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 3fjj_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EEVLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.824 175.800 0.040 0.000 0.967 1 F CA 0.000 58.024 58.000 0.041 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 N N 3.287 121.989 118.700 0.004 0.000 2.420 2 N HA 0.417 5.157 4.740 0.000 0.000 0.262 2 N C -0.532 174.901 175.510 -0.129 0.000 1.144 2 N CA 0.242 53.273 53.050 -0.032 0.000 0.952 2 N CB 1.347 39.845 38.487 0.019 0.000 1.081 2 N HN 0.306 nan 8.380 nan 0.000 0.480 3 L N 3.814 124.933 121.223 -0.173 0.000 2.331 3 L HA 0.542 4.882 4.340 0.000 0.000 0.275 3 L C -1.866 174.946 176.870 -0.098 0.000 1.022 3 L CA -1.889 52.839 54.840 -0.188 0.000 0.812 3 L CB 1.553 43.454 42.059 -0.264 0.000 1.257 3 L HN 0.243 nan 8.230 nan 0.000 0.435 4 P HA 0.254 nan 4.420 nan 0.000 0.274 4 P C -2.547 174.715 177.300 -0.064 0.000 1.231 4 P CA -1.046 62.022 63.100 -0.054 0.000 0.790 4 P CB 0.088 31.767 31.700 -0.034 0.000 0.951 5 P HA 0.269 nan 4.420 nan 0.000 0.293 5 P C 0.305 177.554 177.300 -0.086 0.000 1.298 5 P CA 0.425 63.487 63.100 -0.063 0.000 0.757 5 P CB -0.130 31.544 31.700 -0.042 0.000 1.262 6 G N -0.001 108.743 108.800 -0.093 0.000 2.795 6 G HA2 -0.060 3.901 3.960 0.000 0.000 0.664 6 G HA3 -0.060 3.901 3.960 0.000 0.000 0.664 6 G C -0.666 174.095 174.900 -0.232 0.000 1.381 6 G CA -0.055 44.975 45.100 -0.116 0.000 0.853 6 G HN 1.077 nan 8.290 nan 0.000 0.545 7 N N -2.554 115.991 118.700 -0.259 0.000 3.343 7 N HA 0.711 5.451 4.740 0.000 0.000 0.330 7 N C -0.209 175.050 175.510 -0.419 0.000 1.560 7 N CA -0.766 52.007 53.050 -0.462 0.000 0.752 7 N CB 0.542 38.892 38.487 -0.228 0.000 1.863 7 N HN 0.551 nan 8.380 nan 0.000 0.636 8 Y N -1.112 119.213 120.300 0.041 0.000 2.696 8 Y HA 0.486 5.036 4.550 0.000 0.000 0.260 8 Y C 0.965 176.885 175.900 0.032 0.000 1.165 8 Y CA -0.725 57.401 58.100 0.043 0.000 1.189 8 Y CB 0.169 38.664 38.460 0.058 0.000 1.180 8 Y HN 0.411 nan 8.280 nan 0.000 0.538 9 K N 0.948 121.411 120.400 0.106 0.000 2.147 9 K HA -0.043 4.277 4.320 0.000 0.000 0.205 9 K C 0.313 176.951 176.600 0.063 0.000 1.049 9 K CA 1.173 57.503 56.287 0.073 0.000 0.936 9 K CB 0.169 32.689 32.500 0.034 0.000 0.722 9 K HN 0.254 nan 8.250 nan 0.000 0.446 10 K N 0.309 120.748 120.400 0.065 0.000 2.400 10 K HA 0.327 4.647 4.320 0.000 0.000 0.246 10 K C -2.701 173.936 176.600 0.060 0.000 0.995 10 K CA -2.192 54.124 56.287 0.048 0.000 0.840 10 K CB 1.851 34.370 32.500 0.031 0.000 1.293 10 K HN -0.177 nan 8.250 nan 0.000 0.445 11 P HA 0.100 nan 4.420 nan 0.000 0.274 11 P C -1.230 176.095 177.300 0.041 0.000 1.246 11 P CA -0.162 62.958 63.100 0.034 0.000 0.795 11 P CB 0.762 32.467 31.700 0.008 0.000 1.006 12 K N 0.400 120.828 120.400 0.047 0.000 2.533 12 K HA 0.499 4.819 4.320 0.000 0.000 0.284 12 K C -1.446 175.199 176.600 0.075 0.000 1.025 12 K CA -0.953 55.374 56.287 0.066 0.000 0.900 12 K CB 0.832 33.390 32.500 0.097 0.000 1.519 12 K HN 0.324 nan 8.250 nan 0.000 0.432 13 L N 1.439 122.739 121.223 0.128 0.000 2.307 13 L HA 0.471 4.811 4.340 0.000 0.000 0.284 13 L C -0.116 176.948 176.870 0.323 0.000 1.023 13 L CA -1.060 53.908 54.840 0.214 0.000 0.810 13 L CB 1.300 43.492 42.059 0.221 0.000 1.231 13 L HN 0.365 nan 8.230 nan 0.000 0.423 14 L N 3.925 125.332 121.223 0.307 0.000 2.288 14 L HA 0.260 4.600 4.340 0.000 0.000 0.283 14 L C -0.658 176.522 176.870 0.517 0.000 1.072 14 L CA -0.410 54.628 54.840 0.331 0.000 0.862 14 L CB 0.134 42.202 42.059 0.015 0.000 1.245 14 L HN 0.497 nan 8.230 nan 0.000 0.432 15 Y N 3.553 124.046 120.300 0.321 0.000 2.393 15 Y HA 0.120 4.670 4.550 0.000 0.000 0.338 15 Y C 0.201 176.074 175.900 -0.045 0.000 1.029 15 Y CA -0.309 57.788 58.100 -0.005 0.000 1.239 15 Y CB 0.907 39.323 38.460 -0.073 0.000 1.170 15 Y HN 0.552 nan 8.280 nan 0.000 0.515 16 C N 7.147 126.003 119.300 -0.740 0.000 2.303 16 C HA 0.238 4.698 4.460 0.000 0.000 0.341 16 C C 1.594 175.988 174.990 -0.992 0.000 1.244 16 C CA 0.211 58.634 59.018 -0.992 0.000 1.765 16 C CB -1.312 25.911 27.740 -0.861 0.000 2.379 16 C HN 1.060 nan 8.230 nan 0.000 0.530 17 S N 4.375 119.670 115.700 -0.675 0.000 2.469 17 S HA -0.174 4.296 4.470 0.000 0.000 0.238 17 S C 1.638 176.021 174.600 -0.362 0.000 0.998 17 S CA 1.578 59.542 58.200 -0.392 0.000 0.957 17 S CB -0.441 62.619 63.200 -0.233 0.000 0.764 17 S HN 0.891 nan 8.310 nan 0.000 0.514 18 N N 2.705 121.152 118.700 -0.422 0.000 2.028 18 N HA -0.016 4.724 4.740 0.000 0.000 0.194 18 N C 1.600 176.989 175.510 -0.202 0.000 1.050 18 N CA 2.084 54.961 53.050 -0.289 0.000 0.848 18 N CB -0.976 37.335 38.487 -0.293 0.000 1.038 18 N HN 0.503 nan 8.380 nan 0.000 