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 1sxp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSSIN FFGGKPNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQSWP NVKNRPWAYL YTEEELLIKS PIKVISQGIN LDIAKAAHKK DATA SEQUENCE VDNVIEFEYF PIEQYKIHMN DFQLSKPTKK TLDVIYGGSF RSGQRESKMV DATA SEQUENCE EFLFDTGLNI EFFGNAREKQ FKNPKYPWTK APVFTGKIPM NMVSEKNSQA DATA SEQUENCE IAALIIGDKN YNDNFITLRV WETMASDAVM LIDEEFDTKH RIINDARFYV DATA SEQUENCE NNRAELIDRV NELKHSDVLR KEMLSIQHDI LNKTRAKKAE WQDAFKKAID DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.058 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 4.877 125.333 120.400 0.092 0.000 2.227 2 K HA 0.742 5.053 4.320 -0.015 0.000 0.280 2 K C -0.914 175.855 176.600 0.282 0.000 1.041 2 K CA -0.296 56.097 56.287 0.176 0.000 0.905 2 K CB 1.119 33.688 32.500 0.115 0.000 1.068 2 K HN 0.617 nan 8.250 nan 0.000 0.470 3 I N 2.208 122.931 120.570 0.255 0.000 2.441 3 I HA 0.412 4.573 4.170 -0.015 0.000 0.295 3 I C -0.308 175.830 176.117 0.034 0.000 0.994 3 I CA -0.853 60.534 61.300 0.145 0.000 1.144 3 I CB 1.951 39.989 38.000 0.063 0.000 1.314 3 I HN 0.587 nan 8.210 nan 0.000 0.445 4 A N 7.234 129.918 122.820 -0.227 0.000 2.342 4 A HA 0.836 5.147 4.320 -0.015 0.000 0.323 4 A C -0.998 176.465 177.584 -0.201 0.000 1.125 4 A CA -0.539 51.191 52.037 -0.512 0.000 0.785 4 A CB 1.460 19.779 19.000 -1.135 0.000 1.221 4 A HN 0.754 nan 8.150 nan 0.000 0.463 5 I N 3.474 123.962 120.570 -0.137 0.000 2.533 5 I HA 0.706 4.867 4.170 -0.015 0.000 0.290 5 I C -1.087 174.985 176.117 -0.074 0.000 1.056 5 I CA -1.147 60.122 61.300 -0.052 0.000 1.057 5 I CB 1.393 39.401 38.000 0.014 0.000 1.240 5 I HN 0.764 nan 8.210 nan 0.000 0.423 6 I N 4.435 125.003 120.570 -0.004 0.000 2.934 6 I HA 0.546 4.707 4.170 -0.015 0.000 0.306 6 I C -1.565 174.587 176.117 0.058 0.000 1.110 6 I CA -0.824 60.488 61.300 0.020 0.000 1.019 6 I CB 2.157 40.255 38.000 0.164 0.000 1.227 6 I HN 0.488 nan 8.210 nan 0.000 0.434 7 N N 4.441 123.178 118.700 0.062 0.000 2.419 7 N HA 0.276 5.007 4.740 -0.015 0.000 0.277 7 N C 0.215 175.804 175.510 0.132 0.000 1.006 7 N CA -0.473 52.619 53.050 0.070 0.000 0.923 7 N CB 2.051 40.557 38.487 0.032 0.000 1.140 7 N HN 0.989 nan 8.380 nan 0.000 0.488 8 M N 2.715 122.402 119.600 0.144 0.000 2.159 8 M HA -0.002 4.469 4.480 -0.015 0.000 0.263 8 M C 1.089 177.462 176.300 0.121 0.000 1.063 8 M CA 1.871 57.274 55.300 0.172 0.000 1.110 8 M CB 0.092 32.845 32.600 0.255 0.000 1.374 8 M HN 0.663 nan 8.290 nan 0.000 0.411 9 G N -0.517 108.343 108.800 0.100 0.000 3.979 9 G HA2 0.239 4.190 3.960 -0.015 0.000 0.287 9 G HA3 0.239 4.190 3.960 -0.015 0.000 0.287 9 G C -0.990 173.961 174.900 0.085 0.000 1.011 9 G CA -0.478 44.664 45.100 0.069 0.000 0.818 9 G HN 0.380 nan 8.290 nan 0.000 0.470 10 N N 0.129 118.880 118.700 0.086 0.000 2.229 10 N HA 0.350 5.081 4.740 -0.015 0.000 0.298 10 N C -1.065 174.478 175.510 0.054 0.000 1.114 10 N CA -0.784 52.308 53.050 0.070 0.000 0.776 10 N CB 1.538 40.058 38.487 0.056 0.000 1.501 10 N HN 0.060 nan 8.380 nan 0.000 0.474 11 N N 0.328 119.050 118.700 0.037 0.000 2.530 11 N HA 0.296 5.027 4.740 -0.015 0.000 0.273 11 N C -1.465 174.022 175.510 -0.039 0.000 1.173 11 N CA -0.152 52.904 53.050 0.010 0.000 0.967 11 N CB 0.704 39.197 38.487 0.010 0.000 1.109 11 N HN 0.197 nan 8.380 nan 0.000 0.453 12 V N 5.240 125.104 119.914 -0.083 0.000 2.407 12 V HA 0.383 4.494 4.120 -0.015 0.000 0.291 12 V C 0.594 176.604 176.094 -0.140 0.000 1.018 12 V CA -0.330 61.888 62.300 -0.136 0.000 0.842 12 V CB 0.816 32.530 31.823 -0.182 0.000 0.996 12 V HN 0.734 nan 8.190 nan 0.000 0.426 13 I N 3.100 123.594 120.570 -0.126 0.000 3.814 13 I HA 0.287 4.448 4.170 -0.015 0.000 0.264 13 I C 0.609 176.690 176.117 -0.060 0.000 1.145 13 I CA 0.101 61.352 61.300 -0.081 0.000 1.375 13 I CB 0.749 38.720 38.000 -0.049 0.000 1.638 13 I HN 0.745 nan 8.210 nan 0.000 0.432 14 N N -0.128 118.504 118.700 -0.114 0.000 3.574 14 N HA 0.274 5.005 4.740 -0.015 0.000 0.340 14 N C -0.545 174.766 175.510 -0.333 0.000 1.650 14 N CA -0.627 52.338 53.050 -0.141 0.000 0.762 14 N CB 0.161 38.701 38.487 0.088 0.000 2.206 14 N HN -0.130 nan 8.380 nan 0.000 0.621 15 F N -0.170 119.741 119.950 -0.065 0.000 2.664 15 F HA 0.428 4.948 4.527 -0.012 0.000 0.301 15 F C 1.424 177.218 175.800 -0.011 0.000 1.126 15 F CA -0.344 57.609 58.000 -0.078 0.000 1.373 15 F CB 0.080 39.020 39.000 -0.100 0.000 1.042 15 F HN 0.213 nan 8.300 nan 0.000 0.535 16 K N 0.505 120.976 120.400 0.119 0.000 2.504 16 K HA 0.041 4.352 4.320 -0.015 0.000 0.195 16 K C 0.797 177.438 176.600 0.068 0.000 1.036 16 K CA 0.562 56.904 56.287 0.091 0.000 0.984 16 K CB -0.506 32.032 32.500 0.062 0.000 0.788 16 K HN 0.367 nan 8.250 nan 0.000 0.488 17 T N -4.424 110.160 114.554 0.050 0.000 2.896 17 T HA 0.341 4.682 4.350 -0.015 0.000 0.297 17 T C 1.317 176.054 174.700 0.062 0.000 1.108 17 T CA -0.888 61.241 62.100 0.047 0.000 1.004 17 T CB 1.736 70.616 68.868 0.021 0.000 1.159 17 T HN -0.254 nan 8.240 nan 0.000 0.499 18 V N 2.267 122.227 119.914 0.077 0.000 2.214 18 V HA -0.071 4.040 4.120 -0.015 0.000 0.245 18 V C -0.116 176.029 176.094 0.084 0.000 1.047 18 V CA 2.067 64.427 62.300 0.100 0.000 0.998 18 V CB -1.555 30.327 31.823 0.097 0.000 0.633 18 V HN 0.869 nan 8.190 nan 0.000 0.446 19 P HA -0.177 nan 4.420 nan 0.000 0.216 19 P C 1.966 179.258 177.300 -0.013 0.000 1.150 19 P CA 2.138 65.263 63.100 0.042 0.000 0.843 19 P CB -0.070 31.656 31.700 0.044 0.000 0.787 20 S N -0.650 115.021 115.700 -0.050 0.000 2.368 20 S HA -0.085 4.376 4.470 -0.015 0.000 0.224 20 S C 2.185 176.626 174.600 -0.264 0.000 1.029 20 S CA 1.544 59.654 58.200 -0.150 0.000 0.988 20 S CB -0.764 62.342 63.200 -0.156 0.000 0.838 20 S HN 0.134 nan 8.310 nan 0.000 0.462 21 S N 1.039 116.632 115.700 -0.180 0.000 2.356 21 S HA -0.135 4.326 4.470 -0.015 0.000 0.223 21 S C 1.858 176.433 174.600 -0.043 0.000 1.032 21 S CA 1.354 59.439 58.200 -0.191 0.000 1.005 21 S CB -0.527 62.798 63.200 0.209 0.000 0.867 21 S HN 0.656 nan 8.310 nan 0.000 0.449 22 E N 0.615 120.866 120.200 0.085 0.000 2.070 22 E HA -0.192 4.149 4.350 -0.015 0.000 0.197 22 E C 1.847 178.385 176.600 -0.104 0.000 1.004 22 E CA 1.699 58.151 56.400 0.086 0.000 0.805 22 E CB -0.186 29.593 29.700 0.133 0.000 0.744 22 E HN 0.457 nan 8.360 nan 0.000 0.451 23 T N 1.194 115.679 114.554 -0.116 0.000 2.746 23 T HA -0.103 4.238 4.350 -0.015 0.000 0.267 23 T C 1.935 176.531 174.700 -0.174 0.000 1.039 23 T CA 1.313 63.331 62.100 -0.136 0.000 1.142 23 T CB -0.148 68.640 68.868 -0.133 0.000 0.866 23 T HN 0.206 nan 8.240 nan 0.000 0.444 24 I N -0.388 119.987 120.570 -0.326 0.000 2.315 24 I HA -0.125 4.036 4.170 -0.015 0.000 0.248 24 I C 2.130 178.130 176.117 -0.194 0.000 1.117 24 I CA 1.297 62.348 61.300 -0.416 0.000 1.404 24 I CB -0.358 37.015 38.000 -1.044 0.000 1.071 24 I HN 0.190 nan 8.210 nan 0.000 0.419 25 Y N 0.816 121.024 120.300 -0.152 0.000 2.242 25 Y HA -0.120 4.420 4.550 -0.016 0.000 0.291 25 Y C 2.389 178.113 175.900 -0.293 0.000 1.137 25 Y CA 0.973 59.000 58.100 -0.122 0.000 1.181 25 Y CB -0.525 37.891 38.460 -0.072 0.000 0.989 25 Y HN 0.070 nan 8.280 nan 0.000 0.527 26 L N -1.719 119.346 121.223 -0.263 0.000 2.046 26 L HA -0.244 4.087 4.340 -0.015 0.000 0.208 26 L C 2.349 179.173 176.870 -0.078 0.000 1.077 26 L CA 1.398 56.080 54.840 -0.265 0.000 0.747 26 L CB -0.688 41.244 42.059 -0.212 0.000 0.896 26 L HN 0.206 nan 8.230 nan 0.000 0.432 27 F N 1.186 121.047 119.950 -0.148 0.000 2.095 27 F HA -0.270 4.248 4.527 -0.016 0.000 0.298 27 F C 2.446 178.222 175.800 -0.039 0.000 1.104 27 F CA 1.740 59.684 58.000 -0.094 0.000 1.232 27 F CB -0.255 38.673 39.000 -0.120 0.000 0.987 27 F HN -0.130 nan 8.300 nan 0.000 0.475 28 K N -0.192 120.050 120.400 -0.262 0.000 2.057 28 K HA -0.135 4.176 4.320 -0.015 0.000 0.207 28 K C 2.187 178.685 176.600 -0.170 0.000 1.049 28 K CA 1.406 57.520 56.287 -0.289 0.000 0.931 28 K CB -0.769 31.737 32.500 0.009 0.000 0.714 28 K HN 0.283 nan 8.250 nan 0.000 0.440 29 V N 1.728 121.609 119.914 -0.055 0.000 2.515 29 V HA -0.201 3.910 4.120 -0.015 0.000 0.250 29 V C 1.873 177.939 176.094 -0.047 0.000 1.058 29 V CA 1.487 63.799 62.300 0.020 0.000 1.064 29 V CB -0.194 31.724 31.823 0.158 0.000 0.675 29 V HN 0.256 nan 8.190 nan 0.000 0.461 30 I N -0.791 119.692 120.570 -0.144 0.000 2.353 30 I HA -0.149 4.012 4.170 -0.015 0.000 0.248 30 I C 2.546 178.587 176.117 -0.127 0.000 1.119 30 I CA 1.435 62.659 61.300 -0.128 0.000 1.417 30 I CB -0.438 37.514 38.000 -0.081 0.000 1.078 30 I HN 0.219 nan 8.210 nan 0.000 0.421 31 S N 0.471 116.014 115.700 -0.262 0.000 2.368 31 S HA -0.192 4.269 4.470 -0.015 0.000 0.225 31 S C 1.781 176.308 174.600 -0.122 0.000 1.030 31 S CA 1.286 59.337 58.200 -0.247 0.000 0.999 31 S CB -0.283 62.649 63.200 -0.447 0.000 0.844 31 S HN 0.455 nan 8.310 nan 0.000 0.459 32 E N 0.426 120.567 120.200 -0.098 0.000 2.409 32 E HA 0.009 4.350 4.350 -0.015 0.000 0.198 32 E C 1.541 178.136 176.600 -0.008 0.000 1.024 32 E CA 0.504 56.884 56.400 -0.034 0.000 0.861 32 E CB -0.153 29.543 29.700 -0.006 0.000 0.788 32 E HN 0.485 nan 8.360 nan 0.000 0.521 33 M N -0.881 118.712 119.600 -0.012 0.000 2.595 33 M HA 0.042 4.513 4.480 -0.015 0.000 0.248 33 M C 1.045 177.343 176.300 -0.002 0.000 1.119 33 M CA 0.603 55.907 55.300 0.007 0.000 1.079 33 M CB 0.631 33.239 32.600 0.012 0.000 1.472 33 M HN 0.288 nan 8.290 nan 0.000 0.501 34 G N 1.117 109.910 108.800 -0.013 0.000 2.141 34 G HA2 -0.221 3.730 3.960 -0.015 0.000 0.242 34 G HA3 -0.221 3.730 3.960 -0.015 0.000 0.242 34 G C -0.063 174.834 174.900 -0.005 0.000 0.982 34 G CA -0.287 44.809 45.100 -0.008 0.000 0.662 34 G HN 0.383 nan 8.290 nan 0.000 0.527 35 L N 0.046 121.264 121.223 -0.009 0.000 2.399 35 L HA 0.399 4.730 4.340 -0.015 0.000 0.265 35 L C 0.850 177.731 176.870 0.019 0.000 1.089 35 L CA -0.779 54.064 54.840 0.005 0.000 0.802 35 L CB 1.264 43.330 42.059 0.011 0.000 1.180 35 L HN 0.263 nan 8.230 nan 0.000 0.454 36 N N 1.299 120.028 118.700 0.048 0.000 2.437 36 N HA 0.352 5.083 4.740 -0.015 0.000 0.243 36 N C -1.329 174.265 175.510 0.139 0.000 1.041 36 N CA -0.290 52.812 53.050 0.088 0.000 0.940 36 N CB 1.193 39.733 38.487 0.088 0.000 1.133 36 N HN 0.321 nan 8.380 nan 0.000 0.506 37 V N 3.058 123.082 119.914 0.184 0.000 2.823 37 V HA 0.515 4.626 4.120 -0.015 0.000 0.312 37 V C -1.455 174.898 176.094 0.431 0.000 1.072 37 V CA -0.612 61.851 62.300 0.271 0.000 0.937 37 V CB 2.170 34.139 31.823 0.243 0.000 1.013 37 V HN 0.612 nan 8.190 nan 0.000 0.430 38 D N 4.802 125.345 120.400 0.238 0.000 2.780 38 D HA 0.497 5.128 4.640 -0.015 0.000 0.242 38 D C -0.745 175.449 176.300 -0.177 0.000 1.135 38 D CA -0.069 53.964 54.000 0.054 0.000 0.859 38 D CB 2.500 43.370 40.800 0.116 0.000 1.530 38 D HN 0.521 nan 8.370 nan 0.000 0.493 39 I N 2.828 123.154 120.570 -0.407 0.000 2.315 39 I HA 0.245 4.406 4.170 -0.015 0.000 0.291 39 I C -0.023 175.855 176.117 -0.398 0.000 1.006 39 I CA -0.579 60.470 61.300 -0.419 0.000 1.265 39 I CB 1.025 38.692 38.000 -0.555 0.000 1.387 39 I HN 0.082 nan 8.210 nan 0.000 0.475 40 I N 5.421 125.727 120.570 -0.440 0.000 2.354 40 I HA 0.452 4.613 4.170 -0.015 0.000 0.292 40 I C 0.227 175.708 176.117 -1.060 0.000 0.989 40 I CA 0.151 61.035 61.300 -0.693 0.000 1.188 40 I CB 1.208 38.759 38.000 -0.748 0.000 1.342 40 I HN 0.580 nan 8.210 nan 0.000 0.457 41 S N 4.428 119.382 115.700 -1.242 0.000 3.121 41 S HA 0.570 5.031 4.470 -0.015 0.000 0.324 41 S C 0.954 174.980 174.600 -0.957 0.000 1.192 41 S CA -0.543 56.947 58.200 -1.183 0.000 0.937 41 S CB 0.705 63.628 63.200 -0.463 0.000 1.336 41 S HN 0.518 nan 8.310 nan 0.000 0.664 42 L N 0.894 121.964 121.223 -0.255 0.000 1.976 42 L HA 0.116 4.447 4.340 -0.015 0.000 0.209 42 L C 0.547 177.374 176.870 -0.073 0.000 1.071 42 L CA 1.261 56.099 54.840 -0.004 0.000 0.746 42 L CB -0.322 41.776 42.059 0.065 0.000 0.890 42 L HN 0.424 nan 8.230 nan 0.000 0.432 43 K N -0.133 120.200 120.400 -0.110 0.000 2.340 43 K HA 0.305 4.616 4.320 -0.015 0.000 0.244 43 K C -0.828 175.697 176.600 -0.126 0.000 0.973 43 K CA -1.002 55.230 56.287 -0.091 0.000 0.828 43 K CB 1.369 33.837 32.500 -0.052 0.000 1.226 43 K HN -0.087 nan 8.250 nan 0.000 0.437 44 N N 0.635 119.275 118.700 -0.100 0.000 2.492 44 N HA 0.219 4.950 4.740 -0.015 0.000 0.260 44 N C -0.064 175.384 175.510 -0.103 0.000 1.215 44 N CA 0.490 53.476 53.050 -0.107 0.000 0.923 44 N CB 1.227 39.669 38.487 -0.075 0.000 1.092 44 N HN 0.801 nan 8.380 nan 0.000 0.448 45 G N -0.999 107.728 108.800 -0.122 0.000 2.645 45 G HA2 0.303 4.254 3.960 -0.015 0.000 0.292 45 G HA3 0.303 4.254 3.960 -0.015 0.000 0.292 45 G C 0.734 175.533 174.900 -0.169 0.000 1.415 45 G CA -0.618 44.408 45.100 -0.123 0.000 0.785 45 G HN 0.216 nan 8.290 nan 0.000 0.483 46 V N -0.536 119.238 119.914 -0.233 0.000 2.380 46 V HA -0.186 3.925 4.120 -0.015 0.000 0.251 46 V C 1.830 177.622 176.094 -0.503 0.000 1.063 46 V CA 1.828 63.885 62.300 -0.405 0.000 1.055 46 V CB -0.830 30.623 31.823 -0.617 0.000 0.657 46 V HN 0.617 nan 8.190 nan 0.000 0.455 47 Y N 0.116 120.325 120.300 -0.153 0.000 2.481 47 Y HA 0.299 4.839 4.550 -0.016 0.000 0.247 47 Y C 1.135 176.787 175.900 -0.413 0.000 1.151 47 Y CA 0.035 57.967 58.100 -0.280 0.000 1.238 47 Y CB 0.147 38.427 38.460 -0.301 0.000 1.179 47 Y HN 0.396 nan 8.280 nan 0.000 0.524 48 T N -2.215 112.222 114.554 -0.195 0.000 2.906 48 T HA 0.625 4.966 4.350 -0.015 0.000 0.295 48 T C -0.824 173.745 174.700 -0.219 0.000 1.075 48 T CA -1.113 60.834 62.100 -0.256 0.000 1.005 48 T CB 2.854 71.562 68.868 -0.267 0.000 1.136 48 T HN -0.122 nan 8.240 nan 0.000 0.498 49 K N 0.904 121.152 120.400 -0.252 0.000 2.203 49 K HA 0.614 4.925 4.320 -0.015 0.000 0.251 49 K C -0.199 176.225 176.600 -0.294 0.000 0.944 49 K CA -0.834 55.336 56.287 -0.194 0.000 0.829 49 K CB 2.050 34.481 32.500 -0.114 0.000 1.125 49 K HN 0.676 nan 8.250 nan 0.000 0.430 50 S N 1.475 117.051 115.700 -0.207 0.000 2.548 50 S HA 0.116 4.577 4.470 -0.015 0.000 0.277 50 S C 0.985 175.463 174.600 -0.204 0.000 1.315 50 S CA -0.435 57.631 58.200 -0.222 0.000 1.050 50 S CB 0.164 63.315 63.200 -0.082 0.000 0.918 50 S HN 0.476 nan 8.310 nan 0.000 0.497 51 F N 2.490 122.334 119.950 -0.176 0.000 2.091 51 F HA -0.099 4.419 4.527 -0.015 0.000 0.299 51 F C 1.938 177.744 175.800 0.010 0.000 1.103 51 F CA 1.486 59.346 58.000 -0.233 0.000 1.228 51 F CB -0.467 38.401 39.000 -0.220 0.000 0.984 51 F HN 0.522 nan 8.300 nan 0.000 0.477 52 D N -0.246 120.283 120.400 0.215 0.000 2.358 52 D HA -0.048 4.583 4.640 -0.015 0.000 0.241 52 D C 1.129 177.505 176.300 0.127 0.000 1.094 52 D CA 0.613 54.714 54.000 0.168 0.000 0.907 52 D CB -0.357 40.516 40.800 0.122 0.000 0.893 52 D HN 0.482 nan 8.370 nan 0.000 0.528 53 E N -0.683 119.590 120.200 0.120 0.000 2.676 53 E HA 0.098 4.439 4.350 -0.015 0.000 0.225 53 E C 0.016 176.691 176.600 0.124 0.000 0.944 53 E CA -0.059 56.397 56.400 0.094 0.000 1.156 53 E CB 1.556 31.285 29.700 0.048 0.000 1.117 53 E HN 0.093 nan 8.360 nan 0.000 0.523 54 V N -1.409 118.627 119.914 0.203 0.000 2.960 54 V HA 0.578 4.689 4.120 -0.015 0.000 0.315 54 V C -0.963 175.340 176.094 0.348 0.000 1.087 54 V CA -1.110 61.352 62.300 0.270 0.000 0.982 54 V CB 2.199 34.238 31.823 0.360 0.000 1.039 54 V HN -0.132 nan 8.190 nan 0.000 0.437 55 D N 1.556 122.118 120.400 0.270 0.000 2.441 55 D HA 0.336 4.967 4.640 -0.015 0.000 0.231 55 D C 0.649 177.069 176.300 0.200 0.000 1.073 55 D CA -0.111 54.006 54.000 0.195 0.000 0.850 55 D CB 1.699 42.553 40.800 0.091 0.000 1.062 55 D HN 0.481 nan 8.370 nan 0.000 0.524 56 V N 4.733 124.683 119.914 0.060 0.000 2.439 56 V HA -0.237 3.874 4.120 -0.015 0.000 0.253 56 V C 1.291 177.512 176.094 0.211 0.000 1.074 56 V CA 1.774 63.990 62.300 -0.140 0.000 1.076 56 V CB -0.377 30.871 31.823 -0.957 0.000 0.664 56 V HN 0.584 nan 8.190 nan 0.000 0.461 57 N N 0.180 118.955 118.700 0.125 0.000 2.515 57 N HA -0.051 4.680 4.740 -0.015 0.000 0.191 57 N C 0.905 176.458 175.510 0.072 0.000 1.182 57 N CA 0.833 53.953 53.050 0.118 0.000 0.879 57 N CB -0.075 38.415 38.487 0.005 0.000 0.984 57 N HN 0.603 nan 8.380 nan 0.000 0.453 58 D N -0.460 119.945 120.400 0.008 0.000 2.323 58 D HA -0.028 4.603 4.640 -0.015 0.000 0.209 58 D C 0.077 176.240 176.300 -0.229 0.000 0.973 58 D CA 0.530 54.426 54.000 -0.173 0.000 0.874 58 D CB 0.169 40.765 40.800 -0.340 0.000 0.930 58 D HN 0.249 nan 8.370 nan 0.000 0.521 59 Y N 1.067 121.442 120.300 0.126 0.000 2.320 59 Y HA 0.165 4.706 4.550 -0.015 0.000 0.324 59 Y C 1.510 177.517 175.900 0.178 0.000 1.190 59 Y CA -0.561 57.615 58.100 0.127 0.000 1.215 59 Y CB 1.027 39.547 38.460 0.099 0.000 1.221 59 Y HN -0.224 nan 8.280 nan 0.000 0.486 60 D N 1.160 121.723 120.400 0.272 0.000 2.346 60 D HA 0.032 4.663 4.640 -0.015 0.000 0.206 60 D C 0.138 176.589 176.300 0.252 0.000 1.001 60 D CA 0.833 54.959 54.000 0.210 0.000 0.871 60 D CB 0.523 41.390 40.800 0.111 0.000 0.943 60 D HN 0.354 nan 8.370 nan 0.000 0.518 61 R N 0.813 121.447 120.500 0.224 0.000 2.533 61 R HA 0.384 4.715 4.340 -0.015 0.000 0.288 61 R C -1.371 174.939 176.300 0.017 0.000 1.039 61 R CA -0.814 55.373 56.100 0.145 0.000 0.909 61 R CB 2.149 32.424 30.300 -0.042 0.000 1.195 61 R HN -0.029 nan 8.270 nan 0.000 0.438 62 L N 4.469 125.652 121.223 -0.066 0.000 2.319 62 L HA 0.571 4.902 4.340 -0.015 0.000 0.281 62 L C -0.876 175.993 176.870 -0.001 0.000 1.005 62 L CA -0.366 54.325 54.840 -0.247 0.000 0.828 62 L CB 1.066 42.635 42.059 -0.817 0.000 1.227 62 L HN 0.579 nan 8.230 nan 0.000 0.415 63 I N 5.666 126.242 120.570 0.009 0.000 2.354 63 I HA 0.449 4.610 4.170 -0.015 0.000 0.292 63 I C -0.748 175.415 176.117 0.076 0.000 0.989 63 I CA -0.834 60.514 61.300 0.080 0.000 1.188 63 I CB 1.865 39.901 38.000 0.060 0.000 1.342 63 I HN 0.241 nan 8.210 nan 0.000 0.457 64 V N 7.212 127.190 119.914 0.107 0.000 2.378 64 V HA 0.261 4.372 4.120 -0.015 0.000 0.288 64 V C 0.094 176.176 176.094 -0.021 0.000 1.016 64 V CA -0.779 61.585 62.300 0.107 0.000 0.840 64 V CB 1.772 33.741 31.823 0.243 0.000 0.994 64 V HN 0.374 nan 8.190 nan 0.000 0.431 65 V N 6.380 126.284 119.914 -0.017 0.000 2.470 65 V HA 0.097 4.208 4.120 -0.015 0.000 0.276 65 V C 0.967 176.975 176.094 -0.143 0.000 1.040 65 V CA -0.341 61.921 62.300 -0.063 0.000 1.008 65 V CB 0.489 32.314 31.823 0.003 0.000 0.990 65 V HN 1.106 nan 8.190 nan 0.000 0.477 66 N N 3.935 122.435 118.700 -0.333 0.000 2.283 66 N HA 0.151 4.882 4.740 -0.015 0.000 0.236 66 N C -0.166 175.391 175.510 0.079 0.000 1.252 66 N CA 0.015 52.894 53.050 -0.285 0.000 0.856 66 N CB 0.575 39.031 38.487 -0.053 0.000 1.099 66 N HN 0.631 nan 8.380 nan 0.000 0.444 67 S N -0.253 115.586 115.700 0.232 0.000 2.636 67 S HA 0.394 4.855 4.470 -0.015 0.000 0.266 67 S C -1.394 173.303 174.600 0.160 0.000 1.147 67 S CA -0.630 57.672 58.200 0.171 0.000 0.815 67 S CB 0.746 64.025 63.200 0.131 0.000 1.119 67 S HN 0.928 nan 8.310 nan 0.000 0.470 68 S N 0.921 116.661 115.700 0.067 0.000 2.664 68 S HA 0.766 5.227 4.470 -0.015 0.000 0.304 68 S C -0.692 173.834 174.600 -0.124 0.000 1.099 68 S CA -0.797 57.396 58.200 -0.012 0.000 1.003 68 S CB 0.902 64.085 63.200 -0.029 0.000 1.092 68 S HN 0.647 nan 8.310 nan 0.000 0.525 69 I N 2.567 123.012 120.570 -0.207 0.000 2.347 69 I HA 0.360 4.521 4.170 -0.015 0.000 0.283 69 I C -0.409 175.406 176.117 -0.504 0.000 1.058 69 I CA -0.291 60.773 61.300 -0.394 0.000 1.202 69 I CB 0.459 38.265 38.000 -0.325 0.000 1.386 69 I HN 0.591 nan 8.210 nan 0.000 0.475 70 N N 6.427 124.732 118.700 -0.658 0.000 2.576 70 N HA 0.322 5.053 4.740 -0.015 0.000 0.269 70 N C -1.159 173.821 175.510 -0.884 0.000 1.058 70 N CA -0.525 52.104 53.050 -0.702 0.000 0.860 70 N CB 0.736 38.785 38.487 -0.730 0.000 1.249 70 N HN 0.147 nan 8.380 nan 0.000 0.525 71 F N 4.241 124.019 119.950 -0.288 0.000 2.619 71 F HA 0.335 4.853 4.527 -0.015 0.000 0.350 71 F C 0.186 175.933 175.800 -0.089 0.000 1.259 71 F CA -0.566 57.369 58.000 -0.109 0.000 1.204 71 F CB -0.668 38.400 39.000 0.112 0.000 1.556 71 F HN 0.293 nan 8.300 nan 0.000 0.650 72 F N 1.026 121.073 119.950 0.162 0.000 2.629 72 F HA 0.243 4.761 4.527 -0.015 0.000 0.377 72 F C 1.576 177.454 175.800 0.129 0.000 1.101 72 F CA 0.483 58.550 58.000 0.112 0.000 1.301 72 F CB -0.031 39.009 39.000 0.066 0.000 1.062 72 F HN 0.693 nan 8.300 nan 0.000 0.583 73 G N 1.741 110.709 108.800 0.280 0.000 2.187 73 G HA2 -0.055 3.896 3.960 -0.015 0.000 0.261 73 G HA3 -0.055 3.896 3.960 -0.015 0.000 0.261 73 G C 1.191 176.207 174.900 0.193 0.000 1.000 73 G CA 0.545 45.763 45.100 0.196 0.000 0.718 73 G HN 1.928 nan 8.290 nan 0.000 0.519 74 G N -1.371 107.565 108.800 0.226 0.000 2.196 74 G HA2 -0.352 3.599 3.960 -0.015 0.000 0.268 74 G HA3 -0.352 3.599 3.960 -0.015 0.000 0.268 74 G C 0.541 175.678 174.900 0.393 0.000 0.975 74 G CA 1.601 46.860 45.100 0.264 0.000 0.648 74 G HN 0.999 nan 8.290 nan 0.000 0.538 75 K N 0.774 121.333 120.400 0.266 0.000 2.090 75 K HA 0.464 4.775 4.320 -0.015 0.000 0.250 75 K C -2.425 174.115 176.600 -0.100 0.000 1.004 75 K CA -1.995 54.324 56.287 0.054 0.000 0.919 75 K CB 0.681 33.184 32.500 0.006 0.000 1.045 75 K HN -0.042 nan 8.250 nan 0.000 0.471 76 P HA -0.064 nan 4.420 nan 0.000 0.264 76 P C -0.981 176.258 177.300 -0.101 0.000 1.193 76 P CA 0.152 62.733 63.100 -0.866 0.000 0.763 76 P CB 0.347 31.379 31.700 -1.114 0.000 0.810 77 N N 4.347 123.201 118.700 0.257 0.000 2.527 77 N HA 0.081 4.812 4.740 -0.015 0.000 0.236 77 N C 0.987 176.584 175.510 0.145 0.000 0.999 77 N CA -0.189 53.004 53.050 0.237 0.000 0.935 77 N CB 0.254 38.872 38.487 0.218 0.000 1.132 77 N HN 0.231 nan 8.380 nan 0.000 0.511 78 L N 2.306 123.580 121.223 0.085 0.000 2.127 78 L HA -0.171 4.160 4.340 -0.015 0.000 0.211 78 L C 2.040 178.959 176.870 0.081 0.000 1.089 78 L CA 1.550 56.436 54.840 0.077 0.000 0.757 78 L CB -1.093 41.006 42.059 0.066 0.000 0.899 78 L HN 0.573 nan 8.230 nan 0.000 0.434 79 A N -0.079 122.797 122.820 0.093 0.000 1.897 79 A HA -0.145 4.166 4.320 -0.015 0.000 0.215 79 A C 2.248 179.864 177.584 0.053 0.000 1.181 79 A CA 1.071 53.171 52.037 0.105 0.000 0.620 79 A CB -0.364 18.703 19.000 0.112 0.000 0.821 79 A HN 0.316 nan 8.150 nan 0.000 0.443 80 I N -0.228 120.366 120.570 0.041 0.000 2.202 80 I HA -0.244 3.917 4.170 -0.015 0.000 0.242 80 I C 2.376 178.507 176.117 0.025 0.000 1.091 80 I CA 1.096 62.404 61.300 0.013 0.000 1.368 80 I CB -0.280 37.674 38.000 -0.077 0.000 1.058 80 I HN 0.287 nan 8.210 nan 0.000 0.410 81 L N -0.331 120.925 121.223 0.054 0.000 2.056 81 L HA -0.186 4.145 4.340 -0.015 0.000 0.207 81 L C 2.669 179.528 176.870 -0.019 0.000 1.078 81 L CA 1.228 56.081 54.840 0.022 0.000 0.749 81 L CB -0.616 41.433 42.059 -0.017 0.000 0.901 81 L HN 0.179 nan 8.230 nan 0.000 0.433 82 S N 0.030 115.667 115.700 -0.105 0.000 2.368 82 S HA -0.146 4.315 4.470 -0.015 0.000 0.224 82 S C 2.216 176.372 174.600 -0.741 0.000 1.029 82 S CA 1.152 59.140 58.200 -0.354 0.000 0.988 82 S CB -0.308 62.672 63.200 -0.367 0.000 0.838 82 S HN 0.483 nan 8.310 nan 0.000 0.462 83 A N 1.742 124.181 122.820 -0.635 0.000 1.865 83 A HA -0.181 4.130 4.320 -0.015 0.000 0.217 83 A C 2.119 179.657 177.584 -0.077 0.000 1.191 83 A CA 1.408 53.190 52.037 -0.424 0.000 0.623 83 A CB -0.705 18.263 19.000 -0.054 0.000 0.826 83 A HN 0.511 nan 8.150 nan 0.000 0.444 84 Q N -0.636 119.166 119.800 0.003 0.000 2.224 84 Q HA -0.140 4.191 4.340 -0.015 0.000 0.203 84 Q C 1.976 178.033 176.000 0.095 0.000 0.970 84 Q CA 1.380 57.240 55.803 0.097 0.000 0.865 84 Q CB -0.149 28.655 28.738 0.110 0.000 0.922 84 Q HN 0.660 nan 8.270 nan 0.000 0.445 85 K N -0.107 120.328 120.400 0.060 0.000 2.103 85 K HA -0.102 4.209 4.320 -0.015 0.000 0.204 85 K C 1.772 178.451 176.600 0.132 0.000 1.052 85 K CA 0.777 57.121 56.287 0.095 0.000 0.945 85 K CB -0.092 32.471 32.500 0.104 0.000 0.722 85 K HN 0.042 nan 8.250 nan 0.000 0.443 86 F N 1.633 121.536 119.950 -0.077 0.000 2.102 86 F HA -0.166 4.352 4.527 -0.015 0.000 0.298 86 F C 2.021 177.869 175.800 0.080 0.000 1.105 86 F CA 1.562 59.566 58.000 0.006 0.000 1.239 86 F CB -0.107 38.868 39.000 -0.041 0.000 0.991 86 F HN -0.071 nan 8.300 nan 0.000 0.474 87 M N -0.507 119.207 119.600 0.191 0.000 2.159 87 M HA -0.156 4.315 4.480 -0.015 0.000 0.263 87 M C 2.366 178.735 176.300 0.114 0.000 1.063 87 M CA 1.595 56.975 55.300 0.133 0.000 1.110 87 M CB -0.724 31.982 32.600 0.177 0.000 1.374 87 M HN 0.226 nan 8.290 nan 0.000 0.411 88 A N 0.136 123.014 122.820 0.098 0.000 1.969 88 A HA -0.163 4.148 4.320 -0.015 0.000 0.218 88 A C 2.127 179.730 177.584 0.033 0.000 1.169 88 A CA 1.667 53.742 52.037 0.064 0.000 0.635 88 A CB -0.467 18.564 19.000 0.051 0.000 0.810 88 A HN 0.406 nan 8.150 nan 0.000 0.445 89 