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 1y55_1_X DATA FIRST_RESID 3 DATA SEQUENCE KCSLTGKWTN NLGSIMTIRA VNSRGEFTGT YLTAVADNPG NITLSPLLGI DATA SEQUENCE QHKRASQPTF GFTVHWNFSE STTVFTGQCF IDRNGKEVLK TMWLLRSSVN DATA SEQUENCE DISYDWKATR VGYNNFTRLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.624 176.600 0.041 0.000 0.988 3 K CA 0.000 56.310 56.287 0.038 0.000 0.838 3 K CB 0.000 32.519 32.500 0.032 0.000 1.064 4 C N 2.855 122.186 119.300 0.051 0.000 2.624 4 C HA 0.445 4.905 4.460 0.000 0.000 0.397 4 C C 0.516 175.526 174.990 0.033 0.000 1.331 4 C CA 0.184 59.240 59.018 0.063 0.000 1.716 4 C CB -0.758 27.026 27.740 0.073 0.000 2.452 4 C HN 0.601 nan 8.230 nan 0.000 0.586 5 S N 3.698 119.413 115.700 0.025 0.000 2.501 5 S HA 0.506 4.976 4.470 0.000 0.000 0.301 5 S C 0.639 175.215 174.600 -0.040 0.000 1.096 5 S CA -0.755 57.429 58.200 -0.027 0.000 1.063 5 S CB 0.836 64.021 63.200 -0.024 0.000 1.042 5 S HN 0.566 nan 8.310 nan 0.000 0.494 6 L N 3.432 124.516 121.223 -0.232 0.000 2.291 6 L HA 0.130 4.470 4.340 0.000 0.000 0.214 6 L C 1.465 178.293 176.870 -0.070 0.000 1.120 6 L CA 1.097 55.741 54.840 -0.328 0.000 0.799 6 L CB -1.339 40.120 42.059 -0.999 0.000 0.925 6 L HN 0.712 nan 8.230 nan 0.000 0.446 7 T N 0.762 115.236 114.554 -0.134 0.000 2.867 7 T HA 0.367 4.717 4.350 0.000 0.000 0.290 7 T C 0.665 175.333 174.700 -0.054 0.000 1.025 7 T CA 1.015 63.064 62.100 -0.084 0.000 1.146 7 T CB -0.213 68.611 68.868 -0.073 0.000 1.024 7 T HN 0.651 nan 8.240 nan 0.000 0.519 8 G N 2.723 111.474 108.800 -0.081 0.000 2.331 8 G HA2 0.068 4.028 3.960 0.000 0.000 0.402 8 G HA3 0.068 4.028 3.960 0.000 0.000 0.402 8 G C -1.521 173.259 174.900 -0.199 0.000 1.275 8 G CA -1.080 43.907 45.100 -0.189 0.000 1.003 8 G HN 0.683 nan 8.290 nan 0.000 0.500 9 K N -0.667 119.537 120.400 -0.328 0.000 2.164 9 K HA 0.633 4.953 4.320 0.000 0.000 0.258 9 K C -1.270 175.096 176.600 -0.390 0.000 0.951 9 K CA -0.396 55.760 56.287 -0.219 0.000 0.844 9 K CB 1.807 34.219 32.500 -0.147 0.000 1.099 9 K HN 0.466 nan 8.250 nan 0.000 0.435 10 W N 0.360 121.620 121.300 -0.067 0.000 3.033 10 W HA 0.492 5.152 4.660 -0.000 0.000 0.336 10 W C -0.017 176.550 176.519 0.080 0.000 1.173 10 W CA -0.415 56.945 57.345 0.025 0.000 1.185 10 W CB 1.589 31.068 29.460 0.032 0.000 1.425 10 W HN 0.638 nan 8.180 nan 0.000 0.536 11 T N 0.971 115.738 114.554 0.355 0.000 2.908 11 T HA 0.634 4.984 4.350 0.000 0.000 0.290 11 T C -0.314 174.470 174.700 0.140 0.000 1.034 11 T CA -0.831 61.387 62.100 0.196 0.000 1.010 11 T CB 0.851 69.769 68.868 0.085 0.000 1.068 11 T HN 0.455 nan 8.240 nan 0.000 0.481 12 N N 0.134 118.762 118.700 -0.120 0.000 2.592 12 N HA 0.265 5.005 4.740 0.000 0.000 0.292 12 N C 0.903 176.328 175.510 -0.142 0.000 1.260 12 N CA -0.687 52.142 53.050 -0.368 0.000 0.910 12 N CB 0.544 38.398 38.487 -1.055 0.000 1.257 12 N HN 0.533 nan 8.380 nan 0.000 0.569 13 N N -0.153 118.478 118.700 -0.116 0.000 2.443 13 N HA -0.116 4.624 4.740 0.000 0.000 0.184 13 N C 0.879 176.374 175.510 -0.024 0.000 1.037 13 N CA 0.891 53.929 53.050 -0.019 0.000 0.896 13 N CB -0.234 38.278 38.487 0.042 0.000 0.959 13 N HN 0.574 nan 8.380 nan 0.000 0.442 14 L N -0.780 120.413 121.223 -0.050 0.000 2.558 14 L HA 0.255 4.595 4.340 0.000 0.000 0.225 14 L C 1.453 178.316 176.870 -0.012 0.000 1.128 14 L CA 0.470 55.296 54.840 -0.023 0.000 0.868 14 L CB -0.184 41.867 42.059 -0.013 0.000 1.006 14 L HN 0.365 nan 8.230 nan 0.000 0.454 15 G N -0.655 108.133 108.800 -0.021 0.000 2.175 15 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 15 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 15 G C 0.360 175.254 174.900 -0.010 0.000 0.982 15 G CA 0.205 45.299 45.100 -0.010 0.000 0.641 15 G HN 0.298 nan 8.290 nan 0.000 0.527 16 S N 0.023 115.717 115.700 -0.011 0.000 2.579 16 S HA 0.586 5.056 4.470 0.000 0.000 0.275 16 S C 0.491 175.046 174.600 -0.076 0.000 1.345 16 S CA 0.269 58.459 58.200 -0.016 0.000 1.031 16 S CB 1.028 64.271 63.200 0.071 0.000 0.892 16 S HN 0.429 nan 8.310 nan 0.000 0.529 17 I N 2.572 123.059 120.570 -0.139 0.000 2.509 17 I HA 0.477 4.647 4.170 0.000 0.000 0.293 17 I C -0.226 175.727 176.117 -0.273 0.000 1.020 17 I CA -0.546 60.688 61.300 -0.111 0.000 1.088 17 I CB 1.596 39.566 38.000 -0.049 0.000 1.267 17 I HN 0.593 nan 8.210 nan 0.000 0.430 18 M N 3.325 122.825 119.600 -0.168 0.000 2.572 18 M HA 0.691 5.172 4.480 0.000 0.000 0.299 18 M C -1.371 174.902 176.300 -0.044 0.000 1.205 18 M CA -0.425 54.751 55.300 -0.206 0.000 0.876 18 M CB 2.401 34.798 32.600 -0.338 0.000 1.728 18 M HN 0.289 nan 8.290 nan 0.000 0.458 19 T N 3.292 117.811 114.554 -0.058 0.000 2.840 19 T HA 0.663 5.014 4.350 0.000 0.000 0.287 19 T C -0.608 174.057 174.700 -0.059 0.000 0.991 19 T CA -0.446 61.633 62.100 -0.035 0.000 0.964 19 T CB 1.001 69.848 68.868 -0.034 0.000 0.954 19 T HN 0.590 nan 8.240 nan 0.000 0.438 20 I N 3.084 123.616 120.570 -0.063 0.000 2.441 20 I HA 0.484 4.654 4.170 0.000 0.000 0.295 20 I C 0.747 176.824 176.117 -0.066 0.000 0.994 20 I CA -0.989 60.247 61.300 -0.106 0.000 1.144 20 I CB 1.860 39.692 38.000 -0.280 0.000 1.314 20 I HN 0.395 nan 8.210 nan 0.000 0.445 21 R N 3.119 123.605 120.500 -0.023 0.000 2.542 21 R HA 0.657 4.997 4.340 0.000 0.000 0.227 21 R C 0.056 176.353 176.300 -0.005 0.000 1.257 21 R CA -0.813 55.281 56.100 -0.011 0.000 1.053 21 R CB 0.309 30.613 30.300 0.007 0.000 1.463 21 R HN 0.678 nan 8.270 nan 0.000 0.550 22 A N 0.871 123.694 122.820 0.005 0.000 2.498 22 A HA 0.201 4.521 4.320 0.000 0.000 0.239 22 A C -0.053 177.558 177.584 0.045 0.000 1.068 22 A CA -0.221 51.821 52.037 0.009 0.000 0.766 22 A CB 0.193 19.197 19.000 0.007 0.000 1.003 22 A HN 0.309 nan 8.150 nan 0.000 0.497 23 V N 4.595 124.532 119.914 0.038 0.000 2.432 23 V HA 0.185 4.305 4.120 0.000 0.000 0.275 23 V C 0.583 176.713 176.094 0.060 0.000 1.043 23 V CA -0.588 61.764 62.300 0.086 0.000 0.925 23 V CB 0.655 32.512 31.823 0.056 0.000 0.985 23 V HN 1.103 nan 8.190 nan 0.000 0.466 24 N N 3.740 122.478 118.700 0.064 0.000 2.374 24 N HA 0.144 4.885 4.740 0.000 0.000 0.284 24 N C 1.076 176.604 175.510 0.031 0.000 1.280 24 N CA -0.134 52.937 53.050 0.035 0.000 0.963 24 N CB 0.267 38.767 38.487 0.022 0.000 1.141 24 N HN 0.320 nan 8.380 nan 0.000 0.565 25 S N -0.864 114.846 115.700 0.018 0.000 2.399 25 S HA -0.010 4.460 4.470 0.000 0.000 0.231 25 S C 1.513 176.121 174.600 0.012 0.000 1.022 25 S CA 0.584 58.792 58.200 0.014 0.000 0.983 25 S CB -0.185 63.020 63.200 0.008 0.000 0.803 25 S HN 0.416 nan 8.310 nan 0.000 0.480 26 R N 0.283 120.787 120.500 0.007 0.000 2.299 26 R HA 0.152 4.492 4.340 0.000 0.000 0.197 26 R C 1.627 177.925 176.300 -0.003 0.000 0.971 26 R CA 0.708 56.804 56.100 -0.007 0.000 1.030 26 R CB -0.613 29.677 30.300 -0.018 0.000 0.932 26 R HN 0.525 nan 8.270 nan 0.000 0.477 27 G N 1.237 110.057 108.800 0.033 0.000 2.175 27 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 27 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 27 G C -0.212 174.765 174.900 0.129 0.000 0.982 27 G CA -0.001 45.148 45.100 0.083 0.000 0.641 27 G HN 0.395 nan 8.290 nan 0.000 0.527 28 E N -0.257 119.972 120.200 0.048 0.000 2.366 28 E HA 0.587 4.937 4.350 0.000 0.000 0.266 28 E C 0.044 176.688 176.600 0.073 0.000 1.051 28 E CA -0.016 56.362 56.400 -0.036 0.000 0.884 28 E CB 0.545 30.203 29.700 -0.071 0.000 1.006 28 E HN 0.653 nan 8.360 nan 0.000 0.417 29 F N -1.369 118.561 119.950 -0.034 0.000 2.631 29 F HA 0.601 5.128 4.527 -0.000 0.000 0.308 29 F C -0.532 175.227 175.800 -0.068 0.000 1.097 29 F CA -0.994 56.971 58.000 -0.059 0.000 0.952 29 F CB 1.595 40.541 39.000 -0.089 0.000 1.307 29 F HN 0.243 nan 8.300 nan 0.000 0.450 30 T N 0.086 114.715 114.554 0.125 0.000 2.927 30 T HA 0.923 5.273 4.350 0.000 0.000 0.286 30 T C -0.358 174.391 174.700 0.082 0.000 1.040 30 T CA -0.032 62.095 62.100 0.046 0.000 1.010 30 T CB 1.537 70.401 68.868 -0.007 0.000 1.177 30 T HN 1.537 nan 8.240 nan 0.000 0.546 31 G N 0.422 109.234 108.800 0.020 0.000 2.341 31 G HA2 0.530 4.490 3.960 0.000 0.000 0.299 31 G HA3 0.530 4.490 3.960 0.000 0.000 0.299 31 G C -0.881 174.015 174.900 -0.006 0.000 1.274 31 G CA 0.037 45.133 45.100 -0.006 0.000 0.853 31 G HN 1.033 nan 8.290 nan 0.000 0.493 32 T N -2.848 111.705 114.554 -0.001 0.000 2.906 32 T HA 0.716 5.066 4.350 0.000 0.000 0.295 32 T C -1.753 172.999 174.700 0.087 0.000 1.075 32 T CA -0.720 61.409 62.100 0.049 0.000 1.005 32 T CB 2.458 71.356 68.868 0.049 0.000 1.136 32 T HN 1.077 nan 8.240 nan 0.000 0.498 33 Y N 1.263 121.582 120.300 0.031 0.000 2.354 33 Y HA 0.648 5.198 4.550 -0.000 0.000 0.330 33 Y C -1.617 174.413 175.900 0.217 0.000 1.011 33 Y CA -1.526 56.633 58.100 0.099 0.000 1.099 33 Y CB 1.828 40.326 38.460 0.063 0.000 1.179 33 Y HN 0.800 nan 8.280 nan 0.000 0.442 34 L N 6.320 127.644 121.223 0.169 0.000 2.313 34 L HA 0.428 4.768 4.340 0.000 0.000 0.273 34 L C -0.099 176.920 176.870 0.248 0.000 1.028 34 L CA -0.092 54.883 54.840 0.225 0.000 0.871 34 L CB 0.985 43.094 42.059 0.083 0.000 1.242 34 L HN 0.688 nan 8.230 nan 0.000 0.434 35 T N 2.875 117.725 114.554 0.494 0.000 2.919 35 T HA 0.403 4.753 4.350 0.000 0.000 0.302 35 T C 1.314 176.096 174.700 0.135 0.000 1.031 35 T CA 0.310 62.649 62.100 0.398 0.000 1.127 35 T CB 1.190 70.264 68.868 0.343 0.000 0.952 35 T HN 0.767 nan 8.240 nan 0.000 0.540 36 A N 4.368 127.240 122.820 0.087 0.000 2.067 36 A HA 0.345 4.665 4.320 0.000 0.000 0.217 36 A C 0.899 178.473 177.584 -0.016 0.000 1.156 36 A CA 1.064 53.112 52.037 0.019 0.000 0.683 36 A CB -0.260 18.747 19.000 0.013 0.000 0.808 36 A HN 1.014 nan 8.150 nan 0.000 0.455 37 V N -5.294 114.605 119.914 -0.025 0.000 3.040 37 V HA 0.957 5.077 4.120 0.000 0.000 0.312 37 V C -0.463 175.564 176.094 -0.113 0.000 1.115 37 V CA -0.552 61.710 62.300 -0.062 0.000 0.998 37 V CB 1.126 32.918 31.823 -0.051 0.000 1.042 37 V HN 1.085 nan 8.190 nan 0.000 0.433 38 A N 1.202 123.955 122.820 -0.112 0.000 2.586 38 A HA 0.638 4.958 4.320 0.000 0.000 0.290 38 A C 0.132 177.662 177.584 -0.089 0.000 1.086 38 A CA -0.031 51.930 52.037 -0.126 0.000 0.665 38 A CB 1.134 20.104 19.000 -0.050 0.000 1.279 38 A HN 0.747 nan 8.150 nan 0.000 0.423 39 D N 0.638 120.985 120.400 -0.088 0.000 2.149 39 D HA -0.083 4.557 4.640 0.000 0.000 0.198 39 D C -0.159 176.119 176.300 -0.037 0.000 0.990 39 D CA 1.500 55.463 54.000 -0.061 0.000 0.839 39 D CB 0.098 40.857 40.800 -0.069 0.000 0.948 39 D HN 0.462 nan 8.370 nan 0.000 0.460 40 N N 0.507 119.197 118.700 -0.017 0.000 2.804 40 N HA 0.121 4.862 4.740 0.000 0.000 0.251 40 N C -2.050 173.425 175.510 -0.058 0.000 1.250 40 N CA -0.937 52.102 53.050 -0.019 0.000 0.820 40 N CB 2.322 40.815 38.487 0.010 0.000 1.156 40 N HN 0.033 nan 8.380 nan 0.000 0.512 41 P HA -0.070 nan 4.420 nan 0.000 0.222 41 P C 1.389 178.597 177.300 -0.153 0.000 1.147 41 P CA 0.787 63.808 63.100 -0.132 0.000 0.790 41 P CB 0.299 31.943 31.700 -0.093 0.000 0.780 42 G N 0.207 108.944 108.800 -0.104 0.000 2.498 42 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 42 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 42 G C 1.349 176.180 174.900 -0.116 0.000 1.119 42 G CA 0.333 45.377 45.100 -0.092 0.000 0.766 42 G HN 0.251 nan 8.290 nan 0.000 0.552 43 N N -0.040 118.566 118.700 -0.156 0.000 2.299 43 N HA 0.149 4.889 4.740 0.000 0.000 0.187 43 N C 0.614 175.823 175.510 -0.502 0.000 1.099 43 N CA -0.233 52.717 53.050 -0.166 0.000 0.867 43 N CB 0.497 38.993 38.487 0.017 0.000 0.974 43 N HN 0.270 nan 8.380 nan 0.000 0.477 44 I N 1.720 121.847 120.570 -0.739 0.000 2.683 44 I HA -0.070 4.100 4.170 0.000 0.000 0.286 44 I C 0.673 176.432 176.117 -0.598 0.000 1.175 44 I CA 0.509 61.072 61.300 -1.229 0.000 1.429 44 I CB 0.317 37.913 38.000 -0.673 0.000 1.371 44 I HN 0.061 nan 8.210 nan 0.000 0.569 45 T N 4.202 118.499 114.554 -0.428 0.000 2.906 45 T HA 0.467 4.817 4.350 0.000 0.000 0.295 45 T C -0.467 174.379 174.700 0.242 0.000 1.075 45 T CA -1.023 61.097 62.100 0.033 0.000 1.005 45 T CB 1.547 70.506 68.868 0.152 0.000 1.136 45 T HN 0.308 nan 8.240 nan 0.000 0.498 46 L N 2.242 123.579 121.223 0.191 0.000 2.578 46 L HA 0.423 4.763 4.340 0.000 0.000 0.279 46 L C -0.098 176.940 176.870 0.279 0.000 1.227 46 L CA 1.154 56.128 54.840 0.223 0.000 0.900 46 L CB 0.033 42.172 42.059 0.133 0.000 1.144 46 L HN 0.894 nan 8.230 nan 0.000 0.496 47 S N 5.803 121.686 115.700 0.304 0.000 2.548 47 S HA 0.654 5.124 4.470 0.000 0.000 0.286 47 S C -2.687 171.979 174.600 0.111 0.000 1.098 47 S CA -0.963 57.380 58.200 0.238 