0.000 0.000 0.193 31 E C 2.296 178.873 176.600 -0.038 0.000 0.989 31 E CA 1.163 57.539 56.400 -0.041 0.000 0.800 31 E CB -0.131 29.555 29.700 -0.024 0.000 0.746 31 E HN 0.490 nan 8.360 nan 0.000 0.452 32 A N 0.760 123.553 122.820 -0.045 0.000 1.898 32 A HA -0.119 4.201 4.320 0.000 0.000 0.216 32 A C 2.453 179.968 177.584 -0.115 0.000 1.181 32 A CA 0.979 53.014 52.037 -0.003 0.000 0.620 32 A CB -0.576 18.426 19.000 0.003 0.000 0.819 32 A HN 0.125 nan 8.150 nan 0.000 0.442 33 V N -0.488 119.253 119.914 -0.289 0.000 2.307 33 V HA -0.199 3.921 4.120 0.000 0.000 0.245 33 V C 2.867 178.846 176.094 -0.192 0.000 1.045 33 V CA 2.329 64.393 62.300 -0.394 0.000 1.024 33 V CB -0.441 31.066 31.823 -0.527 0.000 0.651 33 V HN 0.696 nan 8.190 nan 0.000 0.449 34 S N -0.508 115.114 115.700 -0.130 0.000 2.365 34 S HA -0.335 4.135 4.470 0.000 0.000 0.225 34 S C 2.157 176.733 174.600 -0.039 0.000 1.039 34 S CA 2.531 60.687 58.200 -0.074 0.000 1.033 34 S CB -0.344 62.824 63.200 -0.055 0.000 0.887 34 S HN 0.605 nan 8.310 nan 0.000 0.447 35 K N 0.123 120.517 120.400 -0.009 0.000 2.062 35 K HA 0.068 4.388 4.320 0.000 0.000 0.205 35 K C 2.281 178.934 176.600 0.087 0.000 1.051 35 K CA 1.124 57.437 56.287 0.044 0.000 0.941 35 K CB -0.295 32.246 32.500 0.068 0.000 0.719 35 K HN 0.415 nan 8.250 nan 0.000 0.440 36 L N 0.608 121.868 121.223 0.062 0.000 2.042 36 L HA -0.212 4.128 4.340 0.000 0.000 0.210 36 L C 2.559 179.411 176.870 -0.029 0.000 1.076 36 L CA 1.445 56.277 54.840 -0.014 0.000 0.749 36 L CB -0.430 41.531 42.059 -0.164 0.000 0.893 36 L HN 0.327 nan 8.230 nan 0.000 0.432 37 A N -0.237 122.556 122.820 -0.045 0.000 1.897 37 A HA -0.051 4.269 4.320 0.000 0.000 0.215 37 A C 2.390 179.964 177.584 -0.016 0.000 1.181 37 A CA 1.323 53.336 52.037 -0.040 0.000 0.620 37 A CB -1.185 17.782 19.000 -0.054 0.000 0.821 37 A HN 0.427 nan 8.150 nan 0.000 0.443 38 G N 0.519 109.314 108.800 -0.008 0.000 2.469 38 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 38 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 38 G C 1.110 176.016 174.900 0.011 0.000 1.150 38 G CA 1.191 46.291 45.100 0.001 0.000 0.763 38 G HN 0.572 nan 8.290 nan 0.000 0.561 39 N N 0.535 119.252 118.700 0.029 0.000 2.336 39 N HA 0.057 4.797 4.740 0.000 0.000 0.189 39 N C 0.283 175.806 175.510 0.022 0.000 1.113 39 N CA 0.201 53.272 53.050 0.035 0.000 0.858 39 N CB 0.219 38.749 38.487 0.071 0.000 0.970 39 N HN 0.377 nan 8.380 nan 0.000 0.471 40 K N -0.139 120.266 120.400 0.007 0.000 3.077 40 K HA -0.135 4.185 4.320 0.000 0.000 0.264 40 K C 0.511 177.107 176.600 -0.007 0.000 1.008 40 K CA 0.015 56.300 56.287 -0.004 0.000 0.740 40 K CB -1.837 30.661 32.500 -0.002 0.000 1.273 40 K HN 0.001 nan 8.250 nan 0.000 0.477 41 V N -0.775 119.130 119.914 -0.014 0.000 2.379 41 V HA -0.066 4.054 4.120 0.000 0.000 0.243 41 V C 0.972 177.036 176.094 -0.049 0.000 1.035 41 V CA 1.855 64.137 62.300 -0.030 0.000 1.035 41 V CB -0.384 31.405 31.823 -0.057 0.000 0.673 41 V HN 0.466 nan 8.190 nan 0.000 0.457 42 L N -3.010 118.178 121.223 -0.058 0.000 2.491 42 L HA 0.648 4.988 4.340 0.000 0.000 0.254 42 L C -1.120 175.729 176.870 -0.035 0.000 1.048 42 L CA -0.898 53.913 54.840 -0.048 0.000 0.855 42 L CB 1.228 43.251 42.059 -0.059 0.000 1.466 42 L HN -0.202 nan 8.230 nan 0.000 0.409 43 N N 1.696 120.382 118.700 -0.023 0.000 2.558 43 N HA 0.373 5.113 4.740 0.000 0.000 0.233 43 N C -2.605 172.903 175.510 -0.003 0.000 1.038 43 N CA -1.151 51.886 53.050 -0.022 0.000 0.934 43 N CB 0.858 39.330 38.487 -0.024 0.000 1.175 43 N HN 0.572 nan 8.380 nan 0.000 0.512 44 P HA 0.246 nan 4.420 nan 0.000 0.275 44 P C -0.404 176.891 177.300 -0.008 0.000 1.227 44 P CA -0.224 62.905 63.100 0.050 0.000 0.781 44 P CB 1.335 32.955 31.700 -0.133 0.000 0.906 45 I N 3.079 123.685 120.570 0.061 0.000 2.433 45 I HA 0.382 4.552 4.170 0.000 0.000 0.292 45 I C 0.224 176.362 176.117 0.034 0.000 1.001 45 I CA -1.033 60.209 61.300 -0.097 0.000 1.119 45 I CB 1.850 39.721 38.000 -0.214 0.000 1.289 45 I HN 0.094 nan 8.210 nan 0.000 0.438 46 V N 6.694 126.585 119.914 -0.039 0.000 2.604 46 V HA 0.484 4.604 4.120 0.000 0.000 0.305 46 V C -0.381 175.757 176.094 0.073 0.000 1.043 46 V CA -0.590 61.736 62.300 0.043 0.000 0.888 46 V CB 2.718 34.535 31.823 -0.010 0.000 0.995 46 V HN 0.418 nan 8.190 nan 0.000 0.429 47 I N 4.050 124.702 120.570 0.137 0.000 2.437 47 I HA 0.938 5.108 4.170 0.000 0.000 0.298 47 I C 0.617 176.833 176.117 0.165 0.000 0.984 47 I CA 0.434 61.859 61.300 0.208 0.000 1.214 47 I CB 1.303 39.466 38.000 0.271 0.000 1.365 47 I HN 0.870 nan 8.210 nan 0.000 0.469 48 G N 4.410 113.308 108.800 0.164 0.000 2.357 48 G HA2 -0.021 3.939 3.960 0.000 0.000 0.289 48 G HA3 -0.021 3.939 3.960 0.000 0.000 0.289 48 G C -1.214 173.755 174.900 0.114 0.000 1.302 48 G CA -1.132 44.041 45.100 0.121 0.000 0.936 48 G HN 0.660 nan 8.290 nan 0.000 0.513 49 N N -0.052 118.704 118.700 0.093 0.000 2.452 49 N HA 0.292 5.032 4.740 0.000 0.000 0.266 49 N C 1.244 176.794 175.510 0.068 0.000 1.175 49 N CA 0.734 53.831 53.050 0.079 0.000 0.945 49 N CB 1.313 39.833 38.487 0.055 0.000 1.063 49 N HN 0.719 nan 8.380 nan 0.000 0.472 50 E N 3.162 123.406 120.200 0.074 0.000 2.070 50 E HA -0.330 4.020 4.350 0.000 0.000 0.197 50 E C 0.799 177.424 176.600 0.041 0.000 1.004 50 E CA 1.643 58.080 56.400 0.062 0.000 0.805 50 E CB 0.050 29.792 29.700 0.071 0.000 0.744 50 E HN 0.651 nan 8.360 nan 0.000 0.451 51 N N 0.381 119.102 118.700 0.035 0.000 2.142 51 N HA -0.160 4.580 4.740 0.000 0.000 0.186 51 N C 1.614 177.136 175.510 0.020 0.000 1.023 51 N CA 1.204 54.268 53.050 0.023 0.000 0.852 51 N CB -0.267 38.231 38.487 0.018 0.000 0.998 51 N HN 0.303 nan 8.380 nan 0.000 0.424 52 E N 0.353 120.567 120.200 0.023 0.000 2.051 52 E HA -0.082 4.268 4.350 0.000 0.000 0.192 52 E C 1.921 178.533 176.600 0.020 0.000 0.991 52 E CA 0.766 57.178 56.400 0.020 0.000 0.799 52 E CB -0.041 29.674 29.700 0.024 0.000 0.748 52 E HN 0.280 nan 8.360 nan 0.000 0.449 53 I N 0.471 121.057 120.570 0.025 0.000 2.202 53 I HA -0.280 3.890 4.170 0.000 0.000 0.242 53 I C 2.611 178.734 176.117 0.010 0.000 1.091 53 I CA 1.024 62.336 61.300 0.020 0.000 1.368 53 I CB -0.142 37.873 38.000 0.026 0.000 1.058 53 I HN 0.148 nan 8.210 nan 0.000 0.410 54 Q N 0.692 120.499 119.800 0.013 0.000 2.077 54 Q HA -0.223 4.117 4.340 0.000 0.000 0.206 54 Q C 2.250 178.252 176.000 0.004 0.000 0.989 54 Q CA 2.479 58.286 55.803 0.007 0.000 0.853 54 Q CB -0.348 28.397 28.738 0.012 0.000 0.907 54 Q HN 0.559 nan 8.270 nan 0.000 0.418 55 A N -0.009 122.815 122.820 0.006 0.000 1.902 55 A HA -0.211 4.109 4.320 0.000 0.000 0.217 55 A C 1.989 179.574 177.584 0.002 0.000 1.181 55 A CA 1.857 53.897 52.037 0.004 0.000 0.623 55 A CB -0.522 18.481 19.000 0.005 0.000 0.818 55 A HN 0.233 nan 8.150 nan 0.000 0.443 56 K N 0.344 120.745 120.400 0.003 0.000 2.026 56 K HA -0.005 4.315 4.320 0.000 0.000 0.208 56 K C 2.020 178.618 176.600 -0.004 0.000 1.048 56 K CA 1.760 58.047 56.287 0.001 0.000 0.929 56 K CB -0.736 31.766 32.500 0.003 0.000 0.713 56 K HN 0.314 nan 8.250 nan 0.000 0.439 57 A N 1.103 123.919 122.820 -0.007 0.000 1.940 57 A HA -0.234 4.086 4.320 0.000 0.000 0.219 57 A C 2.155 179.733 177.584 -0.010 0.000 1.176 57 A CA 2.069 54.099 52.037 -0.013 0.000 0.631 57 A CB -0.607 18.383 19.000 -0.016 0.000 0.814 57 A HN 0.439 nan 8.150 nan 0.000 0.446 58 K N 0.387 120.783 120.400 -0.007 0.000 2.097 58 K HA -0.196 4.124 4.320 0.000 0.000 0.205 58 K C 1.881 178.478 176.600 -0.006 0.000 1.050 58 K CA 1.648 57.932 56.287 -0.006 0.000 0.938 58 K CB -0.207 32.291 32.500 -0.003 0.000 0.718 58 K HN 0.758 nan 8.250 nan 0.000 0.442 59 E N 0.382 120.580 120.200 -0.005 0.000 2.478 59 E HA -0.121 4.229 4.350 0.000 0.000 0.198 59 E C 1.258 177.854 176.600 -0.006 0.000 1.046 59 E CA 0.572 56.970 56.400 -0.004 0.000 0.870 59 E CB -0.039 29.659 29.700 -0.003 0.000 0.818 59 E HN 0.335 nan 8.360 nan 0.000 0.527 60 L N 0.522 121.740 121.223 -0.008 0.000 2.769 60 L HA 0.213 4.553 4.340 0.000 0.000 0.240 60 L C -0.077 176.786 176.870 -0.012 0.000 1.163 60 L CA -0.467 54.367 54.840 -0.010 0.000 0.962 60 L CB -0.203 41.849 42.059 -0.012 0.000 1.258 60 L HN 0.031 nan 8.230 nan 0.000 0.513 61 N N 1.226 119.920 118.700 -0.010 0.000 2.721 61 N HA -0.172 4.568 4.740 0.000 0.000 0.249 61 N C -0.628 174.874 175.510 -0.013 0.000 1.072 61 N CA 0.964 54.008 53.050 -0.010 0.000 0.710 61 N CB -1.227 37.254 38.487 -0.010 0.000 0.993 61 N HN 0.313 nan 8.380 nan 0.000 0.547 62 L N -1.085 120.129 121.223 -0.015 0.000 2.303 62 L HA 0.629 4.969 4.340 0.000 0.000 0.266 62 L C 0.775 177.635 176.870 -0.018 0.000 1.011 62 L CA -0.604 54.224 54.840 -0.019 0.000 0.818 62 L CB 2.069 44.113 42.059 -0.025 0.000 1.326 62 L HN -0.130 nan 8.230 nan 0.000 0.435 63 T N 0.992 115.534 114.554 -0.021 0.000 2.893 63 T HA 0.500 4.850 4.350 0.000 0.000 0.291 63 T C -0.111 174.574 174.700 -0.026 0.000 1.028 63 T CA -0.429 61.660 62.100 -0.019 0.000 0.995 63 T CB 1.468 70.327 68.868 -0.015 0.000 1.051 63 T HN 0.335 nan 8.240 nan 0.000 0.470 64 L N 3.038 124.246 121.223 -0.025 0.000 3.029 64 L HA 0.316 4.656 4.340 0.000 0.000 0.231 64 L C 1.910 178.761 176.870 -0.031 0.000 1.327 64 L CA -0.571 54.249 54.840 -0.035 0.000 1.166 64 L CB -0.612 41.428 42.059 -0.032 0.000 1.532 64 L HN 0.942 nan 8.230 nan 0.000 0.473 65 G N 1.046 109.830 108.800 -0.027 0.000 3.206 65 G HA2 -0.330 3.630 3.960 0.000 0.000 0.215 65 G HA3 -0.330 3.630 3.960 0.000 0.000 0.215 65 G C 1.091 175.976 174.900 -0.024 0.000 1.165 65 G CA 0.656 45.742 45.100 -0.022 0.000 0.754 65 G HN 0.564 nan 8.290 nan 0.000 0.999 66 G N -0.646 108.136 108.800 -0.029 0.000 3.452 66 G HA2 0.411 4.371 3.960 0.000 0.000 0.258 66 G HA3 0.411 4.371 3.960 0.000 0.000 0.258 66 G C -0.302 174.571 174.900 -0.045 0.000 1.305 66 G CA -0.035 45.047 45.100 -0.030 0.000 1.514 66 G HN 0.474 nan 8.290 nan 0.000 0.593 67 V N 0.306 120.189 119.914 -0.051 0.000 2.347 67 V HA 0.337 4.457 4.120 0.000 0.000 0.280 67 V C 0.258 176.311 176.094 -0.070 0.000 1.021 67 V CA -1.212 61.045 62.300 -0.072 0.000 0.847 67 V CB 1.507 33.279 31.823 -0.085 0.000 0.990 67 V HN 0.301 nan 8.190 nan 0.000 0.444 68 K N 4.610 124.946 120.400 -0.106 0.000 2.174 68 K HA 0.558 4.878 