K N -2.078 118.338 120.400 0.026 0.000 2.365 89 K HA 0.011 4.322 4.320 -0.015 0.000 0.197 89 K C 0.065 176.663 176.600 -0.004 0.000 1.042 89 K CA -0.189 56.096 56.287 -0.003 0.000 0.987 89 K CB -0.131 32.363 32.500 -0.010 0.000 0.779 89 K HN 0.434 nan 8.250 nan 0.000 0.484 90 Y N 1.409 121.632 120.300 -0.129 0.000 2.511 90 Y HA -0.049 4.493 4.550 -0.015 0.000 0.332 90 Y C 0.521 176.375 175.900 -0.077 0.000 1.177 90 Y CA 0.378 58.406 58.100 -0.121 0.000 1.422 90 Y CB 0.824 39.212 38.460 -0.121 0.000 1.271 90 Y HN -0.181 nan 8.280 nan 0.000 0.550 91 K N 2.969 122.947 120.400 -0.703 0.000 2.358 91 K HA 0.253 4.564 4.320 -0.015 0.000 0.200 91 K C -0.145 176.126 176.600 -0.547 0.000 1.030 91 K CA 0.181 56.177 56.287 -0.485 0.000 1.097 91 K CB 0.453 32.770 32.500 -0.307 0.000 0.862 91 K HN 0.532 nan 8.250 nan 0.000 0.534 92 S N 0.389 115.519 115.700 -0.949 0.000 2.795 92 S HA 0.331 4.792 4.470 -0.015 0.000 0.308 92 S C -0.252 174.284 174.600 -0.108 0.000 1.098 92 S CA -0.717 57.223 58.200 -0.433 0.000 0.934 92 S CB 1.711 64.728 63.200 -0.305 0.000 1.300 92 S HN 0.031 nan 8.310 nan 0.000 0.566 93 K N 0.969 121.366 120.400 -0.005 0.000 2.350 93 K HA 0.320 4.631 4.320 -0.015 0.000 0.279 93 K C -1.097 175.455 176.600 -0.080 0.000 1.027 93 K CA 0.054 56.273 56.287 -0.112 0.000 0.969 93 K CB 0.083 32.420 32.500 -0.273 0.000 0.954 93 K HN 0.403 nan 8.250 nan 0.000 0.474 94 I N 4.530 124.963 120.570 -0.228 0.000 2.392 94 I HA 0.164 4.325 4.170 -0.015 0.000 0.295 94 I C -0.877 174.992 176.117 -0.413 0.000 0.985 94 I CA -0.896 60.282 61.300 -0.204 0.000 1.221 94 I CB 0.970 38.886 38.000 -0.140 0.000 1.366 94 I HN 0.562 nan 8.210 nan 0.000 0.467 95 Y N 5.631 125.901 120.300 -0.051 0.000 2.369 95 Y HA 0.285 4.826 4.550 -0.015 0.000 0.337 95 Y C -0.555 175.373 175.900 0.048 0.000 0.961 95 Y CA -0.546 57.530 58.100 -0.041 0.000 1.186 95 Y CB 0.777 39.185 38.460 -0.085 0.000 1.139 95 Y HN 0.376 nan 8.280 nan 0.000 0.494 96 Y N 4.681 124.989 120.300 0.012 0.000 2.385 96 Y HA 0.458 4.999 4.550 -0.014 0.000 0.341 96 Y C -0.727 175.278 175.900 0.175 0.000 0.965 96 Y CA -1.125 57.019 58.100 0.073 0.000 1.180 96 Y CB 0.572 39.027 38.460 -0.009 0.000 1.139 96 Y HN 0.508 nan 8.280 nan 0.000 0.502 97 L N 7.495 128.707 121.223 -0.018 0.000 2.342 97 L HA 0.139 4.470 4.340 -0.015 0.000 0.285 97 L C -0.568 176.392 176.870 0.150 0.000 1.095 97 L CA -0.274 54.641 54.840 0.125 0.000 0.843 97 L CB -0.045 42.096 42.059 0.136 0.000 1.201 97 L HN 0.567 nan 8.230 nan 0.000 0.445 98 F N 3.632 123.705 119.950 0.204 0.000 2.462 98 F HA 0.167 4.685 4.527 -0.015 0.000 0.354 98 F C 1.335 177.390 175.800 0.425 0.000 1.192 98 F CA -0.944 57.272 58.000 0.359 0.000 1.173 98 F CB 0.557 39.888 39.000 0.551 0.000 1.402 98 F HN 0.499 nan 8.300 nan 0.000 0.595 99 T N -0.390 114.321 114.554 0.262 0.000 3.069 99 T HA 0.178 4.519 4.350 -0.015 0.000 0.252 99 T C -0.171 174.535 174.700 0.009 0.000 1.053 99 T CA -0.077 62.160 62.100 0.228 0.000 0.964 99 T CB -0.114 68.878 68.868 0.207 0.000 1.005 99 T HN 0.373 nan 8.240 nan 0.000 0.532 100 D N -0.045 120.219 120.400 -0.226 0.000 2.890 100 D HA 0.296 4.927 4.640 -0.015 0.000 0.233 100 D C 0.536 176.500 176.300 -0.560 0.000 1.306 100 D CA -0.823 52.972 54.000 -0.343 0.000 0.929 100 D CB 1.428 42.200 40.800 -0.048 0.000 1.512 100 D HN -0.071 nan 8.370 nan 0.000 0.568 101 I N 3.732 123.883 120.570 -0.698 0.000 2.502 101 I HA -0.165 3.996 4.170 -0.015 0.000 0.258 101 I C 1.774 177.917 176.117 0.043 0.000 1.172 101 I CA 1.548 62.630 61.300 -0.363 0.000 1.430 101 I CB 0.008 37.881 38.000 -0.211 0.000 1.086 101 I HN 0.422 nan 8.210 nan 0.000 0.440 102 R N -0.402 120.098 120.500 0.000 0.000 2.276 102 R HA 0.133 4.464 4.340 -0.015 0.000 0.203 102 R C 0.417 176.813 176.300 0.159 0.000 1.017 102 R CA 0.471 56.612 56.100 0.070 0.000 1.010 102 R CB -0.115 30.196 30.300 0.018 0.000 0.900 102 R HN 0.308 nan 8.270 nan 0.000 0.469 103 L N 1.807 123.205 121.223 0.291 0.000 2.843 103 L HA 0.362 4.693 4.340 -0.015 0.000 0.234 103 L C -2.441 174.809 176.870 0.633 0.000 1.264 103 L CA -2.020 53.048 54.840 0.380 0.000 1.052 103 L CB 0.597 42.849 42.059 0.321 0.000 1.372 103 L HN -0.242 nan 8.230 nan 0.000 0.466 104 P HA 0.002 nan 4.420 nan 0.000 0.274 104 P C -0.255 177.020 177.300 -0.042 0.000 1.237 104 P CA -0.327 62.678 63.100 -0.158 0.000 0.793 104 P CB 0.494 31.874 31.700 -0.534 0.000 0.977 105 F N 1.771 121.498 119.950 -0.372 0.000 2.553 105 F HA 0.321 4.839 4.527 -0.015 0.000 0.356 105 F C 0.316 175.983 175.800 -0.222 0.000 1.142 105 F CA 0.946 58.604 58.000 -0.570 0.000 1.322 105 F CB 0.238 38.725 39.000 -0.855 0.000 1.126 105 F HN 0.173 nan 8.300 nan 0.000 0.599 106 S N 4.484 119.423 115.700 -1.269 0.000 2.533 106 S HA 0.333 4.794 4.470 -0.015 0.000 0.271 106 S C -1.365 172.651 174.600 -0.974 0.000 1.143 106 S CA -0.942 56.721 58.200 -0.896 0.000 0.891 106 S CB 1.177 64.141 63.200 -0.394 0.000 1.105 106 S HN 0.698 nan 8.310 nan 0.000 0.468 107 Q N 1.815 121.266 119.800 -0.581 0.000 2.293 107 Q HA 0.261 4.592 4.340 -0.015 0.000 0.251 107 Q C 1.048 176.987 176.000 -0.103 0.000 0.930 107 Q CA -0.018 55.636 55.803 -0.248 0.000 0.893 107 Q CB 1.573 30.287 28.738 -0.039 0.000 1.215 107 Q HN 0.852 nan 8.270 nan 0.000 0.425 108 S N 1.150 116.866 115.700 0.026 0.000 2.483 108 S HA -0.050 4.411 4.470 -0.015 0.000 0.221 108 S C 1.371 176.070 174.600 0.164 0.000 1.030 108 S CA -0.457 57.807 58.200 0.108 0.000 0.925 108 S CB -0.271 63.035 63.200 0.176 0.000 0.795 108 S HN 0.803 nan 8.310 nan 0.000 0.511 109 W N 3.416 124.712 121.300 -0.007 0.000 2.302 109 W HA -0.118 4.533 4.660 -0.015 0.000 0.320 109 W C -1.710 174.781 176.519 -0.046 0.000 1.241 109 W CA 1.797 59.129 57.345 -0.021 0.000 1.264 109 W CB -1.367 28.092 29.460 -0.001 0.000 1.154 109 W HN 0.312 nan 8.180 nan 0.000 0.483 110 P HA -0.184 nan 4.420 nan 0.000 0.221 110 P C 1.392 178.481 177.300 -0.351 0.000 1.145 110 P CA 1.833 64.718 63.100 -0.358 0.000 0.795 110 P CB -0.330 31.285 31.700 -0.143 0.000 0.775 111 N N -0.696 117.866 118.700 -0.231 0.000 2.251 111 N HA -0.061 4.670 4.740 -0.015 0.000 0.181 111 N C 1.520 176.812 175.510 -0.364 0.000 1.019 111 N CA 0.929 53.875 53.050 -0.174 0.000 0.862 111 N CB -0.494 38.036 38.487 0.071 0.000 0.992 111 N HN -0.086 nan 8.380 nan 0.000 0.429 112 V N 2.804 122.469 119.914 -0.415 0.000 2.379 112 V HA -0.188 3.923 4.120 -0.015 0.000 0.245 112 V C 2.441 178.087 176.094 -0.746 0.000 1.044 112 V CA 1.844 63.755 62.300 -0.648 0.000 1.036 112 V CB -0.610 31.025 31.823 -0.313 0.000 0.664 112 V HN 0.505 nan 8.190 nan 0.000 0.453 113 K N 0.700 120.501 120.400 -0.998 0.000 2.286 113 K HA -0.198 4.113 4.320 -0.015 0.000 0.203 113 K C 1.004 177.268 176.600 -0.559 0.000 1.045 113 K CA 1.968 57.655 56.287 -1.000 0.000 0.935 113 K CB -0.359 31.252 32.500 -1.482 0.000 0.737 113 K HN 0.430 nan 8.250 nan 0.000 0.460 114 N N 0.879 119.271 118.700 -0.513 0.000 2.279 114 N HA 0.083 4.814 4.740 -0.015 0.000 0.226 114 N C -0.567 174.708 175.510 -0.392 0.000 1.126 114 N CA -0.025 52.806 53.050 -0.365 0.000 0.846 114 N CB 0.455 38.770 38.487 -0.286 0.000 1.050 114 N HN 0.130 nan 8.380 nan 0.000 0.502 115 R N 0.951 121.107 120.500 -0.573 0.000 2.536 115 R HA 0.291 4.622 4.340 -0.015 0.000 0.279 115 R C -1.326 174.662 176.300 -0.520 0.000 1.001 115 R CA -1.564 54.090 56.100 -0.744 0.000 1.027 115 R CB 0.719 30.061 30.300 -1.597 0.000 1.096 115 R HN -0.035 nan 8.270 nan 0.000 0.502 116 P HA -0.114 nan 4.420 nan 0.000 0.222 116 P C 0.615 177.966 177.300 0.086 0.000 1.147 116 P CA 1.299 64.362 63.100 -0.062 0.000 0.790 116 P CB 0.061 31.784 31.700 0.039 0.000 0.780 117 W N -1.457 119.839 121.300 -0.007 0.000 3.325 117 W HA 0.625 5.276 4.660 -0.015 0.000 0.370 117 W C 1.055 177.474 176.519 -0.168 0.000 1.169 117 W CA -0.035 57.244 57.345 -0.110 0.000 1.874 117 W CB -1.296 28.085 29.460 -0.131 0.000 1.076 117 W HN -0.117 nan 8.180 nan 0.000 0.684 118 A N 2.026 124.766 122.820 -0.134 0.000 1.986 118 A HA -0.300 4.011 4.320 -0.015 0.000 0.220 118 A C 1.777 179.457 177.584 0.160 0.000 1.171 118 A CA 1.912 53.912 52.037 -0.062 0.000 0.640 118 A CB -1.454 17.454 19.000 -0.154 0.000 0.811 118 A HN 0.565 nan 8.150 nan 0.000 0.451 119 Y N -1.000 119.397 120.300 0.162 0.000 2.569 119 Y HA 0.087 4.628 4.550 -0.015 0.000 0.293 119 Y C 1.342 177.323 175.900 0.135 0.000 1.144 119 Y CA 0.831 59.017 58.100 0.143 0.000 1.321 119 Y CB -0.702 37.813 38.460 0.091 0.000 0.982 119 Y HN 0.166 nan 8.280 nan 0.000 0.558 120 L N -0.742 120.277 121.223 -0.340 0.000 2.554 120 L HA 0.073 4.404 4.340 -0.015 0.000 0.226 120 L C -0.517 176.045 176.870 -0.513 0.000 1.137 120 L CA 0.221 54.822 54.840 -0.400 0.000 0.863 120 L CB -0.278 41.522 42.059 -0.431 0.000 0.985 120 L HN 0.204 nan 8.230 nan 0.000 0.451 121 Y N -1.326 119.044 120.300 0.117 0.000 2.609 121 Y HA 0.458 4.999 4.550 -0.015 0.000 0.342 121 Y C 0.380 176.366 175.900 0.144 0.000 1.058 121 Y CA -1.364 56.827 58.100 0.151 0.000 1.055 121 Y CB 1.767 40.372 38.460 0.242 0.000 1.292 121 Y HN -0.219 nan 8.280 nan 0.000 0.476 122 T N -3.358 111.274 114.554 0.130 0.000 2.908 122 T HA 0.302 4.643 4.350 -0.015 0.000 0.290 122 T C 0.546 174.887 174.700 -0.597 0.000 1.034 122 T CA -0.697 61.321 62.100 -0.136 0.000 1.010 122 T CB 1.820 70.631 68.868 -0.095 0.000 1.068 122 T HN 0.848 nan 8.240 nan 0.000 0.481 123 E N 0.680 120.184 120.200 -1.160 0.000 2.204 123 E HA -0.198 4.143 4.350 -0.015 0.000 0.194 123 E C 1.626 177.817 176.600 -0.681 0.000 0.989 123 E CA 0.973 56.395 56.400 -1.631 0.000 0.824 123 E CB -0.094 28.623 29.700 -1.638 0.000 0.756 123 E HN 0.781 nan 8.360 nan 0.000 0.477 124 E N 1.534 121.497 120.200 -0.395 0.000 2.110 124 E HA -0.247 4.094 4.350 -0.015 0.000 0.193 124 E C 1.901 178.415 176.600 -0.143 0.000 0.988 124 E CA 1.588 57.861 56.400 -0.210 0.000 0.804 124 E CB 0.011 29.632 29.700 -0.132 0.000 0.745 124 E HN 0.691 nan 8.360 nan 0.000 0.458 125 E N -0.273 119.854 120.200 -0.122 0.000 2.442 125 E HA -0.046 4.295 4.350 -0.015 0.000 0.195 125 E C 1.944 178.554 176.600 0.018 0.000 1.030 125 E CA 0.197 56.584 56.400 -0.021 0.000 0.869 125 E CB 0.127 29.849 29.700 0.038 0.000 0.857 125 E HN 0.297 nan 8.360 nan 0.000 0.505 126 L N 0.161 121.358 121.223 -0.042 0.000 2.609 126 L HA 0.237 4.568 4.340 -0.015 0.000 0.230 126 L C 0.592 177.485 176.870 0.038 0.000 1.064 126 L CA -0.429 54.435 54.840 0.041 0.000 0.873 126 L CB 0.511 42.651 42.059 0.135 0.000 1.139 126 L HN 0.146 nan 8.230 nan 0.000 0.490 127 L N 1.949 123.129 121.223 -0.071 0.000 2.456 127 L HA 0.161 4.492 4.340 -0.015 0.000 0.277 127 L C -0.057 176.837 176.870 0.041 0.000 1.124 127 L CA 0.480 55.313 54.840 -0.011 0.000 0.880 127 L CB 0.156 42.150 42.059 -0.109 0.000 1.192 127 L HN -0.027 nan 8.230 nan 0.000 0.463 128 I N 6.411 127.054 120.570 0.122 0.000 2.322 128 I HA 0.105 4.266 4.170 -0.015 0.000 0.292 128 I C 0.892 177.059 176.117 0.084 0.000 1.060 128 I CA -0.006 61.371 61.300 0.128 0.000 1.309 128 I CB 0.357 38.503 38.000 0.245 0.000 1.415 128 I HN 0.686 nan 8.210 nan 0.000 0.492 129 K N 2.709 123.124 120.400 0.026 0.000 2.334 129 K HA 0.149 4.460 4.320 -0.015 0.000 0.195 129 K C 0.709 177.287 176.600 -0.037 0.000 1.045 129 K CA 0.020 56.306 56.287 -0.002 0.000 1.004 129 K CB 0.240 32.729 32.500 -0.017 0.000 0.837 129 K HN 0.480 nan 8.250 nan 0.000 0.510 130 S N 3.491 119.163 115.700 -0.047 0.000 2.558 130 S HA 0.027 4.488 4.470 -0.015 0.000 0.287 130 S C -2.165 172.361 174.600 -0.124 0.000 1.321 130 S CA -0.805 57.348 58.200 -0.078 0.000 1.048 130 S CB 0.108 63.287 63.200 -0.036 0.000 0.844 130 S HN 0.129 nan 8.310 nan 0.000 0.512 131 P HA 0.285 nan 4.420 nan 0.000 0.271 131 P C -0.830 176.308 177.300 -0.271 0.000 1.218 131 P CA -0.098 62.892 63.100 -0.185 0.000 0.780 131 P CB 0.447 32.050 31.700 -0.161 0.000 0.901 132 I N 1.851 122.218 120.570 -0.339 0.000 2.530 132 I HA 0.372 4.533 4.170 -0.015 0.000 0.297 132 I C 0.587 176.425 176.117 -0.465 0.000 1.011 132 I CA -0.832 60.202 61.300 -0.442 0.000 1.107 132 I CB 2.297 39.943 38.000 -0.590 0.000 1.285 132 I HN 0.226 nan 8.210 nan 0.000 0.436 133 K N 5.860 125.977 120.400 -0.472 0.000 2.449 133 K HA 0.442 4.753 4.320 -0.015 0.000 0.257 133 K C -1.336 175.080 176.600 -0.306 0.000 0.989 133 K CA -0.505 55.525 56.287 -0.427 0.000 0.916 133 K CB 1.443 