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 3bah_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LNKNGSCKRG 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 0.000 175.825 175.800 0.042 0.000 0.967 1 F CA 0.000 58.026 58.000 0.043 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.178 121.892 118.700 0.024 0.000 2.442 2 N HA 0.448 5.188 4.740 0.000 0.000 0.265 2 N C -0.541 174.895 175.510 -0.124 0.000 1.138 2 N CA 0.212 53.249 53.050 -0.022 0.000 0.956 2 N CB 1.492 39.994 38.487 0.025 0.000 1.067 2 N HN 0.298 nan 8.380 nan 0.000 0.474 3 L N 3.541 124.662 121.223 -0.171 0.000 2.331 3 L HA 0.558 4.898 4.340 0.000 0.000 0.275 3 L C -1.956 174.852 176.870 -0.102 0.000 1.022 3 L CA -1.910 52.812 54.840 -0.196 0.000 0.812 3 L CB 1.586 43.478 42.059 -0.278 0.000 1.257 3 L HN 0.255 nan 8.230 nan 0.000 0.435 4 P HA 0.307 nan 4.420 nan 0.000 0.276 4 P C -2.624 174.636 177.300 -0.066 0.000 1.252 4 P CA -1.227 61.839 63.100 -0.057 0.000 0.802 4 P CB -0.145 31.532 31.700 -0.039 0.000 1.035 5 P HA 0.462 nan 4.420 nan 0.000 0.278 5 P C -0.059 177.191 177.300 -0.083 0.000 1.266 5 P CA 0.127 63.188 63.100 -0.065 0.000 0.807 5 P CB 0.526 32.199 31.700 -0.045 0.000 1.094 6 G N 0.517 109.257 108.800 -0.100 0.000 2.619 6 G HA2 0.076 4.037 3.960 0.000 0.000 0.686 6 G HA3 0.076 4.037 3.960 0.000 0.000 0.686 6 G C -1.049 173.703 174.900 -0.246 0.000 1.256 6 G CA -0.305 44.723 45.100 -0.121 0.000 0.826 6 G HN 1.024 nan 8.290 nan 0.000 0.619 7 N N -2.204 116.330 118.700 -0.277 0.000 3.229 7 N HA 0.718 5.459 4.740 0.000 0.000 0.315 7 N C -0.186 175.065 175.510 -0.432 0.000 1.520 7 N CA -0.926 51.819 53.050 -0.508 0.000 0.769 7 N CB 0.621 38.949 38.487 -0.265 0.000 1.766 7 N HN 0.489 nan 8.380 nan 0.000 0.618 8 Y N -0.902 119.423 120.300 0.042 0.000 2.636 8 Y HA 0.469 5.019 4.550 0.000 0.000 0.260 8 Y C 1.089 177.012 175.900 0.037 0.000 1.177 8 Y CA -0.724 57.404 58.100 0.047 0.000 1.209 8 Y CB 0.002 38.500 38.460 0.062 0.000 1.166 8 Y HN 0.434 nan 8.280 nan 0.000 0.531 9 K N 0.938 121.397 120.400 0.098 0.000 2.103 9 K HA -0.094 4.226 4.320 0.000 0.000 0.207 9 K C 0.436 177.077 176.600 0.068 0.000 1.048 9 K CA 1.316 57.647 56.287 0.073 0.000 0.930 9 K CB 0.126 32.645 32.500 0.031 0.000 0.716 9 K HN 0.227 nan 8.250 nan 0.000 0.444 10 K N 0.187 120.626 120.400 0.065 0.000 2.350 10 K HA 0.310 4.630 4.320 0.000 0.000 0.241 10 K C -2.657 173.977 176.600 0.058 0.000 0.994 10 K CA -2.314 54.002 56.287 0.049 0.000 0.839 10 K CB 1.808 34.324 32.500 0.028 0.000 1.244 10 K HN -0.163 nan 8.250 nan 0.000 0.443 11 P HA 0.056 nan 4.420 nan 0.000 0.272 11 P C -1.336 175.981 177.300 0.028 0.000 1.240 11 P CA -0.060 63.055 63.100 0.026 0.000 0.791 11 P CB 0.657 32.356 31.700 -0.002 0.000 0.978 12 K N 0.058 120.475 120.400 0.029 0.000 2.533 12 K HA 0.601 4.921 4.320 0.000 0.000 0.284 12 K C -1.085 175.538 176.600 0.037 0.000 1.025 12 K CA -1.101 55.211 56.287 0.041 0.000 0.900 12 K CB 0.961 33.509 32.500 0.080 0.000 1.519 12 K HN 0.230 nan 8.250 nan 0.000 0.432 13 L N 1.386 122.651 121.223 0.070 0.000 2.334 13 L HA 0.481 4.821 4.340 0.000 0.000 0.275 13 L C -0.482 176.545 176.870 0.261 0.000 1.036 13 L CA -1.178 53.739 54.840 0.129 0.000 0.807 13 L CB 1.168 43.272 42.059 0.075 0.000 1.231 13 L HN 0.397 nan 8.230 nan 0.000 0.438 14 L N 3.075 124.478 121.223 0.300 0.000 2.277 14 L HA 0.327 4.668 4.340 0.000 0.000 0.284 14 L C -0.971 176.245 176.870 0.577 0.000 1.028 14 L CA -0.529 54.522 54.840 0.350 0.000 0.835 14 L CB 0.881 42.962 42.059 0.038 0.000 1.215 14 L HN 0.464 nan 8.230 nan 0.000 0.425 15 Y N 3.874 124.427 120.300 0.422 0.000 2.350 15 Y HA 0.238 4.788 4.550 0.000 0.000 0.340 15 Y C 0.002 175.941 175.900 0.065 0.000 1.006 15 Y CA -0.538 57.668 58.100 0.177 0.000 1.166 15 Y CB 1.104 39.620 38.460 0.094 0.000 1.168 15 Y HN 0.586 nan 8.280 nan 0.000 0.502 16 C N 6.437 125.341 119.300 -0.660 0.000 2.347 16 C HA 0.291 4.751 4.460 0.000 0.000 0.353 16 C C 1.472 175.847 174.990 -1.024 0.000 1.273 16 C CA 0.265 58.706 59.018 -0.962 0.000 1.861 16 C CB -0.940 26.327 27.740 -0.789 0.000 2.420 16 C HN 1.032 nan 8.230 nan 0.000 0.542 17 S N 4.060 119.302 115.700 -0.763 0.000 2.561 17 S HA -0.114 4.356 4.470 0.000 0.000 0.225 17 S C 1.504 175.865 174.600 -0.399 0.000 0.977 17 S CA 0.979 58.869 58.200 -0.517 0.000 0.926 17 S CB -0.403 62.619 63.200 -0.296 0.000 0.769 17 S HN 0.877 nan 8.310 nan 0.000 0.533 18 N N 2.769 121.217 118.700 -0.420 0.000 2.028 18 N HA 0.004 4.744 4.740 0.000 0.000 0.194 18 N C 1.628 177.020 175.510 -0.197 0.000 1.050 18 N CA 2.023 54.906 53.050 -0.278 0.000 0.848 18 N CB -0.918 37.410 38.487 -0.265 0.000 1.038 18 N HN 0.488 nan 8.380 nan 0.000 