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 1vi9_1_B DATA FIRST_RESID 1 DATA SEQUENCE LXKNILAIQS HVVYGHAGNS AAEFPXRRLG ANVWPLNTVQ FSNHTQYGKW DATA SEQUENCE TGXVXPPSHL TEIVQGIAAI DKLHTCDAVL SGYLGSAEQG EHILGIVRQV DATA SEQUENCE KAANPQAKYF CDPVXGHPEK GCIVAPGVAE FHVRHGLPAS DIIAPNLVEL DATA SEQUENCE EILCEHAVNN VEEAVLAARE LIAQGPQIVL VKHLARAGYS RDRFEXLLVT DATA SEQUENCE ADEAWHISRP LVDFGXRQPV GVGDVTSGLL LVKLLQGATL QEALEHVTAA DATA SEQUENCE VYEIXVTTKA XQEYELQVVA AQDRIAKPEH YFSATKLE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.870 176.870 0.000 0.000 1.165 1 L CA 0.000 54.845 54.840 0.009 0.000 0.813 1 L CB 0.000 42.068 42.059 0.015 0.000 0.961 4 N N 2.516 121.098 118.700 -0.197 0.000 2.424 4 N HA 0.509 5.252 4.740 0.005 0.000 0.271 4 N C -0.558 174.593 175.510 -0.597 0.000 0.985 4 N CA -0.421 52.392 53.050 -0.394 0.000 0.921 4 N CB 1.312 39.572 38.487 -0.378 0.000 1.149 4 N HN 0.428 nan 8.380 nan 0.000 0.492 5 I N 1.919 122.112 120.570 -0.629 0.000 2.436 5 I HA 0.237 4.410 4.170 0.005 0.000 0.289 5 I C -0.400 175.383 176.117 -0.556 0.000 1.010 5 I CA -0.941 60.056 61.300 -0.505 0.000 1.098 5 I CB 2.039 39.870 38.000 -0.283 0.000 1.266 5 I HN 0.217 nan 8.210 nan 0.000 0.434 6 L N 7.316 128.270 121.223 -0.448 0.000 2.261 6 L HA 0.679 5.022 4.340 0.005 0.000 0.289 6 L C 0.048 176.893 176.870 -0.041 0.000 1.059 6 L CA 0.098 54.849 54.840 -0.148 0.000 0.816 6 L CB 0.603 42.662 42.059 0.001 0.000 1.191 6 L HN 0.688 nan 8.230 nan 0.000 0.431 7 A N 7.097 129.917 122.820 0.001 0.000 2.256 7 A HA 0.635 4.958 4.320 0.005 0.000 0.317 7 A C -0.370 177.249 177.584 0.059 0.000 1.318 7 A CA -0.431 51.615 52.037 0.015 0.000 0.894 7 A CB -0.095 18.897 19.000 -0.014 0.000 1.165 7 A HN 0.720 nan 8.150 nan 0.000 0.525 8 I N 3.778 124.397 120.570 0.081 0.000 2.347 8 I HA 0.338 4.511 4.170 0.005 0.000 0.283 8 I C 0.240 176.423 176.117 0.110 0.000 1.058 8 I CA -0.030 61.325 61.300 0.091 0.000 1.202 8 I CB 0.243 38.298 38.000 0.092 0.000 1.386 8 I HN 0.916 nan 8.210 nan 0.000 0.475 9 Q N 3.459 123.318 119.800 0.097 0.000 2.832 9 Q HA 0.446 4.788 4.340 0.005 0.000 0.322 9 Q C -0.881 175.171 176.000 0.087 0.000 0.842 9 Q CA -1.111 54.765 55.803 0.121 0.000 0.780 9 Q CB 1.125 29.936 28.738 0.122 0.000 1.411 9 Q HN 0.436 nan 8.270 nan 0.000 0.490 10 S N -0.210 115.529 115.700 0.064 0.000 2.584 10 S HA 0.300 4.773 4.470 0.005 0.000 0.270 10 S C -0.544 174.034 174.600 -0.037 0.000 1.346 10 S CA -0.110 58.038 58.200 -0.087 0.000 1.018 10 S CB 0.359 63.331 63.200 -0.380 0.000 0.899 10 S HN 0.708 nan 8.310 nan 0.000 0.542 11 H N -0.009 118.935 119.070 -0.211 0.000 2.689 11 H HA 0.569 5.128 4.556 0.005 0.000 0.346 11 H C -0.864 174.387 175.328 -0.129 0.000 1.037 11 H CA -0.772 55.200 56.048 -0.127 0.000 1.234 11 H CB 1.320 31.037 29.762 -0.076 0.000 1.572 11 H HN 0.750 nan 8.280 nan 0.000 0.524 12 V N 3.518 123.074 119.914 -0.597 0.000 2.513 12 V HA 0.403 4.526 4.120 0.005 0.000 0.299 12 V C 0.462 176.157 176.094 -0.664 0.000 1.035 12 V CA -0.660 61.377 62.300 -0.439 0.000 0.889 12 V CB 1.076 32.785 31.823 -0.189 0.000 0.988 12 V HN 0.668 nan 8.190 nan 0.000 0.440 13 V N 2.768 122.457 119.914 -0.375 0.000 2.302 13 V HA -0.045 4.078 4.120 0.005 0.000 0.243 13 V C 0.884 176.877 176.094 -0.169 0.000 1.036 13 V CA 1.526 63.688 62.300 -0.229 0.000 1.020 13 V CB -0.506 31.289 31.823 -0.047 0.000 0.657 13 V HN 0.904 nan 8.190 nan 0.000 0.453 14 Y N 0.475 120.642 120.300 -0.222 0.000 2.308 14 Y HA 0.534 5.087 4.550 0.005 0.000 0.329 14 Y C 0.647 176.380 175.900 -0.278 0.000 1.111 14 Y CA 0.277 58.240 58.100 -0.228 0.000 1.179 14 Y CB 0.643 38.969 38.460 -0.224 0.000 1.201 14 Y HN 0.430 nan 8.280 nan 0.000 0.483 15 G N 3.882 111.981 108.800 -1.169 0.000 2.693 15 G HA2 -0.188 3.775 3.960 0.005 0.000 0.226 15 G HA3 -0.188 3.775 3.960 0.005 0.000 0.226 15 G C -1.462 172.964 174.900 -0.790 0.000 1.354 15 G CA -0.361 44.251 45.100 -0.813 0.000 0.873 15 G HN 0.971 nan 8.290 nan 0.000 0.562 16 H N -0.082 118.972 119.070 -0.026 0.000 2.840 16 H HA 0.701 5.260 4.556 0.005 0.000 0.340 16 H C 0.228 175.579 175.328 0.039 0.000 1.004 16 H CA 0.287 56.329 56.048 -0.009 0.000 1.288 16 H CB 1.263 31.008 29.762 -0.030 0.000 1.607 16 H HN 1.640 nan 8.280 nan 0.000 0.522 17 A N 1.739 124.608 122.820 0.082 0.000 2.594 17 A HA 0.631 4.954 4.320 0.005 0.000 0.296 17 A C 0.540 178.115 177.584 -0.015 0.000 1.061 17 A CA 0.045 52.088 52.037 0.011 0.000 0.689 17 A CB 1.285 20.268 19.000 -0.029 0.000 1.280 17 A HN 1.016 nan 8.150 nan 0.000 0.406 18 G N 1.716 110.510 108.800 -0.010 0.000 2.583 18 G HA2 -0.319 3.644 3.960 0.005 0.000 0.292 18 G HA3 -0.319 3.644 3.960 0.005 0.000 0.292 18 G C 0.814 175.740 174.900 0.042 0.000 1.203 18 G CA 0.814 45.922 45.100 0.014 0.000 0.987 18 G HN 1.131 nan 8.290 nan 0.000 0.554 19 N N 0.852 119.589 118.700 0.061 0.000 2.309 19 N HA -0.032 4.711 4.740 0.005 0.000 0.182 19 N C 2.524 178.111 175.510 0.127 0.000 1.018 19 N CA 1.573 54.673 53.050 0.084 0.000 0.876 19 N CB -0.377 38.164 38.487 0.090 0.000 0.972 19 N HN 0.462 nan 8.380 nan 0.000 0.434 20 S N 0.147 115.934 115.700 0.144 0.000 2.447 20 S HA 0.014 4.487 4.470 0.005 0.000 0.233 20 S C 1.881 176.622 174.600 0.236 0.000 1.006 20 S CA 0.904 59.201 58.200 0.161 0.000 0.957 20 S CB 0.048 63.246 63.200 -0.003 0.000 0.773 20 S HN 0.478 nan 8.310 nan 0.000 0.507 21 A N 0.701 123.616 122.820 0.158 0.000 1.997 21 A HA 0.604 4.927 4.320 0.005 0.000 0.212 21 A C 2.074 179.699 177.584 0.069 0.000 1.178 21 A CA 0.831 52.948 52.037 0.133 0.000 0.698 21 A CB -0.419 18.621 19.000 0.067 0.000 0.842 21 A HN 0.463 nan 8.150 nan 0.000 0.458 22 A N -0.510 122.342 122.820 0.053 0.000 2.115 22 A HA 0.112 4.435 4.320 0.005 0.000 0.211 22 A C 1.906 179.498 177.584 0.012 0.000 1.169 22 A CA 1.085 53.127 52.037 0.008 0.000 0.787 22 A CB -0.215 18.765 19.000 -0.032 0.000 0.858 22 A HN 0.429 nan 8.150 nan 0.000 0.474 23 E N 0.027 120.264 120.200 0.061 0.000 2.051 23 E HA -0.225 4.128 4.350 0.005 0.000 0.192 23 E C 1.722 178.362 176.600 0.067 0.000 0.991 23 E CA 1.557 57.991 56.400 0.058 0.000 0.799 23 E CB -0.477 29.277 29.700 0.089 0.000 0.748 23 E HN 0.495 nan 8.360 nan 0.000 0.449 24 F N 1.774 121.725 119.950 0.002 0.000 2.102 24 F HA 0.057 4.586 4.527 0.004 0.000 0.298 24 F C -1.413 174.368 175.800 -0.031 0.000 1.105 24 F CA 0.242 58.238 58.000 -0.007 0.000 1.239 24 F CB -1.222 37.779 39.000 0.001 0.000 0.991 24 F HN 0.034 nan 8.300 nan 0.000 0.474 28 R N 1.284 121.510 120.500 -0.456 0.000 2.193 28 R HA 0.048 4.391 4.340 0.005 0.000 0.229 28 R C 1.213 177.378 176.300 -0.225 0.000 1.110 28 R CA 1.217 57.058 56.100 -0.430 0.000 0.988 28 R CB -0.145 29.740 30.300 -0.693 0.000 0.871 28 R HN 0.059 nan 8.270 nan 0.000 0.458 29 L N -0.869 120.236 121.223 -0.197 0.000 2.591 29 L HA 0.327 4.670 4.340 0.005 0.000 0.228 29 L C 1.112 177.924 176.870 -0.097 0.000 1.133 29 L CA 1.226 55.987 54.840 -0.132 0.000 0.880 29 L CB 0.323 42.278 42.059 -0.173 0.000 1.033 29 L HN 0.461 nan 8.230 nan 0.000 0.450 30 G N -1.464 107.277 108.800 -0.100 0.000 2.134 30 G HA2 -0.100 3.863 3.960 0.005 0.000 0.209 30 G HA3 -0.100 3.863 3.960 0.005 0.000 0.209 30 G C 0.334 175.196 174.900 -0.064 0.000 0.993 30 G CA 0.041 45.102 45.100 -0.066 0.000 0.669 30 G HN 0.639 nan 8.290 nan 0.000 0.519 31 A N -0.400 122.370 122.820 -0.085 0.000 2.330 31 A HA 0.800 5.122 4.320 0.005 0.000 0.329 31 A C 0.068 177.613 177.584 -0.064 0.000 1.135 31 A CA -0.673 51.316 52.037 -0.081 0.000 0.817 31 A CB 0.834 19.767 19.000 -0.111 0.000 1.269 31 A HN 0.211 nan 8.150 nan 0.000 0.469 32 N N -0.072 118.597 118.700 -0.052 0.000 2.518 32 N HA 0.466 5.209 4.740 0.005 0.000 0.283 32 N C -1.115 174.355 175.510 -0.066 0.000 1.119 32 N CA -0.042 53.010 53.050 0.002 0.000 0.983 32 N CB 1.691 40.245 38.487 0.111 0.000 1.139 32 N HN 0.304 nan 8.380 nan 0.000 0.465 33 V N 2.555 122.477 119.914 0.014 0.000 2.444 33 V HA 0.315 4.438 4.120 0.005 0.000 0.294 33 V C -0.865 175.347 176.094 0.196 0.000 1.022 33 V CA -0.826 61.471 62.300 -0.006 0.000 0.850 33 V CB 1.399 33.220 31.823 -0.004 0.000 0.992 33 V HN 0.555 nan 8.190 nan 0.000 0.426 34 W N 6.478 127.763 121.300 -0.024 0.000 2.295 34 W HA 0.439 5.102 4.660 0.006 0.000 0.333 34 W C -2.563 173.944 176.519 -0.021 0.000 0.990 34 W CA -3.600 53.731 57.345 -0.023 0.000 1.453 34 W CB 0.137 29.582 29.460 -0.025 0.000 1.263 34 W HN 0.344 nan 8.180 nan 0.000 0.380 35 P HA 0.066 nan 4.420 nan 0.000 0.266 35 P C -0.254 177.083 177.300 0.063 0.000 1.586 35 P CA -0.359 62.792 63.100 0.085 0.000 1.088 35 P CB 0.665 32.390 31.700 0.042 0.000 1.584 36 L N 4.517 125.787 121.223 0.078 0.000 2.328 36 L HA 0.321 4.664 4.340 0.005 0.000 0.280 36 L C -0.187 176.718 176.870 0.058 0.000 1.111 36 L CA -0.303 54.575 54.840 0.062 0.000 0.909 36 L CB -0.775 41.321 42.059 0.062 0.000 1.277 36 L HN 0.096 nan 8.230 nan 0.000 0.433 37 N N 2.598 121.326 118.700 0.047 0.000 2.497 37 N HA 0.074 4.817 4.740 0.005 0.000 0.268 37 N C 1.219 176.761 175.510 0.053 0.000 1.171 37 N CA 0.650 53.725 53.050 0.042 0.000 0.948 37 N CB 1.222 39.715 38.487 0.011 0.000 1.069 37 N HN 0.686 nan 8.380 nan 0.000 0.460 38 T N -1.983 112.594 