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 3n2l_1_A DATA FIRST_RESID 2 DATA SEQUENCE MKAYQREFIE FALEKQVLKF GEFTLKSGRK SPYFFNAGLF NTGRDLARLG DATA SEQUENCE RFYAAALVDS GIEFDVLFGP AYKGIPIATT TAVALADHHD VDTPYCFNRK DATA SEQUENCE EXXXXXXXXN LVGSKLEGRV MLVDDVITAG TAIRESMELI QANKADLAGV DATA SEQUENCE LVAIDRQEKG KGELSAIQEV ERDFGCAVIS IVSLTDLITY LEQQGNNTEH DATA SEQUENCE LEAVKAYRAQ YGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.252 176.300 -0.079 0.000 1.140 2 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 2 M CB 0.000 32.563 32.600 -0.062 0.000 1.302 3 K N 0.877 121.179 120.400 -0.163 0.000 2.180 3 K HA 0.493 4.812 4.320 -0.002 0.000 0.251 3 K C 1.111 177.626 176.600 -0.143 0.000 1.014 3 K CA 0.601 56.796 56.287 -0.154 0.000 0.913 3 K CB 1.123 33.468 32.500 -0.258 0.000 1.008 3 K HN 0.844 nan 8.250 nan 0.000 0.490 4 A N 1.559 124.375 122.820 -0.007 0.000 1.892 4 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 4 A C 2.085 179.746 177.584 0.128 0.000 1.188 4 A CA 2.191 54.272 52.037 0.073 0.000 0.631 4 A CB -1.150 17.922 19.000 0.121 0.000 0.822 4 A HN 0.821 nan 8.150 nan 0.000 0.447 5 Y N -0.187 120.219 120.300 0.177 0.000 2.256 5 Y HA -0.180 4.369 4.550 -0.002 0.000 0.288 5 Y C 2.092 178.109 175.900 0.195 0.000 1.155 5 Y CA 1.620 59.897 58.100 0.295 0.000 1.203 5 Y CB -0.820 37.821 38.460 0.301 0.000 0.980 5 Y HN 0.412 nan 8.280 nan 0.000 0.530 6 Q N 0.520 120.045 119.800 -0.459 0.000 2.083 6 Q HA -0.130 4.209 4.340 -0.002 0.000 0.198 6 Q C 2.432 178.388 176.000 -0.074 0.000 0.969 6 Q CA 1.398 57.021 55.803 -0.301 0.000 0.838 6 Q CB -0.213 28.277 28.738 -0.414 0.000 0.900 6 Q HN 0.611 nan 8.270 nan 0.000 0.436 7 R N 1.341 121.828 120.500 -0.021 0.000 2.075 7 R HA -0.159 4.179 4.340 -0.002 0.000 0.232 7 R C 1.583 177.930 176.300 0.077 0.000 1.126 7 R CA 1.596 57.744 56.100 0.080 0.000 0.963 7 R CB 0.083 30.461 30.300 0.129 0.000 0.858 7 R HN 0.245 nan 8.270 nan 0.000 0.435 8 E N -0.457 119.826 120.200 0.138 0.000 2.208 8 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 8 E C 1.580 178.185 176.600 0.008 0.000 0.988 8 E CA 0.834 57.370 56.400 0.225 0.000 0.828 8 E CB -0.142 29.823 29.700 0.442 0.000 0.763 8 E HN 0.305 nan 8.360 nan 0.000 0.478 9 F N 1.594 121.196 119.950 -0.580 0.000 2.084 9 F HA -0.154 4.372 4.527 -0.002 0.000 0.296 9 F C 1.919 177.549 175.800 -0.283 0.000 1.111 9 F CA 1.303 58.736 58.000 -0.946 0.000 1.224 9 F CB -0.148 38.354 39.000 -0.830 0.000 0.991 9 F HN -0.113 nan 8.300 nan 0.000 0.471 10 I N 0.408 120.834 120.570 -0.239 0.000 2.118 10 I HA -0.334 3.835 4.170 -0.002 0.000 0.241 10 I C 2.330 178.246 176.117 -0.335 0.000 1.070 10 I CA 1.946 63.044 61.300 -0.336 0.000 1.327 10 I CB -0.722 36.995 38.000 -0.472 0.000 1.034 10 I HN 0.237 nan 8.210 nan 0.000 0.405 11 E N 0.395 120.469 120.200 -0.210 0.000 2.085 11 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 11 E C 2.111 178.743 176.600 0.054 0.000 0.994 11 E CA 1.566 57.947 56.400 -0.030 0.000 0.801 11 E CB -0.291 29.469 29.700 0.100 0.000 0.743 11 E HN 0.442 nan 8.360 nan 0.000 0.453 12 F N 1.591 121.478 119.950 -0.106 0.000 2.134 12 F HA -0.105 4.421 4.527 -0.002 0.000 0.299 12 F C 2.145 177.923 175.800 -0.037 0.000 1.097 12 F CA 1.311 59.292 58.000 -0.031 0.000 1.264 12 F CB -0.508 38.517 39.000 0.042 0.000 1.001 12 F HN -0.077 nan 8.300 nan 0.000 0.479 13 A N 0.658 123.222 122.820 -0.425 0.000 1.930 13 A HA -0.078 4.240 4.320 -0.002 0.000 0.217 13 A C 2.381 179.732 177.584 -0.388 0.000 1.175 13 A CA 1.595 53.316 52.037 -0.525 0.000 0.627 13 A CB -1.098 17.549 19.000 -0.588 0.000 0.815 13 A HN 0.496 nan 8.150 nan 0.000 0.443 14 L N -1.000 120.086 121.223 -0.229 0.000 2.027 14 L HA -0.178 4.161 4.340 -0.002 0.000 0.206 14 L C 2.665 179.495 176.870 -0.067 0.000 1.074 14 L CA 1.746 56.519 54.840 -0.113 0.000 0.745 14 L CB -0.450 41.601 42.059 -0.013 0.000 0.898 14 L HN 0.561 nan 8.230 nan 0.000 0.433 15 E N 0.249 120.436 120.200 -0.021 0.000 2.085 15 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 15 E C 1.409 178.002 176.600 -0.013 0.000 0.994 15 E CA 1.117 57.538 56.400 0.034 0.000 0.801 15 E CB 0.273 30.051 29.700 0.130 0.000 0.743 15 E HN 0.190 nan 8.360 nan 0.000 0.453 16 K N 0.266 120.604 120.400 -0.103 0.000 2.458 16 K HA 0.005 4.323 4.320 -0.002 0.000 0.194 16 K C 0.195 176.659 176.600 -0.226 0.000 1.024 16 K CA 0.205 56.407 56.287 -0.142 0.000 1.108 16 K CB 0.595 32.990 32.500 -0.175 0.000 0.846 16 K HN 0.179 nan 8.250 nan 0.000 0.518 17 Q N -1.399 118.280 119.800 -0.203 0.000 2.416 17 Q HA -0.178 4.160 4.340 -0.002 0.000 0.235 17 Q C 1.243 177.054 176.000 -0.315 0.000 0.773 17 Q CA 0.867 56.561 55.803 -0.181 0.000 1.286 17 Q CB -2.779 25.897 28.738 -0.103 0.000 1.556 17 Q HN 0.176 nan 8.270 nan 0.000 0.650 18 V N -0.401 119.160 119.914 -0.588 0.000 2.427 18 V HA -0.081 4.038 4.120 -0.002 0.000 0.248 18 V C 1.145 176.695 176.094 -0.907 0.000 1.051 18 V CA 1.798 63.528 62.300 -0.949 0.000 1.048 18 V CB -0.103 30.728 31.823 -1.653 0.000 0.666 18 V HN 0.337 nan 8.190 nan 0.000 0.456 19 L N 0.487 121.341 121.223 -0.615 0.000 2.329 19 L HA 0.564 4.902 4.340 -0.002 0.000 0.279 19 L C -0.513 176.198 176.870 -0.264 0.000 1.014 19 L CA -0.035 54.558 54.840 -0.411 0.000 0.814 19 L CB 1.412 43.303 42.059 -0.280 0.000 1.257 19 L HN 0.010 nan 8.230 nan 0.000 0.424 20 K N 4.079 124.346 120.400 -0.221 0.000 2.502 20 K HA 0.534 4.852 4.320 -0.002 0.000 0.257 20 K C -1.669 174.898 176.600 -0.055 0.000 0.938 20 K CA -0.488 55.776 56.287 -0.038 0.000 0.819 20 K CB 2.101 34.676 32.500 0.125 0.000 1.333 20 K HN 0.298 nan 8.250 nan 0.000 0.434 21 F N 0.294 120.466 119.950 0.369 0.000 2.507 21 F HA 0.743 5.269 4.527 -0.002 0.000 0.327 21 F C 0.958 176.974 175.800 0.360 0.000 1.068 21 F CA 0.176 58.412 58.000 0.394 0.000 0.965 21 F CB 2.217 41.357 39.000 0.232 0.000 1.192 21 F HN 0.750 nan 8.300 nan 0.000 0.476 22 G N 1.270 110.330 108.800 0.434 0.000 2.293 22 G HA2 0.042 4.001 3.960 -0.002 0.000 0.282 22 G HA3 0.042 4.001 3.960 -0.002 0.000 0.282 22 G C -1.660 173.096 174.900 -0.240 0.000 1.299 22 G CA -1.159 43.947 45.100 0.010 0.000 1.018 22 G HN 0.511 nan 8.290 nan 0.000 0.478 23 E N -0.373 119.519 120.200 -0.514 0.000 2.227 23 E HA 0.604 4.953 4.350 -0.002 0.000 0.282 23 E C -1.310 174.772 176.600 -0.864 0.000 1.015 23 E CA -0.049 56.091 56.400 -0.434 0.000 0.823 23 E CB 1.190 30.741 29.700 -0.249 0.000 1.081 23 E HN 0.280 nan 8.360 nan 0.000 0.396 24 F N 0.377 120.329 119.950 0.004 0.000 2.588 24 F HA 0.173 4.699 4.527 -0.002 0.000 0.314 24 F C 0.196 175.982 175.800 -0.024 0.000 1.134 24 F CA -0.856 57.128 58.000 -0.027 0.000 0.961 24 F CB 2.189 41.182 39.000 -0.012 0.000 1.239 24 F HN 0.167 nan 8.300 nan 0.000 0.448 25 T N 4.929 119.572 114.554 0.148 0.000 2.728 25 T HA 0.563 4.912 4.350 -0.002 0.000 0.296 25 T C -0.413 174.338 174.700 0.086 0.000 0.940 25 T CA -0.369 61.779 62.100 0.081 0.000 1.013 25 T CB -0.021 68.870 68.868 0.038 0.000 0.912 25 T HN 0.489 nan 8.240 nan 0.000 0.484 26 L N 5.479 126.740 121.223 0.063 0.000 2.331 26 L HA 0.376 4.715 4.340 -0.002 0.000 0.278 26 L C 0.911 177.801 176.870 0.034 0.000 1.106 26 L CA -0.548 54.319 54.840 0.046 0.000 0.824 