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 3gtt_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMKAVCVLKG DGPVQGTIHF EQKASGEPVV LSGQITGLTE GQHGFHVHQY DATA SEQUENCE GDNTQGCTSA GPHFNPHSKK HGGPADEERH 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 0.000 177.603 177.584 0.032 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 M N 1.856 121.479 119.600 0.039 0.000 2.318 2 M HA 0.546 5.030 4.480 0.007 0.000 0.347 2 M C -0.001 176.337 176.300 0.063 0.000 1.175 2 M CA 0.196 55.521 55.300 0.042 0.000 1.075 2 M CB 1.893 34.514 32.600 0.036 0.000 1.614 2 M HN 0.569 nan 8.290 nan 0.000 0.456 3 K N 1.340 121.779 120.400 0.065 0.000 2.422 3 K HA 0.887 5.210 4.320 0.007 0.000 0.251 3 K C -1.392 175.269 176.600 0.101 0.000 0.933 3 K CA -0.736 55.612 56.287 0.102 0.000 0.798 3 K CB 2.511 35.066 32.500 0.092 0.000 1.238 3 K HN 0.762 nan 8.250 nan 0.000 0.428 4 A N 1.307 124.230 122.820 0.170 0.000 2.532 4 A HA 0.871 5.195 4.320 0.007 0.000 0.290 4 A C -1.644 176.138 177.584 0.330 0.000 1.143 4 A CA -0.749 51.361 52.037 0.122 0.000 0.728 4 A CB 2.035 20.960 19.000 -0.125 0.000 1.317 4 A HN 0.420 nan 8.150 nan 0.000 0.414 5 V N -0.999 119.057 119.914 0.236 0.000 3.120 5 V HA 0.664 4.788 4.120 0.007 0.000 0.303 5 V C -1.633 174.577 176.094 0.194 0.000 1.238 5 V CA -0.314 62.140 62.300 0.256 0.000 1.008 5 V CB 1.797 33.705 31.823 0.141 0.000 1.064 5 V HN 1.664 nan 8.190 nan 0.000 0.434 6 C N 5.359 124.767 119.300 0.181 0.000 2.516 6 C HA 0.749 5.213 4.460 0.007 0.000 0.338 6 C C -0.857 174.155 174.990 0.036 0.000 1.132 6 C CA -0.342 58.763 59.018 0.144 0.000 1.310 6 C CB 0.739 28.668 27.740 0.315 0.000 1.898 6 C HN 0.817 nan 8.230 nan 0.000 0.452 7 V N 7.652 127.575 119.914 0.014 0.000 2.350 7 V HA 0.386 4.510 4.120 0.007 0.000 0.276 7 V C 0.040 176.135 176.094 0.002 0.000 1.028 7 V CA -0.208 62.089 62.300 -0.006 0.000 0.860 7 V CB 1.204 33.021 31.823 -0.009 0.000 0.990 7 V HN 0.720 nan 8.190 nan 0.000 0.453 8 L N 6.070 127.294 121.223 0.001 0.000 2.276 8 L HA 0.592 4.936 4.340 0.007 0.000 0.286 8 L C 0.012 176.873 176.870 -0.015 0.000 1.061 8 L CA -0.305 54.535 54.840 -0.001 0.000 0.807 8 L CB 0.779 42.848 42.059 0.016 0.000 1.177 8 L HN 0.559 nan 8.230 nan 0.000 0.429 9 K N 1.867 122.254 120.400 -0.020 0.000 2.464 9 K HA 0.783 5.107 4.320 0.007 0.000 0.253 9 K C -0.228 176.354 176.600 -0.030 0.000 0.933 9 K CA -0.669 55.604 56.287 -0.023 0.000 0.801 9 K CB 2.644 35.134 32.500 -0.018 0.000 1.271 9 K HN 0.697 nan 8.250 nan 0.000 0.430 10 G N 0.107 108.889 108.800 -0.030 0.000 3.135 10 G HA2 0.163 4.127 3.960 0.007 0.000 0.278 10 G HA3 0.163 4.127 3.960 0.007 0.000 0.278 10 G C -0.424 174.462 174.900 -0.024 0.000 1.302 10 G CA -0.394 44.686 45.100 -0.033 0.000 0.880 10 G HN 0.508 nan 8.290 nan 0.000 0.574 11 D N -0.171 120.216 120.400 -0.021 0.000 2.137 11 D HA 0.063 4.707 4.640 0.007 0.000 0.202 11 D C 1.825 178.118 176.300 -0.012 0.000 0.970 11 D CA 1.232 55.224 54.000 -0.014 0.000 0.837 11 D CB -0.149 40.645 40.800 -0.009 0.000 0.981 11 D HN 0.382 nan 8.370 nan 0.000 0.475 12 G N 1.045 109.836 108.800 -0.013 0.000 2.624 12 G HA2 0.202 4.166 3.960 0.007 0.000 0.217 12 G HA3 0.202 4.166 3.960 0.007 0.000 0.217 12 G C -1.556 173.334 174.900 -0.016 0.000 1.506 12 G CA -0.280 44.813 45.100 -0.012 0.000 1.072 12 G HN 0.034 nan 8.290 nan 0.000 0.568 13 P HA 0.165 nan 4.420 nan 0.000 0.240 13 P C 0.179 177.460 177.300 -0.031 0.000 1.190 13 P CA -0.117 62.971 63.100 -0.021 0.000 0.781 13 P CB 0.210 31.900 31.700 -0.018 0.000 0.931 14 V N 3.011 122.901 119.914 -0.040 0.000 2.446 14 V HA 0.108 4.232 4.120 0.007 0.000 0.276 14 V C 0.634 176.700 176.094 -0.047 0.000 1.030 14 V CA 0.337 62.603 62.300 -0.057 0.000 1.033 14 V CB -0.271 31.505 31.823 -0.078 0.000 0.993 14 V HN 0.260 nan 8.190 nan 0.000 0.477 15 Q N 4.278 124.051 119.800 -0.046 0.000 2.615 15 Q HA 0.911 5.255 4.340 0.007 0.000 0.298 15 Q C -0.352 175.624 176.000 -0.040 0.000 1.023 15 Q CA -0.782 54.999 55.803 -0.036 0.000 0.768 15 Q CB 2.949 31.671 28.738 -0.027 0.000 1.500 15 Q HN 0.767 nan 8.270 nan 0.000 0.441 16 G N -0.289 108.491 108.800 -0.033 0.000 2.322 16 G HA2 0.482 4.446 3.960 0.007 0.000 0.295 16 G HA3 0.482 4.446 3.960 0.007 0.000 0.295 16 G C -1.661 173.214 174.900 -0.042 0.000 1.369 16 G CA -0.455 44.621 45.100 -0.040 0.000 0.821 16 G HN 0.561 nan 8.290 nan 0.000 0.536 17 T N 1.124 115.637 114.554 -0.068 0.000 3.011 17 T HA 0.520 4.874 4.350 0.007 0.000 0.303 17 T C -0.656 173.917 174.700 -0.213 0.000 0.997 17 T CA -0.411 61.608 62.100 -0.136 0.000 1.007 17 T CB 1.147 69.921 68.868 -0.155 0.000 1.017 17 T HN 0.489 nan 8.240 nan 0.000 0.443 18 I N 3.912 124.354 120.570 -0.213 0.000 2.354 18 I HA 0.347 4.521 4.170 0.007 0.000 0.292 18 I C 0.237 176.102 176.117 -0.420 0.000 0.989 18 I CA -0.751 60.381 61.300 -0.280 0.000 1.188 18 I CB 1.017 38.907 38.000 -0.184 0.000 1.342 18 I HN 0.615 nan 8.210 nan 0.000 0.457 19 H N 6.127 125.076 119.070 -0.201 0.000 2.463 19 H HA 0.495 5.055 4.556 0.006 0.000 0.332 19 H C -1.049 174.137 175.328 -0.236 0.000 1.127 19 H CA -0.239 55.766 56.048 -0.072 0.000 1.238 19 H CB 1.636 31.389 29.762 -0.014 0.000 1.478 19 H HN 0.253 nan 8.280 nan 0.000 0.499 20 F N 0.649 120.690 119.950 0.151 0.000 2.520 20 F HA 0.317 4.852 