114.554 0.037 0.000 3.014 38 T HA 0.089 4.442 4.350 0.005 0.000 0.263 38 T C 0.925 175.609 174.700 -0.026 0.000 1.078 38 T CA 0.382 62.502 62.100 0.034 0.000 1.135 38 T CB -0.105 68.804 68.868 0.069 0.000 0.895 38 T HN 0.372 nan 8.240 nan 0.000 0.480 39 V N -1.500 118.333 119.914 -0.135 0.000 3.147 39 V HA 0.665 4.788 4.120 0.005 0.000 0.306 39 V C -1.531 174.402 176.094 -0.267 0.000 1.209 39 V CA -1.375 60.728 62.300 -0.328 0.000 1.023 39 V CB 2.105 33.319 31.823 -1.015 0.000 1.059 39 V HN 0.278 nan 8.190 nan 0.000 0.435 40 Q N 2.227 121.933 119.800 -0.157 0.000 2.454 40 Q HA 0.565 4.908 4.340 0.005 0.000 0.255 40 Q C -2.073 174.041 176.000 0.189 0.000 1.034 40 Q CA -0.483 55.336 55.803 0.026 0.000 0.736 40 Q CB 1.047 29.867 28.738 0.138 0.000 1.210 40 Q HN 0.709 nan 8.270 nan 0.000 0.500 41 F N 0.537 120.495 119.950 0.013 0.000 2.440 41 F HA 0.285 4.815 4.527 0.004 0.000 0.328 41 F C 1.714 177.499 175.800 -0.025 0.000 1.070 41 F CA -1.032 56.984 58.000 0.027 0.000 1.011 41 F CB 1.681 40.652 39.000 -0.049 0.000 1.226 41 F HN 0.667 nan 8.300 nan 0.000 0.491 42 S N 0.606 116.434 115.700 0.213 0.000 2.383 42 S HA -0.034 4.439 4.470 0.005 0.000 0.227 42 S C 0.281 174.886 174.600 0.010 0.000 1.026 42 S CA 0.947 59.189 58.200 0.071 0.000 0.981 42 S CB -0.565 62.652 63.200 0.029 0.000 0.818 42 S HN 0.794 nan 8.310 nan 0.000 0.472 43 N N 0.124 118.831 118.700 0.012 0.000 3.020 43 N HA 0.190 4.933 4.740 0.005 0.000 0.248 43 N C -1.350 174.149 175.510 -0.019 0.000 1.480 43 N CA -0.665 52.332 53.050 -0.090 0.000 0.874 43 N CB 0.660 38.911 38.487 -0.394 0.000 1.433 43 N HN 0.411 nan 8.380 nan 0.000 0.530 44 H N -2.000 117.136 119.070 0.110 0.000 2.544 44 H HA 0.297 4.857 4.556 0.006 0.000 0.365 44 H C 1.403 176.706 175.328 -0.042 0.000 1.268 44 H CA 0.391 56.433 56.048 -0.010 0.000 1.400 44 H CB 0.095 29.860 29.762 0.005 0.000 1.538 44 H HN 0.717 nan 8.280 nan 0.000 0.597 45 T N -2.864 111.636 114.554 -0.089 0.000 2.962 45 T HA -0.215 4.137 4.350 0.005 0.000 0.270 45 T C 1.624 176.416 174.700 0.153 0.000 1.088 45 T CA 1.279 63.206 62.100 -0.288 0.000 1.127 45 T CB -0.372 68.156 68.868 -0.567 0.000 0.883 45 T HN 0.724 nan 8.240 nan 0.000 0.493 46 Q N -0.353 119.615 119.800 0.281 0.000 2.364 46 Q HA -0.120 4.222 4.340 0.005 0.000 0.209 46 Q C 1.367 177.404 176.000 0.060 0.000 0.977 46 Q CA 1.144 57.023 55.803 0.126 0.000 0.885 46 Q CB -0.338 28.401 28.738 0.001 0.000 0.941 46 Q HN 0.790 nan 8.270 nan 0.000 0.464 47 Y N -1.215 119.177 120.300 0.154 0.000 2.439 47 Y HA 0.029 4.583 4.550 0.006 0.000 0.292 47 Y C 1.830 177.801 175.900 0.118 0.000 1.130 47 Y CA 0.938 59.082 58.100 0.075 0.000 1.254 47 Y CB 0.205 38.667 38.460 0.003 0.000 1.000 47 Y HN 0.318 nan 8.280 nan 0.000 0.554 48 G N 0.315 109.335 108.800 0.366 0.000 2.175 48 G HA2 -0.259 3.704 3.960 0.005 0.000 0.244 48 G HA3 -0.259 3.704 3.960 0.005 0.000 0.244 48 G C -0.083 174.966 174.900 0.249 0.000 0.982 48 G CA 0.205 45.491 45.100 0.309 0.000 0.641 48 G HN 0.455 nan 8.290 nan 0.000 0.527 49 K N -1.508 119.089 120.400 0.329 0.000 2.557 49 K HA 0.637 4.960 4.320 0.005 0.000 0.257 49 K C -0.883 175.856 176.600 0.231 0.000 0.933 49 K CA -0.917 55.403 56.287 0.056 0.000 0.820 49 K CB 1.328 33.811 32.500 -0.029 0.000 1.330 49 K HN 0.945 nan 8.250 nan 0.000 0.432 50 W N -0.163 121.050 121.300 -0.145 0.000 3.419 50 W HA 0.520 5.183 4.660 0.005 0.000 0.298 50 W C -1.202 175.188 176.519 -0.215 0.000 1.260 50 W CA -0.754 56.471 57.345 -0.199 0.000 1.199 50 W CB 0.643 29.935 29.460 -0.281 0.000 1.349 50 W HN 0.776 nan 8.180 nan 0.000 0.557 51 T N 0.122 114.694 114.554 0.031 0.000 2.919 51 T HA 0.933 5.286 4.350 0.005 0.000 0.282 51 T C 0.392 175.173 174.700 0.134 0.000 1.020 51 T CA -0.169 61.921 62.100 -0.017 0.000 0.994 51 T CB 1.164 70.019 68.868 -0.020 0.000 1.180 51 T HN 2.413 nan 8.240 nan 0.000 0.566 57 P HA -0.184 nan 4.420 nan 0.000 0.216 57 P C 1.245 178.140 177.300 -0.675 0.000 1.150 57 P CA 1.671 64.483 63.100 -0.481 0.000 0.837 57 P CB 0.067 31.402 31.700 -0.607 0.000 0.786 58 S N -1.502 113.963 115.700 -0.392 0.000 2.402 58 S HA -0.224 4.249 4.470 0.005 0.000 0.229 58 S C 1.981 176.590 174.600 0.014 0.000 1.021 58 S CA 1.297 59.448 58.200 -0.081 0.000 0.974 58 S CB -1.532 61.695 63.200 0.045 0.000 0.800 58 S HN 0.279 nan 8.310 nan 0.000 0.484 59 H N 2.248 121.275 119.070 -0.071 0.000 2.387 59 H HA 0.079 4.638 4.556 0.005 0.000 0.299 59 H C 1.770 177.089 175.328 -0.016 0.000 1.090 59 H CA 1.677 57.707 56.048 -0.031 0.000 1.332 59 H CB -0.511 29.231 29.762 -0.034 0.000 1.386 59 H HN 0.333 nan 8.280 nan 0.000 0.516 60 L N -0.481 120.665 121.223 -0.127 0.000 2.012 60 L HA -0.198 4.145 4.340 0.005 0.000 0.210 60 L C 2.499 179.318 176.870 -0.085 0.000 1.073 60 L CA 1.872 56.633 54.840 -0.133 0.000 0.748 60 L CB -0.914 41.121 42.059 -0.040 0.000 0.891 60 L HN 0.369 nan 8.230 nan 0.000 0.431 61 T N -0.706 113.862 114.554 0.023 0.000 2.746 61 T HA -0.195 4.158 4.350 0.005 0.000 0.267 61 T C 1.777 176.474 174.700 -0.005 0.000 1.039 61 T CA 1.454 63.594 62.100 0.068 0.000 1.142 61 T CB -0.186 68.811 68.868 0.215 0.000 0.866 61 T HN 0.382 nan 8.240 nan 0.000 0.444 62 E N 0.369 120.547 120.200 -0.037 0.000 2.077 62 E HA -0.091 4.262 4.350 0.005 0.000 0.193 62 E C 2.209 178.750 176.600 -0.099 0.000 0.989 62 E CA 0.747 57.116 56.400 -0.052 0.000 0.800 62 E CB -0.135 29.547 29.700 -0.031 0.000 0.746 62 E HN 0.303 nan 8.360 nan 0.000 0.452 63 I N 0.777 121.227 120.570 -0.201 0.000 2.127 63 I HA -0.242 3.931 4.170 0.005 0.000 0.241 63 I C 2.409 178.471 176.117 -0.092 0.000 1.075 63 I CA 1.180 62.370 61.300 -0.185 0.000 1.334 63 I CB -1.008 36.829 38.000 -0.271 0.000 1.040 63 I HN 0.033 nan 8.210 nan 0.000 0.405 64 V N 0.409 120.288 119.914 -0.058 0.000 2.407 64 V HA -0.259 3.864 4.120 0.005 0.000 0.248 64 V C 2.546 178.634 176.094 -0.011 0.000 1.055 64 V CA 1.405 63.700 62.300 -0.009 0.000 1.049 64 V CB -0.669 31.164 31.823 0.017 0.000 0.662 64 V HN 0.378 nan 8.190 nan 0.000 0.455 65 Q N 0.542 120.330 119.800 -0.020 0.000 2.124 65 Q HA -0.094 4.249 4.340 0.005 0.000 0.202 65 Q C 2.384 178.370 176.000 -0.023 0.000 0.977 65 Q CA 1.830 57.625 55.803 -0.014 0.000 0.850 65 Q CB -1.174 27.557 28.738 -0.012 0.000 0.901 65 Q HN 0.638 nan 8.270 nan 0.000 0.429 66 G N 0.127 108.904 108.800 -0.040 0.000 2.422 66 G HA2 -0.191 3.772 3.960 0.005 0.000 0.218 66 G HA3 -0.191 3.772 3.960 0.005 0.000 0.218 66 G C 1.467 176.328 174.900 -0.065 0.000 1.146 66 G CA 0.636 45.707 45.100 -0.049 0.000 0.769 66 G HN 0.374 nan 8.290 nan 0.000 0.547 67 I N 1.267 121.790 120.570 -0.079 0.000 2.394 67 I HA -0.073 4.100 4.170 0.005 0.000 0.251 67 I C 3.178 179.262 176.117 -0.055 0.000 1.136 67 I CA 0.780 62.009 61.300 -0.118 0.000 1.425 67 I CB -0.083 37.821 38.000 -0.161 0.000 1.079 67 I HN 0.224 nan 8.210 nan 0.000 0.425 68 A N 0.799 123.611 122.820 -0.013 0.000 1.969 68 A HA -0.068 4.255 4.320 0.005 0.000 0.218 68 A C 2.542 180.130 177.584 0.007 0.000 1.169 68 A CA 1.527 53.574 52.037 0.017 0.000 0.635 68 A CB -0.657 18.357 19.000 0.024 0.000 0.810 68 A HN 0.400 nan 8.150 nan 0.000 0.445 69 A N 0.593 123.406 122.820 -0.011 0.000 1.972 69 A HA -0.047 4.276 4.320 0.005 0.000 0.219 69 A C 1.863 179.438 177.584 -0.015 0.000 1.169 69 A CA 1.409 53.438 52.037 -0.013 0.000 0.635 69 A CB -0.750 18.239 19.000 -0.019 0.000 0.810 69 A HN 0.951 nan 8.150 nan 0.000 0.446 70 I N -4.761 115.792 120.570 -0.029 0.000 3.861 70 I HA 0.239 4.412 4.170 0.005 0.000 0.329 70 I C 0.207 176.323 176.117 -0.002 0.000 1.321 70 I CA 0.382 61.664 61.300 -0.029 0.000 1.126 70 I CB -0.139 37.825 38.000 -0.060 0.000 1.018 70 I HN 0.094 nan 8.210 nan 0.000 0.407 71 D N 2.422 122.838 120.400 0.027 0.000 2.699 71 D HA -0.155 4.488 4.640 0.005 0.000 0.239 71 D C 0.720 177.129 176.300 0.180 0.000 1.136 71 D CA 0.719 54.779 54.000 0.099 0.000 0.668 71 D CB -0.238 40.606 40.800 0.073 0.000 1.060 71 D HN 0.421 nan 8.370 nan 0.000 0.429 72 K N -0.404 120.038 120.400 0.070 0.000 2.438 72 K HA 0.179 4.502 4.320 0.005 0.000 0.206 72 K C 1.682 178.281 176.600 -0.002 0.000 1.081 72 K CA -0.368 55.898 56.287 -0.035 0.000 1.053 72 K CB 0.225 32.614 32.500 -0.186 0.000 0.908 72 K HN 0.236 nan 8.250 nan 0.000 0.556 73 L N 1.722 123.008 121.223 0.106 0.000 2.131 73 L HA -0.169 4.174 4.340 0.005 0.000 0.210 73 L C 2.124 179.113 176.870 0.199 0.000 1.092 73 L CA 1.997 56.953 54.840 0.194 0.000 0.759 73 L CB -0.481 41.667 42.059 0.149 0.000 0.903 73 L HN 0.370 nan 8.230 nan 0.000 0.435 74 H N -3.271 115.875 119.070 0.126 0.000 2.521 74 H HA -0.044 4.515 4.556 0.005 0.000 0.286 74 H C 1.767 177.164 175.328 0.115 0.000 1.034 74 H CA 1.223 57.329 56.048 0.098 0.000 1.278 74 H CB -0.808 28.993 29.762 0.064 0.000 1.386 74 H HN 0.390 nan 8.280 nan 0.000 0.567 75 T N -2.637 111.721 114.554 -0.326 0.000 3.129 75 T HA 0.010 4.363 4.350 0.005 0.000 0.251 75 T C 0.871 175.577 174.700 0.009 0.000 1.117 75 T CA -0.003 62.001 62.100 -0.160 0.000 1.034 75 T CB -1.003 67.796 68.868 -0.116 0.000 0.968 75 T HN 0.449 nan 8.240 nan 0.000 0.526 76 C N 2.571 121.897 119.300 0.042 0.000 2.629 76 C HA 0.265 4.728 4.460 0.005 0.000 0.410 76 C C 1.260 