26 L CB 0.857 42.925 42.059 0.016 0.000 1.142 26 L HN 0.591 nan 8.230 nan 0.000 0.443 27 K N 2.927 123.348 120.400 0.035 0.000 2.083 27 K HA 0.119 4.438 4.320 -0.002 0.000 0.246 27 K C -0.176 176.436 176.600 0.021 0.000 1.160 27 K CA 0.100 56.403 56.287 0.026 0.000 1.060 27 K CB 0.035 32.551 32.500 0.027 0.000 1.417 27 K HN 0.707 nan 8.250 nan 0.000 0.329 28 S N -0.154 115.557 115.700 0.018 0.000 4.641 28 S HA 0.100 4.569 4.470 -0.002 0.000 0.042 28 S C 0.577 175.186 174.600 0.014 0.000 0.861 28 S CA -0.447 57.762 58.200 0.015 0.000 0.884 28 S CB -1.118 62.090 63.200 0.013 0.000 0.439 28 S HN 0.809 nan 8.310 nan 0.000 0.797 29 G N 2.828 111.637 108.800 0.015 0.000 5.306 29 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.318 29 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.318 29 G C 0.159 175.069 174.900 0.017 0.000 1.413 29 G CA 0.184 45.293 45.100 0.015 0.000 0.981 29 G HN 0.982 nan 8.290 nan 0.000 0.788 30 R N 1.217 121.728 120.500 0.018 0.000 2.784 30 R HA 0.461 4.799 4.340 -0.002 0.000 0.266 30 R C -0.477 175.839 176.300 0.028 0.000 1.044 30 R CA 0.132 56.245 56.100 0.021 0.000 1.151 30 R CB 0.208 30.521 30.300 0.022 0.000 1.037 30 R HN 0.335 nan 8.270 nan 0.000 0.478 31 K N 0.786 121.206 120.400 0.032 0.000 2.227 31 K HA 0.193 4.511 4.320 -0.002 0.000 0.280 31 K C -0.256 176.377 176.600 0.056 0.000 1.041 31 K CA -0.127 56.185 56.287 0.042 0.000 0.905 31 K CB 1.757 34.275 32.500 0.030 0.000 1.068 31 K HN 0.421 nan 8.250 nan 0.000 0.470 32 S N 2.642 118.390 115.700 0.080 0.000 2.578 32 S HA 0.503 4.971 4.470 -0.002 0.000 0.301 32 S C -2.019 172.691 174.600 0.184 0.000 1.091 32 S CA -1.949 56.302 58.200 0.084 0.000 1.032 32 S CB 0.872 64.044 63.200 -0.046 0.000 1.064 32 S HN 0.454 nan 8.310 nan 0.000 0.508 33 P HA 0.168 nan 4.420 nan 0.000 0.255 33 P C -0.713 176.932 177.300 0.575 0.000 1.248 33 P CA 0.339 63.650 63.100 0.352 0.000 0.807 33 P CB -0.348 31.553 31.700 0.335 0.000 1.150 34 Y N -1.974 118.540 120.300 0.357 0.000 2.588 34 Y HA 0.721 5.270 4.550 -0.002 0.000 0.343 34 Y C -1.791 174.148 175.900 0.065 0.000 1.065 34 Y CA -2.184 56.031 58.100 0.191 0.000 1.038 34 Y CB 0.916 39.323 38.460 -0.088 0.000 1.297 34 Y HN -0.238 nan 8.280 nan 0.000 0.467 35 F N 3.869 123.550 119.950 -0.449 0.000 2.540 35 F HA 0.753 5.279 4.527 -0.002 0.000 0.317 35 F C -2.305 173.321 175.800 -0.289 0.000 1.104 35 F CA -1.993 55.580 58.000 -0.712 0.000 0.913 35 F CB 1.688 39.762 39.000 -1.543 0.000 1.170 35 F HN 0.599 nan 8.300 nan 0.000 0.450 36 F N 6.468 125.790 119.950 -1.046 0.000 2.573 36 F HA 0.455 4.980 4.527 -0.002 0.000 0.316 36 F C -1.578 173.628 175.800 -0.989 0.000 1.148 36 F CA -0.467 57.055 58.000 -0.796 0.000 0.940 36 F CB 1.185 40.025 39.000 -0.267 0.000 1.214 36 F HN 0.546 nan 8.300 nan 0.000 0.448 37 N N 4.358 122.280 118.700 -1.296 0.000 2.653 37 N HA 0.343 5.081 4.740 -0.002 0.000 0.261 37 N C -0.041 174.996 175.510 -0.788 0.000 1.216 37 N CA 0.230 52.785 53.050 -0.825 0.000 0.784 37 N CB 1.538 39.576 38.487 -0.748 0.000 1.327 37 N HN 0.690 nan 8.380 nan 0.000 0.539 38 A N 1.907 124.408 122.820 -0.532 0.000 2.178 38 A HA 0.050 4.368 4.320 -0.002 0.000 0.218 38 A C 1.879 179.346 177.584 -0.195 0.000 1.157 38 A CA 1.590 53.422 52.037 -0.341 0.000 0.689 38 A CB -0.697 18.432 19.000 0.214 0.000 0.787 38 A HN 0.654 nan 8.150 nan 0.000 0.465 39 G N -0.095 108.600 108.800 -0.175 0.000 2.448 39 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.219 39 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.219 39 G C 1.328 176.154 174.900 -0.125 0.000 1.127 39 G CA 0.878 45.924 45.100 -0.090 0.000 0.766 39 G HN 0.497 nan 8.290 nan 0.000 0.552 40 L N -0.189 120.869 121.223 -0.276 0.000 2.549 40 L HA 0.144 4.483 4.340 -0.002 0.000 0.229 40 L C 0.469 177.212 176.870 -0.211 0.000 1.158 40 L CA -0.224 54.455 54.840 -0.268 0.000 0.842 40 L CB -0.196 41.644 42.059 -0.366 0.000 0.952 40 L HN 0.033 nan 8.230 nan 0.000 0.452 41 F N 1.863 121.740 119.950 -0.121 0.000 2.679 41 F HA 0.055 4.581 4.527 -0.002 0.000 0.351 41 F C 1.068 176.868 175.800 -0.001 0.000 1.279 41 F CA -0.686 57.279 58.000 -0.059 0.000 1.227 41 F CB -0.722 38.276 39.000 -0.004 0.000 1.623 41 F HN 0.222 nan 8.300 nan 0.000 0.666 42 N N -1.106 117.688 118.700 0.157 0.000 2.235 42 N HA 0.057 4.795 4.740 -0.002 0.000 0.231 42 N C 0.077 175.634 175.510 0.078 0.000 1.177 42 N CA -0.134 52.970 53.050 0.090 0.000 0.874 42 N CB -0.175 38.334 38.487 0.036 0.000 1.097 42 N HN 0.286 nan 8.380 nan 0.000 0.518 43 T N -5.696 108.921 114.554 0.105 0.000 2.927 43 T HA 0.628 4.977 4.350 -0.002 0.000 0.286 43 T C 1.233 175.979 174.700 0.077 0.000 1.040 43 T CA -0.384 61.764 62.100 0.080 0.000 1.010 43 T CB 1.337 70.255 68.868 0.084 0.000 1.177 43 T HN -0.042 nan 8.240 nan 0.000 0.546 44 G N -0.287 108.544 108.800 0.051 0.000 2.422 44 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.218 44 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.218 44 G C 1.516 176.436 174.900 0.033 0.000 1.140 44 G CA 0.682 45.803 45.100 0.034 0.000 0.775 44 G HN 0.824 nan 8.290 nan 0.000 0.545 45 R N 0.295 120.822 120.500 0.045 0.000 2.062 45 R HA -0.060 4.279 4.340 -0.002 0.000 0.231 45 R C 2.120 178.454 176.300 0.056 0.000 1.136 45 R CA 1.613 57.731 56.100 0.030 0.000 0.948 45 R CB -0.292 30.033 30.300 0.041 0.000 0.845 45 R HN 0.148 nan 8.270 nan 0.000 0.430 46 D N 0.739 121.240 120.400 0.169 0.000 2.133 46 D HA -0.206 4.433 4.640 -0.002 0.000 0.195 46 D C 1.946 178.346 176.300 0.167 0.000 0.997 46 D CA 1.353 55.553 54.000 0.333 0.000 0.840 46 D CB -0.207 40.812 40.800 0.366 0.000 0.947 46 D HN 0.291 nan 8.370 nan 0.000 0.452 47 L N 0.407 121.689 121.223 0.099 0.000 2.056 47 L HA -0.134 4.205 4.340 -0.002 0.000 0.207 47 L C 2.566 179.436 176.870 0.001 0.000 1.078 47 L CA 1.075 55.944 54.840 0.049 0.000 0.749 47 L CB -0.499 41.580 42.059 0.032 0.000 0.901 47 L HN -0.017 nan 8.230 nan 0.000 0.433 48 A N 0.569 123.374 122.820 -0.025 0.000 1.859 48 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 48 A C 2.385 179.886 177.584 -0.139 0.000 1.198 48 A CA 1.959 53.957 52.037 -0.064 0.000 0.629 48 A CB -0.607 18.353 19.000 -0.068 0.000 0.830 48 A HN 0.330 nan 8.150 nan 0.000 0.446 49 R N -1.269 119.096 120.500 -0.225 0.000 2.091 49 R HA -0.118 4.221 4.340 -0.002 0.000 0.238 49 R C 2.144 178.309 176.300 -0.225 0.000 1.136 49 R CA 1.435 57.270 56.100 -0.441 0.000 0.959 49 R CB -0.599 29.211 30.300 -0.818 0.000 0.856 49 R HN 0.479 nan 8.270 nan 0.000 0.437 50 L N 0.520 121.768 121.223 0.041 0.000 2.017 50 L HA -0.039 4.300 4.340 -0.002 0.000 0.208 50 L C 2.237 179.258 176.870 0.252 0.000 1.073 50 L CA 2.126 57.132 54.840 0.277 0.000 0.745 50 L CB -1.015 41.144 42.059 0.166 0.000 0.894 50 L HN 0.216 nan 8.230 nan 0.000 0.432 51 G N -0.815 108.032 108.800 0.080 0.000 2.476 51 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.218 51 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.218 51 G C 1.770 176.710 174.900 0.065 0.000 1.164 51 G CA 0.939 46.070 45.100 0.051 0.000 0.768 51 G HN 0.389 nan 8.290 nan 0.000 0.560 52 R N -0.880 119.592 120.500 -0.047 0.000 2.096 52 R HA -0.018 4.321 4.340 -0.002 0.000 0.235 52 R C 2.378 