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 3tgi_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.126 176.117 0.015 0.000 1.063 16 I CA 0.000 61.305 61.300 0.008 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.059 0.000 1.214 17 V N 4.159 124.098 119.914 0.041 0.000 2.427 17 V HA 0.699 4.819 4.120 0.000 0.000 0.286 17 V C 1.200 177.318 176.094 0.040 0.000 1.034 17 V CA 0.564 62.889 62.300 0.041 0.000 0.893 17 V CB 1.362 33.217 31.823 0.054 0.000 0.982 17 V HN 1.130 nan 8.190 nan 0.000 0.452 18 G N 3.440 112.256 108.800 0.027 0.000 2.153 18 G HA2 -0.158 3.802 3.960 0.000 0.000 0.252 18 G HA3 -0.158 3.802 3.960 0.000 0.000 0.252 18 G C 0.494 175.417 174.900 0.040 0.000 0.994 18 G CA 0.294 45.408 45.100 0.023 0.000 0.698 18 G HN 1.295 nan 8.290 nan 0.000 0.521 19 G N -0.702 108.111 108.800 0.021 0.000 2.641 19 G HA2 0.860 4.820 3.960 0.000 0.000 0.239 19 G HA3 0.860 4.820 3.960 0.000 0.000 0.239 19 G C -0.337 174.603 174.900 0.066 0.000 1.402 19 G CA -0.380 44.715 45.100 -0.008 0.000 1.046 19 G HN 1.327 nan 8.290 nan 0.000 0.565 20 Y N -3.273 117.020 120.300 -0.013 0.000 2.588 20 Y HA 0.654 5.204 4.550 0.000 0.000 0.343 20 Y C -0.190 175.696 175.900 -0.024 0.000 1.065 20 Y CA -1.397 56.695 58.100 -0.014 0.000 1.038 20 Y CB 0.548 39.003 38.460 -0.008 0.000 1.297 20 Y HN 0.427 nan 8.280 nan 0.000 0.467 21 T N 2.480 117.116 114.554 0.138 0.000 2.853 21 T HA 0.190 4.540 4.350 0.000 0.000 0.298 21 T C 0.016 174.805 174.700 0.149 0.000 0.978 21 T CA -0.212 61.927 62.100 0.064 0.000 1.152 21 T CB -0.407 68.517 68.868 0.094 0.000 0.914 21 T HN 0.767 nan 8.240 nan 0.000 0.539 22 c N 3.712 122.332 118.600 0.032 0.000 2.689 22 c HA 0.169 4.739 4.570 0.000 0.000 0.409 22 c C 1.245 175.420 174.090 0.141 0.000 1.293 22 c CA -0.756 55.618 56.329 0.075 0.000 2.136 22 c CB -0.393 42.089 42.510 -0.047 0.000 2.719 22 c HN 0.763 nan 8.230 nan 0.000 0.644 23 Q N 1.212 121.060 119.800 0.081 0.000 2.337 23 Q HA 0.036 4.376 4.340 0.000 0.000 0.270 23 Q C 0.289 176.203 176.000 -0.144 0.000 1.002 23 Q CA 0.190 55.990 55.803 -0.006 0.000 0.888 23 Q CB 0.440 29.177 28.738 -0.002 0.000 1.222 23 Q HN 0.685 nan 8.270 nan 0.000 0.400 24 E N 3.086 123.071 120.200 -0.358 0.000 2.820 24 E HA -0.249 4.101 4.350 0.000 0.000 0.251 24 E C -0.493 175.930 176.600 -0.296 0.000 0.944 24 E CA 0.702 56.696 56.400 -0.678 0.000 0.955 24 E CB -0.088 29.301 29.700 -0.518 0.000 0.904 24 E HN 0.752 nan 8.360 nan 0.000 0.513 25 N N 1.767 120.342 118.700 -0.209 0.000 2.721 25 N HA -0.256 4.484 4.740 0.000 0.000 0.249 25 N C 0.405 175.865 175.510 -0.084 0.000 1.072 25 N CA 0.598 53.596 53.050 -0.086 0.000 0.710 25 N CB -0.886 37.567 38.487 -0.057 0.000 0.993 25 N HN 0.446 nan 8.380 nan 0.000 0.547 26 S N -2.049 113.595 115.700 -0.093 0.000 2.548 26 S HA 0.207 4.677 4.470 0.000 0.000 0.215 26 S C 0.502 175.033 174.600 -0.115 0.000 0.976 26 S CA 0.029 58.188 58.200 -0.068 0.000 0.908 26 S CB 0.734 63.914 63.200 -0.033 0.000 0.781 26 S HN 0.127 nan 8.310 nan 0.000 0.519 27 V N 3.190 122.972 119.914 -0.221 0.000 2.361 27 V HA 0.352 4.472 4.120 0.000 0.000 0.252 27 V C -1.861 173.903 176.094 -0.549 0.000 0.986 27 V CA -1.453 60.533 62.300 -0.523 0.000 1.033 27 V CB 0.888 32.409 31.823 -0.504 0.000 1.282 27 V HN 0.192 nan 8.190 nan 0.000 0.514 28 P HA -0.150 nan 4.420 nan 0.000 0.225 28 P C 1.071 178.318 177.300 -0.088 0.000 1.148 28 P CA 1.280 64.296 63.100 -0.140 0.000 0.779 28 P CB 0.045 31.735 31.700 -0.016 0.000 0.780 29 Y N -1.184 119.139 120.300 0.038 0.000 2.511 29 Y HA 0.346 4.896 4.550 0.000 0.000 0.279 29 Y C 1.217 177.147 175.900 0.051 0.000 1.157 29 Y CA -1.086 57.039 58.100 0.042 0.000 1.300 29 Y CB -1.396 37.083 38.460 0.031 0.000 1.052 29 Y HN -0.122 nan 8.280 nan 0.000 0.529 30 Q N 2.645 122.342 119.800 -0.171 0.000 2.332 30 Q HA 0.444 4.784 4.340 0.000 0.000 0.263 30 Q C -0.459 175.619 176.000 0.129 0.000 0.979 30 Q CA -0.378 55.424 55.803 -0.002 0.000 0.885 30 Q CB 1.304 29.943 28.738 -0.165 0.000 1.218 30 Q HN 0.339 nan 8.270 nan 0.000 0.405 31 V N 0.510 120.533 119.914 0.182 0.000 3.102 31 V HA 0.857 4.977 4.120 0.000 0.000 0.312 31 V C -0.839 175.376 176.094 0.201 0.000 1.135 31 V CA -0.646 61.748 62.300 0.156 0.000 1.022 31 V CB 1.998 33.860 31.823 0.065 0.000 1.056 31 V HN 0.755 nan 8.190 nan 0.000 0.436 32 S N 2.215 117.937 115.700 0.037 0.000 2.473 32 S HA 0.761 5.231 4.470 0.000 0.000 0.307 32 S C -1.081 173.402 174.600 -0.194 0.000 1.094 32 S CA -0.564 57.617 58.200 -0.031 0.000 1.070 32 S CB 1.121 64.141 63.200 -0.300 0.000 1.019 32 S HN 0.769 nan 8.310 nan 0.000 0.480 33 L N 5.375 126.379 121.223 -0.365 0.000 2.264 33 L HA 0.574 4.914 4.340 0.000 0.000 0.289 33 L C 0.531 177.052 176.870 -0.581 0.000 1.044 33 L CA 0.074 54.589 54.840 -0.543 0.000 0.807 33 L CB 1.016 42.541 42.059 -0.890 0.000 1.192 33 L HN 0.756 nan 8.230 nan 0.000 0.425 38 G N 0.778 109.498 108.800 -0.133 0.000 3.211 38 G HA2 0.047 4.007 3.960 0.000 0.000 0.202 38 G HA3 0.047 4.007 3.960 0.000 0.000 0.202 38 G C -0.485 174.478 174.900 0.104 0.000 1.035 38 G CA 0.339 45.431 45.100 -0.012 0.000 0.846 38 G HN 1.166 nan 8.290 nan 0.000 0.464 39 Y N -0.629 119.703 120.300 0.052 0.000 2.638 39 Y HA 0.793 5.343 4.550 -0.000 0.000 0.335 39 Y C -0.386 175.587 175.900 0.122 0.000 1.155 39 Y CA -1.598 56.541 58.100 0.066 0.000 1.046 39 Y CB 0.329 38.826 38.460 0.062 0.000 1.303 39 Y HN 0.334 nan 8.280 nan 0.000 0.460 40 H N 2.321 121.485 119.070 0.158 0.000 2.929 40 H HA 0.229 4.785 4.556 0.000 0.000 0.317 40 H C -0.156 175.303 175.328 0.218 0.000 1.031 40 H CA 0.407 56.467 56.048 0.020 0.000 1.466 40 H CB 0.450 30.150 29.762 -0.103 0.000 1.482 40 H HN 0.687 nan 8.280 nan 0.000 0.561 41 F N 1.253 120.858 119.950 -0.575 0.000 2.834 41 F HA 0.437 4.964 4.527 0.000 0.000 0.332 41 F C -0.498 175.076 175.800 -0.377 0.000 1.056 41 F CA -0.708 57.100 58.000 -0.320 0.000 1.178 41 F CB 0.003 38.860 39.000 -0.239 0.000 1.037 41 F HN 0.468 nan 8.300 nan 0.000 0.580 42 c N 0.391 118.275 118.600 -1.194 0.000 3.321 42 c HA 0.790 5.360 4.570 0.000 0.000 0.329 42 c C 0.566 174.389 174.090 -0.445 0.000 1.394 42 c CA -0.470 55.457 56.329 -0.670 0.000 1.291 42 c CB 1.212 43.334 42.510 -0.647 0.000 1.606 42 c HN 0.693 nan 8.230 nan 0.000 0.463 43 G N -0.310 108.427 108.800 -0.105 0.000 2.705 43 G HA2 0.864 4.824 3.960 0.000 0.000 0.299 43 G HA3 0.864 4.824 3.960 0.000 0.000 0.299 43 G C -0.387 174.510 174.900 -0.006 0.000 1.315 43 G CA 0.108 45.251 45.100 0.072 0.000 1.045 43 G HN 1.472 nan 8.290 nan 0.000 0.517 44 G N -1.879 106.959 108.800 0.064 0.000 2.495 44 G HA2 0.532 4.492 3.960 0.000 0.000 0.294 44 G HA3 0.532 4.492 3.960 0.000 0.000 0.294 44 G C -1.447 173.522 174.900 0.114 0.000 1.397 44 G CA -0.261 44.871 45.100 0.053 0.000 0.790 44 G HN 0.942 nan 8.290 nan 0.000 0.486 45 S N -0.726 115.045 115.700 0.117 0.000 2.557 45 S HA 0.525 4.995 4.470 0.000 0.000 0.291 45 S C -0.946 173.738 174.600 0.141 0.000 1.116 45 S CA -0.498 57.803 58.200 0.168 0.000 0.992 45 S CB 1.766 65.048 63.200 0.136 0.000 1.028 45 S HN 0.789 nan 8.310 nan 0.000 0.484 46 L N 4.924 126.248 121.223 0.169 0.000 2.315 46 L HA 0.450 4.790 4.340 