176.152 174.990 -0.164 0.000 1.339 76 C CA -0.419 58.449 59.018 -0.251 0.000 1.810 76 C CB -0.589 27.019 27.740 -0.220 0.000 2.549 76 C HN 0.487 nan 8.230 nan 0.000 0.589 77 D N 2.953 123.217 120.400 -0.225 0.000 2.355 77 D HA 0.252 4.895 4.640 0.005 0.000 0.206 77 D C 0.454 176.697 176.300 -0.095 0.000 1.010 77 D CA 0.884 54.812 54.000 -0.121 0.000 0.875 77 D CB 0.571 41.305 40.800 -0.111 0.000 0.966 77 D HN 0.789 nan 8.370 nan 0.000 0.512 78 A N 0.163 122.894 122.820 -0.148 0.000 2.599 78 A HA 0.476 4.799 4.320 0.005 0.000 0.294 78 A C -1.457 176.087 177.584 -0.067 0.000 1.055 78 A CA -0.589 51.415 52.037 -0.056 0.000 0.683 78 A CB 1.377 20.369 19.000 -0.014 0.000 1.278 78 A HN -0.114 nan 8.150 nan 0.000 0.412 79 V N 1.876 121.827 119.914 0.061 0.000 2.384 79 V HA 0.582 4.705 4.120 0.005 0.000 0.287 79 V C -0.210 176.039 176.094 0.258 0.000 1.020 79 V CA -0.368 61.996 62.300 0.107 0.000 0.850 79 V CB 1.236 33.119 31.823 0.100 0.000 0.987 79 V HN 0.814 nan 8.190 nan 0.000 0.436 80 L N 5.315 126.633 121.223 0.158 0.000 2.322 80 L HA 0.800 5.143 4.340 0.005 0.000 0.281 80 L C 0.162 177.173 176.870 0.235 0.000 1.014 80 L CA 0.027 54.974 54.840 0.179 0.000 0.815 80 L CB 1.942 43.965 42.059 -0.060 0.000 1.247 80 L HN 0.796 nan 8.230 nan 0.000 0.421 81 S N 2.984 118.898 115.700 0.356 0.000 2.500 81 S HA 0.917 5.390 4.470 0.005 0.000 0.301 81 S C -0.227 174.530 174.600 0.261 0.000 1.092 81 S CA -0.045 58.354 58.200 0.332 0.000 1.030 81 S CB 1.880 65.378 63.200 0.495 0.000 1.031 81 S HN 0.874 nan 8.310 nan 0.000 0.483 82 G N 1.075 110.004 108.800 0.215 0.000 3.340 82 G HA2 0.380 4.343 3.960 0.005 0.000 0.176 82 G HA3 0.380 4.343 3.960 0.005 0.000 0.176 82 G C -1.034 174.006 174.900 0.234 0.000 1.103 82 G CA -0.850 44.367 45.100 0.195 0.000 0.779 82 G HN 0.780 nan 8.290 nan 0.000 0.673 83 Y N 1.558 121.916 120.300 0.097 0.000 2.729 83 Y HA 0.370 4.922 4.550 0.004 0.000 0.331 83 Y C 0.039 175.986 175.900 0.078 0.000 1.208 83 Y CA 0.182 58.336 58.100 0.091 0.000 1.521 83 Y CB 0.004 38.489 38.460 0.042 0.000 1.233 83 Y HN 0.121 nan 8.280 nan 0.000 0.539 84 L N 6.527 127.634 121.223 -0.193 0.000 2.317 84 L HA 0.350 4.692 4.340 0.005 0.000 0.281 84 L C 1.310 178.032 176.870 -0.247 0.000 1.024 84 L CA -0.263 54.501 54.840 -0.127 0.000 0.810 84 L CB 1.780 43.762 42.059 -0.128 0.000 1.240 84 L HN 0.911 nan 8.230 nan 0.000 0.427 85 G N 1.292 110.079 108.800 -0.022 0.000 2.484 85 G HA2 -0.019 3.944 3.960 0.005 0.000 0.218 85 G HA3 -0.019 3.944 3.960 0.005 0.000 0.218 85 G C 0.469 175.379 174.900 0.018 0.000 1.130 85 G CA 0.828 45.974 45.100 0.078 0.000 0.784 85 G HN 0.621 nan 8.290 nan 0.000 0.543 86 S N -2.973 112.692 115.700 -0.060 0.000 2.578 86 S HA 0.586 5.059 4.470 0.005 0.000 0.272 86 S C 0.667 175.183 174.600 -0.140 0.000 1.145 86 S CA 0.366 58.527 58.200 -0.065 0.000 0.835 86 S CB 1.110 64.291 63.200 -0.031 0.000 1.104 86 S HN 0.657 nan 8.310 nan 0.000 0.458 87 A N 1.002 123.750 122.820 -0.121 0.000 2.019 87 A HA 0.042 4.365 4.320 0.005 0.000 0.219 87 A C 1.664 179.114 177.584 -0.222 0.000 1.164 87 A CA 1.888 53.819 52.037 -0.176 0.000 0.644 87 A CB -1.069 17.911 19.000 -0.034 0.000 0.805 87 A HN 0.894 nan 8.150 nan 0.000 0.449 88 E N 0.084 120.209 120.200 -0.125 0.000 2.153 88 E HA -0.180 4.173 4.350 0.005 0.000 0.194 88 E C 2.120 178.648 176.600 -0.121 0.000 0.988 88 E CA 1.301 57.652 56.400 -0.081 0.000 0.811 88 E CB -0.264 29.411 29.700 -0.041 0.000 0.746 88 E HN 0.733 nan 8.360 nan 0.000 0.466 89 Q N -0.219 119.466 119.800 -0.192 0.000 2.124 89 Q HA -0.121 4.221 4.340 0.005 0.000 0.202 89 Q C 2.326 178.168 176.000 -0.264 0.000 0.977 89 Q CA 1.240 56.925 55.803 -0.197 0.000 0.850 89 Q CB -0.340 28.304 28.738 -0.156 0.000 0.901 89 Q HN 0.436 nan 8.270 nan 0.000 0.429 90 G N 2.217 110.665 108.800 -0.586 0.000 2.491 90 G HA2 -0.320 3.643 3.960 0.005 0.000 0.218 90 G HA3 -0.320 3.643 3.960 0.005 0.000 0.218 90 G C 1.300 175.865 174.900 -0.558 0.000 1.180 90 G CA 1.223 45.598 45.100 -1.209 0.000 0.774 90 G HN 0.490 nan 8.290 nan 0.000 0.562 91 E N 0.374 120.414 120.200 -0.266 0.000 2.110 91 E HA -0.198 4.155 4.350 0.005 0.000 0.193 91 E C 1.936 178.532 176.600 -0.005 0.000 0.988 91 E CA 1.196 57.588 56.400 -0.013 0.000 0.804 91 E CB -0.835 28.850 29.700 -0.025 0.000 0.745 91 E HN 0.656 nan 8.360 nan 0.000 0.458 92 H N 0.701 119.706 119.070 -0.108 0.000 2.423 92 H HA 0.052 4.611 4.556 0.005 0.000 0.297 92 H C 2.355 177.638 175.328 -0.074 0.000 1.075 92 H CA 1.102 57.105 56.048 -0.075 0.000 1.342 92 H CB 0.135 29.857 29.762 -0.068 0.000 1.395 92 H HN 0.175 nan 8.280 nan 0.000 0.530 93 I N 0.919 121.506 120.570 0.028 0.000 2.286 93 I HA -0.266 3.907 4.170 0.005 0.000 0.248 93 I C 2.278 178.349 176.117 -0.077 0.000 1.115 93 I CA 0.872 62.158 61.300 -0.024 0.000 1.392 93 I CB -0.130 37.859 38.000 -0.019 0.000 1.065 93 I HN 0.210 nan 8.210 nan 0.000 0.418 94 L N 0.176 121.389 121.223 -0.017 0.000 2.201 94 L HA -0.096 4.247 4.340 0.005 0.000 0.212 94 L C 2.608 179.441 176.870 -0.061 0.000 1.105 94 L CA 1.318 56.135 54.840 -0.039 0.000 0.775 94 L CB -1.085 41.025 42.059 0.084 0.000 0.913 94 L HN 0.318 nan 8.230 nan 0.000 0.440 95 G N 0.357 109.123 108.800 -0.057 0.000 2.394 95 G HA2 -0.171 3.792 3.960 0.005 0.000 0.215 95 G HA3 -0.171 3.792 3.960 0.005 0.000 0.215 95 G C 1.609 176.479 174.900 -0.050 0.000 1.165 95 G CA 0.331 45.391 45.100 -0.067 0.000 0.784 95 G HN 0.229 nan 8.290 nan 0.000 0.535 96 I N 0.376 120.919 120.570 -0.045 0.000 2.226 96 I HA -0.149 4.023 4.170 0.005 0.000 0.245 96 I C 2.779 178.866 176.117 -0.050 0.000 1.100 96 I CA 0.458 61.740 61.300 -0.031 0.000 1.374 96 I CB -0.162 37.827 38.000 -0.017 0.000 1.057 96 I HN 0.014 nan 8.210 nan 0.000 0.413 97 V N 0.768 120.611 119.914 -0.119 0.000 2.332 97 V HA -0.301 3.821 4.120 0.005 0.000 0.248 97 V C 2.576 178.637 176.094 -0.054 0.000 1.055 97 V CA 1.877 64.094 62.300 -0.139 0.000 1.038 97 V CB -0.758 30.863 31.823 -0.336 0.000 0.651 97 V HN 0.369 nan 8.190 nan 0.000 0.450 98 R N -0.542 119.932 120.500 -0.044 0.000 2.073 98 R HA -0.227 4.116 4.340 0.005 0.000 0.234 98 R C 2.445 178.744 176.300 -0.001 0.000 1.134 98 R CA 1.955 58.047 56.100 -0.014 0.000 0.952 98 R CB -0.360 29.930 30.300 -0.016 0.000 0.850 98 R HN 0.582 nan 8.270 nan 0.000 0.433 99 Q N 0.505 120.303 119.800 -0.002 0.000 2.084 99 Q HA -0.131 4.212 4.340 0.005 0.000 0.202 99 Q C 2.055 178.074 176.000 0.033 0.000 0.978 99 Q CA 1.451 57.263 55.803 0.014 0.000 0.844 99 Q CB 0.173 28.919 28.738 0.013 0.000 0.898 99 Q HN 0.154 nan 8.270 nan 0.000 0.426 100 V N 1.092 121.026 119.914 0.034 0.000 2.343 100 V HA -0.267 3.855 4.120 0.005 0.000 0.247 100 V C 2.075 178.200 176.094 0.051 0.000 1.051 100 V CA 2.057 64.389 62.300 0.054 0.000 1.036 100 V CB -0.432 31.418 31.823 0.045 0.000 0.654 100 V HN 0.326 nan 8.190 nan 0.000 0.451 101 K N 0.284 120.706 120.400 0.037 0.000 2.148 101 K HA -0.057 4.266 4.320 0.005 0.000 0.204 101 K C 2.210 178.835 176.600 0.040 0.000 1.050 101 K CA 1.289 57.600 56.287 0.040 0.000 0.942 101 K CB -0.347 32.175 32.500 0.037 0.000 0.724 101 K HN 0.481 nan 8.250 nan 0.000 0.446 102 A N 1.142 123.983 122.820 0.036 0.000 2.015 102 A HA -0.023 4.300 4.320 0.005 0.000 0.219 102 A C 2.222 179.833 177.584 0.045 0.000 1.163 102 A CA 1.611 53.668 52.037 0.033 0.000 0.646 102 A CB -0.346 18.669 19.000 0.024 0.000 0.806 102 A HN 0.313 nan 8.150 nan 0.000 0.448 103 A N -0.790 122.068 122.820 0.063 0.000 1.943 103 A HA 0.131 4.454 4.320 0.005 0.000 0.213 103 A C 0.967 178.616 177.584 0.110 0.000 1.181 103 A CA 1.174 53.267 52.037 0.094 0.000 0.653 103 A CB -0.070 19.007 19.000 0.128 0.000 0.833 103 A HN 0.470 nan 8.150 nan 0.000 0.451 104 N N -1.065 117.688 118.700 0.090 0.000 2.640 104 N HA 0.340 5.083 4.740 0.005 0.000 0.262 104 N C -2.746 172.798 175.510 0.056 0.000 1.174 104 N CA -1.848 51.251 53.050 0.081 0.000 0.791 104 N CB 1.405 39.941 38.487 0.081 0.000 1.279 104 N HN -0.196 nan 8.380 nan 0.000 0.535 105 P HA -0.131 nan 4.420 nan 0.000 0.221 105 P C 0.722 178.045 177.300 0.038 0.000 1.145 105 P CA 1.230 64.354 63.100 0.040 0.000 0.795 105 P CB 0.319 32.040 31.700 0.034 0.000 0.775 106 Q N -0.983 118.840 119.800 0.038 0.000 2.436 106 Q HA 0.092 4.435 4.340 0.005 0.000 0.209 106 Q C 0.819 176.838 176.000 0.031 0.000 0.965 106 Q CA 0.083 55.906 55.803 0.032 0.000 0.910 106 Q CB -0.253 28.502 28.738 0.029 0.000 0.980 106 Q HN 0.187 nan 8.270 nan 0.000 0.491 107 A N 1.890 124.730 122.820 0.034 0.000 2.462 107 A HA 0.165 4.488 4.320 0.005 0.000 0.243 107 A C 0.125 177.742 177.584 0.056 0.000 1.076 107 A CA 0.044 52.099 52.037 0.031 0.000 0.773 107 A CB 0.404 19.419 19.000 0.025 0.000 1.010 107 A HN -0.068 nan 8.150 nan 0.000 0.493 108 K N 0.768 121.209 120.400 0.069 0.000 2.156 108 K HA 0.325 4.648 4.320 0.005 0.000 0.250 108 K C -1.405 175.314 176.600 0.198 0.000 0.955 108 K CA -0.485 55.868 56.287 0.111 0.000 0.855 108 K CB 1.759 34.315 32.500 0.094 0.000 1.101 108 K HN 0.658 nan 8.250 nan 0.000 0.434 109 Y N 2.286 122.624 120.300 0.062 0.000 2.353 109 Y HA 0.325 4.879 4.550 0.006 0.000 0.340 109 Y C -1.398 174.578 175.900 0.127 0.000 0.972 109 Y CA -1.866 