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 3fji_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PVLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EEILFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG 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 58.026 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 3.249 121.966 118.700 0.030 0.000 2.411 2 N HA 0.411 5.152 4.740 0.001 0.000 0.259 2 N C -0.419 175.032 175.510 -0.097 0.000 1.103 2 N CA 0.191 53.241 53.050 -0.000 0.000 0.954 2 N CB 1.410 39.914 38.487 0.029 0.000 1.085 2 N HN 0.315 nan 8.380 nan 0.000 0.485 3 L N 3.725 124.875 121.223 -0.123 0.000 2.360 3 L HA 0.541 4.881 4.340 0.001 0.000 0.271 3 L C -1.884 174.942 176.870 -0.074 0.000 1.057 3 L CA -1.797 52.952 54.840 -0.151 0.000 0.803 3 L CB 1.272 43.220 42.059 -0.185 0.000 1.207 3 L HN 0.266 nan 8.230 nan 0.000 0.445 4 P HA 0.287 nan 4.420 nan 0.000 0.288 4 P C -2.646 174.626 177.300 -0.046 0.000 1.267 4 P CA -1.719 61.353 63.100 -0.046 0.000 0.815 4 P CB 0.597 32.271 31.700 -0.043 0.000 0.989 5 P HA 0.390 nan 4.420 nan 0.000 0.276 5 P C -0.206 177.054 177.300 -0.066 0.000 1.264 5 P CA 0.275 63.345 63.100 -0.050 0.000 0.769 5 P CB 0.376 32.057 31.700 -0.031 0.000 0.840 6 G N 2.724 111.454 108.800 -0.116 0.000 2.380 6 G HA2 0.294 4.255 3.960 0.001 0.000 0.305 6 G HA3 0.294 4.255 3.960 0.001 0.000 0.305 6 G C -1.147 173.545 174.900 -0.347 0.000 1.672 6 G CA -0.988 44.020 45.100 -0.153 0.000 0.904 6 G HN 0.696 nan 8.290 nan 0.000 0.686 7 N N -0.898 117.615 118.700 -0.311 0.000 2.458 7 N HA 0.628 5.368 4.740 0.001 0.000 0.271 7 N C -0.562 174.679 175.510 -0.449 0.000 1.210 7 N CA -0.832 51.948 53.050 -0.450 0.000 0.978 7 N CB 0.875 39.243 38.487 -0.198 0.000 1.206 7 N HN 0.426 nan 8.380 nan 0.000 0.536 8 Y N -1.340 118.981 120.300 0.035 0.000 2.764 8 Y HA 0.428 4.978 4.550 0.000 0.000 0.350 8 Y C 0.830 176.753 175.900 0.039 0.000 0.982 8 Y CA -0.709 57.417 58.100 0.043 0.000 1.431 8 Y CB 0.096 38.586 38.460 0.049 0.000 1.326 8 Y HN 0.523 nan 8.280 nan 0.000 0.550 9 K N 0.641 121.099 120.400 0.098 0.000 2.063 9 K HA 0.114 4.434 4.320 0.001 0.000 0.204 9 K C 0.270 176.909 176.600 0.065 0.000 1.039 9 K CA 0.746 57.075 56.287 0.070 0.000 0.957 9 K CB 0.299 32.817 32.500 0.029 0.000 0.764 9 K HN 0.202 nan 8.250 nan 0.000 0.447 10 K N 1.465 121.897 120.400 0.054 0.000 2.166 10 K HA 0.278 4.598 4.320 0.001 0.000 0.245 10 K C -2.519 174.113 176.600 0.053 0.000 0.967 10 K CA -2.186 54.126 56.287 0.042 0.000 0.863 10 K CB 1.154 33.668 32.500 0.024 0.000 1.107 10 K HN -0.051 nan 8.250 nan 0.000 0.436 11 P HA 0.074 nan 4.420 nan 0.000 0.274 11 P C -0.659 176.661 177.300 0.033 0.000 1.260 11 P CA -0.364 62.756 63.100 0.033 0.000 0.793 11 P CB 0.712 32.417 31.700 0.008 0.000 1.048 12 V N -3.411 116.522 119.914 0.033 0.000 3.203 12 V HA 0.559 4.679 4.120 0.001 0.000 0.305 12 V C -0.995 175.121 176.094 0.037 0.000 1.361 12 V CA -1.158 61.168 62.300 0.043 0.000 1.066 12 V CB 1.569 33.442 31.823 0.083 0.000 1.085 12 V HN 0.269 nan 8.190 nan 0.000 0.456 13 L N 1.421 122.689 121.223 0.075 0.000 2.313 13 L HA 0.557 4.897 4.340 0.001 0.000 0.283 13 L C -0.758 176.275 176.870 0.271 0.000 1.013 13 L CA -0.520 54.397 54.840 0.128 0.000 0.816 13 L CB 1.727 43.823 42.059 0.061 0.000 1.236 13 L HN 0.523 nan 8.230 nan 0.000 0.419 14 L N 4.401 125.785 121.223 0.267 0.000 2.315 14 L HA 0.258 4.598 4.340 0.001 0.000 0.278 14 L C -0.621 176.540 176.870 0.485 0.000 1.088 14 L CA -0.478 54.522 54.840 0.268 0.000 0.899 14 L CB 0.210 42.232 42.059 -0.063 0.000 1.277 14 L HN 0.468 nan 8.230 nan 0.000 0.431 15 Y N 3.223 123.763 120.300 0.401 0.000 2.377 15 Y HA 0.151 4.701 4.550 0.001 0.000 0.330 15 Y C 0.047 176.083 175.900 0.226 0.000 1.108 15 Y CA -0.389 57.833 58.100 0.203 0.000 1.308 15 Y CB 1.012 39.538 38.460 0.110 0.000 1.216 15 Y HN 0.520 nan 8.280 nan 0.000 0.518 16 C N 6.580 125.586 119.300 -0.491 0.000 2.273 16 C HA 0.342 4.802 4.460 0.001 0.000 0.328 16 C C 1.691 176.167 174.990 -0.858 0.000 1.275 16 C CA 0.055 58.701 59.018 -0.620 0.000 1.704 16 C CB -0.198 27.282 27.740 -0.434 0.000 2.326 16 C HN 1.153 nan 8.230 nan 0.000 0.517 17 S N 4.316 119.638 115.700 -0.629 0.000 2.427 17 S HA -0.220 4.251 4.470 0.001 0.000 0.231 17 S C 2.025 176.422 174.600 -0.339 0.000 1.045 17 S CA 2.747 60.702 58.200 -0.409 0.000 1.154 17 S CB -0.284 62.675 63.200 -0.401 0.000 1.093 17 S HN 0.983 nan 8.310 nan 0.000 0.422 18 N N 1.337 119.848 118.700 -0.315 0.000 1.997 18 N HA -0.090 4.651 4.740 0.001 0.000 0.198 18 N C 1.971 177.386 175.510 -0.157 0.000 1.063 18 N CA 2.030 54.957 53.050 -0.204 0.000 0.860 18 N CB -1.724 36.651 38.487 -0.187 