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 1wyz_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETALYLLPVT LGDTPLEQVL PSYNTEIIRG IRHFIVEDVR SARRFLKKVD DATA SEQUENCE REIDIDSLTF YPLNKHTSPE DISGYLKPLA GGASXGVISE XXXXXXXDPG DATA SEQUENCE ADVVAIAQRQ KLKVIPLVGP SSIILSVXAS GFNGQSFAFH GYLPIEPGER DATA SEQUENCE AKKLKTLEQR VYAESQTQLF IETPYRNHKX IEDILQNCRP QTKLCIAANI DATA SEQUENCE TCEGEFIQTR TVKDWKGHIP XXXKIPCIFL LYK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.710 176.600 0.183 0.000 1.382 2 E CA 0.000 56.532 56.400 0.219 0.000 0.976 2 E CB 0.000 29.778 29.700 0.130 0.000 0.812 3 T N 1.196 115.792 114.554 0.071 0.000 2.771 3 T HA 0.619 4.969 4.350 0.000 0.000 0.277 3 T C -0.248 174.431 174.700 -0.036 0.000 0.919 3 T CA 0.843 62.961 62.100 0.029 0.000 1.163 3 T CB -0.518 68.353 68.868 0.004 0.000 0.876 3 T HN 0.531 nan 8.240 nan 0.000 0.545 4 A N 4.512 127.296 122.820 -0.061 0.000 2.410 4 A HA 0.585 4.905 4.320 0.000 0.000 0.300 4 A C -1.651 175.844 177.584 -0.148 0.000 1.077 4 A CA -0.926 51.009 52.037 -0.169 0.000 0.610 4 A CB 0.537 19.337 19.000 -0.333 0.000 1.371 4 A HN 0.791 nan 8.150 nan 0.000 0.510 5 L N 1.284 122.409 121.223 -0.163 0.000 2.270 5 L HA 0.604 4.944 4.340 0.000 0.000 0.286 5 L C -1.502 175.315 176.870 -0.089 0.000 1.059 5 L CA -0.112 54.687 54.840 -0.068 0.000 0.839 5 L CB -0.454 41.583 42.059 -0.037 0.000 1.221 5 L HN 0.487 nan 8.230 nan 0.000 0.431 6 Y N 5.132 125.430 120.300 -0.004 0.000 2.393 6 Y HA 0.287 4.837 4.550 0.000 0.000 0.338 6 Y C -0.076 175.847 175.900 0.040 0.000 1.029 6 Y CA -0.412 57.699 58.100 0.018 0.000 1.239 6 Y CB 0.834 39.300 38.460 0.009 0.000 1.170 6 Y HN 0.352 nan 8.280 nan 0.000 0.515 7 L N 5.982 127.310 121.223 0.174 0.000 2.312 7 L HA 0.195 4.535 4.340 0.000 0.000 0.287 7 L C -0.402 176.550 176.870 0.136 0.000 1.091 7 L CA -0.225 54.690 54.840 0.125 0.000 0.846 7 L CB -0.345 41.760 42.059 0.077 0.000 1.219 7 L HN 0.475 nan 8.230 nan 0.000 0.439 8 L N 6.825 128.131 121.223 0.138 0.000 2.278 8 L HA 0.385 4.725 4.340 0.000 0.000 0.287 8 L C -1.857 175.026 176.870 0.022 0.000 1.072 8 L CA -1.601 53.309 54.840 0.117 0.000 0.819 8 L CB 0.596 42.764 42.059 0.182 0.000 1.176 8 L HN 0.384 nan 8.230 nan 0.000 0.435 9 P HA 0.309 nan 4.420 nan 0.000 0.281 9 P C -0.554 176.673 177.300 -0.123 0.000 1.249 9 P CA -0.354 62.718 63.100 -0.045 0.000 0.810 9 P CB 2.127 33.826 31.700 -0.001 0.000 1.008 10 V N -1.282 118.500 119.914 -0.220 0.000 3.229 10 V HA 0.705 4.825 4.120 0.000 0.000 0.310 10 V C 0.344 176.395 176.094 -0.072 0.000 1.206 10 V CA -0.818 61.305 62.300 -0.295 0.000 1.051 10 V CB 0.618 32.092 31.823 -0.581 0.000 1.183 10 V HN 0.684 nan 8.190 nan 0.000 0.466 11 T N -0.867 113.689 114.554 0.003 0.000 2.918 11 T HA 0.331 4.681 4.350 0.000 0.000 0.302 11 T C 0.703 175.397 174.700 -0.010 0.000 1.045 11 T CA -0.170 61.945 62.100 0.024 0.000 1.114 11 T CB 0.967 69.871 68.868 0.061 0.000 0.965 11 T HN 0.571 nan 8.240 nan 0.000 0.540 12 L N 2.199 123.415 121.223 -0.011 0.000 2.156 12 L HA 0.332 4.672 4.340 0.000 0.000 0.208 12 L C 1.540 178.405 176.870 -0.009 0.000 1.095 12 L CA 1.877 56.705 54.840 -0.021 0.000 0.770 12 L CB -1.038 41.004 42.059 -0.029 0.000 0.914 12 L HN 1.100 nan 8.230 nan 0.000 0.439 13 G N -2.442 106.360 108.800 0.003 0.000 3.137 13 G HA2 0.204 4.164 3.960 0.000 0.000 0.196 13 G HA3 0.204 4.164 3.960 0.000 0.000 0.196 13 G C -1.348 173.563 174.900 0.018 0.000 1.135 13 G CA -0.128 44.978 45.100 0.009 0.000 0.803 13 G HN -0.031 nan 8.290 nan 0.000 0.619 14 D N 0.984 121.395 120.400 0.018 0.000 2.500 14 D HA 0.496 5.136 4.640 0.000 0.000 0.219 14 D C 0.253 176.565 176.300 0.019 0.000 1.137 14 D CA -0.087 53.925 54.000 0.021 0.000 0.946 14 D CB -0.105 40.705 40.800 0.017 0.000 1.022 14 D HN 0.528 nan 8.370 nan 0.000 0.518 15 T N 0.190 114.758 114.554 0.024 0.000 2.864 15 T HA 0.638 4.988 4.350 0.000 0.000 0.299 15 T C -2.802 171.913 174.700 0.024 0.000 1.166 15 T CA -2.161 59.952 62.100 0.020 0.000 1.007 15 T CB 1.330 70.208 68.868 0.018 0.000 1.219 15 T HN -0.096 nan 8.240 nan 0.000 0.506 16 P HA 0.245 nan 4.420 nan 0.000 0.267 16 P C 0.783 178.096 177.300 0.022 0.000 1.209 16 P CA -0.453 62.655 63.100 0.013 0.000 0.763 16 P CB 0.290 31.994 31.700 0.006 0.000 0.816 17 L N 3.351 124.589 121.223 0.025 0.000 2.137 17 L HA -0.243 4.097 4.340 0.000 0.000 0.213 17 L C 2.212 179.103 176.870 0.036 0.000 1.085 17 L CA 1.845 56.711 54.840 0.044 0.000 0.760 17 L CB -1.016 41.055 42.059 0.021 0.000 0.893 17 L HN 0.509 nan 8.230 nan 0.000 0.434 18 E N -0.676 119.534 120.200 0.017 0.000 2.478 18 E HA -0.251 4.099 4.350 0.000 0.000 0.198 18 E C 1.812 178.422 176.600 0.018 0.000 1.046 18 E CA 0.683 57.093 56.400 0.016 0.000 0.870 18 E CB -0.450 29.254 29.700 0.006 0.000 0.818 18 E HN 0.681 nan 8.360 nan 0.000 0.527 19 Q N 1.229 121.040 119.800 0.018 0.000 2.331 19 Q HA -0.029 4.311 4.340 0.000 0.000 0.203 19 Q C 1.715 177.724 176.000 0.015 0.000 0.944 19 Q CA 1.393 57.204 55.803 0.013 0.000 0.892 19 Q CB 0.489 29.233 28.738 0.010 0.000 0.983 19 Q HN 0.307 nan 8.270 nan 0.000 0.482 20 V N -3.026 116.903 119.914 0.025 0.000 3.382 20 V HA 0.402 4.522 4.120 0.000 0.000 0.296 20 V C 0.005 176.123 176.094 0.040 0.000 1.529 20 V CA -0.359 61.956 62.300 0.025 0.000 1.048 20 V CB 0.397 32.233 31.823 0.021 0.000 0.878 20 V HN -0.026 nan 8.190 nan 0.000 0.442 21 L N 1.551 122.805 121.223 0.053 0.000 2.386 21 L HA 0.690 5.030 4.340 0.000 0.000 0.271 21 L C -2.700 174.211 176.870 0.067 0.000 0.993 21 L CA -1.792 53.091 54.840 0.071 0.000 0.819 21 L CB 2.380 44.501 42.059 0.102 0.000 1.294 21 L HN -0.043 nan 8.230 nan 0.000 0.414 22 P HA 0.084 nan 4.420 nan 0.000 0.271 22 P C 0.515 177.875 177.300 0.100 0.000 1.216 22 P CA -0.326 62.830 63.100 0.092 0.000 0.776 22 P CB 1.036 32.810 31.700 0.123 0.000 0.881 23 S N 1.601 117.353 115.700 0.086 0.000 2.469 23 S HA -0.245 4.225 4.470 0.000 0.000 0.238 23 S C 1.787 176.445 174.600 0.096 0.000 0.998 23 S CA 0.622 58.863 58.200 0.068 0.000 0.957 23 S CB -1.228 62.002 63.200 0.050 0.000 0.764 23 S HN 0.480 nan 8.310 nan 0.000 0.514 24 Y N 3.631 123.933 120.300 0.004 0.000 2.224 24 Y HA -0.132 4.418 4.550 0.000 0.000 0.289 24 Y C 1.699 177.592 175.900 -0.012 0.000 1.146 24 Y CA 1.674 59.773 58.100 -0.001 0.000 1.182 24 Y CB -0.893 37.574 38.460 0.011 0.000 0.983 24 Y HN 0.229 nan 8.280 nan 0.000 0.524 25 N N -0.701 117.994 118.700 -0.010 0.000 2.272 25 N HA -0.152 4.588 4.740 0.000 0.000 0.185 25 N C 1.645 177.081 175.510 -0.123 0.000 1.014 25 N CA 1.947 54.943 53.050 -0.090 0.000 0.870 25 N CB -0.716 37.802 38.487 0.052 0.000 0.975 25 N HN 0.395 nan 8.380 nan 0.000 0.433 26 T N 0.436 114.940 114.554 -0.083 0.000 2.904 26 T HA -0.016 4.334 4.350 0.000 0.000 0.267 26 T C 1.565 176.190 174.700 -0.124 0.000 1.059 26 T CA 0.813 62.861 62.100 -0.087 0.000 1.137 26 T CB -0.092 68.738 68.868 -0.062 0.000 0.879 26 T HN 0.344 nan 8.240 nan 0.000 0.467 27 E N 0.962 121.063 120.200 -0.166 0.000 2.051 27 E HA -0.119 4.231 4.350 0.000 0.000 0.192 27 E C 2.240 178.690 176.600 -0.250 0.000 0.991 27 E CA 1.413 57.705 56.400 -0.180 0.000 0.799 27 E CB -0.354 29.241 29.700 -0.174 0.000 0.748 27 E HN 0.653 nan 8.360 nan 0.000 0.449 28 I N -1.134 119.186 120.570 -0.416 