0.423 19 G N -2.934 105.756 108.800 -0.183 0.000 3.228 19 G HA2 0.358 4.319 3.960 0.000 0.000 0.245 19 G HA3 0.358 4.319 3.960 0.000 0.000 0.245 19 G C 0.577 175.329 174.900 -0.247 0.000 1.051 19 G CA 0.293 45.353 45.100 -0.067 0.000 0.809 19 G HN 0.680 nan 8.290 nan 0.000 0.531 20 G N 0.013 108.527 108.800 -0.477 0.000 2.149 20 G HA2 -0.228 3.732 3.960 0.000 0.000 0.235 20 G HA3 -0.228 3.732 3.960 0.000 0.000 0.235 20 G C -0.103 174.322 174.900 -0.791 0.000 1.018 20 G CA 0.101 44.769 45.100 -0.720 0.000 0.728 20 G HN 0.697 nan 8.290 nan 0.000 0.508 21 H N -1.117 117.596 119.070 -0.594 0.000 2.472 21 H HA 0.654 5.210 4.556 0.000 0.000 0.335 21 H C 0.050 175.124 175.328 -0.424 0.000 1.136 21 H CA -0.376 55.457 56.048 -0.359 0.000 1.264 21 H CB 0.711 30.378 29.762 -0.158 0.000 1.486 21 H HN 0.147 nan 8.280 nan 0.000 0.517 22 F N 1.691 121.740 119.950 0.165 0.000 2.404 22 F HA 0.153 4.680 4.527 0.000 0.000 0.345 22 F C 0.118 176.011 175.800 0.156 0.000 1.110 22 F CA -0.917 57.190 58.000 0.178 0.000 1.130 22 F CB 0.634 39.731 39.000 0.163 0.000 1.129 22 F HN 0.297 nan 8.300 nan 0.000 0.500 23 L N 4.725 126.128 121.223 0.300 0.000 2.499 23 L HA 0.210 4.550 4.340 0.000 0.000 0.273 23 L C -0.014 176.930 176.870 0.122 0.000 1.195 23 L CA 0.461 55.394 54.840 0.155 0.000 0.882 23 L CB 0.068 42.128 42.059 0.001 0.000 1.133 23 L HN 0.698 nan 8.230 nan 0.000 0.483 24 R N 5.315 125.869 120.500 0.089 0.000 2.621 24 R HA 0.616 4.956 4.340 0.000 0.000 0.292 24 R C -1.469 174.852 176.300 0.034 0.000 0.969 24 R CA -0.675 55.476 56.100 0.084 0.000 0.887 24 R CB 1.120 31.492 30.300 0.119 0.000 1.180 24 R HN 0.737 nan 8.270 nan 0.000 0.450 25 I N 6.300 126.886 120.570 0.026 0.000 2.405 25 I HA 0.235 4.405 4.170 0.000 0.000 0.280 25 I C -0.112 175.958 176.117 -0.078 0.000 1.027 25 I CA -0.631 60.658 61.300 -0.018 0.000 1.161 25 I CB 1.412 39.395 38.000 -0.027 0.000 1.300 25 I HN 0.453 nan 8.210 nan 0.000 0.463 26 L N 7.523 128.674 121.223 -0.119 0.000 2.464 26 L HA 0.194 4.534 4.340 0.000 0.000 0.264 26 L C -1.222 175.477 176.870 -0.284 0.000 1.199 26 L CA -1.296 53.376 54.840 -0.280 0.000 0.818 26 L CB 0.355 42.325 42.059 -0.148 0.000 1.102 26 L HN 0.309 nan 8.230 nan 0.000 0.473 27 P HA -0.190 nan 4.420 nan 0.000 0.217 27 P C 0.539 177.786 177.300 -0.089 0.000 1.148 27 P CA 1.198 64.174 63.100 -0.206 0.000 0.828 27 P CB 0.001 31.598 31.700 -0.172 0.000 0.783 28 D N -1.929 118.426 120.400 -0.075 0.000 2.336 28 D HA 0.070 4.710 4.640 0.000 0.000 0.229 28 D C 1.406 177.705 176.300 -0.001 0.000 1.061 28 D CA 0.560 54.544 54.000 -0.027 0.000 0.875 28 D CB -0.967 39.820 40.800 -0.022 0.000 0.904 28 D HN 0.245 nan 8.370 nan 0.000 0.525 29 G N -0.454 108.344 108.800 -0.003 0.000 2.199 29 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 29 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 29 G C 0.453 175.386 174.900 0.056 0.000 0.982 29 G CA 0.300 45.429 45.100 0.048 0.000 0.632 29 G HN 0.465 nan 8.290 nan 0.000 0.529 30 T N 1.326 115.891 114.554 0.019 0.000 2.888 30 T HA 0.456 4.807 4.350 0.000 0.000 0.301 30 T C 0.411 175.118 174.700 0.012 0.000 1.001 30 T CA 0.213 62.325 62.100 0.021 0.000 1.147 30 T CB 2.153 71.021 68.868 0.001 0.000 0.931 30 T HN 0.493 nan 8.240 nan 0.000 0.541 31 V N 5.323 125.252 119.914 0.025 0.000 2.435 31 V HA 0.598 4.718 4.120 0.000 0.000 0.290 31 V C -0.082 176.013 176.094 0.003 0.000 1.030 31 V CA -0.644 61.662 62.300 0.009 0.000 0.881 31 V CB 1.567 33.395 31.823 0.007 0.000 0.983 31 V HN 1.100 nan 8.190 nan 0.000 0.445 32 D N 3.081 123.483 120.400 0.004 0.000 3.145 32 D HA 0.550 5.190 4.640 0.000 0.000 0.345 32 D C -0.306 176.006 176.300 0.020 0.000 1.391 32 D CA -0.185 53.812 54.000 -0.005 0.000 0.930 32 D CB 1.478 42.272 40.800 -0.010 0.000 1.451 32 D HN 0.718 nan 8.370 nan 0.000 0.555 33 G N -1.652 107.148 108.800 0.001 0.000 2.563 33 G HA2 0.565 4.525 3.960 0.000 0.000 0.302 33 G HA3 0.565 4.525 3.960 0.000 0.000 0.302 33 G C -1.383 173.626 174.900 0.181 0.000 1.301 33 G CA -0.470 44.678 45.100 0.080 0.000 0.965 33 G HN 0.545 nan 8.290 nan 0.000 0.480 34 T N -0.621 114.130 114.554 0.328 0.000 2.916 34 T HA 0.420 4.770 4.350 0.000 0.000 0.305 34 T C 0.597 175.529 174.700 0.387 0.000 1.119 34 T CA -0.674 61.636 62.100 0.349 0.000 1.008 34 T CB 1.618 70.621 68.868 0.226 0.000 1.129 34 T HN 0.390 nan 8.240 nan 0.000 0.480 35 R N 1.204 121.853 120.500 0.248 0.000 2.300 35 R HA 0.113 4.453 4.340 0.000 0.000 0.199 35 R C -0.013 176.460 176.300 0.288 0.000 0.920 35 R CA -0.192 56.045 56.100 0.229 0.000 1.046 35 R CB 0.182 30.480 30.300 -0.002 0.000 0.984 35 R HN 0.536 nan 8.270 nan 0.000 0.493 36 D N 1.763 122.276 120.400 0.189 