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 2c43_1_A DATA FIRST_RESID 18 DATA SEQUENCE LYFQGHMEGV RWAFSCGTWL PSRAEWLLAV RSIQPEEKER IGQFVFARDA DATA SEQUENCE KAAMAGRLMI RKLVAEKLNI PWNHIRLQRT AKGKPVLAKD XXNPYPNFNF DATA SEQUENCE NISHQGDYAV LAAEPELQVG IDIMKTSFPG RGSIPEFFHI MKRKFTNKEW DATA SEQUENCE ETIRSFKDEW TQLDMFYRNW ALKESFIKAI GVGLGFELQR LEFDLSPLNL DATA SEQUENCE DIGQVYKETR LFLDGEEEKE WAFEESKIDE HHFVAVALRK XXXXXXXXXX DATA SEQUENCE XXXXXXPTQR QFTILNFNDL MSSAVPMTPE DPSFWDCFCF TEEIPIRN 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.539 176.870 -0.551 0.000 1.165 18 L CA 0.000 54.668 54.840 -0.286 0.000 0.813 18 L CB 0.000 41.901 42.059 -0.264 0.000 0.961 19 Y N -1.147 119.214 120.300 0.102 0.000 2.485 19 Y HA 0.711 5.271 4.550 0.016 0.000 0.345 19 Y C -0.284 175.726 175.900 0.184 0.000 0.998 19 Y CA -1.054 57.113 58.100 0.112 0.000 1.059 19 Y CB 1.335 39.832 38.460 0.062 0.000 1.234 19 Y HN 0.118 nan 8.280 nan 0.000 0.461 20 F N 4.429 124.462 119.950 0.139 0.000 2.600 20 F HA 0.294 4.832 4.527 0.017 0.000 0.345 20 F C -0.134 175.690 175.800 0.041 0.000 1.271 20 F CA -0.417 57.625 58.000 0.070 0.000 1.138 20 F CB -0.625 38.403 39.000 0.047 0.000 1.449 20 F HN 0.557 nan 8.300 nan 0.000 0.645 21 Q N 3.410 123.215 119.800 0.008 0.000 2.479 21 Q HA 0.553 4.903 4.340 0.017 0.000 0.276 21 Q C -0.978 174.869 176.000 -0.256 0.000 0.989 21 Q CA -0.888 54.813 55.803 -0.170 0.000 0.864 21 Q CB 1.724 30.380 28.738 -0.136 0.000 1.444 21 Q HN 0.614 nan 8.270 nan 0.000 0.388 22 G N 1.498 110.141 108.800 -0.261 0.000 2.476 22 G HA2 0.456 4.426 3.960 0.017 0.000 0.286 22 G HA3 0.456 4.426 3.960 0.017 0.000 0.286 22 G C -0.986 173.706 174.900 -0.345 0.000 1.177 22 G CA -0.164 44.822 45.100 -0.191 0.000 0.870 22 G HN 0.594 nan 8.290 nan 0.000 0.528 23 H N 1.030 120.168 119.070 0.114 0.000 2.589 23 H HA 0.212 4.778 4.556 0.016 0.000 0.335 23 H C 0.039 175.443 175.328 0.127 0.000 1.019 23 H CA -0.535 55.626 56.048 0.188 0.000 1.213 23 H CB 1.700 31.557 29.762 0.159 0.000 1.472 23 H HN 0.460 nan 8.280 nan 0.000 0.508 24 M N 3.009 122.728 119.600 0.199 0.000 2.251 24 M HA 0.024 4.514 4.480 0.017 0.000 0.343 24 M C -0.224 176.037 176.300 -0.064 0.000 1.245 24 M CA 0.779 56.048 55.300 -0.051 0.000 1.061 24 M CB 0.422 32.798 32.600 -0.374 0.000 1.723 24 M HN 0.616 nan 8.290 nan 0.000 0.449 25 E N 2.435 122.597 120.200 -0.063 0.000 2.285 25 E HA 0.517 4.877 4.350 0.017 0.000 0.254 25 E C -0.005 176.510 176.600 -0.142 0.000 1.011 25 E CA -0.941 55.412 56.400 -0.078 0.000 0.873 25 E CB 0.892 30.564 29.700 -0.046 0.000 1.229 25 E HN 0.858 nan 8.360 nan 0.000 0.422 26 G N 0.019 108.730 108.800 -0.148 0.000 2.432 26 G HA2 0.289 4.259 3.960 0.017 0.000 0.239 26 G HA3 0.289 4.259 3.960 0.017 0.000 0.239 26 G C -0.505 174.242 174.900 -0.255 0.000 1.291 26 G CA -0.304 44.677 45.100 -0.198 0.000 0.863 26 G HN 0.137 nan 8.290 nan 0.000 0.560 27 V N 4.163 123.861 119.914 -0.361 0.000 2.459 27 V HA 0.542 4.672 4.120 0.017 0.000 0.295 27 V C -0.298 175.449 176.094 -0.579 0.000 1.029 27 V CA -0.886 61.077 62.300 -0.563 0.000 0.874 27 V CB 1.665 32.961 31.823 -0.877 0.000 0.985 27 V HN 0.694 nan 8.190 nan 0.000 0.438 28 R N 4.118 124.271 120.500 -0.579 0.000 2.412 28 R HA 0.385 4.735 4.340 0.017 0.000 0.304 28 R C -1.741 174.436 176.300 -0.206 0.000 1.066 28 R CA -0.358 55.319 56.100 -0.705 0.000 0.923 28 R CB 1.523 31.118 30.300 -1.175 0.000 1.156 28 R HN 0.579 nan 8.270 nan 0.000 0.513 29 W N 1.049 122.375 121.300 0.043 0.000 2.736 29 W HA 0.740 5.415 4.660 0.026 0.000 0.335 29 W C -0.209 176.547 176.519 0.395 0.000 1.059 29 W CA -1.209 56.260 57.345 0.207 0.000 1.226 29 W CB 2.078 31.612 29.460 0.124 0.000 1.416 29 W HN 0.528 nan 8.180 nan 0.000 0.505 30 A N 2.583 125.734 122.820 0.551 0.000 2.430 30 A HA 0.901 5.231 4.320 0.017 0.000 0.300 30 A C -2.252 175.583 177.584 0.419 0.000 1.124 30 A CA -0.615 51.666 52.037 0.407 0.000 0.766 30 A CB 2.146 21.266 19.000 0.200 0.000 1.328 30 A HN 0.480 nan 8.150 nan 0.000 0.424 31 F N 0.896 120.993 119.950 0.246 0.000 2.573 31 F HA 0.540 5.075 4.527 0.014 0.000 0.316 31 F C 0.088 175.989 175.800 0.167 0.000 1.148 31 F CA -0.322 57.769 58.000 0.151 0.000 0.940 31 F CB 2.255 41.286 39.000 0.052 0.000 1.214 31 F HN 0.428 nan 8.300 nan 0.000 0.448 32 S N 5.352 120.668 115.700 -0.639 0.000 3.530 32 S HA 0.143 4.623 4.470 0.017 0.000 0.279 32 S C 1.361 175.437 174.600 -0.874 0.000 1.280 32 S CA -0.124 57.629 58.200 -0.746 0.000 0.946 32 S CB -0.960 61.894 63.200 -0.577 0.000 1.501 32 S HN 0.836 nan 8.310 nan 0.000 0.498 33 C N 2.414 121.423 119.300 -0.485 0.000 2.432 33 C HA 0.158 4.628 4.460 0.017 0.000 0.282 33 C C 2.529 177.518 174.990 -0.000 0.000 1.388 33 C CA 0.389 59.409 59.018 0.003 0.000 1.777 33 C CB -1.719 26.204 27.740 0.305 0.000 1.882 33 C HN 0.760 nan 8.230 nan 0.000 0.520 34 G N 1.089 109.783 108.800 -0.177 0.000 2.484 34 G HA2 0.040 4.010 3.960 0.017 0.000 0.218 34 G HA3 0.040 4.010 3.960 0.017 0.000 0.218 34 G C 1.601 176.432 174.900 -0.116 0.000 1.130 34 G CA 1.529 46.544 45.100 -0.141 0.000 0.784 34 G HN 0.691 nan 8.290 nan 0.000 0.543 35 T N -4.511 109.959 114.554 -0.140 0.000 3.044 35 T HA 0.126 4.486 4.350 0.017 0.000 0.260 35 T C 0.311 175.022 174.700 0.019 0.000 1.019 35 T CA -0.760 61.291 62.100 -0.081 0.000 0.921 35 T CB 0.023 68.821 68.868 -0.118 0.000 1.053 35 T HN 0.136 nan 8.240 nan 0.000 0.533 36 W N 2.904 124.103 121.300 -0.168 0.000 2.356 36 W HA 0.571 5.238 4.660 0.013 0.000 0.311 36 W C -1.101 175.395 176.519 -0.038 0.000 1.328 36 W CA -2.237 55.064 57.345 -0.072 0.000 1.251 36 W CB 0.104 29.586 29.460 0.036 0.000 1.280 36 W HN 0.164 nan 8.180 nan 0.000 0.524 37 L N 10.563 131.733 121.223 -0.088 0.000 2.457 37 L HA 0.280 4.630 4.340 0.017 0.000 0.252 37 L C -1.799 174.906 176.870 -0.276 0.000 1.132 37 L CA -1.822 52.872 54.840 -0.244 0.000 0.938 37 L CB 0.682 42.682 42.059 -0.099 0.000 1.246 37 L HN 0.280 nan 8.230 nan 0.000 0.476 38 P HA 0.192 nan 4.420 nan 0.000 0.275 38 P C 0.123 177.350 177.300 -0.122 0.000 1.228 38 P CA -0.196 62.689 63.100 -0.359 0.000 0.786 38 P CB 1.326 32.657 31.700 -0.615 0.000 0.927 39 S N 1.615 117.288 115.700 -0.045 0.000 2.617 39 S HA 0.112 4.592 4.470 0.017 0.000 0.255 39 S C 1.410 175.955 174.600 -0.092 0.000 1.318 39 S CA -0.440 57.731 58.200 -0.048 0.000 0.978 39 S CB 0.762 63.935 63.200 -0.045 0.000 0.961 39 S HN 0.597 nan 8.310 nan 0.000 0.582 40 R N 0.207 120.479 120.500 -0.380 0.000 2.075 40 R HA -0.064 4.286 4.340 0.017 0.000 0.232 40 R C 2.316 178.463 176.300 -0.254 0.000 1.126 40 R CA 1.360 57.004 56.100 -0.759 0.000 0.963 40 R CB -1.127 28.262 30.300 -1.517 0.000 0.858 40 R HN 0.805 nan 8.270 nan 0.000 0.435 41 A N 1.028 123.741 122.820 -0.180 0.000 1.933 41 A HA -0.172 4.158 4.320 0.017 0.000 0.218 41 A C 1.903 179.512 177.584 0.043 0.000 1.175 41 A CA 1.604 53.605 52.037 -0.059 0.000 0.628 41 A CB -0.380 18.592 19.000 -0.047 0.000 0.814 41 A HN 0.541 nan 8.150 nan 0.000 0.444 42 E N -1.293 118.956 120.200 0.081 0.000 2.072 42 E HA -0.177 4.183 4.350 0.017 0.000 0.191 42 E C 1.869 178.613 176.600 0.239 0.000 0.985 42 E CA 0.885 57.397 56.400 0.186 0.000 0.801 42 E CB -0.287 29.479 29.700 0.110 0.000 0.750 42 E HN 0.861 nan 8.360 nan 0.000 0.452 43 W N 1.611 122.926 121.300 0.026 0.000 2.335 43 W HA -0.216 4.452 4.660 0.013 0.000 0.311 43 W C 1.620 178.253 176.519 0.191 0.000 1.213 43 W CA 1.214 58.627 57.345 0.114 0.000 1.274 43 W CB -0.178 29.383 29.460 0.167 0.000 1.148 43 W HN 0.073 nan 8.180 nan 0.000 0.498 44 L N 0.354 121.628 121.223 0.086 0.000 2.141 44 L HA -0.242 4.108 4.340 0.017 0.000 0.209 44 L C 2.557 179.387 176.870 -0.067 0.000 1.094 44 L CA 0.490 55.313 54.840 -0.029 0.000 0.763 44 L CB -1.049 41.047 42.059 0.062 0.000 0.908 44 L HN 0.049 nan 8.230 nan 0.000 0.437 45 L N 0.426 121.655 121.223 0.010 0.000 2.046 45 L HA -0.145 4.205 4.340 0.017 0.000 0.208 45 L C 2.662 179.533 176.870 0.001 0.000 1.077 45 L CA 2.042 56.890 54.840 0.014 0.000 0.747 45 L CB -0.769 41.335 42.059 0.076 0.000 0.896 45 L HN 0.145 nan 8.230 nan 0.000 0.432 46 A N -1.232 121.626 122.820 0.064 0.000 1.902 46 A HA -0.154 4.176 4.320 0.017 0.000 0.217 46 A C 2.269 179.784 177.584 -0.116 0.000 1.181 46 A CA 1.959 54.033 52.037 0.062 0.000 0.623 46 A CB -1.114 18.036 19.000 0.250 0.000 0.818 46 A HN 0.290 nan 8.150 nan 0.000 0.443 47 V N 0.158 119.873 119.914 -0.332 0.000 2.324 47 V HA -0.312 3.818 4.120 0.017 0.000 0.250 47 V C 2.572 178.524 176.094 -0.237 0.000 1.060 47 V CA 2.361 64.424 62.300 -0.394 0.000 1.042 47 V CB -0.875 30.607 31.823 -0.569 0.000 0.650 47 V HN 0.540 nan 8.190 nan 0.000 0.450 48 R N -0.140 120.264 120.500 -0.160 0.000 2.189 48 R HA -0.052 4.298 4.340 0.017 0.000 0.223 48 R C 2.067 178.354 176.300 -0.022 0.000 1.092 48 R CA 1.279 57.324 56.100 -0.093 0.000 0.989 48 R CB -0.258 29.999 30.300 -0.071 0.000 0.876 48 R HN 0.419 nan 8.270 nan 0.000 0.457 49 S N 0.530 116.242 115.700 0.019 0.000 2.605 49 S HA 0.157 4.637 4.470 0.017 0.000 0.217 49 S C 0.694 175.498 174.600 0.341 0.000 0.958 49 S CA -0.156 58.144 58.200 0.166 0.000 0.919 49 S CB -0.053 63.192 63.200 0.076 0.000 0.780 49 S HN 0.278 nan 8.310 nan 0.000 0.507 50 I N -1.705 118.950 120.570 0.142 0.000 3.170 50 I HA 0.534 4.714 4.170 0.017 0.000 0.312 50 I C -0.498 175.640 176.117 0.036 0.000 1.085 50 I CA -1.390 59.962 61.300 0.087 0.000 0.999 50 I CB 0.994 39.029 38.000 0.059 0.000 1.233 50 I HN -0.238 nan 8.210 nan 0.000 0.467 51 Q N 1.699 121.509 119.800 0.016 0.000 2.392 51 Q HA 0.195 4.545 4.340 0.017 0.000 0.262 51 Q C -1.817 174.194 176.000 