0.000 0.000 0.283 46 L C 0.681 177.623 176.870 0.120 0.000 1.089 46 L CA 0.135 55.059 54.840 0.140 0.000 0.833 46 L CB 0.068 42.209 42.059 0.137 0.000 1.170 46 L HN 0.824 nan 8.230 nan 0.000 0.442 47 I N 1.254 121.889 120.570 0.109 0.000 3.645 47 I HA 0.389 4.559 4.170 0.000 0.000 0.300 47 I C -0.096 176.065 176.117 0.074 0.000 1.260 47 I CA -0.128 61.214 61.300 0.068 0.000 1.365 47 I CB -0.091 37.935 38.000 0.044 0.000 1.077 47 I HN 0.701 nan 8.210 nan 0.000 0.439 48 N N -0.006 118.765 118.700 0.118 0.000 3.127 48 N HA 0.017 4.757 4.740 0.000 0.000 0.239 48 N C 0.064 175.654 175.510 0.133 0.000 1.407 48 N CA -0.115 53.004 53.050 0.116 0.000 0.891 48 N CB 0.458 39.014 38.487 0.116 0.000 1.447 48 N HN 0.019 nan 8.380 nan 0.000 0.507 49 D N -0.555 119.907 120.400 0.104 0.000 2.362 49 D HA -0.238 4.402 4.640 0.000 0.000 0.215 49 D C 0.209 176.549 176.300 0.066 0.000 0.978 49 D CA 1.535 55.582 54.000 0.079 0.000 0.921 49 D CB 0.073 40.910 40.800 0.060 0.000 0.895 49 D HN 0.703 nan 8.370 nan 0.000 0.494 50 Q N -1.973 117.892 119.800 0.107 0.000 2.113 50 Q HA 0.158 4.498 4.340 0.000 0.000 0.225 50 Q C -0.749 175.156 176.000 -0.159 0.000 0.786 50 Q CA -0.270 55.518 55.803 -0.025 0.000 0.989 50 Q CB 0.976 29.687 28.738 -0.046 0.000 1.174 50 Q HN 0.205 nan 8.270 nan 0.000 0.470 51 W N 0.264 121.561 121.300 -0.004 0.000 2.915 51 W HA 0.556 5.216 4.660 -0.000 0.000 0.337 51 W C -0.723 175.796 176.519 0.001 0.000 1.102 51 W CA -0.574 56.765 57.345 -0.010 0.000 1.224 51 W CB 1.490 30.933 29.460 -0.027 0.000 1.416 51 W HN -0.357 nan 8.180 nan 0.000 0.503 52 V N 3.346 123.410 119.914 0.251 0.000 2.680 52 V HA 0.592 4.712 4.120 0.000 0.000 0.309 52 V C -0.924 175.271 176.094 0.168 0.000 1.052 52 V CA -1.164 61.231 62.300 0.158 0.000 0.908 52 V CB 1.990 33.861 31.823 0.079 0.000 1.001 52 V HN 0.328 nan 8.190 nan 0.000 0.431 53 V N 3.968 123.957 119.914 0.124 0.000 2.581 53 V HA 0.900 5.020 4.120 0.000 0.000 0.303 53 V C -0.092 176.042 176.094 0.066 0.000 1.041 53 V CA 0.481 62.845 62.300 0.108 0.000 0.907 53 V CB 2.003 33.883 31.823 0.095 0.000 0.994 53 V HN 1.044 nan 8.190 nan 0.000 0.442 54 S N 4.066 119.790 115.700 0.041 0.000 2.880 54 S HA 0.872 5.342 4.470 0.000 0.000 0.308 54 S C -0.618 173.944 174.600 -0.063 0.000 1.195 54 S CA -0.013 58.178 58.200 -0.015 0.000 0.866 54 S CB 1.508 64.681 63.200 -0.045 0.000 1.254 54 S HN 1.565 nan 8.310 nan 0.000 0.571 55 A N 0.582 123.315 122.820 -0.144 0.000 2.306 55 A HA 0.761 5.081 4.320 0.000 0.000 0.314 55 A C 1.125 178.519 177.584 -0.316 0.000 1.164 55 A CA 0.150 52.044 52.037 -0.237 0.000 0.822 55 A CB 0.530 19.321 19.000 -0.349 0.000 1.130 55 A HN 1.345 nan 8.150 nan 0.000 0.496 56 A N 1.160 123.723 122.820 -0.429 0.000 1.972 56 A HA -0.152 4.168 4.320 0.000 0.000 0.219 56 A C 1.692 179.005 177.584 -0.452 0.000 1.169 56 A CA 1.727 53.400 52.037 -0.607 0.000 0.635 56 A CB -0.969 17.217 19.000 -1.356 0.000 0.810 56 A HN 1.074 nan 8.150 nan 0.000 0.446 57 H N -2.395 116.495 119.070 -0.300 0.000 2.563 57 H HA 0.032 4.588 4.556 0.000 0.000 0.272 57 H C 1.080 176.479 175.328 0.119 0.000 1.005 57 H CA 1.043 57.122 56.048 0.051 0.000 1.171 57 H CB -0.588 29.288 29.762 0.191 0.000 1.351 57 H HN 0.391 nan 8.280 nan 0.000 0.602 58 c N 1.082 119.589 118.600 -0.155 0.000 2.697 58 c HA 0.085 4.655 4.570 0.000 0.000 0.267 58 c C 0.775 174.977 174.090 0.186 0.000 1.278 58 c CA -0.724 55.634 56.329 0.049 0.000 1.708 58 c CB -2.164 40.293 42.510 -0.088 0.000 1.860 58 c HN 0.585 nan 8.230 nan 0.000 0.589 59 Y N 2.843 123.160 120.300 0.028 0.000 2.811 59 Y HA 0.259 4.809 4.550 0.000 0.000 0.334 59 Y C 0.229 176.136 175.900 0.012 0.000 1.247 59 Y CA 1.026 59.145 58.100 0.031 0.000 1.526 59 Y CB 0.129 38.600 38.460 0.019 0.000 1.284 59 Y HN 0.193 nan 8.280 nan 0.000 0.586 60 K N 2.253 121.984 120.400 -1.114 0.000 2.546 60 K HA 0.239 4.559 4.320 0.000 0.000 0.264 60 K C 0.408 176.394 176.600 -1.022 0.000 0.937 60 K CA -0.010 55.723 56.287 -0.924 0.000 0.833 60 K CB 1.752 33.926 32.500 -0.543 0.000 1.378 60 K HN 0.579 nan 8.250 nan 0.000 0.432 61 S N 2.028 117.352 115.700 -0.626 0.000 2.383 61 S HA -0.018 4.452 4.470 0.000 0.000 0.227 61 S C 0.543 175.028 174.600 -0.191 0.000 1.026 61 S CA 0.665 58.696 58.200 -0.281 0.000 0.981 61 S CB -0.027 63.127 63.200 -0.076 0.000 0.818 61 S HN 0.496 nan 8.310 nan 0.000 0.472 62 R N 0.359 120.741 120.500 -0.196 0.000 2.393 62 R HA 0.707 5.047 4.340 0.000 0.000 0.315 62 R C -1.407 174.817 176.300 -0.126 0.000 0.952 62 R CA -0.321 55.701 56.100 -0.129 0.000 0.842 62 R CB 1.395 31.635 30.300 -0.101 0.000 1.163 62 R HN 0.332 nan 8.270 nan 0.000 0.450 63 I N 2.365 122.887 120.570 -0.080 0.000 2.569 63 I HA 0.243 4.413 4.170 0.000 0.000 0.290 63 I C -0.327 175.765 176.117 -0.042 0.000 1.088 63 I CA -0.702 60.580 61.300 -0.030 0.000 1.047 63 I CB 2.348 40.347 38.000 -0.001 0.000 1.237 63 I HN 0.530 nan 8.210 nan 0.000 0.421 67 R N 3.853 124.191 120.500 -0.271 0.000 2.310 67 R HA 0.812 5.152 4.340 0.000 0.000 0.324 67 R C -1.341 174.860 176.300 -0.165 0.000 0.955 67 R CA -0.607 55.263 56.100 -0.382 0.000 0.830 67 R CB 1.749 31.644 30.300 -0.675 0.000 1.154 67 R HN 0.525 nan 8.270 nan 0.000 0.458 68 L N 0.316 121.509 121.223 -0.050 0.000 2.313 68 L HA 0.593 4.933 4.340 0.000 0.000 0.268 68 L C 1.301 178.216 176.870 0.074 0.000 1.010 68 L CA -0.235 54.625 54.840 0.033 0.000 0.814 68 L CB 1.584 43.673 42.059 0.050 0.000 1.304 68 L HN 0.821 nan 8.230 nan 0.000 0.441 69 G N -0.600 108.254 108.800 0.090 0.000 2.153 69 G HA2 -0.199 3.761 3.960 0.000 0.000 0.252 69 G HA3 -0.199 3.761 3.960 0.000 0.000 0.252 69 G C 0.174 175.155 174.900 0.135 0.000 0.994 69 G CA -0.206 44.954 45.100 0.100 0.000 0.698 69 G HN 0.490 nan 8.290 nan 0.000 0.521 70 E N -1.082 119.218 120.200 0.166 0.000 2.343 70 E HA 0.525 4.875 4.350 0.000 0.000 0.269 70 E C 0.778 177.629 176.600 0.419 0.000 1.047 70 E CA -0.202 56.326 56.400 0.214 0.000 0.874 70 E CB 1.540 31.264 29.700 0.039 0.000 1.033 70 E HN 0.495 nan 8.360 nan 0.000 0.409 71 H N 1.014 120.250 119.070 0.278 0.000 1.837 71 H HA 0.108 4.664 4.556 0.000 0.000 0.168 71 H C -0.199 175.342 175.328 0.356 0.000 0.966 71 H CA 0.051 56.270 56.048 0.285 0.000 1.037 71 H CB 0.452 30.294 29.762 0.132 0.000 1.008 71 H HN 0.308 nan 8.280 nan 0.000 0.340 72 N N 1.429 120.213 118.700 0.139 0.000 2.462 72 N HA 0.064 4.804 4.740 0.000 0.000 0.242 72 N C 0.493 175.988 175.510 -0.024 0.000 1.010 72 N CA -0.040 53.034 53.050 0.040 0.000 0.939 72 N CB 0.583 39.103 38.487 0.054 0.000 1.127 72 N HN 0.428 nan 8.380 nan 0.000 0.509 73 I N 3.270 123.732 120.570 -0.180 0.000 2.756 73 I HA -0.063 4.107 4.170 0.000 0.000 0.262 73 I C 1.012 177.001 176.117 -0.213 0.000 1.225 73 I CA 0.785 61.831 61.300 -0.424 0.000 1.472 73 I CB 0.012 37.441 38.000 -0.952 0.000 1.094 73 I HN 0.486 nan 8.210 nan 0.000 0.454 74 N N -0.779 117.859 118.700 -0.104 0.000 2.205 74 N HA 0.198 4.938 4.740 0.000 0.000 0.201 74 N C -0.625 174.883 175.510 -0.003 0.000 1.128 74 N CA 0.218 53.241 53.050 -0.044 0.000 0.867 74 N CB 1.332 39.801 38.487 -0.030 0.000 0.996 74 N HN 0.027 nan 8.380 nan 0.000 0.503 75 V N 1.629 121.548 119.914 0.009 0.000 