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 1g4t_1_A DATA FIRST_RESID 10 DATA SEQUENCE HGIRMTRISR EMMKELLSVY FIMGSNNTKA DPVTVVQKAL KGGATLYQFR DATA SEQUENCE EKGGDALTGE ARIKFAEKAQ AACREAGVPF IVNDDVELAL NLKADGIHIG DATA SEQUENCE QEDANAKEVR AAIGDMILGV SAHTMSEVKQ AEEDGADYVG LGPIYPTETK DATA SEQUENCE KDTRAVQGVS LIEAVRRQGI SIPIVGIGGI TIDNAAPVIQ AGADGVSMIS DATA SEQUENCE AISQAEDPES AARKFREEIQ TYKTGR 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 175.339 175.328 0.018 0.000 0.993 10 H CA 0.000 56.059 56.048 0.019 0.000 1.023 10 H CB 0.000 29.779 29.762 0.028 0.000 1.292 11 G N 1.451 110.303 108.800 0.087 0.000 2.736 11 G HA2 0.418 4.379 3.960 0.001 0.000 0.229 11 G HA3 0.418 4.379 3.960 0.001 0.000 0.229 11 G C 0.199 175.137 174.900 0.062 0.000 1.380 11 G CA -0.742 44.393 45.100 0.059 0.000 1.040 11 G HN 0.351 nan 8.290 nan 0.000 0.568 12 I N 1.297 121.891 120.570 0.041 0.000 2.587 12 I HA 0.113 4.283 4.170 0.001 0.000 0.284 12 I C 0.852 176.990 176.117 0.036 0.000 1.134 12 I CA 0.230 61.552 61.300 0.036 0.000 1.410 12 I CB 0.129 38.144 38.000 0.024 0.000 1.392 12 I HN 0.306 nan 8.210 nan 0.000 0.545 13 R N 6.693 127.218 120.500 0.041 0.000 2.438 13 R HA 0.258 4.599 4.340 0.001 0.000 0.287 13 R C 0.501 176.817 176.300 0.026 0.000 1.077 13 R CA -0.410 55.712 56.100 0.037 0.000 1.034 13 R CB 1.132 31.459 30.300 0.044 0.000 0.993 13 R HN 0.488 nan 8.270 nan 0.000 0.459 14 M N 1.077 120.689 119.600 0.021 0.000 2.347 14 M HA 0.083 4.564 4.480 0.001 0.000 0.302 14 M C -0.030 176.279 176.300 0.014 0.000 1.051 14 M CA 0.300 55.609 55.300 0.015 0.000 0.988 14 M CB 0.301 32.908 32.600 0.012 0.000 1.475 14 M HN 0.684 nan 8.290 nan 0.000 0.530 15 T N -1.801 112.763 114.554 0.017 0.000 2.853 15 T HA 0.580 4.931 4.350 0.001 0.000 0.311 15 T C -0.195 174.516 174.700 0.020 0.000 1.307 15 T CA -0.981 61.128 62.100 0.016 0.000 1.019 15 T CB 2.361 71.237 68.868 0.014 0.000 1.264 15 T HN 0.008 nan 8.240 nan 0.000 0.497 16 R N 1.186 121.696 120.500 0.017 0.000 2.623 16 R HA 0.275 4.615 4.340 0.001 0.000 0.271 16 R C 0.477 176.793 176.300 0.026 0.000 1.043 16 R CA -0.519 55.593 56.100 0.019 0.000 1.083 16 R CB 0.253 30.561 30.300 0.013 0.000 0.974 16 R HN 0.801 nan 8.270 nan 0.000 0.436 17 I N 1.830 122.421 120.570 0.034 0.000 2.752 17 I HA -0.113 4.057 4.170 0.001 0.000 0.287 17 I C 0.662 176.800 176.117 0.035 0.000 1.188 17 I CA 0.423 61.747 61.300 0.040 0.000 1.427 17 I CB 0.677 38.706 38.000 0.048 0.000 1.365 17 I HN 0.705 nan 8.210 nan 0.000 0.585 18 S N 6.928 122.648 115.700 0.033 0.000 2.585 18 S HA 0.250 4.720 4.470 0.001 0.000 0.273 18 S C 1.051 175.668 174.600 0.029 0.000 1.339 18 S CA -0.503 57.713 58.200 0.027 0.000 1.028 18 S CB 1.412 64.626 63.200 0.023 0.000 0.906 18 S HN 0.764 nan 8.310 nan 0.000 0.528 19 R N 0.771 121.287 120.500 0.027 0.000 2.115 19 R HA -0.092 4.249 4.340 0.001 0.000 0.230 19 R C 2.315 178.630 176.300 0.024 0.000 1.111 19 R CA 1.539 57.656 56.100 0.029 0.000 0.976 19 R CB -0.349 29.967 30.300 0.026 0.000 0.870 19 R HN 0.914 nan 8.270 nan 0.000 0.445 20 E N 0.989 121.202 120.200 0.021 0.000 2.051 20 E HA -0.228 4.122 4.350 0.001 0.000 0.192 20 E C 2.021 178.632 176.600 0.018 0.000 0.991 20 E CA 1.172 57.583 56.400 0.018 0.000 0.799 20 E CB 0.005 29.715 29.700 0.017 0.000 0.748 20 E HN 0.211 nan 8.360 nan 0.000 0.449 21 M N -0.082 119.531 119.600 0.023 0.000 2.132 21 M HA -0.157 4.324 4.480 0.001 0.000 0.263 21 M C 2.291 178.599 176.300 0.012 0.000 1.065 21 M CA 1.297 56.614 55.300 0.028 0.000 1.122 21 M CB -0.015 32.613 32.600 0.046 0.000 1.365 21 M HN 0.210 nan 8.290 nan 0.000 0.411 22 M N 0.856 120.461 119.600 0.009 0.000 2.117 22 M HA -0.186 4.295 4.480 0.001 0.000 0.262 22 M C 1.759 178.031 176.300 -0.046 0.000 1.065 22 M CA 1.973 57.264 55.300 -0.016 0.000 1.114 22 M CB -0.284 32.335 32.600 0.030 0.000 1.361 22 M HN 0.138 nan 8.290 nan 0.000 0.408 23 K N -0.403 119.989 120.400 -0.014 0.000 2.147 23 K HA -0.154 4.166 4.320 0.001 0.000 0.205 23 K C 1.891 178.476 176.600 -0.025 0.000 1.049 23 K CA 1.624 57.901 56.287 -0.016 0.000 0.936 23 K CB -0.206 32.299 32.500 0.008 0.000 0.722 23 K HN 0.545 nan 8.250 nan 0.000 0.446 24 E N 0.797 120.987 120.200 -0.016 0.000 2.072 24 E HA -0.124 4.226 4.350 0.001 0.000 0.191 24 E C 1.985 178.563 176.600 -0.037 0.000 0.985 24 E CA 0.768 57.162 56.400 -0.010 0.000 0.801 24 E CB -0.036 29.669 29.700 0.009 0.000 0.750 24 E HN 0.233 nan 8.360 nan 0.000 0.452 25 L N 0.725 121.903 121.223 -0.074 0.000 2.201 25 L HA -0.151 4.189 4.340 0.001 0.000 0.212 25 L C 2.247 178.981 176.870 -0.227 0.000 1.105 25 L CA 0.690 55.443 54.840 -0.145 0.000 0.775 25 L CB -0.249 41.689 42.059 -0.201 0.000 0.913 25 L HN 0.161 nan 8.230 nan 0.000 0.440 26 L N -1.283 119.810 121.223 -0.216 0.000 2.478 26 L HA -0.083 4.258 4.340 0.001 0.000 0.223 26 L C 2.518 179.345 176.870 -0.072 0.000 1.140 26 L CA 0.015 54.725 54.840 -0.216 0.000 0.842 26 L CB -0.428 41.522 42.059 -0.180 0.000 0.953 26 L HN 0.180 nan 8.230 nan 0.000 0.452 27 S N -0.087 115.589 115.700 -0.040 0.000 2.401 27 S HA -0.183 4.287 4.470 0.001 0.000 0.236 27 S C 0.956 175.571 174.600 0.025 0.000 1.058 27 S CA 1.276 59.483 58.200 0.011 0.000 1.151 27 S CB -0.180 63.035 63.200 0.025 0.000 1.049 27 S HN 0.200 nan 8.310 nan 0.000 0.432 28 V N 1.509 121.436 119.914 0.021 0.000 2.327 28 V HA 0.288 4.408 4.120 0.001 0.000 0.272 28 V C -1.317 174.823 176.094 0.076 0.000 1.019 28 V CA -0.643 61.660 62.300 0.006 0.000 0.814 28 V CB 0.929 32.766 31.823 0.025 0.000 1.040 28 V HN 0.437 nan 8.190 nan 0.000 0.440 29 Y N 5.931 126.175 120.300 -0.093 0.000 2.594 29 Y HA 0.485 5.035 4.550 0.001 0.000 0.342 29 Y C -0.540 175.358 175.900 -0.003 0.000 1.010 29 Y CA -2.158 55.899 58.100 -0.072 0.000 1.270 29 Y CB 0.758 39.123 38.460 -0.159 0.000 1.125 29 Y HN 0.541 nan 8.280 nan 0.000 0.513 30 F N 6.742 126.797 119.950 0.175 0.000 2.427 30 F HA 0.519 5.046 4.527 0.001 0.000 0.352 30 F C -0.760 175.057 175.800 0.028 0.000 1.100 30 F CA -1.311 56.736 58.000 0.078 0.000 1.191 30 F CB 0.363 39.467 39.000 0.174 0.000 1.128 30 F HN 0.312 nan 8.300 nan 0.000 0.533 31 I N 7.623 127.839 120.570 -0.589 0.000 2.509 31 I HA 0.490 4.660 4.170 0.001 0.000 0.293 31 I C -0.515 175.096 176.117 -0.842 0.000 1.020 31 I CA -0.668 60.190 61.300 -0.736 0.000 1.088 31 I CB 1.934 39.590 38.000 -0.573 0.000 1.267 31 I HN 0.626 nan 8.210 nan 0.000 0.430 32 M N 3.537 122.758 119.600 -0.630 0.000 2.562 32 M HA 0.592 5.073 4.480 0.001 0.000 0.281 32 M C -1.606 174.603 176.300 -0.150 0.000 1.195 32 M CA -0.348 54.745 55.300 -0.344 0.000 0.888 32 M CB 2.696 35.096 32.600 -0.333 0.000 1.731 32 M HN 0.724 nan 8.290 nan 0.000 0.493 33 G N 0.076 108.837 108.800 -0.064 0.000 2.658 33 G HA2 0.468 4.428 3.960 0.001 0.000 0.292 33 G HA3 0.468 4.428 3.960 0.001 0.000 0.292 33 G C 0.422 175.391 174.900 0.114 0.000 1.320 33 G CA 0.007 45.108 45.100 0.001 0.000 0.933 33 G HN 0.861 nan 8.290 nan 0.000 0.476 34 S N -0.139 115.626 115.700 0.108 0.000 2.442 34 S HA -0.160 4.311 4.470 0.001 0.000 0.236 34 S C 1.507 176.080 174.600 -0.045 0.000 1.007 34 S CA 1.618 59.766 58.200 -0.086 0.000 0.965 34 S CB -0.279 62.735 63.200 -0.310 0.000 0.773 34 S HN 0.642 nan 8.310 nan 0.000 0.504 35 N N 1.300 119.986 118.700 -0.023 0.000 2.314 35 N HA 0.098 4.839 4.740 0.001 0.000 0.200 35 N C 0.100 175.607 175.510 -0.005 0.000 1.135 35 N CA 0.090 53.128 53.050 -0.019 0.000 0.835 35 N CB -1.047 37.426 38.487 -0.022 0.000 0.989 35 N HN 0.639 nan 8.380 nan 0.000 0.478 36 N N -1.187 117.519 118.700 0.011 0.000 2.236 36 N HA 0.034 4.774 4.740 0.001 0.000 0.196 36 N C -0.525 175.019 175.510 0.058 0.000 1.114 36 N CA 0.037 53.104 53.050 0.027 0.000 0.859 36 N CB 0.762 39.262 38.487 0.022 0.000 0.982 36 N HN 0.101 nan 8.380 nan 0.000 0.493 37 T N -0.459 114.125 114.554 0.051 0.000 2.889 37 T HA 0.182 4.533 4.350 0.001 0.000 0.315 37 T C -0.332 174.386 174.700 0.031 0.000 1.291 37 T CA -0.768 61.368 62.100 0.060 0.000 1.028 37 T CB 1.342 70.268 68.868 0.098 0.000 1.235 37 T HN 0.137 nan 8.240 nan 0.000 0.491 38 K N 1.685 122.103 120.400 0.029 0.000 2.374 38 K HA 0.644 4.964 4.320 0.001 0.000 0.196 38 K C 0.738 177.346 176.600 0.013 0.000 1.023 38 K CA -0.290 56.005 56.287 0.015 0.000 1.103 38 K CB 0.431 32.939 32.500 0.013 0.000 0.848 38 K HN 0.437 nan 8.250 nan 0.000 0.528 39 A N 1.504 124.339 122.820 0.025 0.000 2.336 39 A HA 0.214 4.534 4.320 0.001 0.000 0.291 39 A C -0.988 176.607 177.584 0.018 0.000 1.266 39 A CA -0.527 51.524 52.037 0.024 0.000 0.891 39 A CB 0.303 19.325 19.000 0.037 0.000 1.366 39 A HN 0.346 nan 8.150 nan 0.000 0.507 40 D N -0.548 119.864 120.400 0.020 0.000 2.371 40 D HA 0.319 4.960 4.640 0.001 0.000 0.256 40 D C -1.751 174.573 176.300 0.039 0.000 1.193 40 D CA -1.199 52.807 54.000 0.011 0.000 0.881 40 D CB 0.881 41.692 40.800 0.018 0.000 1.143 40 D HN 0.056 nan 8.370 nan 0.000 0.473 41 P HA -0.230 nan 4.420 nan 0.000 0.214 41 P C 1.426 178.870 177.300 0.240 0.000 1.169 41 P CA 0.799 63.953 63.100 0.090 0.000 0.908 41 P CB 0.162 31.754 31.700 -0.180 0.000 0.791 42 V N -0.787 119.279 119.914 0.252 0.000 2.407 42 V HA -0.243 3.877 4.120 0.001 0.000 0.248 42 V C 2.311 178.488 176.094 0.139 0.000 1.055 42 V CA 2.521 64.972 62.300 0.251 0.000 1.049 42 V CB -1.818 30.138 31.823 0.221 0.000 0.662 42 V HN 0.221 nan 8.190 nan 0.000 0.455 43 T N 0.045 114.661 114.554 0.103 0.000 2.746 43 T HA -0.167 4.183 4.350 0.001 0.000 0.267 43 T C 1.950 176.696 174.700 0.077 0.000 1.039 43 T CA 1.668 63.810 62.100 0.070 0.000 1.142 43 T CB -0.228 68.671 68.868 0.051 0.000 0.866 43 T HN 0.309 nan 8.240 nan 0.000 0.444 44 V N 1.162 121.141 119.914 0.109 0.000 2.343 44 V HA -0.136 3.984 4.120 0.001 0.000 0.247 44 V C 2.649 178.834 176.094 0.151 0.000 1.051 44 V CA 1.231 63.606 62.300 0.125 0.000 1.036 44 V CB -0.687 31.247 31.823 0.185 0.000 0.654 44 V HN 0.317 nan 8.190 nan 0.000 0.451 45 V N -0.332 119.700 119.914 0.197 0.000 2.343 45 V HA -0.324 3.796 4.120 0.001 0.000 0.247 45 V C 2.473 178.596 176.094 0.048 0.000 1.051 45 V CA 2.072 64.464 62.300 0.153 0.000 1.036 45 V CB -0.749 31.041 31.823 -0.055 0.000 0.654 45 V HN 0.589 nan 8.190 nan 0.000 0.451 46 Q N -0.179 119.643 119.800 0.037 0.000 2.096 46 Q HA -0.249 4.092 4.340 0.001 0.000 0.204 46 Q C 2.345 178.352 176.000 0.012 0.000 0.982 46 Q CA 1.673 57.487 55.803 0.019 0.000 0.850 46 Q CB -0.241 28.511 28.738 0.024 0.000 0.901 46 Q HN 0.607 nan 8.270 nan 0.000 0.422 47 K N 0.333 120.739 120.400 0.010 0.000 2.097 47 K HA -0.094 4.227 4.320 0.001 0.000 0.205 47 K C 2.120 178.693 176.600 -0.044 0.000 1.050 47 K CA 1.081 57.362 56.287 -0.011 0.000 0.938 47 K CB -0.158 32.335 32.500 -0.011 0.000 0.718 47 K HN 0.142 nan 8.250 nan 0.000 0.442 48 A N 1.375 124.141 122.820 -0.089 0.000 1.902 48 A HA -0.127 4.194 4.320 0.001 0.000 0.217 48 A C 2.111 179.662 177.584 -0.055 0.000 1.181 48 A CA 1.254 53.179 52.037 -0.187 0.000 0.623 48 A CB -0.593 18.117 19.000 -0.483 0.000 0.818 48 A HN 0.145 nan 8.150 nan 0.000 0.443 49 L N -0.684 120.543 121.223 0.007 0.000 2.056 49 L HA -0.162 4.179 4.340 0.001 0.000 0.207 49 L C 2.608 179.493 176.870 0.025 0.000 1.078 49 L CA 1.826 56.689 54.840 0.038 0.000 0.749 49 L CB -0.403 41.681 42.059 0.042 0.000 0.901 49 L HN 0.466 nan 8.230 nan 0.000 0.433 50 K N 0.458 120.865 120.400 0.012 0.000 2.097 50 K HA -0.149 4.171 4.320 0.001 0.000 0.206 50 K C 2.027 178.634 176.600 0.011 0.000 1.049 50 K CA 1.449 57.743 56.287 0.012 0.000 0.933 50 K CB -0.288 32.216 32.500 0.007 0.000 0.717 50 K HN 0.314 nan 8.250 nan 0.000 0.442 51 G N -0.570 108.232 108.800 0.003 0.000 2.422 51 G HA2 -0.059 3.902 3.960 0.001 0.000 0.218 51 G HA3 -0.059 3.902 3.960 0.001 0.000 0.218 51 G C 0.952 175.868 174.900 0.026 0.000 1.140 51 G CA 0.899 46.004 45.100 0.009 0.000 0.775 51 G HN 0.569 nan 8.290 nan 0.000 0.545 52 G N -1.820 106.998 108.800 0.031 0.000 2.456 52 G HA2 0.315 4.276 3.960 0.001 0.000 0.208 52 G HA3 0.315 4.276 3.960 0.001 0.000 0.208 52 G C 0.302 175.236 174.900 0.057 0.000 1.004 52 G CA 0.112 45.240 45.100 0.047 0.000 0.791 52 G HN 1.069 nan 8.290 nan 0.000 0.537 53 A N 0.856 123.710 122.820 0.055 0.000 2.540 53 A HA 0.550 4.870 4.320 0.001 0.000 0.239 53 A C 1.620 179.256 177.584 0.086 0.000 1.061 53 A CA 1.588 53.676 52.037 0.084 0.000 0.758 53 A CB 0.265 19.349 19.000 0.139 0.000 0.991 53 A HN 1.343 nan 8.150 nan 0.000 0.502 54 T N -0.129 114.463 114.554 0.064 0.000 3.044 54 T HA 0.413 4.763 4.350 0.001 0.000 0.250 54 T C 0.124 174.808 174.700 -0.026 0.000 1.081 54 T CA 0.460 62.574 62.100 0.023 0.000 1.040 54 T CB -0.242 68.623 68.868 -0.004 0.000 0.962 54 T HN 0.724 nan 8.240 nan 0.000 0.506 55 L N 0.130 121.350 121.223 -0.005 0.000 2.556 55 L HA 0.642 4.983 4.340 0.001 0.000 0.257 55 L C -2.209 174.765 176.870 0.174 0.000 0.955 55 L CA -1.324 53.453 54.840 -0.105 0.000 0.850 55 L CB 2.275 43.985 42.059 -0.582 0.000 1.398 55 L HN 0.294 nan 8.230 nan 0.000 0.412 56 Y N 2.624 122.967 120.300 0.071 0.000 2.442 56 Y HA 0.630 5.180 4.550 0.001 0.000 0.344 56 Y C -1.223 174.736 175.900 0.098 0.000 0.976 56 Y CA -0.381 57.821 58.100 0.169 0.000 1.040 56 Y CB 1.725 40.297 38.460 0.187 0.000 1.228 56 Y HN 0.727 nan 8.280 nan 0.000 0.451 57 Q N 6.534 125.788 119.800 -0.911 0.000 2.333 57 Q HA 0.300 4.641 4.340 0.001 0.000 0.268 57 Q C -1.883 173.364 176.000 -1.255 0.000 1.007 57 Q CA -0.945 54.359 55.803 -0.832 0.000 0.810 57 Q CB 1.203 29.670 28.738 -0.452 0.000 1.264 57 Q HN 0.760 nan 8.270 nan 0.000 0.452 58 F N 4.630 123.955 119.950 -1.042 0.000 2.438 58 F HA 0.300 4.827 4.527 0.001 0.000 0.360 58 F C -0.465 175.117 175.800 -0.363 0.000 1.118 58 F CA -0.144 57.510 58.000 -0.577 0.000 1.164 58 F CB 0.422 39.187 39.000 -0.393 0.000 1.131 58 F HN 0.490 nan 8.300 nan 0.000 0.527 59 R N 5.376 125.457 120.500 -0.699 0.000 2.407 59 R HA 0.263 4.603 4.340 0.001 0.000 0.298 59 R C -1.416 174.577 176.300 -0.513 0.000 1.166 59 R CA -0.513 55.289 56.100 -0.497 0.000 1.006 59 R CB 0.634 30.715 30.300 -0.365 0.000 1.145 59 R HN 0.629 nan 8.270 nan 0.000 0.538 60 E N 4.983 124.864 120.200 -0.531 0.000 2.183 60 E HA 0.240 4.590 4.350 0.001 0.000 0.250 60 E C -1.494 175.034 176.600 -0.120 0.000 0.901 60 E CA -0.440 55.771 56.400 -0.314 0.000 0.741 60 E CB 0.579 30.074 29.700 -0.341 0.000 1.182 60 E HN 0.607 nan 8.360 nan 0.000 0.425 61 K N 1.804 122.151 120.400 -0.089 0.000 2.571 61 K HA 0.840 5.161 4.320 0.001 0.000 0.289 61 K C -0.035 176.544 176.600 -0.035 0.000 1.028 61 K CA -0.757 55.503 56.287 -0.045 0.000 0.895 61 K CB 1.026 33.496 32.500 -0.049 0.000 1.534 61 K HN 0.577 nan 8.250 nan 0.000 0.421 62 G N -0.409 108.378 108.800 -0.021 0.000 2.698 62 G HA2 0.076 4.036 3.960 0.001 0.000 0.225 62 G HA3 0.076 4.036 3.960 0.001 0.000 0.225 62 G C 0.034 174.927 174.900 -0.011 0.000 1.345 62 G CA -0.505 44.584 45.100 -0.018 0.000 0.871 62 G HN 1.044 nan 8.290 nan 0.000 0.540 63 G N -1.507 107.286 108.800 -0.011 0.000 2.442 63 G HA2 0.546 4.507 3.960 0.001 0.000 0.249 63 G HA3 0.546 4.507 3.960 0.001 0.000 0.249 63 G C 0.705 175.600 174.900 -0.009 0.000 1.263 63 G CA 1.645 46.741 45.100 -0.007 0.000 0.846 63 G HN 2.040 nan 8.290 nan 0.000 0.555 64 D N -0.810 119.586 120.400 -0.006 0.000 2.603 64 D HA -0.179 4.461 4.640 0.001 0.000 0.180 64 D C 1.029 177.323 176.300 -0.009 0.000 0.972 64 D CA 1.707 55.702 54.000 -0.008 0.000 1.022 64 D CB -1.424 39.368 40.800 -0.012 0.000 1.079 64 D HN 0.996 nan 8.370 nan 0.000 0.455 65 A N 0.496 123.313 122.820 -0.005 0.000 2.425 65 A HA 0.482 4.802 4.320 0.001 0.000 0.242 65 A C 0.754 178.353 177.584 0.025 0.000 1.077 65 A CA -0.034 52.005 52.037 0.004 0.000 0.781 65 A CB 0.244 19.244 19.000 0.001 0.000 1.020 65 A HN 0.312 nan 8.150 nan 0.000 0.494 66 L N 1.057 122.311 121.223 0.051 0.000 