0.000 2.342 36 D HA -0.004 4.636 4.640 0.000 0.000 0.260 36 D C 0.716 177.007 176.300 -0.015 0.000 1.278 36 D CA 0.173 54.223 54.000 0.083 0.000 0.910 36 D CB 0.604 41.441 40.800 0.062 0.000 1.079 36 D HN 0.015 nan 8.370 nan 0.000 0.496 37 R N 1.598 122.046 120.500 -0.087 0.000 2.316 37 R HA -0.057 4.283 4.340 0.000 0.000 0.202 37 R C 1.695 177.880 176.300 -0.192 0.000 1.029 37 R CA 0.608 56.541 56.100 -0.279 0.000 1.018 37 R CB 0.085 30.245 30.300 -0.234 0.000 0.888 37 R HN 0.362 nan 8.270 nan 0.000 0.471 38 S N -0.282 115.355 115.700 -0.106 0.000 2.575 38 S HA -0.023 4.447 4.470 0.000 0.000 0.215 38 S C 0.561 175.106 174.600 -0.091 0.000 0.966 38 S CA -0.423 57.724 58.200 -0.088 0.000 0.911 38 S CB 0.138 63.305 63.200 -0.055 0.000 0.780 38 S HN 0.086 nan 8.310 nan 0.000 0.514 39 D N 2.800 123.149 120.400 -0.084 0.000 2.493 39 D HA -0.044 4.596 4.640 0.000 0.000 0.240 39 D C 1.014 177.234 176.300 -0.133 0.000 1.142 39 D CA 0.270 54.228 54.000 -0.070 0.000 0.872 39 D CB 0.836 41.635 40.800 -0.002 0.000 1.173 39 D HN 0.668 nan 8.370 nan 0.000 0.467 40 Q N 2.287 121.944 119.800 -0.238 0.000 2.365 40 Q HA -0.014 4.326 4.340 0.000 0.000 0.203 40 Q C 0.231 175.975 176.000 -0.427 0.000 0.929 40 Q CA 0.677 56.279 55.803 -0.334 0.000 0.948 40 Q CB -0.017 28.493 28.738 -0.380 0.000 1.043 40 Q HN 0.571 nan 8.270 nan 0.000 0.505 41 H N 0.494 119.554 119.070 -0.016 0.000 2.592 41 H HA 0.249 4.805 4.556 0.000 0.000 0.279 41 H C 1.246 176.571 175.328 -0.006 0.000 1.089 41 H CA -0.194 55.847 56.048 -0.011 0.000 1.150 41 H CB 0.544 30.306 29.762 -0.001 0.000 1.575 41 H HN 0.422 nan 8.280 nan 0.000 0.547 42 I N -2.124 118.477 120.570 0.051 0.000 3.956 42 I HA 0.189 4.360 4.170 0.000 0.000 0.333 42 I C -0.318 175.808 176.117 0.016 0.000 1.302 42 I CA -0.278 61.053 61.300 0.053 0.000 1.122 42 I CB 0.329 38.352 38.000 0.039 0.000 1.013 42 I HN -0.112 nan 8.210 nan 0.000 0.405 43 Q N 3.098 122.889 119.800 -0.014 0.000 2.307 43 Q HA 0.540 4.880 4.340 0.000 0.000 0.261 43 Q C -0.924 175.066 176.000 -0.016 0.000 1.051 43 Q CA 0.603 56.393 55.803 -0.022 0.000 0.911 43 Q CB 1.113 29.827 28.738 -0.040 0.000 1.227 43 Q HN 0.462 nan 8.270 nan 0.000 0.418 44 L N 2.047 123.262 121.223 -0.014 0.000 2.329 44 L HA 0.506 4.846 4.340 0.000 0.000 0.279 44 L C -0.246 176.606 176.870 -0.029 0.000 1.014 44 L CA -1.222 53.595 54.840 -0.038 0.000 0.814 44 L CB 1.769 43.788 42.059 -0.066 0.000 1.257 44 L HN 0.416 nan 8.230 nan 0.000 0.424 45 Q N 2.802 122.573 119.800 -0.048 0.000 2.348 45 Q HA 0.538 4.878 4.340 0.000 0.000 0.265 45 Q C -1.439 174.536 176.000 -0.041 0.000 0.998 45 Q CA -0.317 55.469 55.803 -0.028 0.000 0.831 45 Q CB 1.481 30.192 28.738 -0.045 0.000 1.251 45 Q HN 0.437 nan 8.270 nan 0.000 0.456 46 L N 2.399 123.618 121.223 -0.006 0.000 2.360 46 L HA 0.751 5.091 4.340 0.000 0.000 0.271 46 L C -0.212 176.535 176.870 -0.204 0.000 1.057 46 L CA 0.106 54.888 54.840 -0.096 0.000 0.803 46 L CB 1.838 43.862 42.059 -0.059 0.000 1.207 46 L HN 0.881 nan 8.230 nan 0.000 0.445 47 S N 0.456 115.965 115.700 -0.317 0.000 2.579 47 S HA 0.937 5.408 4.470 0.000 0.000 0.272 47 S C -0.921 173.499 174.600 -0.299 0.000 1.141 47 S CA -0.717 57.323 58.200 -0.266 0.000 0.843 47 S CB 1.557 64.769 63.200 0.021 0.000 1.122 47 S HN 0.777 nan 8.310 nan 0.000 0.468 48 A N 0.409 123.132 122.820 -0.163 0.000 2.294 48 A HA 0.846 5.166 4.320 0.000 0.000 0.330 48 A C 0.446 178.091 177.584 0.102 0.000 1.133 48 A CA -0.350 51.657 52.037 -0.049 0.000 0.836 48 A CB 1.221 20.291 19.000 0.117 0.000 1.190 48 A HN 0.942 nan 8.150 nan 0.000 0.492 49 E N 0.537 120.750 120.200 0.022 0.000 3.332 49 E HA 0.334 4.684 4.350 0.000 0.000 0.315 49 E C 0.417 177.056 176.600 0.065 0.000 0.803 49 E CA 0.540 56.982 56.400 0.070 0.000 1.261 49 E CB -0.000 29.641 29.700 -0.098 0.000 2.649 49 E HN 0.551 nan 8.360 nan 0.000 0.554 50 S N 0.027 115.749 115.700 0.036 0.000 2.645 50 S HA 0.344 4.814 4.470 0.000 0.000 0.266 50 S C -0.479 174.187 174.600 0.110 0.000 1.258 50 S CA -0.611 57.631 58.200 0.070 0.000 0.990 50 S CB 1.211 64.443 63.200 0.053 0.000 0.967 50 S HN 0.272 nan 8.310 nan 0.000 0.556 51 V N 2.027 122.035 119.914 0.157 0.000 2.584 51 V HA 0.278 4.398 4.120 0.000 0.000 0.303 51 V C 1.507 177.745 176.094 0.240 0.000 1.035 51 V CA 1.547 63.977 62.300 0.216 0.000 1.172 51 V CB -0.371 31.627 31.823 0.291 0.000 0.896 51 V HN 1.268 nan 8.190 nan 0.000 0.486 52 G N 3.748 112.625 108.800 0.127 0.000 2.176 52 G HA2 -0.207 3.753 3.960 0.000 0.000 0.253 52 G HA3 -0.207 3.753 3.960 0.000 0.000 0.253 52 G C -0.011 174.927 174.900 0.063 0.000 0.979 52 G CA 0.228 45.342 45.100 0.023 0.000 0.641 52 G HN 0.699 nan 8.290 nan 0.000 0.530 