2.709 75 V HA 0.283 4.403 4.120 0.000 0.000 0.308 75 V C -0.511 175.613 176.094 0.050 0.000 1.062 75 V CA -1.034 61.284 62.300 0.031 0.000 0.901 75 V CB 2.842 34.687 31.823 0.035 0.000 1.003 75 V HN -0.046 nan 8.190 nan 0.000 0.425 76 L N 3.990 125.243 121.223 0.048 0.000 2.385 76 L HA 0.356 4.696 4.340 0.000 0.000 0.281 76 L C 0.972 177.869 176.870 0.045 0.000 1.106 76 L CA 0.905 55.776 54.840 0.052 0.000 0.856 76 L CB 0.457 42.524 42.059 0.014 0.000 1.186 76 L HN 0.760 nan 8.230 nan 0.000 0.453 77 E N 3.297 123.535 120.200 0.064 0.000 2.307 77 E HA 0.268 4.618 4.350 0.000 0.000 0.195 77 E C 1.320 177.947 176.600 0.044 0.000 0.975 77 E CA 0.624 57.061 56.400 0.060 0.000 0.878 77 E CB 0.251 30.003 29.700 0.088 0.000 0.845 77 E HN 1.004 nan 8.360 nan 0.000 0.488 78 G N 0.841 109.665 108.800 0.040 0.000 2.231 78 G HA2 -0.203 3.757 3.960 0.000 0.000 0.206 78 G HA3 -0.203 3.757 3.960 0.000 0.000 0.206 78 G C 0.795 175.714 174.900 0.032 0.000 0.996 78 G CA 0.138 45.251 45.100 0.021 0.000 0.645 78 G HN 0.137 nan 8.290 nan 0.000 0.498 79 N N 0.960 119.694 118.700 0.056 0.000 2.254 79 N HA 0.154 4.894 4.740 0.000 0.000 0.190 79 N C 0.359 175.922 175.510 0.088 0.000 1.107 79 N CA 0.429 53.516 53.050 0.060 0.000 0.869 79 N CB 0.475 38.998 38.487 0.059 0.000 0.983 79 N HN 0.610 nan 8.380 nan 0.000 0.487 80 E N 1.057 121.333 120.200 0.126 0.000 2.390 80 E HA 0.158 4.508 4.350 0.000 0.000 0.261 80 E C -0.131 176.606 176.600 0.229 0.000 1.076 80 E CA 0.357 56.887 56.400 0.217 0.000 0.905 80 E CB 0.777 30.721 29.700 0.408 0.000 0.984 80 E HN 0.052 nan 8.360 nan 0.000 0.427 81 Q N 1.417 121.389 119.800 0.286 0.000 2.304 81 Q HA 0.387 4.727 4.340 0.000 0.000 0.270 81 Q C -1.330 174.926 176.000 0.427 0.000 1.035 81 Q CA -0.679 55.281 55.803 0.262 0.000 0.781 81 Q CB 1.299 30.114 28.738 0.129 0.000 1.261 81 Q HN 0.371 nan 8.270 nan 0.000 0.444 82 F N 1.805 121.743 119.950 -0.020 0.000 2.426 82 F HA 0.530 5.057 4.527 0.000 0.000 0.348 82 F C -0.170 175.613 175.800 -0.029 0.000 1.124 82 F CA -1.040 56.943 58.000 -0.028 0.000 1.008 82 F CB 1.463 40.446 39.000 -0.029 0.000 1.139 82 F HN 0.140 nan 8.300 nan 0.000 0.452 83 V N 3.193 123.166 119.914 0.098 0.000 2.760 83 V HA 0.390 4.510 4.120 0.000 0.000 0.309 83 V C -0.488 175.602 176.094 -0.006 0.000 1.077 83 V CA -1.123 61.199 62.300 0.038 0.000 0.910 83 V CB 2.184 34.012 31.823 0.008 0.000 1.008 83 V HN 0.542 nan 8.190 nan 0.000 0.424 84 N N 2.124 120.817 118.700 -0.011 0.000 2.524 84 N HA 0.639 5.379 4.740 0.000 0.000 0.283 84 N C 0.069 175.543 175.510 -0.061 0.000 1.142 84 N CA -0.043 52.988 53.050 -0.032 0.000 0.984 84 N CB 1.456 39.929 38.487 -0.023 0.000 1.155 84 N HN 0.984 nan 8.380 nan 0.000 0.467 85 A N 0.746 123.525 122.820 -0.069 0.000 2.401 85 A HA 0.530 4.850 4.320 0.000 0.000 0.259 85 A C 0.783 178.312 177.584 -0.092 0.000 1.103 85 A CA -0.001 51.982 52.037 -0.091 0.000 0.789 85 A CB 0.178 19.134 19.000 -0.074 0.000 1.035 85 A HN 0.776 nan 8.150 nan 0.000 0.491 86 A N 2.447 125.189 122.820 -0.130 0.000 2.035 86 A HA 0.316 4.636 4.320 0.000 0.000 0.208 86 A C 0.880 178.404 177.584 -0.099 0.000 1.206 86 A CA 0.750 52.719 52.037 -0.113 0.000 0.773 86 A CB 0.226 19.142 19.000 -0.140 0.000 0.878 86 A HN 0.678 nan 8.150 nan 0.000 0.469 87 K N -0.192 120.126 120.400 -0.137 0.000 2.482 87 K HA 0.649 4.969 4.320 0.000 0.000 0.251 87 K C -1.919 174.668 176.600 -0.022 0.000 0.936 87 K CA -0.288 55.955 56.287 -0.074 0.000 0.791 87 K CB 2.192 34.627 32.500 -0.109 0.000 1.213 87 K HN 0.187 nan 8.250 nan 0.000 0.428 88 I N 4.583 125.198 120.570 0.076 0.000 2.439 88 I HA 0.385 4.555 4.170 0.000 0.000 0.283 88 I C -0.746 175.492 176.117 0.202 0.000 1.023 88 I CA -0.538 60.850 61.300 0.148 0.000 1.100 88 I CB 1.290 39.399 38.000 0.183 0.000 1.238 88 I HN 0.385 nan 8.210 nan 0.000 0.445 89 I N 6.764 127.471 120.570 0.229 0.000 2.411 89 I HA 0.353 4.523 4.170 0.000 0.000 0.284 89 I C -0.152 176.141 176.117 0.294 0.000 1.012 89 I CA -0.641 60.806 61.300 0.245 0.000 1.119 89 I CB 1.057 39.209 38.000 0.254 0.000 1.261 89 I HN 0.441 nan 8.210 nan 0.000 0.448 90 K N 3.810 124.337 120.400 0.211 0.000 2.098 90 K HA 0.318 4.638 4.320 0.000 0.000 0.257 90 K C 0.071 176.777 176.600 0.177 0.000 0.999 90 K CA -0.855 55.519 56.287 0.145 0.000 0.924 90 K CB 0.889 33.396 32.500 0.012 0.000 1.028 90 K HN 0.483 nan 8.250 nan 0.000 0.466 91 H N 3.762 122.757 119.070 -0.126 0.000 2.928 91 H HA -0.007 4.549 4.556 -0.000 0.000 0.338 91 H C -1.620 173.639 175.328 -0.116 0.000 1.047 91 H CA -1.112 54.674 56.048 -0.438 0.000 1.435 91 H CB 1.086 30.419 29.762 -0.716 0.000 1.428 91 H HN 0.388 nan 8.280 nan 0.000 0.590 92 P HA -0.097 nan 4.420 nan 0.000 0.222 92 P C 0.047 177.396 177.300 0.081 0.000 1.147 92 P CA 1.246 64.318 63.100 -0.047 0.000 0.790 92 P CB 0.270 31.919 31.700 -0.085 0.000 0.780 93 N N -1.407 117.455 118.700 0.271 0.000 2.251 93 N HA 0.083 4.823 4.740 0.000 0.000 0.217 93 N C -0.122 175.494 175.510 0.176 0.000 1.124 93 N CA -0.589 52.590 53.050 0.214 0.000 0.843 93 N CB -0.200 38.415 38.487 0.214 0.000 1.024 93 N HN 0.019 nan 8.380 nan 0.000 0.501 94 F N 2.416 122.395 119.950 0.047 0.000 2.578 94 F HA 0.056 4.583 4.527 0.000 0.000 0.376 94 F C 0.272 176.059 175.800 -0.022 0.000 1.085 94 F CA -0.512 57.477 58.000 -0.017 0.000 1.260 94 F CB 0.423 39.415 39.000 -0.012 0.000 1.095 94 F HN -0.010 nan 8.300 nan 0.000 0.573 95 D N 6.546 126.503 120.400 -0.738 0.000 2.425 95 D HA 0.206 4.846 4.640 0.000 0.000 0.240 95 D C 0.605 176.256 176.300 -1.082 0.000 1.080 95 D CA -0.458 53.119 54.000 -0.705 0.000 0.836 95 D CB 1.090 41.689 40.800 -0.335 0.000 1.125 95 D HN 0.740 nan 8.370 nan 0.000 0.525 96 R N 2.812 122.748 120.500 -0.940 0.000 2.280 96 R HA -0.017 4.324 4.340 0.000 0.000 0.207 96 R C 1.677 177.779 176.300 -0.331 0.000 1.043 96 R CA 0.393 56.126 56.100 -0.611 0.000 1.006 96 R CB 0.540 30.674 30.300 -0.278 0.000 0.885 96 R HN 0.255 nan 8.270 nan 0.000 0.467 97 K N 0.985 121.195 120.400 -0.316 0.000 2.190 97 K HA -0.029 4.291 4.320 0.000 0.000 0.202 97 K C 1.856 178.295 176.600 -0.269 0.000 1.045 97 K CA 1.515 57.661 56.287 -0.234 0.000 0.976 97 K CB 0.322 32.714 32.500 -0.180 0.000 0.849 97 K HN 0.192 nan 8.250 nan 0.000 0.468 98 T N -1.381 113.010 114.554 -0.272 0.000 3.057 98 T HA 0.134 4.484 4.350 0.000 0.000 0.254 98 T C 1.080 175.591 174.700 -0.314 0.000 1.094 98 T CA 0.261 62.200 62.100 -0.269 0.000 1.088 98 T CB -0.069 68.698 68.868 -0.168 0.000 0.934 98 T HN 0.334 nan 8.240 nan 0.000 0.497 99 L N -0.193 120.866 121.223 -0.274 0.000 4.496 99 L HA -0.165 4.175 4.340 0.000 0.000 0.419 99 L C 0.164 177.086 176.870 0.086 0.000 1.139 99 L CA 0.182 54.972 54.840 -0.084 0.000 0.975 99 L CB -2.587 39.310 42.059 -0.270 0.000 2.099 99 L HN 0.364 nan 8.230 nan 0.000 0.818 100 N N 1.699 120.403 118.700 0.007 0.000 2.518 100 N HA 0.189 4.929 4.740 0.000 0.000 0.266 100 N C 0.600 176.178 175.510 0.112 0.000 1.196 100 N CA 0.972 54.057 53.050 0.060 0.000 0.947 100 N CB 0.223 38.711 38.487 0.001 0.000 1.098 100 N HN 0.291 nan 8.380 nan 0.000 0.450 101 N N 0.300 119.049 118.700 0.082 0.000 2.758 101 N HA -0.215 4.525 4.740 0.000 0.000 0.248 