2.452 66 L HA 0.411 4.752 4.340 0.001 0.000 0.267 66 L C 1.054 177.987 176.870 0.105 0.000 1.188 66 L CA 0.118 55.006 54.840 0.080 0.000 0.821 66 L CB 0.745 42.880 42.059 0.128 0.000 1.102 66 L HN 0.990 nan 8.230 nan 0.000 0.470 67 T N -1.417 113.193 114.554 0.092 0.000 2.838 67 T HA 0.727 5.077 4.350 0.001 0.000 0.292 67 T C 0.284 175.037 174.700 0.088 0.000 1.113 67 T CA -0.176 61.977 62.100 0.088 0.000 1.008 67 T CB 1.554 70.456 68.868 0.058 0.000 1.259 67 T HN 1.010 nan 8.240 nan 0.000 0.520 68 G N 0.758 109.605 108.800 0.078 0.000 2.594 68 G HA2 -0.352 3.609 3.960 0.001 0.000 0.297 68 G HA3 -0.352 3.609 3.960 0.001 0.000 0.297 68 G C 0.710 175.656 174.900 0.077 0.000 1.273 68 G CA 0.990 46.130 45.100 0.067 0.000 0.974 68 G HN 1.192 nan 8.290 nan 0.000 0.552 69 E N 0.250 120.487 120.200 0.062 0.000 2.160 69 E HA -0.022 4.329 4.350 0.001 0.000 0.195 69 E C 2.910 179.558 176.600 0.081 0.000 0.991 69 E CA 1.840 58.276 56.400 0.060 0.000 0.810 69 E CB -0.445 29.281 29.700 0.043 0.000 0.742 69 E HN 0.866 nan 8.360 nan 0.000 0.466 70 A N 1.359 124.232 122.820 0.088 0.000 1.933 70 A HA -0.204 4.117 4.320 0.001 0.000 0.218 70 A C 2.167 179.864 177.584 0.189 0.000 1.175 70 A CA 1.586 53.689 52.037 0.110 0.000 0.628 70 A CB -0.529 18.520 19.000 0.082 0.000 0.814 70 A HN 0.246 nan 8.150 nan 0.000 0.444 71 R N -0.187 120.438 120.500 0.207 0.000 2.075 71 R HA -0.038 4.302 4.340 0.001 0.000 0.232 71 R C 1.879 178.354 176.300 0.291 0.000 1.126 71 R CA 1.639 57.938 56.100 0.332 0.000 0.963 71 R CB -0.387 30.081 30.300 0.279 0.000 0.858 71 R HN 0.529 nan 8.270 nan 0.000 0.435 72 I N 0.997 121.660 120.570 0.155 0.000 2.226 72 I HA -0.257 3.913 4.170 0.001 0.000 0.245 72 I C 2.151 178.283 176.117 0.025 0.000 1.100 72 I CA 1.097 62.431 61.300 0.056 0.000 1.374 72 I CB -0.253 37.771 38.000 0.040 0.000 1.057 72 I HN 0.111 nan 8.210 nan 0.000 0.413 73 K N 0.438 120.888 120.400 0.083 0.000 2.097 73 K HA -0.180 4.141 4.320 0.001 0.000 0.206 73 K C 2.061 178.744 176.600 0.138 0.000 1.049 73 K CA 1.383 57.717 56.287 0.078 0.000 0.933 73 K CB -0.640 31.913 32.500 0.089 0.000 0.717 73 K HN 0.233 nan 8.250 nan 0.000 0.442 74 F N 1.879 121.864 119.950 0.059 0.000 2.146 74 F HA -0.097 4.431 4.527 0.001 0.000 0.298 74 F C 2.082 177.911 175.800 0.048 0.000 1.096 74 F CA 1.058 59.131 58.000 0.122 0.000 1.275 74 F CB -0.715 38.435 39.000 0.251 0.000 1.008 74 F HN -0.015 nan 8.300 nan 0.000 0.480 75 A N 0.345 122.932 122.820 -0.388 0.000 1.902 75 A HA -0.204 4.117 4.320 0.001 0.000 0.217 75 A C 2.160 179.416 177.584 -0.545 0.000 1.181 75 A CA 1.824 53.277 52.037 -0.974 0.000 0.623 75 A CB -0.899 17.454 19.000 -1.079 0.000 0.818 75 A HN 0.569 nan 8.150 nan 0.000 0.443 76 E N -0.136 119.873 120.200 -0.319 0.000 2.077 76 E HA -0.197 4.153 4.350 0.001 0.000 0.193 76 E C 2.040 178.497 176.600 -0.239 0.000 0.989 76 E CA 1.395 57.632 56.400 -0.273 0.000 0.800 76 E CB -0.172 29.441 29.700 -0.145 0.000 0.746 76 E HN 0.605 nan 8.360 nan 0.000 0.452 77 K N 0.517 120.842 120.400 -0.124 0.000 2.097 77 K HA -0.064 4.256 4.320 0.001 0.000 0.205 77 K C 2.183 178.729 176.600 -0.091 0.000 1.050 77 K CA 0.996 57.253 56.287 -0.050 0.000 0.938 77 K CB -0.071 32.481 32.500 0.086 0.000 0.718 77 K HN 0.038 nan 8.250 nan 0.000 0.442 78 A N 1.337 124.069 122.820 -0.146 0.000 1.930 78 A HA -0.220 4.101 4.320 0.001 0.000 0.217 78 A C 2.125 179.584 177.584 -0.208 0.000 1.175 78 A CA 1.331 53.301 52.037 -0.111 0.000 0.627 78 A CB -0.435 18.573 19.000 0.012 0.000 0.815 78 A HN 0.345 nan 8.150 nan 0.000 0.443 79 Q N -0.485 118.952 119.800 -0.606 0.000 2.119 79 Q HA -0.098 4.243 4.340 0.001 0.000 0.201 79 Q C 2.124 177.892 176.000 -0.388 0.000 0.972 79 Q CA 1.447 56.679 55.803 -0.952 0.000 0.847 79 Q CB -0.329 27.583 28.738 -1.377 0.000 0.903 79 Q HN 0.596 nan 8.270 nan 0.000 0.433 80 A N 0.639 123.297 122.820 -0.270 0.000 1.933 80 A HA -0.091 4.229 4.320 0.001 0.000 0.218 80 A C 2.251 179.782 177.584 -0.088 0.000 1.175 80 A CA 1.539 53.488 52.037 -0.146 0.000 0.628 80 A CB -0.865 18.071 19.000 -0.107 0.000 0.814 80 A HN 0.549 nan 8.150 nan 0.000 0.444 81 A N -1.048 121.723 122.820 -0.081 0.000 1.930 81 A HA -0.155 4.166 4.320 0.001 0.000 0.217 81 A C 2.276 179.848 177.584 -0.021 0.000 1.175 81 A CA 1.637 53.649 52.037 -0.042 0.000 0.627 81 A CB -1.208 17.765 19.000 -0.044 0.000 0.815 81 A HN 0.589 nan 8.150 nan 0.000 0.443 82 C N -1.222 118.070 119.300 -0.014 0.000 2.440 82 C HA -0.021 4.440 4.460 0.001 0.000 0.278 82 C C 2.789 177.807 174.990 0.046 0.000 1.295 82 C CA 1.283 60.336 59.018 0.059 0.000 1.738 82 C CB -1.182 26.663 27.740 0.174 0.000 1.987 82 C HN 0.759 nan 8.230 nan 0.000 0.492 83 R N 1.781 122.282 120.500 0.001 0.000 2.081 83 R HA -0.119 4.222 4.340 0.001 0.000 0.235 83 R C 1.853 178.162 176.300 0.016 0.000 1.131 83 R CA 1.832 57.937 56.100 0.008 0.000 0.960 83 R CB -0.629 29.653 30.300 -0.030 0.000 0.856 83 R HN 0.583 nan 8.270 nan 0.000 0.436 84 E N -0.679 119.523 120.200 0.004 0.000 2.150 84 E HA -0.099 4.252 4.350 0.001 0.000 0.193 84 E C 1.545 178.157 176.600 0.020 0.000 0.985 84 E CA 1.103 57.507 56.400 0.008 0.000 0.814 84 E CB -0.036 29.664 29.700 -0.000 0.000 0.752 84 E HN 0.523 nan 8.360 nan 0.000 0.466 85 A N 0.092 122.931 122.820 0.031 0.000 2.178 85 A HA 0.264 4.584 4.320 0.001 0.000 0.211 85 A C 1.633 179.253 177.584 0.060 0.000 1.157 85 A CA 0.710 52.772 52.037 0.042 0.000 0.780 85 A CB -0.065 18.963 19.000 0.046 0.000 0.828 85 A HN 0.290 nan 8.150 nan 0.000 0.476 86 G N -1.026 107.818 108.800 0.074 0.000 2.198 86 G HA2 -0.145 3.815 3.960 0.001 0.000 0.257 86 G HA3 -0.145 3.815 3.960 0.001 0.000 0.257 86 G C -0.050 174.957 174.900 0.179 0.000 1.042 86 G CA 0.279 45.445 45.100 0.110 0.000 0.791 86 G HN 0.845 nan 8.290 nan 0.000 0.502 87 V N 0.473 120.474 119.914 0.144 0.000 2.628 87 V HA 0.571 4.691 4.120 0.001 0.000 0.306 87 V C -1.809 174.321 176.094 0.060 0.000 1.045 87 V CA -1.873 60.491 62.300 0.106 0.000 0.905 87 V CB 2.217 34.103 31.823 0.104 0.000 0.997 87 V HN 0.108 nan 8.190 nan 0.000 0.436 88 P HA 0.176 nan 4.420 nan 0.000 0.271 88 P C -1.129 176.232 177.300 0.102 0.000 1.218 88 P CA -0.052 62.969 63.100 -0.132 0.000 0.780 88 P CB 0.317 31.788 31.700 -0.382 0.000 0.901 89 F N 4.121 124.070 119.950 -0.001 0.000 2.402 89 F HA 0.448 4.975 4.527 0.001 0.000 0.355 89 F C -0.939 174.885 175.800 0.041 0.000 1.123 89 F CA -0.739 57.310 58.000 0.082 0.000 1.021 89 F CB 0.432 39.478 39.000 0.076 0.000 1.160 89 F HN 0.063 nan 8.300 nan 0.000 0.451 90 I N 7.162 127.502 120.570 -0.383 0.000 2.412 90 I HA 0.371 4.542 4.170 0.001 0.000 0.296 90 I C -0.532 175.277 176.117 -0.514 0.000 0.987 90 I CA -0.973 60.147 61.300 -0.300 0.000 1.180 90 I CB 1.476 39.437 38.000 -0.064 0.000 1.340 90 I HN 0.237 nan 8.210 nan 0.000 0.455 91 V N 5.509 125.249 119.914 -0.290 0.000 2.472 91 V HA 0.304 4.425 4.120 0.001 0.000 0.290 91 V C 0.154 176.217 176.094 -0.052 0.000 1.037 91 V CA -0.758 61.435 62.300 -0.179 0.000 0.908 91 V CB 1.873 33.667 31.823 -0.047 0.000 0.985 91 V HN 0.745 nan 8.190 nan 0.000 0.454 92 N N 3.492 122.165 118.700 -0.044 0.000 2.479 92 N HA 0.277 5.017 4.740 0.001 0.000 0.285 92 N C 0.409 175.925 175.510 0.011 0.000 1.075 92 N CA 0.214 53.258 53.050 -0.011 0.000 0.967 92 N CB 0.945 39.381 38.487 -0.085 0.000 1.137 92 N HN 0.716 nan 8.380 nan 0.000 0.472 93 D N -0.208 120.203 120.400 0.018 0.000 3.958 93 D HA -0.266 4.374 4.640 0.001 0.000 0.210 93 D C -0.578 175.728 176.300 0.011 0.000 1.329 93 D CA 1.533 55.537 54.000 0.007 0.000 2.355 93 D CB -1.050 39.754 40.800 0.006 0.000 1.233 93 D HN 0.678 nan 8.370 nan 0.000 0.407 94 D N 1.371 121.790 120.400 0.031 0.000 2.441 94 D HA 0.163 4.803 4.640 0.001 0.000 0.243 94 D C 1.473 177.792 176.300 0.033 0.000 1.257 94 D CA 0.086 54.111 54.000 0.041 0.000 1.027 94 D CB 0.570 41.414 40.800 0.075 0.000 1.084 94 D HN 0.045 nan 8.370 