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 3gtv_1_I DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGCTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAG KDGVANVSIE DATA SEQUENCE DRVISLSGEH SIIGRTMVVH EKQDDLGKGG NEESTKTGNA GSRLACGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.623 177.584 0.064 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.039 19.000 0.065 0.000 0.831 2 T N 2.309 116.902 114.554 0.065 0.000 2.901 2 T HA 0.434 4.774 4.350 -0.016 0.000 0.301 2 T C 0.140 174.894 174.700 0.089 0.000 1.012 2 T CA 0.382 62.519 62.100 0.062 0.000 1.135 2 T CB 0.569 69.466 68.868 0.049 0.000 0.936 2 T HN 0.555 nan 8.240 nan 0.000 0.539 3 K N 1.116 121.564 120.400 0.080 0.000 2.259 3 K HA 0.789 5.099 4.320 -0.016 0.000 0.249 3 K C -0.588 176.054 176.600 0.070 0.000 0.942 3 K CA -0.525 55.823 56.287 0.102 0.000 0.816 3 K CB 2.139 34.699 32.500 0.101 0.000 1.155 3 K HN 0.736 nan 8.250 nan 0.000 0.428 4 A N 1.127 124.009 122.820 0.103 0.000 2.532 4 A HA 0.882 5.192 4.320 -0.016 0.000 0.290 4 A C -1.551 176.145 177.584 0.187 0.000 1.143 4 A CA -0.744 51.331 52.037 0.062 0.000 0.728 4 A CB 1.808 20.739 19.000 -0.114 0.000 1.317 4 A HN 0.448 nan 8.150 nan 0.000 0.414 5 V N -1.227 118.771 119.914 0.140 0.000 3.216 5 V HA 0.719 4.830 4.120 -0.016 0.000 0.302 5 V C -1.645 174.545 176.094 0.160 0.000 1.286 5 V CA -0.095 62.297 62.300 0.153 0.000 1.048 5 V CB 2.006 33.844 31.823 0.026 0.000 1.081 5 V HN 1.864 nan 8.190 nan 0.000 0.442 6 C N 4.242 123.632 119.300 0.151 0.000 2.817 6 C HA 0.689 5.139 4.460 -0.016 0.000 0.385 6 C C -1.156 173.864 174.990 0.051 0.000 1.050 6 C CA -0.353 58.740 59.018 0.124 0.000 1.245 6 C CB 0.394 28.297 27.740 0.272 0.000 1.706 6 C HN 0.830 nan 8.230 nan 0.000 0.488 7 V N 7.453 127.379 119.914 0.021 0.000 2.383 7 V HA 0.400 4.511 4.120 -0.016 0.000 0.275 7 V C 0.182 176.278 176.094 0.003 0.000 1.036 7 V CA -0.198 62.104 62.300 0.003 0.000 0.889 7 V CB 1.327 33.147 31.823 -0.006 0.000 0.985 7 V HN 0.744 nan 8.190 nan 0.000 0.459 8 L N 5.885 127.110 121.223 0.003 0.000 2.292 8 L HA 0.629 4.960 4.340 -0.016 0.000 0.284 8 L C 0.001 176.862 176.870 -0.016 0.000 1.065 8 L CA -0.382 54.456 54.840 -0.003 0.000 0.806 8 L CB 1.014 43.080 42.059 0.012 0.000 1.175 8 L HN 0.591 nan 8.230 nan 0.000 0.431 9 K N 1.331 121.717 120.400 -0.024 0.000 2.536 9 K HA 0.833 5.143 4.320 -0.016 0.000 0.269 9 K C -0.515 176.065 176.600 -0.034 0.000 0.965 9 K CA -0.757 55.514 56.287 -0.026 0.000 0.860 9 K CB 2.727 35.214 32.500 -0.021 0.000 1.423 9 K HN 0.744 nan 8.250 nan 0.000 0.438 10 G N -0.191 108.590 108.800 -0.031 0.000 2.619 10 G HA2 0.129 4.080 3.960 -0.016 0.000 0.305 10 G HA3 0.129 4.080 3.960 -0.016 0.000 0.305 10 G C -0.688 174.197 174.900 -0.025 0.000 1.330 10 G CA -0.521 44.559 45.100 -0.034 0.000 0.789 10 G HN 0.495 nan 8.290 nan 0.000 0.487 11 D N -0.373 120.014 120.400 -0.022 0.000 2.309 11 D HA 0.108 4.739 4.640 -0.016 0.000 0.212 11 D C 1.430 177.723 176.300 -0.012 0.000 0.968 11 D CA 1.577 55.568 54.000 -0.015 0.000 0.882 11 D CB 0.300 41.094 40.800 -0.011 0.000 0.918 11 D HN 0.513 nan 8.370 nan 0.000 0.503 12 G N 0.017 108.808 108.800 -0.015 0.000 3.259 12 G HA2 0.330 4.281 3.960 -0.016 0.000 0.178 12 G HA3 0.330 4.281 3.960 -0.016 0.000 0.178 12 G C -1.757 173.133 174.900 -0.016 0.000 1.129 12 G CA -0.502 44.591 45.100 -0.012 0.000 0.816 12 G HN -0.087 nan 8.290 nan 0.000 0.634 13 P HA 0.174 nan 4.420 nan 0.000 0.227 13 P C 0.319 177.602 177.300 -0.029 0.000 1.161 13 P CA 0.146 63.234 63.100 -0.019 0.000 0.788 13 P CB 0.109 31.799 31.700 -0.016 0.000 0.822 14 V N 2.655 122.546 119.914 -0.037 0.000 2.508 14 V HA 0.181 4.292 4.120 -0.016 0.000 0.281 14 V C 0.385 176.455 176.094 -0.040 0.000 1.041 14 V CA 0.109 62.378 62.300 -0.051 0.000 1.016 14 V CB -0.138 31.642 31.823 -0.071 0.000 0.984 14 V HN 0.260 nan 8.190 nan 0.000 0.478 15 Q N 3.766 123.544 119.800 -0.037 0.000 2.391 15 Q HA 0.828 5.159 4.340 -0.016 0.000 0.279 15 Q C -0.582 175.401 176.000 -0.028 0.000 1.028 15 Q CA -0.843 54.943 55.803 -0.028 0.000 0.836 15 Q CB 2.708 31.432 28.738 -0.023 0.000 1.414 15 Q HN 0.797 nan 8.270 nan 0.000 0.397 16 G N 0.913 109.700 108.800 -0.021 0.000 2.550 16 G HA2 0.587 4.537 3.960 -0.016 0.000 0.293 16 G HA3 0.587 4.537 3.960 -0.016 0.000 0.293 16 G C -1.671 173.215 174.900 -0.023 0.000 1.402 16 G CA -0.879 44.206 45.100 -0.024 0.000 0.784 16 G HN 0.565 nan 8.290 nan 0.000 0.482 17 I N 1.141 121.685 120.570 -0.043 0.000 2.439 17 I HA 0.374 4.534 4.170 -0.016 0.000 0.285 17 I C -0.858 175.180 176.117 -0.132 0.000 1.021 17 I CA -0.737 60.523 61.300 -0.067 0.000 1.091 17 I CB 1.826 39.785 38.000 -0.069 0.000 1.242 17 I HN 0.129 nan 8.210 nan 0.000 0.439 18 I N 5.609 126.092 120.570 -0.144 0.000 2.404 18 I HA 0.377 4.538 4.170 -0.016 0.000 0.293 18 I C -0.191 175.601 176.117 -0.542 0.000 0.992 18 I CA -0.503 60.606 61.300 -0.319 0.000 1.149 18 I CB 1.527 39.417 38.000 -0.182 0.000 1.315 18 I HN 0.548 nan 8.210 nan 0.000 0.446 19 N N 5.832 123.982 118.700 -0.917 0.000 2.417 19 N HA 0.592 5.322 4.740 -0.016 0.000 0.300 19 N C -1.220 173.626 175.510 -1.107 0.000 1.102 19 N CA -0.289 52.135 53.050 -1.044 0.000 0.886 19 N CB 2.271 39.689 38.487 -1.781 0.000 1.203 19 N HN 0.214 nan 8.380 nan 0.000 0.496 20 F N 0.101 119.830 