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 1g4s_1_A DATA FIRST_RESID 10 DATA SEQUENCE HGIRMTRISR EMMKELLSVY FIMGSNNTKA DPVTVVQKAL KGGATLYQFR DATA SEQUENCE EKGGDALTGE ARIKFAEKAQ AACREAGVPF IVNDDVELAL NLKADGIHIG DATA SEQUENCE QEDANAKEVR AAIGDMILGV AAHTMSEVKQ 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 0.000 175.334 175.328 0.010 0.000 0.993 10 H CA 0.000 56.053 56.048 0.009 0.000 1.023 10 H CB 0.000 29.766 29.762 0.006 0.000 1.292 11 G N 0.888 109.759 108.800 0.120 0.000 2.543 11 G HA2 0.513 4.474 3.960 0.003 0.000 0.267 11 G HA3 0.513 4.474 3.960 0.003 0.000 0.267 11 G C 0.088 175.022 174.900 0.057 0.000 1.406 11 G CA -0.722 44.419 45.100 0.069 0.000 1.048 11 G HN 0.095 nan 8.290 nan 0.000 0.548 12 I N 0.682 121.276 120.570 0.040 0.000 2.634 12 I HA 0.123 4.295 4.170 0.003 0.000 0.284 12 I C 0.742 176.879 176.117 0.033 0.000 1.124 12 I CA -0.027 61.294 61.300 0.036 0.000 1.417 12 I CB 0.648 38.665 38.000 0.027 0.000 1.396 12 I HN 0.229 nan 8.210 nan 0.000 0.571 13 R N 6.152 126.672 120.500 0.033 0.000 2.389 13 R HA 0.231 4.573 4.340 0.003 0.000 0.295 13 R C 0.169 176.481 176.300 0.021 0.000 1.075 13 R CA -0.366 55.751 56.100 0.029 0.000 1.005 13 R CB 0.875 31.193 30.300 0.030 0.000 0.987 13 R HN 0.565 nan 8.270 nan 0.000 0.452 14 M N 0.864 120.475 119.600 0.018 0.000 2.404 14 M HA 0.108 4.589 4.480 0.003 0.000 0.271 14 M C 0.164 176.471 176.300 0.012 0.000 1.128 14 M CA 0.298 55.606 55.300 0.013 0.000 0.982 14 M CB 0.328 32.934 32.600 0.011 0.000 1.445 14 M HN 0.532 nan 8.290 nan 0.000 0.495 15 T N 0.401 114.964 114.554 0.014 0.000 2.957 15 T HA 0.417 4.768 4.350 0.003 0.000 0.336 15 T C -0.771 173.938 174.700 0.015 0.000 1.462 15 T CA -0.641 61.467 62.100 0.012 0.000 1.073 15 T CB 1.951 70.825 68.868 0.011 0.000 1.319 15 T HN 0.239 nan 8.240 nan 0.000 0.485 16 R N 2.340 122.848 120.500 0.013 0.000 2.679 16 R HA 0.294 4.636 4.340 0.003 0.000 0.268 16 R C 0.733 177.044 176.300 0.019 0.000 1.044 16 R CA -0.244 55.865 56.100 0.015 0.000 1.105 16 R CB 0.336 30.643 30.300 0.012 0.000 0.989 16 R HN 0.628 nan 8.270 nan 0.000 0.447 17 I N 1.936 122.520 120.570 0.024 0.000 2.752 17 I HA -0.100 4.072 4.170 0.003 0.000 0.287 17 I C 0.538 176.668 176.117 0.023 0.000 1.188 17 I CA 0.419 61.734 61.300 0.025 0.000 1.427 17 I CB 0.699 38.717 38.000 0.030 0.000 1.365 17 I HN 0.735 nan 8.210 nan 0.000 0.585 18 S N 6.809 122.521 115.700 0.020 0.000 2.592 18 S HA 0.258 4.730 4.470 0.003 0.000 0.271 18 S C 1.044 175.656 174.600 0.019 0.000 1.326 18 S CA -0.510 57.701 58.200 0.018 0.000 1.024 18 S CB 1.436 64.645 63.200 0.015 0.000 0.921 18 S HN 0.767 nan 8.310 nan 0.000 0.527 19 R N 0.720 121.231 120.500 0.020 0.000 2.096 19 R HA -0.104 4.238 4.340 0.003 0.000 0.235 19 R C 2.361 178.670 176.300 0.016 0.000 1.127 19 R CA 1.616 57.730 56.100 0.023 0.000 0.968 19 R CB -0.359 29.955 30.300 0.022 0.000 0.861 19 R HN 0.932 nan 8.270 nan 0.000 0.440 20 E N 0.408 120.616 120.200 0.013 0.000 2.077 20 E HA -0.200 4.152 4.350 0.003 0.000 0.193 20 E C 1.855 178.458 176.600 0.004 0.000 0.989 20 E CA 1.081 57.487 56.400 0.009 0.000 0.800 20 E CB 0.161 29.867 29.700 0.010 0.000 0.746 20 E HN 0.120 nan 8.360 nan 0.000 0.452 21 M N -0.034 119.569 119.600 0.005 0.000 2.132 21 M HA -0.106 4.376 4.480 0.003 0.000 0.263 21 M C 2.329 178.620 176.300 -0.016 0.000 1.065 21 M CA 1.176 56.475 55.300 -0.001 0.000 1.122 21 M CB -0.830 31.773 32.600 0.006 0.000 1.365 21 M HN 0.271 nan 8.290 nan 0.000 0.411 22 M N 0.768 120.363 119.600 -0.008 0.000 2.117 22 M HA -0.153 4.329 4.480 0.003 0.000 0.262 22 M C 1.898 178.167 176.300 -0.051 0.000 1.065 22 M CA 1.873 57.159 55.300 -0.023 0.000 1.114 22 M CB -0.320 32.295 32.600 0.025 0.000 1.361 22 M HN 0.080 nan 8.290 nan 0.000 0.408 23 K N -0.406 119.980 120.400 -0.023 0.000 2.147 23 K HA -0.159 4.163 4.320 0.003 0.000 0.205 23 K C 1.926 178.505 176.600 -0.036 0.000 1.049 23 K CA 1.625 57.898 56.287 -0.024 0.000 0.936 23 K CB -0.212 32.288 32.500 -0.000 0.000 0.722 23 K HN 0.538 nan 8.250 nan 0.000 0.446 24 E N 0.784 120.964 120.200 -0.033 0.000 2.072 24 E HA -0.118 4.233 4.350 0.003 0.000 0.191 24 E C 1.986 178.550 176.600 -0.060 0.000 0.985 24 E CA 0.756 57.136 56.400 -0.032 0.000 0.801 24 E CB -0.010 29.678 29.700 -0.020 0.000 0.750 24 E HN 0.228 nan 8.360 nan 0.000 0.452 25 L N 0.709 121.877 121.223 -0.093 0.000 2.131 25 L HA -0.156 4.185 4.340 0.003 0.000 0.210 25 L C 2.231 178.967 176.870 -0.222 0.000 1.092 25 L CA 0.708 55.458 54.840 -0.149 0.000 0.759 25 L CB -0.239 41.711 42.059 -0.182 0.000 0.903 25 L HN 0.175 nan 8.230 nan 0.000 0.435 26 L N -1.267 119.825 121.223 -0.219 0.000 2.478 26 L HA -0.079 4.263 4.340 0.003 0.000 0.223 26 L C 2.506 179.326 176.870 -0.084 0.000 1.140 26 L CA -0.016 54.688 54.840 -0.227 0.000 0.842 26 L CB -0.398 41.540 42.059 -0.201 0.000 0.953 26 L HN 0.182 nan 8.230 nan 0.000 0.452 27 S N -0.079 115.589 115.700 -0.054 0.000 2.389 27 S HA -0.171 4.301 4.470 0.003 0.000 0.229 27 S C 0.966 175.570 174.600 0.007 0.000 1.048 27 S CA 1.232 59.428 58.200 -0.007 0.000 1.117 27 S CB -0.128 63.069 63.200 -0.004 0.000 1.020 27 S HN 0.203 nan 8.310 nan 0.000 0.430 28 V N 1.564 121.478 119.914 0.001 0.000 2.327 28 V HA 0.275 4.397 4.120 0.003 0.000 0.272 28 V C -1.280 174.854 176.094 0.067 0.000 1.019 28 V CA -0.659 61.633 62.300 -0.014 0.000 0.814 28 V CB 0.876 32.696 31.823 -0.005 0.000 1.040 28 V HN 0.429 nan 8.190 nan 0.000 0.440 29 Y N 5.772 126.012 120.300 -0.101 0.000 2.676 29 Y HA 0.465 5.016 4.550 0.002 0.000 0.338 29 Y C -0.486 175.410 175.900 -0.007 0.000 1.057 29 Y CA -2.107 55.946 58.100 -0.078 0.000 1.314 29 Y CB 0.636 38.996 38.460 -0.167 0.000 1.164 29 Y HN 0.536 nan 8.280 nan 0.000 0.509 30 F N 6.699 126.743 119.950 0.156 0.000 2.427 30 F HA 0.493 5.022 4.527 0.003 0.000 0.352 30 F C -0.731 175.060 175.800 -0.016 0.000 1.100 30 F CA -1.268 56.767 58.000 0.058 0.000 1.191 30 F CB 0.346 39.448 39.000 0.169 0.000 1.128 30 F HN 0.305 nan 8.300 nan 0.000 0.533 31 I N 7.673 127.865 120.570 -0.630 0.000 2.509 31 I HA 0.489 4.661 4.170 0.003 0.000 0.293 31 I C -0.482 175.116 176.117 -0.865 0.000 1.020 31 I CA -0.631 60.208 61.300 -0.769 0.000 1.088 31 I CB 1.890 39.532 38.000 -0.596 0.000 1.267 31 I HN 0.620 nan 8.210 nan 