56.289 58.100 0.091 0.000 1.157 109 Y CB 0.330 38.838 38.460 0.079 0.000 1.157 109 Y HN 0.442 nan 8.280 nan 0.000 0.495 110 F N 7.481 127.397 119.950 -0.056 0.000 2.361 110 F HA 0.418 4.947 4.527 0.004 0.000 0.364 110 F C -0.849 174.724 175.800 -0.379 0.000 1.117 110 F CA -1.338 56.531 58.000 -0.218 0.000 1.071 110 F CB 0.281 39.235 39.000 -0.075 0.000 1.188 110 F HN 0.639 nan 8.300 nan 0.000 0.464 111 C N 7.180 126.187 119.300 -0.490 0.000 2.239 111 C HA 0.376 4.839 4.460 0.005 0.000 0.325 111 C C -0.386 174.549 174.990 -0.092 0.000 1.231 111 C CA -0.636 58.183 59.018 -0.331 0.000 1.652 111 C CB -0.894 26.548 27.740 -0.497 0.000 2.284 111 C HN 0.780 nan 8.230 nan 0.000 0.499 112 D N 7.812 128.295 120.400 0.139 0.000 2.428 112 D HA 0.288 4.931 4.640 0.005 0.000 0.221 112 D C -2.018 174.233 176.300 -0.083 0.000 1.123 112 D CA -2.000 52.066 54.000 0.110 0.000 0.869 112 D CB 1.408 42.341 40.800 0.222 0.000 1.032 112 D HN 0.461 nan 8.370 nan 0.000 0.506 113 P HA 0.040 nan 4.420 nan 0.000 0.220 113 P C 0.319 177.375 177.300 -0.406 0.000 1.806 113 P CA -0.305 62.357 63.100 -0.731 0.000 0.976 113 P CB 0.116 31.527 31.700 -0.482 0.000 1.952 117 H N 2.985 122.093 119.070 0.064 0.000 2.511 117 H HA 0.223 4.782 4.556 0.006 0.000 0.228 117 H C -1.995 173.363 175.328 0.051 0.000 1.424 117 H CA -1.258 54.820 56.048 0.051 0.000 1.321 117 H CB 1.816 31.606 29.762 0.047 0.000 1.720 117 H HN 0.387 nan 8.280 nan 0.000 0.512 118 P HA -0.184 nan 4.420 nan 0.000 0.218 118 P C 0.892 178.244 177.300 0.086 0.000 1.148 118 P CA 1.232 64.385 63.100 0.089 0.000 0.822 118 P CB 0.552 32.297 31.700 0.074 0.000 0.784 119 E N 0.578 120.830 120.200 0.086 0.000 2.153 119 E HA -0.155 4.198 4.350 0.005 0.000 0.194 119 E C 1.626 178.265 176.600 0.066 0.000 0.988 119 E CA 1.133 57.575 56.400 0.070 0.000 0.811 119 E CB -0.792 28.948 29.700 0.067 0.000 0.746 119 E HN 0.257 nan 8.360 nan 0.000 0.466 120 K N -0.530 119.920 120.400 0.084 0.000 2.444 120 K HA 0.242 4.565 4.320 0.005 0.000 0.193 120 K C 1.061 177.681 176.600 0.034 0.000 1.024 120 K CA 0.660 56.982 56.287 0.059 0.000 1.077 120 K CB 0.660 33.200 32.500 0.068 0.000 0.833 120 K HN 0.312 nan 8.250 nan 0.000 0.517 121 G N 1.063 109.893 108.800 0.049 0.000 2.159 121 G HA2 -0.250 3.713 3.960 0.005 0.000 0.227 121 G HA3 -0.250 3.713 3.960 0.005 0.000 0.227 121 G C 0.073 174.995 174.900 0.038 0.000 0.986 121 G CA 0.027 45.148 45.100 0.035 0.000 0.651 121 G HN 0.354 nan 8.290 nan 0.000 0.523 122 C N 1.996 121.340 119.300 0.073 0.000 2.225 122 C HA 0.752 5.215 4.460 0.005 0.000 0.328 122 C C 0.632 175.693 174.990 0.117 0.000 1.187 122 C CA -0.994 58.082 59.018 0.096 0.000 1.665 122 C CB -1.220 26.620 27.740 0.166 0.000 2.253 122 C HN 0.318 nan 8.230 nan 0.000 0.497 123 I N 7.109 127.753 120.570 0.124 0.000 2.330 123 I HA 0.435 4.608 4.170 0.005 0.000 0.289 123 I C -0.329 175.932 176.117 0.239 0.000 1.001 123 I CA -0.259 61.139 61.300 0.163 0.000 1.193 123 I CB 1.386 39.514 38.000 0.213 0.000 1.345 123 I HN 0.304 nan 8.210 nan 0.000 0.461 124 V N 5.295 125.285 119.914 0.126 0.000 2.680 124 V HA 0.576 4.699 4.120 0.005 0.000 0.309 124 V C 0.497 176.604 176.094 0.021 0.000 1.052 124 V CA -0.830 61.464 62.300 -0.011 0.000 0.908 124 V CB 1.837 33.588 31.823 -0.120 0.000 1.001 124 V HN 0.834 nan 8.190 nan 0.000 0.431 125 A N 6.223 129.048 122.820 0.008 0.000 2.483 125 A HA 0.549 4.872 4.320 0.005 0.000 0.238 125 A C -2.080 175.512 177.584 0.014 0.000 1.070 125 A CA -0.792 51.270 52.037 0.041 0.000 0.770 125 A CB -0.418 18.609 19.000 0.044 0.000 1.008 125 A HN 0.677 nan 8.150 nan 0.000 0.497 126 P HA 0.308 nan 4.420 nan 0.000 0.269 126 P C 0.942 178.252 177.300 0.017 0.000 1.209 126 P CA 1.218 64.332 63.100 0.022 0.000 0.776 126 P CB 0.909 32.626 31.700 0.028 0.000 0.876 127 G N 0.761 109.574 108.800 0.022 0.000 2.345 127 G HA2 -0.310 3.653 3.960 0.005 0.000 0.218 127 G HA3 -0.310 3.653 3.960 0.005 0.000 0.218 127 G C 0.984 175.905 174.900 0.034 0.000 1.058 127 G CA 0.157 45.276 45.100 0.032 0.000 0.632 127 G HN 0.378 nan 8.290 nan 0.000 0.508 128 V N 1.967 121.877 119.914 -0.006 0.000 2.287 128 V HA 0.007 4.130 4.120 0.005 0.000 0.248 128 V C 3.353 179.447 176.094 0.000 0.000 1.053 128 V CA 3.197 65.468 62.300 -0.049 0.000 1.027 128 V CB -1.213 30.560 31.823 -0.083 0.000 0.646 128 V HN 1.111 nan 8.190 nan 0.000 0.447 129 A N -0.136 122.725 122.820 0.068 0.000 1.917 129 A HA -0.295 4.028 4.320 0.005 0.000 0.219 129 A C 2.101 179.742 177.584 0.096 0.000 1.182 129 A CA 2.263 54.377 52.037 0.128 0.000 0.633 129 A CB -0.546 18.495 19.000 0.068 0.000 0.819 129 A HN 0.599 nan 8.150 nan 0.000 0.448 130 E N -1.102 119.138 120.200 0.067 0.000 2.077 130 E HA -0.127 4.226 4.350 0.005 0.000 0.193 130 E C 1.625 178.258 176.600 0.054 0.000 0.989 130 E CA 1.329 57.759 56.400 0.050 0.000 0.800 130 E CB -0.423 29.312 29.700 0.058 0.000 0.746 130 E HN 0.734 nan 8.360 nan 0.000 0.452 131 F N 0.991 120.924 119.950 -0.027 0.000 2.102 131 F HA -0.246 4.284 4.527 0.005 0.000 0.298 131 F C 2.131 177.933 175.800 0.003 0.000 1.105 131 F CA 1.697 59.705 58.000 0.013 0.000 1.239 131 F CB -0.157 38.774 39.000 -0.116 0.000 0.991 131 F HN 0.098 nan 8.300 nan 0.000 0.474 132 H N -0.139 118.893 119.070 -0.063 0.000 2.353 132 H HA -0.099 4.460 4.556 0.005 0.000 0.300 132 H C 2.583 177.786 175.328 -0.209 0.000 1.090 132 H CA 1.908 57.858 56.048 -0.163 0.000 1.327 132 H CB -0.866 28.922 29.762 0.044 0.000 1.383 132 H HN 0.275 nan 8.280 nan 0.000 0.508 133 V N 0.793 120.690 119.914 -0.029 0.000 2.270 133 V HA -0.209 3.914 4.120 0.005 0.000 0.245 133 V C 2.712 178.700 176.094 -0.176 0.000 1.043 133 V CA 1.822 64.074 62.300 -0.080 0.000 1.014 133 V CB -0.396 31.395 31.823 -0.054 0.000 0.645 133 V HN 0.246 nan 8.190 nan 0.000 0.447 134 R N -1.317 119.020 120.500 -0.272 0.000 2.062 134 R HA -0.078 4.265 4.340 0.005 0.000 0.229 134 R C 2.208 178.117 176.300 -0.652 0.000 1.128 134 R CA 1.847 57.659 56.100 -0.481 0.000 0.960 134 R CB -0.037 29.890 30.300 -0.622 0.000 0.855 134 R HN 0.694 nan 8.270 nan 0.000 0.432 135 H N -3.047 115.817 119.070 -0.343 0.000 2.657 135 H HA 0.230 4.789 4.556 0.005 0.000 0.262 135 H C 1.741 176.820 175.328 -0.415 0.000 0.965 135 H CA 0.299 56.126 56.048 -0.369 0.000 1.184 135 H CB 0.088 29.616 29.762 -0.390 0.000 1.443 135 H HN 0.268 nan 8.280 nan 0.000 0.462 136 G N 1.594 110.033 108.800 -0.602 0.000 2.433 136 G HA2 -0.255 3.708 3.960 0.005 0.000 0.216 136 G HA3 -0.255 3.708 3.960 0.005 0.000 0.216 136 G C 1.650 176.547 174.900 -0.005 0.000 1.186 136 G CA 1.113 46.112 45.100 -0.169 0.000 0.779 136 G HN 0.221 nan 8.290 nan 0.000 0.543 137 L N 2.458 123.635 121.223 -0.075 0.000 1.956 137 L HA -0.057 4.286 4.340 0.005 0.000 0.216 137 L C 0.320 177.163 176.870 -0.045 0.000 1.073 137 L CA 2.737 57.534 54.840 -0.071 0.000 0.762 137 L CB -1.351 40.658 42.059 -0.083 0.000 0.889 137 L HN 0.174 nan 8.230 nan 0.000 0.433 138 P HA -0.163 nan 4.420 nan 0.000 0.218 138 P C 1.257 178.582 177.300 0.042 0.000 1.148 138 P CA 2.193 65.289 63.100 -0.008 0.000 0.822 138 P CB -0.250 31.439 31.700 -0.019 0.000 0.784 139 A N 0.156 123.038 122.820 0.103 0.000 2.072 139 A HA 0.054 4.377 4.320 0.005 0.000 0.216 139 A C 1.404 179.151 177.584 0.272 0.000 1.156 139 A CA 0.472 52.622 52.037 0.188 0.000 0.701 139 A CB -1.049 18.105 19.000 0.257 0.000 0.816 139 A HN 0.392 nan 8.150 nan 0.000 0.458 140 S N -0.122 115.663 115.700 0.142 0.000 2.585 140 S HA 0.214 4.687 4.470 0.005 0.000 0.273 140 S C 0.029 174.596 174.600 -0.055 0.000 1.339 140 S CA 0.006 58.159 58.200 -0.078 0.000 1.028 140 S CB 0.939 63.928 63.200 -0.353 0.000 0.906 140 S HN 0.332 nan 8.310 nan 0.000 0.528 141 D N 0.488 120.832 120.400 -0.093 0.000 2.431 141 D HA 0.304 4.947 4.640 0.005 0.000 0.227 141 D C 0.160 176.375 176.300 -0.142 0.000 1.030 141 D CA 0.694 54.658 54.000 -0.060 0.000 0.897 141 D CB 0.282 41.087 40.800 0.008 0.000 1.058 141 D HN 0.525 nan 8.370 nan 0.000 0.500 142 I N 1.155 121.559 120.570 -0.276 0.000 2.533 142 I HA 0.389 4.562 4.170 0.005 0.000 0.290 142 I C -0.969 174.751 176.117 -0.663 0.000 1.056 142 I CA -0.753 60.277 61.300 -0.450 0.000 1.057 142 I CB 3.199 40.862 38.000 -0.561 0.000 1.240 142 I HN -0.249 nan 8.210 nan 0.000 0.423 143 I N 4.800 125.044 120.570 -0.543 0.000 2.533 143 I HA 0.664 4.837 4.170 0.005 0.000 0.290 143 I C -0.494 175.388 176.117 -0.392 0.000 1.056 143 I CA -0.337 60.680 61.300 -0.471 0.000 1.057 143 I CB 1.816 39.643 38.000 -0.289 0.000 1.240 143 I HN 0.697 nan 8.210 nan 0.000 0.423 144 A N 9.055 131.685 122.820 -0.318 0.000 3.150 144 A HA 0.562 4.885 4.320 0.005 0.000 0.328 144 A C -2.718 174.836 177.584 -0.050 0.000 1.104 144 A CA -1.375 50.584 52.037 -0.130 0.000 0.937 144 A CB -0.417 18.606 19.000 0.038 0.000 1.073 144 A HN 0.411 nan 8.150 nan 0.000 0.497 145 P HA 0.158 nan 4.420 nan 0.000 0.278 145 P C -0.377 176.909 177.300 -0.022 0.000 1.238 145 P CA -0.218 62.856 63.100 -0.043 0.000 0.794 145 P CB 1.186 32.848 31.700 -0.063 0.000 0.955 146 N N 2.724 121.420 118.700 -0.006 0.000 2.322 146 N HA -0.009 4.734 4.740 0.005 0.000 0.270 146 N C 1.137 176.608 175.510 -0.065 0.000 1.286 146 N CA -0.511 