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 1jep_1_A DATA FIRST_RESID 4 DATA SEQUENCE SITAITVENL EYPAVVTSPV TGKSYFLGGA GERGLTIEGN FIKFTAIGVY DATA SEQUENCE LEDIAVASLA AKWKGKSSEE LLETLDFYRD IISGPFEKLI RGSKIRELSG DATA SEQUENCE PEYSRKVMEN CVAHLKSVGT YGDAEAEAMQ KFAEAFKPVN FPPGASVFYR DATA SEQUENCE QSPDGILGLS FSPDTSIPEK EAALIENKAV SSAVLETMIG EHAVSPDLKR DATA SEQUENCE CLAARLPALL NE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.608 174.600 0.013 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.003 0.000 1.107 4 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 5 I N 3.953 124.530 120.570 0.012 0.000 2.906 5 I HA 0.392 4.560 4.170 -0.003 0.000 0.302 5 I C 0.512 176.672 176.117 0.071 0.000 1.220 5 I CA 0.547 61.877 61.300 0.050 0.000 1.441 5 I CB -0.045 38.005 38.000 0.083 0.000 1.336 5 I HN 0.436 nan 8.210 nan 0.000 0.565 6 T N 2.911 117.507 114.554 0.070 0.000 2.923 6 T HA 0.785 5.133 4.350 -0.003 0.000 0.281 6 T C 0.121 174.877 174.700 0.094 0.000 0.995 6 T CA -0.556 61.587 62.100 0.072 0.000 0.985 6 T CB 1.621 70.521 68.868 0.053 0.000 1.114 6 T HN 0.942 nan 8.240 nan 0.000 0.548 7 A N 0.574 123.453 122.820 0.098 0.000 2.271 7 A HA 0.759 5.077 4.320 -0.003 0.000 0.288 7 A C -0.203 177.443 177.584 0.103 0.000 1.094 7 A CA -0.993 51.119 52.037 0.125 0.000 0.828 7 A CB -0.057 19.020 19.000 0.128 0.000 1.091 7 A HN 0.852 nan 8.150 nan 0.000 0.493 8 I N 0.195 120.843 120.570 0.129 0.000 2.582 8 I HA 0.348 4.516 4.170 -0.003 0.000 0.292 8 I C -0.540 175.677 176.117 0.168 0.000 1.066 8 I CA -0.310 61.050 61.300 0.099 0.000 1.053 8 I CB 2.655 40.670 38.000 0.025 0.000 1.241 8 I HN 0.532 nan 8.210 nan 0.000 0.421 9 T N 5.027 119.656 114.554 0.125 0.000 2.797 9 T HA 0.546 4.894 4.350 -0.003 0.000 0.279 9 T C -0.497 174.277 174.700 0.123 0.000 0.991 9 T CA -0.479 61.709 62.100 0.147 0.000 0.979 9 T CB 1.896 70.823 68.868 0.097 0.000 0.943 9 T HN 0.200 nan 8.240 nan 0.000 0.444 10 V N 3.998 124.012 119.914 0.166 0.000 2.407 10 V HA 0.359 4.477 4.120 -0.003 0.000 0.291 10 V C 0.029 176.189 176.094 0.111 0.000 1.018 10 V CA -0.877 61.495 62.300 0.120 0.000 0.842 10 V CB 1.326 33.219 31.823 0.117 0.000 0.996 10 V HN 0.938 nan 8.190 nan 0.000 0.426 11 E N 4.821 125.065 120.200 0.074 0.000 2.228 11 E HA -0.249 4.099 4.350 -0.003 0.000 0.213 11 E C 0.697 177.327 176.600 0.050 0.000 1.282 11 E CA 0.820 57.252 56.400 0.054 0.000 0.707 11 E CB -1.123 28.605 29.700 0.047 0.000 1.150 11 E HN 0.956 nan 8.360 nan 0.000 0.362 12 N N -2.043 116.688 118.700 0.051 0.000 2.828 12 N HA -0.244 4.494 4.740 -0.003 0.000 0.248 12 N C -0.080 175.456 175.510 0.043 0.000 1.044 12 N CA 1.315 54.390 53.050 0.042 0.000 0.851 12 N CB -1.088 37.414 38.487 0.026 0.000 1.136 12 N HN 0.354 nan 8.380 nan 0.000 0.572 13 L N 1.272 122.535 121.223 0.068 0.000 2.280 13 L HA 0.315 4.653 4.340 -0.003 0.000 0.287 13 L C 0.712 177.628 176.870 0.076 0.000 1.023 13 L CA -0.283 54.585 54.840 0.046 0.000 0.819 13 L CB 1.672 43.776 42.059 0.075 0.000 1.212 13 L HN 0.043 nan 8.230 nan 0.000 0.420 14 E N 2.707 122.907 120.200 -0.001 0.000 2.266 14 E HA 0.253 4.601 4.350 -0.003 0.000 0.277 14 E C -1.616 174.949 176.600 -0.059 0.000 1.018 14 E CA -0.617 55.814 56.400 0.051 0.000 0.840 14 E CB 1.023 30.752 29.700 0.049 0.000 1.082 14 E HN 0.368 nan 8.360 nan 0.000 0.395 15 Y N 4.369 124.728 120.300 0.099 0.000 2.464 15 Y HA 0.289 4.838 4.550 -0.003 0.000 0.326 15 Y C -2.136 173.885 175.900 0.201 0.000 0.969 15 Y CA -2.375 55.825 58.100 0.167 0.000 1.270 15 Y CB 1.335 39.852 38.460 0.094 0.000 1.103 15 Y HN 0.481 nan 8.280 nan 0.000 0.491 16 P HA -0.057 nan 4.420 nan 0.000 0.266 16 P C 0.371 177.891 177.300 0.367 0.000 1.193 16 P CA 0.473 63.734 63.100 0.270 0.000 0.770 16 P CB 1.023 32.841 31.700 0.195 0.000 0.836 17 A N 2.379 125.356 122.820 0.263 0.000 2.019 17 A HA 0.017 4.335 4.320 -0.003 0.000 0.219 17 A C 0.750 178.556 177.584 0.369 0.000 1.164 17 A CA 1.618 53.814 52.037 0.264 0.000 0.644 17 A CB -0.322 18.785 19.000 0.177 0.000 0.805 17 A HN 0.422 nan 8.150 nan 0.000 0.449 18 V N -1.145 118.968 119.914 0.332 0.000 3.049 18 V HA 0.568 4.685 4.120 -0.003 0.000 0.309 18 V C -0.776 175.425 176.094 0.179 0.000 1.148 18 V CA -0.161 62.325 62.300 0.309 0.000 0.990 18 V CB 2.062 34.014 31.823 0.216 0.000 1.039 18 V HN 0.667 nan 8.190 nan 0.000 0.430 19 V N 0.123 120.101 119.914 0.106 0.000 3.147 19 V HA 0.890 5.008 4.120 -0.003 0.000 0.306 19 V C -0.761 175.390 176.094 0.095 0.000 1.209 19 V CA -0.489 61.811 62.300 0.001 0.000 1.023 19 V CB 2.341 34.005 31.823 -0.265 0.000 1.059 19 V HN 0.802 nan 8.190 nan 0.000 0.435 20 T N 1.921 116.506 114.554 0.051 0.000 2.841 20 T HA 0.511 4.859 4.350 -0.003 0.000 0.285 20 T C -0.242 174.491 174.700 0.056 0.000 0.991 20 T CA -0.185 61.933 62.100 0.031 0.000 0.966 20 T CB 1.402 70.263 68.868 -0.012 0.000 0.962 20 T HN 1.147 nan 8.240 nan 0.000 0.438 21 S N 3.288 119.059 115.700 0.118 0.000 2.510 21 S HA 0.220 4.688 4.470 -0.003 0.000 0.279 21 S C -1.660 172.940 174.600 -0.000 0.000 1.284 21 S CA -1.277 56.988 58.200 0.108 0.000 1.059 21 S CB 0.525 63.863 63.200 0.229 0.000 0.901 21 S HN 0.363 nan 8.310 nan 0.000 0.491 22 P HA 0.058 nan 4.420 nan 0.000 0.231 22 P C 1.065 178.336 177.300 -0.049 0.000 1.168 22 P CA 0.181 63.245 63.100 -0.059 0.000 0.779 22 P CB 0.198 31.841 31.700 -0.095 0.000 0.844 23 V N -0.282 119.607 119.914 -0.041 0.000 2.331 23 V HA -0.112 4.006 4.120 -0.003 0.000 0.242 23 V C 2.271 178.362 176.094 -0.005 0.000 1.034 23 V CA 2.541 64.823 62.300 -0.029 0.000 1.027 23 V CB -1.571 30.233 31.823 -0.032 0.000 0.667 23 V HN 0.238 nan 8.190 nan 0.000 0.457 24 T N -3.419 111.145 114.554 0.017 0.000 3.001 24 T HA 0.342 4.690 4.350 -0.003 0.000 0.251 24 T C 1.610 176.305 174.700 -0.008 0.000 1.040 24 T CA 0.974 63.085 62.100 0.018 0.000 0.985 24 T CB 0.849 69.749 68.868 0.053 0.000 1.011 24 T HN 0.918 nan 8.240 nan 0.000 0.509 25 G N 1.889 110.677 108.800 -0.020 0.000 2.212 25 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.266 25 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.266 25 G C 0.076 174.925 174.900 -0.086 0.000 0.978 25 G CA 0.407 45.482 45.100 -0.041 0.000 0.632 25 G HN 0.680 nan 8.290 nan 0.000 0.537 26 K N 0.948 121.268 120.400 -0.134 0.000 2.258 26 K HA 0.511 4.829 4.320 -0.003 0.000 0.264 26 K C 0.644 176.945 176.600 -0.497 0.000 1.007 26 K CA 0.445 56.565 56.287 -0.278 0.000 0.941 26 K CB 0.930 33.248 32.500 -0.302 0.000 0.966 26 K HN 0.459 nan 8.250 nan 0.000 0.480 27 S N 1.106 116.524 115.700 -0.469 0.000 2.501 27 S HA 0.560 5.028 4.470 -0.003 0.000 0.301 27 S C -1.062 173.266 174.600 -0.453 0.000 1.096 27 S CA -0.896 57.072 58.200 -0.387 0.000 1.063 27 S CB 0.502 63.635 63.200 -0.111 0.000 1.042 27 S HN 0.452 nan 8.310 nan 0.000 0.494 28 Y N 0.705 121.055 120.300 0.084 0.000 2.602 28 Y HA 0.745 5.293 4.550 -0.004 0.000 0.342 28 Y C -0.323 175.740 175.900 0.270 0.000 1.029 28 Y CA -1.777 56.398 58.100 0.124 0.000 1.080 28 Y CB 0.966 39.475 38.460 0.081 0.000 1.284 28 Y HN 0.824 nan 8.280 nan 0.000 0.485 29 F N -0.202 119.991 119.950 0.405 0.000 2.546 29 F HA 0.700 5.225 4.527 -0.003 0.000 0.320 29 F C -1.098 174.882 175.800 0.301 0.000 1.076 29 F CA -1.701 56.491 58.000 0.319 0.000 0.928 29 F CB 0.879 39.969 39.000 0.150 0.000 1.189 29 F HN 0.322 nan 8.300 nan 0.000 0.465 30 L N 3.655 125.043 121.223 0.276 0.000 