0.000 1.063 18 N HN 0.485 nan 8.380 nan 0.000 0.424 19 G N -0.867 107.869 108.800 -0.107 0.000 2.448 19 G HA2 0.120 4.081 3.960 0.001 0.000 0.219 19 G HA3 0.120 4.081 3.960 0.001 0.000 0.219 19 G C 1.058 175.794 174.900 -0.274 0.000 1.127 19 G CA 1.177 46.303 45.100 0.044 0.000 0.766 19 G HN 0.980 nan 8.290 nan 0.000 0.552 20 G N -0.885 107.666 108.800 -0.414 0.000 2.160 20 G HA2 -0.229 3.731 3.960 0.001 0.000 0.244 20 G HA3 -0.229 3.731 3.960 0.001 0.000 0.244 20 G C 0.020 174.541 174.900 -0.632 0.000 1.022 20 G CA 0.426 45.200 45.100 -0.544 0.000 0.741 20 G HN 0.795 nan 8.290 nan 0.000 0.508 21 H N -1.381 117.422 119.070 -0.445 0.000 2.544 21 H HA 0.713 5.270 4.556 0.001 0.000 0.342 21 H C -0.153 174.978 175.328 -0.330 0.000 1.185 21 H CA -0.522 55.355 56.048 -0.284 0.000 1.264 21 H CB 0.773 30.474 29.762 -0.102 0.000 1.607 21 H HN 0.110 nan 8.280 nan 0.000 0.550 22 F N 0.998 121.092 119.950 0.241 0.000 2.420 22 F HA 0.189 4.716 4.527 0.001 0.000 0.342 22 F C -0.098 175.792 175.800 0.150 0.000 1.113 22 F CA -0.959 57.166 58.000 0.209 0.000 1.059 22 F CB 0.800 39.908 39.000 0.179 0.000 1.128 22 F HN 0.261 nan 8.300 nan 0.000 0.475 23 L N 4.643 126.030 121.223 0.273 0.000 2.540 23 L HA 0.178 4.518 4.340 0.001 0.000 0.276 23 L C 0.006 176.932 176.870 0.093 0.000 1.212 23 L CA 0.557 55.456 54.840 0.098 0.000 0.893 23 L CB -0.033 41.957 42.059 -0.115 0.000 1.138 23 L HN 0.689 nan 8.230 nan 0.000 0.491 24 R N 5.290 125.831 120.500 0.069 0.000 2.575 24 R HA 0.569 4.909 4.340 0.001 0.000 0.293 24 R C -1.354 174.962 176.300 0.028 0.000 0.983 24 R CA -0.668 55.477 56.100 0.075 0.000 0.887 24 R CB 1.066 31.436 30.300 0.117 0.000 1.184 24 R HN 0.723 nan 8.270 nan 0.000 0.445 25 I N 6.574 127.159 120.570 0.026 0.000 2.388 25 I HA 0.212 4.382 4.170 0.001 0.000 0.281 25 I C 0.012 176.085 176.117 -0.072 0.000 1.046 25 I CA -0.551 60.739 61.300 -0.016 0.000 1.187 25 I CB 1.094 39.080 38.000 -0.024 0.000 1.351 25 I HN 0.444 nan 8.210 nan 0.000 0.472 26 L N 7.323 128.477 121.223 -0.116 0.000 2.467 26 L HA 0.124 4.465 4.340 0.001 0.000 0.270 26 L C -1.229 175.481 176.870 -0.266 0.000 1.205 26 L CA -1.225 53.450 54.840 -0.275 0.000 0.828 26 L CB 0.268 42.234 42.059 -0.155 0.000 1.101 26 L HN 0.293 nan 8.230 nan 0.000 0.479 27 P HA -0.150 nan 4.420 nan 0.000 0.225 27 P C 0.565 177.810 177.300 -0.093 0.000 1.148 27 P CA 0.981 63.964 63.100 -0.195 0.000 0.779 27 P CB 0.015 31.607 31.700 -0.180 0.000 0.780 28 D N -1.594 118.754 120.400 -0.086 0.000 2.319 28 D HA 0.044 4.684 4.640 0.001 0.000 0.230 28 D C 1.308 177.600 176.300 -0.013 0.000 1.094 28 D CA 0.521 54.496 54.000 -0.041 0.000 0.856 28 D CB -0.767 40.009 40.800 -0.039 0.000 0.915 28 D HN 0.188 nan 8.370 nan 0.000 0.517 29 G N -0.219 108.579 108.800 -0.002 0.000 2.179 29 G HA2 -0.265 3.696 3.960 0.001 0.000 0.260 29 G HA3 -0.265 3.696 3.960 0.001 0.000 0.260 29 G C 0.453 175.403 174.900 0.084 0.000 0.977 29 G CA 0.453 45.591 45.100 0.064 0.000 0.641 29 G HN 0.500 nan 8.290 nan 0.000 0.533 30 T N -0.076 114.494 114.554 0.026 0.000 2.899 30 T HA 0.593 4.943 4.350 0.001 0.000 0.284 30 T C -0.006 174.705 174.700 0.018 0.000 1.004 30 T CA 0.217 62.332 62.100 0.025 0.000 1.043 30 T CB 1.949 70.814 68.868 -0.005 0.000 1.013 30 T HN 0.599 nan 8.240 nan 0.000 0.518 31 V N 3.745 123.673 119.914 0.022 0.000 2.733 31 V HA 0.534 4.654 4.120 0.001 0.000 0.306 31 V C -0.642 175.451 176.094 -0.002 0.000 1.084 31 V CA -0.769 61.535 62.300 0.007 0.000 0.905 31 V CB 2.060 33.888 31.823 0.009 0.000 1.010 31 V HN 1.085 nan 8.190 nan 0.000 0.424 32 D N 2.901 123.299 120.400 -0.004 0.000 3.455 32 D HA 0.624 5.265 4.640 0.001 0.000 0.320 32 D C -0.264 176.034 176.300 -0.003 0.000 1.401 32 D CA -0.141 53.848 54.000 -0.017 0.000 0.982 32 D CB 1.703 42.490 40.800 -0.022 0.000 1.397 32 D HN 0.793 nan 8.370 nan 0.000 0.607 33 G N -1.467 107.312 108.800 -0.035 0.000 2.620 33 G HA2 0.528 4.488 3.960 0.001 0.000 0.301 33 G HA3 0.528 4.488 3.960 0.001 0.000 0.301 33 G C -1.517 173.454 174.900 0.119 0.000 1.347 33 G CA -0.420 44.690 45.100 0.016 0.000 0.971 33 G HN 0.519 nan 8.290 nan 0.000 0.488 34 T N -0.394 114.349 114.554 0.314 0.000 2.916 34 T HA 0.425 4.776 4.350 0.001 0.000 0.305 34 T C 0.623 175.547 174.700 0.373 0.000 1.119 34 T CA -0.653 61.662 62.100 0.358 0.000 1.008 34 T CB 1.553 70.567 68.868 0.244 0.000 1.129 34 T HN 0.416 nan 8.240 nan 0.000 0.480 35 R N 1.367 122.012 120.500 0.242 0.000 2.317 35 R HA 0.131 4.472 4.340 0.001 0.000 0.208 35 R C -0.237 176.236 176.300 0.289 0.000 0.914 35 R CA -0.064 56.125 56.100 0.148 0.000 1.060 35 R CB 0.121 30.401 30.300 -0.033 0.000 1.015 35 R HN 0.514 nan 8.270 nan 0.000 0.498 36 D N 