178.625 176.300 -0.087 0.000 1.127 52 R CA 1.195 57.215 56.100 -0.134 0.000 0.968 52 R CB -0.403 29.657 30.300 -0.400 0.000 0.861 52 R HN 0.404 nan 8.270 nan 0.000 0.440 53 F N -0.894 119.091 119.950 0.057 0.000 2.206 53 F HA -0.097 4.429 4.527 -0.002 0.000 0.298 53 F C 1.888 177.637 175.800 -0.084 0.000 1.090 53 F CA 0.801 58.828 58.000 0.043 0.000 1.323 53 F CB -0.644 38.477 39.000 0.202 0.000 1.028 53 F HN -0.038 nan 8.300 nan 0.000 0.492 54 Y N -0.158 120.186 120.300 0.074 0.000 2.200 54 Y HA -0.165 4.384 4.550 -0.002 0.000 0.290 54 Y C 2.522 178.357 175.900 -0.109 0.000 1.137 54 Y CA 1.256 59.334 58.100 -0.037 0.000 1.163 54 Y CB -0.924 37.521 38.460 -0.025 0.000 0.988 54 Y HN 0.010 nan 8.280 nan 0.000 0.518 55 A N -0.082 122.767 122.820 0.048 0.000 1.902 55 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 55 A C 2.426 179.830 177.584 -0.300 0.000 1.181 55 A CA 1.780 53.746 52.037 -0.118 0.000 0.623 55 A CB -1.262 17.691 19.000 -0.079 0.000 0.818 55 A HN 0.407 nan 8.150 nan 0.000 0.443 56 A N -0.139 122.529 122.820 -0.255 0.000 1.902 56 A HA 0.141 4.460 4.320 -0.002 0.000 0.217 56 A C 2.491 179.662 177.584 -0.688 0.000 1.181 56 A CA 2.142 53.902 52.037 -0.462 0.000 0.623 56 A CB -0.977 17.668 19.000 -0.591 0.000 0.818 56 A HN 1.064 nan 8.150 nan 0.000 0.443 57 A N -0.634 121.839 122.820 -0.579 0.000 1.930 57 A HA 0.029 4.347 4.320 -0.002 0.000 0.217 57 A C 2.187 179.684 177.584 -0.145 0.000 1.175 57 A CA 1.348 53.196 52.037 -0.314 0.000 0.627 57 A CB -0.489 18.418 19.000 -0.156 0.000 0.815 57 A HN 0.470 nan 8.150 nan 0.000 0.443 58 L N -0.548 120.595 121.223 -0.132 0.000 2.027 58 L HA -0.137 4.202 4.340 -0.002 0.000 0.206 58 L C 2.512 179.375 176.870 -0.012 0.000 1.074 58 L CA 1.106 55.919 54.840 -0.044 0.000 0.745 58 L CB -0.275 41.772 42.059 -0.021 0.000 0.898 58 L HN 0.267 nan 8.230 nan 0.000 0.433 59 V N -0.456 119.397 119.914 -0.101 0.000 2.427 59 V HA -0.279 3.840 4.120 -0.002 0.000 0.248 59 V C 2.129 178.215 176.094 -0.014 0.000 1.051 59 V CA 1.868 64.128 62.300 -0.066 0.000 1.048 59 V CB -0.479 31.253 31.823 -0.152 0.000 0.666 59 V HN 0.479 nan 8.190 nan 0.000 0.456 60 D N 0.703 121.084 120.400 -0.032 0.000 2.144 60 D HA -0.153 4.486 4.640 -0.002 0.000 0.199 60 D C 2.336 178.672 176.300 0.060 0.000 0.984 60 D CA 1.690 55.720 54.000 0.050 0.000 0.834 60 D CB -0.064 40.809 40.800 0.122 0.000 0.955 60 D HN 0.554 nan 8.370 nan 0.000 0.465 61 S N -1.178 114.549 115.700 0.045 0.000 2.428 61 S HA 0.071 4.539 4.470 -0.002 0.000 0.230 61 S C 2.018 176.651 174.600 0.054 0.000 1.014 61 S CA 1.144 59.374 58.200 0.051 0.000 0.957 61 S CB -0.488 62.740 63.200 0.046 0.000 0.784 61 S HN 0.468 nan 8.310 nan 0.000 0.499 62 G N 1.115 109.948 108.800 0.056 0.000 2.155 62 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.257 62 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.257 62 G C 0.031 174.971 174.900 0.066 0.000 0.983 62 G CA 0.349 45.481 45.100 0.052 0.000 0.676 62 G HN 0.633 nan 8.290 nan 0.000 0.528 63 I N 1.408 122.038 120.570 0.100 0.000 2.471 63 I HA 0.211 4.379 4.170 -0.002 0.000 0.286 63 I C 0.845 177.069 176.117 0.178 0.000 1.079 63 I CA -0.175 61.200 61.300 0.125 0.000 1.398 63 I CB 0.587 38.669 38.000 0.137 0.000 1.403 63 I HN 0.180 nan 8.210 nan 0.000 0.530 64 E N 6.617 126.880 120.200 0.104 0.000 2.366 64 E HA 0.465 4.813 4.350 -0.002 0.000 0.266 64 E C -1.053 175.636 176.600 0.148 0.000 1.051 64 E CA -0.240 56.177 56.400 0.029 0.000 0.884 64 E CB 1.042 30.732 29.700 -0.017 0.000 1.006 64 E HN 0.438 nan 8.360 nan 0.000 0.417 65 F N -0.953 119.005 119.950 0.013 0.000 2.654 65 F HA 0.399 4.924 4.527 -0.003 0.000 0.308 65 F C -0.273 175.539 175.800 0.020 0.000 1.108 65 F CA -1.041 56.970 58.000 0.018 0.000 0.957 65 F CB 1.162 40.177 39.000 0.026 0.000 1.309 65 F HN 0.157 nan 8.300 nan 0.000 0.446 66 D N 1.044 121.537 120.400 0.155 0.000 2.392 66 D HA 0.234 4.873 4.640 -0.002 0.000 0.206 66 D C -0.162 176.241 176.300 0.171 0.000 1.046 66 D CA 0.863 54.905 54.000 0.069 0.000 0.865 66 D CB 1.555 42.383 40.800 0.047 0.000 0.969 66 D HN 0.252 nan 8.370 nan 0.000 0.509 67 V N 1.217 121.321 119.914 0.316 0.000 2.969 67 V HA 0.264 4.383 4.120 -0.002 0.000 0.304 67 V C -1.190 175.092 176.094 0.314 0.000 1.192 67 V CA -1.001 61.469 62.300 0.284 0.000 0.962 67 V CB 3.011 34.929 31.823 0.159 0.000 1.045 67 V HN -0.138 nan 8.190 nan 0.000 0.428 68 L N 4.107 125.495 121.223 0.275 0.000 2.272 68 L HA 0.700 5.039 4.340 -0.002 0.000 0.289 68 L C -1.057 175.932 176.870 0.198 0.000 1.032 68 L CA -0.045 54.870 54.840 0.126 0.000 0.810 68 L CB 0.991 43.110 42.059 0.100 0.000 1.205 68 L HN 0.627 nan 8.230 nan 0.000 0.422 69 F N 4.122 124.070 119.950 -0.003 0.000 2.482 69 F HA 0.788 5.314 4.527 -0.002 0.000 0.331 69 F C 0.242 176.047 175.800 0.009 0.000 1.115 69 F CA -0.613 57.394 58.000 0.012 0.000 0.955 69 F CB 1.741 40.728 39.000 -0.021 0.000 1.136 69 F HN 0.509 nan 8.300 nan 0.000 0.452 70 G N 6.662 115.021 108.800 -0.735 0.000 2.502 70 G HA2 0.520 4.479 3.960 -0.002 0.000 0.311 70 G HA3 0.520 4.479 3.960 -0.002 0.000 0.311 70 G C -3.178 171.179 174.900 -0.904 0.000 1.270 70 G CA -1.760 42.987 45.100 -0.589 0.000 0.948 70 G HN 0.431 nan 8.290 nan 0.000 0.487 71 P HA 0.293 nan 4.420 nan 0.000 0.275 71 P C 0.219 177.374 177.300 -0.241 0.000 1.227 71 P CA -0.092 62.789 63.100 -0.365 0.000 0.781 71 P CB 1.435 33.110 31.700 -0.042 0.000 0.906 72 A N 3.168 125.859 122.820 -0.215 0.000 2.488 72 A HA 0.109 4.428 4.320 -0.002 0.000 0.249 72 A C 0.192 177.631 177.584 -0.242 0.000 1.083 72 A CA 0.250 52.065 52.037 -0.372 0.000 0.768 72 A CB -0.530 18.117 19.000 -0.589 0.000 1.017 72 A HN 0.582 nan 8.150 nan 0.000 0.496 73 Y N 1.124 121.403 120.300 -0.035 0.000 2.500 73 Y HA 0.066 4.615 4.550 -0.002 0.000 0.284 73 Y C 2.102 177.940 175.900 -0.104 0.000 1.118 73 Y CA 0.949 59.008 58.100 -0.068 0.000 1.241 73 Y CB 0.146 38.580 38.460 -0.043 0.000 1.171 73 Y HN 0.686 nan 8.280 nan 0.000 0.540 74 K N -0.101 120.346 120.400 0.078 0.000 2.209 74 K HA -0.087 4.231 4.320 -0.002 0.000 0.204 74 K C 2.184 178.748 176.600 -0.059 0.000 1.048 74 K CA 1.170 57.466 56.287 0.016 0.000 0.940 74 K CB -0.437 32.083 32.500 0.032 0.000 0.729 74 K HN 0.371 nan 8.250 nan 0.000 0.451 75 G N 1.145 109.882 108.800 -0.105 0.000 2.534 75 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.217 75 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.217 75 G C 1.407 176.163 174.900 -0.240 0.000 1.128 75 G CA 0.218 45.215 45.100 -0.172 0.000 0.784 75 G HN 0.118 nan 8.290 nan 0.000 0.542 76 I N 1.573 121.975 120.570 -0.281 0.000 2.113 76 I HA -0.093 4.075 4.170 -0.002 0.000 0.238 76 I C 0.087 176.016 176.117 -0.314 0.000 1.070 76 I CA 1.025 62.060 61.300 -0.441 0.000 1.332 76 I CB -0.965 36.614 38.000 -0.702 0.000 1.044 76 I HN 0.103 nan 8.210 nan 0.000 0.402 77 P HA -0.134 nan 4.420 nan 0.000 0.217 77 P C 1.931 179.134 177.300 -0.161 0.000 1.150 77 P CA 1.686 64.692 63.100 -0.157 0.000 0.832 77 P CB -0.049 31.595 31.700 -0.092 0.000 0.787 78 I N 0.047 120.504 120.570 -0.189 0.000 2.202 78 I HA -0.218 3.951 4.170 -0.002 0.000 0.242 78 I C 2.581 178.519 176.117 -0.299 0.000 1.091 78 I CA 1.495 62.621 