53 E N -0.114 120.122 120.200 0.060 0.000 2.179 53 E HA 0.613 4.963 4.350 0.000 0.000 0.275 53 E C 0.093 176.648 176.600 -0.074 0.000 0.945 53 E CA -0.446 55.946 56.400 -0.013 0.000 0.792 53 E CB 2.731 32.388 29.700 -0.072 0.000 1.125 53 E HN 0.815 nan 8.360 nan 0.000 0.397 54 V N -0.251 119.615 119.914 -0.081 0.000 3.078 54 V HA 0.554 4.674 4.120 0.000 0.000 0.311 54 V C -1.452 174.545 176.094 -0.162 0.000 1.138 54 V CA -0.917 61.298 62.300 -0.141 0.000 1.007 54 V CB 1.123 32.922 31.823 -0.039 0.000 1.045 54 V HN 0.552 nan 8.190 nan 0.000 0.432 55 Y N 2.053 122.366 120.300 0.021 0.000 2.387 55 Y HA 0.756 5.306 4.550 0.000 0.000 0.336 55 Y C 0.174 176.078 175.900 0.006 0.000 1.067 55 Y CA -0.923 57.245 58.100 0.113 0.000 1.114 55 Y CB 1.945 40.495 38.460 0.150 0.000 1.208 55 Y HN 0.566 nan 8.280 nan 0.000 0.458 56 I N 3.822 124.490 120.570 0.164 0.000 2.420 56 I HA 0.345 4.515 4.170 0.000 0.000 0.282 56 I C -0.662 175.418 176.117 -0.063 0.000 1.019 56 I CA -0.669 60.600 61.300 -0.051 0.000 1.130 56 I CB 1.415 39.272 38.000 -0.239 0.000 1.262 56 I HN 0.461 nan 8.210 nan 0.000 0.454 57 K N 4.029 124.350 120.400 -0.132 0.000 2.318 57 K HA 0.459 4.779 4.320 0.000 0.000 0.249 57 K C -0.352 176.156 176.600 -0.154 0.000 0.942 57 K CA -0.500 55.652 56.287 -0.226 0.000 0.808 57 K CB 2.032 34.279 32.500 -0.422 0.000 1.189 57 K HN 0.469 nan 8.250 nan 0.000 0.428 58 S N 1.460 117.081 115.700 -0.132 0.000 2.510 58 S HA 0.014 4.485 4.470 0.000 0.000 0.279 58 S C 1.087 175.647 174.600 -0.067 0.000 1.284 58 S CA -0.011 58.150 58.200 -0.064 0.000 1.059 58 S CB 0.566 63.753 63.200 -0.021 0.000 0.901 58 S HN 0.735 nan 8.310 nan 0.000 0.491 59 T N 2.109 116.637 114.554 -0.043 0.000 2.942 59 T HA -0.007 4.343 4.350 0.000 0.000 0.265 59 T C 1.460 176.145 174.700 -0.024 0.000 1.062 59 T CA 0.970 63.044 62.100 -0.044 0.000 1.139 59 T CB -0.315 68.531 68.868 -0.037 0.000 0.883 59 T HN 0.626 nan 8.240 nan 0.000 0.468 60 E N 2.025 122.228 120.200 0.004 0.000 2.072 60 E HA -0.068 4.283 4.350 0.000 0.000 0.190 60 E C 2.227 178.862 176.600 0.058 0.000 0.982 60 E CA 1.791 58.211 56.400 0.032 0.000 0.803 60 E CB -0.349 29.386 29.700 0.058 0.000 0.755 60 E HN 0.752 nan 8.360 nan 0.000 0.453 61 T N -4.893 109.696 114.554 0.059 0.000 2.985 61 T HA 0.341 4.691 4.350 0.000 0.000 0.254 61 T C 1.521 176.215 174.700 -0.010 0.000 1.021 61 T CA 0.514 62.633 62.100 0.032 0.000 0.957 61 T CB 0.538 69.421 68.868 0.025 0.000 1.047 61 T HN 0.285 nan 8.240 nan 0.000 0.511 62 G N 1.533 110.305 108.800 -0.048 0.000 2.184 62 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 62 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 62 G C -0.070 174.743 174.900 -0.145 0.000 0.975 62 G CA 0.246 45.282 45.100 -0.106 0.000 0.642 62 G HN 0.714 nan 8.290 nan 0.000 0.536 63 Q N -0.665 119.089 119.800 -0.077 0.000 2.394 63 Q HA 0.520 4.861 4.340 0.000 0.000 0.248 63 Q C -0.409 175.542 176.000 -0.081 0.000 0.992 63 Q CA -0.141 55.654 55.803 -0.013 0.000 0.888 63 Q CB 0.615 29.365 28.738 0.020 0.000 1.257 63 Q HN 0.425 nan 8.270 nan 0.000 0.462 64 Y N 0.585 120.871 120.300 -0.023 0.000 2.334 64 Y HA 0.269 4.819 4.550 0.000 0.000 0.328 64 Y C -0.023 175.849 175.900 -0.047 0.000 1.130 64 Y CA -0.907 57.188 58.100 -0.009 0.000 1.163 64 Y CB 0.729 39.203 38.460 0.023 0.000 1.207 64 Y HN 0.492 nan 8.280 nan 0.000 0.471 65 L N 2.921 124.220 121.223 0.127 0.000 2.397 65 L HA 0.667 5.007 4.340 0.000 0.000 0.271 65 L C -0.317 176.642 176.870 0.148 0.000 1.148 65 L CA 0.095 54.953 54.840 0.030 0.000 0.825 65 L CB 0.072 42.067 42.059 -0.107 0.000 1.117 65 L HN 0.724 nan 8.230 nan 0.000 0.456 66 A N 6.143 128.926 122.820 -0.062 0.000 2.572 66 A HA 0.728 5.048 4.320 0.000 0.000 0.295 66 A C -1.208 176.368 177.584 -0.014 0.000 1.072 66 A CA -0.659 51.283 52.037 -0.157 0.000 0.691 66 A CB 1.422 19.950 19.000 -0.786 0.000 1.291 66 A HN 0.793 nan 8.150 nan 0.000 0.404 67 M N 2.415 122.127 119.600 0.187 0.000 2.259 67 M HA 0.444 4.924 4.480 0.000 0.000 0.304 67 M C -1.079 175.458 176.300 0.397 0.000 1.019 67 M CA -0.591 54.905 55.300 0.327 0.000 0.922 67 M CB 1.304 34.145 32.600 0.402 0.000 1.600 67 M HN 0.945 nan 8.290 nan 0.000 0.433 68 D N 2.253 122.910 120.400 0.428 0.000 2.433 68 D HA 0.166 4.807 4.640 0.000 0.000 0.255 68 D C 1.013 177.474 176.300 0.269 0.000 1.226 68 D CA 0.038 54.248 54.000 0.349 0.000 1.015 68 D CB 0.292 41.197 40.800 0.175 0.000 1.091 68 D HN 0.703 nan 8.370 nan 0.000 0.527 69 T N -3.990 110.711 114.554 0.245 0.000 3.025 69 T HA -0.108 4.242 4.350 0.000 0.000 0.270 69 T C 0.683 175.508 174.700 0.208 0.000 1.126 69 T CA 0.795 63.043 62.100 0.247 0.000 1.105 69 T CB -0.247 68.753 68.868 