101 N C -1.542 173.940 175.510 -0.047 0.000 1.076 101 N CA 0.419 53.407 53.050 -0.103 0.000 0.696 101 N CB -0.932 37.397 38.487 -0.262 0.000 0.979 101 N HN 0.571 nan 8.380 nan 0.000 0.550 102 D N 1.290 121.713 120.400 0.038 0.000 2.551 102 D HA 0.381 5.021 4.640 0.000 0.000 0.223 102 D C -0.433 175.731 176.300 -0.228 0.000 1.144 102 D CA 0.154 54.135 54.000 -0.033 0.000 1.025 102 D CB 0.011 40.939 40.800 0.213 0.000 1.085 102 D HN 0.475 nan 8.370 nan 0.000 0.506 103 I N 1.944 122.299 120.570 -0.357 0.000 2.827 103 I HA 0.444 4.614 4.170 0.000 0.000 0.298 103 I C -1.813 174.219 176.117 -0.142 0.000 1.235 103 I CA -0.915 60.218 61.300 -0.277 0.000 1.021 103 I CB 1.858 39.578 38.000 -0.467 0.000 1.259 103 I HN 0.162 nan 8.210 nan 0.000 0.427 104 M N 7.678 127.288 119.600 0.016 0.000 2.421 104 M HA 0.516 4.996 4.480 0.000 0.000 0.287 104 M C -2.326 174.103 176.300 0.215 0.000 1.183 104 M CA -0.603 54.784 55.300 0.144 0.000 0.916 104 M CB 2.198 34.817 32.600 0.032 0.000 1.701 104 M HN 0.523 nan 8.290 nan 0.000 0.470 105 L N 4.953 126.353 121.223 0.294 0.000 2.322 105 L HA 0.647 4.987 4.340 0.000 0.000 0.279 105 L C -1.032 176.029 176.870 0.318 0.000 1.036 105 L CA -0.755 54.263 54.840 0.296 0.000 0.807 105 L CB 1.994 44.185 42.059 0.220 0.000 1.226 105 L HN 0.698 nan 8.230 nan 0.000 0.433 106 I N 3.274 124.017 120.570 0.289 0.000 2.447 106 I HA 0.309 4.479 4.170 0.000 0.000 0.287 106 I C -0.341 175.682 176.117 -0.157 0.000 1.023 106 I CA -0.567 60.780 61.300 0.078 0.000 1.083 106 I CB 1.983 39.997 38.000 0.024 0.000 1.245 106 I HN 0.480 nan 8.210 nan 0.000 0.434 107 K N 7.323 127.382 120.400 -0.569 0.000 2.211 107 K HA 0.552 4.872 4.320 0.000 0.000 0.275 107 K C -0.754 175.520 176.600 -0.543 0.000 1.024 107 K CA -0.576 55.039 56.287 -1.120 0.000 0.887 107 K CB 1.031 32.579 32.500 -1.586 0.000 1.084 107 K HN 0.559 nan 8.250 nan 0.000 0.463 108 L N 2.471 123.433 121.223 -0.435 0.000 2.464 108 L HA 0.070 4.410 4.340 0.000 0.000 0.264 108 L C 1.665 178.413 176.870 -0.204 0.000 1.199 108 L CA -0.286 54.413 54.840 -0.235 0.000 0.818 108 L CB 1.083 43.051 42.059 -0.152 0.000 1.102 108 L HN 0.764 nan 8.230 nan 0.000 0.473 109 S N -0.123 115.500 115.700 -0.128 0.000 2.399 109 S HA -0.078 4.392 4.470 0.000 0.000 0.231 109 S C 0.523 175.074 174.600 -0.081 0.000 1.022 109 S CA 1.208 59.350 58.200 -0.095 0.000 0.983 109 S CB -0.049 63.115 63.200 -0.060 0.000 0.803 109 S HN 0.836 nan 8.310 nan 0.000 0.480 110 S N -0.199 115.459 115.700 -0.071 0.000 2.556 110 S HA 0.602 5.072 4.470 0.000 0.000 0.271 110 S C -3.456 171.118 174.600 -0.043 0.000 1.135 110 S CA -1.775 56.395 58.200 -0.049 0.000 0.858 110 S CB 1.508 64.692 63.200 -0.027 0.000 1.114 110 S HN -0.143 nan 8.310 nan 0.000 0.468 111 P HA 0.283 nan 4.420 nan 0.000 0.269 111 P C 0.045 177.347 177.300 0.003 0.000 1.209 111 P CA -0.519 62.575 63.100 -0.009 0.000 0.776 111 P CB 0.332 32.036 31.700 0.006 0.000 0.876 112 V N -0.103 119.820 119.914 0.014 0.000 3.036 112 V HA 0.416 4.536 4.120 0.000 0.000 0.308 112 V C 0.068 176.179 176.094 0.029 0.000 1.070 112 V CA -0.773 61.542 62.300 0.025 0.000 1.056 112 V CB 0.647 32.490 31.823 0.035 0.000 1.084 112 V HN 0.278 nan 8.190 nan 0.000 0.471 113 K N 3.046 123.464 120.400 0.031 0.000 2.285 113 K HA 0.510 4.830 4.320 0.000 0.000 0.286 113 K C -0.781 175.840 176.600 0.035 0.000 1.072 113 K CA -0.177 56.128 56.287 0.029 0.000 0.913 113 K CB 0.944 33.459 32.500 0.025 0.000 1.067 113 K HN 0.584 nan 8.250 nan 0.000 0.479 114 L N 4.316 125.560 121.223 0.036 0.000 2.331 114 L HA 0.199 4.539 4.340 0.000 0.000 0.278 114 L C 0.172 177.063 176.870 0.035 0.000 1.106 114 L CA -0.117 54.747 54.840 0.040 0.000 0.824 114 L CB 0.364 42.449 42.059 0.043 0.000 1.142 114 L HN 0.849 nan 8.230 nan 0.000 0.443 115 N N 1.616 120.338 118.700 0.037 0.000 3.439 115 N HA 0.400 5.140 4.740 0.000 0.000 0.313 115 N C 0.218 175.746 175.510 0.031 0.000 1.598 115 N CA -0.226 52.842 53.050 0.030 0.000 0.830 115 N CB 0.586 39.089 38.487 0.027 0.000 1.849 115 N HN 0.281 nan 8.380 nan 0.000 0.598 116 A N -0.755 122.079 122.820 0.024 0.000 1.940 116 A HA -0.010 4.310 4.320 0.000 0.000 0.219 116 A C 2.377 179.972 177.584 0.017 0.000 1.176 116 A CA 2.790 54.839 52.037 0.019 0.000 0.631 116 A CB -1.359 17.648 19.000 0.012 0.000 0.814 116 A HN 0.811 nan 8.150 nan 0.000 0.446 117 R N -0.902 119.610 120.500 0.020 0.000 2.240 117 R HA 0.432 4.772 4.340 0.000 0.000 0.203 117 R C 0.449 176.768 176.300 0.031 0.000 1.011 117 R CA 1.146 57.258 56.100 0.020 0.000 1.007 117 R CB -0.789 29.529 30.300 0.030 0.000 0.911 117 R HN 0.387 nan 8.270 nan 0.000 0.468 118 V N 0.612 120.550 119.914 0.040 0.000 2.419 118 V HA 0.765 4.885 4.120 0.000 0.000 0.287 118 V C -0.515 175.617 176.094 0.063 0.000 1.017 118 V CA -0.782 61.550 62.300 0.053 0.000 0.844 118 V CB 0.869 32.726 31.823 0.056 0.000 1.011 118 V HN 0.653 nan 8.190 nan 0.000 0.429 119 A N 3.335 126.205 122.820 0.084 0.000 2.532 119 A HA 0.981 5.301 4.320 0.000 0.000 0.290 119 A C -0.019 177.654 177.584 0.148 0.000 1.143 119 A CA -0.314 51.785 52.037 0.104 0.000 0.728 119 A CB 2.020 21.083 19.000 0.105 0.000 1.317 119 A HN 0.784 nan 8.150 nan 0.000 0.414 120 T N -1.838 112.790 114.554 0.123 0.000 2.902 120 T HA 0.617 4.967 4.350 0.000 0.000 0.280 120 T C -0.310 174.444 174.700 0.089 0.000 0.992 120 T CA -0.497 61.671 62.100 0.113 0.000 1.015 120 T CB 1.315 70.226 68.868 0.072 0.000 1.044 120 T HN 1.653 nan 8.240 nan 0.000 0.520 121 V N 0.923 120.841 119.914 0.006 0.000 2.555 121 V HA 0.749 4.869 4.120 0.000 0.000 0.302 121 V C 0.184 176.213 176.094 -0.108 0.000 1.038 121 V CA -0.837 61.365 62.300 -0.164 0.000 0.887 121 V CB 1.052 32.565 31.823 -0.517 0.000 0.991 121 V HN 1.409 nan 8.190 nan 0.000 0.434 122 A N 6.634 129.392 122.820 -0.104 0.000 2.425 122 A HA 0.596 4.916 4.320 0.000 0.000 0.249 122 A C -0.114 177.428 177.584 -0.069 0.000 1.084 122 A CA -0.320 51.678 52.037 -0.066 0.000 0.781 122 A CB 0.104 19.073 19.000 -0.050 0.000 1.019 122 A HN 0.926 nan 8.150 nan 0.000 0.490 123 L N 3.169 124.367 121.223 -0.042 0.000 2.453 123 L HA 0.285 4.625 4.340 0.000 0.000 0.261 123 L C -1.649 175.206 176.870 -0.024 0.000 1.179 123 L CA -1.715 53.109 54.840 -0.026 0.000 0.813 123 L CB 0.611 42.663 42.059 -0.011 0.000 1.110 123 L HN 0.528 nan 8.230 nan 0.000 0.466 124 P HA 0.046 nan 4.420 nan 0.000 0.268 124 P C -0.570 176.723 177.300 -0.011 0.000 1.205 124 P CA -0.068 63.024 63.100 -0.015 0.000 0.771 124 P CB 0.874 32.571 31.700 -0.005 0.000 0.858 128 c N 2.608 121.197 118.600 -0.018 0.000 2.566 128 c HA 0.763 5.333 4.570 0.000 0.000 0.393 128 c C 1.392 175.467 174.090 -0.024 0.000 1.309 128 c CA 0.162 56.479 56.329 -0.020 0.000 1.801 128 c CB -0.935 41.561 42.510 -0.022 0.000 2.493 128 c HN 1.016 nan 8.230 nan 0.000 0.575 129 A N 7.127 129.929 122.820 -0.029 0.000 2.440 129 A HA 0.564 4.884 4.320 0.000 0.000 0.251 129 A C -1.321 176.242 177.584 -0.035 0.000 1.089 129 A CA -0.604 51.413 52.037 -0.033 0.000 0.779 129 A CB -0.146 18.828 19.000 -0.043 0.000 1.022 129 A HN 0.782 nan 8.150 nan 0.000 0.492 133 G N 0.317 109.086 108.800 -0.051 0.000 2.213 133 G HA2 -0.078 3.882 3.960 0.000 