61.300 -0.291 0.000 1.368 78 I CB -0.873 36.895 38.000 -0.387 0.000 1.058 78 I HN -0.098 nan 8.210 nan 0.000 0.410 79 A N 0.376 123.058 122.820 -0.229 0.000 1.940 79 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 79 A C 2.371 179.891 177.584 -0.107 0.000 1.176 79 A CA 2.481 54.433 52.037 -0.143 0.000 0.631 79 A CB -1.101 17.860 19.000 -0.064 0.000 0.814 79 A HN 0.405 nan 8.150 nan 0.000 0.446 80 T N -1.060 113.415 114.554 -0.133 0.000 2.674 80 T HA -0.145 4.204 4.350 -0.002 0.000 0.265 80 T C 2.102 176.711 174.700 -0.152 0.000 1.039 80 T CA 2.005 64.001 62.100 -0.174 0.000 1.150 80 T CB -0.586 68.181 68.868 -0.167 0.000 0.864 80 T HN 0.579 nan 8.240 nan 0.000 0.427 81 T N 0.914 115.394 114.554 -0.124 0.000 2.904 81 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 81 T C 2.079 176.741 174.700 -0.064 0.000 1.059 81 T CA 1.671 63.720 62.100 -0.085 0.000 1.137 81 T CB -0.691 68.140 68.868 -0.062 0.000 0.879 81 T HN 0.392 nan 8.240 nan 0.000 0.467 82 T N 1.648 116.145 114.554 -0.094 0.000 2.701 82 T HA 0.063 4.412 4.350 -0.002 0.000 0.263 82 T C 2.289 176.980 174.700 -0.015 0.000 1.040 82 T CA 1.236 63.308 62.100 -0.048 0.000 1.147 82 T CB -0.788 68.020 68.868 -0.099 0.000 0.865 82 T HN 0.474 nan 8.240 nan 0.000 0.426 83 A N 1.183 123.979 122.820 -0.041 0.000 1.892 83 A HA -0.120 4.199 4.320 -0.002 0.000 0.218 83 A C 2.601 180.168 177.584 -0.028 0.000 1.188 83 A CA 1.767 53.791 52.037 -0.023 0.000 0.631 83 A CB -1.240 17.704 19.000 -0.092 0.000 0.822 83 A HN 0.347 nan 8.150 nan 0.000 0.447 84 V N -0.221 119.658 119.914 -0.058 0.000 2.287 84 V HA -0.286 3.833 4.120 -0.002 0.000 0.248 84 V C 3.059 179.170 176.094 0.029 0.000 1.053 84 V CA 2.110 64.388 62.300 -0.037 0.000 1.027 84 V CB -1.293 30.501 31.823 -0.050 0.000 0.646 84 V HN 0.647 nan 8.190 nan 0.000 0.447 85 A N -0.560 122.306 122.820 0.076 0.000 1.972 85 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 85 A C 2.211 179.946 177.584 0.250 0.000 1.169 85 A CA 1.730 53.885 52.037 0.197 0.000 0.635 85 A CB -0.485 18.596 19.000 0.135 0.000 0.810 85 A HN 0.527 nan 8.150 nan 0.000 0.446 86 L N -1.058 120.258 121.223 0.156 0.000 2.072 86 L HA -0.140 4.199 4.340 -0.002 0.000 0.205 86 L C 3.112 180.056 176.870 0.123 0.000 1.079 86 L CA 0.964 55.903 54.840 0.164 0.000 0.752 86 L CB -0.545 41.575 42.059 0.101 0.000 0.906 86 L HN 0.422 nan 8.230 nan 0.000 0.436 87 A N -0.099 122.751 122.820 0.049 0.000 1.877 87 A HA -0.221 4.097 4.320 -0.002 0.000 0.216 87 A C 1.909 179.459 177.584 -0.056 0.000 1.186 87 A CA 2.119 54.156 52.037 -0.002 0.000 0.620 87 A CB -0.432 18.553 19.000 -0.025 0.000 0.822 87 A HN 0.358 nan 8.150 nan 0.000 0.443 88 D N -1.881 118.445 120.400 -0.123 0.000 2.240 88 D HA 0.006 4.645 4.640 -0.002 0.000 0.206 88 D C 1.392 177.371 176.300 -0.535 0.000 0.963 88 D CA 0.895 54.692 54.000 -0.338 0.000 0.863 88 D CB -0.200 40.295 40.800 -0.509 0.000 0.973 88 D HN 0.610 nan 8.370 nan 0.000 0.501 89 H N -1.183 117.857 119.070 -0.049 0.000 2.740 89 H HA 0.188 4.742 4.556 -0.002 0.000 0.265 89 H C 0.844 175.931 175.328 -0.400 0.000 0.978 89 H CA 0.425 56.358 56.048 -0.192 0.000 1.198 89 H CB 0.825 30.461 29.762 -0.211 0.000 1.467 89 H HN 0.307 nan 8.280 nan 0.000 0.511 90 H N -0.195 118.904 119.070 0.048 0.000 3.058 90 H HA 0.045 4.599 4.556 -0.002 0.000 0.266 90 H C -0.034 175.293 175.328 -0.002 0.000 1.135 90 H CA 0.052 56.115 56.048 0.025 0.000 1.174 90 H CB 1.356 31.136 29.762 0.030 0.000 1.581 90 H HN 0.134 nan 8.280 nan 0.000 0.553 91 D N 1.329 121.760 120.400 0.052 0.000 2.723 91 D HA -0.157 4.481 4.640 -0.002 0.000 0.236 91 D C -0.885 175.435 176.300 0.034 0.000 1.138 91 D CA 0.289 54.300 54.000 0.018 0.000 0.676 91 D CB -1.298 39.500 40.800 -0.002 0.000 1.069 91 D HN 0.077 nan 8.370 nan 0.000 0.430 92 V N 1.388 121.336 119.914 0.056 0.000 2.407 92 V HA 0.311 4.430 4.120 -0.002 0.000 0.291 92 V C 0.063 176.174 176.094 0.028 0.000 1.018 92 V CA -0.795 61.523 62.300 0.031 0.000 0.842 92 V CB 1.860 33.703 31.823 0.032 0.000 0.996 92 V HN 0.110 nan 8.190 nan 0.000 0.426 93 D N 3.346 123.753 120.400 0.011 0.000 2.485 93 D HA 0.238 4.877 4.640 -0.002 0.000 0.221 93 D C 0.043 176.364 176.300 0.034 0.000 1.112 93 D CA 0.153 54.165 54.000 0.020 0.000 0.911 93 D CB 1.183 41.989 40.800 0.010 0.000 1.019 93 D HN 0.518 nan 8.370 nan 0.000 0.516 94 T N 3.113 117.710 114.554 0.072 0.000 2.837 94 T HA 0.522 4.871 4.350 -0.002 0.000 0.285 94 T C -2.314 172.484 174.700 0.164 0.000 0.984 94 T CA -1.841 60.329 62.100 0.116 0.000 1.049 94 T CB 0.886 69.898 68.868 0.241 0.000 0.947 94 T HN 0.151 nan 8.240 nan 0.000 0.472 95 P HA 0.238 nan 4.420 nan 0.000 0.269 95 P C -1.528 175.949 177.300 0.296 0.000 1.215 95 P CA 0.010 63.227 63.100 0.195 0.000 0.780 95 P CB 0.153 31.928 31.700 0.126 0.000 0.898 96 Y N 0.366 120.726 120.300 0.100 0.000 2.588 96 Y HA 0.716 5.265 4.550 -0.002 0.000 0.343 96 Y C -1.593 174.377 175.900 0.117 0.000 1.065 96 Y CA -1.543 56.627 58.100 0.117 0.000 1.038 96 Y CB 0.884 39.406 38.460 0.103 0.000 1.297 96 Y HN 0.646 nan 8.280 nan 0.000 0.467 97 C N 4.965 124.110 119.300 -0.259 0.000 3.082 97 C HA 0.893 5.352 4.460 -0.002 0.000 0.324 97 C C -1.704 173.228 174.990 -0.097 0.000 1.210 97 C CA -0.869 57.966 59.018 -0.305 0.000 1.366 97 C CB 0.207 27.976 27.740 0.048 0.000 1.756 97 C HN 1.028 nan 8.230 nan 0.000 0.485 98 F N 4.060 123.853 119.950 -0.261 0.000 2.662 98 F HA 0.701 5.228 4.527 -0.001 0.000 0.312 98 F C -0.736 175.016 175.800 -0.081 0.000 1.113 98 F CA -0.795 57.015 58.000 -0.318 0.000 0.951 98 F CB 1.014 39.800 39.000 -0.357 0.000 1.344 98 F HN 0.673 nan 8.300 nan 0.000 0.462 99 N N 0.943 119.716 118.700 0.120 0.000 2.472 99 N HA 0.472 5.211 4.740 -0.002 0.000 0.289 99 N C -1.341 174.190 175.510 0.035 0.000 1.156 99 N CA -0.816 52.279 53.050 0.075 0.000 0.940 99 N CB 1.815 40.416 38.487 0.191 0.000 1.200 99 N HN 0.812 nan 8.380 nan 0.000 0.511 100 R N 0.492 120.977 120.500 -0.025 0.000 2.428 100 R HA 0.280 4.619 4.340 -0.002 0.000 0.294 100 R C -0.057 176.215 176.300 -0.045 0.000 1.000 100 R CA -0.787 55.294 56.100 -0.032 0.000 0.960 100 R CB 1.250 31.540 30.300 -0.016 0.000 1.076 100 R HN 0.421 nan 8.270 nan 0.000 0.475 101 K N 3.336 123.690 120.400 -0.077 0.000 2.379 101 K HA 0.105 4.424 4.320 -0.002 0.000 0.284 101 K C -0.199 176.407 176.600 0.010 0.000 1.044 101 K CA 0.462 56.731 56.287 -0.029 0.000 0.974 101 K CB 0.754 33.253 32.500 -0.002 0.000 0.962 101 K HN 0.657 nan 8.250 nan 0.000 0.474 112 L N 0.889 122.038 121.223 -0.124 0.000 2.385 112 L HA 0.774 5.113 4.340 -0.002 0.000 0.273 112 L C -0.841 175.847 176.870 -0.304 0.000 0.990 112 L CA -1.309 53.421 54.840 -0.184 0.000 0.821 112 L CB 2.486 44.468 42.059 -0.128 0.000 1.279 112 L HN -0.180 nan 8.230 nan 0.000 0.412 113 V N 2.136 121.710 119.914 -0.567 0.000 2.459 113 V HA 0.893 5.012 4.120 -0.002 0.000 0.295 113 V C 0.661 176.333 176.094 -0.704 0.000 1.029 113 V CA 0.447 62.327 62.300 -0.701 0.000 0.874 113 V CB 0.970 32.070 31.823 -1.206 0.000 0.985 113 V HN 1.071 nan 8.190 nan 0.000 0.438 114 G N 3.923 112.461 108.800 -0.436 0.000 2.513 114 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.227 114 