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 3eb6_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSMALKRIHK ELNDLARDPP AQCSAGPVGD DMFHWQATIM GPNDSPYQGG DATA SEQUENCE VFFLTIHFPT DYPFKPPKVA FTTRIYHPNI NSNGSICLDI LRSQWSPALT DATA SEQUENCE ISKVLLSICS LLCDPNPDDP LVPEIARIYK TDREKYNRIA REWTQKYAM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.949 174.900 0.081 0.000 0.946 -1 G CA 0.000 45.157 45.100 0.096 0.000 0.502 0 S N -1.147 114.606 115.700 0.090 0.000 3.896 0 S HA 0.489 4.959 4.470 -0.000 0.000 0.187 0 S C 1.598 176.286 174.600 0.146 0.000 1.007 0 S CA 0.620 58.888 58.200 0.112 0.000 1.499 0 S CB 0.245 63.498 63.200 0.087 0.000 0.986 0 S HN 0.493 nan 8.310 nan 0.000 0.827 1 M N 1.516 121.203 119.600 0.145 0.000 2.556 1 M HA 0.382 4.862 4.480 -0.000 0.000 0.264 1 M C 2.163 178.525 176.300 0.102 0.000 1.163 1 M CA 1.524 56.892 55.300 0.113 0.000 1.186 1 M CB -1.295 31.375 32.600 0.118 0.000 1.321 1 M HN 0.656 nan 8.290 nan 0.000 0.485 2 A N 1.714 124.628 122.820 0.157 0.000 1.929 2 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 2 A C 2.188 179.765 177.584 -0.011 0.000 1.211 2 A CA 2.275 54.407 52.037 0.159 0.000 0.657 2 A CB -1.457 17.780 19.000 0.396 0.000 0.827 2 A HN 0.614 nan 8.150 nan 0.000 0.462 3 L N -0.026 121.224 121.223 0.044 0.000 1.933 3 L HA -0.275 4.065 4.340 -0.000 0.000 0.220 3 L C 2.752 179.627 176.870 0.009 0.000 1.078 3 L CA 2.778 57.581 54.840 -0.062 0.000 0.773 3 L CB -0.426 41.702 42.059 0.116 0.000 0.890 3 L HN 0.546 nan 8.230 nan 0.000 0.434 4 K N 0.624 121.078 120.400 0.091 0.000 2.160 4 K HA -0.293 4.027 4.320 -0.000 0.000 0.206 4 K C 2.110 178.743 176.600 0.054 0.000 1.047 4 K CA 2.196 58.543 56.287 0.100 0.000 0.930 4 K CB -0.445 32.092 32.500 0.063 0.000 0.720 4 K HN 0.432 nan 8.250 nan 0.000 0.450 5 R N 1.045 121.545 120.500 -0.000 0.000 2.070 5 R HA -0.018 4.322 4.340 -0.000 0.000 0.232 5 R C 2.512 178.765 176.300 -0.078 0.000 1.138 5 R CA 1.774 57.852 56.100 -0.036 0.000 0.936 5 R CB -0.688 29.577 30.300 -0.057 0.000 0.839 5 R HN 0.282 nan 8.270 nan 0.000 0.429 6 I N 0.574 121.011 120.570 -0.220 0.000 2.335 6 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 6 I C 2.234 178.213 176.117 -0.229 0.000 1.129 6 I CA 1.282 62.313 61.300 -0.448 0.000 1.402 6 I CB -0.466 36.959 38.000 -0.959 0.000 1.069 6 I HN 0.376 nan 8.210 nan 0.000 0.424 7 H N 0.677 119.684 119.070 -0.104 0.000 2.352 7 H HA -0.206 4.350 4.556 -0.000 0.000 0.299 7 H C 2.248 177.584 175.328 0.012 0.000 1.097 7 H CA 1.685 57.723 56.048 -0.016 0.000 1.311 7 H CB -0.070 29.678 29.762 -0.024 0.000 1.377 7 H HN 0.299 nan 8.280 nan 0.000 0.504 8 K N 0.739 121.208 120.400 0.115 0.000 2.001 8 K HA -0.128 4.191 4.320 -0.000 0.000 0.208 8 K C 2.066 178.712 176.600 0.076 0.000 1.048 8 K CA 1.192 57.523 56.287 0.074 0.000 0.932 8 K CB 0.190 32.714 32.500 0.038 0.000 0.715 8 K HN 0.113 nan 8.250 nan 0.000 0.437 9 E N 1.129 121.361 120.200 0.054 0.000 2.082 9 E HA -0.286 4.063 4.350 -0.000 0.000 0.215 9 E C 1.936 178.648 176.600 0.187 0.000 1.048 9 E CA 1.740 58.191 56.400 0.086 0.000 0.869 9 E CB -0.624 29.071 29.700 -0.008 0.000 0.773 9 E HN 0.391 nan 8.360 nan 0.000 0.466 10 L N 1.592 122.988 121.223 0.289 0.000 1.990 10 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 10 L C 1.903 178.859 176.870 0.144 0.000 1.072 10 L CA 2.042 57.072 54.840 0.318 0.000 0.755 10 L CB -1.037 41.215 42.059 0.323 0.000 0.889 10 L HN 0.204 nan 8.230 nan 0.000 0.432 11 N N -0.521 118.253 118.700 0.124 0.000 2.364 11 N HA -0.196 4.544 4.740 -0.000 0.000 0.183 11 N C 1.168 176.715 175.510 0.061 0.000 1.022 11 N CA 1.323 54.421 53.050 0.080 0.000 0.883 11 N CB 0.162 38.694 38.487 0.077 0.000 0.965 11 N HN 0.487 nan 8.380 nan 0.000 0.438 12 D N 0.680 121.124 120.400 0.072 0.000 2.201 12 D HA -0.040 4.600 4.640 -0.000 0.000 0.209 12 D C 1.893 178.230 176.300 0.060 0.000 0.961 12 D CA 0.134 54.168 54.000 0.057 0.000 0.861 12 D CB -0.161 40.672 40.800 0.055 0.000 0.997 12 D HN 0.185 nan 8.370 nan 0.000 0.486 13 L N 0.581 121.856 121.223 0.087 0.000 2.261 13 L HA -0.153 4.187 4.340 -0.000 0.000 0.216 13 L C 2.008 178.905 176.870 0.046 0.000 1.114 13 L CA 1.032 55.922 54.840 0.083 0.000 0.777 13 L CB -0.011 42.129 42.059 0.135 0.000 0.910 13 L HN -0.066 nan 8.230 nan 0.000 0.440 14 A N -0.112 122.729 122.820 0.035 0.000 1.854 14 A HA -0.160 4.160 4.320 -0.000 0.000 0.214 14 A C 2.301 179.895 177.584 0.017 0.000 1.192 14 A CA 1.331 53.377 52.037 0.015 0.000 0.611 14 A CB -0.392 18.614 19.000 0.009 0.000 0.832 14 A HN 0.415 nan 8.150 nan 0.000 0.442 15 R N -0.771 119.743 120.500 0.022 0.000 2.083 15 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 15 R C -0.034 176.277 176.300 0.019 0.000 1.137 15 R CA 1.483 57.594 56.100 0.018 0.000 0.951 15 R CB -0.131 30.181 30.300 0.019 0.000 0.851 15 R HN 0.448 nan 8.270 nan 0.000 0.434 16 D N -0.059 120.356 120.400 0.024 0.000 2.468 16 D HA 0.233 4.873 4.640 -0.000 0.000 0.272 16 D C -2.666 173.653 176.300 0.031 0.000 1.221 16 D CA -2.310 51.705 54.000 0.024 0.000 0.860 16 D CB 0.930 41.743 40.800 0.023 0.000 