2.500 30 L HA 0.404 4.742 4.340 -0.003 0.000 0.272 30 L C 1.009 177.832 176.870 -0.079 0.000 1.149 30 L CA 0.600 55.293 54.840 -0.245 0.000 0.897 30 L CB 0.602 42.553 42.059 -0.179 0.000 1.178 30 L HN 0.979 nan 8.230 nan 0.000 0.473 31 G N 3.241 111.887 108.800 -0.257 0.000 2.492 31 G HA2 0.441 4.399 3.960 -0.003 0.000 0.214 31 G HA3 0.441 4.399 3.960 -0.003 0.000 0.214 31 G C 0.494 175.352 174.900 -0.070 0.000 1.147 31 G CA 0.573 45.622 45.100 -0.085 0.000 0.809 31 G HN 1.036 nan 8.290 nan 0.000 0.533 32 G N -1.958 106.732 108.800 -0.183 0.000 2.387 32 G HA2 0.660 4.618 3.960 -0.003 0.000 0.294 32 G HA3 0.660 4.618 3.960 -0.003 0.000 0.294 32 G C -1.786 172.947 174.900 -0.278 0.000 1.509 32 G CA 0.179 45.182 45.100 -0.161 0.000 0.806 32 G HN 0.991 nan 8.290 nan 0.000 0.546 33 A N -0.931 121.731 122.820 -0.263 0.000 2.549 33 A HA 1.065 5.383 4.320 -0.003 0.000 0.297 33 A C 0.171 177.608 177.584 -0.245 0.000 1.061 33 A CA 0.386 52.183 52.037 -0.400 0.000 0.690 33 A CB 1.768 20.442 19.000 -0.543 0.000 1.287 33 A HN 2.401 nan 8.150 nan 0.000 0.402 34 G N 0.063 108.725 108.800 -0.230 0.000 2.753 34 G HA2 0.708 4.666 3.960 -0.003 0.000 0.303 34 G HA3 0.708 4.666 3.960 -0.003 0.000 0.303 34 G C -1.336 173.537 174.900 -0.044 0.000 1.242 34 G CA 0.059 45.094 45.100 -0.109 0.000 0.810 34 G HN 1.173 nan 8.290 nan 0.000 0.515 35 E N -0.760 119.457 120.200 0.028 0.000 2.383 35 E HA 0.804 5.152 4.350 -0.003 0.000 0.275 35 E C -1.390 175.335 176.600 0.209 0.000 0.918 35 E CA -1.084 55.393 56.400 0.127 0.000 0.764 35 E CB 2.781 32.595 29.700 0.191 0.000 1.252 35 E HN 0.259 nan 8.360 nan 0.000 0.449 36 R N -0.074 120.576 120.500 0.251 0.000 2.837 36 R HA 0.869 5.207 4.340 -0.003 0.000 0.271 36 R C -0.496 175.987 176.300 0.304 0.000 0.993 36 R CA -0.078 56.197 56.100 0.291 0.000 0.931 36 R CB 2.075 32.477 30.300 0.170 0.000 1.206 36 R HN 0.868 nan 8.270 nan 0.000 0.474 37 G N 0.353 109.334 108.800 0.301 0.000 2.474 37 G HA2 0.391 4.349 3.960 -0.003 0.000 0.234 37 G HA3 0.391 4.349 3.960 -0.003 0.000 0.234 37 G C -1.870 173.110 174.900 0.134 0.000 1.204 37 G CA -0.644 44.556 45.100 0.167 0.000 0.939 37 G HN 0.329 nan 8.290 nan 0.000 0.491 38 L N 0.274 121.544 121.223 0.078 0.000 2.388 38 L HA 0.605 4.943 4.340 -0.003 0.000 0.264 38 L C -0.514 176.423 176.870 0.111 0.000 0.998 38 L CA -0.803 54.084 54.840 0.078 0.000 0.817 38 L CB 2.656 44.719 42.059 0.007 0.000 1.338 38 L HN 0.438 nan 8.230 nan 0.000 0.414 39 T N 3.923 118.566 114.554 0.148 0.000 2.738 39 T HA 0.511 4.859 4.350 -0.003 0.000 0.298 39 T C -0.194 174.558 174.700 0.087 0.000 0.962 39 T CA -0.217 61.979 62.100 0.159 0.000 0.972 39 T CB 0.288 69.251 68.868 0.160 0.000 0.928 39 T HN 0.154 nan 8.240 nan 0.000 0.474 40 I N 3.586 124.201 120.570 0.074 0.000 2.382 40 I HA 0.311 4.479 4.170 -0.003 0.000 0.286 40 I C 0.529 176.673 176.117 0.044 0.000 1.002 40 I CA -0.651 60.679 61.300 0.051 0.000 1.135 40 I CB 0.989 39.019 38.000 0.050 0.000 1.288 40 I HN 0.665 nan 8.210 nan 0.000 0.448 41 E N 4.605 124.826 120.200 0.035 0.000 2.389 41 E HA -0.244 4.104 4.350 -0.003 0.000 0.243 41 E C 1.145 177.766 176.600 0.035 0.000 1.154 41 E CA 0.902 57.319 56.400 0.029 0.000 0.723 41 E CB -1.484 28.230 29.700 0.024 0.000 1.261 41 E HN 1.176 nan 8.360 nan 0.000 0.390 42 G N -0.018 108.808 108.800 0.044 0.000 2.168 42 G HA2 -0.336 3.621 3.960 -0.003 0.000 0.263 42 G HA3 -0.336 3.621 3.960 -0.003 0.000 0.263 42 G C 0.073 175.014 174.900 0.069 0.000 0.977 42 G CA 0.472 45.601 45.100 0.049 0.000 0.659 42 G HN 0.356 nan 8.290 nan 0.000 0.533 43 N N -0.177 118.570 118.700 0.077 0.000 2.408 43 N HA 0.445 5.183 4.740 -0.003 0.000 0.280 43 N C -1.004 174.592 175.510 0.144 0.000 1.002 43 N CA -0.505 52.601 53.050 0.093 0.000 0.907 43 N CB 1.230 39.749 38.487 0.052 0.000 1.161 43 N HN 0.099 nan 8.380 nan 0.000 0.488 44 F N 4.326 124.290 119.950 0.022 0.000 2.471 44 F HA 0.287 4.812 4.527 -0.003 0.000 0.365 44 F C -0.315 175.508 175.800 0.037 0.000 1.095 44 F CA -0.649 57.371 58.000 0.033 0.000 1.174 44 F CB 0.250 39.263 39.000 0.022 0.000 1.105 44 F HN 0.294 nan 8.300 nan 0.000 0.535 45 I N 7.078 127.355 120.570 -0.489 0.000 2.328 45 I HA 0.209 4.377 4.170 -0.003 0.000 0.287 45 I C -0.003 175.697 176.117 -0.696 0.000 1.012 45 I CA -0.756 60.279 61.300 -0.442 0.000 1.195 45 I CB 1.036 38.965 38.000 -0.117 0.000 1.350 45 I HN 0.496 nan 8.210 nan 0.000 0.464 46 K N 5.265 125.233 120.400 -0.719 0.000 2.368 46 K HA 0.224 4.542 4.320 -0.003 0.000 0.282 46 K C -0.015 176.343 176.600 -0.403 0.000 1.035 46 K CA 0.269 56.257 56.287 -0.499 0.000 0.973 46 K CB 1.126 33.480 32.500 -0.244 0.000 0.957 46 K HN 0.377 nan 8.250 nan 0.000 0.474 47 F N -0.227 119.646 119.950 -0.130 0.000 2.699 47 F HA 0.090 4.615 4.527 -0.004 0.000 0.295 47 F C 0.947 176.748 175.800 0.003 0.000 1.052 47 F CA -0.043 57.931 58.000 -0.044 0.000 1.239 47 F CB 1.304 40.294 39.000 -0.017 0.000 1.018 47 F HN 0.468 nan 8.300 nan 0.000 0.627 48 T N -0.405 114.263 114.554 0.189 0.000 2.853 48 T HA 0.758 5.106 4.350 -0.003 0.000 0.311 48 T C -1.577 173.199 174.700 0.126 0.000 1.307 48 T CA -0.479 61.701 62.100 0.133 0.000 1.019 48 T CB 1.270 70.219 68.868 0.134 0.000 1.264 48 T HN 0.078 nan 8.240 nan 0.000 0.497 49 A N 2.688 125.581 122.820 0.122 0.000 2.306 49 A HA 0.911 5.229 4.320 -0.003 0.000 0.330 49 A C -0.807 176.855 177.584 0.131 0.000 1.146 49 A CA -0.659 51.462 52.037 0.141 0.000 0.827 49 A CB 0.495 19.646 19.000 0.252 0.000 1.178 49 A HN 0.794 nan 8.150 nan 0.000 0.490 50 I N 0.717 121.279 120.570 -0.013 0.000 2.619 50 I HA 0.556 4.724 4.170 -0.003 0.000 0.292 50 I C 0.258 176.139 176.117 -0.394 0.000 1.100 50 I CA -0.486 60.777 61.300 -0.063 0.000 1.043 50 I CB 2.624 40.613 38.000 -0.019 0.000 1.239 50 I HN 0.757 nan 8.210 nan 0.000 0.420 51 G N 4.799 113.403 108.800 -0.326 0.000 2.590 51 G HA2 0.634 4.592 3.960 -0.003 0.000 0.310 51 G HA3 0.634 4.592 3.960 -0.003 0.000 0.310 51 G C -1.367 173.432 174.900 -0.168 0.000 1.347 51 G CA -0.406 44.381 45.100 -0.521 0.000 0.963 51 G HN 0.291 nan 8.290 nan 0.000 0.494 52 V N 2.745 122.491 119.914 -0.279 0.000 2.357 52 V HA 0.377 4.495 4.120 -0.003 0.000 0.284 52 V C -0.992 174.918 176.094 -0.307 0.000 1.018 52 V CA -0.734 61.462 62.300 -0.172 0.000 0.841 52 V CB 0.497 32.241 31.823 -0.131 0.000 0.991 52 V HN 0.648 nan 8.190 nan 0.000 0.437 53 Y N 4.800 125.024 120.300 -0.125 0.000 2.361 53 Y HA 0.670 5.218 4.550 -0.003 0.000 0.332 53 Y C 0.136 175.892 175.900 -0.241 0.000 1.101 53 Y CA -0.693 57.289 58.100 -0.198 0.000 1.137 53 Y CB 1.620 39.969 38.460 -0.185 0.000 1.207 53 Y HN 0.413 nan 8.280 nan 0.000 0.463 54 L N 2.404 123.436 121.223 -0.320 0.000 2.346 54 L HA 0.410 4.748 4.340 -0.003 0.000 0.276 54 L C -0.021 176.772 176.870 -0.128 0.000 1.006 54 L CA -1.031 53.630 54.840 -0.299 0.000 0.817 54 L CB 1.882 43.555 42.059 -0.643 0.000 1.272 54 L HN 0.621 nan 8.230 nan 0.000 0.421 55 E N 1.377 121.708 120.200 0.218 0.000 2.442 55 E HA -0.107 4.241 4.350 -0.003 0.000 0.262 55 E C 0.305 176.981 176.600 0.127 0.000 1.004 55 E CA -0.263 56.239 56.400 0.171 0.000 0.928 55 E CB 0.963 30.778 29.700 0.193 0.000 0.937 55 E HN 0.693 nan 8.360 nan 0.000 0.446 56 D N 4.590 125.091 120.400 0.170 0.000 2.172 56 D HA -0.280 4.358 4.640 -0.003 0.000 0.196 56 D C 1.720 178.098 176.300 0.131 0.000 0.999 56 D CA 1.971 56.121 54.000 0.251 0.000 0.856 