nan 0.000 0.514 95 V N 3.851 123.775 119.914 0.017 0.000 2.343 95 V HA -0.203 3.918 4.120 0.001 0.000 0.247 95 V C 2.327 178.432 176.094 0.020 0.000 1.051 95 V CA 1.290 63.597 62.300 0.012 0.000 1.036 95 V CB -0.205 31.618 31.823 -0.000 0.000 0.654 95 V HN 0.469 nan 8.190 nan 0.000 0.451 96 E N -0.058 120.155 120.200 0.022 0.000 2.077 96 E HA -0.221 4.130 4.350 0.001 0.000 0.193 96 E C 2.123 178.741 176.600 0.031 0.000 0.989 96 E CA 1.174 57.588 56.400 0.023 0.000 0.800 96 E CB -0.444 29.269 29.700 0.022 0.000 0.746 96 E HN 0.482 nan 8.360 nan 0.000 0.452 97 L N 0.851 122.099 121.223 0.042 0.000 2.093 97 L HA -0.051 4.290 4.340 0.001 0.000 0.208 97 L C 2.194 179.098 176.870 0.057 0.000 1.085 97 L CA 1.893 56.763 54.840 0.050 0.000 0.755 97 L CB -0.660 41.442 42.059 0.073 0.000 0.904 97 L HN 0.036 nan 8.230 nan 0.000 0.435 98 A N -0.506 122.349 122.820 0.059 0.000 1.902 98 A HA -0.169 4.152 4.320 0.001 0.000 0.217 98 A C 2.246 179.865 177.584 0.058 0.000 1.181 98 A CA 2.034 54.112 52.037 0.069 0.000 0.623 98 A CB -0.851 18.175 19.000 0.044 0.000 0.818 98 A HN 0.498 nan 8.150 nan 0.000 0.443 99 L N -0.681 120.564 121.223 0.038 0.000 2.056 99 L HA -0.188 4.153 4.340 0.001 0.000 0.207 99 L C 2.343 179.227 176.870 0.024 0.000 1.078 99 L CA 1.605 56.462 54.840 0.028 0.000 0.749 99 L CB -0.693 41.378 42.059 0.019 0.000 0.901 99 L HN 0.493 nan 8.230 nan 0.000 0.433 100 N N 0.016 118.730 118.700 0.022 0.000 2.166 100 N HA -0.146 4.595 4.740 0.001 0.000 0.186 100 N C 1.704 177.216 175.510 0.004 0.000 1.019 100 N CA 0.877 53.934 53.050 0.012 0.000 0.856 100 N CB 0.001 38.495 38.487 0.011 0.000 0.993 100 N HN 0.289 nan 8.380 nan 0.000 0.426 101 L N 0.678 121.908 121.223 0.011 0.000 2.558 101 L HA 0.136 4.476 4.340 0.001 0.000 0.225 101 L C 0.035 176.904 176.870 -0.000 0.000 1.128 101 L CA 0.197 55.029 54.840 -0.013 0.000 0.868 101 L CB -0.016 42.035 42.059 -0.012 0.000 1.006 101 L HN 0.086 nan 8.230 nan 0.000 0.454 102 K N 0.060 120.477 120.400 0.028 0.000 3.162 102 K HA -0.166 4.154 4.320 0.001 0.000 0.268 102 K C 0.358 177.002 176.600 0.074 0.000 1.062 102 K CA 0.299 56.608 56.287 0.037 0.000 0.769 102 K CB -1.677 30.831 32.500 0.015 0.000 1.274 102 K HN 0.350 nan 8.250 nan 0.000 0.478 103 A N 0.670 123.570 122.820 0.134 0.000 2.386 103 A HA 0.063 4.383 4.320 0.001 0.000 0.246 103 A C 1.162 178.840 177.584 0.157 0.000 1.089 103 A CA 0.128 52.319 52.037 0.257 0.000 0.790 103 A CB 0.260 19.440 19.000 0.299 0.000 1.042 103 A HN 0.325 nan 8.150 nan 0.000 0.497 104 D N -0.145 120.354 120.400 0.166 0.000 2.323 104 D HA 0.220 4.860 4.640 0.001 0.000 0.209 104 D C 0.827 177.158 176.300 0.051 0.000 0.973 104 D CA 1.596 55.646 54.000 0.084 0.000 0.874 104 D CB 0.338 41.164 40.800 0.044 0.000 0.930 104 D HN 0.723 nan 8.370 nan 0.000 0.521 105 G N 0.148 108.977 108.800 0.048 0.000 2.495 105 G HA2 0.463 4.423 3.960 0.001 0.000 0.294 105 G HA3 0.463 4.423 3.960 0.001 0.000 0.294 105 G C -2.075 172.840 174.900 0.024 0.000 1.397 105 G CA -0.636 44.488 45.100 0.039 0.000 0.790 105 G HN 0.044 nan 8.290 nan 0.000 0.486 106 I N -0.894 119.693 120.570 0.029 0.000 2.686 106 I HA 0.779 4.949 4.170 0.001 0.000 0.295 106 I C -1.371 174.763 176.117 0.028 0.000 1.114 106 I CA -0.891 60.419 61.300 0.016 0.000 1.038 106 I CB 2.371 40.365 38.000 -0.010 0.000 1.238 106 I HN 0.741 nan 8.210 nan 0.000 0.420 107 H N 6.646 125.695 119.070 -0.035 0.000 2.529 107 H HA 0.820 5.377 4.556 0.001 0.000 0.348 107 H C -1.095 174.190 175.328 -0.071 0.000 1.079 107 H CA -0.543 55.474 56.048 -0.051 0.000 1.198 107 H CB 1.338 31.109 29.762 0.015 0.000 1.521 107 H HN 0.590 nan 8.280 nan 0.000 0.514 108 I N 1.712 121.976 120.570 -0.510 0.000 2.934 108 I HA 0.840 5.011 4.170 0.001 0.000 0.306 108 I C -0.271 175.676 176.117 -0.284 0.000 1.110 108 I CA -1.169 59.976 61.300 -0.258 0.000 1.019 108 I CB 2.371 40.259 38.000 -0.185 0.000 1.227 108 I HN 0.671 nan 8.210 nan 0.000 0.434 109 G N 1.462 110.201 108.800 -0.103 0.000 2.820 109 G HA2 0.310 4.271 3.960 0.001 0.000 0.291 109 G HA3 0.310 4.271 3.960 0.001 0.000 0.291 109 G C -0.004 174.870 174.900 -0.042 0.000 1.323 109 G CA -0.385 44.688 45.100 -0.046 0.000 1.055 109 G HN 0.640 nan 8.290 nan 0.000 0.520 110 Q N -0.602 119.200 119.800 0.004 0.000 2.291 110 Q HA -0.077 4.264 4.340 0.001 0.000 0.205 110 Q C 1.694 177.695 176.000 0.001 0.000 0.970 110 Q CA 1.060 56.866 55.803 0.004 0.000 0.876 110 Q CB 0.246 29.017 28.738 0.054 0.000 0.935 110 Q HN 0.837 nan 8.270 nan 0.000 0.455 111 E N 0.323 120.527 120.200 0.006 0.000 2.474 111 E HA -0.006 4.345 4.350 0.001 0.000 0.195 111 E C -0.290 176.304 176.600 -0.010 0.000 1.039 111 E CA -0.160 56.239 56.400 -0.001 0.000 0.881 111 E CB 0.550 30.251 29.700 0.003 0.000 0.970 111 E HN 0.169 nan 8.360 nan 0.000 0.486 112 D N 0.252 120.640 120.400 -0.019 0.000 2.539 112 D HA 0.280 4.921 4.640 0.001 0.000 0.280 112 D C -0.120 176.161 176.300 -0.031 0.000 1.208 112 D CA -0.310 53.675 54.000 -0.025 0.000 1.088 112 D CB 0.522 41.302 40.800 -0.033 0.000 1.149 112 D HN 0.128 nan 8.370 nan 0.000 0.596 113 A N 0.379 123.179 122.820 -0.033 0.000 2.531 113 A HA 0.025 4.345 4.320 0.001 0.000 0.236 113 A C 0.454 178.010 177.584 -0.046 0.000 1.062 113 A CA 0.042 52.059 52.037 -0.034 0.000 0.760 113 A CB -0.490 18.492 19.000 -0.031 0.000 0.995 113 A HN 0.517 nan 8.150 nan 0.000 0.501 114 N N 1.386 120.062 118.700 -0.040 0.000 2.458 114 N HA 0.244 4.985 4.740 0.001 0.000 0.258 114 N C 1.172 176.648 175.510 -0.057 0.000 1.219 114 N CA 0.714 53.737 53.050 -0.045 0.000 0.902 114 N CB 0.760 39.226 38.487 -0.035 0.000 1.076 114 N HN 0.673 nan 8.380 nan 0.000 0.455 115 A N 4.135 126.912 122.820 -0.071 0.000 1.940 115 A HA -0.214 4.107 4.320 0.001 0.000 0.219 115 A C 1.884 179.429 177.584 -0.065 0.000 1.176 115 A CA 1.517 53.503 52.037 -0.085 0.000 0.631 115 A CB -0.440 18.499 19.000 -0.102 0.000 0.814 115 A HN 0.854 nan 8.150 nan 0.000 0.446 116 K N -0.845 119.524 120.400 -0.051 0.000 2.057 116 K HA -0.184 4.136 4.320 0.001 0.000 0.207 116 K C 2.134 178.713 176.600 -0.035 0.000 1.049 116 K CA 1.567 57.830 56.287 -0.040 0.000 0.931 116 K CB -0.131 32.349 32.500 -0.032 0.000 0.714 116 K HN 0.528 nan 8.250 nan 0.000 0.440 117 E N 0.930 121.110 120.200 -0.034 0.000 2.051 117 E HA -0.155 4.196 4.350 0.001 0.000 0.192 117 E C 1.848 178.430 176.600 -0.030 0.000 0.991 117 E CA 1.170 57.554 56.400 -0.028 0.000 0.799 117 E CB -0.043 29.641 29.700 -0.026 0.000 0.748 117 E HN 0.012 nan 8.360 nan 0.000 0.449 118 V N 0.764 120.654 119.914 -0.039 0.000 2.295 118 V HA -0.242 3.879 4.120 0.001 0.000 0.246 118 V C 2.478 178.549 176.094 -0.038 0.000 1.049 118 V CA 2.001 64.276 62.300 -0.041 0.000 1.024 118 V CB -0.640 31.147 31.823 -0.060 0.000 0.648 118 V HN 0.217 nan 8.190 nan 0.000 0.447 119 R N 1.484 121.957 120.500 -0.044 0.000 2.105 119 R HA -0.112 4.228 4.340 0.001 0.000 0.239 119 R C 2.046 178.331 176.300 -0.024 0.000 1.135 119 R CA 2.011 58.089 56.100 -0.037 0.000 0.967 119 R CB -1.019 29.256 30.300 -0.041 0.000 0.861 119 R HN 0.444 nan 8.270 nan 0.000 0.442 120 A N -0.201 122.606 122.820 -0.022 0.000 1.969 120 A HA 0.107 4.428 4.320 0.001 0.000 0.218 120 A C 2.237 179.814 177.584 -0.012 0.000 1.169 120 A CA 1.451 53.479 52.037 -0.016 0.000 0.635 120 A CB -0.675 18.316 19.000 -0.015 0.000 0.810 120 A HN 0.470 nan 8.150 nan 0.000 0.445 121 A N 0.040 122.853 122.820 -0.013 0.000 2.072 121 A HA 0.207 4.528 4.320 0.001 0.000 0.216 121 A C 1.836 179.418 177.584 -0.005 0.000 1.156 121 A CA 1.020 53.052 52.037 -0.008 0.000 0.701 121 A CB -0.494 18.501 19.000 -0.009 0.000 0.816 121 A HN 0.919 nan 8.150 nan 0.000 0.458 122 I N -4.925 115.640 120.570 -0.007 0.000 3.956 122 I HA 0.475 4.646 4.170 0.001 0.000 0.333 122 I C 1.142 177.260 176.117 0.002 0.000 1.302 122 I CA 0.352 61.651 61.300 -0.001 0.000 1.122 122 I CB -0.245 37.752 38.000 -0.004 0.000 