0.019 0.000 1.003 51 Q CA -1.197 54.615 55.803 0.015 0.000 0.888 51 Q CB 0.821 29.567 28.738 0.014 0.000 1.260 51 Q HN 0.453 nan 8.270 nan 0.000 0.435 52 P HA -0.257 nan 4.420 nan 0.000 0.215 52 P C 0.946 178.270 177.300 0.040 0.000 1.153 52 P CA 1.356 64.466 63.100 0.016 0.000 0.853 52 P CB 0.147 31.859 31.700 0.020 0.000 0.788 53 E N 0.103 120.332 120.200 0.047 0.000 2.208 53 E HA -0.193 4.167 4.350 0.017 0.000 0.193 53 E C 1.476 178.124 176.600 0.080 0.000 0.988 53 E CA 1.266 57.703 56.400 0.061 0.000 0.828 53 E CB -0.861 28.871 29.700 0.053 0.000 0.763 53 E HN 0.235 nan 8.360 nan 0.000 0.478 54 E N 1.400 121.648 120.200 0.080 0.000 2.152 54 E HA -0.101 4.259 4.350 0.017 0.000 0.192 54 E C 1.969 178.653 176.600 0.140 0.000 0.983 54 E CA 0.859 57.326 56.400 0.112 0.000 0.818 54 E CB -0.175 29.586 29.700 0.101 0.000 0.758 54 E HN 0.424 nan 8.360 nan 0.000 0.467 55 K N 1.412 121.866 120.400 0.091 0.000 2.025 55 K HA -0.195 4.135 4.320 0.017 0.000 0.207 55 K C 2.096 178.847 176.600 0.253 0.000 1.049 55 K CA 1.570 57.897 56.287 0.066 0.000 0.933 55 K CB -0.019 32.409 32.500 -0.120 0.000 0.714 55 K HN 0.001 nan 8.250 nan 0.000 0.438 56 E N 0.787 121.108 120.200 0.202 0.000 2.058 56 E HA -0.270 4.090 4.350 0.017 0.000 0.194 56 E C 2.233 178.953 176.600 0.200 0.000 0.997 56 E CA 1.379 57.919 56.400 0.233 0.000 0.801 56 E CB -0.084 29.695 29.700 0.132 0.000 0.746 56 E HN 0.278 nan 8.360 nan 0.000 0.450 57 R N 0.319 120.905 120.500 0.144 0.000 2.081 57 R HA -0.137 4.213 4.340 0.017 0.000 0.235 57 R C 2.390 178.715 176.300 0.041 0.000 1.131 57 R CA 1.705 57.837 56.100 0.052 0.000 0.960 57 R CB -0.295 30.047 30.300 0.070 0.000 0.856 57 R HN 0.299 nan 8.270 nan 0.000 0.436 58 I N 0.147 120.903 120.570 0.309 0.000 2.394 58 I HA -0.128 4.052 4.170 0.017 0.000 0.251 58 I C 2.255 178.779 176.117 0.678 0.000 1.136 58 I CA 1.276 62.936 61.300 0.600 0.000 1.425 58 I CB -0.359 38.023 38.000 0.636 0.000 1.079 58 I HN 0.400 nan 8.210 nan 0.000 0.425 59 G N -0.246 108.899 108.800 0.575 0.000 2.559 59 G HA2 -0.171 3.799 3.960 0.017 0.000 0.216 59 G HA3 -0.171 3.799 3.960 0.017 0.000 0.216 59 G C 1.445 176.331 174.900 -0.023 0.000 1.126 59 G CA 0.182 45.336 45.100 0.090 0.000 0.778 59 G HN 0.437 nan 8.290 nan 0.000 0.543 60 Q N -0.839 118.991 119.800 0.049 0.000 2.356 60 Q HA 0.198 4.548 4.340 0.017 0.000 0.205 60 Q C -0.204 175.795 176.000 -0.000 0.000 0.901 60 Q CA -0.472 55.307 55.803 -0.040 0.000 0.938 60 Q CB 0.426 29.110 28.738 -0.091 0.000 1.081 60 Q HN 0.414 nan 8.270 nan 0.000 0.517 61 F N 0.089 120.174 119.950 0.226 0.000 2.518 61 F HA -0.084 4.454 4.527 0.019 0.000 0.359 61 F C 1.504 177.431 175.800 0.212 0.000 1.118 61 F CA -0.001 58.129 58.000 0.216 0.000 1.287 61 F CB 0.690 39.816 39.000 0.210 0.000 1.132 61 F HN -0.256 nan 8.300 nan 0.000 0.587 62 V N 2.083 122.191 119.914 0.324 0.000 2.446 62 V HA -0.134 3.996 4.120 0.017 0.000 0.244 62 V C 0.380 176.405 176.094 -0.116 0.000 1.039 62 V CA 1.027 63.347 62.300 0.034 0.000 1.045 62 V CB -0.444 31.334 31.823 -0.074 0.000 0.681 62 V HN 0.377 nan 8.190 nan 0.000 0.459 63 F N -0.672 119.332 119.950 0.091 0.000 2.421 63 F HA 0.605 5.141 4.527 0.016 0.000 0.337 63 F C 1.192 176.800 175.800 -0.321 0.000 1.105 63 F CA -0.071 57.864 58.000 -0.109 0.000 1.049 63 F CB 1.395 40.333 39.000 -0.103 0.000 1.139 63 F HN -0.060 nan 8.300 nan 0.000 0.479 64 A N 3.912 126.502 122.820 -0.383 0.000 1.948 64 A HA -0.221 4.109 4.320 0.017 0.000 0.220 64 A C 2.311 179.616 177.584 -0.464 0.000 1.177 64 A CA 2.061 53.668 52.037 -0.716 0.000 0.636 64 A CB -0.725 17.755 19.000 -0.867 0.000 0.815 64 A HN 0.875 nan 8.150 nan 0.000 0.449 65 R N -0.881 119.483 120.500 -0.225 0.000 2.148 65 R HA -0.101 4.249 4.340 0.017 0.000 0.227 65 R C 0.857 177.020 176.300 -0.229 0.000 1.103 65 R CA 1.590 57.586 56.100 -0.174 0.000 0.983 65 R CB -0.558 29.678 30.300 -0.106 0.000 0.874 65 R HN 0.326 nan 8.270 nan 0.000 0.451 66 D N 1.366 121.583 120.400 -0.306 0.000 2.162 66 D HA 0.017 4.667 4.640 0.017 0.000 0.203 66 D C 1.968 177.782 176.300 -0.811 0.000 0.967 66 D CA 1.451 55.113 54.000 -0.564 0.000 0.840 66 D CB -0.056 40.375 40.800 -0.615 0.000 0.972 66 D HN 0.391 nan 8.370 nan 0.000 0.482 67 A N 1.256 123.723 122.820 -0.589 0.000 1.898 67 A HA -0.170 4.160 4.320 0.017 0.000 0.216 67 A C 2.067 179.657 177.584 0.010 0.000 1.181 67 A CA 1.245 53.121 52.037 -0.267 0.000 0.620 67 A CB -0.298 18.362 19.000 -0.567 0.000 0.819 67 A HN 0.098 nan 8.150 nan 0.000 0.442 68 K N -0.226 120.108 120.400 -0.110 0.000 2.097 68 K HA -0.039 4.291 4.320 0.017 0.000 0.206 68 K C 2.265 179.035 176.600 0.283 0.000 1.049 68 K CA 1.084 57.506 56.287 0.225 0.000 0.933 68 K CB -0.288 32.258 32.500 0.078 0.000 0.717 68 K HN 0.442 nan 8.250 nan 0.000 0.442 69 A N 1.364 124.172 122.820 -0.022 0.000 1.898 69 A HA -0.075 4.255 4.320 0.017 0.000 0.216 69 A C 2.342 179.736 177.584 -0.316 0.000 1.181 69 A CA 1.763 53.702 52.037 -0.165 0.000 0.620 69 A CB -0.609 18.160 19.000 -0.385 0.000 0.819 69 A HN 0.321 nan 8.150 nan 0.000 0.442 70 A N -1.078 121.539 122.820 -0.339 0.000 1.897 70 A HA -0.011 4.319 4.320 0.017 0.000 0.215 70 A C 2.150 179.829 177.584 0.158 0.000 1.181 70 A CA 2.076 54.070 52.037 -0.071 0.000 0.620 70 A CB -0.505 18.573 19.000 0.129 0.000 0.821 70 A HN 0.532 nan 8.150 nan 0.000 0.443 71 M N 0.710 120.449 119.600 0.233 0.000 2.073 71 M HA -0.131 4.359 4.480 0.017 0.000 0.258 71 M C 2.174 178.580 176.300 0.176 0.000 1.070 71 M CA 2.004 57.464 55.300 0.267 0.000 1.103 71 M CB -0.871 32.007 32.600 0.464 0.000 1.321 71 M HN 0.383 nan 8.290 nan 0.000 0.405 72 A N -0.435 122.483 122.820 0.164 0.000 1.892 72 A HA -0.089 4.241 4.320 0.017 0.000 0.218 72 A C 2.409 180.019 177.584 0.043 0.000 1.188 72 A CA 2.216 54.233 52.037 -0.034 0.000 0.631 72 A CB -1.949 17.115 19.000 0.107 0.000 0.822 72 A HN 0.673 nan 8.150 nan 0.000 0.447 73 G N -0.632 108.266 108.800 0.162 0.000 2.446 73 G HA2 -0.263 3.707 3.960 0.017 0.000 0.217 73 G HA3 -0.263 3.707 3.960 0.017 0.000 0.217 73 G C 1.635 176.620 174.900 0.141 0.000 1.168 73 G CA 0.971 46.201 45.100 0.218 0.000 0.771 73 G HN 0.428 nan 8.290 nan 0.000 0.551 74 R N 0.282 120.859 120.500 0.129 0.000 2.091 74 R HA 0.041 4.391 4.340 0.017 0.000 0.238 74 R C 2.624 178.927 176.300 0.005 0.000 1.136 74 R CA 0.682 56.823 56.100 0.069 0.000 0.959 74 R CB -1.182 29.172 30.300 0.090 0.000 0.856 74 R HN 0.425 nan 8.270 nan 0.000 0.437 75 L N -0.142 121.103 121.223 0.037 0.000 2.156 75 L HA -0.021 4.329 4.340 0.017 0.000 0.208 75 L C 2.474 179.361 176.870 0.028 0.000 1.095 75 L CA 0.823 55.704 54.840 0.067 0.000 0.770 75 L CB -0.312 41.765 42.059 0.030 0.000 0.914 75 L HN 0.137 nan 8.230 nan 0.000 0.439 76 M N -0.502 119.110 119.600 0.019 0.000 2.132 76 M HA -0.175 4.315 4.480 0.017 0.000 0.263 76 M C 2.243 178.606 176.300 0.104 0.000 1.065 76 M CA 1.791 57.160 55.300 0.116 0.000 1.122 76 M CB -0.230 32.486 32.600 0.194 0.000 1.365 76 M HN 0.159 nan 8.290 nan 0.000 0.411 77 I N -0.301 120.239 120.570 -0.049 0.000 2.226 77 I HA -0.281 3.899 4.170 0.017 0.000 0.245 77 I C 2.469 178.401 176.117 -0.307 0.000 1.100 77 I CA 1.322 62.453 61.300 -0.280 0.000 1.374 77 I CB -0.421 37.341 38.000 -0.397 0.000 1.057 77 I HN 0.253 nan 8.210 nan 0.000 0.413 78 R N 0.755 121.043 120.500 -0.353 0.000 2.092 78 R HA -0.169 4.181 4.340 0.017 0.000 0.231 78 R C 2.323 178.394 176.300 -0.381 0.000 1.119 78 R CA 1.126 56.831 56.100 -0.658 0.000 0.970 78 R CB -0.312 29.116 30.300 -1.454 0.000 0.864 78 R HN 0.337 nan 8.270 nan 0.000 0.440 79 K N 1.189 121.575 120.400 -0.024 0.000 2.057 79 K HA -0.157 4.173 4.320 0.017 0.000 0.206 79 K C 2.116 178.868 176.600 0.253 0.000 1.050 79 K CA 1.000 57.421 56.287 0.225 0.000 0.935 79 K CB -0.103 32.496 32.500 0.166 0.000 0.715 79 K HN 0.030 nan 8.250 nan 0.000 0.439 80 L N 1.183 122.579 121.223 0.288 0.000 1.970 80 L HA -0.189 4.161 4.340 0.017 0.000 0.212 80 L C 2.081 179.002 176.870 0.086 0.000 1.071 80 L CA 1.635 56.592 54.840 0.195 0.000 0.751 80 L CB -0.544 41.504 42.059 -0.019 0.000 0.889 80 L HN 0.017 nan 8.230 nan 0.000 0.432 81 V N 0.207 120.112 119.914 -0.016 0.000 2.295 81 V HA -0.278 3.852 4.120 0.017 0.000 0.246 81 V C 2.835 178.900 176.094 -0.047 0.000 1.049 81 V CA 1.670 63.927 62.300 -0.071 0.000 1.024 81 V CB -1.472 30.270 31.823 -0.134 0.000 0.648 81 V HN 0.648 nan 8.190 nan 0.000 0.447 82 A N -0.317 122.494 122.820 -0.015 0.000 1.917 82 A HA -0.277 4.053 4.320 0.017 0.000 0.219 82 A C 2.173 179.799 177.584 0.069 0.000 1.182 82 A CA 2.261 54.332 52.037 0.058 0.000 0.633 82 A CB -0.415 18.699 19.000 0.189 0.000 0.819 82 A HN 0.665 nan 8.150 nan 0.000 0.448 83 E N -1.377 118.884 120.200 0.102 0.000 2.276 83 E HA -0.005 4.355 4.350 0.017 0.000 0.193 83 E C 1.520 178.172 176.600 0.086 0.000 0.983 83 E CA 0.410 56.873 56.400 0.106 0.000 0.861 83 E CB 0.138 29.934 29.700 0.159 0.000 0.817 83 E HN 0.328 nan 8.360 nan 0.000 0.485 84 K N 0.190 120.636 120.400 0.076 0.000 2.334 84 K HA 0.161 4.491 4.320 0.017 0.000 0.195 84 K C 1.626 178.243 176.600 0.029 0.000 1.045 84 K CA 0.388 56.707 56.287 0.053 0.000 1.004 84 K CB 0.684 33.215 32.500 0.050 0.000 0.837 84 K HN 0.142 nan 8.250 nan 0.000 0.510 85 L N 0.401 121.604 121.223 -0.032 0.000 2.766 85 L HA 0.160 4.510 4.340 0.017 0.000 0.242 85 L C 0.029 176.868 176.870 -0.052 0.000 1.136 85 L CA -0.203 54.594 54.840 -0.071 0.000 0.933 85 L CB -0.199 41.721 42.059 -0.232 0.000 1.241 85 L HN 0.143 nan 8.230 nan 0.000 0.522 86 N N 1.499 120.186 118.700 -0.022 0.000 2.735 86 N HA -0.221 4.529 4.740 0.017 0.000 0.248 86 N C -0.512 174.991 