1.190 16 D HN -0.130 nan 8.370 nan 0.000 0.509 17 P HA 0.287 nan 4.420 nan 0.000 0.275 17 P C -2.557 174.762 177.300 0.031 0.000 1.228 17 P CA -1.445 61.674 63.100 0.032 0.000 0.786 17 P CB 0.200 31.913 31.700 0.021 0.000 0.927 18 P HA 0.189 nan 4.420 nan 0.000 0.260 18 P C 0.613 177.930 177.300 0.029 0.000 1.651 18 P CA 0.249 63.370 63.100 0.034 0.000 1.139 18 P CB -0.283 31.441 31.700 0.041 0.000 1.756 19 A N 3.397 126.233 122.820 0.026 0.000 1.293 19 A HA -0.390 3.929 4.320 -0.000 0.000 0.339 19 A C 1.798 179.398 177.584 0.026 0.000 1.901 19 A CA 2.419 54.471 52.037 0.026 0.000 1.093 19 A CB -2.132 16.885 19.000 0.028 0.000 1.471 19 A HN 0.438 nan 8.150 nan 0.000 0.723 20 Q N -0.526 119.290 119.800 0.028 0.000 2.319 20 Q HA 0.320 4.660 4.340 -0.000 0.000 0.202 20 Q C 0.324 176.338 176.000 0.023 0.000 0.896 20 Q CA 1.091 56.913 55.803 0.031 0.000 0.942 20 Q CB 0.001 28.763 28.738 0.040 0.000 1.083 20 Q HN 1.309 nan 8.270 nan 0.000 0.510 21 C N -3.040 116.270 119.300 0.017 0.000 3.314 21 C HA 0.960 5.420 4.460 -0.000 0.000 0.344 21 C C -0.616 174.378 174.990 0.006 0.000 1.461 21 C CA -0.782 58.240 59.018 0.006 0.000 1.249 21 C CB 1.304 29.045 27.740 0.002 0.000 1.632 21 C HN 0.219 nan 8.230 nan 0.000 0.452 22 S N 0.218 115.917 115.700 -0.002 0.000 2.570 22 S HA 0.940 5.410 4.470 -0.000 0.000 0.270 22 S C -0.819 173.770 174.600 -0.017 0.000 1.149 22 S CA 0.254 58.450 58.200 -0.007 0.000 0.837 22 S CB 1.525 64.713 63.200 -0.020 0.000 1.124 22 S HN 2.640 nan 8.310 nan 0.000 0.465 23 A N 0.585 123.379 122.820 -0.044 0.000 2.504 23 A HA 1.096 5.416 4.320 -0.000 0.000 0.285 23 A C 0.198 177.556 177.584 -0.376 0.000 1.261 23 A CA -0.560 51.418 52.037 -0.098 0.000 0.741 23 A CB 0.878 19.931 19.000 0.089 0.000 1.327 23 A HN 2.438 nan 8.150 nan 0.000 0.441 24 G N -1.381 106.978 108.800 -0.734 0.000 2.316 24 G HA2 0.528 4.488 3.960 -0.000 0.000 0.296 24 G HA3 0.528 4.488 3.960 -0.000 0.000 0.296 24 G C -3.541 170.500 174.900 -1.431 0.000 1.399 24 G CA -0.366 43.960 45.100 -1.290 0.000 0.833 24 G HN 0.647 nan 8.290 nan 0.000 0.565 25 P HA 0.296 nan 4.420 nan 0.000 0.271 25 P C 0.891 177.971 177.300 -0.365 0.000 1.218 25 P CA -0.179 62.542 63.100 -0.631 0.000 0.780 25 P CB 1.685 33.231 31.700 -0.258 0.000 0.901 26 V N 2.311 122.062 119.914 -0.271 0.000 2.326 26 V HA 0.091 4.211 4.120 -0.000 0.000 0.238 26 V C 1.683 177.703 176.094 -0.124 0.000 1.038 26 V CA 2.041 64.198 62.300 -0.238 0.000 1.032 26 V CB -1.282 30.314 31.823 -0.379 0.000 0.675 26 V HN 0.731 nan 8.190 nan 0.000 0.467 27 G N -0.669 108.095 108.800 -0.060 0.000 2.736 27 G HA2 0.237 4.197 3.960 -0.000 0.000 0.229 27 G HA3 0.237 4.197 3.960 -0.000 0.000 0.229 27 G C -0.031 174.878 174.900 0.016 0.000 1.380 27 G CA 0.115 45.215 45.100 0.001 0.000 1.040 27 G HN 0.284 nan 8.290 nan 0.000 0.568 28 D N -0.384 120.043 120.400 0.046 0.000 2.347 28 D HA 0.017 4.657 4.640 -0.000 0.000 0.215 28 D C 0.379 176.737 176.300 0.097 0.000 0.976 28 D CA 0.270 54.307 54.000 0.062 0.000 0.884 28 D CB 0.092 40.930 40.800 0.062 0.000 0.915 28 D HN 0.272 nan 8.370 nan 0.000 0.526 29 D N 0.876 121.351 120.400 0.124 0.000 2.357 29 D HA -0.056 4.584 4.640 -0.000 0.000 0.265 29 D C 1.238 177.655 176.300 0.195 0.000 1.334 29 D CA 0.036 54.150 54.000 0.189 0.000 0.984 29 D CB 0.340 41.269 40.800 0.215 0.000 1.077 29 D HN -0.147 nan 8.370 nan 0.000 0.514 30 M N 2.983 122.658 119.600 0.126 0.000 2.549 30 M HA -0.104 4.376 4.480 -0.000 0.000 0.260 30 M C 0.738 176.991 176.300 -0.078 0.000 1.076 30 M CA 0.682 55.988 55.300 0.010 0.000 1.090 30 M CB -0.271 32.136 32.600 -0.322 0.000 1.418 30 M HN 0.447 nan 8.290 nan 0.000 0.486 31 F N -2.062 117.947 119.950 0.098 0.000 2.754 31 F HA 0.049 4.576 4.527 -0.000 0.000 0.297 31 F C 1.402 177.162 175.800 -0.066 0.000 1.122 31 F CA 0.237 58.274 58.000 0.061 0.000 1.400 31 F CB -0.081 38.920 39.000 0.002 0.000 1.117 31 F HN 0.150 nan 8.300 nan 0.000 0.587 32 H N -0.059 119.011 119.070 0.001 0.000 2.623 32 H HA 0.150 4.705 4.556 -0.000 0.000 0.299 32 H C -1.184 174.273 175.328 0.214 0.000 1.052 32 H CA -0.758 55.162 56.048 -0.212 0.000 1.231 32 H CB 0.409 30.065 29.762 -0.177 0.000 1.389 32 H HN -0.021 nan 8.280 nan 0.000 0.469 33 W N 3.195 124.383 121.300 -0.186 0.000 2.647 33 W HA 0.319 4.978 4.660 -0.001 0.000 0.353 33 W C -0.502 175.901 176.519 -0.193 0.000 1.080 33 W CA -0.678 56.549 57.345 -0.196 0.000 1.208 33 W CB 1.617 31.001 29.460 -0.127 0.000 1.396 33 W HN 0.533 nan 8.180 nan 0.000 0.573 34 Q N 1.881 121.662 119.800 -0.031 0.000 2.321 34 Q HA 0.681 5.021 4.340 -0.000 0.000 0.270 34 Q C -1.153 174.852 176.000 0.009 0.000 1.032 34 Q CA -0.464 55.333 55.803 -0.010 0.000 0.784 34 Q CB 1.894 30.597 28.738 -0.058 0.000 1.264 34 Q HN 0.563 nan 8.270 nan 0.000 0.448 35 A N 2.484 125.334 122.820 0.051 0.000 2.312 35 A HA 0.672 4.992 4.320 -0.000 0.000 0.328 35 A C -0.327 177.301 177.584 0.073 0.000 1.158 35 A CA -0.396 51.663 52.037 0.037 0.000 0.821 35 A CB 1.362 20.366 19.000 0.007 0.000 1.170 35 A HN 0.695 nan 8.150 nan 0.000 0.490 36 T N 0.465 115.041 114.554 0.037 0.000 2.792 