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 1o7v_1_A DATA FIRST_RESID 18 DATA SEQUENCE GQKSNRKDYS LTMQSSVTVQ EGMCVHVRcS FSYPVDSQTD SDPVHGYWFR DATA SEQUENCE AGNDISWKAP VATNNPAWAV QEETRDRFHL LGDPQTKNcT LSIRDARMSD DATA SEQUENCE AGRYFFRMEK GNIKWNYKYD QLSVNVT 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 18 G HA2 0.000 nan 3.960 nan 0.000 0.244 18 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 18 G C 0.000 174.881 174.900 -0.031 0.000 0.946 18 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 19 Q N -0.385 119.381 119.800 -0.056 0.000 0.470 19 Q HA -0.113 4.227 4.340 0.000 0.000 0.243 19 Q C 0.435 176.426 176.000 -0.016 0.000 1.091 19 Q CA 0.456 56.237 55.803 -0.037 0.000 0.407 19 Q CB -0.830 27.907 28.738 -0.002 0.000 5.329 19 Q HN 0.537 nan 8.270 nan 0.000 0.296 20 K N 0.055 120.479 120.400 0.040 0.000 2.173 20 K HA -0.169 4.151 4.320 0.000 0.000 0.207 20 K C 1.575 178.290 176.600 0.191 0.000 1.046 20 K CA 2.115 58.484 56.287 0.137 0.000 0.929 20 K CB -0.307 32.275 32.500 0.136 0.000 0.720 20 K HN 0.603 nan 8.250 nan 0.000 0.453 21 S N 0.344 116.115 115.700 0.119 0.000 2.593 21 S HA 0.003 4.473 4.470 0.000 0.000 0.217 21 S C 0.466 175.129 174.600 0.106 0.000 0.966 21 S CA -0.348 57.922 58.200 0.117 0.000 0.914 21 S CB -0.119 63.128 63.200 0.079 0.000 0.776 21 S HN 0.128 nan 8.310 nan 0.000 0.523 22 N N 2.663 121.416 118.700 0.088 0.000 2.500 22 N HA 0.203 4.943 4.740 0.000 0.000 0.236 22 N C 0.929 176.492 175.510 0.089 0.000 1.022 22 N CA -0.770 52.315 53.050 0.058 0.000 0.935 22 N CB 0.956 39.444 38.487 0.003 0.000 1.147 22 N HN 0.472 nan 8.380 nan 0.000 0.512 23 R N 2.835 123.401 120.500 0.111 0.000 2.193 23 R HA 0.015 4.355 4.340 0.000 0.000 0.229 23 R C 0.712 177.078 176.300 0.110 0.000 1.110 23 R CA 1.002 57.176 56.100 0.124 0.000 0.988 23 R CB 0.033 30.466 30.300 0.221 0.000 0.871 23 R HN 0.182 nan 8.270 nan 0.000 0.458 24 K N 0.871 121.309 120.400 0.063 0.000 2.365 24 K HA -0.069 4.251 4.320 0.000 0.000 0.199 24 K C 0.696 177.299 176.600 0.005 0.000 1.045 24 K CA 1.010 57.325 56.287 0.045 0.000 0.962 24 K CB -0.054 32.459 32.500 0.021 0.000 0.759 24 K HN 0.277 nan 8.250 nan 0.000 0.469 25 D N -0.518 119.842 120.400 -0.066 0.000 2.348 25 D HA -0.068 4.572 4.640 0.000 0.000 0.216 25 D C -0.374 175.732 176.300 -0.324 0.000 0.970 25 D CA 0.599 54.470 54.000 -0.216 0.000 0.889 25 D CB 0.016 40.623 40.800 -0.321 0.000 0.912 25 D HN 0.129 nan 8.370 nan 0.000 0.524 26 Y N 0.362 120.531 120.300 -0.218 0.000 2.593 26 Y HA 0.327 4.877 4.550 -0.000 0.000 0.331 26 Y C 0.406 176.419 175.900 0.188 0.000 0.986 26 Y CA -0.885 57.092 58.100 -0.204 0.000 1.262 26 Y CB 0.735 38.483 38.460 -1.187 0.000 1.098 26 Y HN -0.240 nan 8.280 nan 0.000 0.506 27 S N 3.611 119.581 115.700 0.451 0.000 2.607 27 S HA 0.858 5.328 4.470 0.000 0.000 0.303 27 S C -1.247 173.600 174.600 0.411 0.000 1.086 27 S CA -0.903 57.539 58.200 0.402 0.000 0.995 27 S CB 2.269 65.582 63.200 0.188 0.000 1.084 27 S HN 0.615 nan 8.310 nan 0.000 0.507 28 L N 1.295 122.702 121.223 0.306 0.000 2.470 28 L HA 0.586 4.926 4.340 0.000 0.000 0.268 28 L C -1.274 175.677 176.870 0.136 0.000 0.964 28 L CA -0.163 54.758 54.840 0.135 0.000 0.839 28 L CB 2.254 44.339 42.059 0.044 0.000 1.276 28 L HN 0.890 nan 8.230 nan 0.000 0.403 29 T N 6.414 121.018 114.554 0.083 0.000 2.770 29 T HA 0.646 4.996 4.350 0.000 0.000 0.297 29 T C -0.568 174.173 174.700 0.068 0.000 0.997 29 T CA -0.200 61.943 62.100 0.072 0.000 0.949 29 T CB 0.657 69.549 68.868 0.040 0.000 0.941 29 T HN 0.640 nan 8.240 nan 0.000 0.457 30 M N 3.264 122.917 119.600 0.088 0.000 2.605 30 M HA 0.271 4.751 4.480 0.000 0.000 0.281 30 M C -1.273 175.080 176.300 0.088 0.000 1.166 30 M CA -0.827 54.525 55.300 0.088 0.000 0.875 30 M CB 1.880 34.559 32.600 0.132 0.000 1.732 30 M HN 0.644 nan 8.290 nan 0.000 0.504 31 Q N 1.713 121.552 119.800 0.064 0.000 2.479 31 Q HA 0.201 4.541 4.340 0.000 0.000 0.267 31 Q C -0.454 175.595 176.000 0.082 0.000 1.071 31 Q CA 0.267 56.104 55.803 0.058 0.000 0.935 31 Q CB 0.629 29.386 28.738 0.032 0.000 1.295 31 Q HN 0.751 nan 8.270 nan 0.000 0.476 32 S N 0.306 116.054 115.700 0.081 0.000 2.501 32 S HA 0.055 4.525 4.470 0.000 0.000 0.220 32 S C 0.361 175.015 174.600 0.090 0.000 0.997 32 S CA 0.464 58.725 58.200 0.102 0.000 0.919 32 S CB 0.311 63.569 63.200 0.097 0.000 0.778 32 S HN 0.672 nan 8.310 nan 0.000 0.523 33 S N -0.157 115.579 115.700 0.060 0.000 2.579 33 S HA 0.701 5.171 4.470 0.000 0.000 0.272 33 S C -1.679 172.932 174.600 0.018 0.000 1.141 33 S CA -0.553 57.674 58.200 0.046 0.000 0.843 33 S CB 1.941 65.169 63.200 0.045 0.000 1.122 33 S HN 0.004 nan 8.310 nan 0.000 0.468 34 V N 2.443 122.358 119.914 0.002 0.000 2.888 34 V HA 0.804 4.924 4.120 0.000 0.000 0.309 34 V C -1.218 174.863 176.094 -0.021 0.000 1.114 34 V CA -0.062 62.224 62.300 -0.024 0.000 0.940 34 V CB 2.274 34.058 31.823 -0.064 0.000 1.021 34 V HN 1.024 nan 8.190 nan 0.000 0.426 35 T N 5.558 120.099 114.554 -0.022 0.000 2.841 35 T HA 0.721 5.071 4.350 0.000 0.000 0.285 35 T C -0.821 173.863 174.700 -0.028 0.000 0.991 35 T CA -0.383 61.706 62.100 -0.018 0.000 0.966 35 T CB 1.417 70.282 68.868 -0.005 0.000 0.962 35 T HN 1.147 nan 8.240 nan 0.000 0.438 36 V N 1.393 121.287 119.914 -0.033 0.000 2.925 36 V HA 0.649 4.769 4.120 0.000 0.000 0.311 36 V C -0.440 175.638 176.094 -0.028 0.000 1.104 36 V CA -1.312 60.965 62.300 -0.038 0.000 0.954 36 V CB 1.907 33.691 31.823 -0.065 0.000 1.022 36 V HN 0.886 nan 8.190 nan 0.000 0.427 37 Q N 1.344 121.130 119.800 -0.023 0.000 2.352 37 Q HA 0.222 4.562 4.340 0.000 0.000 0.260 37 Q C 0.243 176.232 176.000 -0.019 0.000 0.976 37 Q CA -0.062 55.732 55.803 -0.016 0.000 0.881 37 Q CB 0.905 29.636 28.738 -0.012 0.000 1.235 37 Q HN 0.952 nan 8.270 nan 0.000 0.419 38 E N 2.073 122.266 120.200 -0.011 0.000 2.502 38 E HA 0.022 4.372 4.350 0.000 0.000 0.261 38 E C 0.615 177.206 176.600 -0.014 0.000 0.974 38 E CA 1.446 57.840 56.400 -0.010 0.000 0.936 38 E CB -0.099 29.602 29.700 0.001 0.000 0.926 38 E HN 0.850 nan 8.360 nan 0.000 0.459 39 G N 3.541 112.330 108.800 -0.020 0.000 2.258 39 G HA2 -0.306 3.654 3.960 0.000 0.000 0.233 39 G HA3 -0.306 3.654 3.960 0.000 0.000 0.233 39 G C 0.360 175.240 174.900 -0.033 0.000 1.006 39 G CA 0.205 45.292 45.100 -0.021 0.000 0.620 39 G HN 0.528 nan 8.290 nan 0.000 0.511 40 M N 0.623 120.199 119.600 -0.040 0.000 2.228 40 M HA 0.435 4.915 4.480 0.000 0.000 0.326 40 M C 0.930 177.181 176.300 -0.082 0.000 1.122 40 M CA -0.301 54.971 55.300 -0.047 0.000 1.161 40 M CB 1.207 33.783 32.600 -0.041 0.000 1.437 40 M HN 0.373 nan 8.290 nan 0.000 0.465 41 C N 3.469 122.723 119.300 -0.077 0.000 2.388 41 C HA 0.681 5.141 4.460 0.000 0.000 0.362 41 C C -0.216 174.666 174.990 -0.181 0.000 1.266 41 C CA -0.595 58.335 59.018 -0.147 0.000 2.028 41 C CB 0.190 27.895 27.740 -0.058 0.000 2.440 41 C HN 0.699 nan 8.230 nan 0.000 0.547 42 V N 7.088 126.794 119.914 -0.348 0.000 2.555 42 V HA 0.637 4.757 4.120 0.000 0.000 0.302 42 V C -0.960 174.819 176.094 -0.525 0.000 1.038 42 V CA -0.134 61.980 62.300 -0.310 0.000 0.887 42 V CB 1.575 33.227 31.823 -0.284 0.000 0.991 42 V HN 0.957 nan 8.190 nan 0.000 0.434 43 H N 4.697 123.670 119.070 -0.162 0.000 2.800 43 H HA 0.511 5.067 4.556 -0.000 0.000 0.322 43 H C -1.181 174.058 175.328 -0.148 0.000 0.979 43 H CA -0.397 55.557 56.048 -0.156 0.000 1.277 43 H CB 2.066 31.765 29.762 -0.105 0.000 1.484 43 H HN 0.618 nan 8.280 nan 0.000 0.512 44 V N 4.520 124.367 119.914 -0.112 0.000 2.334 44 V HA 0.187 4.307 4.120 0.000 0.000 0.281 44 V C 0.719 176.775 176.094 -0.063 0.000 1.016 44 V CA -0.726 61.512 62.300 -0.104 0.000 0.832 44 V CB 1.554 33.268 31.823 -0.182 0.000 0.999 44 V HN 0.612 nan 8.190 nan 0.000 0.439 45 R N 3.373 123.859 120.500 -0.023 0.000 2.570 45 R HA 0.396 4.737 4.340 0.000 0.000 0.277 45 R C -0.643 175.662 176.300 0.008 0.000 1.039 45 R CA 0.177 56.272 56.100 -0.008 0.000 1.065 45 R CB 0.511 30.808 30.300 -0.006 0.000 0.964 45 R HN 0.760 nan 8.270 nan 0.000 0.428 46 c N 3.144 121.752 118.600 0.014 0.000 3.006 46 c HA 0.596 5.166 4.570 0.000 0.000 0.359 46 c C -1.197 172.897 174.090 0.005 0.000 1.103 46 c CA -0.251 56.095 56.329 0.029 0.000 1.286 46 c CB 1.422 43.984 42.510 0.086 0.000 1.694 46 c HN 1.010 nan 8.230 nan 0.000 0.511 47 S N 3.280 118.985 115.700 0.008 0.000 2.595 47 S HA 0.978 5.448 4.470 0.000 0.000 0.281 47 S C -0.969 173.662 174.600 0.052 0.000 1.117 47 S CA -0.589 57.610 58.200 -0.002 0.000 0.873 47 S CB 1.808 64.971 63.200 -0.062 0.000 1.108 47 S HN 1.695 nan 8.310 nan 0.000 0.477 48 F N -1.680 118.183 119.950 -0.144 0.000 2.715 48 F HA 0.929 5.456 4.527 -0.000 0.000 0.318 48 F C -0.513 175.300 175.800 0.021 0.000 1.141 48 F CA -0.902 57.023 58.000 -0.125 0.000 0.950 48 F CB 1.231 40.033 39.000 -0.329 0.000 1.374 