4.320 0.000 0.000 0.275 68 K C -1.042 175.451 176.600 -0.177 0.000 1.015 68 K CA -0.623 55.581 56.287 -0.139 0.000 0.933 68 K CB 0.869 33.233 32.500 -0.226 0.000 1.025 68 K HN 0.484 nan 8.250 nan 0.000 0.463 69 I N 5.030 125.554 120.570 -0.076 0.000 2.389 69 I HA 0.229 4.399 4.170 0.000 0.000 0.288 69 I C -0.762 175.483 176.117 0.213 0.000 0.999 69 I CA -0.509 60.801 61.300 0.017 0.000 1.129 69 I CB 0.872 38.914 38.000 0.068 0.000 1.288 69 I HN 0.635 nan 8.210 nan 0.000 0.444 70 Y N 3.536 123.928 120.300 0.154 0.000 2.352 70 Y HA 0.322 4.872 4.550 0.000 0.000 0.339 70 Y C 0.140 176.182 175.900 0.237 0.000 0.992 70 Y CA -1.022 57.226 58.100 0.246 0.000 1.100 70 Y CB 2.549 41.171 38.460 0.270 0.000 1.192 70 Y HN 0.442 nan 8.280 nan 0.000 0.458 71 D N 5.413 126.003 120.400 0.317 0.000 2.344 71 D HA 0.261 4.901 4.640 0.000 0.000 0.239 71 D C -2.197 174.011 176.300 -0.153 0.000 1.064 71 D CA -2.608 51.458 54.000 0.110 0.000 0.829 71 D CB 2.282 43.157 40.800 0.125 0.000 1.129 71 D HN 0.197 nan 8.370 nan 0.000 0.506 72 P HA -0.094 nan 4.420 nan 0.000 0.220 72 P C 0.128 177.089 177.300 -0.564 0.000 1.144 72 P CA 1.185 63.666 63.100 -1.031 0.000 0.800 72 P CB 0.107 31.189 31.700 -1.031 0.000 0.772 73 H N -3.216 115.739 119.070 -0.192 0.000 2.538 73 H HA 0.230 4.786 4.556 -0.000 0.000 0.286 73 H C 0.856 176.152 175.328 -0.055 0.000 1.035 73 H CA 0.714 56.701 56.048 -0.103 0.000 1.169 73 H CB 0.086 29.807 29.762 -0.069 0.000 1.417 73 H HN -0.005 nan 8.280 nan 0.000 0.567 74 T N -1.822 112.758 114.554 0.044 0.000 3.151 74 T HA -0.015 4.335 4.350 0.000 0.000 0.257 74 T C -0.063 174.666 174.700 0.048 0.000 0.872 74 T CA -0.471 61.663 62.100 0.056 0.000 0.873 74 T CB -0.127 68.791 68.868 0.083 0.000 1.272 74 T HN 0.278 nan 8.240 nan 0.000 0.543 75 Y N 3.604 123.862 120.300 -0.071 0.000 2.881 75 Y HA -0.092 4.458 4.550 0.000 0.000 0.335 75 Y C 1.740 177.613 175.900 -0.046 0.000 1.263 75 Y CA 0.202 58.268 58.100 -0.057 0.000 1.572 75 Y CB 0.601 39.072 38.460 0.019 0.000 1.237 75 Y HN 0.007 nan 8.280 nan 0.000 0.568 76 E N 3.905 123.728 120.200 -0.629 0.000 2.028 76 E HA -0.112 4.238 4.350 0.000 0.000 0.191 76 E C 1.903 178.232 176.600 -0.453 0.000 0.988 76 E CA 1.286 57.419 56.400 -0.445 0.000 0.799 76 E CB -0.386 29.087 29.700 -0.378 0.000 0.755 76 E HN 0.963 nan 8.360 nan 0.000 0.447 77 G N 0.893 109.196 108.800 -0.829 0.000 3.094 77 G HA2 -0.145 3.815 3.960 0.000 0.000 0.208 77 G HA3 -0.145 3.815 3.960 0.000 0.000 0.208 77 G C 1.270 176.234 174.900 0.107 0.000 1.189 77 G CA -0.074 44.859 45.100 -0.279 0.000 0.856 77 G HN 0.084 nan 8.290 nan 0.000 0.510 78 M N 1.007 120.693 119.600 0.144 0.000 2.065 78 M HA -0.106 4.374 4.480 0.000 0.000 0.259 78 M C 2.435 178.811 176.300 0.127 0.000 1.069 78 M CA 1.776 57.210 55.300 0.224 0.000 1.110 78 M CB -0.824 31.841 32.600 0.109 0.000 1.328 78 M HN 0.642 nan 8.290 nan 0.000 0.405 79 E N -0.434 119.804 120.200 0.063 0.000 2.070 79 E HA -0.269 4.081 4.350 0.000 0.000 0.197 79 E C 1.340 177.983 176.600 0.072 0.000 1.004 79 E CA 1.985 58.416 56.400 0.052 0.000 0.805 79 E CB -0.225 29.488 29.700 0.023 0.000 0.744 79 E HN 0.404 nan 8.360 nan 0.000 0.451 80 D N 0.511 120.953 120.400 0.070 0.000 2.178 80 D HA -0.096 4.544 4.640 0.000 0.000 0.201 80 D C 2.129 178.501 176.300 0.120 0.000 0.980 80 D CA 0.785 54.833 54.000 0.079 0.000 0.842 80 D CB -0.118 40.717 40.800 0.060 0.000 0.948 80 D HN 0.277 nan 8.370 nan 0.000 0.472 81 L N -0.093 121.225 121.223 0.158 0.000 2.044 81 L HA -0.110 4.230 4.340 0.000 0.000 0.205 81 L C 2.496 179.485 176.870 0.198 0.000 1.075 81 L CA 0.474 55.427 54.840 0.189 0.000 0.747 81 L CB -0.357 41.836 42.059 0.224 0.000 0.903 81 L HN -0.073 nan 8.230 nan 0.000 0.435 82 V N -0.248 119.763 119.914 0.161 0.000 2.278 82 V HA -0.365 3.755 4.120 0.000 0.000 0.251 82 V C 2.522 178.740 176.094 0.206 0.000 1.062 82 V CA 1.996 64.394 62.300 0.163 0.000 1.038 82 V CB -0.443 31.442 31.823 0.104 0.000 0.646 82 V HN 0.454 nan 8.190 nan 0.000 0.447 83 Q N -0.313 119.578 119.800 0.152 0.000 2.119 83 Q HA -0.039 4.301 4.340 0.000 0.000 0.201 83 Q C 2.165 178.253 176.000 0.147 0.000 0.972 83 Q CA 1.824 57.703 55.803 0.127 0.000 0.847 83 Q CB -0.605 28.185 28.738 0.086 0.000 0.903 83 Q HN 0.641 nan 8.270 nan 0.000 0.433 84 A N -0.702 122.225 122.820 0.179 0.000 1.969 84 A HA -0.135 4.185 4.320 0.000 0.000 0.218 84 A C 1.893 179.635 177.584 0.263 0.000 1.169 84 A CA 1.147 53.307 52.037 0.205 0.000 0.635 84 A CB -0.772 18.361 19.000 0.221 0.000 0.810 84 A HN 0.492 nan 8.150 nan 0.000 0.445 85 F N 1.036 121.057 119.950 0.118 0.000 2.084 85 F HA -0.158 4.369 4.527 -0.000 0.000 0.296 85 F C 2.438 178.274 175.800 0.061 0.000 1.111 85 F CA 2.095 60.149 58.000 0.090 0.000 1.224 85 F CB -0.564 38.491 39.000 0.091 0.000 0.991 85 F HN 0.134 nan 8.300 nan 0.000 0.471 86 V N -0.963 118.989 119.914 0.063 0.000 2.392 86 V HA -0.276 3.844 4.120 0.000 0.000 0.249 86 V C 2.006 178.046 176.094 -0.091 0.000 1.059 86 V CA 2.412 64.667 62.300 -0.074 0.000 1.051 86 V CB -1.036 30.809 31.823 0.036 0.000 0.658 86 V HN 0.507 nan 8.190 nan 0.000 0.455 87 E N 0.003 120.196 120.200 -0.012 0.000 2.106 87 E HA -0.203 4.147 4.350 0.000 0.000 0.192 87 E C 2.352 178.934 176.600 -0.029 0.000 0.984 87 E CA 1.254 57.653 56.400 -0.002 0.000 0.806 87 E CB -0.117 29.611 29.700 0.046 0.000 0.750 87 E HN 0.527 nan 8.360 nan 0.000 0.458 88 R N 0.902 121.374 120.500 -0.047 0.000 2.115 88 R HA 0.001 4.341 4.340 0.000 0.000 0.226 88 R C 1.555 177.742 176.300 -0.190 0.000 1.100 88 R CA 1.060 57.109 56.100 -0.085 0.000 0.980 88 R CB 0.067 30.310 30.300 -0.094 0.000 0.875 88 R HN -0.082 nan 8.270 nan 0.000 0.445 89 R N 1.469 121.776 120.500 -0.322 0.000 2.323 89 R HA 0.073 4.413 4.340 0.000 0.000 0.198 89 R C -0.129 176.062 176.300 -0.182 0.000 0.988 89 R CA 0.144 56.044 56.100 -0.333 0.000 1.041 89 R CB -0.307 29.661 30.300 -0.554 0.000 0.926 89 R HN 0.235 nan 8.270 nan 0.000 0.476 90 K N 0.222 120.546 120.400 -0.127 0.000 3.311 90 K HA -0.252 4.068 4.320 0.000 0.000 0.270 90 K C 0.706 177.267 176.600 -0.065 0.000 0.927 90 K CA 0.467 56.709 56.287 -0.075 0.000 0.706 90 K CB -1.749 30.717 32.500 -0.057 0.000 1.418 90 K HN 0.577 nan 8.250 nan 0.000 0.459 91 G N -0.071 108.688 108.800 -0.068 0.000 2.184 91 G HA2 -0.382 3.578 3.960 0.000 0.000 0.264 91 G HA3 -0.382 3.578 3.960 0.000 0.000 0.264 91 G C 0.728 175.598 174.900 -0.050 0.000 0.975 91 G CA 0.782 45.854 45.100 -0.047 0.000 0.642 91 G HN 0.477 nan 8.290 nan 0.000 0.536 92 K N 0.196 120.551 120.400 -0.075 0.000 2.432 92 K HA 0.458 4.778 4.320 0.000 0.000 0.196 92 K C 1.092 177.659 176.600 -0.054 0.000 1.038 92 K CA 0.889 57.139 56.287 -0.061 0.000 0.986 92 K CB 0.317 32.773 32.500 -0.073 0.000 0.782 92 K HN 0.672 nan 8.250 nan 0.000 0.485 93 A N 1.491 124.266 122.820 -0.074 0.000 2.343 93 A HA 0.340 4.660 4.320 0.000 0.000 0.308 93 A C 0.125 177.714 177.584 0.007 0.000 1.092 93 A CA -0.817 51.206 52.037 -0.023 0.000 0.751 93 A CB 0.773 19.748 19.000 -0.042 0.000 1.203 93 A HN 0.172 nan 8.150 nan 0.000 0.452 94 T N -0.598 113.973 114.554 0.030 0.000 2.689 94 T HA 0.235 4.585 4.350 0.000 0.000 0.308 94 T C 0.953 175.687 174.700 0.057 0.000 1.021 94 T CA 0.634 62.753 62.100 0.032 0.000 0.973 94 T CB 0.536 69.420 68.868 0.025 0.000 1.113 94 T HN 0.671 nan 8.240 nan 0.000 0.522 95 E N 0.147 120.376 120.200 0.049 0.000 2.076 95 E HA -0.137 4.213 4.350 0.000 0.000 0.190 95 E C 2.170 178.803 176.600 0.056 0.000 0.979 95 E CA 0.794 57.230 56.400 0.061 0.000 0.807 95 E CB 0.014 29.740 29.700 0.044 0.000 0.761 95 E HN 0.747 nan 8.360 nan 0.000 0.454 96 E N 0.715 120.938 120.200 0.038 0.000 2.153 96 E HA -0.238 4.112 4.350 0.000 0.000 0.194 96 E C 1.947 178.563 176.600 0.027 0.000 0.988 96 E CA 0.982 57.397 56.400 0.026 0.000 0.811 96 E CB -0.380 29.331 29.700 0.017 0.000 0.746 96 E HN 0.452 nan 8.360 nan 0.000 0.466 97 Q N 0.880 120.706 119.800 0.044 0.000 2.016 97 Q HA -0.022 4.318 4.340 0.000 0.000 0.200 97 Q C 2.397 178.443 176.000 0.077 0.000 0.978 97 Q CA 1.469 57.302 55.803 0.050 0.000 0.833 97 Q CB -0.301 28.478 28.738 0.068 0.000 0.895 97 Q HN 0.358 nan 8.270 nan 0.000 0.427 98 A N 1.558 124.481 122.820 0.172 0.000 1.892 98 A HA -0.263 4.057 4.320 0.000 0.000 0.218 98 A C 2.080 179.664 177.584 -0.001 0.000 1.188 98 A CA 1.753 53.942 52.037 0.253 0.000 0.631 98 A CB -0.621 18.635 19.000 0.427 0.000 0.822 98 A HN 0.235 nan 8.150 nan 0.000 0.447 99 R N -0.275 120.234 120.500 0.015 0.000 2.091 99 R HA -0.188 4.152 4.340 0.000 0.000 0.238 99 R C 2.369 178.619 176.300 -0.083 0.000 1.136 99 R CA 2.015 58.098 56.100 -0.028 0.000 0.959 99 R CB -0.236 30.062 30.300 -0.004 0.000 0.856 99 R HN 0.622 nan 8.270 nan 0.000 0.437 100 K N -0.263 120.093 120.400 -0.074 0.000 2.057 100 K HA -0.082 4.238 4.320 0.000 0.000 0.206 100 K C 1.914 178.410 176.600 -0.173 0.000 1.050 100 K CA 1.265 57.494 56.287 -0.096 0.000 0.935 100 K CB -0.120 32.342 32.500 -0.063 0.000 0.715 100 K HN 0.207 nan 8.250 nan 0.000 0.439 101 A N 1.771 124.445 122.820 -0.243 0.000 1.883 101 A HA -0.115 4.205 4.320 0.000 0.000 0.217 101 A C 2.014 179.342 177.584 -0.426 0.000 1.186 101 A CA 1.337 53.094 52.037 -0.467 0.000 0.624 101 A CB -0.662 17.966 19.000 -0.621 0.000 0.822 101 A HN 0.359 nan 8.150 nan 0.000 0.444 102 L N -0.220 120.797 121.223 -0.342 0.000 2.622 102 L HA 0.031 4.371 4.340 0.000 0.000 0.233 102 L C 1.548 178.326 176.870 -0.153 0.000 1.156 102 L CA 0.074 54.810 54.840 -0.173 0.000 0.866 102 L CB -0.403 41.582 42.059 -0.123 0.000 0.980 102 L HN 0.367 nan 8.230 nan 0.000 0.448 103 L N -0.348 120.752 121.223 -0.205 0.000 2.599 103 L HA 0.007 4.347 4.340 0.000 0.000 0.230 103 L C 0.481 177.245 176.870 -0.177 0.000 1.141 103 L CA 0.189 54.859 54.840 -0.284 0.000 0.877 103 L CB -0.185 41.728 42.059 -0.243 0.000 1.009 103 L HN 0.248 nan 8.230 nan 0.000 0.447 104 D N -0.305 120.049 120.400 -0.077 0.000 2.277 104 D HA 0.046 4.686 4.640 0.000 0.000 0.249 104 D C 1.127 177.487 176.300 0.099 0.000 1.134 104 D CA -0.238 53.776 54.000 0.022 0.000 0.863 104 D CB 1.107 41.937 40.800 0.049 0.000 1.143 104 D HN 0.054 nan 8.370 nan 0.000 0.458 105 E N 2.265 122.524 120.200 0.097 0.000 2.095 105 E HA -0.320 4.030 