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 3k42_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKTcDLVGXX XXESEKQLAL LKRLTPLFQK SFESTVGQSP DMYSYVFRVc DATA SEQUENCE REAGQHSSGA GLVQIQKSNG KETVVGRFNE TQIFQGSNWI MLIYKGGDEY DATA SEQUENCE DNHcGREQRR AVVMIScNRH TLADNFNPVS EXXXXXXXcF YLFEMDSSLA DATA SEQUENCE cS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.605 176.600 0.008 0.000 1.382 3 E CA 0.000 56.400 56.400 0.000 0.000 0.976 3 E CB 0.000 29.703 29.700 0.006 0.000 0.812 4 K N 1.534 121.951 120.400 0.030 0.000 2.379 4 K HA 0.209 4.518 4.320 -0.019 0.000 0.284 4 K C 0.082 176.711 176.600 0.048 0.000 1.044 4 K CA 0.295 56.636 56.287 0.090 0.000 0.974 4 K CB 1.425 34.035 32.500 0.183 0.000 0.962 4 K HN 0.100 nan 8.250 nan 0.000 0.474 5 T N 1.118 115.693 114.554 0.034 0.000 2.768 5 T HA 0.257 4.596 4.350 -0.019 0.000 0.268 5 T C -0.239 174.494 174.700 0.055 0.000 0.969 5 T CA -0.557 61.474 62.100 -0.115 0.000 1.008 5 T CB 0.604 69.414 68.868 -0.097 0.000 1.371 5 T HN 0.588 nan 8.240 nan 0.000 0.587 6 c N 2.623 121.200 118.600 -0.040 0.000 2.642 6 c HA 0.340 4.899 4.570 -0.019 0.000 0.420 6 c C -0.163 173.990 174.090 0.104 0.000 1.349 6 c CA -0.247 56.150 56.329 0.113 0.000 1.821 6 c CB -0.921 41.637 42.510 0.080 0.000 2.637 6 c HN 0.672 nan 8.230 nan 0.000 0.605 7 D N 3.107 123.571 120.400 0.106 0.000 2.414 7 D HA 0.391 5.019 4.640 -0.019 0.000 0.232 7 D C -0.381 175.951 176.300 0.052 0.000 1.070 7 D CA -0.277 53.756 54.000 0.055 0.000 0.839 7 D CB 1.075 41.885 40.800 0.017 0.000 1.079 7 D HN 0.210 nan 8.370 nan 0.000 0.521 8 L N 2.113 123.361 121.223 0.041 0.000 2.455 8 L HA 0.074 4.403 4.340 -0.019 0.000 0.272 8 L C 0.615 177.500 176.870 0.026 0.000 1.174 8 L CA -0.030 54.828 54.840 0.029 0.000 0.869 8 L CB 0.307 42.372 42.059 0.011 0.000 1.130 8 L HN 0.128 nan 8.230 nan 0.000 0.474 9 V N 3.266 123.199 119.914 0.032 0.000 2.872 9 V HA 0.572 4.680 4.120 -0.019 0.000 0.307 9 V C 0.916 177.030 176.094 0.032 0.000 1.072 9 V CA 0.848 63.170 62.300 0.038 0.000 1.148 9 V CB 0.443 32.300 31.823 0.057 0.000 0.954 9 V HN 1.092 nan 8.190 nan 0.000 0.490 16 S N 2.126 117.830 115.700 0.008 0.000 3.391 16 S HA -0.217 4.242 4.470 -0.019 0.000 0.458 16 S C 1.027 175.626 174.600 -0.002 0.000 0.812 16 S CA 1.317 59.519 58.200 0.003 0.000 1.366 16 S CB -0.848 62.348 63.200 -0.007 0.000 0.943 16 S HN 0.786 nan 8.310 nan 0.000 0.680 17 E N 2.409 122.610 120.200 0.002 0.000 2.338 17 E HA -0.146 4.193 4.350 -0.019 0.000 0.197 17 E C 1.692 178.290 176.600 -0.003 0.000 1.007 17 E CA 1.026 57.427 56.400 0.002 0.000 0.849 17 E CB -0.105 29.597 29.700 0.003 0.000 0.774 17 E HN 0.798 nan 8.360 nan 0.000 0.506 18 K N 1.122 121.518 120.400 -0.006 0.000 2.057 18 K HA -0.159 4.150 4.320 -0.019 0.000 0.206 18 K C 2.243 178.828 176.600 -0.025 0.000 1.050 18 K CA 1.418 57.698 56.287 -0.012 0.000 0.935 18 K CB 0.090 32.587 32.500 -0.005 0.000 0.715 18 K HN 0.128 nan 8.250 nan 0.000 0.439 19 Q N 0.230 120.006 119.800 -0.041 0.000 2.230 19 Q HA -0.059 4.270 4.340 -0.019 0.000 0.202 19 Q C 2.108 178.094 176.000 -0.023 0.000 0.963 19 Q CA 0.884 56.647 55.803 -0.067 0.000 0.866 19 Q CB 0.109 28.782 28.738 -0.109 0.000 0.931 19 Q HN 0.351 nan 8.270 nan 0.000 0.452 20 L N -0.164 121.055 121.223 -0.005 0.000 2.156 20 L HA -0.117 4.212 4.340 -0.019 0.000 0.208 20 L C 2.370 179.252 176.870 0.021 0.000 1.095 20 L CA 0.735 55.585 54.840 0.017 0.000 0.770 20 L CB -0.355 41.714 42.059 0.017 0.000 0.914 20 L HN 0.194 nan 8.230 nan 0.000 0.439 21 A N -0.025 122.799 122.820 0.006 0.000 1.898 21 A HA -0.140 4.169 4.320 -0.019 0.000 0.216 21 A C 2.202 179.788 177.584 0.003 0.000 1.181 21 A CA 1.117 53.155 52.037 0.002 0.000 0.620 21 A CB -0.603 18.393 19.000 -0.007 0.000 0.819 21 A HN 0.325 nan 8.150 nan 0.000 0.442 22 L N -1.030 120.193 121.223 0.001 0.000 2.079 22 L HA -0.201 4.128 4.340 -0.019 0.000 0.210 22 L C 2.479 179.374 176.870 0.041 0.000 1.081 22 L CA 0.798 55.642 54.840 0.006 0.000 0.752 22 L CB -0.471 41.582 42.059 -0.010 0.000 0.896 22 L HN 0.313 nan 8.230 nan 0.000 0.433 23 L N -0.198 121.066 121.223 0.068 0.000 2.046 23 L HA -0.220 4.109 4.340 -0.019 0.000 0.208 23 L C 2.505 179.465 176.870 0.149 0.000 1.077 23 L CA 1.769 56.704 54.840 0.158 0.000 0.747 23 L CB -0.587 41.568 42.059 0.160 0.000 0.896 23 L HN 0.139 nan 8.230 nan 0.000 0.432 24 K N -1.113 119.323 120.400 0.059 0.000 2.057 24 K HA -0.171 4.138 4.320 -0.019 0.000 0.206 24 K C 2.207 178.756 176.600 -0.086 0.000 1.050 24 K CA 1.048 57.325 56.287 -0.017 0.000 0.935 24 K CB -0.227 32.267 32.500 -0.012 0.000 0.715 24 K HN 0.176 nan 8.250 nan 0.000 0.439 25 R N 0.821 121.294 120.500 -0.045 0.000 2.152 25 R HA -0.115 4.214 4.340 -0.019 0.000 0.232 25 R C 1.266 177.520 176.300 -0.076 0.000 1.117 25 R