48 F HN 0.778 nan 8.300 nan 0.000 0.477 49 S N -0.310 115.482 115.700 0.154 0.000 2.638 49 S HA 0.872 5.342 4.470 0.000 0.000 0.274 49 S C -1.983 172.747 174.600 0.216 0.000 1.157 49 S CA -0.541 57.631 58.200 -0.047 0.000 0.826 49 S CB 1.564 64.650 63.200 -0.189 0.000 1.139 49 S HN 1.153 nan 8.310 nan 0.000 0.474 50 Y N -1.477 118.773 120.300 -0.083 0.000 2.689 50 Y HA 0.681 5.231 4.550 -0.000 0.000 0.333 50 Y C -3.231 172.430 175.900 -0.399 0.000 1.208 50 Y CA -2.510 55.360 58.100 -0.383 0.000 1.055 50 Y CB -0.452 37.942 38.460 -0.111 0.000 1.304 50 Y HN 0.399 nan 8.280 nan 0.000 0.455 51 P HA 0.061 nan 4.420 nan 0.000 0.261 51 P C -0.209 177.013 177.300 -0.130 0.000 1.173 51 P CA -0.007 62.929 63.100 -0.272 0.000 0.760 51 P CB 0.499 32.064 31.700 -0.224 0.000 0.783 52 V N 0.920 120.739 119.914 -0.159 0.000 2.811 52 V HA 0.455 4.575 4.120 0.000 0.000 0.302 52 V C -0.151 175.931 176.094 -0.021 0.000 1.063 52 V CA -0.006 62.231 62.300 -0.104 0.000 1.088 52 V CB 1.208 32.959 31.823 -0.120 0.000 0.982 52 V HN 0.435 nan 8.190 nan 0.000 0.485 53 D N 2.385 122.798 120.400 0.022 0.000 2.890 53 D HA 0.425 5.065 4.640 0.000 0.000 0.233 53 D C 0.573 176.892 176.300 0.032 0.000 1.306 53 D CA -0.039 53.982 54.000 0.035 0.000 0.929 53 D CB 2.313 43.153 40.800 0.067 0.000 1.512 53 D HN 0.539 nan 8.370 nan 0.000 0.568 54 S N 2.042 117.753 115.700 0.018 0.000 2.368 54 S HA -0.163 4.307 4.470 0.000 0.000 0.224 54 S C 1.422 176.036 174.600 0.023 0.000 1.029 54 S CA 0.959 59.168 58.200 0.015 0.000 0.988 54 S CB -0.033 63.172 63.200 0.008 0.000 0.838 54 S HN 0.517 nan 8.310 nan 0.000 0.462 55 Q N 0.715 120.532 119.800 0.027 0.000 2.515 55 Q HA 0.119 4.459 4.340 0.000 0.000 0.212 55 Q C 1.525 177.547 176.000 0.036 0.000 0.970 55 Q CA 0.859 56.680 55.803 0.029 0.000 0.941 55 Q CB -0.373 28.382 28.738 0.029 0.000 0.998 55 Q HN 0.486 nan 8.270 nan 0.000 0.518 56 T N -0.819 113.762 114.554 0.045 0.000 2.990 56 T HA 0.013 4.363 4.350 0.000 0.000 0.250 56 T C 0.753 175.482 174.700 0.050 0.000 1.041 56 T CA -0.014 62.117 62.100 0.052 0.000 1.010 56 T CB 0.146 69.057 68.868 0.072 0.000 1.003 56 T HN 0.124 nan 8.240 nan 0.000 0.499 57 D N 2.496 122.924 120.400 0.046 0.000 2.242 57 D HA -0.102 4.538 4.640 0.000 0.000 0.190 57 D C 0.900 177.219 176.300 0.031 0.000 1.012 57 D CA 1.384 55.407 54.000 0.039 0.000 0.875 57 D CB -0.201 40.613 40.800 0.024 0.000 0.922 57 D HN 0.278 nan 8.370 nan 0.000 0.448 58 S N 1.160 116.876 115.700 0.026 0.000 3.266 58 S HA 0.167 4.637 4.470 0.000 0.000 0.209 58 S C -0.481 174.131 174.600 0.021 0.000 1.409 58 S CA -0.405 57.808 58.200 0.021 0.000 1.179 58 S CB 0.442 63.654 63.200 0.019 0.000 1.218 58 S HN 0.097 nan 8.310 nan 0.000 0.514 59 D N 2.376 122.786 120.400 0.017 0.000 2.753 59 D HA 0.336 4.976 4.640 0.000 0.000 0.224 59 D C -2.806 173.477 176.300 -0.028 0.000 1.213 59 D CA -1.318 52.684 54.000 0.004 0.000 0.833 59 D CB 2.196 43.005 40.800 0.014 0.000 1.607 59 D HN 0.053 nan 8.370 nan 0.000 0.463 60 P HA 0.154 nan 4.420 nan 0.000 0.276 60 P C -0.408 176.699 177.300 -0.322 0.000 1.235 60 P CA -0.329 62.661 63.100 -0.183 0.000 0.772 60 P CB 0.967 32.545 31.700 -0.204 0.000 0.871 61 V N 5.010 124.781 119.914 -0.238 0.000 2.432 61 V HA 0.221 4.341 4.120 0.000 0.000 0.275 61 V C 0.373 176.298 176.094 -0.280 0.000 1.043 61 V CA -0.335 61.855 62.300 -0.184 0.000 0.925 61 V CB -0.081 31.764 31.823 0.036 0.000 0.985 61 V HN 0.593 nan 8.190 nan 0.000 0.466 62 H N 1.945 120.975 119.070 -0.067 0.000 2.472 62 H HA 0.736 5.292 4.556 -0.000 0.000 0.338 62 H C 0.409 175.483 175.328 -0.423 0.000 1.133 62 H CA -0.166 55.719 56.048 -0.271 0.000 1.216 62 H CB 1.964 31.537 29.762 -0.314 0.000 1.497 62 H HN 0.869 nan 8.280 nan 0.000 0.500 63 G N 1.278 109.764 108.800 -0.525 0.000 2.519 63 G HA2 0.514 4.474 3.960 0.000 0.000 0.307 63 G HA3 0.514 4.474 3.960 0.000 0.000 0.307 63 G C -1.940 172.364 174.900 -0.993 0.000 1.266 63 G CA -0.509 44.196 45.100 -0.658 0.000 0.970 63 G HN 0.448 nan 8.290 nan 0.000 0.481 64 Y N -1.065 118.716 120.300 -0.864 0.000 2.513 64 Y HA 0.566 5.116 4.550 0.000 0.000 0.340 64 Y C -1.118 174.296 175.900 -0.809 0.000 1.055 64 Y CA -1.366 56.285 58.100 -0.748 0.000 1.020 64 Y CB 1.885 39.797 38.460 -0.913 0.000 1.301 64 Y HN 0.617 nan 8.280 nan 0.000 0.453 65 W N 2.820 123.901 121.300 -0.365 0.000 2.529 65 W HA 0.737 5.397 4.660 0.000 0.000 0.321 65 W C -1.370 174.852 176.519 -0.494 0.000 1.047 65 W CA -0.478 56.734 57.345 -0.220 0.000 1.216 65 W CB 1.307 30.761 29.460 -0.010 0.000 1.357 65 W HN 0.295 nan 8.180 nan 0.000 0.489 66 F N 1.295 121.170 119.950 -0.124 0.000 2.603 66 F HA 0.541 5.068 4.527 0.000 0.000 0.317 66 F C 0.428 176.141 175.800 -0.146 0.000 1.066 66 F CA -1.462 56.386 58.000 -0.252 0.000 0.941 66 F CB 1.552 40.136 39.000 -0.694 0.000 1.291 66 F HN -0.038 nan 8.300 nan 0.000 0.472 67 R N 1.214 121.758 120.500 0.073 0.000 2.340 67 R HA 0.603 4.943 4.340 0.000 0.000 0.300 67 R C -0.060 176.252 176.300 0.019 0.000 1.069 67 R CA -0.484 55.440 56.100 -0.294 0.000 0.984 67 R CB 1.050 31.011 30.300 -0.565 0.000 1.003 67 R HN 0.771 nan 8.270 nan 0.000 0.459 68 A N 1.968 124.824 122.820 0.061 0.000 2.366 68 A HA 0.537 4.857 4.320 0.000 0.000 0.250 68 A C 0.466 178.102 177.584 0.086 0.000 1.099 68 A CA 0.573 52.756 52.037 0.243 0.000 0.794 68 A CB 0.084 19.182 19.000 0.162 0.000 1.056 68 A HN 0.880 nan 8.150 nan 0.000 0.499 69 G N -0.098 108.735 108.800 0.054 0.000 2.650 69 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 69 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 69 G C -0.192 174.728 174.900 0.033 0.000 1.205 69 G CA -0.107 45.008 45.100 0.025 0.000 0.781 69 G HN 0.892 nan 8.290 nan 0.000 0.648 70 N N 0.178 118.881 118.700 0.006 0.000 2.449 70 N HA 0.036 4.776 4.740 0.000 0.000 0.191 70 N C 0.460 175.990 175.510 0.032 0.000 1.161 70 N CA 0.474 53.522 53.050 -0.005 0.000 0.863 70 N CB 0.277 38.745 38.487 -0.031 0.000 0.980 70 N HN 0.712 nan 8.380 nan 0.000 0.458 71 D N 1.738 122.186 120.400 0.079 0.000 2.402 71 D HA -0.057 4.583 4.640 0.000 0.000 0.268 71 D C 1.222 177.589 176.300 0.112 0.000 1.294 71 D CA -0.164 53.904 54.000 0.115 0.000 0.945 71 D CB 0.371 41.304 40.800 0.223 0.000 1.112 71 D HN -0.057 nan 8.370 nan 0.000 0.517 72 I N 2.820 123.415 120.570 0.041 0.000 2.916 72 I HA -0.192 3.978 4.170 0.000 0.000 0.267 72 I C 2.117 178.222 176.117 -0.020 0.000 1.263 72 I CA 0.718 62.027 61.300 0.015 0.000 1.471 72 I CB -1.488 36.503 38.000 -0.015 0.000 1.089 72 I HN 0.403 nan 8.210 nan 0.000 0.468 73 S N -1.542 114.110 115.700 -0.079 0.000 2.561 73 S HA -0.113 4.357 4.470 0.000 0.000 0.225 73 S C 0.718 175.069 174.600 -0.416 0.000 0.977 73 S CA -0.092 57.944 58.200 -0.272 0.000 0.926 73 S CB -0.568 62.407 63.200 -0.374 0.000 0.769 73 S HN 0.540 nan 8.310 nan 0.000 0.533 74 W N 1.227 122.541 121.300 0.023 0.000 1.505 74 W HA 0.586 5.246 4.660 -0.000 0.000 0.300 74 W C 1.172 177.746 176.519 0.092 0.000 0.826 74 W CA -1.009 56.364 57.345 0.046 0.000 2.485 74 W CB 0.727 30.206 29.460 0.032 0.000 2.163 74 W HN 0.030 nan 8.180 nan 0.000 0.518 75 K N 1.558 122.097 120.400 0.233 0.000 2.116 75 K HA 0.170 4.490 4.320 0.000 0.000 0.203 75 K C 1.199 178.002 176.600 0.340 0.000 1.052 75 K CA 0.641 57.050 56.287 0.203 0.000 0.952 75 K CB -0.124 32.431 32.500 0.092 0.000 0.729 75 K HN 0.132 nan 8.250 nan 0.000 0.446 76 A N 2.256 125.264 122.820 0.314 0.000 2.371 76 A HA 0.329 4.649 4.320 0.000 0.000 0.257 76 A C -2.363 175.441 177.584 0.367 0.000 1.089 76 A CA -1.280 50.969 52.037 0.353 0.000 0.794 76 A CB -0.248 18.878 19.000 0.209 0.000 1.029 76 A HN 0.185 nan 8.150 nan 0.000 0.488 77 P HA 0.145 nan 4.420 nan 0.000 0.274 77 P C 0.911 178.149 177.300 -0.102 0.000 1.231 77 P CA -0.055 62.817 63.100 -0.380 0.000 0.790 77 P CB 0.975 32.223 31.700 -0.753 0.000 0.951 78 V N -1.320 118.528 119.914 -0.111 0.000 3.129 78 V HA 0.412 4.532 4.120 0.000 0.000 0.259 78 V C 0.737 176.816 176.094 -0.025 0.000 1.116 78 V CA 0.996 63.218 62.300 -0.129 0.000 1.127 78 V CB -1.062 30.558 31.823 -0.339 0.000 0.742 78 V HN 0.725 nan 8.190 nan 0.000 0.474 79 A N -1.244 121.592 122.820 0.027 0.000 2.594 79 A HA 0.765 5.085 4.320 0.000 0.000 0.296 79 A C -0.528 177.061 177.584 0.009 0.000 1.061 79 A CA 0.312 52.404 52.037 0.092 0.000 0.689 79 A CB 1.754 20.870 19.000 0.195 0.000 1.280 79 A HN 0.401 nan 8.150 nan 0.000 0.406 80 T N -0.095 114.443 114.554 -0.027 0.000 2.786 80 T HA 0.449 4.799 4.350 0.000 0.000 0.316 80 T C -0.827 173.789 174.700 -0.140 0.000 1.503 80 T CA 0.168 62.146 62.100 -0.204 0.000 1.019 80 T CB 1.121 69.811 68.868 -0.297 0.000 1.415 80 T HN 1.246 nan 8.240 nan 0.000 0.496 81 N N 1.675 120.237 118.700 -0.230 0.000 2.204 81 N HA 0.128 4.868 4.740 0.000 0.000 0.219 81 N C -0.297 175.162 175.510 -0.084 0.000 