4.527 0.013 0.000 0.322 20 F C 0.438 176.291 175.800 0.088 0.000 1.103 20 F CA -0.801 57.261 58.000 0.103 0.000 0.926 20 F CB 1.950 40.992 39.000 0.071 0.000 1.154 20 F HN 0.455 nan 8.300 nan 0.000 0.453 21 E N 2.190 122.526 120.200 0.228 0.000 2.263 21 E HA 0.313 4.667 4.350 0.007 0.000 0.268 21 E C -1.684 174.989 176.600 0.121 0.000 0.884 21 E CA -0.664 55.824 56.400 0.146 0.000 0.766 21 E CB 1.740 31.496 29.700 0.094 0.000 1.196 21 E HN 0.728 nan 8.360 nan 0.000 0.416 22 Q N 4.394 124.255 119.800 0.100 0.000 2.337 22 Q HA 0.192 4.536 4.340 0.007 0.000 0.264 22 Q C 0.249 176.284 176.000 0.058 0.000 1.007 22 Q CA -0.355 55.496 55.803 0.080 0.000 0.727 22 Q CB 1.028 29.816 28.738 0.082 0.000 1.256 22 Q HN 0.656 nan 8.270 nan 0.000 0.467 23 K N 1.463 121.892 120.400 0.049 0.000 2.211 23 K HA 0.210 4.534 4.320 0.007 0.000 0.203 23 K C 0.089 176.709 176.600 0.032 0.000 1.050 23 K CA 0.998 57.307 56.287 0.037 0.000 0.945 23 K CB 0.360 32.878 32.500 0.031 0.000 0.732 23 K HN 0.294 nan 8.250 nan 0.000 0.451 24 A N -0.044 122.796 122.820 0.034 0.000 2.574 24 A HA 0.390 4.714 4.320 0.007 0.000 0.297 24 A C 0.546 178.149 177.584 0.032 0.000 1.062 24 A CA -0.571 51.484 52.037 0.029 0.000 0.686 24 A CB 1.555 20.569 19.000 0.023 0.000 1.285 24 A HN 0.002 nan 8.150 nan 0.000 0.403 25 S N 0.931 116.647 115.700 0.027 0.000 2.408 25 S HA -0.236 4.237 4.470 0.007 0.000 0.241 25 S C 1.663 176.280 174.600 0.029 0.000 1.080 25 S CA 2.701 60.917 58.200 0.026 0.000 1.109 25 S CB -0.276 62.935 63.200 0.017 0.000 0.966 25 S HN 1.524 nan 8.310 nan 0.000 0.449 26 G N 0.064 108.879 108.800 0.025 0.000 3.327 26 G HA2 0.281 4.245 3.960 0.007 0.000 0.240 26 G HA3 0.281 4.245 3.960 0.007 0.000 0.240 26 G C 0.036 174.956 174.900 0.032 0.000 1.222 26 G CA -0.125 44.990 45.100 0.025 0.000 0.871 26 G HN 0.348 nan 8.290 nan 0.000 0.525 27 E N -0.018 120.206 120.200 0.040 0.000 2.263 27 E HA 0.531 4.885 4.350 0.007 0.000 0.264 27 E C -2.426 174.209 176.600 0.058 0.000 0.923 27 E CA -2.193 54.233 56.400 0.044 0.000 0.802 27 E CB 2.211 31.936 29.700 0.041 0.000 1.228 27 E HN -0.105 nan 8.360 nan 0.000 0.417 28 P HA 0.064 nan 4.420 nan 0.000 0.272 28 P C -0.984 176.368 177.300 0.086 0.000 1.230 28 P CA -0.287 62.856 63.100 0.073 0.000 0.788 28 P CB 0.526 32.263 31.700 0.062 0.000 0.949 29 V N 2.505 122.484 119.914 0.110 0.000 2.509 29 V HA 0.185 4.309 4.120 0.007 0.000 0.284 29 V C 0.257 176.426 176.094 0.125 0.000 1.047 29 V CA -0.385 61.999 62.300 0.139 0.000 0.952 29 V CB 1.438 33.376 31.823 0.193 0.000 0.988 29 V HN 0.200 nan 8.190 nan 0.000 0.469 30 V N 6.335 126.316 119.914 0.112 0.000 2.328 30 V HA 0.380 4.504 4.120 0.007 0.000 0.278 30 V C -0.229 175.892 176.094 0.045 0.000 1.021 30 V CA -0.490 61.853 62.300 0.072 0.000 0.838 30 V CB 1.179 33.033 31.823 0.052 0.000 0.999 30 V HN 0.581 nan 8.190 nan 0.000 0.447 31 L N 5.261 126.485 121.223 0.002 0.000 2.312 31 L HA 0.696 5.040 4.340 0.007 0.000 0.281 31 L C 0.492 177.312 176.870 -0.084 0.000 1.070 31 L CA 0.794 55.557 54.840 -0.128 0.000 0.805 31 L CB 1.716 43.698 42.059 -0.129 0.000 1.174 31 L HN 0.880 nan 8.230 nan 0.000 0.434 32 S N 0.565 116.206 115.700 -0.099 0.000 2.618 32 S HA 1.026 5.500 4.470 0.007 0.000 0.277 32 S C -0.329 174.255 174.600 -0.027 0.000 1.138 32 S CA -0.222 57.953 58.200 -0.043 0.000 0.844 32 S CB 2.140 65.340 63.200 -0.001 0.000 1.127 32 S HN 1.148 nan 8.310 nan 0.000 0.474 33 G N -0.031 108.760 108.800 -0.015 0.000 2.340 33 G HA2 0.377 4.341 3.960 0.007 0.000 0.282 33 G HA3 0.377 4.341 3.960 0.007 0.000 0.282 33 G C -2.132 172.734 174.900 -0.057 0.000 1.312 33 G CA -0.505 44.593 45.100 -0.003 0.000 0.942 33 G HN 0.930 nan 8.290 nan 0.000 0.495 34 Q N -0.770 118.991 119.800 -0.064 0.000 2.345 34 Q HA 0.698 5.042 4.340 0.007 0.000 0.275 34 Q C -1.489 174.457 176.000 -0.091 0.000 1.063 34 Q CA -0.850 54.907 55.803 -0.077 0.000 0.819 34 Q CB 2.059 30.772 28.738 -0.042 0.000 1.356 34 Q HN 0.638 nan 8.270 nan 0.000 0.418 35 I N 2.474 122.975 120.570 -0.115 0.000 2.465 35 I HA 0.452 4.626 4.170 0.007 0.000 0.291 35 I C -0.060 176.000 176.117 -0.096 0.000 1.014 35 I CA -0.707 60.527 61.300 -0.111 0.000 1.093 35 I CB 2.147 40.053 38.000 -0.157 0.000 1.267 35 I HN 0.673 nan 8.210 nan 0.000 0.431 36 T N 0.602 115.110 114.554 -0.076 0.000 2.942 36 T HA 0.693 5.047 4.350 0.007 0.000 0.289 36 T C 0.685 175.343 174.700 -0.069 0.000 1.044 36 T CA -0.088 61.973 62.100 -0.064 0.000 1.023 36 T CB 1.795 70.637 68.868 -0.043 0.000 1.123 36 T HN 1.121 nan 8.240 nan 0.000 0.512 37 G N 0.584 109.350 108.800 -0.057 0.000 2.132 37 G HA2 -0.161 3.803 3.960 0.007 0.000 0.228 37 G HA3 -0.161 3.803 3.960 0.007 0.000 0.228 37 G C -0.208 174.650 174.900 -0.069 0.000 1.000 37 G CA 0.099 45.169 45.100 -0.051 0.000 0.693 37 G HN 0.861 nan 8.290 nan 0.000 0.515 38 L N 1.145 122.310 121.223 -0.096 0.000 2.375 38 L HA 0.640 4.984 4.340 0.007 0.000 0.268 38 L C 1.440 178.320 176.870 0.016 0.000 1.058 38 L CA -0.410 54.342 54.840 -0.145 0.000 0.803 38 L CB 1.267 43.125 42.059 -0.334 0.000 1.212 38 L HN 0.326 nan 8.230 nan 0.000 0.451 39 T N -1.787 112.852 114.554 0.142 0.000 2.919 39 T HA 0.127 4.481 4.350 0.007 0.000 0.302 39 T C 0.009 174.841 174.700 0.221 0.000 1.031 39 T CA -0.769 61.434 62.100 0.172 