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 2wdi_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIGG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 K N 2.034 122.450 120.400 0.027 0.000 2.441 2 K HA -0.074 4.246 4.320 -0.000 0.000 0.273 2 K C 0.526 177.146 176.600 0.033 0.000 1.090 2 K CA 0.857 57.159 56.287 0.025 0.000 1.158 2 K CB 0.606 33.118 32.500 0.021 0.000 0.847 2 K HN 0.756 nan 8.250 nan 0.000 0.483 3 E N 1.869 122.087 120.200 0.030 0.000 2.372 3 E HA -0.053 4.297 4.350 -0.000 0.000 0.201 3 E C 0.515 177.130 176.600 0.025 0.000 0.938 3 E CA -0.076 56.348 56.400 0.040 0.000 0.944 3 E CB -0.177 29.551 29.700 0.046 0.000 0.937 3 E HN 0.424 nan 8.360 nan 0.000 0.495 4 V N 1.142 121.059 119.914 0.006 0.000 2.500 4 V HA 0.260 4.380 4.120 -0.000 0.000 0.267 4 V C 0.700 176.778 176.094 -0.026 0.000 0.977 4 V CA 0.041 62.331 62.300 -0.017 0.000 1.151 4 V CB -0.961 30.851 31.823 -0.019 0.000 1.013 4 V HN 0.330 nan 8.190 nan 0.000 0.467 5 A N 5.125 127.912 122.820 -0.056 0.000 2.599 5 A HA 0.797 5.117 4.320 -0.000 0.000 0.257 5 A C 0.250 177.784 177.584 -0.084 0.000 1.641 5 A CA -0.240 51.748 52.037 -0.081 0.000 0.842 5 A CB 0.520 19.417 19.000 -0.172 0.000 1.599 5 A HN 1.206 nan 8.150 nan 0.000 0.585 6 V N -0.406 119.446 119.914 -0.103 0.000 2.409 6 V HA 0.284 4.404 4.120 -0.000 0.000 0.290 6 V C -0.577 175.505 176.094 -0.021 0.000 1.017 6 V CA -0.451 61.820 62.300 -0.049 0.000 0.841 6 V CB 0.768 32.570 31.823 -0.034 0.000 1.003 6 V HN 0.722 nan 8.190 nan 0.000 0.426 7 Y N 3.655 123.874 120.300 -0.135 0.000 2.142 7 Y HA 0.423 4.973 4.550 -0.000 0.000 0.367 7 Y C 0.499 176.344 175.900 -0.091 0.000 1.278 7 Y CA 0.130 58.159 58.100 -0.119 0.000 1.724 7 Y CB 0.635 39.041 38.460 -0.089 0.000 1.476 7 Y HN 0.650 nan 8.280 nan 0.000 0.685 8 Q N 2.234 121.783 119.800 -0.418 0.000 3.088 8 Q HA 0.272 4.612 4.340 -0.000 0.000 0.205 8 Q C -1.055 174.716 176.000 -0.381 0.000 0.782 8 Q CA -0.160 55.459 55.803 -0.307 0.000 0.897 8 Q CB -0.593 28.024 28.738 -0.201 0.000 1.495 8 Q HN 0.691 nan 8.270 nan 0.000 0.459 9 I N 5.491 125.889 120.570 -0.287 0.000 3.049 9 I HA -0.282 3.888 4.170 -0.000 0.000 0.126 9 I C -1.279 174.698 176.117 -0.232 0.000 0.920 9 I CA 0.593 61.772 61.300 -0.201 0.000 2.773 9 I CB -0.032 37.896 38.000 -0.121 0.000 0.831 9 I HN 0.569 nan 8.210 nan 0.000 0.349 10 P HA -0.012 nan 4.420 nan 0.000 0.220 10 P C 0.707 177.972 177.300 -0.058 0.000 1.152 10 P CA 1.149 64.126 63.100 -0.206 0.000 0.812 10 P CB 0.673 32.265 31.700 -0.180 0.000 0.792 11 V N -1.156 118.743 119.914 -0.025 0.000 3.426 11 V HA 0.199 4.319 4.120 -0.000 0.000 0.305 11 V C 1.381 177.476 176.094 0.001 0.000 1.350 11 V CA -0.785 61.520 62.300 0.007 0.000 1.013 11 V CB 0.494 32.335 31.823 0.031 0.000 1.191 11 V HN -0.282 nan 8.190 nan 0.000 0.479 12 L N 1.375 122.605 121.223 0.011 0.000 2.949 12 L HA 0.124 4.464 4.340 -0.000 0.000 0.263 12 L C 0.102 176.975 176.870 0.006 0.000 1.190 12 L CA 0.550 55.394 54.840 0.006 0.000 1.022 12 L CB -0.770 41.295 42.059 0.010 0.000 1.313 12 L HN 0.424 nan 8.230 nan 0.000 0.413 13 S N -0.507 115.199 115.700 0.010 0.000 2.456 13 S HA 0.431 4.901 4.470 -0.000 0.000 0.316 13 S C -2.124 172.485 174.600 0.015 0.000 1.089 13 S CA -1.208 57.008 58.200 0.027 0.000 1.101 13 S CB 1.711 64.953 63.200 0.069 0.000 0.995 13 S HN -0.061 nan 8.310 nan 0.000 0.468 14 P HA 0.009 nan 4.420 nan 0.000 0.276 14 P C -0.186 177.132 177.300 0.030 0.000 1.264 14 P CA -0.283 62.815 63.100 -0.004 0.000 0.815 14 P CB 0.219 31.916 31.700 -0.004 0.000 1.121 15 S N -1.078 114.631 115.700 0.015 0.000 2.546 15 S HA 0.330 4.800 4.470 -0.000 0.000 0.290 15 S C 0.819 175.515 174.600 0.160 0.000 1.290 15 S CA 0.063 58.303 58.200 0.067 0.000 1.069 15 S CB 0.075 63.283 63.200 0.014 0.000 0.846 15 S HN 0.590 nan 8.310 nan 0.000 0.495 16 G N 2.645 111.672 108.800 0.378 0.000 3.374 16 G HA2 0.670 4.630 3.960 -0.000 0.000 0.200 16 G HA3 0.670 4.630 3.960 -0.000 0.000 0.200 16 G C -0.171 174.741 174.900 0.020 0.000 1.801 16 G CA -0.834 44.354 45.100 0.147 0.000 0.842 16 G HN 0.755 nan 8.290 nan 0.000 0.688 17 R N -2.463 117.931 120.500 -0.176 0.000 2.741 17 R HA 0.672 5.012 4.340 -0.000 0.000 0.274 17 R C -1.404 174.775 176.300 -0.202 0.000 1.029 17 R CA -0.762 55.262 56.100 -0.127 0.000 0.880 17 R CB 2.260 32.498 30.300 -0.104 0.000 1.264 17 R HN 0.593 nan 8.270 nan 0.000 0.465 18 R N 0.470 120.883 120.500 -0.146 0.000 2.829 18 R HA 0.271 4.611 4.340 -0.000 0.000 0.283 18 R C -1.875 174.354 176.300 -0.119 0.000 1.013 18 R CA -0.422 55.583 56.100 -0.159 0.000 0.848 18 R CB 0.999 31.150 30.300 -0.249 0.000 1.291 18 R HN 0.736 nan 8.270 nan 0.000 0.496 19 E N 0.949 121.123 120.200 -0.044 0.000 1.824 19 E HA 0.449 4.799 4.350 -0.000 0.000 0.224 19 E C -1.783 174.909 176.600 0.154 0.000 1.787 19 E CA -0.474 55.954 56.400 0.046 0.000 1.066 19 E CB 0.231 29.943 29.700 0.021 0.000 1.445 19 E HN 0.453 nan 8.360 nan 0.000 0.599 20 L N -1.190 120.106 121.223 0.123 0.000 3.084 20 L HA 0.693 5.033 4.340 -0.000 0.000 0.308 20 L C -0.676 176.231 176.870 0.061 0.000 0.872 20 L CA 0.373 55.270 54.840 0.096 0.000 1.071 20 L CB 0.499 42.625 42.059 0.111 0.000 1.666 20 L HN 1.021 nan 8.230 nan 0.000 0.354 21 A N 0.329 123.170 122.820 0.036 0.000 2.404 21 A HA 0.514 4.834 4.320 -0.000 0.000 0.258 21 A C 1.495 179.102 177.584 0.039 0.000 1.644 21 A CA 0.912 52.966 52.037 0.028 0.000 0.847 21 A CB -1.182 17.824 19.000 0.011 0.000 1.473 21 A HN 1.564 nan 8.150 nan 0.000 0.602 22 A N -0.230 122.610 122.820 0.034 0.000 2.245 22 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 22 A C 1.378 178.999 177.584 0.062 0.000 1.171 22 A CA 1.886 53.950 52.037 0.045 0.000 0.688 22 A CB -1.010 18.012 19.000 0.037 0.000 0.781 22 A HN 0.787 nan 8.150 nan 0.000 0.479 23 D N -0.986 119.449 120.400 0.059 0.000 2.378 23 D HA -0.021 4.619 4.640 -0.000 0.000 0.227 23 D C 0.625 177.008 176.300 0.139 0.000 1.012 23 D CA 0.300 54.350 54.000 0.083 0.000 0.905 23 D CB -0.079 40.721 40.800 0.000 0.000 0.895 23 D HN 0.257 nan 8.370 nan 0.000 0.532 24 L N -0.117 121.176 121.223 0.117 0.000 2.347 24 L HA 0.339 4.679 4.340 -0.000 0.000 0.268 24 L C -2.152 174.778 176.870 0.100 0.000 1.019 24 L CA -2.341 52.575 54.840 0.127 0.000 0.806 24 L CB 0.579 42.701 42.059 0.105 0.000 1.339 24 L HN -0.354 nan 8.230 nan 0.000 0.463 25 P HA -0.047 nan 4.420 nan 0.000 0.197 25 P C -0.258 177.077 177.300 0.059 0.000 1.121 25 P CA 0.512 63.654 63.100 0.070 0.000 1.318 25 P CB 0.006 31.741 31.700 0.058 0.000 1.634 26 A N 2.896 125.754 122.820 0.062 0.000 2.666 26 A HA 0.190 4.510 4.320 -0.000 0.000 0.221 26 A C 0.510 178.122 177.584 0.048 0.000 2.097 26 A CA 0.390 52.458 52.037 0.052 0.000 0.835 26 A CB 0.290 19.322 19.000 0.053 0.000 1.409 26 A HN 0.274 nan 8.150 nan 0.000 0.531 27 E N 0.741 120.971 120.200 0.051 0.000 3.386 27 E HA 0.311 4.661 4.350 -0.000 0.000 0.236 27 E C -1.386 175.248 176.600 0.056 0.000 1.227 27 E CA -0.496 55.933 56.400 0.048 0.000 0.970 27 E CB 0.587 30.313 29.700 0.043 0.000 1.343 27 E HN 0.547 nan 8.360 nan 0.000 0.397 28 I N -0.265 120.340 120.570 0.059 0.000 2.919 28 I HA -0.053 4.117 4.170 -0.000 0.000 0.303 28 I C 0.299 176.457 176.117 0.068 0.000 1.221 