36 T HA 0.639 4.989 4.350 -0.000 0.000 0.280 36 T C -0.676 173.963 174.700 -0.103 0.000 0.990 36 T CA -0.341 61.717 62.100 -0.071 0.000 0.960 36 T CB 0.368 69.202 68.868 -0.057 0.000 0.939 36 T HN 0.513 nan 8.240 nan 0.000 0.439 37 I N 4.595 125.096 120.570 -0.115 0.000 2.433 37 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 37 I C -0.362 175.786 176.117 0.052 0.000 1.001 37 I CA -1.271 60.019 61.300 -0.017 0.000 1.119 37 I CB 1.917 39.914 38.000 -0.005 0.000 1.289 37 I HN 0.754 nan 8.210 nan 0.000 0.438 38 M N 8.249 127.883 119.600 0.056 0.000 2.852 38 M HA 0.403 4.883 4.480 -0.000 0.000 0.321 38 M C 0.395 176.796 176.300 0.168 0.000 1.337 38 M CA -0.719 54.627 55.300 0.076 0.000 1.406 38 M CB -0.229 32.388 32.600 0.028 0.000 1.152 38 M HN 0.563 nan 8.290 nan 0.000 0.508 39 G N 6.300 115.311 108.800 0.352 0.000 2.939 39 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.321 39 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.321 39 G C -2.482 172.567 174.900 0.249 0.000 0.238 39 G CA -0.685 44.672 45.100 0.427 0.000 1.216 39 G HN 0.598 nan 8.290 nan 0.000 0.236 40 P HA 0.072 nan 4.420 nan 0.000 0.271 40 P C 0.102 177.490 177.300 0.148 0.000 1.216 40 P CA -0.557 62.627 63.100 0.140 0.000 0.771 40 P CB 0.940 32.707 31.700 0.113 0.000 0.864 41 N N 2.010 120.776 118.700 0.110 0.000 2.454 41 N HA -0.035 4.705 4.740 -0.000 0.000 0.254 41 N C 0.660 176.226 175.510 0.092 0.000 1.228 41 N CA 0.627 53.734 53.050 0.095 0.000 0.900 41 N CB -0.253 38.276 38.487 0.070 0.000 1.089 41 N HN 0.510 nan 8.380 nan 0.000 0.449 42 D N -0.409 120.042 120.400 0.085 0.000 2.708 42 D HA -0.185 4.455 4.640 -0.000 0.000 0.236 42 D C -0.946 175.418 176.300 0.107 0.000 1.146 42 D CA 0.747 54.795 54.000 0.080 0.000 0.662 42 D CB -0.820 40.019 40.800 0.065 0.000 1.059 42 D HN 0.536 nan 8.370 nan 0.000 0.428 43 S N -1.017 114.765 115.700 0.136 0.000 2.677 43 S HA 0.763 5.233 4.470 -0.000 0.000 0.304 43 S C -2.261 172.385 174.600 0.075 0.000 1.108 43 S CA -0.882 57.424 58.200 0.176 0.000 0.944 43 S CB 2.673 66.073 63.200 0.334 0.000 1.127 43 S HN -0.107 nan 8.310 nan 0.000 0.511 44 P HA 0.197 nan 4.420 nan 0.000 0.255 44 P C -0.491 176.584 177.300 -0.376 0.000 1.427 44 P CA 0.287 63.231 63.100 -0.261 0.000 0.863 44 P CB -0.696 30.780 31.700 -0.374 0.000 1.444 45 Y N -0.446 119.947 120.300 0.155 0.000 2.500 45 Y HA 0.151 4.701 4.550 -0.000 0.000 0.246 45 Y C 1.438 177.502 175.900 0.274 0.000 1.146 45 Y CA -0.781 57.471 58.100 0.254 0.000 1.230 45 Y CB -0.087 38.483 38.460 0.182 0.000 1.214 45 Y HN 0.043 nan 8.280 nan 0.000 0.526 46 Q N 0.377 120.341 119.800 0.274 0.000 2.386 46 Q HA 0.360 4.699 4.340 -0.000 0.000 0.282 46 Q C 1.182 177.282 176.000 0.167 0.000 1.050 46 Q CA 0.905 56.829 55.803 0.203 0.000 0.918 46 Q CB 0.744 29.559 28.738 0.129 0.000 1.266 46 Q HN 0.435 nan 8.270 nan 0.000 0.423 47 G N 1.703 110.581 108.800 0.130 0.000 5.005 47 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.251 47 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.251 47 G C 0.488 175.423 174.900 0.058 0.000 1.536 47 G CA -0.187 44.961 45.100 0.080 0.000 1.060 47 G HN 1.265 nan 8.290 nan 0.000 0.683 48 G N 0.199 109.032 108.800 0.056 0.000 2.562 48 G HA2 0.490 4.450 3.960 -0.000 0.000 0.233 48 G HA3 0.490 4.450 3.960 -0.000 0.000 0.233 48 G C 0.010 174.775 174.900 -0.225 0.000 1.266 48 G CA 0.730 45.758 45.100 -0.120 0.000 0.852 48 G HN 1.292 nan 8.290 nan 0.000 0.581 49 V N 1.412 121.079 119.914 -0.412 0.000 2.581 49 V HA 0.615 4.735 4.120 -0.000 0.000 0.303 49 V C -0.562 175.104 176.094 -0.713 0.000 1.041 49 V CA -0.411 61.648 62.300 -0.402 0.000 0.907 49 V CB 1.391 33.023 31.823 -0.318 0.000 0.994 49 V HN 0.543 nan 8.190 nan 0.000 0.442 50 F N 3.286 123.072 119.950 -0.272 0.000 2.551 50 F HA 0.700 5.227 4.527 -0.000 0.000 0.316 50 F C -0.538 175.035 175.800 -0.378 0.000 1.089 50 F CA -0.618 57.300 58.000 -0.137 0.000 0.915 50 F CB 1.767 40.866 39.000 0.165 0.000 1.186 50 F HN 0.261 nan 8.300 nan 0.000 0.456 51 F N 3.042 123.152 119.950 0.268 0.000 2.482 51 F HA 0.712 5.239 4.527 0.001 0.000 0.331 51 F C -0.741 175.082 175.800 0.039 0.000 1.115 51 F CA -0.854 57.212 58.000 0.109 0.000 0.955 51 F CB 1.566 40.612 39.000 0.078 0.000 1.136 51 F HN 0.106 nan 8.300 nan 0.000 0.452 52 L N 1.398 122.671 121.223 0.082 0.000 2.323 52 L HA 0.654 4.994 4.340 -0.000 0.000 0.265 52 L C -0.082 176.790 176.870 0.004 0.000 1.012 52 L CA -0.566 54.212 54.840 -0.104 0.000 0.820 52 L CB 2.314 44.127 42.059 -0.409 0.000 1.334 52 L HN 0.503 nan 8.230 nan 0.000 0.427 53 T N 2.120 116.675 114.554 0.003 0.000 2.779 53 T HA 0.730 5.080 4.350 -0.000 0.000 0.280 53 T C -0.657 174.062 174.700 0.031 0.000 0.987 53 T CA -0.215 61.932 62.100 0.078 0.000 0.966 53 T CB 0.181 69.137 68.868 0.147 0.000 0.933 53 T HN 0.338 nan 8.240 nan 0.000 0.442 54 I N 4.217 124.811 120.570 0.040 0.000 2.377 54 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 54 I C -0.498 175.539 176.117 -0.134 0.000 0.987 54 I CA -0.754 60.459 61.300 -0.146 0.000 1.185 54 I CB 1.545 39.382 38.000 -0.271 0.000 1.341 54 I