0.000 0.930 47 S CB 2.079 65.446 63.200 0.278 0.000 1.070 47 S HN 0.564 nan 8.310 nan 0.000 0.480 48 P HA 0.492 nan 4.420 nan 0.000 0.277 48 P C -1.345 175.932 177.300 -0.037 0.000 1.240 48 P CA -0.639 62.466 63.100 0.009 0.000 0.798 48 P CB 0.567 32.257 31.700 -0.016 0.000 0.979 49 L N 0.902 122.108 121.223 -0.028 0.000 2.371 49 L HA 0.889 5.230 4.340 0.000 0.000 0.262 49 L C -1.374 175.470 176.870 -0.044 0.000 1.006 49 L CA -1.089 53.737 54.840 -0.022 0.000 0.818 49 L CB 1.739 43.784 42.059 -0.023 0.000 1.354 49 L HN 0.162 nan 8.230 nan 0.000 0.415 50 L N 1.123 122.316 121.223 -0.050 0.000 2.493 50 L HA 1.013 5.353 4.340 0.000 0.000 0.265 50 L C -0.262 176.456 176.870 -0.254 0.000 0.954 50 L CA 0.449 55.189 54.840 -0.166 0.000 0.844 50 L CB 1.781 43.767 42.059 -0.121 0.000 1.302 50 L HN 1.083 nan 8.230 nan 0.000 0.405 51 G N 3.985 112.361 108.800 -0.706 0.000 2.663 51 G HA2 0.706 4.667 3.960 0.000 0.000 0.299 51 G HA3 0.706 4.667 3.960 0.000 0.000 0.299 51 G C -1.838 172.484 174.900 -0.964 0.000 1.372 51 G CA -0.576 44.057 45.100 -0.778 0.000 0.781 51 G HN 0.553 nan 8.290 nan 0.000 0.491 52 I N 0.343 120.673 120.570 -0.399 0.000 2.569 52 I HA 0.393 4.564 4.170 0.000 0.000 0.290 52 I C -0.412 175.888 176.117 0.304 0.000 1.088 52 I CA -0.842 60.416 61.300 -0.070 0.000 1.047 52 I CB 2.358 40.320 38.000 -0.064 0.000 1.237 52 I HN 0.752 nan 8.210 nan 0.000 0.421 53 Q N 3.261 123.306 119.800 0.407 0.000 2.297 53 Q HA 0.565 4.905 4.340 0.000 0.000 0.269 53 Q C -1.134 174.971 176.000 0.175 0.000 1.051 53 Q CA -0.935 55.101 55.803 0.387 0.000 0.869 53 Q CB 1.707 30.650 28.738 0.342 0.000 1.346 53 Q HN 0.515 nan 8.270 nan 0.000 0.457 54 H N 0.351 119.511 119.070 0.149 0.000 2.690 54 H HA 0.156 4.712 4.556 0.000 0.000 0.365 54 H C 0.328 175.702 175.328 0.077 0.000 1.142 54 H CA -0.051 56.052 56.048 0.090 0.000 1.417 54 H CB 1.049 30.850 29.762 0.064 0.000 1.446 54 H HN 0.564 nan 8.280 nan 0.000 0.599 55 K N 1.724 122.213 120.400 0.148 0.000 2.262 55 K HA 0.096 4.416 4.320 0.000 0.000 0.200 55 K C 1.839 178.490 176.600 0.085 0.000 1.058 55 K CA 0.436 56.779 56.287 0.093 0.000 0.974 55 K CB 0.299 32.833 32.500 0.057 0.000 0.910 55 K HN 0.493 nan 8.250 nan 0.000 0.484 56 R N 0.916 121.472 120.500 0.094 0.000 2.093 56 R HA 0.120 4.460 4.340 0.000 0.000 0.224 56 R C 0.896 177.233 176.300 0.063 0.000 1.101 56 R CA 0.380 56.521 56.100 0.069 0.000 0.979 56 R CB -0.077 30.262 30.300 0.066 0.000 0.877 56 R HN -0.001 nan 8.270 nan 0.000 0.441 57 A N 0.596 123.461 122.820 0.075 0.000 2.477 57 A HA 0.081 4.402 4.320 0.000 0.000 0.246 57 A C 0.984 178.596 177.584 0.046 0.000 1.078 57 A CA -0.023 52.043 52.037 0.048 0.000 0.770 57 A CB 0.628 19.644 19.000 0.027 0.000 1.011 57 A HN 0.183 nan 8.150 nan 0.000 0.494 58 S N 0.736 116.459 115.700 0.038 0.000 2.402 58 S HA -0.077 4.393 4.470 0.000 0.000 0.229 58 S C 0.821 175.443 174.600 0.038 0.000 1.021 58 S CA 1.388 59.612 58.200 0.041 0.000 0.974 58 S CB -0.087 63.140 63.200 0.045 0.000 0.800 58 S HN 0.756 nan 8.310 nan 0.000 0.484 59 Q N 1.074 120.884 119.800 0.017 0.000 2.965 59 Q HA 0.270 4.610 4.340 0.000 0.000 0.288 59 Q C -2.788 173.167 176.000 -0.076 0.000 0.974 59 Q CA -1.791 53.991 55.803 -0.036 0.000 0.849 59 Q CB 1.707 30.427 28.738 -0.031 0.000 1.280 59 Q HN 0.284 nan 8.270 nan 0.000 0.441 60 P HA 0.041 nan 4.420 nan 0.000 0.275 60 P C -0.154 177.172 177.300 0.044 0.000 1.228 60 P CA -0.020 63.109 63.100 0.048 0.000 0.786 60 P CB 1.229 33.020 31.700 0.152 0.000 0.927 61 T N 2.727 117.270 114.554 -0.019 0.000 2.849 61 T HA 0.561 4.911 4.350 0.000 0.000 0.284 61 T C 0.096 174.935 174.700 0.231 0.000 1.004 61 T CA 0.308 62.375 62.100 -0.054 0.000 1.021 61 T CB -0.060 68.714 68.868 -0.157 0.000 1.013 61 T HN 0.486 nan 8.240 nan 0.000 0.527 62 F N -2.212 117.821 119.950 0.138 0.000 2.773 62 F HA 0.781 5.308 4.527 -0.000 0.000 0.314 62 F C -0.455 175.455 175.800 0.184 0.000 1.160 62 F CA -1.356 56.771 58.000 0.212 0.000 0.920 62 F CB 1.032 40.175 39.000 0.239 0.000 1.323 62 F HN 0.815 nan 8.300 nan 0.000 0.457 63 G N 0.336 109.411 108.800 0.458 0.000 2.690 63 G HA2 0.755 4.715 3.960 0.000 0.000 0.293 