4.350 0.000 0.000 0.212 105 E C 1.347 178.006 176.600 0.097 0.000 1.044 105 E CA 1.418 57.898 56.400 0.134 0.000 0.857 105 E CB -0.067 29.713 29.700 0.133 0.000 0.764 105 E HN 0.538 nan 8.360 nan 0.000 0.462 106 N N -0.416 118.279 118.700 -0.008 0.000 2.120 106 N HA -0.142 4.598 4.740 0.000 0.000 0.188 106 N C 1.794 177.242 175.510 -0.104 0.000 1.024 106 N CA 1.131 54.116 53.050 -0.108 0.000 0.852 106 N CB -0.204 38.141 38.487 -0.236 0.000 1.003 106 N HN 0.220 nan 8.380 nan 0.000 0.424 107 Y N 0.389 120.644 120.300 -0.074 0.000 2.184 107 Y HA -0.077 4.473 4.550 0.000 0.000 0.290 107 Y C 2.288 178.160 175.900 -0.046 0.000 1.129 107 Y CA 0.870 58.913 58.100 -0.094 0.000 1.144 107 Y CB -0.781 37.577 38.460 -0.170 0.000 0.995 107 Y HN -0.011 nan 8.280 nan 0.000 0.513 108 F N 0.169 120.109 119.950 -0.017 0.000 2.091 108 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 108 F C 2.358 178.111 175.800 -0.078 0.000 1.103 108 F CA 1.595 59.551 58.000 -0.073 0.000 1.228 108 F CB -0.501 38.450 39.000 -0.081 0.000 0.984 108 F HN 0.048 nan 8.300 nan 0.000 0.477 109 G N -1.176 107.538 108.800 -0.142 0.000 2.422 109 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 109 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 109 G C 1.496 176.267 174.900 -0.215 0.000 1.140 109 G CA 1.216 46.165 45.100 -0.250 0.000 0.775 109 G HN 0.392 nan 8.290 nan 0.000 0.545 110 T N 1.319 115.770 114.554 -0.172 0.000 2.867 110 T HA -0.031 4.319 4.350 0.000 0.000 0.268 110 T C 2.460 177.113 174.700 -0.078 0.000 1.057 110 T CA 0.823 62.831 62.100 -0.152 0.000 1.136 110 T CB -0.109 68.626 68.868 -0.222 0.000 0.874 110 T HN 0.021 nan 8.240 nan 0.000 0.466 111 M N 0.895 120.451 119.600 -0.072 0.000 2.132 111 M HA 0.110 4.590 4.480 0.000 0.000 0.263 111 M C 2.225 178.519 176.300 -0.009 0.000 1.065 111 M CA 1.187 56.508 55.300 0.035 0.000 1.122 111 M CB -1.284 31.336 32.600 0.032 0.000 1.365 111 M HN 0.264 nan 8.290 nan 0.000 0.411 112 L N -0.952 120.150 121.223 -0.203 0.000 2.012 112 L HA -0.224 4.116 4.340 0.000 0.000 0.210 112 L C 2.436 179.254 176.870 -0.087 0.000 1.073 112 L CA 0.940 55.653 54.840 -0.211 0.000 0.748 112 L CB -0.885 40.967 42.059 -0.346 0.000 0.891 112 L HN 0.056 nan 8.230 nan 0.000 0.431 113 V N -1.069 118.800 119.914 -0.075 0.000 2.392 113 V HA -0.332 3.788 4.120 0.000 0.000 0.249 113 V C 2.233 178.350 176.094 0.038 0.000 1.059 113 V CA 1.825 64.104 62.300 -0.036 0.000 1.051 113 V CB -0.715 31.075 31.823 -0.055 0.000 0.658 113 V HN 0.406 nan 8.190 nan 0.000 0.455 114 Y N 1.429 121.688 120.300 -0.067 0.000 2.224 114 Y HA -0.113 4.437 4.550 0.000 0.000 0.289 114 Y C 2.072 177.961 175.900 -0.019 0.000 1.146 114 Y CA 1.306 59.386 58.100 -0.034 0.000 1.182 114 Y CB 0.034 38.488 38.460 -0.010 0.000 0.983 114 Y HN 0.102 nan 8.280 nan 0.000 0.524 115 K N -0.055 120.291 120.400 -0.089 0.000 2.469 115 K HA 0.274 4.594 4.320 0.000 0.000 0.201 115 K C 1.335 177.875 176.600 -0.100 0.000 1.028 115 K CA 0.582 56.771 56.287 -0.164 0.000 1.170 115 K CB -0.321 32.143 32.500 -0.059 0.000 0.874 115 K HN 0.477 nan 8.250 nan 0.000 0.507 116 G N 1.211 109.964 108.800 -0.079 0.000 2.184 116 G HA2 -0.291 3.669 3.960 0.000 0.000 0.264 116 G HA3 -0.291 3.669 3.960 0.000 0.000 0.264 116 G C 0.779 175.666 174.900 -0.021 0.000 0.975 116 G CA 0.312 45.382 45.100 -0.050 0.000 0.642 116 G HN 0.375 nan 8.290 nan 0.000 0.536 117 L N 0.291 121.507 121.223 -0.011 0.000 2.610 117 L HA 0.539 4.879 4.340 0.000 0.000 0.232 117 L C 1.337 178.216 176.870 0.016 0.000 1.149 117 L CA 0.924 55.782 54.840 0.030 0.000 0.872 117 L CB -0.140 41.949 42.059 0.050 0.000 0.992 117 L HN 0.721 nan 8.230 nan 0.000 0.447 118 A N -1.457 121.348 122.820 -0.025 0.000 2.605 118 A HA 0.381 4.701 4.320 0.000 0.000 0.294 118 A C -0.628 176.924 177.584 -0.054 0.000 1.062 118 A CA -0.644 51.364 52.037 -0.049 0.000 0.682 118 A CB 0.885 19.836 19.000 -0.080 0.000 1.278 118 A HN -0.001 nan 8.150 nan 0.000 0.410 119 D N 0.221 120.584 120.400 -0.062 0.000 2.355 119 D HA 0.327 4.967 4.640 0.000 0.000 0.206 119 D C 0.807 177.061 176.300 -0.076 0.000 1.010 119 D CA 1.563 55.528 54.000 -0.059 0.000 0.875 119 D CB 1.005 41.773 40.800 -0.054 0.000 0.966 119 D HN 0.941 nan 8.370 nan 0.000 0.512 120 G N 0.397 109.132 108.800 -0.108 0.000 2.673 120 G HA2 0.506 4.466 3.960 0.000 0.000 0.292 120 G HA3 0.506 4.466 3.960 0.000 0.000 0.292 120 G C -2.020 172.761 174.900 -0.198 0.000 1.450 120 G CA -0.675 44.344 45.100 -0.135 0.000 0.837 120 G HN 0.085 nan 8.290 nan 0.000 0.505 121 L N 0.363 121.459 121.223 -0.212 0.000 2.341 121 L HA 0.914 5.254 4.340 0.000 0.000 0.267 121 L C -1.111 175.568 176.870 -0.318 0.000 1.009 121 L CA -1.021 53.655 54.840 -0.274 0.000 0.819 121 L CB 2.299 44.235 42.059 -0.206 0.000 1.323 121 L HN 0.382 nan 8.230 nan 0.000 0.425 122 V N 3.530 123.187 119.914 -0.428 0.000 2.498 122 V HA 0.478 4.598 4.120 0.000 0.000 0.283 122 V C -0.471 175.490 176.094 -0.223 0.000 1.015 122 V CA -0.143 61.935 62.300 -0.370 0.000 0.867 122 V CB 1.309 32.794 31.823 -0.563 0.000 1.025 122 V HN 0.857 nan 8.190 nan 0.000 0.441 123 S N 2.802 118.438 115.700 -0.107 0.000 2.811 123 S HA 0.931 5.401 4.470 0.000 0.000 0.311 123 S C 0.778 175.398 174.600 0.033 0.000 1.152 123 S CA 0.629 58.825 58.200 -0.007 0.000 0.864 123 S CB 1.997 65.175 63.200 -0.037 0.000 1.226 123 S HN 1.631 nan 8.310 nan 0.000 0.541 124 G N 0.263 109.131 108.800 0.112 0.000 2.617 124 G HA2 -0.110 3.850 3.960 0.000 0.000 0.197 124 G HA3 -0.110 3.850 3.960 0.000 0.000 0.197 124 G C 1.171 176.133 174.900 0.104 0.000 1.017 124 G CA 0.468 45.631 45.100 0.104 0.000 0.713 124 G HN 1.357 nan 8.290 nan 0.000 0.481 125 A N 0.286 123.164 122.820 0.098 0.000 2.139 125 A HA 0.486 4.806 4.320 0.000 0.000 0.221 125 A C 1.929 179.532 177.584 0.031 0.000 1.159 125 A CA 2.560 54.637 52.037 0.067 0.000 0.662 125 A CB -0.315 18.730 19.000 0.075 0.000 0.796 125 A HN 2.026 nan 8.150 nan 0.000 0.463 126 A N -1.407 121.419 122.820 0.009 0.000 2.579 126 A HA 0.503 4.823 4.320 0.000 0.000 0.254 126 A C -0.135 177.215 177.584 -0.389 0.000 0.873 126 A CA -0.431 51.516 52.037 -0.150 0.000 1.106 126 A CB 0.281 19.168 19.000 -0.187 0.000 1.222 126 A HN 0.448 nan 8.150 nan 0.000 0.470 127 H N -0.192 118.897 119.070 0.033 0.000 3.008 127 H HA 0.428 4.984 4.556 0.000 0.000 0.354 127 H C -0.182 175.164 175.328 0.030 0.000 1.252 127 H CA 0.036 56.103 56.048 0.033 0.000 1.117 127 H CB 1.997 31.779 29.762 0.033 0.000 1.857 127 H HN 0.385 nan 8.280 nan 0.000 0.547 128 S N -0.072 115.728 115.700 0.166 0.000 2.585 128 S HA 0.032 4.502 4.470 0.000 0.000 0.273 128 S C 0.948 175.603 174.600 0.091 0.000 1.339 128 S CA -0.147 58.114 58.200 0.102 0.000 1.028 128 S CB 0.949 64.200 63.200 0.084 0.000 0.906 128 S HN 0.612 nan 8.310 nan 0.000 0.528 129 T N 2.077 116.671 114.554 0.067 0.000 2.897 129 T HA -0.061 4.289 4.350 0.000 0.000 0.271 129 T C 1.979 176.699 174.700 0.033 0.000 1.084 129 T CA 1.380 63.508 62.100 0.047 0.000 1.123 129 T CB -0.647 68.249 68.868 0.048 0.000 0.865 129 T HN 0.820 nan 8.240 nan 0.000 0.496 130 A N 1.822 124.668 122.820 0.043 0.000 1.897 130 A HA -0.067 4.253 4.320 0.000 0.000 0.215 130 A C 2.043 179.643 177.584 0.028 0.000 1.181 130 A CA 1.234 53.292 52.037 0.035 0.000 0.620 130 A CB -0.468 18.559 19.000 0.045 0.000 0.821 130 A HN 0.284 nan 8.150 nan 0.000 0.443 131 D N -0.712 119.715 120.400 0.044 0.000 2.309 131 D HA -0.056 4.584 4.640 0.000 0.000 0.212 131 D C 1.686 177.949 176.300 -0.062 0.000 0.968 131 D CA 1.545 55.561 54.000 0.026 0.000 0.882 131 D CB -0.116 40.728 40.800 0.074 0.000 0.918 131 D HN 0.421 nan 8.370 nan 0.000 0.503 132 T N -0.767 113.753 114.554 -0.057 0.000 2.904 132 T HA -0.026 4.324 4.350 0.000 0.000 0.243 132 T C 1.946 176.579 174.700 -0.112 0.000 1.024 132 T CA 0.271 62.308 62.100 -0.105 0.000 1.158 132 T CB -0.230 68.597 68.868 -0.067 0.000 0.867 132 T HN -0.042 nan 8.240 nan 0.000 0.429 133 V N 2.199 122.073 119.914 -0.067 0.000 2.720 133 V HA -0.118 4.002 4.120 0.000 0.000 0.256 133 V C 2.483 178.535 176.094 -0.070 0.000 1.082 133 V CA 1.993 64.255 62.300 -0.062 0.000 1.101 133 V CB -0.467 31.340 31.823 -0.027 0.000 0.693 133 V HN 0.307 nan 8.190 nan 0.000 0.479 134 R N 1.694 122.157 120.500 -0.062 0.000 2.096 134 R HA -0.059 4.281 4.340 0.000 0.000 0.229 134 R C 0.006 176.236 176.300 -0.116 0.000 1.134 134 R CA 2.489 58.566 56.100 -0.038 0.000 0.917 134 R CB -1.710 28.611 30.300 0.034 0.000 0.832 134 R HN 0.477 nan 8.270 nan 0.000 0.430 135 P HA -0.143 nan 4.420 nan 0.000 0.218 135 P C 0.789 177.912 177.300 -0.296 0.000 1.148 135 P CA 1.986 64.759 63.100 -0.546 0.000 0.822 135 P CB -0.170 30.743 31.700 -1.312 0.000 0.784 136 A N 0.144 122.824 122.820 -0.232 0.000 1.978 136 A HA -0.139 4.181 4.320 0.000 0.000 0.220 136 A C 2.345 179.856 177.584 -0.121 0.000 1.170 136 A CA 1.430 53.370 52.037 -0.161 0.000 0.636 136 A CB -1.467 17.457 19.000 -0.125 0.000 0.810 136 A HN 0.197 nan 8.150 nan 0.000 0.448 137 L N -1.514 119.651 121.223 -0.097 0.000 2.477 137 L HA -0.041 4.299 4.340 0.000 0.000 0.220 137 L C 2.608 179.438 176.870 -0.067 0.000 1.106 137 L CA 0.434 55.234 54.840 -0.068 0.000 0.851 137 L CB -0.251 41.784 42.059 -0.040 0.000 0.994 137 L HN 0.476 nan 8.230 nan 0.000 0.462 138 Q N -0.200 119.561 119.800 -0.064 0.000 2.089 138 Q HA -0.047 4.293 4.340 0.000 0.000 0.195 138 Q C 1.953 177.888 176.000 -0.108 0.000 0.963 138 Q CA 0.943 56.723 55.803 -0.039 0.000 0.834 138 Q CB 0.364 29.149 28.738 0.078 0.000 0.906 138 Q HN 0.344 nan 8.270 nan 0.000 0.452 139 I N 1.051 121.537 120.570 -0.140 0.000 2.479 139 I HA -0.046 4.124 4.170 0.000 0.000 0.226 139 I C 1.529 177.351 176.117 -0.492 0.000 1.060 139 I CA 0.487 61.593 61.300 -0.323 0.000 1.380 139 I CB -1.094 36.750 38.000 -0.261 0.000 1.192 139 I HN 0.059 nan 8.210 nan 0.000 0.411 140 I N 1.268 121.636 120.570 -0.335 0.000 3.060 140 I HA 0.062 4.232 4.170 0.000 0.000 0.285 140 I C 0.528 176.573 176.117 -0.120 0.000 1.190 140 I CA 0.426 61.627 61.300 -0.166 0.000 1.363 140 I CB -0.044 37.919 38.000 -0.060 0.000 1.396 140 I HN 0.371 nan 8.210 nan 0.000 0.607 141 K N 1.150 121.520 120.400 -0.050 0.000 2.054 141 K HA 0.434 4.754 4.320 0.000 0.000 0.248 141 K C -0.533 176.057 176.600 -0.017 0.000 1.019 141 K CA -0.672 55.590 56.287 -0.040 0.000 0.855 141 K CB 1.199 33.678 32.500 -0.035 0.000 1.473 141 K HN 0.709 nan 8.250 nan 0.000 0.483 142 T N -0.254 114.294 114.554 -0.011 0.000 2.922 142 T HA 0.357 4.707 4.350 0.000 0.000 0.285 142 T C 0.167 174.870 174.700 0.004 0.000 1.005 142 T CA -0.824 61.274 62.100 -0.004 0.000 1.061 142 T CB 1.145 70.011 68.868 -0.003 0.000 1.007 142 T HN 0.261 nan 8.240 nan 0.000 0.502 143 K N 0.760 121.164 120.400 0.006 0.000 2.159 143 K HA 0.034 4.354 4.320 0.000 0.000 0.242 143 K C 1.525 178.130 176.600 0.008 0.000 1.043 143 K CA -0.307 55.986 56.287 0.008 0.000 0.856 143 K CB 0.165 32.670 32.500 0.008 0.000 1.072 143 K HN 0.864 nan 8.250 nan 0.000 0.514 144 E N 0.594 120.798 120.200 0.008 0.000 2.237 144 E HA -0.252 4.098 4.350 0.000 0.000 0.249 144 E C 1.053 177.656 176.600 0.005 0.000 1.035 144 E CA 2.451 58.855 56.400 0.007 0.000 0.992 144 E CB -0.666 29.038 29.700 0.005 0.000 0.899 144 E HN 0.755 nan 8.360 nan 0.000 0.525 145 G N -0.494 108.309 108.800 0.005 0.000 3.702 145 G HA2 0.404 4.364 3.960 0.000 0.000 0.288 145 G HA3 0.404 4.364 3.960 0.000 0.000 0.288 145 G C -0.807 174.095 174.900 0.004 0.000 1.193 145 G CA 0.008 45.110 45.100 0.004 0.000 0.952 145 G HN 0.164 nan 8.290 nan 0.000 0.544 146 V N 0.142 120.059 119.914 0.005 0.000 2.483 146 V HA 0.338 4.458 4.120 0.000 0.000 0.295 146 V C 0.504 176.600 176.094 0.004 0.000 1.035 146 V CA -0.605 61.699 62.300 0.006 0.000 0.896 146 V CB 1.896 33.723 31.823 0.007 0.000 0.986 146 V HN 0.365 nan 8.190 nan 0.000 0.447 147 K N 2.096 122.499 120.400 0.005 0.000 2.365 147 K HA 0.349 4.669 4.320 0.000 0.000 0.195 147 K C 0.071 176.673 176.600 0.004 0.000 1.079 147 K CA 0.241 56.530 56.287 0.003 0.000 0.979 147 K CB 0.576 33.078 32.500 0.004 0.000 0.929 147 K HN 0.512 nan 8.250 nan 0.000 0.523 148 K N 0.784 121.188 120.400 0.007 0.000 2.512 148 K HA 0.303 4.623 4.320 0.000 0.000 0.263 148 K C -0.932 175.674 176.600 0.011 0.000 0.966 148 K CA -0.704 55.588 56.287 0.009 0.000 0.851 148 K CB 2.277 34.785 32.500 0.013 0.000 1.395 148 K HN -0.143 nan 8.250 nan 0.000 0.440 149 T N 0.106 114.666 114.554 0.010 0.000 2.881 149 T HA 0.505 4.855 4.350 0.000 0.000 0.278 149 T C -0.158 174.557 174.700 0.025 0.000 0.982 149 T CA -0.860 61.247 62.100 0.013 0.000 0.989 149 T CB 1.047 69.918 68.868 0.004 0.000 1.058 149 T HN 0.615 nan 8.240 nan 0.000 0.529 150 S N -0.876 114.844 115.700 0.033 0.000 2.556 150 S HA 0.712 5.182 4.470 0.000 0.000 0.271 150 S C -0.440 174.194 174.600 0.056 0.000 1.135 150 S CA -1.264 56.966 58.200 0.050 0.000 0.858 150 S CB 1.802 65.037 63.200 0.059 0.000 1.114 150 S HN 1.089 nan 8.310 nan 0.000 0.468 151 G N 1.037 109.885 108.800 0.080 0.000 2.415 151 G HA2 0.580 4.540 3.960 0.000 0.000 0.317 151 G HA3 0.580 4.540 3.960 0.000 0.000 0.317 151 G C -0.075 174.923 174.900 0.164 0.000 1.152 151 G CA -0.696 44.458 45.100 0.091 0.000 0.956 151 G HN 1.133 nan 8.290 nan 0.000 0.458 152 V N 0.635 120.615 119.914 0.111 0.000 3.234 152 V HA 0.895 5.015 4.120 0.000 0.000 0.317 152 V C -0.869 175.308 176.094 0.139 0.000 1.081 152 V CA -1.266 61.145 62.300 0.185 0.000 1.037 152 V CB 1.556 33.453 31.823 0.124 0.000 1.148 152 V HN 0.385 nan 8.190 nan 0.000 0.453 153 F N 0.730 120.622 119.950 -0.096 0.000 2.561 153 F HA 0.705 5.232 4.527 0.000 0.000 0.313 153 F C -0.487 175.181 175.800 -0.221 0.000 1.126 153 F CA -0.859 57.008 58.000 -0.220 0.000 0.918 153 F CB 1.823 40.582 39.000 -0.403 0.000 1.199 153 F HN 0.333 nan 8.300 nan 0.000 0.444 154 I N 4.870 125.337 120.570 -0.173 0.000 2.342 154 I HA 0.345 4.515 4.170 0.000 0.000 0.291 154 I C -0.377 175.623 176.117 -0.196 0.000 1.010 154 I CA -0.317 60.810 61.300 -0.288 0.000 1.308 154 I CB 0.569 38.210 38.000 -0.598 0.000 1.400 154 I HN 0.270 nan 8.210 nan 0.000 0.488 155 M N 5.950 125.436 119.600 -0.191 0.000 2.149 155 M HA 0.721 5.201 4.480 0.000 0.000 0.342 155 M C -0.331 175.974 176.300 0.009 0.000 1.068 155 M CA -0.654 54.562 55.300 -0.140 0.000 0.991 155 M CB 1.217 33.544 32.600 -0.455 0.000 1.596 155 M HN 0.670 nan 8.290 nan 0.000 0.439 156 A N 3.936 126.821 122.820 0.108 0.000 2.422 156 A HA 0.871 5.191 4.320 0.000 0.000 0.302 156 A C -0.659 176.881 177.584 -0.074 0.000 1.041 156 A CA -0.765 51.279 52.037 0.012 0.000 0.708 156 A CB 2.075 21.006 19.000 -0.115 0.000 1.257 156 A HN 0.810 nan 8.150 nan 0.000 0.414 157 R N 2.326 122.659 120.500 -0.278 0.000 2.631 157 R HA 0.480 4.820 4.340 0.000 0.000 0.289 157 R C 0.595 176.714 176.300 -0.302 0.000 1.303 157 R CA 0.698 56.487 56.100 -0.519 0.000 0.989 157 R CB 0.700 30.165 30.300 -1.392 0.000 1.208 157 R HN 2.302 nan 8.270 nan 0.000 0.461 158 G N 3.612 112.298 108.800 -0.190 0.000 2.596 158 G HA2 -0.429 3.531 3.960 0.000 0.000 0.304 158 G HA3 -0.429 3.531 3.960 0.000 0.000 0.304 158 G C 0.553 175.396 174.900 -0.095 0.000 1.189 158 G CA 0.670 45.698 45.100 -0.119 0.000 0.986 158 G HN 0.590 nan 8.290 nan 0.000 0.548 159 E N 1.490 121.649 120.200 -0.069 0.000 2.285 159 E HA 0.186 4.536 4.350 0.000 0.000 0.194 159 E C 1.201 177.765 176.600 -0.061 0.000 0.997 159 E CA 0.888 57.261 56.400 -0.046 0.000 0.845 159 E CB -0.027 29.663 29.700 -0.017 0.000 0.782 159 E HN 0.595 nan 8.360 nan 0.000 0.491 160 E N 0.954 121.102 120.200 -0.086 0.000 2.324 160 E HA 0.101 4.451 4.350 0.000 0.000 0.271 160 E C -0.576 175.832 176.600 -0.319 0.000 1.028 160 E CA 0.282 56.582 56.400 -0.167 0.000 0.890 160 E CB 0.742 30.436 29.700 -0.011 0.000 1.004 160 E HN 0.125 nan 8.360 nan 0.000 0.431 161 Q N 2.720 122.223 119.800 -0.496 0.000 2.274 161 Q HA 0.383 4.723 4.340 0.000 0.000 0.268 161 Q C -1.393 174.407 176.000 -0.333 0.000 1.015 161 Q CA -0.453 55.135 55.803 -0.360 0.000 0.775 161 Q CB 1.588 30.245 28.738 -0.135 0.000 1.256 161 Q HN 0.517 nan 8.270 nan 0.000 0.442 162 Y N -0.241 120.151 120.300 0.154 0.000 2.605 162 Y HA 0.729 5.279 4.550 -0.000 0.000 0.343 162 Y C -0.334 175.661 175.900 0.158 0.000 1.036 162 Y CA -1.464 56.792 58.100 0.261 0.000 1.065 162 Y CB 1.756 40.476 38.460 0.434 0.000 1.288 162 Y HN 0.224 nan 8.280 nan 0.000 0.481 163 V N 1.989 122.218 119.914 0.525 0.000 2.495 163 V HA 0.382 4.502 4.120 0.000 0.000 0.298 163 V C -0.920 175.625 176.094 0.753 0.000 1.031 163 V CA -0.962 61.573 62.300 0.391 0.000 0.871 163 V CB 1.572 33.550 31.823 0.259 0.000 0.988 163 V HN 0.592 nan 8.190 nan 0.000 0.432 164 F N 2.518 122.617 119.950 0.249 0.000 2.426 164 F HA 0.651 5.178 4.527 -0.000 0.000 0.348 164 F C 0.695 176.615 175.800 0.200 0.000 1.124 164 F CA -1.014 57.150 58.000 0.273 0.000 1.008 164 F CB 1.704 40.744 39.000 0.066 0.000 1.139 164 F HN 0.588 nan 8.300 nan 0.000 0.452 165 A N 3.404 126.457 122.820 0.388 0.000 2.395 165 A HA 0.179 4.499 4.320 0.000 0.000 0.286 165 A C -0.025 177.659 177.584 0.168 0.000 1.193 165 A CA -0.292 51.899 52.037 0.256 0.000 0.852 165 A CB -0.242 18.896 19.000 0.230 0.000 1.118 165 A HN 0.828 nan 8.150 nan 0.000 0.524 166 D N 1.324 121.804 120.400 0.133 0.000 3.218 166 D HA -0.169 4.471 4.640 0.000 0.000 0.213 166 D C 0.274 176.590 176.300 0.027 0.000 1.192 166 D CA 1.040 55.097 54.000 0.094 0.000 0.940 166 D CB -1.015 39.834 40.800 0.081 0.000 0.841 166 D HN 0.564 nan 8.370 nan 0.000 0.391 167 C N 1.957 121.262 119.300 0.007 0.000 2.760 167 C HA 0.752 5.212 4.460 0.000 0.000 0.293 167 C C 1.571 176.573 174.990 0.021 0.000 1.383 167 C CA 0.156 59.101 59.018 -0.122 0.000 1.771 167 C CB -0.732 26.775 27.740 -0.388 0.000 2.353 167 C HN 0.659 nan 8.230 nan 0.000 0.578 168 A N -0.168 122.718 122.820 0.110 0.000 1.704 168 A HA 0.323 4.643 4.320 0.000 0.000 0.205 168 A C 1.388 179.028 177.584 0.093 0.000 1.837 168 A CA 0.359 52.482 52.037 0.145 0.000 1.364 168 A CB -0.045 19.104 19.000 0.249 0.000 1.377 168 A HN 0.161 nan 8.150 nan 0.000 0.390 169 I N 0.544 121.160 120.570 0.077 0.000 2.883 169 I HA 0.045 4.215 4.170 0.000 0.000 0.230 169 I C 0.719 176.862 176.117 0.043 0.000 1.052 169 I CA 0.593 61.925 61.300 0.054 0.000 1.434 169 I CB -1.515 36.511 38.000 0.045 0.000 1.269 169 I HN 0.288 nan 8.210 nan 0.000 0.436 170 N N 2.314 121.039 118.700 0.041 0.000 2.434 170 N HA -0.036 4.704 4.740 0.000 0.000 0.268 170 N C 0.723 176.254 175.510 0.035 0.000 1.256 170 N CA 0.207 53.278 53.050 0.035 0.000 0.914 170 N CB 0.927 39.436 38.487 0.036 0.000 1.088 170 N HN 0.089 nan 8.380 nan 0.000 0.478 171 I N 3.255 123.843 120.570 0.031 0.000 2.110 171 I HA -0.113 4.057 4.170 0.000 0.000 0.236 171 I C 1.243 177.379 176.117 0.031 0.000 1.068 171 I CA 1.265 62.582 61.300 0.029 0.000 1.333 171 I CB -0.329 37.686 38.000 0.026 0.000 1.054 171 I HN 0.649 nan 8.210 nan 0.000 0.402 172 A N 1.981 124.818 122.820 0.029 0.000 2.923 172 A HA 0.470 4.790 4.320 0.000 0.000 0.343 172 A C -2.348 175.253 177.584 0.027 0.000 1.199 172 A CA -1.264 50.790 52.037 0.029 0.000 0.878 172 A CB -0.791 18.225 19.000 0.026 0.000 1.104 172 A HN 0.079 nan 8.150 nan 0.000 0.483 173 P HA 0.251 nan 4.420 nan 0.000 0.271 173 P C -0.870 176.442 177.300 0.020 0.000 1.216 173 P CA 0.221 63.337 63.100 0.026 0.000 0.776 173 P CB 1.217 32.938 31.700 0.034 0.000 0.881 174 D N -0.070 120.339 120.400 0.014 0.000 2.494 174 D HA 0.200 4.840 4.640 0.000 0.000 0.259 174 D C 1.184 177.486 176.300 0.003 0.000 1.109 174 D CA -0.792 53.214 54.000 0.009 0.000 1.040 174 D CB -0.075 40.730 40.800 0.008 0.000 1.175 174 D HN 0.088 nan 8.370 nan 0.000 0.584 175 S N -0.826 114.872 115.700 -0.003 0.000 2.381 175 S HA -0.248 4.222 4.470 0.000 0.000 0.230 175 S C 1.713 176.309 174.600 -0.006 0.000 1.052 175 S CA 1.430 59.624 58.200 -0.009 0.000 1.068 175 S CB -0.415 62.779 63.200 -0.011 0.000 0.918 175 S HN 0.492 nan 8.310 nan 0.000 0.448 176 Q N 0.824 120.622 119.800 -0.002 0.000 2.124 176 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 176 Q C 1.753 177.754 176.000 0.003 0.000 0.977 176 Q CA 1.217 57.019 55.803 -0.001 0.000 0.850 176 Q CB -0.597 28.141 28.738 0.001 0.000 0.901 176 Q HN 0.537 nan 8.270 nan 0.000 0.429 177 D N 0.056 120.460 120.400 0.007 0.000 2.084 177 D HA -0.122 4.519 4.640 0.000 0.000 0.196 177 D C 2.033 178.342 176.300 0.014 0.000 0.985 177 D CA 0.471 54.478 54.000 0.012 0.000 0.826 177 D CB -0.125 40.685 40.800 