1.151 81 N CA -0.375 52.627 53.050 -0.081 0.000 0.867 81 N CB 0.064 38.538 38.487 -0.022 0.000 1.043 81 N HN 0.375 nan 8.380 nan 0.000 0.516 82 N N 2.371 120.919 118.700 -0.253 0.000 2.437 82 N HA 0.259 4.999 4.740 0.000 0.000 0.259 82 N C -1.668 173.825 175.510 -0.029 0.000 0.983 82 N CA -1.798 51.077 53.050 -0.291 0.000 0.937 82 N CB 1.883 40.006 38.487 -0.607 0.000 1.122 82 N HN -0.015 nan 8.380 nan 0.000 0.499 83 P HA -0.027 nan 4.420 nan 0.000 0.223 83 P C 0.462 177.829 177.300 0.112 0.000 1.151 83 P CA 0.569 63.713 63.100 0.073 0.000 0.787 83 P CB 0.310 32.046 31.700 0.060 0.000 0.788 84 A N -1.864 121.045 122.820 0.149 0.000 2.259 84 A HA 0.103 4.423 4.320 0.000 0.000 0.208 84 A C -0.071 177.620 177.584 0.178 0.000 1.201 84 A CA -0.173 51.950 52.037 0.143 0.000 0.824 84 A CB -0.882 18.195 19.000 0.129 0.000 0.838 84 A HN 0.138 nan 8.150 nan 0.000 0.485 85 W N -0.892 120.417 121.300 0.015 0.000 2.683 85 W HA 0.625 5.285 4.660 -0.000 0.000 0.329 85 W C 0.012 176.555 176.519 0.039 0.000 1.037 85 W CA -0.727 56.650 57.345 0.053 0.000 1.232 85 W CB 1.367 30.912 29.460 0.141 0.000 1.390 85 W HN 0.184 nan 8.180 nan 0.000 0.465 86 A N 3.088 126.033 122.820 0.208 0.000 2.327 86 A HA 0.693 5.013 4.320 0.000 0.000 0.283 86 A C -0.171 177.518 177.584 0.176 0.000 1.127 86 A CA -0.562 51.560 52.037 0.143 0.000 0.810 86 A CB 0.362 19.403 19.000 0.068 0.000 1.066 86 A HN 0.827 nan 8.150 nan 0.000 0.492 87 V N 0.593 120.585 119.914 0.130 0.000 2.973 87 V HA 0.396 4.516 4.120 0.000 0.000 0.314 87 V C 0.228 176.372 176.094 0.084 0.000 1.066 87 V CA -1.080 61.285 62.300 0.108 0.000 1.021 87 V CB 0.992 32.859 31.823 0.074 0.000 1.076 87 V HN 0.829 nan 8.190 nan 0.000 0.462 88 Q N 1.420 121.268 119.800 0.079 0.000 2.320 88 Q HA -0.076 4.264 4.340 0.000 0.000 0.311 88 Q C 0.875 176.906 176.000 0.051 0.000 1.083 88 Q CA 0.634 56.487 55.803 0.084 0.000 1.001 88 Q CB 0.811 29.623 28.738 0.124 0.000 1.074 88 Q HN 0.964 nan 8.270 nan 0.000 0.379 89 E N 3.026 123.252 120.200 0.044 0.000 2.085 89 E HA -0.219 4.131 4.350 0.000 0.000 0.194 89 E C 1.400 178.024 176.600 0.039 0.000 0.994 89 E CA 1.908 58.329 56.400 0.034 0.000 0.801 89 E CB 0.210 29.922 29.700 0.019 0.000 0.743 89 E HN 0.707 nan 8.360 nan 0.000 0.453 90 E N -0.975 119.255 120.200 0.049 0.000 2.274 90 E HA -0.117 4.233 4.350 0.000 0.000 0.194 90 E C 1.603 178.241 176.600 0.063 0.000 0.996 90 E CA 1.506 57.945 56.400 0.066 0.000 0.840 90 E CB -0.274 29.482 29.700 0.094 0.000 0.772 90 E HN 0.325 nan 8.360 nan 0.000 0.491 91 T N -1.246 113.311 114.554 0.005 0.000 3.037 91 T HA 0.041 4.391 4.350 0.000 0.000 0.251 91 T C 1.073 175.802 174.700 0.047 0.000 1.079 91 T CA -0.447 61.594 62.100 -0.098 0.000 1.067 91 T CB -0.003 68.510 68.868 -0.592 0.000 0.948 91 T HN 0.018 nan 8.240 nan 0.000 0.496 92 R N 1.260 121.790 120.500 0.049 0.000 2.679 92 R HA 0.046 4.386 4.340 0.000 0.000 0.268 92 R C -0.021 176.336 176.300 0.094 0.000 1.044 92 R CA 0.962 57.110 56.100 0.080 0.000 1.105 92 R CB -0.019 30.317 30.300 0.060 0.000 0.989 92 R HN 0.237 nan 8.270 nan 0.000 0.447 93 D N 1.229 121.682 120.400 0.089 0.000 2.078 93 D HA -0.190 4.450 4.640 0.000 0.000 0.169 93 D C 0.984 177.324 176.300 0.066 0.000 1.364 93 D CA 1.910 55.944 54.000 0.057 0.000 1.286 93 D CB -0.472 40.355 40.800 0.044 0.000 1.274 93 D HN 0.730 nan 8.370 nan 0.000 0.522 94 R N -0.896 119.687 120.500 0.139 0.000 2.221 94 R HA 0.190 4.530 4.340 0.000 0.000 0.195 94 R C 0.415 176.779 176.300 0.107 0.000 0.956 94 R CA 0.130 56.302 56.100 0.119 0.000 1.064 94 R CB 0.472 30.872 30.300 0.167 0.000 1.049 94 R HN -0.028 nan 8.270 nan 0.000 0.534 95 F N 0.774 120.704 119.950 -0.033 0.000 2.408 95 F HA 0.274 4.800 4.527 -0.000 0.000 0.344 95 F C 0.116 175.939 175.800 0.039 0.000 1.112 95 F CA -0.705 57.260 58.000 -0.059 0.000 1.096 95 F CB 1.064 40.018 39.000 -0.076 0.000 1.129 95 F HN -0.051 nan 8.300 nan 0.000 0.486 96 H N 3.253 122.320 119.070 -0.005 0.000 2.759 96 H HA 0.433 4.989 4.556 0.000 0.000 0.354 96 H C -1.546 173.787 175.328 0.009 0.000 1.074 96 H CA -1.109 54.947 56.048 0.013 0.000 1.226 96 H CB 1.573 31.330 29.762 -0.008 0.000 1.648 96 H HN 0.511 nan 8.280 nan 0.000 0.529 97 L N 6.576 127.608 121.223 -0.318 0.000 2.356 97 L HA 0.161 4.501 4.340 0.000 0.000 0.282 97 L C 0.165 176.660 176.870 -0.624 0.000 1.132 97 L CA -0.029 54.672 54.840 -0.231 0.000 0.923 97 L CB -0.562 41.497 