0.000 2.500 28 I HA -0.108 4.062 4.170 0.000 0.000 0.252 28 I C 2.047 177.979 176.117 -0.307 0.000 1.142 28 I CA 1.150 62.164 61.300 -0.477 0.000 1.451 28 I CB -0.234 37.230 38.000 -0.893 0.000 1.093 28 I HN -0.017 nan 8.210 nan 0.000 0.430 29 I N 0.934 121.391 120.570 -0.188 0.000 2.208 29 I HA -0.253 3.917 4.170 0.000 0.000 0.245 29 I C 2.713 178.844 176.117 0.023 0.000 1.097 29 I CA 1.431 62.729 61.300 -0.003 0.000 1.363 29 I CB -0.409 37.621 38.000 0.050 0.000 1.051 29 I HN 0.192 nan 8.210 nan 0.000 0.413 30 R N 0.437 120.912 120.500 -0.042 0.000 2.211 30 R HA -0.149 4.191 4.340 0.000 0.000 0.240 30 R C 2.262 178.545 176.300 -0.029 0.000 1.144 30 R CA 1.293 57.376 56.100 -0.028 0.000 0.992 30 R CB -0.522 29.748 30.300 -0.050 0.000 0.869 30 R HN 0.500 nan 8.270 nan 0.000 0.462 31 G N 1.074 109.834 108.800 -0.068 0.000 2.408 31 G HA2 -0.019 3.941 3.960 0.000 0.000 0.213 31 G HA3 -0.019 3.941 3.960 0.000 0.000 0.213 31 G C 0.664 175.524 174.900 -0.067 0.000 1.177 31 G CA -0.229 44.830 45.100 -0.068 0.000 0.802 31 G HN 0.006 nan 8.290 nan 0.000 0.533 32 I N 1.279 121.781 120.570 -0.114 0.000 2.752 32 I HA 0.051 4.221 4.170 0.000 0.000 0.289 32 I C 1.220 177.185 176.117 -0.254 0.000 1.197 32 I CA 0.663 61.815 61.300 -0.245 0.000 1.432 32 I CB 0.769 38.471 38.000 -0.495 0.000 1.359 32 I HN 0.254 nan 8.210 nan 0.000 0.571 33 R N 3.811 124.185 120.500 -0.210 0.000 2.344 33 R HA 0.127 4.467 4.340 0.000 0.000 0.209 33 R C -0.476 175.526 176.300 -0.496 0.000 0.886 33 R CA 0.005 55.966 56.100 -0.231 0.000 1.040 33 R CB 0.320 30.516 30.300 -0.173 0.000 1.114 33 R HN 0.621 nan 8.270 nan 0.000 0.547 34 H N -0.595 118.158 119.070 -0.529 0.000 2.589 34 H HA 0.359 4.915 4.556 0.000 0.000 0.335 34 H C -1.147 173.804 175.328 -0.630 0.000 1.019 34 H CA -0.726 55.061 56.048 -0.435 0.000 1.213 34 H CB 0.732 30.415 29.762 -0.131 0.000 1.472 34 H HN -0.145 nan 8.280 nan 0.000 0.508 35 F N 2.171 122.020 119.950 -0.167 0.000 2.522 35 F HA 0.457 4.984 4.527 0.000 0.000 0.324 35 F C -0.195 175.628 175.800 0.038 0.000 1.077 35 F CA -1.007 56.961 58.000 -0.054 0.000 0.944 35 F CB 1.535 40.477 39.000 -0.097 0.000 1.175 35 F HN 0.319 nan 8.300 nan 0.000 0.468 36 I N 4.131 124.855 120.570 0.256 0.000 2.355 36 I HA 0.486 4.656 4.170 0.000 0.000 0.288 36 I C -0.439 175.782 176.117 0.174 0.000 0.999 36 I CA -0.641 60.769 61.300 0.182 0.000 1.163 36 I CB 1.231 39.318 38.000 0.145 0.000 1.316 36 I HN 0.428 nan 8.210 nan 0.000 0.454 37 V N 3.102 123.102 119.914 0.145 0.000 3.102 37 V HA 0.568 4.688 4.120 0.000 0.000 0.312 37 V C 0.498 176.637 176.094 0.076 0.000 1.135 37 V CA -0.726 61.645 62.300 0.118 0.000 1.022 37 V CB 2.210 34.119 31.823 0.143 0.000 1.056 37 V HN 0.679 nan 8.190 nan 0.000 0.436 38 E N 0.365 120.597 120.200 0.053 0.000 2.478 38 E HA 0.184 4.534 4.350 0.000 0.000 0.194 38 E C -0.563 176.055 176.600 0.030 0.000 1.045 38 E CA 0.872 57.298 56.400 0.043 0.000 0.868 38 E CB 0.351 30.070 29.700 0.033 0.000 0.885 38 E HN 0.877 nan 8.360 nan 0.000 0.505 39 D N -1.037 119.375 120.400 0.019 0.000 2.301 39 D HA -0.056 4.584 4.640 0.000 0.000 0.187 39 D C 0.095 176.374 176.300 -0.035 0.000 1.264 39 D CA -0.212 53.784 54.000 -0.005 0.000 0.849 39 D CB 1.049 41.842 40.800 -0.012 0.000 1.828 39 D HN -0.142 nan 8.370 nan 0.000 0.526 40 V N 5.383 125.254 119.914 -0.070 0.000 2.469 40 V HA -0.171 3.949 4.120 0.000 0.000 0.251 40 V C 2.068 178.021 176.094 -0.234 0.000 1.064 40 V CA 1.851 64.033 62.300 -0.198 0.000 1.066 40 V CB -0.298 31.366 31.823 -0.265 0.000 0.667 40 V HN 0.561 nan 8.190 nan 0.000 0.461 41 R N -0.105 120.309 120.500 -0.144 0.000 2.109 41 R HA -0.163 4.177 4.340 0.000 0.000 0.227 41 R C 2.614 178.859 176.300 -0.092 0.000 1.132 41 R CA 1.893 57.920 56.100 -0.121 0.000 0.907 41 R CB -1.207 29.047 30.300 -0.076 0.000 0.825 41 R HN 0.556 nan 8.270 nan 0.000 0.432 42 S N 0.354 116.022 115.700 -0.054 0.000 2.374 42 S HA -0.195 4.275 4.470 0.000 0.000 0.227 42 S C 2.073 176.676 174.600 0.006 0.000 1.037 42 S CA 1.457 59.644 58.200 -0.021 0.000 1.024 42 S CB -0.197 62.989 63.200 -0.023 0.000 0.861 42 S HN 0.459 nan 8.310 nan 0.000 0.456 43 A N 1.752 124.559 122.820 -0.022 0.000 1.858 43 A HA -0.093 4.227 4.320 0.000 0.000 0.216 43 A C 2.250 179.854 177.584 0.033 0.000 1.190 43 A CA 1.762 53.813 52.037 0.024 0.000 0.617 43 A CB -0.896 18.127 19.000 0.038 0.000 0.827 43 A HN 0.643 nan 8.150 nan 0.000 0.443 44 R N -0.392 120.020 120.500 -0.146 0.000 2.083 44 R HA -0.150 4.190 4.340 0.000 0.000 0.237 44 R C 2.445 178.697 176.300 -0.079 0.000 1.137 44 R CA 1.698 57.675 56.100 -0.204 0.000 0.951 44 R CB -0.266 29.769 30.300 -0.441 0.000 0.851 44 R HN 0.554 nan 8.270 nan 0.000 0.434 45 R N -0.531 119.937 120.500 -0.054 0.000 2.091 45 R HA -0.189 4.151 4.340 0.000 0.000 0.238 45 R C 2.246 178.556 176.300 0.017 0.000 1.136 45 R CA 1.765 57.852 56.100 -0.023 0.000 0.959 45 R CB -0.637 29.658 30.300 -0.008 0.000 0.856 45 R HN 0.260 nan 8.270 nan 0.000 0.437 46 F N 1.819 121.721 119.950 -0.081 0.000 2.069 46 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 46 F C 1.885 177.638 175.800 -0.078 0.000 1.113 46 F CA 1.491 59.449 58.000 -0.069 0.000 1.214 46 F CB -0.338 38.622 39.000 -0.067 0.000 0.978 46 F HN -0.111 nan 8.300 nan 0.000 0.474 47 L N 0.099 121.197 121.223 -0.208 0.000 2.265 47 L HA -0.211 4.129 4.340 0.000 0.000 0.215 47 L C 2.504 179.210 176.870 -0.273 0.000 1.117 47 L CA 0.957 55.596 54.840 -0.335 0.000 0.782 47 L CB -0.709 41.231 42.059 -0.198 0.000 0.914 47 L HN 0.098 nan 8.230 nan 0.000 0.441 48 K N 0.139 120.425 120.400 -0.189 0.000 2.057 48 K HA -0.127 4.193 4.320 0.000 0.000 0.206 48 K C 2.120 178.620 176.600 -0.167 0.000 1.050 48 K CA 0.943 57.147 56.287 -0.138 0.000 0.935 48 K CB -0.066 32.380 32.500 -0.091 0.000 0.715 48 K HN 0.073 nan 8.250 nan 0.000 0.439 49 K N 1.278 121.549 120.400 -0.215 0.000 2.217 49 K HA -0.029 4.291 4.320 0.000 0.000 0.202 49 K C 1.934 178.371 176.600 -0.271 0.000 1.051 49 K CA 0.509 56.674 56.287 -0.203 0.000 0.952 49 K CB 0.042 32.442 32.500 -0.167 0.000 0.736 49 K HN -0.082 nan 8.250 nan 0.000 0.453 50 V N 0.414 120.072 119.914 -0.427 0.000 2.379 50 V HA -0.088 4.032 4.120 0.000 0.000 0.245 50 V C 0.777 176.742 176.094 -0.216 0.000 1.044 50 V CA 1.132 63.197 62.300 -0.391 0.000 1.036 50 V CB -0.111 31.390 31.823 -0.536 0.000 0.664 50 V HN 0.256 nan 8.190 nan 0.000 0.453 51 D N -2.068 118.222 120.400 -0.183 0.000 2.931 51 D HA 0.286 4.926 4.640 0.000 0.000 0.215 51 D C 0.419 176.664 176.300 -0.093 0.000 1.297 51 D CA -0.516 53.415 54.000 -0.114 0.000 0.892 51 D CB 1.875 42.619 40.800 -0.092 0.000 1.642 51 D HN -0.245 nan 8.370 nan 0.000 0.560 52 R N 1.439 121.896 120.500 -0.070 0.000 2.092 52 R HA -0.027 4.313 4.340 0.000 0.000 0.231 52 R C 1.489 177.763 176.300 -0.043 0.000 1.119 52 R CA 1.129 57.195 56.100 -0.055 0.000 0.970 52 R CB 0.054 30.327 30.300 -0.045 0.000 0.864 52 R HN 0.364 nan 8.270 nan 0.000 0.440 53 E N -0.022 120.155 120.200 -0.039 0.000 2.268 53 E HA -0.022 4.328 4.350 0.000 0.000 0.195 53 E C -0.177 176.410 176.600 -0.023 0.000 0.995 53 E CA 0.351 56.734 56.400 -0.028 0.000 0.836 53 E CB 0.074 29.758 29.700 -0.026 0.000 0.763 53 E HN 0.057 nan 8.360 nan 0.000 0.491 54 I N 2.767 123.320 120.570 -0.029 0.000 2.705 54 I HA -0.086 4.085 4.170 0.000 0.000 0.291 54 I C 0.088 176.204 176.117 -0.002 0.000 1.146 54 I CA 0.065 61.356 61.300 -0.014 0.000 1.383 54 I CB -1.070 36.916 38.000 -0.023 0.000 1.454 54 I HN 0.019 nan 8.210 nan 0.000 0.581 55 D N 6.846 127.249 120.400 0.005 0.000 2.368 55 D HA -0.039 4.601 4.640 0.000 0.000 0.268 55 D C 1.489 177.813 176.300 0.039 0.000 1.298 55 D CA -0.144 53.863 54.000 0.012 0.000 0.938 55 D CB 0.422 41.226 40.800 0.006 0.000 1.101 55 D HN 0.542 nan 8.370 nan 0.000 0.509 56 I N 0.133 120.735 120.570 0.053 0.000 3.492 56 I HA 0.050 4.220 4.170 0.000 0.000 0.305 56 I C 0.878 177.074 176.117 0.132 0.000 1.256 56 I CA 0.282 61.658 61.300 0.126 0.000 1.244 56 I CB -0.098 37.948 38.000 0.077 0.000 1.001 56 I HN 0.115 nan 8.210 nan 0.000 0.536 57 D N 1.625 122.068 120.400 0.072 0.000 2.328 57 D HA -0.024 4.616 4.640 0.000 0.000 0.226 57 D C 1.454 177.781 176.300 0.046 0.000 1.066 57 D CA 0.550 54.581 54.000 0.052 0.000 0.861 57 D CB 0.230 41.042 40.800 0.021 0.000 0.912 57 D HN 0.517 nan 8.370 nan 0.000 0.521 58 S N 0.413 116.144 115.700 0.052 0.000 2.667 58 S HA 0.067 4.537 4.470 0.000 0.000 0.251 58 S C 0.729 175.295 174.600 -0.057 0.000 1.075 58 S CA -0.702 57.471 58.200 -0.044 0.000 1.130 58 S CB -0.495 62.652 63.200 -0.088 0.000 0.795 58 S HN 0.128 nan 8.310 nan 0.000 0.462 59 L N 3.573 124.859 121.223 0.105 0.000 2.843 59 L HA 0.158 4.498 4.340 0.000 0.000 0.296 59 L C 0.758 177.636 176.870 0.014 0.000 1.228 59 L CA 0.995 55.973 54.840 0.230 0.000 1.188 59 L CB -1.051 41.099 42.059 0.151 0.000 1.475 59 L HN 0.580 nan 8.230 nan 0.000 0.433 60 T N -0.568 113.872 114.554 -0.190 0.000 3.332 60 T HA 0.283 4.633 4.350 0.000 0.000 0.304 60 T C 0.199 174.489 174.700 -0.684 0.000 0.971 60 T CA -0.416 61.405 62.100 -0.466 0.000 0.954 60 T CB -0.791 67.751 68.868 -0.543 0.000 1.175 60 T HN 0.147 nan 8.240 nan 0.000 0.519 61 F N 2.835 122.585 119.950 -0.333 0.000 2.557 61 F HA 0.368 4.895 4.527 0.000 0.000 0.384 61 F C 0.053 175.638 175.800 -0.358 0.000 1.057 61 F CA -1.021 56.844 58.000 -0.225 0.000 1.169 61 F CB -0.266 38.678 39.000 -0.093 0.000 1.070 61 F HN 0.168 nan 8.300 nan 0.000 0.554 62 Y N 4.055 124.349 120.300 -0.010 0.000 2.367 62 Y HA 0.369 4.919 4.550 0.000 0.000 0.342 62 Y C -2.157 173.556 175.900 -0.311 0.000 0.979 62 Y CA -3.396 54.491 58.100 -0.354 0.000 1.161 62 Y CB 0.466 38.385 38.460 -0.902 0.000 1.155 62 Y HN 0.391 nan 8.280 nan 0.000 0.503 63 P HA 0.085 nan 4.420 nan 0.000 0.271 63 P C -0.872 176.460 177.300 0.054 0.000 1.216 63 P CA 0.053 63.171 63.100 0.029 0.000 0.771 63 P CB 0.775 32.520 31.700 0.074 0.000 0.864 64 L N 4.137 125.412 121.223 0.087 0.000 2.401 64 L HA 0.514 4.854 4.340 0.000 0.000 0.266 64 L C -0.636 176.304 176.870 0.116 0.000 0.991 64 L CA -0.374 54.550 54.840 0.140 0.000 0.818 64 L CB 2.023 44.157 42.059 0.124 0.000 1.321 64 L HN 0.378 nan 8.230 nan 0.000 0.413 65 N N 1.476 120.251 118.700 0.126 0.000 2.966 65 N HA 0.354 5.094 4.740 0.000 0.000 0.314 65 N C 0.156 175.705 175.510 0.065 0.000 1.397 65 N CA -0.373 52.738 53.050 0.102 0.000 0.776 65 N CB 1.823 40.388 38.487 0.130 0.000 1.576 65 N HN 0.563 nan 8.380 nan 0.000 0.592 66 K N -0.559 119.858 120.400 0.028 0.000 2.487 66 K HA 0.102 4.422 4.320 0.000 0.000 0.192 66 K C 0.135 176.553 176.600 -0.303 0.000 1.027 66 K CA 1.341 57.559 56.287 -0.115 0.000 1.054 66 K CB 0.004 32.413 32.500 -0.151 0.000 0.824 66 K HN 0.458 nan 8.250 nan 0.000 0.510 67 H N -0.204 118.895 119.070 0.049 0.000 2.923 67 H HA 0.117 4.673 4.556 0.000 0.000 0.268 67 H C -0.498 174.856 175.328 0.044 0.000 1.148 67 H CA -0.212 55.861 56.048 0.041 0.000 1.146 67 H CB 1.180 30.962 29.762 0.033 0.000 1.607 67 H HN 0.109 nan 8.280 nan 0.000 0.566 68 T N 0.591 115.226 114.554 0.135 0.000 2.933 68 T HA -0.029 4.321 4.350 0.000 0.000 0.306 68 T C 0.683 175.425 174.700 0.071 0.000 1.045 68 T CA 0.036 62.208 62.100 0.120 0.000 1.143 68 T CB 0.374 69.335 68.868 0.156 0.000 1.003 68 T HN 0.311 nan 8.240 nan 0.000 0.540 69 S N 5.492 121.214 115.700 0.037 0.000 2.560 69 S HA 0.212 4.682 4.470 0.000 0.000 0.284 69 S C -1.017 173.563 174.600 -0.034 0.000 1.327 69 S CA -1.282 56.918 58.200 -0.000 0.000 1.055 69 S CB 0.709 63.895 63.200 -0.023 0.000 0.868 69 S HN 0.699 nan 8.310 nan 0.000 0.506 70 P HA -0.069 nan 4.420 nan 0.000 0.226 70 P C 0.969 178.225 177.300 -0.073 0.000 1.153 70 P CA 0.765 63.842 63.100 -0.037 0.000 0.777 70 P CB 0.216 31.904 31.700 -0.020 0.000 0.794 71 E N 1.213 121.363 120.200 -0.083 0.000 2.046 71 E HA -0.154 4.196 4.350 0.000 0.000 0.190 71 E C 1.677 178.165 176.600 -0.188 0.000 0.982 71 E CA 1.487 57.824 56.400 -0.106 0.000 0.800 71 E CB -0.878 28.774 29.700 -0.080 0.000 0.756 71 E HN 0.053 nan 8.360 nan 0.000 0.449 72 D N 0.221 120.473 120.400 -0.246 0.000 2.117 72 D HA -0.141 4.499 4.640 0.000 0.000 0.197 72 D C 1.896 177.721 176.300 -0.792 0.000 0.987 72 D CA 0.893 54.600 54.000 -0.489 0.000 0.829 72 D CB -0.154 40.384 40.800 -0.437 0.000 0.961 72 D HN 0.236 nan 8.370 nan 0.000 0.460 73 I N 1.175 121.477 120.570 -0.447 0.000 2.151 73 I HA -0.239 3.931 4.170 0.000 0.000 0.243 73 I C 2.598 178.604 176.117 -0.185 0.000 1.080 73 I CA 0.793 61.964 61.300 -0.215 0.000 1.339 73 I CB -1.412 36.577 38.000 -0.019 0.000 1.039 73 I HN -0.083 nan 8.210 nan 0.000 0.409 74 S N 0.502 116.096 115.700 -0.176 0.000 2.370 74 S HA -0.166 4.304 4.470 0.000 0.000 0.226 74 S C 2.246 176.751 174.600 -0.158 0.000 1.033 74 S CA 1.661 59.784 58.200 -0.127 0.000 1.011 74 S CB -0.788 62.349 63.200 -0.106 0.000 0.852 74 S HN 0.556 nan 8.310 nan 0.000 0.457 75 G N -0.514 108.133 108.800 -0.254 0.000 2.422 75 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 75 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 75 G C 1.132 175.885 174.900 -0.246 0.000 1.146 75 G CA 0.876 45.831 45.100 -0.242 0.000 0.769 75 G HN 0.574 nan 8.290 nan 0.000 0.547 76 Y N 0.052 120.138 120.300 -0.356 0.000 2.274 76 Y HA 0.053 4.603 4.550 0.000 0.000 0.290 76 Y C 2.507 178.188 175.900 -0.365 0.000 1.145 76 Y CA -0.017 57.701 58.100 -0.636 0.000 1.203 76 Y CB -0.556 37.646 38.460 -0.429 0.000 0.984 76 Y HN 0.063 nan 8.280 nan 0.000 0.533 77 L N -0.048 121.147 121.223 -0.047 0.000 2.478 77 L HA -0.047 4.293 4.340 0.000 0.000 0.223 77 L C 1.958 178.789 176.870 -0.065 0.000 1.140 77 L CA 0.867 55.683 54.840 -0.040 0.000 0.842 77 L CB -0.761 41.280 42.059 -0.030 0.000 0.953 77 L HN 0.061 nan 8.230 nan 0.000 0.452 78 K N 0.010 120.363 120.400 -0.077 0.000 2.089 78 K HA -0.225 4.095 4.320 0.000 0.000 0.210 78 K C -0.325 176.232 176.600 -0.072 0.000 1.048 78 K CA 1.844 58.094 56.287 -0.063 0.000 0.926 78 K CB -1.289 31.182 32.500 -0.048 0.000 0.714 78 K HN 0.321 nan 8.250 nan 0.000 0.448 79 P HA -0.167 nan 4.420 nan 0.000 0.216 79 P C 1.351 178.537 177.300 -0.189 0.000 1.153 79 P CA 0.800 63.773 63.100 -0.211 0.000 0.848 79 P CB 0.072 31.471 31.700 -0.502 0.000 0.787 80 L N 0.044 121.178 121.223 -0.150 0.000 2.046 80 L HA -0.096 4.244 4.340 0.000 0.000 0.208 80 L C 2.145 178.969 176.870 -0.076 0.000 1.077 80 L CA 2.072 56.849 54.840 -0.106 0.000 0.747 80 L CB -1.669 40.345 42.059 -0.075 0.000 0.896 80 L HN -0.118 nan 8.230 nan 0.000 0.432 81 A N -0.683 122.097 122.820 -0.066 