0.000 0.430 32 M N 3.604 122.812 119.600 -0.654 0.000 2.490 32 M HA 0.595 5.077 4.480 0.003 0.000 0.286 32 M C -1.610 174.605 176.300 -0.141 0.000 1.185 32 M CA -0.347 54.742 55.300 -0.351 0.000 0.912 32 M CB 2.686 35.086 32.600 -0.333 0.000 1.744 32 M HN 0.726 nan 8.290 nan 0.000 0.494 33 G N 0.112 108.877 108.800 -0.058 0.000 2.605 33 G HA2 0.465 4.426 3.960 0.003 0.000 0.296 33 G HA3 0.465 4.426 3.960 0.003 0.000 0.296 33 G C 0.438 175.406 174.900 0.113 0.000 1.304 33 G CA -0.003 45.103 45.100 0.010 0.000 0.941 33 G HN 0.864 nan 8.290 nan 0.000 0.475 34 S N -0.063 115.700 115.700 0.105 0.000 2.442 34 S HA -0.159 4.312 4.470 0.003 0.000 0.236 34 S C 1.500 176.071 174.600 -0.048 0.000 1.007 34 S CA 1.578 59.723 58.200 -0.092 0.000 0.965 34 S CB -0.255 62.747 63.200 -0.329 0.000 0.773 34 S HN 0.668 nan 8.310 nan 0.000 0.504 35 N N 1.150 119.836 118.700 -0.024 0.000 2.314 35 N HA 0.094 4.835 4.740 0.003 0.000 0.200 35 N C 0.126 175.633 175.510 -0.004 0.000 1.135 35 N CA 0.075 53.113 53.050 -0.019 0.000 0.835 35 N CB -0.975 37.498 38.487 -0.023 0.000 0.989 35 N HN 0.612 nan 8.380 nan 0.000 0.478 36 N N -1.028 117.678 118.700 0.011 0.000 2.236 36 N HA 0.023 4.764 4.740 0.003 0.000 0.196 36 N C -0.476 175.068 175.510 0.057 0.000 1.114 36 N CA 0.109 53.175 53.050 0.027 0.000 0.859 36 N CB 0.719 39.218 38.487 0.020 0.000 0.982 36 N HN 0.098 nan 8.380 nan 0.000 0.493 37 T N -0.925 113.660 114.554 0.052 0.000 2.894 37 T HA 0.187 4.539 4.350 0.003 0.000 0.309 37 T C -0.261 174.459 174.700 0.033 0.000 1.208 37 T CA -0.703 61.434 62.100 0.061 0.000 1.016 37 T CB 1.817 70.744 68.868 0.099 0.000 1.192 37 T HN -0.096 nan 8.240 nan 0.000 0.491 38 K N 1.600 122.019 120.400 0.031 0.000 2.379 38 K HA 0.482 4.804 4.320 0.003 0.000 0.194 38 K C 0.822 177.432 176.600 0.016 0.000 1.031 38 K CA 0.082 56.379 56.287 0.017 0.000 1.037 38 K CB 0.025 32.534 32.500 0.016 0.000 0.824 38 K HN 0.620 nan 8.250 nan 0.000 0.516 39 A N 1.014 123.850 122.820 0.027 0.000 2.301 39 A HA 0.150 4.471 4.320 0.003 0.000 0.287 39 A C -0.821 176.775 177.584 0.020 0.000 1.274 39 A CA -0.412 51.641 52.037 0.026 0.000 0.865 39 A CB 0.203 19.226 19.000 0.039 0.000 1.324 39 A HN 0.346 nan 8.150 nan 0.000 0.508 40 D N -0.725 119.689 120.400 0.023 0.000 2.343 40 D HA 0.338 4.979 4.640 0.003 0.000 0.255 40 D C -1.786 174.539 176.300 0.043 0.000 1.187 40 D CA -1.282 52.727 54.000 0.015 0.000 0.875 40 D CB 0.902 41.714 40.800 0.020 0.000 1.136 40 D HN 0.050 nan 8.370 nan 0.000 0.469 41 P HA -0.244 nan 4.420 nan 0.000 0.214 41 P C 1.426 178.872 177.300 0.243 0.000 1.169 41 P CA 0.848 64.002 63.100 0.090 0.000 0.908 41 P CB 0.166 31.751 31.700 -0.193 0.000 0.791 42 V N -0.837 119.229 119.914 0.254 0.000 2.407 42 V HA -0.250 3.872 4.120 0.003 0.000 0.248 42 V C 2.311 178.488 176.094 0.139 0.000 1.055 42 V CA 2.549 64.999 62.300 0.250 0.000 1.049 42 V CB -1.790 30.160 31.823 0.213 0.000 0.662 42 V HN 0.228 nan 8.190 nan 0.000 0.455 43 T N 0.016 114.632 114.554 0.103 0.000 2.720 43 T HA -0.172 4.180 4.350 0.003 0.000 0.268 43 T C 1.946 176.692 174.700 0.077 0.000 1.037 43 T CA 1.686 63.828 62.100 0.070 0.000 1.144 43 T CB -0.237 68.661 68.868 0.050 0.000 0.864 43 T HN 0.306 nan 8.240 nan 0.000 0.444 44 V N 1.160 121.140 119.914 0.111 0.000 2.343 44 V HA -0.140 3.982 4.120 0.003 0.000 0.247 44 V C 2.655 178.842 176.094 0.155 0.000 1.051 44 V CA 1.252 63.630 62.300 0.129 0.000 1.036 44 V CB -0.699 31.239 31.823 0.192 0.000 0.654 44 V HN 0.316 nan 8.190 nan 0.000 0.451 45 V N -0.292 119.743 119.914 0.201 0.000 2.343 45 V HA -0.331 3.791 4.120 0.003 0.000 0.247 45 V C 2.470 178.592 176.094 0.047 0.000 1.051 45 V CA 2.117 64.512 62.300 0.158 0.000 1.036 45 V CB -0.759 31.045 31.823 -0.031 0.000 0.654 45 V HN 0.597 nan 8.190 nan 0.000 0.451 46 Q N -0.274 119.546 119.800 0.033 0.000 2.124 46 Q HA -0.231 4.111 4.340 0.003 0.000 0.202 46 Q C 2.328 178.330 176.000 0.002 0.000 0.977 46 Q CA 1.538 57.347 55.803 0.010 0.000 0.850 46 Q CB -0.224 28.523 28.738 0.015 0.000 0.901 46 Q HN 0.601 nan 8.270 nan 0.000 0.429 47 K N 0.308 120.709 120.400 0.003 0.000 2.097 47 K HA -0.069 4.253 4.320 0.003 0.000 0.205 47 K C 2.111 178.677 176.600 -0.056 0.000 1.050 47 K CA 1.015 57.291 56.287 -0.019 0.000 0.938 47 K CB -0.114 32.377 32.500 -0.014 0.000 0.718 47 K HN 0.136 nan 8.250 nan 0.000 0.442 48 A N 1.345 124.105 122.820 -0.100 0.000 1.902 48 A HA -0.117 4.205 4.320 0.003 0.000 0.217 48 A C 2.088 179.623 177.584 -0.081 0.000 1.181 48 A CA 1.208 53.118 52.037 -0.212 0.000 0.623 48 A CB -0.556 18.124 19.000 -0.534 0.000 0.818 48 A HN 0.142 nan 8.150 nan 0.000 0.443 49 L N -0.759 120.455 121.223 -0.016 0.000 2.056 49 L HA -0.151 4.190 4.340 0.003 0.000 0.207 49 L C 2.611 179.481 176.870 -0.001 0.000 1.078 49 L CA 1.773 56.621 54.840 0.013 0.000 0.749 49 L CB -0.390 41.679 42.059 0.016 0.000 0.901 49 L HN 0.447 nan 8.230 nan 0.000 0.433 50 K N 0.403 120.797 120.400 -0.010 0.000 2.097 50 K HA -0.146 4.176 4.320 0.003 0.000 0.206 50 K C 2.040 178.634 176.600 -0.010 0.000 1.049 50 K CA 1.410 57.692 56.287 -0.009 0.000 0.933 50 K CB -0.267 32.227 32.500 -0.010 0.000 0.717 50 K HN 0.320 nan 8.250 nan 0.000 0.442 51 G N -0.569 108.220 108.800 -0.019 0.000 2.422 51 G HA2 -0.090 3.871 3.960 0.003 0.000 0.218 51 G HA3 -0.090 3.871 3.960 0.003 0.000 0.218 51 G C 0.969 175.868 174.900 -0.003 0.000 1.146 51 G CA 1.011 46.102 45.100 -0.016 0.000 0.769 51 G HN 0.560 nan 8.290 nan 0.000 0.547 52 G N -1.853 106.948 108.800 0.001 0.000 2.834 52 G HA2 0.330 4.292 3.960 0.003 0.000 0.217 52 G HA3 0.330 4.292 3.960 0.003 0.000 0.217 52 G C 0.315 175.229 174.900 0.024 0.000 0.974 52 G CA 0.142 45.249 45.100 0.013 0.000 0.826 52 G HN 1.064 nan 8.290 nan 0.000 0.584 53 A N 0.977 123.813 122.820 0.027 0.000 2.540 53 A HA 0.521 4.843 4.320 0.003 0.000 0.239 53 A C 1.640 179.262 177.584 0.063 0.000 1.061 53 A CA 1.639 53.713 52.037 0.062 0.000 0.758 53 A CB 0.239 19.313 19.000 0.123 0.000 0.991 53 A HN 1.312 nan 8.150 nan 0.000 0.502 54 T N 0.010 114.591 114.554 0.046 0.000 3.044 54 T HA 0.403 4.754 4.350 0.003 0.000 0.250 54 T C 0.153 174.841 174.700 -0.020 0.000 1.081 54 T CA 0.512 62.615 62.100 0.004 0.000 1.040 54 T CB -0.216 68.636 68.868 -0.027 0.000 0.962 54 T HN 0.700 