28 I CA 0.223 61.562 61.300 0.066 0.000 1.444 28 I CB 0.035 38.075 38.000 0.065 0.000 1.331 28 I HN 0.140 nan 8.210 nan 0.000 0.572 29 N N 6.450 125.197 118.700 0.078 0.000 2.746 29 N HA 0.440 5.180 4.740 -0.000 0.000 0.250 29 N C -2.031 173.549 175.510 0.116 0.000 1.146 29 N CA -2.315 50.791 53.050 0.094 0.000 0.828 29 N CB 1.183 39.726 38.487 0.093 0.000 1.158 29 N HN 0.265 nan 8.380 nan 0.000 0.519 30 P HA -0.248 nan 4.420 nan 0.000 0.219 30 P C 0.944 178.362 177.300 0.198 0.000 1.158 30 P CA 1.452 64.634 63.100 0.136 0.000 0.895 30 P CB 0.074 31.836 31.700 0.104 0.000 0.792 31 H N -0.809 118.331 119.070 0.117 0.000 2.387 31 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 31 H C 1.795 177.286 175.328 0.271 0.000 1.099 31 H CA 1.381 57.531 56.048 0.170 0.000 1.315 31 H CB -0.971 28.849 29.762 0.096 0.000 1.380 31 H HN 0.047 nan 8.280 nan 0.000 0.513 32 L N -0.915 120.322 121.223 0.022 0.000 2.240 32 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 32 L C 1.531 178.415 176.870 0.023 0.000 1.106 32 L CA 0.551 55.369 54.840 -0.037 0.000 0.793 32 L CB -0.033 42.042 42.059 0.027 0.000 0.927 32 L HN 0.251 nan 8.230 nan 0.000 0.446 33 L N -1.401 119.879 121.223 0.094 0.000 2.131 33 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 33 L C 1.966 178.926 176.870 0.149 0.000 1.087 33 L CA 1.510 56.415 54.840 0.108 0.000 0.767 33 L CB -0.742 41.389 42.059 0.119 0.000 0.917 33 L HN 0.461 nan 8.230 nan 0.000 0.441 34 W N 0.897 122.205 121.300 0.012 0.000 2.355 34 W HA -0.171 4.489 4.660 -0.000 0.000 0.309 34 W C 2.323 178.864 176.519 0.036 0.000 1.206 34 W CA 1.639 59.008 57.345 0.040 0.000 1.284 34 W CB -0.084 29.406 29.460 0.050 0.000 1.145 34 W HN 0.126 nan 8.180 nan 0.000 0.502 35 E N -0.159 120.019 120.200 -0.037 0.000 2.130 35 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 35 E C 2.044 178.563 176.600 -0.136 0.000 0.998 35 E CA 2.066 58.326 56.400 -0.233 0.000 0.806 35 E CB -0.455 29.172 29.700 -0.122 0.000 0.738 35 E HN 0.261 nan 8.360 nan 0.000 0.459 36 V N 0.564 120.452 119.914 -0.044 0.000 2.488 36 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 36 V C 2.303 178.473 176.094 0.127 0.000 1.046 36 V CA 0.966 63.302 62.300 0.061 0.000 1.053 36 V CB -0.057 31.789 31.823 0.040 0.000 0.679 36 V HN 0.096 nan 8.190 nan 0.000 0.458 37 V N 0.563 120.496 119.914 0.032 0.000 2.515 37 V HA -0.204 3.916 4.120 -0.000 0.000 0.250 37 V C 2.529 178.565 176.094 -0.096 0.000 1.058 37 V CA 2.125 64.451 62.300 0.042 0.000 1.064 37 V CB -0.870 31.030 31.823 0.129 0.000 0.675 37 V HN 0.545 nan 8.190 nan 0.000 0.461 38 R N -0.553 119.795 120.500 -0.252 0.000 2.070 38 R HA -0.254 4.086 4.340 -0.000 0.000 0.233 38 R C 2.205 178.460 176.300 -0.075 0.000 1.137 38 R CA 2.308 58.230 56.100 -0.298 0.000 0.945 38 R CB -0.548 29.379 30.300 -0.622 0.000 0.845 38 R HN 0.579 nan 8.270 nan 0.000 0.430 39 W N 1.930 123.134 121.300 -0.159 0.000 2.338 39 W HA -0.209 4.450 4.660 -0.000 0.000 0.304 39 W C 2.023 178.385 176.519 -0.263 0.000 1.212 39 W CA 1.864 59.060 57.345 -0.248 0.000 1.264 39 W CB -0.202 29.052 29.460 -0.345 0.000 1.142 39 W HN 0.245 nan 8.180 nan 0.000 0.512 40 Q N -0.053 119.562 119.800 -0.310 0.000 1.965 40 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 40 Q C 2.346 178.023 176.000 -0.537 0.000 0.981 40 Q CA 2.120 57.592 55.803 -0.553 0.000 0.834 40 Q CB -0.846 27.749 28.738 -0.239 0.000 0.900 40 Q HN 0.325 nan 8.270 nan 0.000 0.426 41 L N 0.264 121.238 121.223 -0.415 0.000 2.450 41 L HA -0.171 4.169 4.340 -0.000 0.000 0.224 41 L C 2.128 178.813 176.870 -0.308 0.000 1.149 41 L CA 0.444 55.053 54.840 -0.386 0.000 0.816 41 L CB -0.459 41.404 42.059 -0.326 0.000 0.932 41 L HN 0.249 nan 8.230 nan 0.000 0.449 42 A N 1.486 124.130 122.820 -0.292 0.000 1.843 42 A HA -0.148 4.172 4.320 -0.000 0.000 0.213 42 A C 2.285 179.740 177.584 -0.215 0.000 1.239 42 A CA 1.180 53.111 52.037 -0.176 0.000 0.606 42 A CB -0.351 18.681 19.000 0.054 0.000 0.903 42 A HN 0.404 nan 8.150 nan 0.000 0.455 43 K N 0.653 120.809 120.400 -0.406 0.000 2.074 43 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 43 K C 1.983 178.413 176.600 -0.283 0.000 1.048 43 K CA 1.846 57.910 56.287 -0.372 0.000 0.926 43 K CB -0.572 31.526 32.500 -0.669 0.000 0.713 43 K HN 0.521 nan 8.250 nan 0.000 0.444 44 R N 1.853 122.140 120.500 -0.355 0.000 2.211 44 R HA -0.089 4.251 4.340 -0.000 0.000 0.240 44 R C 1.111 177.295 176.300 -0.194 0.000 1.144 44 R CA 0.498 56.434 56.100 -0.273 0.000 0.992 44 R CB -0.344 29.768 30.300 -0.313 0.000 0.869 44 R HN 0.148 nan 8.270 nan 0.000 0.462 45 R N 1.182 121.568 120.500 -0.189 0.000 2.924 45 R HA -0.050 4.290 4.340 -0.000 0.000 0.272 45 R C -0.354 175.903 176.300 -0.071 0.000 1.012 45 R CA 0.516 56.518 56.100 -0.163 0.000 1.171 45 R CB 0.366 30.502 30.300 -0.272 0.000 1.086 45 R HN 0.217 nan 8.270 nan 0.000 0.489 46 R N 1.125 121.594 120.500 -0.052 0.000 2.629 46 R HA 0.211 4.551 4.340 -0.000 0.000 0.275 46 R C -0.880 175.449 176.300 0.048 0.000 1.719 46 R CA -0.201 55.897 56.100 -0.003 0.000 1.472 46 R CB 0.914 31.195 30.300 -0.032 0.000 1.237 46 R HN 0.813 nan 8.270 nan 0.000 0.589 47 G N 1.830 110.709 108.800 0.132 0.000 2.472 47 G HA2 0.006 3.966 3.960 -0.000 0.000 0.291 47 G HA3 0.006 3.966 3.960 -0.000 0.000 0.291 47 G C 0.548 175.495 174.900 0.078 0.000 0.898 47 G CA 0.465 45.664 45.100 0.166 0.000 1.645 47 G HN 0.580 nan 8.290 nan 0.000 0.459 48 T N -1.174 113.417 114.554 0.062 0.000 3.541 48 T HA 0.546 4.896 4.350 -0.000 0.000 0.309 48 T C 0.359 175.078 174.700 0.031 0.000 0.973 48 T CA 0.237 62.358 62.100 0.034 0.000 0.993 48 T CB 0.435 69.313 68.868 0.017 0.000 1.206 48 T HN 0.803 nan 8.240 nan 0.000 0.489 49 A N 1.298 124.145 122.820 0.046 0.000 2.280 49 A HA 0.789 5.109 4.320 -0.000 0.000 0.320 49 A C 0.254 177.861 177.584 0.038 0.000 1.366 49 A CA -0.579 51.482 52.037 0.040 0.000 0.938 49 A CB 0.746 19.776 19.000 0.050 0.000 1.157 49 A HN 0.526 nan 8.150 nan 0.000 0.536 50 S N 1.876 117.592 115.700 0.026 0.000 2.648 50 S HA 0.907 5.377 4.470 -0.000 0.000 0.305 50 S C -0.268 174.344 174.600 0.020 0.000 1.094 50 S CA 0.214 58.427 58.200 0.022 0.000 0.983 50 S CB 1.561 64.769 63.200 0.013 0.000 1.101 50 S HN 1.442 nan 8.310 nan 0.000 0.514 51 T N 0.442 115.008 114.554 0.019 0.000 3.041 51 T HA 0.491 4.841 4.350 -0.000 0.000 0.321 51 T C -1.336 173.370 174.700 0.010 0.000 1.184 51 T CA -0.974 61.136 62.100 0.017 0.000 1.050 51 T CB 0.954 69.837 68.868 0.025 0.000 1.159 51 T HN 0.619 nan 8.240 nan 0.000 0.469 52 K N 1.833 122.236 120.400 0.004 0.000 2.368 52 K HA 0.400 4.720 4.320 -0.000 0.000 0.282 52 K C 0.879 177.479 176.600 0.001 0.000 1.035 52 K CA -0.328 55.957 56.287 -0.002 0.000 0.973 52 K CB 1.002 33.495 32.500 -0.012 0.000 0.957 52 K HN 0.713 nan 8.250 nan 0.000 0.474 53 T N 0.619 115.170 114.554 -0.004 0.000 2.889 53 T HA 0.031 4.381 4.350 -0.000 0.000 0.340 53 T C 1.469 176.164 174.700 -0.008 0.000 1.145 53 T CA -0.170 61.922 62.100 -0.013 0.000 0.986 53 T CB 0.592 69.450 68.868 -0.017 0.000 1.461 53 T HN 0.720 nan 8.240 nan 0.000 0.541 54 R N -0.885 119.604 120.500 -0.019 0.000 2.153 54 R HA 0.106 4.446 4.340 -0.000 0.000 0.218 54 R C 1.980 178.284 176.300 0.006 0.000 1.072 54 R