56 D CB -0.745 40.129 40.800 0.123 0.000 0.934 56 D HN 0.661 nan 8.370 nan 0.000 0.453 57 I N -2.826 117.785 120.570 0.068 0.000 3.083 57 I HA 0.087 4.255 4.170 -0.003 0.000 0.273 57 I C 2.139 178.243 176.117 -0.021 0.000 1.297 57 I CA 0.729 62.058 61.300 0.049 0.000 1.452 57 I CB -0.512 37.544 38.000 0.092 0.000 1.078 57 I HN 0.007 nan 8.210 nan 0.000 0.484 58 A N 1.696 124.380 122.820 -0.227 0.000 1.978 58 A HA -0.092 4.226 4.320 -0.003 0.000 0.220 58 A C 2.391 179.840 177.584 -0.225 0.000 1.170 58 A CA 2.017 53.587 52.037 -0.777 0.000 0.636 58 A CB -0.939 17.300 19.000 -1.269 0.000 0.810 58 A HN 0.369 nan 8.150 nan 0.000 0.448 59 V N -0.128 119.761 119.914 -0.043 0.000 2.255 59 V HA -0.295 3.823 4.120 -0.003 0.000 0.247 59 V C 3.056 179.166 176.094 0.027 0.000 1.051 59 V CA 2.122 64.414 62.300 -0.014 0.000 1.018 59 V CB -1.363 30.405 31.823 -0.091 0.000 0.641 59 V HN 0.617 nan 8.190 nan 0.000 0.445 60 A N -0.735 122.101 122.820 0.026 0.000 1.933 60 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 60 A C 2.557 180.193 177.584 0.086 0.000 1.175 60 A CA 2.213 54.279 52.037 0.047 0.000 0.628 60 A CB -0.749 18.277 19.000 0.043 0.000 0.814 60 A HN 0.492 nan 8.150 nan 0.000 0.444 61 S N -0.592 115.184 115.700 0.126 0.000 2.368 61 S HA -0.055 4.413 4.470 -0.003 0.000 0.224 61 S C 1.805 176.543 174.600 0.230 0.000 1.029 61 S CA 1.428 59.754 58.200 0.209 0.000 0.988 61 S CB -0.389 63.043 63.200 0.387 0.000 0.838 61 S HN 0.484 nan 8.310 nan 0.000 0.462 62 L N 0.966 122.338 121.223 0.249 0.000 2.341 62 L HA 0.185 4.522 4.340 -0.003 0.000 0.214 62 L C 2.776 179.819 176.870 0.288 0.000 1.115 62 L CA 0.610 55.672 54.840 0.371 0.000 0.820 62 L CB -0.569 41.734 42.059 0.407 0.000 0.944 62 L HN 0.359 nan 8.230 nan 0.000 0.452 63 A N 0.847 123.763 122.820 0.160 0.000 1.873 63 A HA -0.293 4.025 4.320 -0.003 0.000 0.218 63 A C 2.597 180.201 177.584 0.032 0.000 1.193 63 A CA 2.150 54.243 52.037 0.094 0.000 0.629 63 A CB -0.870 18.161 19.000 0.052 0.000 0.826 63 A HN 0.386 nan 8.150 nan 0.000 0.447 64 A N -0.288 122.533 122.820 0.001 0.000 1.859 64 A HA -0.277 4.040 4.320 -0.003 0.000 0.218 64 A C 2.136 179.619 177.584 -0.168 0.000 1.209 64 A CA 2.274 54.273 52.037 -0.062 0.000 0.639 64 A CB -0.597 18.372 19.000 -0.052 0.000 0.835 64 A HN 0.583 nan 8.150 nan 0.000 0.450 65 K N -2.503 117.707 120.400 -0.317 0.000 2.228 65 K HA -0.076 4.242 4.320 -0.003 0.000 0.202 65 K C 1.357 177.416 176.600 -0.902 0.000 1.051 65 K CA 1.261 57.105 56.287 -0.739 0.000 0.960 65 K CB -0.088 31.733 32.500 -1.132 0.000 0.743 65 K HN 0.797 nan 8.250 nan 0.000 0.458 66 W N 2.078 123.407 121.300 0.048 0.000 2.871 66 W HA 0.108 4.765 4.660 -0.004 0.000 0.340 66 W C -0.153 176.344 176.519 -0.036 0.000 1.058 66 W CA -0.920 56.426 57.345 0.003 0.000 1.633 66 W CB 0.434 29.929 29.460 0.059 0.000 1.067 66 W HN -0.191 nan 8.180 nan 0.000 0.554 67 K N 0.861 121.331 120.400 0.117 0.000 2.448 67 K HA 0.418 4.736 4.320 -0.003 0.000 0.278 67 K C 1.064 177.682 176.600 0.030 0.000 1.009 67 K CA 0.871 57.194 56.287 0.061 0.000 0.995 67 K CB 0.705 33.222 32.500 0.028 0.000 0.917 67 K HN 0.120 nan 8.250 nan 0.000 0.481 68 G N 1.516 110.328 108.800 0.020 0.000 2.175 68 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.244 68 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.244 68 G C -0.428 174.476 174.900 0.007 0.000 0.982 68 G CA -0.127 44.976 45.100 0.005 0.000 0.641 68 G HN 0.565 nan 8.290 nan 0.000 0.527 69 K N 1.338 121.748 120.400 0.017 0.000 2.130 69 K HA 0.596 4.914 4.320 -0.003 0.000 0.268 69 K C 0.839 177.412 176.600 -0.045 0.000 0.983 69 K CA 0.157 56.447 56.287 0.004 0.000 0.893 69 K CB 1.660 34.189 32.500 0.048 0.000 1.066 69 K HN 0.561 nan 8.250 nan 0.000 0.450 70 S N 0.390 116.062 115.700 -0.047 0.000 2.603 70 S HA 0.105 4.573 4.470 -0.003 0.000 0.268 70 S C 1.167 175.709 174.600 -0.096 0.000 1.317 70 S CA -0.457 57.710 58.200 -0.056 0.000 1.012 70 S CB 1.199 64.377 63.200 -0.036 0.000 0.926 70 S HN 0.453 nan 8.310 nan 0.000 0.539 71 S N 1.565 117.214 115.700 -0.084 0.000 2.370 71 S HA -0.144 4.324 4.470 -0.003 0.000 0.226 71 S C 1.719 176.269 174.600 -0.082 0.000 1.033 71 S CA 1.867 60.009 58.200 -0.096 0.000 1.011 71 S CB -0.668 62.502 63.200 -0.051 0.000 0.852 71 S HN 0.857 nan 8.310 nan 0.000 0.457 72 E N 1.280 121.449 120.200 -0.052 0.000 2.110 72 E HA -0.134 4.214 4.350 -0.003 0.000 0.193 72 E C 1.973 178.550 176.600 -0.039 0.000 0.988 72 E CA 0.994 57.375 56.400 -0.033 0.000 0.804 72 E CB -0.202 29.485 29.700 -0.022 0.000 0.745 72 E HN 0.592 nan 8.360 nan 0.000 0.458 73 E N 0.291 120.457 120.200 -0.057 0.000 2.047 73 E HA -0.133 4.215 4.350 -0.003 0.000 0.191 73 E C 1.968 178.504 176.600 -0.107 0.000 0.987 73 E CA 0.697 57.067 56.400 -0.051 0.000 0.799 73 E CB -0.034 29.645 29.700 -0.034 0.000 0.752 73 E HN 0.198 nan 8.360 nan 0.000 0.449 74 L N 0.588 121.659 121.223 -0.254 0.000 2.012 74 L HA -0.222 4.116 4.340 -0.003 0.000 0.210 74 L C 2.707 179.451 176.870 -0.209 0.000 1.073 74 L CA 0.661 55.164 54.840 -0.561 0.000 0.748 74 L CB -0.523 40.897 42.059 -1.064 0.000 0.891 74 L HN 0.272 nan 8.230 nan 0.000 0.431 75 L N 0.024 121.231 121.223 -0.026 0.000 2.129 75 L HA -0.218 4.120 4.340 -0.003 0.000 0.212 75 L C 2.307 179.289 176.870 0.186 0.000 1.087 75 L CA 1.825 56.780 54.840 0.191 0.000 0.757 75 L CB -0.484 41.627 42.059 0.087 0.000 0.896 75 L HN 0.257 nan 8.230 nan 0.000 0.434 76 E N -1.179 119.071 120.200 0.083 0.000 2.479 76 E HA 0.109 4.457 4.350 -0.003 0.000 0.193 76 E C 0.177 176.832 176.600 0.090 0.000 1.049 76 E CA 0.210 56.651 56.400 0.068 0.000 0.870 76 E CB -0.192 29.527 29.700 0.033 0.000 0.944 76 E HN 0.399 nan 8.360 nan 0.000 0.492 77 T N 2.123 116.743 114.554 0.110 0.000 2.781 77 T HA 0.305 4.652 4.350 -0.003 0.000 0.305 77 T C 1.555 176.364 174.700 0.181 0.000 1.001 77 T CA -0.288 61.878 62.100 0.110 0.000 0.950 77 T CB 0.926 69.820 68.868 0.043 0.000 0.955 77 T HN -0.025 nan 8.240 nan 0.000 0.471 78 L N 1.813 123.136 121.223 0.167 0.000 2.079 78 L HA -0.115 4.223 4.340 -0.003 0.000 0.210 78 L C 2.459 179.422 176.870 0.155 0.000 1.081 78 L CA 1.233 56.175 54.840 0.170 0.000 0.752 78 L CB -0.316 41.789 42.059 0.077 0.000 0.896 78 L HN 0.563 nan 8.230 nan 0.000 0.433 79 D N -0.019 120.483 120.400 0.170 0.000 2.182 79 D HA -0.270 4.368 4.640 -0.003 0.000 0.201 79 D C 1.999 178.403 176.300 0.173 0.000 0.986 79 D CA 1.073 55.214 54.000 0.235 0.000 0.847 79 D CB -0.059 40.979 40.800 0.397 0.000 0.942 79 D HN 0.302 nan 8.370 nan 0.000 0.467 80 F N -0.481 119.229 119.950 -0.401 0.000 2.102 80 F HA -0.236 4.290 4.527 -0.003 0.000 0.298 80 F C 1.686 177.093 175.800 -0.656 0.000 1.105 80 F CA 1.350 58.675 58.000 -1.124 0.000 1.239 80 F CB -0.324 37.702 39.000 -1.624 0.000 0.991 80 F HN -0.006 nan 8.300 nan 0.000 0.474 81 Y N 0.415 120.446 120.300 -0.449 0.000 2.352 81 Y HA -0.066 4.482 4.550 -0.004 0.000 0.292 81 Y C 2.487 178.228 175.900 -0.264 0.000 1.136 81 Y CA 1.095 58.928 58.100 -0.445 0.000 1.227 81 Y CB -0.467 37.849 38.460 -0.239 0.000 0.991 81 Y HN -0.043 nan 8.280 nan 0.000 0.545 82 R N 0.017 120.499 120.500 -0.030 0.000 2.092 82 R HA -0.145 4.193 4.340 -0.003 0.000 0.231 82 R C 1.341 177.633 176.300 -0.013 0.000 1.119 82 R CA 1.510 57.614 56.100 0.005 0.000 0.970 82 R CB -0.306 30.030 30.300 0.060 0.000 0.864 82 R HN 0.361 nan 8.270 nan 0.000 0.440 83 D