0.000 1.127 39 T CB 0.921 69.888 68.868 0.165 0.000 0.952 39 T HN 0.640 nan 8.240 nan 0.000 0.540 40 E N 1.186 121.448 120.200 0.103 0.000 2.534 40 E HA 0.358 4.712 4.350 0.007 0.000 0.264 40 E C 0.807 177.436 176.600 0.049 0.000 0.981 40 E CA 0.917 57.360 56.400 0.072 0.000 0.948 40 E CB -0.513 29.207 29.700 0.033 0.000 0.934 40 E HN 1.165 nan 8.360 nan 0.000 0.459 41 G N 2.670 111.488 108.800 0.030 0.000 2.352 41 G HA2 -0.161 3.803 3.960 0.007 0.000 0.324 41 G HA3 -0.161 3.803 3.960 0.007 0.000 0.324 41 G C -1.174 173.689 174.900 -0.062 0.000 1.249 41 G CA -0.598 44.476 45.100 -0.043 0.000 1.053 41 G HN 0.593 nan 8.290 nan 0.000 0.492 42 Q N 0.157 119.871 119.800 -0.144 0.000 2.230 42 Q HA 0.590 4.934 4.340 0.007 0.000 0.253 42 Q C -0.715 175.116 176.000 -0.283 0.000 0.919 42 Q CA -0.568 55.173 55.803 -0.104 0.000 0.908 42 Q CB 1.374 30.085 28.738 -0.046 0.000 1.245 42 Q HN 0.584 nan 8.270 nan 0.000 0.437 43 H N 0.178 119.262 119.070 0.024 0.000 2.679 43 H HA 0.249 4.809 4.556 0.006 0.000 0.360 43 H C -0.197 175.178 175.328 0.079 0.000 1.105 43 H CA -0.728 55.358 56.048 0.063 0.000 1.196 43 H CB 1.801 31.597 29.762 0.056 0.000 1.636 43 H HN 0.878 nan 8.280 nan 0.000 0.531 44 G N 1.572 110.497 108.800 0.208 0.000 2.353 44 G HA2 0.148 4.112 3.960 0.007 0.000 0.239 44 G HA3 0.148 4.112 3.960 0.007 0.000 0.239 44 G C -0.948 173.974 174.900 0.036 0.000 1.295 44 G CA 0.151 45.277 45.100 0.044 0.000 0.884 44 G HN 0.378 nan 8.290 nan 0.000 0.537 45 F N 2.681 122.322 119.950 -0.514 0.000 2.577 45 F HA 0.486 5.018 4.527 0.009 0.000 0.344 45 F C -0.349 175.233 175.800 -0.363 0.000 1.145 45 F CA -1.044 56.793 58.000 -0.272 0.000 0.996 45 F CB 1.122 40.059 39.000 -0.105 0.000 1.248 45 F HN 0.598 nan 8.300 nan 0.000 0.447 46 H N 2.749 121.765 119.070 -0.090 0.000 2.821 46 H HA 0.636 5.195 4.556 0.006 0.000 0.373 46 H C -1.120 174.164 175.328 -0.073 0.000 1.165 46 H CA -1.360 54.609 56.048 -0.131 0.000 1.154 46 H CB 2.193 31.776 29.762 -0.298 0.000 1.765 46 H HN 0.208 nan 8.280 nan 0.000 0.549 47 V N 3.151 123.115 119.914 0.083 0.000 2.408 47 V HA 0.088 4.212 4.120 0.007 0.000 0.267 47 V C 0.284 176.495 176.094 0.194 0.000 1.047 47 V CA -0.303 62.061 62.300 0.106 0.000 0.937 47 V CB -0.166 31.701 31.823 0.073 0.000 0.999 47 V HN 0.731 nan 8.190 nan 0.000 0.472 48 H N 2.946 122.039 119.070 0.038 0.000 2.488 48 H HA 0.201 4.760 4.556 0.006 0.000 0.347 48 H C 0.723 176.022 175.328 -0.049 0.000 1.174 48 H CA -0.492 55.596 56.048 0.066 0.000 1.307 48 H CB 2.040 31.861 29.762 0.098 0.000 1.517 48 H HN 0.629 nan 8.280 nan 0.000 0.554 49 Q N 1.393 121.168 119.800 -0.042 0.000 2.084 49 Q HA -0.123 4.221 4.340 0.007 0.000 0.202 49 Q C -0.485 175.271 176.000 -0.406 0.000 0.978 49 Q CA 1.520 57.135 55.803 -0.314 0.000 0.844 49 Q CB 0.297 28.660 28.738 -0.624 0.000 0.898 49 Q HN 0.435 nan 8.270 nan 0.000 0.426 50 Y N -1.521 118.794 120.300 0.025 0.000 2.409 50 Y HA 0.466 5.018 4.550 0.002 0.000 0.339 50 Y C 0.642 176.527 175.900 -0.025 0.000 1.033 50 Y CA -1.061 57.032 58.100 -0.012 0.000 1.094 50 Y CB 1.755 40.219 38.460 0.007 0.000 1.210 50 Y HN -0.044 nan 8.280 nan 0.000 0.456 51 G N 1.727 110.600 108.800 0.123 0.000 3.741 51 G HA2 0.062 4.026 3.960 0.007 0.000 0.263 51 G HA3 0.062 4.026 3.960 0.007 0.000 0.263 51 G C -0.700 174.225 174.900 0.042 0.000 1.175 51 G CA -0.186 44.938 45.100 0.041 0.000 1.642 51 G HN 0.491 nan 8.290 nan 0.000 0.644 52 D N 0.337 120.779 120.400 0.069 0.000 2.414 52 D HA 0.119 4.763 4.640 0.007 0.000 0.232 52 D C 0.156 176.466 176.300 0.016 0.000 1.070 52 D CA -0.492 53.524 54.000 0.026 0.000 0.839 52 D CB 0.718 41.521 40.800 0.005 0.000 1.079 52 D HN 0.240 nan 8.370 nan 0.000 0.521 53 N N 2.441 121.139 118.700 -0.002 0.000 2.234 53 N HA -0.052 4.692 4.740 0.007 0.000 0.227 53 N C 1.069 176.573 175.510 -0.011 0.000 1.151 53 N CA 0.063 53.109 53.050 -0.007 0.000 0.865 53 N CB 0.581 39.060 38.487 -0.012 0.000 1.066 53 N HN 0.409 nan 8.380 nan 0.000 0.515 54 T N -1.802 112.744 114.554 -0.013 0.000 2.833 54 T HA -0.117 4.237 4.350 0.007 0.000 0.269 54 T C 1.077 175.770 174.700 -0.012 0.000 1.054 54 T CA 1.153 63.244 62.100 -0.015 0.000 1.135 54 T CB -0.019 68.836 68.868 -0.023 0.000 0.869 54 T HN 0.045 nan 8.240 nan 0.000 0.466 55 Q N 0.992 120.787 119.800 -0.008 0.000 2.628 55 Q HA 0.546 4.890 4.340 0.007 0.000 0.397 55 Q C 0.854 176.852 176.000 -0.003 0.000 0.916 55 Q CA 0.308 56.109 55.803 -0.004 0.000 1.071 55 Q CB 0.563 29.300 28.738 -0.000 0.000 1.367 55 Q HN 0.665 nan 8.270 nan 0.000 0.404 56 G N -0.230 108.565 108.800 -0.009 0.000 2.582 56 G HA2 -0.375 3.589 3.960 0.007 0.000 0.288 56 G HA3 -0.375 3.589 3.960 0.007 0.000 0.288 56 G C 0.921 175.809 174.900 -0.020 0.000 1.247 56 G CA 0.068 45.159 45.100 -0.015 0.000 0.972 56 G HN 0.513 nan 8.290 nan 0.000 0.557 57 C N 0.403 119.683 119.300 -0.033 0.000 2.539 57 C HA 0.225 4.689 4.460 0.007 0.000 0.268 57 C C 3.055 178.027 174.990 -0.030 0.000 1.395 57 C CA 1.477 60.459 59.018 -0.061 0.000 1.757 57 C CB -1.416 26.257 27.740 -0.111 0.000 1.851 57 C HN 0.812 nan 8.230 nan 0.000 0.545 58 T N 1.819 116.375 114.554 0.004 0.000 2.788 58 T HA -0.137 4.217 4.350 0.007 0.000 0.268 58 T C 1.865 176.604 174.700 0.065 0.000 1.044 58 T CA 2.046 64.170 62.100 0.039 0.000 