CA 0.984 57.051 56.100 -0.055 0.000 0.981 25 R CB 0.067 30.351 30.300 -0.026 0.000 0.870 25 R HN 0.048 nan 8.270 nan 0.000 0.451 26 L N 0.458 121.641 121.223 -0.066 0.000 2.607 26 L HA 0.034 4.363 4.340 -0.019 0.000 0.228 26 L C 2.120 178.766 176.870 -0.375 0.000 1.123 26 L CA 1.031 55.838 54.840 -0.055 0.000 0.890 26 L CB 0.050 42.194 42.059 0.143 0.000 1.103 26 L HN 0.240 nan 8.230 nan 0.000 0.468 27 T N -2.389 111.696 114.554 -0.781 0.000 2.737 27 T HA -0.146 4.192 4.350 -0.019 0.000 0.269 27 T C -0.339 173.838 174.700 -0.872 0.000 1.040 27 T CA 1.063 62.193 62.100 -1.617 0.000 1.142 27 T CB -1.492 66.831 68.868 -0.907 0.000 0.861 27 T HN 0.164 nan 8.240 nan 0.000 0.456 28 P HA 0.062 nan 4.420 nan 0.000 0.223 28 P C 1.310 178.559 177.300 -0.084 0.000 1.144 28 P CA 0.801 63.789 63.100 -0.186 0.000 0.783 28 P CB -0.291 31.347 31.700 -0.105 0.000 0.771 29 L N -3.638 117.563 121.223 -0.036 0.000 2.477 29 L HA 0.058 4.386 4.340 -0.019 0.000 0.220 29 L C 1.861 178.871 176.870 0.234 0.000 1.106 29 L CA 0.205 55.142 54.840 0.162 0.000 0.851 29 L CB -0.792 41.427 42.059 0.267 0.000 0.994 29 L HN -0.103 nan 8.230 nan 0.000 0.462 30 F N 1.510 121.436 119.950 -0.040 0.000 2.147 30 F HA -0.262 4.254 4.527 -0.019 0.000 0.301 30 F C 2.400 178.120 175.800 -0.133 0.000 1.084 30 F CA 1.246 59.185 58.000 -0.102 0.000 1.268 30 F CB -1.001 37.938 39.000 -0.101 0.000 1.009 30 F HN 0.224 nan 8.300 nan 0.000 0.486 31 Q N -0.028 119.821 119.800 0.082 0.000 2.389 31 Q HA 0.019 4.348 4.340 -0.019 0.000 0.204 31 Q C 0.527 176.462 176.000 -0.108 0.000 0.944 31 Q CA 0.537 56.325 55.803 -0.024 0.000 0.908 31 Q CB -0.156 28.565 28.738 -0.028 0.000 1.002 31 Q HN 0.253 nan 8.270 nan 0.000 0.493 32 K N 0.123 120.436 120.400 -0.144 0.000 2.126 32 K HA 0.432 4.741 4.320 -0.019 0.000 0.257 32 K C -0.266 176.002 176.600 -0.553 0.000 1.007 32 K CA -0.278 55.797 56.287 -0.354 0.000 0.928 32 K CB 1.180 33.426 32.500 -0.424 0.000 1.013 32 K HN -0.127 nan 8.250 nan 0.000 0.473 33 S N 1.375 116.658 115.700 -0.697 0.000 2.502 33 S HA 0.588 5.047 4.470 -0.019 0.000 0.304 33 S C -1.430 172.676 174.600 -0.824 0.000 1.097 33 S CA -0.787 57.053 58.200 -0.600 0.000 1.045 33 S CB 0.270 63.286 63.200 -0.306 0.000 1.019 33 S HN 0.379 nan 8.310 nan 0.000 0.481 34 F N 2.734 122.559 119.950 -0.209 0.000 2.495 34 F HA 0.679 5.193 4.527 -0.021 0.000 0.327 34 F C 0.450 176.111 175.800 -0.231 0.000 1.103 34 F CA -0.634 57.231 58.000 -0.226 0.000 0.949 34 F CB 1.684 40.441 39.000 -0.406 0.000 1.142 34 F HN 0.433 nan 8.300 nan 0.000 0.457 35 E N 1.480 121.817 120.200 0.228 0.000 2.392 35 E HA 0.533 4.872 4.350 -0.019 0.000 0.279 35 E C -1.839 175.094 176.600 0.555 0.000 0.964 35 E CA -0.459 56.144 56.400 0.337 0.000 0.777 35 E CB 2.454 32.263 29.700 0.182 0.000 1.249 35 E HN 0.544 nan 8.360 nan 0.000 0.449 36 S N 1.393 117.441 115.700 0.580 0.000 2.562 36 S HA 0.487 4.946 4.470 -0.019 0.000 0.274 36 S C -1.512 173.335 174.600 0.412 0.000 1.160 36 S CA -0.396 58.073 58.200 0.448 0.000 0.933 36 S CB 1.314 64.745 63.200 0.386 0.000 1.100 36 S HN 0.380 nan 8.310 nan 0.000 0.468 37 T N 3.738 118.464 114.554 0.286 0.000 2.824 37 T HA 0.700 5.039 4.350 -0.019 0.000 0.280 37 T C -0.183 174.657 174.700 0.233 0.000 0.995 37 T CA -0.486 61.765 62.100 0.253 0.000 1.009 37 T CB 1.184 70.150 68.868 0.163 0.000 0.955 37 T HN 0.960 nan 8.240 nan 0.000 0.452 38 V N -0.256 119.822 119.914 0.275 0.000 3.040 38 V HA 1.070 5.179 4.120 -0.019 0.000 0.312 38 V C 0.074 176.289 176.094 0.202 0.000 1.115 38 V CA -0.302 62.136 62.300 0.230 0.000 0.998 38 V CB 1.080 33.068 31.823 0.275 0.000 1.042 38 V HN 1.370 nan 8.190 nan 0.000 0.433 39 G N 1.757 110.643 108.800 0.144 0.000 2.699 39 G HA2 0.288 4.237 3.960 -0.019 0.000 0.686 39 G HA3 0.288 4.237 3.960 -0.019 0.000 0.686 39 G C -1.009 173.926 174.900 0.059 0.000 1.301 39 G CA -0.138 45.029 45.100 0.112 0.000 0.816 39 G HN 1.745 nan 8.290 nan 0.000 0.595 40 Q N -0.081 119.741 119.800 0.037 0.000 2.345 40 Q HA 0.734 5.062 4.340 -0.019 0.000 0.268 40 Q C 0.164 176.162 176.000 -0.004 0.000 1.054 40 Q CA -0.690 55.124 55.803 0.017 0.000 0.835 40 Q CB 1.510 30.260 28.738 0.019 0.000 1.339 40 Q HN 0.910 nan 8.270 nan 0.000 0.447 41 S N 3.358 119.052 115.700 -0.010 0.000 2.573 41 S HA 0.052 4.510 4.470 -0.019 0.000 0.297 41 S C -1.514 173.075 174.600 -0.019 0.000 1.280 41 S CA -0.186 58.001 58.200 -0.023 0.000 1.061 41 S CB 0.015 63.207 63.200 -0.015 0.000 0.812 41 S HN 0.575 nan 8.310 nan 0.000 0.500 42 P HA 0.285 nan 4.420 nan 0.000 0.263 42 P C -0.915 176.327 177.300 -0.097 0.000 1.448 42 P CA -0.013 63.056 63.100 -0.052 0.000 0.983 42 P CB 0.030 31.707 31.700 -0.039 0.000 1.481 43 D N 0.096 120.439 120.400 -0.095 0.000 2.722 43 D HA 0.188 4.817 4.640 -0.019 0.000 0.239 