N 0.675 121.075 120.400 0.000 0.000 2.178 83 D HA -0.080 4.558 4.640 -0.003 0.000 0.202 83 D C 1.901 178.208 176.300 0.012 0.000 0.974 83 D CA 0.923 54.966 54.000 0.072 0.000 0.841 83 D CB -0.013 40.967 40.800 0.300 0.000 0.953 83 D HN 0.226 nan 8.370 nan 0.000 0.478 84 I N 0.490 120.985 120.570 -0.126 0.000 2.286 84 I HA -0.178 3.990 4.170 -0.003 0.000 0.245 84 I C 2.315 178.422 176.117 -0.016 0.000 1.104 84 I CA 0.611 61.898 61.300 -0.022 0.000 1.397 84 I CB -0.022 37.827 38.000 -0.252 0.000 1.072 84 I HN -0.069 nan 8.210 nan 0.000 0.417 85 I N -0.082 120.447 120.570 -0.070 0.000 2.252 85 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 85 I C 1.692 177.746 176.117 -0.106 0.000 1.102 85 I CA 1.344 62.602 61.300 -0.071 0.000 1.385 85 I CB -0.176 37.784 38.000 -0.067 0.000 1.064 85 I HN 0.066 nan 8.210 nan 0.000 0.414 86 S N 0.323 115.953 115.700 -0.116 0.000 2.602 86 S HA 0.265 4.733 4.470 -0.003 0.000 0.240 86 S C 0.730 175.185 174.600 -0.242 0.000 0.992 86 S CA -0.272 57.846 58.200 -0.137 0.000 0.971 86 S CB 0.274 63.438 63.200 -0.060 0.000 0.855 86 S HN 0.444 nan 8.310 nan 0.000 0.481 87 G N 3.306 111.839 108.800 -0.444 0.000 2.544 87 G HA2 0.269 4.227 3.960 -0.003 0.000 0.242 87 G HA3 0.269 4.227 3.960 -0.003 0.000 0.242 87 G C -2.229 172.100 174.900 -0.950 0.000 1.247 87 G CA -1.142 43.513 45.100 -0.743 0.000 0.840 87 G HN 0.080 nan 8.290 nan 0.000 0.578 88 P HA 0.160 nan 4.420 nan 0.000 0.232 88 P C -1.067 176.203 177.300 -0.050 0.000 1.738 88 P CA 0.172 63.150 63.100 -0.203 0.000 0.948 88 P CB -0.908 30.788 31.700 -0.005 0.000 1.943 89 F N -2.841 117.151 119.950 0.070 0.000 2.713 89 F HA 0.571 5.096 4.527 -0.004 0.000 0.311 89 F C -0.464 175.395 175.800 0.098 0.000 1.141 89 F CA -1.999 56.051 58.000 0.084 0.000 0.939 89 F CB 0.898 39.956 39.000 0.098 0.000 1.325 89 F HN -0.220 nan 8.300 nan 0.000 0.453 90 E N 1.058 121.491 120.200 0.389 0.000 2.343 90 E HA 0.497 4.845 4.350 -0.003 0.000 0.269 90 E C -1.415 175.440 176.600 0.425 0.000 1.047 90 E CA -0.614 55.990 56.400 0.339 0.000 0.874 90 E CB 1.005 30.921 29.700 0.360 0.000 1.033 90 E HN 0.597 nan 8.360 nan 0.000 0.409 91 K N 2.613 123.170 120.400 0.261 0.000 2.371 91 K HA 0.469 4.787 4.320 -0.003 0.000 0.251 91 K C -1.399 175.218 176.600 0.028 0.000 0.934 91 K CA -0.728 55.658 56.287 0.165 0.000 0.798 91 K CB 1.771 34.349 32.500 0.130 0.000 1.204 91 K HN 0.248 nan 8.250 nan 0.000 0.427 92 L N 3.593 124.742 121.223 -0.124 0.000 2.349 92 L HA 0.579 4.917 4.340 -0.003 0.000 0.278 92 L C -1.682 175.235 176.870 0.079 0.000 0.996 92 L CA -0.459 54.294 54.840 -0.145 0.000 0.825 92 L CB 1.020 42.702 42.059 -0.629 0.000 1.243 92 L HN 0.619 nan 8.230 nan 0.000 0.412 93 I N 5.120 125.796 120.570 0.176 0.000 2.362 93 I HA 0.533 4.701 4.170 -0.003 0.000 0.289 93 I C -0.181 176.057 176.117 0.202 0.000 0.994 93 I CA -0.421 61.009 61.300 0.217 0.000 1.158 93 I CB 1.347 39.487 38.000 0.234 0.000 1.315 93 I HN 0.486 nan 8.210 nan 0.000 0.451 94 R N 4.984 125.569 120.500 0.141 0.000 2.360 94 R HA 0.602 4.940 4.340 -0.003 0.000 0.318 94 R C -0.639 175.665 176.300 0.006 0.000 0.950 94 R CA -0.518 55.485 56.100 -0.161 0.000 0.837 94 R CB 1.649 31.801 30.300 -0.247 0.000 1.165 94 R HN 0.842 nan 8.270 nan 0.000 0.458 95 G N 1.876 110.598 108.800 -0.129 0.000 2.370 95 G HA2 0.367 4.325 3.960 -0.003 0.000 0.317 95 G HA3 0.367 4.325 3.960 -0.003 0.000 0.317 95 G C -0.972 173.821 174.900 -0.178 0.000 1.162 95 G CA -0.236 44.835 45.100 -0.049 0.000 0.922 95 G HN 0.490 nan 8.290 nan 0.000 0.454 96 S N 1.476 117.149 115.700 -0.044 0.000 2.498 96 S HA 0.410 4.878 4.470 -0.003 0.000 0.317 96 S C -0.078 174.506 174.600 -0.027 0.000 1.090 96 S CA -0.751 57.406 58.200 -0.073 0.000 1.089 96 S CB 1.609 64.769 63.200 -0.067 0.000 0.997 96 S HN 0.494 nan 8.310 nan 0.000 0.470 97 K N 2.075 122.445 120.400 -0.049 0.000 2.382 97 K HA 0.315 4.633 4.320 -0.003 0.000 0.275 97 K C 0.727 177.344 176.600 0.029 0.000 1.009 97 K CA 0.135 56.424 56.287 0.003 0.000 0.970 97 K CB 0.234 32.755 32.500 0.035 0.000 0.934 97 K HN 0.528 nan 8.250 nan 0.000 0.479 98 I N 1.167 121.754 120.570 0.028 0.000 3.039 98 I HA 0.041 4.209 4.170 -0.003 0.000 0.270 98 I C 0.481 176.570 176.117 -0.046 0.000 1.150 98 I CA 0.348 61.641 61.300 -0.012 0.000 1.448 98 I CB 0.312 38.290 38.000 -0.037 0.000 1.197 98 I HN 0.329 nan 8.210 nan 0.000 0.450 99 R N 1.385 121.854 120.500 -0.051 0.000 2.711 99 R HA 0.304 4.642 4.340 -0.003 0.000 0.284 99 R C -0.387 175.975 176.300 0.103 0.000 0.968 99 R CA -0.654 55.407 56.100 -0.066 0.000 0.924 99 R CB 1.988 32.077 30.300 -0.352 0.000 1.162 99 R HN 0.031 nan 8.270 nan 0.000 0.465 100 E N 3.235 123.495 120.200 0.101 0.000 2.366 100 E HA 0.098 4.446 4.350 -0.003 0.000 0.266 100 E C -1.086 175.644 176.600 0.216 0.000 1.015 100 E CA 0.156 56.644 56.400 0.148 0.000 0.906 100 E CB 0.501 30.260 29.700 0.098 0.000 0.979 100 E HN 0.322 nan 8.360 nan 0.000 0.443 101 L N 3.754 125.128 121.223 0.251 0.000 2.431 101 L HA 0.310 4.648 4.340 -0.003 0.000 0.266 101 L C -0.084 176.962 176.870 0.292 0.000 0.978 101 L CA -0.949 54.053 54.840 0.270 0.000 0.822 101 L CB 2.161 44.405 42.059 0.308 0.000 1.310 101 L HN 0.643 nan 8.230 nan 0.000 0.409 102 S N 0.664 116.488 115.700 0.206 0.000 2.614 102 S HA 0.290 4.758 4.470 -0.003 0.000 0.265 102 S C 1.203 175.962 174.600 0.264 0.000 1.303 102 S CA -0.025 58.262 58.200 0.145 0.000 1.000 102 S CB 1.482 64.729 63.200 0.078 0.000 0.935 102 S HN 0.797 nan 8.310 nan 0.000 0.551 103 G N 1.202 110.093 108.800 0.152 0.000 2.446 103 G HA2 -0.102 3.856 3.960 -0.003 0.000 0.217 103 G HA3 -0.102 3.856 3.960 -0.003 0.000 0.217 103 G C -1.073 174.025 174.900 0.330 0.000 1.168 103 G CA 0.838 46.146 45.100 0.346 0.000 0.771 103 G HN 0.655 nan 8.290 nan 0.000 0.551 104 P HA -0.013 nan 4.420 nan 0.000 0.216 104 P C 1.669 179.015 177.300 0.076 0.000 1.153 104 P CA 1.271 64.439 63.100 0.113 0.000 0.848 104 P CB 0.033 31.779 31.700 0.075 0.000 0.787 105 E N -1.627 118.632 120.200 0.098 0.000 2.031 105 E HA -0.239 4.109 4.350 -0.003 0.000 0.193 105 E C 2.059 178.678 176.600 0.032 0.000 0.994 105 E CA 1.154 57.585 56.400 0.052 0.000 0.800 105 E CB -0.709 29.035 29.700 0.073 0.000 0.752 105 E HN 0.278 nan 8.360 nan 0.000 0.447 106 Y N 1.738 122.050 120.300 0.019 0.000 2.145 106 Y HA -0.255 4.293 4.550 -0.003 0.000 0.286 106 Y C 2.590 178.422 175.900 -0.113 0.000 1.145 106 Y CA 1.933 60.015 58.100 -0.030 0.000 1.148 106 Y CB -0.481 38.007 38.460 0.046 0.000 0.981 106 Y HN 0.037 nan 8.280 nan 0.000 0.507 107 S N 0.528 116.058 115.700 -0.284 0.000 2.447 107 S HA -0.219 4.249 4.470 -0.003 0.000 0.233 107 S C 2.175 176.613 174.600 -0.271 0.000 1.006 107 S CA 0.969 58.886 58.200 -0.472 0.000 0.957 107 S CB -0.679 62.221 63.200 -0.501 0.000 0.773 107 S HN 0.615 nan 8.310 nan 0.000 0.507 108 R N 1.762 122.152 120.500 -0.183 0.000 2.094 108 R HA -0.139 4.199 4.340 -0.003 0.000 0.239 108 R C 1.983 178.173 176.300 -0.183 0.000 1.137 108 R CA 1.759 57.777 56.100 -0.137 0.000 0.943 108 R CB -0.197 30.042 30.300 -0.101 0.000 0.850 108 R HN 0.299 nan 8.270 nan 0.000 0.433 109 K N 0.129 120.387 120.400 -0.237 0.000 2.025 109 K HA -0.072 4.246 4.320 -0.003 0.000 0.207 109 K C 2.216 178.663 176.600 -0.254 0.000 1.049 109 K CA 1.284 57.434 56.287 -0.230 0.000 0.933 109 K CB -0.642 31.714 32.500 -0.240 0.000 0.714 109 K HN 0.134 nan 8.250 