63 G HA3 0.755 4.715 3.960 0.000 0.000 0.293 63 G C -2.213 172.953 174.900 0.444 0.000 1.399 63 G CA -0.852 44.428 45.100 0.301 0.000 0.890 63 G HN 1.300 nan 8.290 nan 0.000 0.485 64 F N -1.478 118.632 119.950 0.267 0.000 2.668 64 F HA 0.829 5.356 4.527 -0.000 0.000 0.309 64 F C -0.645 175.229 175.800 0.122 0.000 1.117 64 F CA -1.239 56.833 58.000 0.119 0.000 0.951 64 F CB 1.505 40.602 39.000 0.163 0.000 1.323 64 F HN 0.446 nan 8.300 nan 0.000 0.451 65 T N 2.053 116.746 114.554 0.233 0.000 2.797 65 T HA 0.623 4.973 4.350 0.000 0.000 0.279 65 T C -0.961 173.795 174.700 0.094 0.000 0.991 65 T CA -0.625 61.535 62.100 0.101 0.000 0.979 65 T CB 1.699 70.579 68.868 0.019 0.000 0.943 65 T HN 0.575 nan 8.240 nan 0.000 0.444 66 V N 3.568 123.434 119.914 -0.080 0.000 2.347 66 V HA 0.261 4.381 4.120 0.000 0.000 0.280 66 V C -0.101 175.631 176.094 -0.604 0.000 1.021 66 V CA -0.872 61.172 62.300 -0.426 0.000 0.847 66 V CB 0.683 31.950 31.823 -0.926 0.000 0.990 66 V HN 0.939 nan 8.190 nan 0.000 0.444 67 H N 4.700 123.486 119.070 -0.474 0.000 2.820 67 H HA 0.289 4.845 4.556 0.000 0.000 0.278 67 H C -0.621 174.474 175.328 -0.388 0.000 1.142 67 H CA -0.549 55.285 56.048 -0.357 0.000 1.346 67 H CB 0.236 29.896 29.762 -0.170 0.000 1.438 67 H HN 0.665 nan 8.280 nan 0.000 0.473 68 W N 4.777 125.848 121.300 -0.381 0.000 2.308 68 W HA 0.043 4.704 4.660 0.001 0.000 0.324 68 W C 0.774 177.007 176.519 -0.477 0.000 1.387 68 W CA -0.629 56.435 57.345 -0.469 0.000 1.250 68 W CB 0.415 29.401 29.460 -0.790 0.000 1.257 68 W HN 0.667 nan 8.180 nan 0.000 0.554 69 N N 2.033 120.796 118.700 0.105 0.000 2.398 69 N HA 0.008 4.748 4.740 0.000 0.000 0.188 69 N C 0.537 176.173 175.510 0.210 0.000 1.122 69 N CA 0.433 53.607 53.050 0.207 0.000 0.866 69 N CB -0.137 38.535 38.487 0.309 0.000 0.970 69 N HN 0.478 nan 8.380 nan 0.000 0.462 70 F N -2.063 117.962 119.950 0.125 0.000 2.781 70 F HA 0.505 5.033 4.527 0.000 0.000 0.322 70 F C 0.374 176.190 175.800 0.026 0.000 1.108 70 F CA -0.815 57.225 58.000 0.068 0.000 1.179 70 F CB -0.206 38.830 39.000 0.060 0.000 1.072 70 F HN -0.140 nan 8.300 nan 0.000 0.545 71 S N -0.917 114.581 115.700 -0.336 0.000 2.705 71 S HA 0.411 4.881 4.470 0.000 0.000 0.280 71 S C 0.037 174.519 174.600 -0.198 0.000 1.174 71 S CA -0.676 57.385 58.200 -0.231 0.000 0.823 71 S CB 1.559 64.562 63.200 -0.328 0.000 1.162 71 S HN 0.032 nan 8.310 nan 0.000 0.487 72 E N 0.922 121.040 120.200 -0.138 0.000 2.489 72 E HA 0.276 4.626 4.350 0.000 0.000 0.193 72 E C 0.047 176.585 176.600 -0.104 0.000 1.057 72 E CA 0.104 56.437 56.400 -0.113 0.000 0.866 72 E CB 0.193 29.849 29.700 -0.073 0.000 0.916 72 E HN 0.526 nan 8.360 nan 0.000 0.500 73 S N 0.269 115.909 115.700 -0.099 0.000 2.645 73 S HA 0.449 4.919 4.470 0.000 0.000 0.266 73 S C 0.288 174.951 174.600 0.105 0.000 1.258 73 S CA -0.258 57.932 58.200 -0.016 0.000 0.990 73 S CB 1.475 64.638 63.200 -0.061 0.000 0.967 73 S HN -0.054 nan 8.310 nan 0.000 0.556 74 T N 1.664 116.288 114.554 0.117 0.000 2.912 74 T HA 0.541 4.891 4.350 0.000 0.000 0.299 74 T C -0.804 173.968 174.700 0.120 0.000 1.052 74 T CA -0.562 61.568 62.100 0.050 0.000 0.996 74 T CB 1.776 70.629 68.868 -0.025 0.000 1.070 74 T HN 0.512 nan 8.240 nan 0.000 0.465 75 T N 2.214 116.813 114.554 0.076 0.000 2.856 75 T HA 0.690 5.040 4.350 0.000 0.000 0.283 75 T C -0.100 174.567 174.700 -0.054 0.000 1.008 75 T CA -0.723 61.401 62.100 0.041 0.000 0.997 75 T CB 1.339 70.270 68.868 0.106 0.000 0.992 75 T HN 0.615 nan 8.240 nan 0.000 0.454 76 V N 0.374 120.231 119.914 -0.094 0.000 2.628 76 V HA 0.858 4.978 4.120 0.000 0.000 0.306 76 V C -1.295 174.665 176.094 -0.223 0.000 1.045 76 V CA -1.022 61.223 62.300 -0.091 0.000 0.905 76 V CB 1.073 32.867 31.823 -0.048 0.000 0.997 76 V HN 0.713 nan 8.190 nan 0.000 0.436 77 F N 1.558 121.295 119.950 -0.355 0.000 2.532 77 F HA 0.811 5.338 4.527 -0.000 0.000 0.321 77 F C 0.448 176.068 175.800 -0.299 0.000 1.089 77 F CA -0.342 57.454 58.000 -0.339 0.000 0.926 77 F CB 2.415 40.957 39.000 -0.764 0.000 1.168 77 F HN 0.774 nan 8.300 nan 0.000 0.459 78 T N 0.966 115.518 114.554 -0.003 0.000 2.903 78 T HA 0.857 5.207 4.350 0.000 0.000 