175.510 -0.011 0.000 1.083 86 N CA 0.486 53.529 53.050 -0.013 0.000 0.703 86 N CB -1.294 37.175 38.487 -0.030 0.000 1.005 86 N HN 0.352 nan 8.380 nan 0.000 0.550 87 I N 0.581 121.147 120.570 -0.008 0.000 2.331 87 I HA 0.309 4.489 4.170 0.017 0.000 0.292 87 I C -1.735 174.422 176.117 0.066 0.000 0.998 87 I CA -2.093 59.215 61.300 0.014 0.000 1.267 87 I CB 1.193 39.182 38.000 -0.018 0.000 1.386 87 I HN -0.008 nan 8.210 nan 0.000 0.476 88 P HA -0.161 nan 4.420 nan 0.000 0.261 88 P C 0.571 177.953 177.300 0.136 0.000 1.173 88 P CA 0.135 63.313 63.100 0.130 0.000 0.760 88 P CB 0.423 32.225 31.700 0.169 0.000 0.783 89 W N 5.444 126.709 121.300 -0.057 0.000 2.304 89 W HA -0.263 4.407 4.660 0.016 0.000 0.315 89 W C 1.240 177.708 176.519 -0.084 0.000 1.233 89 W CA 2.394 59.699 57.345 -0.065 0.000 1.261 89 W CB -0.675 28.739 29.460 -0.078 0.000 1.150 89 W HN 0.452 nan 8.180 nan 0.000 0.494 90 N N -0.558 118.234 118.700 0.153 0.000 2.550 90 N HA -0.184 4.566 4.740 0.017 0.000 0.186 90 N C 0.806 176.226 175.510 -0.151 0.000 1.110 90 N CA 1.193 54.228 53.050 -0.024 0.000 0.912 90 N CB -1.216 37.183 38.487 -0.147 0.000 0.968 90 N HN 0.427 nan 8.380 nan 0.000 0.448 91 H N -0.294 118.794 119.070 0.031 0.000 2.652 91 H HA 0.385 4.951 4.556 0.017 0.000 0.274 91 H C 0.154 175.459 175.328 -0.039 0.000 1.021 91 H CA -0.587 55.459 56.048 -0.003 0.000 1.187 91 H CB 0.625 30.387 29.762 -0.000 0.000 1.505 91 H HN 0.076 nan 8.280 nan 0.000 0.530 92 I N 2.020 122.593 120.570 0.005 0.000 2.471 92 I HA 0.058 4.238 4.170 0.017 0.000 0.286 92 I C 0.036 176.123 176.117 -0.050 0.000 1.079 92 I CA 0.327 61.585 61.300 -0.069 0.000 1.398 92 I CB 0.673 38.546 38.000 -0.213 0.000 1.403 92 I HN 0.079 nan 8.210 nan 0.000 0.530 93 R N 6.970 127.461 120.500 -0.014 0.000 2.287 93 R HA 0.506 4.856 4.340 0.017 0.000 0.316 93 R C -1.083 175.231 176.300 0.024 0.000 1.050 93 R CA -0.457 55.646 56.100 0.006 0.000 0.983 93 R CB 0.824 31.137 30.300 0.020 0.000 1.140 93 R HN 0.541 nan 8.270 nan 0.000 0.528 94 L N 2.710 123.946 121.223 0.021 0.000 2.334 94 L HA 0.378 4.728 4.340 0.017 0.000 0.277 94 L C 0.384 177.299 176.870 0.075 0.000 1.075 94 L CA -0.317 54.565 54.840 0.071 0.000 0.804 94 L CB 1.249 43.343 42.059 0.059 0.000 1.174 94 L HN 0.472 nan 8.230 nan 0.000 0.438 95 Q N 2.332 122.189 119.800 0.095 0.000 2.873 95 Q HA 0.668 5.018 4.340 0.017 0.000 0.297 95 Q C -1.133 174.914 176.000 0.078 0.000 1.064 95 Q CA -1.082 54.764 55.803 0.072 0.000 0.816 95 Q CB 2.616 31.387 28.738 0.055 0.000 1.481 95 Q HN 0.463 nan 8.270 nan 0.000 0.488 96 R N 0.202 120.736 120.500 0.057 0.000 2.621 96 R HA 0.368 4.718 4.340 0.017 0.000 0.284 96 R C -0.671 175.647 176.300 0.030 0.000 0.998 96 R CA -0.408 55.721 56.100 0.049 0.000 0.895 96 R CB 2.083 32.419 30.300 0.060 0.000 1.195 96 R HN 0.815 nan 8.270 nan 0.000 0.450 97 T N -0.883 113.680 114.554 0.015 0.000 2.667 97 T HA 0.114 4.474 4.350 0.017 0.000 0.305 97 T C 1.444 176.155 174.700 0.018 0.000 1.022 97 T CA 0.062 62.167 62.100 0.009 0.000 0.995 97 T CB 0.833 69.698 68.868 -0.006 0.000 1.026 97 T HN 0.656 nan 8.240 nan 0.000 0.527 98 A N 0.308 123.138 122.820 0.016 0.000 2.070 98 A HA -0.005 4.325 4.320 0.017 0.000 0.220 98 A C 2.067 179.665 177.584 0.024 0.000 1.159 98 A CA 1.008 53.057 52.037 0.020 0.000 0.656 98 A CB -0.621 18.390 19.000 0.018 0.000 0.800 98 A HN 0.838 nan 8.150 nan 0.000 0.453 99 K N -1.340 119.073 120.400 0.021 0.000 2.446 99 K HA 0.285 4.615 4.320 0.017 0.000 0.203 99 K C 0.914 177.533 176.600 0.031 0.000 1.027 99 K CA 0.417 56.720 56.287 0.025 0.000 1.166 99 K CB 0.109 32.622 32.500 0.021 0.000 0.869 99 K HN 0.586 nan 8.250 nan 0.000 0.504 100 G N 2.215 111.036 108.800 0.034 0.000 2.175 100 G HA2 -0.304 3.666 3.960 0.017 0.000 0.244 100 G HA3 -0.304 3.666 3.960 0.017 0.000 0.244 100 G C 0.008 174.936 174.900 0.046 0.000 0.982 100 G CA -0.122 45.007 45.100 0.048 0.000 0.641 100 G HN 0.311 nan 8.290 nan 0.000 0.527 101 K N 1.771 122.182 120.400 0.019 0.000 2.349 101 K HA 0.451 4.781 4.320 0.017 0.000 0.289 101 K C -2.261 174.334 176.600 -0.008 0.000 1.064 101 K CA -1.828 54.455 56.287 -0.007 0.000 0.947 101 K CB 0.697 33.166 32.500 -0.052 0.000 1.007 101 K HN 0.033 nan 8.250 nan 0.000 0.478 102 P HA -0.104 nan 4.420 nan 0.000 0.264 102 P C -1.066 176.186 177.300 -0.079 0.000 1.193 102 P CA -0.188 62.966 63.100 0.091 0.000 0.763 102 P CB 0.685 32.552 31.700 0.278 0.000 0.810 103 V N 1.341 121.276 119.914 0.036 0.000 3.078 103 V HA 0.529 4.659 4.120 0.017 0.000 0.311 103 V C -0.758 175.463 176.094 0.212 0.000 1.138 103 V CA -1.439 60.858 62.300 -0.005 0.000 1.007 103 V CB 2.024 33.821 31.823 -0.044 0.000 1.045 103 V HN 0.206 nan 8.190 nan 0.000 0.432 104 L N 3.435 124.838 121.223 0.300 0.000 2.319 104 L HA 0.761 5.111 4.340 0.017 0.000 0.280 104 L C 0.958 177.913 176.870 0.142 0.000 1.099 104 L CA 0.525 55.527 54.840 0.271 0.000 0.828 104 L CB 0.540 42.814 42.059 0.358 0.000 1.150 104 L HN 1.225 nan 8.230 nan 0.000 0.442 105 A N 3.855 126.730 122.820 0.093 0.000 2.587 105 A HA 0.077 4.407 4.320 0.017 0.000 0.235 105 A C 0.355 177.966 177.584 0.045 0.000 1.044 105 A CA 0.150 52.221 52.037 0.056 0.000 0.754 105 A CB -0.219 18.803 19.000 0.037 0.000 0.968 105 A HN 0.691 nan 8.150 nan 0.000 0.509 106 K N 2.633 123.054 120.400 0.034 0.000 2.504 106 K HA 0.345 4.675 4.320 0.017 0.000 0.278 106 K C 0.817 177.423 176.600 0.011 0.000 1.025 106 K CA 1.214 57.516 56.287 0.025 0.000 1.093 106 K CB -1.599 30.911 32.500 0.017 0.000 0.873 106 K HN 1.858 nan 8.250 nan 0.000 0.483 111 P HA 0.386 nan 4.420 nan 0.000 0.258 111 P C -1.185 175.913 177.300 -0.337 0.000 1.416 111 P CA 0.291 63.207 63.100 -0.308 0.000 0.927 111 P CB -0.669 30.787 31.700 -0.408 0.000 1.444 112 Y N 1.425 121.734 120.300 0.016 0.000 2.376 112 Y HA 0.256 4.816 4.550 0.017 0.000 0.325 112 Y C -0.551 175.381 175.900 0.054 0.000 1.199 112 Y CA -2.180 55.955 58.100 0.059 0.000 1.206 112 Y CB 0.377 38.909 38.460 0.120 0.000 1.229 112 Y HN -0.160 nan 8.280 nan 0.000 0.480 113 P HA -0.146 nan 4.420 nan 0.000 0.216 113 P C 0.093 177.451 177.300 0.096 0.000 1.153 113 P CA 1.729 64.894 63.100 0.110 0.000 0.848 113 P CB 0.526 32.271 31.700 0.075 0.000 0.787 114 N N -1.836 116.935 118.700 0.117 0.000 2.605 114 N HA 0.052 4.802 4.740 0.017 0.000 0.265 114 N C -1.146 174.409 175.510 0.075 0.000 1.625 114 N CA -0.633 52.456 53.050 0.065 0.000 0.862 114 N CB -0.786 37.690 38.487 -0.018 0.000 1.415 114 N HN -0.194 nan 8.380 nan 0.000 0.513 115 F N 2.617 122.592 119.950 0.041 0.000 2.604 115 F HA 0.133 4.669 4.527 0.015 0.000 0.393 115 F C 0.393 176.195 175.800 0.003 0.000 1.043 115 F CA 0.699 58.708 58.000 0.015 0.000 1.227 115 F CB 0.089 39.142 39.000 0.087 0.000 1.016 115 F HN 0.557 nan 8.300 nan 0.000 0.556 116 N N 4.951 123.181 118.700 -0.783 0.000 2.961 116 N HA 0.678 5.428 4.740 0.017 0.000 0.245 116 N C -1.748 173.405 175.510 -0.595 0.000 1.404 116 N CA -1.068 51.609 53.050 -0.621 0.000 0.880 116 N CB 1.645 39.917 38.487 -0.358 0.000 1.461 116 N HN 0.458 nan 8.380 nan 0.000 0.510 117 F N -1.921 117.780 119.950 -0.414 0.000 2.686 117 F HA 0.649 5.187 4.527 0.018 0.000 0.311 117 F C -1.674 174.042 175.800 -0.140 0.000 1.128 117 F CA -0.769 57.050 58.000 -0.302 0.000 0.946 117 F CB 1.971 40.795 39.000 -0.294 0.000 1.336 117 F HN 0.727 nan 8.300 nan 0.000 0.457 118 N N 1.238 120.023 118.700 0.141 0.000 2.446 118 N HA 0.639 5.389 4.740 0.017 0.000 0.272 118 N C -1.915 173.713 175.510 0.197 0.000 1.127 118 N CA -0.643 52.471 53.050 0.108 0.000 0.896 118 N CB 3.069 41.556 38.487 0.000 0.000 1.658 118 N HN 0.921 nan 8.380 nan 0.000 0.483 119 I N -0.830 119.860 120.570 0.199 0.000 3.067 119 I HA 0.751 4.931 4.170 0.017 0.000 0.312 119 I C -0.548 175.638 176.117 0.115 0.000 1.073 119 I CA -0.549 60.866 61.300 0.192 0.000 1.016 119 I CB 2.084 40.228 38.000 0.240 0.000 1.227 119 I HN 0.354 nan 8.210 nan 0.000 0.456 120 S N 0.784 116.553 115.700 0.114 0.000 2.541 120 S HA 0.726 5.206 4.470 0.017 0.000 0.271 120 S C -1.628 173.031 174.600 0.098 0.000 1.133 120 S CA -0.555 57.659 58.200 0.022 0.000 0.876 120 S CB 0.954 64.201 63.200 0.078 0.000 1.105 120 S HN 1.027 nan 8.310 nan 0.000 0.470 121 H N -0.165 119.004 119.070 0.165 0.000 2.934 121 H HA 0.809 5.375 4.556 0.016 0.000 0.340 121 H C -0.544 174.867 175.328 0.138 0.000 1.008 121 H CA -0.487 55.659 56.048 0.163 0.000 1.317 121 H CB 0.425 30.284 29.762 0.163 0.000 1.670 121 H HN 0.804 nan 8.280 nan 0.000 0.516 122 Q N 1.533 121.501 119.800 0.280 0.000 2.527 122 Q HA 0.681 5.031 4.340 0.017 0.000 0.280 122 Q C 0.819 176.962 176.000 0.238 0.000 0.977 122 Q CA -0.345 55.580 55.803 0.204 0.000 0.837 122 Q CB 0.956 29.782 28.738 0.147 0.000 1.454 122 Q HN 1.760 nan 8.270 nan 0.000 0.387 123 G N 0.753 109.657 108.800 0.174 0.000 2.685 123 G HA2 -0.347 3.623 3.960 0.017 0.000 0.329 123 G HA3 -0.347 3.623 3.960 0.017 0.000 0.329 123 G C 0.428 175.420 174.900 0.154 0.000 1.271 123 G CA 1.419 46.654 45.100 0.224 0.000 1.003 123 G HN 1.305 nan 8.290 nan 0.000 0.549 124 D N -0.215 120.258 120.400 0.121 0.000 2.440 124 D HA 0.469 5.119 4.640 0.017 0.000 0.216 124 D C -0.316 175.716 176.300 -0.447 0.000 1.150 124 D CA 0.143 54.020 54.000 -0.205 0.000 0.832 124 D CB 0.389 41.009 40.800 -0.300 0.000 0.992 124 D HN 0.340 nan 8.370 nan 0.000 0.502 125 Y N 0.382 120.681 120.300 -0.002 0.000 2.524 125 Y HA 0.654 5.210 4.550 0.010 0.000 0.347 125 Y C -0.408 175.575 175.900 0.139 0.000 1.005 125 Y CA -1.684 56.420 58.100 0.006 0.000 1.025 125 Y CB 1.821 40.228 38.460 -0.089 0.000 1.275 125 Y HN -0.187 nan 8.280 nan 0.000 