43 D C 0.509 176.657 176.300 -0.254 0.000 1.249 43 D CA 0.103 54.002 54.000 -0.168 0.000 0.830 43 D CB -0.145 40.635 40.800 -0.035 0.000 1.025 43 D HN 0.161 nan 8.370 nan 0.000 0.486 44 M N 0.511 119.969 119.600 -0.237 0.000 2.242 44 M HA 0.298 4.767 4.480 -0.019 0.000 0.344 44 M C -0.605 175.479 176.300 -0.359 0.000 1.140 44 M CA -0.028 55.175 55.300 -0.162 0.000 1.160 44 M CB 0.754 33.317 32.600 -0.063 0.000 1.491 44 M HN 0.024 nan 8.290 nan 0.000 0.459 45 Y N -0.190 120.131 120.300 0.035 0.000 2.485 45 Y HA 0.426 4.964 4.550 -0.019 0.000 0.345 45 Y C -0.014 175.861 175.900 -0.041 0.000 0.998 45 Y CA -0.652 57.419 58.100 -0.049 0.000 1.059 45 Y CB 2.233 40.626 38.460 -0.113 0.000 1.234 45 Y HN 0.577 nan 8.280 nan 0.000 0.461 46 S N 2.226 117.955 115.700 0.049 0.000 2.552 46 S HA 0.528 4.987 4.470 -0.019 0.000 0.314 46 S C -1.757 172.845 174.600 0.003 0.000 1.099 46 S CA -0.475 57.781 58.200 0.093 0.000 1.070 46 S CB 0.137 63.392 63.200 0.091 0.000 0.998 46 S HN 0.490 nan 8.310 nan 0.000 0.474 47 Y N 3.206 123.705 120.300 0.331 0.000 2.335 47 Y HA 0.528 5.067 4.550 -0.019 0.000 0.339 47 Y C 0.115 176.210 175.900 0.326 0.000 0.987 47 Y CA -0.652 57.667 58.100 0.365 0.000 1.140 47 Y CB 1.470 40.258 38.460 0.547 0.000 1.173 47 Y HN 0.355 nan 8.280 nan 0.000 0.486 48 V N 5.628 125.711 119.914 0.282 0.000 2.448 48 V HA 0.356 4.465 4.120 -0.019 0.000 0.295 48 V C -0.983 175.164 176.094 0.088 0.000 1.025 48 V CA -0.903 61.473 62.300 0.127 0.000 0.859 48 V CB 1.370 33.234 31.823 0.068 0.000 0.988 48 V HN 0.546 nan 8.190 nan 0.000 0.431 49 F N 6.117 125.893 119.950 -0.290 0.000 2.540 49 F HA 0.796 5.311 4.527 -0.020 0.000 0.317 49 F C -0.313 175.451 175.800 -0.060 0.000 1.104 49 F CA -0.855 56.982 58.000 -0.271 0.000 0.913 49 F CB 1.551 40.122 39.000 -0.714 0.000 1.170 49 F HN 0.371 nan 8.300 nan 0.000 0.450 50 R N 4.140 124.231 120.500 -0.681 0.000 2.651 50 R HA 0.573 4.902 4.340 -0.019 0.000 0.278 50 R C -1.808 174.067 176.300 -0.708 0.000 1.010 50 R CA -1.201 54.508 56.100 -0.651 0.000 0.896 50 R CB 2.478 32.582 30.300 -0.327 0.000 1.211 50 R HN 0.483 nan 8.270 nan 0.000 0.456 51 V N 2.382 121.988 119.914 -0.514 0.000 2.353 51 V HA 0.049 4.157 4.120 -0.019 0.000 0.264 51 V C 0.508 176.323 176.094 -0.465 0.000 1.049 51 V CA -0.393 61.765 62.300 -0.236 0.000 0.896 51 V CB 0.649 32.515 31.823 0.071 0.000 1.025 51 V HN 1.049 nan 8.190 nan 0.000 0.475 52 c N 4.785 123.087 118.600 -0.497 0.000 4.432 52 c HA -0.128 4.431 4.570 -0.019 0.000 0.294 52 c C 0.830 174.134 174.090 -1.310 0.000 1.398 52 c CA 0.383 56.140 56.329 -0.953 0.000 1.988 52 c CB -2.626 39.147 42.510 -1.229 0.000 1.251 52 c HN 0.889 nan 8.230 nan 0.000 0.791 53 R N -0.288 119.475 120.500 -1.227 0.000 2.764 53 R HA 0.501 4.830 4.340 -0.019 0.000 0.270 53 R C -0.406 175.490 176.300 -0.672 0.000 1.014 53 R CA -0.694 54.849 56.100 -0.929 0.000 0.904 53 R CB 0.723 30.739 30.300 -0.473 0.000 1.236 53 R HN 0.486 nan 8.270 nan 0.000 0.466 54 E N 0.540 120.597 120.200 -0.238 0.000 2.338 54 E HA 0.242 4.581 4.350 -0.019 0.000 0.272 54 E C 0.381 176.956 176.600 -0.042 0.000 1.029 54 E CA 0.016 56.446 56.400 0.050 0.000 0.872 54 E CB 1.309 31.062 29.700 0.088 0.000 1.015 54 E HN 0.637 nan 8.360 nan 0.000 0.417 55 A N 3.931 126.753 122.820 0.003 0.000 1.861 55 A HA 0.101 4.410 4.320 -0.019 0.000 0.212 55 A C 1.278 178.852 177.584 -0.018 0.000 1.199 55 A CA 1.169 53.195 52.037 -0.019 0.000 0.613 55 A CB -0.461 18.559 19.000 0.034 0.000 0.846 55 A HN 0.665 nan 8.150 nan 0.000 0.446 56 G N -2.069 106.730 108.800 -0.002 0.000 2.666 56 G HA2 0.389 4.338 3.960 -0.019 0.000 0.207 56 G HA3 0.389 4.338 3.960 -0.019 0.000 0.207 56 G C 0.435 175.301 174.900 -0.058 0.000 1.481 56 G CA 0.222 45.319 45.100 -0.006 0.000 1.071 56 G HN 0.205 nan 8.290 nan 0.000 0.572 57 Q N -1.279 118.465 119.800 -0.093 0.000 2.245 57 Q HA 0.118 4.447 4.340 -0.019 0.000 0.250 57 Q C 0.327 175.971 176.000 -0.593 0.000 0.830 57 Q CA 0.356 55.968 55.803 -0.317 0.000 0.950 57 Q CB 0.911 29.436 28.738 -0.355 0.000 1.124 57 Q HN 0.700 nan 8.270 nan 0.000 0.502 58 H N -0.599 118.467 119.070 -0.007 0.000 2.750 58 H HA 0.401 4.946 4.556 -0.019 0.000 0.239 58 H C -0.438 174.881 175.328 -0.014 0.000 1.210 58 H CA -0.085 55.957 56.048 -0.009 0.000 0.936 58 H CB 0.916 30.673 29.762 -0.007 0.000 2.074 58 H HN -0.115 nan 8.280 nan 0.000 0.622 59 S N 1.204 116.929 115.700 0.040 0.000 2.389 59 S HA 0.176 4.635 4.470 -0.019 0.000 0.201 59 S C 0.233 174.823 174.600 -0.016 0.000 1.422 59 S CA -0.449 57.760 58.200 0.015 0.000 1.216 59 S CB 1.242 64.450 63.200 0.014 0.000 1.130 59 S HN 0.145 nan 8.310 nan 0.000 0.465 60 S N 1.790 117.474 115.700 -0.026 0.000 2.563 60 S HA 0.336 4.794 4.470 -0.019 0.000 0.294 60 S C 1.507 176.038 174.600 -0.116 