0.000 2.024 81 A HA -0.063 4.257 4.320 0.000 0.000 0.220 81 A C 2.212 179.768 177.584 -0.047 0.000 1.164 81 A CA 1.419 53.425 52.037 -0.050 0.000 0.643 81 A CB -1.380 17.593 19.000 -0.046 0.000 0.806 81 A HN 0.550 nan 8.150 nan 0.000 0.451 82 G N -2.261 106.505 108.800 -0.057 0.000 2.813 82 G HA2 0.353 4.313 3.960 0.000 0.000 0.209 82 G HA3 0.353 4.313 3.960 0.000 0.000 0.209 82 G C 1.072 175.947 174.900 -0.042 0.000 1.150 82 G CA 0.611 45.684 45.100 -0.045 0.000 0.785 82 G HN 1.645 nan 8.290 nan 0.000 0.535 83 G N -1.793 106.976 108.800 -0.051 0.000 2.192 83 G HA2 0.210 4.170 3.960 0.000 0.000 0.193 83 G HA3 0.210 4.170 3.960 0.000 0.000 0.193 83 G C 0.276 175.150 174.900 -0.044 0.000 0.999 83 G CA 0.056 45.132 45.100 -0.039 0.000 0.659 83 G HN 1.238 nan 8.290 nan 0.000 0.503 84 A N 0.405 123.177 122.820 -0.081 0.000 2.305 84 A HA 0.880 5.200 4.320 0.000 0.000 0.322 84 A C 0.720 178.245 177.584 -0.098 0.000 1.187 84 A CA 0.616 52.597 52.037 -0.095 0.000 0.825 84 A CB 1.031 19.925 19.000 -0.176 0.000 1.164 84 A HN 0.838 nan 8.150 nan 0.000 0.498 88 V N 1.111 121.145 119.914 0.200 0.000 2.555 88 V HA 0.714 4.834 4.120 0.000 0.000 0.302 88 V C -0.166 176.019 176.094 0.150 0.000 1.038 88 V CA -0.618 61.783 62.300 0.169 0.000 0.887 88 V CB 1.529 33.419 31.823 0.111 0.000 0.991 88 V HN 0.656 nan 8.190 nan 0.000 0.434 89 I N 2.641 123.281 120.570 0.116 0.000 2.533 89 I HA 0.502 4.672 4.170 0.000 0.000 0.290 89 I C 0.135 176.232 176.117 -0.034 0.000 1.056 89 I CA -0.089 61.214 61.300 0.005 0.000 1.057 89 I CB 2.312 40.301 38.000 -0.017 0.000 1.240 89 I HN 0.546 nan 8.210 nan 0.000 0.423 90 S N 3.406 119.052 115.700 -0.091 0.000 2.690 90 S HA 0.511 4.981 4.470 0.000 0.000 0.285 90 S C -0.499 174.044 174.600 -0.095 0.000 1.135 90 S CA -0.496 57.664 58.200 -0.066 0.000 1.020 90 S CB 0.675 63.846 63.200 -0.048 0.000 1.159 90 S HN 0.665 nan 8.310 nan 0.000 0.534 100 P HA 0.015 nan 4.420 nan 0.000 0.219 100 P C 1.498 178.828 177.300 0.051 0.000 1.146 100 P CA 1.798 64.923 63.100 0.042 0.000 0.808 100 P CB -0.101 31.630 31.700 0.052 0.000 0.779 101 G N 0.079 108.909 108.800 0.050 0.000 2.470 101 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 101 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 101 G C 1.583 176.510 174.900 0.045 0.000 1.121 101 G CA 0.739 45.870 45.100 0.053 0.000 0.766 101 G HN 0.316 nan 8.290 nan 0.000 0.553 102 A N 1.243 124.087 122.820 0.039 0.000 1.933 102 A HA -0.029 4.291 4.320 0.000 0.000 0.218 102 A C 2.011 179.612 177.584 0.029 0.000 1.175 102 A CA 2.011 54.068 52.037 0.033 0.000 0.628 102 A CB -0.367 18.654 19.000 0.035 0.000 0.814 102 A HN 0.334 nan 8.150 nan 0.000 0.444 103 D N -0.749 119.669 120.400 0.030 0.000 2.219 103 D HA -0.050 4.590 4.640 0.000 0.000 0.205 103 D C 1.780 178.102 176.300 0.035 0.000 0.970 103 D CA 1.090 55.105 54.000 0.026 0.000 0.851 103 D CB -0.001 40.813 40.800 0.024 0.000 0.943 103 D HN 0.237 nan 8.370 nan 0.000 0.488 104 V N 0.035 119.979 119.914 0.050 0.000 2.453 104 V HA -0.149 3.971 4.120 0.000 0.000 0.247 104 V C 2.312 178.428 176.094 0.037 0.000 1.048 104 V CA 0.877 63.212 62.300 0.059 0.000 1.049 104 V CB -0.177 31.696 31.823 0.083 0.000 0.672 104 V HN 0.122 nan 8.190 nan 0.000 0.457 105 V N 0.470 120.402 119.914 0.031 0.000 2.358 105 V HA -0.213 3.907 4.120 0.000 0.000 0.246 105 V C 2.722 178.821 176.094 0.009 0.000 1.047 105 V CA 1.858 64.168 62.300 0.017 0.000 1.035 105 V CB -1.084 30.749 31.823 0.017 0.000 0.658 105 V HN 0.539 nan 8.190 nan 0.000 0.452 106 A N 0.128 122.955 122.820 0.012 0.000 1.883 106 A HA -0.187 4.133 4.320 0.000 0.000 0.217 106 A C 2.198 179.783 177.584 0.001 0.000 1.186 106 A CA 1.984 54.025 52.037 0.006 0.000 0.624 106 A CB -0.519 18.485 19.000 0.008 0.000 0.822 106 A HN 0.482 nan 8.150 nan 0.000 0.444 107 I N -0.457 120.115 120.570 0.004 0.000 2.252 107 I HA -0.259 3.911 4.170 0.000 0.000 0.245 107 I C 2.988 179.099 176.117 -0.009 0.000 1.102 107 I CA 1.128 62.426 61.300 -0.004 0.000 1.385 107 I CB -0.588 37.410 38.000 -0.004 0.000 1.064 107 I HN 0.387 nan 8.210 nan 0.000 0.414 108 A N 0.163 122.981 122.820 -0.004 0.000 1.933 108 A HA -0.221 4.099 4.320 0.000 0.000 0.218 108 A C 2.268 179.842 177.584 -0.017 0.000 1.175 108 A CA 1.336 53.366 52.037 -0.012 0.000 0.628 108 A CB -0.443 18.552 19.000 -0.009 0.000 0.814 108 A HN 0.390 nan 8.150 nan 0.000 0.444 109 Q N -0.725 119.067 119.800 -0.013 0.000 2.119 109 Q HA -0.141 4.199 4.340 0.000 0.000 0.201 109 Q C 2.215 178.206 176.000 -0.015 0.000 0.972 109 Q CA 1.487 57.281 55.803 -0.015 0.000 0.847 109 Q CB -0.346 28.386 28.738 -0.010 0.000 0.903 109 Q HN 0.753 nan 8.270 nan 0.000 0.433 110 R N 0.660 121.152 120.500 -0.013 0.000 2.120 110 R HA -0.117 4.223 4.340 0.000 0.000 0.234 110 R C 1.429 177.719 176.300 -0.017 0.000 1.123 110 R CA 1.196 57.288 56.100 -0.013 0.000 0.975 110 R CB 0.172 30.464 30.300 -0.013 0.000 0.866 110 R HN 0.293 nan 8.270 nan 0.000 0.446 111 Q N 0.046 119.834 119.800 -0.020 0.000 2.280 111 Q HA 0.018 4.358 4.340 0.000 0.000 0.202 111 Q C -0.255 175.731 176.000 -0.023 0.000 0.903 111 Q CA -0.063 55.727 55.803 -0.023 0.000 0.948 111 Q CB 0.638 29.360 28.738 -0.027 0.000 1.058 111 Q HN 0.162 nan 8.270 nan 0.000 0.493 112 K N 0.970 121.357 120.400 -0.022 0.000 3.035 112 K HA -0.194 4.126 4.320 0.000 0.000 0.262 112 K C -0.979 175.604 176.600 -0.029 0.000 1.024 112 K CA 0.047 56.320 56.287 -0.023 0.000 0.748 112 K CB -1.342 31.146 32.500 -0.021 0.000 1.247 112 K HN 0.312 nan 8.250 nan 0.000 0.482 113 L N 1.052 122.255 121.223 -0.032 0.000 2.418 113 L HA 0.208 4.548 4.340 0.000 0.000 0.265 113 L C 0.581 177.421 176.870 -0.050 0.000 1.143 113 L CA -0.783 54.032 54.840 -0.041 0.000 0.809 113 L CB 0.677 42.712 42.059 -0.041 0.000 1.124 113 L HN 0.049 nan 8.230 nan 0.000 0.456 114 K N 1.794 122.155 120.400 -0.065 0.000 2.379 114 K HA 0.323 4.643 4.320 0.000 0.000 0.284 114 K C -1.128 175.402 176.600 -0.116 0.000 1.044 114 K CA -0.017 56.218 56.287 -0.086 0.000 0.974 114 K CB 0.674 33.114 32.500 -0.099 0.000 0.962 114 K HN 0.301 nan 8.250 nan 0.000 0.474 115 V N 6.560 126.409 119.914 -0.108 0.000 2.604 115 V HA 0.539 4.659 4.120 0.000 0.000 0.305 115 V C -0.498 175.515 176.094 -0.135 0.000 1.043 115 V CA -0.919 61.314 62.300 -0.113 0.000 0.888 115 V CB 1.491 33.280 31.823 -0.057 0.000 0.995 115 V HN 0.837 nan 8.190 nan 0.000 0.429 116 I N 6.628 127.091 120.570 -0.179 0.000 2.534 116 I HA 0.581 4.751 4.170 0.000 0.000 0.286 116 I C -2.783 173.330 176.117 -0.007 0.000 1.094 116 I CA -2.029 59.191 61.300 -0.135 0.000 1.055 116 I CB 2.971 40.803 38.000 -0.281 0.000 1.225 116 I HN 0.485 nan 8.210 nan 0.000 0.435 117 P HA 0.345 nan 4.420 nan 0.000 0.290 117 P C -1.287 176.092 177.300 0.132 0.000 1.276 117 P CA -0.365 62.785 63.100 0.084 0.000 0.808 117 P CB 1.740 33.471 31.700 0.050 0.000 0.966 118 L N 2.701 124.018 121.223 0.156 0.000 2.344 118 L HA 0.408 4.748 4.340 0.000 0.000 0.272 118 L C 0.566 177.506 176.870 0.117 0.000 1.035 118 L CA -1.514 53.430 54.840 0.174 0.000 0.807 118 L CB 1.646 43.823 42.059 0.197 0.000 1.237 118 L HN 0.124 nan 8.230 nan 0.000 0.442 119 V N 1.270 121.251 119.914 0.113 0.000 2.673 119 V HA 0.431 4.551 4.120 0.000 0.000 0.303 119 V C 0.733 176.864 176.094 0.063 