0.423 19 G N -2.782 105.919 108.800 -0.165 0.000 3.062 19 G HA2 0.346 4.306 3.960 0.000 0.000 0.228 19 G HA3 0.346 4.306 3.960 0.000 0.000 0.228 19 G C 0.589 175.264 174.900 -0.374 0.000 1.094 19 G CA 0.301 45.333 45.100 -0.113 0.000 0.782 19 G HN 0.670 nan 8.290 nan 0.000 0.541 20 G N -0.028 108.484 108.800 -0.479 0.000 2.142 20 G HA2 -0.213 3.747 3.960 0.000 0.000 0.225 20 G HA3 -0.213 3.747 3.960 0.000 0.000 0.225 20 G C -0.112 174.402 174.900 -0.643 0.000 1.015 20 G CA 0.069 44.814 45.100 -0.591 0.000 0.716 20 G HN 0.715 nan 8.290 nan 0.000 0.508 21 H N -1.124 117.661 119.070 -0.475 0.000 2.483 21 H HA 0.666 5.222 4.556 0.000 0.000 0.338 21 H C 0.058 175.190 175.328 -0.326 0.000 1.152 21 H CA -0.525 55.334 56.048 -0.315 0.000 1.264 21 H CB 0.711 30.391 29.762 -0.136 0.000 1.510 21 H HN 0.127 nan 8.280 nan 0.000 0.530 22 F N 1.406 121.507 119.950 0.252 0.000 2.396 22 F HA 0.138 4.665 4.527 0.000 0.000 0.343 22 F C 0.190 176.097 175.800 0.177 0.000 1.104 22 F CA -0.868 57.269 58.000 0.229 0.000 1.161 22 F CB 0.503 39.616 39.000 0.189 0.000 1.146 22 F HN 0.297 nan 8.300 nan 0.000 0.522 23 L N 4.621 126.044 121.223 0.332 0.000 2.499 23 L HA 0.239 4.579 4.340 0.000 0.000 0.273 23 L C -0.026 176.916 176.870 0.121 0.000 1.195 23 L CA 0.355 55.295 54.840 0.168 0.000 0.882 23 L CB 0.105 42.177 42.059 0.022 0.000 1.133 23 L HN 0.709 nan 8.230 nan 0.000 0.483 24 R N 5.331 125.880 120.500 0.082 0.000 2.621 24 R HA 0.617 4.957 4.340 0.000 0.000 0.292 24 R C -1.462 174.854 176.300 0.027 0.000 0.969 24 R CA -0.649 55.498 56.100 0.078 0.000 0.887 24 R CB 1.098 31.464 30.300 0.111 0.000 1.180 24 R HN 0.752 nan 8.270 nan 0.000 0.450 25 I N 6.446 127.030 120.570 0.024 0.000 2.405 25 I HA 0.228 4.399 4.170 0.000 0.000 0.280 25 I C -0.166 175.912 176.117 -0.065 0.000 1.027 25 I CA -0.626 60.661 61.300 -0.021 0.000 1.161 25 I CB 1.353 39.331 38.000 -0.038 0.000 1.300 25 I HN 0.463 nan 8.210 nan 0.000 0.463 26 L N 7.499 128.650 121.223 -0.119 0.000 2.464 26 L HA 0.192 4.532 4.340 0.000 0.000 0.264 26 L C -1.201 175.502 176.870 -0.277 0.000 1.199 26 L CA -1.284 53.380 54.840 -0.292 0.000 0.818 26 L CB 0.383 42.335 42.059 -0.177 0.000 1.102 26 L HN 0.295 nan 8.230 nan 0.000 0.473 27 P HA -0.204 nan 4.420 nan 0.000 0.217 27 P C 0.627 177.870 177.300 -0.094 0.000 1.151 27 P CA 1.281 64.259 63.100 -0.204 0.000 0.849 27 P CB 0.010 31.599 31.700 -0.185 0.000 0.787 28 D N -1.980 118.368 120.400 -0.086 0.000 2.349 28 D HA 0.047 4.687 4.640 0.000 0.000 0.224 28 D C 1.395 177.691 176.300 -0.007 0.000 1.029 28 D CA 0.761 54.739 54.000 -0.036 0.000 0.879 28 D CB -0.943 39.838 40.800 -0.032 0.000 0.906 28 D HN 0.250 nan 8.370 nan 0.000 0.528 29 G N 0.116 108.911 108.800 -0.009 0.000 2.175 29 G HA2 -0.262 3.699 3.960 0.000 0.000 0.244 29 G HA3 -0.262 3.699 3.960 0.000 0.000 0.244 29 G C 0.464 175.398 174.900 0.057 0.000 0.982 29 G CA 0.405 45.533 45.100 0.047 0.000 0.641 29 G HN 0.770 nan 8.290 nan 0.000 0.527 30 T N -1.320 113.241 114.554 0.012 0.000 2.913 30 T HA 0.622 4.972 4.350 0.000 0.000 0.297 30 T C 0.022 174.726 174.700 0.006 0.000 1.029 30 T CA -0.157 61.952 62.100 0.015 0.000 1.104 30 T CB 2.669 71.532 68.868 -0.008 0.000 0.964 30 T HN 0.861 nan 8.240 nan 0.000 0.532 31 V N 3.963 123.886 119.914 0.015 0.000 2.540 31 V HA 0.647 4.767 4.120 0.000 0.000 0.302 31 V C -0.601 175.487 176.094 -0.009 0.000 1.035 31 V CA -0.616 61.683 62.300 -0.000 0.000 0.873 31 V CB 1.533 33.356 31.823 0.001 0.000 0.992 31 V HN 1.242 nan 8.190 nan 0.000 0.428 32 D N 3.049 123.442 120.400 -0.012 0.000 3.103 32 D HA 0.613 5.253 4.640 0.000 0.000 0.337 32 D C -0.267 176.023 176.300 -0.016 0.000 1.356 32 D CA -0.174 53.807 54.000 -0.031 0.000 0.951 32 D CB 1.493 42.269 40.800 -0.040 0.000 1.438 32 D HN 0.742 nan 8.370 nan 0.000 0.562 33 G N -1.697 107.064 108.800 -0.065 0.000 2.563 33 G HA2 0.559 4.519 3.960 0.000 0.000 0.302 33 G HA3 0.559 4.519 3.960 0.000 0.000 0.302 33 G C -1.413 173.533 174.900 0.076 0.000 1.301 33 G CA -0.491 44.609 45.100 -0.000 0.000 0.965 33 G HN 0.540 nan 8.290 nan 0.000 0.480 34 T N -0.684 114.029 114.554 0.264 0.000 2.916 34 T HA 0.425 4.775 4.350 0.000 0.000 0.305 34 T C 0.655 175.577 174.700 0.370 0.000 1.119 34 T CA -0.697 61.595 62.100 0.320 0.000 1.008 34 T CB 1.555 70.564 68.868 0.235 0.000 1.129 34 T HN 0.384 nan 8.240 nan 0.000 0.480 35 R N 1.335 121.996 120.500 0.268 0.000 2.300 35 R HA 0.100 4.440 4.340 0.000 0.000 0.199 35 R C -0.076 176.412 176.300 0.312 0.000 0.920 35 R CA -0.149 56.058 56.100 0.178 0.000 1.046 35 R CB 0.108 30.416 30.300 0.013 0.000 0.984 35 R HN 0.528 nan 8.270 nan 0.000 0.493 36 D N 1.950 122.513 120.400 0.271 0.000 2.367 36 