0.000 1.279 60 S CA 0.847 59.018 58.200 -0.048 0.000 1.069 60 S CB 0.252 63.422 63.200 -0.049 0.000 0.828 60 S HN 1.230 nan 8.310 nan 0.000 0.497 61 G N 1.914 110.626 108.800 -0.147 0.000 2.175 61 G HA2 -0.217 3.732 3.960 -0.019 0.000 0.265 61 G HA3 -0.217 3.732 3.960 -0.019 0.000 0.265 61 G C 0.196 174.785 174.900 -0.518 0.000 0.979 61 G CA 0.044 44.837 45.100 -0.512 0.000 0.663 61 G HN 1.253 nan 8.290 nan 0.000 0.533 62 A N 0.046 122.781 122.820 -0.141 0.000 2.409 62 A HA 0.690 4.999 4.320 -0.019 0.000 0.262 62 A C 1.508 179.139 177.584 0.079 0.000 1.113 62 A CA 1.119 53.111 52.037 -0.075 0.000 0.790 62 A CB 0.886 19.872 19.000 -0.023 0.000 1.046 62 A HN 1.353 nan 8.150 nan 0.000 0.496 63 G N 1.160 109.953 108.800 -0.011 0.000 2.595 63 G HA2 0.383 4.332 3.960 -0.019 0.000 0.213 63 G HA3 0.383 4.332 3.960 -0.019 0.000 0.213 63 G C 0.191 175.260 174.900 0.282 0.000 1.141 63 G CA 0.278 45.393 45.100 0.024 0.000 0.806 63 G HN 0.666 nan 8.290 nan 0.000 0.530 64 L N 1.167 122.535 121.223 0.242 0.000 2.505 64 L HA 0.579 4.907 4.340 -0.019 0.000 0.266 64 L C -1.178 175.762 176.870 0.117 0.000 0.954 64 L CA -1.057 53.928 54.840 0.242 0.000 0.852 64 L CB 2.330 44.544 42.059 0.257 0.000 1.282 64 L HN -0.001 nan 8.230 nan 0.000 0.403 65 V N 1.390 121.367 119.914 0.105 0.000 2.823 65 V HA 0.573 4.682 4.120 -0.019 0.000 0.312 65 V C -0.904 175.224 176.094 0.056 0.000 1.072 65 V CA -0.673 61.662 62.300 0.059 0.000 0.937 65 V CB 1.780 33.627 31.823 0.039 0.000 1.013 65 V HN 0.897 nan 8.190 nan 0.000 0.430 66 Q N 2.853 122.636 119.800 -0.029 0.000 2.314 66 Q HA 0.644 4.973 4.340 -0.019 0.000 0.259 66 Q C -1.342 174.618 176.000 -0.066 0.000 0.951 66 Q CA -0.611 55.069 55.803 -0.204 0.000 0.909 66 Q CB 1.481 30.068 28.738 -0.252 0.000 1.236 66 Q HN 0.866 nan 8.270 nan 0.000 0.444 67 I N 3.565 124.114 120.570 -0.034 0.000 2.362 67 I HA 0.213 4.371 4.170 -0.019 0.000 0.289 67 I C -0.121 176.060 176.117 0.107 0.000 0.994 67 I CA -0.723 60.609 61.300 0.053 0.000 1.158 67 I CB 1.821 39.846 38.000 0.040 0.000 1.315 67 I HN 0.548 nan 8.210 nan 0.000 0.451 68 Q N 5.773 125.637 119.800 0.106 0.000 2.286 68 Q HA 0.099 4.428 4.340 -0.019 0.000 0.265 68 Q C 0.723 176.672 176.000 -0.085 0.000 1.080 68 Q CA -0.011 55.767 55.803 -0.043 0.000 0.906 68 Q CB 0.835 29.581 28.738 0.012 0.000 1.227 68 Q HN 0.501 nan 8.270 nan 0.000 0.409 69 K N 0.890 121.203 120.400 -0.145 0.000 2.280 69 K HA -0.144 4.164 4.320 -0.019 0.000 0.202 69 K C 1.928 178.486 176.600 -0.071 0.000 1.047 69 K CA 1.325 57.564 56.287 -0.080 0.000 0.942 69 K CB 0.113 32.569 32.500 -0.075 0.000 0.739 69 K HN 0.577 nan 8.250 nan 0.000 0.457 70 S N 2.118 117.758 115.700 -0.100 0.000 2.368 70 S HA -0.147 4.312 4.470 -0.019 0.000 0.224 70 S C 1.419 175.994 174.600 -0.041 0.000 1.029 70 S CA 1.464 59.623 58.200 -0.068 0.000 0.988 70 S CB -0.287 62.866 63.200 -0.079 0.000 0.838 70 S HN 0.476 nan 8.310 nan 0.000 0.462 71 N N -0.647 118.031 118.700 -0.037 0.000 2.143 71 N HA 0.333 5.061 4.740 -0.019 0.000 0.229 71 N C 1.004 176.504 175.510 -0.017 0.000 1.294 71 N CA 0.305 53.341 53.050 -0.024 0.000 0.883 71 N CB 0.092 38.566 38.487 -0.022 0.000 1.148 71 N HN 0.583 nan 8.380 nan 0.000 0.511 72 G N 0.764 109.559 108.800 -0.009 0.000 2.184 72 G HA2 -0.401 3.548 3.960 -0.019 0.000 0.264 72 G HA3 -0.401 3.548 3.960 -0.019 0.000 0.264 72 G C -0.071 174.838 174.900 0.016 0.000 0.975 72 G CA 0.457 45.564 45.100 0.011 0.000 0.642 72 G HN 0.653 nan 8.290 nan 0.000 0.536 73 K N 1.254 121.658 120.400 0.008 0.000 2.472 73 K HA 0.196 4.505 4.320 -0.019 0.000 0.280 73 K C 0.118 176.743 176.600 0.042 0.000 1.028 73 K CA 0.400 56.695 56.287 0.013 0.000 1.045 73 K CB 0.098 32.613 32.500 0.025 0.000 0.902 73 K HN 0.499 nan 8.250 nan 0.000 0.478 74 E N 2.760 122.982 120.200 0.036 0.000 2.175 74 E HA 0.161 4.499 4.350 -0.019 0.000 0.278 74 E C -0.974 175.639 176.600 0.021 0.000 0.969 74 E CA -0.576 55.850 56.400 0.043 0.000 0.796 74 E CB 1.849 31.590 29.700 0.068 0.000 1.104 74 E HN 0.452 nan 8.360 nan 0.000 0.395 75 T N 2.054 116.610 114.554 0.002 0.000 2.791 75 T HA 0.212 4.551 4.350 -0.019 0.000 0.288 75 T C -0.170 174.496 174.700 -0.055 0.000 0.999 75 T CA -0.628 61.454 62.100 -0.030 0.000 0.952 75 T CB 1.006 69.846 68.868 -0.047 0.000 0.938 75 T HN 0.128 nan 8.240 nan 0.000 0.444 76 V N 4.785 124.665 119.914 -0.056 0.000 2.479 76 V HA 0.067 4.175 4.120 -0.019 0.000 0.281 76 V C 1.263 177.295 176.094 -0.103 0.000 1.031 76 V CA 0.135 62.400 62.300 -0.059 0.000 1.038 76 V CB 0.948 32.739 31.823 -0.054 0.000 0.981 76 V HN 0.825 nan 8.190 nan 0.000 0.478 77 V N 3.942 123.800 119.914 -0.094 0.000 2.825 77 V HA 0.392 4.500 4.120 -0.019 0.000 0.246 77 V C 1.043 177.135 176.094 -0.004 0.000 1.068 77 V CA 1.314 63.522 62.300 -0.153 