0.299 78 T C -0.443 174.074 174.700 -0.304 0.000 1.093 78 T CA -0.175 61.818 62.100 -0.179 0.000 1.002 78 T CB 1.596 70.386 68.868 -0.130 0.000 1.127 78 T HN 1.023 nan 8.240 nan 0.000 0.488 79 G N 1.537 109.858 108.800 -0.798 0.000 2.348 79 G HA2 0.510 4.471 3.960 0.000 0.000 0.296 79 G HA3 0.510 4.471 3.960 0.000 0.000 0.296 79 G C -1.962 172.390 174.900 -0.913 0.000 1.258 79 G CA -0.516 44.190 45.100 -0.657 0.000 0.868 79 G HN 0.802 nan 8.290 nan 0.000 0.488 80 Q N -1.247 118.300 119.800 -0.422 0.000 2.359 80 Q HA 0.552 4.892 4.340 0.000 0.000 0.274 80 Q C -1.186 174.711 176.000 -0.171 0.000 1.074 80 Q CA -0.765 54.833 55.803 -0.342 0.000 0.810 80 Q CB 2.130 30.524 28.738 -0.573 0.000 1.342 80 Q HN 0.801 nan 8.270 nan 0.000 0.427 81 C N 3.509 122.756 119.300 -0.089 0.000 2.303 81 C HA 0.591 5.051 4.460 0.000 0.000 0.341 81 C C -0.584 174.260 174.990 -0.242 0.000 1.244 81 C CA -0.814 58.163 59.018 -0.067 0.000 1.765 81 C CB -1.497 26.248 27.740 0.009 0.000 2.379 81 C HN 0.554 nan 8.230 nan 0.000 0.530 82 F N 2.467 122.504 119.950 0.145 0.000 2.450 82 F HA 0.655 5.182 4.527 0.000 0.000 0.332 82 F C 0.418 176.290 175.800 0.120 0.000 1.093 82 F CA -1.004 57.065 58.000 0.115 0.000 1.003 82 F CB 0.836 39.898 39.000 0.102 0.000 1.151 82 F HN 0.369 nan 8.300 nan 0.000 0.474 83 I N 2.568 123.310 120.570 0.287 0.000 2.362 83 I HA 0.227 4.397 4.170 0.000 0.000 0.289 83 I C -0.154 176.061 176.117 0.163 0.000 0.994 83 I CA -0.798 60.617 61.300 0.191 0.000 1.158 83 I CB 0.965 39.044 38.000 0.133 0.000 1.315 83 I HN 0.446 nan 8.210 nan 0.000 0.451 84 D N 4.325 124.804 120.400 0.132 0.000 2.354 84 D HA 0.003 4.643 4.640 0.000 0.000 0.238 84 D C 1.503 177.844 176.300 0.067 0.000 1.250 84 D CA -0.016 54.037 54.000 0.088 0.000 0.911 84 D CB 0.831 41.675 40.800 0.075 0.000 1.163 84 D HN 0.561 nan 8.370 nan 0.000 0.456 85 R N 0.944 121.473 120.500 0.048 0.000 2.159 85 R HA -0.143 4.197 4.340 0.000 0.000 0.237 85 R C 0.656 176.977 176.300 0.035 0.000 1.131 85 R CA 1.567 57.690 56.100 0.038 0.000 0.982 85 R CB -0.408 29.909 30.300 0.027 0.000 0.868 85 R HN 0.325 nan 8.270 nan 0.000 0.453 86 N N -0.271 118.451 118.700 0.037 0.000 2.280 86 N HA 0.149 4.889 4.740 0.000 0.000 0.192 86 N C 0.364 175.895 175.510 0.034 0.000 1.109 86 N CA 0.362 53.430 53.050 0.031 0.000 0.855 86 N CB 1.243 39.747 38.487 0.028 0.000 0.974 86 N HN 0.500 nan 8.380 nan 0.000 0.482 87 G N 1.227 110.054 108.800 0.045 0.000 2.157 87 G HA2 -0.335 3.625 3.960 0.000 0.000 0.248 87 G HA3 -0.335 3.625 3.960 0.000 0.000 0.248 87 G C 0.102 175.035 174.900 0.056 0.000 0.979 87 G CA -0.106 45.023 45.100 0.047 0.000 0.650 87 G HN 0.359 nan 8.290 nan 0.000 0.529 88 K N 1.012 121.452 120.400 0.065 0.000 2.298 88 K HA 0.444 4.764 4.320 0.000 0.000 0.280 88 K C 0.064 176.743 176.600 0.131 0.000 1.032 88 K CA -0.214 56.120 56.287 0.078 0.000 0.958 88 K CB 0.335 32.879 32.500 0.073 0.000 0.978 88 K HN 0.395 nan 8.250 nan 0.000 0.472 89 E N 2.219 122.514 120.200 0.159 0.000 2.179 89 E HA 0.327 4.677 4.350 0.000 0.000 0.275 89 E C -1.215 175.609 176.600 0.373 0.000 0.945 89 E CA -0.959 55.602 56.400 0.267 0.000 0.792 89 E CB 2.174 32.057 29.700 0.305 0.000 1.125 89 E HN 0.195 nan 8.360 nan 0.000 0.397 90 V N 3.888 124.036 119.914 0.389 0.000 2.709 90 V HA 0.314 4.434 4.120 0.000 0.000 0.308 90 V C -0.580 175.728 176.094 0.356 0.000 1.062 90 V CA -0.828 61.716 62.300 0.407 0.000 0.901 90 V CB 1.609 33.638 31.823 0.343 0.000 1.003 90 V HN 0.534 nan 8.190 nan 0.000 0.425 91 L N 4.898 126.287 121.223 0.276 0.000 2.264 91 L HA 0.560 4.900 4.340 0.000 0.000 0.289 91 L C -0.017 177.105 176.870 0.418 0.000 1.044 91 L CA -0.634 54.342 54.840 0.227 0.000 0.807 91 L CB 0.926 42.936 42.059 -0.082 0.000 1.192 91 L HN 0.427 nan 8.230 nan 0.000 0.425 92 K N 3.135 123.780 120.400 0.408 0.000 2.234 92 K HA 0.486 4.806 4.320 0.000 0.000 0.277 92 K C -0.025 176.775 176.600 0.334 0.000 1.038 92 K CA -0.262 56.261 56.287 0.393 0.000 0.888 92 K CB 1.888 34.637 32.500 0.415 0.000 1.091 92 K HN 0.730 nan 8.250 nan 0.000 0.467 93 T N -0.006 114.796 114.554 0.413 0.000 2.906 93 T HA 0.653 5.003 4.350 0.000 0.000 0.295 93 T C -0.007 174.900 174.700 0.344 0.000 1.061 93 T CA -0.959 61.376 62.100 0.391 0.000 1.000 93 T CB 1.459 70.734 68.868 0.677 0.000 1.103 93 T HN 0.283 nan 8.240 nan 0.000 0.486 94 M N 2.543 122.261 119.600 0.197 0.000 2.598 94 M HA 0.590 5.070 4.480 0.000 0.000 0.317 94 M C -1.045 175.281 176.300 0.044 0.000 1.179 94 M CA -0.713 54.615 55.300 0.046 0.000 0.936 94 M CB 2.287 34.856 32.600 -0.050 0.000 1.713 94 M HN 0.858 nan 8.290 nan 0.000 0.460 95 W N 1.904 123.117 121.300 -0.145 0.000 3.031 95 W HA 0.753 5.412 4.660 -0.000 0.000 0.337 95 W C -2.675 173.691 176.519 -0.255 0.000 1.187 95 W CA -0.980 56.128 57.345 -0.396 0.000 1.166 95 W CB 0.942 29.845 29.460 -0.928 0.000 1.437 95 W HN 0.504 nan 8.180 nan 0.000 0.551 96 L N 3.597 124.903 121.223 0.139 0.000 2.356 96 L HA 0.424 4.764 4.340 0.000 0.000 0.277 96 L C -0.838 176.157 176.870 0.208 0.000 0.996 96 L CA -1.042 53.891 54.840 0.155 0.000 0.822 96 L CB 1.893 43.969 42.059 0.028 0.000 1.256 96 L HN 0.297 nan 8.230 nan 0.000 0.413 97 L N 4.279 125.677 121.223 0.292 0.000 2.276 97 L HA 0.519 4.859 4.340 0.000 0.000 0.286 97 L C -0.307 176.610 176.870 0.078 0.000 1.024 97 L CA -0.371 54.553 54.840 0.140 0.000 0.826 97 L CB 1.048 43.156 42.059 0.081 0.000 1.211 97 L HN 0.507 nan 8.230 nan 0.000 0.422 98 R N 3.254 123.781 120.500 0.045 0.000 2.229 98 R HA 0.599 4.939 4.340 0.000 0.000 0.328 98 R C -0.695 175.597 176.300 -0.013 0.000 1.009 98 R CA 0.029 56.135 56.100 0.011 0.000 0.864 98 R CB 0.765 31.069 30.300 0.007 0.000 1.085 98 R HN 0.761 nan 8.270 nan 0.000 0.453 99 S N 1.809 117.484 115.700 -0.041 0.000 2.646 99 S HA 0.268 4.738 4.470 0.000 0.000 0.276 99 S C -0.520 174.041 174.600 -0.066 0.000 1.222 99 S CA -0.618 57.542 58.200 -0.067 0.000 1.014 99 S CB 1.433 64.578 63.200 -0.091 0.000 0.991 99 S HN 0.657 nan 8.310 nan 0.000 0.533 100 S N 1.721 117.378 115.700 -0.071 0.000 2.499 100 S HA 0.467 4.937 4.470 0.000 0.000 0.275 100 S C -0.176 174.372 174.600 -0.088 0.000 1.257 100 S CA -0.757 57.404 58.200 -0.065 0.000 1.050 100 S CB -0.476 62.687 63.200 -0.061 0.000 0.937 100 S HN 0.587 nan 8.310 nan 0.000 0.490 101 V N 3.704 123.572 119.914 -0.076 0.000 3.103 101 V HA 0.625 4.745 4.120 0.000 0.000 0.318 101 V C 0.820 176.875 176.094 -0.065 0.000 1.114 101 V CA -0.929 61.306 62.300 -0.108 0.000 1.020 101 V CB 1.415 33.193 31.823 -0.076 0.000 1.085 101 V HN 0.740 nan 8.190 nan 0.000 0.446 102 N N 1.551 120.182 118.700 -0.115 0.000 2.188 102 N HA 0.023 4.763 4.740 0.000 0.000 0.184 102 N C 0.082 175.638 175.510 0.077 0.000 1.018 102 N CA 1.728 54.753 53.050 -0.042 0.000 0.858 102 N CB -0.376 38.047 38.487 -0.107 0.000 0.989 102 N HN 1.079 nan 8.380 nan 0.000 0.426 103 D N -2.671 117.845 120.400 0.195 0.000 2.665 103 D HA 0.169 4.809 4.640 0.000 0.000 0.287 103 D C 0.415 176.821 176.300 0.177 0.000 1.266 103 D CA -0.720 53.381 54.000 0.169 0.000 0.830 103 D CB 0.605 41.501 40.800 0.160 0.000 1.356 103 D HN -0.141 nan 8.370 nan 0.000 0.437 104 I N 0.488 121.120 120.570 0.102 0.000 2.454 104 I HA -0.213 3.957 4.170 0.000 0.000 0.254 104 I C 1.837 178.001 176.117 0.078 0.000 1.156 104 I CA 1.681 63.029 61.300 0.080 0.000 1.433 104 I CB -0.033 37.998 38.000 0.051 0.000 1.082 104 I HN 0.560 nan 8.210 nan 0.000 0.432 105 S N -0.224 115.496 115.700 0.033 0.000 2.469 105 S HA -0.204 4.266 4.470 0.000 0.000 0.238 105 S C 1.503 176.072 174.600 -0.053 0.000 0.998 105 S CA 0.923 59.088 58.200 -0.057 0.000 0.957 105 S CB -0.623 62.461 63.200 -0.194 0.000 0.764 105 S HN 0.600 nan 8.310 nan 0.000 0.514 106 Y N 1.171 121.534 120.300 0.105 0.000 2.457 106 Y HA 0.309 4.859 4.550 0.000 0.000 0.263 106 Y C 1.810 177.608 175.900 -0.170 0.000 1.164 106 Y CA -0.428 57.670 58.100 -0.004 0.000 1.274 106 Y CB -0.318 38.100 38.460 -0.070 0.000 1.097 106 Y HN 0.316 nan 8.280 nan 0.000 0.523 107 D N 0.664 121.124 120.400 0.099 0.000 2.149 107 D HA -0.233 4.407 4.640 0.000 0.000 0.198 107 D C 2.065 178.357 176.300 -0.012 0.000 0.990 107 D CA 1.747 55.769 54.000 0.037 0.000 0.839 107 D CB -0.215 40.631 40.800 0.077 0.000 0.948 107 D HN 0.506 nan 8.370 nan 0.000 0.460 108 W N 1.875 123.200 121.300 0.042 0.000 2.341 108 