nan 0.000 0.438 110 V N 2.263 121.965 119.914 -0.352 0.000 2.282 110 V HA -0.270 3.848 4.120 -0.003 0.000 0.249 110 V C 2.539 178.461 176.094 -0.286 0.000 1.057 110 V CA 1.871 63.983 62.300 -0.314 0.000 1.032 110 V CB -0.529 31.093 31.823 -0.336 0.000 0.645 110 V HN 0.289 nan 8.190 nan 0.000 0.447 111 M N -0.823 118.609 119.600 -0.279 0.000 2.159 111 M HA -0.199 4.279 4.480 -0.003 0.000 0.263 111 M C 2.193 178.357 176.300 -0.227 0.000 1.063 111 M CA 1.773 56.896 55.300 -0.294 0.000 1.110 111 M CB -0.576 31.914 32.600 -0.183 0.000 1.374 111 M HN 0.399 nan 8.290 nan 0.000 0.411 112 E N 0.586 120.672 120.200 -0.189 0.000 2.038 112 E HA -0.193 4.155 4.350 -0.003 0.000 0.195 112 E C 1.806 178.304 176.600 -0.171 0.000 1.000 112 E CA 1.286 57.587 56.400 -0.165 0.000 0.803 112 E CB -0.129 29.486 29.700 -0.142 0.000 0.750 112 E HN 0.478 nan 8.360 nan 0.000 0.448 113 N N 0.435 119.035 118.700 -0.167 0.000 2.104 113 N HA -0.149 4.589 4.740 -0.003 0.000 0.190 113 N C 1.914 177.343 175.510 -0.135 0.000 1.024 113 N CA 1.081 54.046 53.050 -0.142 0.000 0.853 113 N CB -0.724 37.678 38.487 -0.141 0.000 1.008 113 N HN 0.228 nan 8.380 nan 0.000 0.424 114 C N 0.207 119.398 119.300 -0.181 0.000 2.432 114 C HA -0.002 4.456 4.460 -0.003 0.000 0.277 114 C C 2.893 177.797 174.990 -0.143 0.000 1.249 114 C CA 0.243 59.167 59.018 -0.156 0.000 1.725 114 C CB -0.926 26.656 27.740 -0.263 0.000 2.028 114 C HN 0.222 nan 8.230 nan 0.000 0.477 115 V N 1.422 121.191 119.914 -0.240 0.000 2.343 115 V HA -0.213 3.905 4.120 -0.003 0.000 0.247 115 V C 2.701 178.563 176.094 -0.387 0.000 1.051 115 V CA 2.186 64.231 62.300 -0.424 0.000 1.036 115 V CB -1.266 30.276 31.823 -0.468 0.000 0.654 115 V HN 0.607 nan 8.190 nan 0.000 0.451 116 A N -0.205 122.470 122.820 -0.241 0.000 1.877 116 A HA -0.310 4.008 4.320 -0.003 0.000 0.216 116 A C 2.120 179.612 177.584 -0.153 0.000 1.186 116 A CA 2.393 54.315 52.037 -0.191 0.000 0.620 116 A CB -0.860 18.056 19.000 -0.140 0.000 0.822 116 A HN 0.769 nan 8.150 nan 0.000 0.443 117 H N 0.053 119.026 119.070 -0.162 0.000 2.290 117 H HA -0.071 4.483 4.556 -0.003 0.000 0.298 117 H C 1.740 177.015 175.328 -0.089 0.000 1.087 117 H CA 2.106 58.090 56.048 -0.107 0.000 1.291 117 H CB -0.434 29.280 29.762 -0.080 0.000 1.369 117 H HN 0.337 nan 8.280 nan 0.000 0.492 118 L N 0.219 121.279 121.223 -0.272 0.000 2.013 118 L HA -0.226 4.112 4.340 -0.003 0.000 0.212 118 L C 2.650 179.412 176.870 -0.179 0.000 1.073 118 L CA 1.996 56.705 54.840 -0.218 0.000 0.753 118 L CB -0.442 41.633 42.059 0.028 0.000 0.890 118 L HN 0.315 nan 8.230 nan 0.000 0.432 119 K N -0.687 119.586 120.400 -0.210 0.000 2.057 119 K HA -0.165 4.153 4.320 -0.003 0.000 0.207 119 K C 2.409 178.924 176.600 -0.141 0.000 1.049 119 K CA 1.500 57.707 56.287 -0.134 0.000 0.931 119 K CB -0.278 32.108 32.500 -0.191 0.000 0.714 119 K HN 0.138 nan 8.250 nan 0.000 0.440 120 S N 1.010 116.592 115.700 -0.198 0.000 2.387 120 S HA -0.116 4.352 4.470 -0.003 0.000 0.230 120 S C 1.690 176.192 174.600 -0.163 0.000 1.035 120 S CA 1.576 59.666 58.200 -0.184 0.000 1.014 120 S CB -0.130 62.944 63.200 -0.210 0.000 0.836 120 S HN 0.241 nan 8.310 nan 0.000 0.466 121 V N -1.735 118.041 119.914 -0.229 0.000 3.342 121 V HA 0.619 4.737 4.120 -0.003 0.000 0.322 121 V C 1.184 177.221 176.094 -0.093 0.000 1.370 121 V CA 0.235 62.441 62.300 -0.157 0.000 1.170 121 V CB -0.818 30.877 31.823 -0.214 0.000 1.101 121 V HN 0.594 nan 8.190 nan 0.000 0.442 122 G N 1.530 110.286 108.800 -0.074 0.000 2.198 122 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.260 122 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.260 122 G C 0.402 175.296 174.900 -0.009 0.000 1.025 122 G CA 0.803 45.886 45.100 -0.029 0.000 0.769 122 G HN 1.561 nan 8.290 nan 0.000 0.507 123 T N -3.492 111.059 114.554 -0.005 0.000 3.514 123 T HA 0.510 4.858 4.350 -0.003 0.000 0.259 123 T C -0.575 174.184 174.700 0.098 0.000 1.466 123 T CA -0.704 61.410 62.100 0.023 0.000 1.562 123 T CB 0.522 69.395 68.868 0.009 0.000 0.924 123 T HN 0.782 nan 8.240 nan 0.000 0.678 124 Y N 1.362 121.631 120.300 -0.052 0.000 2.584 124 Y HA 0.637 5.185 4.550 -0.004 0.000 0.358 124 Y C 0.402 176.285 175.900 -0.029 0.000 1.028 124 Y CA -1.170 56.904 58.100 -0.043 0.000 1.148 124 Y CB 0.520 38.946 38.460 -0.056 0.000 1.126 124 Y HN 0.624 nan 8.280 nan 0.000 0.658 125 G N 1.158 109.811 108.800 -0.245 0.000 2.583 125 G HA2 0.118 4.076 3.960 -0.003 0.000 0.280 125 G HA3 0.118 4.076 3.960 -0.003 0.000 0.280 125 G C 0.301 175.009 174.900 -0.320 0.000 1.376 125 G CA -0.337 44.631 45.100 -0.220 0.000 1.043 125 G HN 0.334 nan 8.290 nan 0.000 0.538 126 D N -0.094 120.191 120.400 -0.192 0.000 2.123 126 D HA -0.129 4.509 4.640 -0.003 0.000 0.196 126 D C 2.681 178.891 176.300 -0.151 0.000 0.992 126 D CA 1.553 55.454 54.000 -0.166 0.000 0.833 126 D CB -0.453 40.292 40.800 -0.091 0.000 0.954 126 D HN 0.333 nan 8.370 nan 0.000 0.455 127 A N 1.024 123.776 122.820 -0.113 0.000 1.883 127 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 127 A C 2.104 179.639 177.584 -0.081 0.000 1.186 127 A CA 1.708 53.703 52.037 -0.070 0.000 0.624 127 A CB -0.486 18.489 19.000 -0.041 0.000 0.822 127 A HN 0.082 nan 8.150 nan 0.000 0.444 128 E N -0.003 120.111 120.200 -0.144 0.000 2.106 128 E HA 0.032 4.380 4.350 -0.003 0.000 0.192 128 E C 2.189 178.693 176.600 -0.160 0.000 0.984 128 E CA 1.221 57.550 56.400 -0.120 0.000 0.806 128 E CB -0.475 29.163 29.700 -0.104 0.000 0.750 128 E HN 0.582 nan 8.360 nan 0.000 0.458 129 A N 0.930 123.516 122.820 -0.390 0.000 1.898 129 A HA -0.215 4.103 4.320 -0.003 0.000 0.216 129 A C 1.968 179.534 177.584 -0.031 0.000 1.181 129 A CA 1.538 53.431 52.037 -0.239 0.000 0.620 129 A CB -0.415 18.396 19.000 -0.314 0.000 0.819 129 A HN 0.198 nan 8.150 nan 0.000 0.442 130 E N -0.223 119.952 120.200 -0.043 0.000 2.077 130 E HA -0.095 4.252 4.350 -0.003 0.000 0.193 130 E C 2.291 178.931 176.600 0.066 0.000 0.989 130 E CA 0.912 57.322 56.400 0.017 0.000 0.800 130 E CB -0.277 29.425 29.700 0.003 0.000 0.746 130 E HN 0.618 nan 8.360 nan 0.000 0.452 131 A N 1.052 123.911 122.820 0.065 0.000 1.933 131 A HA -0.177 4.141 4.320 -0.003 0.000 0.218 131 A C 2.095 179.793 177.584 0.190 0.000 1.175 131 A CA 1.222 53.332 52.037 0.122 0.000 0.628 131 A CB -0.248 18.815 19.000 0.106 0.000 0.814 131 A HN 0.120 nan 8.150 nan 0.000 0.444 132 M N -1.004 118.689 119.600 0.155 0.000 2.296 132 M HA -0.090 4.388 4.480 -0.003 0.000 0.265 132 M C 2.143 178.581 176.300 0.231 0.000 1.064 132 M CA 1.533 56.934 55.300 0.167 0.000 1.109 132 M CB -1.087 31.590 32.600 0.128 0.000 1.396 132 M HN 0.577 nan 8.290 nan 0.000 0.430 133 Q N 0.878 120.785 119.800 0.179 0.000 2.123 133 Q HA -0.108 4.230 4.340 -0.003 0.000 0.199 133 Q C 1.947 178.070 176.000 0.205 0.000 0.966 133 Q CA 1.680 57.584 55.803 0.168 0.000 0.845 133 Q CB -0.205 28.599 28.738 0.110 0.000 0.907 133 Q HN 0.475 nan 8.270 nan 0.000 0.439 134 K N -1.094 119.431 120.400 0.209 0.000 2.097 134 K HA -0.123 4.195 4.320 -0.003 0.000 0.205 134 K C 1.904 178.681 176.600 0.296 0.000 1.050 134 K CA 0.984 57.395 56.287 0.205 0.000 0.938 134 K CB -0.311 32.290 32.500 0.169 0.000 0.718 134 K HN 0.278 nan 8.250 nan 0.000 0.442 135 F N 1.256 121.334 119.950 0.213 0.000 2.075 135 F HA -0.218 4.307 4.527 -0.002 0.000 0.297 135 F C 2.090 178.142 175.800 0.420 0.000 1.113 135 F CA 1.769 59.965 58.000 