0.000 1.088 77 V CB 0.240 31.949 31.823 -0.189 0.000 0.733 77 V HN 0.962 nan 8.190 nan 0.000 0.468 78 G N -0.219 108.614 108.800 0.056 0.000 2.742 78 G HA2 0.618 4.567 3.960 -0.019 0.000 0.296 78 G HA3 0.618 4.567 3.960 -0.019 0.000 0.296 78 G C -1.381 173.491 174.900 -0.046 0.000 1.436 78 G CA -0.839 44.327 45.100 0.110 0.000 0.928 78 G HN 0.084 nan 8.290 nan 0.000 0.520 79 R N 0.470 120.880 120.500 -0.150 0.000 2.514 79 R HA 0.355 4.683 4.340 -0.019 0.000 0.301 79 R C 0.539 176.510 176.300 -0.548 0.000 0.962 79 R CA -0.901 54.976 56.100 -0.373 0.000 0.882 79 R CB 1.376 31.484 30.300 -0.320 0.000 1.143 79 R HN 0.613 nan 8.270 nan 0.000 0.452 80 F N 0.976 120.529 119.950 -0.661 0.000 2.816 80 F HA 0.043 4.559 4.527 -0.018 0.000 0.302 80 F C 1.158 176.820 175.800 -0.229 0.000 1.178 80 F CA -0.217 57.407 58.000 -0.627 0.000 1.421 80 F CB -0.190 38.469 39.000 -0.569 0.000 1.114 80 F HN 0.409 nan 8.300 nan 0.000 0.573 81 N N 1.050 119.510 118.700 -0.400 0.000 2.280 81 N HA -0.034 4.694 4.740 -0.019 0.000 0.192 81 N C -0.397 175.061 175.510 -0.087 0.000 1.109 81 N CA 0.143 53.064 53.050 -0.215 0.000 0.855 81 N CB -0.295 38.007 38.487 -0.310 0.000 0.974 81 N HN 0.593 nan 8.380 nan 0.000 0.482 82 E N 0.425 120.596 120.200 -0.048 0.000 3.666 82 E HA 0.197 4.536 4.350 -0.019 0.000 0.230 82 E C -1.014 175.663 176.600 0.128 0.000 1.235 82 E CA -0.280 56.137 56.400 0.028 0.000 1.096 82 E CB 0.869 30.577 29.700 0.013 0.000 1.287 82 E HN 0.064 nan 8.360 nan 0.000 0.406 83 T N 1.180 115.828 114.554 0.157 0.000 2.902 83 T HA 0.383 4.721 4.350 -0.019 0.000 0.283 83 T C -0.234 174.535 174.700 0.115 0.000 1.009 83 T CA -0.405 61.843 62.100 0.246 0.000 1.051 83 T CB 1.745 70.788 68.868 0.292 0.000 0.999 83 T HN 0.176 nan 8.240 nan 0.000 0.474 84 Q N 1.433 121.279 119.800 0.078 0.000 2.359 84 Q HA 0.708 5.037 4.340 -0.019 0.000 0.274 84 Q C -1.535 174.346 176.000 -0.199 0.000 1.074 84 Q CA -0.693 55.060 55.803 -0.084 0.000 0.810 84 Q CB 3.012 31.775 28.738 0.041 0.000 1.342 84 Q HN 0.594 nan 8.270 nan 0.000 0.427 85 I N 2.022 122.271 120.570 -0.536 0.000 2.692 85 I HA 0.530 4.689 4.170 -0.019 0.000 0.293 85 I C -1.912 173.770 176.117 -0.725 0.000 1.200 85 I CA -0.592 60.467 61.300 -0.401 0.000 1.036 85 I CB 1.379 39.294 38.000 -0.141 0.000 1.258 85 I HN 0.559 nan 8.210 nan 0.000 0.421 86 F N 5.093 125.104 119.950 0.103 0.000 2.588 86 F HA 0.519 5.034 4.527 -0.020 0.000 0.310 86 F C -0.395 175.433 175.800 0.047 0.000 1.082 86 F CA -0.581 57.474 58.000 0.092 0.000 0.929 86 F CB 1.875 40.972 39.000 0.161 0.000 1.254 86 F HN 0.324 nan 8.300 nan 0.000 0.455 87 Q N 1.441 121.276 119.800 0.058 0.000 2.331 87 Q HA 0.705 5.034 4.340 -0.019 0.000 0.267 87 Q C -0.605 175.042 176.000 -0.589 0.000 1.006 87 Q CA -0.579 55.091 55.803 -0.222 0.000 0.818 87 Q CB 2.086 30.737 28.738 -0.145 0.000 1.276 87 Q HN 0.958 nan 8.270 nan 0.000 0.450 88 G N 0.831 108.803 108.800 -1.379 0.000 2.753 88 G HA2 0.364 4.312 3.960 -0.019 0.000 0.285 88 G HA3 0.364 4.312 3.960 -0.019 0.000 0.285 88 G C -0.803 173.535 174.900 -0.936 0.000 1.344 88 G CA -0.609 43.550 45.100 -1.569 0.000 1.050 88 G HN 0.645 nan 8.290 nan 0.000 0.532 89 S N 0.479 115.808 115.700 -0.619 0.000 2.411 89 S HA 0.259 4.718 4.470 -0.019 0.000 0.304 89 S C 0.527 174.989 174.600 -0.229 0.000 1.098 89 S CA 0.166 58.180 58.200 -0.309 0.000 1.068 89 S CB -0.132 62.986 63.200 -0.137 0.000 1.032 89 S HN 1.775 nan 8.310 nan 0.000 0.511 90 N N 3.983 122.564 118.700 -0.198 0.000 2.846 90 N HA -0.147 4.581 4.740 -0.019 0.000 0.249 90 N C -0.570 175.026 175.510 0.143 0.000 1.090 90 N CA 0.936 53.974 53.050 -0.022 0.000 0.674 90 N CB -2.357 36.156 38.487 0.043 0.000 0.938 90 N HN 1.295 nan 8.380 nan 0.000 0.559 91 W N -1.074 120.236 121.300 0.017 0.000 3.851 91 W HA 0.434 5.081 4.660 -0.022 0.000 0.282 91 W C -2.115 174.424 176.519 0.033 0.000 1.149 91 W CA -1.171 56.186 57.345 0.020 0.000 1.131 91 W CB -0.113 29.356 29.460 0.015 0.000 1.228 91 W HN 0.038 nan 8.180 nan 0.000 0.569 92 I N 4.593 125.428 120.570 0.442 0.000 2.465 92 I HA 0.391 4.550 4.170 -0.019 0.000 0.291 92 I C -0.086 176.294 176.117 0.438 0.000 1.014 92 I CA -1.102 60.403 61.300 0.342 0.000 1.093 92 I CB 2.211 40.304 38.000 0.154 0.000 1.267 92 I HN 0.451 nan 8.210 nan 0.000 0.431 93 M N 7.380 127.282 119.600 0.504 0.000 2.180 93 M HA 0.468 4.937 4.480 -0.019 0.000 0.350 93 M C -1.867 174.567 176.300 0.223 0.000 1.125 93 M CA -0.757 54.745 55.300 0.337 0.000 1.031 93 M CB 1.581 34.413 32.600 0.386 0.000 1.623 93 M HN 0.456 nan 8.290 nan 0.000 0.451 94 L N 7.118 128.390 121.223 0.081 0.000 2.313 94 L HA 0.669 4.998 4.340 -0.019 0.000 0.283 94 L C -1.519 175.302 176.870 -0.081 0.000 1.013 94 L CA -0.241 54.584 54.840 -0.025 0.000 0.816 94 L CB 1.497 43.495 42.059 -0.101 0.000 1.236 94 L HN 0.704 nan 8.230 nan 0.000 0.419 95 I N 5.243 125.795 120.570 -0.031 0.000 2.465 95 I HA 0.357 4.516 4.170 -0.019 0.000 0.291 95 I C -1.235 174.964 176.117 0.137 0.000 1.014 95 I CA -0.610 60.714 61.300 0.039 0.000 1.093 95 I CB 1.725 39.810 38.000 0.142 0.000 1.267 95 I HN 0.529 nan 8.210 nan 0.000 0.431 96 Y N 5.059 125.435 120.300 0.128 0.000 2.331 96 Y HA 0.461 5.000 4.550 -0.018 0.000 0.334 96 Y C -0.013 175.946 175.900 0.098 0.000 0.960 96 Y CA -1.017 57.154 58.100 0.117 0.000 1.130 96 Y CB 2.275 40.819 38.460 0.139 0.000 1.164 96 Y HN 0.491 nan 8.280 nan 0.000 0.458 97 K N 0.410 120.945 120.400 0.225 0.000 2.380 97 K HA 0.612 4.921 4.320 -0.019 0.000 0.243 97 K C 0.406 177.049 176.600 0.072 0.000 1.071 97 K CA -0.514 55.858 56.287 0.142 0.000 0.942 97 K CB 1.352 33.922 32.500 0.117 0.000 1.324 97 K HN 0.808 nan 8.250 nan 0.000 0.517 98 G N 0.202 109.034 108.800 0.052 0.000 2.221 98 G HA2 -0.216 3.732 3.960 -0.019 0.000 0.265 98 G HA3 -0.216 3.732 3.960 -0.019 0.000 0.265 98 G C 0.308 175.200 174.900 -0.014 0.000 1.041 98 G CA 0.131 45.237 45.100 0.010 0.000 0.807 98 G HN 0.742 nan 8.290 nan 0.000 0.502 99 G N -0.966 107.834 108.800 -0.001 0.000 2.563 99 G HA2 0.501 4.450 3.960 -0.019 0.000 0.283 99 G HA3 0.501 4.450 3.960 -0.019 0.000 0.283 99 G C -0.169 174.698 174.900 -0.056 0.000 1.309 99 G CA -0.276 44.801 45.100 -0.039 0.000 1.022 99 G HN 0.217 nan 8.290 nan 0.000 0.501 100 D N 1.097 121.447 120.400 -0.084 0.000 2.458 100 D HA 0.107 4.735 4.640 -0.019 0.000 0.243 100 D C 0.878 177.112 176.300 -0.110 0.000 1.146 100 D CA 0.315 54.268 54.000 -0.078 0.000 0.877 100 D CB 0.815 41.570 40.800 -0.075 0.000 1.176 100 D HN 0.436 nan 8.370 nan 0.000 0.461 101 E N 2.217 122.390 120.200 -0.044 0.000 2.383 101 E HA 0.009 4.348 4.350 -0.019 0.000 0.264 101 E C -0.234 176.369 176.600 0.005 0.000 1.050 101 E CA -0.279 56.119 56.400 -0.003 0.000 0.896 101 E CB 0.300 30.041 29.700 0.070 0.000 0.982 101 E HN 0.322 nan 8.360 nan 0.000 0.424 102 Y N 1.075 121.440 120.300 0.108 0.000 2.550 102 Y HA -0.079 4.460 4.550 -0.019 0.000 0.343 102 Y C 1.477 177.436 175.900 0.098 0.000 1.245 102 Y CA 0.470 58.647 58.100 0.129 0.000 1.462 102 Y CB 0.388 38.946 38.460 0.163 0.000 1.340 102 Y HN 0.514 nan 8.280 nan 0.000 0.604 103 D N 0.201 120.760 120.400 0.264 0.000 2.201 103 D HA -0.061 4.567 4.640 -0.019 0.000 0.209 103 D C 0.373 176.737 176.300 0.108 0.000 0.961 103 D CA 1.132 55.223 54.000 0.152 0.000 0.861 103 D CB 0.190 41.063 40.800 0.122 0.000 0.997 103 D HN 0.543 nan 8.370 nan 0.000 0.486 104 N N -0.232 118.529 118.700 0.102 0.000 2.387 104 N HA 0.105 4.834 4.740 -0.019 0.000 0.259 104 N C -0.838 174.443 175.510 -0.381 0.000 1.369 104 N CA -0.071 52.909 53.050 -0.117 0.000 0.867 104 N CB 1.066 39.440 38.487 -0.188 0.000 1.341 104 N HN 0.214 nan 8.380 nan 0.000 0.495 105 H N -1.725 117.359 119.070 0.023 0.000 2.985 105 H HA 0.298 4.843 4.556 -0.018 0.000 0.360 105 H C 0.287 175.440 175.328 -0.292 0.000 1.221 105 H CA -0.538 55.415 56.048 -0.158 0.000 1.121 105 H CB 1.441 31.048 29.762 -0.259 0.000 1.854 105 H HN 0.006 nan 8.280 nan 0.000 0.551 106 c N 1.741 120.205 118.600 -0.227 0.000 4.165 106 c HA -0.111 4.448 4.570 -0.019 0.000 0.299 106 c C 1.609 175.675 174.090 -0.041 0.000 1.445 106 c CA 1.173 57.363 56.329 -0.231 0.000 2.029 106 c CB -2.582 39.588 42.510 -0.566 0.000 1.288 106 c HN 1.466 nan 8.230 nan 0.000 0.752 107 G N -0.025 108.768 108.800 -0.012 0.000 2.273 107 G HA2 -0.167 3.782 3.960 -0.019 0.000 0.280 107 G HA3 -0.167 3.782 3.960 -0.019 0.000 0.280 107 G C 0.457 175.407 174.900 0.083 0.000 1.047 107 G CA 0.719 45.837 45.100 0.030 0.000 0.869 107 G HN 1.216 nan 8.290 nan 0.000 0.502 108 R N -1.579 118.998 120.500 0.128 0.000 3.953 108 R HA -0.191 4.138 4.340 -0.019 0.000 0.340 108 R C 0.764 177.207 176.300 0.239 0.000 1.195 108 R CA 1.648 57.857 56.100 0.182 0.000 0.929 108 R CB -2.010 28.354 30.300 0.106 0.000 1.402 108 R HN 1.049 nan 8.270 nan 0.000 0.540 109 E N 1.463 121.852 120.200 0.314 0.000 2.384 109 E HA 0.040 4.378 4.350 -0.019 0.000 0.266 109 E C -0.457 176.346 176.600 0.339 0.000 1.012 109 E CA -0.192 56.384 56.400 0.293 0.000 0.901 109 E CB 0.545 30.402 29.700 0.261 0.000 0.967 109 E HN 0.234 nan 8.360 nan 0.000 0.435 110 Q N 3.276 123.183 119.800 0.179 0.000 2.286 110 Q HA -0.005 4.324 4.340 -0.019 0.000 0.290 110 Q C -0.025 176.045 176.000 0.116 0.000 1.049 110 Q CA 0.566 56.427 55.803 0.097 0.000 0.923 110 Q CB 0.640 29.422 28.738 0.073 0.000 1.183 110 Q HN 0.398 nan 8.270 nan 0.000 0.383 111 R N 2.078 122.570 120.500 -0.014 0.000 2.738 111 R HA 0.231 4.560 4.340 -0.019 0.000 0.268 111 R C -0.088 176.298 176.300 0.144 0.000 1.062 111 R CA 0.370 56.486 56.100 0.027 0.000 1.158 111 R CB 