nan 8.240 nan 0.000 0.506 55 L N 0.183 121.417 121.223 0.018 0.000 2.556 55 L HA 0.645 4.987 4.340 0.003 0.000 0.257 55 L C -2.166 174.841 176.870 0.227 0.000 0.955 55 L CA -1.342 53.470 54.840 -0.046 0.000 0.850 55 L CB 2.324 44.089 42.059 -0.490 0.000 1.398 55 L HN 0.295 nan 8.230 nan 0.000 0.412 56 Y N 2.713 123.085 120.300 0.120 0.000 2.442 56 Y HA 0.619 5.171 4.550 0.002 0.000 0.344 56 Y C -1.172 174.795 175.900 0.112 0.000 0.976 56 Y CA -0.385 57.829 58.100 0.190 0.000 1.040 56 Y CB 1.707 40.287 38.460 0.200 0.000 1.228 56 Y HN 0.721 nan 8.280 nan 0.000 0.451 57 Q N 6.545 125.808 119.800 -0.895 0.000 2.333 57 Q HA 0.296 4.637 4.340 0.003 0.000 0.268 57 Q C -1.871 173.389 176.000 -1.234 0.000 1.007 57 Q CA -0.938 54.378 55.803 -0.811 0.000 0.810 57 Q CB 1.139 29.592 28.738 -0.475 0.000 1.264 57 Q HN 0.757 nan 8.270 nan 0.000 0.452 58 F N 4.706 124.037 119.950 -1.032 0.000 2.434 58 F HA 0.299 4.828 4.527 0.002 0.000 0.358 58 F C -0.477 175.113 175.800 -0.350 0.000 1.136 58 F CA -0.171 57.481 58.000 -0.579 0.000 1.157 58 F CB 0.411 39.159 39.000 -0.421 0.000 1.167 58 F HN 0.489 nan 8.300 nan 0.000 0.539 59 R N 5.326 125.397 120.500 -0.715 0.000 2.407 59 R HA 0.270 4.611 4.340 0.003 0.000 0.298 59 R C -1.419 174.569 176.300 -0.522 0.000 1.166 59 R CA -0.512 55.282 56.100 -0.509 0.000 1.006 59 R CB 0.660 30.740 30.300 -0.367 0.000 1.145 59 R HN 0.617 nan 8.270 nan 0.000 0.538 60 E N 5.020 124.896 120.200 -0.541 0.000 2.183 60 E HA 0.235 4.586 4.350 0.003 0.000 0.250 60 E C -1.497 175.028 176.600 -0.125 0.000 0.901 60 E CA -0.441 55.770 56.400 -0.315 0.000 0.741 60 E CB 0.566 30.069 29.700 -0.328 0.000 1.182 60 E HN 0.609 nan 8.360 nan 0.000 0.425 61 K N 1.724 122.069 120.400 -0.092 0.000 2.533 61 K HA 0.852 5.173 4.320 0.003 0.000 0.284 61 K C 0.031 176.610 176.600 -0.035 0.000 1.025 61 K CA -0.769 55.491 56.287 -0.047 0.000 0.900 61 K CB 1.106 33.577 32.500 -0.049 0.000 1.519 61 K HN 0.544 nan 8.250 nan 0.000 0.432 62 G N -0.340 108.448 108.800 -0.020 0.000 2.660 62 G HA2 0.059 4.021 3.960 0.003 0.000 0.215 62 G HA3 0.059 4.021 3.960 0.003 0.000 0.215 62 G C 0.024 174.918 174.900 -0.010 0.000 1.345 62 G CA -0.505 44.586 45.100 -0.016 0.000 0.877 62 G HN 1.038 nan 8.290 nan 0.000 0.549 63 G N -1.664 107.130 108.800 -0.009 0.000 2.483 63 G HA2 0.536 4.498 3.960 0.003 0.000 0.248 63 G HA3 0.536 4.498 3.960 0.003 0.000 0.248 63 G C 0.545 175.441 174.900 -0.008 0.000 1.248 63 G CA 1.315 46.412 45.100 -0.006 0.000 0.838 63 G HN 1.576 nan 8.290 nan 0.000 0.566 64 D N -1.220 119.176 120.400 -0.005 0.000 2.792 64 D HA -0.178 4.464 4.640 0.003 0.000 0.192 64 D C 1.142 177.436 176.300 -0.010 0.000 1.007 64 D CA 1.496 55.491 54.000 -0.009 0.000 1.020 64 D CB -1.481 39.312 40.800 -0.012 0.000 1.089 64 D HN 0.934 nan 8.370 nan 0.000 0.438 65 A N 0.408 123.224 122.820 -0.006 0.000 2.407 65 A HA 0.496 4.817 4.320 0.003 0.000 0.248 65 A C 0.715 178.313 177.584 0.022 0.000 1.082 65 A CA -0.216 51.822 52.037 0.001 0.000 0.785 65 A CB 0.356 19.354 19.000 -0.002 0.000 1.020 65 A HN 0.238 nan 8.150 nan 0.000 0.489 66 L N 1.336 122.587 121.223 0.046 0.000 2.452 66 L HA 0.403 4.744 4.340 0.003 0.000 0.267 66 L C 1.074 178.004 176.870 0.100 0.000 1.188 66 L CA 0.104 54.989 54.840 0.075 0.000 0.821 66 L CB 0.699 42.829 42.059 0.119 0.000 1.102 66 L HN 0.986 nan 8.230 nan 0.000 0.470 67 T N -1.383 113.224 114.554 0.089 0.000 2.838 67 T HA 0.730 5.082 4.350 0.003 0.000 0.292 67 T C 0.280 175.033 174.700 0.087 0.000 1.113 67 T CA -0.148 62.004 62.100 0.086 0.000 1.008 67 T CB 1.614 70.516 68.868 0.057 0.000 1.259 67 T HN 1.018 nan 8.240 nan 0.000 0.520 68 G N 0.868 109.715 108.800 0.078 0.000 2.582 68 G HA2 -0.352 3.609 3.960 0.003 0.000 0.288 68 G HA3 -0.352 3.609 3.960 0.003 0.000 0.288 68 G C 0.715 175.662 174.900 0.079 0.000 1.247 68 G CA 1.012 46.153 45.100 0.068 0.000 0.972 68 G HN 1.232 nan 8.290 nan 0.000 0.557 69 E N 0.371 120.609 120.200 0.063 0.000 2.153 69 E HA 0.029 4.380 4.350 0.003 0.000 0.194 69 E C 2.875 179.524 176.600 0.083 0.000 0.988 69 E CA 1.825 58.262 56.400 0.062 0.000 0.811 69 E CB -0.458 29.269 29.700 0.045 0.000 0.746 69 E HN 0.914 nan 8.360 nan 0.000 0.466 70 A N 1.476 124.349 122.820 0.088 0.000 1.902 70 A HA -0.211 4.111 4.320 0.003 0.000 0.217 70 A C 2.194 179.889 177.584 0.185 0.000 1.181 70 A CA 1.635 53.737 52.037 0.108 0.000 0.623 70 A CB -0.562 18.487 19.000 0.080 0.000 0.818 70 A HN 0.273 nan 8.150 nan 0.000 0.443 71 R N -0.221 120.402 120.500 0.205 0.000 2.075 71 R HA -0.028 4.313 4.340 0.003 0.000 0.232 71 R C 1.877 178.357 176.300 0.300 0.000 1.126 71 R CA 1.607 57.905 56.100 0.331 0.000 0.963 71 R CB -0.394 30.076 30.300 0.283 0.000 0.858 71 R HN 0.524 nan 8.270 nan 0.000 0.435 72 I N 1.099 121.767 120.570 0.164 0.000 2.226 72 I HA -0.263 3.909 4.170 0.003 0.000 0.245 72 I C 1.969 178.105 176.117 0.033 0.000 1.100 72 I CA 1.113 62.453 61.300 0.068 0.000 1.374 72 I CB -0.221 37.808 38.000 0.048 0.000 1.057 72 I HN 0.106 nan 8.210 nan 0.000 0.413 73 K N 0.435 120.886 120.400 0.085 0.000 2.097 73 K HA -0.169 4.152 4.320 0.003 0.000 0.206 73 K C 2.025 178.705 176.600 0.133 0.000 1.049 73 K CA 1.357 57.690 56.287 0.076 0.000 0.933 73 K CB -0.790 31.762 32.500 0.087 0.000 0.717 73 K HN 0.243 nan 8.250 nan 0.000 0.442 74 F N 2.039 122.022 119.950 0.055 0.000 2.146 74 F HA -0.072 4.456 4.527 0.003 0.000 0.298 74 F C 2.100 177.920 175.800 0.032 0.000 1.096 74 F CA 0.979 59.045 58.000 0.110 0.000 1.275 74 F CB -0.685 38.457 39.000 0.237 0.000 1.008 74 F HN -0.002 nan 8.300 nan 0.000 0.480 75 A N 0.357 122.947 122.820 -0.385 0.000 1.908 75 A HA -0.210 4.111 4.320 0.003 0.000 0.218 75 A C 2.160 179.404 177.584 -0.567 0.000 1.181 75 A CA 1.857 53.309 52.037 -0.975 0.000 0.627 75 A CB -0.930 17.459 19.000 -1.018 0.000 0.818 75 A HN 0.563 nan 8.150 nan 0.000 0.445 76 E N -0.154 119.847 120.200 -0.331 0.000 2.077 76 E HA -0.200 4.152 4.350 0.003 0.000 0.193 76 E C 2.046 178.494 176.600 -0.254 0.000 0.989 76 E CA 1.422 57.653 56.400 -0.282 0.000 0.800 76 E CB -0.166 29.444 29.700 -0.150 0.000 0.746 76 E HN 0.604 nan 8.360 nan 0.000 0.452 77 K N 0.444 120.757 120.400 -0.145 0.000 2.097 77 K HA -0.049 4.273 4.320 0.003 0.000 0.205 77 K C 2.184 178.712 176.600 -0.121 