0.000 1.046 119 V CA 0.351 62.695 62.300 0.073 0.000 1.126 119 V CB 0.655 32.517 31.823 0.064 0.000 0.934 119 V HN 0.967 nan 8.190 nan 0.000 0.487 120 G N 4.920 113.742 108.800 0.035 0.000 2.660 120 G HA2 0.678 4.638 3.960 0.000 0.000 0.290 120 G HA3 0.678 4.638 3.960 0.000 0.000 0.290 120 G C -3.176 171.723 174.900 -0.002 0.000 1.432 120 G CA -0.964 44.150 45.100 0.024 0.000 0.807 120 G HN 0.568 nan 8.290 nan 0.000 0.485 121 P HA 0.367 nan 4.420 nan 0.000 0.276 121 P C -0.622 176.646 177.300 -0.054 0.000 1.230 121 P CA -0.008 63.074 63.100 -0.031 0.000 0.776 121 P CB 1.725 33.410 31.700 -0.025 0.000 0.888 122 S N 1.362 117.017 115.700 -0.076 0.000 2.707 122 S HA 0.267 4.737 4.470 0.000 0.000 0.312 122 S C 1.243 175.759 174.600 -0.140 0.000 1.116 122 S CA -0.303 57.830 58.200 -0.112 0.000 1.078 122 S CB 0.491 63.623 63.200 -0.113 0.000 0.997 122 S HN 0.418 nan 8.310 nan 0.000 0.477 123 S N 4.847 120.454 115.700 -0.155 0.000 2.442 123 S HA -0.098 4.372 4.470 0.000 0.000 0.236 123 S C 1.549 176.024 174.600 -0.209 0.000 1.007 123 S CA 0.822 58.925 58.200 -0.161 0.000 0.965 123 S CB -0.577 62.534 63.200 -0.150 0.000 0.773 123 S HN 0.669 nan 8.310 nan 0.000 0.504 124 I N 2.806 123.214 120.570 -0.270 0.000 2.133 124 I HA -0.071 4.099 4.170 0.000 0.000 0.238 124 I C 2.466 178.388 176.117 -0.325 0.000 1.074 124 I CA 1.246 62.356 61.300 -0.318 0.000 1.342 124 I CB -0.577 37.181 38.000 -0.403 0.000 1.053 124 I HN 0.476 nan 8.210 nan 0.000 0.404 125 I N -1.759 118.646 120.570 -0.274 0.000 2.500 125 I HA -0.151 4.019 4.170 0.000 0.000 0.252 125 I C 2.198 178.182 176.117 -0.223 0.000 1.142 125 I CA 1.393 62.523 61.300 -0.283 0.000 1.451 125 I CB -0.463 37.439 38.000 -0.162 0.000 1.093 125 I HN 0.091 nan 8.210 nan 0.000 0.430 126 L N 0.826 121.944 121.223 -0.174 0.000 2.046 126 L HA -0.156 4.184 4.340 0.000 0.000 0.208 126 L C 2.794 179.566 176.870 -0.163 0.000 1.077 126 L CA 1.458 56.212 54.840 -0.143 0.000 0.747 126 L CB -0.576 41.414 42.059 -0.115 0.000 0.896 126 L HN 0.294 nan 8.230 nan 0.000 0.432 127 S N -0.780 114.808 115.700 -0.185 0.000 2.348 127 S HA -0.080 4.390 4.470 0.000 0.000 0.221 127 S C 1.151 175.626 174.600 -0.208 0.000 1.033 127 S CA 0.299 58.388 58.200 -0.184 0.000 1.010 127 S CB -0.109 62.987 63.200 -0.172 0.000 0.891 127 S HN 0.053 nan 8.310 nan 0.000 0.442 131 S N -0.681 114.821 115.700 -0.330 0.000 2.425 131 S HA 0.381 4.851 4.470 0.000 0.000 0.225 131 S C 1.795 176.021 174.600 -0.625 0.000 1.024 131 S CA 1.518 59.361 58.200 -0.594 0.000 0.951 131 S CB -0.046 62.652 63.200 -0.837 0.000 0.796 131 S HN 2.312 nan 8.310 nan 0.000 0.498 132 G N 0.462 109.055 108.800 -0.345 0.000 2.159 132 G HA2 -0.207 3.753 3.960 0.000 0.000 0.256 132 G HA3 -0.207 3.753 3.960 0.000 0.000 0.256 132 G C -0.082 174.807 174.900 -0.018 0.000 0.977 132 G CA 0.216 45.214 45.100 -0.171 0.000 0.652 132 G HN 0.420 nan 8.290 nan 0.000 0.531 133 F N 0.538 120.419 119.950 -0.115 0.000 2.352 133 F HA 0.522 5.049 4.527 0.000 0.000 0.304 133 F C 1.014 176.577 175.800 -0.395 0.000 1.215 133 F CA -2.118 55.708 58.000 -0.290 0.000 1.121 133 F CB 0.077 38.875 39.000 -0.336 0.000 1.329 133 F HN -0.001 nan 8.300 nan 0.000 0.528 134 N N 0.570 118.924 118.700 -0.577 0.000 2.414 134 N HA -0.002 4.738 4.740 0.000 0.000 0.268 134 N C 0.707 176.182 175.510 -0.058 0.000 1.286 134 N CA 0.494 53.357 53.050 -0.312 0.000 0.896 134 N CB 0.904 39.138 38.487 -0.422 0.000 1.093 134 N HN 0.757 nan 8.380 nan 0.000 0.480 135 G N 2.525 111.346 108.800 0.035 0.000 3.020 135 G HA2 -0.073 3.887 3.960 0.000 0.000 0.217 135 G HA3 -0.073 3.887 3.960 0.000 0.000 0.217 135 G C 0.923 175.978 174.900 0.258 0.000 1.144 135 G CA -0.060 45.129 45.100 0.148 0.000 0.760 135 G HN 0.643 nan 8.290 nan 0.000 0.548 136 Q N 0.191 120.072 119.800 0.134 0.000 2.319 136 Q HA 0.326 4.666 4.340 0.000 0.000 0.202 136 Q C 0.046 176.057 176.000 0.017 0.000 0.896 136 Q CA 0.064 55.911 55.803 0.074 0.000 0.942 136 Q CB 0.350 29.115 28.738 0.045 0.000 1.083 136 Q HN 0.204 nan 8.270 nan 0.000 0.510 137 S N 0.006 115.733 115.700 0.045 0.000 2.392 137 S HA 0.463 4.933 4.470 0.000 0.000 0.246 137 S C -1.472 173.156 174.600 0.047 0.000 0.999 137 S CA -0.859 57.311 58.200 -0.050 0.000 1.059 137 S CB -0.134 63.066 63.200 -0.001 0.000 1.194 137 S HN 0.337 nan 8.310 nan 0.000 0.421 138 F N 1.801 121.749 119.950 -0.004 0.000 2.662 138 F HA 0.994 5.521 4.527 0.000 0.000 0.312 138 F C -0.788 175.028 175.800 0.027 0.000 1.113 138 F CA -0.928 57.078 58.000 0.010 0.000 0.951 138 F CB 1.064 40.063 39.000 -0.001 0.000 1.344 138 F HN 0.593 nan 8.300 nan 0.000 0.462 139 A N 1.666 124.665 122.820 0.298 0.000 2.427 139 A HA 0.696 5.016 4.320 0.000 0.000 0.298 139 A C -2.307 175.348 177.584 0.118 0.000 1.036 139 A CA -0.477 51.622 52.037 0.103 0.000 0.701 139 A CB 1.033 20.012 19.000 -0.034 0.000 1.250 139 A HN 0.891 nan 8.150 nan 0.000 0.412 140 F N 3.116 123.017 119.950 -0.081 0.000 2.415 140 F HA 0.523 5.050 4.527 0.000 0.000 0.348 140 F C 0.649 176.323 175.800 -0.210 0.000 1.119 140 F CA -0.500 57.472 58.000 -0.046 0.000 1.069 140 F CB 1.011 40.035 39.000 0.040 0.000 1.124 140 F HN 0.704 nan 8.300 nan 0.000 0.472 141 H N 4.420 123.171 119.070 -0.532 0.000 2.755 141 H HA 0.259 4.815 4.556 0.000 0.000 0.273 141 H C 1.521 176.465 175.328 -0.640 0.000 1.055 141 H CA 0.450 56.252 56.048 -0.411 0.000 1.191 141 H CB 0.369 30.047 29.762 -0.140 0.000 1.536 141 H HN 0.928 nan 8.280 nan 0.000 0.529 142 G N 1.433 109.366 108.800 -1.444 0.000 2.574 142 G HA2 -0.338 3.622 3.960 0.000 0.000 0.301 142 G HA3 -0.338 3.622 3.960 0.000 0.000 0.301 142 G C -0.450 174.213 174.900 -0.396 0.000 1.166 142 G CA 0.306 44.891 45.100 -0.858 0.000 0.971 142 G HN 0.362 nan 8.290 nan 0.000 0.542 143 Y N 0.825 121.111 120.300 -0.025 0.000 2.334 143 Y HA 0.687 5.237 4.550 0.000 0.000 0.328 143 Y C 1.150 177.046 175.900 -0.006 0.000 1.130 143 Y CA -0.829 57.297 58.100 0.043 0.000 1.163 143 Y CB 1.209 39.703 38.460 0.058 0.000 1.207 143 Y HN 0.510 nan 8.280 nan 0.000 0.471 144 L N 3.590 124.883 121.223 0.116 0.000 2.387 144 L HA 0.473 4.813 4.340 0.000 0.000 0.266 144 L C -2.207 174.667 176.870 0.006 0.000 1.059 144 L CA -2.282 52.536 54.840 -0.035 0.000 0.801 144 L CB 0.479 42.405 42.059 -0.222 0.000 1.223 144 L HN 0.360 nan 8.230 nan 0.000 0.456 145 P HA 0.001 nan 4.420 nan 0.000 0.260 145 P C 0.409 177.703 177.300 -0.010 0.000 1.185 145 P CA 0.106 63.193 63.100 -0.021 0.000 0.763 145 P CB 0.439 32.113 31.700 -0.043 0.000 0.776 146 I N 2.711 123.285 120.570 0.007 0.000 2.127 146 I HA -0.214 3.956 4.170 0.000 0.000 0.241 146 I C 1.270 177.390 176.117 0.004 0.000 1.075 146 I CA 1.338 62.645 61.300 0.013 0.000 1.334 146 I CB -1.233 36.773 38.000 0.011 0.000 1.040 146 I HN 0.441 nan 8.210 nan 0.000 0.405 147 E N 2.709 122.907 120.200 -0.003 0.000 2.360 147 E HA 0.193 4.543 4.350 0.000 0.000 0.269 147 E C -2.353 174.239 176.600 -0.014 0.000 1.022 147 E CA -1.790 54.607 56.400 -0.006 0.000 0.887 147 E CB -0.197 29.500 29.700 -0.006 0.000 0.990 147 E HN 0.079 nan 8.360 nan 0.000 0.426 148 P HA 0.016 nan 4.420 nan 0.000 0.270 148 P C 0.902 178.188 177.300 -0.023 0.000 1.227 148 P CA 1.042 64.130 63.100 -0.019 0.000 0.788 148 P CB 0.512 32.205 31.700 -0.013 0.000 0.926 