1.013 122 I HN 0.322 nan 8.210 nan 0.000 0.405 123 G N 2.812 111.611 108.800 -0.001 0.000 2.565 123 G HA2 -0.329 3.632 3.960 0.001 0.000 0.295 123 G HA3 -0.329 3.632 3.960 0.001 0.000 0.295 123 G C 0.214 175.116 174.900 0.003 0.000 1.165 123 G CA 0.664 45.765 45.100 0.002 0.000 0.977 123 G HN 0.481 nan 8.290 nan 0.000 0.546 124 D N 1.336 121.741 120.400 0.009 0.000 2.388 124 D HA 0.195 4.836 4.640 0.001 0.000 0.221 124 D C 1.349 177.661 176.300 0.019 0.000 1.133 124 D CA -0.015 53.992 54.000 0.012 0.000 0.831 124 D CB 0.078 40.887 40.800 0.015 0.000 0.962 124 D HN 0.438 nan 8.370 nan 0.000 0.502 125 M N 0.800 120.410 119.600 0.017 0.000 2.207 125 M HA 0.099 4.579 4.480 0.001 0.000 0.311 125 M C -0.001 176.312 176.300 0.023 0.000 1.127 125 M CA 0.044 55.358 55.300 0.024 0.000 1.181 125 M CB 0.940 33.553 32.600 0.023 0.000 1.409 125 M HN -0.197 nan 8.290 nan 0.000 0.461 126 I N 3.471 124.062 120.570 0.035 0.000 2.556 126 I HA 0.041 4.212 4.170 0.001 0.000 0.284 126 I C -0.612 175.526 176.117 0.034 0.000 1.114 126 I CA -0.199 61.134 61.300 0.055 0.000 1.418 126 I CB 0.584 38.633 38.000 0.083 0.000 1.394 126 I HN 0.477 nan 8.210 nan 0.000 0.552 127 L N 6.899 128.113 121.223 -0.015 0.000 2.376 127 L HA 0.722 5.062 4.340 0.001 0.000 0.275 127 L C -0.196 176.446 176.870 -0.380 0.000 0.987 127 L CA 0.082 54.842 54.840 -0.133 0.000 0.828 127 L CB 1.503 43.486 42.059 -0.127 0.000 1.249 127 L HN 0.546 nan 8.230 nan 0.000 0.409 128 G N 4.012 112.459 108.800 -0.588 0.000 2.416 128 G HA2 0.659 4.619 3.960 0.001 0.000 0.329 128 G HA3 0.659 4.619 3.960 0.001 0.000 0.329 128 G C -1.681 172.643 174.900 -0.959 0.000 1.173 128 G CA -0.539 43.772 45.100 -1.316 0.000 0.929 128 G HN 0.495 nan 8.290 nan 0.000 0.475 129 V N 0.872 120.331 119.914 -0.759 0.000 2.638 129 V HA 0.409 4.529 4.120 0.001 0.000 0.306 129 V C 0.147 176.049 176.094 -0.319 0.000 1.052 129 V CA -0.858 61.106 62.300 -0.560 0.000 0.885 129 V CB 1.941 33.562 31.823 -0.335 0.000 0.999 129 V HN 0.764 nan 8.190 nan 0.000 0.424 130 S N 3.366 118.922 115.700 -0.241 0.000 2.528 130 S HA 0.720 5.191 4.470 0.001 0.000 0.277 130 S C 0.171 174.581 174.600 -0.317 0.000 1.297 130 S CA -0.111 58.031 58.200 -0.097 0.000 1.052 130 S CB 1.060 64.290 63.200 0.050 0.000 0.917 130 S HN 1.100 nan 8.310 nan 0.000 0.492 131 A N 2.638 125.188 122.820 -0.449 0.000 2.475 131 A HA 0.725 5.045 4.320 0.001 0.000 0.301 131 A C -0.236 176.937 177.584 -0.684 0.000 1.059 131 A CA -0.702 51.041 52.037 -0.490 0.000 0.710 131 A CB 0.969 19.842 19.000 -0.212 0.000 1.288 131 A HN 0.946 nan 8.150 nan 0.000 0.408 132 H N 0.242 119.305 119.070 -0.012 0.000 3.440 132 H HA 0.168 4.725 4.556 0.001 0.000 0.259 132 H C 0.292 175.611 175.328 -0.014 0.000 1.120 132 H CA 1.045 57.085 56.048 -0.014 0.000 1.191 132 H CB 0.773 30.526 29.762 -0.015 0.000 1.537 132 H HN 0.813 nan 8.280 nan 0.000 0.547 133 T N -2.639 111.946 114.554 0.050 0.000 2.901 133 T HA 0.286 4.636 4.350 0.001 0.000 0.293 133 T C 1.088 175.789 174.700 0.000 0.000 1.084 133 T CA -0.811 61.307 62.100 0.030 0.000 1.008 133 T CB 2.547 71.436 68.868 0.034 0.000 1.170 133 T HN -0.123 nan 8.240 nan 0.000 0.509 134 M N 2.143 121.744 119.600 0.001 0.000 2.108 134 M HA -0.055 4.425 4.480 0.001 0.000 0.261 134 M C 2.320 178.614 176.300 -0.010 0.000 1.066 134 M CA 2.691 57.988 55.300 -0.005 0.000 1.107 134 M CB -1.102 31.497 32.600 -0.002 0.000 1.356 134 M HN 0.866 nan 8.290 nan 0.000 0.406 135 S N -0.608 115.088 115.700 -0.007 0.000 2.368 135 S HA -0.171 4.299 4.470 0.001 0.000 0.225 135 S C 1.766 176.355 174.600 -0.019 0.000 1.030 135 S CA 1.532 59.726 58.200 -0.010 0.000 0.999 135 S CB -0.958 62.239 63.200 -0.005 0.000 0.844 135 S HN 0.698 nan 8.310 nan 0.000 0.459 136 E N 0.917 121.105 120.200 -0.022 0.000 2.150 136 E HA -0.033 4.317 4.350 0.001 0.000 0.193 136 E C 2.151 178.717 176.600 -0.057 0.000 0.985 136 E CA 1.088 57.464 56.400 -0.040 0.000 0.814 136 E CB -0.360 29.313 29.700 -0.045 0.000 0.752 136 E HN 0.411 nan 8.360 nan 0.000 0.466 137 V N 1.786 121.670 119.914 -0.050 0.000 2.358 137 V HA -0.250 3.871 4.120 0.001 0.000 0.246 137 V C 2.101 178.171 176.094 -0.039 0.000 1.047 137 V CA 1.742 64.013 62.300 -0.049 0.000 1.035 137 V CB -0.353 31.450 31.823 -0.034 0.000 0.658 137 V HN 0.179 nan 8.190 nan 0.000 0.452 138 K N -0.276 120.106 120.400 -0.030 0.000 2.097 138 K HA -0.220 4.101 4.320 0.001 0.000 0.205 138 K C 2.271 178.852 176.600 -0.030 0.000 1.050 138 K CA 1.434 57.706 56.287 -0.025 0.000 0.938 138 K CB -0.170 32.319 32.500 -0.018 0.000 0.718 138 K HN 0.315 nan 8.250 nan 0.000 0.442 139 Q N 0.995 120.774 119.800 -0.035 0.000 2.119 139 Q HA -0.071 4.270 4.340 0.001 0.000 0.201 139 Q C 1.815 177.784 176.000 -0.051 0.000 0.972 139 Q CA 1.691 57.471 55.803 -0.038 0.000 0.847 139 Q CB -0.174 28.542 28.738 -0.037 0.000 0.903 139 Q HN 0.301 nan 8.270 nan 0.000 0.433 140 A N 0.260 123.041 122.820 -0.065 0.000 1.898 140 A HA -0.211 4.109 4.320 0.001 0.000 0.216 140 A C 2.040 179.580 177.584 -0.074 0.000 1.181 140 A CA 1.628 53.614 52.037 -0.086 0.000 0.620 140 A CB -0.705 18.229 19.000 -0.111 0.000 0.819 140 A HN 0.575 nan 8.150 nan 0.000 0.442 141 E N -0.462 119.705 120.200 -0.054 0.000 2.077 141 E HA -0.234 4.116 4.350 0.001 0.000 0.193 141 E C 2.027 178.606 176.600 -0.035 0.000 0.989 141 E CA 1.259 57.635 56.400 -0.040 0.000 0.800 141 E CB -0.133 29.552 29.700 -0.026 0.000 0.746 141 E HN 0.751 nan 8.360 nan 0.000 0.452 142 E N 0.092 120.272 120.200 -0.034 0.000 2.110 142 E HA -0.197 4.153 4.350 0.001 0.000 0.193 142 E C 1.215 177.795 176.600 -0.033 0.000 0.988 142 E CA 1.329 57.712 56.400 -0.029 0.000 0.804 142 E CB 0.107 29.792 29.700 -0.026 0.000 0.745 142 E HN 0.241 nan 8.360 nan 0.000 0.458 143 D N -1.088 119.286 120.400 -0.043 0.000 2.348 143 D HA -0.006 4.635 4.640 0.001 0.000 0.216 143 D C 1.056 177.326 176.300 -0.050 0.000 0.970 143 D CA 1.143 55.115 54.000 -0.048 0.000 0.889 143 D CB 0.588 41.352 40.800 -0.060 0.000 0.912 143 D HN 0.406 nan 8.370 nan 0.000 0.524 144 G N -0.019 108.751 108.800 -0.050 0.000 2.143 144 G HA2 -0.095 3.866 3.960 0.001 0.000 0.175 144 G HA3 -0.095 3.866 3.960 0.001 0.000 0.175 144 G C 0.410 175.272 174.900 -0.063 0.000 1.004 144 G CA -0.004 45.069 45.100 -0.046 0.000 0.671 144 G HN 0.549 nan 8.290 nan 0.000 0.512 145 A N -0.067 122.701 122.820 -0.087 0.000 2.445 145 A HA 0.568 4.888 4.320 0.001 0.000 0.242 145 A C 1.114 178.647 177.584 -0.084 0.000 1.075 145 A CA 0.726 52.685 52.037 -0.130 0.000 0.777 145 A CB 0.380 19.272 19.000 -0.180 0.000 1.013 145 A HN 0.171 nan 8.150 nan 0.000 0.493 146 D N -0.878 119.472 120.400 -0.083 0.000 2.327 146 D HA 0.153 4.794 4.640 0.001 0.000 0.205 146 D C -0.256 176.116 176.300 0.119 0.000 0.989 146 D CA 1.571 55.586 54.000 0.026 0.000 0.873 146 D CB 0.173 41.021 40.800 0.080 0.000 0.955 146 D HN 0.663 nan 8.370 nan 0.000 0.515 147 Y N -1.255 119.045 120.300 -0.001 0.000 2.677 147 Y HA 0.461 5.011 4.550 0.001 0.000 0.334 147 Y C -1.395 174.519 175.900 0.023 0.000 1.196 147 Y CA -1.666 56.445 58.100 0.017 0.000 1.059 147 Y CB 0.827 39.308 38.460 0.036 0.000 1.315 147 Y HN -0.245 nan 8.280 nan 0.000 0.455 148 V N -0.345 119.687 119.914 0.195 0.000 2.823 148 V HA 1.025 5.146 4.120 0.001 0.000 0.312 148 V C -0.087 176.167 176.094 0.265 0.000 1.072 148 V CA -0.455 61.896 62.300 0.085 0.000 0.937 148 V CB 1.506 33.330 31.823 0.001 0.000 1.013 148 V HN 1.494 nan 8.190 nan 0.000 0.430 149 G N 3.911 112.843 108.800 0.220 0.000 2.415 149 G HA2 0.642 4.603 3.960 0.001 0.000 0.317 149 G HA3 0.642 4.603 3.960 0.001 0.000 0.317 149 G C -0.816 174.106 174.900 0.037 0.000 1.152 149 G CA -0.682 44.532 45.100 0.190 0.000 0.956 149 G HN 0.792 nan 8.290 nan 0.000 0.458 150 L N 2.372 123.606 121.223 0.018 0.000 2.317 150 L HA 0.905 5.246 4.340 0.001 0.000 0.281 150 L C 0.733 177.602 176.870 -0.001 0.000 1.024 150 L CA -0.540 