D HA -0.024 4.616 4.640 0.000 0.000 0.255 36 D C 0.914 177.312 176.300 0.164 0.000 1.300 36 D CA 0.137 54.250 54.000 0.187 0.000 0.959 36 D CB 0.494 41.367 40.800 0.123 0.000 1.064 36 D HN -0.066 nan 8.370 nan 0.000 0.509 37 R N 2.052 122.627 120.500 0.125 0.000 2.285 37 R HA -0.095 4.246 4.340 0.000 0.000 0.213 37 R C 1.395 177.600 176.300 -0.158 0.000 1.068 37 R CA 0.954 56.966 56.100 -0.146 0.000 1.004 37 R CB 0.175 30.412 30.300 -0.104 0.000 0.873 37 R HN 0.416 nan 8.270 nan 0.000 0.467 38 S N -0.732 114.932 115.700 -0.060 0.000 2.575 38 S HA -0.019 4.451 4.470 0.000 0.000 0.215 38 S C 0.467 175.029 174.600 -0.065 0.000 0.966 38 S CA -0.445 57.716 58.200 -0.064 0.000 0.911 38 S CB 0.071 63.252 63.200 -0.032 0.000 0.780 38 S HN 0.172 nan 8.310 nan 0.000 0.514 39 D N 1.633 122.006 120.400 -0.044 0.000 2.488 39 D HA -0.018 4.622 4.640 0.000 0.000 0.238 39 D C 0.439 176.674 176.300 -0.108 0.000 1.138 39 D CA 0.293 54.275 54.000 -0.030 0.000 0.873 39 D CB 0.749 41.577 40.800 0.047 0.000 1.183 39 D HN 0.220 nan 8.370 nan 0.000 0.458 40 Q N 2.096 121.773 119.800 -0.205 0.000 2.403 40 Q HA -0.040 4.300 4.340 0.000 0.000 0.203 40 Q C 0.324 176.047 176.000 -0.461 0.000 0.932 40 Q CA 0.569 56.166 55.803 -0.344 0.000 0.945 40 Q CB 0.067 28.561 28.738 -0.407 0.000 1.045 40 Q HN 0.575 nan 8.270 nan 0.000 0.511 41 H N -0.534 118.524 119.070 -0.021 0.000 2.528 41 H HA 0.194 4.751 4.556 0.000 0.000 0.282 41 H C 1.473 176.790 175.328 -0.019 0.000 1.097 41 H CA -0.072 55.963 56.048 -0.021 0.000 1.121 41 H CB 0.270 30.026 29.762 -0.010 0.000 1.590 41 H HN 0.178 nan 8.280 nan 0.000 0.553 42 I N -2.415 118.170 120.570 0.025 0.000 4.057 42 I HA 0.206 4.376 4.170 0.000 0.000 0.334 42 I C -0.330 175.773 176.117 -0.023 0.000 1.308 42 I CA -0.323 60.992 61.300 0.025 0.000 1.125 42 I CB 0.344 38.360 38.000 0.026 0.000 1.034 42 I HN -0.114 nan 8.210 nan 0.000 0.401 43 Q N 3.086 122.854 119.800 -0.053 0.000 2.307 43 Q HA 0.562 4.903 4.340 0.000 0.000 0.261 43 Q C -0.948 175.023 176.000 -0.048 0.000 1.051 43 Q CA 0.597 56.365 55.803 -0.058 0.000 0.911 43 Q CB 1.252 29.948 28.738 -0.071 0.000 1.227 43 Q HN 0.451 nan 8.270 nan 0.000 0.418 44 L N 2.076 123.274 121.223 -0.042 0.000 2.346 44 L HA 0.496 4.836 4.340 0.000 0.000 0.276 44 L C -0.289 176.559 176.870 -0.038 0.000 1.006 44 L CA -1.221 53.585 54.840 -0.058 0.000 0.817 44 L CB 1.769 43.781 42.059 -0.080 0.000 1.272 44 L HN 0.418 nan 8.230 nan 0.000 0.421 45 Q N 2.817 122.587 119.800 -0.049 0.000 2.347 45 Q HA 0.527 4.868 4.340 0.000 0.000 0.262 45 Q C -1.345 174.651 176.000 -0.007 0.000 0.980 45 Q CA -0.341 55.454 55.803 -0.012 0.000 0.867 45 Q CB 1.393 30.118 28.738 -0.021 0.000 1.242 45 Q HN 0.424 nan 8.270 nan 0.000 0.453 46 L N 2.316 123.551 121.223 0.021 0.000 2.399 46 L HA 0.729 5.070 4.340 0.000 0.000 0.265 46 L C -0.152 176.632 176.870 -0.144 0.000 1.089 46 L CA 0.130 54.930 54.840 -0.066 0.000 0.802 46 L CB 1.714 43.724 42.059 -0.082 0.000 1.180 46 L HN 0.877 nan 8.230 nan 0.000 0.454 47 S N 0.153 115.704 115.700 -0.248 0.000 2.537 47 S HA 0.902 5.372 4.470 0.000 0.000 0.270 47 S C -0.882 173.563 174.600 -0.259 0.000 1.142 47 S CA -0.723 57.366 58.200 -0.185 0.000 0.870 47 S CB 1.435 64.682 63.200 0.078 0.000 1.112 47 S HN 0.804 nan 8.310 nan 0.000 0.466 48 A N 0.910 123.629 122.820 -0.168 0.000 2.302 48 A HA 0.787 5.107 4.320 0.000 0.000 0.285 48 A C 0.557 178.172 177.584 0.052 0.000 1.105 48 A CA -0.212 51.789 52.037 -0.058 0.000 0.816 48 A CB 0.884 19.967 19.000 0.139 0.000 1.067 48 A HN 0.975 nan 8.150 nan 0.000 0.489 49 E N 0.726 120.927 120.200 0.002 0.000 3.332 49 E HA 0.343 4.694 4.350 0.000 0.000 0.315 49 E C 0.484 177.109 176.600 0.042 0.000 0.803 49 E CA 0.509 56.928 56.400 0.031 0.000 1.261 49 E CB 0.101 29.744 29.700 -0.095 0.000 2.649 49 E HN 0.567 nan 8.360 nan 0.000 0.554 50 S N -0.124 115.591 115.700 0.024 0.000 2.655 50 S HA 0.346 4.816 4.470 0.000 0.000 0.265 50 S C -0.487 174.173 174.600 0.100 0.000 1.240 50 S CA -0.610 57.626 58.200 0.060 0.000 0.986 50 S CB 1.125 64.354 63.200 0.048 0.000 0.985 50 S HN 0.270 nan 8.310 nan 0.000 0.562 51 V N 1.799 121.801 119.914 0.146 0.000 2.617 51 V HA 0.316 4.436 4.120 0.000 0.000 0.304 51 V C 1.481 177.708 176.094 0.222 0.000 1.040 51 V CA 1.370 63.788 62.300 0.198 0.000 1.149 51 V CB -0.311 31.672 31.823 0.266 0.000 0.914 51 V HN 1.254 nan 8.190 nan 0.000 0.487 52 G N 3.692 112.559 108.800 0.113 0.000 2.179 52 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 52 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 52 G C -0.014 174.924 174.900 0.063 0.000 0.977 52 G CA 0.247 45.357 45.100 0.017 0.000 0.641 52 G HN 0.705 nan 8.290 nan 