1.139 58 T CB -0.311 68.577 68.868 0.032 0.000 0.867 58 T HN 0.737 nan 8.240 nan 0.000 0.454 59 S N 1.471 117.200 115.700 0.049 0.000 2.603 59 S HA 0.278 4.752 4.470 0.007 0.000 0.229 59 S C 2.167 176.847 174.600 0.133 0.000 0.972 59 S CA 0.399 58.638 58.200 0.064 0.000 0.935 59 S CB -0.333 62.878 63.200 0.019 0.000 0.769 59 S HN 0.506 nan 8.310 nan 0.000 0.536 60 A N 1.609 124.511 122.820 0.138 0.000 2.067 60 A HA 0.470 4.794 4.320 0.007 0.000 0.219 60 A C 1.637 179.414 177.584 0.322 0.000 1.158 60 A CA 0.837 52.996 52.037 0.203 0.000 0.661 60 A CB -1.173 17.877 19.000 0.083 0.000 0.801 60 A HN 1.285 nan 8.150 nan 0.000 0.452 61 G N -1.293 107.693 108.800 0.309 0.000 2.584 61 G HA2 -0.114 3.850 3.960 0.007 0.000 0.229 61 G HA3 -0.114 3.850 3.960 0.007 0.000 0.229 61 G C -2.784 172.231 174.900 0.193 0.000 1.320 61 G CA -0.271 44.990 45.100 0.268 0.000 0.891 61 G HN 0.465 nan 8.290 nan 0.000 0.573 62 P HA 0.356 nan 4.420 nan 0.000 0.279 62 P C -0.012 177.117 177.300 -0.284 0.000 1.282 62 P CA -0.399 62.588 63.100 -0.189 0.000 0.788 62 P CB 0.093 31.655 31.700 -0.231 0.000 1.139 63 H N -1.126 117.627 119.070 -0.528 0.000 2.897 63 H HA 0.040 4.599 4.556 0.006 0.000 0.347 63 H C 0.054 175.199 175.328 -0.305 0.000 1.068 63 H CA -0.701 55.054 56.048 -0.487 0.000 1.426 63 H CB -0.055 29.494 29.762 -0.355 0.000 1.410 63 H HN 0.298 nan 8.280 nan 0.000 0.597 64 F N 3.292 123.141 119.950 -0.169 0.000 2.569 64 F HA -0.066 4.461 4.527 -0.000 0.000 0.395 64 F C 0.193 175.882 175.800 -0.186 0.000 1.028 64 F CA -0.204 57.684 58.000 -0.187 0.000 1.158 64 F CB -0.200 38.722 39.000 -0.130 0.000 1.023 64 F HN 0.494 nan 8.300 nan 0.000 0.547 65 N N 7.603 126.001 118.700 -0.503 0.000 2.697 65 N HA 0.338 5.082 4.740 0.007 0.000 0.253 65 N C -2.268 172.962 175.510 -0.467 0.000 1.604 65 N CA -1.480 51.288 53.050 -0.471 0.000 0.772 65 N CB 0.559 38.790 38.487 -0.426 0.000 1.267 65 N HN 0.175 nan 8.380 nan 0.000 0.510 66 P HA -0.030 nan 4.420 nan 0.000 0.222 66 P C 0.227 177.216 177.300 -0.518 0.000 1.147 66 P CA 1.184 63.911 63.100 -0.622 0.000 0.790 66 P CB 0.159 31.363 31.700 -0.827 0.000 0.780 67 H N -1.504 117.478 119.070 -0.147 0.000 2.505 67 H HA 0.294 4.853 4.556 0.005 0.000 0.289 67 H C 0.295 175.596 175.328 -0.046 0.000 1.052 67 H CA -0.236 55.772 56.048 -0.067 0.000 1.156 67 H CB -0.196 29.537 29.762 -0.049 0.000 1.507 67 H HN -0.055 nan 8.280 nan 0.000 0.548 68 S N 1.323 117.024 115.700 0.001 0.000 3.477 68 S HA -0.189 4.285 4.470 0.007 0.000 0.371 68 S C 0.599 175.232 174.600 0.056 0.000 0.965 68 S CA 0.730 58.937 58.200 0.011 0.000 1.239 68 S CB -0.964 62.240 63.200 0.007 0.000 0.918 68 S HN 0.505 nan 8.310 nan 0.000 0.498 69 K N 0.369 120.831 120.400 0.102 0.000 2.416 69 K HA 0.512 4.836 4.320 0.007 0.000 0.244 69 K C 0.336 177.006 176.600 0.116 0.000 1.044 69 K CA -0.896 55.442 56.287 0.085 0.000 0.972 69 K CB 0.898 33.426 32.500 0.047 0.000 1.286 69 K HN 0.090 nan 8.250 nan 0.000 0.500 70 K N 0.592 120.973 120.400 -0.031 0.000 2.123 70 K HA 0.165 4.489 4.320 0.007 0.000 0.248 70 K C -0.488 175.833 176.600 -0.464 0.000 0.969 70 K CA -0.704 55.521 56.287 -0.104 0.000 0.882 70 K CB 0.930 33.402 32.500 -0.047 0.000 1.080 70 K HN 0.448 nan 8.250 nan 0.000 0.441 71 H N -0.347 118.346 119.070 -0.628 0.000 2.972 71 H HA 0.219 4.778 4.556 0.006 0.000 0.343 71 H C -0.023 175.117 175.328 -0.315 0.000 1.054 71 H CA 1.326 56.986 56.048 -0.647 0.000 1.412 71 H CB 0.469 30.073 29.762 -0.263 0.000 1.385 71 H HN 0.683 nan 8.280 nan 0.000 0.600 72 G N 1.760 110.075 108.800 -0.809 0.000 2.663 72 G HA2 0.500 4.464 3.960 0.007 0.000 0.299 72 G HA3 0.500 4.464 3.960 0.007 0.000 0.299 72 G C -0.361 174.218 174.900 -0.535 0.000 1.372 72 G CA -0.493 44.303 45.100 -0.507 0.000 0.781 72 G HN 0.894 nan 8.290 nan 0.000 0.491 73 G N -1.019 107.630 108.800 -0.251 0.000 2.557 73 G HA2 0.525 4.489 3.960 0.007 0.000 0.292 73 G HA3 0.525 4.489 3.960 0.007 0.000 0.292 73 G C -1.312 173.534 174.900 -0.089 0.000 1.237 73 G CA -0.933 44.089 45.100 -0.130 0.000 0.978 73 G HN 0.336 nan 8.290 nan 0.000 0.498 74 P HA -0.043 nan 4.420 nan 0.000 0.219 74 P C 1.549 178.842 177.300 -0.012 0.000 1.146 74 P CA 1.759 64.858 63.100 -0.002 0.000 0.808 74 P CB 0.262 31.981 31.700 0.032 0.000 0.779 75 A N -1.491 121.318 122.820 -0.018 0.000 2.195 75 A HA 0.024 4.348 4.320 0.007 0.000 0.210 75 A C 0.870 178.437 177.584 -0.029 0.000 1.165 75 A CA 0.331 52.359 52.037 -0.016 0.000 0.806 75 A CB -0.552 18.442 19.000 -0.010 0.000 0.847 75 A HN 0.068 nan 8.150 nan 0.000 0.482 76 D N 0.143 120.513 120.400 -0.049 0.000 2.362 76 D HA 0.096 4.740 4.640 0.007 0.000 0.242 76 D C 0.717 176.983 176.300 -0.057 0.000 1.132 76 D CA -0.175 53.789 54.000 -0.060 0.000 0.907 76 D CB 0.692 41.438 40.800 -0.090 0.000 1.195 76 D HN 0.204 nan 8.370 nan 0.000 0.429 77 E N 0.546 120.716 120.200 -0.051 0.000 2.015 77 E HA -0.101 4.253 4.350 0.007 0.000 0.191 77 E C 0.084 176.648 176.600 -0.060 0.000 0.991 77 E CA 0.826 57.198 56.400 -0.047 0.000 0.802 77 E CB 0.221 29.898 29.700 -0.039 0.000 0.759 77 E HN 0.408 nan 8.360 nan 0.000 0.447 78 E N 1.785 121.943 120.200 -0.070 0.000 2.104 78 E HA 0.069 4.423 4.350 0.007 0.000 0.278 78 E C -0.078 176.439 176.600 -0.139 0.000 1.127 78 E CA 0.161 56.509 56.400 -0.087 0.000 0.897 78 E CB 0.319 29.971 29.700 -0.080 0.000 1.043 78 E HN 0.208 nan 8.360 nan 0.000 0.410 79 R N 1.625 122.040 120.500 -0.142 0.000 2.734 79 R HA 0.453 4.797 4.340 0.007 0.000 0.271 79 R C -0.574 175.642 176.300 -0.141 0.000 1.021 79 R CA -0.874 55.098 56.100 -0.213 0.000 0.893 79 R CB 1.025 31.230 30.300 -0.158 0.000 1.244 79 R HN 0.323 nan 8.270 nan 0.000 0.464 80 H N -0.341 118.686 119.070 -0.072 0.000 2.547 80 H HA 0.111 4.671 4.556 0.007 0.000 0.362 80 H C 1.088 176.339 175.328 -0.128 0.000 1.181 80 H CA -0.735 55.261 56.048 -0.087 0.000 1.376 80 H CB 1.632 31.389 29.762 -0.007 0.000 1.488 80 H HN 0.263 nan 8.280 nan 0.000 0.583 81 V N 2.025 121.867 119.914 -0.119 0.000 2.392 81 V HA -0.203 3.921 4.120 0.007 0.000 0.249 81 V C 2.166 178.269 176.094 0.015 0.000 1.059 81 V CA 2.325 64.506 62.300 -0.198 0.000 1.051 81 V CB -0.625 30.860 31.823 -0.563 0.000 0.658 81 V HN 1.051 nan 8.190 nan 0.000 0.455 82 G N -0.643 108.216 108.800 0.099 0.000 3.262 82 G HA2 -0.015 3.949 3.960 0.007 0.000 0.228 82 G HA3 -0.015 3.949 3.960 0.007 0.000 0.228 82 G C 0.005 174.963 174.900 0.097 0.000 1.197 82 G CA -0.185 44.994 45.100 0.132 0.000 0.819 82 G HN 0.423 nan 8.290 nan 0.000 0.531 83 D N 1.095 121.553 120.400 0.097 0.000 2.470 83 D HA 0.164 4.808 4.640 0.007 0.000 0.226 83 D C 1.309 177.686 176.300 0.127 0.000 1.196 83 D CA -0.064 54.009 54.000 0.122 0.000 0.979 83 D CB 1.011 41.785 40.800 -0.044 0.000 1.059 83 D HN 0.167 nan 8.370 nan 0.000 0.515 84 L N 0.790 122.119 121.223 0.175 0.000 2.611 84 L HA 0.202 4.546 4.340 0.007 0.000 0.229 84 L C 1.609 178.573 176.870 0.158 0.000 1.137 84 L CA -0.129 54.797 54.840 0.143 0.000 0.901 84 L CB -0.356 41.786 42.059 0.138 0.000 1.098 84 L HN 0.489 nan 8.230 nan 0.000 0.456 85 G N 0.899 109.798 108.800 0.164 0.000 2.527 85 G HA2 -0.251 3.713 3.960 0.007 0.000 0.262 85 G HA3 -0.251 3.713 3.960 0.007 0.000 0.262 85 G C -0.160 174.803 174.900 0.105 0.000 1.153 85 G CA -0.356 44.825 45.100 0.136 0.000 0.954 85 G HN 0.302 nan 8.290 nan 0.000 0.552 86 N N 0.098 118.854 118.700 0.093 0.000 2.292 86 N HA 0.633 5.377 4.740 0.007 0.000 0.303 86 N C -0.072 175.458 175.510 0.032 0.000 1.140 86 N CA 0.233 53.327 53.050 0.072 0.000 0.788 86 N CB 2.485 41.003 38.487 0.052 0.000 1.361 86 N HN 1.142 nan 8.380 nan 0.000 0.489 87 V N -1.573 118.334 119.914 -0.011 0.000 3.019 87 V HA 0.727 4.851 4.120 0.007 0.000 0.317 87 V C 0.014 176.097 176.094 -0.018 0.000 1.094 87 V CA -0.526 61.709 62.300 -0.108 0.000 1.000 87 V CB 1.684 33.299 31.823 -0.347 0.000 1.060 87 V HN 0.553 nan 8.190 nan 0.000 0.443 88 T N 2.239 116.773 114.554 -0.033 0.000 2.812 88 T HA 0.776 5.130 4.350 0.007 0.000 0.282 88 T C -0.155 174.551 174.700 0.010 0.000 0.990 88 T CA 0.000 62.105 62.100 0.008 0.000 0.960 88 T CB 1.350 70.212 68.868 -0.009 0.000 0.948 88 T HN 1.308 nan 8.240 nan 0.000 0.438 89 A N 2.666 125.524 122.820 0.064 0.000 2.304 89 A HA 0.827 5.151 4.320 0.007 0.000 0.323 89 A C 0.815 178.417 177.584 0.030 0.000 1.195 89 A CA -0.610 51.450 52.037 0.039 0.000 0.826 89 A CB 0.584 19.625 19.000 0.068 0.000 1.184 89 A HN 0.936 nan 8.150 nan 0.000 0.496 90 G N 0.719 109.523 108.800 0.007 0.000 2.570 90 G HA2 0.288 4.252 3.960 0.007 0.000 0.276 90 G HA3 0.288 4.252 3.960 0.007 0.000 0.276 90 G C 0.671 175.578 174.900 0.011 0.000 1.346 90 G CA -0.299 44.804 45.100 0.006 0.000 1.034 90 G HN 0.794 nan 8.290 nan 0.000 0.512 91 K N -0.662 119.742 120.400 0.007 0.000 2.152 91 K HA -0.108 4.216 4.320 0.007 0.000 0.206 91 K C 1.847 178.450 176.600 0.006 0.000 1.048 91 K CA 1.163 57.455 56.287 0.008 0.000 0.933 91 K CB -0.131 32.372 32.500 0.004 0.000 0.721 91 K HN 0.341 nan 8.250 nan 0.000 0.447 92 D N 0.237 120.638 120.400 0.001 0.000 2.242 92 D HA -0.219 4.425 4.640 0.007 0.000 0.190 92 D C 1.512 177.809 176.300 -0.005 0.000 1.012 92 D CA 2.261 56.259 54.000 -0.004 0.000 0.875 92 D CB -0.359 40.436 40.800 -0.009 0.000 0.922 92 D HN 0.511 nan 8.370 nan 0.000 0.448 93 G N -1.615 107.185 108.800 -0.000 0.000 2.176 93 G HA2 -0.281 3.683 3.960 0.007 0.000 0.253 93 G HA3 -0.281 3.683 3.960 0.007 0.000 0.253 93 G C 0.292 175.175 174.900 -0.029 0.000 0.979 93 G CA 0.438 45.535 45.100 -0.007 0.000 0.641 93 G HN 0.406 nan 8.290 nan 0.000 0.530 94 V N 1.350 121.248 119.914 -0.027 0.000 2.383 94 V HA 0.710 4.834 4.120 0.007 0.000 0.275 94 V C 0.654 176.719 176.094 -0.048 0.000 1.036 94 V CA 0.007 62.282 62.300 -0.041 0.000 0.889 94 V CB 1.357 33.161 31.823 -0.032 0.000 0.985 94 V HN 1.101 nan 8.190 nan 0.000 0.459 95 A N 5.123 127.897 122.820 -0.076 0.000 2.258 95 A HA 0.571 4.895 4.320 0.007 0.000 0.316 95 A C -0.003 177.514 177.584 -0.111 0.000 1.279 95 A CA -0.663 51.318 52.037 -0.094 0.000 0.876 95 A CB 0.236 19.156 19.000 -0.132 0.000 1.170 95 A HN 0.739 nan 8.150 nan 0.000 0.520 96 N N 2.327 120.972 118.700 -0.091 0.000 2.469 96 N HA 0.250 4.994 4.740 0.007 0.000 0.239 96 N C -0.412 175.030 175.510 -0.113 0.000 1.053 96 N CA -0.014 52.983 53.050 -0.087 0.000 0.937 96 N CB 1.536 39.989 38.487 -0.056 0.000 1.163 96 N HN 0.379 nan 8.380 nan 0.000 0.509 97 V N 1.476 121.299 119.914 -0.152 0.000 2.555 97 V HA 0.180 4.304 4.120 0.007 0.000 0.286 97 V C 0.786 176.816 176.094 -0.107 0.000 1.044 97 V CA 0.033 62.219 62.300 -0.189 