54.290 54.840 -0.017 0.000 0.810 150 L CB 1.810 43.861 42.059 -0.013 0.000 1.240 150 L HN 0.759 nan 8.230 nan 0.000 0.427 151 G N 2.752 111.579 108.800 0.045 0.000 2.323 151 G HA2 0.236 4.197 3.960 0.001 0.000 0.291 151 G HA3 0.236 4.197 3.960 0.001 0.000 0.291 151 G C -3.276 171.700 174.900 0.127 0.000 1.278 151 G CA -0.608 44.516 45.100 0.041 0.000 0.860 151 G HN 0.320 nan 8.290 nan 0.000 0.504 152 P HA 0.335 nan 4.420 nan 0.000 0.276 152 P C 0.794 178.049 177.300 -0.074 0.000 1.235 152 P CA -0.323 62.772 63.100 -0.009 0.000 0.772 152 P CB 1.356 33.054 31.700 -0.004 0.000 0.871 153 I N 2.358 122.830 120.570 -0.164 0.000 2.233 153 I HA -0.091 4.079 4.170 0.001 0.000 0.243 153 I C 0.991 176.804 176.117 -0.507 0.000 1.093 153 I CA 1.423 62.471 61.300 -0.421 0.000 1.380 153 I CB -1.094 36.505 38.000 -0.668 0.000 1.067 153 I HN 0.346 nan 8.210 nan 0.000 0.413 154 Y N -0.518 119.789 120.300 0.011 0.000 2.633 154 Y HA 0.451 5.001 4.550 0.000 0.000 0.339 154 Y C -2.255 173.648 175.900 0.005 0.000 1.045 154 Y CA -2.753 55.352 58.100 0.009 0.000 1.098 154 Y CB 0.423 38.890 38.460 0.012 0.000 1.296 154 Y HN -0.216 nan 8.280 nan 0.000 0.494 155 P HA 0.054 nan 4.420 nan 0.000 0.265 155 P C -0.555 176.792 177.300 0.079 0.000 1.193 155 P CA 0.359 63.513 63.100 0.091 0.000 0.765 155 P CB 0.685 32.426 31.700 0.068 0.000 0.823 156 T N 0.890 115.472 114.554 0.047 0.000 2.932 156 T HA 0.281 4.632 4.350 0.001 0.000 0.318 156 T C -0.253 174.456 174.700 0.015 0.000 1.265 156 T CA -0.491 61.630 62.100 0.035 0.000 1.036 156 T CB 1.067 69.956 68.868 0.035 0.000 1.209 156 T HN 0.341 nan 8.240 nan 0.000 0.484 157 E N 1.448 121.654 120.200 0.011 0.000 2.601 157 E HA 0.126 4.477 4.350 0.001 0.000 0.219 157 E C 1.250 177.848 176.600 -0.003 0.000 0.964 157 E CA 0.001 56.402 56.400 0.002 0.000 1.050 157 E CB 0.550 30.252 29.700 0.004 0.000 1.068 157 E HN 0.673 nan 8.360 nan 0.000 0.496 158 T N 1.468 116.020 114.554 -0.003 0.000 2.720 158 T HA -0.160 4.190 4.350 0.001 0.000 0.268 158 T C 1.029 175.714 174.700 -0.024 0.000 1.037 158 T CA 1.266 63.359 62.100 -0.011 0.000 1.144 158 T CB 0.013 68.873 68.868 -0.013 0.000 0.864 158 T HN -0.022 nan 8.240 nan 0.000 0.444 159 K N 1.898 122.282 120.400 -0.026 0.000 2.293 159 K HA 0.215 4.536 4.320 0.001 0.000 0.267 159 K C 1.228 177.813 176.600 -0.025 0.000 1.010 159 K CA -0.596 55.672 56.287 -0.032 0.000 0.875 159 K CB 0.933 33.410 32.500 -0.038 0.000 1.106 159 K HN 0.165 nan 8.250 nan 0.000 0.450 160 K N 2.473 122.859 120.400 -0.024 0.000 2.025 160 K HA -0.129 4.192 4.320 0.001 0.000 0.207 160 K C 0.040 176.624 176.600 -0.026 0.000 1.049 160 K CA 1.455 57.729 56.287 -0.021 0.000 0.933 160 K CB -0.178 32.311 32.500 -0.019 0.000 0.714 160 K HN 0.561 nan 8.250 nan 0.000 0.438 161 D N 2.692 123.074 120.400 -0.030 0.000 2.631 161 D HA 0.017 4.657 4.640 0.001 0.000 0.227 161 D C -0.438 175.830 176.300 -0.054 0.000 1.146 161 D CA -0.316 53.662 54.000 -0.038 0.000 1.009 161 D CB 0.199 40.979 40.800 -0.033 0.000 1.057 161 D HN 0.319 nan 8.370 nan 0.000 0.509 162 T N -1.649 112.870 114.554 -0.059 0.000 2.943 162 T HA 0.544 4.894 4.350 0.001 0.000 0.284 162 T C 0.563 175.191 174.700 -0.120 0.000 1.015 162 T CA -1.071 60.977 62.100 -0.085 0.000 1.042 162 T CB 2.076 70.911 68.868 -0.055 0.000 1.055 162 T HN 0.115 nan 8.240 nan 0.000 0.500 163 R N 0.386 120.763 120.500 -0.205 0.000 2.574 163 R HA 0.616 4.956 4.340 0.001 0.000 0.266 163 R C 0.639 176.868 176.300 -0.119 0.000 1.157 163 R CA -0.728 55.246 56.100 -0.210 0.000 1.187 163 R CB 0.314 30.377 30.300 -0.395 0.000 1.179 163 R HN 0.900 nan 8.270 nan 0.000 0.600 164 A N 1.006 123.775 122.820 -0.086 0.000 2.540 164 A HA 0.086 4.406 4.320 0.001 0.000 0.239 164 A C 0.266 177.830 177.584 -0.034 0.000 1.061 164 A CA -0.246 51.764 52.037 -0.046 0.000 0.758 164 A CB 0.084 19.064 19.000 -0.033 0.000 0.991 164 A HN 0.411 nan 8.150 nan 0.000 0.502 165 V N 3.271 123.174 119.914 -0.019 0.000 2.599 165 V HA -0.001 4.120 4.120 0.001 0.000 0.300 165 V C 1.414 177.497 176.094 -0.020 0.000 1.034 165 V CA 1.420 63.711 62.300 -0.014 0.000 1.115 165 V CB 0.586 32.414 31.823 0.008 0.000 0.934 165 V HN 1.088 nan 8.190 nan 0.000 0.485 166 Q N 4.007 123.785 119.800 -0.037 0.000 2.149 166 Q HA 0.396 4.737 4.340 0.001 0.000 0.221 166 Q C 0.859 176.820 176.000 -0.066 0.000 0.807 166 Q CA 0.255 56.037 55.803 -0.036 0.000 1.000 166 Q CB 0.835 29.562 28.738 -0.018 0.000 1.157 166 Q HN 0.963 nan 8.270 nan 0.000 0.487 167 G N 1.783 110.510 108.800 -0.122 0.000 2.582 167 G HA2 -0.389 3.571 3.960 0.001 0.000 0.288 167 G HA3 -0.389 3.571 3.960 0.001 0.000 0.288 167 G C 0.559 175.353 174.900 -0.177 0.000 1.247 167 G CA 0.945 45.938 45.100 -0.177 0.000 0.972 167 G HN 0.796 nan 8.290 nan 0.000 0.557 168 V N -1.347 118.500 119.914 -0.113 0.000 3.342 168 V HA 0.465 4.586 4.120 0.001 0.000 0.322 168 V C 2.318 178.390 176.094 -0.037 0.000 1.370 168 V CA 1.368 63.621 62.300 -0.077 0.000 1.170 168 V CB -0.270 31.525 31.823 -0.047 0.000 1.101 168 V HN 1.735 nan 8.190 nan 0.000 0.442 169 S N 1.406 117.086 115.700 -0.032 0.000 2.359 169 S HA -0.229 4.241 4.470 0.001 0.000 0.224 169 S C 1.819 176.414 174.600 -0.010 0.000 1.035 169 S CA 1.899 60.090 58.200 -0.014 0.000 1.018 169 S CB -0.623 62.571 63.200 -0.010 0.000 0.876 169 S HN 0.580 nan 8.310 nan 0.000 0.448 170 L N 1.608 122.824 121.223 -0.012 0.000 2.093 170 L HA 0.225 4.566 4.340 0.001 0.000 0.208 170 L C 2.238 179.105 176.870 -0.006 0.000 1.085 170 L CA 1.273 56.109 54.840 -0.006 0.000 0.755 170 L CB -0.690 41.367 42.059 -0.003 0.000 0.904 170 L HN 0.384 nan 8.230 nan 0.000 0.435 171 I N -0.487 120.077 120.570 -0.010 0.000 2.163 171 I HA -0.315 3.856 4.170 0.001 0.000 0.243 171 I C 2.346 178.465 176.117 0.003 0.000 1.085 171 I CA 1.600 62.898 61.300 -0.003 0.000 1.347 171 I CB -0.400 37.596 38.000 -0.007 0.000 1.044 171 I HN 0.349 nan 8.210 nan 0.000 0.408 172 E N 0.911 121.112 120.200 0.002 0.000 2.072 172 E HA -0.188 4.162 4.350 0.001 0.000 0.191 172 E C 2.364 178.968 176.600 0.007 0.000 0.985 172 E CA 1.235 57.639 56.400 0.007 0.000 0.801 172 E CB -0.197 29.507 29.700 0.007 0.000 0.750 172 E HN 0.520 nan 8.360 nan 0.000 0.452 173 A N 1.008 123.831 122.820 0.004 0.000 1.902 173 A HA -0.137 4.183 4.320 0.001 0.000 0.217 173 A C 2.503 180.089 177.584 0.004 0.000 1.181 173 A CA 1.084 53.123 52.037 0.004 0.000 0.623 173 A CB -0.633 18.369 19.000 0.002 0.000 0.818 173 A HN 0.108 nan 8.150 nan 0.000 0.443 174 V N 0.237 120.153 119.914 0.003 0.000 2.295 174 V HA -0.230 3.890 4.120 0.001 0.000 0.246 174 V C 2.728 178.827 176.094 0.007 0.000 1.049 174 V CA 2.056 64.358 62.300 0.004 0.000 1.024 174 V CB -0.755 31.070 31.823 0.004 0.000 0.648 174 V HN 0.451 nan 8.190 nan 0.000 0.447 175 R N 0.009 120.515 120.500 0.010 0.000 2.115 175 R HA -0.087 4.254 4.340 0.001 0.000 0.230 175 R C 2.283 178.589 176.300 0.011 0.000 1.111 175 R CA 1.072 57.179 56.100 0.012 0.000 0.976 175 R CB -0.882 29.427 30.300 0.016 0.000 0.870 175 R HN 0.343 nan 8.270 nan 0.000 0.445 176 R N 1.417 121.923 120.500 0.009 0.000 2.148 176 R HA -0.032 4.308 4.340 0.001 0.000 0.227 176 R C 1.581 177.885 176.300 0.007 0.000 1.103 176 R CA 1.374 57.480 56.100 0.009 0.000 0.983 176 R CB -0.193 30.112 30.300 0.008 0.000 0.874 176 R HN 0.279 nan 8.270 nan 0.000 0.451 177 Q N -1.107 118.697 119.800 0.006 0.000 2.403 177 Q HA 0.163 4.504 4.340 0.001 0.000 0.203 177 Q C 0.312 176.314 176.000 0.005 0.000 0.932 177 Q CA 0.522 56.328 55.803 0.004 0.000 0.945 177 Q CB 0.602 29.341 28.738 0.003 0.000 1.045 177 Q HN 0.599 nan 8.270 nan 0.000 0.511 178 G N 1.399 110.203 108.800 0.006 0.000 2.136 178 G HA2 -0.261 3.700 3.960 0.001 0.000 0.242 178 G HA3 -0.261 3.700 3.960 0.001 0.000 0.242 178 G C 0.080 174.984 174.900 0.007 0.000 0.989 178 G CA -0.225 44.879 45.100 0.007 0.000 0.682 178 G HN 0.330 nan 8.290 nan 0.000 0.522 179 I N 2.052 