HN 0.669 nan 8.210 nan 0.000 0.455 55 H N 5.313 124.161 119.070 -0.371 0.000 3.013 55 H HA 0.435 4.990 4.556 -0.000 0.000 0.326 55 H C -1.197 173.895 175.328 -0.392 0.000 0.973 55 H CA -0.361 55.531 56.048 -0.261 0.000 1.369 55 H CB 1.029 30.716 29.762 -0.123 0.000 1.598 55 H HN 0.297 nan 8.280 nan 0.000 0.518 56 F N 5.302 125.150 119.950 -0.171 0.000 2.427 56 F HA 0.277 4.804 4.527 -0.000 0.000 0.352 56 F C -1.728 174.095 175.800 0.039 0.000 1.100 56 F CA -1.893 55.978 58.000 -0.215 0.000 1.191 56 F CB 0.503 39.263 39.000 -0.401 0.000 1.128 56 F HN 0.441 nan 8.300 nan 0.000 0.533 57 P HA 0.050 nan 4.420 nan 0.000 0.272 57 P C 0.808 178.210 177.300 0.170 0.000 1.230 57 P CA -0.194 62.989 63.100 0.139 0.000 0.788 57 P CB 0.565 32.325 31.700 0.101 0.000 0.949 58 T N -2.811 111.740 114.554 -0.005 0.000 2.962 58 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 58 T C 0.707 175.465 174.700 0.097 0.000 1.088 58 T CA 1.285 63.315 62.100 -0.117 0.000 1.127 58 T CB -0.728 68.034 68.868 -0.178 0.000 0.883 58 T HN 0.480 nan 8.240 nan 0.000 0.493 59 D N -0.660 119.838 120.400 0.164 0.000 2.559 59 D HA 0.076 4.716 4.640 -0.000 0.000 0.234 59 D C 0.022 176.529 176.300 0.346 0.000 1.226 59 D CA -0.966 53.182 54.000 0.248 0.000 0.830 59 D CB -1.089 39.820 40.800 0.182 0.000 1.028 59 D HN 0.509 nan 8.370 nan 0.000 0.492 60 Y N 2.732 123.137 120.300 0.175 0.000 2.702 60 Y HA 0.146 4.696 4.550 0.000 0.000 0.336 60 Y C -1.427 174.494 175.900 0.035 0.000 1.235 60 Y CA -1.166 57.001 58.100 0.111 0.000 1.492 60 Y CB 1.009 39.546 38.460 0.129 0.000 1.308 60 Y HN -0.123 nan 8.280 nan 0.000 0.589 61 P HA 0.024 nan 4.420 nan 0.000 0.255 61 P C 0.547 177.703 177.300 -0.241 0.000 1.248 61 P CA 0.686 63.213 63.100 -0.955 0.000 0.807 61 P CB -0.138 30.987 31.700 -0.958 0.000 1.150 62 F N 0.248 120.254 119.950 0.093 0.000 2.367 62 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 62 F C 1.315 177.234 175.800 0.197 0.000 1.094 62 F CA 0.696 58.801 58.000 0.175 0.000 1.409 62 F CB -0.210 38.841 39.000 0.085 0.000 1.064 62 F HN -0.242 nan 8.300 nan 0.000 0.528 63 K N 1.251 121.770 120.400 0.199 0.000 2.203 63 K HA 0.364 4.684 4.320 -0.000 0.000 0.251 63 K C -2.679 173.612 176.600 -0.515 0.000 0.944 63 K CA -2.578 53.673 56.287 -0.061 0.000 0.829 63 K CB 0.849 33.354 32.500 0.008 0.000 1.125 63 K HN -0.218 nan 8.250 nan 0.000 0.430 64 P HA 0.185 nan 4.420 nan 0.000 0.275 64 P C -2.459 174.454 177.300 -0.645 0.000 1.228 64 P CA -1.311 60.882 63.100 -1.511 0.000 0.786 64 P CB -0.127 31.021 31.700 -0.920 0.000 0.927 65 P HA 0.142 nan 4.420 nan 0.000 0.274 65 P C -0.408 176.718 177.300 -0.291 0.000 1.237 65 P CA -0.130 62.738 63.100 -0.387 0.000 0.793 65 P CB 0.639 32.008 31.700 -0.552 0.000 0.977 66 K N 1.480 121.746 120.400 -0.223 0.000 2.284 66 K HA 0.355 4.675 4.320 -0.000 0.000 0.287 66 K C -0.506 176.008 176.600 -0.142 0.000 1.081 66 K CA -0.484 55.718 56.287 -0.142 0.000 0.910 66 K CB 0.601 33.047 32.500 -0.090 0.000 1.088 66 K HN 0.260 nan 8.250 nan 0.000 0.478 67 V N 1.543 121.384 119.914 -0.122 0.000 2.588 67 V HA 0.724 4.844 4.120 -0.000 0.000 0.304 67 V C -0.487 175.561 176.094 -0.076 0.000 1.042 67 V CA -0.999 61.229 62.300 -0.119 0.000 0.877 67 V CB 1.671 33.407 31.823 -0.145 0.000 0.996 67 V HN 0.833 nan 8.190 nan 0.000 0.425 68 A N 3.583 126.363 122.820 -0.068 0.000 2.540 68 A HA 0.801 5.121 4.320 -0.000 0.000 0.297 68 A C -1.075 176.525 177.584 0.027 0.000 1.056 68 A CA -0.558 51.489 52.037 0.015 0.000 0.700 68 A CB 0.907 19.934 19.000 0.045 0.000 1.280 68 A HN 0.589 nan 8.150 nan 0.000 0.398 69 F N 1.846 121.813 119.950 0.027 0.000 2.578 69 F HA 0.157 4.684 4.527 -0.001 0.000 0.381 69 F C 2.128 177.987 175.800 0.098 0.000 1.069 69 F CA 1.362 59.407 58.000 0.075 0.000 1.231 69 F CB 1.007 40.047 39.000 0.067 0.000 1.086 69 F HN 0.742 nan 8.300 nan 0.000 0.564 70 T N -1.549 113.174 114.554 0.281 0.000 2.978 70 T HA -0.024 4.326 4.350 -0.000 0.000 0.262 70 T C 0.879 175.732 174.700 0.254 0.000 1.063 70 T CA 0.309 62.539 62.100 0.217 0.000 1.140 70 T CB -0.423 68.540 68.868 0.158 0.000 0.886 70 T HN 0.455 nan 8.240 nan 0.000 0.470 71 T N 2.713 117.495 114.554 0.380 0.000 2.926 71 T HA 0.219 4.569 4.350 -0.000 0.000 0.307 71 T C 0.229 175.117 174.700 0.314 0.000 1.059 71 T CA -0.517 61.813 62.100 0.382 0.000 1.122 71 T CB 0.847 70.026 68.868 0.518 0.000 0.972 71 T HN 0.226 nan 8.240 nan 0.000 0.545 72 R N 1.535 122.161 120.500 0.211 0.000 2.539 72 R HA 0.612 4.952 4.340 -0.000 0.000 0.275 72 R C -0.600 175.890 176.300 0.317 0.000 1.077 72 R CA -0.253 55.915 56.100 0.112 0.000 1.097 72 R CB 0.321 30.447 30.300 -0.292 0.000 1.018 72 R HN 0.690 nan 8.270 nan 0.000 0.483 73 I N 2.535 123.317 120.570 0.353 0.000 2.785 73 I HA 0.153 4.323 4.170 -0.000 0.000 0.293 73 I C -1.921 174.385 176.117 0.316 0.000 1.446 73 I CA -0.795 60.735 61.300 0.384 0.000 1.028 73 I CB 1.918 39.853 38.000 -0.108 0.000 1.349 73 I HN 0.703 nan 8.210 nan 0.000 0.438 74 Y N 7.451 127.810 120.300 0.099 0.000 2.595 74 Y HA 0.507 5.057 4.550 -0.000 0.000 0.336 74 Y C -0.991 174.894 175.900 -0.026 0.000 0.996 74 Y CA 0.006 57.884 58.100 -0.370 0.000 1.260 74 Y CB 0.074 37.967 38.460 -0.946 0.000 1.108 74 Y HN 0.505 nan 8.280 nan 0.000 0.509 75 H N 7.701 126.531 119.070 -0.400 0.000 3.087 75 H HA 0.214 4.770 4.556 -0.000 0.000 0.348 75 H C -2.459 172.670 175.328 -0.333 0.000 1.092 75 H CA -1.879 54.009 56.048 -0.267 0.000 1.285 75 H CB 2.968 32.574 29.762 -0.259 0.000 1.875 75 H HN 0.346 nan 8.280 nan 0.000 0.512 76 P HA -0.079 nan 4.420 nan 0.000 0.221 76 P C 0.089 177.337 177.300 -0.087 0.000 1.145 76 P CA 1.118 64.044 63.100 -0.290 0.000 0.795 76 P CB 0.422 31.868 31.700 -0.422 0.000 0.775 77 N N -0.743 118.053 118.700 0.159 0.000 2.235 77 N HA 0.221 4.960 4.740 -0.000 0.000 0.209 77 N C 0.010 175.521 175.510 0.001 0.000 1.122 77 N CA -0.102 53.002 53.050 0.091 0.000 0.845 77 N CB 0.124 38.677 38.487 0.109 0.000 1.004 77 N HN 0.181 nan 8.380 nan 0.000 0.499 78 I N 0.868 121.420 120.570 -0.030 0.000 2.499 78 I HA 0.208 4.378 4.170 -0.000 0.000 0.288 78 I C -0.717 175.364 176.117 -0.059 0.000 1.048 78 I CA -1.242 60.002 61.300 -0.094 0.000 1.062 78 I CB 1.400 39.232 38.000 -0.281 0.000 1.238 78 I HN 0.067 nan 8.210 nan 0.000 0.426 79 N N 3.630 122.319 118.700 -0.018 0.000 2.408 79 N HA 0.070 4.810 4.740 -0.000 0.000 0.260 79 N C 0.939 176.468 175.510 0.031 0.000 1.242 79 N CA -0.229 52.823 53.050 0.004 0.000 0.959 79 N CB 1.159 39.653 38.487 0.012 0.000 1.201 79 N HN 0.651 nan 8.380 nan 0.000 0.511 80 S N -0.744 114.987 115.700 0.052 0.000 2.500 80 S HA -0.140 4.329 4.470 -0.000 0.000 0.239 80 S C 1.041 175.677 174.600 0.059 0.000 0.989 80 S CA 0.715 58.964 58.200 0.081 0.000 0.951 80 S CB -0.589 62.665 63.200 0.090 0.000 0.759 80 S HN 0.754 nan 8.310 nan 0.000 0.523 81 N N 0.262 118.990 118.700 0.048 0.000 2.299 81 N HA 0.191 4.931 4.740 -0.000 0.000 0.187 81 N C 1.128 176.674 175.510 0.061 0.000 1.099 81 N CA 0.666 53.742 53.050 0.043 0.000 0.867 81 N CB 0.475 38.979 38.487 0.028 0.000 0.974 81 N HN 0.624 nan 8.380 nan 0.000 0.477 82 G N 0.068 108.914 108.800 0.078 0.000 2.316 82 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.203 82 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.203 82 G C -0.025 174.965 174.900 0.150 0.000 0.999 82 G CA -0.207 44.974 45.100 0.135 0.000 0.649 82 G HN 0.268 nan 8.290 nan 0.000 0.489 83 S N 0.890 116.640 115.700 0.083 0.000 2.558 83 S HA 0.456 4.925 4.470 -0.000 0.000 0.288 83 S C 0.599 175.244 174.600 0.076 0.000 1.318 83 S CA 0.323 58.562 58.200 0.065 0.000 1.056 83 S CB 0.537 63.753 63.200 0.028 0.000 0.853 83 S HN 0.430 nan 8.310 nan 0.000 0.505 84 I N 1.848 122.464 120.570 0.077 0.000 2.392 84 I HA 0.286 4.456 4.170 -0.000 0.000 0.295 84 I C 0.104 176.235 176.117 0.024 0.000 0.985 84 I CA -0.484 60.857 61.300 0.067 0.000 1.221 84 I CB 1.323 39.381 38.000 0.097 0.000 1.366 84 I HN 0.556 nan 8.210 nan 0.000 0.467 85 C N 8.338 127.641 119.300 0.006 0.000 2.170 85 C HA 0.673 5.133 4.460 -0.000 0.000 0.339 85 C C -0.652 174.343 174.990 0.008 0.000 1.056 85 C CA -0.354 58.667 59.018 0.006 0.000 1.535 85 C CB -1.128 26.613 27.740 0.001 0.000 1.785 85 C HN 0.635 nan 8.230 nan 0.000 0.440 86 L N 4.514 125.748 121.223 0.018 0.000 2.408 86 L HA 0.544 4.884 4.340 -0.000 0.000 0.268 86 L C 0.651 177.548 176.870 0.045 0.000 0.986 86 L CA 0.312 55.168 54.840 0.027 0.000 0.820 86 L CB 1.707 43.783 42.059 0.028 0.000 1.303 86 L HN 0.534 nan 8.230 nan 0.000 0.411 87 D N 2.164 122.591 120.400 0.046 0.000 2.106 87 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 87 D C 1.924 178.278 176.300 0.090 0.000 0.997 87 D CA 2.402 56.435 54.000 0.056 0.000 0.834 87 D CB 0.130 40.956 40.800 0.043 0.000 0.956 87 D HN 0.614 nan 8.370 nan 0.000 0.448 88 I N -0.871 119.764 120.570 0.109 0.000 2.361 88 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 88 I C 1.954 178.237 176.117 0.278 0.000 1.133 88 I CA 0.909 62.324 61.300 0.190 0.000 1.413 88 I CB -1.161 36.945 38.000 0.177 0.000 1.073 88 I HN 0.063 nan 8.210 nan 0.000 0.424 89 L N 0.635 121.958 121.223 0.168 0.000 2.261 89 L HA -0.113 4.227 4.340 -0.000 0.000 0.216 89 L C 2.317 179.226 176.870 0.065 0.000 1.114 89 L CA 1.627 56.526 54.840 0.099 0.000 0.777 89 L CB -0.759 41.324 42.059 0.040 0.000 0.910 89 L HN 0.436 nan 8.230 nan 0.000 0.440 90 R N -1.530 119.027 120.500 0.095 0.000 2.271 90 R HA 0.109 4.449 4.340 -0.000 0.000 0.117 90 R C 2.090 178.461 176.300 0.119 0.000 1.644 90 R CA 0.661 56.806 56.100 0.074 0.000 1.414 90 R CB -0.567 29.761 30.300 0.046 0.000 1.196 90 R HN 0.061 nan 8.270 nan 0.000 0.447 91 S N 0.995 116.750 115.700 0.092 0.000 2.383 91 S HA -0.149 4.321 4.470 -0.000 0.000 0.229 91 S C 1.544 176.213 174.600 0.115 0.000 1.030 91 S CA 1.106 59.361 58.200 0.091 0.000 1.002 91 S CB -0.150 63.086 63.200 0.060 0.000 0.829 91 S HN 0.263 nan 8.310 nan 0.000 0.467 92 Q N -0.194 119.678 119.800 0.120 0.000 2.360 92 Q HA 0.174 4.514 4.340 -0.000 0.000 0.202 92 Q C 0.284 176.354 176.000 0.118 0.000 0.915 92 Q CA -0.287 55.572 55.803 0.093 0.000 0.943 92 Q CB -0.250 28.523 28.738 0.059 0.000 1.064 92 Q HN 0.781 nan 8.270 nan 0.000 