1.239 121.795 120.400 0.260 0.000 2.374 36 D HA -0.004 4.637 4.640 0.001 0.000 0.240 36 D C 0.812 177.205 176.300 0.155 0.000 1.229 36 D CA -0.047 54.063 54.000 0.182 0.000 0.895 36 D CB 0.620 41.490 40.800 0.117 0.000 1.046 36 D HN -0.110 nan 8.370 nan 0.000 0.498 37 R N 2.549 123.122 120.500 0.120 0.000 2.357 37 R HA -0.067 4.273 4.340 0.001 0.000 0.202 37 R C 1.433 177.645 176.300 -0.147 0.000 1.047 37 R CA 0.600 56.602 56.100 -0.164 0.000 1.034 37 R CB 0.085 30.309 30.300 -0.127 0.000 0.875 37 R HN 0.365 nan 8.270 nan 0.000 0.473 38 S N -0.320 115.349 115.700 -0.052 0.000 2.439 38 S HA -0.062 4.408 4.470 0.001 0.000 0.224 38 S C 0.537 175.099 174.600 -0.064 0.000 1.029 38 S CA -0.153 58.016 58.200 -0.053 0.000 0.946 38 S CB -0.080 63.109 63.200 -0.018 0.000 0.797 38 S HN 0.375 nan 8.310 nan 0.000 0.504 39 D N 1.373 121.750 120.400 -0.038 0.000 2.629 39 D HA -0.068 4.573 4.640 0.001 0.000 0.228 39 D C 0.373 176.606 176.300 -0.112 0.000 1.127 39 D CA 0.460 54.440 54.000 -0.034 0.000 0.855 39 D CB 0.646 41.471 40.800 0.041 0.000 1.180 39 D HN 0.346 nan 8.370 nan 0.000 0.484 40 Q N 2.195 121.868 119.800 -0.211 0.000 2.360 40 Q HA -0.035 4.305 4.340 0.001 0.000 0.202 40 Q C 0.233 175.946 176.000 -0.478 0.000 0.915 40 Q CA 0.490 56.088 55.803 -0.342 0.000 0.943 40 Q CB 0.092 28.594 28.738 -0.394 0.000 1.064 40 Q HN 0.564 nan 8.270 nan 0.000 0.511 41 H N -0.398 118.660 119.070 -0.021 0.000 2.486 41 H HA 0.209 4.765 4.556 0.001 0.000 0.284 41 H C 1.366 176.684 175.328 -0.016 0.000 1.103 41 H CA -0.073 55.963 56.048 -0.019 0.000 1.089 41 H CB 0.284 30.041 29.762 -0.007 0.000 1.603 41 H HN 0.171 nan 8.280 nan 0.000 0.557 42 I N -2.649 117.935 120.570 0.023 0.000 4.082 42 I HA 0.248 4.418 4.170 0.001 0.000 0.337 42 I C -0.335 175.763 176.117 -0.031 0.000 1.352 42 I CA -0.315 60.995 61.300 0.017 0.000 1.097 42 I CB 0.473 38.472 38.000 -0.001 0.000 1.048 42 I HN -0.118 nan 8.210 nan 0.000 0.393 43 Q N 3.060 122.829 119.800 -0.051 0.000 2.389 43 Q HA 0.578 4.919 4.340 0.001 0.000 0.244 43 Q C -1.010 174.970 176.000 -0.034 0.000 1.056 43 Q CA 0.392 56.163 55.803 -0.053 0.000 0.908 43 Q CB 1.264 29.962 28.738 -0.067 0.000 1.273 43 Q HN 0.469 nan 8.270 nan 0.000 0.471 44 L N 1.731 122.938 121.223 -0.026 0.000 2.334 44 L HA 0.534 4.874 4.340 0.001 0.000 0.276 44 L C -0.213 176.652 176.870 -0.008 0.000 1.014 44 L CA -1.217 53.604 54.840 -0.031 0.000 0.815 44 L CB 1.519 43.541 42.059 -0.060 0.000 1.268 44 L HN 0.353 nan 8.230 nan 0.000 0.428 45 Q N 2.542 122.341 119.800 -0.002 0.000 2.325 45 Q HA 0.563 4.903 4.340 0.001 0.000 0.262 45 Q C -1.380 174.653 176.000 0.056 0.000 0.968 45 Q CA -0.331 55.492 55.803 0.033 0.000 0.877 45 Q CB 1.493 30.247 28.738 0.027 0.000 1.253 45 Q HN 0.427 nan 8.270 nan 0.000 0.448 46 L N 2.247 123.519 121.223 0.082 0.000 2.375 46 L HA 0.774 5.114 4.340 0.001 0.000 0.268 46 L C -0.319 176.549 176.870 -0.003 0.000 1.058 46 L CA 0.036 54.902 54.840 0.042 0.000 0.803 46 L CB 1.891 43.995 42.059 0.075 0.000 1.212 46 L HN 0.883 nan 8.230 nan 0.000 0.451 47 S N 0.198 115.780 115.700 -0.197 0.000 2.537 47 S HA 0.892 5.362 4.470 0.001 0.000 0.270 47 S C -1.061 173.208 174.600 -0.552 0.000 1.142 47 S CA -0.729 57.328 58.200 -0.239 0.000 0.870 47 S CB 1.461 64.712 63.200 0.084 0.000 1.112 47 S HN 0.803 nan 8.310 nan 0.000 0.466 48 A N 1.076 123.596 122.820 -0.500 0.000 2.290 48 A HA 0.710 5.031 4.320 0.001 0.000 0.310 48 A C 0.799 178.207 177.584 -0.293 0.000 1.202 48 A CA -0.379 51.410 52.037 -0.414 0.000 0.837 48 A CB 0.887 19.835 19.000 -0.086 0.000 1.139 48 A HN 0.983 nan 8.150 nan 0.000 0.509 49 E N 2.071 122.014 120.200 -0.429 0.000 2.034 49 E HA 0.112 4.462 4.350 0.001 0.000 0.192 49 E C 0.350 176.881 176.600 -0.114 0.000 0.963 49 E CA 1.529 57.738 56.400 -0.318 0.000 0.831 49 E CB 0.053 29.484 29.700 -0.448 0.000 0.801 49 E HN 0.536 nan 8.360 nan 0.000 0.463 50 S N -0.229 115.416 115.700 -0.092 0.000 2.607 50 S HA 0.480 4.951 4.470 0.001 0.000 0.303 50 S C -0.905 173.717 174.600 0.036 0.000 1.086 50 S CA -0.738 57.461 58.200 -0.003 0.000 0.995 50 S CB 1.926 65.135 63.200 0.015 0.000 1.084 50 S HN 0.189 nan 8.310 nan 0.000 0.507 51 V N 2.353 122.328 119.914 0.101 0.000 2.678 51 V HA 0.231 4.351 4.120 0.001 0.000 0.304 51 V C 1.586 177.780 176.094 0.167 0.000 1.086 51 V CA 1.661 64.056 62.300 0.158 0.000 1.246 51 V CB -0.756 31.208 31.823 0.234 0.000 0.861 51 V HN 1.337 nan 8.190 nan 0.000 0.491 52 G N 3.579 112.408 108.800 0.049 0.000 2.268 52 G HA2 -0.205 3.755 3.960 0.001 0.000 0.240 52 G HA3 -0.205 3.755 3.960 0.001 0.000 0.240 52 G C 0.051 174.935 174.900 -0.027 0.000 1.010 52 G CA 0.223 45.280 45.100 -0.071 0.000 0.618 52 