0.000 1.050 77 K CA 0.947 57.192 56.287 -0.071 0.000 0.938 77 K CB -0.051 32.491 32.500 0.071 0.000 0.718 77 K HN 0.037 nan 8.250 nan 0.000 0.442 78 A N 1.409 124.111 122.820 -0.197 0.000 1.930 78 A HA -0.218 4.104 4.320 0.003 0.000 0.217 78 A C 2.126 179.557 177.584 -0.255 0.000 1.175 78 A CA 1.319 53.256 52.037 -0.167 0.000 0.627 78 A CB -0.438 18.513 19.000 -0.081 0.000 0.815 78 A HN 0.340 nan 8.150 nan 0.000 0.443 79 Q N -0.513 118.899 119.800 -0.646 0.000 2.119 79 Q HA -0.091 4.251 4.340 0.003 0.000 0.201 79 Q C 2.120 177.865 176.000 -0.425 0.000 0.972 79 Q CA 1.366 56.572 55.803 -0.995 0.000 0.847 79 Q CB -0.313 27.559 28.738 -1.443 0.000 0.903 79 Q HN 0.601 nan 8.270 nan 0.000 0.433 80 A N 0.749 123.390 122.820 -0.298 0.000 1.902 80 A HA -0.093 4.228 4.320 0.003 0.000 0.217 80 A C 2.282 179.797 177.584 -0.116 0.000 1.181 80 A CA 1.548 53.483 52.037 -0.170 0.000 0.623 80 A CB -0.929 17.997 19.000 -0.123 0.000 0.818 80 A HN 0.545 nan 8.150 nan 0.000 0.443 81 A N -0.971 121.784 122.820 -0.108 0.000 1.933 81 A HA -0.185 4.136 4.320 0.003 0.000 0.218 81 A C 2.293 179.843 177.584 -0.056 0.000 1.175 81 A CA 1.734 53.730 52.037 -0.069 0.000 0.628 81 A CB -1.259 17.701 19.000 -0.067 0.000 0.814 81 A HN 0.601 nan 8.150 nan 0.000 0.444 82 C N -1.249 118.017 119.300 -0.056 0.000 2.446 82 C HA -0.034 4.428 4.460 0.003 0.000 0.277 82 C C 2.805 177.783 174.990 -0.021 0.000 1.275 82 C CA 1.108 60.131 59.018 0.007 0.000 1.727 82 C CB -1.246 26.572 27.740 0.130 0.000 2.010 82 C HN 0.744 nan 8.230 nan 0.000 0.486 83 R N 1.097 121.564 120.500 -0.056 0.000 2.081 83 R HA -0.134 4.208 4.340 0.003 0.000 0.235 83 R C 2.047 178.325 176.300 -0.036 0.000 1.131 83 R CA 1.545 57.614 56.100 -0.052 0.000 0.960 83 R CB -0.284 29.978 30.300 -0.062 0.000 0.856 83 R HN 0.442 nan 8.270 nan 0.000 0.436 84 E N 0.294 120.474 120.200 -0.034 0.000 2.118 84 E HA -0.162 4.190 4.350 0.003 0.000 0.195 84 E C 1.613 178.204 176.600 -0.014 0.000 0.992 84 E CA 1.450 57.838 56.400 -0.020 0.000 0.804 84 E CB -0.112 29.576 29.700 -0.020 0.000 0.741 84 E HN 0.515 nan 8.360 nan 0.000 0.458 85 A N -0.299 122.511 122.820 -0.018 0.000 2.218 85 A HA 0.310 4.631 4.320 0.003 0.000 0.209 85 A C 1.582 179.151 177.584 -0.025 0.000 1.168 85 A CA 0.909 52.939 52.037 -0.012 0.000 0.804 85 A CB -0.060 18.938 19.000 -0.003 0.000 0.834 85 A HN 0.240 nan 8.150 nan 0.000 0.482 86 G N -0.966 107.803 108.800 -0.052 0.000 2.198 86 G HA2 -0.157 3.804 3.960 0.003 0.000 0.257 86 G HA3 -0.157 3.804 3.960 0.003 0.000 0.257 86 G C -0.031 174.792 174.900 -0.127 0.000 1.042 86 G CA 0.328 45.353 45.100 -0.126 0.000 0.791 86 G HN 0.842 nan 8.290 nan 0.000 0.502 87 V N 0.564 120.444 119.914 -0.057 0.000 2.513 87 V HA 0.530 4.651 4.120 0.003 0.000 0.299 87 V C -1.731 174.381 176.094 0.030 0.000 1.035 87 V CA -1.848 60.446 62.300 -0.010 0.000 0.889 87 V CB 2.128 33.980 31.823 0.049 0.000 0.988 87 V HN 0.113 nan 8.190 nan 0.000 0.440 88 P HA 0.143 nan 4.420 nan 0.000 0.269 88 P C -1.067 176.346 177.300 0.190 0.000 1.209 88 P CA -0.006 63.135 63.100 0.067 0.000 0.776 88 P CB 0.279 31.979 31.700 0.000 0.000 0.876 89 F N 4.437 124.420 119.950 0.056 0.000 2.388 89 F HA 0.425 4.954 4.527 0.003 0.000 0.358 89 F C -0.840 175.009 175.800 0.083 0.000 1.122 89 F CA -0.727 57.344 58.000 0.118 0.000 1.056 89 F CB 0.392 39.445 39.000 0.088 0.000 1.155 89 F HN 0.067 nan 8.300 nan 0.000 0.461 90 I N 7.026 127.408 120.570 -0.314 0.000 2.460 90 I HA 0.382 4.553 4.170 0.003 0.000 0.298 90 I C -0.479 175.368 176.117 -0.449 0.000 0.989 90 I CA -1.008 60.150 61.300 -0.237 0.000 1.173 90 I CB 1.457 39.446 38.000 -0.018 0.000 1.338 90 I HN 0.224 nan 8.210 nan 0.000 0.456 91 V N 5.214 124.992 119.914 -0.226 0.000 2.483 91 V HA 0.309 4.431 4.120 0.003 0.000 0.295 91 V C 0.122 176.203 176.094 -0.022 0.000 1.035 91 V CA -0.798 61.424 62.300 -0.131 0.000 0.896 91 V CB 1.903 33.723 31.823 -0.004 0.000 0.986 91 V HN 0.765 nan 8.190 nan 0.000 0.447 92 N N 3.572 122.258 118.700 -0.023 0.000 2.455 92 N HA 0.266 5.007 4.740 0.003 0.000 0.280 92 N C 0.424 175.948 175.510 0.023 0.000 1.055 92 N CA 0.195 53.251 53.050 0.010 0.000 0.961 92 N CB 0.847 39.295 38.487 -0.065 0.000 1.121 92 N HN 0.724 nan 8.380 nan 0.000 0.476 93 D N -0.049 120.367 120.400 0.028 0.000 3.958 93 D HA -0.271 4.370 4.640 0.003 0.000 0.210 93 D C -0.557 175.754 176.300 0.017 0.000 1.329 93 D CA 1.505 55.512 54.000 0.012 0.000 2.355 93 D CB -1.055 39.751 40.800 0.010 0.000 1.233 93 D HN 0.670 nan 8.370 nan 0.000 0.407 94 D N 1.515 121.938 120.400 0.039 0.000 2.385 94 D HA 0.149 4.791 4.640 0.003 0.000 0.260 94 D C 1.473 177.799 176.300 0.044 0.000 1.326 94 D CA 0.111 54.141 54.000 0.050 0.000 1.023 94 D CB 0.592 41.444 40.800 0.086 0.000 1.083 94 D HN 0.043 nan 8.370 nan 0.000 0.517 95 V N 3.830 123.760 119.914 0.026 0.000 2.343 95 V HA -0.197 3.925 4.120 0.003 0.000 0.247 95 V C 2.324 178.435 176.094 0.029 0.000 1.051 95 V CA 1.243 63.555 62.300 0.021 0.000 1.036 95 V CB -0.187 31.640 31.823 0.008 0.000 0.654 95 V HN 0.450 nan 8.190 nan 0.000 0.451 96 E N -0.043 120.175 120.200 0.030 0.000 2.077 96 E HA -0.213 4.139 4.350 0.003 0.000 0.193 96 E C 2.103 178.726 176.600 0.039 0.000 0.989 96 E CA 1.119 57.537 56.400 0.030 0.000 0.800 96 E CB -0.469 29.248 29.700 0.028 0.000 0.746 96 E HN 0.471 nan 8.360 nan 0.000 0.452 97 L N 0.840 122.095 121.223 0.053 0.000 2.056 97 L HA -0.059 4.283 4.340 0.003 0.000 0.207 97 L C 2.181 179.093 176.870 0.069 0.000 1.078 97 L CA 1.956 56.834 54.840 0.063 0.000 0.749 97 L CB -0.747 41.367 42.059 0.092 0.000 0.901 97 L HN 0.043 nan 8.230 nan 0.000 0.433 98 A N -0.516 122.348 122.820 0.073 0.000 1.908 98 A HA -0.181 4.141 4.320 0.003 0.000 0.218 98 A C 2.252 179.876 177.584 0.068 0.000 1.181 98 A CA 2.102 54.189 52.037 0.083 0.000 0.627 98 A CB -0.873 18.164 19.000 0.061 0.000 0.818 98 A HN 0.504 nan 8.150 nan 0.000 0.445 99 L N -0.727 120.523 121.223 0.046 0.000 2.072 99 L HA -0.170 4.171 4.340 0.003 0.000 0.205 99 L C 2.321 179.208 176.870 0.028 0.000 1.079 99 L CA 1.500 56.361 54.840 0.034 0.000 0.752 99 L CB -0.678 41.395 42.059 0.024 0.000 0.906 99 L HN 0.490 nan 8.230 nan 0.000 0.436 100 N N 0.084 118.800 118.700 0.027 0.000 2.166 100 N HA -0.145 4.597 4.740 0.003 0.000 0.186 100 