0.000 0.533 53 E N -0.228 120.006 120.200 0.057 0.000 2.183 53 E HA 0.605 4.956 4.350 0.000 0.000 0.271 53 E C 0.061 176.612 176.600 -0.082 0.000 0.919 53 E CA -0.462 55.927 56.400 -0.017 0.000 0.781 53 E CB 2.709 32.367 29.700 -0.070 0.000 1.140 53 E HN 0.789 nan 8.360 nan 0.000 0.402 54 V N -0.123 119.733 119.914 -0.098 0.000 3.078 54 V HA 0.565 4.685 4.120 0.000 0.000 0.311 54 V C -1.428 174.551 176.094 -0.191 0.000 1.138 54 V CA -0.891 61.311 62.300 -0.163 0.000 1.007 54 V CB 1.135 32.910 31.823 -0.080 0.000 1.045 54 V HN 0.541 nan 8.190 nan 0.000 0.432 55 Y N 1.931 122.242 120.300 0.017 0.000 2.420 55 Y HA 0.778 5.328 4.550 0.000 0.000 0.334 55 Y C 0.132 176.073 175.900 0.068 0.000 1.094 55 Y CA -1.022 57.148 58.100 0.117 0.000 1.126 55 Y CB 2.016 40.562 38.460 0.142 0.000 1.217 55 Y HN 0.587 nan 8.280 nan 0.000 0.462 56 I N 3.255 123.979 120.570 0.255 0.000 2.420 56 I HA 0.319 4.489 4.170 0.000 0.000 0.282 56 I C -0.646 175.464 176.117 -0.012 0.000 1.019 56 I CA -0.671 60.634 61.300 0.009 0.000 1.130 56 I CB 1.302 39.174 38.000 -0.213 0.000 1.262 56 I HN 0.408 nan 8.210 nan 0.000 0.454 57 K N 4.379 124.711 120.400 -0.114 0.000 2.221 57 K HA 0.424 4.744 4.320 0.000 0.000 0.258 57 K C -0.208 176.249 176.600 -0.238 0.000 0.944 57 K CA -0.444 55.638 56.287 -0.342 0.000 0.823 57 K CB 1.858 34.038 32.500 -0.534 0.000 1.113 57 K HN 0.518 nan 8.250 nan 0.000 0.431 58 S N 2.124 117.681 115.700 -0.237 0.000 2.488 58 S HA -0.011 4.459 4.470 0.000 0.000 0.278 58 S C 1.245 175.769 174.600 -0.127 0.000 1.259 58 S CA -0.052 58.070 58.200 -0.130 0.000 1.061 58 S CB 0.554 63.706 63.200 -0.079 0.000 0.910 58 S HN 0.740 nan 8.310 nan 0.000 0.491 59 T N 2.091 116.592 114.554 -0.088 0.000 2.951 59 T HA -0.030 4.320 4.350 0.000 0.000 0.268 59 T C 1.430 176.095 174.700 -0.058 0.000 1.073 59 T CA 1.055 63.109 62.100 -0.077 0.000 1.134 59 T CB -0.275 68.556 68.868 -0.060 0.000 0.884 59 T HN 0.644 nan 8.240 nan 0.000 0.479 60 E N 2.025 122.201 120.200 -0.040 0.000 2.076 60 E HA -0.066 4.284 4.350 0.000 0.000 0.190 60 E C 2.272 178.884 176.600 0.020 0.000 0.979 60 E CA 1.798 58.188 56.400 -0.017 0.000 0.807 60 E CB -0.396 29.286 29.700 -0.030 0.000 0.761 60 E HN 0.730 nan 8.360 nan 0.000 0.454 61 T N -4.480 110.092 114.554 0.030 0.000 2.990 61 T HA 0.327 4.677 4.350 0.000 0.000 0.250 61 T C 1.554 176.231 174.700 -0.039 0.000 1.041 61 T CA 0.551 62.660 62.100 0.015 0.000 1.010 61 T CB 0.456 69.340 68.868 0.026 0.000 1.003 61 T HN 0.316 nan 8.240 nan 0.000 0.499 62 G N 1.366 110.108 108.800 -0.095 0.000 2.179 62 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 62 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 62 G C -0.075 174.678 174.900 -0.244 0.000 0.977 62 G CA 0.239 45.242 45.100 -0.162 0.000 0.641 62 G HN 0.703 nan 8.290 nan 0.000 0.533 63 Q N -0.705 118.990 119.800 -0.176 0.000 2.354 63 Q HA 0.560 4.900 4.340 0.000 0.000 0.244 63 Q C -0.504 175.324 176.000 -0.287 0.000 0.969 63 Q CA -0.232 55.495 55.803 -0.127 0.000 0.885 63 Q CB 0.690 29.404 28.738 -0.041 0.000 1.241 63 Q HN 0.424 nan 8.270 nan 0.000 0.461 64 Y N 0.540 120.815 120.300 -0.042 0.000 2.361 64 Y HA 0.268 4.818 4.550 0.000 0.000 0.332 64 Y C -0.082 175.780 175.900 -0.065 0.000 1.101 64 Y CA -0.942 57.139 58.100 -0.032 0.000 1.137 64 Y CB 0.868 39.323 38.460 -0.008 0.000 1.207 64 Y HN 0.495 nan 8.280 nan 0.000 0.463 65 L N 3.130 124.409 121.223 0.092 0.000 2.453 65 L HA 0.552 4.892 4.340 0.000 0.000 0.272 65 L C -0.233 176.724 176.870 0.146 0.000 1.182 65 L CA 0.347 55.196 54.840 0.015 0.000 0.858 65 L CB -0.176 41.817 42.059 -0.110 0.000 1.120 65 L HN 0.735 nan 8.230 nan 0.000 0.474 66 A N 6.271 129.049 122.820 -0.070 0.000 2.556 66 A HA 0.745 5.066 4.320 0.000 0.000 0.294 66 A C -1.160 176.440 177.584 0.026 0.000 1.091 66 A CA -0.690 51.259 52.037 -0.147 0.000 0.704 66 A CB 1.447 19.931 19.000 -0.860 0.000 1.300 66 A HN 0.767 nan 8.150 nan 0.000 0.406 67 M N 2.384 122.113 119.600 0.214 0.000 2.197 67 M HA 0.423 4.903 4.480 0.000 0.000 0.301 67 M C -1.093 175.463 176.300 0.428 0.000 0.987 67 M CA -0.599 54.913 55.300 0.353 0.000 0.921 67 M CB 1.282 34.126 32.600 0.408 0.000 1.569 67 M HN 0.956 nan 8.290 nan 0.000 0.431 68 D N 2.233 122.899 120.400 0.443 0.000 2.447 68 D HA 0.170 4.810 4.640 0.000 0.000 0.265 68 D C 0.963 177.426 176.300 0.272 0.000 1.250 68 D CA 0.026 54.237 54.000 0.351 0.000 1.046 68 D CB 0.286 41.172 40.800 0.144 0.000 1.095 68 D HN 0.674 nan 8.370 nan 0.000 0.555 69 T N -4.075 110.615 114.554 0.228 0.000 3.113 69 T HA -0.029 4.321 4.350 0.000 0.000 0.263 69 T C 0.456 175.266 174.700 0.182 0.000 1.143 69 T CA 0.453 62.685 62.100 0.219 0.000 1.090 69 T CB -0.248 