119.950 -0.369 0.000 2.551 20 F HA 0.430 4.948 4.527 -0.015 0.000 0.316 20 F C 0.426 176.247 175.800 0.036 0.000 1.089 20 F CA -0.767 57.178 58.000 -0.092 0.000 0.915 20 F CB 2.035 41.015 39.000 -0.034 0.000 1.186 20 F HN 0.296 nan 8.300 nan 0.000 0.456 21 E N 1.807 122.226 120.200 0.364 0.000 2.321 21 E HA 0.298 4.639 4.350 -0.016 0.000 0.278 21 E C -1.890 174.852 176.600 0.236 0.000 0.902 21 E CA -0.687 55.904 56.400 0.318 0.000 0.758 21 E CB 2.221 32.182 29.700 0.434 0.000 1.213 21 E HN 0.757 nan 8.360 nan 0.000 0.426 22 Q N 4.536 124.437 119.800 0.169 0.000 2.414 22 Q HA 0.233 4.564 4.340 -0.016 0.000 0.256 22 Q C 0.200 176.256 176.000 0.095 0.000 0.974 22 Q CA -0.534 55.344 55.803 0.126 0.000 0.723 22 Q CB 0.985 29.789 28.738 0.109 0.000 1.281 22 Q HN 0.481 nan 8.270 nan 0.000 0.470 23 K N 1.133 121.583 120.400 0.083 0.000 2.026 23 K HA -0.051 4.259 4.320 -0.016 0.000 0.208 23 K C 0.145 176.775 176.600 0.049 0.000 1.048 23 K CA 1.224 57.547 56.287 0.061 0.000 0.929 23 K CB 0.250 32.779 32.500 0.048 0.000 0.713 23 K HN 0.559 nan 8.250 nan 0.000 0.439 24 E N 0.222 120.449 120.200 0.046 0.000 2.227 24 E HA 0.079 4.419 4.350 -0.016 0.000 0.268 24 E C 0.716 177.339 176.600 0.038 0.000 0.990 24 E CA -0.159 56.263 56.400 0.036 0.000 0.856 24 E CB 1.706 31.424 29.700 0.030 0.000 1.159 24 E HN -0.075 nan 8.360 nan 0.000 0.401 25 S N 1.401 117.119 115.700 0.030 0.000 2.402 25 S HA -0.090 4.370 4.470 -0.016 0.000 0.229 25 S C 0.745 175.361 174.600 0.027 0.000 1.021 25 S CA 0.998 59.215 58.200 0.028 0.000 0.974 25 S CB 0.059 63.271 63.200 0.020 0.000 0.800 25 S HN 0.361 nan 8.310 nan 0.000 0.484 26 N N 1.088 119.802 118.700 0.023 0.000 2.338 26 N HA 0.256 4.987 4.740 -0.016 0.000 0.251 26 N C 0.170 175.697 175.510 0.027 0.000 1.199 26 N CA 0.115 53.176 53.050 0.019 0.000 0.879 26 N CB 0.980 39.471 38.487 0.007 0.000 1.159 26 N HN 0.404 nan 8.380 nan 0.000 0.514 27 G N 1.093 109.916 108.800 0.038 0.000 2.547 27 G HA2 0.444 4.395 3.960 -0.016 0.000 0.291 27 G HA3 0.444 4.395 3.960 -0.016 0.000 0.291 27 G C -2.654 172.282 174.900 0.060 0.000 1.211 27 G CA -0.825 44.302 45.100 0.045 0.000 0.950 27 G HN -0.054 nan 8.290 nan 0.000 0.504 28 P HA 0.285 nan 4.420 nan 0.000 0.274 28 P C -0.468 176.897 177.300 0.108 0.000 1.237 28 P CA -0.478 62.671 63.100 0.081 0.000 0.793 28 P CB 1.161 32.903 31.700 0.070 0.000 0.977 29 V N 2.636 122.631 119.914 0.135 0.000 2.407 29 V HA 0.222 4.332 4.120 -0.016 0.000 0.278 29 V C 0.606 176.819 176.094 0.198 0.000 1.037 29 V CA -0.429 61.980 62.300 0.181 0.000 0.900 29 V CB 0.798 32.750 31.823 0.214 0.000 0.983 29 V HN 0.435 nan 8.190 nan 0.000 0.459 30 K N 4.159 124.696 120.400 0.230 0.000 2.285 30 K HA 0.502 4.813 4.320 -0.016 0.000 0.286 30 K C -1.131 175.670 176.600 0.336 0.000 1.072 30 K CA -0.338 56.105 56.287 0.260 0.000 0.913 30 K CB 1.112 33.760 32.500 0.247 0.000 1.067 30 K HN 0.531 nan 8.250 nan 0.000 0.479 31 V N 6.097 126.153 119.914 0.236 0.000 2.357 31 V HA 0.469 4.579 4.120 -0.016 0.000 0.284 31 V C -0.843 175.338 176.094 0.144 0.000 1.018 31 V CA -0.671 61.659 62.300 0.051 0.000 0.841 31 V CB 0.140 32.003 31.823 0.067 0.000 0.991 31 V HN 0.871 nan 8.190 nan 0.000 0.437 32 W N 3.889 125.072 121.300 -0.195 0.000 3.217 32 W HA 0.921 5.572 4.660 -0.014 0.000 0.323 32 W C -0.180 176.249 176.519 -0.150 0.000 1.216 32 W CA -0.101 57.160 57.345 -0.141 0.000 1.194 32 W CB 1.374 30.781 29.460 -0.089 0.000 1.397 32 W HN 0.938 nan 8.180 nan 0.000 0.537 33 G N 0.615 109.401 108.800 -0.024 0.000 2.360 33 G HA2 0.443 4.394 3.960 -0.016 0.000 0.276 33 G HA3 0.443 4.394 3.960 -0.016 0.000 0.276 33 G C -1.669 173.203 174.900 -0.046 0.000 1.256 33 G CA -0.269 44.770 45.100 -0.102 0.000 0.890 33 G HN 1.125 nan 8.290 nan 0.000 0.486 34 S N -0.717 114.946 115.700 -0.062 0.000 2.557 34 S HA 0.745 5.206 4.470 -0.016 0.000 0.291 34 S C -0.925 173.638 174.600 -0.063 0.000 1.116 34 S CA -0.702 57.467 58.200 -0.052 0.000 0.992 34 S CB 0.886 64.072 63.200 -0.023 0.000 1.028 34 S HN 0.701 nan 8.310 nan 0.000 0.484 35 I N 5.626 126.150 120.570 -0.076 0.000 2.420 35 I HA 0.379 4.539 4.170 -0.016 0.000 0.282 35 I C 0.114 176.190 176.117 -0.068 0.000 1.019 35 I CA -0.768 60.489 61.300 -0.070 0.000 1.130 35 I CB 1.509 39.456 38.000 -0.089 0.000 1.262 35 I HN 0.618 nan 8.210 nan 0.000 0.454 36 K N 4.028 124.397 120.400 -0.052 0.000 2.090 36 K HA 0.728 5.038 4.320 -0.016 0.000 0.249 36 K C 0.746 177.314 176.600 -0.053 0.000 0.995 36 K CA 0.006 56.266 56.287 -0.046 0.000 0.914 36 K CB 1.540 34.022 32.500 -0.030 0.000 1.057 36 K HN 0.716 nan 8.250 nan 0.000 0.462 37 G N 0.398 109.171 108.800 -0.044 0.000 2.157 37 G HA2 -0.210 3.741 3.960 -0.016 0.000 0.248 37 G HA3 -0.210 3.741 3.960 -0.016 0.000 0.248 37 G C -0.173 174.692 174.900 -0.058 0.000 0.979 37 G CA 0.104 45.179 45.100 -0.042 0.000 0.650 37 G HN 0.419 nan 8.290 nan 0.000 0.529 38 L N 1.470 122.642 121.223 -0.084 0.000 2.421 38 L HA 0.598 4.929 4.340 -0.016 0.000 0.263 38 L C 1.541 178.410 176.870 -0.002 0.000 1.122 38 L CA -0.299 54.457 54.840 -0.139 0.000 0.804 38 L CB 1.039 42.921 42.059 -0.295 0.000 1.150 38 L HN 0.341 nan 8.230 nan 0.000 0.457 39 T N -1.950 112.663 114.554 0.099 0.000 2.868 39 T HA 0.131 4.472 4.350 -0.016 0.000 0.292 39 T C -0.056 174.788 174.700 0.240 0.000 1.028 39 