0.000 0.236 133 G HA3 -0.078 3.882 3.960 0.000 0.000 0.236 133 G C 0.479 175.353 174.900 -0.044 0.000 0.991 133 G CA 0.562 45.636 45.100 -0.042 0.000 0.629 133 G HN 1.698 nan 8.290 nan 0.000 0.517 134 T N 3.044 117.567 114.554 -0.051 0.000 2.888 134 T HA 0.433 4.783 4.350 0.000 0.000 0.301 134 T C 0.302 174.966 174.700 -0.060 0.000 1.001 134 T CA 0.149 62.220 62.100 -0.049 0.000 1.147 134 T CB 1.348 70.185 68.868 -0.051 0.000 0.931 134 T HN 0.239 nan 8.240 nan 0.000 0.541 135 Q N 1.628 121.403 119.800 -0.041 0.000 2.314 135 Q HA 0.347 4.687 4.340 0.000 0.000 0.258 135 Q C -0.420 175.555 176.000 -0.043 0.000 0.954 135 Q CA -0.038 55.744 55.803 -0.035 0.000 0.890 135 Q CB 0.920 29.656 28.738 -0.004 0.000 1.210 135 Q HN 0.777 nan 8.270 nan 0.000 0.410 136 c N 1.880 120.445 118.600 -0.058 0.000 3.108 136 c HA 0.677 5.247 4.570 0.000 0.000 0.321 136 c C -0.688 173.382 174.090 -0.034 0.000 1.357 136 c CA -0.896 55.396 56.329 -0.063 0.000 1.562 136 c CB 1.476 43.912 42.510 -0.123 0.000 2.003 136 c HN 0.772 nan 8.230 nan 0.000 0.460 137 L N 1.756 122.966 121.223 -0.022 0.000 2.356 137 L HA 0.772 5.112 4.340 0.000 0.000 0.277 137 L C -1.000 175.859 176.870 -0.019 0.000 0.996 137 L CA -0.065 54.779 54.840 0.005 0.000 0.822 137 L CB 0.680 42.771 42.059 0.054 0.000 1.256 137 L HN 0.603 nan 8.230 nan 0.000 0.413 138 I N 3.828 124.372 120.570 -0.043 0.000 2.530 138 I HA 0.711 4.881 4.170 0.000 0.000 0.297 138 I C -0.296 175.779 176.117 -0.070 0.000 1.011 138 I CA -0.380 60.896 61.300 -0.040 0.000 1.107 138 I CB 2.080 40.060 38.000 -0.033 0.000 1.285 138 I HN 0.730 nan 8.210 nan 0.000 0.436 139 S N 2.838 118.500 115.700 -0.063 0.000 2.588 139 S HA 1.006 5.476 4.470 0.000 0.000 0.275 139 S C -0.552 173.946 174.600 -0.171 0.000 1.130 139 S CA -0.718 57.380 58.200 -0.170 0.000 0.855 139 S CB 2.385 65.451 63.200 -0.223 0.000 1.116 139 S HN 1.180 nan 8.310 nan 0.000 0.472 140 G N -0.320 108.290 108.800 -0.317 0.000 2.316 140 G HA2 0.394 4.354 3.960 0.000 0.000 0.296 140 G HA3 0.394 4.354 3.960 0.000 0.000 0.296 140 G C -1.484 173.198 174.900 -0.362 0.000 1.399 140 G CA -0.795 44.151 45.100 -0.256 0.000 0.833 140 G HN 0.640 nan 8.290 nan 0.000 0.565 141 W N 1.254 122.493 121.300 -0.101 0.000 3.067 141 W HA 0.397 5.057 4.660 -0.000 0.000 0.417 141 W C 1.044 177.518 176.519 -0.074 0.000 1.029 141 W CA -0.111 57.116 57.345 -0.197 0.000 1.992 141 W CB 0.917 30.064 29.460 -0.521 0.000 1.122 141 W HN 0.811 nan 8.180 nan 0.000 0.681 142 G N 1.154 110.059 108.800 0.176 0.000 2.621 142 G HA2 -0.064 3.896 3.960 0.000 0.000 0.271 142 G HA3 -0.064 3.896 3.960 0.000 0.000 0.271 142 G C 0.061 175.029 174.900 0.114 0.000 1.236 142 G CA -0.409 44.796 45.100 0.176 0.000 0.958 142 G HN -0.037 nan 8.290 nan 0.000 0.512 143 N N -0.851 117.915 118.700 0.111 0.000 2.356 143 N HA -0.021 4.719 4.740 0.000 0.000 0.252 143 N C 1.484 177.030 175.510 0.061 0.000 1.241 143 N CA 0.847 53.947 53.050 0.082 0.000 0.861 143 N CB 0.909 39.446 38.487 0.082 0.000 1.075 143 N HN 0.485 nan 8.380 nan 0.000 0.461 144 T N 0.455 115.037 114.554 0.047 0.000 3.069 144 T HA 0.280 4.630 4.350 0.000 0.000 0.252 144 T C 0.642 175.363 174.700 0.036 0.000 1.053 144 T CA -0.136 61.984 62.100 0.034 0.000 0.964 144 T CB -0.182 68.699 68.868 0.022 0.000 1.005 144 T HN 0.266 nan 8.240 nan 0.000 0.532 145 L N 1.089 122.337 121.223 0.041 0.000 2.346 145 L HA 0.534 4.874 4.340 0.000 0.000 0.274 145 L C 1.393 178.290 176.870 0.046 0.000 1.007 145 L CA -0.777 54.087 54.840 0.039 0.000 0.818 145 L CB 2.025 44.105 42.059 0.034 0.000 1.284 145 L HN 0.086 nan 8.230 nan 0.000 0.424 146 S N 0.590 116.316 115.700 0.043 0.000 2.425 146 S HA 0.038 4.508 4.470 0.000 0.000 0.225 146 S C 0.747 175.374 174.600 0.046 0.000 1.024 146 S CA 0.495 58.724 58.200 0.049 0.000 0.951 146 S CB 0.209 63.437 63.200 0.047 0.000 0.796 146 S HN 0.566 nan 8.310 nan 0.000 0.498 147 S N 0.265 115.987 115.700 0.037 0.000 2.707 147 S HA 0.665 5.135 4.470 0.000 0.000 0.312 147 S C -0.143 174.475 174.600 0.030 0.000 1.116 147 S CA 0.068 58.287 58.200 0.033 0.000 1.078 147 S CB 0.715 63.931 63.200 0.027 0.000 0.997 147 S HN 1.004 nan 8.310 nan 0.000 0.477 148 G N 1.943 110.762 108.800 0.031 0.000 2.483 148 G HA2 -0.018 3.942 3.960 0.000 0.000 0.521 148 G HA3 -0.018 3.942 3.960 0.000 0.000 0.521 148 G C -1.624 173.295 174.900 0.033 0.000 1.278 148 G CA -0.494 44.623 45.100 0.028 0.000 0.965 148 G HN 1.030 nan 8.290 nan 0.000 0.504 149 V N 0.777 120.709 119.914 0.030 0.000 2.569 149 V HA 0.698 4.818 4.120 0.000 0.000 0.301 149 V C -0.086 176.027 176.094 0.031 0.000 1.044 149 V CA -0.426 61.894 62.300 0.034 0.000 0.874 149 V CB 1.796 33.637 31.823 0.031 0.000 1.002 149 V HN 0.936 nan 8.190 nan 0.000 0.424 150 N N 2.964 121.686 118.700 0.037 0.000 2.581 150 N HA 0.375 5.115 4.740 0.000 0.000 0.279 150 N C -0.992 174.544 175.510 0.043 0.000 1.124 150 N CA -0.422 52.649 53.050 0.034 0.000 0.833 150 N CB 1.476 39.980 38.487 0.029 0.000 1.338 150 N HN 0.712 nan 8.380 nan 0.000 0.533 151 E N 3.373 123.600 120.200 0.046 0.000 2.130 151 E HA 0.264 4.614 4.350 0.000 0.000 0.284 151 E C -2.085 174.548 176.600 0.055 0.000 1.018 151 E CA -1.745 54.691 56.400 0.061 0.000 0.817 151 E CB 1.037 30.775 29.700 0.064 0.000 1.078 151 E HN 0.393 nan 8.360 nan 0.000 0.396 152 P HA 0.100 nan 4.420 nan 0.000 0.274 152 P C -0.372 176.988 177.300 0.100 0.000 1.231 152 P CA -0.251 62.887 63.100 0.063 0.000 0.790 152 P CB 1.269 32.991 31.700 0.037 0.000 0.951 153 D N 0.476 120.914 120.400 0.065 0.000 2.162 153 D HA 0.058 4.698 4.640 0.000 0.000 0.205 153 D C 0.767 177.138 176.300 0.118 0.000 0.964 153 D CA 1.040 55.072 54.000 0.053 0.000 0.847 153 D CB 0.063 40.874 40.800 0.018 0.000 0.988 153 D HN 0.323 nan 8.370 nan 0.000 0.480 154 L N 1.309 122.549 121.223 0.028 0.000 2.357 154 L HA 0.244 4.584 4.340 0.000 0.000 0.273 154 L C 0.027 176.746 176.870 -0.251 0.000 1.080 154 L CA -1.132 53.617 54.840 -0.152 0.000 0.803 154 L CB 1.301 43.199 42.059 -0.269 0.000 1.174 154 L HN -0.083 nan 8.230 nan 0.000 0.443 155 L N 3.043 123.952 121.223 -0.523 0.000 2.540 155 L HA 0.006 4.346 4.340 0.000 0.000 0.276 155 L C -0.023 176.530 176.870 -0.529 0.000 1.212 155 L CA 0.781 55.041 54.840 -0.967 0.000 0.893 155 L CB 0.033 41.574 42.059 -0.863 0.000 1.138 155 L HN 0.503 nan 8.230 nan 0.000 0.491 156 Q N 4.118 123.607 119.800 -0.519 0.000 2.235 156 Q HA 0.439 4.779 4.340 0.000 0.000 0.256 156 Q C -0.899 174.860 176.000 -0.402 0.000 0.951 156 Q CA -0.330 55.260 55.803 -0.354 0.000 0.890 156 Q CB 1.887 30.478 28.738 -0.244 0.000 1.279 156 Q HN 0.734 nan 8.270 nan 0.000 0.444 157 c N 1.736 120.008 118.600 -0.547 0.000 2.707 157 c HA 0.798 5.368 4.570 0.000 0.000 0.313 157 c C -0.840 172.808 174.090 -0.737 0.000 1.209 157 c CA -0.627 55.306 56.329 -0.660 0.000 1.635 157 c CB 1.605 43.620 42.510 -0.825 0.000 2.206 157 c HN 0.777 nan 8.230 nan 0.000 0.485 158 L N 2.740 123.750 121.223 -0.355 0.000 2.505 158 L HA 0.500 4.840 4.340 0.000 0.000 0.266 158 L C -1.440 175.461 176.870 0.053 0.000 0.954 158 L CA 0.163 54.944 54.840 -0.098 0.000 0.852 158 L CB 1.617 43.670 42.059 -0.009 0.000 1.282 158 L HN 0.612 nan 8.230 