N C 1.711 177.225 175.510 0.006 0.000 1.019 100 N CA 0.890 53.949 53.050 0.015 0.000 0.856 100 N CB 0.001 38.497 38.487 0.015 0.000 0.993 100 N HN 0.295 nan 8.380 nan 0.000 0.426 101 L N 0.616 121.847 121.223 0.014 0.000 2.567 101 L HA 0.139 4.480 4.340 0.003 0.000 0.225 101 L C 0.077 176.944 176.870 -0.004 0.000 1.119 101 L CA 0.194 55.025 54.840 -0.014 0.000 0.871 101 L CB 0.018 42.069 42.059 -0.013 0.000 1.036 101 L HN 0.063 nan 8.230 nan 0.000 0.459 102 K N 0.001 120.417 120.400 0.027 0.000 3.162 102 K HA -0.159 4.162 4.320 0.003 0.000 0.268 102 K C 0.337 176.978 176.600 0.068 0.000 1.062 102 K CA 0.287 56.594 56.287 0.034 0.000 0.769 102 K CB -1.692 30.814 32.500 0.010 0.000 1.274 102 K HN 0.350 nan 8.250 nan 0.000 0.478 103 A N 0.648 123.546 122.820 0.129 0.000 2.366 103 A HA 0.080 4.402 4.320 0.003 0.000 0.250 103 A C 1.104 178.785 177.584 0.160 0.000 1.099 103 A CA 0.152 52.337 52.037 0.246 0.000 0.794 103 A CB 0.246 19.431 19.000 0.308 0.000 1.056 103 A HN 0.317 nan 8.150 nan 0.000 0.499 104 D N -0.310 120.198 120.400 0.179 0.000 2.333 104 D HA 0.253 4.894 4.640 0.003 0.000 0.208 104 D C 0.766 177.114 176.300 0.080 0.000 0.984 104 D CA 1.496 55.561 54.000 0.108 0.000 0.873 104 D CB 0.421 41.283 40.800 0.102 0.000 0.935 104 D HN 0.718 nan 8.370 nan 0.000 0.521 105 G N 0.289 109.136 108.800 0.078 0.000 2.506 105 G HA2 0.470 4.432 3.960 0.003 0.000 0.292 105 G HA3 0.470 4.432 3.960 0.003 0.000 0.292 105 G C -2.094 172.837 174.900 0.052 0.000 1.425 105 G CA -0.627 44.513 45.100 0.066 0.000 0.788 105 G HN 0.031 nan 8.290 nan 0.000 0.490 106 I N -0.613 119.990 120.570 0.055 0.000 2.619 106 I HA 0.740 4.912 4.170 0.003 0.000 0.292 106 I C -1.331 174.816 176.117 0.051 0.000 1.100 106 I CA -0.892 60.432 61.300 0.040 0.000 1.043 106 I CB 2.278 40.282 38.000 0.008 0.000 1.239 106 I HN 0.727 nan 8.210 nan 0.000 0.420 107 H N 7.022 126.087 119.070 -0.009 0.000 2.489 107 H HA 0.807 5.365 4.556 0.002 0.000 0.343 107 H C -1.075 174.224 175.328 -0.048 0.000 1.086 107 H CA -0.555 55.481 56.048 -0.020 0.000 1.198 107 H CB 1.248 31.041 29.762 0.053 0.000 1.490 107 H HN 0.584 nan 8.280 nan 0.000 0.504 108 I N 1.865 122.063 120.570 -0.619 0.000 2.892 108 I HA 0.839 5.011 4.170 0.003 0.000 0.306 108 I C -0.153 175.752 176.117 -0.353 0.000 1.078 108 I CA -1.208 59.893 61.300 -0.332 0.000 1.032 108 I CB 2.357 40.236 38.000 -0.203 0.000 1.229 108 I HN 0.668 nan 8.210 nan 0.000 0.435 109 G N 1.380 110.103 108.800 -0.127 0.000 2.820 109 G HA2 0.304 4.266 3.960 0.003 0.000 0.291 109 G HA3 0.304 4.266 3.960 0.003 0.000 0.291 109 G C 0.013 174.895 174.900 -0.031 0.000 1.323 109 G CA -0.396 44.680 45.100 -0.040 0.000 1.055 109 G HN 0.643 nan 8.290 nan 0.000 0.520 110 Q N -0.604 119.208 119.800 0.019 0.000 2.291 110 Q HA -0.074 4.268 4.340 0.003 0.000 0.205 110 Q C 1.637 177.629 176.000 -0.014 0.000 0.970 110 Q CA 1.052 56.859 55.803 0.005 0.000 0.876 110 Q CB 0.237 28.994 28.738 0.032 0.000 0.935 110 Q HN 0.822 nan 8.270 nan 0.000 0.455 111 E N 0.421 120.612 120.200 -0.015 0.000 2.465 111 E HA 0.009 4.361 4.350 0.003 0.000 0.195 111 E C -0.361 176.227 176.600 -0.020 0.000 1.028 111 E CA -0.189 56.199 56.400 -0.020 0.000 0.899 111 E CB 0.525 30.212 29.700 -0.022 0.000 1.032 111 E HN 0.165 nan 8.360 nan 0.000 0.468 112 D N 0.127 120.512 120.400 -0.025 0.000 2.560 112 D HA 0.288 4.929 4.640 0.003 0.000 0.277 112 D C -0.121 176.160 176.300 -0.032 0.000 1.194 112 D CA -0.398 53.585 54.000 -0.028 0.000 1.092 112 D CB 0.433 41.211 40.800 -0.036 0.000 1.169 112 D HN 0.118 nan 8.370 nan 0.000 0.607 113 A N 0.402 123.202 122.820 -0.033 0.000 2.531 113 A HA 0.039 4.361 4.320 0.003 0.000 0.236 113 A C 0.434 177.994 177.584 -0.041 0.000 1.062 113 A CA 0.050 52.068 52.037 -0.032 0.000 0.760 113 A CB -0.521 18.462 19.000 -0.028 0.000 0.995 113 A HN 0.496 nan 8.150 nan 0.000 0.501 114 N N 1.579 120.258 118.700 -0.034 0.000 2.412 114 N HA 0.226 4.968 4.740 0.003 0.000 0.254 114 N C 1.177 176.659 175.510 -0.047 0.000 1.232 114 N CA 0.748 53.775 53.050 -0.038 0.000 0.880 114 N CB 0.746 39.216 38.487 -0.029 0.000 1.076 114 N HN 0.671 nan 8.380 nan 0.000 0.458 115 A N 4.264 127.049 122.820 -0.058 0.000 1.940 115 A HA -0.207 4.115 4.320 0.003 0.000 0.219 115 A C 1.882 179.434 177.584 -0.053 0.000 1.176 115 A CA 1.483 53.479 52.037 -0.069 0.000 0.631 115 A CB -0.417 18.534 19.000 -0.082 0.000 0.814 115 A HN 0.850 nan 8.150 nan 0.000 0.446 116 K N -0.562 119.814 120.400 -0.041 0.000 2.057 116 K HA -0.127 4.195 4.320 0.003 0.000 0.207 116 K C 1.952 178.536 176.600 -0.027 0.000 1.049 116 K CA 1.301 57.570 56.287 -0.031 0.000 0.931 116 K CB -0.140 32.344 32.500 -0.025 0.000 0.714 116 K HN 0.437 nan 8.250 nan 0.000 0.440 117 E N 0.668 120.852 120.200 -0.027 0.000 2.051 117 E HA -0.145 4.207 4.350 0.003 0.000 0.192 117 E C 2.228 178.815 176.600 -0.023 0.000 0.991 117 E CA 1.022 57.409 56.400 -0.022 0.000 0.799 117 E CB -0.274 29.414 29.700 -0.020 0.000 0.748 117 E HN 0.063 nan 8.360 nan 0.000 0.449 118 V N 1.704 121.599 119.914 -0.031 0.000 2.343 118 V HA -0.243 3.879 4.120 0.003 0.000 0.247 118 V C 2.526 178.603 176.094 -0.029 0.000 1.051 118 V CA 1.845 64.126 62.300 -0.032 0.000 1.036 118 V CB -0.538 31.256 31.823 -0.049 0.000 0.654 118 V HN 0.122 nan 8.190 nan 0.000 0.451 119 R N 1.527 122.007 120.500 -0.034 0.000 2.105 119 R HA -0.123 4.218 4.340 0.003 0.000 0.239 119 R C 2.052 178.341 176.300 -0.017 0.000 1.135 119 R CA 2.074 58.157 56.100 -0.028 0.000 0.967 119 R CB -1.030 29.251 30.300 -0.032 0.000 0.861 119 R HN 0.439 nan 8.270 nan 0.000 0.442 120 A N -0.121 122.689 122.820 -0.016 0.000 1.969 120 A HA 0.109 4.431 4.320 0.003 0.000 0.218 120 A C 2.266 179.846 177.584 -0.007 0.000 1.169 120 A CA 1.458 53.489 52.037 -0.010 0.000 0.635 120 A CB -0.734 18.259 19.000 -0.010 0.000 0.810 120 A HN 0.475 nan 8.150 nan 0.000 0.445 121 A N 0.068 122.884 122.820 -0.008 0.000 2.072 121 A HA 0.180 4.501 4.320 0.003 0.000 0.216 121 A C 1.847 179.432 177.584 0.001 0.000 1.156 121 A CA 1.089 53.124 52.037 -0.003 0.000 0.701 121 A CB -0.540 18.457 19.000 -0.004 0.000 0.816 121 A HN 0.938 nan 8.150 nan 0.000 0.458 122 I N -5.102 115.467 120.570 -0.001 0.000 4.018 122 I HA 0.482 4.654 4.170 0.003 0.000 0.337 122 I C 1.124 177.245 