T CA -0.802 61.400 62.100 0.170 0.000 1.059 39 T CB 1.076 70.056 68.868 0.186 0.000 0.991 39 T HN 0.610 nan 8.240 nan 0.000 0.531 40 E N 0.462 120.735 120.200 0.121 0.000 2.384 40 E HA 0.443 4.784 4.350 -0.016 0.000 0.266 40 E C 0.666 177.297 176.600 0.052 0.000 1.012 40 E CA 0.534 56.986 56.400 0.086 0.000 0.901 40 E CB -0.336 29.389 29.700 0.042 0.000 0.967 40 E HN 1.098 nan 8.360 nan 0.000 0.435 41 G N 2.548 111.367 108.800 0.031 0.000 2.318 41 G HA2 -0.101 3.849 3.960 -0.016 0.000 0.367 41 G HA3 -0.101 3.849 3.960 -0.016 0.000 0.367 41 G C -1.231 173.611 174.900 -0.097 0.000 1.260 41 G CA -0.657 44.411 45.100 -0.053 0.000 1.055 41 G HN 0.526 nan 8.290 nan 0.000 0.484 42 L N 1.285 122.403 121.223 -0.176 0.000 2.307 42 L HA 0.613 4.943 4.340 -0.016 0.000 0.282 42 L C -0.100 176.602 176.870 -0.280 0.000 1.051 42 L CA -0.862 53.903 54.840 -0.126 0.000 0.804 42 L CB 1.500 43.527 42.059 -0.053 0.000 1.197 42 L HN 0.540 nan 8.230 nan 0.000 0.431 43 H N 1.703 120.798 119.070 0.041 0.000 2.609 43 H HA 0.232 4.778 4.556 -0.016 0.000 0.344 43 H C 0.068 175.459 175.328 0.105 0.000 1.040 43 H CA -0.697 55.401 56.048 0.083 0.000 1.216 43 H CB 2.095 31.902 29.762 0.075 0.000 1.529 43 H HN 0.789 nan 8.280 nan 0.000 0.519 44 G N 1.768 110.712 108.800 0.240 0.000 2.368 44 G HA2 0.088 4.039 3.960 -0.016 0.000 0.233 44 G HA3 0.088 4.039 3.960 -0.016 0.000 0.233 44 G C -0.858 174.076 174.900 0.057 0.000 1.267 44 G CA 0.233 45.401 45.100 0.113 0.000 0.873 44 G HN 0.423 nan 8.290 nan 0.000 0.539 45 F N 2.741 122.332 119.950 -0.599 0.000 2.828 45 F HA 0.451 4.969 4.527 -0.015 0.000 0.355 45 F C -0.490 175.048 175.800 -0.437 0.000 1.200 45 F CA -0.953 56.854 58.000 -0.322 0.000 1.062 45 F CB 1.050 39.980 39.000 -0.116 0.000 1.351 45 F HN 0.621 nan 8.300 nan 0.000 0.504 46 H N 2.649 121.675 119.070 -0.074 0.000 2.821 46 H HA 0.665 5.211 4.556 -0.016 0.000 0.373 46 H C -1.112 174.194 175.328 -0.037 0.000 1.165 46 H CA -1.368 54.623 56.048 -0.095 0.000 1.154 46 H CB 2.064 31.680 29.762 -0.244 0.000 1.765 46 H HN 0.183 nan 8.280 nan 0.000 0.549 47 V N 2.920 122.895 119.914 0.101 0.000 2.408 47 V HA 0.095 4.206 4.120 -0.016 0.000 0.267 47 V C 0.304 176.508 176.094 0.183 0.000 1.047 47 V CA -0.354 62.014 62.300 0.113 0.000 0.937 47 V CB -0.125 31.742 31.823 0.074 0.000 0.999 47 V HN 0.731 nan 8.190 nan 0.000 0.472 48 H N 2.763 121.856 119.070 0.038 0.000 2.488 48 H HA 0.226 4.772 4.556 -0.017 0.000 0.347 48 H C 0.879 176.141 175.328 -0.110 0.000 1.174 48 H CA -0.445 55.631 56.048 0.046 0.000 1.307 48 H CB 2.187 31.997 29.762 0.080 0.000 1.517 48 H HN 0.724 nan 8.280 nan 0.000 0.554 49 E N 1.855 121.975 120.200 -0.135 0.000 2.077 49 E HA -0.118 4.222 4.350 -0.016 0.000 0.193 49 E C -0.473 175.747 176.600 -0.633 0.000 0.989 49 E CA 1.087 57.185 56.400 -0.504 0.000 0.800 49 E CB 0.277 29.459 29.700 -0.864 0.000 0.746 49 E HN 0.244 nan 8.360 nan 0.000 0.452 50 F N -0.845 119.102 119.950 -0.005 0.000 2.458 50 F HA 0.393 4.917 4.527 -0.005 0.000 0.336 50 F C 0.937 176.708 175.800 -0.048 0.000 1.114 50 F CA -0.826 57.153 58.000 -0.037 0.000 0.987 50 F CB 1.835 40.829 39.000 -0.010 0.000 1.130 50 F HN -0.176 nan 8.300 nan 0.000 0.458 51 G N 1.215 110.084 108.800 0.114 0.000 3.471 51 G HA2 0.068 4.019 3.960 -0.016 0.000 0.254 51 G HA3 0.068 4.019 3.960 -0.016 0.000 0.254 51 G C -0.668 174.256 174.900 0.041 0.000 1.199 51 G CA -0.069 45.050 45.100 0.031 0.000 1.683 51 G HN 0.495 nan 8.290 nan 0.000 0.625 52 D N 0.192 120.637 120.400 0.075 0.000 2.453 52 D HA 0.118 4.749 4.640 -0.016 0.000 0.238 52 D C 0.067 176.379 176.300 0.020 0.000 1.088 52 D CA -0.781 53.239 54.000 0.033 0.000 0.854 52 D CB 1.020 41.828 40.800 0.014 0.000 1.076 52 D HN 0.028 nan 8.370 nan 0.000 0.533 53 N N 2.149 120.848 118.700 -0.002 0.000 2.321 53 N HA -0.017 4.713 4.740 -0.016 0.000 0.242 53 N C 1.095 176.597 175.510 -0.014 0.000 1.141 53 N CA 0.180 53.224 53.050 -0.010 0.000 0.864 53 N CB 0.250 38.727 38.487 -0.017 0.000 1.100 53 N HN 0.393 nan 8.380 nan 0.000 0.510 54 T N -4.121 110.424 114.554 -0.015 0.000 3.023 54 T HA 0.129 4.469 4.350 -0.016 0.000 0.266 54 T C 1.104 175.794 174.700 -0.017 0.000 1.093 54 T CA 0.702 62.790 62.100 -0.019 0.000 1.129 54 T CB 0.068 68.920 68.868 -0.026 0.000 0.899 54 T HN 0.123 nan 8.240 nan 0.000 0.491 55 A N 0.225 123.037 122.820 -0.013 0.000 2.631 55 A HA 0.761 5.071 4.320 -0.016 0.000 0.294 55 A C 1.163 178.742 177.584 -0.009 0.000 1.156 55 A CA 0.041 52.071 52.037 -0.010 0.000 0.963 55 A CB -0.566 18.429 19.000 -0.008 0.000 1.202 55 A HN 1.185 nan 8.150 nan 0.000 0.523 56 G N -1.076 107.716 108.800 -0.013 0.000 2.542 56 G HA2 -0.264 3.687 3.960 -0.016 0.000 0.235 56 G HA3 -0.264 3.687 3.960 -0.016 0.000 0.235 56 G C 0.908 175.793 174.900 -0.025 0.000 1.286 56 G CA -0.167 44.922 45.100 -0.019 0.000 0.904 56 G HN 0.694 nan 8.290 nan 0.000 0.577 57 C N 0.527 119.804 119.300 -0.039 0.000 2.456 57 C HA 0.147 4.598 4.460 -0.016 0.000 0.279 57 C C 3.115 178.078 174.990 -0.044 0.000 1.427 57 C CA 1.892 60.868 59.018 -0.070 0.000 1.778 57 C CB -1.549 26.123 27.740 -0.113 0.000 1.842 57 C HN 0.835 nan 8.230 nan 0.000 0.531 58 T N 1.386 115.937 114.554 -0.006 0.000 2.821 58 T HA -0.133 4.208 4.350 -0.016 0.000 0.267 58 T C 1.852 176.587 174.700 0.059 0.000 1.046 58 T CA 1.882 