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.227 114 G C 0.190 174.947 174.900 -0.239 0.000 1.176 114 G CA 0.079 44.934 45.100 -0.408 0.000 0.967 114 G HN 1.116 nan 8.290 nan 0.000 0.587 115 S N 0.205 115.776 115.700 -0.215 0.000 2.624 115 S HA 0.527 4.995 4.470 -0.002 0.000 0.263 115 S C 0.669 175.217 174.600 -0.086 0.000 1.287 115 S CA 0.494 58.642 58.200 -0.087 0.000 0.990 115 S CB 0.346 63.537 63.200 -0.014 0.000 0.950 115 S HN 0.623 nan 8.310 nan 0.000 0.561 116 K N 1.374 121.744 120.400 -0.050 0.000 2.237 116 K HA 0.241 4.560 4.320 -0.002 0.000 0.270 116 K C -0.515 176.060 176.600 -0.041 0.000 1.015 116 K CA -0.215 56.042 56.287 -0.050 0.000 0.949 116 K CB 0.365 32.843 32.500 -0.037 0.000 0.976 116 K HN 0.536 nan 8.250 nan 0.000 0.472 117 L N 4.366 125.553 121.223 -0.060 0.000 2.404 117 L HA 0.062 4.401 4.340 -0.002 0.000 0.277 117 L C 0.233 177.067 176.870 -0.060 0.000 1.184 117 L CA 0.217 55.011 54.840 -0.077 0.000 1.013 117 L CB -0.410 41.558 42.059 -0.150 0.000 1.318 117 L HN 0.721 nan 8.230 nan 0.000 0.435 118 E N 2.336 122.518 120.200 -0.030 0.000 2.408 118 E HA 0.747 5.096 4.350 -0.002 0.000 0.275 118 E C 0.180 176.779 176.600 -0.002 0.000 0.935 118 E CA -0.394 55.993 56.400 -0.021 0.000 0.775 118 E CB 2.019 31.709 29.700 -0.017 0.000 1.277 118 E HN 0.393 nan 8.360 nan 0.000 0.455 119 G N 1.729 110.528 108.800 -0.002 0.000 2.539 119 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.256 119 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.256 119 G C -0.638 174.275 174.900 0.022 0.000 1.233 119 G CA -0.092 45.015 45.100 0.011 0.000 0.936 119 G HN 0.649 nan 8.290 nan 0.000 0.571 120 R N -0.397 120.131 120.500 0.047 0.000 2.267 120 R HA 0.479 4.818 4.340 -0.002 0.000 0.319 120 R C -0.236 176.135 176.300 0.118 0.000 1.067 120 R CA -0.426 55.719 56.100 0.074 0.000 0.936 120 R CB 1.282 31.636 30.300 0.089 0.000 1.006 120 R HN 0.383 nan 8.270 nan 0.000 0.452 121 V N 4.865 124.825 119.914 0.077 0.000 2.435 121 V HA 0.275 4.394 4.120 -0.002 0.000 0.290 121 V C -0.182 175.942 176.094 0.050 0.000 1.030 121 V CA -0.791 61.550 62.300 0.069 0.000 0.881 121 V CB 1.558 33.367 31.823 -0.022 0.000 0.983 121 V HN 0.649 nan 8.190 nan 0.000 0.445 122 M N 6.393 125.997 119.600 0.007 0.000 2.101 122 M HA 0.505 4.984 4.480 -0.002 0.000 0.340 122 M C -1.154 175.108 176.300 -0.063 0.000 1.057 122 M CA -0.169 55.047 55.300 -0.141 0.000 0.984 122 M CB 1.048 33.285 32.600 -0.605 0.000 1.560 122 M HN 0.639 nan 8.290 nan 0.000 0.435 123 L N 7.035 128.258 121.223 -0.001 0.000 2.292 123 L HA 0.788 5.126 4.340 -0.002 0.000 0.284 123 L C -1.135 175.735 176.870 0.000 0.000 1.065 123 L CA -0.780 54.108 54.840 0.081 0.000 0.806 123 L CB 0.864 42.990 42.059 0.112 0.000 1.175 123 L HN 0.707 nan 8.230 nan 0.000 0.431 124 V N 1.276 121.174 119.914 -0.026 0.000 2.604 124 V HA 0.729 4.848 4.120 -0.002 0.000 0.305 124 V C -0.867 175.195 176.094 -0.054 0.000 1.043 124 V CA -0.602 61.673 62.300 -0.042 0.000 0.888 124 V CB 1.654 33.400 31.823 -0.130 0.000 0.995 124 V HN 0.766 nan 8.190 nan 0.000 0.429 125 D N 1.133 121.547 120.400 0.024 0.000 2.759 125 D HA 0.299 4.938 4.640 -0.002 0.000 0.321 125 D C 0.055 176.436 176.300 0.134 0.000 1.267 125 D CA 0.216 54.231 54.000 0.025 0.000 0.933 125 D CB 2.575 43.389 40.800 0.025 0.000 1.431 125 D HN 0.709 nan 8.370 nan 0.000 0.504 126 D N -0.727 119.749 120.400 0.126 0.000 2.144 126 D HA 0.005 4.643 4.640 -0.002 0.000 0.207 126 D C 0.989 177.396 176.300 0.178 0.000 0.970 126 D CA 1.139 55.267 54.000 0.213 0.000 0.853 126 D CB -0.077 40.827 40.800 0.174 0.000 1.007 126 D HN 0.220 nan 8.370 nan 0.000 0.469 127 V N -3.136 116.842 119.914 0.108 0.000 3.159 127 V HA 0.553 4.672 4.120 -0.002 0.000 0.308 127 V C -0.918 175.203 176.094 0.046 0.000 1.190 127 V CA -1.256 61.083 62.300 0.065 0.000 1.037 127 V CB 2.367 34.227 31.823 0.061 0.000 1.060 127 V HN 0.043 nan 8.190 nan 0.000 0.437 128 I N 2.842 123.430 120.570 0.029 0.000 2.359 128 I HA 0.375 4.544 4.170 -0.002 0.000 0.284 128 I C 1.384 177.521 176.117 0.033 0.000 1.018 128 I CA 0.146 61.468 61.300 0.036 0.000 1.173 128 I CB 1.874 39.897 38.000 0.039 0.000 1.326 128 I HN 1.071 nan 8.210 nan 0.000 0.462 129 T N 2.494 117.070 114.554 0.037 0.000 2.896 129 T HA 0.105 4.454 4.350 -0.002 0.000 0.238 129 T C 1.277 176.001 174.700 0.040 0.000 1.045 129 T CA 0.799 62.919 62.100 0.033 0.000 1.248 129 T CB 0.065 68.953 68.868 0.033 0.000 0.955 129 T HN 0.505 nan 8.240 nan 0.000 0.416 130 A N -0.242 122.607 122.820 0.049 0.000 2.508 130 A HA 0.698 5.017 4.320 -0.002 0.000 0.257 130 A C 1.705 179.339 177.584 0.084 0.000 1.226 130 A CA 0.534 52.605 52.037 0.056 0.000 0.947 130 A CB -0.339 18.690 19.000 0.048 0.000 1.079 130 A HN 1.629 nan 8.150 nan 0.000 0.531 131 G N -0.740 108.115 108.800 0.092 0.000 2.143 131 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.249 131 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.249 131 G C 1.117 176.087 174.900 0.117 0.000 0.981 131 G CA 1.403 46.586 45.100 0.138 0.000 0.665 131 G HN 0.982 nan 8.290 nan 0.000 0.528 132 T N -0.142 114.460 114.554 0.080 0.000 2.674 132 T HA 0.108 4.456 4.350 -0.002 0.000 0.265 132 T C 2.739 177.460 174.700 0.035 0.000 1.039 132 T CA 2.874 65.013 62.100 0.065 0.000 1.150 132 T CB -0.449 68.452 68.868 0.055 0.000 0.864 132 T HN 1.393 nan 8.240 nan 0.000 0.427 133 A N 1.419 124.253 122.820 0.024 0.000 1.972 133 A HA 0.051 4.370 4.320 -0.002 0.000 0.219 133 A C 2.302 179.868 177.584 -0.029 0.000 1.169 133 A CA 1.503 53.547 52.037 0.012 0.000 0.635 133 A CB -0.615 18.397 19.000 0.020 0.000 0.810 133 A HN 0.612 nan 8.150 nan 0.000 0.446 134 I N -0.683 119.831 120.570 -0.094 0.000 2.353 134 I HA -0.107 4.061 4.170 -0.002 0.000 0.248 134 I C 2.402 178.255 176.117 -0.439 0.000 1.119 134 I CA 1.328 62.455 61.300 -0.289 0.000 1.417 134 I CB -1.334 36.411 38.000 -0.424 0.000 1.078 134 I HN 0.409 nan 8.210 nan 0.000 0.421 135 R N 1.192 121.564 120.500 -0.215 0.000 2.075 135 R HA -0.145 4.194 4.340 -0.002 0.000 0.232 135 R C 2.191 178.468 176.300 -0.038 0.000 1.126 135 R CA 1.355 57.425 56.100 -0.050 0.000 0.963 135 R CB 0.066 30.483 30.300 0.196 0.000 0.858 135 R HN 0.377 nan 8.270 nan 0.000 0.435 136 E N -0.345 119.843 120.200 -0.021 0.000 2.077 136 E HA -0.135 4.213 4.350 -0.002 0.000 0.193 136 E C 2.030 178.610 176.600 -0.033 0.000 0.989 136 E CA 1.569 57.966 56.400 -0.006 0.000 0.800 136 E CB 0.039 29.750 29.700 0.018 0.000 0.746 136 E HN 0.268 nan 8.360 nan 0.000 0.452 137 S N 1.002 116.679 115.700 -0.040 0.000 2.370 137 S HA -0.220 4.249 4.470 -0.002 0.000 0.226 137 S C 1.923 176.396 174.600 -0.211 0.000 1.033 137 S CA 1.381 59.531 58.200 -0.082 0.000 1.011 137 S CB -0.210 63.017 63.200 0.044 0.000 0.852 137 S HN 0.181 nan 8.310 nan 0.000 0.457 138 M N 2.055 121.526 119.600 -0.216 0.000 2.149 138 M HA -0.095 4.383 4.480 -0.002 0.000 0.261 138 M C 1.665 177.908 176.300 -0.095 0.000 1.064 138 M CA 1.539 56.728 55.300 -0.184 0.000 1.102 138 M CB -0.628 31.851 32.600 -0.203 0.000 1.369 138 M HN 0.242 nan 8.290 nan 0.000 0.408 139 E N -0.473 119.690 120.200 -0.063 0.000 2.150 139 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 139 E C 2.042 178.600 