0.327 0.000 1.218 135 F CB -0.401 38.772 39.000 0.287 0.000 0.984 135 F HN 0.097 nan 8.300 nan 0.000 0.472 136 A N -0.111 123.063 122.820 0.590 0.000 1.883 136 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 136 A C 1.997 179.776 177.584 0.324 0.000 1.186 136 A CA 2.039 54.331 52.037 0.425 0.000 0.624 136 A CB -1.056 18.107 19.000 0.271 0.000 0.822 136 A HN 0.472 nan 8.150 nan 0.000 0.444 137 E N -0.175 120.170 120.200 0.241 0.000 2.097 137 E HA -0.123 4.225 4.350 -0.003 0.000 0.196 137 E C 2.132 178.815 176.600 0.137 0.000 1.000 137 E CA 1.493 57.988 56.400 0.159 0.000 0.804 137 E CB -0.469 29.305 29.700 0.124 0.000 0.740 137 E HN 0.552 nan 8.360 nan 0.000 0.454 138 A N -0.902 122.012 122.820 0.157 0.000 2.019 138 A HA -0.144 4.174 4.320 -0.003 0.000 0.219 138 A C 1.853 179.394 177.584 -0.071 0.000 1.164 138 A CA 1.168 53.253 52.037 0.080 0.000 0.644 138 A CB -0.609 18.427 19.000 0.061 0.000 0.805 138 A HN 0.303 nan 8.150 nan 0.000 0.449 139 F N -0.386 119.552 119.950 -0.020 0.000 2.530 139 F HA 0.098 4.624 4.527 -0.002 0.000 0.292 139 F C 2.145 177.837 175.800 -0.179 0.000 1.109 139 F CA 0.855 58.752 58.000 -0.173 0.000 1.450 139 F CB 0.023 39.056 39.000 0.054 0.000 1.114 139 F HN 0.062 nan 8.300 nan 0.000 0.560 140 K N 0.368 120.827 120.400 0.098 0.000 2.059 140 K HA -0.182 4.136 4.320 -0.003 0.000 0.212 140 K C -0.749 175.819 176.600 -0.053 0.000 1.050 140 K CA 1.739 58.050 56.287 0.039 0.000 0.927 140 K CB -1.539 30.991 32.500 0.049 0.000 0.714 140 K HN 0.215 nan 8.250 nan 0.000 0.447 141 P HA 0.027 nan 4.420 nan 0.000 0.245 141 P C -0.320 176.840 177.300 -0.233 0.000 1.212 141 P CA 0.504 63.522 63.100 -0.136 0.000 0.774 141 P CB 0.162 31.789 31.700 -0.122 0.000 0.999 142 V N 0.475 120.176 119.914 -0.354 0.000 2.630 142 V HA 0.439 4.557 4.120 -0.003 0.000 0.305 142 V C 0.030 175.813 176.094 -0.518 0.000 1.046 142 V CA -0.697 61.257 62.300 -0.578 0.000 0.934 142 V CB 1.808 32.975 31.823 -1.094 0.000 1.003 142 V HN -0.032 nan 8.190 nan 0.000 0.451 143 N N 1.386 119.749 118.700 -0.562 0.000 2.225 143 N HA 0.570 5.308 4.740 -0.003 0.000 0.298 143 N C -1.566 173.642 175.510 -0.504 0.000 1.076 143 N CA -0.549 52.275 53.050 -0.377 0.000 0.792 143 N CB 1.600 39.986 38.487 -0.169 0.000 1.498 143 N HN 0.440 nan 8.380 nan 0.000 0.474 144 F N 3.334 123.272 119.950 -0.021 0.000 2.363 144 F HA 0.417 4.943 4.527 -0.003 0.000 0.366 144 F C -1.847 173.954 175.800 0.002 0.000 1.083 144 F CA -1.521 56.466 58.000 -0.022 0.000 1.176 144 F CB 1.357 40.329 39.000 -0.046 0.000 1.432 144 F HN 0.249 nan 8.300 nan 0.000 0.482 145 P HA 0.172 nan 4.420 nan 0.000 0.274 145 P C -2.691 174.667 177.300 0.097 0.000 1.256 145 P CA -1.801 61.354 63.100 0.091 0.000 0.795 145 P CB 0.265 31.992 31.700 0.045 0.000 1.038 146 P HA -0.020 nan 4.420 nan 0.000 0.263 146 P C 1.114 178.441 177.300 0.044 0.000 1.175 146 P CA 1.833 64.960 63.100 0.046 0.000 0.761 146 P CB -0.405 31.308 31.700 0.021 0.000 0.794 147 G N 1.725 110.547 108.800 0.038 0.000 2.268 147 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.240 147 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.240 147 G C 0.522 175.450 174.900 0.048 0.000 1.010 147 G CA 0.055 45.172 45.100 0.028 0.000 0.618 147 G HN 0.856 nan 8.290 nan 0.000 0.516 148 A N -0.036 122.842 122.820 0.096 0.000 2.406 148 A HA 0.727 5.045 4.320 -0.003 0.000 0.243 148 A C 0.635 178.321 177.584 0.170 0.000 1.082 148 A CA 1.390 53.530 52.037 0.171 0.000 0.786 148 A CB 0.515 19.663 19.000 0.247 0.000 1.029 148 A HN 1.294 nan 8.150 nan 0.000 0.495 149 S N -1.176 114.654 115.700 0.217 0.000 2.595 149 S HA 0.607 5.075 4.470 -0.003 0.000 0.281 149 S C -1.016 173.677 174.600 0.154 0.000 1.117 149 S CA -0.506 57.699 58.200 0.009 0.000 0.873 149 S CB 1.758 64.849 63.200 -0.182 0.000 1.108 149 S HN 1.297 nan 8.310 nan 0.000 0.477 150 V N 2.182 121.976 119.914 -0.200 0.000 2.604 150 V HA 0.738 4.856 4.120 -0.003 0.000 0.305 150 V C -2.035 173.797 176.094 -0.436 0.000 1.043 150 V CA -0.641 61.581 62.300 -0.130 0.000 0.888 150 V CB 1.093 32.760 31.823 -0.260 0.000 0.995 150 V HN 0.788 nan 8.190 nan 0.000 0.429 151 F N 6.331 126.078 119.950 -0.338 0.000 2.477 151 F HA 0.576 5.101 4.527 -0.003 0.000 0.335 151 F C -0.791 174.812 175.800 -0.328 0.000 1.130 151 F CA -0.463 57.390 58.000 -0.245 0.000 0.948 151 F CB 1.718 40.607 39.000 -0.185 0.000 1.154 151 F HN 0.432 nan 8.300 nan 0.000 0.439 152 Y N 2.605 122.984 120.300 0.131 0.000 2.353 152 Y HA 0.424 4.972 4.550 -0.003 0.000 0.340 152 Y C 0.239 176.189 175.900 0.083 0.000 0.972 152 Y CA -0.790 57.376 58.100 0.110 0.000 1.157 152 Y CB 1.193 39.742 38.460 0.148 0.000 1.157 152 Y HN 0.426 nan 8.280 nan 0.000 0.495 153 R N 3.624 124.238 120.500 0.189 0.000 2.215 153 R HA 0.202 4.539 4.340 -0.003 0.000 0.337 153 R C -0.704 175.682 176.300 0.142 0.000 1.010 153 R CA -0.477 55.700 56.100 0.128 0.000 0.871 153 R CB 0.605 30.955 30.300 0.085 0.000 1.134 153 R HN 0.726 nan 8.270 nan 0.000 0.477 154 Q N 3.447 123.328 119.800 0.134 0.000 2.406 154 Q HA 0.097 4.435 4.340 -0.003 0.000 0.242 154 Q C -0.864 175.197 176.000 0.102 0.000 1.036 154 Q CA -0.144 55.726 55.803 0.112 0.000 0.904 154 Q CB 1.153 29.940 28.738 0.082 0.000 1.244 154 Q HN 0.583 nan 8.270 nan 0.000 0.478 155 S N 4.504 120.259 115.700 0.092 0.000 2.565 155 S HA 0.308 4.776 4.470 -0.003 0.000 0.274 155 S C -1.544 173.085 174.600 0.047 0.000 1.309 155 S CA -1.393 56.856 58.200 0.082 0.000 1.043 155 S CB 0.880 64.124 63.200 0.073 0.000 0.939 155 S HN 0.611 nan 8.310 nan 0.000 0.504 156 P HA 0.042 nan 4.420 nan 0.000 0.237 156 P C -0.083 177.218 177.300 0.002 0.000 1.178 156 P CA 0.585 63.678 63.100 -0.013 0.000 0.766 156 P CB 0.021 31.703 31.700 -0.031 0.000 0.876 157 D N 0.157 120.571 120.400 0.023 0.000 2.325 157 D HA 0.151 4.789 4.640 -0.003 0.000 0.234 157 D C 1.328 177.645 176.300 0.027 0.000 1.122 157 D CA 0.414 54.428 54.000 0.024 0.000 0.850 157 D CB -0.439 40.379 40.800 0.029 0.000 0.921 157 D HN 0.178 nan 8.370 nan 0.000 0.513 158 G N 1.279 110.096 108.800 0.029 0.000 2.171 158 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.238 158 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.238 158 G C 0.120 175.051 174.900 0.051 0.000 1.039 158 G CA -0.284 44.838 45.100 0.036 0.000 0.759 158 G HN 0.376 nan 8.290 nan 0.000 0.501 159 I N -0.561 120.045 120.570 0.059 0.000 2.647 159 I HA 0.570 4.738 4.170 -0.003 0.000 0.295 159 I C -0.586 175.588 176.117 0.094 0.000 1.078 159 I CA -1.245 60.099 61.300 0.073 0.000 1.048 159 I CB 2.069 40.106 38.000 0.061 0.000 1.239 159 I HN 0.046 nan 8.210 nan 0.000 0.421 160 L N 5.142 126.438 121.223 0.122 0.000 2.316 160 L HA 0.706 5.044 4.340 -0.003 0.000 0.280 160 L C 0.004 176.955 176.870 0.136 0.000 1.006 160 L CA 0.074 55.012 54.840 0.162 0.000 0.836 160 L CB 1.290 43.494 42.059 0.241 0.000 1.221 160 L HN 0.627 nan 8.230 nan 0.000 0.418 161 G N 5.786 114.646 108.800 0.100 0.000 2.356 161 G HA2 0.561 4.519 3.960 -0.003 0.000 0.298 161 G HA3 0.561 4.519 3.960 -0.003 0.000 0.298 161 G C -1.044 173.838 174.900 -0.030 0.000 1.145 161 G CA -0.552 44.564 45.100 0.026 0.000 0.850 161 G HN 0.582 nan 8.290 nan 0.000 0.487 162 L N 1.693 122.816 121.223 -0.167 0.000 2.333 162 L HA 0.531 4.869 4.340 -0.003 0.000 0.280 162 L C -0.025 176.447 176.870 -0.664 0.000 1.004 162 L CA -0.548 54.029 54.840 -0.437 0.000 0.820 162 L