149 G N 0.404 109.186 108.800 -0.030 0.000 2.507 149 G HA2 -0.369 3.591 3.960 0.000 0.000 0.240 149 G HA3 -0.369 3.591 3.960 0.000 0.000 0.240 149 G C 1.297 176.176 174.900 -0.036 0.000 1.119 149 G CA 0.889 45.971 45.100 -0.030 0.000 0.664 149 G HN 0.553 nan 8.290 nan 0.000 0.516 150 E N 0.286 120.464 120.200 -0.036 0.000 2.190 150 E HA 0.217 4.567 4.350 0.000 0.000 0.191 150 E C 2.322 178.885 176.600 -0.063 0.000 0.978 150 E CA 1.286 57.660 56.400 -0.042 0.000 0.839 150 E CB -0.164 29.517 29.700 -0.032 0.000 0.787 150 E HN 0.570 nan 8.360 nan 0.000 0.473 151 R N -0.563 119.897 120.500 -0.066 0.000 2.119 151 R HA 0.104 4.444 4.340 0.000 0.000 0.222 151 R C 1.951 178.182 176.300 -0.114 0.000 1.088 151 R CA 1.110 57.151 56.100 -0.098 0.000 0.984 151 R CB -0.125 30.127 30.300 -0.080 0.000 0.884 151 R HN 0.191 nan 8.270 nan 0.000 0.447 152 A N 0.806 123.578 122.820 -0.081 0.000 1.929 152 A HA -0.072 4.248 4.320 0.000 0.000 0.216 152 A C 1.813 179.352 177.584 -0.075 0.000 1.176 152 A CA 1.042 53.035 52.037 -0.074 0.000 0.628 152 A CB -0.191 18.779 19.000 -0.050 0.000 0.816 152 A HN 0.244 nan 8.150 nan 0.000 0.444 153 K N -0.308 120.051 120.400 -0.069 0.000 2.026 153 K HA -0.186 4.134 4.320 0.000 0.000 0.208 153 K C 2.205 178.753 176.600 -0.088 0.000 1.048 153 K CA 1.681 57.930 56.287 -0.064 0.000 0.929 153 K CB -0.144 32.325 32.500 -0.053 0.000 0.713 153 K HN 0.260 nan 8.250 nan 0.000 0.439 154 K N 1.589 121.917 120.400 -0.120 0.000 1.991 154 K HA -0.107 4.213 4.320 0.000 0.000 0.212 154 K C 1.952 178.429 176.600 -0.205 0.000 1.049 154 K CA 1.362 57.545 56.287 -0.174 0.000 0.932 154 K CB -0.566 31.805 32.500 -0.215 0.000 0.717 154 K HN 0.048 nan 8.250 nan 0.000 0.441 155 L N 0.344 121.437 121.223 -0.217 0.000 2.043 155 L HA -0.234 4.106 4.340 0.000 0.000 0.212 155 L C 2.428 179.243 176.870 -0.091 0.000 1.075 155 L CA 1.567 56.292 54.840 -0.192 0.000 0.752 155 L CB -0.478 41.483 42.059 -0.163 0.000 0.891 155 L HN 0.143 nan 8.230 nan 0.000 0.432 156 K N -0.266 120.091 120.400 -0.071 0.000 2.097 156 K HA -0.126 4.194 4.320 0.000 0.000 0.206 156 K C 2.019 178.607 176.600 -0.021 0.000 1.049 156 K CA 1.775 58.043 56.287 -0.032 0.000 0.933 156 K CB -0.341 32.140 32.500 -0.033 0.000 0.717 156 K HN 0.215 nan 8.250 nan 0.000 0.442 157 T N 0.834 115.359 114.554 -0.047 0.000 2.812 157 T HA -0.057 4.293 4.350 0.000 0.000 0.264 157 T C 1.490 176.173 174.700 -0.028 0.000 1.042 157 T CA 0.807 62.886 62.100 -0.035 0.000 1.140 157 T CB -0.153 68.682 68.868 -0.056 0.000 0.870 157 T HN -0.020 nan 8.240 nan 0.000 0.445 158 L N 1.410 122.590 121.223 -0.072 0.000 1.989 158 L HA -0.071 4.269 4.340 0.000 0.000 0.211 158 L C 2.567 179.458 176.870 0.035 0.000 1.071 158 L CA 1.712 56.525 54.840 -0.044 0.000 0.749 158 L CB -0.954 41.053 42.059 -0.088 0.000 0.890 158 L HN 0.335 nan 8.230 nan 0.000 0.431 159 E N -0.956 119.270 120.200 0.044 0.000 2.085 159 E HA -0.287 4.063 4.350 0.000 0.000 0.194 159 E C 2.130 178.829 176.600 0.165 0.000 0.994 159 E CA 1.509 57.965 56.400 0.094 0.000 0.801 159 E CB -0.020 29.746 29.700 0.111 0.000 0.743 159 E HN 0.576 nan 8.360 nan 0.000 0.453 160 Q N -0.167 119.709 119.800 0.126 0.000 2.084 160 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 160 Q C 2.329 178.414 176.000 0.141 0.000 0.978 160 Q CA 1.273 57.163 55.803 0.145 0.000 0.844 160 Q CB -0.071 28.707 28.738 0.066 0.000 0.898 160 Q HN 0.181 nan 8.270 nan 0.000 0.426 161 R N -0.120 120.433 120.500 0.089 0.000 2.120 161 R HA -0.114 4.226 4.340 0.000 0.000 0.234 161 R C 2.259 178.596 176.300 0.063 0.000 1.123 161 R CA 0.965 57.112 56.100 0.078 0.000 0.975 161 R CB -0.215 30.133 30.300 0.080 0.000 0.866 161 R HN 0.116 nan 8.270 nan 0.000 0.446 162 V N 0.015 119.939 119.914 0.017 0.000 2.252 162 V HA -0.304 3.816 4.120 0.000 0.000 0.249 162 V C 1.705 177.656 176.094 -0.239 0.000 1.056 162 V CA 1.908 64.123 62.300 -0.143 0.000 1.022 162 V CB -0.558 31.036 31.823 -0.382 0.000 0.641 162 V HN 0.322 nan 8.190 nan 0.000 0.445 163 Y N -0.120 120.155 120.300 -0.042 0.000 2.420 163 Y HA 0.241 4.791 4.550 -0.000 0.000 0.292 163 Y C 2.370 178.258 175.900 -0.019 0.000 1.119 163 Y CA 0.752 58.819 58.100 -0.056 0.000 1.229 163 Y CB -0.574 37.851 38.460 -0.059 0.000 1.026 163 Y HN 0.167 nan 8.280 nan 0.000 0.554 164 A N 0.069 122.979 122.820 0.149 0.000 2.016 164 A HA -0.062 4.258 4.320 0.000 0.000 0.217 164 A C 1.505 179.130 177.584 0.068 0.000 1.162 164 A CA 1.461 53.554 52.037 0.093 0.000 0.662 164 A CB -0.184 18.861 19.000 0.076 0.000 0.812 164 A HN 0.475 nan 8.150 nan 0.000 0.450 165 E N -0.962 119.277 120.200 0.065 0.000 2.715 165 E HA 0.196 4.546 4.350 0.000 0.000 0.224 165 E C -0.367 176.278 176.600 0.074 0.000 0.962 165 E CA 0.098 56.534 56.400 0.060 0.000 1.145 165 E CB 0.629 30.363 29.700 0.056 0.000 1.083 165 E HN 0.262 nan 8.360 nan 0.000 0.506 166 S N 1.683 117.427 115.700 0.073 0.000 3.550 166 S HA -0.241 4.229 4.470 0.000 0.000 0.372 166 S C -0.212 174.532 174.600 0.240 0.000 0.966 166 S CA 0.946 59.227 58.200 0.134 0.000 1.229 166 S CB -1.083 62.192 63.200 0.124 0.000 0.917 166 S HN 0.487 nan 8.310 nan 0.000 0.496 167 Q N 0.608 120.547 119.800 0.231 0.000 2.292 167 Q HA 0.362 4.702 4.340 0.000 0.000 0.270 167 Q C -0.449 175.683 176.000 0.220 0.000 1.024 167 Q CA -0.537 55.381 55.803 0.191 0.000 0.768 167 Q CB 1.321 30.125 28.738 0.111 0.000 1.250 167 Q HN 0.352 nan 8.270 nan 0.000 0.447 168 T N 3.830 118.451 114.554 0.113 0.000 2.934 168 T HA 0.049 4.399 4.350 0.000 0.000 0.306 168 T C -0.439 174.390 174.700 0.215 0.000 1.042 168 T CA 0.085 62.236 62.100 0.085 0.000 1.145 168 T CB 0.456 69.324 68.868 -0.000 0.000 0.982 168 T HN 0.405 nan 8.240 nan 0.000 0.544 169 Q N 2.494 122.425 119.800 0.219 0.000 2.322 169 Q HA 0.539 4.879 4.340 0.000 0.000 0.265 169 Q C -1.010 175.192 176.000 0.337 0.000 0.985 169 Q CA -0.658 55.343 55.803 0.331 0.000 0.849 169 Q CB 1.981 30.917 28.738 0.329 0.000 1.274 169 Q HN 0.430 nan 8.270 nan 0.000 0.449 170 L N 3.797 125.260 121.223 0.399 0.000 2.362 170 L HA 0.676 5.016 4.340 0.000 0.000 0.271 170 L C -0.586 176.510 176.870 0.376 0.000 1.002 170 L CA -0.644 54.369 54.840 0.289 0.000 0.818 170 L CB 1.202 43.456 42.059 0.325 0.000 1.298 170 L HN 0.514 nan 8.230 nan 0.000 0.420 171 F N 1.206 121.276 119.950 0.200 0.000 2.654 171 F HA 0.853 5.380 4.527 0.000 0.000 0.308 171 F C -0.778 175.069 175.800 0.078 0.000 1.108 171 F CA -1.371 56.645 58.000 0.027 0.000 0.957 171 F CB 0.984 40.003 39.000 0.032 0.000 1.309 171 F HN 0.397 nan 8.300 nan 0.000 0.446 172 I N -0.953 119.678 120.570 0.101 0.000 3.023 172 I HA 0.848 5.018 4.170 0.000 0.000 0.312 172 I C -0.992 175.104 176.117 -0.035 0.000 1.056 172 I CA -0.780 60.485 61.300 -0.058 0.000 1.033 172 I CB 2.283 40.169 38.000 -0.190 0.000 1.233 172 I HN 0.597 nan 8.210 nan 0.000 0.462 173 E N 1.212 121.453 120.200 0.069 0.000 2.356 173 E HA 0.269 4.619 4.350 0.000 0.000 0.275 173 E C -1.316 175.508 176.600 0.374 0.000 0.904 173 E CA -0.645 55.950 56.400 0.325 0.000 0.757 173 E CB 2.550 32.502 29.700 0.420 0.000 1.232 173 E HN 0.758 nan 8.360 nan 0.000 0.442 174 T N 3.194 118.034 114.554 0.477 0.000 2.928 174 T HA 0.081 4.431 4.350 0.000 0.000 0.305 174 T C -1.304 173.542 174.700 0.244 0.000 1.035 174 