52.524 53.050 -0.026 0.000 0.948 146 N CB -0.803 37.656 38.487 -0.048 0.000 1.164 146 N HN 0.183 nan 8.380 nan 0.000 0.551 147 L N 0.027 121.180 121.223 -0.117 0.000 1.971 147 L HA -0.148 4.194 4.340 0.005 0.000 0.215 147 L C 2.064 178.889 176.870 -0.076 0.000 1.072 147 L CA 1.593 56.359 54.840 -0.124 0.000 0.758 147 L CB -0.896 41.053 42.059 -0.183 0.000 0.889 147 L HN 0.482 nan 8.230 nan 0.000 0.433 148 V N 0.040 119.923 119.914 -0.051 0.000 2.231 148 V HA -0.377 3.746 4.120 0.005 0.000 0.248 148 V C 2.558 178.684 176.094 0.053 0.000 1.054 148 V CA 2.334 64.653 62.300 0.030 0.000 1.015 148 V CB -0.770 31.136 31.823 0.138 0.000 0.638 148 V HN 0.552 nan 8.190 nan 0.000 0.444 149 E N -0.308 119.948 120.200 0.094 0.000 2.130 149 E HA -0.279 4.074 4.350 0.005 0.000 0.196 149 E C 2.076 178.666 176.600 -0.016 0.000 0.998 149 E CA 1.530 57.966 56.400 0.060 0.000 0.806 149 E CB -0.317 29.425 29.700 0.071 0.000 0.738 149 E HN 0.464 nan 8.360 nan 0.000 0.459 150 L N 1.571 122.766 121.223 -0.047 0.000 2.017 150 L HA -0.197 4.146 4.340 0.005 0.000 0.208 150 L C 1.854 178.650 176.870 -0.124 0.000 1.073 150 L CA 1.874 56.662 54.840 -0.087 0.000 0.745 150 L CB -0.263 41.740 42.059 -0.093 0.000 0.894 150 L HN 0.035 nan 8.230 nan 0.000 0.432 151 E N -0.348 119.786 120.200 -0.109 0.000 2.077 151 E HA -0.234 4.119 4.350 0.005 0.000 0.193 151 E C 2.271 178.801 176.600 -0.117 0.000 0.989 151 E CA 1.744 58.060 56.400 -0.140 0.000 0.800 151 E CB -0.257 29.395 29.700 -0.080 0.000 0.746 151 E HN 0.578 nan 8.360 nan 0.000 0.452 152 I N 0.950 121.484 120.570 -0.059 0.000 2.226 152 I HA -0.280 3.893 4.170 0.005 0.000 0.245 152 I C 2.300 178.384 176.117 -0.055 0.000 1.100 152 I CA 0.989 62.267 61.300 -0.038 0.000 1.374 152 I CB -0.127 37.871 38.000 -0.003 0.000 1.057 152 I HN 0.111 nan 8.210 nan 0.000 0.413 153 L N 0.327 121.510 121.223 -0.066 0.000 2.141 153 L HA -0.214 4.129 4.340 0.005 0.000 0.209 153 L C 2.617 179.428 176.870 -0.098 0.000 1.094 153 L CA 1.184 55.981 54.840 -0.072 0.000 0.763 153 L CB -0.559 41.455 42.059 -0.075 0.000 0.908 153 L HN 0.566 nan 8.230 nan 0.000 0.437 154 C N -2.074 117.131 119.300 -0.159 0.000 2.696 154 C HA 0.204 4.667 4.460 0.005 0.000 0.264 154 C C 1.094 175.983 174.990 -0.168 0.000 1.288 154 C CA -0.510 58.386 59.018 -0.202 0.000 1.717 154 C CB -0.636 26.878 27.740 -0.378 0.000 1.893 154 C HN 0.622 nan 8.230 nan 0.000 0.577 155 E N 0.471 120.591 120.200 -0.133 0.000 2.553 155 E HA -0.216 4.137 4.350 0.005 0.000 0.264 155 E C -0.033 176.590 176.600 0.038 0.000 1.068 155 E CA 1.173 57.550 56.400 -0.039 0.000 0.774 155 E CB -2.060 27.642 29.700 0.004 0.000 1.349 155 E HN 1.075 nan 8.360 nan 0.000 0.404 156 H N -3.203 115.856 119.070 -0.017 0.000 2.987 156 H HA 0.716 5.274 4.556 0.003 0.000 0.316 156 H C -0.602 174.714 175.328 -0.020 0.000 1.380 156 H CA -0.466 55.572 56.048 -0.018 0.000 1.160 156 H CB 0.413 30.164 29.762 -0.020 0.000 1.865 156 H HN 0.077 nan 8.280 nan 0.000 0.521 157 A N 0.897 123.840 122.820 0.206 0.000 2.425 157 A HA 0.541 4.864 4.320 0.005 0.000 0.242 157 A C -0.446 177.235 177.584 0.162 0.000 1.077 157 A CA 0.044 52.149 52.037 0.113 0.000 0.781 157 A CB 0.162 19.203 19.000 0.069 0.000 1.020 157 A HN 0.647 nan 8.150 nan 0.000 0.494 158 V N 2.949 122.887 119.914 0.039 0.000 2.482 158 V HA 0.309 4.432 4.120 0.005 0.000 0.295 158 V C -0.119 175.963 176.094 -0.019 0.000 1.026 158 V CA -0.692 61.620 62.300 0.019 0.000 0.856 158 V CB 1.544 33.343 31.823 -0.039 0.000 1.001 158 V HN 0.984 nan 8.190 nan 0.000 0.424 159 N N 3.146 121.834 118.700 -0.020 0.000 2.210 159 N HA 0.124 4.867 4.740 0.005 0.000 0.203 159 N C 0.039 175.510 175.510 -0.065 0.000 1.175 159 N CA 0.150 53.175 53.050 -0.041 0.000 0.894 159 N CB 1.084 39.556 38.487 -0.024 0.000 1.041 159 N HN 0.880 nan 8.380 nan 0.000 0.506 160 N N -2.276 116.379 118.700 -0.075 0.000 2.934 160 N HA 0.215 4.958 4.740 0.005 0.000 0.253 160 N C 0.546 175.965 175.510 -0.152 0.000 1.466 160 N CA -0.750 52.230 53.050 -0.117 0.000 0.858 160 N CB 0.977 39.415 38.487 -0.081 0.000 1.459 160 N HN -0.367 nan 8.380 nan 0.000 0.532 161 V N -0.158 119.602 119.914 -0.258 0.000 2.332 161 V HA -0.212 3.911 4.120 0.005 0.000 0.248 161 V C 2.305 178.324 176.094 -0.124 0.000 1.055 161 V CA 2.344 64.483 62.300 -0.269 0.000 1.038 161 V CB -0.865 30.613 31.823 -0.575 0.000 0.651 161 V HN 0.868 nan 8.190 nan 0.000 0.450 162 E N 0.029 120.180 120.200 -0.081 0.000 2.077 162 E HA -0.265 4.088 4.350 0.005 0.000 0.193 162 E C 2.187 178.770 176.600 -0.028 0.000 0.989 162 E CA 1.592 57.970 56.400 -0.037 0.000 0.800 162 E CB -0.070 29.617 29.700 -0.020 0.000 0.746 162 E HN 0.707 nan 8.360 nan 0.000 0.452 163 E N -0.066 120.116 120.200 -0.029 0.000 2.106 163 E HA -0.173 4.180 4.350 0.005 0.000 0.192 163 E C 2.004 178.607 176.600 0.005 0.000 0.984 163 E CA 0.812 57.213 56.400 0.001 0.000 0.806 163 E CB -0.098 29.607 29.700 0.009 0.000 0.750 163 E HN 0.352 nan 8.360 nan 0.000 0.458 164 A N 1.058 123.858 122.820 -0.032 0.000 1.902 164 A HA -0.161 4.162 4.320 0.005 0.000 0.217 164 A C 2.466 180.035 177.584 -0.025 0.000 1.181 164 A CA 1.567 53.579 52.037 -0.041 0.000 0.623 164 A CB -0.842 18.116 19.000 -0.069 0.000 0.818 164 A HN 0.268 nan 8.150 nan 0.000 0.443 165 V N -0.661 119.242 119.914 -0.019 0.000 2.427 165 V HA -0.158 3.965 4.120 0.005 0.000 0.248 165 V C 2.171 178.264 176.094 -0.002 0.000 1.051 165 V CA 2.119 64.415 62.300 -0.008 0.000 1.048 165 V CB -0.570 31.250 31.823 -0.004 0.000 0.666 165 V HN 0.473 nan 8.190 nan 0.000 0.456 166 L N 0.723 121.949 121.223 0.006 0.000 2.056 166 L HA 0.030 4.373 4.340 0.005 0.000 0.207 166 L C 3.021 179.915 176.870 0.040 0.000 1.078 166 L CA 1.608 56.459 54.840 0.019 0.000 0.749 166 L CB -0.942 41.129 42.059 0.021 0.000 0.901 166 L HN 0.427 nan 8.230 nan 0.000 0.433 167 A N 0.141 122.990 122.820 0.049 0.000 1.902 167 A HA -0.180 4.143 4.320 0.005 0.000 0.217 167 A C 2.544 180.116 177.584 -0.020 0.000 1.181 167 A CA 1.739 53.791 52.037 0.025 0.000 0.623 167 A CB -0.761 18.210 19.000 -0.048 0.000 0.818 167 A HN 0.387 nan 8.150 nan 0.000 0.443 168 A N -0.360 122.445 122.820 -0.025 0.000 1.940 168 A HA -0.175 4.148 4.320 0.005 0.000 0.219 168 A C 2.226 179.796 177.584 -0.024 0.000 1.176 168 A CA 1.687 53.704 52.037 -0.033 0.000 0.631 168 A CB -0.415 18.570 19.000 -0.027 0.000 0.814 168 A HN 0.539 nan 8.150 nan 0.000 0.446 169 R N -0.503 119.991 120.500 -0.009 0.000 2.148 169 R HA -0.030 4.313 4.340 0.005 0.000 0.223 169 R C 1.981 178.277 176.300 -0.006 0.000 1.088 169 R CA 1.164 57.260 56.100 -0.007 0.000 0.985 169 R CB -0.142 30.157 30.300 -0.002 0.000 0.880 169 R HN 0.681 nan 8.270 nan 0.000 0.451 170 E N 0.494 120.696 120.200 0.003 0.000 2.106 170 E HA -0.153 4.200 4.350 0.005 0.000 0.192 170 E C 1.881 178.473 176.600 -0.015 0.000 0.984 170 E CA 0.904 57.308 56.400 0.007 0.000 0.806 170 E CB 0.019 29.743 29.700 0.040 0.000 0.750 170 E HN 0.306 nan 8.360 nan 0.000 0.458 171 L N 0.751 121.955 121.223 -0.032 0.000 2.056 171 L HA -0.167 4.176 4.340 0.005 0.000 0.207 171 L C 2.517 179.360 176.870 -0.046 0.000 1.078 171 L CA 0.926 55.736 54.840 -0.049 0.000 0.749 171 L CB -0.484 41.534 42.059 -0.069 0.000 0.901 171 L HN 0.174 nan 8.230 nan 0.000 0.433 172 I N 0.455 121.002 120.570 -0.039 0.000 2.264 172 I HA -0.306 3.867 4.170 0.005 0.000 0.248 172 I C 2.762 178.864 176.117 -0.024 0.000 1.111 172 I CA 1.245 62.525 61.300 -0.034 0.000 1.382 172 I CB -0.443 37.542 38.000 -0.024 0.000 1.060 172 I HN 0.225 nan 8.210 nan 0.000 0.418 173 A N 0.115 122.924 122.820 -0.018 0.000 2.070 173 A HA -0.187 4.136 4.320 0.005 0.000 0.220 173 A C 2.138 179.712 177.584 -0.016 0.000 1.159 173 A CA 1.196 53.225 52.037 -0.013 0.000 0.656 173 A CB -0.302 18.692 19.000 -0.009 0.000 0.800 173 A HN 0.489 nan 8.150 nan 0.000 0.453 174 Q N -1.636 118.151 119.800 -0.023 0.000 2.424 174 Q HA 0.200 4.543 4.340 0.005 0.000 0.204 174 Q C 1.346 177.332 176.000 -0.022 0.000 0.933 174 Q CA 1.043 56.831 55.803 -0.025 0.000 0.929 174 Q CB 0.496 29.211 28.738 -0.038 0.000 1.037 174 Q HN 0.737 nan 8.270 nan 0.000 0.511 175 G N 0.814 109.600 108.800 -0.023 0.000 4.373 175 G HA2 -0.082 3.881 3.960 0.005 0.000 0.195 175 G HA3 -0.082 3.881 3.960 0.005 0.000 0.195 175 G C -2.410 172.474 174.900 -0.025 0.000 1.377 175 G CA -0.469 44.621 45.100 -0.017 0.000 0.858 175 G HN 0.177 nan 8.290 nan 0.000 0.307 176 P HA 0.172 nan 4.420 nan 0.000 0.269 176 P C 0.120 177.387 177.300 -0.056 0.000 1.215 176 P CA 0.370 63.426 63.100 -0.074 0.000 0.780 176 P CB 0.928 32.554 31.700 -0.124 0.000 0.898 177 Q N 1.342 121.111 119.800 -0.053 0.000 2.352 177 Q HA 0.194 4.537 4.340 0.005 0.000 0.212 177 Q C 0.207 176.186 176.000 -0.034 0.000 0.888 177 Q CA 0.711 56.495 55.803 -0.030 0.000 0.934 177 Q CB 0.389 29.119 28.738 -0.012 0.000 1.093 177 Q HN 0.460 nan 8.270 nan 0.000 0.523 178 I N 1.578 122.107 120.570 -0.068 0.000 2.499 178 I HA 0.370 4.543 4.170 0.005 0.000 0.288 178 I C -1.154 174.889 176.117 -0.122 0.000 1.048 178 I CA -1.190 60.067 61.300 -0.071 0.000 1.062 178 I CB 2.554 40.514 38.000 -0.066 0.000 1.238 178 I HN -0.221 nan 8.210 nan 0.000 0.426 179 V N 6.570 