CA 1.454 57.551 56.100 -0.005 0.000 0.990 54 R CB -0.750 29.535 30.300 -0.025 0.000 0.889 54 R HN 0.654 nan 8.270 nan 0.000 0.452 55 G N -0.085 108.712 108.800 -0.005 0.000 2.796 55 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.210 55 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.210 55 G C 0.765 175.660 174.900 -0.008 0.000 1.146 55 G CA -0.165 44.933 45.100 -0.004 0.000 0.779 55 G HN 0.370 nan 8.290 nan 0.000 0.535 56 E N -0.152 120.042 120.200 -0.011 0.000 2.478 56 E HA 0.159 4.509 4.350 -0.000 0.000 0.194 56 E C 0.454 177.031 176.600 -0.037 0.000 1.045 56 E CA -0.383 56.004 56.400 -0.022 0.000 0.868 56 E CB 0.748 30.438 29.700 -0.018 0.000 0.885 56 E HN 0.148 nan 8.360 nan 0.000 0.505 57 V N 1.295 121.196 119.914 -0.022 0.000 2.811 57 V HA 0.059 4.179 4.120 -0.000 0.000 0.302 57 V C 1.091 177.095 176.094 -0.150 0.000 1.063 57 V CA 0.379 62.648 62.300 -0.052 0.000 1.088 57 V CB 1.316 33.183 31.823 0.072 0.000 0.982 57 V HN 0.266 nan 8.190 nan 0.000 0.485 58 A N 5.055 127.653 122.820 -0.369 0.000 2.276 58 A HA 0.051 4.371 4.320 -0.000 0.000 0.205 58 A C 0.189 177.477 177.584 -0.493 0.000 1.234 58 A CA 0.749 52.517 52.037 -0.448 0.000 0.797 58 A CB -0.833 17.887 19.000 -0.466 0.000 0.769 58 A HN 0.743 nan 8.150 nan 0.000 0.491 59 Y N -2.059 118.198 120.300 -0.071 0.000 2.675 59 Y HA 0.605 5.155 4.550 -0.000 0.000 0.328 59 Y C 0.996 176.847 175.900 -0.083 0.000 1.092 59 Y CA -1.260 56.789 58.100 -0.086 0.000 1.190 59 Y CB 0.140 38.526 38.460 -0.122 0.000 1.350 59 Y HN -0.024 nan 8.280 nan 0.000 0.525 60 S N -0.568 115.204 115.700 0.119 0.000 2.600 60 S HA 0.335 4.805 4.470 -0.000 0.000 0.265 60 S C 1.110 175.702 174.600 -0.013 0.000 1.325 60 S CA 0.079 58.294 58.200 0.024 0.000 1.002 60 S CB 0.278 63.478 63.200 0.001 0.000 0.921 60 S HN 0.950 nan 8.310 nan 0.000 0.554 61 G N 1.748 110.533 108.800 -0.025 0.000 3.189 61 G HA2 0.127 4.087 3.960 -0.000 0.000 0.225 61 G HA3 0.127 4.087 3.960 -0.000 0.000 0.225 61 G C 0.480 175.348 174.900 -0.054 0.000 1.159 61 G CA -0.402 44.674 45.100 -0.040 0.000 0.763 61 G HN 0.678 nan 8.290 nan 0.000 0.549 62 R N 1.347 121.814 120.500 -0.056 0.000 2.538 62 R HA 0.064 4.404 4.340 -0.000 0.000 0.282 62 R C 0.296 176.544 176.300 -0.087 0.000 1.009 62 R CA -0.062 56.004 56.100 -0.056 0.000 1.063 62 R CB 0.394 30.665 30.300 -0.048 0.000 0.945 62 R HN 0.134 nan 8.270 nan 0.000 0.414 63 K N 5.410 125.770 120.400 -0.066 0.000 2.378 63 K HA -0.027 4.293 4.320 -0.000 0.000 0.288 63 K C 1.294 177.833 176.600 -0.101 0.000 1.057 63 K CA -0.067 56.170 56.287 -0.084 0.000 0.971 63 K CB 0.489 32.967 32.500 -0.037 0.000 0.975 63 K HN 0.701 nan 8.250 nan 0.000 0.475 64 I N 4.789 125.225 120.570 -0.223 0.000 2.315 64 I HA -0.166 4.004 4.170 -0.000 0.000 0.251 64 I C -0.253 175.816 176.117 -0.080 0.000 1.125 64 I CA 1.080 62.213 61.300 -0.278 0.000 1.392 64 I CB 0.232 37.898 38.000 -0.557 0.000 1.065 64 I HN 0.601 nan 8.210 nan 0.000 0.424 65 W N -1.226 120.104 121.300 0.050 0.000 3.062 65 W HA 0.349 5.009 4.660 -0.000 0.000 0.336 65 W C -2.017 174.516 176.519 0.025 0.000 1.224 65 W CA -2.005 55.365 57.345 0.041 0.000 1.159 65 W CB -0.994 28.502 29.460 0.059 0.000 1.454 65 W HN -0.372 nan 8.180 nan 0.000 0.569 66 P HA -0.229 nan 4.420 nan 0.000 0.219 66 P C 0.328 177.687 177.300 0.098 0.000 1.144 66 P CA 2.415 65.593 63.100 0.130 0.000 0.806 66 P CB 0.186 31.935 31.700 0.082 0.000 0.771 67 Q N -3.097 116.812 119.800 0.181 0.000 2.447 67 Q HA -0.245 4.095 4.340 -0.000 0.000 0.316 67 Q C -0.090 175.929 176.000 0.032 0.000 1.448 67 Q CA 1.377 57.254 55.803 0.122 0.000 0.804 67 Q CB -1.912 26.861 28.738 0.058 0.000 1.107 67 Q HN 0.183 nan 8.270 nan 0.000 0.373 68 K N -0.207 120.215 120.400 0.037 0.000 2.181 68 K HA 0.181 4.500 4.320 -0.000 0.000 0.341 68 K C -0.929 175.696 176.600 0.041 0.000 0.699 68 K CA 0.038 56.287 56.287 -0.063 0.000 0.468 68 K CB -0.311 31.983 32.500 -0.342 0.000 2.330 68 K HN 0.421 nan 8.250 nan 0.000 0.838 69 H N 1.143 120.223 119.070 0.016 0.000 4.154 69 H HA 0.041 4.597 4.556 -0.000 0.000 0.224 69 H C -0.007 175.305 175.328 -0.026 0.000 1.227 69 H CA 0.824 56.869 56.048 -0.004 0.000 1.274 69 H CB -0.350 29.412 29.762 -0.001 0.000 1.426 69 H HN 0.420 nan 8.280 nan 0.000 0.788 70 T N -4.755 109.832 114.554 0.056 0.000 2.959 70 T HA 0.209 4.559 4.350 -0.000 0.000 0.254 70 T C 1.874 176.519 174.700 -0.092 0.000 1.003 70 T CA 0.182 62.247 62.100 -0.058 0.000 0.950 70 T CB 0.658 69.432 68.868 -0.157 0.000 1.090 70 T HN 0.468 nan 8.240 nan 0.000 0.503 71 G N 2.390 111.168 108.800 -0.036 0.000 2.155 71 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 71 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 71 G C 0.114 174.963 174.900 -0.086 0.000 0.983 71 G CA -0.051 45.022 45.100 -0.045 0.000 0.676 71 G HN 0.597 nan 8.290 nan 0.000 0.528 72 R N 0.046 120.458 120.500 -0.146 0.000 2.643 72 R HA 0.737 5.077 4.340 -0.000 0.000 0.272 72 R C 0.514 176.846 176.300 0.052 0.000 0.995 72 R CA -0.122 55.851 56.100 -0.212 0.000 1.032 72 R CB 1.013 30.796 30.300 -0.862 0.000 1.126 72 R HN 0.634 nan 8.270 nan 0.000 0.505 73 A N 2.698 125.615 122.820 0.161 0.000 2.492 73 A HA 0.145 4.465 4.320 -0.000 0.000 0.254 73 A C 0.356 177.940 177.584 -0.001 0.000 1.091 73 A CA -0.313 51.756 52.037 0.054 0.000 0.768 73 A CB -0.058 18.908 19.000 -0.057 0.000 1.028 73 A HN 0.702 nan 8.150 nan 0.000 0.498 74 R N 2.838 123.306 120.500 -0.054 0.000 2.500 74 R HA 0.133 4.473 4.340 -0.000 0.000 0.281 74 R C -0.756 175.344 176.300 -0.334 0.000 0.953 74 R CA 0.764 56.823 56.100 -0.069 0.000 1.108 74 R CB -0.001 30.273 30.300 -0.043 0.000 0.901 74 R HN 0.725 nan 8.270 nan 0.000 0.410 75 H N 0.630 119.654 119.070 -0.075 0.000 3.016 75 H HA 0.400 4.956 4.556 -0.000 0.000 0.362 75 H C 0.138 175.364 175.328 -0.169 0.000 1.233 75 H CA -0.328 55.603 56.048 -0.194 0.000 1.124 75 H CB 2.018 31.489 29.762 -0.485 0.000 1.850 75 H HN 0.775 nan 8.280 nan 0.000 0.549 76 G N 0.082 108.918 108.800 0.061 0.000 3.434 76 G HA2 0.120 4.080 3.960 -0.000 0.000 0.192 76 G HA3 0.120 4.080 3.960 -0.000 0.000 0.192 76 G C -0.153 174.666 174.900 -0.136 0.000 1.704 76 G CA -0.276 44.805 45.100 -0.032 0.000 0.936 76 G HN 0.673 nan 8.290 nan 0.000 0.623 77 D N 0.138 120.449 120.400 -0.149 0.000 2.423 77 D HA 0.111 4.751 4.640 -0.000 0.000 0.255 77 D C 1.105 177.122 176.300 -0.473 0.000 1.174 77 D CA -0.569 53.277 54.000 -0.257 0.000 1.008 77 D CB 1.454 42.155 40.800 -0.165 0.000 1.101 77 D HN 0.343 nan 8.370 nan 0.000 0.516 78 I N -2.579 117.567 120.570 -0.706 0.000 3.826 78 I HA 0.310 4.480 4.170 -0.000 0.000 0.319 78 I C 0.904 176.494 176.117 -0.878 0.000 1.394 78 I CA -0.305 60.232 61.300 -1.272 0.000 1.197 78 I CB -0.668 36.523 38.000 -1.348 0.000 1.096 78 I HN 0.466 nan 8.210 nan 0.000 0.409 79 G N 0.836 109.393 108.800 -0.405 0.000 2.921 79 G HA2 0.392 4.352 3.960 -0.000 0.000 0.213 79 G HA3 0.392 4.352 3.960 -0.000 0.000 0.213 79 G C 0.792 175.672 174.900 -0.033 0.000 1.143 79 G CA 0.385 45.412 45.100 -0.121 0.000 0.764 79 G HN 0.578 nan 8.290 nan 0.000 0.542 80 A N 1.830 124.645 122.820 -0.008 0.000 2.540 80 A HA 0.418 4.738 4.320 -0.000 0.000 0.239 80 A C -0.278 177.394 177.584 0.147 0.000 1.061 80 A CA -0.572 51.524 52.037 0.100 0.000 0.758 80 A CB 0.584 19.695 19.000 0.185 0.000 0.991 80 A HN 0.159 nan 8.150 nan 0.000 0.502 81 P HA -0.150 nan 4.420 nan 0.000 0.226 81 P C 0.853 178.159 177.300 0.010 0.000 1.146 81 P CA 1.083 64.199 63.100 0.027 0.000 0.773 81 P CB -0.271 31.413 31.700 -0.027 0.000 0.772 82 I N -6.358 114.196 120.570 -0.027 0.000 3.752 82 I HA 0.221 4.391 4.170 -0.000 0.000 0.313 82 I C 0.484 176.424 176.117 -0.295 0.000 1.304 82 I CA 0.037 61.250 61.300 -0.146 0.000 1.171 82 I CB -1.078 36.810 38.000 -0.187 0.000 1.038 82 I HN -0.307 nan 8.210 nan 0.000 0.427 83 F N 0.134 120.021 119.950 -0.105 0.000 2.683 83 F HA 0.312 4.839 4.527 -0.000 0.000 0.306 83 F C 1.380 177.124 175.800 -0.093 0.000 1.102 83 F CA -0.090 57.826 58.000 -0.139 0.000 1.244 83 F CB 0.587 39.451 39.000 -0.226 0.000 1.029 83 F HN -0.014 nan 8.300 nan 0.000 0.545 84 V N 0.250 120.215 119.914 0.084 0.000 0.651 84 V HA -0.469 3.651 4.120 -0.000 0.000 0.092 84 V C 2.315 178.460 176.094 0.085 0.000 1.306 84 V CA 1.875 64.217 62.300 0.069 0.000 3.223 84 V CB -1.802 30.061 31.823 0.068 0.000 0.459 84 V HN 0.386 nan 8.190 nan 0.000 0.455 85 G N 1.201 110.054 108.800 0.088 0.000 2.469 85 G HA2 0.086 4.046 3.960 -0.000 0.000 0.220 85 G HA3 0.086 4.046 3.960 -0.000 0.000 0.220 85 G C 0.848 175.827 174.900 0.131 0.000 1.136 85 G CA 1.461 46.616 45.100 0.093 0.000 0.759 85 G HN 1.476 nan 8.290 nan 0.000 0.562 86 G N -0.153 108.689 108.800 0.070 0.000 2.597 86 G HA2 0.402 4.362 3.960 -0.000 0.000 0.283 86 G HA3 0.402 4.362 3.960 -0.000 0.000 0.283 86 G C 0.688 175.655 174.900 0.111 0.000 1.319 86 G CA 0.105 45.257 45.100 0.086 0.000 1.054 86 G HN 0.565 nan 8.290 nan 0.000 0.583 87 G N -2.257 106.592 108.800 0.082 0.000 2.537 87 G HA2 0.441 4.401 3.960 -0.000 0.000 0.273 87 G HA3 0.441 4.401 3.960 -0.000 0.000 0.273 87 G C -0.265 174.646 174.900 0.018 0.000 1.189 87 G CA -0.265 44.864 45.100 0.048 0.000 0.881 87 G HN 0.777 nan 8.290 nan 0.000 0.535 88 V N 1.047 120.965 119.914 0.007 0.000 2.732 88 V HA 0.242 4.362 4.120 -0.000 0.000 0.297 88 V C 1.108 177.172 176.094 -0.049 0.000 1.060 88 V CA -0.323 61.974 62.300 -0.005 0.000 1.038 88 V CB 1.328 33.158 31.823 0.012 0.000 1.003 88 V HN 0.543 nan 8.190 nan 0.000 0.481 89 V N 5.632 125.497 119.914 -0.080 0.000 2.403 89 V HA 0.058 4.178 4.120 -0.000 0.000 0.145 89 V C 0.743 176.708 176.094 -0.215 0.000 0.956 89 V CA 0.431 62.594 62.300 -0.229 0.000 1.390 89 V CB -0.431 31.230 31.823 -0.270 0.000 0.853 89 V HN 0.763 nan 8.190 nan 0.000 0.427 90 F N 2.041 122.001 119.950 0.016 0.000 2.625 90 F HA 0.362 4.889 4.527 0.000 0.000 0.373 90 F C 1.149 176.958 175.800 0.015 0.000 1.158 90 F CA -0.220 57.788 58.000 0.013 0.000 1.354 90 F CB -1.423 37.584 39.000 0.012 0.000 1.692 90 F HN 0.302 nan 8.300 nan 0.000 0.634 91 G N 1.532 110.410 108.800 0.130 0.000 2.616 91 G HA2 0.383 4.343 3.960 -0.000 0.000 0.268 91 G HA3 0.383 4.343 3.960 -0.000 0.000 0.268 91 G C -2.376 172.582 174.900 0.097 0.000 1.213 91 G CA -1.084 44.073 45.100 0.094 0.000 0.926 91 G HN 0.138 nan 8.290 nan 0.000 0.523 92 P HA 0.344 nan 4.420 nan 0.000 0.278 92 P C -0.939 176.393 177.300 0.053 0.000 1.238 92 P CA -0.322 62.818 63.100 0.067 0.000 0.794 92 P CB 1.589 33.329 31.700 0.066 0.000 0.955 93 K N 2.503 122.929 120.400 0.044 0.000 2.318 93 K HA 0.444 4.764 4.320 -0.000 0.000 0.249 93 K C -2.374 174.239 176.600 0.021 0.000 0.942 93 K CA -2.395 53.909 56.287 0.029 0.000 0.808 93 K CB 1.393 33.907 32.500 0.023 0.000 1.189 93 K HN 0.378 nan 8.250 nan 0.000 0.428 94 P HA 0.012 nan 4.420 nan 0.000 0.262 94 P C -0.550 176.746 177.300 -0.007 0.000 1.182 94 P CA 0.309 63.419 63.100 0.018 0.000 0.761 94 P CB 0.438 32.146 31.700 0.012 0.000 0.795 95 R N 0.781 121.273 120.500 -0.014 0.000 2.716 95 R HA 0.558 4.898 4.340 -0.000 0.000 0.271 95 R C -1.635 174.582 176.300 -0.139 0.000 1.028 95 R CA -1.024 55.014 56.100 -0.103 0.000 0.883 95 R CB 0.779 30.963 30.300 -0.192 0.000 1.250 95 R HN 0.246 nan 8.270 nan 0.000 0.465 96 D N 0.109 120.397 120.400 -0.187 0.000 2.175 96 D HA 0.248 4.888 4.640 -0.000 0.000 0.248 96 D C -0.610 175.532 176.300 -0.263 0.000 1.047 96 D CA -0.510 53.421 54.000 -0.115 0.000 0.883 96 D CB 0.910 41.684 40.800 -0.044 0.000 1.180 96 D HN 0.588 nan 8.370 nan 0.000 0.438 97 Y N 0.838 121.144 120.300 0.010 0.000 2.445 97 Y HA 0.148 4.698 4.550 -0.000 0.000 0.247 97 Y C 1.016 176.985 175.900 0.116 0.000 1.129 97 Y CA -0.359 57.769 58.100 0.047 0.000 1.251 97 Y CB 0.321 38.791 38.460 0.016 0.000 1.176 97 Y HN 0.343 nan 8.280 nan 0.000 0.522 98 S N 1.426 117.223 115.700 0.162 0.000 2.516 98 S HA 0.213 4.683 4.470 -0.000 0.000 0.282 98 S C -0.765 173.960 174.600 0.208 0.000 1.286 98 S CA -0.442 57.804 58.200 0.076 0.000 1.066 98 S CB -0.569 62.620 63.200 -0.018 0.000 0.884 98 S HN 0.304 nan 8.310 nan 0.000 0.491 99 Y N -0.545 119.840 120.300 0.142 0.000 2.442 99 Y HA 0.646 5.196 4.550 -0.000 0.000 0.344 99 Y C -0.131 175.958 175.900 0.314 0.000 0.976 99 Y CA -1.360 56.845 58.100 0.175 0.000 1.040 99 Y CB 0.382 38.930 38.460 0.147 0.000 1.228 99 Y HN 0.663 nan 8.280 nan 0.000 0.451 100 T N 2.825 117.507 114.554 0.213 0.000 2.743 100 T HA 0.338 4.688 4.350 -0.000 0.000 0.290 100 T C -0.262 174.404 174.700 -0.056 0.000 0.908 100 T CA -0.518 61.642 62.100 0.100 0.000 1.092 100 T CB 0.237 69.141 68.868 0.060 0.000 0.882 100 T HN 0.731 nan 8.240 nan 0.000 0.531 101 L N 5.343 126.305 121.223 -0.435 0.000 2.380 101 L HA 0.405 4.745 4.340 -0.000 0.000 0.273 101 L C -2.348 174.260 176.870 -0.436 0.000 1.138 101 L CA -2.117 52.378 54.840 -0.576 0.000 0.832 101 L CB 0.057 41.307 42.059 -1.348 0.000 1.124 101 L HN 0.401 nan 8.230 nan 0.000 0.454 102 P HA -0.004 nan 4.420 nan 0.000 0.255 102 P C 0.076 177.237 177.300 -0.232 0.000 1.173 102 P CA 0.348 63.341 63.100 -0.178 0.000 0.780 102 P CB 0.328 31.964 31.700 -0.106 0.000 0.758 103 K N 3.025 123.304 120.400 -0.201 0.000 2.107 103 K HA -0.260 4.060 4.320 -0.000 0.000 0.211 103 K C 1.701 178.212 176.600 -0.148 0.000 1.049 103 K CA 1.791 57.964 56.287 -0.190 0.000 0.927 103 K CB -0.088 32.341 32.500 -0.119 0.000 0.714 103 K HN 0.387 nan 8.250 nan 0.000 0.452 104 K N 0.191 120.528 120.400 -0.105 0.000 2.001 104 K HA -0.184 4.136 4.320 -0.000 0.000 0.214 104 K C 1.974 178.524 176.600 -0.083 0.000 1.050 104 K CA 1.911 58.155 56.287 -0.073 0.000 0.934 104 K CB -0.359 32.111 32.500 -0.050 0.000 0.718 104 K HN -0.024 nan 8.250 nan 0.000 0.443 105 V N 1.797 121.648 119.914 -0.105 0.000 2.568 105 V HA -0.249 3.871 4.120 -0.000 0.000 0.253 105 V C 2.189 178.198 176.094 -0.142 0.000 1.072 105 V CA 1.613 63.849 62.300 -0.106 0.000 1.084 105 V CB -0.637 31.115 31.823 -0.119 0.000 0.676 105 V HN 0.301 nan 8.190 nan 0.000 0.469 106 R N 0.048 120.419 120.500 -0.215 0.000 2.115 106 R HA -0.099 4.241 4.340 -0.000 0.000 0.230 106 R C 2.287 178.522 176.300 -0.108 0.000 1.111 106 R CA 1.058 57.018 56.100 -0.234 0.000 0.976 106 R CB -0.207 29.882 30.300 -0.351 0.000 0.870 106 R HN 0.541 nan 8.270 nan 0.000 0.445 107 K N 0.527 120.880 120.400 -0.078 0.000 2.029 107 K HA 0.009 4.329 4.320 -0.000 0.000 0.205 107 K C 2.019 178.621 176.600 0.004 0.000 1.042 107 K CA 0.515 56.788 56.287 -0.024 0.000 0.949 