42.059 -0.000 0.000 1.278 97 L HN 0.805 nan 8.230 nan 0.000 0.436 98 L N 3.902 124.835 121.223 -0.484 0.000 2.072 98 L HA 0.305 4.645 4.340 0.000 0.000 0.205 98 L C 1.401 178.205 176.870 -0.111 0.000 1.079 98 L CA 1.374 56.028 54.840 -0.309 0.000 0.752 98 L CB -0.958 41.073 42.059 -0.047 0.000 0.906 98 L HN 0.638 nan 8.230 nan 0.000 0.436 99 G N -0.250 108.521 108.800 -0.049 0.000 2.491 99 G HA2 0.138 4.098 3.960 0.000 0.000 0.242 99 G HA3 0.138 4.098 3.960 0.000 0.000 0.242 99 G C -0.981 173.938 174.900 0.032 0.000 1.266 99 G CA -0.244 44.860 45.100 0.007 0.000 0.844 99 G HN 0.273 nan 8.290 nan 0.000 0.571 100 D N 1.759 122.188 120.400 0.049 0.000 2.347 100 D HA 0.288 4.928 4.640 0.000 0.000 0.235 100 D C -1.456 174.920 176.300 0.128 0.000 1.149 100 D CA -2.330 51.711 54.000 0.068 0.000 0.850 100 D CB 1.796 42.624 40.800 0.047 0.000 1.061 100 D HN -0.034 nan 8.370 nan 0.000 0.487 101 P HA -0.140 nan 4.420 nan 0.000 0.221 101 P C 1.054 178.509 177.300 0.258 0.000 1.145 101 P CA 0.811 64.134 63.100 0.371 0.000 0.795 101 P CB 0.333 32.236 31.700 0.337 0.000 0.775 102 Q N 0.002 119.879 119.800 0.128 0.000 2.291 102 Q HA -0.109 4.231 4.340 0.000 0.000 0.206 102 Q C 1.383 177.412 176.000 0.048 0.000 0.976 102 Q CA 1.764 57.615 55.803 0.079 0.000 0.875 102 Q CB -1.230 27.533 28.738 0.042 0.000 0.927 102 Q HN 0.256 nan 8.270 nan 0.000 0.450 103 T N -3.332 111.239 114.554 0.030 0.000 3.186 103 T HA 0.273 4.623 4.350 0.000 0.000 0.257 103 T C -0.086 174.552 174.700 -0.104 0.000 1.029 103 T CA -0.168 61.916 62.100 -0.027 0.000 0.916 103 T CB -0.082 68.775 68.868 -0.018 0.000 1.041 103 T HN 0.320 nan 8.240 nan 0.000 0.562 104 K N 0.518 120.822 120.400 -0.160 0.000 3.129 104 K HA -0.147 4.173 4.320 0.000 0.000 0.273 104 K C -0.413 175.949 176.600 -0.397 0.000 1.123 104 K CA 0.368 56.280 56.287 -0.625 0.000 0.800 104 K CB -1.631 30.501 32.500 -0.612 0.000 1.238 104 K HN 0.507 nan 8.250 nan 0.000 0.492 105 N N 0.711 119.423 118.700 0.019 0.000 2.392 105 N HA 0.251 4.991 4.740 0.000 0.000 0.283 105 N C 0.307 175.915 175.510 0.165 0.000 1.003 105 N CA -0.529 52.565 53.050 0.074 0.000 0.892 105 N CB 1.193 39.695 38.487 0.025 0.000 1.193 105 N HN 0.304 nan 8.380 nan 0.000 0.487 106 c N 0.199 118.800 118.600 0.002 0.000 3.125 106 c HA 0.336 4.906 4.570 0.000 0.000 0.284 106 c C 0.716 174.842 174.090 0.060 0.000 1.386 106 c CA -0.615 55.535 56.329 -0.299 0.000 1.763 106 c CB -1.777 39.919 42.510 -1.356 0.000 2.377 106 c HN 0.539 nan 8.230 nan 0.000 0.620 107 T N 3.074 117.651 114.554 0.039 0.000 2.891 107 T HA 0.219 4.569 4.350 0.000 0.000 0.296 107 T C -0.440 174.241 174.700 -0.032 0.000 1.025 107 T CA 1.052 63.159 62.100 0.013 0.000 1.149 107 T CB 0.299 69.163 68.868 -0.005 0.000 1.007 107 T HN 0.509 nan 8.240 nan 0.000 0.528 108 L N 3.671 124.779 121.223 -0.191 0.000 2.342 108 L HA 0.715 5.056 4.340 0.000 0.000 0.271 108 L C -0.192 176.461 176.870 -0.361 0.000 1.008 108 L CA -0.295 54.305 54.840 -0.400 0.000 0.818 108 L CB 2.100 43.574 42.059 -0.976 0.000 1.296 108 L HN 0.705 nan 8.230 nan 0.000 0.427 109 S N 4.223 119.711 115.700 -0.354 0.000 2.526 109 S HA 0.816 5.286 4.470 0.000 0.000 0.293 109 S C -0.745 173.516 174.600 -0.564 0.000 1.092 109 S CA -0.670 57.258 58.200 -0.453 0.000 0.980 109 S CB 1.251 64.308 63.200 -0.239 0.000 1.048 109 S HN 0.532 nan 8.310 nan 0.000 0.483 110 I N 2.635 122.788 120.570 -0.694 0.000 2.468 110 I HA 0.475 4.645 4.170 0.000 0.000 0.285 110 I C -0.146 175.664 176.117 -0.512 0.000 1.039 110 I CA -0.818 60.009 61.300 -0.789 0.000 1.074 110 I CB 2.060 39.465 38.000 -0.991 0.000 1.228 110 I HN 0.835 nan 8.210 nan 0.000 0.436 111 R N 3.717 124.011 120.500 -0.343 0.000 2.598 111 R HA 0.499 4.840 4.340 0.000 0.000 0.279 111 R C -0.262 175.956 176.300 -0.137 0.000 0.984 111 R CA -0.422 55.553 56.100 -0.207 0.000 0.999 111 R CB 1.082 31.309 30.300 -0.122 0.000 1.114 111 R HN 0.577 nan 8.270 nan 0.000 0.493 112 D N 1.269 121.611 120.400 -0.097 0.000 2.697 112 D HA -0.199 4.441 4.640 0.000 0.000 0.238 112 D C -0.747 175.521 176.300 -0.054 0.000 1.152 112 D CA 1.018 54.986 54.000 -0.054 0.000 0.666 112 D CB -0.807 39.979 40.800 -0.023 0.000 1.037 112 D HN 0.917 nan 8.370 nan 0.000 0.423 113 A N 1.535 124.300 122.820 -0.092 0.000 2.567 113 A HA 0.428 4.748 4.320 0.000 0.000 0.240 113 A C 0.761 178.333 177.584 -0.020 0.000 1.053 113 A CA 0.539 52.526 52.037 -0.083 