W HA -0.182 4.478 4.660 0.000 0.000 0.283 108 W C 1.008 177.550 176.519 0.038 0.000 1.215 108 W CA 1.196 58.558 57.345 0.028 0.000 1.211 108 W CB -0.793 28.674 29.460 0.013 0.000 1.131 108 W HN 0.186 nan 8.180 nan 0.000 0.552 109 K N 0.320 120.123 120.400 -0.995 0.000 2.397 109 K HA 0.529 4.849 4.320 0.000 0.000 0.202 109 K C 1.523 177.864 176.600 -0.431 0.000 1.022 109 K CA 0.574 56.279 56.287 -0.969 0.000 1.141 109 K CB 0.110 31.586 32.500 -1.706 0.000 0.857 109 K HN -0.043 nan 8.250 nan 0.000 0.514 110 A N 0.901 123.563 122.820 -0.264 0.000 2.275 110 A HA 0.120 4.440 4.320 0.000 0.000 0.212 110 A C 0.157 177.693 177.584 -0.079 0.000 1.201 110 A CA 0.177 52.122 52.037 -0.153 0.000 0.843 110 A CB 0.138 19.075 19.000 -0.106 0.000 0.873 110 A HN 0.244 nan 8.150 nan 0.000 0.492 111 T N 0.822 115.343 114.554 -0.054 0.000 2.847 111 T HA 0.469 4.819 4.350 0.000 0.000 0.291 111 T C -0.306 174.402 174.700 0.014 0.000 0.998 111 T CA -0.457 61.640 62.100 -0.005 0.000 0.967 111 T CB 1.307 70.177 68.868 0.003 0.000 0.954 111 T HN 0.360 nan 8.240 nan 0.000 0.441 112 R N 1.338 121.878 120.500 0.066 0.000 2.536 112 R HA 0.810 5.150 4.340 0.000 0.000 0.279 112 R C -0.792 175.549 176.300 0.067 0.000 1.001 112 R CA -0.796 55.366 56.100 0.102 0.000 1.027 112 R CB 1.793 32.217 30.300 0.208 0.000 1.096 112 R HN 0.387 nan 8.270 nan 0.000 0.502 113 V N 0.897 120.698 119.914 -0.187 0.000 2.876 113 V HA 0.922 5.042 4.120 0.000 0.000 0.312 113 V C -0.482 174.925 176.094 -1.145 0.000 1.085 113 V CA -0.086 61.877 62.300 -0.562 0.000 0.945 113 V CB 1.943 33.583 31.823 -0.306 0.000 1.017 113 V HN 0.943 nan 8.190 nan 0.000 0.428 114 G N 3.488 111.169 108.800 -1.866 0.000 2.490 114 G HA2 0.544 4.504 3.960 0.000 0.000 0.308 114 G HA3 0.544 4.504 3.960 0.000 0.000 0.308 114 G C -1.810 172.412 174.900 -1.129 0.000 1.286 114 G CA -0.049 44.155 45.100 -1.493 0.000 0.825 114 G HN 1.461 nan 8.290 nan 0.000 0.479 115 Y N -0.927 119.099 120.300 -0.457 0.000 2.602 115 Y HA 0.854 5.404 4.550 0.000 0.000 0.342 115 Y C -0.640 175.480 175.900 0.366 0.000 1.029 115 Y CA -1.455 56.622 58.100 -0.039 0.000 1.080 115 Y CB 1.816 40.279 38.460 0.005 0.000 1.284 115 Y HN 0.577 nan 8.280 nan 0.000 0.485 116 N N 1.084 120.105 118.700 0.536 0.000 2.431 116 N HA 0.291 5.031 4.740 0.000 0.000 0.275 116 N C -2.201 173.552 175.510 0.405 0.000 1.091 116 N CA -1.028 52.234 53.050 0.354 0.000 0.922 116 N CB 1.390 40.086 38.487 0.347 0.000 1.666 116 N HN 0.573 nan 8.380 nan 0.000 0.484 117 N N 1.649 120.499 118.700 0.251 0.000 2.408 117 N HA 0.442 5.182 4.740 0.000 0.000 0.280 117 N C -1.405 174.186 175.510 0.135 0.000 1.002 117 N CA -0.011 53.211 53.050 0.287 0.000 0.907 117 N CB 1.203 39.856 38.487 0.276 0.000 1.161 117 N HN 0.330 nan 8.380 nan 0.000 0.488 118 F N 0.089 120.184 119.950 0.243 0.000 2.508 118 F HA 0.480 5.008 4.527 0.000 0.000 0.325 118 F C 0.998 177.024 175.800 0.377 0.000 1.090 118 F CA -0.676 57.477 58.000 0.255 0.000 0.945 118 F CB 2.019 41.093 39.000 0.124 0.000 1.156 118 F HN 0.280 nan 8.300 nan 0.000 0.463 119 T N -0.873 114.039 114.554 0.596 0.000 2.901 119 T HA 0.566 4.916 4.350 0.000 0.000 0.293 119 T C -0.476 174.433 174.700 0.348 0.000 1.084 119 T CA -1.295 61.104 62.100 0.499 0.000 1.008 119 T CB 1.629 70.650 68.868 0.255 0.000 1.170 119 T HN 0.498 nan 8.240 nan 0.000 0.509 120 R N 0.623 121.093 120.500 -0.051 0.000 2.543 120 R HA 0.263 4.603 4.340 0.000 0.000 0.277 120 R C 1.162 177.339 176.300 -0.205 0.000 1.074 120 R CA -0.620 55.208 56.100 -0.454 0.000 1.076 120 R CB 0.669 30.607 30.300 -0.604 0.000 0.993 120 R HN 0.592 nan 8.270 nan 0.000 0.459 121 L N 1.629 122.716 121.223 -0.227 0.000 2.017 121 L HA -0.089 4.252 4.340 0.000 0.000 0.208 121 L C 0.837 177.641 176.870 -0.110 0.000 1.073 121 L CA 1.875 56.645 54.840 -0.116 0.000 0.745 121 L CB -0.149 41.850 42.059 -0.100 0.000 0.894 121 L HN 0.538 nan 8.230 nan 0.000 0.432 122 S N 0.000 115.610 115.700 -0.150 0.000 2.498 122 S HA 0.000 4.470 4.470 0.000 0.000 0.327 122 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 122 S CB 0.000 63.137 63.200 -0.105 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517