176.600 -0.070 0.000 0.985 139 E CA 1.345 57.723 56.400 -0.036 0.000 0.814 139 E CB -0.310 29.385 29.700 -0.008 0.000 0.752 139 E HN 0.519 nan 8.360 nan 0.000 0.466 140 L N 0.609 121.763 121.223 -0.115 0.000 2.056 140 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 140 L C 2.367 179.129 176.870 -0.181 0.000 1.078 140 L CA 0.857 55.608 54.840 -0.149 0.000 0.749 140 L CB -0.249 41.691 42.059 -0.199 0.000 0.901 140 L HN 0.164 nan 8.230 nan 0.000 0.433 141 I N -0.725 119.712 120.570 -0.222 0.000 2.133 141 I HA -0.328 3.840 4.170 -0.002 0.000 0.238 141 I C 2.690 178.742 176.117 -0.109 0.000 1.074 141 I CA 1.289 62.473 61.300 -0.194 0.000 1.342 141 I CB -0.477 37.404 38.000 -0.198 0.000 1.053 141 I HN 0.390 nan 8.210 nan 0.000 0.404 142 Q N 1.441 121.194 119.800 -0.078 0.000 2.012 142 Q HA -0.335 4.004 4.340 -0.002 0.000 0.211 142 Q C 2.313 178.287 176.000 -0.043 0.000 1.009 142 Q CA 2.876 58.655 55.803 -0.040 0.000 0.866 142 Q CB -0.276 28.452 28.738 -0.017 0.000 0.945 142 Q HN 0.539 nan 8.270 nan 0.000 0.414 143 A N 1.258 124.048 122.820 -0.050 0.000 1.927 143 A HA -0.225 4.093 4.320 -0.002 0.000 0.220 143 A C 1.679 179.233 177.584 -0.049 0.000 1.185 143 A CA 1.916 53.926 52.037 -0.045 0.000 0.639 143 A CB -0.808 18.164 19.000 -0.048 0.000 0.820 143 A HN 0.633 nan 8.150 nan 0.000 0.451 144 N N -0.470 118.190 118.700 -0.067 0.000 2.461 144 N HA 0.007 4.746 4.740 -0.002 0.000 0.188 144 N C -0.547 174.933 175.510 -0.051 0.000 1.134 144 N CA 0.552 53.564 53.050 -0.064 0.000 0.878 144 N CB 0.120 38.554 38.487 -0.088 0.000 0.972 144 N HN 0.304 nan 8.380 nan 0.000 0.456 145 K N -0.154 120.220 120.400 -0.044 0.000 3.156 145 K HA -0.196 4.123 4.320 -0.002 0.000 0.266 145 K C -0.402 176.179 176.600 -0.032 0.000 0.966 145 K CA 0.486 56.754 56.287 -0.032 0.000 0.719 145 K CB -1.668 30.818 32.500 -0.023 0.000 1.333 145 K HN 0.338 nan 8.250 nan 0.000 0.468 146 A N 0.846 123.639 122.820 -0.044 0.000 2.309 146 A HA 0.694 5.013 4.320 -0.002 0.000 0.317 146 A C -0.342 177.222 177.584 -0.033 0.000 1.134 146 A CA -0.285 51.729 52.037 -0.038 0.000 0.866 146 A CB 0.833 19.798 19.000 -0.058 0.000 1.329 146 A HN 0.335 nan 8.150 nan 0.000 0.477 147 D N -0.425 119.964 120.400 -0.018 0.000 2.433 147 D HA 0.387 5.025 4.640 -0.002 0.000 0.236 147 D C -1.275 175.021 176.300 -0.007 0.000 1.026 147 D CA -0.576 53.419 54.000 -0.008 0.000 0.884 147 D CB 1.615 42.421 40.800 0.009 0.000 1.384 147 D HN 0.324 nan 8.370 nan 0.000 0.477 148 L N 1.593 122.814 121.223 -0.004 0.000 2.363 148 L HA 0.420 4.759 4.340 -0.002 0.000 0.286 148 L C 1.123 178.009 176.870 0.027 0.000 1.106 148 L CA -0.019 54.819 54.840 -0.004 0.000 0.859 148 L CB 0.254 42.305 42.059 -0.014 0.000 1.223 148 L HN 0.640 nan 8.230 nan 0.000 0.446 149 A N 3.662 126.505 122.820 0.037 0.000 2.072 149 A HA 0.574 4.893 4.320 -0.002 0.000 0.216 149 A C 0.978 178.592 177.584 0.049 0.000 1.156 149 A CA 0.886 52.957 52.037 0.057 0.000 0.701 149 A CB -0.381 18.675 19.000 0.093 0.000 0.816 149 A HN 0.838 nan 8.150 nan 0.000 0.458 150 G N -2.596 106.221 108.800 0.028 0.000 2.387 150 G HA2 0.465 4.424 3.960 -0.002 0.000 0.294 150 G HA3 0.465 4.424 3.960 -0.002 0.000 0.294 150 G C -1.803 173.094 174.900 -0.005 0.000 1.509 150 G CA -0.191 44.919 45.100 0.016 0.000 0.806 150 G HN 0.434 nan 8.290 nan 0.000 0.546 151 V N 0.943 120.858 119.914 0.001 0.000 2.588 151 V HA 0.695 4.814 4.120 -0.002 0.000 0.304 151 V C -0.333 175.764 176.094 0.004 0.000 1.042 151 V CA -0.776 61.525 62.300 0.001 0.000 0.877 151 V CB 1.716 33.545 31.823 0.010 0.000 0.996 151 V HN 0.784 nan 8.190 nan 0.000 0.425 152 L N 6.660 127.894 121.223 0.018 0.000 2.349 152 L HA 0.832 5.170 4.340 -0.002 0.000 0.278 152 L C -0.642 176.305 176.870 0.129 0.000 0.996 152 L CA -0.457 54.410 54.840 0.046 0.000 0.825 152 L CB 1.671 43.769 42.059 0.066 0.000 1.243 152 L HN 0.636 nan 8.230 nan 0.000 0.412 153 V N 1.663 121.608 119.914 0.050 0.000 3.158 153 V HA 0.729 4.848 4.120 -0.002 0.000 0.315 153 V C 0.690 176.702 176.094 -0.137 0.000 1.148 153 V CA 0.029 62.368 62.300 0.065 0.000 1.042 153 V CB 1.200 33.033 31.823 0.018 0.000 1.101 153 V HN 0.800 nan 8.190 nan 0.000 0.448 154 A N 1.033 123.790 122.820 -0.105 0.000 1.874 154 A HA 0.439 4.757 4.320 -0.002 0.000 0.214 154 A C 0.817 178.187 177.584 -0.356 0.000 1.189 154 A CA 1.577 53.433 52.037 -0.301 0.000 0.615 154 A CB -0.261 18.845 19.000 0.175 0.000 0.830 154 A HN 0.959 nan 8.150 nan 0.000 0.443 155 I N -0.563 119.814 120.570 -0.321 0.000 2.619 155 I HA 0.370 4.539 4.170 -0.002 0.000 0.292 155 I C -2.011 173.956 176.117 -0.251 0.000 1.100 155 I CA -0.933 60.130 61.300 -0.395 0.000 1.043 155 I CB 2.187 39.722 38.000 -0.775 0.000 1.239 155 I HN 0.086 nan 8.210 nan 0.000 0.420 156 D N 6.432 126.718 120.400 -0.190 0.000 2.427 156 D HA 0.310 4.949 4.640 -0.002 0.000 0.226 156 D C 0.707 176.952 176.300 -0.093 0.000 1.076 156 D CA -0.323 53.608 54.000 -0.113 0.000 0.849 156 D CB 1.098 41.849 40.800 -0.081 0.000 1.052 156 D HN 0.497 nan 8.370 nan 0.000 0.515 157 R N 2.285 122.750 120.500 -0.058 0.000 2.237 157 R HA -0.049 4.290 4.340 -0.002 0.000 0.219 157 R C 0.489 176.804 176.300 0.024 0.000 1.080 157 R CA 0.460 56.567 56.100 0.011 0.000 0.995 157 R CB -0.193 30.140 30.300 0.055 0.000 0.875 157 R HN 0.596 nan 8.270 nan 0.000 0.462 158 Q N 0.486 120.288 119.800 0.003 0.000 2.475 158 Q HA -0.203 4.135 4.340 -0.002 0.000 0.280 158 Q C -1.029 174.986 176.000 0.026 0.000 1.234 158 Q CA 1.209 57.018 55.803 0.009 0.000 0.873 158 Q CB -1.455 27.283 28.738 0.001 0.000 1.256 158 Q HN 0.617 nan 8.270 nan 0.000 0.475 159 E N -0.508 119.711 120.200 0.032 0.000 2.256 159 E HA 0.597 4.946 4.350 -0.002 0.000 0.267 159 E C -0.780 175.836 176.600 0.026 0.000 0.892 159 E CA -1.223 55.199 56.400 0.036 0.000 0.775 159 E CB 1.535 31.266 29.700 0.052 0.000 1.207 159 E HN -0.014 nan 8.360 nan 0.000 0.420 160 K N 1.088 121.502 120.400 0.025 0.000 2.440 160 K HA 0.163 4.482 4.320 -0.002 0.000 0.270 160 K C 0.419 177.030 176.600 0.019 0.000 0.980 160 K CA 0.472 56.770 56.287 0.019 0.000 0.953 160 K CB 0.513 33.024 32.500 0.018 0.000 0.925 160 K HN 0.689 nan 8.250 nan 0.000 0.497 161 G N 0.940 109.750 108.800 0.016 0.000 3.019 161 G HA2 0.029 3.988 3.960 -0.002 0.000 0.152 161 G HA3 0.029 3.988 3.960 -0.002 0.000 0.152 161 G C 0.682 175.591 174.900 0.014 0.000 1.320 161 G CA -0.126 44.984 45.100 0.016 0.000 1.013 161 G HN 0.568 nan 8.290 nan 0.000 0.593 162 K N -0.322 120.086 120.400 0.013 0.000 2.052 162 K HA -0.015 4.304 4.320 -0.002 0.000 0.215 162 K C 1.551 178.157 176.600 0.009 0.000 1.053 162 K CA 2.514 58.808 56.287 0.011 0.000 0.934 162 K CB -1.061 31.445 32.500 0.011 0.000 0.717 162 K HN 0.503 nan 8.250 nan 0.000 0.450 163 G N -0.803 108.001 108.800 0.008 0.000 3.227 163 G HA2 0.158 4.117 3.960 -0.002 0.000 0.171 163 G HA3 0.158 4.117 3.960 -0.002 0.000 0.171 163 G C 0.428 175.333 174.900 0.007 0.000 1.463 163 G CA 0.120 45.224 45.100 0.006 0.000 1.016 163 G HN 0.299 nan 8.290 nan 0.000 0.594 164 E N -0.756 119.447 120.200 0.005 0.000 2.290 164 E HA 0.197 4.545 4.350 -0.002 0.000 0.197 164 E C 0.543 177.147 176.600 0.007 0.000 0.948 164 E CA -0.218 56.186 56.400 0.007 