0.000 1.026 97 V CB 1.093 32.743 31.823 -0.288 0.000 0.981 97 V HN 0.585 nan 8.190 nan 0.000 0.480 98 S N 5.840 121.492 115.700 -0.080 0.000 2.511 98 S HA 0.633 5.107 4.470 0.007 0.000 0.233 98 S C -1.028 173.563 174.600 -0.015 0.000 1.104 98 S CA -0.457 57.719 58.200 -0.040 0.000 1.129 98 S CB 0.115 63.298 63.200 -0.029 0.000 1.159 98 S HN 0.552 nan 8.310 nan 0.000 0.451 99 I N 3.027 123.602 120.570 0.008 0.000 2.608 99 I HA 0.527 4.701 4.170 0.007 0.000 0.295 99 I C -0.330 175.818 176.117 0.051 0.000 1.049 99 I CA -0.622 60.704 61.300 0.043 0.000 1.063 99 I CB 2.234 40.291 38.000 0.095 0.000 1.248 99 I HN 0.537 nan 8.210 nan 0.000 0.424 100 E N 4.404 124.636 120.200 0.053 0.000 2.199 100 E HA 0.444 4.798 4.350 0.007 0.000 0.265 100 E C -1.870 174.770 176.600 0.068 0.000 0.882 100 E CA -0.528 55.907 56.400 0.059 0.000 0.759 100 E CB 2.051 31.777 29.700 0.044 0.000 1.148 100 E HN 0.595 nan 8.360 nan 0.000 0.412 101 D N 2.266 122.716 120.400 0.084 0.000 2.819 101 D HA 0.296 4.940 4.640 0.007 0.000 0.232 101 D C 0.301 176.654 176.300 0.088 0.000 1.160 101 D CA -0.497 53.554 54.000 0.085 0.000 0.858 101 D CB 1.226 42.087 40.800 0.102 0.000 1.610 101 D HN 0.375 nan 8.370 nan 0.000 0.481 102 R N 2.124 122.671 120.500 0.078 0.000 2.290 102 R HA 0.123 4.467 4.340 0.007 0.000 0.197 102 R C 1.182 177.549 176.300 0.112 0.000 0.913 102 R CA 0.213 56.363 56.100 0.083 0.000 1.040 102 R CB 0.391 30.728 30.300 0.062 0.000 0.992 102 R HN 0.294 nan 8.270 nan 0.000 0.500 103 V N 2.476 122.457 119.914 0.111 0.000 2.599 103 V HA 0.000 4.124 4.120 0.007 0.000 0.245 103 V C 1.523 177.731 176.094 0.191 0.000 1.046 103 V CA 0.727 63.112 62.300 0.141 0.000 1.065 103 V CB -0.241 31.611 31.823 0.048 0.000 0.703 103 V HN 0.226 nan 8.190 nan 0.000 0.464 104 I N -1.407 119.254 120.570 0.152 0.000 2.823 104 I HA 0.558 4.732 4.170 0.007 0.000 0.290 104 I C 0.044 176.276 176.117 0.191 0.000 1.091 104 I CA 0.408 61.818 61.300 0.183 0.000 1.365 104 I CB 1.194 39.291 38.000 0.162 0.000 1.427 104 I HN 0.076 nan 8.210 nan 0.000 0.583 105 S N 3.353 119.166 115.700 0.188 0.000 2.618 105 S HA 0.568 5.042 4.470 0.007 0.000 0.277 105 S C 0.027 174.671 174.600 0.074 0.000 1.138 105 S CA -0.915 57.365 58.200 0.134 0.000 0.844 105 S CB 1.722 65.004 63.200 0.137 0.000 1.127 105 S HN 0.728 nan 8.310 nan 0.000 0.474 106 L N 2.262 123.514 121.223 0.048 0.000 2.667 106 L HA 0.357 4.701 4.340 0.007 0.000 0.232 106 L C 0.362 177.232 176.870 -0.000 0.000 1.138 106 L CA -0.065 54.774 54.840 -0.001 0.000 0.921 106 L CB -0.005 42.058 42.059 0.006 0.000 1.180 106 L HN 0.680 nan 8.230 nan 0.000 0.487 107 S N -1.775 113.938 115.700 0.023 0.000 2.615 107 S HA 0.835 5.309 4.470 0.007 0.000 0.269 107 S C -0.128 174.491 174.600 0.031 0.000 1.161 107 S CA -0.144 58.066 58.200 0.018 0.000 0.817 107 S CB 2.250 65.459 63.200 0.014 0.000 1.131 107 S HN 0.308 nan 8.310 nan 0.000 0.467 108 G N 1.342 110.155 108.800 0.022 0.000 2.527 108 G HA2 -0.144 3.820 3.960 0.007 0.000 0.227 108 G HA3 -0.144 3.820 3.960 0.007 0.000 0.227 108 G C 0.239 175.165 174.900 0.042 0.000 1.291 108 G CA 0.362 45.473 45.100 0.019 0.000 0.904 108 G HN 0.750 nan 8.290 nan 0.000 0.577 109 E N 0.158 120.374 120.200 0.027 0.000 2.112 109 E HA -0.014 4.340 4.350 0.007 0.000 0.190 109 E C 1.767 178.531 176.600 0.273 0.000 0.979 109 E CA 1.345 57.796 56.400 0.086 0.000 0.814 109 E CB -0.203 29.506 29.700 0.016 0.000 0.762 109 E HN 0.723 nan 8.360 nan 0.000 0.460 110 H N 0.128 119.307 119.070 0.181 0.000 2.645 110 H HA 0.177 4.738 4.556 0.009 0.000 0.300 110 H C 0.282 175.752 175.328 0.235 0.000 1.065 110 H CA -0.511 55.711 56.048 0.290 0.000 1.173 110 H CB 0.352 30.241 29.762 0.212 0.000 1.383 110 H HN -0.129 nan 8.280 nan 0.000 0.566 111 S N 1.506 117.332 115.700 0.210 0.000 2.533 111 S HA 0.051 4.525 4.470 0.007 0.000 0.282 111 S C 1.317 175.843 174.600 -0.124 0.000 1.304 111 S CA -0.613 57.610 58.200 0.038 0.000 1.063 111 S CB 0.193 63.390 63.200 -0.005 0.000 0.881 111 S HN 0.566 nan 8.310 nan 0.000 0.493 112 I N 3.377 123.855 120.570 -0.153 0.000 3.956 112 I HA 0.405 4.579 4.170 0.007 0.000 0.333 112 I C -0.115 175.826 176.117 -0.294 0.000 1.302 112 I CA -0.515 60.617 61.300 -0.279 0.000 1.122 112 I CB 0.062 37.942 38.000 -0.199 0.000 1.013 112 I HN 0.386 nan 8.210 nan 0.000 0.405 113 I N 3.741 124.173 120.570 -0.230 0.000 2.683 113 I HA 0.109 4.283 4.170 0.007 0.000 0.286 113 I C 1.518 177.531 176.117 -0.174 0.000 1.175 113 I CA 1.350 62.530 61.300 -0.199 0.000 1.429 113 I CB -0.108 37.812 38.000 -0.133 0.000 1.371 113 I HN 0.619 nan 8.210 nan 0.000 0.569 114 G N 6.071 114.780 108.800 -0.151 0.000 2.159 114 G HA2 -0.252 3.712 3.960 0.007 0.000 0.256 114 G HA3 -0.252 3.712 3.960 0.007 0.000 0.256 114 G C 0.549 175.381 174.900 -0.114 0.000 0.977 114 G CA -0.072 44.963 45.100 -0.109 0.000 0.652 114 G HN 0.621 nan 8.290 nan 0.000 0.531 115 R N -0.827 119.572 120.500 -0.167 0.000 2.893 115 R HA 0.748 5.092 4.340 0.007 0.000 0.223 115 R C -0.576 175.663 176.300 -0.103 0.000 1.433 115 R CA -0.370 55.635 56.100 -0.159 0.000 1.063 115 R CB 0.640 30.761 30.300 -0.298 0.000 1.758 115 R HN 0.112 nan 8.270 nan 0.000 0.524 116 T N 1.571 116.091 114.554 -0.057 0.000 2.824 116 T HA 0.360 4.714 4.350 0.007 0.000 0.282 116 T C -0.386 174.301 174.700 -0.023 0.000 0.993 116 T CA -0.672 61.410 62.100 -0.031 0.000 0.967 116 T CB 1.202 70.063 68.868 -0.012 0.000 0.960 116 T HN 0.151 nan 8.240 nan 0.000 0.441 117 M N 3.470 123.046 119.600 -0.040 0.000 2.216 117 M HA 0.504 4.988 4.480 0.007 0.000 0.356 117 M C -0.165 176.064 176.300 -0.118 0.000 1.205 117 M CA -0.703 54.547 55.300 -0.083 0.000 1.122 117 M CB 1.114 33.697 32.600 -0.028 0.000 1.571 117 M HN 0.497 nan 8.290 nan 0.000 0.464 118 V N 4.673 124.490 119.914 -0.162 0.000 2.760 118 V HA 0.667 4.791 4.120 0.007 0.000 0.309 118 V C -1.711 174.353 176.094 -0.050 0.000 1.077 118 V CA -0.793 61.391 62.300 -0.192 0.000 0.910 118 V CB 2.343 33.879 31.823 -0.477 0.000 1.008 118 V HN 0.636 nan 8.190 nan 0.000 0.424 119 V N 7.141 127.065 119.914 0.015 0.000 2.394 119 V HA 0.613 4.736 4.120 0.007 0.000 0.282 119 V C -0.050 176.042 176.094 -0.005 0.000 1.031 119 V CA -0.132 62.263 62.300 0.157 0.000 0.881 119 V CB 0.944 32.849 31.823 0.137 0.000 0.982 119 V HN 1.053 nan 8.190 nan 0.000 0.451 120 H N 3.750 122.920 119.070 0.168 0.000 2.523 120 H HA 0.278 4.837 4.556 0.006 0.000 0.345 120 H C 0.669 176.143 175.328 0.242 0.000 1.261 120 H CA 0.059 56.218 56.048 0.186 0.000 1.343 120 H CB 1.770 31.669 29.762 0.229 0.000 1.650 120 H HN 0.809 nan 8.280 nan 0.000 0.591 121 E N 0.866 121.274 120.200 0.347 0.000 2.072 121 E HA -0.070 4.284 4.350 0.007 0.000 0.190 121 E C -0.297 176.470 176.600 0.278 0.000 0.982 121 E CA 1.031 57.604 56.400 0.288 0.000 0.803 121 E CB 0.408 30.219 29.700 0.184 0.000 0.755 121 E HN 0.393 nan 8.360 nan 0.000 0.453 122 K N 0.052 120.568 120.400 0.194 0.000 2.346 122 K HA 0.214 4.538 4.320 0.007 0.000 0.238 122 K C -0.742 175.874 176.600 0.027 0.000 1.039 122 K CA -0.773 55.545 56.287 0.051 0.000 0.861 122 K CB 1.508 34.042 32.500 0.057 0.000 1.278 122 K HN -0.089 nan 8.250 nan 0.000 0.460 123 Q N 1.527 121.307 119.800 -0.033 0.000 2.337 123 Q HA -0.041 4.303 4.340 0.007 0.000 0.270 123 Q C -0.798 175.238 176.000 0.062 0.000 1.002 123 Q CA -0.042 55.758 55.803 -0.005 0.000 0.888 123 Q CB 0.716 29.438 28.738 -0.027 0.000 1.222 123 Q HN 0.380 nan 8.270 nan 0.000 0.400 124 D N 2.776 123.243 120.400 0.110 0.000 2.371 124 D HA -0.041 4.603 4.640 0.007 0.000 0.256 124 D C -0.010 176.383 176.300 0.155 0.000 1.193 124 D CA -0.269 53.845 54.000 0.190 0.000 0.881 124 D CB 0.937 41.931 40.800 0.324 0.000 1.143 124 D HN 0.658 nan 8.370 nan 0.000 0.473 125 D N 3.851 124.336 120.400 0.142 0.000 2.349 125 D HA -0.056 4.588 4.640 0.007 0.000 0.224 125 D C 1.131 177.499 176.300 0.114 0.000 1.029 125 D CA -0.093 53.967 54.000 0.100 0.000 0.879 125 D CB -0.536 40.303 40.800 0.065 0.000 0.906 125 D HN 0.569 nan 8.370 nan 0.000 0.528 126 L N -1.278 120.057 121.223 0.187 0.000 4.089 126 L HA -0.203 4.141 4.340 0.007 0.000 0.408 126 L C 1.222 178.113 176.870 0.036 0.000 1.184 126 L CA 0.124 55.001 54.840 0.061 0.000 0.947 126 L CB -2.278 39.784 42.059 0.004 0.000 2.066 126 L HN 0.404 nan 8.230 nan 0.000 0.851 127 G N -0.222 108.715 108.800 0.229 0.000 2.153 127 G HA2 -0.321 3.643 3.960 0.007 0.000 0.252 127 G HA3 -0.321 3.643 3.960 0.007 0.000 0.252 127 G C 0.560 175.490 174.900 0.049 0.000 0.994 127 G CA 0.725 45.917 45.100 0.152 0.000 0.698 127 G HN 0.557 nan 8.290 nan 0.000 0.521 128 K N -0.230 120.196 120.400 0.043 0.000 2.455 128 K HA 0.332 4.656 4.320 0.007 0.000 0.206 128 K C 2.018 178.630 176.600 0.019 0.000 1.027 128 K CA 0.298 56.597 56.287 0.019 0.000 1.113 128 K CB 0.732 33.238 32.500 0.011 0.000 0.850 128 K HN 0.251 nan 8.250 nan 0.000 0.503 129 G N 0.553 109.368 108.800 0.026 0.000 2.920 129 G HA2 0.051 4.015 3.960 0.007 0.000 0.208 129 G HA3 0.051 4.015 3.960 0.007 0.000 0.208 129 G C 0.934 175.840 174.900 0.010 0.000 1.159 129 G CA 0.302 45.412 45.100 0.018 0.000 0.784 129 G HN 0.361 nan 8.290 nan 0.000 0.535 130 G N 0.258 109.063 108.800 0.008 0.000 2.221 130 G HA2 -0.237 3.727 3.960 0.007 0.000 0.265 130 G HA3 -0.237 3.727 3.960 0.007 0.000 0.265 130 G C 0.080 174.981 174.900 0.002 0.000 1.041 130 G CA 0.606 45.708 45.100 0.003 0.000 0.807 130 G HN 1.132 nan 8.290 nan 0.000 0.502 131 N N -2.121 116.579 118.700 0.001 0.000 2.972 131 N HA 0.406 5.150 4.740 0.007 0.000 0.262 131 N C 0.536 176.042 175.510 -0.007 0.000 1.478 131 N CA -0.433 52.615 53.050 -0.003 0.000 0.841 131 N CB 0.453 38.938 38.487 -0.003 0.000 1.512 131 N HN 0.009 nan 8.380 nan 0.000 0.548 132 E N -0.627 119.567 120.200 -0.010 0.000 2.072 132 E HA -0.126 4.228 4.350 0.007 0.000 0.190 132 E C 0.605 177.189 176.600 -0.027 0.000 0.982 132 E CA 0.837 57.228 56.400 -0.015 0.000 0.803 132 E CB 0.126 29.818 29.700 -0.014 0.000 0.755 132 E HN 0.507 nan 8.360 nan 0.000 0.453 133 E N 0.428 120.609 120.200 -0.031 0.000 2.070 133 E HA -0.205 4.149 4.350 0.007 0.000 0.197 133 E C 2.054 178.608 176.600 -0.076 0.000 1.004 133 E CA 0.981 57.349 56.400 -0.054 0.000 0.805 133 E CB -0.537 29.139 29.700 -0.040 0.000 0.744 133 E HN 0.096 nan 8.360 nan 0.000 0.451 134 S N 0.097 115.772 115.700 -0.041 0.000 2.365 134 S HA -0.193 4.281 4.470 0.007 0.000 0.225 134 S C 2.122 176.719 174.600 -0.006 0.000 1.039 134 S CA 2.605 60.793 58.200 -0.020 0.000 1.033 134 S CB -0.472 62.737 63.200 0.015 0.000 0.887 134 S HN 0.514 nan 8.310 nan 0.000 0.447 