126.432 119.914 -0.086 0.000 2.409 179 V HA 0.384 4.507 4.120 0.005 0.000 0.291 179 V C -0.530 175.521 176.094 -0.072 0.000 1.020 179 V CA -0.646 61.591 62.300 -0.106 0.000 0.848 179 V CB 2.078 33.854 31.823 -0.078 0.000 0.990 179 V HN 0.450 nan 8.190 nan 0.000 0.430 180 L N 7.005 128.171 121.223 -0.096 0.000 2.280 180 L HA 0.606 4.949 4.340 0.005 0.000 0.287 180 L C -0.323 176.532 176.870 -0.027 0.000 1.023 180 L CA 0.084 54.905 54.840 -0.031 0.000 0.819 180 L CB 1.604 43.671 42.059 0.012 0.000 1.212 180 L HN 0.430 nan 8.230 nan 0.000 0.420 181 V N 6.760 126.665 119.914 -0.015 0.000 2.356 181 V HA 0.115 4.238 4.120 0.005 0.000 0.258 181 V C 1.297 177.390 176.094 -0.002 0.000 1.065 181 V CA -0.156 62.129 62.300 -0.026 0.000 0.935 181 V CB 0.206 32.003 31.823 -0.043 0.000 1.061 181 V HN 0.936 nan 8.190 nan 0.000 0.484 182 K N 3.351 123.765 120.400 0.022 0.000 2.362 182 K HA -0.061 4.262 4.320 0.005 0.000 0.200 182 K C 0.721 177.387 176.600 0.109 0.000 1.046 182 K CA 1.150 57.485 56.287 0.080 0.000 0.952 182 K CB 0.225 32.783 32.500 0.097 0.000 0.753 182 K HN 0.766 nan 8.250 nan 0.000 0.466 183 H N -0.446 118.536 119.070 -0.146 0.000 3.235 183 H HA 0.149 4.708 4.556 0.006 0.000 0.324 183 H C 0.003 175.154 175.328 -0.294 0.000 1.059 183 H CA -0.576 55.256 56.048 -0.359 0.000 1.497 183 H CB 1.033 30.596 29.762 -0.331 0.000 1.986 183 H HN 0.024 nan 8.280 nan 0.000 0.444 184 L N 4.014 125.039 121.223 -0.330 0.000 2.156 184 L HA 0.009 4.352 4.340 0.005 0.000 0.208 184 L C 1.979 178.583 176.870 -0.444 0.000 1.095 184 L CA 1.256 55.908 54.840 -0.313 0.000 0.770 184 L CB -0.574 41.361 42.059 -0.206 0.000 0.914 184 L HN 0.889 nan 8.230 nan 0.000 0.439 185 A N 0.666 123.054 122.820 -0.720 0.000 5.324 185 A HA -0.465 3.858 4.320 0.005 0.000 0.337 185 A C 1.824 179.228 177.584 -0.300 0.000 1.730 185 A CA 2.289 53.947 52.037 -0.633 0.000 0.711 185 A CB -1.413 17.154 19.000 -0.721 0.000 1.434 185 A HN 0.419 nan 8.150 nan 0.000 0.400 186 R N -0.183 120.178 120.500 -0.232 0.000 2.117 186 R HA -0.047 4.295 4.340 0.005 0.000 0.243 186 R C 2.067 178.287 176.300 -0.132 0.000 1.143 186 R CA 2.248 58.264 56.100 -0.141 0.000 0.968 186 R CB -0.520 29.712 30.300 -0.113 0.000 0.863 186 R HN 1.123 nan 8.270 nan 0.000 0.444 187 A N -0.099 122.624 122.820 -0.161 0.000 2.278 187 A HA 0.233 4.556 4.320 0.005 0.000 0.212 187 A C 0.791 178.256 177.584 -0.198 0.000 1.213 187 A CA 0.398 52.344 52.037 -0.153 0.000 0.840 187 A CB -0.075 18.841 19.000 -0.140 0.000 0.866 187 A HN 0.466 nan 8.150 nan 0.000 0.489 188 G N -2.376 106.308 108.800 -0.193 0.000 2.543 188 G HA2 0.377 4.340 3.960 0.005 0.000 0.290 188 G HA3 0.377 4.340 3.960 0.005 0.000 0.290 188 G C 0.415 175.193 174.900 -0.203 0.000 1.310 188 G CA -0.400 44.567 45.100 -0.222 0.000 1.025 188 G HN 0.287 nan 8.290 nan 0.000 0.502 189 Y N -0.677 119.620 120.300 -0.005 0.000 2.242 189 Y HA 0.128 4.670 4.550 -0.012 0.000 0.291 189 Y C 1.894 177.785 175.900 -0.016 0.000 1.137 189 Y CA 1.292 59.372 58.100 -0.034 0.000 1.181 189 Y CB 0.363 38.786 38.460 -0.062 0.000 0.989 189 Y HN 0.355 nan 8.280 nan 0.000 0.527 190 S N -1.077 114.713 115.700 0.151 0.000 2.541 190 S HA 0.608 5.080 4.470 0.005 0.000 0.280 190 S C 0.433 175.058 174.600 0.041 0.000 1.112 190 S CA -0.432 57.819 58.200 0.086 0.000 0.925 190 S CB 1.526 64.783 63.200 0.094 0.000 1.067 190 S HN 0.215 nan 8.310 nan 0.000 0.479 191 R N 1.895 122.410 120.500 0.025 0.000 2.310 191 R HA 0.212 4.555 4.340 0.005 0.000 0.202 191 R C 0.966 177.287 176.300 0.036 0.000 0.933 191 R CA 1.263 57.371 56.100 0.012 0.000 1.054 191 R CB -1.159 29.142 30.300 0.002 0.000 0.985 191 R HN 0.818 nan 8.270 nan 0.000 0.489 192 D N -0.257 120.170 120.400 0.044 0.000 2.340 192 D HA 0.063 4.706 4.640 0.005 0.000 0.217 192 D C -0.033 176.303 176.300 0.060 0.000 1.081 192 D CA 0.087 54.117 54.000 0.051 0.000 0.842 192 D CB 0.251 41.076 40.800 0.042 0.000 0.934 192 D HN 0.258 nan 8.370 nan 0.000 0.511 193 R N -0.179 120.360 120.500 0.066 0.000 2.808 193 R HA 0.299 4.642 4.340 0.005 0.000 0.272 193 R C -1.326 175.036 176.300 0.103 0.000 0.995 193 R CA -0.886 55.257 56.100 0.072 0.000 0.917 193 R CB 0.707 31.042 30.300 0.058 0.000 1.217 193 R HN 0.051 nan 8.270 nan 0.000 0.471 194 F N 1.786 121.719 119.950 -0.028 0.000 2.371 194 F HA 0.283 4.815 4.527 0.007 0.000 0.363 194 F C 0.066 175.839 175.800 -0.044 0.000 1.122 194 F CA 0.064 58.061 58.000 -0.005 0.000 1.129 194 F CB 0.706 39.659 39.000 -0.078 0.000 1.173 194 F HN 0.390 nan 8.300 nan 0.000 0.489 198 L N 4.012 125.311 121.223 0.127 0.000 2.377 198 L HA 0.751 5.093 4.340 0.005 0.000 0.270 198 L C -1.216 175.757 176.870 0.171 0.000 0.991 198 L CA -0.273 54.642 54.840 0.125 0.000 0.851 198 L CB 1.703 43.830 42.059 0.115 0.000 1.218 198 L HN 0.233 nan 8.230 nan 0.000 0.420 199 V N 3.263 123.233 119.914 0.094 0.000 2.604 199 V HA 0.821 4.944 4.120 0.005 0.000 0.305 199 V C 0.257 176.382 176.094 0.052 0.000 1.043 199 V CA -0.202 62.147 62.300 0.080 0.000 0.888 199 V CB 1.933 33.778 31.823 0.037 0.000 0.995 199 V HN 0.838 nan 8.190 nan 0.000 0.429 200 T N 0.674 115.265 114.554 0.063 0.000 2.773 200 T HA 0.715 5.068 4.350 0.005 0.000 0.278 200 T C 1.041 175.758 174.700 0.027 0.000 1.011 200 T CA 0.011 62.136 62.100 0.042 0.000 1.014 200 T CB 1.909 70.813 68.868 0.060 0.000 1.293 200 T HN 0.741 nan 8.240 nan 0.000 0.554 201 A N -0.127 122.704 122.820 0.019 0.000 2.014 201 A HA 0.078 4.401 4.320 0.005 0.000 0.218 201 A C 1.604 179.195 177.584 0.013 0.000 1.163 201 A CA 1.354 53.397 52.037 0.011 0.000 0.652 201 A CB -0.743 18.262 19.000 0.008 0.000 0.808 201 A HN 0.804 nan 8.150 nan 0.000 0.449 202 D N -0.903 119.511 120.400 0.023 0.000 2.423 202 D HA 0.155 4.798 4.640 0.005 0.000 0.212 202 D C 0.288 176.595 176.300 0.012 0.000 1.060 202 D CA 0.371 54.382 54.000 0.018 0.000 0.872 202 D CB 0.408 41.226 40.800 0.030 0.000 1.012 202 D HN 0.586 nan 8.370 nan 0.000 0.503 203 E N -0.193 120.027 120.200 0.034 0.000 2.369 203 E HA 0.760 5.113 4.350 0.005 0.000 0.270 203 E C -1.193 175.410 176.600 0.005 0.000 0.909 203 E CA -1.042 55.363 56.400 0.008 0.000 0.775 203 E CB 2.934 32.726 29.700 0.152 0.000 1.270 203 E HN -0.065 nan 8.360 nan 0.000 0.445 204 A N 1.793 124.532 122.820 -0.134 0.000 2.429 204 A HA 0.534 4.857 4.320 0.005 0.000 0.289 204 A C -2.125 175.344 177.584 -0.191 0.000 1.043 204 A CA -0.624 51.379 52.037 -0.056 0.000 0.722 204 A CB 0.514 19.492 19.000 -0.037 0.000 1.243 204 A HN 0.572 nan 8.150 nan 0.000 0.415 205 W N 2.496 123.834 121.300 0.064 0.000 2.600 205 W HA 0.542 5.205 4.660 0.005 0.000 0.325 205 W C 0.212 176.798 176.519 0.111 0.000 1.034 205 W CA -0.111 57.284 57.345 0.085 0.000 1.226 205 W CB 1.355 30.851 29.460 0.060 0.000 1.379 205 W HN 0.775 nan 8.180 nan 0.000 0.466 206 H N 4.026 123.253 119.070 0.261 0.000 2.533 206 H HA 0.735 5.297 4.556 0.010 0.000 0.343 206 H C -1.276 174.168 175.328 0.194 0.000 1.160 206 H CA -0.634 55.527 56.048 0.188 0.000 1.218 206 H CB 1.976 31.850 29.762 0.187 0.000 1.566 206 H HN 0.619 nan 8.280 nan 0.000 0.522 207 I N 2.148 122.391 120.570 -0.545 0.000 2.827 207 I HA 0.238 4.411 4.170 0.005 0.000 0.298 207 I C -1.336 174.566 176.117 -0.358 0.000 1.235 207 I CA -0.293 60.863 61.300 -0.241 0.000 1.021 207 I CB 2.127 40.091 38.000 -0.060 0.000 1.259 207 I HN 0.532 nan 8.210 nan 0.000 0.427 208 S N 5.318 120.948 115.700 -0.117 0.000 2.546 208 S HA 0.873 5.346 4.470 0.005 0.000 0.274 208 S C -1.321 173.120 174.600 -0.264 0.000 1.121 208 S CA -0.652 57.493 58.200 -0.092 0.000 0.887 208 S CB 1.496 64.762 63.200 0.110 0.000 1.094 208 S HN 0.759 nan 8.310 nan 0.000 0.474 209 R N 1.869 122.136 120.500 -0.389 0.000 2.739 209 R HA 0.729 5.072 4.340 0.005 0.000 0.271 209 R C -3.278 172.738 176.300 -0.473 0.000 1.010 209 R CA -1.920 53.640 56.100 -0.901 0.000 0.897 209 R CB 0.303 29.672 30.300 -1.551 0.000 1.236 209 R HN 0.340 nan 8.270 nan 0.000 0.466 210 P HA 0.078 nan 4.420 nan 0.000 0.270 210 P C -0.528 176.758 177.300 -0.023 0.000 1.223 210 P CA -0.318 62.672 63.100 -0.184 0.000 0.785 210 P CB 0.512 32.145 31.700 -0.112 0.000 0.923 211 L N 0.891 122.157 121.223 0.072 0.000 2.399 211 L HA 0.395 4.738 4.340 0.005 0.000 0.266 211 L C -0.070 176.863 176.870 0.104 0.000 1.114 211 L CA -0.907 54.007 54.840 0.124 0.000 0.804 211 L CB 1.076 43.206 42.059 0.118 0.000 1.146 211 L HN 0.060 nan 8.230 nan 0.000 0.451 212 V N 0.989 120.950 119.914 0.078 0.000 2.407 212 V HA 0.133 4.256 4.120 0.005 0.000 0.291 212 V C -0.467 175.528 176.094 -0.164 0.000 1.018 212 V CA -0.715 61.538 62.300 -0.079 0.000 0.842 212 V CB 1.649 33.407 31.823 -0.109 0.000 0.996 212 V HN 0.681 nan 8.190 nan 0.000 0.426 213 D N 3.535 123.787 120.400 -0.247 0.000 2.371 213 D HA 0.262 4.905 4.640 0.005 0.000 0.256 213 D C -0.342 175.725 176.300 -0.389 0.000 1.193 213 D CA 0.345 54.235 54.000 -0.184 0.000 0.881 213 D CB 0.465 41.195 40.800 -0.117 0.000 1.143 213 D HN 0.422 nan 8.370 nan 0.000 0.473 214 F N 3.366 123.349 119.950 0.055 0.000 2.831 214 F HA 0.386 4.915 4.527 0.004 0.000 0.355 214 F C 1.174 177.081 175.800 0.179 0.000 1.341 214 F CA -0.118 57.940 58.000 0.097 0.000 1.201 214 F CB 