0.460 126 A N 2.018 125.072 122.820 0.389 0.000 2.317 126 A HA 0.835 5.165 4.320 0.017 0.000 0.327 126 A C -1.042 176.755 177.584 0.355 0.000 1.178 126 A CA -0.652 51.621 52.037 0.394 0.000 0.817 126 A CB 0.556 19.803 19.000 0.413 0.000 1.189 126 A HN 0.815 nan 8.150 nan 0.000 0.489 127 V N 0.803 120.894 119.914 0.294 0.000 2.735 127 V HA 0.856 4.986 4.120 0.017 0.000 0.310 127 V C -0.704 175.588 176.094 0.330 0.000 1.061 127 V CA -0.803 61.668 62.300 0.286 0.000 0.913 127 V CB 1.299 33.169 31.823 0.077 0.000 1.005 127 V HN 1.009 nan 8.190 nan 0.000 0.428 128 L N 3.819 125.283 121.223 0.402 0.000 2.386 128 L HA 1.006 5.356 4.340 0.017 0.000 0.271 128 L C -0.092 176.898 176.870 0.200 0.000 0.993 128 L CA -0.441 54.568 54.840 0.280 0.000 0.819 128 L CB 1.776 43.980 42.059 0.243 0.000 1.294 128 L HN 1.157 nan 8.230 nan 0.000 0.414 129 A N 3.849 126.733 122.820 0.107 0.000 2.365 129 A HA 0.995 5.325 4.320 0.017 0.000 0.318 129 A C -1.017 176.504 177.584 -0.105 0.000 1.091 129 A CA 0.009 52.019 52.037 -0.044 0.000 0.763 129 A CB 1.704 20.718 19.000 0.024 0.000 1.248 129 A HN 1.061 nan 8.150 nan 0.000 0.442 130 A N 1.407 124.092 122.820 -0.226 0.000 2.587 130 A HA 0.876 5.206 4.320 0.017 0.000 0.293 130 A C -1.311 176.101 177.584 -0.287 0.000 1.087 130 A CA -0.535 51.343 52.037 -0.266 0.000 0.692 130 A CB 1.541 20.356 19.000 -0.308 0.000 1.291 130 A HN 0.701 nan 8.150 nan 0.000 0.407 131 E N 0.605 120.611 120.200 -0.323 0.000 2.352 131 E HA 0.332 4.692 4.350 0.017 0.000 0.280 131 E C -2.474 173.965 176.600 -0.267 0.000 0.930 131 E CA -1.332 54.911 56.400 -0.261 0.000 0.765 131 E CB 2.498 32.072 29.700 -0.211 0.000 1.219 131 E HN 0.353 nan 8.360 nan 0.000 0.434 132 P HA -0.088 nan 4.420 nan 0.000 0.224 132 P C 0.712 177.991 177.300 -0.034 0.000 1.157 132 P CA 1.112 64.097 63.100 -0.191 0.000 0.799 132 P CB 0.654 32.129 31.700 -0.374 0.000 0.809 133 E N -1.248 118.911 120.200 -0.070 0.000 2.564 133 E HA 0.167 4.527 4.350 0.017 0.000 0.203 133 E C 1.112 177.647 176.600 -0.109 0.000 0.867 133 E CA -0.290 56.079 56.400 -0.051 0.000 1.250 133 E CB -1.196 28.487 29.700 -0.029 0.000 1.215 133 E HN 0.114 nan 8.360 nan 0.000 0.566 134 L N 2.407 123.545 121.223 -0.141 0.000 2.453 134 L HA 0.394 4.744 4.340 0.017 0.000 0.272 134 L C 0.471 177.218 176.870 -0.204 0.000 1.182 134 L CA -0.507 54.221 54.840 -0.187 0.000 0.858 134 L CB 0.477 42.424 42.059 -0.188 0.000 1.120 134 L HN 0.184 nan 8.230 nan 0.000 0.474 135 Q N 2.437 122.089 119.800 -0.247 0.000 2.313 135 Q HA 0.333 4.683 4.340 0.017 0.000 0.266 135 Q C -0.974 174.916 176.000 -0.183 0.000 0.989 135 Q CA 0.263 55.932 55.803 -0.224 0.000 0.890 135 Q CB 1.411 29.995 28.738 -0.255 0.000 1.200 135 Q HN 0.407 nan 8.270 nan 0.000 0.396 136 V N 3.539 123.376 119.914 -0.129 0.000 2.656 136 V HA 0.973 5.103 4.120 0.017 0.000 0.307 136 V C -0.499 175.583 176.094 -0.021 0.000 1.051 136 V CA 0.061 62.321 62.300 -0.068 0.000 0.893 136 V CB 1.983 33.741 31.823 -0.109 0.000 0.999 136 V HN 0.824 nan 8.190 nan 0.000 0.426 137 G N 4.852 113.685 108.800 0.056 0.000 2.612 137 G HA2 0.778 4.748 3.960 0.017 0.000 0.298 137 G HA3 0.778 4.748 3.960 0.017 0.000 0.298 137 G C -1.867 173.101 174.900 0.112 0.000 1.336 137 G CA -0.583 44.556 45.100 0.064 0.000 0.953 137 G HN 0.938 nan 8.290 nan 0.000 0.482 138 I N 0.292 120.927 120.570 0.110 0.000 2.722 138 I HA 0.609 4.789 4.170 0.017 0.000 0.295 138 I C -2.051 174.143 176.117 0.129 0.000 1.161 138 I CA -0.760 60.630 61.300 0.149 0.000 1.032 138 I CB 2.712 40.820 38.000 0.181 0.000 1.244 138 I HN 0.500 nan 8.210 nan 0.000 0.421 139 D N 6.104 126.587 120.400 0.138 0.000 2.857 139 D HA 0.504 5.154 4.640 0.017 0.000 0.227 139 D C -1.598 174.779 176.300 0.128 0.000 1.192 139 D CA -0.264 53.817 54.000 0.135 0.000 0.857 139 D CB 2.588 43.484 40.800 0.159 0.000 1.645 139 D HN 0.504 nan 8.370 nan 0.000 0.482 140 I N 3.347 123.993 120.570 0.126 0.000 2.433 140 I HA 0.482 4.662 4.170 0.017 0.000 0.292 140 I C -1.393 174.810 176.117 0.143 0.000 1.001 140 I CA -0.615 60.760 61.300 0.124 0.000 1.119 140 I CB 0.909 38.972 38.000 0.105 0.000 1.289 140 I HN 0.284 nan 8.210 nan 0.000 0.438 141 M N 7.311 127.002 119.600 0.152 0.000 2.457 141 M HA 0.393 4.883 4.480 0.017 0.000 0.300 141 M C -0.984 175.313 176.300 -0.005 0.000 1.141 141 M CA -0.681 54.662 55.300 0.072 0.000 0.901 141 M CB 2.034 34.707 32.600 0.121 0.000 1.687 141 M HN 0.462 nan 8.290 nan 0.000 0.449 142 K N 1.440 121.704 120.400 -0.227 0.000 2.213 142 K HA 0.477 4.807 4.320 0.017 0.000 0.270 142 K C -0.740 175.468 176.600 -0.654 0.000 1.002 142 K CA -0.195 55.831 56.287 -0.435 0.000 0.868 142 K CB 1.114 33.326 32.500 -0.479 0.000 1.093 142 K HN 0.678 nan 8.250 nan 0.000 0.454 143 T N 2.507 116.761 114.554 -0.499 0.000 2.834 143 T HA 0.113 4.473 4.350 0.017 0.000 0.298 143 T C -0.349 174.083 174.700 -0.447 0.000 0.966 143 T CA -0.104 61.613 62.100 -0.638 0.000 1.141 143 T CB 0.492 69.174 68.868 -0.309 0.000 0.905 143 T HN 0.673 nan 8.240 nan 0.000 0.535 144 S N 3.074 118.486 115.700 -0.480 0.000 2.536 144 S HA 0.603 5.083 4.470 0.017 0.000 0.271 144 S C -0.667 173.867 174.600 -0.110 0.000 1.134 144 S CA -1.089 57.014 58.200 -0.162 0.000 0.897 144 S CB 0.934 64.023 63.200 -0.185 0.000 1.094 144 S HN 0.497 nan 8.310 nan 0.000 0.473 145 F N 3.288 123.226 119.950 -0.020 0.000 2.595 145 F HA 0.366 4.902 4.527 0.016 0.000 0.359 145 F C -2.067 173.590 175.800 -0.239 0.000 1.147 145 F CA -0.751 57.209 58.000 -0.067 0.000 1.341 145 F CB 0.066 39.099 39.000 0.055 0.000 1.104 145 F HN 0.455 nan 8.300 nan 0.000 0.603 146 P HA 0.054 nan 4.420 nan 0.000 0.265 146 P C 0.398 177.533 177.300 -0.275 0.000 1.187 146 P CA 0.613 63.236 63.100 -0.794 0.000 0.766 146 P CB 0.590 31.708 31.700 -0.969 0.000 0.820 147 G N 2.369 111.074 108.800 -0.159 0.000 2.484 147 G HA2 -0.122 3.848 3.960 0.017 0.000 0.218 147 G HA3 -0.122 3.848 3.960 0.017 0.000 0.218 147 G C 0.528 175.436 174.900 0.014 0.000 1.130 147 G CA 0.411 45.497 45.100 -0.023 0.000 0.784 147 G HN 0.515 nan 8.290 nan 0.000 0.543 148 R N -1.296 119.203 120.500 -0.002 0.000 2.626 148 R HA 0.511 4.861 4.340 0.017 0.000 0.274 148 R C 0.223 176.529 176.300 0.010 0.000 1.031 148 R CA 0.172 56.290 56.100 0.030 0.000 0.898 148 R CB 1.106 31.435 30.300 0.049 0.000 1.222 148 R HN 0.592 nan 8.270 nan 0.000 0.455 149 G N 1.569 110.386 108.800 0.028 0.000 2.855 149 G HA2 -0.273 3.697 3.960 0.017 0.000 0.352 149 G HA3 -0.273 3.697 3.960 0.017 0.000 0.352 149 G C -0.485 174.391 174.900 -0.040 0.000 1.415 149 G CA -0.230 44.880 45.100 0.016 0.000 0.871 149 G HN 1.005 nan 8.290 nan 0.000 0.543 150 S N -1.042 114.636 115.700 -0.037 0.000 2.655 150 S HA 0.603 5.083 4.470 0.017 0.000 0.265 150 S C 1.798 176.253 174.600 -0.242 0.000 1.240 150 S CA -0.027 58.129 58.200 -0.073 0.000 0.986 150 S CB 1.234 64.423 63.200 -0.018 0.000 0.985 150 S HN 0.818 nan 8.310 nan 0.000 0.562 151 I N 1.292 121.660 120.570 -0.337 0.000 2.127 151 I HA -0.083 4.097 4.170 0.017 0.000 0.241 151 I C -0.834 174.978 176.117 -0.508 0.000 1.075 151 I CA 1.120 62.095 61.300 -0.543 0.000 1.334 151 I CB -1.446 36.241 38.000 -0.522 0.000 1.040 151 I HN 0.504 nan 8.210 nan 0.000 0.405 152 P HA -0.187 nan 4.420 nan 0.000 0.216 152 P C 1.270 178.557 177.300 -0.022 0.000 1.150 152 P CA 1.507 64.547 63.100 -0.100 0.000 0.843 152 P CB -0.024 31.656 31.700 -0.034 0.000 0.787 153 E N -1.908 118.277 120.200 -0.025 0.000 2.072 153 E HA -0.165 4.195 4.350 0.017 0.000 0.191 153 E C 1.792 178.449 176.600 0.095 0.000 0.985 153 E CA 0.657 57.083 56.400 0.043 0.000 0.801 153 E CB -0.582 29.134 29.700 0.027 0.000 0.750 153 E HN 0.183 nan 8.360 nan 0.000 0.452 154 F N 1.024 120.890 119.950 -0.139 0.000 2.069 154 F HA -0.256 4.281 4.527 0.017 0.000 0.298 154 F C 1.837 177.678 175.800 0.068 0.000 1.113 154 F CA 1.390 59.313 58.000 -0.129 0.000 1.214 154 F CB -0.224 38.560 39.000 -0.360 0.000 0.978 154 F HN -0.049 nan 8.300 nan 0.000 0.474 155 F N 0.007 119.924 119.950 -0.055 0.000 2.161 155 F HA -0.209 4.328 4.527 0.016 0.000 0.300 155 F C 2.829 178.531 175.800 -0.163 0.000 1.089 155 F CA 1.643 59.600 58.000 -0.071 0.000 1.282 155 F CB -1.706 37.261 39.000 -0.054 0.000 1.010 155 F HN 0.279 nan 8.300 nan 0.000 0.485 156 H N -0.486 118.573 119.070 -0.018 0.000 2.395 156 H HA -0.100 4.466 4.556 0.017 0.000 0.299 156 H C 2.264 177.566 175.328 -0.043 0.000 1.070 156 H CA 1.347 57.344 56.048 -0.086 0.000 1.356 156 H CB -0.068 29.653 29.762 -0.068 0.000 1.401 156 H HN 0.134 nan 8.280 nan 0.000 0.524 157 I N 0.901 121.444 120.570 -0.045 0.000 2.286 157 I HA -0.253 3.927 4.170 0.017 0.000 0.248 157 I C 2.030 178.098 176.117 -0.081 0.000 1.115 157 I CA 1.078 62.326 61.300 -0.088 0.000 1.392 157 I CB -0.156 37.832 38.000 -0.019 0.000 1.065 157 I HN 0.293 nan 8.210 nan 0.000 0.418 158 M N -0.396 119.178 119.600 -0.043 0.000 2.494 158 M HA 0.003 4.493 4.480 0.017 0.000 0.232 158 M C 1.851 178.358 176.300 0.344 0.000 1.137 158 M CA 0.426 55.807 55.300 0.135 0.000 1.012 158 M CB -0.801 31.927 32.600 0.213 0.000 1.567 158 M HN 0.203 nan 8.290 nan 0.000 0.486 159 K N 1.235 121.753 120.400 0.197 0.000 2.074 159 K HA -0.162 4.168 4.320 0.017 0.000 0.209 159 K C 1.615 178.422 176.600 0.344 0.000 1.048 159 K CA 1.466 57.902 56.287 0.249 0.000 0.926 159 K CB 0.096 32.520 32.500 -0.127 0.000 0.713 159 K HN 0.328 nan 8.250 nan 0.000 0.444 160 R N 0.176 120.736 120.500 0.100 0.000 2.316 160 R HA -0.028 4.322 4.340 0.017 0.000 0.202 160 R C 1.882 178.115 176.300 -0.111 0.000 1.029 160 R CA 0.701 56.806 56.100 0.008 0.000 1.018 160 R CB 0.094 30.366 30.300 -0.047 0.000 0.888 160 R HN 0.169 nan 8.270 nan 0.000 0.471 161 K N -0.392 119.870 120.400 -0.229 0.000 2.305 161 K HA 0.034 4.364 4.320 0.017 0.000 0.199 161 K C -0.253 175.696 176.600 -1.085 0.000 1.047 161 K CA 0.679 56.524 56.287 -0.737 0.000 0.976 161 K CB 0.318 32.185 32.500 -1.056 0.000 0.765 161 K HN -0.041 nan 8.250 nan 0.000 0.474 162 F N 0.251 120.060 119.950 -0.236 0.000 2.576 162 F HA 0.157 4.693 4.527 0.016 0.000 0.313 162 F C 0.693 176.370 175.800 -0.205 0.000 1.078 162 F CA -1.446 56.269 58.000 -0.477 0.000 0.921 162 F CB 1.319 39.610 39.000 -1.182 0.000 1.232 162 F HN -0.183 nan 8.300 nan 0.000 0.459 163 T N -1.937 112.615 114.554 -0.003 0.000 2.788 163 T HA 0.142 4.502 4.350 0.017 0.000 0.287 163 T C 1.066 175.871 174.700 0.176 0.000 1.007 163 T CA -0.230 61.906 62.100 0.061 0.000 1.005 163 T CB 0.785 69.642 68.868 -0.017 0.000 1.012 163 T HN 0.664 nan 8.240 nan 0.000 0.530 164 N N 0.710 119.511 118.700 0.168 0.000 2.049 164 N HA -0.222 4.528 4.740 0.017 0.000 0.198 164 N C 1.905 177.480 175.510 0.108 0.000 1.030 164 N CA 2.250 55.396 53.050 0.160 0.000 0.870 164 N CB -0.416 38.110 38.487 0.066 0.000 1.045 164 N HN 0.505 nan 8.380 nan 0.000 0.434 165 K N 0.055 120.465 120.400 0.016 0.000 2.148 165 K HA -0.022 4.308 4.320 0.017 0.000 0.204 165 K C 2.065 178.638 176.600 -0.046 0.000 1.050 165 K CA 1.469 57.736 56.287 -0.033 0.000 0.942 165 K CB -0.505 31.936 32.500 -0.099 0.000 0.724 165 K HN 0.529 nan 8.250 nan 0.000 0.446 166 E N -1.086 119.069 120.200 -0.075 0.000 2.072 166 E HA -0.129 4.231 4.350 0.017 0.000 0.190 166 E C 1.982 178.443 176.600 -0.232 0.000 0.982 166 E CA 1.327 57.612 56.400 -0.191 0.000 0.803 166 E CB -0.190 29.364 29.700 -0.243 0.000 0.755 166 E HN 0.566 nan 8.360 nan 0.000 0.453 167 W N 1.563 122.804 121.300 -0.098 0.000 2.374 167 W HA -0.146 4.525 4.660 0.017 0.000 0.288 167 W C 2.167 178.624 176.519 -0.103 0.000 1.218 167 W CA 0.628 57.900 57.345 -0.122 0.000 1.245 167 W CB 0.052 29.472 29.460 -0.067 0.000 1.126 167 W HN 0.127 nan 8.180 nan 0.000 0.545 168 E N -0.654 119.638 120.200 0.152 0.000 2.110 168 E HA -0.172 4.188 4.350 0.017 0.000 0.193 168 E C 1.994 178.597 176.600 0.005 0.000 0.988 168 E CA 1.777 58.214 56.400 0.061 0.000 0.804 168 E CB -0.216 29.494 29.700 0.016 0.000 0.745 168 E HN 0.178 nan 8.360 nan 0.000 0.458 169 T N 1.046 115.584 114.554 -0.026 0.000 2.732 169 T HA -0.090 4.270 4.350 0.017 0.000 0.261 169 T C 1.963 176.685 174.700 0.036 0.000 1.040 169 T CA 0.785 62.858 62.100 -0.045 0.000 1.145 169 T CB -0.177 68.658 68.868 -0.056 0.000 0.866 169 T HN 0.092 nan 8.240 nan 0.000 0.427 170 I N 0.702 121.274 120.570 0.002 0.000 2.194 170 I HA -0.188 3.992 4.170 0.017 0.000 0.246 170 I C 2.522 178.773 176.117 0.223 0.000 1.093 170 I CA 1.432 62.758 61.300 0.043 0.000 1.355 170 I CB -0.254 37.608 38.000 -0.230 0.000 1.046 170 I HN 0.077 nan 8.210 nan 0.000 0.413 171 R N 0.263 120.869 120.500 0.177 0.000 2.310 171 R HA 0.040 4.390 4.340 0.017 0.000 0.202 171 R C 2.093 178.467 176.300 0.123 0.000 0.933 171 R CA 0.752 56.973 56.100 0.203 0.000 1.054 171 R CB -0.004 30.402 30.300 0.176 0.000 0.985 171 R HN 0.436 nan 8.270 nan 0.000 0.489 172 S N -0.234 115.465 115.700 -0.001 0.000 2.522 172 S HA 0.030 4.510 4.470 0.017 0.000 0.227 172 S C 0.510 174.936 174.600 -0.291 0.000 0.986 172 S CA 0.140 58.219 58.200 -0.203 0.000 0.929 172 S CB -0.148 62.824 63.200 -0.380 0.000 0.769 172 S HN 0.015 nan 8.310 nan 0.000 0.529 173 F N 2.474 122.465 119.950 0.068 0.000 2.371 173 F HA 0.378 4.916 4.527 0.018 0.000 0.329 173 F C 1.801 177.657 175.800 0.092 0.000 1.107 173 F CA -0.655 57.392 58.000 0.079 0.000 1.137 173 F CB 1.113 40.167 39.000 0.091 0.000 1.214 173 F HN 0.018 nan 8.300 nan 0.000 0.536 174 K N -0.811 119.743 120.400 0.256 0.000 2.076 174 K HA -0.060 4.270 4.320 0.017 0.000 0.204 174 K C 0.280 177.001 176.600 0.201 0.000 1.051 174 K CA 0.973 57.366 56.287 0.177 0.000 0.949 174 K CB -0.607 31.970 32.500 0.128 0.000 0.726 174 K HN 0.624 nan 8.250 nan 0.000 0.443 175 D N 1.596 122.137 120.400 0.235 0.000 2.346 175 D HA 0.059 4.709 4.640 0.017 0.000 0.260 175 D C 0.640 177.093 176.300 0.256 0.000 1.252 175 D CA 0.095 54.231 54.000 0.226 0.000 0.895 175 D CB 0.831 41.763 40.800 0.220 0.000 1.097 175 D HN 0.386 nan 8.370 nan 0.000 0.489 176 E N 3.068 123.410 120.200 0.238 0.000 2.171 176 E HA -0.194 4.166 4.350 0.017 0.000 0.197 176 E C 1.364 178.114 176.600 0.250 0.000 0.997 176 E CA 0.702 57.242 56.400 0.234 0.000 0.810 176 E CB -0.033 29.776 29.700 0.182 0.000 0.738 176 E HN 0.720 nan 8.360 nan 0.000 0.467 177 W N 1.451 122.820 121.300 0.116 0.000 2.381 177 W HA -0.148 4.521 4.660 0.015 0.000 0.301 177 W C 1.780 178.359 176.519 0.100 0.000 1.205 177 W CA 1.593 59.003 57.345 0.109 0.000 1.285 177 W CB -0.196 29.317 29.460 0.088 0.000 1.133 177 W HN 0.009 nan 8.180 nan 0.000 0.521 178 T N 1.434 116.106 114.554 0.197 0.000 2.759 178 T HA -0.271 4.089 4.350 0.017 0.000 0.269 178 T C 1.726 176.325 174.700 -0.168 0.000 1.042 178 T CA 1.990 64.059 62.100 -0.051 0.000 1.140 178 T CB -0.340 68.463 68.868 -0.109 0.000 0.864 178 T HN 0.314 nan 8.240 nan 0.000 0.455 179 Q N 0.101 119.944 119.800 0.071 0.000 2.084 179 Q HA -0.062 4.288 4.340 0.017 0.000 0.202 179 Q C 2.286 178.409 176.000 0.206 0.000 0.978 179 Q CA 0.950 56.880 55.803 0.212 0.000 0.844 179 Q CB -0.346 28.658 28.738 0.444 0.000 0.898 179 Q HN 0.291 nan 8.270 nan 0.000 0.426 180 L N 1.525 122.831 121.223 0.138 0.000 2.012 180 L HA -0.217 4.133 4.340 0.017 0.000 0.210 180 L C 1.731 178.637 176.870 0.061 0.000 1.073 180 L CA 1.896 56.772 54.840 0.059 0.000 0.748 180 L CB -0.729 41.140 42.059 -0.316 0.000 0.891 180 L HN 0.167 nan 8.230 nan 0.000 0.431 181 D N -1.304 119.018 120.400 -0.130 0.000 2.116 181 D HA -0.258 4.392 4.640 0.017 0.000 0.193 181 D C 2.204 178.386 176.300 -0.197 0.000 0.998 181 D CA 1.410 55.412 54.000 0.005 0.000 0.836 181 D CB -0.050 40.801 40.800 0.085 0.000 0.951 181 D HN 0.223 nan 8.370 nan 0.000 0.449 182 M N -0.591 118.875 119.600 -0.223 0.000 2.229 182 M HA -0.048 4.442 4.480 0.017 0.000 0.264 182 M C 1.788 177.870 176.300 -0.363 0.000 1.063 182 M CA 0.839 55.951 55.300 -0.314 0.000 1.114 182 M CB -0.417 32.057 32.600 -0.210 0.000 1.387 182 M HN 0.034 nan 8.290 nan 0.000 0.420 183 F N -0.613 119.090 119.950 -0.413 0.000 2.075 183 F HA -0.286 4.251 4.527 0.016 0.000 0.297 183 F C 1.638 177.148 175.800 -0.483 0.000 1.113 183 F CA 1.822 59.479 58.000 -0.573 0.000 1.218 183 F CB -0.570 38.226 39.000 -0.340 0.000 0.984 183 F HN 0.132 nan 8.300 nan 0.000 0.472 184 Y N 0.427 120.747 120.300 0.034 0.000 2.274 184 Y HA -0.172 4.389 4.550 0.018 0.000 0.290 184 Y C 2.702 178.399 175.900 -0.338 0.000 1.145 184 Y CA 1.786 59.841 58.100 -0.074 0.000 1.203 184 Y CB -0.764 37.702 38.460 0.009 0.000 0.984 184 Y HN 0.081 nan 8.280 nan 0.000 0.533 185 R N 0.488 120.639 120.500 -0.582 0.000 2.092 185 R HA -0.179 4.171 4.340 0.017 0.000 0.231 185 R C 1.935 177.948 176.300 -0.478 0.000 1.119 185 R CA 1.745 57.399 56.100 -0.743 0.000 0.970 185 R CB -0.434 29.247 30.300 -1.032 0.000 0.864 185 R HN 0.443 nan 8.270 nan 0.000 0.440 186 N N -0.454 117.924 118.700 -0.537 0.000 2.270 186 N HA -0.174 4.576 4.740 0.017 0.000 0.181 186 N C 1.578 176.899 175.510 -0.316 0.000 1.016 186 N CA 0.677 53.388 53.050 -0.566 0.000 0.870 186 N CB -0.144 37.827 38.487 -0.860 0.000 0.979 186 N HN 0.334 nan 8.380 nan 0.000 0.431 187 W N 2.102 123.169 121.300 -0.389 0.000 2.354 187 W HA -0.122 4.548 4.660 0.017 0.000 0.315 187 W C 2.121 178.536 176.519 -0.172 0.000 1.206 187 W CA 1.919 59.166 57.345 -0.163 0.000 1.290 187 W CB -0.864 28.482 29.460 -0.190 0.000 1.152 187 W HN 0.113 nan 8.180 nan 0.000 0.489 188 A N 0.897 123.862 122.820 0.242 0.000 1.908 188 A HA -0.221 4.109 4.320 0.017 0.000 0.218 188 A C 2.334 179.889 177.584 -0.050 0.000 1.181 188 A CA 2.036 54.163 52.037 0.151 0.000 0.627 188 A CB -1.213 17.854 19.000 0.112 0.000 0.818 188 A HN 0.364 nan 8.150 nan 0.000 0.445 189 L N -0.651 120.396 121.223 -0.294 0.000 1.971 189 L HA -0.273 4.077 4.340 0.017 0.000 0.215 189 L C 2.723 179.207 176.870 -0.642 0.000 1.072 189 L CA 2.128 56.582 54.840 -0.644 0.000 0.758 189 L CB -0.470 40.815 42.059 -1.289 0.000 0.889 189 L HN 0.376 nan 8.230 nan 0.000 0.433 190 K N -0.332 119.701 120.400 -0.612 0.000 2.032 190 K HA -0.266 4.064 4.320 0.017 0.000 0.209 190 K C 2.052 178.585 176.600 -0.112 0.000 1.048 190 K CA 1.827 57.987 56.287 -0.213 0.000 0.927 190 K CB -0.198 32.152 32.500 -0.250 0.000 0.712 190 K HN 0.315 nan 8.250 nan 0.000 0.441 191 E N 0.920 121.026 120.200 -0.156 0.000 2.153 191 E HA -0.168 4.192 4.350 0.017 0.000 0.194 191 E C 1.951 178.563 176.600 0.019 0.000 0.988 191 E CA 1.384 57.749 56.400 -0.059 0.000 0.811 191 E CB 0.097 29.815 29.700 0.031 0.000 0.746 191 E HN 0.296 nan 8.360 nan 0.000 0.466 192 S N 0.026 115.763 115.700 0.061 0.000 2.368 192 S HA -0.220 4.260 4.470 0.017 0.000 0.225 192 S C 1.907 176.581 174.600 0.122 0.000 1.030 192 S CA 1.005 59.278 58.200 0.123 0.000 0.999 192 S CB -0.759 62.562 63.200 0.202 0.000 0.844 192 S HN 0.455 nan 8.310 nan 0.000 0.459 193 F N 2.421 122.376 119.950 0.008 0.000 2.046 193 F HA -0.006 4.531 4.527 0.016 0.000 0.297 193 F C 2.066 177.698 175.800 -0.279 0.000 1.123 193 F CA 1.538 59.423 58.000 -0.191 0.000 1.199 193 F CB -0.512 38.348 39.000 -0.233 0.000 0.972 193 F HN 0.155 nan 8.300 nan 0.000 0.474 194 I N 0.384 120.826 120.570 -0.214 0.000 2.194 194 I HA -0.360 3.820 4.170 0.017 0.000 0.246 194 I C 2.347 178.314 176.117 -0.250 0.000 1.093 194 I CA 1.748 62.856 61.300 -0.319 0.000 1.355 194 I CB -0.485 37.414 38.000 -0.167 0.000 1.046 194 I HN 0.187 nan 8.210 nan 0.000 0.413 195 K N 0.519 120.834 120.400 -0.141 0.000 2.103 195 K HA -0.073 4.257 4.320 0.017 0.000 0.204 195 K C 2.259 178.795 176.600 -0.107 0.000 1.052 195 K CA 1.167 57.402 56.287 -0.088 0.000 0.945 195 K CB -0.203 32.285 32.500 -0.020 0.000 0.722 195 K HN 0.297 nan 8.250 nan 0.000 0.443 196 A N 1.924 124.674 122.820 -0.116 0.000 1.917 196 A HA -0.178 4.152 4.320 0.017 0.000 0.219 196 A C 2.074 179.601 177.584 -0.094 0.000 1.182 196 A CA 1.767 53.771 52.037 -0.054 0.000 0.633 196 A CB -0.739 18.343 19.000 0.137 0.000 0.819 196 A HN 0.485 nan 8.150 nan 0.000 0.448 197 I N -4.776 115.660 120.570 -0.223 0.000 3.860 197 I HA 0.453 4.633 4.170 0.017 0.000 0.319 197 I C 1.309 177.349 176.117 -0.128 0.000 1.279 197 I CA 0.650 61.842 61.300 -0.180 0.000 1.220 197 I CB -0.198 37.617 38.000 -0.308 0.000 1.027 197 I HN 0.387 nan 8.210 nan 0.000 0.428 198 G N 2.236 110.959 108.800 -0.127 0.000 2.148 198 G HA2 -0.301 3.669 3.960 0.017 0.000 0.254 198 G HA3 -0.301 3.669 3.960 0.017 0.000 0.254 198 G C 0.829 175.703 174.900 -0.042 0.000 0.981 198 G CA 0.597 45.651 45.100 -0.078 0.000 0.670 198 G HN 0.666 nan 8.290 nan 0.000 0.528 199 V N -1.972 117.917 119.914 -0.042 0.000 3.141 199 V HA 0.438 4.568 4.120 0.017 0.000 0.265 199 V C 2.322 178.439 176.094 0.039 0.000 1.126 199 V CA 1.350 63.665 62.300 0.024 0.000 1.141 199 V CB -0.904 30.980 31.823 0.101 0.000 0.743 199 V HN 2.302 nan 8.190 nan 0.000 0.492 200 G N 1.066 109.876 108.800 0.016 0.000 2.565 200 G HA2 -0.293 3.677 3.960 0.017 0.000 0.295 200 G HA3 -0.293 3.677 3.960 0.017 0.000 0.295 200 G C -0.181 174.747 174.900 0.047 0.000 1.165 200 G CA 0.417 45.536 45.100 0.031 0.000 0.977 200 G HN 0.624 nan 8.290 nan 0.000 0.546 201 L N 1.463 122.718 121.223 0.053 0.000 2.379 201 L HA 0.570 4.920 4.340 0.017 0.000 0.269 201 L C 1.684 178.589 176.870 0.058 0.000 1.084 201 L CA 0.670 55.541 54.840 0.052 0.000 0.802 201 L CB 1.309 43.395 42.059 0.046 0.000 1.175 201 L HN 2.179 nan 8.230 nan 0.000 0.448 202 G N 1.540 110.369 108.800 0.048 0.000 2.176 202 G HA2 -0.302 3.668 3.960 0.017 0.000 0.232 202 G HA3 -0.302 3.668 3.960 0.017 0.000 0.232 202 G C -0.035 174.884 174.900 0.031 0.000 0.986 202 G CA -0.437 44.679 45.100 0.026 0.000 0.643 202 G HN 0.410 nan 8.290 nan 0.000 0.522 203 F N 2.750 122.677 119.950 -0.039 0.000 2.538 203 F HA 0.453 4.990 4.527 0.017 0.000 0.371 203 F C 0.754 176.513 175.800 -0.067 0.000 1.087 203 F CA -0.424 57.555 58.000 -0.035 0.000 1.250 203 F CB 0.652 39.646 39.000 -0.011 0.000 1.110 203 F HN 0.058 nan 8.300 nan 0.000 0.570 204 E N 7.578 127.503 120.200 -0.460 0.000 2.220 204 E HA 0.024 4.384 4.350 0.017 0.000 0.272 204 E C 1.020 177.569 176.600 -0.085 0.000 1.099 204 E CA 0.194 56.440 56.400 -0.256 0.000 0.907 204 E CB 0.759 30.277 29.700 -0.304 0.000 1.022 204 E HN 0.803 nan 8.360 nan 0.000 0.428 205 L N 1.887 123.077 121.223 -0.055 0.000 2.217 205 L HA -0.178 4.172 4.340 0.017 0.000 0.211 205 L C 2.067 178.866 176.870 -0.119 0.000 1.107 205 L CA 0.638 55.427 54.840 -0.086 0.000 0.783 205 L CB -0.186 41.710 42.059 -0.271 0.000 0.919 205 L HN 0.318 nan 8.230 nan 0.000 0.442 206 Q N 0.392 120.123 119.800 -0.116 0.000 2.368 206 Q HA -0.159 4.191 4.340 0.017 0.000 0.210 206 Q C 2.137 178.088 176.000 -0.082 0.000 0.982 206 Q CA 1.138 56.885 55.803 -0.093 0.000 0.884 206 Q CB -0.215 28.477 28.738 -0.077 0.000 0.933 206 Q HN 0.532 nan 8.270 nan 0.000 0.460 207 R N -0.367 120.090 120.500 -0.071 0.000 2.189 207 R HA 0.083 4.433 4.340 0.017 0.000 0.218 207 R C 0.381 176.634 176.300 -0.079 0.000 1.074 207 R CA 0.355 56.422 56.100 -0.055 0.000 0.991 207 R CB 0.146 30.421 30.300 -0.042 0.000 0.883 207 R HN 0.124 nan 8.270 nan 0.000 0.457 208 L N 1.346 122.503 121.223 -0.111 0.000 2.280 208 L HA 0.335 4.685 4.340 0.017 0.000 0.287 208 L C -0.496 176.235 176.870 -0.231 0.000 1.023 208 L CA -0.403 54.272 54.840 -0.275 0.000 0.819 208 L CB 1.623 43.508 42.059 -0.289 0.000 1.212 208 L HN -0.007 nan 8.230 nan 0.000 0.420 209 E N 3.538 123.553 120.200 -0.308 0.000 2.220 209 E HA 0.433 4.793 4.350 0.017 0.000 0.256 209 E C -1.472 174.943 176.600 -0.309 0.000 0.881 209 E CA -0.570 55.709 56.400 -0.201 0.000 0.766 209 E CB 1.127 30.736 29.700 -0.151 0.000 1.187 209 E HN 0.296 nan 8.360 nan 0.000 0.419 210 F N 2.326 122.182 119.950 -0.156 0.000 2.399 210 F HA 0.237 4.775 4.527 0.018 0.000 0.334 210 F C 0.467 176.202 175.800 -0.109 0.000 1.097 210 F CA -0.632 57.274 58.000 -0.156 0.000 1.076 210 F CB 1.235 40.070 39.000 -0.275 0.000 1.162 210 F HN 0.386 nan 8.300 nan 0.000 0.495 211 D N 3.635 124.112 120.400 0.128 0.000 2.485 211 D HA 0.279 4.929 4.640 0.017 0.000 0.229 211 D C -0.991 175.365 176.300 0.092 0.000 1.101 211 D CA -0.447 53.600 54.000 0.079 0.000 0.906 211 D CB 0.374 41.244 40.800 0.117 0.000 1.019 211 D HN 0.169 nan 8.370 nan 0.000 0.516 212 L N 2.603 123.849 121.223 0.039 0.000 2.477 212 L HA 0.302 4.652 4.340 0.017 0.000 0.272 212 L C 0.495 177.386 176.870 0.034 0.000 1.157 212 L CA 0.410 55.258 54.840 0.013 0.000 0.889 212 L CB 0.917 42.941 42.059 -0.057 0.000 1.158 212 L HN 0.301 nan 8.230 nan 0.000 0.473 213 S N 4.929 120.662 115.700 0.054 0.000 2.546 213 S HA 0.763 5.243 4.470 0.017 0.000 0.272 213 S C -2.787 171.854 174.600 0.068 0.000 1.140 213 S CA -1.187 57.050 58.200 0.062 0.000 0.920 213 S CB 1.848 65.100 63.200 0.087 0.000 1.083 213 S HN 0.326 nan 8.310 nan 0.000 0.476 214 P HA 0.266 nan 4.420 nan 0.000 0.276 214 P C 0.736 178.032 177.300 -0.006 0.000 1.261 214 P CA -0.593 62.523 63.100 0.027 0.000 0.800 214 P CB 0.501 32.224 31.700 0.037 0.000 1.066 215 L N -0.162 121.091 121.223 0.051 0.000 2.046 215 L HA -0.010 4.340 4.340 0.017 0.000 0.208 215 L C 1.319 178.234 176.870 0.075 0.000 1.077 215 L CA 1.635 56.550 54.840 0.124 0.000 0.747 215 L CB -1.245 40.948 42.059 0.224 0.000 0.896 215 L HN 0.547 nan 8.230 nan 0.000 0.432 216 N N 0.084 118.806 118.700 0.036 0.000 2.408 216 N HA 0.266 5.016 4.740 0.017 0.000 0.280 216 N C -1.281 174.155 175.510 -0.124 0.000 1.002 216 N CA -0.324 52.723 53.050 -0.006 0.000 0.907 216 N CB 0.996 39.517 38.487 0.057 0.000 1.161 216 N HN 0.023 nan 8.380 nan 0.000 0.488 217 L N 2.549 123.684 121.223 -0.146 0.000 2.317 217 L HA 0.435 4.785 4.340 0.017 0.000 0.281 217 L C -0.418 176.456 176.870 0.007 0.000 1.024 217 L CA -0.914 53.754 54.840 -0.287 0.000 0.810 217 L CB 1.658 43.601 42.059 -0.194 0.000 1.240 217 L HN 0.451 nan 8.230 nan 0.000 0.427 218 D N 2.225 122.743 120.400 0.198 0.000 2.272 218 D HA 0.417 5.067 4.640 0.017 0.000 0.247 218 D C 0.223 176.627 176.300 0.174 0.000 0.990 218 D CA -0.526 53.574 54.000 0.166 0.000 0.931 218 D CB 1.989 42.890 40.800 0.167 0.000 1.195 218 D HN 0.081 nan 8.370 nan 0.000 0.477 219 I N 0.426 121.034 120.570 0.063 0.000 2.872 219 I HA 0.147 4.327 4.170 0.017 0.000 0.291 219 I C 1.751 177.900 176.117 0.054 0.000 1.216 219 I CA 0.567 61.885 61.300 0.029 0.000 1.424 219 I CB -0.366 37.625 38.000 -0.015 0.000 1.351 219 I HN 0.780 nan 8.210 nan 0.000 0.592 220 G N 4.372 113.196 108.800 0.040 0.000 2.132 220 G HA2 -0.212 3.758 3.960 0.017 0.000 0.234 220 G HA3 -0.212 3.758 3.960 0.017 0.000 0.234 220 G C 0.106 175.002 174.900 -0.006 0.000 0.989 220 G CA -0.269 44.844 45.100 0.022 0.000 0.676 220 G HN 0.633 nan 8.290 nan 0.000 0.522 221 Q N -0.943 118.841 119.800 -0.027 0.000 2.379 221 Q HA 0.578 4.928 4.340 0.017 0.000 0.278 221 Q C -0.621 175.274 176.000 -0.175 0.000 1.068 221 Q CA -0.910 54.779 55.803 -0.191 0.000 0.816 221 Q CB 3.153 31.588 28.738 -0.506 0.000 1.387 221 Q HN 0.167 nan 8.270 nan 0.000 0.413 222 V N 2.415 122.231 119.914 -0.163 0.000 2.465 222 V HA 0.347 4.477 4.120 0.017 0.000 0.279 222 V C -1.018 174.970 176.094 -0.176 0.000 1.045 222 V CA -0.325 61.950 62.300 -0.042 0.000 0.938 222 V CB 0.324 32.166 31.823 0.032 0.000 0.986 222 V HN 0.591 nan 8.190 nan 0.000 0.467 223 Y N 3.241 123.609 120.300 0.113 0.000 2.377 223 Y HA 0.510 5.070 4.550 0.016 0.000 0.339 223 Y C 0.722 176.696 175.900 0.124 0.000 1.011 223 Y CA -0.739 57.426 58.100 0.109 0.000 1.093 223 Y CB 1.901 40.428 38.460 0.112 0.000 1.201 223 Y HN 0.519 nan 8.280 nan 0.000 0.455 224 K N 1.097 121.649 120.400 0.253 0.000 2.619 224 K HA 0.161 4.491 4.320 0.017 0.000 0.201 224 K C 0.175 176.894 176.600 0.198 0.000 1.090 224 K CA 0.004 56.412 56.287 0.202 0.000 1.063 224 K CB 0.856 33.432 32.500 0.128 0.000 0.810 224 K HN 0.538 nan 8.250 nan 0.000 0.506 225 E N 0.574 120.900 120.200 0.211 0.000 2.476 225 E HA 0.050 4.410 4.350 0.017 0.000 0.199 225 E C -0.008 176.704 176.600 0.188 0.000 1.021 225 E CA 0.332 56.839 56.400 0.178 0.000 0.907 225 E CB 0.631 30.425 29.700 0.157 0.000 0.974 225 E HN 0.052 nan 8.360 nan 0.000 0.489 226 T N 2.046 116.731 114.554 0.218 0.000 2.916 226 T HA 0.207 4.567 4.350 0.017 0.000 0.303 226 T C 0.399 175.272 174.700 0.288 0.000 1.025 226 T CA 0.275 62.503 62.100 0.214 0.000 1.142 226 T CB 0.761 69.729 68.868 0.167 0.000 0.947 226 T HN -0.047 nan 8.240 nan 0.000 0.544 227 R N 1.416 122.054 120.500 0.230 0.000 2.778 227 R HA 0.649 4.999 4.340 0.017 0.000 0.277 227 R C -1.128 175.198 176.300 0.043 0.000 0.977 227 R CA -1.048 55.166 56.100 0.190 0.000 0.950 227 R CB 1.504 31.884 30.300 0.133 0.000 1.165 227 R HN 0.339 nan 8.270 nan 0.000 0.474 228 L N 2.119 123.269 121.223 -0.120 0.000 2.322 228 L HA 0.527 4.877 4.340 0.017 0.000 0.281 228 L C -1.571 175.051 176.870 -0.414 0.000 1.014 228 L CA -0.133 54.385 54.840 -0.535 0.000 0.815 228 L CB 1.031 42.715 42.059 -0.624 0.000 