33.705 32.500 -0.396 0.000 1.136 133 K HN 0.399 nan 8.250 nan 0.000 0.439 134 V N 6.663 126.297 119.914 -0.466 0.000 2.446 134 V HA 0.123 4.234 4.120 -0.015 0.000 0.276 134 V C 0.316 176.424 176.094 0.024 0.000 1.030 134 V CA -0.009 62.147 62.300 -0.239 0.000 1.033 134 V CB 0.490 31.987 31.823 -0.544 0.000 0.993 134 V HN 0.681 nan 8.190 nan 0.000 0.477 135 I N 5.061 125.737 120.570 0.178 0.000 2.310 135 I HA 0.211 4.372 4.170 -0.015 0.000 0.287 135 I C 0.596 176.922 176.117 0.349 0.000 1.073 135 I CA 0.310 61.745 61.300 0.226 0.000 1.216 135 I CB 1.136 39.247 38.000 0.185 0.000 1.415 135 I HN 0.574 nan 8.210 nan 0.000 0.480 136 S N 4.270 120.207 115.700 0.395 0.000 2.537 136 S HA 0.104 4.565 4.470 -0.015 0.000 0.275 136 S C 0.900 175.670 174.600 0.283 0.000 1.272 136 S CA -0.309 58.168 58.200 0.462 0.000 1.050 136 S CB 1.386 64.900 63.200 0.524 0.000 0.961 136 S HN 0.726 nan 8.310 nan 0.000 0.496 137 Q N 3.561 123.481 119.800 0.200 0.000 2.245 137 Q HA 0.106 4.437 4.340 -0.015 0.000 0.201 137 Q C 0.914 176.747 176.000 -0.277 0.000 0.955 137 Q CA 0.715 56.562 55.803 0.073 0.000 0.870 137 Q CB -0.368 28.525 28.738 0.259 0.000 0.945 137 Q HN 0.830 nan 8.270 nan 0.000 0.461 138 G N 0.651 108.789 108.800 -1.102 0.000 2.467 138 G HA2 0.179 4.130 3.960 -0.015 0.000 0.257 138 G HA3 0.179 4.130 3.960 -0.015 0.000 0.257 138 G C 0.151 174.848 174.900 -0.338 0.000 1.227 138 G CA -0.545 43.747 45.100 -1.346 0.000 0.835 138 G HN 0.442 nan 8.290 nan 0.000 0.556 139 I N 1.055 121.365 120.570 -0.432 0.000 3.419 139 I HA 0.060 4.221 4.170 -0.015 0.000 0.286 139 I C 0.707 176.668 176.117 -0.260 0.000 1.268 139 I CA -0.119 60.820 61.300 -0.602 0.000 1.414 139 I CB 0.133 37.621 38.000 -0.852 0.000 1.074 139 I HN 0.320 nan 8.210 nan 0.000 0.457 140 N N 1.896 120.508 118.700 -0.147 0.000 2.482 140 N HA 0.099 4.830 4.740 -0.015 0.000 0.242 140 N C 0.802 176.327 175.510 0.026 0.000 1.100 140 N CA 0.038 53.062 53.050 -0.044 0.000 0.946 140 N CB 0.833 39.321 38.487 0.002 0.000 1.227 140 N HN 0.355 nan 8.380 nan 0.000 0.508 141 L N 1.352 122.588 121.223 0.022 0.000 2.456 141 L HA -0.069 4.262 4.340 -0.015 0.000 0.224 141 L C 1.210 178.037 176.870 -0.073 0.000 1.148 141 L CA 0.595 55.453 54.840 0.031 0.000 0.825 141 L CB -0.016 42.069 42.059 0.043 0.000 0.937 141 L HN 0.384 nan 8.230 nan 0.000 0.450 142 D N 0.378 120.754 120.400 -0.041 0.000 2.194 142 D HA -0.062 4.569 4.640 -0.015 0.000 0.204 142 D C 2.270 178.572 176.300 0.003 0.000 0.964 142 D CA 1.004 54.968 54.000 -0.059 0.000 0.846 142 D CB 0.263 41.047 40.800 -0.028 0.000 0.962 142 D HN 0.336 nan 8.370 nan 0.000 0.490 143 I N 1.037 121.658 120.570 0.086 0.000 2.394 143 I HA -0.187 3.974 4.170 -0.015 0.000 0.251 143 I C 2.388 178.683 176.117 0.296 0.000 1.136 143 I CA 0.574 61.984 61.300 0.182 0.000 1.425 143 I CB -0.014 38.129 38.000 0.238 0.000 1.079 143 I HN -0.094 nan 8.210 nan 0.000 0.425 144 A N 0.913 123.917 122.820 0.306 0.000 1.930 144 A HA -0.140 4.171 4.320 -0.015 0.000 0.215 144 A C 2.262 179.969 177.584 0.206 0.000 1.176 144 A CA 1.164 53.484 52.037 0.472 0.000 0.632 144 A CB -0.249 19.064 19.000 0.522 0.000 0.819 144 A HN 0.275 nan 8.150 nan 0.000 0.445 145 K N 0.050 120.277 120.400 -0.289 0.000 2.155 145 K HA 0.063 4.374 4.320 -0.015 0.000 0.203 145 K C 2.192 178.778 176.600 -0.024 0.000 1.052 145 K CA 0.960 56.958 56.287 -0.482 0.000 0.948 145 K CB -0.269 31.834 32.500 -0.662 0.000 0.728 145 K HN 0.401 nan 8.250 nan 0.000 0.448 146 A N 1.595 124.430 122.820 0.025 0.000 1.933 146 A HA -0.097 4.214 4.320 -0.015 0.000 0.218 146 A C 2.372 180.019 177.584 0.104 0.000 1.175 146 A CA 1.794 53.871 52.037 0.066 0.000 0.628 146 A CB -0.644 18.399 19.000 0.071 0.000 0.814 146 A HN 0.316 nan 8.150 nan 0.000 0.444 147 A N -0.931 121.989 122.820 0.166 0.000 1.929 147 A HA -0.075 4.236 4.320 -0.015 0.000 0.216 147 A C 1.531 179.077 177.584 -0.065 0.000 1.176 147 A CA 1.446 53.538 52.037 0.092 0.000 0.628 147 A CB -0.664 18.461 19.000 0.208 0.000 0.816 147 A HN 0.630 nan 8.150 nan 0.000 0.444 148 H N 0.033 119.144 119.070 0.069 0.000 2.660 148 H HA 0.146 4.693 4.556 -0.015 0.000 0.310 148 H C 1.619 177.002 175.328 0.092 0.000 1.080 148 H CA 0.569 56.662 56.048 0.075 0.000 1.145 148 H CB 0.054 29.894 29.762 0.131 0.000 1.432 148 H HN 0.738 nan 8.280 nan 0.000 0.542 149 K N 0.826 121.303 120.400 0.129 0.000 2.057 149 K HA -0.103 4.208 4.320 -0.015 0.000 0.206 149 K C 1.348 177.993 176.600 0.074 0.000 1.050 149 K CA 1.066 57.410 56.287 0.097 0.000 0.935 149 K CB 0.048 32.584 32.500 0.059 0.000 0.715 149 K HN 0.133 nan 8.250 nan 0.000 0.439 150 K N 1.417 121.843 120.400 0.044 0.000 2.103 150 K HA -0.078 4.233 4.320 -0.015 0.000 0.207 150 K C 1.303 177.930 176.600 0.045 0.000 1.048 150 K CA 1.391 57.693 56.287 0.025 0.000 0.930 150 K CB -0.501 31.992 32.500 -0.012 0.000 0.716 150 K HN 0.277 nan 8.250 nan 0.000 0.444 151 V N 0.698 120.660 119.914 0.081 0.000 3.003 151 V HA 0.046 4.157 4.120 -0.015 0.000 0.305 151 V C 0.155 176.317 176.094 0.114 0.000 1.078 151 V CA -0.182 62.192 62.300 0.124 0.000 1.083 151 V CB 1.420 33.388 31.823 0.240 0.000 1.039 151 V HN 0.272 nan 8.190 nan 0.000 0.481 152 D N 0.197 120.657 120.400 0.100 0.000 2.473 152 D HA 0.031 4.662 4.640 -0.015 0.000 0.242 152 D C 1.061 177.382 176.300 0.034 0.000 1.106 152 D CA 0.543 54.582 54.000 0.065 0.000 0.854 152 D CB -0.366 40.466 40.800 0.052 0.000 1.192 152 D HN 0.626 nan 8.370 nan 0.000 0.503 153 N N 1.270 119.984 118.700 0.023 0.000 2.322 153 N HA -0.008 4.723 4.740 -0.015 0.000 0.194 153 N C -0.185 175.246 175.510 -0.131 0.000 1.126 153 N CA -0.010 53.012 53.050 -0.046 0.000 0.845 153 N CB 0.504 38.961 38.487 -0.050 0.000 0.976 153 N HN 0.050 nan 8.380 nan 0.000 0.475 154 V N 3.144 122.988 119.914 -0.118 0.000 2.338 154 V HA 0.116 4.227 4.120 -0.015 0.000 0.255 154 V C 1.743 177.704 176.094 -0.221 0.000 1.082 154 V CA -0.504 61.640 62.300 -0.259 0.000 0.951 154 V CB 0.089 31.761 31.823 -0.251 0.000 1.102 154 V HN 0.283 nan 8.190 nan 0.000 0.489 155 I N 1.330 121.750 120.570 -0.250 0.000 2.731 155 I HA 0.328 4.489 4.170 -0.015 0.000 0.260 155 I C 0.722 176.743 176.117 -0.160 0.000 1.138 155 I CA 0.522 61.732 61.300 -0.150 0.000 1.461 155 I CB 0.298 38.224 38.000 -0.122 0.000 1.128 155 I HN 0.436 nan 8.210 nan 0.000 0.438 156 E N 0.482 120.482 120.200 -0.333 0.000 2.249 156 E HA 0.668 5.009 4.350 -0.015 0.000 0.263 156 E C -1.606 174.650 176.600 -0.572 0.000 0.950 156 E CA -0.712 55.535 56.400 -0.256 0.000 0.827 156 E CB 2.255 31.852 29.700 -0.172 0.000 1.220 156 E HN 0.074 nan 8.360 nan 0.000 0.411 157 F N 0.419 120.359 119.950 -0.016 0.000 2.619 157 F HA 0.397 4.915 4.527 -0.015 0.000 0.308 157 F C -0.518 175.318 175.800 0.059 0.000 1.097 157 F CA -0.632 57.378 58.000 0.017 0.000 0.953 157 F CB 2.411 41.427 39.000 0.027 0.000 1.287 157 F HN 0.380 nan 8.300 nan 0.000 0.446 158 E N 1.645 122.010 120.200 0.275 0.000 2.422 158 E HA 0.232 4.573 4.350 -0.015 0.000 0.289 158 E C -2.200 174.566 176.600 0.275 0.000 0.985 158 E CA -0.777 55.759 56.400 0.227 0.000 0.812 158 E CB 1.828 31.607 29.700 0.132 0.000 1.226 158 E HN 0.566 nan 8.360 nan 0.000 0.419 159 Y N 4.899 125.300 120.300 0.167 0.000 2.299 159 Y HA 0.642 5.183 4.550 -0.015 0.000 0.326 159 Y C -1.703 174.343 175.900 0.243 0.000 1.164 159 Y CA -0.570 57.624 58.100 0.158 0.000 1.234 159 Y CB 0.902 39.410 38.460 0.080 0.000 1.219 159 Y HN 0.481 nan 8.280 nan 0.000 0.497 160 F N 8.369 127.790 119.950 -0.881 0.000 2.670 160 F HA 0.402 4.920 4.527 -0.015 0.000 0.332 160 F C -2.786 172.667 175.800 -0.579 0.000 1.179 160 F CA -2.476 55.081 58.000 -0.738 0.000 1.076 160 F CB 1.944 40.792 39.000 -0.252 0.000 1.322 160 F HN 0.405 nan 8.300 nan 0.000 0.515 161 P HA 0.159 nan 4.420 nan 0.000 0.241 161 P C 1.144 178.315 177.300 -0.215 0.000 1.760 161 P CA 0.415 63.253 63.100 -0.437 0.000 1.081 161 P CB -0.102 31.506 31.700 -0.153 0.000 1.975 162 I N 1.930 122.512 120.570 0.019 0.000 2.208 162 I HA -0.254 3.907 4.170 -0.015 0.000 0.245 162 I C 2.464 178.804 176.117 0.372 0.000 1.097 162 I CA 1.468 62.992 61.300 0.372 0.000 1.363 162 I CB -0.505 37.745 38.000 0.417 0.000 1.051 162 I HN 0.240 nan 8.210 nan 0.000 0.413 163 E N 1.527 121.834 120.200 0.180 0.000 2.396 163 E HA -0.291 4.050 4.350 -0.015 0.000 0.200 163 E C 1.593 177.982 176.600 -0.351 0.000 1.023 163 E CA 1.276 57.649 56.400 -0.046 0.000 0.857 163 E CB -0.603 29.163 29.700 0.111 0.000 0.775 163 E HN 0.613 nan 8.360 nan 0.000 0.525 164 Q N -0.008 119.615 119.800 -0.296 0.000 2.488 164 Q HA -0.095 4.236 4.340 -0.015 0.000 0.211 164 Q C 1.495 176.984 176.000 -0.853 0.000 0.967 164 Q CA 0.872 56.155 55.803 -0.866 0.000 0.926 164 Q CB -0.436 27.750 28.738 -0.920 0.000 0.992 164 Q HN 0.614 nan 8.270 nan 0.000 0.506 165 Y N -0.512 119.628 120.300 -0.267 0.000 2.315 165 Y HA -0.201 4.340 4.550 -0.016 0.000 0.288 165 Y C 1.895 177.602 175.900 -0.322 0.000 1.154 165 Y CA 1.048 59.035 58.100 -0.188 0.000 1.229 165 Y CB -0.392 38.144 38.460 0.126 0.000 0.980 165 Y HN -0.162 nan 8.280 nan 0.000 0.540 166 K N 1.649 121.720 120.400 -0.547 0.000 2.057 166 K HA -0.054 4.257 4.320 -0.015 0.000 0.206 166 K C 1.986 178.347 176.600 -0.398 0.000 1.050 166 K CA 1.791 57.846 56.287 -0.387 0.000 0.935 166 K CB -0.624 31.622 32.500 -0.424 0.000 0.715 166 K HN 0.701 nan 8.250 nan 0.000 0.439 167 I N -2.427 117.639 120.570 -0.840 0.000 2.500 167 I HA -0.098 4.063 4.170 -0.015 0.000 0.252 167 I C 1.263 176.738 176.117 -1.070 0.000 1.142 167 I CA 1.143 61.666 61.300 -1.296 0.000 1.451 167 I CB -0.494 36.474 38.000 -1.721 0.000 1.093 167 I HN 0.077 nan 8.210 nan 0.000 0.430 168 H N 0.824 119.434 119.070 -0.766 0.000 2.555 168 H HA 0.214 4.761 4.556 -0.014 0.000 0.269 168 H C 0.673 175.834 175.328 -0.279 0.000 0.988 168 H CA 0.105 55.806 56.048 -0.577 0.000 1.178 168 H CB -0.229 29.029 29.762 -0.840 0.000 1.373 168 H HN 0.337 nan 8.280 nan 0.000 0.588 169 M N 1.296 120.822 119.600 -0.124 0.000 2.248 169 M HA -0.051 4.420 4.480 -0.015 0.000 0.345 169 M C 1.132 177.445 176.300 0.022 0.000 1.243 169 M CA 0.387 55.686 55.300 -0.002 0.000 1.090 169 M CB 0.105 32.714 32.600 0.014 0.000 1.683 169 M HN 0.067 nan 8.290 nan 0.000 0.450 170 N N 1.774 120.495 118.700 0.034 0.000 2.588 170 N HA -0.166 4.565 4.740 -0.015 0.000 0.190 170 N C 0.239 175.772 175.510 0.039 0.000 1.094 170 N CA 0.330 53.399 53.050 0.032 0.000 0.921 170 N CB 0.085 38.589 38.487 0.028 0.000 0.959 170 N HN 0.645 nan 8.380 nan 0.000 0.448 171 D N 0.134 120.563 120.400 0.048 0.000 2.197 171 D HA -0.018 4.613 4.640 -0.015 0.000 0.212 171 D C 0.203 176.518 176.300 0.025 0.000 0.963 171 D CA 0.015 54.033 54.000 0.030 0.000 0.864 171 D CB -0.113 40.705 40.800 0.030 0.000 1.009 171 D HN 0.034 nan 8.370 nan 0.000 0.479 172 F N 1.977 121.859 119.950 -0.114 0.000 2.484 172 F HA -0.127 4.394 4.527 -0.011 0.000 0.387 172 F C 0.015 175.739 175.800 -0.126 0.000 0.994 172 F CA 0.790 58.703 58.000 -0.146 0.000 1.223 172 F CB 0.370 39.249 39.000 -0.203 0.000 0.917 172 F HN -0.079 nan 8.300 nan 0.000 0.572 173 Q N 6.301 125.553 119.800 -0.914 0.000 2.295 173 Q HA 0.363 4.694 4.340 -0.015 0.000 0.268 173 Q C -0.752 174.714 176.000 -0.890 0.000 1.010 173 Q CA -0.777 54.656 55.803 -0.618 0.000 0.856 173 Q CB 2.101 30.647 28.738 -0.320 0.000 1.349 173 Q HN 0.684 nan 8.270 nan 0.000 0.412 174 L N 0.845 121.730 121.223 -0.564 0.000 2.473 174 L HA 0.239 4.570 4.340 -0.015 0.000 0.268 174 L C 0.545 177.209 176.870 -0.344 0.000 1.215 174 L CA 0.061 54.622 54.840 -0.464 0.000 0.823 174 L CB 0.395 42.224 42.059 -0.383 0.000 1.099 174 L HN 0.481 nan 8.230 nan 0.000 0.483 175 S N 0.947 116.488 115.700 -0.266 0.000 2.548 175 S HA 0.235 4.696 4.470 -0.015 0.000 0.277 175 S C -0.134 174.402 174.600 -0.107 0.000 1.315 175 S CA -0.643 57.458 58.200 -0.164 0.000 1.050 175 S CB 0.981 64.118 63.200 -0.105 0.000 0.918 175 S HN 0.362 nan 8.310 nan 0.000 0.497 176 K N 2.144 122.492 120.400 -0.087 0.000 2.098 176 K HA 0.327 4.638 4.320 -0.015 0.000 0.257 176 K C -2.592 173.991 176.600 -0.027 0.000 0.999 176 K CA -2.050 54.206 56.287 -0.052 0.000 0.924 176 K CB 0.143 32.609 32.500 -0.057 0.000 1.028 176 K HN 0.254 nan 8.250 nan 0.000 0.466 177 P HA -0.109 nan 4.420 nan 0.000 0.255 177 P C -1.130 176.156 177.300 -0.023 0.000 1.151 177 P CA 0.722 