G HN 0.680 nan 8.290 nan 0.000 0.516 53 E N 0.064 120.245 120.200 -0.032 0.000 2.214 53 E HA 0.626 4.977 4.350 0.001 0.000 0.274 53 E C 0.123 176.591 176.600 -0.220 0.000 0.977 53 E CA -0.242 56.104 56.400 -0.091 0.000 0.827 53 E CB 2.625 32.253 29.700 -0.121 0.000 1.130 53 E HN 0.951 nan 8.360 nan 0.000 0.394 54 V N -0.886 118.901 119.914 -0.212 0.000 3.188 54 V HA 0.507 4.628 4.120 0.001 0.000 0.305 54 V C -1.804 174.159 176.094 -0.218 0.000 1.232 54 V CA -0.998 61.104 62.300 -0.330 0.000 1.043 54 V CB 1.340 33.058 31.823 -0.175 0.000 1.068 54 V HN 0.525 nan 8.190 nan 0.000 0.439 55 Y N 1.661 121.947 120.300 -0.024 0.000 2.328 55 Y HA 0.799 5.350 4.550 0.001 0.000 0.336 55 Y C -0.261 175.685 175.900 0.077 0.000 0.960 55 Y CA -1.587 56.541 58.100 0.048 0.000 1.134 55 Y CB 1.665 40.139 38.460 0.024 0.000 1.166 55 Y HN 0.556 nan 8.280 nan 0.000 0.464 56 I N 4.066 124.792 120.570 0.259 0.000 2.321 56 I HA 0.364 4.535 4.170 0.001 0.000 0.291 56 I C -0.282 175.917 176.117 0.138 0.000 0.998 56 I CA -0.579 60.761 61.300 0.066 0.000 1.227 56 I CB 1.247 39.132 38.000 -0.192 0.000 1.368 56 I HN 0.441 nan 8.210 nan 0.000 0.466 57 K N 4.385 124.819 120.400 0.056 0.000 2.427 57 K HA 0.549 4.870 4.320 0.001 0.000 0.252 57 K C -0.589 175.956 176.600 -0.092 0.000 0.931 57 K CA -0.537 55.709 56.287 -0.067 0.000 0.793 57 K CB 1.697 34.081 32.500 -0.193 0.000 1.211 57 K HN 0.496 nan 8.250 nan 0.000 0.426 58 S N 2.248 117.882 115.700 -0.110 0.000 2.488 58 S HA 0.012 4.483 4.470 0.001 0.000 0.278 58 S C 1.059 175.616 174.600 -0.072 0.000 1.259 58 S CA 0.106 58.269 58.200 -0.062 0.000 1.061 58 S CB 0.430 63.614 63.200 -0.026 0.000 0.910 58 S HN 0.741 nan 8.310 nan 0.000 0.491 59 T N 2.192 116.717 114.554 -0.050 0.000 2.951 59 T HA -0.058 4.293 4.350 0.001 0.000 0.268 59 T C 1.467 176.141 174.700 -0.043 0.000 1.073 59 T CA 1.108 63.178 62.100 -0.050 0.000 1.134 59 T CB -0.314 68.530 68.868 -0.039 0.000 0.884 59 T HN 0.654 nan 8.240 nan 0.000 0.479 60 E N 2.161 122.345 120.200 -0.027 0.000 2.072 60 E HA -0.086 4.265 4.350 0.001 0.000 0.190 60 E C 2.212 178.827 176.600 0.025 0.000 0.982 60 E CA 1.815 58.208 56.400 -0.012 0.000 0.803 60 E CB -0.452 29.227 29.700 -0.034 0.000 0.755 60 E HN 0.722 nan 8.360 nan 0.000 0.453 61 T N -4.545 110.028 114.554 0.032 0.000 2.985 61 T HA 0.328 4.678 4.350 0.001 0.000 0.254 61 T C 1.505 176.172 174.700 -0.056 0.000 1.021 61 T CA 0.573 62.679 62.100 0.009 0.000 0.957 61 T CB 0.362 69.243 68.868 0.022 0.000 1.047 61 T HN 0.329 nan 8.240 nan 0.000 0.511 62 G N 1.395 110.133 108.800 -0.103 0.000 2.189 62 G HA2 -0.281 3.680 3.960 0.001 0.000 0.267 62 G HA3 -0.281 3.680 3.960 0.001 0.000 0.267 62 G C -0.056 174.659 174.900 -0.309 0.000 0.975 62 G CA 0.412 45.395 45.100 -0.196 0.000 0.644 62 G HN 0.716 nan 8.290 nan 0.000 0.537 63 Q N -1.011 118.665 119.800 -0.206 0.000 2.417 63 Q HA 0.549 4.889 4.340 0.001 0.000 0.241 63 Q C -0.321 175.515 176.000 -0.274 0.000 1.008 63 Q CA -0.075 55.622 55.803 -0.177 0.000 0.901 63 Q CB 0.593 29.293 28.738 -0.063 0.000 1.259 63 Q HN 0.474 nan 8.270 nan 0.000 0.489 64 Y N 0.381 120.653 120.300 -0.047 0.000 2.387 64 Y HA 0.306 4.857 4.550 0.001 0.000 0.336 64 Y C -0.222 175.625 175.900 -0.089 0.000 1.067 64 Y CA -1.059 57.005 58.100 -0.059 0.000 1.114 64 Y CB 1.199 39.613 38.460 -0.078 0.000 1.208 64 Y HN 0.484 nan 8.280 nan 0.000 0.458 65 L N 2.969 124.274 121.223 0.138 0.000 2.439 65 L HA 0.670 5.011 4.340 0.001 0.000 0.269 65 L C -0.400 176.529 176.870 0.099 0.000 1.179 65 L CA 0.286 55.148 54.840 0.036 0.000 0.828 65 L CB 0.307 42.343 42.059 -0.037 0.000 1.106 65 L HN 0.733 nan 8.230 nan 0.000 0.467 66 A N 5.713 128.452 122.820 -0.135 0.000 2.612 66 A HA 0.661 4.981 4.320 0.001 0.000 0.293 66 A C -1.364 176.113 177.584 -0.178 0.000 1.075 66 A CA -0.627 51.258 52.037 -0.255 0.000 0.680 66 A CB 1.257 19.848 19.000 -0.682 0.000 1.279 66 A HN 0.743 nan 8.150 nan 0.000 0.411 67 M N 2.417 122.067 119.600 0.084 0.000 2.142 67 M HA 0.419 4.899 4.480 0.001 0.000 0.299 67 M C -0.994 175.539 176.300 0.387 0.000 0.960 67 M CA -0.572 54.894 55.300 0.276 0.000 0.920 67 M CB 1.041 33.837 32.600 0.328 0.000 1.541 67 M HN 0.930 nan 8.290 nan 0.000 0.429 68 D N 2.061 122.730 120.400 0.448 0.000 2.356 68 D HA 0.093 4.734 4.640 0.001 0.000 0.258 68 D C 1.031 177.474 176.300 0.240 0.000 1.279 68 D CA 0.042 54.235 54.000 0.322 0.000 1.016 68 D CB 0.149 41.019 40.800 0.117 0.000 1.107 68 D HN 0.660 nan 8.370 nan 0.000 0.544 69 T N -4.423 110.246 114.554 0.192 0.000 3.215 69 T HA -0.005 4.345 4.350 0.001 0.000 0.254 69 T C 0.445 175.200 174.700 0.091 0.000 1.149 69 T CA 0.208 62.416 62.100 0.180 0.000 1.042 69 T CB -0.238 