0.553 30.743 30.300 -0.183 0.000 1.046 111 R HN 0.511 nan 8.270 nan 0.000 0.493 112 R N -0.099 120.563 120.500 0.270 0.000 2.771 112 R HA 0.551 4.879 4.340 -0.019 0.000 0.274 112 R C -1.466 175.051 176.300 0.361 0.000 0.987 112 R CA -0.924 55.341 56.100 0.276 0.000 0.908 112 R CB 2.271 32.734 30.300 0.272 0.000 1.213 112 R HN 0.605 nan 8.270 nan 0.000 0.468 113 A N 1.845 124.859 122.820 0.324 0.000 2.304 113 A HA 0.606 4.915 4.320 -0.019 0.000 0.314 113 A C -0.821 176.915 177.584 0.254 0.000 1.187 113 A CA -0.650 51.610 52.037 0.373 0.000 0.810 113 A CB 1.353 20.525 19.000 0.287 0.000 1.183 113 A HN 0.353 nan 8.150 nan 0.000 0.487 114 V N 3.364 123.467 119.914 0.315 0.000 2.409 114 V HA 0.468 4.577 4.120 -0.019 0.000 0.291 114 V C -0.496 175.681 176.094 0.139 0.000 1.020 114 V CA -0.449 61.940 62.300 0.147 0.000 0.848 114 V CB 1.516 33.389 31.823 0.083 0.000 0.990 114 V HN 0.636 nan 8.190 nan 0.000 0.430 115 V N 5.840 125.738 119.914 -0.026 0.000 2.407 115 V HA 0.447 4.556 4.120 -0.019 0.000 0.291 115 V C -0.072 175.989 176.094 -0.055 0.000 1.018 115 V CA -0.596 61.648 62.300 -0.093 0.000 0.842 115 V CB 1.774 33.341 31.823 -0.427 0.000 0.996 115 V HN 0.723 nan 8.190 nan 0.000 0.426 116 M N 5.921 125.498 119.600 -0.038 0.000 2.094 116 M HA 0.467 4.936 4.480 -0.019 0.000 0.348 116 M C -0.417 175.895 176.300 0.018 0.000 1.267 116 M CA -0.128 55.157 55.300 -0.025 0.000 1.125 116 M CB 0.637 33.179 32.600 -0.097 0.000 1.527 116 M HN 0.445 nan 8.290 nan 0.000 0.447 117 I N 2.402 123.022 120.570 0.084 0.000 2.291 117 I HA 0.156 4.315 4.170 -0.019 0.000 0.292 117 I C 0.439 176.644 176.117 0.147 0.000 1.064 117 I CA -0.154 61.202 61.300 0.093 0.000 1.269 117 I CB 0.579 38.638 38.000 0.097 0.000 1.418 117 I HN 0.514 nan 8.210 nan 0.000 0.485 118 S N 5.011 120.780 115.700 0.114 0.000 2.586 118 S HA 0.155 4.614 4.470 -0.019 0.000 0.274 118 S C -0.086 174.581 174.600 0.111 0.000 1.281 118 S CA -0.646 57.636 58.200 0.137 0.000 1.035 118 S CB 1.336 64.592 63.200 0.094 0.000 0.962 118 S HN 0.792 nan 8.310 nan 0.000 0.512 119 c N 4.393 123.060 118.600 0.113 0.000 2.634 119 c HA 0.371 4.930 4.570 -0.019 0.000 0.418 119 c C 0.059 174.188 174.090 0.064 0.000 1.373 119 c CA -0.304 56.067 56.329 0.071 0.000 1.756 119 c CB -1.177 41.365 42.510 0.053 0.000 2.589 119 c HN 0.838 nan 8.230 nan 0.000 0.602 120 N N 4.287 123.017 118.700 0.050 0.000 2.594 120 N HA 0.280 5.009 4.740 -0.019 0.000 0.280 120 N C 0.396 175.912 175.510 0.010 0.000 1.156 120 N CA -0.451 52.634 53.050 0.059 0.000 0.831 120 N CB 0.695 39.234 38.487 0.087 0.000 1.379 120 N HN 0.807 nan 8.380 nan 0.000 0.536 121 R N 0.873 121.331 120.500 -0.071 0.000 2.357 121 R HA 0.031 4.360 4.340 -0.019 0.000 0.202 121 R C 0.226 176.286 176.300 -0.399 0.000 1.047 121 R CA 0.749 56.711 56.100 -0.230 0.000 1.034 121 R CB 0.109 30.228 30.300 -0.301 0.000 0.875 121 R HN 0.513 nan 8.270 nan 0.000 0.473 122 H N -1.196 117.895 119.070 0.035 0.000 2.592 122 H HA 0.181 4.743 4.556 0.010 0.000 0.279 122 H C -0.137 175.217 175.328 0.043 0.000 1.089 122 H CA 0.289 56.358 56.048 0.035 0.000 1.150 122 H CB 1.154 30.936 29.762 0.033 0.000 1.575 122 H HN -0.055 nan 8.280 nan 0.000 0.547 123 T N 0.372 114.988 114.554 0.103 0.000 3.159 123 T HA 0.109 4.448 4.350 -0.019 0.000 0.343 123 T C 0.341 175.091 174.700 0.082 0.000 1.364 123 T CA -0.588 61.572 62.100 0.101 0.000 1.102 123 T CB 1.143 70.085 68.868 0.123 0.000 1.263 123 T HN 0.039 nan 8.240 nan 0.000 0.477 124 L N 4.294 125.565 121.223 0.080 0.000 2.156 124 L HA 0.687 5.016 4.340 -0.019 0.000 0.208 124 L C 0.684 177.628 176.870 0.123 0.000 1.095 124 L CA 1.913 56.799 54.840 0.077 0.000 0.770 124 L CB -0.339 41.758 42.059 0.063 0.000 0.914 124 L HN 0.893 nan 8.230 nan 0.000 0.439 125 A N -1.223 121.698 122.820 0.169 0.000 2.560 125 A HA 0.614 4.923 4.320 -0.019 0.000 0.300 125 A C -1.455 176.317 177.584 0.314 0.000 1.062 125 A CA -0.580 51.618 52.037 0.268 0.000 0.767 125 A CB 0.735 20.006 19.000 0.451 0.000 1.288 125 A HN 0.080 nan 8.150 nan 0.000 0.396 126 D N 0.577 121.157 120.400 0.301 0.000 2.804 126 D HA 0.280 4.909 4.640 -0.019 0.000 0.309 126 D C -0.792 175.659 176.300 0.252 0.000 1.311 126 D CA 0.200 54.377 54.000 0.294 0.000 0.765 126 D CB 0.667 41.585 40.800 0.197 0.000 1.293 126 D HN 0.616 nan 8.370 nan 0.000 0.434 127 N N 0.236 119.081 118.700 0.242 0.000 2.725 127 N HA -0.246 4.482 4.740 -0.019 0.000 0.251 127 N C -0.550 175.082 175.510 0.202 0.000 1.031 127 N CA 0.535 53.700 53.050 0.191 0.000 0.720 127 N CB -1.780 36.779 38.487 0.119 0.000 0.930 127 N HN 0.318 nan 8.380 nan 0.000 0.543 128 F N 2.182 122.232 119.950 0.167 0.000 2.412 128 F HA 0.435 4.950 4.527 -0.020 0.000 0.348 128 F C 0.451 176.351 175.800 0.167 0.000 1.102 128 F CA -0.534 57.552 