68.746 68.868 0.210 0.000 0.922 69 T HN 0.261 nan 8.240 nan 0.000 0.521 70 D N 0.858 121.293 120.400 0.059 0.000 2.349 70 D HA 0.278 4.918 4.640 0.000 0.000 0.214 70 D C 1.683 177.752 176.300 -0.385 0.000 1.063 70 D CA 0.717 54.685 54.000 -0.054 0.000 0.847 70 D CB 0.115 40.881 40.800 -0.057 0.000 0.933 70 D HN 0.572 nan 8.370 nan 0.000 0.513 71 G N 0.453 108.975 108.800 -0.463 0.000 2.157 71 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 71 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 71 G C 0.024 174.735 174.900 -0.314 0.000 0.979 71 G CA -0.319 44.292 45.100 -0.816 0.000 0.650 71 G HN 0.204 nan 8.290 nan 0.000 0.529 72 L N 0.964 122.120 121.223 -0.112 0.000 2.312 72 L HA 0.547 4.888 4.340 0.000 0.000 0.281 72 L C 1.235 178.190 176.870 0.143 0.000 1.070 72 L CA -0.532 54.302 54.840 -0.010 0.000 0.805 72 L CB 1.134 43.187 42.059 -0.010 0.000 1.174 72 L HN 0.103 nan 8.230 nan 0.000 0.434 73 L N 4.467 125.762 121.223 0.120 0.000 2.417 73 L HA 0.276 4.616 4.340 0.000 0.000 0.268 73 L C -0.443 176.574 176.870 0.245 0.000 1.158 73 L CA -0.199 54.737 54.840 0.160 0.000 0.819 73 L CB 0.409 42.502 42.059 0.057 0.000 1.112 73 L HN 0.569 nan 8.230 nan 0.000 0.458 74 Y N -0.162 120.176 120.300 0.063 0.000 2.689 74 Y HA 0.711 5.261 4.550 0.000 0.000 0.333 74 Y C -0.329 175.608 175.900 0.060 0.000 1.208 74 Y CA -1.489 56.638 58.100 0.044 0.000 1.055 74 Y CB 1.101 39.586 38.460 0.042 0.000 1.304 74 Y HN 0.470 nan 8.280 nan 0.000 0.455 75 G N 1.075 109.928 108.800 0.089 0.000 2.322 75 G HA2 0.448 4.408 3.960 0.000 0.000 0.309 75 G HA3 0.448 4.408 3.960 0.000 0.000 0.309 75 G C -1.066 173.876 174.900 0.070 0.000 1.121 75 G CA -0.480 44.615 45.100 -0.009 0.000 0.886 75 G HN 0.726 nan 8.290 nan 0.000 0.447 76 S N 1.216 116.900 115.700 -0.026 0.000 2.525 76 S HA 0.240 4.710 4.470 0.000 0.000 0.290 76 S C 1.139 175.835 174.600 0.160 0.000 1.152 76 S CA -0.679 57.588 58.200 0.113 0.000 1.072 76 S CB 1.434 64.647 63.200 0.023 0.000 1.027 76 S HN 0.524 nan 8.310 nan 0.000 0.500 77 Q N 1.668 121.562 119.800 0.157 0.000 2.291 77 Q HA 0.036 4.376 4.340 0.000 0.000 0.205 77 Q C 0.853 176.948 176.000 0.158 0.000 0.970 77 Q CA 0.877 56.759 55.803 0.132 0.000 0.876 77 Q CB -0.323 28.471 28.738 0.093 0.000 0.935 77 Q HN 0.877 nan 8.270 nan 0.000 0.455 78 T N -1.745 112.883 114.554 0.122 0.000 2.907 78 T HA 0.495 4.845 4.350 0.000 0.000 0.292 78 T C -2.831 171.746 174.700 -0.205 0.000 1.043 78 T CA -2.190 59.909 62.100 -0.002 0.000 1.003 78 T CB 2.887 71.738 68.868 -0.029 0.000 1.084 78 T HN -0.171 nan 8.240 nan 0.000 0.483 79 P HA 0.275 nan 4.420 nan 0.000 0.234 79 P C -1.057 176.016 177.300 -0.379 0.000 1.799 79 P CA -0.359 62.169 63.100 -0.954 0.000 1.118 79 P CB -0.307 30.255 31.700 -1.898 0.000 1.827 80 N N 0.865 119.489 118.700 -0.127 0.000 2.776 80 N HA 0.101 4.841 4.740 0.000 0.000 0.319 80 N C 1.212 176.736 175.510 0.024 0.000 1.316 80 N CA -0.842 52.190 53.050 -0.029 0.000 0.890 80 N CB 0.150 38.627 38.487 -0.017 0.000 1.165 80 N HN 0.137 nan 8.380 nan 0.000 0.596 81 E N -1.026 119.169 120.200 -0.009 0.000 2.267 81 E HA -0.227 4.123 4.350 0.000 0.000 0.197 81 E C 0.522 177.061 176.600 -0.101 0.000 0.998 81 E CA 1.295 57.661 56.400 -0.057 0.000 0.830 81 E CB -0.420 29.240 29.700 -0.067 0.000 0.751 81 E HN 0.669 nan 8.360 nan 0.000 0.491 82 E N -0.205 119.968 120.200 -0.045 0.000 2.502 82 E HA -0.008 4.342 4.350 0.000 0.000 0.194 82 E C 0.935 177.445 176.600 -0.149 0.000 1.062 82 E CA 0.404 56.777 56.400 -0.044 0.000 0.867 82 E CB 0.220 29.992 29.700 0.121 0.000 0.888 82 E HN 0.399 nan 8.360 nan 0.000 0.510 83 C N 0.601 119.832 119.300 -0.115 0.000 3.038 83 C HA 0.294 4.754 4.460 0.000 0.000 0.279 83 C C 0.892 175.781 174.990 -0.169 0.000 1.276 83 C CA -0.565 58.438 59.018 -0.025 0.000 1.697 83 C CB -0.558 27.294 27.740 0.187 0.000 2.032 83 C HN 0.237 nan 8.230 nan 0.000 0.636 84 L N 1.391 122.350 121.223 -0.439 0.000 2.292 84 L HA 0.488 4.828 4.340 0.000 0.000 0.284 84 L C -0.743 175.726 176.870 -0.669 0.000 1.065 84 L CA 0.159 54.680 54.840 -0.531 0.000 0.806 84 L CB 0.725 42.516 42.059 -0.447 0.000 1.175 84 L HN 0.157 nan 8.230 nan 0.000 0.431 85 F N 2.967 122.844 119.950 -0.122 0.000 2.563 85 F HA 0.475 5.002 4.527 0.000 0.000 0.316 85 F C -0.184 175.623 175.800 0.012 0.000 1.076 85 F CA -0.718 57.282 58.000 -0.000 0.000 0.921 85 F CB 1.695 40.761 39.000 0.110 0.000 1.209 85 F HN 0.135 nan 8.300 nan 0.000 0.462 86 L N 2.240 123.579 121.223 0.193 0.000 2.261 86 L HA 0.339 4.679 4.340 0.000 0.000 0.289 86 L C -0.036 176.881 176.870 0.079 0.000 1.059 86 L CA -0.287 54.613 54.840 0.101 0.000 0.816 86 L CB 0.900 42.995 42.059 0.060 0.000 1.191 