135 T N -2.119 112.434 114.554 -0.002 0.000 3.051 135 T HA 0.128 4.482 4.350 0.007 0.000 0.269 135 T C 1.548 176.264 174.700 0.027 0.000 1.127 135 T CA 1.097 63.209 62.100 0.020 0.000 1.107 135 T CB -0.116 68.756 68.868 0.006 0.000 0.898 135 T HN 0.368 nan 8.240 nan 0.000 0.517 136 K N 0.736 121.103 120.400 -0.054 0.000 2.273 136 K HA 0.175 4.499 4.320 0.007 0.000 0.206 136 K C 2.269 178.650 176.600 -0.365 0.000 1.072 136 K CA 1.103 57.329 56.287 -0.102 0.000 0.953 136 K CB 0.454 32.876 32.500 -0.131 0.000 1.043 136 K HN 0.457 nan 8.250 nan 0.000 0.477 137 T N -3.530 110.741 114.554 -0.471 0.000 3.043 137 T HA 0.239 4.593 4.350 0.007 0.000 0.272 137 T C 1.168 175.456 174.700 -0.687 0.000 0.990 137 T CA 0.268 61.992 62.100 -0.627 0.000 0.897 137 T CB 0.879 69.547 68.868 -0.333 0.000 1.111 137 T HN 0.264 nan 8.240 nan 0.000 0.529 138 G N 2.702 111.071 108.800 -0.719 0.000 2.203 138 G HA2 -0.348 3.616 3.960 0.007 0.000 0.263 138 G HA3 -0.348 3.616 3.960 0.007 0.000 0.263 138 G C 0.358 175.220 174.900 -0.065 0.000 1.012 138 G CA 0.175 45.129 45.100 -0.243 0.000 0.749 138 G HN 0.682 nan 8.290 nan 0.000 0.512 139 N N -2.217 116.427 118.700 -0.094 0.000 2.727 139 N HA -0.265 4.479 4.740 0.007 0.000 0.249 139 N C 1.383 176.896 175.510 0.006 0.000 1.048 139 N CA 1.376 54.408 53.050 -0.029 0.000 0.714 139 N CB -1.199 37.286 38.487 -0.003 0.000 0.959 139 N HN 1.431 nan 8.380 nan 0.000 0.544 140 A N -0.364 122.450 122.820 -0.010 0.000 2.178 140 A HA 0.464 4.788 4.320 0.007 0.000 0.211 140 A C 1.482 179.147 177.584 0.135 0.000 1.157 140 A CA 1.685 53.748 52.037 0.044 0.000 0.780 140 A CB 0.112 19.075 19.000 -0.062 0.000 0.828 140 A HN 1.182 nan 8.150 nan 0.000 0.476 141 G N -0.530 108.344 108.800 0.123 0.000 2.545 141 G HA2 -0.007 3.957 3.960 0.007 0.000 0.216 141 G HA3 -0.007 3.957 3.960 0.007 0.000 0.216 141 G C 0.310 175.370 174.900 0.268 0.000 1.314 141 G CA 0.114 45.312 45.100 0.164 0.000 0.906 141 G HN 1.608 nan 8.290 nan 0.000 0.563 142 S N -0.385 115.436 115.700 0.202 0.000 2.606 142 S HA 0.571 5.045 4.470 0.007 0.000 0.257 142 S C 0.440 175.135 174.600 0.158 0.000 1.327 142 S CA 0.382 58.683 58.200 0.169 0.000 0.984 142 S CB 0.800 64.057 63.200 0.095 0.000 0.941 142 S HN 0.850 nan 8.310 nan 0.000 0.576 143 R N 0.959 121.476 120.500 0.028 0.000 2.215 143 R HA 0.386 4.730 4.340 0.007 0.000 0.336 143 R C 0.435 176.682 176.300 -0.089 0.000 0.996 143 R CA -0.381 55.631 56.100 -0.148 0.000 0.847 143 R CB 0.510 30.691 30.300 -0.197 0.000 1.127 143 R HN 0.601 nan 8.270 nan 0.000 0.465 144 L N 1.253 122.424 121.223 -0.087 0.000 2.127 144 L HA 0.213 4.557 4.340 0.007 0.000 0.203 144 L C 0.874 177.706 176.870 -0.064 0.000 1.080 144 L CA 0.685 55.494 54.840 -0.052 0.000 0.768 144 L CB -0.010 42.022 42.059 -0.045 0.000 0.924 144 L HN 0.644 nan 8.230 nan 0.000 0.444 145 A N -1.111 121.658 122.820 -0.084 0.000 2.612 145 A HA 0.631 4.955 4.320 0.007 0.000 0.293 145 A C -1.246 176.291 177.584 -0.080 0.000 1.075 145 A CA -0.420 51.577 52.037 -0.066 0.000 0.680 145 A CB 1.408 20.380 19.000 -0.046 0.000 1.279 145 A HN 0.277 nan 8.150 nan 0.000 0.411 146 C N -1.137 118.126 119.300 -0.061 0.000 3.275 146 C HA 1.018 5.482 4.460 0.007 0.000 0.340 146 C C -0.056 174.913 174.990 -0.036 0.000 1.366 146 C CA 0.034 59.013 59.018 -0.066 0.000 1.227 146 C CB 1.159 28.826 27.740 -0.122 0.000 1.512 146 C HN 2.574 nan 8.230 nan 0.000 0.461 147 G N 0.088 108.872 108.800 -0.026 0.000 2.673 147 G HA2 0.627 4.591 3.960 0.007 0.000 0.292 147 G HA3 0.627 4.591 3.960 0.007 0.000 0.292 147 G C -1.597 173.293 174.900 -0.016 0.000 1.450 147 G CA -0.463 44.629 45.100 -0.013 0.000 0.837 147 G HN 1.412 nan 8.290 nan 0.000 0.505 148 V N 1.647 121.549 119.914 -0.021 0.000 2.530 148 V HA 0.233 4.357 4.120 0.007 0.000 0.282 148 V C 0.701 176.764 176.094 -0.051 0.000 1.048 148 V CA -0.267 62.010 62.300 -0.038 0.000 0.997 148 V CB 1.074 32.878 31.823 -0.033 0.000 0.987 148 V HN 0.536 nan 8.190 nan 0.000 0.477 149 I N 4.856 125.363 120.570 -0.106 0.000 2.505 149 I HA 0.343 4.517 4.170 0.007 0.000 0.287 149 I C 1.033 177.055 176.117 -0.158 0.000 1.104 149 I CA 0.693 61.878 61.300 -0.191 0.000 1.387 149 I CB 0.287 38.052 38.000 -0.391 0.000 1.404 149 I HN 0.739 nan 8.210 nan 0.000 0.528 150 G N 6.549 115.290 108.800 -0.099 0.000 2.473 150 G HA2 0.670 4.634 3.960 0.007 0.000 0.321 150 G HA3 0.670 4.634 3.960 0.007 0.000 0.321 150 G C -0.470 174.404 174.900 -0.044 0.000 1.200 150 G CA -0.845 44.219 45.100 -0.061 0.000 0.963 150 G HN 0.477 nan 8.290 nan 0.000 0.483 151 I N 1.340 121.891 120.570 -0.031 0.000 2.598 151 I HA 0.327 4.500 4.170 0.007 0.000 0.284 151 I C 0.923 177.052 176.117 0.021 0.000 1.140 151 I CA 0.188 61.483 61.300 -0.009 0.000 1.420 151 I CB 0.965 38.959 38.000 -0.011 0.000 1.387 151 I HN 0.494 nan 8.210 nan 0.000 0.553 152 A N 6.393 129.240 122.820 0.046 0.000 2.322 152 A HA 0.517 4.841 4.320 0.007 0.000 0.327 152 A C -0.361 177.256 177.584 0.055 0.000 1.134 152 A CA -0.577 51.502 52.037 0.069 0.000 0.831 152 A CB 1.377 20.451 19.000 0.124 0.000 1.288 152 A HN 0.716 nan 8.150 nan 0.000 0.472 153 Q N 0.000 119.831 119.800 0.052 0.000 2.315 153 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 153 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481