0.000 0.755 113 A CB 0.414 19.342 19.000 -0.119 0.000 0.978 113 A HN 0.438 nan 8.150 nan 0.000 0.507 114 R N 1.544 122.055 120.500 0.019 0.000 2.873 114 R HA 0.498 4.838 4.340 0.000 0.000 0.264 114 R C 0.870 177.201 176.300 0.051 0.000 1.026 114 R CA -0.968 55.157 56.100 0.041 0.000 1.002 114 R CB 0.668 31.007 30.300 0.066 0.000 1.174 114 R HN 0.723 nan 8.270 nan 0.000 0.488 115 M N 0.883 120.512 119.600 0.048 0.000 2.202 115 M HA -0.145 4.335 4.480 0.000 0.000 0.262 115 M C 1.604 177.945 176.300 0.069 0.000 1.063 115 M CA 1.808 57.138 55.300 0.050 0.000 1.097 115 M CB -0.253 32.373 32.600 0.043 0.000 1.382 115 M HN 0.771 nan 8.290 nan 0.000 0.413 116 S N -1.033 114.719 115.700 0.088 0.000 2.442 116 S HA -0.123 4.347 4.470 0.000 0.000 0.236 116 S C 1.455 176.121 174.600 0.110 0.000 1.007 116 S CA 1.290 59.557 58.200 0.111 0.000 0.965 116 S CB -0.626 62.659 63.200 0.142 0.000 0.773 116 S HN 0.464 nan 8.310 nan 0.000 0.504 117 D N 2.401 122.885 120.400 0.141 0.000 2.317 117 D HA 0.259 4.899 4.640 0.000 0.000 0.211 117 D C 0.963 177.393 176.300 0.218 0.000 0.966 117 D CA 0.730 54.869 54.000 0.230 0.000 0.876 117 D CB -0.453 40.489 40.800 0.236 0.000 0.927 117 D HN 0.594 nan 8.370 nan 0.000 0.519 118 A N 0.365 123.255 122.820 0.117 0.000 2.531 118 A HA 0.488 4.808 4.320 0.000 0.000 0.236 118 A C 1.005 178.624 177.584 0.059 0.000 1.062 118 A CA 0.924 53.019 52.037 0.096 0.000 0.760 118 A CB 0.185 19.217 19.000 0.053 0.000 0.995 118 A HN 0.304 nan 8.150 nan 0.000 0.501 119 G N 1.281 110.124 108.800 0.072 0.000 2.362 119 G HA2 0.323 4.283 3.960 0.000 0.000 0.288 119 G HA3 0.323 4.283 3.960 0.000 0.000 0.288 119 G C -0.997 173.879 174.900 -0.040 0.000 1.305 119 G CA -1.027 44.038 45.100 -0.059 0.000 0.910 119 G HN 0.832 nan 8.290 nan 0.000 0.518 120 R N -0.573 119.837 120.500 -0.150 0.000 2.428 120 R HA 0.649 4.989 4.340 0.000 0.000 0.294 120 R C -1.223 174.984 176.300 -0.154 0.000 1.000 120 R CA -0.422 55.669 56.100 -0.015 0.000 0.960 120 R CB 1.226 31.550 30.300 0.041 0.000 1.076 120 R HN 0.498 nan 8.270 nan 0.000 0.475 121 Y N 1.908 122.338 120.300 0.217 0.000 2.545 121 Y HA 0.466 5.016 4.550 0.000 0.000 0.348 121 Y C -0.374 175.854 175.900 0.546 0.000 1.002 121 Y CA -1.072 57.222 58.100 0.324 0.000 1.039 121 Y CB 1.598 40.227 38.460 0.282 0.000 1.271 121 Y HN 0.488 nan 8.280 nan 0.000 0.467 122 F N 0.272 120.579 119.950 0.594 0.000 2.599 122 F HA 0.737 5.264 4.527 0.000 0.000 0.311 122 F C -1.813 174.092 175.800 0.176 0.000 1.076 122 F CA -1.786 56.446 58.000 0.386 0.000 0.937 122 F CB 1.207 40.310 39.000 0.173 0.000 1.282 122 F HN 0.320 nan 8.300 nan 0.000 0.460 123 F N 3.182 122.927 119.950 -0.340 0.000 2.397 123 F HA 0.706 5.233 4.527 -0.000 0.000 0.331 123 F C -0.373 175.411 175.800 -0.027 0.000 1.090 123 F CA -0.744 56.757 58.000 -0.831 0.000 1.065 123 F CB 1.280 39.480 39.000 -1.334 0.000 1.184 123 F HN 0.804 nan 8.300 nan 0.000 0.499 124 R N 6.171 126.164 120.500 -0.846 0.000 2.628 124 R HA 0.631 4.971 4.340 0.000 0.000 0.288 124 R C -1.631 174.247 176.300 -0.704 0.000 0.980 124 R CA -0.948 54.945 56.100 -0.345 0.000 0.891 124 R CB 1.616 31.892 30.300 -0.041 0.000 1.188 124 R HN 0.819 nan 8.270 nan 0.000 0.450 125 M N 0.754 120.228 119.600 -0.209 0.000 2.598 125 M HA 0.585 5.065 4.480 0.000 0.000 0.317 125 M C -1.317 175.021 176.300 0.063 0.000 1.179 125 M CA -0.113 55.105 55.300 -0.138 0.000 0.936 125 M CB 2.195 34.843 32.600 0.080 0.000 1.713 125 M HN 0.537 nan 8.290 nan 0.000 0.460 126 E N 0.749 121.001 120.200 0.087 0.000 2.308 126 E HA 0.534 4.884 4.350 0.000 0.000 0.275 126 E C -1.760 174.865 176.600 0.041 0.000 0.890 126 E CA -0.800 55.675 56.400 0.124 0.000 0.754 126 E CB 2.317 32.172 29.700 0.257 0.000 1.207 126 E HN 0.712 nan 8.360 nan 0.000 0.426 127 K N 2.572 122.979 120.400 0.011 0.000 2.731 127 K HA 0.383 4.703 4.320 0.000 0.000 0.257 127 K C 0.163 176.777 176.600 0.024 0.000 1.032 127 K CA 0.336 56.599 56.287 -0.041 0.000 0.983 127 K CB 0.867 33.277 32.500 -0.151 0.000 1.248 127 K HN 0.758 nan 8.250 nan 0.000 0.484 128 G N 3.686 112.518 108.800 0.054 0.000 2.591 128 G HA2 -0.409 3.551 3.960 0.000 0.000 0.298 128 G HA3 -0.409 3.551 3.960 0.000 0.000 0.298 128 G C 0.500 175.452 174.900 0.086 0.000 1.195 128 G CA 0.583 45.726 45.100 0.072 0.000 0.989 128 G HN 0.764 nan 8.290 nan 0.000 0.551 129 N N 0.500 119.248 118.700 0.081 0.000 2.461 129 N HA 