nan 0.000 0.403 159 D N 4.962 125.481 120.400 0.199 0.000 2.280 159 D HA 0.690 5.330 4.640 0.000 0.000 0.243 159 D C -0.552 175.872 176.300 0.206 0.000 1.129 159 D CA 0.198 54.306 54.000 0.180 0.000 0.848 159 D CB 1.946 42.873 40.800 0.211 0.000 1.107 159 D HN 0.744 nan 8.370 nan 0.000 0.471 160 A N 3.736 126.590 122.820 0.055 0.000 2.594 160 A HA 0.670 4.990 4.320 0.000 0.000 0.295 160 A C -2.909 174.550 177.584 -0.209 0.000 1.071 160 A CA -1.247 50.719 52.037 -0.118 0.000 0.685 160 A CB 2.458 21.302 19.000 -0.259 0.000 1.285 160 A HN 0.250 nan 8.150 nan 0.000 0.405 161 P HA 0.535 nan 4.420 nan 0.000 0.285 161 P C -0.926 176.232 177.300 -0.236 0.000 1.269 161 P CA -0.500 62.473 63.100 -0.211 0.000 0.844 161 P CB 0.838 32.443 31.700 -0.159 0.000 1.094 162 L N 1.740 122.861 121.223 -0.169 0.000 2.416 162 L HA 0.228 4.568 4.340 0.000 0.000 0.272 162 L C 0.650 177.445 176.870 -0.125 0.000 1.161 162 L CA 0.134 54.883 54.840 -0.152 0.000 0.845 162 L CB -0.757 41.235 42.059 -0.112 0.000 1.119 162 L HN 0.281 nan 8.230 nan 0.000 0.464 163 L N 4.817 125.973 121.223 -0.112 0.000 2.360 163 L HA 0.464 4.804 4.340 0.000 0.000 0.271 163 L C -1.932 174.908 176.870 -0.050 0.000 1.057 163 L CA -1.980 52.812 54.840 -0.080 0.000 0.803 163 L CB 1.125 43.140 42.059 -0.074 0.000 1.207 163 L HN 0.454 nan 8.230 nan 0.000 0.445 164 P HA 0.008 nan 4.420 nan 0.000 0.268 164 P C -0.102 177.190 177.300 -0.012 0.000 1.205 164 P CA -0.164 62.924 63.100 -0.020 0.000 0.771 164 P CB 0.661 32.353 31.700 -0.013 0.000 0.858 165 Q N 3.312 123.106 119.800 -0.009 0.000 2.181 165 Q HA -0.185 4.155 4.340 0.000 0.000 0.205 165 Q C 1.927 177.934 176.000 0.012 0.000 0.980 165 Q CA 2.204 58.007 55.803 -0.000 0.000 0.862 165 Q CB -0.924 27.814 28.738 -0.000 0.000 0.905 165 Q HN 0.565 nan 8.270 nan 0.000 0.429 166 A N 0.085 122.911 122.820 0.010 0.000 1.969 166 A HA -0.159 4.161 4.320 0.000 0.000 0.218 166 A C 1.682 179.279 177.584 0.022 0.000 1.169 166 A CA 1.633 53.680 52.037 0.017 0.000 0.635 166 A CB -0.404 18.603 19.000 0.012 0.000 0.810 166 A HN 0.365 nan 8.150 nan 0.000 0.445 167 D N -0.896 119.514 120.400 0.016 0.000 2.183 167 D HA -0.097 4.543 4.640 0.000 0.000 0.203 167 D C 1.946 178.267 176.300 0.035 0.000 0.969 167 D CA 1.101 55.112 54.000 0.018 0.000 0.842 167 D CB -0.527 40.278 40.800 0.008 0.000 0.957 167 D HN 0.432 nan 8.370 nan 0.000 0.484 168 c N 1.222 119.845 118.600 0.038 0.000 2.432 168 c HA -0.108 4.462 4.570 0.000 0.000 0.277 168 c C 2.504 176.669 174.090 0.125 0.000 1.249 168 c CA 0.893 57.264 56.329 0.070 0.000 1.725 168 c CB -0.778 41.742 42.510 0.017 0.000 2.028 168 c HN 0.315 nan 8.230 nan 0.000 0.477 169 E N 0.386 120.637 120.200 0.085 0.000 2.106 169 E HA -0.115 4.235 4.350 0.000 0.000 0.192 169 E C 2.327 178.984 176.600 0.095 0.000 0.984 169 E CA 1.254 57.714 56.400 0.100 0.000 0.806 169 E CB -0.251 29.489 29.700 0.067 0.000 0.750 169 E HN 0.736 nan 8.360 nan 0.000 0.458 170 A N 0.668 123.524 122.820 0.061 0.000 1.969 170 A HA -0.121 4.199 4.320 0.000 0.000 0.218 170 A C 2.259 179.853 177.584 0.017 0.000 1.169 170 A CA 1.287 53.347 52.037 0.038 0.000 0.635 170 A CB -0.181 18.833 19.000 0.023 0.000 0.810 170 A HN 0.075 nan 8.150 nan 0.000 0.445 171 S N -2.051 113.654 115.700 0.008 0.000 2.414 171 S HA 0.058 4.528 4.470 0.000 0.000 0.227 171 S C -0.128 174.292 174.600 -0.300 0.000 1.022 171 S CA 0.575 58.691 58.200 -0.140 0.000 0.958 171 S CB -0.205 62.906 63.200 -0.148 0.000 0.797 171 S HN 0.607 nan 8.310 nan 0.000 0.493 172 Y N 1.080 121.395 120.300 0.026 0.000 2.658 172 Y HA 0.372 4.922 4.550 -0.000 0.000 0.362 172 Y C -2.840 173.131 175.900 0.118 0.000 1.017 172 Y CA -2.880 55.272 58.100 0.086 0.000 1.134 172 Y CB 0.277 38.757 38.460 0.034 0.000 1.144 172 Y HN 0.023 nan 8.280 nan 0.000 0.655 173 P HA 0.001 nan 4.420 nan 0.000 0.256 173 P C 1.015 178.408 177.300 0.156 0.000 1.173 173 P CA 1.543 64.730 63.100 0.145 0.000 0.768 173 P CB 0.456 32.217 31.700 0.101 0.000 0.758 174 G N 3.125 112.000 108.800 0.126 0.000 2.168 174 G HA2 -0.286 3.674 3.960 0.000 0.000 0.257 174 G HA3 -0.286 3.674 3.960 0.000 0.000 0.257 174 G C 0.896 175.869 174.900 0.120 0.000 0.997 174 G CA 0.124 45.286 45.100 0.103 0.000 0.708 174 G HN 0.507 nan 8.290 nan 0.000 0.520 175 K N -0.749 119.762 120.400 0.184 0.000 2.402 175 K HA 0.320 4.640 4.320 0.000 0.000 0.203 175 K C 0.814 177.546 176.600 0.220 0.000 1.077 175 K CA -0.017 56.389 56.287 0.199 0.000 1.051 175 K CB 0.978 33.678 32.500 0.333 0.000 0.907 175 K HN 0.395 nan 8.250 nan 0.000 0.554 176 I N 3.035 123.717 120.570 0.186 0.000 2.331 176 I HA 0.117 4.287 4.170 0.000 0.000 0.292 176 I C 0.936 177.110 176.117 0.095 0.000 0.998 176 I CA -0.274 61.113 61.300 0.144 0.000 1.267 176 I CB 0.957 39.010 38.000 0.088 0.000 1.386 176 I HN -0.003 nan 8.210 nan 0.000 0.476 177 T N 0.766 115.373 114.554 0.090 0.000 2.937 177 T HA 0.329 4.679 4.350 0.000 0.000 0.283 177 T C 0.693 175.417 174.700 0.040 0.000 1.012 177 T CA -0.662 61.471 62.100 0.055 0.000 0.997 177 T CB 1.651 70.549 68.868 0.049 0.000 1.136 177 T HN 0.458 nan 8.240 nan 0.000 0.551 178 D N 0.510 120.920 120.400 0.017 0.000 2.378 178 D HA -0.037 4.603 4.640 0.000 0.000 0.222 178 D C 0.890 177.189 176.300 -0.002 0.000 0.980 178 D CA 0.581 54.581 54.000 0.000 0.000 0.907 178 D CB -0.081 40.707 40.800 -0.019 0.000 0.899 178 D HN 0.454 nan 8.370 nan 0.000 0.527 179 N N -0.089 118.626 118.700 0.025 0.000 2.268 179 N HA 0.107 4.847 4.740 0.000 0.000 0.204 179 N C 0.221 175.801 175.510 0.116 0.000 1.124 179 N CA 0.155 53.243 53.050 0.063 0.000 0.838 179 N CB 0.708 39.261 38.487 0.110 0.000 0.994 179 N HN 0.259 nan 8.380 nan 0.000 0.489 180 M N -0.061 119.587 119.600 0.080 0.000 2.602 180 M HA 0.459 4.939 4.480 0.000 0.000 0.312 180 M C -0.876 175.438 176.300 0.023 0.000 1.181 180 M CA -0.868 54.472 55.300 0.068 0.000 0.910 180 M CB 3.419 36.063 32.600 0.073 0.000 1.723 180 M HN -0.332 nan 8.290 nan 0.000 0.459 181 V N 0.915 120.835 119.914 0.011 0.000 2.888 181 V HA 0.496 4.616 4.120 0.000 0.000 0.309 181 V C -1.490 174.602 176.094 -0.003 0.000 1.114 181 V CA -0.535 61.762 62.300 -0.005 0.000 0.940 181 V CB 2.080 33.901 31.823 -0.003 0.000 1.021 181 V HN 1.048 nan 8.190 nan 0.000 0.426 182 c N 5.241 123.819 118.600 -0.037 0.000 2.388 182 c HA 0.735 5.305 4.570 0.000 0.000 0.362 182 c C 0.085 174.150 174.090 -0.042 0.000 1.266 182 c CA -0.412 55.901 56.329 -0.026 0.000 2.028 182 c CB 0.840 43.325 42.510 -0.042 0.000 2.440 182 c HN 0.679 nan 8.230 nan 0.000 0.547 183 V N 4.688 124.594 119.914 -0.013 0.000 2.443 183 V HA 0.305 4.425 4.120 0.000 0.000 0.272 183 V C -0.783 175.212 176.094 -0.165 0.000 1.002 183 V CA -0.251 61.924 62.300 -0.210 0.000 0.840 183 V CB 0.059 31.544 31.823 -0.563 0.000 1.042 183 V HN 0.692 nan 8.190 nan 0.000 0.446 184 F N 3.578 123.543 119.950 0.026 0.000 2.411 184 F HA 0.444 4.971 4.527 0.000 0.000 0.350 184 F C 1.286 177.097 175.800 0.018 0.000 1.114 184 F CA -0.721 57.290 58.000 0.019 0.000 1.135 184 F CB 1.075 40.086 39.000 0.018 0.000 1.120 184 F HN 0.265 nan 8.300 nan 0.000 0.495 185 L N 1.709 123.019 121.223 0.145 0.000 2.456 185 L HA -0.123 4.217 4.340 0.000 