0.702 39.782 39.000 0.134 0.000 1.058 214 F HN 0.683 nan 8.300 nan 0.000 0.514 218 Q N 4.127 123.952 119.800 0.043 0.000 2.313 218 Q HA 0.268 4.611 4.340 0.005 0.000 0.266 218 Q C -2.166 173.804 176.000 -0.050 0.000 0.989 218 Q CA -1.238 54.587 55.803 0.036 0.000 0.890 218 Q CB 0.798 29.554 28.738 0.031 0.000 1.200 218 Q HN 0.149 nan 8.270 nan 0.000 0.396 219 P HA -0.012 nan 4.420 nan 0.000 0.269 219 P C -1.302 175.892 177.300 -0.177 0.000 1.209 219 P CA -0.132 62.839 63.100 -0.215 0.000 0.776 219 P CB 0.746 32.292 31.700 -0.257 0.000 0.876 220 V N 1.918 121.699 119.914 -0.221 0.000 2.628 220 V HA 0.630 4.753 4.120 0.005 0.000 0.306 220 V C 1.071 177.060 176.094 -0.175 0.000 1.045 220 V CA 0.579 62.714 62.300 -0.275 0.000 0.905 220 V CB 0.975 32.400 31.823 -0.665 0.000 0.997 220 V HN 0.896 nan 8.190 nan 0.000 0.436 221 G N 3.229 111.959 108.800 -0.118 0.000 2.157 221 G HA2 -0.223 3.740 3.960 0.005 0.000 0.239 221 G HA3 -0.223 3.740 3.960 0.005 0.000 0.239 221 G C 0.553 175.421 174.900 -0.052 0.000 0.982 221 G CA 0.280 45.346 45.100 -0.057 0.000 0.650 221 G HN 0.651 nan 8.290 nan 0.000 0.527 222 V N 0.960 120.831 119.914 -0.071 0.000 2.358 222 V HA 0.027 4.150 4.120 0.005 0.000 0.246 222 V C 3.037 179.108 176.094 -0.038 0.000 1.047 222 V CA 3.065 65.314 62.300 -0.085 0.000 1.035 222 V CB -0.946 30.804 31.823 -0.122 0.000 0.658 222 V HN 0.685 nan 8.190 nan 0.000 0.452 223 G N -0.389 108.413 108.800 0.003 0.000 2.422 223 G HA2 -0.208 3.755 3.960 0.005 0.000 0.218 223 G HA3 -0.208 3.755 3.960 0.005 0.000 0.218 223 G C 1.214 176.131 174.900 0.028 0.000 1.140 223 G CA 0.860 45.984 45.100 0.041 0.000 0.775 223 G HN 0.507 nan 8.290 nan 0.000 0.545 224 D N 0.487 120.895 120.400 0.013 0.000 2.117 224 D HA -0.094 4.549 4.640 0.005 0.000 0.197 224 D C 2.783 179.064 176.300 -0.032 0.000 0.987 224 D CA 0.829 54.831 54.000 0.003 0.000 0.829 224 D CB -0.385 40.424 40.800 0.014 0.000 0.961 224 D HN 0.221 nan 8.370 nan 0.000 0.460 225 V N 1.246 121.137 119.914 -0.038 0.000 2.295 225 V HA -0.223 3.900 4.120 0.005 0.000 0.246 225 V C 2.574 178.626 176.094 -0.070 0.000 1.049 225 V CA 1.927 64.191 62.300 -0.059 0.000 1.024 225 V CB -0.944 30.840 31.823 -0.065 0.000 0.648 225 V HN 0.202 nan 8.190 nan 0.000 0.447 226 T N -0.150 114.377 114.554 -0.045 0.000 2.652 226 T HA -0.220 4.133 4.350 0.005 0.000 0.267 226 T C 2.165 176.855 174.700 -0.017 0.000 1.039 226 T CA 2.064 64.152 62.100 -0.020 0.000 1.153 226 T CB -0.333 68.552 68.868 0.029 0.000 0.863 226 T HN 0.466 nan 8.240 nan 0.000 0.428 227 S N 0.696 116.389 115.700 -0.012 0.000 2.356 227 S HA -0.039 4.434 4.470 0.005 0.000 0.223 227 S C 2.456 176.828 174.600 -0.381 0.000 1.032 227 S CA 1.215 59.376 58.200 -0.065 0.000 1.005 227 S CB -0.928 62.267 63.200 -0.009 0.000 0.867 227 S HN 0.649 nan 8.310 nan 0.000 0.449 228 G N 1.618 110.239 108.800 -0.299 0.000 2.440 228 G HA2 -0.145 3.818 3.960 0.005 0.000 0.218 228 G HA3 -0.145 3.818 3.960 0.005 0.000 0.218 228 G C 1.328 176.074 174.900 -0.257 0.000 1.154 228 G CA 0.668 45.580 45.100 -0.314 0.000 0.767 228 G HN 0.434 nan 8.290 nan 0.000 0.552 229 L N -0.478 120.631 121.223 -0.190 0.000 2.093 229 L HA 0.024 4.367 4.340 0.005 0.000 0.208 229 L C 2.698 179.473 176.870 -0.158 0.000 1.085 229 L CA 0.348 55.078 54.840 -0.183 0.000 0.755 229 L CB -0.458 41.495 42.059 -0.176 0.000 0.904 229 L HN 0.204 nan 8.230 nan 0.000 0.435 230 L N 0.010 121.169 121.223 -0.106 0.000 2.017 230 L HA -0.227 4.116 4.340 0.005 0.000 0.208 230 L C 2.391 179.252 176.870 -0.015 0.000 1.073 230 L CA 1.576 56.406 54.840 -0.018 0.000 0.745 230 L CB -0.450 41.675 42.059 0.110 0.000 0.894 230 L HN 0.128 nan 8.230 nan 0.000 0.432 231 L N -1.280 119.867 121.223 -0.127 0.000 2.012 231 L HA -0.166 4.177 4.340 0.005 0.000 0.210 231 L C 2.377 179.186 176.870 -0.103 0.000 1.073 231 L CA 1.907 56.678 54.840 -0.115 0.000 0.748 231 L CB -0.752 41.073 42.059 -0.390 0.000 0.891 231 L HN 0.111 nan 8.230 nan 0.000 0.431 232 V N 0.026 119.850 119.914 -0.149 0.000 2.287 232 V HA -0.303 3.819 4.120 0.005 0.000 0.248 232 V C 2.764 178.800 176.094 -0.096 0.000 1.053 232 V CA 1.922 64.144 62.300 -0.129 0.000 1.027 232 V CB -0.845 30.884 31.823 -0.156 0.000 0.646 232 V HN 0.429 nan 8.190 nan 0.000 0.447 233 K N -0.082 120.259 120.400 -0.099 0.000 2.057 233 K HA -0.086 4.237 4.320 0.005 0.000 0.207 233 K C 2.090 178.671 176.600 -0.033 0.000 1.049 233 K CA 1.415 57.661 56.287 -0.068 0.000 0.931 233 K CB -0.696 31.762 32.500 -0.069 0.000 0.714 233 K HN 0.406 nan 8.250 nan 0.000 0.440 234 L N 0.608 121.821 121.223 -0.018 0.000 2.056 234 L HA -0.134 4.209 4.340 0.005 0.000 0.207 234 L C 2.448 179.315 176.870 -0.005 0.000 1.078 234 L CA 0.872 55.712 54.840 0.001 0.000 0.749 234 L CB -0.470 41.610 42.059 0.035 0.000 0.901 234 L HN 0.076 nan 8.230 nan 0.000 0.433 235 L N -0.689 120.524 121.223 -0.017 0.000 2.093 235 L HA -0.202 4.141 4.340 0.005 0.000 0.208 235 L C 2.267 179.122 176.870 -0.025 0.000 1.085 235 L CA 1.113 55.939 54.840 -0.024 0.000 0.755 235 L CB -0.451 41.580 42.059 -0.046 0.000 0.904 235 L HN 0.355 nan 8.230 nan 0.000 0.435 236 Q N -0.075 119.707 119.800 -0.030 0.000 2.482 236 Q HA 0.039 4.382 4.340 0.005 0.000 0.209 236 Q C 1.324 177.317 176.000 -0.012 0.000 0.961 236 Q CA 0.580 56.369 55.803 -0.023 0.000 0.945 236 Q CB 0.242 28.963 28.738 -0.027 0.000 1.012 236 Q HN 0.628 nan 8.270 nan 0.000 0.515 237 G N 0.185 108.979 108.800 -0.009 0.000 2.159 237 G HA2 -0.268 3.695 3.960 0.005 0.000 0.227 237 G HA3 -0.268 3.695 3.960 0.005 0.000 0.227 237 G C 0.240 175.136 174.900 -0.006 0.000 0.986 237 G CA -0.165 44.932 45.100 -0.005 0.000 0.651 237 G HN 0.530 nan 8.290 nan 0.000 0.523 238 A N 0.753 123.567 122.820 -0.009 0.000 2.445 238 A HA 0.659 4.982 4.320 0.005 0.000 0.242 238 A C 1.227 178.793 177.584 -0.030 0.000 1.075 238 A CA 1.199 53.227 52.037 -0.015 0.000 0.777 238 A CB 0.093 19.088 19.000 -0.008 0.000 1.013 238 A HN 1.791 nan 8.150 nan 0.000 0.493 239 T N 0.384 114.908 114.554 -0.050 0.000 2.726 239 T HA 0.330 4.683 4.350 0.005 0.000 0.294 239 T C 1.302 175.922 174.700 -0.133 0.000 1.013 239 T CA -0.091 61.964 62.100 -0.075 0.000 0.996 239 T CB 0.146 68.957 68.868 -0.095 0.000 1.016 239 T HN 0.394 nan 8.240 nan 0.000 0.529 240 L N 1.025 122.144 121.223 -0.174 0.000 2.042 240 L HA -0.161 4.182 4.340 0.005 0.000 0.210 240 L C 3.264 179.864 176.870 -0.451 0.000 1.076 240 L CA 1.563 56.258 54.840 -0.241 0.000 0.749 240 L CB -0.742 41.211 42.059 -0.177 0.000 0.893 240 L HN 0.795 nan 8.230 nan 0.000 0.432 241 Q N 0.957 120.286 119.800 -0.785 0.000 2.083 241 Q HA -0.218 4.125 4.340 0.005 0.000 0.198 241 Q C 1.661 177.456 176.000 -0.342 0.000 0.969 241 Q CA 1.781 57.079 55.803 -0.842 0.000 0.838 241 Q CB -0.541 27.344 28.738 -1.421 0.000 0.900 241 Q HN 0.736 nan 8.270 nan 0.000 0.436 242 E N 0.967 121.039 120.200 -0.214 0.000 2.204 242 E HA -0.040 4.313 4.350 0.005 0.000 0.194 242 E C 1.964 178.559 176.600 -0.008 0.000 0.989 242 E CA 0.953 57.318 56.400 -0.060 0.000 0.824 242 E CB -0.203 29.481 29.700 -0.027 0.000 0.756 242 E HN 0.406 nan 8.360 nan 0.000 0.477 243 A N 1.850 124.639 122.820 -0.051 0.000 1.872 243 A HA -0.085 4.238 4.320 0.005 0.000 0.214 243 A C 2.215 179.799 177.584 0.000 0.000 1.187 243 A CA 0.976 53.004 52.037 -0.015 0.000 0.614 243 A CB -0.586 18.395 19.000 -0.031 0.000 0.826 243 A HN 0.248 nan 8.150 nan 0.000 0.442 244 L N 0.331 121.528 121.223 -0.043 0.000 1.989 244 L HA -0.193 4.150 4.340 0.005 0.000 0.211 244 L C 2.225 179.109 176.870 0.024 0.000 1.071 244 L CA 2.560 57.391 54.840 -0.015 0.000 0.749 244 L CB -0.847 41.184 42.059 -0.047 0.000 0.890 244 L HN 0.551 nan 8.230 nan 0.000 0.431 245 E N -1.592 118.619 120.200 0.018 0.000 2.051 245 E HA -0.297 4.056 4.350 0.005 0.000 0.192 245 E C 2.147 178.843 176.600 0.160 0.000 0.991 245 E CA 1.567 58.006 56.400 0.065 0.000 0.799 245 E CB -0.337 29.410 29.700 0.078 0.000 0.748 245 E HN 0.698 nan 8.360 nan 0.000 0.449 246 H N -0.076 119.025 119.070 0.050 0.000 2.353 246 H HA -0.108 4.451 4.556 0.004 0.000 0.300 246 H C 2.079 177.436 175.328 0.048 0.000 1.090 246 H CA 1.126 57.209 56.048 0.058 0.000 1.327 246 H CB 0.260 30.039 29.762 0.028 0.000 1.383 246 H HN -0.022 nan 8.280 nan 0.000 0.508 247 V N 0.239 120.233 119.914 0.133 0.000 2.295 247 V HA -0.277 3.846 4.120 0.005 0.000 0.246 247 V C 2.413 178.548 176.094 0.070 0.000 1.049 247 V CA 2.213 64.537 62.300 0.042 0.000 1.024 247 V CB -0.720 31.105 31.823 0.002 0.000 0.648 247 V HN 0.576 nan 8.190 nan 0.000 0.447 248 T N 0.474 115.078 114.554 0.085 0.000 2.684 248 T HA -0.188 4.165 4.350 0.005 0.000 0.267 248 T C 2.047 176.827 174.700 0.132 0.000 1.036 248 T CA 1.765 63.898 62.100 0.055 0.000 1.148 248 T CB -0.452 68.438 68.868 0.037 0.000 0.863 248 T HN 0.580 nan 8.240 nan 0.000 0.436 249 A N 1.373 124.357 122.820 0.273 0.000 1.898 249 A HA 0.261 4.583 4.320 0.005 0.000 0.216 249 A C 2.669 180.432 177.584 0.299 0.000 1.181 249 A CA 1.692 53.966 52.037 0.396 0.000 0.620 249 A CB -1.139 18.055 19.000 0.324 0.000 0.819 249 A HN 0.495 nan 8.150 nan 0.000 0.442 250 A N -0.460 122.503 122.820 0.238 0.000 1.883 250 A HA -0.054 4.269 4.320 