0.017 0.000 0.978 177 D HN 0.117 nan 8.370 nan 0.000 0.456 178 L N 1.159 122.388 121.223 0.011 0.000 2.013 178 L HA -0.184 4.157 4.340 0.000 0.000 0.212 178 L C 2.554 179.424 176.870 0.000 0.000 1.073 178 L CA 1.566 56.411 54.840 0.009 0.000 0.753 178 L CB -1.588 40.469 42.059 -0.003 0.000 0.890 178 L HN -0.023 nan 8.230 nan 0.000 0.432 179 A N -0.560 122.255 122.820 -0.008 0.000 1.978 179 A HA -0.260 4.060 4.320 0.000 0.000 0.220 179 A C 2.348 179.929 177.584 -0.005 0.000 1.170 179 A CA 1.944 53.973 52.037 -0.014 0.000 0.636 179 A CB -0.487 18.504 19.000 -0.015 0.000 0.810 179 A HN 0.562 nan 8.150 nan 0.000 0.448 180 E N -0.361 119.842 120.200 0.003 0.000 2.076 180 E HA -0.110 4.240 4.350 0.000 0.000 0.190 180 E C 1.796 178.408 176.600 0.019 0.000 0.979 180 E CA 0.880 57.285 56.400 0.010 0.000 0.807 180 E CB -0.122 29.584 29.700 0.011 0.000 0.761 180 E HN 0.473 nan 8.360 nan 0.000 0.454 181 I N 1.589 122.175 120.570 0.026 0.000 2.264 181 I HA -0.252 3.918 4.170 0.000 0.000 0.248 181 I C 2.515 178.658 176.117 0.044 0.000 1.111 181 I CA 1.413 62.739 61.300 0.043 0.000 1.382 181 I CB -1.507 36.526 38.000 0.055 0.000 1.060 181 I HN 0.204 nan 8.210 nan 0.000 0.418 182 A N 1.175 124.010 122.820 0.024 0.000 1.872 182 A HA -0.118 4.202 4.320 0.000 0.000 0.214 182 A C 2.237 179.828 177.584 0.011 0.000 1.187 182 A CA 1.049 53.092 52.037 0.010 0.000 0.614 182 A CB -0.472 18.515 19.000 -0.023 0.000 0.826 182 A HN 0.240 nan 8.150 nan 0.000 0.442 183 I N -0.151 120.423 120.570 0.007 0.000 2.179 183 I HA -0.174 3.996 4.170 0.000 0.000 0.242 183 I C 2.413 178.543 176.117 0.023 0.000 1.088 183 I CA 1.739 63.044 61.300 0.008 0.000 1.357 183 I CB -1.446 36.557 38.000 0.005 0.000 1.051 183 I HN 0.304 nan 8.210 nan 0.000 0.409 184 E N 0.946 121.164 120.200 0.029 0.000 2.106 184 E HA -0.105 4.245 4.350 0.000 0.000 0.192 184 E C 2.413 179.047 176.600 0.057 0.000 0.984 184 E CA 1.185 57.609 56.400 0.039 0.000 0.806 184 E CB -0.076 29.646 29.700 0.037 0.000 0.750 184 E HN 0.273 nan 8.360 nan 0.000 0.458 185 S N 0.033 115.773 115.700 0.066 0.000 2.382 185 S HA -0.148 4.322 4.470 0.000 0.000 0.228 185 S C 2.015 176.669 174.600 0.091 0.000 1.027 185 S CA 0.933 59.188 58.200 0.092 0.000 0.991 185 S CB -0.331 62.934 63.200 0.109 0.000 0.823 185 S HN 0.445 nan 8.310 nan 0.000 0.469 186 A N 2.313 125.171 122.820 0.063 0.000 1.933 186 A HA -0.158 4.162 4.320 0.000 0.000 0.218 186 A C 1.999 179.622 177.584 0.064 0.000 1.175 186 A CA 1.586 53.655 52.037 0.055 0.000 0.628 186 A CB -0.698 18.316 19.000 0.025 0.000 0.814 186 A HN 0.582 nan 8.150 nan 0.000 0.444 187 N N -0.764 117.972 118.700 0.059 0.000 2.250 187 N HA -0.110 4.630 4.740 0.000 0.000 0.181 187 N C 1.464 177.024 175.510 0.083 0.000 1.017 187 N CA 1.691 54.776 53.050 0.057 0.000 0.866 187 N CB -0.100 38.412 38.487 0.041 0.000 0.985 187 N HN 0.387 nan 8.380 nan 0.000 0.429 188 T N 0.699 115.315 114.554 0.104 0.000 2.833 188 T HA -0.024 4.326 4.350 0.000 0.000 0.269 188 T C 1.890 176.736 174.700 0.244 0.000 1.054 188 T CA 1.175 63.367 62.100 0.154 0.000 1.135 188 T CB -0.275 68.685 68.868 0.153 0.000 0.869 188 T HN 0.398 nan 8.240 nan 0.000 0.466 189 A N 1.653 124.594 122.820 0.203 0.000 2.015 189 A HA -0.070 4.250 4.320 0.000 0.000 0.219 189 A C 2.262 179.983 177.584 0.228 0.000 1.163 189 A CA 1.028 53.206 52.037 0.234 0.000 0.646 189 A CB -0.267 18.827 19.000 0.156 0.000 0.806 189 A HN 0.253 nan 8.150 nan 0.000 0.448 190 K N -0.744 119.744 120.400 0.147 0.000 2.147 190 K HA -0.124 4.196 4.320 0.000 0.000 0.205 190 K C 1.896 178.544 176.600 0.079 0.000 1.049 190 K CA 1.419 57.764 56.287 0.098 0.000 0.936 190 K CB -0.387 32.148 32.500 0.060 0.000 0.722 190 K HN 0.672 nan 8.250 nan 0.000 0.446 191 M N -0.292 119.352 119.600 0.074 0.000 2.296 191 M HA -0.093 4.387 4.480 0.000 0.000 0.265 191 M C 0.522 176.694 176.300 -0.213 0.000 1.064 191 M CA 1.475 56.723 55.300 -0.086 0.000 1.109 191 M CB 0.132 32.635 32.600 -0.160 0.000 1.396 191 M HN -0.063 nan 8.290 nan 0.000 0.430 192 F N 0.680 120.648 119.950 0.031 0.000 2.639 192 F HA 0.158 4.685 4.527 0.000 0.000 0.300 192 F C 0.137 175.950 175.800 0.023 0.000 1.109 192 F CA -0.339 57.676 58.000 0.025 0.000 1.335 192 F CB 0.010 39.020 39.000 0.017 0.000 1.014 192 F HN 0.141 nan 8.300 nan 0.000 0.537 193 D N 0.909 121.390 120.400 0.135 0.000 2.800 193 D HA -0.211 4.429 4.640 0.000 0.000 0.232 193 D C -0.045 176.320 176.300 0.108 0.000 1.137 193 D CA 0.693 54.749 54.000 0.094 0.000 0.718 193 D CB -1.426 39.415 40.800 0.067 0.000 1.084 193 D HN 0.265 nan 8.370 nan 0.000 0.432 194 I N 0.158 120.809 120.570 0.136 0.000 2.428 194 I HA 0.187 4.357 4.170 0.000 0.000 0.296 194 I C 0.848 177.022 176.117 0.095 0.000 0.985 194 I CA -0.719 60.653 61.300 0.120 0.000 1.260 194 I CB 1.470 39.557 38.000 0.145 0.000 1.389 194 I HN -0.260 nan 8.210 nan 0.000 0.484 195 E N 7.761 128.008 120.200 0.080 0.000 2.014 195 E HA 0.309 4.659 4.350 0.000 0.000 0.275 195 E C -2.396 174.236 176.600 0.053 0.000 0.997 195 E CA -2.235 54.200 56.400 0.058 0.000 0.804 195 E CB 0.546 30.273 29.700 0.046 0.000 1.090 195 E HN 0.124 nan 8.360 nan 0.000 0.401 196 P HA -0.081 nan 4.420 nan 0.000 0.259 196 P C -0.896 176.402 177.300 -0.005 0.000 1.155 196 P CA 0.677 63.794 63.100 0.027 0.000 0.759 196 P CB 0.395 32.109 31.700 0.023 0.000 0.753 197 R N 2.401 122.881 120.500 -0.034 0.000 2.984 197 R HA 0.240 4.580 4.340 0.000 0.000 0.252 197 R C -1.112 175.086 176.300 -0.171 0.000 1.842 197 R CA -0.561 55.489 56.100 -0.084 0.000 1.389 197 R CB 0.947 31.209 30.300 -0.063 0.000 1.454 197 R HN 0.220 nan 8.270 nan 0.000 0.578 198 V N 1.415 121.227 119.914 -0.169 0.000 2.775 198 V HA 0.592 4.712 4.120 0.000 0.000 0.299 198 V C 0.444 176.334 176.094 -0.340 0.000 1.062 198 V CA -0.418 61.745 62.300 -0.228 0.000 1.063 198 V CB 1.526 33.260 31.823 -0.148 0.000 0.994 198 V HN 0.690 nan 8.190 nan 0.000 0.483 199 A N 6.020 128.592 122.820 -0.413 0.000 2.375 199 A HA 0.744 5.064 4.320 0.000 0.000 0.295 199 A C -0.579 176.793 177.584 -0.354 0.000 1.066 199 A CA -0.689 51.044 52.037 -0.507 0.000 0.722 199 A CB 1.176 19.849 19.000 -0.545 0.000 1.206 199 A HN 0.666 nan 8.150 nan 0.000 0.435 200 M N 4.298 123.693 119.600 -0.343 0.000 2.135 200 M HA 0.276 4.756 4.480 0.000 0.000 0.345 200 M C -0.395 175.796 176.300 -0.182 0.000 1.340 200 M CA 0.274 55.446 55.300 -0.213 0.000 1.162 200 M CB -0.504 31.989 32.600 -0.178 0.000 1.570 200 M HN 0.549 nan 8.290 nan 0.000 0.454 201 L N 1.468 122.586 121.223 -0.176 0.000 2.453 201 L HA 0.568 4.908 4.340 0.000 0.000 0.261 201 L C 0.843 177.629 176.870 -0.139 0.000 1.179 201 L CA -0.022 54.725 54.840 -0.155 0.000 0.813 201 L CB 1.115 42.987 42.059 -0.311 0.000 1.110 201 L HN 0.844 nan 8.230 nan 0.000 0.466 202 S N -0.434 115.199 115.700 -0.111 0.000 2.714 202 S HA 0.369 4.839 4.470 0.000 0.000 0.280 202 S C -0.674 173.876 174.600 -0.084 0.000 1.200 202 S CA -0.553 57.536 58.200 -0.185 0.000 0.900 202 S CB 0.628 63.632 63.200 -0.327 0.000 1.235 202 S HN 0.438 nan 8.310 nan 0.000 0.512 203 F N 2.076 122.030 119.950 0.007 0.000 2.684 203 F HA 0.723 5.250 4.527 0.000 0.000 0.298 203 F C 0.204 176.010 175.800 0.010 0.000 1.120 203 F CA -0.067 57.937 58.000 0.007 0.000 1.332 203 F CB -0.324 38.678 39.000 0.003 0.000 0.986 203 F HN 0.517 nan 8.300 nan 0.000 0.524 204 S N -1.184 114.548 115.700 0.053 0.000 2.565 204 S HA 0.684 5.154 4.470 0.000 0.000 0.269 204 S C -0.870 173.735 174.600 0.007 0.000 1.153 204 S CA -0.586 57.657 58.200 0.072 0.000 0.835 204 S CB 1.650 64.896 63.200 0.077 0.000 1.122 204 S HN 0.070 nan 8.310 nan 0.000 0.462 205 T N 2.490 117.042 114.554 -0.003 0.000 2.770 205 T HA 0.480 4.830 4.350 0.000 0.000 0.283 205 T C -0.510 174.172 174.700 -0.030 0.000 0.988 205 T CA -0.898 61.178 62.100 -0.040 0.000 0.957 205 T CB 0.929 69.697 68.868 -0.166 0.000 0.930 205 T HN 0.768 nan 8.240 nan 0.000 0.443 206 K N 2.286 122.702 120.400 0.027 0.000 3.491 206 K HA -0.281 4.039 4.320 0.000 0.000 0.271 206 K C 1.144 177.746 176.600 0.004 0.000 0.852 206 K CA 0.782 57.088 56.287 0.031 0.000 0.651 206 K CB -1.605 30.918 32.500 0.039 0.000 1.568 206 K HN 1.171 nan 8.250 nan 0.000 0.452 207 G N -1.694 107.106 108.800 0.002 0.000 2.428 207 G HA2 -0.282 3.678 3.960 0.000 0.000 0.199 207 G HA3 -0.282 3.678 3.960 0.000 0.000 0.199 207 G C 1.010 175.918 174.900 0.014 0.000 1.005 207 G CA 0.146 45.249 45.100 0.005 0.000 0.671 207 G HN 0.278 nan 8.290 nan 0.000 0.485 208 S N 0.515 116.223 115.700 0.015 0.000 2.412 208 S HA 0.014 4.484 4.470 0.000 0.000 0.246 208 S C 1.452 176.087 174.600 0.059 0.000 1.073 208 S CA 2.358 60.577 58.200 0.032 0.000 1.186 208 S CB -0.324 62.902 63.200 0.044 0.000 1.084 208 S HN 1.938 nan 8.310 nan 0.000 0.434 209 A N 0.361 123.238 122.820 0.096 0.000 2.355 209 A HA 0.690 5.010 4.320 0.000 0.000 0.324 209 A C -0.352 177.296 177.584 0.107 0.000 1.117 209 A CA -0.593 51.527 52.037 0.138 0.000 0.785 209 A CB 1.167 20.340 19.000 0.288 0.000 1.254 209 A HN 0.172 nan 8.150 nan 0.000 0.453 210 K N 1.791 122.247 120.400 0.093 0.000 2.572 210 K HA 0.487 4.807 4.320 0.000 0.000 0.244 210 K C -0.718 175.928 176.600 0.077 0.000 0.965 210 K CA -0.039 56.284 56.287 0.061 0.000 0.943 210 K CB 1.361 33.882 32.500 0.035 0.000 1.154 210 K HN 0.941 nan 8.250 nan 0.000 0.447 211 S N 0.682 116.437 115.700 0.091 0.000 2.851 211 S HA 0.359 4.829 4.470 0.000 0.000 0.317 211 S C 0.541 175.178 174.600 0.061 0.000 1.144 211 S CA -0.788 57.474 58.200 0.104 0.000 0.862 211 S CB 1.136 64.458 63.200 0.204 0.000 1.259 211 S HN 0.362 nan 8.310 nan 0.000 0.564 212 D N 0.916 121.354 120.400 0.063 0.000 2.097 212 D HA -0.071 4.569 4.640 0.000 0.000 0.195 212 D C 1.572 177.884 176.300 0.019 0.000 0.989 212 D CA 1.503 55.525 54.000 0.036 0.000 0.827 212 D CB -0.349 40.474 40.800 0.039 0.000 0.966 212 D HN 0.606 nan 8.370 nan 0.000 0.456 213 E N 0.088 120.317 120.200 0.048 0.000 2.130 213 E HA -0.159 4.191 4.350 0.000 0.000 0.196 213 E C 2.234 178.740 176.600 -0.157 0.000 0.998 213 E CA 1.863 58.260 56.400 -0.005 0.000 0.806 213 E CB -0.434 29.340 29.700 0.123 0.000 0.738 213 E HN 0.440 nan 8.360 nan 0.000 0.459 214 T N -1.670 112.763 114.554 -0.201 0.000 2.896 214 T HA -0.052 4.298 4.350 0.000 0.000 0.263 214 T C 1.811 176.436 174.700 -0.125 0.000 1.050 214 T CA 0.981 62.926 62.100 -0.258 0.000 1.140 214 T CB -0.114 68.620 68.868 -0.224 0.000 0.877 214 T HN -0.094 nan 8.240 nan 0.000 0.457 215 E N 1.562 121.722 120.200 -0.067 0.000 2.106 215 E HA -0.006 4.344 4.350 0.000 0.000 0.192 215 E C 2.129 178.705 176.600 -0.040 0.000 0.984 215 E CA 0.895 57.271 56.400 -0.040 0.000 0.806 215 E CB -0.288 29.402 29.700 -0.017 0.000 0.750 215 E HN 0.679 nan 8.360 nan 0.000 0.458 216 K N 0.027 120.402 120.400 -0.041 0.000 2.044 216 K HA -0.172 4.148 4.320 0.000 0.000 0.210 216 K C 1.851 178.425 176.600 -0.044 0.000 1.049 216 K CA 1.773 58.041 56.287 -0.033 0.000 0.927 216 K CB -0.155 32.329 32.500 -0.027 0.000 0.713 216 K HN 0.043 nan 8.250 nan 0.000 0.443 217 V N 1.138 121.011 119.914 -0.068 0.000 2.379 217 V HA -0.175 3.945 4.120 0.000 0.000 0.245 217 V C 2.502 178.556 176.094 -0.067 0.000 1.044 217 V CA 1.774 64.029 62.300 -0.075 0.000 1.036 217 V CB -0.604 31.154 31.823 -0.109 0.000 0.664 217 V HN 0.534 nan 8.190 nan 0.000 0.453 218 A N 0.079 122.862 122.820 -0.063 0.000 1.908 218 A HA -0.277 4.043 4.320 0.000 0.000 0.218 218 A C 1.989 179.551 177.584 -0.037 0.000 1.181 218 A CA 2.191 54.200 52.037 -0.045 0.000 0.627 218 A CB -0.656 18.323 19.000 -0.036 0.000 0.818 218 A HN 0.534 nan 8.150 nan 0.000 0.445 219 D N -0.057 120.324 120.400 -0.033 0.000 2.144 219 D HA -0.026 4.614 4.640 0.000 0.000 0.200 219 D C 2.227 178.510 176.300 -0.028 0.000 0.978 219 D CA 1.403 55.388 54.000 -0.025 0.000 0.833 219 D CB -0.469 40.319 40.800 -0.020 0.000 0.961 219 D HN 0.426 nan 8.370 nan 0.000 0.470 220 A N 0.640 123.439 122.820 -0.034 0.000 1.940 220 A HA -0.166 4.154 4.320 0.000 0.000 0.219 220 A C 2.494 180.052 177.584 -0.043 0.000 1.176 220 A CA 1.380 53.396 52.037 -0.035 0.000 0.631 220 A CB -0.676 18.300 19.000 -0.039 0.000 0.814 220 A HN 0.170 nan 8.150 nan 0.000 0.446 221 V N 0.270 120.152 119.914 -0.054 0.000 2.358 221 V HA -0.225 3.895 4.120 0.000 0.000 0.246 221 V C 2.486 178.552 176.094 -0.047 0.000 1.047 221 V CA 2.001 64.262 62.300 -0.064 0.000 1.035 221 V CB -0.656 31.122 31.823 -0.075 0.000 0.658 221 V HN 0.423 nan 8.190 nan 0.000 0.452 222 K N 0.357 120.735 120.400 -0.035 0.000 1.991 222 K HA -0.137 4.183 4.320 0.000 0.000 0.212 222 K C 2.097 178.683 176.600 -0.024 0.000 1.049 222 K CA 1.903 58.175 56.287 -0.026 0.000 0.932 222 K CB -0.723 31.765 32.500 -0.020 0.000 0.717 222 K HN 0.428 nan 8.250 nan 0.000 0.441 223 I N 1.222 121.779 120.570 -0.022 0.000 2.113 223 I HA -0.339 3.831 4.170 0.000 0.000 0.242 223 I C 2.602 178.708 176.117 -0.020 0.000 1.064 223 I CA 1.599 62.888 61.300 -0.018 0.000 1.320 223 I CB -0.602 37.389 38.000 -0.016 0.000 1.028 223 I HN 0.118 nan 8.210 nan 0.000 0.406 224 A N 0.789 123.594 122.820 -0.026 0.000 1.858 224 A HA -0.232 4.088 4.320 0.000 0.000 0.216 224 A C 2.368 179.935 177.584 -0.028 0.000 1.190 224 A CA 1.828 53.848 52.037 -0.028 0.000 0.617 224 A CB -0.568 18.408 19.000 -0.039 0.000 0.827 224 A HN 0.329 nan 8.150 nan 0.000 0.443 225 K N -0.798 119.582 120.400 -0.034 0.000 2.103 225 K HA -0.170 4.150 4.320 0.000 0.000 0.207 225 K C 2.186 178.773 176.600 -0.021 0.000 1.048 225 K CA 1.375 57.643 56.287 -0.031 0.000 0.930 225 K CB -0.093 32.387 32.500 -0.033 0.000 0.716 225 K HN 0.499 nan 8.250 nan 0.000 0.444 226 E N 1.129 121.318 120.200 -0.019 0.000 2.028 226 E HA -0.175 4.175 4.350 0.000 0.000 0.191 226 E C 1.997 178.590 176.600 -0.012 0.000 0.988 226 E CA 1.131 57.523 56.400 -0.014 0.000 0.799 226 E CB 0.109 29.802 29.700 -0.012 0.000 0.755 226 E HN 0.031 nan 8.360 nan 0.000 0.447 227 K N 0.205 120.598 120.400 -0.012 0.000 2.097 227 K HA -0.081 4.239 4.320 0.000 0.000 0.206 227 K C 0.164 176.759 176.600 -0.009 0.000 1.049 227 K CA 1.111 57.393 56.287 -0.009 0.000 0.933 227 K CB 0.032 32.527 32.500 -0.008 0.000 0.717 227 K HN 0.066 nan 8.250 nan 0.000 0.442 228 A N 0.947 123.760 122.820 -0.012 0.000 3.216 228 A HA 0.357 4.677 4.320 0.000 0.000 0.321 228 A C -2.246 175.329 177.584 -0.015 0.000 1.042 228 A CA -1.112 50.918 52.037 -0.012 0.000 0.838 228 A CB 1.028 20.021 19.000 -0.011 0.000 1.136 228 A HN -0.058 nan 8.150 nan 0.000 0.483 229 P HA -0.260 nan 4.420 nan 0.000 0.217 229 P C 1.094 178.385 177.300 -0.015 0.000 1.162 229 P CA 2.099 65.191 63.100 -0.014 0.000 0.901 229 P CB 0.290 31.983 31.700 -0.010 0.000 0.793 230 E N -0.534 119.659 120.200 -0.011 0.000 2.204 230 E HA -0.089 4.261 4.350 0.000 0.000 0.195 230 E C 1.025 177.617 176.600 -0.013 0.000 0.990 230 E CA 0.337 56.731 56.400 -0.010 0.000 0.821 230 E CB -1.276 28.421 29.700 -0.006 0.000 0.750 230 E HN 0.184 nan 8.360 nan 0.000 0.477 231 L N 2.825 124.038 121.223 -0.016 0.000 2.500 231 L HA 0.076 4.416 4.340 0.000 0.000 0.272 231 L C -0.695 176.154 176.870 -0.035 0.000 1.149 231 L CA 0.583 55.410 54.840 -0.021 0.000 0.897 231 L CB 0.164 42.210 42.059 -0.021 0.000 1.178 231 L HN 0.029 nan 8.230 nan 0.000 0.473 232 T N 7.631 122.163 114.554 -0.036 0.000 2.775 232 T HA 0.368 4.718 4.350 0.000 0.000 0.281 232 T C -0.052 174.597 174.700 -0.084 0.000 0.908 232 T CA -0.168 61.901 62.100 -0.051 0.000 1.123 232 T CB -0.439 68.404 68.868 -0.041 0.000 0.879 232 T HN 0.487 nan 8.240 nan 0.000 0.547 233 L N 1.206 122.368 121.223 -0.102 0.000 2.565 233 L HA 0.763 5.103 4.340 0.000 0.000 0.261 233 L C -1.698 175.065 176.870 -0.177 0.000 0.932 233 L CA -0.688 54.056 54.840 -0.160 0.000 0.878 233 L CB 2.224 44.197 42.059 -0.144 0.000 1.333 233 L HN 0.236 nan 8.230 nan 0.000 0.409 234 D N 1.424 121.651 120.400 -0.287 0.000 2.423 234 D HA 0.853 5.493 4.640 0.000 0.000 0.235 234 D C -0.899 175.108 176.300 -0.489 0.000 1.011 234 D CA 0.066 53.898 54.000 -0.280 0.000 0.963 234 D CB 2.862 43.558 40.800 -0.172 0.000 1.349 234 D HN 1.037 nan 8.370 nan 0.000 0.508 235 G N -0.019 108.591 108.800 -0.317 0.000 2.660 235 G HA2 0.493 4.453 3.960 0.000 0.000 0.294 235 G HA3 0.493 4.453 3.960 0.000 0.000 0.294 235 G C -0.884 173.980 174.900 -0.059 0.000 1.369 235 G CA -0.485 44.431 45.100 -0.307 0.000 0.912 235 G HN 0.535 nan 8.290 nan 0.000 0.479 236 E N -0.055 120.115 120.200 -0.050 0.000 2.285 236 E HA -0.160 4.190 4.350 0.000 0.000 0.229 236 E C -1.357 175.421 176.600 0.296 0.000 1.206 236 E CA -0.034 56.396 56.400 0.049 0.000 0.696 236 E CB -1.282 28.427 29.700 0.014 0.000 1.207 236 E HN 0.411 nan 8.360 nan 0.000 0.407 237 F N 0.317 120.210 119.950 -0.096 0.000 2.541 237 F HA 0.459 4.986 4.527 0.000 0.000 0.331 237 F C 1.253 177.018 175.800 -0.059 0.000 1.057 237 F CA -1.183 56.773 58.000 -0.074 0.000 0.975 237 F CB 1.504 40.456 39.000 -0.080 0.000 1.246 237 F HN 0.092 nan 8.300 nan 0.000 0.484 238 Q N 0.337 120.219 119.800 0.136 0.000 2.204 238 Q HA 0.183 4.523 4.340 0.000 0.000 0.254 238 Q C 0.406 176.491 176.000 0.142 0.000 0.981 238 Q CA -0.813 55.054 55.803 0.107 0.000 0.897 238 Q CB 1.526 30.308 28.738 0.073 0.000 1.273 238 Q HN 0.632 nan 8.270 nan 0.000 0.464 239 F N 1.668 121.616 119.950 -0.003 0.000 2.154 239 F HA -0.314 4.213 4.527 -0.000 0.000 0.301 239 F C 1.286 177.148 175.800 0.103 0.000 1.087 239 F CA 1.904 59.903 58.000 -0.001 0.000 1.274 239 F CB 0.024 38.949 39.000 -0.126 0.000 1.009 239 F HN 0.682 nan 8.300 nan 0.000 0.485 240 D N 0.424 120.859 120.400 0.058 0.000 2.212 240 D HA -0.300 4.340 4.640 0.000 0.000 0.197 240 D C 2.368 178.642 176.300 -0.043 0.000 1.004 240 D CA 1.923 55.934 54.000 0.018 0.000 0.864 240 D CB -1.029 39.781 40.800 0.018 0.000 1.027 240 D HN 0.337 nan 8.370 nan 0.000 0.455 241 A N 1.110 123.880 122.820 -0.082 0.000 1.997 241 A HA -0.178 4.142 4.320 0.000 0.000 0.221 241 A C 2.281 179.852 177.584 -0.021 0.000 1.172 241 A CA 2.877 54.801 52.037 -0.187 0.000 0.645 241 A CB -0.666 18.031 19.000 -0.505 0.000 0.813 241 A HN 0.342 nan 8.150 nan 0.000 0.454 242 A N -2.532 120.362 122.820 0.124 0.000 1.975 242 A HA 0.250 4.569 4.320 0.000 0.000 0.215 242 A C 1.901 179.533 177.584 0.080 0.000 1.170 242 A CA 1.342 53.495 52.037 0.194 0.000 0.656 242 A CB -0.373 18.720 19.000 0.155 0.000 0.821 242 A HN 0.552 nan 8.150 nan 0.000 0.449 243 F N -0.551 119.227 119.950 -0.285 0.000 2.383 243 F HA 0.258 4.785 4.527 -0.000 0.000 0.287 243 F C 0.769 176.497 175.800 -0.121 0.000 1.069 243 F CA 0.692 58.520 58.000 -0.288 0.000 1.402 243 F CB 0.568 39.145 39.000 -0.706 0.000 1.116 243 F HN 0.011 nan 8.300 nan 0.000 0.549 244 V N 1.475 121.333 119.914 -0.092 0.000 2.357 244 V HA 0.393 4.513 4.120 0.000 0.000 0.284 244 V C -1.945 174.098 176.094 -0.085 0.000 1.018 244 V CA -2.023 60.204 62.300 -0.122 0.000 0.841 244 V CB 1.672 33.473 31.823 -0.037 0.000 0.991 244 V HN -0.061 nan 8.190 nan 0.000 0.437 245 P HA -0.128 nan 4.420 nan 0.000 0.216 245 P C 1.907 179.174 177.300 -0.055 0.000 1.154 245 P CA 2.129 65.191 63.100 -0.063 0.000 0.865 245 P CB 0.235 31.900 31.700 -0.057 0.000 0.789 246 S N -0.454 115.217 115.700 -0.047 0.000 2.369 246 S HA -0.169 4.301 4.470 0.000 0.000 0.225 246 S C 1.975 176.546 174.600 -0.048 0.000 1.043 246 S CA 1.864 60.041 58.200 -0.038 0.000 1.074 246 S CB -1.548 61.636 63.200 -0.026 0.000 0.962 246 S HN -0.018 nan 8.310 nan 0.000 0.433 247 V N 2.046 121.929 119.914 -0.052 0.000 2.594 247 V HA -0.168 3.952 4.120 0.000 0.000 0.253 247 V C 2.527 178.552 176.094 -0.114 0.000 1.069 247 V CA 1.397 63.655 62.300 -0.070 0.000 1.082 247 V CB -1.482 30.306 31.823 -0.059 0.000 0.680 247 V HN 0.542 nan 8.190 nan 0.000 0.469 248 A N 1.450 124.201 122.820 -0.115 0.000 1.835 248 A HA -0.262 4.058 4.320 0.000 0.000 0.215 248 A C 2.289 179.796 177.584 -0.129 0.000 1.199 248 A CA 1.857 53.803 52.037 -0.152 0.000 0.615 248 A CB -0.640 18.308 19.000 -0.088 0.000 0.838 248 A HN 0.735 nan 8.150 nan 0.000 0.444 249 E N -1.033 119.118 120.200 -0.080 0.000 2.209 249 E HA -0.237 4.113 4.350 0.000 0.000 0.196 249 E C 1.845 178.405 176.600 -0.067 0.000 0.993 249 E CA 1.306 57.668 56.400 -0.062 0.000 0.819 249 E CB -0.098 29.576 29.700 -0.043 0.000 0.745 249 E HN 0.357 nan 8.360 nan 0.000 0.477 250 K N 1.321 121.676 120.400 -0.074 0.000 2.019 250 K HA -0.007 4.313 4.320 0.000 0.000 0.209 250 K C 2.049 178.597 176.600 -0.086 0.000 1.032 250 K CA 1.140 57.387 56.287 -0.066 0.000 