0.511 93 W N 1.761 123.072 121.300 0.018 0.000 2.231 93 W HA 0.103 4.763 4.660 0.000 0.000 0.341 93 W C -0.357 176.168 176.519 0.010 0.000 1.298 93 W CA 0.908 58.264 57.345 0.020 0.000 1.266 93 W CB 0.664 30.145 29.460 0.034 0.000 1.172 93 W HN -0.066 nan 8.180 nan 0.000 0.568 94 S N 6.500 121.458 115.700 -1.237 0.000 2.548 94 S HA 0.394 4.863 4.470 -0.000 0.000 0.276 94 S C -1.447 172.317 174.600 -1.393 0.000 1.129 94 S CA -1.457 56.165 58.200 -0.963 0.000 0.931 94 S CB 2.244 65.150 63.200 -0.489 0.000 1.068 94 S HN 0.388 nan 8.310 nan 0.000 0.480 95 P HA -0.048 nan 4.420 nan 0.000 0.218 95 P C 1.359 178.370 177.300 -0.482 0.000 1.148 95 P CA 1.478 64.277 63.100 -0.502 0.000 0.822 95 P CB -0.175 31.290 31.700 -0.393 0.000 0.784 96 A N -0.319 122.257 122.820 -0.407 0.000 2.084 96 A HA -0.085 4.235 4.320 -0.000 0.000 0.221 96 A C 1.253 178.662 177.584 -0.291 0.000 1.161 96 A CA 1.124 52.989 52.037 -0.288 0.000 0.653 96 A CB -1.433 17.434 19.000 -0.222 0.000 0.802 96 A HN 0.313 nan 8.150 nan 0.000 0.457 97 L N -1.841 119.115 121.223 -0.444 0.000 2.322 97 L HA 0.675 5.015 4.340 -0.000 0.000 0.279 97 L C 0.175 176.926 176.870 -0.199 0.000 1.036 97 L CA -0.439 54.206 54.840 -0.326 0.000 0.807 97 L CB 0.939 42.803 42.059 -0.326 0.000 1.226 97 L HN 0.124 nan 8.230 nan 0.000 0.433 98 T N -1.207 113.340 114.554 -0.012 0.000 2.927 98 T HA 0.401 4.750 4.350 -0.000 0.000 0.281 98 T C 1.070 175.911 174.700 0.236 0.000 0.998 98 T CA -0.488 61.697 62.100 0.141 0.000 1.019 98 T CB 1.326 70.250 68.868 0.093 0.000 1.061 98 T HN 0.654 nan 8.240 nan 0.000 0.518 99 I N 1.465 122.216 120.570 0.302 0.000 2.151 99 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 99 I C 2.677 178.903 176.117 0.182 0.000 1.080 99 I CA 2.254 63.705 61.300 0.252 0.000 1.339 99 I CB -0.833 37.311 38.000 0.240 0.000 1.039 99 I HN 0.919 nan 8.210 nan 0.000 0.409 100 S N 0.109 115.910 115.700 0.169 0.000 2.368 100 S HA -0.369 4.101 4.470 -0.000 0.000 0.226 100 S C 2.327 176.981 174.600 0.090 0.000 1.044 100 S CA 2.265 60.539 58.200 0.123 0.000 1.062 100 S CB -0.599 62.664 63.200 0.105 0.000 0.931 100 S HN 0.577 nan 8.310 nan 0.000 0.440 101 K N 0.220 120.670 120.400 0.084 0.000 2.148 101 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 101 K C 2.127 178.766 176.600 0.065 0.000 1.050 101 K CA 1.333 57.653 56.287 0.055 0.000 0.942 101 K CB -0.279 32.237 32.500 0.026 0.000 0.724 101 K HN 0.518 nan 8.250 nan 0.000 0.446 102 V N -0.879 119.096 119.914 0.102 0.000 2.323 102 V HA -0.181 3.938 4.120 -0.000 0.000 0.244 102 V C 1.947 178.071 176.094 0.050 0.000 1.041 102 V CA 1.249 63.609 62.300 0.100 0.000 1.025 102 V CB -0.660 31.258 31.823 0.158 0.000 0.656 102 V HN 0.187 nan 8.190 nan 0.000 0.451 103 L N -0.263 120.985 121.223 0.043 0.000 2.021 103 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 103 L C 2.795 179.670 176.870 0.009 0.000 1.074 103 L CA 2.293 57.139 54.840 0.009 0.000 0.760 103 L CB -0.848 41.226 42.059 0.024 0.000 0.889 103 L HN 0.312 nan 8.230 nan 0.000 0.433 104 L N -0.270 120.969 121.223 0.026 0.000 1.990 104 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 104 L C 2.888 179.768 176.870 0.018 0.000 1.072 104 L CA 1.981 56.835 54.840 0.023 0.000 0.755 104 L CB -0.689 41.386 42.059 0.027 0.000 0.889 104 L HN 0.450 nan 8.230 nan 0.000 0.432 105 S N -0.464 115.248 115.700 0.021 0.000 2.423 105 S HA -0.123 4.347 4.470 -0.000 0.000 0.231 105 S C 1.858 176.461 174.600 0.005 0.000 1.014 105 S CA 0.932 59.143 58.200 0.018 0.000 0.965 105 S CB -0.708 62.508 63.200 0.027 0.000 0.785 105 S HN 0.363 nan 8.310 nan 0.000 0.495 106 I N 1.532 122.100 120.570 -0.004 0.000 2.142 106 I HA -0.200 3.970 4.170 -0.000 0.000 0.240 106 I C 2.700 178.794 176.117 -0.037 0.000 1.078 106 I CA 1.017 62.302 61.300 -0.025 0.000 1.343 106 I CB -0.893 37.082 38.000 -0.042 0.000 1.046 106 I HN 0.371 nan 8.210 nan 0.000 0.405 107 C N 0.802 120.089 119.300 -0.021 0.000 2.367 107 C HA -0.231 4.229 4.460 -0.000 0.000 0.276 107 C C 3.355 178.348 174.990 0.005 0.000 1.195 107 C CA 1.728 60.739 59.018 -0.012 0.000 1.756 107 C CB -1.365 26.382 27.740 0.011 0.000 2.046 107 C HN 0.682 nan 8.230 nan 0.000 0.453 108 S N 1.079 116.790 115.700 0.018 0.000 2.419 108 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 108 S C 1.669 176.295 174.600 0.043 0.000 1.016 108 S CA 1.566 59.788 58.200 0.036 0.000 0.974 108 S CB -0.683 62.537 63.200 0.033 0.000 0.786 108 S HN 0.507 nan 8.310 nan 0.000 0.492 109 L N 1.410 122.641 121.223 0.013 0.000 2.093 109 L HA 0.183 4.522 4.340 -0.000 0.000 0.208 109 L C 2.138 179.048 176.870 0.065 0.000 1.085 109 L CA 1.431 56.278 54.840 0.011 0.000 0.755 109 L CB -0.667 41.354 42.059 -0.062 0.000 0.904 109 L HN 0.350 nan 8.230 nan 0.000 0.435 110 L N -1.481 119.721 121.223 -0.036 0.000 2.141 110 L HA -0.224 4.115 4.340 -0.000 0.000 0.209 110 L C 2.492 179.536 176.870 0.290 0.000 1.094 110 L CA 1.091 55.942 54.840 0.018 0.000 0.763 110 L CB -0.871 41.037 42.059 -0.251 0.000 0.908 110 L HN 0.360 nan 8.230 nan 0.000 0.437 111 C N -0.661 118.752 119.300 0.189 0.000 2.467 111 