63.818 63.100 -0.008 0.000 0.767 177 P CB 0.205 31.902 31.700 -0.006 0.000 0.736 178 T N 3.491 118.028 114.554 -0.027 0.000 2.895 178 T HA 0.257 4.598 4.350 -0.015 0.000 0.283 178 T C 0.069 174.746 174.700 -0.037 0.000 1.014 178 T CA -0.881 61.196 62.100 -0.038 0.000 1.037 178 T CB 1.092 69.932 68.868 -0.047 0.000 1.006 178 T HN 0.218 nan 8.240 nan 0.000 0.468 179 K N 2.775 123.152 120.400 -0.039 0.000 2.412 179 K HA 0.074 4.385 4.320 -0.015 0.000 0.284 179 K C -0.150 176.424 176.600 -0.043 0.000 1.046 179 K CA -0.377 55.887 56.287 -0.037 0.000 0.999 179 K CB 0.296 32.775 32.500 -0.035 0.000 0.941 179 K HN 0.217 nan 8.250 nan 0.000 0.474 180 K N 2.956 123.330 120.400 -0.043 0.000 2.322 180 K HA 0.054 4.365 4.320 -0.015 0.000 0.283 180 K C 0.667 177.239 176.600 -0.046 0.000 1.042 180 K CA -0.015 56.243 56.287 -0.048 0.000 0.958 180 K CB 1.382 33.851 32.500 -0.051 0.000 0.984 180 K HN 0.833 nan 8.250 nan 0.000 0.473 181 T N -0.818 113.706 114.554 -0.049 0.000 3.130 181 T HA 0.346 4.687 4.350 -0.015 0.000 0.288 181 T C 0.235 174.907 174.700 -0.046 0.000 0.936 181 T CA -0.332 61.742 62.100 -0.045 0.000 0.897 181 T CB -0.063 68.779 68.868 -0.043 0.000 1.178 181 T HN 0.317 nan 8.240 nan 0.000 0.543 182 L N 0.802 121.995 121.223 -0.051 0.000 2.445 182 L HA 0.554 4.885 4.340 -0.015 0.000 0.262 182 L C -0.144 176.693 176.870 -0.056 0.000 0.974 182 L CA -0.988 53.821 54.840 -0.051 0.000 0.822 182 L CB 2.379 44.407 42.059 -0.051 0.000 1.339 182 L HN -0.150 nan 8.230 nan 0.000 0.409 183 D N 0.490 120.856 120.400 -0.056 0.000 2.201 183 D HA 0.097 4.728 4.640 -0.015 0.000 0.209 183 D C 0.218 176.482 176.300 -0.060 0.000 0.961 183 D CA 1.302 55.264 54.000 -0.063 0.000 0.861 183 D CB 0.908 41.670 40.800 -0.063 0.000 0.997 183 D HN 0.123 nan 8.370 nan 0.000 0.486 184 V N 0.792 120.675 119.914 -0.052 0.000 3.007 184 V HA 0.517 4.628 4.120 -0.015 0.000 0.311 184 V C -0.525 175.549 176.094 -0.033 0.000 1.120 184 V CA -0.939 61.333 62.300 -0.046 0.000 0.980 184 V CB 3.273 35.071 31.823 -0.043 0.000 1.033 184 V HN -0.042 nan 8.190 nan 0.000 0.429 185 I N 2.113 122.675 120.570 -0.014 0.000 2.913 185 I HA 0.733 4.894 4.170 -0.015 0.000 0.302 185 I C -2.355 173.800 176.117 0.063 0.000 1.246 185 I CA -0.698 60.621 61.300 0.033 0.000 1.010 185 I CB 2.568 40.592 38.000 0.041 0.000 1.259 185 I HN 0.804 nan 8.210 nan 0.000 0.434 186 Y N 4.831 125.038 120.300 -0.155 0.000 2.424 186 Y HA 0.667 5.208 4.550 -0.015 0.000 0.323 186 Y C -0.831 174.560 175.900 -0.849 0.000 1.174 186 Y CA -0.477 57.374 58.100 -0.415 0.000 1.060 186 Y CB 1.773 39.917 38.460 -0.527 0.000 1.314 186 Y HN 0.614 nan 8.280 nan 0.000 0.439 187 G N 1.766 109.628 108.800 -1.563 0.000 2.454 187 G HA2 0.730 4.681 3.960 -0.015 0.000 0.329 187 G HA3 0.730 4.681 3.960 -0.015 0.000 0.329 187 G C -0.302 173.791 174.900 -1.344 0.000 1.177 187 G CA -0.414 43.500 45.100 -1.976 0.000 0.951 187 G HN 1.623 nan 8.290 nan 0.000 0.485 188 G N -0.850 107.521 108.800 -0.715 0.000 2.346 188 G HA2 0.520 4.471 3.960 -0.015 0.000 0.294 188 G HA3 0.520 4.471 3.960 -0.015 0.000 0.294 188 G C -0.413 174.618 174.900 0.219 0.000 1.294 188 G CA 0.272 45.246 45.100 -0.209 0.000 0.962 188 G HN 1.900 nan 8.290 nan 0.000 0.508 189 S N -1.124 114.755 115.700 0.297 0.000 2.632 189 S HA 0.849 5.310 4.470 -0.015 0.000 0.289 189 S C -0.514 174.341 174.600 0.425 0.000 1.115 189 S CA -0.396 58.039 58.200 0.393 0.000 0.889 189 S CB 2.099 65.444 63.200 0.241 0.000 1.116 189 S HN 2.036 nan 8.310 nan 0.000 0.486 190 F N 0.754 120.794 119.950 0.150 0.000 2.378 190 F HA 0.913 5.431 4.527 -0.015 0.000 0.325 190 F C 0.847 176.626 175.800 -0.035 0.000 1.097 190 F CA -1.147 56.867 58.000 0.023 0.000 1.079 190 F CB 1.244 40.096 39.000 -0.248 0.000 1.240 190 F HN 0.737 nan 8.300 nan 0.000 0.519 191 R N 1.343 121.535 120.500 -0.513 0.000 2.502 191 R HA 0.537 4.868 4.340 -0.015 0.000 0.174 191 R C -0.814 175.126 176.300 -0.600 0.000 1.201 191 R CA 1.106 56.860 56.100 -0.576 0.000 1.151 191 R CB -0.001 30.152 30.300 -0.245 0.000 1.202 191 R HN 1.104 nan 8.270 nan 0.000 0.509 192 S N -3.135 112.387 115.700 -0.295 0.000 2.648 192 S HA 0.430 4.891 4.470 -0.015 0.000 0.266 192 S C 0.527 175.086 174.600 -0.067 0.000 1.046 192 S CA -0.525 57.581 58.200 -0.156 0.000 0.913 192 S CB -0.473 62.639 63.200 -0.146 0.000 1.179 192 S HN 0.922 nan 8.310 nan 0.000 0.476 193 G N 1.400 110.203 108.800 0.006 0.000 2.672 193 G HA2 -0.386 3.565 3.960 -0.015 0.000 0.324 193 G HA3 -0.386 3.565 3.960 -0.015 0.000 0.324 193 G C 0.714 175.582 174.900 -0.053 0.000 1.286 193 G CA 1.228 46.353 45.100 0.042 0.000 1.004 193 G HN 1.165 nan 8.290 nan 0.000 0.548 194 Q N 0.300 120.068 119.800 -0.053 0.000 2.291 194 Q HA -0.041 4.290 4.340 -0.015 0.000 0.205 194 Q C 2.848 178.774 176.000 -0.124 0.000 0.970 194 Q CA 1.197 56.932 55.803 -0.113 0.000 0.876 194 Q CB -0.093 28.628 28.738 -0.029 0.000 0.935 194 Q HN 0.484 nan 8.270 nan 0.000 0.455 195 R N 0.984 121.437 120.500 -0.080 0.000 2.083 195 R HA -0.182 4.149 4.340 -0.015 0.000 0.237 195 R C 1.937 178.230 176.300 -0.012 0.000 1.137 195 R CA 1.571 57.651 56.100 -0.034 0.000 0.951 195 R CB -0.620 29.654 30.300 -0.045 0.000 0.851 195 R HN 0.480 nan 8.270 nan 0.000 0.434 196 E N 0.601 120.762 120.200 -0.066 0.000 2.107 196 E HA -0.124 4.217 4.350 -0.015 0.000 0.191 196 E C 1.966 178.443 176.600 -0.205 0.000 0.982 196 E CA 1.068 57.455 56.400 -0.022 0.000 0.809 196 E CB 0.031 29.721 29.700 -0.016 0.000 0.756 196 E HN 0.174 nan 8.360 nan 0.000 0.459 197 S N 0.395 115.732 115.700 -0.605 0.000 2.378 197 S HA -0.219 4.242 4.470 -0.015 0.000 0.221 197 S C 1.973 176.408 174.600 -0.276 0.000 1.037 197 S CA 1.584 59.278 58.200 -0.844 0.000 1.069 197 S CB -0.233 62.459 63.200 -0.846 0.000 1.006 197 S HN 0.161 nan 8.310 nan 0.000 0.423 198 K N 0.732 121.056 120.400 -0.127 0.000 2.044 198 K HA -0.090 4.221 4.320 -0.015 0.000 0.210 198 K C 2.214 178.879 176.600 0.108 0.000 1.049 198 K CA 1.836 58.149 56.287 0.043 0.000 0.927 198 K CB -0.777 31.793 32.500 0.117 0.000 0.713 198 K HN 0.553 nan 8.250 nan 0.000 0.443 199 M N 0.379 120.035 119.600 0.093 0.000 2.346 199 M HA -0.148 4.323 4.480 -0.015 0.000 0.263 199 M C 2.073 178.468 176.300 0.158 0.000 1.064 199 M CA 1.044 56.438 55.300 0.157 0.000 1.083 199 M CB -0.144 32.677 32.600 0.368 0.000 1.399 199 M HN -0.137 nan 8.290 nan 0.000 0.435 200 V N -0.472 119.420 119.914 -0.038 0.000 2.599 200 V HA -0.128 3.983 4.120 -0.015 0.000 0.245 200 V C 2.170 178.258 176.094 -0.010 0.000 1.046 200 V CA 1.616 63.760 62.300 -0.260 0.000 1.065 200 V CB -0.381 31.165 31.823 -0.463 0.000 0.703 200 V HN 0.398 nan 8.190 nan 0.000 0.464 201 E N 0.619 120.780 120.200 -0.065 0.000 2.153 201 E HA -0.186 4.155 4.350 -0.015 0.000 0.194 201 E C 1.591 178.022 176.600 -0.281 0.000 0.988 201 E CA 1.880 58.164 56.400 -0.194 0.000 0.811 201 E CB -0.200 29.295 29.700 -0.341 0.000 0.746 201 E HN 0.557 nan 8.360 nan 0.000 0.466 202 F N -0.967 118.995 119.950 0.020 0.000 2.720 202 F HA 0.322 4.840 4.527 -0.015 0.000 0.301 202 F C 1.255 177.046 175.800 -0.015 0.000 1.103 202 F CA 0.149 58.142 58.000 -0.012 0.000 1.291 202 F CB 0.609 39.564 39.000 -0.075 0.000 1.086 202 F HN -0.027 nan 8.300 nan 0.000 0.592 203 L N -1.941 119.413 121.223 0.217 0.000 2.966 203 L HA 0.291 4.622 4.340 -0.015 0.000 0.262 203 L C -0.787 176.052 176.870 -0.052 0.000 1.165 203 L CA 0.036 54.920 54.840 0.072 0.000 0.978 203 L CB 0.279 42.350 42.059 0.019 0.000 1.337 203 L HN -0.199 nan 8.230 nan 0.000 0.563 204 F N -0.062 119.842 119.950 -0.077 0.000 2.556 204 F HA 0.378 4.896 4.527 -0.013 0.000 0.327 204 F C 0.520 176.329 175.800 0.015 0.000 1.059 204 F CA -1.458 56.507 58.000 -0.058 0.000 0.953 204 F CB 0.895 39.837 39.000 -0.097 0.000 1.227 204 F HN -0.022 nan 8.300 nan 0.000 0.478 205 D N 0.641 121.171 120.400 0.216 0.000 2.704 205 D HA -0.179 4.452 4.640 -0.015 0.000 0.232 205 D C 1.093 177.446 176.300 0.088 0.000 1.183 205 D CA 1.297 55.388 54.000 0.151 0.000 0.647 205 D CB -0.854 40.052 40.800 0.176 0.000 1.013 205 D HN 0.778 nan 8.370 nan 0.000 0.415 206 T N -4.719 109.866 114.554 0.052 0.000 2.978 206 T HA 0.391 4.732 4.350 -0.015 0.000 0.248 206 T C 1.725 176.437 174.700 0.021 0.000 1.018 206 T CA 1.094 63.214 62.100 0.034 0.000 1.026 206 T CB 1.114 69.997 68.868 0.024 0.000 1.032 206 T HN 0.625 nan 8.240 nan 0.000 0.485 207 G N 1.567 110.375 108.800 0.014 0.000 2.225 207 G HA2 -0.194 3.757 3.960 -0.015 0.000 0.254 207 G HA3 -0.194 3.757 3.960 -0.015 0.000 0.254 207 G C -0.052 174.845 174.900 -0.006 0.000 0.988 207 G CA 0.210 45.315 45.100 0.009 0.000 0.625 207 G HN 0.651 nan 8.290 nan 0.000 0.527 208 L N 0.634 121.849 121.223 -0.014 0.000 2.375 208 L HA 0.438 4.769 4.340 -0.015 0.000 0.271 208 L C 0.682 177.528 176.870 -0.040 0.000 1.107 208 L CA -0.920 53.903 54.840 -0.028 0.000 0.806 208 L CB 0.985 43.027 42.059 -0.028 0.000 1.146 208 L HN 0.160 nan 8.230 nan 0.000 0.447 209 N N 3.129 121.804 118.700 -0.042 0.000 2.466 209 N HA 0.257 4.988 4.740 -0.015 0.000 0.263 209 N C -0.864 174.614 175.510 -0.054 0.000 1.178 209 N CA 0.102 53.124 53.050 -0.046 0.000 0.983 209 N CB -0.088 38.376 38.487 -0.039 0.000 1.331 209 N HN 0.393 nan 8.380 nan 0.000 0.500 210 I N 0.978 121.505 120.570 -0.071 0.000 2.498 210 I HA 0.340 4.501 4.170 -0.015 0.000 0.301 210 I C 0.412 176.478 176.117 -0.085 0.000 0.984 210 I CA -0.928 60.324 61.300 -0.080 0.000 1.204 210 I CB 1.674 39.611 38.000 -0.105 0.000 1.362 210 I HN 0.438 nan 8.210 nan 0.000 0.471 211 E N 3.985 124.153 120.200 -0.054 0.000 2.256 211 E HA 0.464 4.805 4.350 -0.015 0.000 0.267 211 E C -1.849 174.761 176.600 0.017 0.000 0.892 211 E CA -0.600 55.788 56.400 -0.020 0.000 0.775 211 E CB 2.069 31.777 29.700 0.015 0.000 1.207 211 E HN 0.398 nan 8.360 nan 0.000 0.420 212 F N 5.997 125.821 119.950 -0.210 0.000 2.577 212 F HA 0.388 4.905 4.527 -0.016 0.000 0.344 212 F C -1.692 174.070 175.800 -0.063 0.000 1.145 212 F CA -1.145 56.693 58.000 -0.270 0.000 0.996 212 F CB 0.491 38.947 39.000 -0.907 0.000 1.248 212 F HN 0.403 nan 8.300 nan 0.000 0.447 213 F N 3.198 123.214 119.950 0.110 0.000 2.483 213 F HA 1.005 5.526 4.527 -0.010 0.000 0.329 213 F C 0.245 176.172 175.800 0.211 0.000 1.064 213 F CA -0.665 57.429 58.000 0.155 0.000 0.986 213 F CB 1.070 40.089 39.000 0.032 0.000 1.218 213 F HN 0.844 nan 8.300 nan 0.000 0.484 214 G N 1.605 110.571 108.800 0.278 0.000 2.306 214 G HA2 -0.112 3.839 3.960 -0.015 0.000 0.262 214 G HA3 -0.112 3.839 3.960 -0.015 0.000 0.262 214 G C -1.483 173.567 174.900 0.250 0.000 1.263 214 G CA -0.952 44.252 45.100 0.175 0.000 1.088 214 G HN 0.853 nan 8.290 nan 0.000 0.489 215 N N 2.121 120.958 118.700 0.228 0.000 2.968 215 N HA 0.539 5.270 4.740 -0.015 0.000 0.271 215 N C -0.001 175.682 175.510 0.288 0.000 1.174 215 N CA 0.919 54.103 53.050 0.224 0.000 1.096 215 N CB 0.659 39.253 38.487 0.179 0.000 1.403 215 N HN 1.253 nan 8.380 nan 0.000 0.522 216 A N 1.366 124.355 122.820 0.282 0.000 2.540 216 A HA 0.671 4.982 4.320 -0.015 0.000 0.297 216 A C -0.653 176.994 177.584 0.104 0.000 1.056 216 A CA -0.738 51.430 52.037 0.218 0.000 0.700 216 A CB 1.745 20.888 19.000 0.238 0.000 1.280 216 A HN 0.333 nan 8.150 nan 0.000 0.398 217 R N 0.058 120.421 120.500 -0.229 0.000 2.923 217 R HA 0.613 4.944 4.340 -0.015 0.000 0.252 217 R C 1.009 176.749 176.300 -0.935 0.000 1.130 217 R CA -0.413 55.380 56.100 -0.513 0.000 1.043 217 R CB 0.891 31.023 30.300 -0.279 0.000 1.205 217 R HN 0.889 nan 8.270 nan 0.000 0.495 218 E N 0.522 120.156 120.200 -0.944 0.000 2.060 218 E HA -0.086 4.255 4.350 -0.015 0.000 0.189 218 E C 0.677 177.199 176.600 -0.129 0.000 0.974 218 E CA 0.756 56.699 56.400 -0.762 0.000 0.808 218 E CB 0.282 29.668 29.700 -0.523 0.000 0.768 218 E HN 0.201 nan 8.360 nan 0.000 0.453 219 K N 0.734 121.095 120.400 -0.065 0.000 2.280 219 K HA -0.127 4.184 4.320 -0.015 0.000 0.202 219 K C 1.823 178.436 176.600 0.021 0.000 1.047 219 K CA 0.811 57.142 56.287 0.074 0.000 0.942 219 K CB -0.138 32.373 32.500 0.019 0.000 0.739 219 K HN 0.377 nan 8.250 nan 0.000 0.457 220 Q N -0.077 119.597 119.800 -0.211 0.000 2.576 220 Q HA -0.074 4.257 4.340 -0.015 0.000 0.218 220 Q C -0.358 175.268 176.000 -0.623 0.000 0.983 220 Q CA 0.592 56.029 55.803 -0.611 0.000 0.920 220 Q CB -0.231 27.599 28.738 -1.512 0.000 0.973 220 