CB 2.055 43.800 42.059 -0.523 0.000 1.247 162 L HN 0.407 nan 8.230 nan 0.000 0.416 163 S N 2.293 117.545 115.700 -0.747 0.000 2.526 163 S HA 0.752 5.220 4.470 -0.003 0.000 0.293 163 S C -0.981 173.191 174.600 -0.714 0.000 1.092 163 S CA -0.488 57.330 58.200 -0.636 0.000 0.980 163 S CB 1.566 64.579 63.200 -0.312 0.000 1.048 163 S HN 0.293 nan 8.310 nan 0.000 0.483 164 F N 1.134 121.071 119.950 -0.022 0.000 2.540 164 F HA 0.662 5.186 4.527 -0.004 0.000 0.317 164 F C 0.441 176.277 175.800 0.059 0.000 1.104 164 F CA -0.686 57.337 58.000 0.038 0.000 0.913 164 F CB 2.047 40.972 39.000 -0.123 0.000 1.170 164 F HN 0.484 nan 8.300 nan 0.000 0.450 165 S N 3.081 118.986 115.700 0.341 0.000 2.542 165 S HA 0.493 4.961 4.470 -0.003 0.000 0.293 165 S C -2.003 172.696 174.600 0.165 0.000 1.089 165 S CA -1.864 56.466 58.200 0.216 0.000 0.961 165 S CB 1.888 65.261 63.200 0.288 0.000 1.062 165 S HN 0.407 nan 8.310 nan 0.000 0.483 166 P HA 0.080 nan 4.420 nan 0.000 0.229 166 P C -0.250 177.093 177.300 0.071 0.000 1.160 166 P CA 0.933 64.065 63.100 0.053 0.000 0.777 166 P CB -0.079 31.633 31.700 0.019 0.000 0.814 167 D N -1.444 119.008 120.400 0.086 0.000 3.224 167 D HA 0.102 4.739 4.640 -0.003 0.000 0.268 167 D C 0.821 177.180 176.300 0.097 0.000 1.310 167 D CA -0.125 53.918 54.000 0.072 0.000 1.035 167 D CB -0.744 40.082 40.800 0.044 0.000 1.293 167 D HN -0.203 nan 8.370 nan 0.000 0.630 168 T N -2.666 111.928 114.554 0.067 0.000 3.086 168 T HA 0.223 4.571 4.350 -0.003 0.000 0.250 168 T C 0.598 175.411 174.700 0.188 0.000 1.074 168 T CA 0.049 62.193 62.100 0.073 0.000 0.988 168 T CB -0.739 68.100 68.868 -0.047 0.000 0.988 168 T HN 0.474 nan 8.240 nan 0.000 0.530 169 S N 1.604 117.382 115.700 0.130 0.000 2.565 169 S HA 0.454 4.922 4.470 -0.003 0.000 0.276 169 S C 0.089 174.688 174.600 -0.001 0.000 1.326 169 S CA -1.022 57.218 58.200 0.066 0.000 1.045 169 S CB 0.435 63.638 63.200 0.006 0.000 0.918 169 S HN 0.508 nan 8.310 nan 0.000 0.505 170 I N 4.122 124.557 120.570 -0.226 0.000 2.533 170 I HA 0.245 4.413 4.170 -0.003 0.000 0.284 170 I C -1.888 173.936 176.117 -0.488 0.000 1.109 170 I CA -2.185 58.631 61.300 -0.806 0.000 1.412 170 I CB 0.842 38.385 38.000 -0.761 0.000 1.396 170 I HN 0.573 nan 8.210 nan 0.000 0.543 171 P HA 0.085 nan 4.420 nan 0.000 0.272 171 P C -0.113 177.047 177.300 -0.233 0.000 1.223 171 P CA -0.173 62.767 63.100 -0.267 0.000 0.784 171 P CB 0.839 32.413 31.700 -0.209 0.000 0.923 172 E N 1.226 121.336 120.200 -0.149 0.000 2.072 172 E HA -0.080 4.268 4.350 -0.003 0.000 0.191 172 E C 0.325 176.860 176.600 -0.108 0.000 0.985 172 E CA 1.449 57.780 56.400 -0.115 0.000 0.801 172 E CB 0.099 29.751 29.700 -0.080 0.000 0.750 172 E HN 0.539 nan 8.360 nan 0.000 0.452 173 K N 0.778 121.114 120.400 -0.106 0.000 2.267 173 K HA 0.348 4.666 4.320 -0.003 0.000 0.246 173 K C -0.230 176.297 176.600 -0.121 0.000 0.954 173 K CA -0.462 55.769 56.287 -0.094 0.000 0.824 173 K CB 1.944 34.404 32.500 -0.067 0.000 1.167 173 K HN -0.108 nan 8.250 nan 0.000 0.431 174 E N 0.402 120.533 120.200 -0.115 0.000 2.277 174 E HA 0.184 4.532 4.350 -0.003 0.000 0.274 174 E C 0.311 176.830 176.600 -0.135 0.000 1.022 174 E CA -0.341 55.967 56.400 -0.153 0.000 0.853 174 E CB 1.505 31.129 29.700 -0.127 0.000 1.086 174 E HN 0.717 nan 8.360 nan 0.000 0.397 175 A N 2.101 124.804 122.820 -0.196 0.000 2.021 175 A HA 0.312 4.629 4.320 -0.003 0.000 0.216 175 A C 0.685 178.224 177.584 -0.075 0.000 1.163 175 A CA 1.208 53.181 52.037 -0.108 0.000 0.676 175 A CB 0.216 19.184 19.000 -0.053 0.000 0.818 175 A HN 0.563 nan 8.150 nan 0.000 0.453 176 A N -1.496 121.255 122.820 -0.115 0.000 2.608 176 A HA 0.642 4.960 4.320 -0.003 0.000 0.292 176 A C -1.578 175.985 177.584 -0.035 0.000 1.066 176 A CA -0.482 51.526 52.037 -0.049 0.000 0.676 176 A CB 0.541 19.530 19.000 -0.018 0.000 1.277 176 A HN 0.281 nan 8.150 nan 0.000 0.413 177 L N 2.166 123.396 121.223 0.012 0.000 2.372 177 L HA 0.455 4.793 4.340 -0.003 0.000 0.274 177 L C -0.997 175.918 176.870 0.075 0.000 0.988 177 L CA -0.633 54.229 54.840 0.037 0.000 0.833 177 L CB 1.633 43.709 42.059 0.029 0.000 1.236 177 L HN 0.525 nan 8.230 nan 0.000 0.410 178 I N 3.033 123.671 120.570 0.114 0.000 2.291 178 I HA 0.179 4.347 4.170 -0.003 0.000 0.290 178 I C 0.361 176.549 176.117 0.117 0.000 1.050 178 I CA -0.164 61.225 61.300 0.150 0.000 1.245 178 I CB 0.937 39.086 38.000 0.248 0.000 1.405 178 I HN 0.655 nan 8.210 nan 0.000 0.478 179 E N 6.342 126.596 120.200 0.090 0.000 1.998 179 E HA 0.229 4.577 4.350 -0.003 0.000 0.257 179 E C -0.215 176.424 176.600 0.064 0.000 1.038 179 E CA -0.220 56.221 56.400 0.069 0.000 0.869 179 E CB 0.706 30.437 29.700 0.052 0.000 1.135 179 E HN 0.434 nan 8.360 nan 0.000 0.430 180 N N 2.728 121.471 118.700 0.071 0.000 2.537 180 N HA 0.009 4.747 4.740 -0.003 0.000 0.281 180 N C 0.245 175.791 175.510 0.060 0.000 1.097 180 N CA -0.261 52.825 53.050 0.060 0.000 0.964 180 N CB 1.628 40.156 38.487 0.067 0.000 1.588 180 N HN 0.057 nan 8.380 nan 0.000 0.511 181 K N 3.365 123.793 120.400 0.046 0.000 2.009 181 K HA 0.068 4.386 4.320 -0.003 0.000 0.210 181 K C 1.756 178.386 176.600 0.051 0.000 1.049 181 K CA 2.323 58.635 56.287 0.042 0.000 0.929 181 K CB -0.542 31.976 32.500 0.031 0.000 0.714 181 K HN 0.602 nan 8.250 nan 0.000 0.440 182 A N -0.060 122.792 122.820 0.055 0.000 1.902 182 A HA -0.111 4.207 4.320 -0.003 0.000 0.217 182 A C 2.377 180.015 177.584 0.090 0.000 1.181 182 A CA 1.970 54.051 52.037 0.073 0.000 0.623 182 A CB -0.787 18.253 19.000 0.067 0.000 0.818 182 A HN 0.144 nan 8.150 nan 0.000 0.443 183 V N 1.009 120.973 119.914 0.084 0.000 2.548 183 V HA -0.204 3.914 4.120 -0.003 0.000 0.249 183 V C 2.939 179.081 176.094 0.081 0.000 1.055 183 V CA 2.094 64.443 62.300 0.082 0.000 1.065 183 V CB -0.750 31.130 31.823 0.094 0.000 0.681 183 V HN 0.840 nan 8.190 nan 0.000 0.462 184 S N 1.305 117.057 115.700 0.085 0.000 2.400 184 S HA -0.202 4.266 4.470 -0.003 0.000 0.232 184 S C 1.892 176.523 174.600 0.053 0.000 1.025 184 S CA 1.826 60.079 58.200 0.088 0.000 0.993 184 S CB -0.526 62.718 63.200 0.074 0.000 0.808 184 S HN 0.736 nan 8.310 nan 0.000 0.478 185 S N 0.471 116.186 115.700 0.025 0.000 2.540 185 S HA 0.600 5.068 4.470 -0.003 0.000 0.218 185 S C 1.808 176.360 174.600 -0.079 0.000 0.977 185 S CA 0.174 58.361 58.200 -0.021 0.000 0.918 185 S CB -0.060 63.127 63.200 -0.021 0.000 0.806 185 S HN 0.697 nan 8.310 nan 0.000 0.496 186 A N 2.150 124.938 122.820 -0.054 0.000 1.908 186 A HA 0.022 4.340 4.320 -0.003 0.000 0.218 186 A C 2.256 179.716 177.584 -0.207 0.000 1.181 186 A CA 1.871 53.834 52.037 -0.123 0.000 0.627 186 A CB -1.209 17.781 19.000 -0.016 0.000 0.818 186 A HN 0.430 nan 8.150 nan 0.000 0.445 187 V N -0.379 119.424 119.914 -0.186 0.000 2.255 187 V HA -0.252 3.866 4.120 -0.003 0.000 0.247 187 V C 2.491 178.436 176.094 -0.250 0.000 1.051 187 V CA 2.077 64.214 62.300 -0.271 0.000 1.018 187 V CB -0.819 30.748 31.823 -0.427 0.000 0.641 187 V HN 0.582 nan 8.190 nan 0.000 0.445 188 L N 0.271 121.378 121.223 -0.194 0.000 2.141 188 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 188 L C 2.352 179.120 176.870 -0.171 0.000 1.094 188 L CA 2.138 56.887 54.840 -0.152 0.000 0.763 188 L CB -0.694 41.308 42.059 -0.095 0.000 0.908 188 L HN 0.430 nan 8.230 nan 0.000 0.437 189 E N -0.610 119.453 120.200 -0.228 0.000 2.077 189 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 