107 K CB 0.014 32.504 32.500 -0.016 0.000 0.740 107 K HN -0.098 nan 8.250 nan 0.000 0.442 108 K N 0.564 120.962 120.400 -0.003 0.000 2.077 108 K HA -0.200 4.120 4.320 -0.000 0.000 0.213 108 K C 2.250 178.867 176.600 0.028 0.000 1.051 108 K CA 1.986 58.283 56.287 0.018 0.000 0.929 108 K CB -0.917 31.588 32.500 0.009 0.000 0.715 108 K HN 0.378 nan 8.250 nan 0.000 0.451 109 G N 1.979 110.783 108.800 0.007 0.000 2.418 109 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 109 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 109 G C 1.556 176.471 174.900 0.024 0.000 1.158 109 G CA 0.355 45.466 45.100 0.018 0.000 0.771 109 G HN 0.154 nan 8.290 nan 0.000 0.545 110 L N 0.746 121.973 121.223 0.007 0.000 1.961 110 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 110 L C 3.259 180.134 176.870 0.008 0.000 1.072 110 L CA 2.188 57.013 54.840 -0.024 0.000 0.749 110 L CB -0.971 41.057 42.059 -0.051 0.000 0.889 110 L HN 0.332 nan 8.230 nan 0.000 0.432 111 A N -0.114 122.775 122.820 0.115 0.000 1.869 111 A HA -0.368 3.952 4.320 -0.000 0.000 0.218 111 A C 2.292 179.985 177.584 0.183 0.000 1.203 111 A CA 2.602 54.796 52.037 0.262 0.000 0.638 111 A CB -0.867 18.265 19.000 0.218 0.000 0.831 111 A HN 0.587 nan 8.150 nan 0.000 0.450 112 M N -0.460 119.209 119.600 0.116 0.000 2.192 112 M HA -0.255 4.225 4.480 -0.000 0.000 0.256 112 M C 2.127 178.482 176.300 0.092 0.000 1.076 112 M CA 1.930 57.288 55.300 0.096 0.000 1.075 112 M CB -0.260 32.383 32.600 0.073 0.000 1.368 112 M HN 0.496 nan 8.290 nan 0.000 0.406 113 A N -1.075 121.790 122.820 0.074 0.000 1.855 113 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 113 A C 2.046 179.678 177.584 0.080 0.000 1.191 113 A CA 1.874 53.947 52.037 0.059 0.000 0.613 113 A CB -1.108 17.906 19.000 0.023 0.000 0.829 113 A HN 0.354 nan 8.150 nan 0.000 0.442 114 V N 0.095 120.069 119.914 0.101 0.000 2.295 114 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 114 V C 3.059 179.273 176.094 0.201 0.000 1.049 114 V CA 1.922 64.328 62.300 0.177 0.000 1.024 114 V CB -1.452 30.566 31.823 0.325 0.000 0.648 114 V HN 0.645 nan 8.190 nan 0.000 0.447 115 A N 0.670 123.613 122.820 0.204 0.000 1.863 115 A HA -0.418 3.902 4.320 -0.000 0.000 0.218 115 A C 2.050 179.707 177.584 0.121 0.000 1.233 115 A CA 2.782 54.918 52.037 0.165 0.000 0.655 115 A CB -1.182 17.902 19.000 0.139 0.000 0.839 115 A HN 0.659 nan 8.150 nan 0.000 0.454 116 D N -1.334 119.127 120.400 0.101 0.000 2.154 116 D HA -0.265 4.375 4.640 -0.000 0.000 0.190 116 D C 2.067 178.413 176.300 0.077 0.000 1.003 116 D CA 2.136 56.184 54.000 0.080 0.000 0.849 116 D CB -0.124 40.718 40.800 0.072 0.000 0.942 116 D HN 0.300 nan 8.370 nan 0.000 0.446 117 R N 0.166 120.718 120.500 0.087 0.000 2.083 117 R HA -0.008 4.332 4.340 -0.000 0.000 0.237 117 R C 2.154 178.505 176.300 0.084 0.000 1.137 117 R CA 1.847 57.997 56.100 0.083 0.000 0.951 117 R CB -1.082 29.275 30.300 0.095 0.000 0.851 117 R HN 0.290 nan 8.270 nan 0.000 0.434 118 A N 0.165 123.048 122.820 0.105 0.000 1.902 118 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 118 A C 2.234 179.856 177.584 0.063 0.000 1.181 118 A CA 1.644 53.734 52.037 0.089 0.000 0.623 118 A CB -0.600 18.469 19.000 0.115 0.000 0.818 118 A HN 0.394 nan 8.150 nan 0.000 0.443 119 R N 0.032 120.572 120.500 0.066 0.000 2.103 119 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 119 R C 1.928 178.252 176.300 0.040 0.000 1.142 119 R CA 1.981 58.111 56.100 0.050 0.000 0.960 119 R CB -0.315 30.016 30.300 0.052 0.000 0.858 119 R HN 0.687 nan 8.270 nan 0.000 0.439 120 E N -1.579 118.646 120.200 0.042 0.000 2.265 120 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 120 E C 1.165 177.782 176.600 0.028 0.000 0.996 120 E CA 0.773 57.193 56.400 0.034 0.000 0.832 120 E CB 0.097 29.819 29.700 0.037 0.000 0.756 120 E HN 0.707 nan 8.360 nan 0.000 0.491 121 G N 0.859 109.679 108.800 0.033 0.000 2.234 121 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.235 121 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.235 121 G C 1.016 175.932 174.900 0.027 0.000 0.997 121 G CA 0.371 45.485 45.100 0.024 0.000 0.623 121 G HN 0.041 nan 8.290 nan 0.000 0.514 122 K N -0.072 120.350 120.400 0.036 0.000 2.442 122 K HA 0.097 4.417 4.320 -0.000 0.000 0.199 122 K C 1.428 178.063 176.600 0.058 0.000 1.044 122 K CA 0.553 56.867 56.287 0.044 0.000 0.941 122 K CB -0.349 32.181 32.500 0.050 0.000 0.759 122 K HN 0.596 nan 8.250 nan 0.000 0.472 123 L N 0.736 121.994 121.223 0.059 0.000 2.464 123 L HA 0.306 4.646 4.340 -0.000 0.000 0.264 123 L C -0.510 176.384 176.870 0.039 0.000 1.199 123 L CA -0.174 54.707 54.840 0.069 0.000 0.818 123 L CB 0.396 42.503 42.059 0.080 0.000 1.102 123 L HN 0.019 nan 8.230 nan 0.000 0.473 124 L N 4.054 125.300 121.223 0.038 0.000 2.705 124 L HA 0.345 4.685 4.340 -0.000 0.000 0.260 124 L C -1.924 174.946 176.870 0.001 0.000 0.921 124 L CA -0.356 54.489 54.840 0.007 0.000 0.948 124 L CB 1.637 43.717 42.059 0.035 0.000 1.427 124 L HN 0.375 nan 8.230 nan 0.000 0.432 125 L N 6.578 127.756 121.223 -0.075 0.000 2.407 125 L HA 0.424 4.764 4.340 -0.000 0.000 0.261 125 L C 0.525 177.347 176.870 -0.079 0.000 1.108 125 L CA -0.447 54.344 54.840 -0.080 0.000 0.995 125 L CB 0.414 42.341 42.059 -0.220 0.000 1.349 125 L HN 0.528 nan 8.230 nan 0.000 0.423 126 V N -0.052 119.836 119.914 -0.042 0.000 3.264 126 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 126 V C 0.767 176.727 176.094 -0.223 0.000 1.086 126 V CA -0.003 62.218 62.300 -0.133 0.000 1.090 126 V CB 2.136 33.917 31.823 -0.071 0.000 1.112 126 V HN 0.671 nan 8.190 nan 0.000 0.472 127 E N 1.251 121.263 120.200 -0.313 0.000 2.662 127 E HA 0.283 4.633 4.350 -0.000 0.000 0.205 127 E C 1.353 177.807 176.600 -0.242 0.000 1.003 127 E CA 0.502 56.748 56.400 -0.257 0.000 1.685 127 E CB -0.500 29.099 29.700 -0.168 0.000 2.386 127 E HN 1.145 nan 8.360 nan 0.000 1.092 128 A N 1.529 124.273 122.820 -0.127 0.000 2.102 128 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 128 A C -0.263 177.521 177.584 0.334 0.000 1.575 128 A CA 0.090 52.180 52.037 0.089 0.000 1.666 128 A CB -1.827 17.226 19.000 0.087 0.000 0.723 128 A HN 0.190 nan 8.150 nan 0.000 0.642 129 F N 0.512 120.562 119.950 0.167 0.000 2.626 129 F HA 0.199 4.726 4.527 0.000 0.000 0.368 129 F C 1.717 177.476 175.800 -0.068 0.000 1.227 129 F CA -0.282 57.606 58.000 -0.186 0.000 1.302 129 F CB -1.123 37.717 39.000 -0.266 0.000 1.733 129 F HN 0.448 nan 8.300 nan 0.000 0.672 130 A N 1.960 124.962 122.820 0.303 0.000 1.849 130 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 130 A C 2.135 179.811 177.584 0.153 0.000 1.202 130 A CA 1.230 53.417 52.037 0.250 0.000 0.629 130 A CB -1.363 17.843 19.000 0.343 0.000 0.834 130 A HN 0.587 nan 8.150 nan 0.000 0.447 131 G N 0.089 108.979 108.800 0.151 0.000 2.384 131 G HA2 0.254 4.214 3.960 -0.000 0.000 0.289 131 G HA3 0.254 4.214 3.960 -0.000 0.000 0.289 131 G C 0.571 175.487 174.900 0.027 0.000 0.823 131 G CA 0.533 45.688 45.100 0.092 0.000 1.740 131 G HN 0.649 nan 8.290 nan 0.000 0.422 132 V N 3.927 123.861 119.914 0.034 0.000 2.747 132 V HA -0.059 4.061 4.120 -0.000 0.000 0.147 132 V C 1.312 177.395 176.094 -0.018 0.000 0.734 132 V CA 0.342 62.647 62.300 