0.000 0.895 164 E CB 0.244 29.946 29.700 0.005 0.000 0.865 164 E HN 0.159 nan 8.360 nan 0.000 0.486 165 L N 2.296 123.522 121.223 0.005 0.000 2.417 165 L HA 0.123 4.461 4.340 -0.002 0.000 0.268 165 L C 0.864 177.740 176.870 0.010 0.000 1.158 165 L CA -0.617 54.227 54.840 0.006 0.000 0.819 165 L CB 0.777 42.837 42.059 0.001 0.000 1.112 165 L HN 0.046 nan 8.230 nan 0.000 0.458 166 S N 1.345 117.052 115.700 0.012 0.000 2.608 166 S HA 0.282 4.751 4.470 -0.002 0.000 0.261 166 S C 1.125 175.736 174.600 0.019 0.000 1.314 166 S CA -0.180 58.029 58.200 0.016 0.000 0.992 166 S CB 1.324 64.532 63.200 0.014 0.000 0.935 166 S HN 0.697 nan 8.310 nan 0.000 0.564 167 A N 0.782 123.616 122.820 0.023 0.000 1.933 167 A HA -0.006 4.312 4.320 -0.002 0.000 0.218 167 A C 2.049 179.659 177.584 0.042 0.000 1.175 167 A CA 1.333 53.389 52.037 0.033 0.000 0.628 167 A CB -1.017 18.002 19.000 0.031 0.000 0.814 167 A HN 0.830 nan 8.150 nan 0.000 0.444 168 I N -0.774 119.815 120.570 0.032 0.000 2.202 168 I HA -0.287 3.881 4.170 -0.002 0.000 0.242 168 I C 2.723 178.864 176.117 0.041 0.000 1.091 168 I CA 1.483 62.804 61.300 0.036 0.000 1.368 168 I CB -0.570 37.440 38.000 0.017 0.000 1.058 168 I HN 0.458 nan 8.210 nan 0.000 0.410 169 Q N 0.279 120.095 119.800 0.026 0.000 2.170 169 Q HA -0.208 4.130 4.340 -0.002 0.000 0.203 169 Q C 2.076 178.086 176.000 0.016 0.000 0.976 169 Q CA 1.111 56.926 55.803 0.020 0.000 0.858 169 Q CB -0.008 28.736 28.738 0.011 0.000 0.907 169 Q HN 0.406 nan 8.270 nan 0.000 0.433 170 E N 0.001 120.213 120.200 0.020 0.000 2.107 170 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 170 E C 2.112 178.718 176.600 0.011 0.000 0.982 170 E CA 0.643 57.045 56.400 0.003 0.000 0.809 170 E CB 0.030 29.736 29.700 0.010 0.000 0.756 170 E HN 0.158 nan 8.360 nan 0.000 0.459 171 V N 1.486 121.458 119.914 0.096 0.000 2.343 171 V HA -0.241 3.878 4.120 -0.002 0.000 0.247 171 V C 2.112 178.328 176.094 0.203 0.000 1.051 171 V CA 1.803 64.253 62.300 0.249 0.000 1.036 171 V CB -0.371 31.606 31.823 0.257 0.000 0.654 171 V HN 0.252 nan 8.190 nan 0.000 0.451 172 E N -0.273 119.989 120.200 0.105 0.000 2.077 172 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 172 E C 2.452 179.066 176.600 0.023 0.000 0.989 172 E CA 1.288 57.732 56.400 0.072 0.000 0.800 172 E CB -0.216 29.511 29.700 0.045 0.000 0.746 172 E HN 0.415 nan 8.360 nan 0.000 0.452 173 R N 0.805 121.293 120.500 -0.020 0.000 2.075 173 R HA -0.160 4.179 4.340 -0.002 0.000 0.232 173 R C 1.341 177.555 176.300 -0.143 0.000 1.126 173 R CA 1.749 57.812 56.100 -0.062 0.000 0.963 173 R CB 0.057 30.319 30.300 -0.063 0.000 0.858 173 R HN 0.096 nan 8.270 nan 0.000 0.435 174 D N -0.690 119.538 120.400 -0.286 0.000 2.162 174 D HA -0.097 4.542 4.640 -0.002 0.000 0.203 174 D C 1.157 177.022 176.300 -0.724 0.000 0.967 174 D CA 1.166 54.795 54.000 -0.617 0.000 0.840 174 D CB 0.032 40.208 40.800 -1.040 0.000 0.972 174 D HN 0.263 nan 8.370 nan 0.000 0.482 175 F N -1.026 118.925 119.950 0.002 0.000 2.706 175 F HA 0.336 4.862 4.527 -0.003 0.000 0.308 175 F C 1.842 177.642 175.800 0.000 0.000 1.095 175 F CA 0.153 58.153 58.000 0.000 0.000 1.244 175 F CB 0.292 39.293 39.000 0.002 0.000 1.063 175 F HN -0.017 nan 8.300 nan 0.000 0.582 176 G N 0.705 109.567 108.800 0.104 0.000 2.148 176 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.254 176 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.254 176 G C 0.347 175.293 174.900 0.078 0.000 0.981 176 G CA 0.154 45.294 45.100 0.067 0.000 0.670 176 G HN 0.585 nan 8.290 nan 0.000 0.528 177 C N -0.852 118.512 119.300 0.106 0.000 2.401 177 C HA 0.980 5.438 4.460 -0.002 0.000 0.356 177 C C 1.034 176.064 174.990 0.066 0.000 1.192 177 C CA -0.608 58.458 59.018 0.080 0.000 2.028 177 C CB 1.328 29.116 27.740 0.080 0.000 2.344 177 C HN 1.740 nan 8.230 nan 0.000 0.525 178 A N 1.064 123.914 122.820 0.051 0.000 2.340 178 A HA 0.608 4.926 4.320 -0.002 0.000 0.268 178 A C -0.251 177.355 177.584 0.037 0.000 1.100 178 A CA -0.320 51.741 52.037 0.041 0.000 0.803 178 A CB 0.146 19.167 19.000 0.035 0.000 1.043 178 A HN 1.126 nan 8.150 nan 0.000 0.488 179 V N 3.974 123.907 119.914 0.031 0.000 2.394 179 V HA 0.270 4.389 4.120 -0.002 0.000 0.282 179 V C -0.396 175.701 176.094 0.005 0.000 1.031 179 V CA -0.457 61.856 62.300 0.022 0.000 0.881 179 V CB 1.145 32.984 31.823 0.025 0.000 0.982 179 V HN 0.672 nan 8.190 nan 0.000 0.451 180 I N 4.728 125.295 120.570 -0.004 0.000 2.377 180 I HA 0.498 4.666 4.170 -0.002 0.000 0.293 180 I C 0.395 176.481 176.117 -0.051 0.000 0.987 180 I CA 0.033 61.322 61.300 -0.019 0.000 1.185 180 I CB 1.855 39.847 38.000 -0.014 0.000 1.341 180 I HN 0.760 nan 8.210 nan 0.000 0.455 181 S N 5.738 121.392 115.700 -0.077 0.000 2.566 181 S HA 0.645 5.114 4.470 -0.002 0.000 0.298 181 S C 1.030 175.517 174.600 -0.187 0.000 1.083 181 S CA -0.763 57.348 58.200 -0.148 0.000 0.978 181 S CB 1.831 64.945 63.200 -0.144 0.000 1.073 181 S HN 0.442 nan 8.310 nan 0.000 0.491 182 I N 0.973 121.333 120.570 -0.350 0.000 2.202 182 I HA -0.012 4.157 4.170 -0.002 0.000 0.242 182 I C 0.877 176.838 176.117 -0.260 0.000 1.091 182 I CA 1.030 62.114 61.300 -0.361 0.000 1.368 182 I CB -0.303 37.183 38.000 -0.857 0.000 1.058 182 I HN 0.687 nan 8.210 nan 0.000 0.410 183 V N -2.798 116.934 119.914 -0.303 0.000 3.182 183 V HA 0.782 4.901 4.120 -0.002 0.000 0.308 183 V C -0.626 175.364 176.094 -0.173 0.000 1.240 183 V CA -0.540 61.647 62.300 -0.189 0.000 1.063 183 V CB 1.796 33.548 31.823 -0.120 0.000 1.076 183 V HN 0.184 nan 8.190 nan 0.000 0.446 184 S N 0.605 116.226 115.700 -0.131 0.000 2.627 184 S HA 0.606 5.074 4.470 -0.002 0.000 0.283 184 S C 0.416 174.942 174.600 -0.124 0.000 1.127 184 S CA -0.025 58.100 58.200 -0.124 0.000 0.863 184 S CB 1.709 64.859 63.200 -0.082 0.000 1.121 184 S HN 1.703 nan 8.310 nan 0.000 0.479 185 L N 2.070 123.219 121.223 -0.123 0.000 1.997 185 L HA -0.083 4.256 4.340 -0.002 0.000 0.216 185 L C 2.400 179.226 176.870 -0.074 0.000 1.074 185 L CA 2.937 57.698 54.840 -0.131 0.000 0.763 185 L CB -1.691 40.332 42.059 -0.059 0.000 0.890 185 L HN 0.982 nan 8.230 nan 0.000 0.434 186 T N -0.558 113.970 114.554 -0.043 0.000 2.737 186 T HA -0.194 4.155 4.350 -0.002 0.000 0.269 186 T C 1.494 176.187 174.700 -0.012 0.000 1.040 186 T CA 1.558 63.645 62.100 -0.020 0.000 1.142 186 T CB -0.484 68.374 68.868 -0.017 0.000 0.861 186 T HN 0.456 nan 8.240 nan 0.000 0.456 187 D N 1.163 121.548 120.400 -0.025 0.000 2.144 187 D HA 0.003 4.642 4.640 -0.002 0.000 0.200 187 D C 2.130 178.456 176.300 0.045 0.000 0.978 187 D CA 0.675 54.674 54.000 -0.003 0.000 0.833 187 D CB -0.301 40.477 40.800 -0.036 0.000 0.961 187 D HN 0.356 nan 8.370 nan 0.000 0.470 188 L N 0.410 121.642 121.223 0.014 0.000 2.141 188 L HA -0.075 4.263 4.340 -0.002 0.000 0.209 188 L C 2.456 179.403 176.870 0.127 0.000 1.094 188 L CA 0.608 55.499 54.840 0.085 0.000 0.763 188 L CB -0.286 41.779 42.059 0.010 0.000 0.908 188 L HN 0.005 nan 8.230 nan 0.000 0.437 189 I N -0.594 120.010 120.570 0.057 0.000 2.353 189 I HA -0.199 3.970 4.170 -0.002 0.000 0.248 189 I C 2.492 178.628 176.117 0.031 0.000 1.119 189 I CA 1.182 62.503 61.300 0.035 0.000 1.417 189 I CB -0.448 37.561 