1.247 228 L HN 0.465 nan 8.230 nan 0.000 0.421 229 F N 5.774 125.471 119.950 -0.421 0.000 2.444 229 F HA 0.533 5.070 4.527 0.016 0.000 0.342 229 F C -0.441 175.164 175.800 -0.324 0.000 1.121 229 F CA -0.688 57.151 58.000 -0.269 0.000 0.997 229 F CB 1.804 40.690 39.000 -0.191 0.000 1.130 229 F HN 0.360 nan 8.300 nan 0.000 0.454 230 L N 4.755 125.902 121.223 -0.127 0.000 2.305 230 L HA 0.490 4.840 4.340 0.017 0.000 0.284 230 L C -0.238 176.610 176.870 -0.037 0.000 1.013 230 L CA -0.307 54.450 54.840 -0.139 0.000 0.819 230 L CB 0.730 42.694 42.059 -0.158 0.000 1.227 230 L HN 0.621 nan 8.230 nan 0.000 0.417 231 D N 4.465 124.845 120.400 -0.033 0.000 2.751 231 D HA -0.197 4.453 4.640 0.017 0.000 0.233 231 D C 1.078 177.384 176.300 0.009 0.000 1.149 231 D CA 1.542 55.533 54.000 -0.015 0.000 0.682 231 D CB -1.179 39.617 40.800 -0.007 0.000 1.068 231 D HN 1.269 nan 8.370 nan 0.000 0.429 232 G N -0.394 108.425 108.800 0.032 0.000 2.162 232 G HA2 -0.345 3.625 3.960 0.017 0.000 0.260 232 G HA3 -0.345 3.625 3.960 0.017 0.000 0.260 232 G C 0.097 175.097 174.900 0.167 0.000 0.976 232 G CA 0.693 45.837 45.100 0.073 0.000 0.655 232 G HN 0.529 nan 8.290 nan 0.000 0.533 233 E N -0.184 120.101 120.200 0.142 0.000 2.266 233 E HA 0.471 4.831 4.350 0.017 0.000 0.268 233 E C -0.193 176.354 176.600 -0.088 0.000 0.879 233 E CA -0.767 55.692 56.400 0.098 0.000 0.762 233 E CB 1.207 30.926 29.700 0.031 0.000 1.199 233 E HN 0.286 nan 8.360 nan 0.000 0.422 234 E N 2.592 122.584 120.200 -0.347 0.000 2.366 234 E HA -0.047 4.313 4.350 0.017 0.000 0.266 234 E C -0.647 175.742 176.600 -0.352 0.000 1.015 234 E CA 0.082 55.984 56.400 -0.830 0.000 0.906 234 E CB 0.590 29.781 29.700 -0.847 0.000 0.979 234 E HN 0.314 nan 8.360 nan 0.000 0.443 235 E N 4.611 124.649 120.200 -0.271 0.000 1.924 235 E HA 0.029 4.389 4.350 0.017 0.000 0.261 235 E C 0.007 176.631 176.600 0.040 0.000 1.088 235 E CA -0.023 56.369 56.400 -0.012 0.000 0.909 235 E CB 0.784 30.563 29.700 0.131 0.000 1.112 235 E HN 0.450 nan 8.360 nan 0.000 0.425 236 K N 0.337 120.728 120.400 -0.015 0.000 2.439 236 K HA -0.070 4.260 4.320 0.017 0.000 0.197 236 K C 1.376 177.977 176.600 0.001 0.000 1.041 236 K CA 0.490 56.766 56.287 -0.017 0.000 0.970 236 K CB 0.438 32.914 32.500 -0.040 0.000 0.773 236 K HN 0.070 nan 8.250 nan 0.000 0.479 237 E N -0.590 119.613 120.200 0.005 0.000 2.481 237 E HA -0.039 4.321 4.350 0.017 0.000 0.195 237 E C -0.426 176.050 176.600 -0.207 0.000 1.047 237 E CA 0.319 56.652 56.400 -0.112 0.000 0.867 237 E CB -0.141 29.455 29.700 -0.173 0.000 0.858 237 E HN 0.319 nan 8.360 nan 0.000 0.513 238 W N 0.172 121.431 121.300 -0.068 0.000 2.469 238 W HA 0.675 5.345 4.660 0.016 0.000 0.320 238 W C 0.175 176.554 176.519 -0.234 0.000 1.086 238 W CA -0.575 56.676 57.345 -0.158 0.000 1.211 238 W CB 1.325 30.762 29.460 -0.038 0.000 1.298 238 W HN 0.078 nan 8.180 nan 0.000 0.525 239 A N 2.960 125.666 122.820 -0.191 0.000 2.423 239 A HA 0.941 5.271 4.320 0.017 0.000 0.304 239 A C -1.892 175.380 177.584 -0.520 0.000 1.104 239 A CA -0.656 51.273 52.037 -0.180 0.000 0.757 239 A CB 1.020 19.988 19.000 -0.054 0.000 1.313 239 A HN 0.461 nan 8.150 nan 0.000 0.423 240 F N -0.034 120.044 119.950 0.213 0.000 2.556 240 F HA 0.498 5.035 4.527 0.016 0.000 0.314 240 F C 0.081 175.982 175.800 0.168 0.000 1.106 240 F CA -0.219 57.905 58.000 0.207 0.000 0.911 240 F CB 2.487 41.623 39.000 0.227 0.000 1.190 240 F HN 0.578 nan 8.300 nan 0.000 0.448 241 E N 2.063 122.443 120.200 0.299 0.000 2.176 241 E HA 0.420 4.780 4.350 0.017 0.000 0.267 241 E C -1.235 175.537 176.600 0.286 0.000 0.893 241 E CA -0.815 55.737 56.400 0.253 0.000 0.761 241 E CB 2.053 31.866 29.700 0.188 0.000 1.133 241 E HN 0.554 nan 8.360 nan 0.000 0.409 242 E N 1.570 121.949 120.200 0.299 0.000 2.187 242 E HA 0.475 4.835 4.350 0.017 0.000 0.268 242 E C -1.014 175.801 176.600 0.358 0.000 0.896 242 E CA -0.662 55.916 56.400 0.298 0.000 0.766 242 E CB 1.913 31.763 29.700 0.250 0.000 1.142 242 E HN 0.506 nan 8.360 nan 0.000 0.408 243 S N 2.007 117.883 115.700 0.294 0.000 2.607 243 S HA 0.508 4.988 4.470 0.017 0.000 0.273 243 S C -0.902 173.774 174.600 0.126 0.000 1.148 243 S CA -1.223 57.130 58.200 0.256 0.000 0.833 243 S CB 1.560 64.894 63.200 0.223 0.000 1.130 243 S HN 0.319 nan 8.310 nan 0.000 0.470 244 K N 1.491 121.913 120.400 0.037 0.000 2.316 244 K HA 0.371 4.701 4.320 0.017 0.000 0.267 244 K C 1.330 177.843 176.600 -0.146 0.000 1.025 244 K CA -0.464 55.734 56.287 -0.147 0.000 0.896 244 K CB 1.015 33.386 32.500 -0.216 0.000 1.124 244 K HN 0.619 nan 8.250 nan 0.000 0.451 245 I N -1.599 118.833 120.570 -0.231 0.000 2.315 245 I HA -0.130 4.050 4.170 0.017 0.000 0.248 245 I C 0.618 176.582 176.117 -0.255 0.000 1.117 245 I CA 0.956 62.061 61.300 -0.325 0.000 1.404 245 I CB -1.189 36.414 38.000 -0.662 0.000 1.071 245 I HN 0.744 nan 8.210 nan 0.000 0.419 246 D N -1.447 118.840 120.400 -0.189 0.000 2.867 246 D HA 0.525 5.175 4.640 0.017 0.000 0.308 246 D C 1.269 177.442 176.300 -0.212 0.000 1.202 246 D CA 0.153 54.078 54.000 -0.125 0.000 1.035 246 D CB 0.381 41.173 40.800 -0.012 0.000 1.427 246 D HN 0.137 nan 8.370 nan 0.000 0.570 247 E N -1.124 118.867 120.200 -0.348 0.000 2.267 247 E HA -0.172 4.188 4.350 0.017 0.000 0.197 247 E C 1.074 177.296 176.600 -0.631 0.000 0.998 247 E CA 1.701 57.767 56.400 -0.557 0.000 0.830 247 E CB -1.004 28.273 29.700 -0.707 0.000 0.751 247 E HN 0.572 nan 8.360 nan 0.000 0.491 248 H N -1.964 117.087 119.070 -0.032 0.000 3.058 248 H HA 0.273 4.839 4.556 0.017 0.000 0.266 248 H C -0.478 174.663 175.328 -0.312 0.000 1.135 248 H CA -0.200 55.775 56.048 -0.121 0.000 1.174 248 H CB 0.225 29.957 29.762 -0.051 0.000 1.581 248 H HN 0.511 nan 8.280 nan 0.000 0.553 249 H N -0.119 118.844 119.070 -0.178 0.000 2.539 249 H HA 0.316 4.884 4.556 0.020 0.000 0.332 249 H C -0.970 174.188 175.328 -0.284 0.000 1.031 249 H CA -0.417 55.550 56.048 -0.136 0.000 1.206 249 H CB 0.707 30.431 29.762 -0.064 0.000 1.446 249 H HN -0.065 nan 8.280 nan 0.000 0.496 250 F N 2.336 122.306 119.950 0.034 0.000 2.421 250 F HA 0.482 5.021 4.527 0.020 0.000 0.337 250 F C -0.149 175.644 175.800 -0.011 0.000 1.105 250 F CA -0.768 57.236 58.000 0.006 0.000 1.049 250 F CB 1.316 40.321 39.000 0.009 0.000 1.139 250 F HN 0.194 nan 8.300 nan 0.000 0.479 251 V N 2.549 122.549 119.914 0.142 0.000 2.604 251 V HA 0.842 4.972 4.120 0.017 0.000 0.305 251 V C -0.503 175.678 176.094 0.145 0.000 1.043 251 V CA -0.987 61.343 62.300 0.049 0.000 0.888 251 V CB 1.579 33.258 31.823 -0.240 0.000 0.995 251 V HN 0.866 nan 8.190 nan 0.000 0.429 252 A N 3.948 126.861 122.820 0.156 0.000 2.343 252 A HA 0.870 5.200 4.320 0.017 0.000 0.308 252 A C -0.988 176.740 177.584 0.239 0.000 1.092 252 A CA -0.549 51.604 52.037 0.193 0.000 0.751 252 A CB 1.656 20.727 19.000 0.119 0.000 1.203 252 A HN 0.686 nan 8.150 nan 0.000 0.452 253 V N 1.789 121.873 119.914 0.283 0.000 2.417 253 V HA 0.706 4.836 4.120 0.017 0.000 0.291 253 V C 0.510 176.762 176.094 0.263 0.000 1.024 253 V CA -0.330 62.120 62.300 0.250 0.000 0.861 253 V CB 1.387 33.336 31.823 0.210 0.000 0.985 253 V HN 1.181 nan 8.190 nan 0.000 0.436 254 A N 6.080 129.050 122.820 0.249 0.000 2.317 254 A HA 0.944 5.274 4.320 0.017 0.000 0.327 254 A C -0.914 176.740 177.584 0.118 0.000 1.178 254 A CA -0.493 51.640 52.037 0.161 0.000 0.817 254 A CB 0.738 19.982 19.000 0.405 0.000 1.189 254 A HN 0.801 nan 8.150 nan 0.000 0.489 255 L N 2.175 123.381 121.223 -0.029 0.000 2.438 255 L HA 0.563 4.913 4.340 0.017 0.000 0.270 255 L C 0.103 176.718 176.870 -0.425 0.000 0.972 255 L CA -0.396 54.346 54.840 -0.163 0.000 0.831 255 L CB 1.992 43.956 42.059 -0.158 0.000 1.273 255 L HN 0.812 nan 8.230 nan 0.000 0.405 256 R N 2.475 122.509 120.500 -0.777 0.000 2.338 256 R HA 0.664 5.014 4.340 0.017 0.000 0.317 256 R C -0.016 175.920 176.300 -0.607 0.000 0.968 256 R CA -0.332 55.071 56.100 -1.162 0.000 0.849 256 R CB 1.362 30.590 30.300 -1.786 0.000 1.128 256 R HN 0.674 nan 8.270 nan 0.000 0.448 275 T N 0.524 115.067 114.554 -0.018 0.000 2.733 275 T HA 0.436 4.796 4.350 0.017 0.000 0.294 275 T C -0.256 174.427 174.700 -0.028 0.000 0.956 275 T CA -0.386 61.698 62.100 -0.027 0.000 0.987 275 T CB 2.164 71.013 68.868 -0.032 0.000 0.920 275 T HN -0.085 nan 8.240 nan 0.000 0.470 276 Q N 2.398 122.179 119.800 -0.032 0.000 2.347 276 Q HA 0.308 4.658 4.340 0.017 0.000 0.262 276 Q C 0.033 175.998 176.000 -0.058 0.000 0.980 276 Q CA -0.652 55.132 55.803 -0.032 0.000 0.867 276 Q CB 1.023 29.751 28.738 -0.017 0.000 1.242 276 Q HN 0.483 nan 8.270 nan 0.000 0.453 277 R N 1.922 122.387 120.500 -0.059 0.000 2.476 277 R HA 0.207 4.557 4.340 0.017 0.000 0.276 277 R C -0.004 176.234 176.300 -0.103 0.000 0.941 277 R CA -0.024 56.017 56.100 -0.100 0.000 1.088 277 R CB 0.724 30.991 30.300 -0.055 0.000 1.216 277 R HN 0.611 nan 8.270 nan 0.000 0.533 278 Q N 0.140 119.921 119.800 -0.032 0.000 2.394 278 Q HA 0.177 4.527 4.340 0.017 0.000 0.248 278 Q C -0.627 175.381 176.000 0.013 0.000 0.992 278 Q CA 0.154 55.988 55.803 0.052 0.000 0.888 278 Q CB 0.563 29.341 28.738 0.066 0.000 1.257 278 Q HN -0.039 nan 8.270 nan 0.000 0.462 279 F N 0.644 120.622 119.950 0.047 0.000 2.427 279 F HA 0.129 4.663 4.527 0.012 0.000 0.352 279 F C 0.675 176.536 175.800 0.100 0.000 1.100 279 F CA -0.071 57.978 58.000 0.082 0.000 1.191 279 F CB 1.210 40.240 39.000 0.050 0.000 1.128 279 F HN 0.297 nan 8.300 nan 0.000 0.533 280 T N 5.493 120.216 114.554 0.281 0.000 2.806 280 T HA 0.439 4.799 4.350 0.017 0.000 0.290 280 T C 0.066 174.903 174.700 0.228 0.000 0.966 280 T CA -0.355 61.882 62.100 0.227 