122.626 120.570 0.007 0.000 2.352 179 I HA 0.313 4.483 4.170 0.001 0.000 0.290 179 I C 1.435 177.559 176.117 0.012 0.000 1.036 179 I CA 0.394 61.698 61.300 0.007 0.000 1.336 179 I CB 1.467 39.470 38.000 0.004 0.000 1.407 179 I HN 0.243 nan 8.210 nan 0.000 0.497 180 S N 6.332 122.040 115.700 0.013 0.000 2.582 180 S HA 0.257 4.727 4.470 0.001 0.000 0.234 180 S C 0.417 175.031 174.600 0.023 0.000 0.961 180 S CA -0.528 57.683 58.200 0.018 0.000 0.953 180 S CB -0.179 63.031 63.200 0.016 0.000 0.800 180 S HN 0.591 nan 8.310 nan 0.000 0.471 181 I N 2.544 123.128 120.570 0.023 0.000 2.813 181 I HA 0.214 4.384 4.170 0.001 0.000 0.287 181 I C -2.479 173.669 176.117 0.051 0.000 1.196 181 I CA -2.164 59.156 61.300 0.033 0.000 1.421 181 I CB 0.933 38.948 38.000 0.025 0.000 1.365 181 I HN 0.051 nan 8.210 nan 0.000 0.591 182 P HA 0.173 nan 4.420 nan 0.000 0.264 182 P C -1.035 176.338 177.300 0.121 0.000 1.193 182 P CA 0.540 63.694 63.100 0.089 0.000 0.763 182 P CB 0.323 32.090 31.700 0.111 0.000 0.810 183 I N 2.862 123.485 120.570 0.088 0.000 2.545 183 I HA 0.451 4.622 4.170 0.001 0.000 0.292 183 I C -0.520 175.643 176.117 0.076 0.000 1.040 183 I CA -1.017 60.340 61.300 0.095 0.000 1.068 183 I CB 2.425 40.459 38.000 0.057 0.000 1.251 183 I HN 0.050 nan 8.210 nan 0.000 0.424 184 V N 5.135 125.109 119.914 0.100 0.000 2.588 184 V HA 0.776 4.897 4.120 0.001 0.000 0.304 184 V C 0.042 176.163 176.094 0.045 0.000 1.042 184 V CA -0.159 62.180 62.300 0.065 0.000 0.877 184 V CB 1.863 33.734 31.823 0.081 0.000 0.996 184 V HN 0.837 nan 8.190 nan 0.000 0.425 185 G N 5.408 114.216 108.800 0.015 0.000 2.448 185 G HA2 0.683 4.644 3.960 0.001 0.000 0.285 185 G HA3 0.683 4.644 3.960 0.001 0.000 0.285 185 G C -0.999 173.884 174.900 -0.030 0.000 1.176 185 G CA -0.408 44.685 45.100 -0.013 0.000 0.852 185 G HN 0.977 nan 8.290 nan 0.000 0.530 186 I N -0.351 120.193 120.570 -0.042 0.000 2.918 186 I HA 0.661 4.831 4.170 0.001 0.000 0.301 186 I C -0.288 175.812 176.117 -0.028 0.000 1.312 186 I CA -0.243 61.027 61.300 -0.051 0.000 1.007 186 I CB 2.279 40.222 38.000 -0.095 0.000 1.281 186 I HN 1.266 nan 8.210 nan 0.000 0.440 187 G N 4.084 112.885 108.800 0.001 0.000 3.152 187 G HA2 0.399 4.359 3.960 0.001 0.000 0.666 187 G HA3 0.399 4.359 3.960 0.001 0.000 0.666 187 G C 0.396 175.376 174.900 0.132 0.000 1.205 187 G CA -0.366 44.755 45.100 0.035 0.000 1.178 187 G HN 1.852 nan 8.290 nan 0.000 0.510 188 G N 0.419 109.296 108.800 0.129 0.000 2.203 188 G HA2 -0.227 3.734 3.960 0.001 0.000 0.263 188 G HA3 -0.227 3.734 3.960 0.001 0.000 0.263 188 G C 0.619 175.657 174.900 0.231 0.000 1.012 188 G CA 0.682 45.884 45.100 0.171 0.000 0.749 188 G HN 1.538 nan 8.290 nan 0.000 0.512 189 I N 1.601 122.314 120.570 0.239 0.000 2.441 189 I HA 0.443 4.614 4.170 0.001 0.000 0.287 189 I C 1.161 177.432 176.117 0.257 0.000 1.049 189 I CA 0.555 62.019 61.300 0.273 0.000 1.381 189 I CB 1.071 39.209 38.000 0.231 0.000 1.409 189 I HN 0.345 nan 8.210 nan 0.000 0.523 190 T N 2.404 117.088 114.554 0.217 0.000 2.888 190 T HA 0.507 4.857 4.350 0.001 0.000 0.288 190 T C 0.968 175.708 174.700 0.065 0.000 1.063 190 T CA -0.784 61.438 62.100 0.202 0.000 1.010 190 T CB 1.344 70.219 68.868 0.012 0.000 1.214 190 T HN 0.391 nan 8.240 nan 0.000 0.533 191 I N 0.509 120.888 120.570 -0.320 0.000 2.454 191 I HA -0.101 4.070 4.170 0.001 0.000 0.254 191 I C 1.581 177.552 176.117 -0.242 0.000 1.156 191 I CA 1.131 62.101 61.300 -0.550 0.000 1.433 191 I CB -0.282 37.320 38.000 -0.665 0.000 1.082 191 I HN 0.651 nan 8.210 nan 0.000 0.432 192 D N 1.056 121.354 120.400 -0.170 0.000 2.277 192 D HA -0.083 4.558 4.640 0.001 0.000 0.208 192 D C 1.097 177.316 176.300 -0.136 0.000 0.962 192 D CA 0.898 54.816 54.000 -0.137 0.000 0.865 192 D CB -0.215 40.512 40.800 -0.122 0.000 0.939 192 D HN 0.539 nan 8.370 nan 0.000 0.510 193 N N -0.357 118.260 118.700 -0.139 0.000 2.200 193 N HA 0.195 4.936 4.740 0.001 0.000 0.224 193 N C 1.012 176.542 175.510 0.034 0.000 1.179 193 N CA -0.015 52.944 53.050 -0.151 0.000 0.877 193 N CB 0.279 38.451 38.487 -0.526 0.000 1.072 193 N HN -0.087 nan 8.380 nan 0.000 0.519 194 A N 0.586 123.429 122.820 0.038 0.000 1.930 194 A HA 0.342 4.662 4.320 0.001 0.000 0.215 194 A C 2.352 179.911 177.584 -0.041 0.000 1.176 194 A CA 1.198 53.297 52.037 0.102 0.000 0.632 194 A CB -0.943 18.184 19.000 0.211 0.000 0.819 194 A HN 0.381 nan 8.150 nan 0.000 0.445 195 A N 0.767 123.430 122.820 -0.263 0.000 1.884 195 A HA -0.142 4.178 4.320 0.001 0.000 0.219 195 A C 0.220 177.658 177.584 -0.243 0.000 1.197 195 A CA 2.180 53.858 52.037 -0.599 0.000 0.637 195 A CB -1.875 16.434 19.000 -1.152 0.000 0.827 195 A HN 0.439 nan 8.150 nan 0.000 0.450 196 P HA -0.107 nan 4.420 nan 0.000 0.218 196 P C 1.499 178.819 177.300 0.034 0.000 1.146 196 P CA 1.348 64.459 63.100 0.018 0.000 0.813 196 P CB -0.119 31.630 31.700 0.081 0.000 0.778 197 V N -0.500 119.438 119.914 0.039 0.000 2.358 197 V HA -0.196 3.925 4.120 0.001 0.000 0.246 197 V C 2.271 178.384 176.094 0.031 0.000 1.047 197 V CA 1.483 63.798 62.300 0.026 0.000 1.035 197 V CB -0.981 30.866 31.823 0.039 0.000 0.658 197 V HN 0.051 nan 8.190 nan 0.000 0.452 198 I N 0.075 120.668 120.570 0.038 0.000 2.286 198 I HA -0.197 3.973 4.170 0.001 0.000 0.245 198 I C 2.582 178.750 176.117 0.085 0.000 1.104 198 I CA 1.462 62.803 61.300 0.069 0.000 1.397 198 I CB -1.346 36.717 38.000 0.106 0.000 1.072 198 I HN 0.426 nan 8.210 nan 0.000 0.417 199 Q N 0.623 120.480 119.800 0.095 0.000 2.226 199 Q HA -0.114 4.227 4.340 0.001 0.000 0.204 199 Q C 2.235 178.276 176.000 0.068 0.000 0.975 199 Q CA 1.611 57.479 55.803 0.108 0.000 0.866 199 Q CB -0.216 28.598 28.738 0.125 0.000 0.915 199 Q HN 0.529 nan 8.270 nan 0.000 0.440 200 A N -0.096 122.753 122.820 0.049 0.000 2.119 200 A HA 0.171 4.492 4.320 0.001 0.000 0.217 200 A C 1.591 179.193 177.584 0.031 0.000 1.153 200 A CA 1.191 53.248 52.037 0.033 0.000 0.692 200 A CB -0.077 18.934 19.000 0.017 0.000 0.799 200 A HN 0.488 nan 8.150 nan 0.000 0.458 201 G N -2.846 105.977 108.800 0.038 0.000 2.227 201 G HA2 0.241 4.202 3.960 0.001 0.000 0.168 201 G HA3 0.241 4.202 3.960 0.001 0.000 0.168 201 G C 0.375 175.296 174.900 0.035 0.000 1.006 201 G CA 0.060 45.182 45.100 0.036 0.000 0.684 201 G HN 1.344 nan 8.290 nan 0.000 0.489 202 A N 0.331 123.171 122.820 0.035 0.000 2.366 202 A HA 0.558 4.879 4.320 0.001 0.000 0.249 202 A C 0.904 178.512 177.584 0.040 0.000 1.084 202 A CA 0.707 52.764 52.037 0.035 0.000 0.794 202 A CB 0.328 19.345 19.000 0.029 0.000 1.034 202 A HN 0.159 nan 8.150 nan 0.000 0.491 203 D N 0.166 120.588 120.400 0.036 0.000 2.349 203 D HA 0.320 4.961 4.640 0.001 0.000 0.214 203 D C 0.685 177.000 176.300 0.025 0.000 1.063 203 D CA 1.353 55.371 54.000 0.030 0.000 0.847 203 D CB 0.580 41.392 40.800 0.020 0.000 0.933 203 D HN 0.794 nan 8.370 nan 0.000 0.513 204 G N 0.144 108.962 108.800 0.030 0.000 2.322 204 G HA2 0.380 4.340 3.960 0.001 0.000 0.295 204 G HA3 0.380 4.340 3.960 0.001 0.000 0.295 204 G C -1.513 173.406 174.900 0.032 0.000 1.369 204 G CA -0.420 44.699 45.100 0.031 0.000 0.821 204 G HN 0.051 nan 8.290 nan 0.000 0.536 205 V N -2.437 117.490 119.914 0.021 0.000 2.823 205 V HA 0.938 5.059 4.120 0.001 0.000 0.312 205 V C -0.071 175.989 176.094 -0.057 0.000 1.072 205 V CA -0.493 61.803 62.300 -0.007 0.000 0.937 205 V CB 1.456 33.287 31.823 0.014 0.000 1.013 205 V HN 1.422 nan 8.190 nan 0.000 0.430 206 S N 5.075 120.721 115.700 -0.090 0.000 2.536 206 S HA 0.933 5.404 4.470 0.001 0.000 0.298 206 S C -0.612 173.888 174.600 -0.167 0.000 1.083 206 S CA -0.677 57.423 58.200 -0.166 0.000 0.995 206 S CB 1.478 64.486 63.200 -0.320 0.000 1.058 206 S HN 1.502 nan 8.310 nan 0.000 0.488 207 M N 4.254 123.763 119.600 -0.151 0.000 2.578 207 M HA 0.512 4.993 4.480 0.001 0.000 0.276 207 M C -1.592 174.734 176.300 0.043 0.000 1.245 207 M CA -0.549 54.711 55.300 -0.067 