176.117 0.007 0.000 1.327 122 I CA 0.353 61.656 61.300 0.005 0.000 1.100 122 I CB -0.198 37.804 38.000 0.004 0.000 1.025 122 I HN 0.327 nan 8.210 nan 0.000 0.396 123 G N 2.829 111.631 108.800 0.004 0.000 2.565 123 G HA2 -0.323 3.639 3.960 0.003 0.000 0.295 123 G HA3 -0.323 3.639 3.960 0.003 0.000 0.295 123 G C 0.133 175.037 174.900 0.006 0.000 1.165 123 G CA 0.639 45.742 45.100 0.005 0.000 0.977 123 G HN 0.464 nan 8.290 nan 0.000 0.546 124 D N 1.501 121.907 120.400 0.011 0.000 2.388 124 D HA 0.279 4.920 4.640 0.003 0.000 0.221 124 D C 1.394 177.705 176.300 0.019 0.000 1.133 124 D CA 0.010 54.018 54.000 0.013 0.000 0.831 124 D CB 0.007 40.815 40.800 0.014 0.000 0.962 124 D HN 0.379 nan 8.370 nan 0.000 0.502 125 M N 0.372 119.985 119.600 0.020 0.000 2.240 125 M HA 0.107 4.589 4.480 0.003 0.000 0.317 125 M C 0.752 177.070 176.300 0.030 0.000 1.087 125 M CA 0.127 55.445 55.300 0.029 0.000 1.176 125 M CB 1.104 33.722 32.600 0.030 0.000 1.439 125 M HN -0.194 nan 8.290 nan 0.000 0.452 126 I N 2.237 122.835 120.570 0.047 0.000 2.648 126 I HA 0.034 4.205 4.170 0.003 0.000 0.284 126 I C -0.524 175.623 176.117 0.050 0.000 1.153 126 I CA -0.145 61.195 61.300 0.067 0.000 1.426 126 I CB 0.439 38.499 38.000 0.101 0.000 1.381 126 I HN 0.377 nan 8.210 nan 0.000 0.571 127 L N 6.945 128.170 121.223 0.004 0.000 2.372 127 L HA 0.710 5.052 4.340 0.003 0.000 0.274 127 L C -0.184 176.495 176.870 -0.319 0.000 0.988 127 L CA 0.070 54.849 54.840 -0.101 0.000 0.833 127 L CB 1.435 43.433 42.059 -0.102 0.000 1.236 127 L HN 0.541 nan 8.230 nan 0.000 0.410 128 G N 4.094 112.599 108.800 -0.492 0.000 2.416 128 G HA2 0.656 4.618 3.960 0.003 0.000 0.329 128 G HA3 0.656 4.618 3.960 0.003 0.000 0.329 128 G C -1.671 172.740 174.900 -0.815 0.000 1.173 128 G CA -0.529 43.847 45.100 -1.207 0.000 0.929 128 G HN 0.499 nan 8.290 nan 0.000 0.475 129 V N 0.946 120.460 119.914 -0.666 0.000 2.638 129 V HA 0.681 4.803 4.120 0.003 0.000 0.306 129 V C 0.394 176.351 176.094 -0.229 0.000 1.052 129 V CA -0.989 61.037 62.300 -0.457 0.000 0.885 129 V CB 1.525 33.184 31.823 -0.273 0.000 0.999 129 V HN 1.136 nan 8.190 nan 0.000 0.424 130 A N 3.537 126.261 122.820 -0.160 0.000 2.366 130 A HA 0.880 5.201 4.320 0.003 0.000 0.272 130 A C 0.237 177.768 177.584 -0.088 0.000 1.135 130 A CA 0.266 52.297 52.037 -0.010 0.000 0.804 130 A CB 0.591 19.667 19.000 0.128 0.000 1.064 130 A HN 1.552 nan 8.150 nan 0.000 0.499 131 A N 1.790 124.474 122.820 -0.226 0.000 2.475 131 A HA 0.708 5.030 4.320 0.003 0.000 0.301 131 A C -0.411 176.923 177.584 -0.417 0.000 1.059 131 A CA -0.565 51.373 52.037 -0.165 0.000 0.710 131 A CB 0.842 19.798 19.000 -0.072 0.000 1.288 131 A HN 0.945 nan 8.150 nan 0.000 0.408 132 H N -0.180 118.886 119.070 -0.006 0.000 3.360 132 H HA 0.273 4.831 4.556 0.003 0.000 0.262 132 H C 0.510 175.832 175.328 -0.010 0.000 1.149 132 H CA 0.797 56.840 56.048 -0.008 0.000 1.181 132 H CB 0.918 30.674 29.762 -0.010 0.000 1.564 132 H HN 0.763 nan 8.280 nan 0.000 0.565 133 T N -3.227 111.379 114.554 0.087 0.000 2.883 133 T HA 0.248 4.599 4.350 0.003 0.000 0.296 133 T C 1.003 175.715 174.700 0.020 0.000 1.117 133 T CA -0.943 61.185 62.100 0.046 0.000 1.006 133 T CB 1.988 70.881 68.868 0.042 0.000 1.191 133 T HN -0.034 nan 8.240 nan 0.000 0.508 134 M N 1.588 121.195 119.600 0.012 0.000 2.159 134 M HA 0.040 4.521 4.480 0.003 0.000 0.263 134 M C 2.174 178.476 176.300 0.003 0.000 1.063 134 M CA 1.892 57.195 55.300 0.004 0.000 1.110 134 M CB -1.237 31.365 32.600 0.003 0.000 1.374 134 M HN 0.710 nan 8.290 nan 0.000 0.411 135 S N 0.394 116.097 115.700 0.006 0.000 2.368 135 S HA -0.158 4.313 4.470 0.003 0.000 0.225 135 S C 1.742 176.343 174.600 0.002 0.000 1.030 135 S CA 1.643 59.844 58.200 0.003 0.000 0.999 135 S CB -0.459 62.743 63.200 0.004 0.000 0.844 135 S HN 0.619 nan 8.310 nan 0.000 0.459 136 E N 0.525 120.730 120.200 0.009 0.000 2.106 136 E HA -0.072 4.279 4.350 0.003 0.000 0.192 136 E C 2.087 178.682 176.600 -0.008 0.000 0.984 136 E CA 0.936 57.340 56.400 0.007 0.000 0.806 136 E CB -0.200 29.521 29.700 0.034 0.000 0.750 136 E HN 0.268 nan 8.360 nan 0.000 0.458 137 V N 1.820 121.729 119.914 -0.009 0.000 2.295 137 V HA -0.268 3.853 4.120 0.003 0.000 0.246 137 V C 2.115 178.199 176.094 -0.015 0.000 1.049 137 V CA 1.825 64.115 62.300 -0.016 0.000 1.024 137 V CB -0.366 31.451 31.823 -0.011 0.000 0.648 137 V HN 0.183 nan 8.190 nan 0.000 0.447 138 K N -0.345 120.049 120.400 -0.010 0.000 2.097 138 K HA -0.241 4.081 4.320 0.003 0.000 0.206 138 K C 2.253 178.845 176.600 -0.014 0.000 1.049 138 K CA 1.507 57.788 56.287 -0.010 0.000 0.933 138 K CB -0.169 32.328 32.500 -0.006 0.000 0.717 138 K HN 0.334 nan 8.250 nan 0.000 0.442 139 Q N 0.934 120.725 119.800 -0.016 0.000 2.119 139 Q HA -0.050 4.291 4.340 0.003 0.000 0.201 139 Q C 1.846 177.828 176.000 -0.030 0.000 0.972 139 Q CA 1.666 57.457 55.803 -0.020 0.000 0.847 139 Q CB -0.183 28.545 28.738 -0.018 0.000 0.903 139 Q HN 0.289 nan 8.270 nan 0.000 0.433 140 A N 0.369 123.167 122.820 -0.037 0.000 1.902 140 A HA -0.229 4.092 4.320 0.003 0.000 0.217 140 A C 2.047 179.600 177.584 -0.051 0.000 1.181 140 A CA 1.699 53.702 52.037 -0.057 0.000 0.623 140 A CB -0.742 18.214 19.000 -0.072 0.000 0.818 140 A HN 0.589 nan 8.150 nan 0.000 0.443 141 E N -0.407 119.772 120.200 -0.035 0.000 2.077 141 E HA -0.246 4.105 4.350 0.003 0.000 0.193 141 E C 2.046 178.632 176.600 -0.023 0.000 0.989 141 E CA 1.303 57.688 56.400 -0.026 0.000 0.800 141 E CB -0.155 29.536 29.700 -0.014 0.000 0.746 141 E HN 0.767 nan 8.360 nan 0.000 0.452 142 E N 0.110 120.297 120.200 -0.022 0.000 2.153 142 E HA -0.202 4.150 4.350 0.003 0.000 0.194 142 E C 1.063 177.649 176.600 -0.023 0.000 0.988 142 E CA 1.319 57.708 56.400 -0.019 0.000 0.811 142 E CB 0.074 29.764 29.700 -0.016 0.000 0.746 142 E HN 0.230 nan 8.360 nan 0.000 0.466 143 D N -0.797 119.584 120.400 -0.031 0.000 2.347 143 D HA 0.028 4.670 4.640 0.003 0.000 0.215 143 D C 1.040 177.317 176.300 -0.038 0.000 0.976 143 D CA 1.098 55.077 54.000 -0.036 0.000 0.884 143 D CB 0.632 41.405 40.800 -0.045 0.000 0.915 143 D HN 0.411 nan 8.370 nan 0.000 0.526 144 G N 0.049 108.827 108.800 -0.038 0.000 2.138 144 G HA2 -0.104 3.858 3.960 0.003 0.000 0.193 144 G HA3 -0.104 3.858 3.960 0.003 0.000 