189 E C 2.057 178.501 176.600 -0.261 0.000 0.989 189 E CA 1.838 58.057 56.400 -0.300 0.000 0.800 189 E CB -0.359 28.985 29.700 -0.594 0.000 0.746 189 E HN 0.623 nan 8.360 nan 0.000 0.452 190 T N -2.106 112.301 114.554 -0.246 0.000 3.098 190 T HA -0.050 4.298 4.350 -0.003 0.000 0.266 190 T C 1.657 176.271 174.700 -0.144 0.000 1.145 190 T CA 1.105 63.100 62.100 -0.175 0.000 1.092 190 T CB -0.152 68.616 68.868 -0.167 0.000 0.908 190 T HN 0.143 nan 8.240 nan 0.000 0.526 191 M N 0.422 119.932 119.600 -0.150 0.000 2.657 191 M HA 0.416 4.894 4.480 -0.003 0.000 0.262 191 M C 1.840 178.054 176.300 -0.142 0.000 1.213 191 M CA 0.787 56.011 55.300 -0.127 0.000 1.182 191 M CB 0.304 32.836 32.600 -0.112 0.000 1.303 191 M HN 0.374 nan 8.290 nan 0.000 0.501 192 I N -3.130 117.346 120.570 -0.157 0.000 4.310 192 I HA 0.463 4.631 4.170 -0.003 0.000 0.328 192 I C 0.682 176.658 176.117 -0.234 0.000 1.406 192 I CA -0.658 60.519 61.300 -0.206 0.000 1.174 192 I CB -0.193 37.737 38.000 -0.117 0.000 1.279 192 I HN -0.012 nan 8.210 nan 0.000 0.471 193 G N 1.232 109.921 108.800 -0.185 0.000 2.651 193 G HA2 0.080 4.037 3.960 -0.003 0.000 0.260 193 G HA3 0.080 4.037 3.960 -0.003 0.000 0.260 193 G C 0.592 175.371 174.900 -0.202 0.000 1.216 193 G CA 0.202 45.203 45.100 -0.165 0.000 0.913 193 G HN 0.452 nan 8.290 nan 0.000 0.535 194 E N -0.878 119.192 120.200 -0.217 0.000 2.097 194 E HA -0.231 4.116 4.350 -0.003 0.000 0.196 194 E C 1.449 177.803 176.600 -0.409 0.000 1.000 194 E CA 1.447 57.642 56.400 -0.342 0.000 0.804 194 E CB -0.116 29.310 29.700 -0.456 0.000 0.740 194 E HN 0.695 nan 8.360 nan 0.000 0.454 195 H N -0.619 118.418 119.070 -0.055 0.000 2.555 195 H HA 0.360 4.914 4.556 -0.004 0.000 0.283 195 H C -0.376 174.906 175.328 -0.077 0.000 1.037 195 H CA 0.011 56.027 56.048 -0.053 0.000 1.169 195 H CB 0.610 30.358 29.762 -0.023 0.000 1.375 195 H HN 0.128 nan 8.280 nan 0.000 0.582 196 A N 0.809 123.593 122.820 -0.060 0.000 2.302 196 A HA 0.258 4.576 4.320 -0.003 0.000 0.295 196 A C 1.214 178.742 177.584 -0.094 0.000 1.235 196 A CA -0.420 51.567 52.037 -0.084 0.000 0.876 196 A CB 0.190 19.110 19.000 -0.133 0.000 1.133 196 A HN 0.258 nan 8.150 nan 0.000 0.533 197 V N 2.698 122.573 119.914 -0.067 0.000 2.270 197 V HA -0.124 3.994 4.120 -0.003 0.000 0.245 197 V C 1.435 177.471 176.094 -0.096 0.000 1.043 197 V CA 1.819 64.077 62.300 -0.071 0.000 1.014 197 V CB -0.831 30.962 31.823 -0.050 0.000 0.645 197 V HN 0.760 nan 8.190 nan 0.000 0.447 198 S N 2.375 118.016 115.700 -0.098 0.000 2.571 198 S HA 0.096 4.564 4.470 -0.003 0.000 0.297 198 S C -1.308 173.213 174.600 -0.131 0.000 1.234 198 S CA -0.398 57.731 58.200 -0.117 0.000 1.120 198 S CB 0.607 63.746 63.200 -0.101 0.000 0.923 198 S HN 0.443 nan 8.310 nan 0.000 0.504 199 P HA 0.029 nan 4.420 nan 0.000 0.245 199 P C 0.819 178.049 177.300 -0.115 0.000 1.206 199 P CA 0.264 63.282 63.100 -0.138 0.000 0.781 199 P CB 0.047 31.678 31.700 -0.115 0.000 0.994 200 D N 0.314 120.650 120.400 -0.106 0.000 2.133 200 D HA -0.201 4.437 4.640 -0.003 0.000 0.195 200 D C 1.712 177.966 176.300 -0.076 0.000 0.997 200 D CA 1.140 55.089 54.000 -0.086 0.000 0.840 200 D CB -1.109 39.639 40.800 -0.087 0.000 0.947 200 D HN 0.031 nan 8.370 nan 0.000 0.452 201 L N 0.490 121.659 121.223 -0.090 0.000 2.056 201 L HA -0.040 4.297 4.340 -0.003 0.000 0.207 201 L C 2.413 179.264 176.870 -0.032 0.000 1.078 201 L CA 1.501 56.294 54.840 -0.079 0.000 0.749 201 L CB -0.850 41.152 42.059 -0.096 0.000 0.901 201 L HN 0.047 nan 8.230 nan 0.000 0.433 202 K N -0.896 119.454 120.400 -0.083 0.000 2.057 202 K HA -0.153 4.165 4.320 -0.003 0.000 0.207 202 K C 2.163 178.840 176.600 0.127 0.000 1.049 202 K CA 1.259 57.512 56.287 -0.057 0.000 0.931 202 K CB -0.184 32.064 32.500 -0.420 0.000 0.714 202 K HN 0.261 nan 8.250 nan 0.000 0.440 203 R N 0.337 120.854 120.500 0.029 0.000 2.081 203 R HA -0.089 4.249 4.340 -0.003 0.000 0.235 203 R C 2.540 178.873 176.300 0.055 0.000 1.131 203 R CA 1.365 57.491 56.100 0.043 0.000 0.960 203 R CB -0.600 29.696 30.300 -0.006 0.000 0.856 203 R HN 0.241 nan 8.270 nan 0.000 0.436 204 C N 0.834 120.153 119.300 0.033 0.000 2.413 204 C HA -0.083 4.374 4.460 -0.003 0.000 0.276 204 C C 2.625 177.657 174.990 0.071 0.000 1.236 204 C CA 0.669 59.703 59.018 0.026 0.000 1.735 204 C CB -0.880 26.849 27.740 -0.018 0.000 2.031 204 C HN 0.433 nan 8.230 nan 0.000 0.474 205 L N 0.924 122.222 121.223 0.125 0.000 2.017 205 L HA -0.159 4.178 4.340 -0.003 0.000 0.208 205 L C 2.866 179.864 176.870 0.215 0.000 1.073 205 L CA 1.739 56.692 54.840 0.188 0.000 0.745 205 L CB -0.778 41.430 42.059 0.249 0.000 0.894 205 L HN 0.333 nan 8.230 nan 0.000 0.432 206 A N -0.320 122.630 122.820 0.217 0.000 2.019 206 A HA -0.104 4.214 4.320 -0.003 0.000 0.219 206 A C 2.432 180.014 177.584 -0.005 0.000 1.164 206 A CA 1.683 53.754 52.037 0.056 0.000 0.644 206 A CB -0.528 18.523 19.000 0.084 0.000 0.805 206 A HN 0.427 nan 8.150 nan 0.000 0.449 207 A N -0.438 122.402 122.820 0.033 0.000 1.903 207 A HA 0.025 4.343 4.320 -0.003 0.000 0.213 207 A C 2.235 179.829 177.584 0.017 0.000 1.185 207 A CA 1.037 53.081 52.037 0.012 0.000 0.628 207 A CB -0.250 18.759 19.000 0.016 0.000 0.830 207 A HN 0.498 nan 8.150 nan 0.000 0.446 208 R N -0.691 119.836 120.500 0.045 0.000 2.100 208 R HA 0.150 4.488 4.340 -0.003 0.000 0.220 208 R C 1.800 178.133 176.300 0.054 0.000 1.091 208 R CA 0.517 56.650 56.100 0.054 0.000 0.986 208 R CB -0.260 30.093 30.300 0.087 0.000 0.888 208 R HN 0.306 nan 8.270 nan 0.000 0.444 209 L N 1.374 122.647 121.223 0.084 0.000 2.056 209 L HA -0.068 4.270 4.340 -0.003 0.000 0.207 209 L C -0.701 176.182 176.870 0.022 0.000 1.078 209 L CA 1.966 56.861 54.840 0.092 0.000 0.749 209 L CB -1.895 40.279 42.059 0.192 0.000 0.901 209 L HN 0.022 nan 8.230 nan 0.000 0.433 210 P HA -0.209 nan 4.420 nan 0.000 0.216 210 P C 1.613 178.901 177.300 -0.019 0.000 1.157 210 P CA 2.224 65.309 63.100 -0.025 0.000 0.880 210 P CB -0.080 31.592 31.700 -0.046 0.000 0.791 211 A N -0.500 122.306 122.820 -0.023 0.000 1.908 211 A HA -0.184 4.134 4.320 -0.003 0.000 0.218 211 A C 2.381 179.937 177.584 -0.047 0.000 1.181 211 A CA 1.762 53.781 52.037 -0.030 0.000 0.627 211 A CB -1.658 17.325 19.000 -0.028 0.000 0.818 211 A HN 0.144 nan 8.150 nan 0.000 0.445 212 L N -0.772 120.409 121.223 -0.070 0.000 2.109 212 L HA -0.095 4.243 4.340 -0.003 0.000 0.207 212 L C 2.248 179.073 176.870 -0.075 0.000 1.086 212 L CA 0.754 55.522 54.840 -0.119 0.000 0.760 212 L CB -0.505 41.412 42.059 -0.235 0.000 0.910 212 L HN 0.346 nan 8.230 nan 0.000 0.437 213 L N 0.047 121.254 121.223 -0.028 0.000 2.549 213 L HA -0.119 4.219 4.340 -0.003 0.000 0.229 213 L C 1.615 178.487 176.870 0.003 0.000 1.158 213 L CA 0.490 55.337 54.840 0.011 0.000 0.842 213 L CB -0.489 41.609 42.059 0.064 0.000 0.952 213 L HN 0.399 nan 8.230 nan 0.000 0.452 214 N N -0.228 118.464 118.700 -0.013 0.000 2.282 214 N HA 0.036 4.774 4.740 -0.003 0.000 0.185 214 N C 0.383 175.881 175.510 -0.019 0.000 1.099 214 N CA 0.242 53.284 53.050 -0.013 0.000 0.878 214 N CB 0.682 39.161 38.487 -0.013 0.000 0.993 214 N HN 0.590 nan 8.380 nan 0.000 0.481 215 E N 0.000 120.182 120.200 -0.029 0.000 2.725 215 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 215 E CA 0.000 56.382 56.400 -0.031 0.000 0.976 215 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440