0.188 4.928 4.740 0.000 0.000 0.188 129 N C 0.685 176.259 175.510 0.106 0.000 1.134 129 N CA -0.112 52.991 53.050 0.087 0.000 0.878 129 N CB 0.123 38.657 38.487 0.077 0.000 0.972 129 N HN 0.460 nan 8.380 nan 0.000 0.456 130 I N 1.346 121.982 120.570 0.110 0.000 2.416 130 I HA 0.123 4.293 4.170 0.000 0.000 0.288 130 I C 0.101 176.309 176.117 0.152 0.000 1.051 130 I CA 0.031 61.423 61.300 0.154 0.000 1.375 130 I CB 0.898 38.973 38.000 0.125 0.000 1.407 130 I HN -0.068 nan 8.210 nan 0.000 0.516 131 K N 7.001 127.520 120.400 0.199 0.000 2.535 131 K HA 0.401 4.721 4.320 0.000 0.000 0.251 131 K C -2.110 174.612 176.600 0.204 0.000 0.942 131 K CA -0.735 55.642 56.287 0.149 0.000 0.798 131 K CB 2.209 34.752 32.500 0.072 0.000 1.267 131 K HN 0.673 nan 8.250 nan 0.000 0.434 132 W N 4.888 126.107 121.300 -0.135 0.000 3.624 132 W HA 0.350 5.010 4.660 -0.000 0.000 0.312 132 W C -1.697 174.630 176.519 -0.320 0.000 1.203 132 W CA -0.552 56.595 57.345 -0.329 0.000 1.225 132 W CB 1.725 30.897 29.460 -0.480 0.000 1.321 132 W HN 0.554 nan 8.180 nan 0.000 0.506 133 N N 4.652 122.874 118.700 -0.797 0.000 2.426 133 N HA 0.152 4.892 4.740 0.000 0.000 0.257 133 N C -0.817 174.332 175.510 -0.602 0.000 1.002 133 N CA -0.178 52.591 53.050 -0.468 0.000 0.942 133 N CB 0.731 38.874 38.487 -0.573 0.000 1.112 133 N HN 0.270 nan 8.380 nan 0.000 0.499 134 Y N 1.848 122.168 120.300 0.033 0.000 2.851 134 Y HA 0.045 4.595 4.550 0.000 0.000 0.369 134 Y C 1.794 177.677 175.900 -0.029 0.000 1.226 134 Y CA -0.304 57.905 58.100 0.181 0.000 1.949 134 Y CB -0.130 38.557 38.460 0.379 0.000 2.059 134 Y HN 0.413 nan 8.280 nan 0.000 0.420 135 K N -1.153 119.004 120.400 -0.405 0.000 2.555 135 K HA -0.085 4.235 4.320 0.000 0.000 0.193 135 K C -0.015 176.293 176.600 -0.488 0.000 1.032 135 K CA 1.092 57.039 56.287 -0.566 0.000 1.004 135 K CB -0.200 31.766 32.500 -0.891 0.000 0.804 135 K HN 0.543 nan 8.250 nan 0.000 0.496 136 Y N 1.003 121.372 120.300 0.116 0.000 2.449 136 Y HA 0.178 4.729 4.550 0.000 0.000 0.254 136 Y C 0.121 176.132 175.900 0.184 0.000 1.140 136 Y CA -0.485 57.694 58.100 0.132 0.000 1.272 136 Y CB 0.728 39.276 38.460 0.147 0.000 1.114 136 Y HN 0.067 nan 8.280 nan 0.000 0.525 137 D N 0.911 121.506 120.400 0.326 0.000 2.739 137 D HA 0.124 4.764 4.640 0.000 0.000 0.335 137 D C -0.517 175.973 176.300 0.315 0.000 1.216 137 D CA -0.011 54.175 54.000 0.311 0.000 0.808 137 D CB 0.515 41.522 40.800 0.344 0.000 1.121 137 D HN 0.354 nan 8.370 nan 0.000 0.499 138 Q N 0.477 120.447 119.800 0.282 0.000 2.260 138 Q HA 0.441 4.781 4.340 0.000 0.000 0.238 138 Q C -0.355 175.832 176.000 0.312 0.000 0.948 138 Q CA -0.716 55.291 55.803 0.339 0.000 0.895 138 Q CB 2.140 31.044 28.738 0.276 0.000 1.218 138 Q HN 0.195 nan 8.270 nan 0.000 0.470 139 L N 0.734 122.182 121.223 0.375 0.000 2.282 139 L HA 0.332 4.672 4.340 0.000 0.000 0.288 139 L C -0.700 176.315 176.870 0.243 0.000 1.033 139 L CA 0.167 55.163 54.840 0.259 0.000 0.807 139 L CB 1.807 43.975 42.059 0.181 0.000 1.209 139 L HN 0.502 nan 8.230 nan 0.000 0.423 140 S N 4.409 120.205 115.700 0.159 0.000 2.422 140 S HA 0.614 5.084 4.470 0.000 0.000 0.308 140 S C -0.745 173.919 174.600 0.106 0.000 1.097 140 S CA -0.597 57.685 58.200 0.136 0.000 1.099 140 S CB 0.545 63.802 63.200 0.095 0.000 0.976 140 S HN 0.454 nan 8.310 nan 0.000 0.471 141 V N 7.069 127.068 119.914 0.141 0.000 2.370 141 V HA 0.461 4.581 4.120 0.000 0.000 0.279 141 V C -0.175 175.958 176.094 0.064 0.000 1.029 141 V CA -0.858 61.489 62.300 0.078 0.000 0.870 141 V CB 1.259 33.141 31.823 0.098 0.000 0.984 141 V HN 0.814 nan 8.190 nan 0.000 0.451 142 N N 3.658 122.373 118.700 0.026 0.000 2.342 142 N HA 0.572 5.312 4.740 0.000 0.000 0.293 142 N C -1.102 174.412 175.510 0.006 0.000 1.026 142 N CA -0.351 52.712 53.050 0.022 0.000 0.857 142 N CB 2.662 41.160 38.487 0.018 0.000 1.256 142 N HN 0.356 nan 8.380 nan 0.000 0.484 143 V N 1.785 121.705 119.914 0.011 0.000 2.409 143 V HA 0.381 4.501 4.120 0.000 0.000 0.291 143 V C 0.492 176.589 176.094 0.006 0.000 1.020 143 V CA -0.499 61.802 62.300 0.002 0.000 0.848 143 V CB 1.609 33.436 31.823 0.006 0.000 0.990 143 V HN 0.616 nan 8.190 nan 0.000 0.430 144 T N 0.000 114.554 114.554 0.001 0.000 3.816 144 T HA 0.000 4.350 4.350 0.000 0.000 0.228 144 T CA 0.000 62.102 62.100 0.003 0.000 1.349 144 T CB 0.000 68.869 68.868 0.001 0.000 0.612 144 T HN 0.000 nan 8.240 nan 0.000 0.658