0.221 0.000 0.884 69 T HN 0.360 nan 8.240 nan 0.000 0.522 70 D N 0.771 121.218 120.400 0.078 0.000 2.369 70 D HA 0.254 4.894 4.640 0.000 0.000 0.211 70 D C 1.562 177.626 176.300 -0.392 0.000 1.077 70 D CA 0.643 54.613 54.000 -0.051 0.000 0.842 70 D CB 0.343 41.115 40.800 -0.048 0.000 0.947 70 D HN 0.597 nan 8.370 nan 0.000 0.509 71 G N 0.965 109.528 108.800 -0.396 0.000 2.141 71 G HA2 -0.221 3.739 3.960 0.000 0.000 0.242 71 G HA3 -0.221 3.739 3.960 0.000 0.000 0.242 71 G C 0.172 174.926 174.900 -0.245 0.000 0.982 71 G CA -0.303 44.419 45.100 -0.630 0.000 0.662 71 G HN 0.212 nan 8.290 nan 0.000 0.527 72 L N 0.750 121.926 121.223 -0.079 0.000 2.312 72 L HA 0.543 4.883 4.340 0.000 0.000 0.281 72 L C 1.156 178.121 176.870 0.158 0.000 1.070 72 L CA -0.457 54.388 54.840 0.009 0.000 0.805 72 L CB 1.185 43.246 42.059 0.003 0.000 1.174 72 L HN 0.096 nan 8.230 nan 0.000 0.434 73 L N 4.554 125.855 121.223 0.130 0.000 2.371 73 L HA 0.343 4.683 4.340 0.000 0.000 0.272 73 L C -0.572 176.441 176.870 0.238 0.000 1.124 73 L CA -0.403 54.532 54.840 0.159 0.000 0.816 73 L CB 0.677 42.769 42.059 0.055 0.000 1.129 73 L HN 0.541 nan 8.230 nan 0.000 0.448 74 Y N 0.193 120.531 120.300 0.063 0.000 2.656 74 Y HA 0.746 5.296 4.550 0.000 0.000 0.334 74 Y C -0.315 175.626 175.900 0.067 0.000 1.179 74 Y CA -1.461 56.667 58.100 0.047 0.000 1.050 74 Y CB 1.036 39.521 38.460 0.042 0.000 1.308 74 Y HN 0.483 nan 8.280 nan 0.000 0.456 75 G N 0.732 109.588 108.800 0.094 0.000 2.348 75 G HA2 0.482 4.442 3.960 0.000 0.000 0.312 75 G HA3 0.482 4.442 3.960 0.000 0.000 0.312 75 G C -1.208 173.752 174.900 0.100 0.000 1.126 75 G CA -0.539 44.572 45.100 0.019 0.000 0.865 75 G HN 0.745 nan 8.290 nan 0.000 0.474 76 S N 0.315 116.054 115.700 0.064 0.000 2.536 76 S HA 0.322 4.793 4.470 0.000 0.000 0.298 76 S C 0.742 175.458 174.600 0.194 0.000 1.083 76 S CA -0.688 57.599 58.200 0.146 0.000 0.995 76 S CB 1.828 65.077 63.200 0.082 0.000 1.058 76 S HN 0.492 nan 8.310 nan 0.000 0.488 77 Q N 1.313 121.208 119.800 0.158 0.000 2.378 77 Q HA 0.079 4.419 4.340 0.000 0.000 0.205 77 Q C 0.768 176.887 176.000 0.199 0.000 0.954 77 Q CA 0.765 56.666 55.803 0.163 0.000 0.901 77 Q CB 0.001 28.797 28.738 0.098 0.000 0.981 77 Q HN 0.867 nan 8.270 nan 0.000 0.483 78 T N -1.332 113.271 114.554 0.082 0.000 2.916 78 T HA 0.588 4.938 4.350 0.000 0.000 0.292 78 T C -2.843 171.577 174.700 -0.466 0.000 1.055 78 T CA -2.170 59.867 62.100 -0.104 0.000 1.009 78 T CB 2.783 71.618 68.868 -0.056 0.000 1.118 78 T HN -0.183 nan 8.240 nan 0.000 0.497 79 P HA 0.443 nan 4.420 nan 0.000 0.294 79 P C -1.386 175.754 177.300 -0.268 0.000 1.294 79 P CA -0.444 62.223 63.100 -0.721 0.000 0.827 79 P CB 1.058 32.289 31.700 -0.781 0.000 0.992 80 N N 0.279 118.879 118.700 -0.167 0.000 3.344 80 N HA 0.107 4.847 4.740 0.000 0.000 0.296 80 N C 0.885 176.350 175.510 -0.075 0.000 1.571 80 N CA -0.861 52.139 53.050 -0.084 0.000 0.844 80 N CB 0.074 38.529 38.487 -0.053 0.000 1.718 80 N HN 0.314 nan 8.380 nan 0.000 0.589 81 E N -0.552 119.606 120.200 -0.070 0.000 2.209 81 E HA -0.220 4.130 4.350 0.000 0.000 0.196 81 E C 0.247 176.763 176.600 -0.139 0.000 0.993 81 E CA 1.379 57.717 56.400 -0.103 0.000 0.819 81 E CB -0.404 29.239 29.700 -0.095 0.000 0.745 81 E HN 0.679 nan 8.360 nan 0.000 0.477 82 E N 0.941 121.088 120.200 -0.089 0.000 2.502 82 E HA -0.040 4.310 4.350 0.000 0.000 0.194 82 E C 1.949 178.430 176.600 -0.198 0.000 1.062 82 E CA 0.852 57.199 56.400 -0.087 0.000 0.867 82 E CB 0.644 30.389 29.700 0.076 0.000 0.888 82 E HN 0.396 nan 8.360 nan 0.000 0.510 83 V N -1.840 117.964 119.914 -0.183 0.000 3.660 83 V HA 0.208 4.329 4.120 0.000 0.000 0.276 83 V C 0.704 176.668 176.094 -0.217 0.000 1.317 83 V CA -0.075 62.165 62.300 -0.101 0.000 1.097 83 V CB -0.235 31.615 31.823 0.044 0.000 0.863 83 V HN 0.016 nan 8.190 nan 0.000 0.438 84 L N 1.564 122.535 121.223 -0.419 0.000 2.305 84 L HA 0.543 4.883 4.340 0.000 0.000 0.281 84 L C -0.637 175.843 176.870 -0.651 0.000 1.085 84 L CA -0.115 54.454 54.840 -0.451 0.000 0.813 84 L CB 1.097 42.931 42.059 -0.374 0.000 1.157 84 L HN 0.179 nan 8.230 nan 0.000 0.436 85 F N 2.759 122.657 119.950 -0.086 0.000 2.563 85 F HA 0.478 5.005 4.527 0.000 0.000 0.316 85 F C -0.203 175.607 175.800 0.017 0.000 1.076 85 F CA -0.720 57.285 58.000 0.009 0.000 0.921 85 F CB 1.672 40.734 39.000 0.105 0.000 1.209 85 F HN 0.139 nan 8.300 nan 0.000 0.462 86 L N 2.245 123.580 121.223 0.187 0.000 2.261 86 L HA 0.345 4.685 4.340 0.000 0.000 0.289 86 L C -0.011 176.898 176.870 0.066 0.000 1.059 86 L CA -0.318 54.577 54.840 0.092 0.000 0.816 86 L CB 0.885 42.971 42.059 0.046 0.000 1.191 86 L HN 0.637 nan 8.230 nan 0.000 0.431 