0.005 0.000 0.217 250 A C 2.230 179.862 177.584 0.081 0.000 1.186 250 A CA 1.937 54.075 52.037 0.168 0.000 0.624 250 A CB -1.008 18.067 19.000 0.126 0.000 0.822 250 A HN 0.406 nan 8.150 nan 0.000 0.444 251 V N -1.491 118.446 119.914 0.038 0.000 2.407 251 V HA -0.256 3.867 4.120 0.005 0.000 0.248 251 V C 2.352 178.421 176.094 -0.040 0.000 1.055 251 V CA 2.039 64.310 62.300 -0.048 0.000 1.049 251 V CB -0.993 30.755 31.823 -0.125 0.000 0.662 251 V HN 0.702 nan 8.190 nan 0.000 0.455 252 Y N 1.357 121.590 120.300 -0.112 0.000 2.165 252 Y HA -0.204 4.350 4.550 0.007 0.000 0.286 252 Y C 2.582 178.447 175.900 -0.058 0.000 1.155 252 Y CA 1.746 59.774 58.100 -0.120 0.000 1.164 252 Y CB -0.167 38.256 38.460 -0.062 0.000 0.978 252 Y HN 0.271 nan 8.280 nan 0.000 0.513 253 E N 0.703 120.898 120.200 -0.009 0.000 2.077 253 E HA -0.155 4.198 4.350 0.005 0.000 0.193 253 E C 1.251 177.786 176.600 -0.108 0.000 0.989 253 E CA 1.009 57.370 56.400 -0.064 0.000 0.800 253 E CB -0.583 29.164 29.700 0.077 0.000 0.746 253 E HN 0.467 nan 8.360 nan 0.000 0.452 257 T N 1.662 116.156 114.554 -0.100 0.000 2.821 257 T HA -0.084 4.268 4.350 0.005 0.000 0.267 257 T C 1.714 176.405 174.700 -0.015 0.000 1.046 257 T CA 2.818 64.890 62.100 -0.047 0.000 1.139 257 T CB -0.455 68.391 68.868 -0.037 0.000 0.871 257 T HN 0.739 nan 8.240 nan 0.000 0.454 258 T N 1.537 116.101 114.554 0.016 0.000 2.708 258 T HA -0.105 4.248 4.350 0.005 0.000 0.266 258 T C 2.055 176.842 174.700 0.145 0.000 1.037 258 T CA 1.413 63.555 62.100 0.071 0.000 1.146 258 T CB -0.194 68.710 68.868 0.061 0.000 0.865 258 T HN 0.230 nan 8.240 nan 0.000 0.435 259 K N 1.804 122.302 120.400 0.163 0.000 2.057 259 K HA 0.186 4.508 4.320 0.005 0.000 0.206 259 K C 1.103 177.660 176.600 -0.071 0.000 1.050 259 K CA 0.792 57.054 56.287 -0.043 0.000 0.935 259 K CB -0.708 31.580 32.500 -0.353 0.000 0.715 259 K HN 0.351 nan 8.250 nan 0.000 0.439 263 E N -0.570 119.598 120.200 -0.053 0.000 2.299 263 E HA 0.328 4.681 4.350 0.005 0.000 0.265 263 E C -0.229 176.287 176.600 -0.140 0.000 0.911 263 E CA -0.531 55.862 56.400 -0.012 0.000 0.789 263 E CB 1.187 30.915 29.700 0.046 0.000 1.246 263 E HN 0.164 nan 8.360 nan 0.000 0.427 264 Y N -0.173 120.149 120.300 0.037 0.000 2.558 264 Y HA 0.088 4.640 4.550 0.004 0.000 0.273 264 Y C 0.806 176.625 175.900 -0.135 0.000 1.100 264 Y CA -0.075 57.945 58.100 -0.134 0.000 1.276 264 Y CB 0.735 39.146 38.460 -0.082 0.000 1.196 264 Y HN 0.241 nan 8.280 nan 0.000 0.527 265 E N 1.964 122.275 120.200 0.185 0.000 2.384 265 E HA 0.038 4.391 4.350 0.005 0.000 0.266 265 E C -0.248 176.387 176.600 0.058 0.000 1.012 265 E CA 0.031 56.534 56.400 0.171 0.000 0.901 265 E CB 0.814 30.640 29.700 0.211 0.000 0.967 265 E HN 0.270 nan 8.360 nan 0.000 0.435 266 L N 3.857 125.086 121.223 0.009 0.000 2.660 266 L HA -0.121 4.222 4.340 0.005 0.000 0.272 266 L C 1.015 177.781 176.870 -0.173 0.000 1.194 266 L CA 0.362 55.142 54.840 -0.099 0.000 0.945 266 L CB -0.029 41.959 42.059 -0.118 0.000 1.212 266 L HN 0.213 nan 8.230 nan 0.000 0.490 267 Q N 3.920 123.645 119.800 -0.125 0.000 3.181 267 Q HA 0.039 4.382 4.340 0.005 0.000 0.293 267 Q C 1.296 177.210 176.000 -0.144 0.000 1.406 267 Q CA -0.100 55.627 55.803 -0.126 0.000 1.026 267 Q CB 0.331 29.038 28.738 -0.053 0.000 1.630 267 Q HN 0.775 nan 8.270 nan 0.000 0.553 268 V N -2.213 117.546 119.914 -0.258 0.000 2.515 268 V HA -0.170 3.953 4.120 0.005 0.000 0.250 268 V C 1.808 177.906 176.094 0.008 0.000 1.058 268 V CA 1.116 63.349 62.300 -0.111 0.000 1.064 268 V CB -0.676 31.073 31.823 -0.124 0.000 0.675 268 V HN 0.253 nan 8.190 nan 0.000 0.461 269 V N 1.230 121.034 119.914 -0.184 0.000 2.255 269 V HA -0.084 4.038 4.120 0.005 0.000 0.243 269 V C 3.148 179.205 176.094 -0.062 0.000 1.038 269 V CA 2.159 64.308 62.300 -0.253 0.000 1.008 269 V CB -1.335 30.260 31.823 -0.380 0.000 0.645 269 V HN 0.609 nan 8.190 nan 0.000 0.449 270 A N 0.002 122.787 122.820 -0.058 0.000 1.978 270 A HA -0.091 4.232 4.320 0.005 0.000 0.220 270 A C 2.098 179.688 177.584 0.011 0.000 1.170 270 A CA 2.051 54.077 52.037 -0.019 0.000 0.636 270 A CB -0.586 18.401 19.000 -0.021 0.000 0.810 270 A HN 0.644 nan 8.150 nan 0.000 0.448 271 A N -0.105 122.726 122.820 0.018 0.000 2.337 271 A HA 0.216 4.539 4.320 0.005 0.000 0.227 271 A C 1.784 179.413 177.584 0.075 0.000 1.259 271 A CA 0.672 52.729 52.037 0.034 0.000 0.870 271 A CB -0.561 18.444 19.000 0.008 0.000 0.927 271 A HN 0.768 nan 8.150 nan 0.000 0.497 272 Q N 0.305 120.188 119.800 0.138 0.000 2.133 272 Q HA -0.289 4.054 4.340 0.005 0.000 0.208 272 Q C 0.669 176.723 176.000 0.090 0.000 0.991 272 Q CA 2.026 57.939 55.803 0.183 0.000 0.867 272 Q CB -0.609 28.356 28.738 0.378 0.000 0.911 272 Q HN 0.423 nan 8.270 nan 0.000 0.417 273 D N 0.767 121.212 120.400 0.076 0.000 2.178 273 D HA -0.102 4.541 4.640 0.005 0.000 0.201 273 D C 1.670 178.000 176.300 0.049 0.000 0.980 273 D CA 1.117 55.148 54.000 0.051 0.000 0.842 273 D CB -0.105 40.720 40.800 0.041 0.000 0.948 273 D HN 0.380 nan 8.370 nan 0.000 0.472 274 R N -0.246 120.288 120.500 0.057 0.000 2.310 274 R HA 0.217 4.560 4.340 0.005 0.000 0.202 274 R C 2.037 178.392 176.300 0.092 0.000 0.933 274 R CA -0.012 56.130 56.100 0.070 0.000 1.054 274 R CB 0.279 30.623 30.300 0.074 0.000 0.985 274 R HN 0.231 nan 8.270 nan 0.000 0.489 275 I N -0.027 120.590 120.570 0.078 0.000 2.339 275 I HA -0.121 4.052 4.170 0.005 0.000 0.245 275 I C 2.410 178.624 176.117 0.161 0.000 1.096 275 I CA 0.905 62.255 61.300 0.083 0.000 1.408 275 I CB -0.215 37.788 38.000 0.006 0.000 1.092 275 I HN 0.136 nan 8.210 nan 0.000 0.423 276 A N 0.685 123.563 122.820 0.097 0.000 1.873 276 A HA -0.094 4.229 4.320 0.005 0.000 0.215 276 A C 0.966 178.629 177.584 0.132 0.000 1.186 276 A CA 1.420 53.531 52.037 0.123 0.000 0.616 276 A CB -0.166 18.857 19.000 0.038 0.000 0.823 276 A HN 0.248 nan 8.150 nan 0.000 0.442 277 K N 0.050 120.485 120.400 0.059 0.000 2.687 277 K HA 0.410 4.733 4.320 0.005 0.000 0.197 277 K C -3.098 173.507 176.600 0.008 0.000 1.049 277 K CA -1.852 54.429 56.287 -0.011 0.000 1.030 277 K CB 1.467 33.956 32.500 -0.018 0.000 1.261 277 K HN 0.127 nan 8.250 nan 0.000 0.565 278 P HA 0.050 nan 4.420 nan 0.000 0.269 278 P C 0.109 177.439 177.300 0.050 0.000 1.215 278 P CA -0.152 62.999 63.100 0.086 0.000 0.780 278 P CB 0.942 32.725 31.700 0.139 0.000 0.898 279 E N -0.335 119.910 120.200 0.075 0.000 2.190 279 E HA -0.056 4.297 4.350 0.005 0.000 0.191 279 E C -0.007 176.503 176.600 -0.150 0.000 0.978 279 E CA 0.481 56.843 56.400 -0.063 0.000 0.839 279 E CB -0.069 29.553 29.700 -0.130 0.000 0.787 279 E HN 0.605 nan 8.360 nan 0.000 0.473 280 H N -1.215 117.866 119.070 0.018 0.000 2.562 280 H HA 0.239 4.798 4.556 0.005 0.000 0.352 280 H C -1.157 174.044 175.328 -0.212 0.000 1.125 280 H CA -0.046 55.933 56.048 -0.116 0.000 1.379 280 H CB 0.554 30.312 29.762 -0.006 0.000 1.464 280 H HN 0.004 nan 8.280 nan 0.000 0.563 281 Y N 2.325 122.314 120.300 -0.519 0.000 2.421 281 Y HA 0.395 4.949 4.550 0.007 0.000 0.339 281 Y C -2.051 173.408 175.900 -0.734 0.000 0.996 281 Y CA -1.568 56.264 58.100 -0.447 0.000 1.046 281 Y CB 0.761 39.084 38.460 -0.228 0.000 1.226 281 Y HN 0.515 nan 8.280 nan 0.000 0.445 282 F N 3.972 123.477 119.950 -0.742 0.000 2.496 282 F HA 0.392 4.922 4.527 0.005 0.000 0.341 282 F C 0.179 175.484 175.800 -0.825 0.000 1.134 282 F CA -0.822 56.838 58.000 -0.565 0.000 0.968 282 F CB 1.832 40.663 39.000 -0.281 0.000 1.205 282 F HN 0.427 nan 8.300 nan 0.000 0.436 283 S N 2.511 117.890 115.700 -0.534 0.000 2.565 283 S HA 0.753 5.226 4.470 0.005 0.000 0.276 283 S C 0.153 174.763 174.600 0.017 0.000 1.326 283 S CA -0.509 57.539 58.200 -0.253 0.000 1.045 283 S CB 0.652 63.902 63.200 0.085 0.000 0.918 283 S HN 0.784 nan 8.310 nan 0.000 0.505 284 A N 3.869 126.751 122.820 0.103 0.000 2.351 284 A HA 0.579 4.902 4.320 0.005 0.000 0.257 284 A C 0.245 178.088 177.584 0.432 0.000 1.087 284 A CA -0.403 51.786 52.037 0.253 0.000 0.798 284 A CB 0.184 19.326 19.000 0.236 0.000 1.033 284 A HN 0.818 nan 8.150 nan 0.000 0.488 285 T N 2.138 116.955 114.554 0.438 0.000 2.792 285 T HA 0.339 4.692 4.350 0.005 0.000 0.280 285 T C -0.129 174.642 174.700 0.118 0.000 0.990 285 T CA -0.532 61.741 62.100 0.288 0.000 0.960 285 T CB 0.973 69.964 68.868 0.204 0.000 0.939 285 T HN 0.636 nan 8.240 nan 0.000 0.439 286 K N 4.008 124.245 120.400 -0.272 0.000 2.322 286 K HA 0.410 4.733 4.320 0.005 0.000 0.283 286 K C -0.728 175.648 176.600 -0.373 0.000 1.042 286 K CA -0.321 55.479 56.287 -0.811 0.000 0.958 286 K CB 0.377 32.238 32.500 -1.065 0.000 0.984 286 K HN 0.522 nan 8.250 nan 0.000 0.473 287 L N 2.948 123.978 121.223 -0.322 0.000 2.322 287 L HA 0.563 4.906 4.340 0.005 0.000 0.269 287 L C -0.262 176.516 176.870 -0.154 0.000 1.012 287 L CA -0.658 54.087 54.840 -0.159 0.000 0.815 287 L CB 1.889 43.911 42.059 -0.062 0.000 1.295 287 L HN 0.806 nan 8.230 nan 0.000 0.438 288 E N 0.000 120.141 120.200 -0.098 0.000 2.725 288 E HA 0.000 4.353 4.350 0.005 0.000 0.291 288 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 288 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 288 E HN 0.000 nan 8.360 nan 0.000 0.440