58.000 0.143 0.000 1.196 128 F CB 0.703 39.840 39.000 0.228 0.000 1.144 128 F HN 0.316 nan 8.300 nan 0.000 0.541 129 N N 5.528 123.734 118.700 -0.824 0.000 3.171 129 N HA 0.286 5.015 4.740 -0.019 0.000 0.239 129 N C -3.670 171.534 175.510 -0.510 0.000 1.275 129 N CA -1.492 51.227 53.050 -0.552 0.000 0.920 129 N CB 2.104 40.490 38.487 -0.168 0.000 1.554 129 N HN 0.213 nan 8.380 nan 0.000 0.504 130 P HA 0.162 nan 4.420 nan 0.000 0.277 130 P C 0.293 177.341 177.300 -0.419 0.000 1.240 130 P CA -0.348 62.433 63.100 -0.532 0.000 0.798 130 P CB 1.821 33.093 31.700 -0.714 0.000 0.979 131 V N 0.494 120.124 119.914 -0.474 0.000 2.788 131 V HA 0.079 4.187 4.120 -0.019 0.000 0.241 131 V C 1.065 176.960 176.094 -0.331 0.000 1.083 131 V CA 1.535 63.644 62.300 -0.318 0.000 1.103 131 V CB -0.038 31.630 31.823 -0.258 0.000 0.800 131 V HN 0.878 nan 8.190 nan 0.000 0.476 132 S N -0.657 114.774 115.700 -0.448 0.000 2.542 132 S HA 0.647 5.105 4.470 -0.019 0.000 0.276 132 S C -1.329 172.937 174.600 -0.558 0.000 1.148 132 S CA -0.817 57.127 58.200 -0.426 0.000 0.886 132 S CB 2.735 65.715 63.200 -0.367 0.000 1.109 132 S HN 0.124 nan 8.310 nan 0.000 0.458 142 F N -1.552 118.449 119.950 0.084 0.000 2.746 142 F HA 0.665 5.180 4.527 -0.020 0.000 0.311 142 F C -2.055 173.778 175.800 0.056 0.000 1.135 142 F CA -1.083 57.023 58.000 0.178 0.000 0.954 142 F CB 0.375 39.451 39.000 0.126 0.000 1.276 142 F HN 0.538 nan 8.300 nan 0.000 0.440 143 Y N 3.011 123.418 120.300 0.177 0.000 2.341 143 Y HA 0.598 5.137 4.550 -0.019 0.000 0.340 143 Y C -0.340 175.504 175.900 -0.092 0.000 0.997 143 Y CA -0.801 57.240 58.100 -0.098 0.000 1.149 143 Y CB 1.496 40.023 38.460 0.111 0.000 1.171 143 Y HN 0.684 nan 8.280 nan 0.000 0.494 144 L N 5.467 126.499 121.223 -0.319 0.000 2.272 144 L HA 0.625 4.954 4.340 -0.019 0.000 0.289 144 L C -1.556 174.967 176.870 -0.579 0.000 1.032 144 L CA -0.389 54.345 54.840 -0.177 0.000 0.810 144 L CB -0.162 41.844 42.059 -0.089 0.000 1.205 144 L HN 0.373 nan 8.230 nan 0.000 0.422 145 F N 2.431 122.300 119.950 -0.135 0.000 2.654 145 F HA 0.731 5.245 4.527 -0.020 0.000 0.334 145 F C -0.102 175.545 175.800 -0.256 0.000 1.078 145 F CA -0.658 57.171 58.000 -0.286 0.000 0.986 145 F CB 1.716 40.513 39.000 -0.339 0.000 1.362 145 F HN 0.553 nan 8.300 nan 0.000 0.498 146 E N 0.752 120.885 120.200 -0.111 0.000 2.433 146 E HA 0.778 5.116 4.350 -0.019 0.000 0.278 146 E C -1.433 175.126 176.600 -0.068 0.000 0.976 146 E CA -1.161 55.187 56.400 -0.087 0.000 0.793 146 E CB 3.248 32.893 29.700 -0.092 0.000 1.311 146 E HN 0.726 nan 8.360 nan 0.000 0.460 147 M N -0.290 119.310 119.600 -0.001 0.000 2.895 147 M HA 0.564 5.033 4.480 -0.019 0.000 0.271 147 M C -2.131 174.199 176.300 0.049 0.000 1.174 147 M CA -0.970 54.359 55.300 0.049 0.000 0.816 147 M CB 2.268 34.905 32.600 0.062 0.000 1.647 147 M HN 0.278 nan 8.290 nan 0.000 0.506 148 D N 1.353 121.797 120.400 0.072 0.000 2.248 148 D HA 0.777 5.406 4.640 -0.019 0.000 0.246 148 D C -1.413 174.938 176.300 0.084 0.000 1.027 148 D CA 0.052 54.100 54.000 0.080 0.000 0.853 148 D CB 2.161 43.017 40.800 0.093 0.000 1.243 148 D HN 0.691 nan 8.370 nan 0.000 0.462 149 S N -0.481 115.265 115.700 0.076 0.000 2.570 149 S HA 0.176 4.634 4.470 -0.019 0.000 0.286 149 S C 0.627 175.258 174.600 0.052 0.000 1.143 149 S CA -0.487 57.757 58.200 0.072 0.000 0.921 149 S CB 0.895 64.137 63.200 0.069 0.000 1.108 149 S HN 0.286 nan 8.310 nan 0.000 0.456 150 S N 4.216 119.938 115.700 0.037 0.000 2.474 150 S HA 0.015 4.474 4.470 -0.019 0.000 0.235 150 S C 1.688 176.291 174.600 0.005 0.000 0.997 150 S CA 0.512 58.717 58.200 0.008 0.000 0.949 150 S CB -0.618 62.575 63.200 -0.012 0.000 0.766 150 S HN 0.709 nan 8.310 nan 0.000 0.517 151 L N 0.697 121.930 121.223 0.017 0.000 2.275 151 L HA 0.066 4.395 4.340 -0.019 0.000 0.215 151 L C 2.650 179.525 176.870 0.009 0.000 1.119 151 L CA 1.010 55.855 54.840 0.008 0.000 0.790 151 L CB -0.533 41.536 42.059 0.017 0.000 0.919 151 L HN 0.488 nan 8.230 nan 0.000 0.443 152 A N -1.583 121.252 122.820 0.025 0.000 2.275 152 A HA 0.102 4.411 4.320 -0.019 0.000 0.212 152 A C 0.746 178.331 177.584 0.003 0.000 1.201 152 A CA -0.263 51.790 52.037 0.027 0.000 0.843 152 A CB -0.501 18.546 19.000 0.077 0.000 0.873 152 A HN 0.381 nan 8.150 nan 0.000 0.492 153 c N 0.911 119.508 118.600 -0.005 0.000 2.401 153 c HA 0.706 5.265 4.570 -0.019 0.000 0.365 153 c C 1.008 175.077 174.090 -0.034 0.000 1.250 153 c CA -0.044 56.274 56.329 -0.018 0.000 2.131 153 c CB 0.640 43.138 42.510 -0.020 0.000 2.445 153 c HN 0.649 nan 8.230 nan 0.000 0.550 154 S N 0.000 115.675 115.700 -0.042 0.000 2.498 154 S HA 0.000 4.459 4.470 -0.019 0.000 0.327 154 S CA 0.000 58.172 58.200 -0.047 0.000 1.107 154 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517