38.000 0.016 0.000 1.078 189 I HN 0.206 nan 8.210 nan 0.000 0.421 190 T N 0.193 114.772 114.554 0.043 0.000 2.708 190 T HA -0.246 4.102 4.350 -0.002 0.000 0.266 190 T C 1.798 176.520 174.700 0.037 0.000 1.037 190 T CA 1.544 63.661 62.100 0.028 0.000 1.146 190 T CB -0.525 68.361 68.868 0.030 0.000 0.865 190 T HN 0.333 nan 8.240 nan 0.000 0.435 191 Y N 1.895 122.185 120.300 -0.016 0.000 2.081 191 Y HA -0.178 4.371 4.550 -0.002 0.000 0.280 191 Y C 2.057 177.943 175.900 -0.024 0.000 1.163 191 Y CA 1.342 59.437 58.100 -0.007 0.000 1.135 191 Y CB -0.572 37.901 38.460 0.021 0.000 0.970 191 Y HN 0.114 nan 8.280 nan 0.000 0.498 192 L N -0.085 121.146 121.223 0.015 0.000 2.046 192 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 192 L C 2.397 179.174 176.870 -0.154 0.000 1.077 192 L CA 1.833 56.597 54.840 -0.127 0.000 0.747 192 L CB -0.573 41.413 42.059 -0.123 0.000 0.896 192 L HN 0.290 nan 8.230 nan 0.000 0.432 193 E N -0.258 119.884 120.200 -0.096 0.000 2.204 193 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 193 E C 0.694 177.237 176.600 -0.095 0.000 0.989 193 E CA 0.570 56.922 56.400 -0.080 0.000 0.824 193 E CB 0.120 29.792 29.700 -0.046 0.000 0.756 193 E HN 0.521 nan 8.360 nan 0.000 0.477 194 Q N 1.433 121.157 119.800 -0.127 0.000 2.963 194 Q HA 0.107 4.446 4.340 -0.002 0.000 0.262 194 Q C -0.516 175.361 176.000 -0.205 0.000 1.318 194 Q CA -0.190 55.536 55.803 -0.129 0.000 1.089 194 Q CB 0.556 29.234 28.738 -0.099 0.000 1.424 194 Q HN 0.021 nan 8.270 nan 0.000 0.560 195 Q N 0.446 120.147 119.800 -0.164 0.000 2.331 195 Q HA 0.370 4.709 4.340 -0.002 0.000 0.272 195 Q C -0.930 175.034 176.000 -0.060 0.000 1.062 195 Q CA -0.726 54.982 55.803 -0.159 0.000 0.806 195 Q CB 1.847 30.465 28.738 -0.200 0.000 1.312 195 Q HN 0.553 nan 8.270 nan 0.000 0.431 196 G N 3.711 112.511 108.800 0.000 0.000 2.508 196 G HA2 0.071 4.030 3.960 -0.002 0.000 0.301 196 G HA3 0.071 4.030 3.960 -0.002 0.000 0.301 196 G C -0.125 174.851 174.900 0.126 0.000 0.965 196 G CA -0.411 44.766 45.100 0.129 0.000 1.339 196 G HN 0.731 nan 8.290 nan 0.000 0.455 197 N N 2.113 120.795 118.700 -0.029 0.000 2.822 197 N HA -0.195 4.544 4.740 -0.002 0.000 0.307 197 N C 1.275 176.666 175.510 -0.199 0.000 1.153 197 N CA 0.627 53.580 53.050 -0.163 0.000 0.852 197 N CB -0.252 38.078 38.487 -0.262 0.000 1.039 197 N HN 0.722 nan 8.380 nan 0.000 0.597 198 N N 0.580 119.244 118.700 -0.060 0.000 2.028 198 N HA -0.180 4.559 4.740 -0.002 0.000 0.194 198 N C 1.745 177.242 175.510 -0.022 0.000 1.050 198 N CA 2.002 55.054 53.050 0.004 0.000 0.848 198 N CB -0.159 38.335 38.487 0.011 0.000 1.038 198 N HN 0.641 nan 8.380 nan 0.000 0.423 199 T N -0.932 113.596 114.554 -0.043 0.000 2.803 199 T HA -0.193 4.156 4.350 -0.002 0.000 0.269 199 T C 1.639 176.305 174.700 -0.056 0.000 1.052 199 T CA 1.210 63.290 62.100 -0.034 0.000 1.136 199 T CB -0.338 68.512 68.868 -0.031 0.000 0.864 199 T HN 0.312 nan 8.240 nan 0.000 0.467 200 E N 0.992 121.111 120.200 -0.135 0.000 2.031 200 E HA -0.235 4.113 4.350 -0.002 0.000 0.193 200 E C 2.081 178.608 176.600 -0.121 0.000 0.994 200 E CA 1.402 57.697 56.400 -0.175 0.000 0.800 200 E CB -0.253 29.257 29.700 -0.316 0.000 0.752 200 E HN 0.836 nan 8.360 nan 0.000 0.447 201 H N 0.098 119.167 119.070 -0.003 0.000 2.428 201 H HA -0.047 4.507 4.556 -0.002 0.000 0.296 201 H C 2.239 177.572 175.328 0.008 0.000 1.062 201 H CA 0.931 56.978 56.048 -0.002 0.000 1.350 201 H CB 0.052 29.808 29.762 -0.011 0.000 1.403 201 H HN 0.179 nan 8.280 nan 0.000 0.533 202 L N 0.933 122.221 121.223 0.108 0.000 2.012 202 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 202 L C 2.039 178.947 176.870 0.063 0.000 1.073 202 L CA 1.538 56.422 54.840 0.074 0.000 0.748 202 L CB -0.002 42.085 42.059 0.047 0.000 0.891 202 L HN 0.208 nan 8.230 nan 0.000 0.431 203 E N 0.327 120.554 120.200 0.047 0.000 2.047 203 E HA -0.191 4.158 4.350 -0.002 0.000 0.191 203 E C 2.250 178.889 176.600 0.065 0.000 0.987 203 E CA 1.364 57.789 56.400 0.043 0.000 0.799 203 E CB -0.539 29.175 29.700 0.022 0.000 0.752 203 E HN 0.670 nan 8.360 nan 0.000 0.449 204 A N 1.009 123.876 122.820 0.078 0.000 1.972 204 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 204 A C 2.598 180.264 177.584 0.136 0.000 1.169 204 A CA 1.353 53.452 52.037 0.104 0.000 0.635 204 A CB -0.554 18.510 19.000 0.107 0.000 0.810 204 A HN 0.136 nan 8.150 nan 0.000 0.446 205 V N -0.164 119.819 119.914 0.116 0.000 2.379 205 V HA -0.222 3.896 4.120 -0.002 0.000 0.245 205 V C 2.438 178.624 176.094 0.153 0.000 1.044 205 V CA 2.214 64.588 62.300 0.122 0.000 1.036 205 V CB -0.565 31.304 31.823 0.077 0.000 0.664 205 V HN 0.529 nan 8.190 nan 0.000 0.453 206 K N 0.016 120.481 120.400 0.108 0.000 2.057 206 K HA -0.139 4.180 4.320 -0.002 0.000 0.207 206 K C 2.281 178.932 176.600 0.085 0.000 1.049 206 K CA 1.468 57.807 56.287 0.086 0.000 0.931 206 K CB -0.349 32.185 32.500 0.056 0.000 0.714 206 K HN 0.476 nan 8.250 nan 0.000 0.440 207 A N 0.348 123.223 122.820 0.092 0.000 1.898 207 A HA -0.198 4.120 4.320 -0.002 0.000 0.216 207 A C 2.020 179.654 177.584 0.082 0.000 1.181 207 A CA 1.230 53.307 52.037 0.066 0.000 0.620 207 A CB -0.757 18.284 19.000 0.069 0.000 0.819 207 A HN 0.439 nan 8.150 nan 0.000 0.442 208 Y N 0.323 120.657 120.300 0.058 0.000 2.224 208 Y HA -0.198 4.351 4.550 -0.002 0.000 0.289 208 Y C 2.543 178.527 175.900 0.139 0.000 1.146 208 Y CA 2.114 60.291 58.100 0.128 0.000 1.182 208 Y CB -0.213 38.340 38.460 0.156 0.000 0.983 208 Y HN 0.328 nan 8.280 nan 0.000 0.524 209 R N 0.338 120.970 120.500 0.220 0.000 2.070 209 R HA -0.175 4.163 4.340 -0.002 0.000 0.232 209 R C 2.448 178.743 176.300 -0.008 0.000 1.138 209 R CA 1.465 57.643 56.100 0.131 0.000 0.936 209 R CB -0.767 29.608 30.300 0.126 0.000 0.839 209 R HN 0.387 nan 8.270 nan 0.000 0.429 210 A N 0.724 123.528 122.820 -0.027 0.000 1.971 210 A HA -0.313 4.006 4.320 -0.002 0.000 0.222 210 A C 2.060 179.543 177.584 -0.168 0.000 1.182 210 A CA 2.073 54.066 52.037 -0.074 0.000 0.649 210 A CB -0.677 18.288 19.000 -0.059 0.000 0.818 210 A HN 0.664 nan 8.150 nan 0.000 0.458 211 Q N -3.158 116.450 119.800 -0.320 0.000 2.398 211 Q HA -0.000 4.338 4.340 -0.002 0.000 0.204 211 Q C 0.562 176.115 176.000 -0.746 0.000 0.932 211 Q CA 0.786 56.241 55.803 -0.581 0.000 0.916 211 Q CB 0.164 28.400 28.738 -0.836 0.000 1.024 211 Q HN 0.785 nan 8.270 nan 0.000 0.504 212 Y N -1.868 118.291 120.300 -0.235 0.000 2.563 212 Y HA 0.367 4.915 4.550 -0.002 0.000 0.250 212 Y C 0.917 176.763 175.900 -0.090 0.000 1.126 212 Y CA -0.230 57.750 58.100 -0.199 0.000 1.231 212 Y CB 0.415 38.666 38.460 -0.348 0.000 1.288 212 Y HN 0.020 nan 8.280 nan 0.000 0.537 213 G N 0.847 109.671 108.800 0.040 0.000 2.664 213 G HA2 0.357 4.316 3.960 -0.002 0.000 0.242 213 G HA3 0.357 4.316 3.960 -0.002 0.000 0.242 213 G C -0.037 174.886 174.900 0.040 0.000 1.225 213 G CA 0.112 45.244 45.100 0.053 0.000 0.849 213 G HN 0.150 nan 8.290 nan 0.000 0.581 214 I N 0.000 120.596 120.570 0.043 0.000 2.984 214 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 214 I CA 0.000 61.319 61.300 0.032 0.000 1.566 214 I CB 0.000 38.012 38.000 0.021 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494