0.947 250 K CB -0.272 32.195 32.500 -0.056 0.000 0.757 250 K HN -0.068 nan 8.250 nan 0.000 0.444 251 K N 0.101 120.432 120.400 -0.115 0.000 2.160 251 K HA -0.093 4.227 4.320 0.000 0.000 0.206 251 K C -0.051 176.444 176.600 -0.174 0.000 1.047 251 K CA 1.319 57.520 56.287 -0.144 0.000 0.930 251 K CB 0.036 32.422 32.500 -0.190 0.000 0.720 251 K HN 0.308 nan 8.250 nan 0.000 0.450 252 A N 0.294 122.995 122.820 -0.198 0.000 2.601 252 A HA 0.247 4.567 4.320 0.000 0.000 0.292 252 A C -2.793 174.719 177.584 -0.119 0.000 1.284 252 A CA -1.180 50.752 52.037 -0.174 0.000 0.893 252 A CB 0.327 19.167 19.000 -0.267 0.000 1.440 252 A HN -0.067 nan 8.150 nan 0.000 0.510 253 P HA 0.479 nan 4.420 nan 0.000 0.289 253 P C -0.138 177.153 177.300 -0.014 0.000 1.299 253 P CA 0.567 63.643 63.100 -0.039 0.000 0.766 253 P CB 0.626 32.305 31.700 -0.034 0.000 1.226 254 D N -3.691 116.707 120.400 -0.003 0.000 2.705 254 D HA -0.162 4.478 4.640 0.000 0.000 0.187 254 D C 0.307 176.621 176.300 0.023 0.000 1.015 254 D CA 1.822 55.826 54.000 0.006 0.000 1.030 254 D CB -1.818 38.984 40.800 0.003 0.000 1.100 254 D HN 0.417 nan 8.370 nan 0.000 0.439 255 S N -0.531 115.195 115.700 0.044 0.000 2.584 255 S HA 0.228 4.698 4.470 0.000 0.000 0.273 255 S C 1.289 175.931 174.600 0.070 0.000 1.311 255 S CA -0.318 57.935 58.200 0.089 0.000 1.034 255 S CB 1.375 64.702 63.200 0.212 0.000 0.939 255 S HN 0.187 nan 8.310 nan 0.000 0.513 256 E N 1.813 122.041 120.200 0.046 0.000 2.049 256 E HA -0.151 4.199 4.350 0.000 0.000 0.198 256 E C 0.049 176.663 176.600 0.024 0.000 1.007 256 E CA 1.122 57.531 56.400 0.015 0.000 0.809 256 E CB -0.137 29.552 29.700 -0.018 0.000 0.749 256 E HN 0.571 nan 8.360 nan 0.000 0.450 257 I N 1.809 122.407 120.570 0.046 0.000 2.517 257 I HA -0.075 4.095 4.170 0.000 0.000 0.285 257 I C 0.344 176.535 176.117 0.125 0.000 1.106 257 I CA 0.906 62.247 61.300 0.068 0.000 1.402 257 I CB 0.628 38.670 38.000 0.070 0.000 1.399 257 I HN -0.134 nan 8.210 nan 0.000 0.535 258 K N 5.684 126.116 120.400 0.053 0.000 2.847 258 K HA 0.330 4.650 4.320 0.000 0.000 0.213 258 K C 0.816 177.417 176.600 0.003 0.000 1.174 258 K CA -0.041 56.260 56.287 0.025 0.000 1.095 258 K CB 0.541 33.043 32.500 0.004 0.000 1.581 258 K HN 0.923 nan 8.250 nan 0.000 0.514 259 G N 2.979 111.794 108.800 0.025 0.000 2.258 259 G HA2 -0.254 3.706 3.960 0.000 0.000 0.274 259 G HA3 -0.254 3.706 3.960 0.000 0.000 0.274 259 G C -0.107 174.760 174.900 -0.055 0.000 1.021 259 G CA 0.867 45.956 45.100 -0.018 0.000 0.798 259 G HN 0.695 nan 8.290 nan 0.000 0.507 260 D N -1.196 119.185 120.400 -0.031 0.000 2.945 260 D HA 0.554 5.194 4.640 0.000 0.000 0.366 260 D C 0.645 176.919 176.300 -0.042 0.000 1.352 260 D CA 0.169 54.151 54.000 -0.029 0.000 0.810 260 D CB 0.126 40.919 40.800 -0.013 0.000 1.170 260 D HN 0.731 nan 8.370 nan 0.000 0.461 261 A N 0.987 123.736 122.820 -0.118 0.000 2.388 261 A HA 0.448 4.768 4.320 0.000 0.000 0.257 261 A C 0.830 178.226 177.584 -0.314 0.000 1.095 261 A CA -0.565 51.254 52.037 -0.363 0.000 0.791 261 A CB 0.147 18.692 19.000 -0.759 0.000 1.029 261 A HN 0.538 nan 8.150 nan 0.000 0.489 262 N N 0.232 118.809 118.700 -0.206 0.000 2.194 262 N HA 0.298 5.038 4.740 0.000 0.000 0.231 262 N C -1.173 174.460 175.510 0.206 0.000 1.247 262 N CA -0.251 52.930 53.050 0.218 0.000 0.884 262 N CB 1.018 39.700 38.487 0.324 0.000 1.146 262 N HN 0.225 nan 8.380 nan 0.000 0.516 263 V N 1.739 121.549 119.914 -0.173 0.000 2.559 263 V HA 0.381 4.501 4.120 0.000 0.000 0.289 263 V C -1.607 174.344 176.094 -0.237 0.000 1.036 263 V CA -0.593 61.714 62.300 0.012 0.000 0.887 263 V CB 0.790 32.615 31.823 0.005 0.000 1.022 263 V HN 0.109 nan 8.190 nan 0.000 0.442 264 F N 3.859 123.878 119.950 0.115 0.000 2.347 264 F HA 0.529 5.056 4.527 0.000 0.000 0.366 264 F C 0.229 176.020 175.800 -0.015 0.000 1.107 264 F CA -0.967 56.993 58.000 -0.068 0.000 1.058 264 F CB 1.656 40.494 39.000 -0.269 0.000 1.236 264 F HN 0.178 nan 8.300 nan 0.000 0.456 265 V N 5.027 124.975 119.914 0.057 0.000 2.389 265 V HA 0.168 4.288 4.120 0.000 0.000 0.264 265 V C 0.047 176.167 176.094 0.043 0.000 1.049 265 V CA -0.535 61.830 62.300 0.108 0.000 0.932 265 V CB -0.241 31.597 31.823 0.025 0.000 1.011 265 V HN 0.377 nan 8.190 nan 0.000 0.475 266 F N 7.571 127.497 119.950 -0.041 0.000 2.389 266 F HA 0.344 4.871 4.527 -0.000 0.000 0.337 266 F C -0.554 175.226 175.800 -0.032 0.000 1.112 266 F CA -2.010 55.958 58.000 -0.054 0.000 1.192 266 F CB 0.593 39.545 39.000 -0.080 0.000 1.185 266 F HN 0.344 nan 8.300 nan 0.000 0.552 267 P HA -0.031 nan 4.420 nan 0.000 0.225 267 P C -0.264 177.081 177.300 0.075 0.000 1.156 267 P CA 0.863 63.993 63.100 0.050 0.000 0.787 267 P CB 0.470 32.172 31.700 0.002 0.000 0.802 268 S N -2.098 113.670 115.700 0.113 0.000 2.615 268 S HA 0.260 4.730 4.470 0.000 0.000 0.269 268 S C 0.343 174.987 174.600 0.074 0.000 1.161 268 S CA -0.781 57.468 58.200 0.082 0.000 0.817 268 S CB 0.793 64.033 63.200 0.068 0.000 1.131 268 S HN -0.103 nan 8.310 nan 0.000 0.467 269 L N 1.331 122.579 121.223 0.042 0.000 2.201 269 L HA 0.155 4.495 4.340 0.000 0.000 0.212 269 L C 2.246 179.114 176.870 -0.003 0.000 1.105 269 L CA 1.889 56.738 54.840 0.015 0.000 0.775 269 L CB -0.941 41.130 42.059 0.020 0.000 0.913 269 L HN 0.876 nan 8.230 nan 0.000 0.440 270 E N -0.492 119.717 120.200 0.016 0.000 2.072 270 E HA -0.177 4.173 4.350 0.000 0.000 0.191 270 E C 2.161 178.764 176.600 0.005 0.000 0.985 270 E CA 1.071 57.474 56.400 0.005 0.000 0.801 270 E CB -0.253 29.458 29.700 0.018 0.000 0.750 270 E HN 0.652 nan 8.360 nan 0.000 0.452 271 A N 1.304 124.160 122.820 0.060 0.000 1.872 271 A HA -0.042 4.278 4.320 0.000 0.000 0.214 271 A C 2.456 180.081 177.584 0.069 0.000 1.187 271 A CA 1.560 53.684 52.037 0.144 0.000 0.614 271 A CB -1.124 18.029 19.000 0.255 0.000 0.826 271 A HN 0.340 nan 8.150 nan 0.000 0.442 272 G N -0.098 108.638 108.800 -0.107 0.000 2.418 272 G HA2 -0.319 3.641 3.960 0.000 0.000 0.217 272 G HA3 -0.319 3.641 3.960 0.000 0.000 0.217 272 G C 1.599 176.195 174.900 -0.507 0.000 1.158 272 G CA 1.135 45.803 45.100 -0.720 0.000 0.771 272 G HN 0.579 nan 8.290 nan 0.000 0.545 273 N N 0.546 119.106 118.700 -0.233 0.000 2.080 273 N HA -0.099 4.641 4.740 0.000 0.000 0.189 273 N C 2.278 177.606 175.510 -0.305 0.000 1.036 273 N CA 1.176 54.122 53.050 -0.173 0.000 0.846 273 N CB -0.134 38.301 38.487 -0.088 0.000 1.015 273 N HN 0.153 nan 8.380 nan 0.000 0.423 274 I N 1.283 121.720 120.570 -0.221 0.000 2.335 274 I HA -0.141 4.029 4.170 0.000 0.000 0.251 274 I C 2.510 178.481 176.117 -0.244 0.000 1.129 274 I CA 0.938 62.109 61.300 -0.215 0.000 1.402 274 I CB -1.873 36.056 38.000 -0.118 0.000 1.069 274 I HN 0.168 nan 8.210 nan 0.000 0.424 275 G N 1.730 110.392 108.800 -0.230 0.000 2.552 275 G HA2 -0.342 3.618 3.960 0.000 0.000 0.216 275 G HA3 -0.342 3.618 3.960 0.000 0.000 0.216 275 G C 1.660 176.488 174.900 -0.119 0.000 1.240 275 G CA 1.143 46.149 45.100 -0.157 0.000 0.796 275 G HN 0.496 nan 8.290 nan 0.000 0.568 276 Y N 1.357 121.528 120.300 -0.215 0.000 2.256 276 Y HA -0.020 4.530 4.550 0.000 0.000 0.288 276 Y C 2.549 178.322 175.900 -0.212 0.000 1.155 276 Y CA 1.955 59.944 58.100 -0.185 0.000 1.203 276 Y CB -0.348 37.822 38.460 -0.483 0.000 0.980 276 Y HN 0.175 nan 8.280 nan 0.000 0.530 277 K N 0.587 120.414 120.400 -0.954 0.000 2.097 277 K HA -0.057 4.263 4.320 0.000 0.000 0.205 277 K C 2.100 178.509 176.600 -0.318 0.000 1.050 277 K CA 1.761 57.610 56.287 -0.730 0.000 0.938 277 K CB -0.222 31.849 32.500 -0.716 0.000 0.718 277 K HN 0.414 nan 8.250 nan 0.000 0.442 278 I N 0.947 121.368 120.570 -0.250 0.000 2.252 278 I HA -0.248 3.922 4.170 0.000 0.000 0.245 278 I C 2.486 178.533 176.117 -0.115 0.000 1.102 278 I CA 0.895 62.102 61.300 -0.155 0.000 1.385 278 I CB -0.345 37.567 38.000 -0.147 0.000 1.064 278 I HN 0.137 nan 8.210 nan 0.000 0.414 279 A N 0.246 122.987 122.820 -0.132 0.000 1.908 279 A HA -0.298 4.022 4.320 0.000 0.000 0.218 279 A C 2.295 179.878 177.584 -0.001 0.000 1.181 279 A CA 2.094 54.051 52.037 -0.132 0.000 0.627 279 A CB -0.696 18.167 19.000 -0.228 0.000 0.818 279 A HN 0.556 nan 8.150 nan 0.000 0.445 280 Q N -1.140 118.655 119.800 -0.007 0.000 1.969 280 Q HA -0.180 4.160 4.340 0.000 0.000 0.198 280 Q C 2.228 178.262 176.000 0.056 0.000 0.978 280 Q CA 1.452 57.301 55.803 0.076 0.000 0.830 280 Q CB -0.140 28.644 28.738 0.076 0.000 0.896 280 Q HN 0.414 nan 8.270 nan 0.000 0.431 281 R N 0.088 120.584 120.500 -0.007 0.000 2.115 281 R HA 0.040 4.380 4.340 0.000 0.000 0.230 281 R C 2.079 178.384 176.300 0.007 0.000 1.111 281 R CA 1.146 57.242 56.100 -0.006 0.000 0.976 281 R CB -0.191 30.085 30.300 -0.039 0.000 0.870 281 R HN 0.366 nan 8.270 nan 0.000 0.445 282 L N -2.267 118.960 121.223 0.006 0.000 2.286 282 L HA 0.204 4.544 4.340 0.000 0.000 0.203 282 L C 1.928 178.839 176.870 0.068 0.000 1.068 282 L CA 0.988 55.840 54.840 0.021 0.000 0.811 282 L CB -0.340 41.717 42.059 -0.003 0.000 0.989 282 L HN 0.298 nan 8.230 nan 0.000 0.467 283 G N -0.916 107.955 108.800 0.119 0.000 2.920 283 G HA2 -0.120 3.840 3.960 0.000 0.000 0.208 283 G HA3 -0.120 3.840 3.960 0.000 0.000 0.208 283 G C 0.497 175.561 174.900 0.274 0.000 1.159 283 G CA -0.131 45.124 45.100 0.259 0.000 0.784 283 G HN 0.472 nan 8.290 nan 0.000 0.535 284 N N -0.855 117.942 118.700 0.162 0.000 2.735 284 N HA -0.156 4.584 4.740 0.000 0.000 0.248 284 N C -0.678 174.849 175.510 0.028 0.000 1.083 284 N CA 0.806 53.898 53.050 0.071 0.000 0.703 284 N CB -1.529 36.962 38.487 0.006 0.000 1.005 284 N HN 0.318 nan 8.380 nan 0.000 0.550 285 F N 1.257 121.204 119.950 -0.005 0.000 2.379 285 F HA 0.238 4.765 4.527 -0.000 0.000 0.332 285 F C 1.351 177.140 175.800 -0.019 0.000 1.096 285 F CA -0.521 57.467 58.000 -0.020 0.000 1.105 285 F CB 0.841 39.817 39.000 -0.041 0.000 1.189 285 F HN -0.116 nan 8.300 nan 0.000 0.515 286 E N 1.962 122.234 120.200 0.119 0.000 2.259 286 E HA 0.484 4.834 4.350 0.000 0.000 0.281 286 E C -0.797 175.861 176.600 0.096 0.000 1.037 286 E CA -0.483 55.963 56.400 0.076 0.000 0.854 286 E CB 1.001 30.706 29.700 0.009 0.000 1.051 286 E HN 0.552 nan 8.360 nan 0.000 0.409 287 A N 3.575 126.470 122.820 0.126 0.000 2.273 287 A HA 0.358 4.678 4.320 0.000 0.000 