Q HN 0.164 nan 8.270 nan 0.000 0.528 221 F N 0.446 120.280 119.950 -0.193 0.000 2.293 221 F HA 0.274 4.792 4.527 -0.015 0.000 0.370 221 F C 0.906 176.867 175.800 0.269 0.000 1.090 221 F CA -0.565 57.437 58.000 0.003 0.000 1.133 221 F CB 0.968 39.828 39.000 -0.234 0.000 1.360 221 F HN -0.247 nan 8.300 nan 0.000 0.489 222 K N 0.732 121.314 120.400 0.304 0.000 2.344 222 K HA 0.107 4.418 4.320 -0.015 0.000 0.200 222 K C 0.084 176.801 176.600 0.195 0.000 1.132 222 K CA 0.022 56.447 56.287 0.230 0.000 0.935 222 K CB -0.194 32.386 32.500 0.133 0.000 1.089 222 K HN 0.491 nan 8.250 nan 0.000 0.496 223 N N 5.005 123.833 118.700 0.212 0.000 2.068 223 N HA -0.100 4.631 4.740 -0.015 0.000 0.290 223 N C -1.958 173.575 175.510 0.039 0.000 1.372 223 N CA -0.411 52.727 53.050 0.147 0.000 0.863 223 N CB 0.474 39.156 38.487 0.324 0.000 1.174 223 N HN 0.097 nan 8.380 nan 0.000 0.494 224 P HA -0.061 nan 4.420 nan 0.000 0.252 224 P C 0.239 177.414 177.300 -0.208 0.000 1.265 224 P CA 0.791 63.834 63.100 -0.096 0.000 0.775 224 P CB 0.265 31.918 31.700 -0.077 0.000 1.128 225 K N -0.601 119.524 120.400 -0.458 0.000 2.356 225 K HA 0.039 4.350 4.320 -0.015 0.000 0.195 225 K C -0.129 176.016 176.600 -0.757 0.000 1.037 225 K CA 0.631 56.487 56.287 -0.719 0.000 1.014 225 K CB 0.176 32.028 32.500 -1.081 0.000 0.815 225 K HN 0.274 nan 8.250 nan 0.000 0.507 226 Y N 1.057 121.390 120.300 0.055 0.000 2.628 226 Y HA 0.286 4.827 4.550 -0.015 0.000 0.354 226 Y C -2.568 173.405 175.900 0.122 0.000 1.061 226 Y CA -2.945 55.194 58.100 0.065 0.000 1.251 226 Y CB 0.333 38.827 38.460 0.057 0.000 1.098 226 Y HN -0.077 nan 8.280 nan 0.000 0.626 227 P HA 0.139 nan 4.420 nan 0.000 0.275 227 P C -0.630 176.786 177.300 0.192 0.000 1.228 227 P CA 0.118 63.268 63.100 0.084 0.000 0.786 227 P CB 1.335 33.024 31.700 -0.017 0.000 0.927 228 W N 0.867 122.170 121.300 0.004 0.000 3.107 228 W HA 0.422 5.074 4.660 -0.014 0.000 0.331 228 W C -0.832 175.735 176.519 0.080 0.000 1.204 228 W CA -0.885 56.491 57.345 0.052 0.000 1.184 228 W CB 0.774 30.260 29.460 0.044 0.000 1.421 228 W HN 0.150 nan 8.180 nan 0.000 0.544 229 T N 0.831 115.560 114.554 0.291 0.000 3.156 229 T HA 0.067 4.408 4.350 -0.015 0.000 0.236 229 T C 0.103 174.981 174.700 0.296 0.000 0.978 229 T CA 0.607 62.788 62.100 0.135 0.000 1.240 229 T CB 0.042 68.961 68.868 0.086 0.000 0.951 229 T HN 0.016 nan 8.240 nan 0.000 0.420 230 K N 2.376 122.971 120.400 0.324 0.000 2.316 230 K HA 0.740 5.051 4.320 -0.015 0.000 0.267 230 K C -0.576 176.160 176.600 0.227 0.000 1.025 230 K CA -0.400 56.042 56.287 0.259 0.000 0.896 230 K CB 1.189 33.762 32.500 0.122 0.000 1.124 230 K HN 0.338 nan 8.250 nan 0.000 0.451 231 A N 5.293 128.216 122.820 0.172 0.000 2.286 231 A HA 0.595 4.906 4.320 -0.015 0.000 0.286 231 A C -1.876 175.437 177.584 -0.452 0.000 1.097 231 A CA -1.086 50.672 52.037 -0.464 0.000 0.821 231 A CB -0.108 18.631 19.000 -0.437 0.000 1.076 231 A HN 0.452 nan 8.150 nan 0.000 0.490 232 P HA 0.276 nan 4.420 nan 0.000 0.293 232 P C -0.696 176.495 177.300 -0.182 0.000 1.298 232 P CA -0.237 62.614 63.100 -0.415 0.000 0.757 232 P CB 0.386 31.762 31.700 -0.539 0.000 1.262 233 V N 0.313 120.151 119.914 -0.127 0.000 2.407 233 V HA 0.211 4.322 4.120 -0.015 0.000 0.278 233 V C 0.024 176.123 176.094 0.009 0.000 1.037 233 V CA -0.206 62.105 62.300 0.019 0.000 0.900 233 V CB -0.149 31.680 31.823 0.010 0.000 0.983 233 V HN 0.262 nan 8.190 nan 0.000 0.459 234 F N 3.028 122.966 119.950 -0.020 0.000 2.405 234 F HA 0.372 4.890 4.527 -0.015 0.000 0.355 234 F C 1.424 177.277 175.800 0.088 0.000 1.121 234 F CA -0.644 57.383 58.000 0.045 0.000 1.112 234 F CB 1.621 40.590 39.000 -0.050 0.000 1.126 234 F HN 0.581 nan 8.300 nan 0.000 0.481 235 T N -0.027 114.684 114.554 0.262 0.000 3.145 235 T HA 0.476 4.817 4.350 -0.015 0.000 0.255 235 T C 1.063 175.902 174.700 0.231 0.000 1.039 235 T CA -0.019 62.206 62.100 0.208 0.000 0.928 235 T CB -0.536 68.427 68.868 0.158 0.000 1.029 235 T HN 0.958 nan 8.240 nan 0.000 0.554 236 G N 2.278 111.250 108.800 0.287 0.000 2.598 236 G HA2 -0.268 3.683 3.960 -0.015 0.000 0.269 236 G HA3 -0.268 3.683 3.960 -0.015 0.000 0.269 236 G C -0.433 174.626 174.900 0.265 0.000 1.289 236 G CA -0.353 44.898 45.100 0.252 0.000 0.926 236 G HN 0.671 nan 8.290 nan 0.000 0.567 237 K N 0.068 120.591 120.400 0.205 0.000 2.219 237 K HA 0.545 4.856 4.320 -0.015 0.000 0.258 237 K C 0.852 177.557 176.600 0.175 0.000 1.008 237 K CA 0.647 57.054 56.287 0.201 0.000 0.928 237 K CB 0.554 33.142 32.500 0.147 0.000 0.983 237 K HN 0.691 nan 8.250 nan 0.000 0.484 238 I N -2.186 118.491 120.570 0.178 0.000 3.466 238 I HA 0.541 4.702 4.170 -0.015 0.000 0.311 238 I C -2.477 173.693 176.117 0.087 0.000 1.155 238 I CA -2.693 58.663 61.300 0.094 0.000 0.959 238 I CB 0.994 39.005 38.000 0.018 0.000 1.332 238 I HN 0.343 nan 8.210 nan 0.000 0.483 239 P HA 0.233 nan 4.420 nan 0.000 0.273 239 P C -0.121 177.231 177.300 0.086 0.000 1.252 239 P CA -0.009 63.124 63.100 0.054 0.000 0.809 239 P CB 0.273 31.987 31.700 0.023 0.000 1.017 240 M N 0.326 119.985 119.600 0.098 0.000 2.419 240 M HA 0.104 4.575 4.480 -0.015 0.000 0.252 240 M C 0.223 176.611 176.300 0.147 0.000 1.143 240 M CA 0.282 55.661 55.300 0.131 0.000 0.985 240 M CB -0.157 32.532 32.600 0.149 0.000 1.489 240 M HN 0.305 nan 8.290 nan 0.000 0.484 241 N N -0.143 118.619 118.700 0.103 0.000 2.528 241 N HA 0.101 4.832 4.740 -0.015 0.000 0.266 241 N C -0.537 174.985 175.510 0.020 0.000 1.528 241 N CA -0.009 53.096 53.050 0.090 0.000 0.959 241 N CB -0.198 38.376 38.487 0.145 0.000 1.430 241 N HN 0.284 nan 8.380 nan 0.000 0.511 242 M N 0.585 120.188 119.600 0.005 0.000 2.687 242 M HA 0.203 4.674 4.480 -0.015 0.000 0.413 242 M C 0.581 176.838 176.300 -0.071 0.000 1.216 242 M CA -0.096 55.176 55.300 -0.046 0.000 0.871 242 M CB 1.108 33.674 32.600 -0.056 0.000 1.481 242 M HN -0.058 nan 8.290 nan 0.000 0.521 243 V N -0.506 119.396 119.914 -0.021 0.000 2.343 243 V HA -0.226 3.885 4.120 -0.015 0.000 0.247 243 V C 2.114 178.174 176.094 -0.056 0.000 1.051 243 V CA 2.269 64.568 62.300 -0.003 0.000 1.036 243 V CB -0.481 31.392 31.823 0.084 0.000 0.654 243 V HN 0.491 nan 8.190 nan 0.000 0.451 244 S N -0.518 115.148 115.700 -0.055 0.000 2.368 244 S HA -0.222 4.239 4.470 -0.015 0.000 0.225 244 S C 2.035 176.577 174.600 -0.097 0.000 1.030 244 S CA 1.619 59.778 58.200 -0.068 0.000 0.999 244 S CB -0.273 62.875 63.200 -0.086 0.000 0.844 244 S HN 0.672 nan 8.310 nan 0.000 0.459 245 E N 1.681 121.813 120.200 -0.113 0.000 2.110 245 E HA -0.149 4.192 4.350 -0.015 0.000 0.193 245 E C 1.885 178.396 176.600 -0.147 0.000 0.988 245 E CA 1.294 57.621 56.400 -0.121 0.000 0.804 245 E CB -0.136 29.496 29.700 -0.114 0.000 0.745 245 E HN 0.263 nan 8.360 nan 0.000 0.458 246 K N 0.512 120.791 120.400 -0.202 0.000 1.991 246 K HA -0.032 4.279 4.320 -0.015 0.000 0.207 246 K C 1.832 178.276 176.600 -0.259 0.000 1.045 246 K CA 1.692 57.789 56.287 -0.316 0.000 0.937 246 K CB -0.417 31.722 32.500 -0.601 0.000 0.720 246 K HN 0.083 nan 8.250 nan 0.000 0.438 247 N N 0.479 119.066 118.700 -0.189 0.000 2.094 247 N HA -0.140 4.591 4.740 -0.015 0.000 0.191 247 N C 1.578 177.037 175.510 -0.085 0.000 1.023 247 N CA 1.587 54.577 53.050 -0.100 0.000 0.857 247 N CB -0.423 38.037 38.487 -0.045 0.000 1.013 247 N HN 0.169 nan 8.380 nan 0.000 0.426 248 S N 1.287 116.937 115.700 -0.083 0.000 2.493 248 S HA -0.101 4.360 4.470 -0.015 0.000 0.243 248 S C 1.736 176.294 174.600 -0.071 0.000 0.991 248 S CA 0.674 58.836 58.200 -0.063 0.000 0.957 248 S CB -0.100 63.064 63.200 -0.060 0.000 0.756 248 S HN 0.438 nan 8.310 nan 0.000 0.521 249 Q N 0.418 120.164 119.800 -0.091 0.000 2.172 249 Q HA 0.100 4.431 4.340 -0.015 0.000 0.200 249 Q C 1.132 177.089 176.000 -0.072 0.000 0.964 249 Q CA 0.882 56.633 55.803 -0.086 0.000 0.855 249 Q CB -0.116 28.557 28.738 -0.108 0.000 0.918 249 Q HN 0.583 nan 8.270 nan 0.000 0.444 250 A N 0.217 122.995 122.820 -0.070 0.000 2.239 250 A HA 0.308 4.619 4.320 -0.015 0.000 0.303 250 A C 0.973 178.519 177.584 -0.063 0.000 1.114 250 A CA -0.449 51.551 52.037 -0.062 0.000 0.871 250 A CB 0.382 19.349 19.000 -0.055 0.000 1.201 250 A HN 0.172 nan 8.150 nan 0.000 0.506 251 I N -0.619 119.910 120.570 -0.068 0.000 2.703 251 I HA 0.151 4.312 4.170 -0.015 0.000 0.259 251 I C 1.054 177.120 176.117 -0.085 0.000 1.151 251 I CA 1.295 62.549 61.300 -0.076 0.000 1.470 251 I CB 0.013 37.962 38.000 -0.085 0.000 1.112 251 I HN 0.599 nan 8.210 nan 0.000 0.437 252 A N 0.644 123.415 122.820 -0.082 0.000 2.520 252 A HA 0.814 5.125 4.320 -0.015 0.000 0.298 252 A C -0.938 176.602 177.584 -0.074 0.000 1.051 252 A CA -0.450 51.533 52.037 -0.091 0.000 0.690 252 A CB 1.136 20.070 19.000 -0.109 0.000 1.281 252 A HN 0.078 nan 8.150 nan 0.000 0.402 253 A N 1.045 123.819 122.820 -0.076 0.000 2.325 253 A HA 0.767 5.078 4.320 -0.015 0.000 0.333 253 A C -0.865 176.665 177.584 -0.090 0.000 1.155 253 A CA -0.434 51.564 52.037 -0.065 0.000 0.814 253 A CB 0.881 19.844 19.000 -0.062 0.000 1.206 253 A HN 1.495 nan 8.150 nan 0.000 0.482 254 L N 2.332 123.519 121.223 -0.060 0.000 2.325 254 L HA 0.626 4.957 4.340 -0.015 0.000 0.278 254 L C -0.968 175.862 176.870 -0.065 0.000 1.023 254 L CA -0.375 54.415 54.840 -0.084 0.000 0.811 254 L CB 1.461 43.474 42.059 -0.076 0.000 1.249 254 L HN 0.534 nan 8.230 nan 0.000 0.431 255 I N 6.399 126.841 120.570 -0.212 0.000 2.448 255 I HA 0.329 4.490 4.170 -0.015 0.000 0.281 255 I C -0.070 175.843 176.117 -0.339 0.000 1.027 255 I CA -0.375 60.739 61.300 -0.310 0.000 1.111 255 I CB 1.142 38.848 38.000 -0.490 0.000 1.236 255 I HN 0.593 nan 8.210 nan 0.000 0.452 256 I N 2.061 122.525 120.570 -0.178 0.000 2.566 256 I HA 0.800 4.961 4.170 -0.015 0.000 0.303 256 I C 0.869 176.965 176.117 -0.035 0.000 0.983 256 I CA -0.433 60.753 61.300 -0.191 0.000 1.235 256 I CB 1.655 39.559 38.000 -0.160 0.000 1.386 256 I HN 0.504 nan 8.210 nan 0.000 0.494 257 G N 2.558 111.413 108.800 0.092 0.000 2.732 257 G HA2 0.248 4.199 3.960 -0.015 0.000 0.244 257 G HA3 0.248 4.199 3.960 -0.015 0.000 0.244 257 G C -0.941 174.072 174.900 0.188 0.000 1.226 257 G CA 0.167 45.409 45.100 0.237 0.000 0.860 257 G HN 0.933 nan 8.290 nan 0.000 0.583 258 D N -0.965 119.553 120.400 0.197 0.000 2.726 258 D HA 0.086 4.717 4.640 -0.015 0.000 0.203 258 D C 0.917 177.211 176.300 -0.010 0.000 1.297 258 D CA -0.675 53.346 54.000 0.036 0.000 0.863 258 D CB 1.058 41.805 40.800 -0.088 0.000 1.669 258 D HN 0.292 nan 8.370 nan 0.000 0.561 259 K N 1.530 121.909 120.400 -0.035 0.000 2.293 259 K HA -0.170 4.141 4.320 -0.015 0.000 0.204 259 K C 1.188 177.757 176.600 -0.052 0.000 1.045 259 K CA 1.482 57.754 56.287 -0.026 0.000 0.933 259 K CB 0.046 32.529 32.500 -0.028 0.000 0.736 259 K HN 0.456 nan 8.250 nan 0.000 0.463 260 N N -0.747 117.847 118.700 -0.177 0.000 2.251 260 N HA -0.060 4.671 4.740 -0.015 0.000 0.181 260 N C 1.576 177.085 175.510 -0.003 0.000 1.019 260 N CA 0.752 53.677 53.050 -0.208 0.000 0.862 260 N CB 0.065 38.258 38.487 -0.491 0.000 0.992 260 N HN 0.256 nan 8.380 nan 0.000 0.429 261 Y N 0.812 121.124 120.300 0.021 0.000 2.389 261 Y HA 0.151 4.692 4.550 -0.015 0.000 0.292 261 Y C 0.308 176.179 175.900 -0.049 0.000 1.117 261 Y CA -0.788 57.351 58.100 0.066 0.000 1.195 261 Y CB -0.112 38.455 38.460 0.180 0.000 1.076 261 Y HN -0.127 nan 8.280 nan 0.000 0.548 262 N N 2.497 121.252 118.700 0.092 0.000 1.916 262 N HA -0.170 4.561 4.740 -0.015 0.000 0.307 262 N C -0.397 175.082 175.510 -0.052 0.000 1.322 262 N CA 1.238 54.271 53.050 -0.028 0.000 0.808 262 N CB -0.399 38.127 38.487 0.064 0.000 1.056 262 N HN 0.276 nan 8.380 nan 0.000 0.499 263 D N -0.516 119.789 120.400 -0.157 0.000 2.811 263 D HA -0.234 4.397 4.640 -0.015 0.000 0.231 263 D C 0.347 176.600 176.300 -0.079 0.000 1.157 263 D CA 0.813 54.747 54.000 -0.109 0.000 0.716 263 D CB -0.584 40.185 40.800 -0.052 0.000 1.077 263 D HN 0.673 nan 8.370 nan 0.000 0.428 264 N N -1.318 117.346 118.700 -0.060 0.000 3.137 264 N HA 0.053 4.784 4.740 -0.015 0.000 0.265 264 N C -0.696 174.756 175.510 -0.096 0.000 0.926 264 N CA 0.299 53.343 53.050 -0.009 0.000 1.169 264 N CB 0.279 38.911 38.487 0.241 0.000 1.394 264 N HN -0.033 nan 8.380 nan 0.000 1.009 265 F N 2.131 122.034 119.950 -0.078 0.000 2.420 265 F HA 0.513 5.031 4.527 -0.015 0.000 0.342 265 F C 0.247 175.950 175.800 -0.161 0.000 1.113 265 F CA -0.731 57.212 58.000 -0.095 0.000 1.059 265 F CB 1.091 39.989 39.000 -0.170 0.000 1.128 265 F HN -0.026 nan 8.300 nan 0.000 0.475 266 I N 2.970 123.586 120.570 0.077 0.000 2.331 266 I HA 0.214 4.375 4.170 -0.015 0.000 0.292 266 I C 0.535 176.716 176.117 0.108 0.000 0.998 266 I CA -0.362 60.991 61.300 0.088 0.000 1.267 266 I CB 1.087 39.140 38.000 0.089 0.000 1.386 266 I HN 0.616 nan 8.210 nan 0.000 0.476 267 T N 3.538 118.147 114.554 0.092 0.000 2.912 267 T HA 0.331 4.672 4.350 -0.015 0.000 0.280 267 T C 1.247 175.962 174.700 0.024 0.000 0.989 267 T CA -0.757 61.340 62.100 -0.004 0.000 0.995 267 T CB 1.571 70.386 68.868 -0.090 0.000 1.077 267 T HN 0.309 nan 8.240 nan 0.000 0.531 268 L N 0.338 121.570 121.223 0.015 0.000 2.079 268 L HA -0.076 4.255 4.340 -0.015 0.000 0.210 268 L C 2.799 179.671 176.870 0.002 0.000 1.081 268 L CA 1.841 56.688 54.840 0.012 0.000 0.752 268 L CB -1.213 40.830 42.059 -0.026 0.000 0.896 268 L HN 0.849 nan 8.230 nan 0.000 0.433 269 R N -0.193 120.275 120.500 -0.053 0.000 2.094 269 R HA -0.182 4.149 4.340 -0.015 0.000 0.239 269 R C 2.168 178.380 176.300 -0.147 0.000 1.137 269 R CA 2.248 58.282 56.100 -0.110 0.000 0.943 269 R CB -1.072 29.123 30.300 -0.174 0.000 0.850 269 R HN 0.202 nan 8.270 nan 0.000 0.433 270 V N -0.428 119.357 119.914 -0.214 0.000 2.231 270 V HA -0.323 3.788 4.120 -0.015 0.000 0.250 270 V C 2.126 178.010 176.094 -0.350 0.000 1.058 270 V CA 2.360 64.450 62.300 -0.349 0.000 1.022 270 V CB -0.819 30.723 31.823 -0.469 0.000 0.640 270 V HN 0.498 nan 8.190 nan 0.000 0.445 271 W N -0.004 121.232 121.300 -0.105 0.000 2.402 271 W HA -0.081 4.569 4.660 -0.017 0.000 0.286 271 W C 2.506 178.986 176.519 -0.066 0.000 1.221 271 W CA 1.017 58.291 57.345 -0.119 0.000 1.257 271 W CB -0.232 29.103 29.460 -0.208 0.000 1.120 271 W HN 0.266 nan 8.180 nan 0.000 0.551 272 E N -0.697 119.571 120.200 0.114 0.000 2.285 272 E HA -0.105 4.236 4.350 -0.015 0.000 0.194 272 E C 1.875 178.493 176.600 0.030 0.000 0.997 272 E CA 1.332 57.772 56.400 0.065 0.000 0.845 272 E CB -0.129 29.583 29.700 0.020 0.000 0.782 272 E HN 0.186 nan 8.360 nan 0.000 0.491 273 T N 0.843 115.389 114.554 -0.013 0.000 2.939 273 T HA -0.024 4.317 4.350 -0.015 0.000 0.254 273 T C 1.754 176.459 174.700 0.008 0.000 1.041 273 T CA 0.457 62.537 62.100 -0.033 0.000 1.142 273 T CB -0.010 68.797 68.868 -0.101 0.000 0.874 273 T HN 0.097 nan 8.240 nan 0.000 0.452 274 M N 1.044 120.647 119.600 0.004 0.000 2.460 274 M HA 0.069 4.540 4.480 -0.015 0.000 0.263 274 M C 1.890 178.326 176.300 0.227 0.000 1.071 274 M CA 0.911 56.247 55.300 0.059 0.000 1.096 274 M CB -0.064 32.517 32.600 -0.032 0.000 1.408 274 M HN 0.248 nan 8.290 nan 0.000 0.463 275 A N -0.551 122.394 122.820 0.208 0.000 2.195 275 A HA 0.151 4.462 4.320 -0.015 0.000 0.210 275 A C 1.166 178.806 177.584 0.092 0.000 1.165 275 A CA 0.401 52.554 52.037 0.193 0.000 0.806 275 A CB -0.374 18.766 19.000 0.234 0.000 0.847 275 A HN 0.564 nan 8.150 nan 0.000 0.482 276 S N -0.608 115.160 115.700 0.113 0.000 2.655 276 S HA 0.254 4.715 4.470 -0.015 0.000 0.265 276 S C 0.414 175.098 174.600 0.141 0.000 1.240 276 S CA 0.309 58.545 58.200 0.060 0.000 0.986 276 S CB 0.953 64.158 63.200 0.009 0.000 0.985 276 S HN 0.205 nan 8.310 nan 0.000 0.562 277 D N 0.097 120.536 120.400 0.065 0.000 2.349 277 D HA 0.254 4.885 4.640 -0.015 0.000 0.224 277 D C 0.456 176.762 176.300 0.009 0.000 1.029 277 D CA 0.226 54.269 54.000 0.073 0.000 0.879 277 D CB -0.265 40.550 40.800 0.024 0.000 0.906 277 D HN 0.767 nan 8.370 nan 0.000 0.528 278 A N -0.006 122.810 122.820 -0.006 0.000 2.309 278 A HA 0.501 4.812 4.320 -0.015 0.000 0.298 278 A C -0.119 177.433 177.584 -0.053 0.000 1.165 278 A CA -0.620 51.392 52.037 -0.041 0.000 0.821 278 A CB 1.141 20.114 19.000 -0.046 0.000 1.102 278 A HN 0.033 nan 8.150 nan 0.000 0.500 279 V N 4.147 124.009 119.914 -0.087 0.000 2.479 279 V HA 0.059 4.170 4.120 -0.015 0.000 0.281 279 V C 0.695 176.732 176.094 -0.096 0.000 1.031 279 V CA 0.204 62.437 62.300 -0.112 0.000 1.038 279 V CB 0.649 32.350 31.823 -0.204 0.000 0.981 279 V HN 0.930 nan 8.190 nan 0.000 0.478 280 M N 7.288 126.877 119.600 -0.019 0.000 2.220 280 M HA 0.369 4.840 4.480 -0.015 0.000 0.343 280 M C -1.073 175.191 176.300 -0.059 0.000 1.470 280 M CA 0.018 55.295 55.300 -0.039 0.000 1.161 280 M CB 0.070 32.650 32.600 -0.034 0.000 1.737 280 M HN 0.505 nan 8.290 nan 0.000 0.464 281 L N 6.837 127.971 121.223 -0.149 0.000 2.309 281 L HA 0.594 4.925 4.340 -0.015 0.000 0.282 281 L C -0.664 176.053 176.870 -0.254 0.000 1.036 281 L CA -0.718 54.006 54.840 -0.193 0.000 0.806 281 L CB 1.673 43.628 42.059 -0.174 0.000 1.220 281 L HN 0.723 nan 8.230 nan 0.000 0.429 282 I N 1.389 121.772 120.570 -0.312 0.000 2.569 282 I HA 0.239 4.400 4.170 -0.015 0.000 0.296 282 I C -0.257 175.781 176.117 -0.132 0.000 1.028 282 I CA -0.738 60.384 61.300 -0.296 0.000 1.082 282 I CB 2.192 39.947 38.000 -0.410 0.000 1.264 282 I HN 0.524 nan 8.210 nan 0.000 0.429 283 D N 4.307 124.626 120.400 -0.135 0.000 2.417 283 D HA -0.061 4.570 4.640 -0.015 0.000 0.250 283 D C 0.951 177.409 176.300 0.264 0.000 1.166 283 D CA 0.373 54.365 54.000 -0.012 0.000 0.881 283 D CB 1.374 42.149 40.800 -0.041 0.000 1.164 283 D HN 0.621 nan 8.370 nan 0.000 0.467 284 E N 3.135 123.527 120.200 0.320 0.000 2.171 284 E HA -0.221 4.120 4.350 -0.015 0.000 0.197 284 E C 1.306 178.070 176.600 0.274 0.000 0.997 284 E CA 1.570 58.181 56.400 0.353 0.000 0.810 284 E CB 0.163 30.023 29.700 0.266 0.000 0.738 284 E HN 0.613 nan 8.360 nan 0.000 0.467 285 E N -0.944 119.406 120.200 0.250 0.000 2.107 285 E HA -0.136 4.205 4.350 -0.015 0.000 0.191 285 E C 1.714 178.450 176.600 0.226 0.000 0.982 285 E CA 0.702 57.222 56.400 0.201 0.000 0.809 285 E CB -0.253 29.558 29.700 0.185 0.000 0.756 285 E HN 0.322 nan 8.360 nan 0.000 0.459 286 F N 1.895 121.926 119.950 0.135 0.000 2.126 286 F HA -0.183 4.336 4.527 -0.014 0.000 0.299 286 F C 0.599 176.487 175.800 0.147 0.000 1.096 286 F CA 1.519 59.598 58.000 0.133 0.000 1.255 286 F CB 0.359 39.422 39.000 0.105 0.000 0.997 286 F HN -0.165 nan 8.300 nan 0.000 0.479 287 D N -0.881 119.668 120.400 0.248 0.000 2.381 287 D HA 0.131 4.762 4.640 -0.015 0.000 0.245 287 D C 0.731 177.154 176.300 0.205 0.000 1.297 287 D CA 0.487 54.581 54.000 0.158 0.000 0.931 287 D CB 0.499 41.458 40.800 0.264 0.000 1.334 287 D HN 0.161 nan 8.370 nan 0.000 0.535 288 T N 0.391 114.983 114.554 0.063 0.000 2.732 288 T HA -0.124 4.217 4.350 -0.015 0.000 0.261 288 T C 1.579 176.152 174.700 -0.210 0.000 1.040 288 T CA 0.565 62.634 62.100 -0.052 0.000 1.145 288 T CB -0.079 68.756 68.868 -0.055 0.000 0.866 288 T HN 0.112 nan 8.240 nan 0.000 0.427 289 K N 0.956 121.285 120.400 -0.119 0.000 2.589 289 K HA -0.076 4.235 4.320 -0.015 0.000 0.195 289 K C 0.091 176.650 176.600 -0.069 0.000 1.040 289 K CA 0.616 56.827 56.287 -0.127 0.000 0.950 289 K CB -1.000 31.457 32.500 -0.071 0.000 0.781 289 K HN 0.781 nan 8.250 nan 0.000 0.486 290 H N -0.379 118.589 119.070 -0.171 0.000 2.750 290 H HA -0.157 4.390 4.556 -0.014 0.000 0.327 290 H C 0.982 176.287 175.328 -0.038 0.000 1.199 290 H CA 0.022 55.948 56.048 -0.203 0.000 1.149 290 H CB -0.725 28.821 29.762 -0.359 0.000 1.543 290 H HN 0.261 nan 8.280 nan 0.000 0.427 291 R N 0.377 120.942 120.500 0.108 0.000 2.066 291 R HA -0.011 4.320 4.340 -0.015 0.000 0.224 291 R C 2.252 178.578 176.300 0.043 0.000 1.122 291 R CA 1.335 57.465 56.100 0.051 0.000 0.974 291 R CB 0.113 30.419 30.300 0.009 0.000 0.871 291 R HN 0.366 nan 8.270 nan 0.000 0.435 292 I N 1.152 121.757 120.570 0.057 0.000 2.044 292 I HA -0.255 3.906 4.170 -0.015 0.000 0.234 292 I C 1.073 177.140 176.117 -0.084 0.000 1.031 292 I CA 1.535 62.806 61.300 -0.048 0.000 1.305 292 I CB -0.149 37.817 38.000 -0.057 0.000 1.026 292 I HN 0.038 nan 8.210 nan 0.000 0.392 293 I N -0.094 120.450 120.570 -0.042 0.000 2.608 293 I HA 0.190 4.351 4.170 -0.015 0.000 0.295 293 I C -0.566 175.535 176.117 -0.026 0.000 1.049 293 I CA -0.546 60.659 61.300 -0.159 0.000 1.063 293 I CB 1.839 39.535 38.000 -0.507 0.000 1.248 293 I HN -0.000 nan 8.210 nan 0.000 0.424 294 N N 4.335 123.004 118.700 -0.052 0.000 2.918 294 N HA 0.212 4.943 4.740 -0.015 0.000 0.247 294 N C -1.498 174.024 175.510 0.019 0.000 1.117 294 N CA 0.102 53.157 53.050 0.007 0.000 1.005 294 N CB 0.198 38.693 38.487 0.014 0.000 1.297 294 N HN 0.498 nan 8.380 nan 0.000 0.513 295 D N 0.740 121.173 120.400 0.056 0.000 2.521 295 D HA 0.079 4.710 4.640 -0.015 0.000 0.195 295 D C 0.323 176.761 176.300 0.231 0.000 1.286 295 D CA -0.378 53.707 54.000 0.143 0.000 0.854 295 D CB 0.891 41.799 40.800 0.180 0.000 1.723 295 D HN 0.288 nan 8.370 nan 0.000 0.550 296 A N 4.119 127.053 122.820 0.190 0.000 1.986 296 A HA -0.195 4.116 4.320 -0.015 0.000 0.220 296 A C 1.967 179.719 177.584 0.279 0.000 1.171 296 A CA 1.327 53.499 52.037 0.226 0.000 0.640 296 A CB -0.228 18.886 19.000 0.190 0.000 0.811 296 A HN 0.668 nan 8.150 nan 0.000 0.451 297 R N -1.835 118.803 120.500 0.230 0.000 2.159 297 R HA -0.147 4.184 4.340 -0.015 0.000 0.237 297 R C 1.257 177.555 176.300 -0.003 0.000 1.131 297 R CA 1.550 57.706 56.100 0.093 0.000 0.982 297 R CB -0.382 29.916 30.300 -0.003 0.000 0.868 297 R HN 0.600 nan 8.270 nan 0.000 0.453 298 F N -1.282 118.653 119.950 -0.024 0.000 2.710 298 F HA 0.056 4.574 4.527 -0.016 0.000 0.298 298 F C 0.271 175.853 175.800 -0.364 0.000 1.137 298 F CA 0.211 58.076 58.000 -0.226 0.000 1.444 298 F CB 0.037 38.817 39.000 -0.366 0.000 1.111 298 F HN -0.134 nan 8.300 nan 0.000 0.580 299 Y N -0.581 119.751 120.300 0.054 0.000 2.419 299 Y HA 0.537 5.079 4.550 -0.014 0.000 0.328 299 Y C 0.252 176.194 175.900 0.071 0.000 1.162 299 Y CA -1.930 56.197 58.100 0.046 0.000 1.174 299 Y CB 1.200 39.696 38.460 0.060 0.000 1.228 299 Y HN -0.279 nan 8.280 nan 0.000 0.473 300 V N -1.208 118.842 119.914 0.228 0.000 3.130 300 V HA 0.588 4.699 4.120 -0.015 0.000 0.310 300 V C -0.567 175.711 176.094 0.306 0.000 1.158 300 V CA -0.785 61.650 62.300 0.225 0.000 1.029 300 V CB 2.442 34.386 31.823 0.201 0.000 1.057 300 V HN 0.809 nan 8.190 nan 0.000 0.436 301 N N 1.433 120.310 118.700 0.295 0.000 2.545 301 N HA 0.147 4.878 4.740 -0.015 0.000 0.190 301 N C 0.157 175.815 175.510 0.247 0.000 1.043 301 N CA 1.099 54.312 53.050 0.272 0.000 0.879 301 N CB 0.244 38.825 38.487 0.157 0.000 1.210 301 N HN 0.972 nan 8.380 nan 0.000 0.437 302 N N -0.709 118.059 118.700 0.113 0.000 3.439 302 N HA 0.110 4.841 4.740 -0.015 0.000 0.313 302 N C 0.445 175.832 175.510 -0.205 0.000 1.598 302 N CA -0.515 52.384 53.050 -0.251 0.000 0.830 302 N CB 1.561 39.954 38.487 -0.156 0.000 1.849 302 N HN -0.232 nan 8.380 nan 0.000 0.598 303 R N -0.230 120.095 120.500 -0.292 0.000 2.127 303 R HA -0.076 4.255 4.340 -0.015 0.000 0.238 303 R C 1.833 178.131 176.300 -0.003 0.000 1.134 303 R CA 1.969 58.001 56.100 -0.113 0.000 0.975 303 R CB -0.543 29.701 30.300 -0.093 0.000 0.865 303 R HN 0.623 nan 8.270 nan 0.000 0.447 304 A N 0.890 123.707 122.820 -0.006 0.000 1.835 304 A HA -0.192 4.119 4.320 -0.015 0.000 0.215 304 A C 1.945 179.560 177.584 0.050 0.000 1.199 304 A CA 1.647 53.698 52.037 0.023 0.000 0.615 304 A CB -0.685 18.326 19.000 0.019 0.000 0.838 304 A HN 0.396 nan 8.150 nan 0.000 0.444 305 E N -0.470 119.773 120.200 0.072 0.000 2.097 305 E HA -0.186 4.155 4.350 -0.015 0.000 0.196 305 E C 1.898 178.558 176.600 0.099 0.000 1.000 305 E CA 1.038 57.494 56.400 0.094 0.000 0.804 305 E CB -0.202 29.577 29.700 0.132 0.000 0.740 305 E HN 0.467 nan 8.360 nan 0.000 0.454 306 L N 0.789 122.098 121.223 0.143 0.000 1.921 306 L HA -0.210 4.121 4.340 -0.015 0.000 0.219 306 L C 2.168 179.079 176.870 0.067 0.000 1.081 306 L CA 1.891 56.814 54.840 0.138 0.000 0.771 306 L CB -1.116 41.093 42.059 0.250 0.000 0.888 306 L HN 0.264 nan 8.230 nan 0.000 0.433 307 I N 0.539 121.145 120.570 0.061 0.000 2.182 307 I HA -0.403 3.758 4.170 -0.015 0.000 0.248 307 I C 2.301 178.433 176.117 0.025 0.000 1.073 307 I CA 1.959 63.279 61.300 0.034 0.000 1.335 307 I CB -0.550 37.470 38.000 0.033 0.000 1.031 307 I HN 0.500 nan 8.210 nan 0.000 0.420 308 D N 0.800 121.220 120.400 0.033 0.000 2.087 308 D HA -0.249 4.382 4.640 -0.015 0.000 0.192 308 D C 2.254 178.565 176.300 0.017 0.000 0.993 308 D CA 1.523 55.542 54.000 0.031 0.000 0.828 308 D CB -0.035 