0.000 0.224 185 L C 1.220 178.144 176.870 0.090 0.000 1.148 185 L CA 1.075 55.967 54.840 0.086 0.000 0.825 185 L CB -0.483 41.607 42.059 0.052 0.000 0.937 185 L HN 0.639 nan 8.230 nan 0.000 0.450 186 E N -0.014 120.262 120.200 0.127 0.000 2.479 186 E HA 0.247 4.597 4.350 0.000 0.000 0.193 186 E C 0.834 177.480 176.600 0.077 0.000 1.049 186 E CA 0.423 56.872 56.400 0.081 0.000 0.870 186 E CB 0.210 29.947 29.700 0.062 0.000 0.944 186 E HN 0.274 nan 8.360 nan 0.000 0.492 187 G N 2.057 110.933 108.800 0.127 0.000 3.137 187 G HA2 -0.280 3.680 3.960 0.000 0.000 0.686 187 G HA3 -0.280 3.680 3.960 0.000 0.000 0.686 187 G C -0.776 174.168 174.900 0.074 0.000 0.988 187 G CA -0.383 44.784 45.100 0.112 0.000 0.789 187 G HN 0.164 nan 8.290 nan 0.000 0.544 188 K N 0.576 121.017 120.400 0.068 0.000 6.677 188 K HA -0.022 4.298 4.320 0.000 0.000 0.638 188 K C -0.061 176.692 176.600 0.255 0.000 2.505 188 K CA 1.843 58.214 56.287 0.141 0.000 1.869 188 K CB 0.043 32.610 32.500 0.112 0.000 1.896 188 K HN 1.043 nan 8.250 nan 0.000 0.278 189 D N -0.607 119.901 120.400 0.179 0.000 2.764 189 D HA 0.229 4.869 4.640 0.000 0.000 0.293 189 D C -1.235 175.142 176.300 0.129 0.000 1.287 189 D CA -0.033 54.067 54.000 0.167 0.000 0.768 189 D CB 1.194 42.077 40.800 0.138 0.000 1.288 189 D HN 0.351 nan 8.370 nan 0.000 0.426 190 S N -0.444 115.338 115.700 0.136 0.000 2.652 190 S HA 0.775 5.245 4.470 0.000 0.000 0.270 190 S C 0.056 174.704 174.600 0.079 0.000 1.243 190 S CA -0.523 57.743 58.200 0.110 0.000 0.999 190 S CB 1.622 64.905 63.200 0.138 0.000 0.973 190 S HN 0.649 nan 8.310 nan 0.000 0.544 191 c N 0.100 118.750 118.600 0.084 0.000 3.335 191 c HA 0.539 5.109 4.570 0.000 0.000 0.356 191 c C -1.157 173.001 174.090 0.114 0.000 1.570 191 c CA -0.539 55.845 56.329 0.091 0.000 1.271 191 c CB 1.272 43.834 42.510 0.087 0.000 1.873 191 c HN 0.994 nan 8.230 nan 0.000 0.439 192 Q N 0.701 120.574 119.800 0.121 0.000 2.262 192 Q HA 0.411 4.751 4.340 0.000 0.000 0.298 192 Q C 0.888 176.992 176.000 0.174 0.000 1.083 192 Q CA 2.028 57.918 55.803 0.146 0.000 0.962 192 Q CB 0.125 28.942 28.738 0.133 0.000 1.104 192 Q HN 1.365 nan 8.270 nan 0.000 0.376 193 G N 2.667 111.589 108.800 0.203 0.000 2.231 193 G HA2 -0.188 3.772 3.960 0.000 0.000 0.206 193 G HA3 -0.188 3.772 3.960 0.000 0.000 0.206 193 G C 0.427 175.511 174.900 0.307 0.000 0.996 193 G CA 0.063 45.328 45.100 0.276 0.000 0.645 193 G HN 0.601 nan 8.290 nan 0.000 0.498 194 D N 0.871 121.395 120.400 0.207 0.000 2.366 194 D HA 0.231 4.871 4.640 0.000 0.000 0.205 194 D C 1.363 177.742 176.300 0.132 0.000 1.022 194 D CA 0.563 54.666 54.000 0.172 0.000 0.868 194 D CB 0.250 41.127 40.800 0.127 0.000 0.953 194 D HN 0.301 nan 8.370 nan 0.000 0.514 195 S N -0.516 115.261 115.700 0.127 0.000 2.561 195 S HA 0.244 4.714 4.470 0.000 0.000 0.294 195 S C 1.550 176.149 174.600 -0.003 0.000 1.294 195 S CA 1.054 59.311 58.200 0.096 0.000 1.055 195 S CB 0.690 64.004 63.200 0.189 0.000 0.819 195 S HN 0.497 nan 8.310 nan 0.000 0.503 196 G N 2.235 111.023 108.800 -0.019 0.000 2.234 196 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 196 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 196 G C 0.464 175.383 174.900 0.032 0.000 0.987 196 G CA 0.124 45.200 45.100 -0.040 0.000 0.625 196 G HN 1.152 nan 8.290 nan 0.000 0.532 197 G N 0.820 109.666 108.800 0.075 0.000 2.667 197 G HA2 0.552 4.512 3.960 0.000 0.000 0.250 197 G HA3 0.552 4.512 3.960 0.000 0.000 0.250 197 G C -1.774 173.200 174.900 0.122 0.000 1.212 197 G CA -0.089 45.075 45.100 0.106 0.000 0.874 197 G HN 0.379 nan 8.290 nan 0.000 0.561 198 P HA 0.345 nan 4.420 nan 0.000 0.282 198 P C -0.814 176.527 177.300 0.067 0.000 1.249 198 P CA -0.490 62.679 63.100 0.115 0.000 0.806 198 P CB 1.926 33.746 31.700 0.200 0.000 0.984 199 V N 3.438 123.348 119.914 -0.006 0.000 2.357 199 V HA 0.190 4.310 4.120 0.000 0.000 0.281 199 V C 0.108 176.147 176.094 -0.091 0.000 1.015 199 V CA -0.633 61.605 62.300 -0.103 0.000 0.827 199 V CB 1.714 33.385 31.823 -0.253 0.000 1.018 199 V HN 0.266 nan 8.190 nan 0.000 0.432 200 V N 4.173 124.048 119.914 -0.065 0.000 2.398 200 V HA 0.459 4.579 4.120 0.000 0.000 0.286 200 V C -0.159 175.896 176.094 -0.064 0.000 1.026 200 V CA -0.318 61.929 62.300 -0.089 0.000 0.868 200 V CB 1.639 33.396 31.823 -0.109 0.000 0.982 200 V HN 0.960 nan 8.190 nan 0.000 0.443 201 c N 4.723 123.280 118.600 -0.072 0.000 2.364 201 c HA 0.499 5.069 4.570 0.000 0.000 0.324 201 c C 0.550 174.613 174.090 -0.045 0.000 1.234 201 c CA -1.194 55.102 56.329 -0.055 0.000 1.417 201 c CB 0.393 42.864 42.510 -0.065 0.000 2.101 201 c HN 0.957 nan 8.230 nan 0.000 0.466 202 N N 1.734 120.417 118.700 -0.028 0.000 2.740 202 N HA -0.187 4.553 4.740 0.000 0.000 0.248 202 N C 1.039 176.532 175.510 -0.028 0.000 1.062 202 N CA 1.835 54.872 53.050 -0.022 0.000 0.704 202 N CB -1.225 37.248 38.487 -0.022 0.000 0.968 202 N HN 1.705 nan 8.380 nan 0.000 0.547 203 G N -1.345 107.434 108.800 -0.034 0.000 2.162 203 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 203 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 203 G C -0.004 174.842 174.900 -0.090 0.000 0.976 203 G CA 0.987 46.057 45.100 -0.050 0.000 0.655 203 G HN 0.604 nan 8.290 nan 0.000 0.533 210 Q N 2.327 122.093 119.800 -0.056 0.000 2.378 210 Q HA 0.506 4.846 4.340 0.000 0.000 0.216 210 Q C 0.582 176.573 176.000 -0.015 0.000 0.892 210 Q CA 0.790 56.572 55.803 -0.035 0.000 0.931 210 Q CB 1.875 30.578 28.738 -0.059 0.000 1.086 210 Q HN 0.760 nan 8.270 nan 0.000 0.528 211 G N 0.212 108.997 108.800 -0.025 0.000 2.690 211 G HA2 0.675 4.635 3.960 0.000 0.000 0.291 211 G HA3 0.675 4.635 3.960 0.000 0.000 0.291 211 G C -1.416 173.538 174.900 0.089 0.000 1.403 211 G CA -0.554 44.562 45.100 0.026 0.000 0.864 211 G HN 0.018 nan 8.290 nan 0.000 0.480 212 I N 0.780 121.459 120.570 0.183 0.000 2.499 212 I HA 0.252 4.422 4.170 0.000 0.000 0.288 212 I C 0.034 176.315 176.117 0.273 0.000 1.048 212 I CA -1.028 60.377 61.300 0.176 0.000 1.062 212 I CB 2.356 40.407 38.000 0.085 0.000 1.238 212 I HN 0.174 nan 8.210 nan 0.000 0.426 213 V N 5.067 125.144 119.914 0.272 0.000 2.557 213 V HA -0.020 4.100 4.120 0.000 0.000 0.301 213 V C 0.779 176.877 176.094 0.007 0.000 1.026 213 V CA 0.857 63.204 62.300 0.078 0.000 1.137 213 V CB 0.892 32.784 31.823 0.115 0.000 0.917 213 V HN 0.982 nan 8.190 nan 0.000 0.484 214 S N 4.486 120.104 115.700 -0.136 0.000 3.526 214 S HA 0.364 4.834 4.470 0.000 0.000 0.222 214 S C -0.180 174.545 174.600 0.208 0.000 1.001 214 S CA 0.035 58.337 58.200 0.169 0.000 0.831 214 S CB 0.575 63.904 63.200 0.214 0.000 0.941 214 S HN 0.885 nan 8.310 nan 0.000 0.585 215 W N 0.315 121.484 121.300 -0.218 0.000 2.961 215 W HA 0.659 5.319 4.660 0.000 0.000 0.368 215 W C -0.525 175.846 176.519 -0.247 0.000 1.213 215 W CA -0.476 56.751 57.345 -0.196 0.000 1.173 215 W CB 0.377 29.733 29.460 -0.173 0.000 1.487 215 W HN 0.701 nan 8.180 nan 0.000 0.585 216 G N -0.057 108.828 108.800 0.141 0.000 2.355 216 G HA2 0.440 4.400 3.960 0.000 0.000 0.296 216 G HA3 0.440 4.400 3.960 0.000 0.000 0.296 216 G C -2.408 172.725 174.900 0.388 0.000 1.507 216 G CA -0.928 44.156 45.100 -0.026 0.000 0.823 