64.000 62.100 0.030 0.000 1.139 58 T CB -0.332 68.551 68.868 0.025 0.000 0.871 58 T HN 0.748 nan 8.240 nan 0.000 0.454 59 S N 1.518 117.244 115.700 0.043 0.000 2.607 59 S HA 0.278 4.738 4.470 -0.016 0.000 0.224 59 S C 2.162 176.842 174.600 0.135 0.000 0.969 59 S CA 0.396 58.631 58.200 0.059 0.000 0.927 59 S CB -0.376 62.832 63.200 0.013 0.000 0.772 59 S HN 0.493 nan 8.310 nan 0.000 0.533 60 A N 1.583 124.482 122.820 0.132 0.000 2.121 60 A HA 0.454 4.764 4.320 -0.016 0.000 0.218 60 A C 1.649 179.430 177.584 0.327 0.000 1.154 60 A CA 0.816 52.964 52.037 0.184 0.000 0.679 60 A CB -1.308 17.714 19.000 0.037 0.000 0.795 60 A HN 1.380 nan 8.150 nan 0.000 0.458 61 G N -1.223 107.780 108.800 0.339 0.000 2.593 61 G HA2 -0.132 3.818 3.960 -0.016 0.000 0.237 61 G HA3 -0.132 3.818 3.960 -0.016 0.000 0.237 61 G C -2.778 172.268 174.900 0.244 0.000 1.312 61 G CA -0.181 45.119 45.100 0.334 0.000 0.896 61 G HN 0.504 nan 8.290 nan 0.000 0.574 62 P HA 0.396 nan 4.420 nan 0.000 0.284 62 P C -0.187 176.924 177.300 -0.316 0.000 1.292 62 P CA -0.670 62.331 63.100 -0.164 0.000 0.800 62 P CB 0.203 31.778 31.700 -0.209 0.000 1.188 63 H N -0.921 117.800 119.070 -0.581 0.000 3.034 63 H HA -0.025 4.521 4.556 -0.016 0.000 0.324 63 H C 0.045 175.161 175.328 -0.353 0.000 1.015 63 H CA -0.607 55.103 56.048 -0.563 0.000 1.429 63 H CB -0.211 29.268 29.762 -0.472 0.000 1.429 63 H HN 0.277 nan 8.280 nan 0.000 0.585 64 F N 3.851 123.668 119.950 -0.222 0.000 2.571 64 F HA -0.061 4.457 4.527 -0.014 0.000 0.390 64 F C 0.231 175.908 175.800 -0.205 0.000 1.043 64 F CA -0.320 57.545 58.000 -0.225 0.000 1.164 64 F CB -0.206 38.691 39.000 -0.172 0.000 1.049 64 F HN 0.500 nan 8.300 nan 0.000 0.552 65 N N 8.059 126.489 118.700 -0.450 0.000 2.687 65 N HA 0.310 5.040 4.740 -0.016 0.000 0.275 65 N C -2.117 173.163 175.510 -0.383 0.000 1.789 65 N CA -1.532 51.264 53.050 -0.423 0.000 0.806 65 N CB 0.518 38.803 38.487 -0.336 0.000 1.256 65 N HN 0.244 nan 8.380 nan 0.000 0.500 66 P HA -0.029 nan 4.420 nan 0.000 0.225 66 P C 0.824 178.028 177.300 -0.161 0.000 1.148 66 P CA 0.768 63.673 63.100 -0.324 0.000 0.779 66 P CB 0.614 32.072 31.700 -0.402 0.000 0.780 67 L N -1.738 119.388 121.223 -0.162 0.000 2.664 67 L HA 0.195 4.525 4.340 -0.016 0.000 0.233 67 L C 0.384 177.230 176.870 -0.041 0.000 1.113 67 L CA 0.037 54.839 54.840 -0.063 0.000 0.896 67 L CB -0.292 41.747 42.059 -0.034 0.000 1.163 67 L HN -0.180 nan 8.230 nan 0.000 0.497 68 S N 0.705 116.376 115.700 -0.048 0.000 3.867 68 S HA -0.103 4.358 4.470 -0.016 0.000 0.334 68 S C 0.363 174.973 174.600 0.017 0.000 1.069 68 S CA 0.329 58.521 58.200 -0.014 0.000 0.977 68 S CB -1.043 62.149 63.200 -0.014 0.000 0.889 68 S HN 0.364 nan 8.310 nan 0.000 0.484 69 R N 1.014 121.540 120.500 0.044 0.000 2.549 69 R HA 0.520 4.851 4.340 -0.016 0.000 0.259 69 R C 0.610 176.946 176.300 0.059 0.000 1.095 69 R CA -0.562 55.554 56.100 0.027 0.000 1.148 69 R CB 0.485 30.774 30.300 -0.017 0.000 1.181 69 R HN 0.274 nan 8.270 nan 0.000 0.571 70 K N 0.450 120.818 120.400 -0.052 0.000 2.087 70 K HA 0.124 4.435 4.320 -0.016 0.000 0.255 70 K C -0.188 176.165 176.600 -0.412 0.000 0.988 70 K CA -0.583 55.644 56.287 -0.100 0.000 0.915 70 K CB 0.666 33.135 32.500 -0.052 0.000 1.043 70 K HN 0.434 nan 8.250 nan 0.000 0.457 71 H N -0.367 118.374 119.070 -0.549 0.000 2.928 71 H HA 0.240 4.787 4.556 -0.016 0.000 0.338 71 H C 0.004 175.147 175.328 -0.307 0.000 1.047 71 H CA 1.235 56.892 56.048 -0.651 0.000 1.435 71 H CB 0.522 30.157 29.762 -0.212 0.000 1.428 71 H HN 0.670 nan 8.280 nan 0.000 0.590 72 G N 1.868 110.128 108.800 -0.900 0.000 2.682 72 G HA2 0.485 4.435 3.960 -0.016 0.000 0.303 72 G HA3 0.485 4.435 3.960 -0.016 0.000 0.303 72 G C -0.383 174.212 174.900 -0.508 0.000 1.341 72 G CA -0.511 44.264 45.100 -0.542 0.000 0.784 72 G HN 0.893 nan 8.290 nan 0.000 0.497 73 G N -0.937 107.726 108.800 -0.227 0.000 2.562 73 G HA2 0.521 4.472 3.960 -0.016 0.000 0.275 73 G HA3 0.521 4.472 3.960 -0.016 0.000 0.275 73 G C -1.315 173.536 174.900 -0.081 0.000 1.196 73 G CA -0.906 44.127 45.100 -0.110 0.000 0.908 73 G HN 0.324 nan 8.290 nan 0.000 0.524 74 P HA -0.019 nan 4.420 nan 0.000 0.220 74 P C 1.294 178.594 177.300 0.001 0.000 1.148 74 P CA 1.014 64.118 63.100 0.007 0.000 0.803 74 P CB 0.285 32.012 31.700 0.045 0.000 0.782 75 K N -0.917 119.479 120.400 -0.006 0.000 2.374 75 K HA 0.156 4.467 4.320 -0.016 0.000 0.196 75 K C 0.128 176.717 176.600 -0.018 0.000 1.023 75 K CA 0.140 56.424 56.287 -0.004 0.000 1.103 75 K CB -0.336 32.165 32.500 0.002 0.000 0.848 75 K HN 0.218 nan 8.250 nan 0.000 0.528 76 D N 1.180 121.558 120.400 -0.037 0.000 2.329 76 D HA 0.072 4.703 4.640 -0.016 0.000 0.246 76 D C 1.254 177.527 176.300 -0.045 0.000 1.111 76 D CA -0.199 53.772 54.000 -0.048 0.000 0.941 76 D CB 1.215 41.969 40.800 -0.077 0.000 1.169 76 D HN -0.135 nan 8.370 nan 0.000 0.441 77 E N 0.212 120.388 120.200 -0.040 0.000 2.051 77 E HA -0.078 4.262 4.350 -0.016 0.000 0.189 77 E C -0.012 176.559 176.600 -0.050 0.000 0.979 77 E CA 0.732 57.111 56.400 -0.034 0.000 0.803 77 E CB 0.267 29.952 29.700 -0.025 0.000 0.761 77 E HN 0.354 nan 8.360 nan 0.000 0.451 78 E N 1.833 121.993 120.200 -0.066 0.000 2.003 78 E HA 0.084 4.425 4.350 -0.016 0.000 0.279 78 E C -0.174 176.335 176.600 -0.152 0.000 1.132 78 E CA 0.154 