87 E N 5.203 125.421 120.200 0.029 0.000 2.194 87 E HA 0.308 4.658 4.350 0.000 0.000 0.284 87 E C -0.826 175.681 176.600 -0.156 0.000 1.035 87 E CA -0.661 55.641 56.400 -0.163 0.000 0.836 87 E CB 0.705 30.423 29.700 0.030 0.000 1.070 87 E HN 0.438 nan 8.360 nan 0.000 0.401 88 R N 3.305 123.691 120.500 -0.191 0.000 2.795 88 R HA 0.364 4.704 4.340 0.000 0.000 0.275 88 R C -0.731 175.539 176.300 -0.050 0.000 0.981 88 R CA -1.141 54.906 56.100 -0.088 0.000 0.917 88 R CB 1.157 31.471 30.300 0.022 0.000 1.202 88 R HN 0.544 nan 8.270 nan 0.000 0.469 89 L N 1.260 122.472 121.223 -0.019 0.000 2.417 89 L HA 0.295 4.635 4.340 0.000 0.000 0.268 89 L C -0.225 176.702 176.870 0.094 0.000 1.158 89 L CA 0.414 55.268 54.840 0.023 0.000 0.819 89 L CB 0.563 42.626 42.059 0.007 0.000 1.112 89 L HN 0.596 nan 8.230 nan 0.000 0.458 90 E N 2.128 122.413 120.200 0.141 0.000 2.331 90 E HA 0.312 4.662 4.350 0.000 0.000 0.275 90 E C -0.742 175.991 176.600 0.220 0.000 0.895 90 E CA -0.334 56.183 56.400 0.196 0.000 0.753 90 E CB 1.257 31.096 29.700 0.232 0.000 1.216 90 E HN 0.589 nan 8.360 nan 0.000 0.434 91 E N 2.513 122.823 120.200 0.182 0.000 2.403 91 E HA -0.338 4.012 4.350 0.000 0.000 0.241 91 E C -0.626 176.060 176.600 0.144 0.000 1.201 91 E CA 0.849 57.353 56.400 0.173 0.000 0.721 91 E CB -1.557 28.299 29.700 0.261 0.000 1.245 91 E HN 0.780 nan 8.360 nan 0.000 0.392 92 N N -2.264 116.501 118.700 0.109 0.000 2.681 92 N HA -0.294 4.447 4.740 0.000 0.000 0.250 92 N C 0.389 175.962 175.510 0.104 0.000 1.133 92 N CA 1.661 54.758 53.050 0.079 0.000 0.732 92 N CB -0.787 37.731 38.487 0.052 0.000 1.107 92 N HN 0.658 nan 8.380 nan 0.000 0.559 93 H N -2.768 116.273 119.070 -0.048 0.000 2.129 93 H HA 0.248 4.804 4.556 0.000 0.000 0.165 93 H C -0.325 174.881 175.328 -0.204 0.000 0.928 93 H CA 0.143 56.080 56.048 -0.186 0.000 0.904 93 H CB 0.280 29.821 29.762 -0.367 0.000 0.940 93 H HN 0.144 nan 8.280 nan 0.000 0.394 94 Y N 1.036 121.317 120.300 -0.032 0.000 2.334 94 Y HA 0.367 4.917 4.550 0.000 0.000 0.325 94 Y C 0.189 176.082 175.900 -0.013 0.000 1.308 94 Y CA -0.485 57.581 58.100 -0.057 0.000 1.389 94 Y CB 0.451 38.934 38.460 0.038 0.000 1.328 94 Y HN 0.192 nan 8.280 nan 0.000 0.532 95 N N -0.115 118.725 118.700 0.232 0.000 2.400 95 N HA 0.422 5.162 4.740 0.000 0.000 0.288 95 N C -0.947 174.613 175.510 0.083 0.000 1.024 95 N CA -0.593 52.508 53.050 0.084 0.000 0.894 95 N CB 1.443 40.015 38.487 0.142 0.000 1.173 95 N HN 0.637 nan 8.380 nan 0.000 0.487 96 T N -1.307 113.175 114.554 -0.121 0.000 2.924 96 T HA 0.613 4.963 4.350 0.000 0.000 0.291 96 T C -1.157 173.323 174.700 -0.367 0.000 1.045 96 T CA -0.610 61.504 62.100 0.023 0.000 1.015 96 T CB 0.925 69.936 68.868 0.239 0.000 1.103 96 T HN 0.268 nan 8.240 nan 0.000 0.496 97 Y N 0.631 121.079 120.300 0.247 0.000 2.363 97 Y HA 0.558 5.108 4.550 0.000 0.000 0.325 97 Y C -0.160 175.865 175.900 0.208 0.000 0.984 97 Y CA -1.115 57.067 58.100 0.138 0.000 1.248 97 Y CB 1.184 39.563 38.460 -0.135 0.000 1.116 97 Y HN 0.583 nan 8.280 nan 0.000 0.470 98 I N 2.222 122.904 120.570 0.188 0.000 2.353 98 I HA 0.208 4.378 4.170 0.000 0.000 0.293 98 I C 0.447 176.680 176.117 0.193 0.000 0.992 98 I CA -0.715 60.572 61.300 -0.022 0.000 1.268 98 I CB 1.558 39.369 38.000 -0.314 0.000 1.387 98 I HN 0.531 nan 8.210 nan 0.000 0.478 99 S N 5.841 121.669 115.700 0.212 0.000 2.546 99 S HA -0.037 4.433 4.470 0.000 0.000 0.290 99 S C 1.208 175.733 174.600 -0.125 0.000 1.262 99 S CA -0.026 58.180 58.200 0.010 0.000 1.083 99 S CB 0.393 63.728 63.200 0.226 0.000 0.859 99 S HN 0.760 nan 8.310 nan 0.000 0.495 100 K N 4.567 124.808 120.400 -0.265 0.000 2.025 100 K HA -0.118 4.202 4.320 0.000 0.000 0.207 100 K C 2.120 178.581 176.600 -0.233 0.000 1.049 100 K CA 1.491 57.654 56.287 -0.206 0.000 0.933 100 K CB -0.259 32.109 32.500 -0.220 0.000 0.714 100 K HN 0.735 nan 8.250 nan 0.000 0.438 101 K N -0.317 119.899 120.400 -0.307 0.000 2.103 101 K HA -0.165 4.155 4.320 0.000 0.000 0.207 101 K C 0.833 177.069 176.600 -0.607 0.000 1.048 101 K CA 1.422 57.445 56.287 -0.440 0.000 0.930 101 K CB 0.009 32.199 32.500 -0.516 0.000 0.716 101 K HN 0.372 nan 8.250 nan 0.000 0.444 102 H N -0.926 118.025 119.070 -0.198 0.000 2.487 102 H HA 0.240 4.796 4.556 0.000 0.000 0.290 102 H C 1.202 176.338 175.328 -0.321 0.000 1.081 102 H CA 0.397 56.238 56.048 -0.346 0.000 1.116 102 H CB 0.751 30.251 29.762 -0.436 0.000 1.560 102 H HN 0.278 nan 8.280 nan 0.000 0.548 103 A N 1.704 124.422 122.820 -0.170 0.000 1.917 103 A HA -0.221 4.099 4.320 0.000 0.000 0.219 103 A C 2.330 179.828 177.584 -0.144 0.000 1.182 103 A CA 1.832 53.781 52.037 -0.147 0.000 0.633 103 A CB -0.141 18.792 19.000 -0.112 0.000 0.819 103 A HN 0.483 nan 8.150 nan 0.000 0.448 104 E N 0.688 120.797 120.200 -0.151 0.000 2.333 104 E HA -0.197 4.154 4.350 0.000 0.000 0.198 104 E C 1.127 177.644 176.600 -0.138 0.000 1.007 104 E CA 1.505 57.834 56.400 -0.118 0.000 0.845 104 E CB -0.314 29.317 29.700 -0.116 0.000 0.766 104 E HN 0.706 nan 8.360 nan 0.000 0.507 105 K N 0.233 120.478 120.400 -0.259 0.000 2.374 105 K HA 0.098 4.418 4.320 0.000 0.000 0.196 105 K C -0.215 176.328 176.600 -0.095 0.000 1.023 105 K CA 0.086 56.188 56.287 -0.308 0.000 1.103 105 K CB 0.152 32.114 32.500 -0.898 0.000 0.848 105 K HN -0.060 nan 8.250 nan 0.000 0.528 106 N N 0.586 119.232 118.700 -0.091 0.000 2.738 106 N HA -0.155 4.585 4.740 0.000 0.000 0.249 106 N C -1.655 173.914 175.510 0.097 0.000 1.047 106 N CA 0.701 53.701 53.050 -0.084 0.000 0.707 106 N CB -1.203 37.376 38.487 0.154 0.000 0.937 106 N HN 0.257 nan 8.380 nan 0.000 0.545 107 W N 0.695 121.897 121.300 -0.162 0.000 2.332 107 W HA 0.489 5.149 4.660 0.000 0.000 0.306 107 W C 0.347 176.811 176.519 -0.090 0.000 1.149 107 W CA -0.534 56.802 57.345 -0.015 0.000 1.271 107 W CB -0.251 29.226 29.460 0.028 0.000 1.243 107 W HN -0.011 nan 8.180 nan 0.000 0.459 108 F N 1.339 121.421 119.950 0.221 0.000 2.497 108 F HA 0.493 5.021 4.527 0.000 0.000 0.331 108 F C 0.362 176.248 175.800 0.142 0.000 1.060 108 F CA -1.468 56.630 58.000 0.164 0.000 0.989 108 F CB 0.461 39.498 39.000 0.062 0.000 1.245 108 F HN -0.281 nan 8.300 nan 0.000 0.486 109 V N 1.486 121.609 119.914 0.348 0.000 2.508 109 V HA 0.604 4.724 4.120 0.000 0.000 0.281 109 V C 0.380 176.645 176.094 0.285 0.000 1.041 109 V CA 0.030 62.416 62.300 0.143 0.000 1.016 109 V CB 0.444 32.170 31.823 -0.161 0.000 0.984 109 V HN 0.888 nan 8.190 nan 0.000 0.478 110 G N 4.422 113.346 108.800 0.206 0.000 2.718 110 G HA2 0.682 4.642 3.960 0.000 0.000 0.295 110 G HA3 0.682 4.642 3.960 0.000 0.000 0.295 110 G C -1.730 173.226 174.900 0.093 0.000 1.421 110 G CA -0.698 44.513 45.100 0.185 0.000 0.902 110 G HN 0.569 nan 8.290 nan 0.000 0.501 111 L N 0.971 122.193 121.223 -0.002 0.000 2.365 111 L HA 0.500 4.840 4.340 0.000 0.000 0.273 111 L C 0.235 177.010 176.870 -0.158 0.000 1.000 111 L CA -0.929 53.864 54.840 -0.077 0.000 0.819 111 L CB 2.430 44.447 42.059 -0.071 0.000 1.284 111 L HN 0.420 nan 8.230 nan 0.000 0.418 112 K N 1.641 121.944 120.400 -0.162 0.000 2.102 112 K HA 0.254 4.574 4.320 0.000 0.000 0.244 112 K C 0.638 177.135 176.600 -0.171 0.000 1.021 112 K CA -0.653 55.541 56.287 -0.155 0.000 0.913 112 K CB 1.068 33.490 32.500 -0.129 0.000 1.062 112 K HN 0.427 nan 8.250 nan 0.000 0.485 113 K N 1.078 121.412 120.400 -0.111 0.000 2.280 113 K HA -0.162 4.158 4.320 0.000 0.000 0.202 113 K C 1.146 177.739 176.600 -0.012 0.000 1.047 113 K CA 1.606 57.868 56.287 -0.041 0.000 0.942 113 K CB -0.203 32.278 32.500 -0.031 0.000 0.739 113 K HN 0.537 nan 8.250 nan 0.000 0.457 114 N N -0.373 118.264 118.700 -0.106 0.000 2.461 114 N HA -0.009 4.731 4.740 0.000 0.000 0.188 114 N C 0.930 176.263 175.510 -0.294 0.000 1.134 114 N CA 0.879 53.866 53.050 -0.105 0.000 0.878 114 N CB 0.433 38.875 38.487 -0.075 0.000 0.972 114 N HN 0.187 nan 8.380 nan 0.000 0.456 115 G N -0.753 107.640 108.800 -0.679 0.000 2.176 115 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 115 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 115 G C -0.001 174.672 174.900 -0.379 0.000 0.979 115 G CA 0.382 44.902 45.100 -0.966 0.000 0.641 115 G HN 0.869 nan 8.290 nan 0.000 0.530 116 S N -0.802 114.751 115.700 -0.245 0.000 2.578 116 S HA 0.652 5.123 4.470 0.000 0.000 0.283 116 S C 0.631 175.162 174.600 -0.115 0.000 1.195 116 S CA -0.290 57.828 58.200 -0.138 0.000 1.050 116 S CB 1.934 65.074 63.200 -0.100 0.000 1.012 116 S HN 0.773 nan 8.310 nan 0.000 0.511 117 C N 3.149 122.406 119.300 -0.072 0.000 2.662 117 C HA 0.326 4.786 4.460 0.000 0.000 0.420 117 C C 1.194 176.150 174.990 -0.058 0.000 1.314 117 C CA -0.438 58.552 59.018 -0.047 0.000 1.963 117 C CB -0.534 27.191 27.740 -0.024 0.000 2.686 117 C HN 0.832 nan 8.230 nan 0.000 0.609 118 K N 1.572 121.941 120.400 -0.052 0.000 2.107 118 K HA 0.366 4.686 4.320 0.000 0.000 0.251 118 K C 0.066 176.614 176.600 -0.086 0.000 1.012 118 K CA -0.321 55.922 56.287 -0.073 0.000 0.920 118 K CB 0.612 33.067 32.500 -0.076 0.000 1.033 118 K HN 0.603 nan 8.250 nan 0.000 0.478 119 R N 0.158 120.579 120.500 -0.131 0.000 2.368 119 R HA 0.102 4.442 4.340 0.000 0.000 0.302 119 R C 1.353 177.459 176.300 -0.324 0.000 1.002 119 R CA -0.223 55.748 56.100 -0.215 0.000 0.929 119 R CB 1.232 31.398 30.300 -0.223 0.000 1.073 119 R HN 0.930 nan 8.270 nan 0.000 0.464 120 G N 4.151 112.650 108.800 -0.501 0.000 