0.000 1.060 280 T CB 0.423 69.424 68.868 0.222 0.000 0.927 280 T HN 0.287 nan 8.240 nan 0.000 0.485 281 I N 4.523 125.184 120.570 0.152 0.000 2.304 281 I HA 0.316 4.496 4.170 0.017 0.000 0.291 281 I C -0.040 176.133 176.117 0.094 0.000 1.018 281 I CA -0.507 60.883 61.300 0.149 0.000 1.260 281 I CB 0.761 38.836 38.000 0.126 0.000 1.390 281 I HN 0.355 nan 8.210 nan 0.000 0.475 282 L N 6.273 127.561 121.223 0.110 0.000 2.387 282 L HA 0.444 4.794 4.340 0.017 0.000 0.266 282 L C -0.050 176.935 176.870 0.191 0.000 1.059 282 L CA -0.791 54.075 54.840 0.043 0.000 0.801 282 L CB 1.246 43.244 42.059 -0.101 0.000 1.223 282 L HN 0.640 nan 8.230 nan 0.000 0.456 283 N N -0.780 117.994 118.700 0.123 0.000 2.592 283 N HA 0.174 4.924 4.740 0.017 0.000 0.292 283 N C 0.294 175.918 175.510 0.190 0.000 1.260 283 N CA -0.711 52.475 53.050 0.227 0.000 0.910 283 N CB 0.352 38.920 38.487 0.135 0.000 1.257 283 N HN 0.492 nan 8.380 nan 0.000 0.569 284 F N 0.631 120.622 119.950 0.068 0.000 2.171 284 F HA -0.009 4.523 4.527 0.009 0.000 0.300 284 F C 1.302 177.025 175.800 -0.128 0.000 1.090 284 F CA 1.463 59.364 58.000 -0.165 0.000 1.293 284 F CB -0.630 38.342 39.000 -0.046 0.000 1.013 284 F HN 0.529 nan 8.300 nan 0.000 0.486 285 N N 0.712 119.352 118.700 -0.100 0.000 2.094 285 N HA -0.213 4.537 4.740 0.017 0.000 0.191 285 N C 1.380 176.719 175.510 -0.284 0.000 1.023 285 N CA 1.807 54.728 53.050 -0.216 0.000 0.857 285 N CB -0.459 37.992 38.487 -0.060 0.000 1.013 285 N HN 0.316 nan 8.380 nan 0.000 0.426 286 D N 0.439 120.705 120.400 -0.224 0.000 2.144 286 D HA -0.088 4.562 4.640 0.017 0.000 0.199 286 D C 1.953 178.050 176.300 -0.338 0.000 0.984 286 D CA 0.630 54.475 54.000 -0.258 0.000 0.834 286 D CB -0.379 40.276 40.800 -0.242 0.000 0.955 286 D HN 0.292 nan 8.370 nan 0.000 0.465 287 L N 0.021 121.001 121.223 -0.405 0.000 2.127 287 L HA -0.112 4.238 4.340 0.017 0.000 0.211 287 L C 1.983 178.628 176.870 -0.376 0.000 1.089 287 L CA 0.766 55.361 54.840 -0.409 0.000 0.757 287 L CB -0.303 41.426 42.059 -0.549 0.000 0.899 287 L HN 0.027 nan 8.230 nan 0.000 0.434 288 M N -0.551 118.714 119.600 -0.558 0.000 2.505 288 M HA 0.033 4.523 4.480 0.017 0.000 0.230 288 M C 2.265 178.291 176.300 -0.457 0.000 1.153 288 M CA 0.431 55.376 55.300 -0.591 0.000 0.997 288 M CB -0.722 31.419 32.600 -0.765 0.000 1.606 288 M HN 0.290 nan 8.290 nan 0.000 0.481 289 S N -0.312 115.190 115.700 -0.330 0.000 2.368 289 S HA -0.069 4.411 4.470 0.017 0.000 0.225 289 S C 1.644 176.109 174.600 -0.225 0.000 1.030 289 S CA 1.472 59.530 58.200 -0.237 0.000 0.999 289 S CB -0.292 62.806 63.200 -0.170 0.000 0.844 289 S HN 0.415 nan 8.310 nan 0.000 0.459 290 S N 1.313 116.882 115.700 -0.220 0.000 2.568 290 S HA 0.653 5.133 4.470 0.017 0.000 0.232 290 S C 0.526 174.760 174.600 -0.610 0.000 0.975 290 S CA -0.056 58.033 58.200 -0.186 0.000 0.949 290 S CB 0.268 63.552 63.200 0.139 0.000 0.829 290 S HN 0.771 nan 8.310 nan 0.000 0.479 291 A N 1.259 123.393 122.820 -1.144 0.000 2.386 291 A HA 0.681 5.011 4.320 0.017 0.000 0.248 291 A C -0.158 176.749 177.584 -1.128 0.000 1.082 291 A CA -0.198 50.616 52.037 -2.039 0.000 0.789 291 A CB 0.589 18.650 19.000 -1.564 0.000 1.025 291 A HN 0.276 nan 8.150 nan 0.000 0.490 292 V N 2.739 121.976 119.914 -1.129 0.000 3.012 292 V HA 0.526 4.656 4.120 0.017 0.000 0.307 292 V C -2.602 173.332 176.094 -0.266 0.000 1.166 292 V CA -1.860 60.154 62.300 -0.478 0.000 0.974 292 V CB 2.691 34.342 31.823 -0.287 0.000 1.040 292 V HN 0.815 nan 8.190 nan 0.000 0.428 293 P HA 0.344 nan 4.420 nan 0.000 0.271 293 P C 0.126 177.416 177.300 -0.016 0.000 1.216 293 P CA 0.103 63.160 63.100 -0.071 0.000 0.776 293 P CB 0.525 32.184 31.700 -0.068 0.000 0.881 294 M N -0.150 119.462 119.600 0.019 0.000 2.470 294 M HA 0.094 4.584 4.480 0.017 0.000 0.262 294 M C 0.586 176.889 176.300 0.005 0.000 1.211 294 M CA 0.550 55.868 55.300 0.030 0.000 1.125 294 M CB 0.325 32.970 32.600 0.075 0.000 1.480 294 M HN 0.352 nan 8.290 nan 0.000 0.541 295 T N -1.135 113.411 114.554 -0.012 0.000 2.924 295 T HA 0.611 4.971 4.350 0.017 0.000 0.291 295 T C -2.909 171.774 174.700 -0.029 0.000 1.045 295 T CA -2.049 60.038 62.100 -0.022 0.000 1.015 295 T CB 1.754 70.599 68.868 -0.038 0.000 1.103 295 T HN -0.214 nan 8.240 nan 0.000 0.496 296 P HA 0.171 nan 4.420 nan 0.000 0.270 296 P C -0.082 177.204 177.300 -0.023 0.000 1.223 296 P CA -0.464 62.626 63.100 -0.017 0.000 0.785 296 P CB 0.311 32.009 31.700 -0.004 0.000 0.923 297 E N 1.558 121.750 120.200 -0.015 0.000 2.465 297 E HA -0.080 4.280 4.350 0.017 0.000 0.260 297 E C -0.617 175.997 176.600 0.023 0.000 0.980 297 E CA 0.538 56.934 56.400 -0.006 0.000 0.927 297 E CB 0.148 29.849 29.700 0.001 0.000 0.934 297 E HN 0.271 nan 8.360 nan 0.000 0.459 298 D N 5.876 126.301 120.400 0.041 0.000 2.446 298 D HA 0.228 4.878 4.640 0.017 0.000 0.251 298 D C -2.067 174.373 176.300 0.233 0.000 1.137 298 D CA -2.241 51.828 54.000 0.116 0.000 0.890 298 D CB 1.516 42.364 40.800 0.080 0.000 1.071 298 D HN 0.214 nan 8.370 nan 0.000 0.528 299 P HA -0.104 nan 4.420 nan 0.000 0.222 299 P C 1.409 178.876 177.300 0.279 0.000 1.147 299 P CA 0.718 63.957 63.100 0.231 0.000 0.790 299 P CB 0.229 32.020 31.700 0.151 0.000 0.780 300 S N -1.439 114.406 115.700 0.242 0.000 2.419 300 S HA -0.142 4.338 4.470 0.017 0.000 0.233 300 S C 1.632 176.298 174.600 0.111 0.000 1.016 300 S CA 0.892 59.179 58.200 0.145 0.000 0.974 300 S CB -1.746 61.517 63.200 0.105 0.000 0.786 300 S HN 0.064 nan 8.310 nan 0.000 0.492 301 F N 0.804 120.867 119.950 0.189 0.000 2.802 301 F HA 0.288 4.825 4.527 0.016 0.000 0.300 301 F C 1.157 177.297 175.800 0.566 0.000 1.168 301 F CA -0.214 57.982 58.000 0.328 0.000 1.433 301 F CB 0.153 39.373 39.000 0.365 0.000 1.115 301 F HN 0.373 nan 8.300 nan 0.000 0.582 302 W N 1.181 122.686 121.300 0.341 0.000 2.496 302 W HA 0.244 4.912 4.660 0.014 0.000 0.327 302 W C 0.132 176.708 176.519 0.096 0.000 1.086 302 W CA -0.701 56.806 57.345 0.270 0.000 1.222 302 W CB 1.027 30.626 29.460 0.233 0.000 1.304 302 W HN -0.030 nan 8.180 nan 0.000 0.547 303 D N 3.075 123.061 120.400 -0.690 0.000 2.907 303 D HA -0.235 4.415 4.640 0.017 0.000 0.226 303 D C 0.422 176.527 176.300 -0.325 0.000 1.141 303 D CA 1.584 55.274 54.000 -0.516 0.000 0.779 303 D CB -1.293 39.358 40.800 -0.248 0.000 1.095 303 D HN 0.406 nan 8.370 nan 0.000 0.430 304 C N -1.522 117.511 119.300 -0.444 0.000 3.386 304 C HA 0.644 5.114 4.460 0.017 0.000 0.279 304 C C 0.276 174.800 174.990 -0.777 0.000 1.508 304 C CA -0.964 57.701 59.018 -0.588 0.000 1.801 304 C CB -1.088 26.221 27.740 -0.719 0.000 2.798 304 C HN 0.094 nan 8.230 nan 0.000 0.605 305 F N 0.655 120.365 119.950 -0.399 0.000 2.561 305 F HA 0.649 5.187 4.527 0.018 0.000 0.321 305 F C 0.636 176.041 175.800 -0.657 0.000 1.065 305 F CA -0.913 56.773 58.000 -0.525 0.000 0.934 305 F CB 0.682 39.299 39.000 -0.638 0.000 1.215 305 F HN 0.089 nan 8.300 nan 0.000 0.471 306 C N 1.414 120.406 119.300 -0.515 0.000 2.422 306 C HA 0.615 5.085 4.460 0.017 0.000 0.364 306 C C -0.420 174.233 174.990 -0.561 0.000 1.251 306 C CA -0.763 57.911 59.018 -0.572 0.000 2.441 306 C CB 0.038 27.215 27.740 -0.938 0.000 2.393 306 C HN 0.528 nan 8.230 nan 0.000 0.606 307 F N -0.267 119.737 119.950 0.091 0.000 2.551 307 F HA 0.363 4.899 4.527 0.016 0.000 0.316 307 F C 1.538 177.527 175.800 0.315 0.000 1.089 307 F CA -0.632 57.496 58.000 0.214 0.000 0.915 307 F CB 1.437 40.449 39.000 0.021 0.000 1.186 307 F HN 0.721 nan 8.300 nan 0.000 0.456 308 T N -2.765 111.993 114.554 0.340 0.000 2.962 308 T HA -0.096 4.264 4.350 0.017 0.000 0.270 308 T C 1.304 176.059 174.700 0.092 0.000 1.088 308 T CA 1.256 63.403 62.100 0.078 0.000 1.127 308 T CB -0.214 68.570 68.868 -0.140 0.000 0.883 308 T HN 0.504 nan 8.240 nan 0.000 0.493 309 E N 1.684 121.953 120.200 0.116 0.000 2.209 309 E HA -0.082 4.278 4.350 0.017 0.000 0.196 309 E C 2.096 178.731 176.600 0.058 0.000 0.993 309 E CA 1.076 57.506 56.400 0.050 0.000 0.819 309 E CB -0.300 29.402 29.700 0.004 0.000 0.745 309 E HN 0.734 nan 8.360 nan 0.000 0.477 310 E N -0.077 120.194 120.200 0.118 0.000 2.347 310 E HA -0.004 4.356 4.350 0.017 0.000 0.196 310 E C 0.680 177.330 176.600 0.084 0.000 1.008 310 E CA 0.441 56.899 56.400 0.098 0.000 0.852 310 E CB -0.055 29.727 29.700 0.136 0.000 0.783 310 E HN 0.400 nan 8.360 nan 0.000 0.505 311 I N -2.430 118.195 120.570 0.092 0.000 2.957 311 I HA 0.490 4.670 4.170 0.017 0.000 0.310 311 I C -2.610 173.525 176.117 0.029 0.000 1.063 311 I CA -3.173 58.167 61.300 0.067 0.000 1.033 311 I CB 1.500 39.559 38.000 0.099 0.000 1.230 311 I HN -0.330 nan 8.210 nan 0.000 0.447 312 P HA 0.375 nan 4.420 nan 0.000 0.282 312 P C -0.579 176.715 177.300 -0.009 0.000 1.262 312 P CA 0.086 63.187 63.100 0.001 0.000 0.773 312 P CB 0.847 32.549 31.700 0.003 0.000 0.879 313 I N 4.651 125.207 120.570 -0.023 0.000 2.436 313 I HA 0.132 4.312 4.170 0.017 0.000 0.289 313 I C 1.306 177.410 176.117 -0.022 0.000 1.083 313 I CA 0.335 61.614 61.300 -0.036 0.000 1.372 313 I CB 0.060 38.030 38.000 -0.050 0.000 1.408 313 I HN 0.290 nan 8.210 nan 0.000 0.516 314 R N 4.605 125.096 120.500 -0.015 0.000 3.176 314 R HA 0.688 5.038 4.340 0.017 0.000 0.247 314 R C -1.006 175.296 176.300 0.004 0.000 1.382 314 R CA -1.325 54.775 56.100 -0.001 0.000 1.040 314 R CB 1.262 31.566 30.300 0.006 0.000 1.426 314 R HN 0.534 nan 8.270 nan 0.000 0.485 315 N N 0.000 118.710 118.700 0.016 0.000 1.763 315 N HA 0.000 4.750 4.740 0.017 0.000 0.220 315 N CA 0.000 53.064 53.050 0.024 0.000 0.885 315 N CB 0.000 38.499 38.487 0.020 0.000 1.341 315 N HN 0.000 nan 8.380 nan 0.000 0.667