56.499 56.400 -0.092 0.000 0.888 78 E CB 0.225 29.875 29.700 -0.084 0.000 1.056 78 E HN 0.211 nan 8.360 nan 0.000 0.399 79 R N 1.319 121.721 120.500 -0.164 0.000 2.680 79 R HA 0.420 4.751 4.340 -0.016 0.000 0.269 79 R C -0.665 175.525 176.300 -0.183 0.000 1.026 79 R CA -0.866 55.086 56.100 -0.247 0.000 0.889 79 R CB 0.854 31.046 30.300 -0.180 0.000 1.241 79 R HN 0.309 nan 8.270 nan 0.000 0.463 80 H N 0.365 119.370 119.070 -0.107 0.000 2.815 80 H HA 0.030 4.577 4.556 -0.014 0.000 0.350 80 H C 1.220 176.448 175.328 -0.166 0.000 1.080 80 H CA -0.416 55.557 56.048 -0.125 0.000 1.433 80 H CB 1.389 31.125 29.762 -0.043 0.000 1.432 80 H HN 0.318 nan 8.280 nan 0.000 0.592 81 V N 3.121 122.931 119.914 -0.174 0.000 2.363 81 V HA -0.302 3.808 4.120 -0.016 0.000 0.254 81 V C 2.344 178.408 176.094 -0.051 0.000 1.074 81 V CA 2.396 64.543 62.300 -0.254 0.000 1.069 81 V CB -0.784 30.613 31.823 -0.709 0.000 0.659 81 V HN 1.102 nan 8.190 nan 0.000 0.455 82 G N -0.795 108.013 108.800 0.013 0.000 2.679 82 G HA2 -0.102 3.849 3.960 -0.016 0.000 0.212 82 G HA3 -0.102 3.849 3.960 -0.016 0.000 0.212 82 G C 0.265 175.224 174.900 0.097 0.000 1.137 82 G CA 0.073 45.238 45.100 0.109 0.000 0.787 82 G HN 0.496 nan 8.290 nan 0.000 0.534 83 D N 0.755 121.209 120.400 0.090 0.000 2.416 83 D HA 0.182 4.813 4.640 -0.016 0.000 0.240 83 D C 1.082 177.456 176.300 0.123 0.000 1.250 83 D CA 0.035 54.106 54.000 0.119 0.000 0.967 83 D CB 1.057 41.826 40.800 -0.052 0.000 1.059 83 D HN 0.117 nan 8.370 nan 0.000 0.512 84 L N 1.370 122.694 121.223 0.168 0.000 2.653 84 L HA 0.205 4.535 4.340 -0.016 0.000 0.231 84 L C 1.602 178.575 176.870 0.173 0.000 1.153 84 L CA -0.197 54.743 54.840 0.166 0.000 0.933 84 L CB -0.329 41.859 42.059 0.215 0.000 1.175 84 L HN 0.547 nan 8.230 nan 0.000 0.473 85 G N 1.063 109.957 108.800 0.156 0.000 2.556 85 G HA2 -0.282 3.669 3.960 -0.016 0.000 0.283 85 G HA3 -0.282 3.669 3.960 -0.016 0.000 0.283 85 G C -0.062 174.908 174.900 0.115 0.000 1.177 85 G CA -0.276 44.906 45.100 0.136 0.000 0.978 85 G HN 0.329 nan 8.290 nan 0.000 0.554 86 N N 0.249 119.006 118.700 0.094 0.000 2.319 86 N HA 0.616 5.347 4.740 -0.016 0.000 0.305 86 N C 0.108 175.629 175.510 0.018 0.000 1.103 86 N CA 0.288 53.381 53.050 0.072 0.000 0.815 86 N CB 2.152 40.671 38.487 0.054 0.000 1.288 86 N HN 1.235 nan 8.380 nan 0.000 0.493 87 V N -1.271 118.631 119.914 -0.019 0.000 2.881 87 V HA 0.736 4.847 4.120 -0.016 0.000 0.316 87 V C -0.030 176.056 176.094 -0.012 0.000 1.070 87 V CA -0.475 61.756 62.300 -0.114 0.000 0.976 87 V CB 1.727 33.323 31.823 -0.377 0.000 1.038 87 V HN 0.544 nan 8.190 nan 0.000 0.446 88 T N 2.836 117.375 114.554 -0.026 0.000 2.786 88 T HA 0.777 5.117 4.350 -0.016 0.000 0.283 88 T C -0.048 174.666 174.700 0.023 0.000 0.992 88 T CA 0.098 62.206 62.100 0.014 0.000 0.954 88 T CB 1.175 70.040 68.868 -0.005 0.000 0.934 88 T HN 1.332 nan 8.240 nan 0.000 0.440 89 A N 2.795 125.662 122.820 0.080 0.000 2.301 89 A HA 0.832 5.142 4.320 -0.016 0.000 0.312 89 A C 0.805 178.413 177.584 0.040 0.000 1.182 89 A CA -0.581 51.490 52.037 0.057 0.000 0.826 89 A CB 0.545 19.604 19.000 0.099 0.000 1.134 89 A HN 0.916 nan 8.150 nan 0.000 0.501 90 G N 0.196 109.007 108.800 0.018 0.000 2.563 90 G HA2 0.378 4.329 3.960 -0.016 0.000 0.283 90 G HA3 0.378 4.329 3.960 -0.016 0.000 0.283 90 G C 0.467 175.377 174.900 0.018 0.000 1.309 90 G CA -0.596 44.512 45.100 0.014 0.000 1.022 90 G HN 0.758 nan 8.290 nan 0.000 0.501 91 K N -0.621 119.787 120.400 0.013 0.000 2.519 91 K HA -0.063 4.247 4.320 -0.016 0.000 0.196 91 K C 1.447 178.053 176.600 0.010 0.000 1.041 91 K CA 0.684 56.979 56.287 0.013 0.000 0.954 91 K CB 0.129 32.635 32.500 0.009 0.000 0.774 91 K HN 0.361 nan 8.250 nan 0.000 0.480 92 D N 0.441 120.845 120.400 0.007 0.000 2.178 92 D HA -0.110 4.520 4.640 -0.016 0.000 0.201 92 D C 1.419 177.720 176.300 0.002 0.000 0.980 92 D CA 1.522 55.524 54.000 0.002 0.000 0.842 92 D CB 0.010 40.809 40.800 -0.001 0.000 0.948 92 D HN 0.383 nan 8.370 nan 0.000 0.472 93 G N -0.568 108.236 108.800 0.007 0.000 2.179 93 G HA2 -0.260 3.690 3.960 -0.016 0.000 0.260 93 G HA3 -0.260 3.690 3.960 -0.016 0.000 0.260 93 G C 0.252 175.142 174.900 -0.016 0.000 0.977 93 G CA 0.519 45.620 45.100 0.002 0.000 0.641 93 G HN 0.336 nan 8.290 nan 0.000 0.533 94 V N 1.102 121.007 119.914 -0.014 0.000 2.347 94 V HA 0.743 4.854 4.120 -0.016 0.000 0.280 94 V C 0.668 176.744 176.094 -0.030 0.000 1.021 94 V CA -0.331 61.953 62.300 -0.027 0.000 0.847 94 V CB 1.467 33.277 31.823 -0.021 0.000 0.990 94 V HN 1.055 nan 8.190 nan 0.000 0.444 95 A N 4.977 127.765 122.820 -0.052 0.000 2.310 95 A HA 0.410 4.721 4.320 -0.016 0.000 0.300 95 A C 0.328 177.863 177.584 -0.081 0.000 1.269 95 A CA -0.418 51.577 52.037 -0.070 0.000 0.909 95 A CB -0.218 18.716 19.000 -0.110 0.000 1.144 95 A HN 0.794 nan 8.150 nan 0.000 0.540 96 N N 2.762 121.427 118.700 -0.058 0.000 2.482 96 N HA 0.186 4.916 4.740 -0.016 0.000 0.242 96 N C -0.504 174.968 175.510 -0.063 0.000 1.100 96 N CA -0.018 53.005 53.050 -0.045 0.000 0.946 96 N CB 1.415 39.892 38.487 -0.017 0.000 1.227 96 N HN 0.370 nan 8.380 nan 0.000 0.508 97 V N 1.560 121.413 119.914 -0.102 0.000 2.555 97 V HA 0.136 4.247 4.120 -0.016 0.000 0.286 97 V C 0.735 176.809 176.094 -0.032 0.000 1.044 97 V CA 0.090 62.295 62.300 -0.158 