2.624 120 G HA2 -0.261 3.699 3.960 0.000 0.000 0.221 120 G HA3 -0.261 3.699 3.960 0.000 0.000 0.221 120 G C -1.020 173.339 174.900 -0.901 0.000 1.169 120 G CA 0.800 45.451 45.100 -0.749 0.000 0.771 120 G HN 0.488 nan 8.290 nan 0.000 0.598 121 P HA -0.019 nan 4.420 nan 0.000 0.222 121 P C 1.707 178.965 177.300 -0.069 0.000 1.147 121 P CA 0.728 63.633 63.100 -0.325 0.000 0.790 121 P CB 0.157 31.721 31.700 -0.228 0.000 0.780 122 R N -0.744 119.680 120.500 -0.128 0.000 2.317 122 R HA 0.151 4.491 4.340 0.000 0.000 0.208 122 R C 0.814 177.086 176.300 -0.047 0.000 0.914 122 R CA 0.491 56.564 56.100 -0.045 0.000 1.060 122 R CB -0.672 29.580 30.300 -0.080 0.000 1.015 122 R HN 0.294 nan 8.270 nan 0.000 0.498 123 T N -0.747 113.797 114.554 -0.016 0.000 2.945 123 T HA 0.579 4.929 4.350 0.000 0.000 0.286 123 T C -0.408 174.354 174.700 0.103 0.000 1.025 123 T CA -0.648 61.421 62.100 -0.052 0.000 1.039 123 T CB 1.793 70.719 68.868 0.097 0.000 1.068 123 T HN 0.464 nan 8.240 nan 0.000 0.497 124 H N -2.085 116.990 119.070 0.007 0.000 2.984 124 H HA 0.379 4.936 4.556 0.000 0.000 0.298 124 H C -1.871 173.340 175.328 -0.196 0.000 1.378 124 H CA -1.242 54.844 56.048 0.062 0.000 1.241 124 H CB -0.590 29.253 29.762 0.136 0.000 1.894 124 H HN 0.576 nan 8.280 nan 0.000 0.511 125 Y N 1.174 121.561 120.300 0.144 0.000 2.903 125 Y HA 0.253 4.803 4.550 0.000 0.000 0.338 125 Y C 2.011 177.966 175.900 0.092 0.000 1.265 125 Y CA 2.693 60.798 58.100 0.008 0.000 1.532 125 Y CB 0.257 38.812 38.460 0.158 0.000 1.293 125 Y HN 1.211 nan 8.280 nan 0.000 0.609 126 G N 1.299 110.192 108.800 0.155 0.000 2.232 126 G HA2 -0.220 3.740 3.960 0.000 0.000 0.226 126 G HA3 -0.220 3.740 3.960 0.000 0.000 0.226 126 G C 0.108 174.999 174.900 -0.015 0.000 0.996 126 G CA -0.190 44.971 45.100 0.102 0.000 0.626 126 G HN 0.549 nan 8.290 nan 0.000 0.509 127 Q N 0.180 119.887 119.800 -0.155 0.000 2.306 127 Q HA 0.487 4.827 4.340 0.000 0.000 0.241 127 Q C 0.933 176.780 176.000 -0.255 0.000 0.948 127 Q CA -0.491 55.168 55.803 -0.241 0.000 0.886 127 Q CB 0.863 29.359 28.738 -0.402 0.000 1.227 127 Q HN 0.039 nan 8.270 nan 0.000 0.457 128 K N 0.838 121.094 120.400 -0.240 0.000 2.305 128 K HA 0.005 4.325 4.320 0.000 0.000 0.199 128 K C 1.650 178.037 176.600 -0.355 0.000 1.047 128 K CA 0.742 56.853 56.287 -0.293 0.000 0.976 128 K CB -0.080 32.279 32.500 -0.234 0.000 0.765 128 K HN 0.673 nan 8.250 nan 0.000 0.474 129 A N 1.942 124.578 122.820 -0.307 0.000 1.972 129 A HA -0.124 4.196 4.320 0.000 0.000 0.219 129 A C 1.989 179.383 177.584 -0.316 0.000 1.169 129 A CA 1.315 53.172 52.037 -0.301 0.000 0.635 129 A CB -0.641 18.224 19.000 -0.225 0.000 0.810 129 A HN 0.444 nan 8.150 nan 0.000 0.446 130 I N -3.160 117.231 120.570 -0.299 0.000 3.793 130 I HA 0.303 4.473 4.170 0.000 0.000 0.315 130 I C -0.292 175.762 176.117 -0.106 0.000 1.275 130 I CA -0.156 61.058 61.300 -0.143 0.000 1.214 130 I CB -0.085 37.684 38.000 -0.386 0.000 1.018 130 I HN -0.010 nan 8.210 nan 0.000 0.439 131 L N 2.193 123.181 121.223 -0.392 0.000 2.260 131 L HA 0.450 4.790 4.340 0.000 0.000 0.289 131 L C -0.913 175.657 176.870 -0.500 0.000 1.057 131 L CA -0.168 54.432 54.840 -0.401 0.000 0.811 131 L CB 0.520 42.103 42.059 -0.794 0.000 1.184 131 L HN 0.036 nan 8.230 nan 0.000 0.429 132 F N 3.523 123.516 119.950 0.072 0.000 2.556 132 F HA 0.613 5.140 4.527 0.000 0.000 0.327 132 F C -0.315 175.657 175.800 0.286 0.000 1.059 132 F CA -0.818 57.286 58.000 0.173 0.000 0.953 132 F CB 1.955 41.102 39.000 0.244 0.000 1.227 132 F HN 0.155 nan 8.300 nan 0.000 0.478 133 L N 4.368 125.878 121.223 0.477 0.000 2.406 133 L HA 0.525 4.865 4.340 0.000 0.000 0.272 133 L C -2.538 174.526 176.870 0.323 0.000 0.980 133 L CA -2.288 52.755 54.840 0.337 0.000 0.831 133 L CB 2.136 44.383 42.059 0.315 0.000 1.253 133 L HN 0.202 nan 8.230 nan 0.000 0.406 134 P HA 0.185 nan 4.420 nan 0.000 0.277 134 P C -0.957 176.439 177.300 0.160 0.000 1.354 134 P CA -0.041 63.184 63.100 0.208 0.000 0.891 134 P CB 0.225 32.031 31.700 0.176 0.000 1.058 135 L N 6.320 127.658 121.223 0.193 0.000 2.325 135 L HA 0.471 4.811 4.340 0.000 0.000 0.279 135 L C -1.733 175.197 176.870 0.101 0.000 1.054 135 L CA -2.732 52.191 54.840 0.138 0.000 0.804 135 L CB 1.275 43.442 42.059 0.179 0.000 1.200 135 L HN 0.146 nan 8.230 nan 0.000 0.436 136 P HA 0.048 nan 4.420 nan 0.000 0.269 136 P C -0.279 177.030 177.300 0.014 0.000 1.215 136 P CA -0.221 62.898 63.100 0.033 0.000 0.780 136 P CB 1.003 32.713 31.700 0.018 0.000 0.898 137 V N 0.000 119.913 119.914 -0.001 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.281 62.300 -0.031 0.000 1.235 137 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556