C HA -0.037 4.423 4.460 -0.000 0.000 0.279 111 C C 0.465 175.562 174.990 0.178 0.000 1.347 111 C CA 0.150 59.284 59.018 0.192 0.000 1.748 111 C CB -0.832 26.985 27.740 0.128 0.000 1.977 111 C HN 0.440 nan 8.230 nan 0.000 0.501 112 D N -0.342 120.148 120.400 0.150 0.000 2.330 112 D HA 0.287 4.926 4.640 -0.000 0.000 0.249 112 D C -2.493 173.852 176.300 0.076 0.000 1.306 112 D CA -0.705 53.363 54.000 0.114 0.000 0.956 112 D CB 1.122 41.975 40.800 0.088 0.000 1.261 112 D HN 0.141 nan 8.370 nan 0.000 0.544 113 P HA 0.150 nan 4.420 nan 0.000 0.291 113 P C -0.496 176.717 177.300 -0.144 0.000 1.287 113 P CA -0.420 62.552 63.100 -0.212 0.000 0.767 113 P CB 0.717 31.839 31.700 -0.964 0.000 1.290 114 N N -0.887 117.711 118.700 -0.170 0.000 2.312 114 N HA 0.312 5.052 4.740 -0.000 0.000 0.296 114 N C -2.065 173.420 175.510 -0.041 0.000 1.193 114 N CA -1.453 51.563 53.050 -0.057 0.000 0.773 114 N CB 1.524 39.998 38.487 -0.022 0.000 1.435 114 N HN 0.212 nan 8.380 nan 0.000 0.484 115 P HA 0.104 nan 4.420 nan 0.000 0.229 115 P C 0.482 177.781 177.300 -0.001 0.000 1.160 115 P CA 0.745 63.853 63.100 0.013 0.000 0.855 115 P CB 1.112 32.825 31.700 0.021 0.000 0.898 116 D N -0.519 119.880 120.400 -0.002 0.000 2.355 116 D HA -0.050 4.590 4.640 -0.000 0.000 0.206 116 D C 0.702 176.999 176.300 -0.006 0.000 1.010 116 D CA 0.519 54.518 54.000 -0.002 0.000 0.875 116 D CB 0.276 41.077 40.800 0.002 0.000 0.966 116 D HN -0.091 nan 8.370 nan 0.000 0.512 117 D N 0.464 120.858 120.400 -0.010 0.000 2.333 117 D HA 0.043 4.683 4.640 -0.000 0.000 0.208 117 D C -1.754 174.534 176.300 -0.020 0.000 0.984 117 D CA -0.169 53.825 54.000 -0.011 0.000 0.873 117 D CB -1.062 39.734 40.800 -0.006 0.000 0.935 117 D HN 0.241 nan 8.370 nan 0.000 0.521 118 P HA -0.158 nan 4.420 nan 0.000 0.238 118 P C 1.090 178.370 177.300 -0.034 0.000 1.066 118 P CA 0.406 63.478 63.100 -0.047 0.000 0.836 118 P CB -0.054 31.621 31.700 -0.041 0.000 0.743 119 L N 4.101 125.303 121.223 -0.035 0.000 2.044 119 L HA -0.058 4.282 4.340 -0.000 0.000 0.205 119 L C 0.634 177.486 176.870 -0.030 0.000 1.075 119 L CA 1.306 56.131 54.840 -0.024 0.000 0.747 119 L CB 0.303 42.350 42.059 -0.019 0.000 0.903 119 L HN 0.009 nan 8.230 nan 0.000 0.435 120 V N 1.048 120.931 119.914 -0.051 0.000 2.277 120 V HA 0.186 4.306 4.120 -0.000 0.000 0.269 120 V C -1.631 174.428 176.094 -0.059 0.000 1.036 120 V CA -1.002 61.266 62.300 -0.053 0.000 0.821 120 V CB 0.763 32.540 31.823 -0.076 0.000 1.052 120 V HN 0.139 nan 8.190 nan 0.000 0.462 121 P HA -0.094 nan 4.420 nan 0.000 0.220 121 P C 1.527 178.818 177.300 -0.015 0.000 1.148 121 P CA 0.883 63.969 63.100 -0.023 0.000 0.803 121 P CB 0.389 32.084 31.700 -0.009 0.000 0.782 122 E N -0.286 119.909 120.200 -0.008 0.000 2.070 122 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 122 E C 1.987 178.591 176.600 0.008 0.000 1.004 122 E CA 1.254 57.662 56.400 0.013 0.000 0.805 122 E CB -0.611 29.107 29.700 0.030 0.000 0.744 122 E HN 0.371 nan 8.360 nan 0.000 0.451 123 I N 0.669 121.201 120.570 -0.063 0.000 2.400 123 I HA -0.106 4.063 4.170 -0.000 0.000 0.248 123 I C 2.630 178.710 176.117 -0.062 0.000 1.109 123 I CA 0.614 61.838 61.300 -0.127 0.000 1.425 123 I CB -0.383 37.359 38.000 -0.429 0.000 1.094 123 I HN -0.038 nan 8.210 nan 0.000 0.425 124 A N 2.449 125.217 122.820 -0.087 0.000 1.892 124 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 124 A C 2.424 180.023 177.584 0.024 0.000 1.188 124 A CA 2.453 54.456 52.037 -0.056 0.000 0.631 124 A CB -0.851 18.114 19.000 -0.059 0.000 0.822 124 A HN 0.531 nan 8.150 nan 0.000 0.447 125 R N -0.602 119.909 120.500 0.018 0.000 2.091 125 R HA -0.107 4.232 4.340 -0.000 0.000 0.238 125 R C 1.751 178.075 176.300 0.040 0.000 1.136 125 R CA 1.764 57.879 56.100 0.025 0.000 0.959 125 R CB -0.765 29.548 30.300 0.021 0.000 0.856 125 R HN 0.401 nan 8.270 nan 0.000 0.437 126 I N 0.616 121.233 120.570 0.077 0.000 2.286 126 I HA -0.240 3.929 4.170 -0.000 0.000 0.248 126 I C 2.411 178.592 176.117 0.107 0.000 1.115 126 I CA 1.294 62.662 61.300 0.113 0.000 1.392 126 I CB -1.158 36.958 38.000 0.194 0.000 1.065 126 I HN 0.167 nan 8.210 nan 0.000 0.418 127 Y N 2.427 122.683 120.300 -0.074 0.000 2.200 127 Y HA -0.220 4.330 4.550 -0.000 0.000 0.290 127 Y C 2.493 178.271 175.900 -0.203 0.000 1.137 127 Y CA 1.559 59.489 58.100 -0.283 0.000 1.163 127 Y CB -0.077 38.048 38.460 -0.558 0.000 0.988 127 Y HN -0.027 nan 8.280 nan 0.000 0.518 128 K N -0.349 119.992 120.400 -0.099 0.000 2.015 128 K HA -0.163 4.157 4.320 -0.000 0.000 0.220 128 K C 0.956 177.431 176.600 -0.208 0.000 1.055 128 K CA 2.223 58.429 56.287 -0.136 0.000 0.951 128 K CB -1.151 31.323 32.500 -0.044 0.000 0.725 128 K HN 0.324 nan 8.250 nan 0.000 0.449 129 T N 0.139 114.608 114.554 -0.142 0.000 3.571 129 T HA 0.123 4.472 4.350 -0.000 0.000 0.292 129 T C -0.784 173.862 174.700 -0.091 0.000 0.994 129 T CA -0.428 61.598 62.100 -0.123 0.000 0.996 129 T CB 0.314 69.135 68.868 -0.078 0.000 1.185 129 T HN 0.026 nan 8.240 nan 0.000 0.482 130 D N 0.863 121.202 120.400 -0.101 0.000 3.220 130 D HA 0.224 4.864 4.640 -0.000 