68.742 68.868 0.186 0.000 0.966 69 T HN 0.300 nan 8.240 nan 0.000 0.534 70 D N 0.628 121.017 120.400 -0.018 0.000 2.398 70 D HA 0.236 4.877 4.640 0.001 0.000 0.210 70 D C 1.564 177.610 176.300 -0.423 0.000 1.094 70 D CA 0.619 54.545 54.000 -0.124 0.000 0.839 70 D CB 0.551 41.302 40.800 -0.081 0.000 0.963 70 D HN 0.580 nan 8.370 nan 0.000 0.506 71 G N 1.397 109.864 108.800 -0.554 0.000 2.141 71 G HA2 -0.255 3.706 3.960 0.001 0.000 0.242 71 G HA3 -0.255 3.706 3.960 0.001 0.000 0.242 71 G C 0.192 174.875 174.900 -0.361 0.000 0.982 71 G CA -0.124 44.448 45.100 -0.880 0.000 0.662 71 G HN 0.271 nan 8.290 nan 0.000 0.527 72 L N 0.581 121.718 121.223 -0.143 0.000 2.309 72 L HA 0.643 4.984 4.340 0.001 0.000 0.282 72 L C 1.010 177.962 176.870 0.138 0.000 1.036 72 L CA -1.048 53.779 54.840 -0.020 0.000 0.806 72 L CB 1.374 43.422 42.059 -0.018 0.000 1.220 72 L HN 0.059 nan 8.230 nan 0.000 0.429 73 L N 3.268 124.563 121.223 0.119 0.000 2.439 73 L HA 0.448 4.788 4.340 0.001 0.000 0.261 73 L C -0.764 176.248 176.870 0.237 0.000 1.153 73 L CA -0.314 54.611 54.840 0.142 0.000 0.808 73 L CB 0.793 42.876 42.059 0.041 0.000 1.126 73 L HN 0.534 nan 8.230 nan 0.000 0.460 74 Y N -1.111 119.220 120.300 0.051 0.000 2.732 74 Y HA 0.579 5.129 4.550 0.001 0.000 0.342 74 Y C -0.478 175.452 175.900 0.050 0.000 1.203 74 Y CA -1.537 56.582 58.100 0.032 0.000 1.092 74 Y CB 0.893 39.369 38.460 0.026 0.000 1.345 74 Y HN 0.463 nan 8.280 nan 0.000 0.458 75 G N 1.605 110.473 108.800 0.114 0.000 2.404 75 G HA2 0.436 4.396 3.960 0.001 0.000 0.316 75 G HA3 0.436 4.396 3.960 0.001 0.000 0.316 75 G C -0.723 174.266 174.900 0.149 0.000 1.074 75 G CA -0.322 44.797 45.100 0.031 0.000 0.989 75 G HN 0.696 nan 8.290 nan 0.000 0.430 76 S N 1.288 117.019 115.700 0.052 0.000 2.592 76 S HA 0.179 4.650 4.470 0.001 0.000 0.271 76 S C 1.260 175.959 174.600 0.165 0.000 1.326 76 S CA -0.563 57.764 58.200 0.212 0.000 1.024 76 S CB 1.184 64.467 63.200 0.139 0.000 0.921 76 S HN 0.583 nan 8.310 nan 0.000 0.527 77 Q N 1.236 121.130 119.800 0.157 0.000 2.089 77 Q HA 0.072 4.412 4.340 0.001 0.000 0.195 77 Q C 1.094 177.169 176.000 0.124 0.000 0.963 77 Q CA 1.016 56.881 55.803 0.103 0.000 0.834 77 Q CB -0.578 28.205 28.738 0.075 0.000 0.906 77 Q HN 0.868 nan 8.270 nan 0.000 0.452 78 T N -0.507 114.121 114.554 0.123 0.000 2.940 78 T HA 0.492 4.843 4.350 0.001 0.000 0.288 78 T C -2.724 172.011 174.700 0.057 0.000 1.033 78 T CA -2.298 59.862 62.100 0.099 0.000 1.033 78 T CB 2.368 71.264 68.868 0.047 0.000 1.079 78 T HN -0.139 nan 8.240 nan 0.000 0.496 79 P HA 0.254 nan 4.420 nan 0.000 0.276 79 P C -1.095 176.085 177.300 -0.199 0.000 1.264 79 P CA -0.196 62.716 63.100 -0.314 0.000 0.769 79 P CB 0.267 31.701 31.700 -0.444 0.000 0.840 80 N N 1.813 120.405 118.700 -0.179 0.000 3.379 80 N HA 0.164 4.904 4.740 0.001 0.000 0.350 80 N C 0.926 176.367 175.510 -0.115 0.000 1.553 80 N CA -0.825 52.164 53.050 -0.102 0.000 0.712 80 N CB 0.221 38.692 38.487 -0.027 0.000 1.880 80 N HN 0.297 nan 8.380 nan 0.000 0.648 81 E N -0.823 119.330 120.200 -0.077 0.000 2.285 81 E HA -0.076 4.274 4.350 0.001 0.000 0.194 81 E C 0.187 176.711 176.600 -0.126 0.000 0.997 81 E CA 0.893 57.237 56.400 -0.093 0.000 0.845 81 E CB -0.346 29.305 29.700 -0.081 0.000 0.782 81 E HN 0.659 nan 8.360 nan 0.000 0.491 82 E N 0.630 120.778 120.200 -0.087 0.000 2.494 82 E HA 0.069 4.419 4.350 0.001 0.000 0.193 82 E C 1.430 177.887 176.600 -0.240 0.000 1.074 82 E CA 0.127 56.470 56.400 -0.096 0.000 0.867 82 E CB 0.096 29.846 29.700 0.084 0.000 0.924 82 E HN 0.488 nan 8.360 nan 0.000 0.502 83 I N 0.356 120.778 120.570 -0.247 0.000 3.854 83 I HA 0.028 4.198 4.170 0.001 0.000 0.312 83 I C 0.716 176.697 176.117 -0.227 0.000 1.273 83 I CA 0.037 61.202 61.300 -0.226 0.000 1.298 83 I CB 0.437 38.281 38.000 -0.261 0.000 1.071 83 I HN 0.035 nan 8.210 nan 0.000 0.428 84 L N 1.836 122.893 121.223 -0.277 0.000 2.319 84 L HA 0.257 4.598 4.340 0.001 0.000 0.280 84 L C -1.003 175.600 176.870 -0.446 0.000 1.099 84 L CA 0.080 54.804 54.840 -0.192 0.000 0.828 84 L CB 0.475 42.474 42.059 -0.101 0.000 1.150 84 L HN -0.061 nan 8.230 nan 0.000 0.442 85 F N 3.268 123.231 119.950 0.022 0.000 2.532 85 F HA 0.442 4.970 4.527 0.000 0.000 0.321 85 F C -0.127 175.707 175.800 0.058 0.000 1.089 85 F CA -0.734 57.309 58.000 0.071 0.000 0.926 85 F CB 1.571 40.661 39.000 0.151 0.000 1.168 85 F HN 0.141 nan 8.300 nan 0.000 0.459 86 L N 2.483 123.847 121.223 0.234 0.000 2.312 86 L HA 0.269 4.609 4.340 0.001 0.000 0.287 86 L C 0.185 177.097 176.870 0.070 0.000 1.091 86 L CA -0.189 54.716 54.840 0.108 0.000 0.846 86 L CB 0.392 42.489 42.059 0.064 0.000 1.219 86 L HN 0.645 nan 8.230 nan 