0.007 0.000 1.291 132 V CB -0.359 31.475 31.823 0.018 0.000 0.874 132 V HN 0.750 nan 8.190 nan 0.000 0.384 133 N N 1.173 119.864 118.700 -0.016 0.000 1.801 133 N HA -0.034 4.706 4.740 -0.000 0.000 0.315 133 N C 0.313 175.803 175.510 -0.034 0.000 1.326 133 N CA 1.049 54.083 53.050 -0.026 0.000 0.840 133 N CB -0.433 38.046 38.487 -0.013 0.000 1.126 133 N HN 0.884 nan 8.380 nan 0.000 0.499 134 G N 1.789 110.550 108.800 -0.066 0.000 2.459 134 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.290 134 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.290 134 G C 0.317 175.186 174.900 -0.051 0.000 0.646 134 G CA 0.114 45.163 45.100 -0.085 0.000 2.078 134 G HN 0.417 nan 8.290 nan 0.000 0.508 135 K N 1.750 122.143 120.400 -0.012 0.000 2.367 135 K HA 0.386 4.706 4.320 -0.000 0.000 0.263 135 K C 1.463 178.090 176.600 0.045 0.000 1.000 135 K CA -0.305 55.987 56.287 0.009 0.000 0.891 135 K CB 0.963 33.475 32.500 0.020 0.000 1.117 135 K HN 0.110 nan 8.250 nan 0.000 0.443 136 T N 3.296 117.872 114.554 0.036 0.000 2.635 136 T HA -0.286 4.064 4.350 -0.000 0.000 0.265 136 T C 1.323 176.106 174.700 0.138 0.000 1.058 136 T CA 2.179 64.330 62.100 0.085 0.000 1.162 136 T CB -0.130 68.766 68.868 0.046 0.000 0.859 136 T HN 0.676 nan 8.240 nan 0.000 0.449 137 K N 0.786 121.243 120.400 0.096 0.000 2.071 137 K HA -0.222 4.098 4.320 -0.000 0.000 0.217 137 K C 2.157 178.829 176.600 0.119 0.000 1.054 137 K CA 2.370 58.715 56.287 0.097 0.000 0.937 137 K CB -0.540 32.001 32.500 0.069 0.000 0.719 137 K HN 0.683 nan 8.250 nan 0.000 0.454 138 E N 0.174 120.447 120.200 0.122 0.000 1.997 138 E HA -0.208 4.142 4.350 -0.000 0.000 0.201 138 E C 1.902 178.625 176.600 0.205 0.000 1.011 138 E CA 1.356 57.843 56.400 0.144 0.000 0.847 138 E CB -0.470 29.302 29.700 0.120 0.000 0.787 138 E HN 0.235 nan 8.360 nan 0.000 0.472 139 F N 1.954 121.958 119.950 0.090 0.000 2.135 139 F HA -0.304 4.223 4.527 0.000 0.000 0.300 139 F C 2.064 178.029 175.800 0.276 0.000 1.074 139 F CA 1.170 59.248 58.000 0.131 0.000 1.262 139 F CB -0.252 38.732 39.000 -0.027 0.000 1.013 139 F HN 0.039 nan 8.300 nan 0.000 0.489 140 L N 0.871 122.183 121.223 0.147 0.000 1.951 140 L HA -0.255 4.085 4.340 -0.000 0.000 0.222 140 L C 2.656 179.559 176.870 0.055 0.000 1.078 140 L CA 2.569 57.478 54.840 0.115 0.000 0.778 140 L CB -1.959 40.201 42.059 0.169 0.000 0.893 140 L HN 0.311 nan 8.230 nan 0.000 0.436 141 A N -1.849 121.020 122.820 0.082 0.000 2.019 141 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 141 A C 2.104 179.711 177.584 0.038 0.000 1.164 141 A CA 1.416 53.486 52.037 0.055 0.000 0.644 141 A CB -1.210 17.826 19.000 0.061 0.000 0.805 141 A HN 0.730 nan 8.150 nan 0.000 0.449 142 W N 0.757 121.981 121.300 -0.126 0.000 2.358 142 W HA -0.157 4.503 4.660 -0.000 0.000 0.303 142 W C 2.288 178.695 176.519 -0.186 0.000 1.208 142 W CA 2.163 59.432 57.345 -0.126 0.000 1.274 142 W CB -0.092 29.318 29.460 -0.082 0.000 1.138 142 W HN 0.333 nan 8.180 nan 0.000 0.515 143 A N 0.562 123.364 122.820 -0.030 0.000 1.933 143 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 143 A C 2.022 179.475 177.584 -0.219 0.000 1.175 143 A CA 1.936 53.897 52.037 -0.127 0.000 0.628 143 A CB -0.979 18.041 19.000 0.033 0.000 0.814 143 A HN 0.420 nan 8.150 nan 0.000 0.444 144 K N -0.038 120.275 120.400 -0.145 0.000 1.987 144 K HA -0.179 4.141 4.320 -0.000 0.000 0.216 144 K C 0.832 177.302 176.600 -0.217 0.000 1.051 144 K CA 1.666 57.869 56.287 -0.140 0.000 0.942 144 K CB -0.193 32.258 32.500 -0.082 0.000 0.722 144 K HN 0.301 nan 8.250 nan 0.000 0.444 145 E N -0.322 119.718 120.200 -0.267 0.000 2.357 145 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 145 E C 0.291 176.604 176.600 -0.479 0.000 1.177 145 E CA 0.404 56.621 56.400 -0.305 0.000 0.998 145 E CB 0.679 30.226 29.700 -0.255 0.000 1.106 145 E HN 0.443 nan 8.360 nan 0.000 0.470 146 A N -1.090 121.412 122.820 -0.530 0.000 2.425 146 A HA 0.465 4.785 4.320 -0.000 0.000 0.201 146 A C 1.325 178.704 177.584 -0.341 0.000 1.431 146 A CA 0.434 52.093 52.037 -0.630 0.000 1.066 146 A CB 0.656 18.922 19.000 -1.224 0.000 1.318 146 A HN 0.209 nan 8.150 nan 0.000 0.534 147 G N -0.325 108.327 108.800 -0.247 0.000 2.145 147 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.176 147 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.176 147 G C -0.229 174.605 174.900 -0.110 0.000 1.013 147 G CA 0.058 45.066 45.100 -0.153 0.000 0.689 147 G HN 0.623 nan 8.290 nan 0.000 0.506 148 L N 1.819 122.975 121.223 -0.111 0.000 2.488 148 L HA 0.290 4.630 4.340 -0.000 0.000 0.250 148 L C 1.287 178.035 176.870 -0.204 0.000 1.280 148 L CA -0.528 54.270 54.840 -0.069 0.000 0.929 148 L CB 0.631 42.789 42.059 0.165 0.000 1.200 148 L HN 0.316 nan 8.230 nan 0.000 0.495 149 D N 1.151 121.380 120.400 -0.284 0.000 2.104 149 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 149 D C 1.211 177.108 176.300 -0.671 0.000 0.994 149 D CA 1.454 55.254 54.000 -0.333 0.000 0.830 149 D CB 0.431 41.077 40.800 -0.257 0.000 0.959 149 D HN 0.609 nan 8.370 nan 0.000 0.452 150 G N -0.497 107.661 108.800 -1.070 0.000 2.161 150 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.140 150 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.140 150 G C 0.541 174.867 174.900 -0.956 0.000 1.040 150 G CA 0.207 44.087 45.100 -2.033 0.000 0.735 150 G HN 0.283 nan 8.290 nan 0.000 0.496 151 S N 0.212 115.600 115.700 -0.520 0.000 2.572 151 S HA 0.344 4.814 4.470 -0.000 0.000 0.228 151 S C 0.327 174.839 174.600 -0.147 0.000 0.963 151 S CA 0.120 58.165 58.200 -0.258 0.000 0.939 151 S CB 0.392 63.483 63.200 -0.182 0.000 0.804 151 S HN 0.591 nan 8.310 nan 0.000 0.480 152 E N 1.706 121.824 120.200 -0.137 0.000 2.287 152 E HA 0.210 4.560 4.350 -0.000 0.000 0.274 152 E C -0.883 175.816 176.600 0.166 0.000 0.896 152 E CA -0.442 55.966 56.400 0.013 0.000 0.788 152 E CB 1.891 31.598 29.700 0.013 0.000 1.244 152 E HN 0.280 nan 8.360 nan 0.000 0.408 153 S N 0.910 116.721 115.700 0.184 0.000 2.558 153 S HA 0.200 4.670 4.470 -0.000 0.000 0.288 153 S C 0.163 174.917 174.600 0.256 0.000 1.318 153 S CA -0.503 57.850 58.200 0.256 0.000 1.056 153 S CB 0.569 63.856 63.200 0.145 0.000 0.853 153 S HN 0.249 nan 8.310 nan 0.000 0.505 154 V N 4.129 124.226 119.914 0.305 0.000 2.443 154 V HA 0.342 4.462 4.120 -0.000 0.000 0.293 154 V C -0.384 175.801 176.094 0.153 0.000 1.021 154 V CA -0.870 61.586 62.300 0.259 0.000 0.848 154 V CB 1.317 33.384 31.823 0.407 0.000 0.998 154 V HN 0.921 nan 8.190 nan 0.000 0.424 155 L N 6.636 127.928 121.223 0.115 0.000 2.342 155 L HA 0.474 4.814 4.340 -0.000 0.000 0.285 155 L C -0.569 176.356 176.870 0.091 0.000 1.095 155 L CA 0.142 55.025 54.840 0.071 0.000 0.843 155 L CB 0.681 42.770 42.059 0.052 0.000 1.201 155 L HN 0.618 nan 8.230 nan 0.000 0.445 156 L N 6.866 128.123 121.223 0.057 0.000 2.262 156 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 156 L C -0.597 176.289 176.870 0.026 0.000 1.035 156 L CA -0.026 54.855 54.840 0.068 0.000 0.820 156 L CB 1.228 43.292 42.059 0.008 0.000 1.204 156 L HN 0.399 nan 8.230 nan 0.000 0.424 157 V N 4.411 124.374 119.914 0.082 0.000 2.644 157 V HA 0.810 4.930 4.120 -0.000 0.000 0.295 157 V C 0.271 176.410 176.094 0.075 0.000 1.053 157 V