0.193 144 G C 0.424 175.294 174.900 -0.049 0.000 0.998 144 G CA -0.010 45.069 45.100 -0.035 0.000 0.668 144 G HN 0.547 nan 8.290 nan 0.000 0.516 145 A N -0.095 122.683 122.820 -0.069 0.000 2.407 145 A HA 0.575 4.897 4.320 0.003 0.000 0.248 145 A C 1.095 178.639 177.584 -0.067 0.000 1.082 145 A CA 0.712 52.685 52.037 -0.107 0.000 0.785 145 A CB 0.389 19.299 19.000 -0.150 0.000 1.020 145 A HN 0.169 nan 8.150 nan 0.000 0.489 146 D N -0.925 119.435 120.400 -0.066 0.000 2.327 146 D HA 0.162 4.804 4.640 0.003 0.000 0.205 146 D C -0.270 176.106 176.300 0.127 0.000 0.989 146 D CA 1.505 55.526 54.000 0.035 0.000 0.873 146 D CB 0.203 41.052 40.800 0.081 0.000 0.955 146 D HN 0.658 nan 8.370 nan 0.000 0.515 147 Y N -1.137 119.170 120.300 0.011 0.000 2.677 147 Y HA 0.466 5.017 4.550 0.003 0.000 0.334 147 Y C -1.453 174.468 175.900 0.036 0.000 1.196 147 Y CA -1.674 56.441 58.100 0.025 0.000 1.059 147 Y CB 0.824 39.307 38.460 0.038 0.000 1.315 147 Y HN -0.246 nan 8.280 nan 0.000 0.455 148 V N -0.266 119.785 119.914 0.227 0.000 2.735 148 V HA 1.014 5.136 4.120 0.003 0.000 0.310 148 V C -0.036 176.233 176.094 0.291 0.000 1.061 148 V CA -0.458 61.909 62.300 0.111 0.000 0.913 148 V CB 1.463 33.302 31.823 0.026 0.000 1.005 148 V HN 1.476 nan 8.190 nan 0.000 0.428 149 G N 3.997 112.940 108.800 0.237 0.000 2.384 149 G HA2 0.638 4.599 3.960 0.003 0.000 0.316 149 G HA3 0.638 4.599 3.960 0.003 0.000 0.316 149 G C -0.806 174.092 174.900 -0.003 0.000 1.160 149 G CA -0.663 44.552 45.100 0.192 0.000 0.936 149 G HN 0.773 nan 8.290 nan 0.000 0.455 150 L N 2.556 123.759 121.223 -0.032 0.000 2.307 150 L HA 0.870 5.211 4.340 0.003 0.000 0.284 150 L C 0.693 177.495 176.870 -0.113 0.000 1.023 150 L CA -0.508 54.267 54.840 -0.108 0.000 0.810 150 L CB 1.768 43.788 42.059 -0.065 0.000 1.231 150 L HN 0.756 nan 8.230 nan 0.000 0.423 151 G N 3.260 111.970 108.800 -0.150 0.000 2.325 151 G HA2 0.287 4.248 3.960 0.003 0.000 0.295 151 G HA3 0.287 4.248 3.960 0.003 0.000 0.295 151 G C -3.270 171.632 174.900 0.004 0.000 1.274 151 G CA -0.561 44.489 45.100 -0.083 0.000 0.857 151 G HN 0.298 nan 8.290 nan 0.000 0.499 152 P HA 0.326 nan 4.420 nan 0.000 0.281 152 P C 0.790 178.046 177.300 -0.072 0.000 1.252 152 P CA -0.324 62.774 63.100 -0.004 0.000 0.778 152 P CB 1.416 33.136 31.700 0.033 0.000 0.895 153 I N 2.534 123.007 120.570 -0.161 0.000 2.233 153 I HA -0.101 4.071 4.170 0.003 0.000 0.243 153 I C 1.003 176.817 176.117 -0.504 0.000 1.093 153 I CA 1.453 62.508 61.300 -0.410 0.000 1.380 153 I CB -1.087 36.538 38.000 -0.626 0.000 1.067 153 I HN 0.338 nan 8.210 nan 0.000 0.413 154 Y N -0.383 119.931 120.300 0.024 0.000 2.630 154 Y HA 0.447 4.998 4.550 0.002 0.000 0.337 154 Y C -2.213 173.700 175.900 0.023 0.000 1.051 154 Y CA -2.769 55.346 58.100 0.024 0.000 1.121 154 Y CB 0.355 38.833 38.460 0.029 0.000 1.299 154 Y HN -0.192 nan 8.280 nan 0.000 0.498 155 P HA 0.056 nan 4.420 nan 0.000 0.265 155 P C -0.542 176.817 177.300 0.098 0.000 1.193 155 P CA 0.346 63.512 63.100 0.110 0.000 0.765 155 P CB 0.679 32.430 31.700 0.085 0.000 0.823 156 T N 0.487 115.081 114.554 0.067 0.000 2.942 156 T HA 0.321 4.673 4.350 0.003 0.000 0.327 156 T C -0.362 174.358 174.700 0.034 0.000 1.360 156 T CA -0.581 61.552 62.100 0.054 0.000 1.055 156 T CB 1.041 69.942 68.868 0.056 0.000 1.261 156 T HN 0.529 nan 8.240 nan 0.000 0.485 157 E N 1.753 121.969 120.200 0.027 0.000 2.676 157 E HA 0.199 4.551 4.350 0.003 0.000 0.222 157 E C 0.742 177.348 176.600 0.010 0.000 0.968 157 E CA -0.281 56.129 56.400 0.016 0.000 1.090 157 E CB 0.146 29.856 29.700 0.015 0.000 1.066 157 E HN 0.512 nan 8.360 nan 0.000 0.496 158 T N 1.293 115.853 114.554 0.010 0.000 2.746 158 T HA -0.161 4.190 4.350 0.003 0.000 0.267 158 T C 0.799 175.491 174.700 -0.012 0.000 1.039 158 T CA 1.309 63.410 62.100 0.000 0.000 1.142 158 T CB -0.044 68.823 68.868 -0.001 0.000 0.866 158 T HN 0.127 nan 8.240 nan 0.000 0.444 159 K N 1.353 121.746 120.400 -0.012 0.000 2.211 159 K HA 0.190 4.511 4.320 0.003 0.000 0.275 159 K C 0.709 177.304 176.600 -0.008 0.000 1.024 159 K CA -0.789 55.488 56.287 -0.017 0.000 0.887 159 K CB 0.775 33.265 32.500 -0.017 0.000 1.084 159 K HN -0.208 nan 8.250 nan 0.000 0.463 160 K N 1.920 122.313 120.400 -0.011 0.000 1.994 160 K HA -0.120 4.201 4.320 0.003 0.000 0.229 160 K C -0.108 176.487 176.600 -0.008 0.000 1.007 160 K CA 1.488 57.770 56.287 -0.009 0.000 1.072 160 K CB -0.414 32.079 32.500 -0.011 0.000 0.735 160 K HN 0.717 nan 8.250 nan 0.000 0.461 161 D N 1.931 122.323 120.400 -0.013 0.000 2.416 161 D HA 0.030 4.671 4.640 0.003 0.000 0.240 161 D C -0.028 176.259 176.300 -0.021 0.000 1.250 161 D CA 0.321 54.310 54.000 -0.018 0.000 0.967 161 D CB 0.309 41.094 40.800 -0.025 0.000 1.059 161 D HN 0.122 nan 8.370 nan 0.000 0.512 162 T N 1.565 116.111 114.554 -0.013 0.000 2.895 162 T HA 0.338 4.690 4.350 0.003 0.000 0.283 162 T C 0.484 175.172 174.700 -0.021 0.000 1.014 162 T CA -0.766 61.331 62.100 -0.005 0.000 1.037 162 T CB 1.385 70.265 68.868 0.020 0.000 1.006 162 T HN 0.174 nan 8.240 nan 0.000 0.468 163 R N 1.534 122.010 120.500 -0.040 0.000 2.726 163 R HA 0.549 4.891 4.340 0.003 0.000 0.272 163 R C 0.569 176.872 176.300 0.004 0.000 1.097 163 R CA -0.548 55.519 56.100 -0.056 0.000 1.198 163 R CB 0.184 30.394 30.300 -0.150 0.000 1.114 163 R HN 0.786 nan 8.270 nan 0.000 0.550 164 A N 1.156 123.976 122.820 0.000 0.000 2.565 164 A HA 0.068 4.389 4.320 0.003 0.000 0.237 164 A C 0.263 177.861 177.584 0.025 0.000 1.053 164 A CA -0.270 51.774 52.037 0.012 0.000 0.755 164 A CB 0.117 19.121 19.000 0.006 0.000 0.980 164 A HN 0.427 nan 8.150 nan 0.000 0.506 165 V N 3.153 123.080 119.914 0.021 0.000 2.599 165 V HA 0.014 4.135 4.120 0.003 0.000 0.300 165 V C 1.405 177.498 176.094 -0.001 0.000 1.034 165 V CA 1.391 63.699 62.300 0.014 0.000 1.115 165 V CB 0.608 32.447 31.823 0.026 0.000 0.934 165 V HN 1.090 nan 8.190 nan 0.000 0.485 166 Q N 3.975 123.760 119.800 -0.025 0.000 2.164 166 Q HA 0.405 4.747 4.340 0.003 0.000 0.226 166 Q C 0.872 176.830 176.000 -0.070 0.000 0.813 166 Q CA 0.269 56.053 55.803 -0.032 0.000 0.978 166 Q CB 0.859 29.586 28.738 -0.018 0.000 1.149 166 Q HN 0.969 nan 8.270 nan 0.000 0.489 167 G N 1.763 110.485 108.800 -0.129 0.000 2.582 167 G HA2 -0.386 3.576 