0.315 287 A C -0.434 177.223 177.584 0.120 0.000 1.256 287 A CA -0.642 51.485 52.037 0.151 0.000 0.851 287 A CB 0.938 20.124 19.000 0.310 0.000 1.172 287 A HN 0.445 nan 8.150 nan 0.000 0.508 288 V N 3.440 123.366 119.914 0.019 0.000 2.406 288 V HA 0.441 4.561 4.120 0.000 0.000 0.272 288 V C 1.436 177.343 176.094 -0.310 0.000 1.043 288 V CA 0.371 62.646 62.300 -0.042 0.000 0.915 288 V CB 0.879 32.692 31.823 -0.017 0.000 0.988 288 V HN 1.205 nan 8.190 nan 0.000 0.466 289 G N 7.805 116.429 108.800 -0.293 0.000 3.168 289 G HA2 -0.006 3.954 3.960 0.000 0.000 0.238 289 G HA3 -0.006 3.954 3.960 0.000 0.000 0.238 289 G C -2.169 172.073 174.900 -1.096 0.000 1.256 289 G CA -0.538 44.232 45.100 -0.549 0.000 0.872 289 G HN 0.626 nan 8.290 nan 0.000 0.609 290 P HA 0.095 nan 4.420 nan 0.000 0.264 290 P C -0.432 176.640 177.300 -0.380 0.000 1.193 290 P CA 0.306 62.964 63.100 -0.737 0.000 0.763 290 P CB 0.680 32.249 31.700 -0.218 0.000 0.810 291 I N 4.728 125.123 120.570 -0.290 0.000 2.382 291 I HA 0.274 4.444 4.170 0.000 0.000 0.285 291 I C 0.900 176.987 176.117 -0.049 0.000 1.007 291 I CA -0.920 60.309 61.300 -0.119 0.000 1.142 291 I CB 0.997 38.970 38.000 -0.045 0.000 1.289 291 I HN 0.248 nan 8.210 nan 0.000 0.453 292 L N 6.341 127.541 121.223 -0.037 0.000 2.473 292 L HA 0.246 4.586 4.340 0.000 0.000 0.268 292 L C 0.457 177.329 176.870 0.004 0.000 1.215 292 L CA -0.064 54.767 54.840 -0.014 0.000 0.823 292 L CB 0.444 42.487 42.059 -0.027 0.000 1.099 292 L HN 0.654 nan 8.230 nan 0.000 0.483 293 Q N 0.020 119.827 119.800 0.013 0.000 2.482 293 Q HA 0.531 4.871 4.340 0.000 0.000 0.286 293 Q C 0.071 176.080 176.000 0.015 0.000 1.007 293 Q CA -0.331 55.484 55.803 0.021 0.000 0.801 293 Q CB 1.969 30.733 28.738 0.042 0.000 1.455 293 Q HN 0.731 nan 8.270 nan 0.000 0.398 294 G N 0.272 109.080 108.800 0.014 0.000 2.176 294 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 294 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 294 G C -0.118 174.784 174.900 0.003 0.000 0.979 294 G CA 0.275 45.381 45.100 0.011 0.000 0.641 294 G HN 0.442 nan 8.290 nan 0.000 0.530 295 L N 0.220 121.441 121.223 -0.003 0.000 2.456 295 L HA 0.380 4.720 4.340 0.000 0.000 0.257 295 L C 1.692 178.561 176.870 -0.002 0.000 1.162 295 L CA -0.963 53.872 54.840 -0.008 0.000 0.808 295 L CB 0.298 42.344 42.059 -0.021 0.000 1.136 295 L HN -0.039 nan 8.230 nan 0.000 0.466 296 N N 0.650 119.353 118.700 0.005 0.000 2.142 296 N HA -0.019 4.721 4.740 0.000 0.000 0.186 296 N C -0.081 175.437 175.510 0.012 0.000 1.023 296 N CA 1.425 54.487 53.050 0.018 0.000 0.852 296 N CB 0.038 38.553 38.487 0.047 0.000 0.998 296 N HN 0.432 nan 8.380 nan 0.000 0.424 297 M N -0.111 119.492 119.600 0.006 0.000 2.393 297 M HA 0.366 4.846 4.480 0.000 0.000 0.299 297 M C -2.602 173.677 176.300 -0.035 0.000 1.103 297 M CA -1.831 53.463 55.300 -0.010 0.000 0.910 297 M CB 2.689 35.291 32.600 0.005 0.000 1.659 297 M HN -0.280 nan 8.290 nan 0.000 0.445 298 P HA 0.072 nan 4.420 nan 0.000 0.260 298 P C -1.248 175.998 177.300 -0.090 0.000 1.172 298 P CA 0.099 63.160 63.100 -0.065 0.000 0.760 298 P CB 0.283 31.939 31.700 -0.074 0.000 0.773 299 V N 4.741 124.603 119.914 -0.087 0.000 2.851 299 V HA 0.469 4.589 4.120 0.000 0.000 0.307 299 V C -0.444 175.593 176.094 -0.096 0.000 1.129 299 V CA -0.552 61.683 62.300 -0.108 0.000 0.932 299 V CB 2.480 34.242 31.823 -0.101 0.000 1.024 299 V HN 0.497 nan 8.190 nan 0.000 0.426 300 N N 1.695 120.327 118.700 -0.112 0.000 2.331 300 N HA 0.365 5.105 4.740 0.000 0.000 0.280 300 N C -1.757 173.703 175.510 -0.083 0.000 1.155 300 N CA -0.554 52.441 53.050 -0.092 0.000 0.822 300 N CB 3.007 41.440 38.487 -0.090 0.000 1.619 300 N HN 0.897 nan 8.380 nan 0.000 0.476 301 D N 1.405 121.767 120.400 -0.063 0.000 2.349 301 D HA 0.394 5.034 4.640 0.000 0.000 0.232 301 D C -0.354 175.929 176.300 -0.027 0.000 1.071 301 D CA -0.351 53.627 54.000 -0.036 0.000 0.832 301 D CB 0.838 41.627 40.800 -0.020 0.000 1.086 301 D HN 0.272 nan 8.370 nan 0.000 0.504 302 L N 2.308 123.530 121.223 -0.003 0.000 2.439 302 L HA 0.292 4.632 4.340 0.000 0.000 0.261 302 L C 0.732 177.620 176.870 0.031 0.000 1.153 302 L CA -0.620 54.228 54.840 0.014 0.000 0.808 302 L CB 1.367 43.449 42.059 0.038 0.000 1.126 302 L HN 0.397 nan 8.230 nan 0.000 0.460 303 S N 1.030 116.752 115.700 0.037 0.000 2.565 303 S HA 0.291 4.761 4.470 0.000 0.000 0.274 303 S C 0.079 174.710 174.600 0.051 0.000 1.309 303 S CA -0.625 57.607 58.200 0.053 0.000 1.043 303 S CB 0.728 63.968 63.200 0.066 0.000 0.939 303 S HN 0.484 nan 8.310 nan 0.000 0.504 304 R N 2.282 122.813 120.500 0.050 0.000 2.827 304 R HA 0.380 4.720 4.340 0.000 0.000 0.269 304 R C 1.285 177.608 176.300 0.038 0.000 1.048 304 R CA 1.389 57.512 56.100 0.039 0.000 1.173 304 R CB -0.141 30.179 30.300 0.032 0.000 1.070 304 R HN 1.033 nan 8.270 nan 0.000 0.498 305 G N 1.569 110.387 108.800 0.029 0.000 2.393 305 G HA2 -0.306 3.654 3.960 0.000 0.000 0.299 305 G HA3 -0.306 3.654 3.960 0.000 0.000 0.299 305 G C 0.350 175.272 174.900 0.037 0.000 0.990 305 G CA 0.448 45.566 45.100 0.029 0.000 1.118 305 G HN 0.788 nan 8.290 nan 0.000 0.513 306 C N -1.209 118.115 119.300 0.039 0.000 2.576 306 C HA 0.869 5.329 4.460 0.000 0.000 0.394 306 C C 0.696 175.709 174.990 0.039 0.000 1.876 306 C CA -1.270 57.775 59.018 0.044 0.000 1.858 306 C CB 1.509 29.277 27.740 0.048 0.000 1.943 306 C HN 0.649 nan 8.230 nan 0.000 0.479 307 N N -0.420 118.305 118.700 0.042 0.000 2.370 307 N HA 0.429 5.169 4.740 0.000 0.000 0.303 307 N C 0.743 176.273 175.510 0.034 0.000 1.103 307 N CA 0.258 53.328 53.050 0.034 0.000 0.848 307 N CB 2.198 40.707 38.487 0.037 0.000 1.235 307 N HN 0.909 nan 8.380 nan 0.000 0.496 308 A N 2.442 125.276 122.820 0.023 0.000 1.972 308 A HA -0.148 4.172 4.320 0.000 0.000 0.219 308 A C 1.721 179.326 177.584 0.035 0.000 1.169 308 A CA 1.438 53.489 52.037 0.024 0.000 0.635 308 A CB -0.428 18.575 19.000 0.005 0.000 0.810 308 A HN 0.885 nan 8.150 nan 0.000 0.446 309 E N -0.470 119.737 120.200 0.012 0.000 2.285 309 E HA -0.163 4.187 4.350 0.000 0.000 0.194 309 E C 0.861 177.480 176.600 0.031 0.000 0.997 309 E CA 0.808 57.205 56.400 -0.005 0.000 0.845 309 E CB -0.059 29.613 29.700 -0.048 0.000 0.782 309 E HN 0.533 nan 8.360 nan 0.000 0.491 310 D N 0.122 120.545 120.400 0.039 0.000 2.117 310 D HA -0.128 4.512 4.640 0.000 0.000 0.198 310 D C 2.054 178.380 176.300 0.043 0.000 0.982 310 D CA 0.893 54.917 54.000 0.039 0.000 0.828 310 D CB 0.006 40.837 40.800 0.050 0.000 0.967 310 D HN 0.104 nan 8.370 nan 0.000 0.464 311 V N 0.776 120.735 119.914 0.075 0.000 2.287 311 V HA -0.284 3.836 4.120 0.000 0.000 0.248 311 V C 2.265 178.435 176.094 0.126 0.000 1.053 311 V CA 1.525 63.892 62.300 0.113 0.000 1.027 311 V CB -0.847 31.051 31.823 0.126 0.000 0.646 311 V HN 0.182 nan 8.190 nan 0.000 0.447 312 Y N 1.888 122.171 120.300 -0.027 0.000 2.081 312 Y HA -0.283 4.267 4.550 0.000 0.000 0.280 312 Y C 2.635 178.450 175.900 -0.143 0.000 1.163 312 Y CA 2.279 60.340 58.100 -0.065 0.000 1.135 312 Y CB -0.231 38.170 38.460 -0.098 0.000 0.970 312 Y HN 0.288 nan 8.280 nan 0.000 0.498 313 N N 0.324 119.014 118.700 -0.017 0.000 2.188 313 N HA -0.179 4.561 4.740 0.000 0.000 0.184 313 N C 2.009 177.371 175.510 -0.246 0.000 1.018 313 N CA 1.247 54.059 53.050 -0.395 0.000 0.858 313 N CB -0.513 37.390 38.487 -0.974 0.000 0.989 313 N HN 0.426 nan 8.380 nan 0.000 0.426 314 L N 0.972 122.133 121.223 -0.104 0.000 2.083 314 L HA -0.120 4.220 4.340 0.000 0.000 0.209 314 L C 2.202 179.022 176.870 -0.083 0.000 1.083 314 L CA 1.018 55.828 54.840 -0.051 0.000 0.752 314 L CB -0.363 41.678 42.059 -0.030 0.000 0.899 314 L HN 0.106 nan 8.230 nan 0.000 0.433 315 A N -0.188 122.578 122.820 -0.089 0.000 1.933 315 A HA -0.197 4.123 4.320 0.000 0.000 0.218 315 A C 2.156 179.649 177.584 -0.151 0.000 1.175 315 A CA 1.288 53.262 52.037 -0.105 0.000 0.628 315 A CB -0.563 18.448 19.000 0.018 0.000 0.814 315 A HN 0.440 nan 8.150 nan 0.000 0.444 316 L N -1.216 119.887 121.223 -0.199 0.000 2.056 316 L HA -0.177 4.163 4.340 0.000 0.000 0.207 316 L C 2.440 179.251 176.870 -0.098 0.000 1.078 316 L CA 1.039 55.779 54.840 -0.167 0.000 0.749 316 L CB -0.471 41.488 42.059 -0.168 0.000 0.901 316 L HN 0.308 nan 8.230 nan 0.000 0.433 317 I N -0.361 120.175 120.570 -0.056 0.000 2.202 317 I HA -0.250 3.920 4.170 0.000 0.000 0.242 317 I C 2.525 178.604 176.117 -0.062 0.000 1.091 317 I CA 1.640 62.925 61.300 -0.024 0.000 1.368 317 I CB -0.520 37.541 38.000 0.101 0.000 1.058 317 I HN 0.162 nan 8.210 nan 0.000 0.410 318 T N 0.463 114.971 114.554 -0.076 0.000 2.720 318 T HA -0.195 4.155 4.350 0.000 0.000 0.268 318 T C 2.009 176.649 174.700 -0.100 0.000 1.037 318 T CA 1.464 63.506 62.100 -0.097 0.000 1.144 318 T CB -0.530 68.250 68.868 -0.146 0.000 0.864 318 T HN 0.439 nan 8.240 nan 0.000 0.444 319 A N 1.422 124.180 122.820 -0.104 0.000 1.898 319 A HA 0.229 4.549 4.320 0.000 0.000 0.216 319 A C 2.673 180.208 177.584 -0.083 0.000 1.181 319 A CA 1.693 53.675 52.037 -0.092 0.000 0.620 319 A CB -1.106 17.839 19.000 -0.093 0.000 0.819 319 A HN 0.503 nan 8.150 nan 0.000 0.442 320 A N -0.527 122.238 122.820 -0.093 0.000 1.883 320 A HA -0.243 4.077 4.320 0.000 0.000 0.217 320 A C 2.103 179.635 177.584 -0.085 0.000 1.186 320 A CA 1.679 53.655 52.037 -0.100 0.000 0.624 320 A CB -0.657 18.252 19.000 -0.151 0.000 0.822 320 A HN 0.644 nan 8.150 nan 0.000 0.444 321 Q N -0.787 118.967 119.800 -0.077 0.000 2.181 321 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 321 Q C 2.361 178.333 176.000 -0.047 0.000 0.980 321 Q CA 1.303 57.074 55.803 -0.054 0.000 0.862 321 Q CB -0.358 28.355 28.738 -0.043 0.000 0.905 321 Q HN 0.722 nan 8.270 nan 0.000 0.429 322 A N 0.830 123.617 122.820 -0.055 0.000 1.872 322 A HA -0.008 4.312 4.320 0.000 0.000 0.214 322 A C 1.321 178.881 177.584 -0.041 0.000 1.187 322 A CA 0.289 52.297 52.037 -0.048 0.000 0.614 322 A CB -0.532 18.435 19.000 -0.056 0.000 0.826 322 A HN 0.200 nan 8.150 nan 0.000 0.442 323 L N 0.000 121.196 121.223 -0.045 0.000 2.949 323 L HA 0.000 4.340 4.340 0.000 0.000 0.249 323 L CA 0.000 54.817 54.840 -0.039 0.000 0.813 323 L CB 0.000 42.033 42.059 -0.044 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502