40.786 40.800 0.035 0.000 0.968 308 D HN -0.033 nan 8.370 nan 0.000 0.448 309 R N -0.114 120.391 120.500 0.007 0.000 2.091 309 R HA -0.050 4.281 4.340 -0.015 0.000 0.238 309 R C 2.232 178.502 176.300 -0.050 0.000 1.136 309 R CA 1.069 57.153 56.100 -0.026 0.000 0.959 309 R CB -0.751 29.526 30.300 -0.039 0.000 0.856 309 R HN 0.197 nan 8.270 nan 0.000 0.437 310 V N 1.350 121.238 119.914 -0.042 0.000 2.490 310 V HA -0.228 3.883 4.120 -0.015 0.000 0.250 310 V C 1.763 177.813 176.094 -0.073 0.000 1.061 310 V CA 1.899 64.161 62.300 -0.063 0.000 1.064 310 V CB -0.603 31.191 31.823 -0.049 0.000 0.670 310 V HN 0.372 nan 8.190 nan 0.000 0.461 311 N N 0.364 119.040 118.700 -0.041 0.000 2.171 311 N HA -0.138 4.593 4.740 -0.015 0.000 0.184 311 N C 1.832 177.340 175.510 -0.003 0.000 1.021 311 N CA 1.329 54.358 53.050 -0.035 0.000 0.854 311 N CB -0.231 38.297 38.487 0.068 0.000 0.994 311 N HN 0.597 nan 8.380 nan 0.000 0.426 312 E N 0.735 120.946 120.200 0.019 0.000 2.160 312 E HA -0.105 4.236 4.350 -0.015 0.000 0.195 312 E C 1.850 178.440 176.600 -0.017 0.000 0.991 312 E CA 0.619 57.034 56.400 0.024 0.000 0.810 312 E CB -0.068 29.630 29.700 -0.003 0.000 0.742 312 E HN 0.358 nan 8.360 nan 0.000 0.466 313 L N 0.414 121.598 121.223 -0.065 0.000 2.209 313 L HA -0.070 4.261 4.340 -0.015 0.000 0.207 313 L C 2.211 179.022 176.870 -0.098 0.000 1.094 313 L CA 0.802 55.589 54.840 -0.090 0.000 0.790 313 L CB -0.164 41.825 42.059 -0.117 0.000 0.932 313 L HN -0.000 nan 8.230 nan 0.000 0.447 314 K N -0.874 119.437 120.400 -0.148 0.000 2.116 314 K HA -0.042 4.269 4.320 -0.015 0.000 0.203 314 K C 1.584 178.049 176.600 -0.226 0.000 1.052 314 K CA 0.723 56.875 56.287 -0.224 0.000 0.952 314 K CB 0.023 32.315 32.500 -0.347 0.000 0.729 314 K HN 0.308 nan 8.250 nan 0.000 0.446 315 H N -0.675 118.377 119.070 -0.029 0.000 2.533 315 H HA 0.161 4.708 4.556 -0.014 0.000 0.271 315 H C -0.076 175.237 175.328 -0.025 0.000 1.000 315 H CA 0.347 56.381 56.048 -0.024 0.000 1.149 315 H CB 0.615 30.366 29.762 -0.020 0.000 1.375 315 H HN -0.076 nan 8.280 nan 0.000 0.582 316 S N 0.659 116.387 115.700 0.047 0.000 2.413 316 S HA 0.034 4.495 4.470 -0.015 0.000 0.170 316 S C 0.479 175.071 174.600 -0.013 0.000 1.294 316 S CA -0.694 57.517 58.200 0.019 0.000 1.201 316 S CB 0.279 63.488 63.200 0.015 0.000 1.328 316 S HN 0.264 nan 8.310 nan 0.000 0.418 317 D N 2.311 122.704 120.400 -0.013 0.000 2.354 317 D HA -0.097 4.534 4.640 -0.015 0.000 0.216 317 D C 1.448 177.735 176.300 -0.022 0.000 0.970 317 D CA 1.544 55.530 54.000 -0.024 0.000 0.905 317 D CB 0.325 41.114 40.800 -0.017 0.000 0.903 317 D HN 0.411 nan 8.370 nan 0.000 0.508 318 V N 0.045 119.950 119.914 -0.015 0.000 2.446 318 V HA -0.079 4.032 4.120 -0.015 0.000 0.244 318 V C 2.311 178.392 176.094 -0.021 0.000 1.039 318 V CA 1.092 63.384 62.300 -0.013 0.000 1.045 318 V CB -0.441 31.379 31.823 -0.006 0.000 0.681 318 V HN 0.276 nan 8.190 nan 0.000 0.459 319 L N 0.537 121.743 121.223 -0.028 0.000 2.056 319 L HA -0.104 4.227 4.340 -0.015 0.000 0.207 319 L C 2.524 179.351 176.870 -0.071 0.000 1.078 319 L CA 1.988 56.802 54.840 -0.044 0.000 0.749 319 L CB -0.687 41.344 42.059 -0.047 0.000 0.901 319 L HN 0.169 nan 8.230 nan 0.000 0.433 320 R N -0.110 120.345 120.500 -0.075 0.000 2.103 320 R HA -0.237 4.094 4.340 -0.015 0.000 0.234 320 R C 2.345 178.595 176.300 -0.082 0.000 1.132 320 R CA 2.389 58.432 56.100 -0.096 0.000 0.925 320 R CB -0.240 30.012 30.300 -0.080 0.000 0.842 320 R HN 0.378 nan 8.270 nan 0.000 0.430 321 K N 0.198 120.566 120.400 -0.053 0.000 2.044 321 K HA -0.234 4.077 4.320 -0.015 0.000 0.210 321 K C 2.175 178.759 176.600 -0.028 0.000 1.049 321 K CA 1.873 58.138 56.287 -0.036 0.000 0.927 321 K CB -0.266 32.223 32.500 -0.018 0.000 0.713 321 K HN 0.352 nan 8.250 nan 0.000 0.443 322 E N 0.940 121.128 120.200 -0.019 0.000 2.058 322 E HA -0.228 4.113 4.350 -0.015 0.000 0.194 322 E C 2.036 178.653 176.600 0.029 0.000 0.997 322 E CA 1.496 57.898 56.400 0.004 0.000 0.801 322 E CB 0.004 29.706 29.700 0.004 0.000 0.746 322 E HN 0.310 nan 8.360 nan 0.000 0.450 323 M N 0.351 119.949 119.600 -0.003 0.000 2.156 323 M HA -0.129 4.342 4.480 -0.015 0.000 0.264 323 M C 2.462 178.851 176.300 0.148 0.000 1.067 323 M CA 0.707 56.051 55.300 0.073 0.000 1.131 323 M CB -0.178 32.219 32.600 -0.339 0.000 1.368 323 M HN 0.203 nan 8.290 nan 0.000 0.416 324 L N 0.126 121.323 121.223 -0.043 0.000 2.083 324 L HA -0.185 4.146 4.340 -0.015 0.000 0.209 324 L C 2.601 179.320 176.870 -0.252 0.000 1.083 324 L CA 2.329 57.064 54.840 -0.175 0.000 0.752 324 L CB -0.852 41.103 42.059 -0.173 0.000 0.899 324 L HN 0.399 nan 8.230 nan 0.000 0.433 325 S N -0.560 115.093 115.700 -0.079 0.000 2.423 325 S HA -0.133 4.328 4.470 -0.015 0.000 0.231 325 S C 2.018 176.629 174.600 0.018 0.000 1.014 325 S CA 0.833 59.027 58.200 -0.011 0.000 0.965 325 S CB -0.236 62.978 63.200 0.024 0.000 0.785 325 S HN 0.462 nan 8.310 nan 0.000 0.495 326 I N 2.199 122.797 120.570 0.047 0.000 2.202 326 I HA -0.218 3.943 4.170 -0.015 0.000 0.242 326 I C 2.956 179.041 176.117 -0.053 0.000 1.091 326 I CA 1.676 62.996 61.300 0.033 0.000 1.368 326 I CB -0.555 37.512 38.000 0.111 0.000 1.058 326 I HN 0.579 nan 8.210 nan 0.000 0.410 327 Q N 0.221 119.973 119.800 -0.079 0.000 2.170 327 Q HA -0.245 4.086 4.340 -0.015 0.000 0.203 327 Q C 1.945 177.979 176.000 0.057 0.000 0.976 327 Q CA 1.544 57.272 55.803 -0.125 0.000 0.858 327 Q CB -0.432 28.256 28.738 -0.083 0.000 0.907 327 Q HN 0.517 nan 8.270 nan 0.000 0.433 328 H N 0.763 119.850 119.070 0.028 0.000 2.428 328 H HA -0.039 4.507 4.556 -0.016 0.000 0.296 328 H C 1.336 176.682 175.328 0.030 0.000 1.062 328 H CA 1.444 57.518 56.048 0.043 0.000 1.350 328 H CB -0.290 29.500 29.762 0.046 0.000 1.403 328 H HN 0.545 nan 8.280 nan 0.000 0.533 329 D N 0.109 120.591 120.400 0.136 0.000 2.144 329 D HA -0.104 4.527 4.640 -0.015 0.000 0.200 329 D C 1.972 178.301 176.300 0.049 0.000 0.978 329 D CA 0.572 54.616 54.000 0.074 0.000 0.833 329 D CB 0.061 40.888 40.800 0.046 0.000 0.961 329 D HN 0.062 nan 8.370 nan 0.000 0.470 330 I N 0.737 121.328 120.570 0.034 0.000 2.179 330 I HA -0.177 3.984 4.170 -0.015 0.000 0.242 330 I C 2.563 178.729 176.117 0.081 0.000 1.088 330 I CA 0.836 62.152 61.300 0.028 0.000 1.357 330 I CB -1.352 36.628 38.000 -0.033 0.000 1.051 330 I HN 0.252 nan 8.210 nan 0.000 0.409 331 L N 0.685 121.981 121.223 0.122 0.000 2.046 331 L HA -0.242 4.089 4.340 -0.015 0.000 0.208 331 L C 2.243 179.092 176.870 -0.035 0.000 1.077 331 L CA 1.622 56.539 54.840 0.128 0.000 0.747 331 L CB -0.334 41.830 42.059 0.176 0.000 0.896 331 L HN 0.350 nan 8.230 nan 0.000 0.432 332 N N -0.606 118.097 118.700 0.006 0.000 2.166 332 N HA -0.214 4.517 4.740 -0.015 0.000 0.186 332 N C 1.610 177.100 175.510 -0.034 0.000 1.019 332 N CA 1.124 54.160 53.050 -0.023 0.000 0.856 332 N CB 0.076 38.575 38.487 0.019 0.000 0.993 332 N HN 0.323 nan 8.380 nan 0.000 0.426 333 K N -0.075 120.321 120.400 -0.006 0.000 2.217 333 K HA -0.001 4.310 4.320 -0.015 0.000 0.202 333 K C 1.788 178.380 176.600 -0.013 0.000 1.051 333 K CA 0.973 57.260 56.287 -0.001 0.000 0.952 333 K CB 0.087 32.597 32.500 0.017 0.000 0.736 333 K HN 0.159 nan 8.250 nan 0.000 0.453 334 T N 0.855 115.387 114.554 -0.038 0.000 2.812 334 T HA -0.046 4.295 4.350 -0.015 0.000 0.264 334 T C 1.774 176.399 174.700 -0.125 0.000 1.042 334 T CA 0.894 62.948 62.100 -0.078 0.000 1.140 334 T CB -0.028 68.751 68.868 -0.149 0.000 0.870 334 T HN 0.207 nan 8.240 nan 0.000 0.445 335 R N 1.133 121.489 120.500 -0.240 0.000 2.096 335 R HA 0.066 4.397 4.340 -0.015 0.000 0.235 335 R C 2.778 179.034 176.300 -0.073 0.000 1.127 335 R CA 1.182 57.134 56.100 -0.246 0.000 0.968 335 R CB -0.444 29.641 30.300 -0.359 0.000 0.861 335 R HN 0.341 nan 8.270 nan 0.000 0.440 336 A N 1.573 124.361 122.820 -0.053 0.000 1.972 336 A HA -0.147 4.164 4.320 -0.015 0.000 0.219 336 A C 1.466 179.049 177.584 -0.003 0.000 1.169 336 A CA 1.205 53.230 52.037 -0.020 0.000 0.635 336 A CB -0.128 18.866 19.000 -0.011 0.000 0.810 336 A HN 0.186 nan 8.150 nan 0.000 0.446 337 K N -0.102 120.301 120.400 0.006 0.000 2.627 337 K HA 0.072 4.383 4.320 -0.015 0.000 0.212 337 K C 1.348 177.949 176.600 0.002 0.000 1.041 337 K CA 0.076 56.374 56.287 0.019 0.000 1.205 337 K CB 0.122 32.644 32.500 0.035 0.000 0.936 337 K HN 0.515 nan 8.250 nan 0.000 0.489 338 K N 1.433 121.817 120.400 -0.028 0.000 2.113 338 K HA -0.224 4.087 4.320 -0.015 0.000 0.208 338 K C 1.896 178.472 176.600 -0.041 0.000 1.047 338 K CA 1.563 57.763 56.287 -0.144 0.000 0.928 338 K CB -0.052 32.425 32.500 -0.039 0.000 0.716 338 K HN 0.230 nan 8.250 nan 0.000 0.446 339 A N 1.179 124.005 122.820 0.010 0.000 1.930 339 A HA -0.167 4.144 4.320 -0.015 0.000 0.217 339 A C 1.814 179.431 177.584 0.055 0.000 1.175 339 A CA 1.587 53.645 52.037 0.034 0.000 0.627 339 A CB -0.394 18.619 19.000 0.023 0.000 0.815 339 A HN 0.489 nan 8.150 nan 0.000 0.443 340 E N -1.743 118.493 120.200 0.062 0.000 2.110 340 E HA -0.231 4.110 4.350 -0.015 0.000 0.193 340 E C 1.727 178.410 176.600 0.139 0.000 0.988 340 E CA 1.223 57.672 56.400 0.082 0.000 0.804 340 E CB -0.213 29.535 29.700 0.080 0.000 0.745 340 E HN 0.872 nan 8.360 nan 0.000 0.458 341 W N 2.010 123.261 121.300 -0.083 0.000 2.378 341 W HA -0.182 4.470 4.660 -0.014 0.000 0.313 341 W C 2.086 178.671 176.519 0.110 0.000 1.197 341 W CA 1.591 58.907 57.345 -0.048 0.000 1.304 341 W CB -0.094 29.110 29.460 -0.428 0.000 1.148 341 W HN -0.018 nan 8.180 nan 0.000 0.494 342 Q N -0.117 119.775 119.800 0.154 0.000 2.030 342 Q HA -0.253 4.078 4.340 -0.015 0.000 0.204 342 Q C 1.778 177.750 176.000 -0.047 0.000 0.986 342 Q CA 1.980 57.787 55.803 0.007 0.000 0.843 342 Q CB -0.680 28.104 28.738 0.077 0.000 0.904 342 Q HN 0.251 nan 8.270 nan 0.000 0.420 343 D N 0.392 120.785 120.400 -0.011 0.000 2.178 343 D HA -0.127 4.504 4.640 -0.015 0.000 0.201 343 D C 1.730 177.983 176.300 -0.079 0.000 0.980 343 D CA 1.273 55.248 54.000 -0.041 0.000 0.842 343 D CB -0.169 40.625 40.800 -0.011 0.000 0.948 343 D HN 0.291 nan 8.370 nan 0.000 0.472 344 A N 0.284 123.086 122.820 -0.031 0.000 1.969 344 A HA -0.135 4.176 4.320 -0.015 0.000 0.218 344 A C 1.997 179.398 177.584 -0.305 0.000 1.169 344 A CA 0.670 52.697 52.037 -0.017 0.000 0.635 344 A CB -0.751 18.378 19.000 0.215 0.000 0.810 344 A HN 0.210 nan 8.150 nan 0.000 0.445 345 F N 0.892 120.413 119.950 -0.715 0.000 2.113 345 F HA -0.066 4.453 4.527 -0.014 0.000 0.297 345 F C 2.087 177.472 175.800 -0.692 0.000 1.103 345 F CA 1.850 59.109 58.000 -1.235 0.000 1.248 345 F CB -0.229 38.042 39.000 -1.215 0.000 0.999 345 F HN 0.120 nan 8.300 nan 0.000 0.475 346 K N 0.256 120.367 120.400 -0.481 0.000 2.032 346 K HA -0.242 4.069 4.320 -0.015 0.000 0.209 346 K C 2.182 178.524 176.600 -0.430 0.000 1.048 346 K CA 1.763 57.787 56.287 -0.439 0.000 0.927 346 K CB -0.383 31.988 32.500 -0.215 0.000 0.712 346 K HN 0.204 nan 8.250 nan 0.000 0.441 347 K N 0.867 121.076 120.400 -0.319 0.000 2.280 347 K HA -0.108 4.203 4.320 -0.015 0.000 0.202 347 K C 1.980 178.410 176.600 -0.283 0.000 1.047 347 K CA 0.991 57.137 56.287 -0.234 0.000 0.942 347 K CB -0.008 32.407 32.500 -0.141 0.000 0.739 347 K HN 0.156 nan 8.250 nan 0.000 0.457 348 A N 1.651 124.198 122.820 -0.455 0.000 1.897 348 A HA -0.057 4.254 4.320 -0.015 0.000 0.215 348 A C 1.768 179.070 177.584 -0.470 0.000 1.181 348 A CA 1.179 52.947 52.037 -0.448 0.000 0.620 348 A CB -0.437 18.157 19.000 -0.675 0.000 0.821 348 A HN 0.514 nan 8.150 nan 0.000 0.443 349 I N -4.233 115.867 120.570 -0.782 0.000 3.862 349 I HA 0.209 4.370 4.170 -0.015 0.000 0.328 349 I C -1.008 174.727 176.117 -0.636 0.000 1.474 349 I CA -0.340 60.319 61.300 -1.069 0.000 1.215 349 I CB -0.448 36.830 38.000 -1.204 0.000 1.183 349 I HN 0.017 nan 8.210 nan 0.000 0.413 350 D N 2.198 122.417 120.400 -0.302 0.000 2.740 350 D HA -0.163 4.468 4.640 -0.015 0.000 0.231 350 D C -0.164 176.045 176.300 -0.151 0.000 1.194 350 D CA 0.869 54.786 54.000 -0.137 0.000 0.673 350 D CB -0.698 40.112 40.800 0.016 0.000 0.995 350 D HN 0.517 nan 8.370 nan 0.000 0.411 351 L N 0.000 121.105 121.223 -0.196 0.000 2.949 351 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 351 L CA 0.000 54.749 54.840 -0.152 0.000 0.813 351 L CB 0.000 41.947 42.059 -0.187 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502