86 L HN 0.637 nan 8.230 nan 0.000 0.431 87 E N 5.228 125.444 120.200 0.026 0.000 2.167 87 E HA 0.336 4.686 4.350 0.000 0.000 0.284 87 E C -0.861 175.642 176.600 -0.161 0.000 1.016 87 E CA -0.715 55.579 56.400 -0.176 0.000 0.817 87 E CB 0.778 30.479 29.700 0.002 0.000 1.080 87 E HN 0.441 nan 8.360 nan 0.000 0.397 88 R N 3.209 123.593 120.500 -0.193 0.000 2.795 88 R HA 0.375 4.715 4.340 0.000 0.000 0.275 88 R C -0.744 175.527 176.300 -0.048 0.000 0.981 88 R CA -1.153 54.896 56.100 -0.086 0.000 0.917 88 R CB 1.156 31.474 30.300 0.029 0.000 1.202 88 R HN 0.552 nan 8.270 nan 0.000 0.469 89 L N 1.272 122.485 121.223 -0.017 0.000 2.417 89 L HA 0.313 4.653 4.340 0.000 0.000 0.268 89 L C -0.285 176.643 176.870 0.097 0.000 1.158 89 L CA 0.392 55.248 54.840 0.027 0.000 0.819 89 L CB 0.583 42.648 42.059 0.010 0.000 1.112 89 L HN 0.588 nan 8.230 nan 0.000 0.458 90 E N 2.336 122.626 120.200 0.150 0.000 2.331 90 E HA 0.320 4.670 4.350 0.000 0.000 0.275 90 E C -0.799 175.953 176.600 0.252 0.000 0.895 90 E CA -0.290 56.232 56.400 0.204 0.000 0.753 90 E CB 1.184 31.020 29.700 0.227 0.000 1.216 90 E HN 0.607 nan 8.360 nan 0.000 0.434 91 E N 2.607 122.929 120.200 0.204 0.000 2.539 91 E HA -0.336 4.014 4.350 0.000 0.000 0.253 91 E C -0.671 176.024 176.600 0.158 0.000 1.145 91 E CA 0.806 57.324 56.400 0.196 0.000 0.738 91 E CB -1.597 28.278 29.700 0.291 0.000 1.308 91 E HN 0.794 nan 8.360 nan 0.000 0.409 92 N N -2.106 116.666 118.700 0.120 0.000 2.714 92 N HA -0.280 4.460 4.740 0.000 0.000 0.250 92 N C 0.301 175.876 175.510 0.109 0.000 1.117 92 N CA 1.625 54.725 53.050 0.084 0.000 0.719 92 N CB -0.841 37.678 38.487 0.053 0.000 1.081 92 N HN 0.673 nan 8.380 nan 0.000 0.557 93 H N -2.916 116.121 119.070 -0.054 0.000 2.040 93 H HA 0.215 4.772 4.556 0.000 0.000 0.152 93 H C -0.381 174.830 175.328 -0.194 0.000 0.955 93 H CA 0.118 56.049 56.048 -0.196 0.000 0.849 93 H CB 0.198 29.713 29.762 -0.412 0.000 0.800 93 H HN 0.139 nan 8.280 nan 0.000 0.375 94 Y N 1.119 121.432 120.300 0.021 0.000 2.295 94 Y HA 0.378 4.929 4.550 0.000 0.000 0.331 94 Y C 0.239 176.140 175.900 0.002 0.000 1.311 94 Y CA -0.493 57.594 58.100 -0.022 0.000 1.430 94 Y CB 0.399 38.899 38.460 0.067 0.000 1.339 94 Y HN 0.204 nan 8.280 nan 0.000 0.552 95 N N -0.140 118.708 118.700 0.245 0.000 2.399 95 N HA 0.400 5.140 4.740 0.000 0.000 0.295 95 N C -0.867 174.694 175.510 0.085 0.000 1.048 95 N CA -0.635 52.461 53.050 0.076 0.000 0.886 95 N CB 1.509 40.036 38.487 0.067 0.000 1.185 95 N HN 0.642 nan 8.380 nan 0.000 0.487 96 T N -1.410 113.089 114.554 -0.092 0.000 2.932 96 T HA 0.636 4.986 4.350 0.000 0.000 0.289 96 T C -1.077 173.410 174.700 -0.356 0.000 1.039 96 T CA -0.585 61.539 62.100 0.041 0.000 1.024 96 T CB 0.958 69.981 68.868 0.259 0.000 1.090 96 T HN 0.283 nan 8.240 nan 0.000 0.496 97 Y N 0.374 120.822 120.300 0.248 0.000 2.349 97 Y HA 0.537 5.087 4.550 0.000 0.000 0.324 97 Y C -0.203 175.824 175.900 0.212 0.000 1.005 97 Y CA -1.103 57.079 58.100 0.137 0.000 1.240 97 Y CB 1.223 39.592 38.460 -0.152 0.000 1.117 97 Y HN 0.582 nan 8.280 nan 0.000 0.463 98 I N 2.223 122.922 120.570 0.215 0.000 2.353 98 I HA 0.206 4.376 4.170 0.000 0.000 0.293 98 I C 0.455 176.695 176.117 0.206 0.000 0.992 98 I CA -0.752 60.544 61.300 -0.006 0.000 1.268 98 I CB 1.620 39.446 38.000 -0.290 0.000 1.387 98 I HN 0.531 nan 8.210 nan 0.000 0.478 99 S N 5.862 121.686 115.700 0.207 0.000 2.546 99 S HA -0.045 4.425 4.470 0.000 0.000 0.290 99 S C 1.192 175.706 174.600 -0.144 0.000 1.262 99 S CA 0.019 58.205 58.200 -0.022 0.000 1.083 99 S CB 0.362 63.685 63.200 0.205 0.000 0.859 99 S HN 0.756 nan 8.310 nan 0.000 0.495 100 K N 4.498 124.729 120.400 -0.282 0.000 2.057 100 K HA -0.117 4.204 4.320 0.000 0.000 0.206 100 K C 2.111 178.568 176.600 -0.239 0.000 1.050 100 K CA 1.499 57.659 56.287 -0.212 0.000 0.935 100 K CB -0.238 32.129 32.500 -0.221 0.000 0.715 100 K HN 0.733 nan 8.250 nan 0.000 0.439 101 K N -0.287 119.922 120.400 -0.320 0.000 2.103 101 K HA -0.163 4.157 4.320 0.000 0.000 0.207 101 K C 0.760 176.985 176.600 -0.625 0.000 1.048 101 K CA 1.437 57.451 56.287 -0.454 0.000 0.930 101 K CB 0.022 32.202 32.500 -0.533 0.000 0.716 101 K HN 0.332 nan 8.250 nan 0.000 0.444 102 H N -0.918 118.048 119.070 -0.173 0.000 2.472 102 H HA 0.256 4.812 4.556 0.000 0.000 0.287 102 H C 0.960 176.112 175.328 -0.295 0.000 1.112 102 H CA 0.374 56.234 56.048 -0.313 0.000 1.021 102 H CB 0.797 30.334 29.762 -0.376 0.000 1.635 102 H HN 0.283 nan 8.280 nan 0.000 0.559 103 A N 1.433 124.156 122.820 -0.161 0.000 1.978 103 A HA -0.182 4.138 4.320 0.000 0.000 0.220 103 A C 2.323 179.830 177.584 -0.129 0.000 1.170 103 A CA 1.554 53.511 52.037 -0.134 0.000 