0.000 0.439 87 E N 5.087 125.295 120.200 0.013 0.000 2.257 87 E HA 0.231 4.581 4.350 0.001 0.000 0.278 87 E C -0.702 175.782 176.600 -0.193 0.000 1.049 87 E CA -0.534 55.746 56.400 -0.200 0.000 0.876 87 E CB 0.593 30.251 29.700 -0.071 0.000 1.035 87 E HN 0.413 nan 8.360 nan 0.000 0.419 88 R N 3.500 123.875 120.500 -0.207 0.000 2.725 88 R HA 0.332 4.672 4.340 0.001 0.000 0.277 88 R C -0.836 175.430 176.300 -0.057 0.000 0.987 88 R CA -1.160 54.878 56.100 -0.104 0.000 0.901 88 R CB 1.201 31.505 30.300 0.006 0.000 1.207 88 R HN 0.545 nan 8.270 nan 0.000 0.463 89 L N 1.493 122.697 121.223 -0.031 0.000 2.426 89 L HA 0.270 4.611 4.340 0.001 0.000 0.271 89 L C -0.226 176.689 176.870 0.076 0.000 1.169 89 L CA 0.469 55.316 54.840 0.011 0.000 0.836 89 L CB 0.511 42.572 42.059 0.003 0.000 1.112 89 L HN 0.587 nan 8.230 nan 0.000 0.465 90 E N 2.661 122.931 120.200 0.118 0.000 2.292 90 E HA 0.309 4.660 4.350 0.001 0.000 0.272 90 E C -0.736 175.987 176.600 0.204 0.000 0.881 90 E CA -0.318 56.178 56.400 0.160 0.000 0.754 90 E CB 1.157 30.960 29.700 0.172 0.000 1.201 90 E HN 0.597 nan 8.360 nan 0.000 0.425 91 E N 2.771 123.065 120.200 0.158 0.000 2.440 91 E HA -0.335 4.016 4.350 0.001 0.000 0.246 91 E C -0.615 176.072 176.600 0.144 0.000 1.165 91 E CA 0.815 57.313 56.400 0.164 0.000 0.726 91 E CB -1.462 28.399 29.700 0.268 0.000 1.271 91 E HN 0.792 nan 8.360 nan 0.000 0.397 92 N N -2.152 116.610 118.700 0.103 0.000 2.678 92 N HA -0.291 4.449 4.740 0.001 0.000 0.250 92 N C 0.382 175.958 175.510 0.111 0.000 1.136 92 N CA 1.774 54.870 53.050 0.078 0.000 0.757 92 N CB -0.756 37.760 38.487 0.048 0.000 1.135 92 N HN 0.651 nan 8.380 nan 0.000 0.565 93 H N -2.621 116.427 119.070 -0.037 0.000 2.192 93 H HA 0.256 4.812 4.556 0.000 0.000 0.176 93 H C -0.266 174.973 175.328 -0.148 0.000 0.901 93 H CA 0.158 56.107 56.048 -0.165 0.000 0.923 93 H CB 0.259 29.796 29.762 -0.375 0.000 1.057 93 H HN 0.158 nan 8.280 nan 0.000 0.394 94 Y N 0.974 121.231 120.300 -0.071 0.000 2.295 94 Y HA 0.329 4.880 4.550 0.000 0.000 0.331 94 Y C 0.126 175.990 175.900 -0.061 0.000 1.311 94 Y CA -0.492 57.539 58.100 -0.115 0.000 1.430 94 Y CB 0.397 38.842 38.460 -0.024 0.000 1.339 94 Y HN 0.174 nan 8.280 nan 0.000 0.552 95 N N 0.040 118.852 118.700 0.185 0.000 2.424 95 N HA 0.365 5.106 4.740 0.001 0.000 0.271 95 N C -0.872 174.673 175.510 0.059 0.000 0.985 95 N CA -0.586 52.495 53.050 0.052 0.000 0.921 95 N CB 1.313 39.858 38.487 0.097 0.000 1.149 95 N HN 0.631 nan 8.380 nan 0.000 0.492 96 T N -1.152 113.334 114.554 -0.114 0.000 2.942 96 T HA 0.664 5.015 4.350 0.001 0.000 0.289 96 T C -1.085 173.418 174.700 -0.329 0.000 1.044 96 T CA -0.602 61.518 62.100 0.034 0.000 1.023 96 T CB 0.983 69.976 68.868 0.209 0.000 1.123 96 T HN 0.282 nan 8.240 nan 0.000 0.512 97 Y N -0.260 120.194 120.300 0.257 0.000 2.361 97 Y HA 0.586 5.137 4.550 0.001 0.000 0.328 97 Y C -0.350 175.671 175.900 0.201 0.000 1.044 97 Y CA -1.141 57.047 58.100 0.146 0.000 1.085 97 Y CB 1.612 40.006 38.460 -0.109 0.000 1.194 97 Y HN 0.599 nan 8.280 nan 0.000 0.438 98 I N 2.117 122.850 120.570 0.272 0.000 2.493 98 I HA 0.309 4.479 4.170 0.001 0.000 0.298 98 I C 0.178 176.464 176.117 0.281 0.000 0.998 98 I CA -0.946 60.407 61.300 0.088 0.000 1.137 98 I CB 2.002 39.890 38.000 -0.187 0.000 1.310 98 I HN 0.581 nan 8.210 nan 0.000 0.445 99 S N 5.462 121.318 115.700 0.260 0.000 2.516 99 S HA 0.029 4.500 4.470 0.001 0.000 0.282 99 S C 1.042 175.627 174.600 -0.024 0.000 1.286 99 S CA -0.092 58.177 58.200 0.115 0.000 1.066 99 S CB 0.659 64.038 63.200 0.299 0.000 0.884 99 S HN 0.774 nan 8.310 nan 0.000 0.491 100 K N 4.215 124.529 120.400 -0.144 0.000 2.001 100 K HA -0.096 4.225 4.320 0.001 0.000 0.208 100 K C 2.133 178.636 176.600 -0.163 0.000 1.048 100 K CA 1.357 57.571 56.287 -0.122 0.000 0.932 100 K CB -0.327 32.093 32.500 -0.134 0.000 0.715 100 K HN 0.766 nan 8.250 nan 0.000 0.437 101 K N -0.250 120.004 120.400 -0.244 0.000 2.113 101 K HA -0.176 4.144 4.320 0.001 0.000 0.208 101 K C 0.765 177.056 176.600 -0.515 0.000 1.047 101 K CA 1.492 57.548 56.287 -0.385 0.000 0.928 101 K CB -0.024 32.179 32.500 -0.494 0.000 0.716 101 K HN 0.378 nan 8.250 nan 0.000 0.446 102 H N -1.016 117.990 119.070 -0.106 0.000 2.469 102 H HA 0.247 4.803 4.556 0.000 0.000 0.286 102 H C 1.181 176.352 175.328 -0.261 0.000 1.106 102 H CA 0.379 56.284 56.048 -0.239 0.000 1.055 102 H CB 0.744 30.362 29.762 -0.240 0.000 1.618 102 H HN 0.276 nan 8.280 nan 0.000 0.559 103 A N 1.784 124.535 122.820 -0.115 0.000 1.892 103 A HA -0.222 4.098 4.320 0.001 0.000 0.218 103 A C 2.298 179.798 177.584 -0.140 0.000 1.188 103 A CA 1.861 53.829 52.037 -0.114 0.000 0.631 103 A CB -0.135 