216 G HN 0.446 nan 8.290 nan 0.000 0.569 220 c N 0.778 119.446 118.600 0.113 0.000 3.370 220 c HA 0.778 5.348 4.570 0.000 0.000 0.190 220 c C -0.430 173.713 174.090 0.089 0.000 1.647 220 c CA -0.400 55.987 56.329 0.097 0.000 1.277 220 c CB -2.066 40.496 42.510 0.087 0.000 2.037 220 c HN 0.615 nan 8.230 nan 0.000 0.537 221 L N 0.354 121.626 121.223 0.082 0.000 3.285 221 L HA 0.231 4.571 4.340 0.000 0.000 0.232 221 L C -2.902 174.001 176.870 0.056 0.000 0.996 221 L CA -0.974 53.906 54.840 0.066 0.000 1.046 221 L CB 1.684 43.787 42.059 0.073 0.000 1.549 221 L HN -0.046 nan 8.230 nan 0.000 0.427 222 P HA 0.172 nan 4.420 nan 0.000 0.268 222 P C -0.044 177.263 177.300 0.012 0.000 1.205 222 P CA 0.483 63.604 63.100 0.034 0.000 0.771 222 P CB 0.594 32.310 31.700 0.027 0.000 0.858 223 D N 1.250 121.652 120.400 0.003 0.000 3.077 223 D HA -0.193 4.447 4.640 0.000 0.000 0.212 223 D C -0.795 175.431 176.300 -0.122 0.000 1.125 223 D CA 1.253 55.228 54.000 -0.041 0.000 0.970 223 D CB -2.071 38.704 40.800 -0.041 0.000 1.110 223 D HN 0.530 nan 8.370 nan 0.000 0.419 224 N N 0.149 118.800 118.700 -0.081 0.000 2.726 224 N HA 0.266 5.006 4.740 0.000 0.000 0.253 224 N C -2.787 172.751 175.510 0.046 0.000 1.530 224 N CA -0.973 51.985 53.050 -0.154 0.000 0.772 224 N CB 1.672 40.090 38.487 -0.114 0.000 1.220 224 N HN 0.054 nan 8.380 nan 0.000 0.508 225 P HA 0.160 nan 4.420 nan 0.000 0.274 225 P C 0.542 177.873 177.300 0.052 0.000 1.237 225 P CA -0.097 63.057 63.100 0.090 0.000 0.793 225 P CB 0.683 32.417 31.700 0.057 0.000 0.977 226 G N 0.324 109.133 108.800 0.015 0.000 2.491 226 G HA2 0.341 4.301 3.960 0.000 0.000 0.238 226 G HA3 0.341 4.301 3.960 0.000 0.000 0.238 226 G C -0.460 174.216 174.900 -0.373 0.000 1.277 226 G CA -0.289 44.691 45.100 -0.201 0.000 0.851 226 G HN 0.352 nan 8.290 nan 0.000 0.573 227 V N 2.033 121.411 119.914 -0.894 0.000 2.513 227 V HA 0.509 4.629 4.120 0.000 0.000 0.299 227 V C -0.861 174.725 176.094 -0.846 0.000 1.035 227 V CA -0.604 61.133 62.300 -0.939 0.000 0.889 227 V CB 1.084 31.776 31.823 -1.884 0.000 0.988 227 V HN 0.628 nan 8.190 nan 0.000 0.440 228 Y N 0.461 120.587 120.300 -0.291 0.000 2.536 228 Y HA 0.498 5.048 4.550 0.000 0.000 0.347 228 Y C 0.697 176.574 175.900 -0.038 0.000 1.000 228 Y CA -0.995 57.032 58.100 -0.122 0.000 1.051 228 Y CB 1.751 40.157 38.460 -0.090 0.000 1.259 228 Y HN 0.519 nan 8.280 nan 0.000 0.468 229 T N 1.935 116.587 114.554 0.163 0.000 2.834 229 T HA 0.082 4.432 4.350 0.000 0.000 0.298 229 T C 0.028 174.827 174.700 0.165 0.000 0.966 229 T CA -0.475 61.712 62.100 0.146 0.000 1.141 229 T CB 0.077 68.987 68.868 0.071 0.000 0.905 229 T HN 0.371 nan 8.240 nan 0.000 0.535 230 K N 3.873 124.386 120.400 0.188 0.000 2.167 230 K HA 0.191 4.511 4.320 0.000 0.000 0.275 230 K C 1.070 177.807 176.600 0.229 0.000 1.103 230 K CA -0.260 56.115 56.287 0.148 0.000 0.963 230 K CB -0.320 32.232 32.500 0.087 0.000 1.243 230 K HN 0.389 nan 8.250 nan 0.000 0.407 231 V N 3.255 123.284 119.914 0.191 0.000 2.568 231 V HA -0.349 3.771 4.120 0.000 0.000 0.253 231 V C 2.186 178.401 176.094 0.202 0.000 1.072 231 V CA 1.846 64.290 62.300 0.239 0.000 1.084 231 V CB -1.059 30.840 31.823 0.126 0.000 0.676 231 V HN 1.016 nan 8.190 nan 0.000 0.469 232 c N 0.010 118.665 118.600 0.092 0.000 2.430 232 c HA -0.022 4.548 4.570 0.000 0.000 0.288 232 c C 2.083 176.165 174.090 -0.013 0.000 1.448 232 c CA 0.450 56.801 56.329 0.036 0.000 1.784 232 c CB -1.670 40.842 42.510 0.004 0.000 1.776 232 c HN 0.563 nan 8.230 nan 0.000 0.547 233 N N -0.281 118.366 118.700 -0.088 0.000 2.412 233 N HA 0.115 4.855 4.740 0.000 0.000 0.184 233 N C 0.396 175.613 175.510 -0.489 0.000 1.101 233 N CA 0.723 53.569 53.050 -0.341 0.000 0.881 233 N CB -0.220 37.932 38.487 -0.558 0.000 0.969 233 N HN 0.774 nan 8.380 nan 0.000 0.459 234 Y N -1.336 119.019 120.300 0.090 0.000 2.641 234 Y HA 0.274 4.824 4.550 -0.000 0.000 0.248 234 Y C 1.704 177.734 175.900 0.217 0.000 1.170 234 Y CA -0.285 57.934 58.100 0.198 0.000 1.201 234 Y CB 0.205 38.808 38.460 0.239 0.000 1.232 234 Y HN -0.221 nan 8.280 nan 0.000 0.537 235 V N 0.218 120.259 119.914 0.212 0.000 2.287 235 V HA -0.307 3.813 4.120 0.000 0.000 0.248 235 V C 1.767 177.923 176.094 0.103 0.000 1.053 235 V CA 2.335 64.713 62.300 0.130 0.000 1.027 235 V CB -0.219 31.641 31.823 0.061 0.000 0.646 235 V HN 0.399 nan 8.190 nan 0.000 0.447 236 D N -1.381 119.085 120.400 0.110 0.000 2.117 236 D HA -0.213 4.427 4.640 0.000 0.000 0.197 236 D C 1.763 178.128 176.300 0.107 0.000 0.987 236 D CA 1.499 55.546 54.000 0.078 0.000 0.829 236 D CB -0.292 40.552 40.800 0.074 0.000 0.961 236 D HN 0.674 nan 8.370 nan 0.000 0.460 237 W N 1.832 123.167 121.300 0.058 0.000 2.358 237 W HA -0.124 4.536 4.660 -0.000 0.000 0.303 237 W C 2.058 178.579 176.519 0.004 0.000 1.208 237 W CA 1.078 58.461 57.345 0.064 0.000 1.274 237 W CB -0.448 29.132 29.460 0.200 0.000 1.138 237 W HN -0.131 nan 8.180 nan 0.000 0.515 238 I N 0.521 121.061 120.570 -0.050 0.000 2.142 238 I HA -0.377 3.793 4.170 0.000 0.000 0.240 238 I C 2.599 178.449 176.117 -0.445 0.000 1.078 238 I CA 1.892 62.979 61.300 -0.355 0.000 1.343 238 I CB -0.768 37.189 38.000 -0.072 0.000 1.046 238 I HN 0.073 nan 8.210 nan 0.000 0.405 239 Q N 0.351 119.997 119.800 -0.256 0.000 2.084 239 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 239 Q C 1.816 177.648 176.000 -0.280 0.000 0.978 239 Q CA 1.578 57.232 55.803 -0.248 0.000 0.844 239 Q CB -0.163 28.494 28.738 -0.135 0.000 0.898 239 Q HN 0.479 nan 8.270 nan 0.000 0.426 240 D N -0.111 120.139 120.400 -0.251 0.000 2.117 240 D HA -0.110 4.530 4.640 0.000 0.000 0.197 240 D C 1.851 177.958 176.300 -0.322 0.000 0.987 240 D CA 1.441 55.307 54.000 -0.223 0.000 0.829 240 D CB -0.306 40.408 40.800 -0.144 0.000 0.961 240 D HN 0.178 nan 8.370 nan 0.000 0.460 241 T N 0.885 115.115 114.554 -0.539 0.000 2.777 241 T HA -0.028 4.322 4.350 0.000 0.000 0.266 241 T C 2.236 176.582 174.700 -0.590 0.000 1.040 241 T CA 0.437 62.177 62.100 -0.600 0.000 1.141 241 T CB -0.130 68.150 68.868 -0.980 0.000 0.868 241 T HN 0.132 nan 8.240 nan 0.000 0.444 242 I N 1.352 121.447 120.570 -0.792 0.000 2.179 242 I HA -0.179 3.991 4.170 0.000 0.000 0.242 242 I C 2.867 178.760 176.117 -0.374 0.000 1.088 242 I CA 1.188 61.916 61.300 -0.954 0.000 1.357 242 I CB -0.405 36.999 38.000 -0.992 0.000 1.051 242 I HN 0.187 nan 8.210 nan 0.000 0.409 243 A N 0.326 122.984 122.820 -0.271 0.000 2.070 243 A HA -0.027 4.293 4.320 0.000 0.000 0.220 243 A C 2.275 179.815 177.584 -0.073 0.000 1.159 243 A CA 1.638 53.598 52.037 -0.129 0.000 0.656 243 A CB -0.541 18.390 19.000 -0.116 0.000 0.800 243 A HN 0.455 nan 8.150 nan 0.000 0.453 244 A N -1.170 121.592 122.820 -0.096 0.000 2.238 244 A HA 0.247 4.567 4.320 0.000 0.000 0.210 244 A C 0.791 178.386 177.584 0.018 0.000 1.179 244 A CA -0.104 51.908 52.037 -0.042 0.000 0.827 244 A CB -0.011 18.951 19.000 -0.064 0.000 0.856 244 A HN 0.501 nan 8.150 nan 0.000 0.488 245 N N 0.000 118.746 118.700 0.076 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.167 53.050 0.195 0.000 0.885 245 N CB 0.000 38.683 38.487 0.326 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667