T CA -1.157 61.139 62.100 0.327 0.000 1.145 174 T CB 0.509 69.500 68.868 0.204 0.000 0.963 174 T HN 0.238 nan 8.240 nan 0.000 0.545 175 P HA -0.245 nan 4.420 nan 0.000 0.221 175 P C 0.979 178.423 177.300 0.240 0.000 1.160 175 P CA 1.701 64.913 63.100 0.187 0.000 0.933 175 P CB -0.162 31.634 31.700 0.160 0.000 0.793 176 Y N 0.362 120.710 120.300 0.080 0.000 2.181 176 Y HA -0.094 4.456 4.550 0.000 0.000 0.288 176 Y C 2.643 178.600 175.900 0.094 0.000 1.146 176 Y CA 1.286 59.429 58.100 0.072 0.000 1.164 176 Y CB -0.688 37.802 38.460 0.051 0.000 0.982 176 Y HN -0.189 nan 8.280 nan 0.000 0.515 177 R N 0.786 121.422 120.500 0.228 0.000 2.357 177 R HA -0.120 4.220 4.340 0.000 0.000 0.202 177 R C 1.602 177.999 176.300 0.160 0.000 1.047 177 R CA 0.294 56.494 56.100 0.167 0.000 1.034 177 R CB -0.606 29.806 30.300 0.186 0.000 0.875 177 R HN 0.489 nan 8.270 nan 0.000 0.473 178 N N 0.614 119.421 118.700 0.179 0.000 2.011 178 N HA -0.228 4.512 4.740 0.000 0.000 0.199 178 N C 1.616 177.215 175.510 0.148 0.000 1.047 178 N CA 1.644 54.826 53.050 0.221 0.000 0.863 178 N CB -0.409 38.196 38.487 0.197 0.000 1.056 178 N HN 0.349 nan 8.380 nan 0.000 0.427 179 H N 0.318 119.395 119.070 0.012 0.000 2.421 179 H HA 0.012 4.568 4.556 0.000 0.000 0.298 179 H C 0.836 176.140 175.328 -0.040 0.000 1.087 179 H CA 1.250 57.279 56.048 -0.032 0.000 1.330 179 H CB 0.019 29.742 29.762 -0.066 0.000 1.388 179 H HN 0.045 nan 8.280 nan 0.000 0.526 183 E N 2.268 122.349 120.200 -0.198 0.000 2.077 183 E HA -0.200 4.150 4.350 0.000 0.000 0.193 183 E C 1.518 178.066 176.600 -0.087 0.000 0.989 183 E CA 2.496 58.831 56.400 -0.109 0.000 0.800 183 E CB -0.238 29.428 29.700 -0.057 0.000 0.746 183 E HN 0.615 nan 8.360 nan 0.000 0.452 184 D N 0.061 120.403 120.400 -0.096 0.000 2.144 184 D HA -0.124 4.516 4.640 0.000 0.000 0.200 184 D C 1.951 178.200 176.300 -0.085 0.000 0.978 184 D CA 0.899 54.851 54.000 -0.080 0.000 0.833 184 D CB -0.068 40.684 40.800 -0.080 0.000 0.961 184 D HN 0.268 nan 8.370 nan 0.000 0.470 185 I N 1.281 121.780 120.570 -0.118 0.000 2.226 185 I HA -0.221 3.949 4.170 0.000 0.000 0.245 185 I C 2.381 178.473 176.117 -0.043 0.000 1.100 185 I CA 0.891 62.139 61.300 -0.086 0.000 1.374 185 I CB -0.903 37.011 38.000 -0.143 0.000 1.057 185 I HN 0.068 nan 8.210 nan 0.000 0.413 186 L N -1.075 120.118 121.223 -0.050 0.000 2.478 186 L HA 0.011 4.351 4.340 0.000 0.000 0.223 186 L C 2.106 178.979 176.870 0.004 0.000 1.140 186 L CA 1.239 56.079 54.840 0.000 0.000 0.842 186 L CB -0.962 41.105 42.059 0.013 0.000 0.953 186 L HN 0.064 nan 8.230 nan 0.000 0.452 187 Q N 0.919 120.711 119.800 -0.014 0.000 2.165 187 Q HA 0.038 4.378 4.340 0.000 0.000 0.197 187 Q C 1.625 177.620 176.000 -0.008 0.000 0.952 187 Q CA 1.513 57.311 55.803 -0.009 0.000 0.848 187 Q CB -0.214 28.514 28.738 -0.017 0.000 0.931 187 Q HN 0.700 nan 8.270 nan 0.000 0.470 188 N N -0.876 117.814 118.700 -0.016 0.000 2.405 188 N HA 0.028 4.768 4.740 0.000 0.000 0.175 188 N C 0.229 175.739 175.510 -0.001 0.000 1.051 188 N CA 0.064 53.105 53.050 -0.015 0.000 0.899 188 N CB 0.349 38.816 38.487 -0.032 0.000 1.000 188 N HN 0.027 nan 8.380 nan 0.000 0.451 189 C N 1.397 120.705 119.300 0.013 0.000 2.382 189 C HA 0.371 4.831 4.460 0.000 0.000 0.363 189 C C 0.928 175.947 174.990 0.047 0.000 1.213 189 C CA -1.077 57.965 59.018 0.039 0.000 2.363 189 C CB 0.718 28.493 27.740 0.058 0.000 2.397 189 C HN 0.384 nan 8.230 nan 0.000 0.573 190 R N 2.042 122.579 120.500 0.062 0.000 2.694 190 R HA 0.123 4.463 4.340 0.000 0.000 0.268 190 R C -1.334 175.007 176.300 0.068 0.000 1.061 190 R CA -0.609 55.522 56.100 0.051 0.000 1.133 190 R CB 0.211 30.539 30.300 0.047 0.000 1.020 190 R HN 0.593 nan 8.270 nan 0.000 0.475 191 P HA -0.136 nan 4.420 nan 0.000 0.221 191 P C 0.458 177.803 177.300 0.075 0.000 1.150 191 P CA 1.247 64.385 63.100 0.063 0.000 0.800 191 P CB 0.378 32.103 31.700 0.042 0.000 0.787 192 Q N -0.621 119.222 119.800 0.072 0.000 2.408 192 Q HA 0.086 4.426 4.340 0.000 0.000 0.205 192 Q C 0.685 176.755 176.000 0.118 0.000 0.919 192 Q CA 0.530 56.382 55.803 0.082 0.000 0.932 192 Q CB -0.749 28.026 28.738 0.061 0.000 1.058 192 Q HN 0.221 nan 8.270 nan 0.000 0.517 193 T N 2.100 116.742 114.554 0.147 0.000 2.932 193 T HA 0.067 4.417 4.350 0.000 0.000 0.312 193 T C 0.332 175.106 174.700 0.124 0.000 1.071 193 T CA 0.420 62.604 62.100 0.140 0.000 1.128 193 T CB 0.706 69.665 68.868 0.153 0.000 0.984 193 T HN -0.024 nan 8.240 nan 0.000 0.549 194 K N 1.538 121.987 120.400 0.082 0.000 2.130 194 K HA 0.548 4.868 4.320 0.000 0.000 0.268 194 K C -0.846 175.945 176.600 0.318 0.000 0.983 194 K CA -0.847 55.579 56.287 0.232 0.000 0.893 194 K CB 1.316 34.013 32.500 0.328 0.000 1.066 194 K HN 0.261 nan 8.250 nan 0.000 0.450 195 L N 3.013 124.540 121.223 0.507 0.000 2.381 195 L HA 0.395 4.735 4.340 0.000 0.000 0.274 195 L C -1.373 175.903 176.870 0.677 0.000 0.988 195 L CA -0.521 54.624 54.840 0.508 0.000 0.824 195 L CB 1.496 43.752 42.059 0.329 0.000 1.263 195 L HN 0.787 nan 8.230 nan 0.000 0.410 196 C N 6.668 126.299 119.300 0.551 0.000 2.322 196 C HA 0.670 5.130 4.460 0.000 0.000 0.324 196 C C -0.070 175.088 174.990 0.280 0.000 1.284 196 C CA -0.772 58.456 59.018 0.350 0.000 1.606 196 C CB -0.451 27.311 27.740 0.036 0.000 2.251 196 C HN 0.808 nan 8.230 nan 0.000 0.502 197 I N 5.719 126.470 120.570 0.300 0.000 2.336 197 I HA 0.524 4.694 4.170 0.000 0.000 0.292 197 I C 0.427 176.612 176.117 0.114 0.000 0.991 197 I CA 0.033 61.471 61.300 0.230 0.000 1.227 197 I CB 1.509 39.672 38.000 0.271 0.000 1.366 197 I HN 0.838 nan 8.210 nan 0.000 0.466 198 A N 5.975 128.769 122.820 -0.042 0.000 2.409 198 A HA 0.825 5.145 4.320 0.000 0.000 0.300 198 A C -0.465 177.083 177.584 -0.061 0.000 1.273 198 A CA -0.430 51.575 52.037 -0.054 0.000 0.774 198 A CB 0.796 19.726 19.000 -0.117 0.000 1.144 198 A HN 0.729 nan 8.150 nan 0.000 0.472 199 A N 2.557 125.422 122.820 0.076 0.000 2.340 199 A HA 0.706 5.026 4.320 0.000 0.000 0.331 199 A C 0.471 178.089 177.584 0.057 0.000 1.140 199 A CA -0.666 51.399 52.037 0.047 0.000 0.801 199 A CB 0.230 19.286 19.000 0.094 0.000 1.234 199 A HN 1.015 nan 8.150 nan 0.000 0.469 200 N N 0.032 118.743 118.700 0.018 0.000 2.725 200 N HA -0.142 4.598 4.740 0.000 0.000 0.251 200 N C -0.371 175.144 175.510 0.008 0.000 1.031 200 N CA 0.931 53.992 53.050 0.018 0.000 0.720 200 N CB -1.147 37.364 38.487 0.039 0.000 0.930 200 N HN 0.702 nan 8.380 nan 0.000 0.543 201 I N 0.596 121.156 120.570 -0.018 0.000 2.668 201 I HA -0.122 4.048 4.170 0.000 0.000 0.285 201 I C 1.786 177.888 176.117 -0.025 0.000 1.168 201 I CA 1.202 62.482 61.300 -0.033 0.000 1.424 201 I CB 0.315 38.277 38.000 -0.064 0.000 1.377 201 I HN 0.516 nan 8.210 nan 0.000 0.560 202 T N 0.607 115.148 114.554 -0.022 0.000 7.679 202 T HA -0.271 4.079 4.350 0.000 0.000 0.300 202 T C 0.700 175.399 174.700 -0.002 0.000 2.098 202 T CA 1.010 63.102 62.100 -0.014 0.000 3.313 202 T CB -2.202 66.656 68.868 -0.017 0.000 1.898 202 T HN 0.718 nan 8.240 nan 0.000 1.144 203 C N 2.026 121.328 119.300 0.003 0.000 2.673 203 C HA 0.397 4.857 4.460 0.000 0.000 0.274 203 C C 1.642 176.642 174.990 0.016 0.000 1.276 203 C CA 0.228 59.253 59.018 0.011 0.000 1.701 203 C CB -0.815 26.933 27.740 0.013 0.000 1.836 203 C