18.818 19.000 -0.078 0.000 0.822 103 A HN 0.419 nan 8.150 nan 0.000 0.447 104 E N 0.807 120.925 120.200 -0.137 0.000 2.455 104 E HA -0.184 4.166 4.350 0.001 0.000 0.202 104 E C 0.995 177.494 176.600 -0.170 0.000 1.045 104 E CA 1.479 57.807 56.400 -0.119 0.000 0.872 104 E CB -0.374 29.264 29.700 -0.102 0.000 0.792 104 E HN 0.694 nan 8.360 nan 0.000 0.542 105 K N 0.253 120.466 120.400 -0.313 0.000 2.358 105 K HA 0.111 4.432 4.320 0.001 0.000 0.200 105 K C -0.350 176.082 176.600 -0.280 0.000 1.030 105 K CA -0.058 55.965 56.287 -0.440 0.000 1.097 105 K CB 0.137 32.030 32.500 -1.012 0.000 0.862 105 K HN -0.049 nan 8.250 nan 0.000 0.534 106 N N 0.871 119.469 118.700 -0.171 0.000 2.708 106 N HA -0.159 4.582 4.740 0.001 0.000 0.255 106 N C -1.788 173.816 175.510 0.157 0.000 1.046 106 N CA 0.646 53.639 53.050 -0.095 0.000 0.715 106 N CB -0.826 37.741 38.487 0.134 0.000 0.895 106 N HN 0.261 nan 8.380 nan 0.000 0.545 107 W N 1.314 122.506 121.300 -0.180 0.000 2.282 107 W HA 0.454 5.114 4.660 0.001 0.000 0.322 107 W C 0.154 176.625 176.519 -0.080 0.000 1.011 107 W CA -0.837 56.497 57.345 -0.018 0.000 1.392 107 W CB -0.496 28.985 29.460 0.035 0.000 1.215 107 W HN 0.009 nan 8.180 nan 0.000 0.394 108 F N 0.978 121.061 119.950 0.222 0.000 2.375 108 F HA 0.522 5.049 4.527 0.000 0.000 0.317 108 F C 0.665 176.569 175.800 0.174 0.000 1.124 108 F CA -1.181 56.920 58.000 0.169 0.000 1.050 108 F CB 0.081 39.115 39.000 0.056 0.000 1.314 108 F HN -0.298 nan 8.300 nan 0.000 0.511 109 V N 0.270 120.428 119.914 0.406 0.000 2.567 109 V HA 0.808 4.928 4.120 0.001 0.000 0.289 109 V C 0.259 176.598 176.094 0.408 0.000 1.049 109 V CA -0.272 62.172 62.300 0.241 0.000 0.969 109 V CB 0.916 32.716 31.823 -0.038 0.000 0.995 109 V HN 0.912 nan 8.190 nan 0.000 0.471 110 G N 3.540 112.527 108.800 0.310 0.000 2.616 110 G HA2 0.617 4.577 3.960 0.001 0.000 0.294 110 G HA3 0.617 4.577 3.960 0.001 0.000 0.294 110 G C -1.956 173.029 174.900 0.140 0.000 1.489 110 G CA -0.681 44.570 45.100 0.252 0.000 0.836 110 G HN 0.580 nan 8.290 nan 0.000 0.527 111 L N 0.565 121.809 121.223 0.034 0.000 2.381 111 L HA 0.545 4.885 4.340 0.001 0.000 0.268 111 L C 0.274 177.081 176.870 -0.105 0.000 0.997 111 L CA -1.005 53.817 54.840 -0.030 0.000 0.818 111 L CB 2.563 44.620 42.059 -0.002 0.000 1.310 111 L HN 0.444 nan 8.230 nan 0.000 0.416 112 K N 0.835 121.170 120.400 -0.108 0.000 2.118 112 K HA 0.226 4.546 4.320 0.001 0.000 0.240 112 K C 0.580 177.128 176.600 -0.086 0.000 1.035 112 K CA -0.453 55.776 56.287 -0.098 0.000 0.899 112 K CB 0.797 33.248 32.500 -0.082 0.000 1.085 112 K HN 0.382 nan 8.250 nan 0.000 0.498 113 K N 0.851 121.222 120.400 -0.048 0.000 2.442 113 K HA -0.137 4.183 4.320 0.001 0.000 0.198 113 K C 0.942 177.590 176.600 0.079 0.000 1.042 113 K CA 1.347 57.641 56.287 0.012 0.000 0.958 113 K CB -0.160 32.333 32.500 -0.012 0.000 0.766 113 K HN 0.485 nan 8.250 nan 0.000 0.474 114 N N -1.266 117.428 118.700 -0.009 0.000 2.230 114 N HA 0.042 4.783 4.740 0.001 0.000 0.202 114 N C 0.724 176.121 175.510 -0.188 0.000 1.119 114 N CA 0.511 53.553 53.050 -0.012 0.000 0.851 114 N CB 1.036 39.507 38.487 -0.027 0.000 0.990 114 N HN 0.054 nan 8.380 nan 0.000 0.497 115 G N -0.491 107.998 108.800 -0.518 0.000 2.157 115 G HA2 -0.277 3.683 3.960 0.001 0.000 0.248 115 G HA3 -0.277 3.683 3.960 0.001 0.000 0.248 115 G C -0.068 174.590 174.900 -0.403 0.000 0.979 115 G CA 0.348 44.852 45.100 -0.994 0.000 0.650 115 G HN 0.882 nan 8.290 nan 0.000 0.529 116 S N -0.421 115.142 115.700 -0.229 0.000 2.525 116 S HA 0.758 5.228 4.470 0.001 0.000 0.290 116 S C 0.466 175.010 174.600 -0.093 0.000 1.152 116 S CA -0.343 57.780 58.200 -0.128 0.000 1.072 116 S CB 2.659 65.807 63.200 -0.087 0.000 1.027 116 S HN 1.101 nan 8.310 nan 0.000 0.500 117 V N 2.457 122.335 119.914 -0.060 0.000 2.953 117 V HA 0.030 4.151 4.120 0.001 0.000 0.304 117 V C 0.781 176.851 176.094 -0.039 0.000 1.138 117 V CA 0.440 62.720 62.300 -0.033 0.000 1.266 117 V CB 0.164 31.975 31.823 -0.020 0.000 0.923 117 V HN 0.944 nan 8.190 nan 0.000 0.505 118 K N 4.782 125.166 120.400 -0.028 0.000 2.347 118 K HA 0.309 4.629 4.320 0.001 0.000 0.262 118 K C 0.306 176.874 176.600 -0.053 0.000 1.052 118 K CA -0.707 55.558 56.287 -0.038 0.000 0.946 118 K CB 0.385 32.865 32.500 -0.032 0.000 1.220 118 K HN 0.659 nan 8.250 nan 0.000 0.450 119 R N 2.523 122.971 120.500 -0.086 0.000 2.466 119 R HA -0.160 4.180 4.340 0.001 0.000 0.280 119 R C 1.199 177.353 176.300 -0.244 0.000 0.926 119 R CA 1.073 57.074 56.100 -0.165 0.000 1.127 119 R CB 0.242 30.442 30.300 -0.165 0.000 0.871 119 R HN 0.948 nan 8.270 nan 0.000 0.421 120 G N 5.505 114.045 108.800 -0.434 0.000 2.649 120 G HA2 -0.279 3.682 3.960 0.001 0.000 0.220 120 G HA3 -0.279 3.682 3.960 0.001 0.000 0.220 120 G C -0.991 173.511 174.900 -0.663 0.000 1.189 120 G CA 0.896 45.594 45.100 -0.670 0.000 0.777 120 G HN 0.617 nan 8.290 nan 0.000 0.602 121 P HA -0.092 nan 4.420 nan 0.000 0.217 121 P C 1.855 179.198 177.300 0.073 0.000 1.148 121 P CA 1.031 64.103 63.100 -0.045 0.000 0.828 121 P CB 0.039 31.718 31.700 -0.035 0.000 0.783 122 R N -0.983 119.513 120.500 -0.007 0.000 2.275 122 R HA 0.075 4.415 4.340 0.001 0.000 0.199 122 R C 0.995 177.389 176.300 0.157 0.000 0.989 122 R CA 0.729 56.866 56.100 0.061 0.000 1.016 122 R CB -1.359 28.946 30.300 0.009 0.000 0.918 122 R HN 0.324 nan 8.270 nan 0.000 0.473 123 T N 0.472 115.125 114.554 0.164 0.000 2.913 123 T HA 0.372 4.723 4.350 0.001 0.000 0.287 123 T C 0.154 175.071 174.700 0.360 0.000 1.008 123 T CA -0.585 61.636 62.100 0.201 0.000 1.067 123 T CB 1.397 70.396 68.868 0.219 0.000 0.996 123 T HN 0.401 nan 8.240 nan 0.000 0.513 124 H N -0.742 118.333 119.070 0.009 0.000 2.987 124 H HA 0.233 4.790 4.556 0.000 0.000 0.316 124 H C -1.694 173.478 175.328 -0.260 0.000 1.380 124 H CA -1.012 55.054 56.048 0.029 0.000 1.160 124 H CB -0.144 29.687 29.762 0.114 0.000 1.865 124 H HN 0.557 nan 8.280 nan 0.000 0.521 125 Y N 0.570 120.804 120.300 -0.111 0.000 2.683 125 Y HA 0.254 4.805 4.550 0.001 0.000 0.340 125 Y C 1.941 177.699 175.900 -0.237 0.000 1.245 125 Y CA 2.920 60.870 58.100 -0.249 0.000 1.485 125 Y CB 0.224 38.709 38.460 0.042 0.000 1.328 125 Y HN 1.057 nan 8.280 nan 0.000 0.603 126 G N 1.065 109.832 108.800 -0.054 0.000 2.234 126 G HA2 -0.236 3.724 3.960 0.001 0.000 0.235 126 G HA3 -0.236 3.724 3.960 0.001 0.000 0.235 126 G C 0.215 174.973 174.900 -0.237 0.000 0.997 126 G CA 0.024 45.063 45.100 -0.102 0.000 0.623 126 G HN 0.567 nan 8.290 nan 0.000 0.514 127 Q N -0.119 119.427 119.800 -0.423 0.000 2.396 127 Q HA 0.526 4.866 4.340 0.001 0.000 0.221 127 Q C 1.034 176.829 176.000 -0.343 0.000 1.025 127 Q CA -0.328 55.237 55.803 -0.397 0.000 0.946 127 Q CB 0.639 29.088 28.738 -0.482 0.000 1.224 127 Q HN 0.040 nan 8.270 nan 0.000 0.539 128 K N 0.366 120.582 120.400 -0.307 0.000 2.284 128 K HA 0.079 4.399 4.320 0.001 0.000 0.198 128 K C 1.747 178.097 176.600 -0.418 0.000 1.048 128 K CA 0.731 56.809 56.287 -0.350 0.000 0.987 128 K CB -0.067 32.273 32.500 -0.266 0.000 0.800 128 K HN 0.686 nan 8.250 nan 0.000 0.486 129 A N 1.996 124.606 122.820 -0.350 0.000 2.032 129 A HA -0.150 4.171 4.320 0.001 0.000 0.221 129 A C 1.935 179.252 177.584 -0.445 0.000 1.165 129 A CA 1.508 53.340 52.037 -0.342 0.000 0.645 129 A CB -0.727 18.140 19.000 -0.222 0.000 0.807 129 A HN 0.453 nan 8.150 nan 0.000 0.453 130 I N -3.229 117.081 120.570 -0.434 0.000 3.793 130 I HA 0.292 4.463 4.170 0.001 0.000 0.315 130 I C -0.343 175.536 176.117 -0.397 0.000 1.275 130 I CA -0.122 60.974 61.300 -0.339 0.000 1.214 130 I CB -0.117 37.642 38.000 -0.402 0.000 1.018 130 I HN 0.018 nan 8.210 nan 0.000 0.439 131 L N 2.267 123.105 121.223 -0.642 0.000 2.259 131 L HA 0.486 4.827 4.340 0.001 0.000 0.288 131 L C -0.992 175.514 176.870 -0.606 0.000 1.051 131 L CA -0.277 54.213 54.840 -0.582 0.000 0.824 131 L CB 0.302 41.766 42.059 -0.992 0.000 1.206 131 L HN 0.000 nan 8.230 nan 0.000 0.429 132 F N 3.197 123.180 119.950 0.055 0.000 2.507 132 F HA 0.566 5.094 4.527 0.000 0.000 0.327 132 F C -0.180 175.770 175.800 0.250 0.000 1.068 132 F CA -0.938 57.148 58.000 0.145 0.000 0.965 132 F CB 1.743 40.865 39.000 0.203 0.000 1.192 132 F HN 0.142 nan 8.300 nan 0.000 0.476 133 L N 4.287 125.795 121.223 0.475 0.000 2.325 133 L HA 0.455 4.795 4.340 0.001 0.000 0.281 133 L C -2.385 174.683 176.870 0.330 0.000 1.004 133 L CA -2.947 52.103 54.840 0.350 0.000 0.823 133 L CB 1.656 43.937 42.059 0.370 0.000 1.236 133 L HN 0.249 nan 8.230 nan 0.000 0.415 134 P HA 0.167 nan 4.420 nan 0.000 0.256 134 P C -0.651 176.742 177.300 0.155 0.000 1.689 134 P CA -0.533 62.691 63.100 0.208 0.000 1.124 134 P CB 0.562 32.377 31.700 0.192 0.000 1.766 135 L N 6.802 128.133 121.223 0.179 0.000 2.349 135 L HA 0.417 4.758 4.340 0.001 0.000 0.275 135 L C -1.901 175.015 176.870 0.077 0.000 1.115 135 L CA -1.813 53.102 54.840 0.124 0.000 0.820 135 L CB -0.128 42.027 42.059 0.160 0.000 1.135 135 L HN 0.196 nan 8.230 nan 0.000 0.445 136 P HA 0.291 nan 4.420 nan 0.000 0.273 136 P C -0.403 176.896 177.300 -0.001 0.000 1.250 136 P CA -0.232 62.882 63.100 0.022 0.000 0.793 136 P CB 0.564 32.273 31.700 0.015 0.000 1.011 137 V N 0.000 119.909 119.914 -0.009 0.000 2.409 137 V HA 0.000 4.120 4.120 0.001 0.000 0.244 137 V CA 0.000 62.283 62.300 -0.027 0.000 1.235 137 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556