0.000 0.871 207 M CB 0.300 32.834 32.600 -0.110 0.000 1.722 207 M HN 0.600 nan 8.290 nan 0.000 0.473 208 I N 0.704 121.308 120.570 0.057 0.000 4.083 208 I HA 0.080 4.250 4.170 0.001 0.000 0.240 208 I C 2.106 178.353 176.117 0.217 0.000 1.088 208 I CA 1.149 62.508 61.300 0.099 0.000 1.651 208 I CB -0.182 37.801 38.000 -0.027 0.000 1.573 208 I HN 0.918 nan 8.210 nan 0.000 0.451 209 S N 2.043 117.818 115.700 0.125 0.000 2.400 209 S HA -0.172 4.298 4.470 0.001 0.000 0.232 209 S C 2.122 176.805 174.600 0.139 0.000 1.025 209 S CA 1.115 59.389 58.200 0.124 0.000 0.993 209 S CB -0.698 62.548 63.200 0.076 0.000 0.808 209 S HN 0.429 nan 8.310 nan 0.000 0.478 210 A N 1.343 124.257 122.820 0.158 0.000 2.024 210 A HA 0.073 4.394 4.320 0.001 0.000 0.220 210 A C 2.166 179.866 177.584 0.192 0.000 1.164 210 A CA 1.592 53.746 52.037 0.196 0.000 0.643 210 A CB -0.576 18.620 19.000 0.328 0.000 0.806 210 A HN 0.664 nan 8.150 nan 0.000 0.451 211 I N -1.196 119.470 120.570 0.160 0.000 3.194 211 I HA -0.085 4.085 4.170 0.001 0.000 0.271 211 I C 2.679 178.822 176.117 0.043 0.000 1.150 211 I CA 0.978 62.287 61.300 0.015 0.000 1.440 211 I CB -0.169 37.632 38.000 -0.332 0.000 1.276 211 I HN 0.416 nan 8.210 nan 0.000 0.457 212 S N 0.659 116.507 115.700 0.248 0.000 2.419 212 S HA -0.213 4.257 4.470 0.001 0.000 0.233 212 S C 1.614 176.304 174.600 0.150 0.000 1.016 212 S CA 1.172 59.544 58.200 0.288 0.000 0.974 212 S CB -0.363 63.052 63.200 0.358 0.000 0.786 212 S HN 0.513 nan 8.310 nan 0.000 0.492 213 Q N 0.711 120.579 119.800 0.114 0.000 2.198 213 Q HA 0.523 4.864 4.340 0.001 0.000 0.209 213 Q C 0.223 176.254 176.000 0.053 0.000 0.848 213 Q CA -0.063 55.784 55.803 0.074 0.000 0.974 213 Q CB 0.790 29.566 28.738 0.064 0.000 1.115 213 Q HN 0.673 nan 8.270 nan 0.000 0.494 214 A N 0.936 123.785 122.820 0.050 0.000 2.371 214 A HA 0.083 4.404 4.320 0.001 0.000 0.257 214 A C 0.716 178.312 177.584 0.019 0.000 1.089 214 A CA -0.283 51.772 52.037 0.030 0.000 0.794 214 A CB 0.470 19.485 19.000 0.024 0.000 1.029 214 A HN 0.283 nan 8.150 nan 0.000 0.488 215 E N 0.315 120.522 120.200 0.011 0.000 2.204 215 E HA -0.120 4.231 4.350 0.001 0.000 0.194 215 E C -0.413 176.189 176.600 0.004 0.000 0.989 215 E CA 0.979 57.383 56.400 0.008 0.000 0.824 215 E CB 0.244 29.946 29.700 0.003 0.000 0.756 215 E HN 0.637 nan 8.360 nan 0.000 0.477 216 D N -0.391 120.008 120.400 -0.000 0.000 2.400 216 D HA 0.079 4.719 4.640 0.001 0.000 0.272 216 D C -1.865 174.428 176.300 -0.012 0.000 1.220 216 D CA -2.196 51.801 54.000 -0.005 0.000 0.897 216 D CB 1.011 41.806 40.800 -0.008 0.000 1.134 216 D HN -0.162 nan 8.370 nan 0.000 0.507 217 P HA -0.168 nan 4.420 nan 0.000 0.218 217 P C 1.253 178.516 177.300 -0.061 0.000 1.148 217 P CA 0.821 63.890 63.100 -0.051 0.000 0.822 217 P CB 0.738 32.401 31.700 -0.062 0.000 0.784 218 E N 0.162 120.340 120.200 -0.037 0.000 2.051 218 E HA -0.114 4.237 4.350 0.001 0.000 0.192 218 E C 2.082 178.674 176.600 -0.013 0.000 0.991 218 E CA 1.318 57.702 56.400 -0.027 0.000 0.799 218 E CB -0.169 29.523 29.700 -0.013 0.000 0.748 218 E HN 0.113 nan 8.360 nan 0.000 0.449 219 S N 0.438 116.131 115.700 -0.012 0.000 2.382 219 S HA -0.139 4.331 4.470 0.001 0.000 0.228 219 S C 2.001 176.595 174.600 -0.010 0.000 1.027 219 S CA 0.937 59.130 58.200 -0.011 0.000 0.991 219 S CB -0.207 62.984 63.200 -0.016 0.000 0.823 219 S HN 0.465 nan 8.310 nan 0.000 0.469 220 A N 1.626 124.443 122.820 -0.006 0.000 1.902 220 A HA 0.084 4.405 4.320 0.001 0.000 0.217 220 A C 2.359 180.018 177.584 0.125 0.000 1.181 220 A CA 1.731 53.777 52.037 0.015 0.000 0.623 220 A CB -1.085 17.942 19.000 0.045 0.000 0.818 220 A HN 0.519 nan 8.150 nan 0.000 0.443 221 A N -0.444 122.435 122.820 0.099 0.000 1.930 221 A HA -0.138 4.182 4.320 0.001 0.000 0.217 221 A C 2.235 179.899 177.584 0.133 0.000 1.175 221 A CA 1.699 53.814 52.037 0.131 0.000 0.627 221 A CB -0.465 18.525 19.000 -0.016 0.000 0.815 221 A HN 0.566 nan 8.150 nan 0.000 0.443 222 R N -0.453 120.086 120.500 0.065 0.000 2.075 222 R HA -0.171 4.169 4.340 0.001 0.000 0.232 222 R C 2.145 178.476 176.300 0.051 0.000 1.126 222 R CA 1.882 58.013 56.100 0.050 0.000 0.963 222 R CB -0.177 30.136 30.300 0.022 0.000 0.858 222 R HN 0.328 nan 8.270 nan 0.000 0.435 223 K N 0.073 120.481 120.400 0.012 0.000 2.057 223 K HA -0.105 4.215 4.320 0.001 0.000 0.207 223 K C 1.694 178.279 176.600 -0.026 0.000 1.049 223 K CA 1.703 57.961 56.287 -0.049 0.000 0.931 223 K CB -0.459 31.950 32.500 -0.152 0.000 0.714 223 K HN 0.168 nan 8.250 nan 0.000 0.440 224 F N 0.264 120.218 119.950 0.006 0.000 2.095 224 F HA -0.210 4.318 4.527 0.000 0.000 0.298 224 F C 2.506 178.325 175.800 0.032 0.000 1.104 224 F CA 1.461 59.471 58.000 0.017 0.000 1.232 224 F CB -0.190 38.818 39.000 0.013 0.000 0.987 224 F HN 0.029 nan 8.300 nan 0.000 0.475 225 R N 1.020 121.659 120.500 0.232 0.000 2.083 225 R HA -0.178 4.162 4.340 0.001 0.000 0.237 225 R C 1.901 178.270 176.300 0.115 0.000 1.137 225 R CA 2.008 58.195 56.100 0.144 0.000 0.951 225 R CB -0.644 29.717 30.300 0.101 0.000 0.851 225 R HN 0.360 nan 8.270 nan 0.000 0.434 226 E N -0.497 119.759 120.200 0.092 0.000 2.051 226 E HA -0.223 4.127 4.350 0.001 0.000 0.192 226 E C 1.900 178.561 176.600 0.100 0.000 0.991 226 E CA 1.404 57.848 56.400 0.073 0.000 0.799 226 E CB -0.186 29.542 29.700 0.046 0.000 0.748 226 E HN 0.369 nan 8.360 nan 0.000 0.449 227 E N 1.195 121.463 120.200 0.114 0.000 2.038 227 E HA -0.196 4.155 4.350 0.001 0.000 0.195 227 E C 1.948 178.700 176.600 0.254 0.000 1.000 227 E CA 1.166 57.670 56.400 0.174 0.000 0.803 227 E CB -0.117 29.638 29.700 0.092 0.000 0.750 227 E HN 0.105 nan 8.360 nan 0.000 0.448 228 I N 1.029 121.723 120.570 0.207 0.000 2.286 228 I HA -0.255 3.915 4.170 0.001 0.000 0.248 228 I C 2.358 178.579 176.117 0.173 0.000 1.115 228 I CA 1.473 62.891 61.300 0.197 0.000 1.392 228 I CB -1.395 36.703 38.000 0.164 0.000 1.065 228 I HN 0.336 nan 8.210 nan 0.000 0.418 229 Q N 0.017 119.896 119.800 0.131 0.000 2.084 229 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 229 Q C 2.214 178.261 176.000 0.078 0.000 0.978 229 Q CA 2.135 57.992 55.803 0.090 0.000 0.844 229 Q CB -0.305 28.472 28.738 0.066 0.000 0.898 229 Q HN 0.469 nan 8.270 nan 0.000 0.426 230 T N 0.127 114.732 114.554 0.085 0.000 2.720 230 T HA -0.172 4.178 4.350 0.001 0.000 0.268 230 T C 1.367 176.022 174.700 -0.075 0.000 1.037 230 T CA 1.331 63.430 62.100 -0.002 0.000 1.144 230 T CB -0.327 68.532 68.868 -0.016 0.000 0.864 230 T HN 0.304 nan 8.240 nan 0.000 0.444 231 Y N 1.227 121.548 120.300 0.034 0.000 2.457 231 Y HA 0.114 4.665 4.550 0.002 0.000 0.292 231 Y C 2.357 178.277 175.900 0.033 0.000 1.125 231 Y CA 0.502 58.623 58.100 0.035 0.000 1.254 231 Y CB -0.090 38.397 38.460 0.045 0.000 1.012 231 Y HN 0.139 nan 8.280 nan 0.000 0.555 232 K N -0.937 119.553 120.400 0.149 0.000 2.155 232 K HA -0.077 4.244 4.320 0.001 0.000 0.203 232 K C 1.834 178.465 176.600 0.050 0.000 1.052 232 K CA 1.611 57.955 56.287 0.095 0.000 0.948 232 K CB -0.205 32.343 32.500 0.080 0.000 0.728 232 K HN 0.160 nan 8.250 nan 0.000 0.448 233 T N 0.153 114.722 114.554 0.024 0.000 2.942 233 T HA -0.046 4.304 4.350 0.001 0.000 0.265 233 T C 1.756 176.443 174.700 -0.021 0.000 1.062 233 T CA 1.217 63.317 62.100 -0.001 0.000 1.139 233 T CB -0.046 68.814 68.868 -0.013 0.000 0.883 233 T HN 0.418 nan 8.240 nan 0.000 0.468 234 G N 1.719 110.487 108.800 -0.052 0.000 2.920 234 G HA2 0.157 4.117 3.960 0.001 0.000 0.208 234 G HA3 0.157 4.117 3.960 0.001 0.000 0.208 234 G C 0.560 175.449 174.900 -0.018 0.000 1.159 234 G CA -0.188 44.866 45.100 -0.077 0.000 0.784 234 G HN 0.522 nan 8.290 nan 0.000 0.535 235 R N 0.000 120.513 120.500 0.022 0.000 2.786 235 R HA 0.000 4.341 4.340 0.001 0.000 0.208 235 R CA 0.000 56.126 56.100 0.044 0.000 0.921 235 R CB 0.000 30.351 30.300 0.084 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535