HN 0.729 nan 8.230 nan 0.000 0.596 204 E N -0.446 119.764 120.200 0.016 0.000 3.562 204 E HA -0.225 4.125 4.350 0.000 0.000 0.298 204 E C 1.295 177.915 176.600 0.034 0.000 0.830 204 E CA 1.431 57.844 56.400 0.021 0.000 1.013 204 E CB -1.699 28.011 29.700 0.015 0.000 1.510 204 E HN 0.751 nan 8.360 nan 0.000 0.463 205 G N 0.694 109.518 108.800 0.040 0.000 3.088 205 G HA2 0.011 3.971 3.960 0.000 0.000 0.217 205 G HA3 0.011 3.971 3.960 0.000 0.000 0.217 205 G C 0.436 175.386 174.900 0.083 0.000 1.159 205 G CA 0.223 45.354 45.100 0.051 0.000 0.760 205 G HN 0.287 nan 8.290 nan 0.000 0.550 206 E N -0.103 120.141 120.200 0.073 0.000 2.812 206 E HA -0.013 4.337 4.350 0.000 0.000 0.276 206 E C -1.298 175.409 176.600 0.177 0.000 0.946 206 E CA 0.165 56.619 56.400 0.089 0.000 0.971 206 E CB 0.110 29.831 29.700 0.035 0.000 0.960 206 E HN 0.069 nan 8.360 nan 0.000 0.479 207 F N 5.682 125.634 119.950 0.004 0.000 2.653 207 F HA 0.457 4.984 4.527 0.000 0.000 0.327 207 F C -1.452 174.360 175.800 0.020 0.000 1.195 207 F CA -0.605 57.411 58.000 0.028 0.000 0.993 207 F CB 1.018 40.049 39.000 0.052 0.000 1.259 207 F HN 0.314 nan 8.300 nan 0.000 0.478 208 I N 6.426 126.694 120.570 -0.504 0.000 2.563 208 I HA 0.303 4.473 4.170 0.000 0.000 0.281 208 I C -1.234 174.603 176.117 -0.467 0.000 1.110 208 I CA -0.313 60.761 61.300 -0.376 0.000 1.073 208 I CB 1.838 39.714 38.000 -0.208 0.000 1.215 208 I HN 0.600 nan 8.210 nan 0.000 0.460 209 Q N 3.771 123.291 119.800 -0.468 0.000 2.359 209 Q HA 0.598 4.938 4.340 0.000 0.000 0.274 209 Q C -1.299 174.685 176.000 -0.026 0.000 1.074 209 Q CA -0.484 55.137 55.803 -0.304 0.000 0.810 209 Q CB 2.859 31.338 28.738 -0.430 0.000 1.342 209 Q HN 0.539 nan 8.270 nan 0.000 0.427 210 T N 3.310 117.807 114.554 -0.094 0.000 2.895 210 T HA 0.712 5.062 4.350 0.000 0.000 0.283 210 T C -1.012 173.657 174.700 -0.052 0.000 1.014 210 T CA -0.552 61.541 62.100 -0.012 0.000 1.037 210 T CB 1.063 69.815 68.868 -0.193 0.000 1.006 210 T HN 0.596 nan 8.240 nan 0.000 0.468 211 R N 1.138 121.673 120.500 0.058 0.000 2.725 211 R HA 0.273 4.613 4.340 0.000 0.000 0.254 211 R C -0.857 175.441 176.300 -0.004 0.000 1.076 211 R CA -0.536 55.425 56.100 -0.233 0.000 0.940 211 R CB 1.167 30.891 30.300 -0.959 0.000 1.260 211 R HN 0.691 nan 8.270 nan 0.000 0.466 212 T N 1.194 115.750 114.554 0.004 0.000 2.903 212 T HA 0.078 4.428 4.350 0.000 0.000 0.314 212 T C 1.516 176.348 174.700 0.219 0.000 1.078 212 T CA 0.007 62.183 62.100 0.127 0.000 1.114 212 T CB 0.822 69.732 68.868 0.069 0.000 0.987 212 T HN 0.370 nan 8.240 nan 0.000 0.548 213 V N 4.619 124.693 119.914 0.267 0.000 2.392 213 V HA -0.123 3.997 4.120 0.000 0.000 0.249 213 V C 2.643 178.865 176.094 0.214 0.000 1.059 213 V CA 2.228 64.700 62.300 0.286 0.000 1.051 213 V CB -0.676 31.255 31.823 0.180 0.000 0.658 213 V HN 0.887 nan 8.190 nan 0.000 0.455 214 K N -0.131 120.348 120.400 0.132 0.000 2.057 214 K HA -0.224 4.096 4.320 0.000 0.000 0.207 214 K C 1.666 178.315 176.600 0.082 0.000 1.049 214 K CA 1.883 58.224 56.287 0.090 0.000 0.931 214 K CB -0.206 32.328 32.500 0.056 0.000 0.714 214 K HN 0.444 nan 8.250 nan 0.000 0.440 215 D N -0.954 119.471 120.400 0.041 0.000 2.355 215 D HA -0.080 4.560 4.640 0.000 0.000 0.218 215 D C 1.237 177.525 176.300 -0.020 0.000 1.004 215 D CA 0.507 54.486 54.000 -0.035 0.000 0.880 215 D CB -0.002 40.715 40.800 -0.137 0.000 0.911 215 D HN 0.384 nan 8.370 nan 0.000 0.528 216 W N 1.314 122.653 121.300 0.065 0.000 2.523 216 W HA -0.036 4.624 4.660 0.000 0.000 0.278 216 W C 2.243 178.805 176.519 0.072 0.000 1.236 216 W CA -0.243 57.150 57.345 0.079 0.000 1.306 216 W CB 0.364 29.866 29.460 0.071 0.000 1.101 216 W HN -0.229 nan 8.180 nan 0.000 0.577 217 K N 0.168 120.742 120.400 0.291 0.000 2.044 217 K HA -0.184 4.136 4.320 0.000 0.000 0.224 217 K C 1.196 177.913 176.600 0.195 0.000 1.056 217 K CA 1.624 58.023 56.287 0.188 0.000 0.962 217 K CB -1.517 31.059 32.500 0.126 0.000 0.730 217 K HN 0.179 nan 8.250 nan 0.000 0.453 218 G N -0.308 108.610 108.800 0.197 0.000 2.420 218 G HA2 0.294 4.254 3.960 0.000 0.000 0.284 218 G HA3 0.294 4.254 3.960 0.000 0.000 0.284 218 G C -1.036 174.084 174.900 0.365 0.000 1.177 218 G CA -0.256 44.987 45.100 0.237 0.000 0.841 218 G HN 0.437 nan 8.290 nan 0.000 0.527 219 H N -1.998 117.157 119.070 0.142 0.000 3.101 219 H HA -0.175 4.381 4.556 0.000 0.000 0.350 219 H C -0.457 175.051 175.328 0.301 0.000 1.157 219 H CA 0.473 56.627 56.048 0.176 0.000 1.141 219 H CB -1.172 28.672 29.762 0.136 0.000 1.595 219 H HN 0.595 nan 8.280 nan 0.000 0.406 220 I N 4.103 124.828 120.570 0.260 0.000 2.355 220 I HA 0.465 4.635 4.170 0.000 0.000 0.288 220 I C -1.612 174.593 176.117 0.145 0.000 0.999 220 I CA -1.879 59.550 61.300 0.214 0.000 1.163 220 I CB 0.768 38.815 38.000 0.078 0.000 1.316 220 I HN 0.286 nan 8.210 nan 0.000 0.454 226 I N 2.483 123.092 120.570 0.065 0.000 2.785 226 I HA 0.282 4.452 4.170 0.000 0.000 0.293 226 I C -2.521 173.623 176.117 0.045 0.000 1.446 226 I CA -1.761 59.574 61.300 0.058 0.000 1.028 226 I CB 1.837 39.860 38.000 0.038 0.000 1.349 226 I HN 0.514 nan 8.210 nan 0.000 0.438 227 P HA 0.106 nan 4.420 nan 0.000 0.266 227 P C -0.558 176.712 177.300 -0.050 0.000 1.186 227 P CA 0.320 63.429 63.100 0.016 0.000 0.767 227 P CB 0.743 32.465 31.700 0.036 0.000 0.820 228 C N 1.263 120.478 119.300 -0.141 0.000 3.320 228 C HA 0.759 5.219 4.460 0.000 0.000 0.335 228 C C -1.015 173.699 174.990 -0.461 0.000 1.430 228 C CA -0.895 57.962 59.018 -0.269 0.000 1.271 228 C CB 0.278 27.834 27.740 -0.307 0.000 1.609 228 C HN 0.401 nan 8.230 nan 0.000 0.457 229 I N 0.407 120.666 120.570 -0.518 0.000 2.846 229 I HA 0.781 4.951 4.170 0.000 0.000 0.307 229 I C -0.727 174.948 176.117 -0.737 0.000 1.053 229 I CA -0.345 60.644 61.300 -0.518 0.000 1.050 229 I CB 1.404 39.261 38.000 -0.239 0.000 1.239 229 I HN 0.602 nan 8.210 nan 0.000 0.439 230 F N 4.505 124.259 119.950 -0.328 0.000 2.532 230 F HA 0.722 5.249 4.527 -0.000 0.000 0.321 230 F C -0.803 174.712 175.800 -0.475 0.000 1.089 230 F CA -0.807 56.908 58.000 -0.474 0.000 0.926 230 F CB 1.472 39.998 39.000 -0.791 0.000 1.168 230 F HN -0.014 nan 8.300 nan 0.000 0.459 231 L N 4.068 125.322 121.223 0.053 0.000 2.409 231 L HA 0.565 4.905 4.340 0.000 0.000 0.272 231 L C -0.935 176.109 176.870 0.290 0.000 0.980 231 L CA -0.294 54.658 54.840 0.186 0.000 0.826 231 L CB 1.866 44.151 42.059 0.377 0.000 1.268 231 L HN 0.432 nan 8.230 nan 0.000 0.407 232 L N 3.518 124.821 121.223 0.134 0.000 2.313 232 L HA 0.599 4.939 4.340 0.000 0.000 0.283 232 L C -1.087 175.651 176.870 -0.221 0.000 1.013 232 L CA -0.613 54.243 54.840 0.027 0.000 0.816 232 L CB 1.539 43.678 42.059 0.133 0.000 1.236 232 L HN 0.507 nan 8.230 nan 0.000 0.419 233 Y N 2.505 122.351 120.300 -0.758 0.000 2.728 233 Y HA 0.397 4.947 4.550 -0.000 0.000 0.330 233 Y C -0.563 174.994 175.900 -0.573 0.000 1.234 233 Y CA -1.548 56.020 58.100 -0.888 0.000 1.070 233 Y CB 1.601 39.054 38.460 -1.677 0.000 1.300 233 Y HN 0.549 nan 8.280 nan 0.000 0.467 234 K N 0.000 119.652 120.400 -1.246 0.000 2.780 234 K HA 0.000 4.320 4.320 0.000 0.000 0.191 234 K CA 0.000 55.834 56.287 -0.755 0.000 0.838 234 K CB 0.000 31.983 32.500 -0.862 0.000 1.064 234 K HN 0.000 nan 8.250 nan 0.000 0.543