0.636 103 A CB -0.036 18.901 19.000 -0.103 0.000 0.810 103 A HN 0.458 nan 8.150 nan 0.000 0.448 104 E N 0.852 120.967 120.200 -0.142 0.000 2.268 104 E HA -0.182 4.168 4.350 0.000 0.000 0.195 104 E C 1.192 177.712 176.600 -0.133 0.000 0.995 104 E CA 1.372 57.706 56.400 -0.109 0.000 0.836 104 E CB -0.359 29.276 29.700 -0.108 0.000 0.763 104 E HN 0.665 nan 8.360 nan 0.000 0.491 105 K N 0.357 120.600 120.400 -0.263 0.000 2.444 105 K HA 0.057 4.377 4.320 0.000 0.000 0.193 105 K C -0.178 176.350 176.600 -0.121 0.000 1.024 105 K CA 0.194 56.272 56.287 -0.348 0.000 1.077 105 K CB -0.026 31.840 32.500 -1.057 0.000 0.833 105 K HN -0.025 nan 8.250 nan 0.000 0.517 106 N N 0.493 119.144 118.700 -0.081 0.000 2.725 106 N HA -0.155 4.585 4.740 0.000 0.000 0.251 106 N C -1.618 173.967 175.510 0.125 0.000 1.031 106 N CA 0.743 53.762 53.050 -0.051 0.000 0.720 106 N CB -1.179 37.402 38.487 0.156 0.000 0.930 106 N HN 0.250 nan 8.380 nan 0.000 0.543 107 W N 0.579 121.791 121.300 -0.147 0.000 2.331 107 W HA 0.506 5.166 4.660 0.000 0.000 0.306 107 W C 0.379 176.840 176.519 -0.096 0.000 1.162 107 W CA -0.570 56.765 57.345 -0.017 0.000 1.232 107 W CB -0.211 29.273 29.460 0.039 0.000 1.235 107 W HN -0.015 nan 8.180 nan 0.000 0.479 108 F N 1.220 121.305 119.950 0.226 0.000 2.523 108 F HA 0.465 4.992 4.527 0.000 0.000 0.329 108 F C 0.375 176.269 175.800 0.157 0.000 1.061 108 F CA -1.373 56.730 58.000 0.172 0.000 0.967 108 F CB 0.708 39.748 39.000 0.066 0.000 1.218 108 F HN -0.273 nan 8.300 nan 0.000 0.480 109 V N 1.804 121.939 119.914 0.368 0.000 2.521 109 V HA 0.557 4.677 4.120 0.000 0.000 0.286 109 V C 0.395 176.683 176.094 0.323 0.000 1.034 109 V CA 0.183 62.587 62.300 0.174 0.000 1.045 109 V CB 0.293 32.029 31.823 -0.145 0.000 0.974 109 V HN 0.885 nan 8.190 nan 0.000 0.480 110 G N 4.620 113.557 108.800 0.228 0.000 2.720 110 G HA2 0.663 4.623 3.960 0.000 0.000 0.295 110 G HA3 0.663 4.623 3.960 0.000 0.000 0.295 110 G C -1.721 173.231 174.900 0.087 0.000 1.437 110 G CA -0.724 44.489 45.100 0.187 0.000 0.886 110 G HN 0.562 nan 8.290 nan 0.000 0.509 111 L N 1.578 122.798 121.223 -0.004 0.000 2.386 111 L HA 0.449 4.789 4.340 0.000 0.000 0.271 111 L C -0.250 176.541 176.870 -0.131 0.000 0.993 111 L CA -1.256 53.542 54.840 -0.070 0.000 0.819 111 L CB 2.168 44.185 42.059 -0.069 0.000 1.294 111 L HN 0.420 nan 8.230 nan 0.000 0.414 112 N N 1.690 120.313 118.700 -0.128 0.000 2.354 112 N HA 0.120 4.860 4.740 0.000 0.000 0.246 112 N C 0.760 176.211 175.510 -0.098 0.000 1.285 112 N CA -0.379 52.602 53.050 -0.115 0.000 0.925 112 N CB 0.965 39.393 38.487 -0.098 0.000 1.174 112 N HN 0.476 nan 8.380 nan 0.000 0.478 113 K N 0.843 121.209 120.400 -0.057 0.000 2.152 113 K HA -0.148 4.172 4.320 0.000 0.000 0.206 113 K C 0.967 177.623 176.600 0.093 0.000 1.048 113 K CA 1.226 57.517 56.287 0.007 0.000 0.933 113 K CB -0.402 32.088 32.500 -0.016 0.000 0.721 113 K HN 0.585 nan 8.250 nan 0.000 0.447 114 N N -0.217 118.478 118.700 -0.007 0.000 2.449 114 N HA -0.006 4.734 4.740 0.000 0.000 0.191 114 N C 1.060 176.452 175.510 -0.197 0.000 1.161 114 N CA 0.963 54.003 53.050 -0.016 0.000 0.863 114 N CB 0.294 38.763 38.487 -0.030 0.000 0.980 114 N HN 0.276 nan 8.380 nan 0.000 0.458 115 G N -0.564 107.913 108.800 -0.539 0.000 2.217 115 G HA2 -0.305 3.656 3.960 0.000 0.000 0.246 115 G HA3 -0.305 3.656 3.960 0.000 0.000 0.246 115 G C 0.115 174.783 174.900 -0.388 0.000 0.990 115 G CA 0.374 44.912 45.100 -0.937 0.000 0.627 115 G HN 0.857 nan 8.290 nan 0.000 0.522 116 S N -0.359 115.207 115.700 -0.224 0.000 2.592 116 S HA 0.504 4.974 4.470 0.000 0.000 0.271 116 S C 0.964 175.499 174.600 -0.107 0.000 1.326 116 S CA -0.034 58.087 58.200 -0.131 0.000 1.024 116 S CB 1.596 64.741 63.200 -0.092 0.000 0.921 116 S HN 1.664 nan 8.310 nan 0.000 0.527 117 C N 3.138 122.396 119.300 -0.070 0.000 2.642 117 C HA 0.276 4.736 4.460 0.000 0.000 0.420 117 C C 0.364 175.320 174.990 -0.057 0.000 1.349 117 C CA -0.295 58.695 59.018 -0.047 0.000 1.821 117 C CB -1.234 26.490 27.740 -0.027 0.000 2.637 117 C HN 0.876 nan 8.230 nan 0.000 0.605 118 K N 5.623 125.992 120.400 -0.052 0.000 2.264 118 K HA 0.282 4.603 4.320 0.000 0.000 0.277 118 K C 0.197 176.745 176.600 -0.086 0.000 1.067 118 K CA -0.087 56.157 56.287 -0.072 0.000 0.900 118 K CB 0.794 33.248 32.500 -0.077 0.000 1.124 118 K HN 0.749 nan 8.250 nan 0.000 0.469 119 R N 0.795 121.221 120.500 -0.123 0.000 2.638 119 R HA -0.090 4.250 4.340 0.000 0.000 0.268 119 R C 1.612 177.731 176.300 -0.302 0.000 1.006 119 R CA 0.284 56.257 56.100 -0.211 0.000 1.088 119 R CB 0.107 30.270 30.300 -0.229 0.000 0.950 119 R HN 0.892 nan 8.270 nan 0.000 0.419 120 G N 3.898 112.392 108.800 -0.510 0.000 2.556 120 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 120 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 120 G C -0.959 173.483 174.900 -0.764 0.000 1.156 120 G CA 0.652 45.314 45.100 -0.730 0.000 0.766 120 G HN 0.509 nan 8.290 nan 0.000 0.583 121 P HA -0.027 nan 4.420 nan 0.000 0.222 121 P C 1.665 178.962 177.300 -0.004 0.000 1.147 121 P CA 0.770 63.759 63.100 -0.184 0.000 0.790 121 P CB 0.163 31.789 31.700 -0.124 0.000 0.780 122 R N -1.174 119.283 120.500 -0.071 0.000 2.334 122 R HA 0.151 4.491 4.340 0.000 0.000 0.216 122 R C 0.982 177.276 176.300 -0.009 0.000 0.905 122 R CA 0.478 56.575 56.100 -0.005 0.000 1.064 122 R CB -1.246 29.023 30.300 -0.052 0.000 1.046 122 R HN 0.283 nan 8.270 nan 0.000 0.508 123 T N -0.240 114.317 114.554 0.004 0.000 2.934 123 T HA 0.546 4.896 4.350 0.000 0.000 0.283 123 T C -0.238 174.526 174.700 0.106 0.000 1.005 123 T CA -0.580 61.494 62.100 -0.043 0.000 1.041 123 T CB 1.414 70.357 68.868 0.124 0.000 1.042 123 T HN 0.497 nan 8.240 nan 0.000 0.505 124 H N -2.127 116.945 119.070 0.003 0.000 3.005 124 H HA 0.410 4.967 4.556 0.000 0.000 0.311 124 H C -1.781 173.428 175.328 -0.197 0.000 1.366 124 H CA -1.248 54.841 56.048 0.068 0.000 1.210 124 H CB -0.470 29.372 29.762 0.132 0.000 1.894 124 H HN 0.553 nan 8.280 nan 0.000 0.520 125 Y N 0.904 121.309 120.300 0.176 0.000 2.788 125 Y HA 0.260 4.810 4.550 0.000 0.000 0.341 125 Y C 2.009 177.963 175.900 0.090 0.000 1.258 125 Y CA 2.575 60.693 58.100 0.029 0.000 1.503 125 Y CB 0.309 38.881 38.460 0.186 0.000 1.325 125 Y HN 1.190 nan 8.280 nan 0.000 0.614 126 G N 1.230 110.136 108.800 0.176 0.000 2.213 126 G HA2 -0.236 3.725 3.960 0.000 0.000 0.236 126 G HA3 -0.236 3.725 3.960 0.000 0.000 0.236 126 G C 0.164 175.061 174.900 -0.005 0.000 0.991 126 G CA -0.067 45.098 45.100 0.109 0.000 0.629 126 G HN 0.559 nan 8.290 nan 0.000 0.517 127 Q N -0.010 119.701 119.800 -0.148 0.000 2.368 127 Q HA 0.495 4.835 4.340 0.000 0.000 0.237 127 Q C 1.006 176.850 176.000 -0.261 0.000 0.987 127 Q CA -0.422 55.234 55.803 -0.245 0.000 0.896 127 Q CB 0.711 29.191 28.738 -0.429 0.000 1.241 127 Q HN 0.079 nan 8.270 nan 0.000 0.485 128 K N 0.536 120.787 120.400 -0.249 0.000 2.314 128 K HA 0.036 4.357 4.320 0.000 0.000 0.198 128 K C 1.635 178.016 176.600 -0.364 0.000 1.045 128 K CA 0.712 56.818 56.287 -0.301 0.000 0.988 128 K CB 0.034 32.389 32.500 -0.241 0.000 0.783 128 K HN 0.651 nan 8.250 nan 0.000 0.484 129 A N 2.043 124.672 122.820 -0.317 0.000 2.070 129 A HA -0.106 4.214 4.320 0.000 0.000 0.220 129 A C 2.003 179.383 177.584 -0.339 0.000 1.159 129 A CA 1.092 52.941 52.037 -0.312 0.000 0.656 129 A CB -0.698 18.164 19.000 -0.229 0.000 0.800 129 A HN 0.438 nan 8.150 nan 0.000 0.453 130 I N -3.262 117.110 120.570 -0.329 0.000 3.793 130 I HA 0.276 4.446 4.170 0.000 0.000 0.315 130 I C -0.187 175.846 176.117 -0.139 0.000 1.275 130 I CA -0.104 61.087 61.300 -0.182 0.000 1.214 130 I CB -0.103 37.626 38.000 -0.452 0.000 1.018 130 I HN -0.010 nan 8.210 nan 0.000 0.439 131 L N 2.179 123.146 121.223 -0.428 0.000 2.260 131 L HA 0.448 4.788 4.340 0.000 0.000 0.289 131 L C -0.960 175.586 176.870 -0.539 0.000 1.057 131 L CA -0.171 54.409 54.840 -0.433 0.000 0.811 131 L CB 0.529 42.088 42.059 -0.833 0.000 1.184 131 L HN 0.018 nan 8.230 nan 0.000 0.429 132 F N 3.577 123.564 119.950 0.061 0.000 2.561 132 F HA 0.604 5.131 4.527 0.000 0.000 0.321 132 F C -0.331 175.641 175.800 0.287 0.000 1.065 132 F CA -0.817 57.282 58.000 0.165 0.000 0.934 132 F CB 2.031 41.174 39.000 0.238 0.000 1.215 132 F HN 0.170 nan 8.300 nan 0.000 0.471 133 L N 5.206 126.724 121.223 0.493 0.000 2.376 133 L HA 0.619 4.959 4.340 0.000 0.000 0.275 133 L C -2.592 174.485 176.870 0.345 0.000 0.987 133 L CA -2.330 52.730 54.840 0.367 0.000 0.828 133 L CB 1.848 44.133 42.059 0.376 0.000 1.249 133 L HN 0.205 nan 8.230 nan 0.000 0.409 134 P HA 0.274 nan 4.420 nan 0.000 0.276 134 P C -1.305 176.097 177.300 0.170 0.000 1.230 134 P CA -0.094 63.136 63.100 0.216 0.000 0.776 134 P CB 1.066 32.870 31.700 0.174 0.000 0.888 135 L N 4.306 125.633 121.223 0.173 0.000 2.388 135 L HA 0.501 4.841 4.340 0.000 0.000 0.264 135 L C -2.234 174.678 176.870 0.070 0.000 0.998 135 L CA -2.783 52.129 54.840 0.121 0.000 0.817 135 L CB 2.698 44.855 42.059 0.163 0.000 1.338 135 L HN 0.189 nan 8.230 nan 0.000 0.414 136 P HA 0.058 nan 4.420 nan 0.000 0.269 136 P C -0.264 177.024 177.300 -0.020 0.000 1.215 136 P CA -0.191 62.914 63.100 0.010 0.000 0.780 136 P CB 0.973 32.675 31.700 0.002 0.000 0.898 137 V N 0.000 119.895 119.914 -0.032 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 137 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556