0.000 1.026 97 V CB 1.154 32.786 31.823 -0.318 0.000 0.981 97 V HN 0.577 nan 8.190 nan 0.000 0.480 98 S N 6.119 121.804 115.700 -0.024 0.000 2.511 98 S HA 0.637 5.097 4.470 -0.016 0.000 0.233 98 S C -1.013 173.610 174.600 0.038 0.000 1.104 98 S CA -0.489 57.737 58.200 0.044 0.000 1.129 98 S CB 0.124 63.340 63.200 0.028 0.000 1.159 98 S HN 0.522 nan 8.310 nan 0.000 0.451 99 I N 2.695 123.310 120.570 0.075 0.000 2.846 99 I HA 0.603 4.764 4.170 -0.016 0.000 0.307 99 I C -0.233 175.949 176.117 0.109 0.000 1.053 99 I CA -0.708 60.645 61.300 0.089 0.000 1.050 99 I CB 2.262 40.339 38.000 0.128 0.000 1.239 99 I HN 0.546 nan 8.210 nan 0.000 0.439 100 E N 2.725 122.983 120.200 0.097 0.000 2.263 100 E HA 0.415 4.756 4.350 -0.016 0.000 0.268 100 E C -1.969 174.690 176.600 0.098 0.000 0.884 100 E CA -0.525 55.935 56.400 0.100 0.000 0.766 100 E CB 2.051 31.794 29.700 0.071 0.000 1.196 100 E HN 0.547 nan 8.360 nan 0.000 0.416 101 D N 1.980 122.449 120.400 0.116 0.000 2.738 101 D HA 0.351 4.982 4.640 -0.016 0.000 0.237 101 D C 0.138 176.500 176.300 0.104 0.000 1.123 101 D CA -0.437 53.629 54.000 0.109 0.000 0.856 101 D CB 1.305 42.183 40.800 0.130 0.000 1.552 101 D HN 0.365 nan 8.370 nan 0.000 0.480 102 R N 1.791 122.343 120.500 0.087 0.000 2.335 102 R HA 0.170 4.501 4.340 -0.016 0.000 0.210 102 R C 1.120 177.478 176.300 0.097 0.000 0.892 102 R CA 0.095 56.243 56.100 0.080 0.000 1.048 102 R CB 0.600 30.933 30.300 0.056 0.000 1.067 102 R HN 0.250 nan 8.270 nan 0.000 0.524 103 V N 2.230 122.214 119.914 0.116 0.000 2.426 103 V HA 0.012 4.123 4.120 -0.016 0.000 0.242 103 V C 1.423 177.662 176.094 0.242 0.000 1.036 103 V CA 0.691 63.091 62.300 0.165 0.000 1.044 103 V CB -0.145 31.741 31.823 0.105 0.000 0.688 103 V HN 0.221 nan 8.190 nan 0.000 0.462 104 I N -1.003 119.671 120.570 0.173 0.000 3.060 104 I HA 0.479 4.640 4.170 -0.016 0.000 0.285 104 I C 0.123 176.353 176.117 0.189 0.000 1.190 104 I CA 0.529 61.943 61.300 0.190 0.000 1.363 104 I CB 0.805 38.907 38.000 0.170 0.000 1.396 104 I HN 0.138 nan 8.210 nan 0.000 0.607 105 S N 2.944 118.753 115.700 0.181 0.000 2.596 105 S HA 0.530 4.990 4.470 -0.016 0.000 0.270 105 S C -0.202 174.445 174.600 0.079 0.000 1.155 105 S CA -0.876 57.404 58.200 0.133 0.000 0.827 105 S CB 1.631 64.912 63.200 0.136 0.000 1.130 105 S HN 0.717 nan 8.310 nan 0.000 0.467 106 L N 2.499 123.755 121.223 0.055 0.000 2.769 106 L HA 0.382 4.713 4.340 -0.016 0.000 0.240 106 L C 0.155 177.031 176.870 0.010 0.000 1.163 106 L CA 0.003 54.848 54.840 0.008 0.000 0.962 106 L CB 0.075 42.149 42.059 0.025 0.000 1.258 106 L HN 0.733 nan 8.230 nan 0.000 0.513 107 S N -1.909 113.810 115.700 0.032 0.000 2.567 107 S HA 0.769 5.230 4.470 -0.016 0.000 0.270 107 S C -0.205 174.423 174.600 0.045 0.000 1.152 107 S CA -0.082 58.135 58.200 0.028 0.000 0.835 107 S CB 2.128 65.342 63.200 0.024 0.000 1.115 107 S HN 0.355 nan 8.310 nan 0.000 0.459 108 G N 2.151 110.975 108.800 0.040 0.000 2.499 108 G HA2 -0.146 3.805 3.960 -0.016 0.000 0.232 108 G HA3 -0.146 3.805 3.960 -0.016 0.000 0.232 108 G C -0.024 174.926 174.900 0.083 0.000 1.251 108 G CA 0.505 45.633 45.100 0.047 0.000 0.917 108 G HN 1.022 nan 8.290 nan 0.000 0.580 109 E N -0.358 119.908 120.200 0.109 0.000 2.400 109 E HA 0.214 4.554 4.350 -0.016 0.000 0.195 109 E C 1.540 178.359 176.600 0.366 0.000 1.012 109 E CA 0.756 57.267 56.400 0.184 0.000 0.875 109 E CB 0.141 29.928 29.700 0.145 0.000 0.859 109 E HN 0.667 nan 8.360 nan 0.000 0.498 110 H N -0.121 119.031 119.070 0.137 0.000 2.519 110 H HA 0.259 4.805 4.556 -0.016 0.000 0.289 110 H C 0.131 175.606 175.328 0.245 0.000 1.040 110 H CA -0.468 55.708 56.048 0.214 0.000 1.165 110 H CB 0.625 30.448 29.762 0.102 0.000 1.462 110 H HN -0.031 nan 8.280 nan 0.000 0.555 111 S N 1.640 117.483 115.700 0.239 0.000 2.516 111 S HA 0.029 4.489 4.470 -0.016 0.000 0.282 111 S C 1.426 175.984 174.600 -0.070 0.000 1.286 111 S CA -0.539 57.703 58.200 0.071 0.000 1.066 111 S CB 0.043 63.255 63.200 0.021 0.000 0.884 111 S HN 0.530 nan 8.310 nan 0.000 0.491 112 I N 3.764 124.257 120.570 -0.129 0.000 3.883 112 I HA 0.378 4.538 4.170 -0.016 0.000 0.326 112 I C 0.100 176.026 176.117 -0.318 0.000 1.283 112 I CA -0.429 60.697 61.300 -0.289 0.000 1.161 112 I CB 0.000 37.866 38.000 -0.224 0.000 1.012 112 I HN 0.430 nan 8.210 nan 0.000 0.421 113 I N 3.953 124.378 120.570 -0.243 0.000 2.741 113 I HA 0.054 4.214 4.170 -0.016 0.000 0.288 113 I C 1.463 177.468 176.117 -0.188 0.000 1.192 113 I CA 1.518 62.690 61.300 -0.213 0.000 1.426 113 I CB -0.091 37.826 38.000 -0.138 0.000 1.367 113 I HN 0.635 nan 8.210 nan 0.000 0.563 114 G N 5.885 114.583 108.800 -0.170 0.000 2.176 114 G HA2 -0.233 3.717 3.960 -0.016 0.000 0.253 114 G HA3 -0.233 3.717 3.960 -0.016 0.000 0.253 114 G C 0.498 175.311 174.900 -0.144 0.000 0.979 114 G CA -0.179 44.844 45.100 -0.128 0.000 0.641 114 G HN 0.621 nan 8.290 nan 0.000 0.530 115 R N -0.654 119.719 120.500 -0.213 0.000 2.893 115 R HA 0.743 5.074 4.340 -0.016 0.000 0.223 115 R C -0.559 175.654 176.300 -0.146 0.000 1.433 115 R CA -0.274 55.693 56.100 -0.221 0.000 1.063 115 R CB 0.557 30.613 30.300 -0.407 0.000 1.758 115 R HN 0.119 nan 8.270 nan 0.000 0.524 116 T N 1.505 116.001 114.554 -0.096 0.000 2.812 116 T HA 0.327 4.668 4.350 -0.016 0.000 0.282 116 T C -0.432 174.248 174.700 -0.034 0.000 0.990 116 T CA -0.687 61.382 62.100 -0.052 0.000 0.960 116 T CB 1.222 70.074 68.868 -0.026 0.000 0.948 116 T HN 0.131 nan 8.240 nan 0.000 0.438 117 M N 3.740 123.310 119.600 -0.051 0.000 2.185 117 M HA 0.430 4.901 4.480 -0.016 0.000 0.357 117 M C -0.181 176.048 176.300 -0.118 0.000 1.260 117 M CA -0.762 54.485 55.300 -0.089 0.000 1.124 117 M CB 0.740 33.323 32.600 -0.028 0.000 1.600 117 M HN 0.529 nan 8.290 nan 0.000 0.467 118 V N 5.530 125.355 119.914 -0.148 0.000 2.709 118 V HA 0.707 4.818 4.120 -0.016 0.000 0.308 118 V C -1.612 174.424 176.094 -0.097 0.000 1.062 118 V CA -0.782 61.401 62.300 -0.196 0.000 0.901 118 V CB 2.282 33.832 31.823 -0.455 0.000 1.003 118 V HN 0.612 nan 8.190 nan 0.000 0.425 119 V N 6.900 126.793 119.914 -0.035 0.000 2.472 119 V HA 0.637 4.747 4.120 -0.016 0.000 0.290 119 V C -0.209 175.877 176.094 -0.014 0.000 1.037 119 V CA -0.147 62.228 62.300 0.126 0.000 0.908 119 V CB 1.243 33.160 31.823 0.157 0.000 0.985 119 V HN 1.067 nan 8.190 nan 0.000 0.454 120 H N 3.540 122.714 119.070 0.174 0.000 2.630 120 H HA 0.327 4.873 4.556 -0.016 0.000 0.343 120 H C 0.583 176.057 175.328 0.243 0.000 1.232 120 H CA -0.031 56.136 56.048 0.199 0.000 1.294 120 H CB 2.062 31.984 29.762 0.266 0.000 1.746 120 H HN 0.831 nan 8.280 nan 0.000 0.593 121 E N 1.073 121.486 120.200 0.354 0.000 2.028 121 E HA -0.072 4.269 4.350 -0.016 0.000 0.190 121 E C -0.377 176.406 176.600 0.306 0.000 0.984 121 E CA 0.961 57.535 56.400 0.291 0.000 0.800 121 E CB 0.358 30.172 29.700 0.190 0.000 0.758 121 E HN 0.455 nan 8.360 nan 0.000 0.448 122 K N 0.170 120.692 120.400 0.203 0.000 2.303 122 K HA 0.230 4.540 4.320 -0.016 0.000 0.233 122 K C -0.399 176.230 176.600 0.048 0.000 1.046 122 K CA -0.820 55.507 56.287 0.067 0.000 0.895 122 K CB 0.706 33.239 32.500 0.055 0.000 1.220 122 K HN -0.070 nan 8.250 nan 0.000 0.470 123 Q N 1.631 121.418 119.800 -0.022 0.000 2.311 123 Q HA -0.050 4.281 4.340 -0.016 0.000 0.272 123 Q C -0.740 175.299 176.000 0.066 0.000 1.012 123 Q CA -0.132 55.671 55.803 0.001 0.000 0.891 123 Q CB 0.676 29.398 28.738 -0.026 0.000 1.201 123 Q HN 0.422 nan 8.270 nan 0.000 0.391 124 D N 3.228 123.697 120.400 0.116 0.000 2.382 124 D HA -0.070 4.561 4.640 -0.016 0.000 0.259 124 D C 0.103 176.489 176.300 0.142 0.000 1.224 124 D CA -0.074 54.034 54.000 0.179 0.000 0.894 124 D CB 0.775 41.751 40.800 0.292 0.000 1.127 124 D HN 0.660 nan 8.370 nan 0.000 0.487 125 D N 3.961 124.434 120.400 0.123 0.000 2.363 125 D HA -0.091 4.540 4.640 -0.016 0.000 0.226 125 D C 1.241 177.609 176.300 0.113 0.000 1.020 125 D CA -0.091 53.964 54.000 0.092 0.000 0.892 125 D CB -0.509 40.326 40.800 0.059 0.000 0.900 125 D HN 0.581 nan 8.370 nan 0.000 0.531 126 L N -1.342 119.993 121.223 0.186 0.000 4.040 126 L HA -0.235 4.095 4.340 -0.016 0.000 0.410 126 L C 1.287 178.199 176.870 0.071 0.000 1.187 126 L CA 0.278 55.182 54.840 0.105 0.000 0.956 126 L CB -2.117 39.963 42.059 0.035 0.000 2.022 126 L HN 0.459 nan 8.230 nan 0.000 0.897 127 G N -0.116 108.804 108.800 0.201 0.000 2.157 127 G HA2 -0.286 3.665 3.960 -0.016 0.000 0.239 127 G HA3 -0.286 3.665 3.960 -0.016 0.000 0.239 127 G C 0.375 175.308 174.900 0.055 0.000 0.982 127 G CA 0.460 45.639 45.100 0.132 0.000 0.650 127 G HN 0.596 nan 8.290 nan 0.000 0.527 128 K N -0.022 120.408 120.400 0.049 0.000 2.896 128 K HA 0.538 4.848 4.320 -0.016 0.000 0.210 128 K C 1.389 178.003 176.600 0.024 0.000 1.116 128 K CA -0.026 56.277 56.287 0.026 0.000 1.050 128 K CB 1.108 33.618 32.500 0.017 0.000 0.812 128 K HN 0.296 nan 8.250 nan 0.000 0.462 129 G N 0.672 109.487 108.800 0.026 0.000 3.141 129 G HA2 0.215 4.166 3.960 -0.016 0.000 0.218 129 G HA3 0.215 4.166 3.960 -0.016 0.000 0.218 129 G C 0.917 175.823 174.900 0.011 0.000 1.170 129 G CA 0.012 45.123 45.100 0.018 0.000 0.769 129 G HN 0.487 nan 8.290 nan 0.000 0.546 130 G N 0.394 109.200 108.800 0.010 0.000 2.221 130 G HA2 -0.226 3.724 3.960 -0.016 0.000 0.265 130 G HA3 -0.226 3.724 3.960 -0.016 0.000 0.265 130 G C 0.082 174.984 174.900 0.003 0.000 1.041 130 G CA 0.599 45.702 45.100 0.006 0.000 0.807 130 G HN 1.183 nan 8.290 nan 0.000 0.502 131 N N -2.314 116.388 118.700 0.003 0.000 3.039 131 N HA 0.379 5.110 4.740 -0.016 0.000 0.257 131 N C 0.488 175.995 175.510 -0.004 0.000 1.497 131 N CA -0.316 52.733 53.050 -0.001 0.000 0.861 131 N CB 0.284 38.770 38.487 -0.003 0.000 1.479 131 N HN 0.004 nan 8.380 nan 0.000 0.547 132 E N -0.598 119.598 120.200 -0.008 0.000 2.072 132 E HA -0.158 4.183 4.350 -0.016 0.000 0.191 132 E C 0.650 177.236 176.600 -0.024 0.000 0.985 132 E CA 0.925 57.318 56.400 -0.012 0.000 0.801 132 E CB 0.068 29.761 29.700 -0.012 0.000 0.750 132 E HN 0.513 nan 8.360 nan 0.000 0.452 133 E N 0.430 120.612 120.200 -0.031 0.000 2.086 133 E HA -0.265 4.075 4.350 -0.016 0.000 0.205 133 E C 2.055 178.612 176.600 -0.072 0.000 1.027 133 E CA 1.346 57.714 56.400 -0.053 0.000 0.830 133 E CB -0.699 28.978 29.700 -0.038 0.000 0.751 133 E HN 0.104 nan 8.360 nan 0.000 0.456 134 S N -0.252 115.425 115.700 -0.039 0.000 2.359 134 S HA -0.177 4.283 4.470 -0.016 0.000 0.223 134 S C 2.001 176.606 174.600 0.007 0.000 1.039 134 S CA 2.636 60.824 58.200 -0.020 0.000 1.042 134 S CB -0.560 62.648 63.200 0.014 0.000 0.915 134 S HN 0.521 nan 8.310 nan 0.000 0.439 135 T N -1.982 112.583 114.554 