CA -0.150 62.190 62.300 0.067 0.000 0.987 157 V CB 1.600 33.488 31.823 0.108 0.000 1.006 157 V HN 0.910 nan 8.190 nan 0.000 0.472 158 T N 1.889 116.458 114.554 0.024 0.000 3.094 158 T HA 0.364 4.714 4.350 -0.000 0.000 0.373 158 T C 0.608 175.288 174.700 -0.035 0.000 1.806 158 T CA 0.148 62.250 62.100 0.003 0.000 1.107 158 T CB 0.901 69.690 68.868 -0.132 0.000 1.632 158 T HN 0.843 nan 8.240 nan 0.000 0.488 159 G N 1.789 110.580 108.800 -0.014 0.000 2.539 159 G HA2 0.124 4.084 3.960 -0.000 0.000 0.215 159 G HA3 0.124 4.084 3.960 -0.000 0.000 0.215 159 G C 0.594 175.454 174.900 -0.066 0.000 1.141 159 G CA -0.036 45.050 45.100 -0.024 0.000 0.806 159 G HN 0.872 nan 8.290 nan 0.000 0.533 160 N N 1.157 119.794 118.700 -0.104 0.000 2.402 160 N HA 0.061 4.801 4.740 -0.000 0.000 0.259 160 N C 0.169 175.564 175.510 -0.190 0.000 1.167 160 N CA -0.090 52.874 53.050 -0.143 0.000 0.949 160 N CB 0.281 38.659 38.487 -0.182 0.000 1.212 160 N HN 0.224 nan 8.380 nan 0.000 0.493 161 E N 3.113 123.228 120.200 -0.143 0.000 2.357 161 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 161 E C 0.539 177.040 176.600 -0.165 0.000 1.177 161 E CA -0.040 56.270 56.400 -0.149 0.000 0.998 161 E CB 0.281 29.918 29.700 -0.106 0.000 1.106 161 E HN 0.608 nan 8.360 nan 0.000 0.470 162 L N -1.089 120.014 121.223 -0.200 0.000 2.624 162 L HA 0.013 4.353 4.340 -0.000 0.000 0.222 162 L C 1.750 178.453 176.870 -0.278 0.000 1.046 162 L CA 0.518 55.243 54.840 -0.192 0.000 0.872 162 L CB 0.554 42.523 42.059 -0.151 0.000 1.190 162 L HN -0.038 nan 8.230 nan 0.000 0.487 163 V N -0.218 119.455 119.914 -0.401 0.000 2.626 163 V HA -0.185 3.935 4.120 -0.000 0.000 0.252 163 V C 2.650 178.393 176.094 -0.585 0.000 1.067 163 V CA 1.433 63.361 62.300 -0.621 0.000 1.081 163 V CB -0.728 30.466 31.823 -1.049 0.000 0.686 163 V HN 0.333 nan 8.190 nan 0.000 0.468 164 R N 0.722 120.964 120.500 -0.430 0.000 2.096 164 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 164 R C 2.518 178.622 176.300 -0.327 0.000 1.134 164 R CA 1.680 57.567 56.100 -0.355 0.000 0.917 164 R CB -0.621 29.532 30.300 -0.244 0.000 0.832 164 R HN 0.298 nan 8.270 nan 0.000 0.430 165 R N -0.098 120.256 120.500 -0.243 0.000 2.165 165 R HA -0.250 4.090 4.340 -0.000 0.000 0.254 165 R C 2.085 178.265 176.300 -0.200 0.000 1.153 165 R CA 1.760 57.747 56.100 -0.188 0.000 0.971 165 R CB -0.752 29.464 30.300 -0.141 0.000 0.878 165 R HN 0.376 nan 8.270 nan 0.000 0.449 166 A N 0.906 123.577 122.820 -0.248 0.000 1.845 166 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 166 A C 2.416 179.832 177.584 -0.280 0.000 1.195 166 A CA 1.846 53.766 52.037 -0.194 0.000 0.616 166 A CB -0.724 18.193 19.000 -0.139 0.000 0.832 166 A HN 0.410 nan 8.150 nan 0.000 0.443 167 A N -0.904 121.528 122.820 -0.647 0.000 1.898 167 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 167 A C 2.005 179.354 177.584 -0.391 0.000 1.181 167 A CA 1.361 52.967 52.037 -0.718 0.000 0.620 167 A CB -0.528 17.792 19.000 -1.133 0.000 0.819 167 A HN 0.540 nan 8.150 nan 0.000 0.442 168 R N -0.503 119.805 120.500 -0.321 0.000 2.487 168 R HA -0.277 4.063 4.340 -0.000 0.000 0.192 168 R C 1.559 177.751 176.300 -0.180 0.000 0.995 168 R CA 1.882 57.853 56.100 -0.216 0.000 0.645 168 R CB -0.870 29.331 30.300 -0.165 0.000 0.840 168 R HN 0.610 nan 8.270 nan 0.000 0.351 169 N N 1.282 119.900 118.700 -0.137 0.000 2.786 169 N HA -0.144 4.596 4.740 -0.000 0.000 0.201 169 N C -0.773 174.669 175.510 -0.113 0.000 1.405 169 N CA 0.369 53.360 53.050 -0.100 0.000 0.959 169 N CB -0.164 38.284 38.487 -0.066 0.000 1.092 169 N HN 0.008 nan 8.380 nan 0.000 0.449 170 L N 1.099 122.208 121.223 -0.190 0.000 2.257 170 L HA 0.327 4.667 4.340 -0.000 0.000 0.290 170 L C -1.383 175.327 176.870 -0.266 0.000 1.044 170 L CA -1.928 52.743 54.840 -0.281 0.000 0.810 170 L CB 1.588 43.341 42.059 -0.510 0.000 1.193 170 L HN -0.104 nan 8.230 nan 0.000 0.425 171 P HA -0.250 nan 4.420 nan 0.000 0.216 171 P C 0.843 178.166 177.300 0.039 0.000 1.167 171 P CA 1.787 64.890 63.100 0.006 0.000 0.914 171 P CB -0.171 31.603 31.700 0.124 0.000 0.793 172 W N -1.324 120.009 121.300 0.055 0.000 3.391 172 W HA 0.307 4.967 4.660 -0.000 0.000 0.275 172 W C -0.897 175.666 176.519 0.074 0.000 1.318 172 W CA -0.016 57.365 57.345 0.060 0.000 1.665 172 W CB -1.073 28.426 29.460 0.065 0.000 1.078 172 W HN -0.246 nan 8.180 nan 0.000 0.732 173 V N 1.487 121.280 119.914 -0.201 0.000 2.823 173 V HA 0.417 4.537 4.120 -0.000 0.000 0.312 173 V C -0.277 175.747 176.094 -0.116 0.000 1.072 173 V CA -0.949 61.230 62.300 -0.201 0.000 0.937 173 V CB 2.128 33.690 31.823 -0.436 0.000 1.013 173 V HN -0.209 nan 8.190 nan 0.000 0.430 174 V N 1.925 121.796 119.914 -0.072 0.000 2.315 174 V HA 0.209 4.329 4.120 -0.000 0.000 0.265 174 V C 0.473 176.520 176.094 -0.079 0.000 1.019 174 V CA -0.298 61.967 62.300 -0.058 0.000 0.824 174 V CB 1.155 32.969 31.823 -0.013 0.000 1.072 174 V HN 0.982 nan 8.190 nan 0.000 0.448 175 T N 5.643 120.117 114.554 -0.133 0.000 2.933 175 T HA 0.331 4.681 4.350 -0.000 0.000 0.263 175 T C -0.482 174.149 174.700 -0.116 0.000 0.925 175 T CA 0.258 62.259 62.100 -0.165 0.000 1.156 175 T CB -0.546 68.183 68.868 -0.231 0.000 0.916 175 T HN 0.383 nan 8.240 nan 0.000 0.601 176 L N 5.210 126.383 121.223 -0.084 0.000 2.330 176 L HA 0.886 5.226 4.340 -0.000 0.000 0.271 176 L C 0.189 177.027 176.870 -0.053 0.000 1.013 176 L CA -0.584 54.221 54.840 -0.057 0.000 0.816 176 L CB 1.396 43.438 42.059 -0.028 0.000 1.287 176 L HN 0.598 nan 8.230 nan 0.000 0.435 177 A N 4.619 127.412 122.820 -0.045 0.000 2.251 177 A HA 0.557 4.877 4.320 -0.000 0.000 0.278 177 A C -1.964 175.614 177.584 -0.010 0.000 1.206 177 A CA -0.322 51.694 52.037 -0.035 0.000 0.822 177 A CB -0.570 18.409 19.000 -0.034 0.000 1.187 177 A HN 0.768 nan 8.150 nan 0.000 0.504 178 P HA 0.011 nan 4.420 nan 0.000 0.222 178 P C 0.570 177.878 177.300 0.014 0.000 1.157 178 P CA 0.997 64.113 63.100 0.027 0.000 0.816 178 P CB 0.206 31.935 31.700 0.048 0.000 0.813 179 E N 0.446 120.650 120.200 0.005 0.000 2.204 179 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 179 E C 2.037 178.633 176.600 -0.006 0.000 0.989 179 E CA 1.139 57.540 56.400 0.002 0.000 0.824 179 E CB -1.220 28.480 29.700 -0.001 0.000 0.756 179 E HN 0.265 nan 8.360 nan 0.000 0.477 180 G N 0.223 109.016 108.800 -0.011 0.000 3.279 180 G HA2 0.067 4.027 3.960 -0.000 0.000 0.230 180 G HA3 0.067 4.027 3.960 -0.000 0.000 0.230 180 G C 0.210 175.101 174.900 -0.016 0.000 1.230 180 G CA -0.397 44.695 45.100 -0.013 0.000 0.891 180 G HN 0.062 nan 8.290 nan 0.000 0.518 181 L N 1.526 122.729 121.223 -0.033 0.000 2.482 181 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 181 L C -0.109 176.737 176.870 -0.041 0.000 1.228 181 L CA 0.055 54.857 54.840 -0.063 0.000 0.827 181 L CB 0.641 42.608 42.059 -0.154 0.000 1.099 181 L HN 0.522 nan 8.230 nan 0.000 0.494 182 N N 0.197 118.880 118.700 -0.029 0.000 2.827 182 N HA 0.195 4.935 4.740 -0.000 0.000 0.248 182 N C 0.226 175.764 175.510 0.046 0.000 1.074 182 N CA -0.342 52.723 53.050 0.025 0.000 1.042 182 N CB 0.525 39.050 38.487 0.064 0.000 1.684 182 N HN 0.310 nan 8.380 nan 0.000 0.542 183 V N -1.260 118.688 119.914 0.057 0.000 2.428 183 V HA -0.325 