0.000 0.309 130 D C 1.370 177.661 176.300 -0.016 0.000 1.276 130 D CA -0.395 53.581 54.000 -0.040 0.000 0.736 130 D CB 0.363 41.165 40.800 0.003 0.000 1.304 130 D HN -0.154 nan 8.370 nan 0.000 0.582 131 R N 0.416 120.868 120.500 -0.080 0.000 2.080 131 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 131 R C 1.660 178.017 176.300 0.095 0.000 1.137 131 R CA 1.291 57.380 56.100 -0.019 0.000 0.943 131 R CB -0.483 29.752 30.300 -0.107 0.000 0.846 131 R HN 0.429 nan 8.270 nan 0.000 0.431 132 E N 1.090 121.310 120.200 0.034 0.000 2.164 132 E HA -0.316 4.034 4.350 -0.000 0.000 0.233 132 E C 1.934 178.561 176.600 0.045 0.000 1.073 132 E CA 2.699 59.117 56.400 0.030 0.000 0.941 132 E CB -0.140 29.566 29.700 0.010 0.000 0.820 132 E HN 0.289 nan 8.360 nan 0.000 0.486 133 K N -1.276 119.158 120.400 0.056 0.000 2.002 133 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 133 K C 2.308 178.955 176.600 0.078 0.000 1.048 133 K CA 1.521 57.840 56.287 0.053 0.000 0.930 133 K CB -0.568 31.968 32.500 0.059 0.000 0.714 133 K HN 0.344 nan 8.250 nan 0.000 0.438 134 Y N 2.008 122.335 120.300 0.044 0.000 2.030 134 Y HA -0.388 4.162 4.550 -0.000 0.000 0.272 134 Y C 1.822 177.769 175.900 0.079 0.000 1.185 134 Y CA 2.313 60.490 58.100 0.128 0.000 1.120 134 Y CB -0.476 38.090 38.460 0.178 0.000 0.955 134 Y HN 0.225 nan 8.280 nan 0.000 0.495 135 N N 0.477 119.153 118.700 -0.040 0.000 2.223 135 N HA -0.219 4.521 4.740 -0.000 0.000 0.185 135 N C 2.020 177.401 175.510 -0.215 0.000 1.016 135 N CA 1.553 54.487 53.050 -0.192 0.000 0.863 135 N CB -0.525 37.976 38.487 0.023 0.000 0.983 135 N HN 0.496 nan 8.380 nan 0.000 0.429 136 R N 1.150 121.570 120.500 -0.134 0.000 2.082 136 R HA -0.088 4.251 4.340 -0.000 0.000 0.234 136 R C 2.095 178.286 176.300 -0.183 0.000 1.136 136 R CA 1.430 57.459 56.100 -0.117 0.000 0.935 136 R CB -0.313 29.945 30.300 -0.069 0.000 0.842 136 R HN 0.057 nan 8.270 nan 0.000 0.430 137 I N 1.314 121.700 120.570 -0.306 0.000 2.286 137 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 137 I C 2.590 178.333 176.117 -0.623 0.000 1.115 137 I CA 1.383 62.367 61.300 -0.526 0.000 1.392 137 I CB -0.416 36.995 38.000 -0.983 0.000 1.065 137 I HN 0.349 nan 8.210 nan 0.000 0.418 138 A N 0.809 123.292 122.820 -0.561 0.000 1.858 138 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 138 A C 2.472 179.956 177.584 -0.167 0.000 1.190 138 A CA 1.742 53.547 52.037 -0.387 0.000 0.617 138 A CB -0.609 17.957 19.000 -0.723 0.000 0.827 138 A HN 0.310 nan 8.150 nan 0.000 0.443 139 R N -0.872 119.525 120.500 -0.172 0.000 2.115 139 R HA -0.100 4.240 4.340 -0.000 0.000 0.230 139 R C 2.229 178.561 176.300 0.053 0.000 1.111 139 R CA 1.360 57.436 56.100 -0.041 0.000 0.976 139 R CB -0.237 30.029 30.300 -0.057 0.000 0.870 139 R HN 0.736 nan 8.270 nan 0.000 0.445 140 E N -0.396 119.832 120.200 0.047 0.000 2.085 140 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 140 E C 1.393 178.128 176.600 0.224 0.000 0.994 140 E CA 1.281 57.743 56.400 0.104 0.000 0.801 140 E CB 0.001 29.763 29.700 0.103 0.000 0.743 140 E HN 0.312 nan 8.360 nan 0.000 0.453 141 W N 0.516 121.837 121.300 0.036 0.000 2.388 141 W HA -0.090 4.570 4.660 0.000 0.000 0.294 141 W C 2.462 179.138 176.519 0.261 0.000 1.212 141 W CA 1.456 58.954 57.345 0.256 0.000 1.271 141 W CB -0.962 28.706 29.460 0.347 0.000 1.126 141 W HN 0.074 nan 8.180 nan 0.000 0.535 142 T N 0.231 115.052 114.554 0.445 0.000 2.635 142 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 142 T C 1.786 176.554 174.700 0.114 0.000 1.040 142 T CA 1.740 64.031 62.100 0.318 0.000 1.156 142 T CB -0.512 68.542 68.868 0.311 0.000 0.863 142 T HN 0.149 nan 8.240 nan 0.000 0.430 143 Q N 0.969 120.806 119.800 0.062 0.000 2.014 143 Q HA -0.149 4.190 4.340 -0.000 0.000 0.207 143 Q C 2.449 178.372 176.000 -0.129 0.000 0.993 143 Q CA 1.589 57.374 55.803 -0.031 0.000 0.850 143 Q CB -0.262 28.453 28.738 -0.039 0.000 0.916 143 Q HN 0.547 nan 8.270 nan 0.000 0.417 144 K N -0.873 119.365 120.400 -0.270 0.000 2.103 144 K HA -0.117 4.203 4.320 -0.000 0.000 0.204 144 K C 1.675 177.867 176.600 -0.681 0.000 1.052 144 K CA 1.264 57.167 56.287 -0.639 0.000 0.945 144 K CB 0.112 31.915 32.500 -1.161 0.000 0.722 144 K HN 0.266 nan 8.250 nan 0.000 0.443 145 Y N -1.529 118.748 120.300 -0.037 0.000 2.585 145 Y HA 0.289 4.839 4.550 -0.001 0.000 0.272 145 Y C 2.003 177.882 175.900 -0.036 0.000 1.119 145 Y CA -0.001 58.081 58.100 -0.030 0.000 1.255 145 Y CB -0.096 38.353 38.460 -0.018 0.000 1.284 145 Y HN -0.070 nan 8.280 nan 0.000 0.499 146 A N 1.485 124.330 122.820 0.042 0.000 1.855 146 A HA 0.087 4.407 4.320 -0.000 0.000 0.213 146 A C 1.320 178.799 177.584 -0.174 0.000 1.195 146 A CA 1.015 52.906 52.037 -0.244 0.000 0.610 146 A CB -0.611 18.052 19.000 -0.561 0.000 0.837 146 A HN 0.339 nan 8.150 nan 0.000 0.444 147 M N 0.000 119.538 119.600 -0.104 0.000 2.572 147 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 147 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 147 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 147 M HN 0.000 nan 8.290 nan 0.000 0.411