0.018 0.000 3.155 135 T HA 0.156 4.497 4.350 -0.016 0.000 0.264 135 T C 1.245 175.985 174.700 0.068 0.000 1.160 135 T CA 1.077 63.204 62.100 0.045 0.000 1.075 135 T CB -0.072 68.808 68.868 0.020 0.000 0.921 135 T HN 0.420 nan 8.240 nan 0.000 0.533 136 K N 0.190 120.587 120.400 -0.005 0.000 2.509 136 K HA 0.164 4.474 4.320 -0.016 0.000 0.205 136 K C 2.088 178.535 176.600 -0.255 0.000 1.336 136 K CA 0.791 57.058 56.287 -0.033 0.000 0.912 136 K CB 0.550 32.994 32.500 -0.092 0.000 1.568 136 K HN 0.327 nan 8.250 nan 0.000 0.475 137 T N -3.487 110.809 114.554 -0.430 0.000 2.975 137 T HA 0.245 4.585 4.350 -0.016 0.000 0.257 137 T C 1.092 175.408 174.700 -0.641 0.000 1.003 137 T CA 0.461 62.205 62.100 -0.593 0.000 0.932 137 T CB 1.063 69.710 68.868 -0.368 0.000 1.087 137 T HN 0.322 nan 8.240 nan 0.000 0.512 138 G N 2.707 111.128 108.800 -0.632 0.000 2.176 138 G HA2 -0.323 3.627 3.960 -0.016 0.000 0.252 138 G HA3 -0.323 3.627 3.960 -0.016 0.000 0.252 138 G C 0.382 175.224 174.900 -0.095 0.000 1.024 138 G CA 0.114 45.031 45.100 -0.304 0.000 0.755 138 G HN 0.613 nan 8.290 nan 0.000 0.507 139 N N -2.173 116.466 118.700 -0.102 0.000 2.693 139 N HA -0.301 4.430 4.740 -0.016 0.000 0.249 139 N C 1.504 177.016 175.510 0.003 0.000 1.119 139 N CA 1.436 54.466 53.050 -0.033 0.000 0.717 139 N CB -1.179 37.304 38.487 -0.007 0.000 1.071 139 N HN 1.512 nan 8.380 nan 0.000 0.555 140 A N -0.108 122.704 122.820 -0.012 0.000 2.208 140 A HA 0.434 4.744 4.320 -0.016 0.000 0.209 140 A C 1.502 179.171 177.584 0.142 0.000 1.161 140 A CA 1.705 53.775 52.037 0.055 0.000 0.782 140 A CB -0.043 18.975 19.000 0.031 0.000 0.816 140 A HN 1.072 nan 8.150 nan 0.000 0.477 141 G N -0.513 108.361 108.800 0.124 0.000 2.568 141 G HA2 -0.029 3.922 3.960 -0.016 0.000 0.222 141 G HA3 -0.029 3.922 3.960 -0.016 0.000 0.222 141 G C 0.315 175.381 174.900 0.277 0.000 1.321 141 G CA 0.181 45.383 45.100 0.170 0.000 0.893 141 G HN 1.691 nan 8.290 nan 0.000 0.569 142 S N -0.353 115.470 115.700 0.205 0.000 2.589 142 S HA 0.554 5.014 4.470 -0.016 0.000 0.265 142 S C 0.457 175.146 174.600 0.148 0.000 1.342 142 S CA 0.426 58.723 58.200 0.162 0.000 1.005 142 S CB 0.923 64.178 63.200 0.092 0.000 0.909 142 S HN 0.815 nan 8.310 nan 0.000 0.555 143 R N 1.566 122.073 120.500 0.013 0.000 2.196 143 R HA 0.357 4.687 4.340 -0.016 0.000 0.340 143 R C 0.553 176.789 176.300 -0.107 0.000 1.043 143 R CA -0.302 55.689 56.100 -0.182 0.000 0.883 143 R CB 0.420 30.581 30.300 -0.231 0.000 1.078 143 R HN 0.643 nan 8.270 nan 0.000 0.462 144 L N 1.370 122.535 121.223 -0.097 0.000 2.162 144 L HA 0.208 4.539 4.340 -0.016 0.000 0.205 144 L C 0.857 177.687 176.870 -0.067 0.000 1.086 144 L CA 0.572 55.379 54.840 -0.056 0.000 0.778 144 L CB -0.007 42.026 42.059 -0.043 0.000 0.928 144 L HN 0.612 nan 8.230 nan 0.000 0.446 145 A N -1.021 121.746 122.820 -0.089 0.000 2.612 145 A HA 0.635 4.945 4.320 -0.016 0.000 0.293 145 A C -1.181 176.346 177.584 -0.094 0.000 1.075 145 A CA -0.517 51.477 52.037 -0.072 0.000 0.680 145 A CB 1.372 20.344 19.000 -0.046 0.000 1.279 145 A HN 0.248 nan 8.150 nan 0.000 0.411 146 C N -1.034 118.219 119.300 -0.077 0.000 3.321 146 C HA 1.053 5.503 4.460 -0.016 0.000 0.329 146 C C 0.044 175.005 174.990 -0.048 0.000 1.394 146 C CA -0.044 58.923 59.018 -0.086 0.000 1.291 146 C CB 1.206 28.866 27.740 -0.134 0.000 1.606 146 C HN 2.455 nan 8.230 nan 0.000 0.463 147 G N 0.004 108.781 108.800 -0.039 0.000 2.673 147 G HA2 0.615 4.565 3.960 -0.016 0.000 0.292 147 G HA3 0.615 4.565 3.960 -0.016 0.000 0.292 147 G C -1.569 173.314 174.900 -0.028 0.000 1.450 147 G CA -0.491 44.595 45.100 -0.023 0.000 0.837 147 G HN 1.287 nan 8.290 nan 0.000 0.505 148 V N 1.379 121.274 119.914 -0.031 0.000 2.614 148 V HA 0.254 4.365 4.120 -0.016 0.000 0.291 148 V C 0.619 176.675 176.094 -0.063 0.000 1.049 148 V CA -0.243 62.028 62.300 -0.049 0.000 1.038 148 V CB 1.248 33.046 31.823 -0.042 0.000 0.980 148 V HN 0.537 nan 8.190 nan 0.000 0.481 149 I N 4.546 125.043 120.570 -0.122 0.000 2.363 149 I HA 0.365 4.525 4.170 -0.016 0.000 0.292 149 I C 1.011 177.031 176.117 -0.162 0.000 1.075 149 I CA 0.571 61.752 61.300 -0.198 0.000 1.333 149 I CB 0.421 38.164 38.000 -0.428 0.000 1.415 149 I HN 0.746 nan 8.210 nan 0.000 0.502 150 G N 6.593 115.333 108.800 -0.100 0.000 2.441 150 G HA2 0.656 4.607 3.960 -0.016 0.000 0.334 150 G HA3 0.656 4.607 3.960 -0.016 0.000 0.334 150 G C -0.324 174.540 174.900 -0.060 0.000 1.161 150 G CA -0.824 44.234 45.100 -0.069 0.000 0.935 150 G HN 0.475 nan 8.290 nan 0.000 0.488 151 I N 1.202 121.745 120.570 -0.045 0.000 2.618 151 I HA 0.313 4.473 4.170 -0.016 0.000 0.284 151 I C 0.918 177.031 176.117 -0.006 0.000 1.146 151 I CA 0.168 61.453 61.300 -0.025 0.000 1.425 151 I CB 0.924 38.912 38.000 -0.020 0.000 1.383 151 I HN 0.487 nan 8.210 nan 0.000 0.562 152 A N 6.257 129.083 122.820 0.009 0.000 2.350 152 A HA 0.632 4.943 4.320 -0.016 0.000 0.318 152 A C -0.401 177.200 177.584 0.027 0.000 1.132 152 A CA -0.697 51.351 52.037 0.019 0.000 0.811 152 A CB 1.309 20.325 19.000 0.026 0.000 1.313 152 A HN 0.751 nan 8.150 nan 0.000 0.454 153 Q N 0.000 119.817 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.331 4.340 -0.016 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.026 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481