3.795 4.120 -0.000 0.000 0.255 183 V C 1.840 177.998 176.094 0.107 0.000 1.080 183 V CA 1.683 64.023 62.300 0.066 0.000 1.083 183 V CB -1.246 30.623 31.823 0.078 0.000 0.665 183 V HN 0.743 nan 8.190 nan 0.000 0.461 184 Y N 2.518 122.825 120.300 0.011 0.000 2.079 184 Y HA -0.171 4.379 4.550 0.000 0.000 0.267 184 Y C 2.519 178.424 175.900 0.008 0.000 1.104 184 Y CA 2.248 60.352 58.100 0.006 0.000 1.086 184 Y CB -0.840 37.612 38.460 -0.014 0.000 0.989 184 Y HN 0.261 nan 8.280 nan 0.000 0.477 185 D N 0.269 120.701 120.400 0.053 0.000 2.228 185 D HA -0.209 4.431 4.640 -0.000 0.000 0.203 185 D C 2.279 178.545 176.300 -0.057 0.000 0.988 185 D CA 1.370 55.339 54.000 -0.052 0.000 0.864 185 D CB -0.103 40.727 40.800 0.051 0.000 0.928 185 D HN 0.347 nan 8.370 nan 0.000 0.469 186 I N 0.792 121.346 120.570 -0.026 0.000 2.142 186 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 186 I C 2.606 178.708 176.117 -0.026 0.000 1.078 186 I CA 0.782 62.074 61.300 -0.014 0.000 1.343 186 I CB -1.034 36.961 38.000 -0.010 0.000 1.046 186 I HN -0.078 nan 8.210 nan 0.000 0.405 187 V N 0.865 120.750 119.914 -0.049 0.000 2.453 187 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 187 V C 2.684 178.705 176.094 -0.120 0.000 1.048 187 V CA 1.478 63.743 62.300 -0.057 0.000 1.049 187 V CB -0.854 30.948 31.823 -0.036 0.000 0.672 187 V HN 0.398 nan 8.190 nan 0.000 0.457 188 R N 1.006 121.351 120.500 -0.258 0.000 2.117 188 R HA -0.149 4.191 4.340 -0.000 0.000 0.243 188 R C 1.118 177.335 176.300 -0.138 0.000 1.143 188 R CA 1.749 57.652 56.100 -0.328 0.000 0.968 188 R CB -0.253 29.705 30.300 -0.569 0.000 0.863 188 R HN 0.681 nan 8.270 nan 0.000 0.444 189 T N -2.731 111.777 114.554 -0.077 0.000 2.929 189 T HA 0.234 4.584 4.350 -0.000 0.000 0.284 189 T C 0.579 175.291 174.700 0.021 0.000 1.014 189 T CA -0.928 61.169 62.100 -0.004 0.000 1.051 189 T CB 2.049 70.932 68.868 0.025 0.000 1.028 189 T HN 0.168 nan 8.240 nan 0.000 0.485 190 E N 0.840 121.069 120.200 0.049 0.000 2.014 190 E HA 0.044 4.394 4.350 -0.000 0.000 0.190 190 E C 0.887 177.526 176.600 0.065 0.000 0.980 190 E CA 0.560 56.991 56.400 0.051 0.000 0.807 190 E CB 0.164 29.897 29.700 0.055 0.000 0.770 190 E HN 0.468 nan 8.360 nan 0.000 0.451 191 R N 0.811 121.368 120.500 0.094 0.000 2.486 191 R HA 0.442 4.782 4.340 -0.000 0.000 0.286 191 R C -0.957 175.417 176.300 0.123 0.000 0.999 191 R CA -0.349 55.815 56.100 0.108 0.000 0.993 191 R CB 1.001 31.378 30.300 0.129 0.000 1.084 191 R HN 0.074 nan 8.270 nan 0.000 0.487 192 L N 4.096 125.392 121.223 0.121 0.000 2.349 192 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 192 L C -1.535 175.429 176.870 0.156 0.000 0.996 192 L CA -0.821 54.098 54.840 0.131 0.000 0.825 192 L CB 1.748 43.879 42.059 0.119 0.000 1.243 192 L HN 0.382 nan 8.230 nan 0.000 0.412 193 V N 6.007 126.032 119.914 0.186 0.000 2.709 193 V HA 0.620 4.740 4.120 -0.000 0.000 0.308 193 V C -0.279 175.955 176.094 0.234 0.000 1.062 193 V CA -0.509 61.922 62.300 0.217 0.000 0.901 193 V CB 1.934 33.934 31.823 0.294 0.000 1.003 193 V HN 0.897 nan 8.190 nan 0.000 0.425 194 M N 0.965 120.708 119.600 0.237 0.000 2.471 194 M HA 0.636 5.116 4.480 -0.000 0.000 0.284 194 M C -1.315 175.143 176.300 0.265 0.000 1.203 194 M CA -0.725 54.736 55.300 0.267 0.000 0.915 194 M CB 2.009 34.784 32.600 0.292 0.000 1.734 194 M HN 0.384 nan 8.290 nan 0.000 0.485 195 D N 2.014 122.592 120.400 0.296 0.000 2.474 195 D HA 0.073 4.713 4.640 -0.000 0.000 0.232 195 D C 1.130 177.573 176.300 0.238 0.000 1.177 195 D CA 0.312 54.475 54.000 0.271 0.000 0.876 195 D CB 1.078 42.032 40.800 0.257 0.000 1.208 195 D HN 0.722 nan 8.370 nan 0.000 0.464 196 L N 1.210 122.536 121.223 0.172 0.000 2.017 196 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 196 L C 2.091 179.123 176.870 0.270 0.000 1.073 196 L CA 1.207 56.160 54.840 0.187 0.000 0.745 196 L CB -0.544 41.588 42.059 0.122 0.000 0.894 196 L HN 0.482 nan 8.230 nan 0.000 0.432 197 D N 0.815 121.341 120.400 0.209 0.000 2.123 197 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 197 D C 2.121 178.540 176.300 0.198 0.000 0.976 197 D CA 1.284 55.394 54.000 0.183 0.000 0.831 197 D CB -0.212 40.666 40.800 0.130 0.000 0.974 197 D HN 0.261 nan 8.370 nan 0.000 0.469 198 A N 0.530 123.476 122.820 0.210 0.000 1.986 198 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 198 A C 1.899 179.653 177.584 0.283 0.000 1.171 198 A CA 1.323 53.484 52.037 0.206 0.000 0.640 198 A CB -1.499 17.622 19.000 0.203 0.000 0.811 198 A HN 0.483 nan 8.150 nan 0.000 0.451 199 W N 0.169 121.568 121.300 0.164 0.000 3.180 199 W HA 0.135 4.795 4.660 0.000 0.000 0.254 199 W C 1.698 178.275 176.519 0.097 0.000 1.318 199 W CA 0.890 58.352 57.345 0.195 0.000 1.608 199 W CB 0.227 29.780 29.460 0.156 0.000 1.124 199 W HN 0.515 nan 8.180 nan 0.000 0.694 200 E N -0.994 119.276 120.200 0.117 0.000 2.340 200 E HA -0.101 4.249 4.350 -0.000 0.000 0.198 200 E C 1.994 178.557 176.600 -0.060 0.000 0.961 200 E CA 0.381 56.765 56.400 -0.027 0.000 0.905 200 E CB 0.008 29.753 29.700 0.076 0.000 0.884 200 E HN 0.072 nan 8.360 nan 0.000 0.491 201 V N 1.116 121.045 119.914 0.026 0.000 2.453 201 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 201 V C 1.889 178.014 176.094 0.053 0.000 1.048 201 V CA 1.541 63.861 62.300 0.034 0.000 1.049 201 V CB -0.521 31.338 31.823 0.061 0.000 0.672 201 V HN 0.396 nan 8.190 nan 0.000 0.457 202 F N 1.151 121.008 119.950 -0.155 0.000 2.039 202 F HA -0.114 4.413 4.527 0.000 0.000 0.294 202 F C 2.427 178.044 175.800 -0.306 0.000 1.130 202 F CA 2.044 59.914 58.000 -0.216 0.000 1.189 202 F CB -1.364 37.474 39.000 -0.270 0.000 0.983 202 F HN 0.171 nan 8.300 nan 0.000 0.471 203 Q N 0.713 120.022 119.800 -0.819 0.000 2.142 203 Q HA -0.317 4.023 4.340 -0.000 0.000 0.213 203 Q C 2.175 177.950 176.000 -0.375 0.000 1.004 203 Q CA 2.093 57.359 55.803 -0.895 0.000 0.883 203 Q CB -1.043 27.178 28.738 -0.861 0.000 0.939 203 Q HN 0.563 nan 8.270 nan 0.000 0.413 204 N N 0.643 119.219 118.700 -0.208 0.000 2.106 204 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 204 N C 1.785 177.267 175.510 -0.048 0.000 1.029 204 N CA 0.936 53.925 53.050 -0.102 0.000 0.848 204 N CB -0.153 38.298 38.487 -0.060 0.000 1.007 204 N HN 0.221 nan 8.380 nan 0.000 0.423 205 R N 1.179 121.681 120.500 0.004 0.000 2.185 205 R HA -0.125 4.215 4.340 -0.000 0.000 0.247 205 R C 1.626 177.948 176.300 0.037 0.000 1.159 205 R CA 1.431 57.555 56.100 0.040 0.000 0.988 205 R CB -0.256 30.098 30.300 0.089 0.000 0.871 205 R HN 0.452 nan 8.270 nan 0.000 0.458 206 I N -3.313 117.276 120.570 0.032 0.000 3.816 206 I HA 0.392 4.562 4.170 -0.000 0.000 0.334 206 I C 0.341 176.436 176.117 -0.036 0.000 1.551 206 I CA -0.442 60.870 61.300 0.019 0.000 1.153 206 I CB 0.854 38.903 38.000 0.083 0.000 1.197 206 I HN -0.041 nan 8.210 nan 0.000 0.439 207 G N 1.351 110.122 108.800 -0.048 0.000 3.213 207 G HA2 0.583 4.543 3.960 -0.000 0.000 0.263 207 G HA3 0.583 4.543 3.960 -0.000 0.000 0.263 207 G C 0.115 174.994 174.900 -0.035 0.000 0.829 207 G CA 0.288 45.355 45.100 -0.055 0.000 1.983 207 G HN 0.681 nan 8.290 nan 0.000 0.616 208 G N 0.000 108.783 108.800 -0.028 0.000 5.446 208 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925