3.960 0.003 0.000 0.288 167 G HA3 -0.386 3.576 3.960 0.003 0.000 0.288 167 G C 0.556 175.344 174.900 -0.188 0.000 1.247 167 G CA 0.908 45.892 45.100 -0.194 0.000 0.972 167 G HN 0.783 nan 8.290 nan 0.000 0.557 168 V N -1.326 118.511 119.914 -0.129 0.000 3.342 168 V HA 0.456 4.578 4.120 0.003 0.000 0.322 168 V C 2.370 178.431 176.094 -0.054 0.000 1.370 168 V CA 1.389 63.633 62.300 -0.094 0.000 1.170 168 V CB -0.275 31.507 31.823 -0.068 0.000 1.101 168 V HN 1.774 nan 8.190 nan 0.000 0.442 169 S N 1.516 117.188 115.700 -0.047 0.000 2.359 169 S HA -0.245 4.226 4.470 0.003 0.000 0.224 169 S C 1.825 176.412 174.600 -0.022 0.000 1.035 169 S CA 1.970 60.154 58.200 -0.027 0.000 1.018 169 S CB -0.650 62.537 63.200 -0.021 0.000 0.876 169 S HN 0.579 nan 8.310 nan 0.000 0.448 170 L N 1.578 122.785 121.223 -0.026 0.000 2.109 170 L HA 0.232 4.573 4.340 0.003 0.000 0.207 170 L C 2.236 179.095 176.870 -0.019 0.000 1.086 170 L CA 1.233 56.062 54.840 -0.020 0.000 0.760 170 L CB -0.671 41.375 42.059 -0.023 0.000 0.910 170 L HN 0.392 nan 8.230 nan 0.000 0.437 171 I N -0.497 120.058 120.570 -0.025 0.000 2.163 171 I HA -0.320 3.851 4.170 0.003 0.000 0.243 171 I C 2.355 178.466 176.117 -0.009 0.000 1.085 171 I CA 1.613 62.903 61.300 -0.016 0.000 1.347 171 I CB -0.434 37.554 38.000 -0.021 0.000 1.044 171 I HN 0.343 nan 8.210 nan 0.000 0.408 172 E N 1.008 121.201 120.200 -0.012 0.000 2.051 172 E HA -0.221 4.131 4.350 0.003 0.000 0.192 172 E C 2.367 178.964 176.600 -0.004 0.000 0.991 172 E CA 1.349 57.744 56.400 -0.007 0.000 0.799 172 E CB -0.238 29.457 29.700 -0.009 0.000 0.748 172 E HN 0.528 nan 8.360 nan 0.000 0.449 173 A N 1.036 123.853 122.820 -0.006 0.000 1.902 173 A HA -0.161 4.161 4.320 0.003 0.000 0.217 173 A C 2.530 180.113 177.584 -0.001 0.000 1.181 173 A CA 1.290 53.325 52.037 -0.003 0.000 0.623 173 A CB -0.730 18.268 19.000 -0.004 0.000 0.818 173 A HN 0.118 nan 8.150 nan 0.000 0.443 174 V N 0.233 120.146 119.914 -0.002 0.000 2.295 174 V HA -0.245 3.877 4.120 0.003 0.000 0.246 174 V C 2.740 178.836 176.094 0.003 0.000 1.049 174 V CA 2.110 64.411 62.300 0.001 0.000 1.024 174 V CB -0.793 31.030 31.823 0.001 0.000 0.648 174 V HN 0.455 nan 8.190 nan 0.000 0.447 175 R N 0.026 120.528 120.500 0.004 0.000 2.092 175 R HA -0.088 4.253 4.340 0.003 0.000 0.231 175 R C 2.291 178.593 176.300 0.004 0.000 1.119 175 R CA 1.088 57.191 56.100 0.006 0.000 0.970 175 R CB -0.902 29.402 30.300 0.007 0.000 0.864 175 R HN 0.332 nan 8.270 nan 0.000 0.440 176 R N 1.405 121.907 120.500 0.003 0.000 2.152 176 R HA -0.044 4.297 4.340 0.003 0.000 0.232 176 R C 1.618 177.919 176.300 0.003 0.000 1.117 176 R CA 1.349 57.450 56.100 0.002 0.000 0.981 176 R CB -0.203 30.097 30.300 0.001 0.000 0.870 176 R HN 0.293 nan 8.270 nan 0.000 0.451 177 Q N -1.267 118.535 119.800 0.002 0.000 2.403 177 Q HA 0.153 4.494 4.340 0.003 0.000 0.203 177 Q C 0.365 176.367 176.000 0.003 0.000 0.932 177 Q CA 0.523 56.327 55.803 0.002 0.000 0.945 177 Q CB 0.615 29.354 28.738 0.002 0.000 1.045 177 Q HN 0.595 nan 8.270 nan 0.000 0.511 178 G N 1.377 110.180 108.800 0.004 0.000 2.143 178 G HA2 -0.267 3.695 3.960 0.003 0.000 0.249 178 G HA3 -0.267 3.695 3.960 0.003 0.000 0.249 178 G C 0.129 175.033 174.900 0.006 0.000 0.981 178 G CA -0.182 44.921 45.100 0.005 0.000 0.665 178 G HN 0.338 nan 8.290 nan 0.000 0.528 179 I N 2.099 122.673 120.570 0.006 0.000 2.396 179 I HA 0.287 4.459 4.170 0.003 0.000 0.289 179 I C 1.524 177.647 176.117 0.011 0.000 1.056 179 I CA 0.536 61.841 61.300 0.008 0.000 1.365 179 I CB 1.377 39.381 38.000 0.006 0.000 1.407 179 I HN 0.251 nan 8.210 nan 0.000 0.509 180 S N 6.287 121.995 115.700 0.013 0.000 2.568 180 S HA 0.236 4.707 4.470 0.003 0.000 0.232 180 S C 0.522 175.136 174.600 0.023 0.000 0.975 180 S CA -0.507 57.703 58.200 0.017 0.000 0.949 180 S CB -0.104 63.105 63.200 0.015 0.000 0.829 180 S HN 0.593 nan 8.310 nan 0.000 0.479 181 I N 2.695 123.279 120.570 0.024 0.000 2.872 181 I HA 0.167 4.339 4.170 0.003 0.000 0.291 181 I C -2.504 173.644 176.117 0.051 0.000 1.216 181 I CA -1.966 59.354 61.300 0.035 0.000 1.424 181 I CB 0.880 38.898 38.000 0.030 0.000 1.351 181 I HN 0.050 nan 8.210 nan 0.000 0.592 182 P HA 0.210 nan 4.420 nan 0.000 0.267 182 P C -1.025 176.345 177.300 0.117 0.000 1.205 182 P CA 0.444 63.594 63.100 0.084 0.000 0.765 182 P CB 0.395 32.155 31.700 0.099 0.000 0.828 183 I N 2.756 123.375 120.570 0.082 0.000 2.545 183 I HA 0.444 4.615 4.170 0.003 0.000 0.292 183 I C -0.511 175.646 176.117 0.067 0.000 1.040 183 I CA -1.006 60.347 61.300 0.090 0.000 1.068 183 I CB 2.384 40.415 38.000 0.052 0.000 1.251 183 I HN 0.047 nan 8.210 nan 0.000 0.424 184 V N 5.153 125.121 119.914 0.089 0.000 2.588 184 V HA 0.769 4.890 4.120 0.003 0.000 0.304 184 V C 0.072 176.188 176.094 0.037 0.000 1.042 184 V CA -0.174 62.157 62.300 0.053 0.000 0.877 184 V CB 1.869 33.724 31.823 0.055 0.000 0.996 184 V HN 0.838 nan 8.190 nan 0.000 0.425 185 G N 5.421 114.229 108.800 0.014 0.000 2.400 185 G HA2 0.680 4.642 3.960 0.003 0.000 0.301 185 G HA3 0.680 4.642 3.960 0.003 0.000 0.301 185 G C -1.004 173.878 174.900 -0.029 0.000 1.154 185 G CA -0.395 44.696 45.100 -0.014 0.000 0.852 185 G HN 0.941 nan 8.290 nan 0.000 0.511 186 I N -0.315 120.225 120.570 -0.050 0.000 2.913 186 I HA 0.683 4.854 4.170 0.003 0.000 0.302 186 I C -0.232 175.867 176.117 -0.030 0.000 1.246 186 I CA -0.270 60.998 61.300 -0.054 0.000 1.010 186 I CB 2.315 40.253 38.000 -0.103 0.000 1.259 186 I HN 1.259 nan 8.210 nan 0.000 0.434 187 G N 3.979 112.784 108.800 0.008 0.000 3.199 187 G HA2 0.386 4.348 3.960 0.003 0.000 0.680 187 G HA3 0.386 4.348 3.960 0.003 0.000 0.680 187 G C 0.410 175.400 174.900 0.150 0.000 1.197 187 G CA -0.359 44.769 45.100 0.047 0.000 1.143 187 G HN 1.862 nan 8.290 nan 0.000 0.492 188 G N 0.488 109.376 108.800 0.147 0.000 2.203 188 G HA2 -0.229 3.733 3.960 0.003 0.000 0.263 188 G HA3 -0.229 3.733 3.960 0.003 0.000 0.263 188 G C 0.646 175.698 174.900 0.252 0.000 1.012 188 G CA 0.659 45.873 45.100 0.191 0.000 0.749 188 G HN 1.561 nan 8.290 nan 0.000 0.512 189 I N 1.562 122.289 120.570 0.262 0.000 2.496 189 I HA 0.411 4.582 4.170 0.003 0.000 0.285 189 I C 1.202 177.495 176.117 0.294 0.000 1.080 189 I CA 0.617 62.099 61.300 0.303 0.000 1.404 189 I CB 0.961 39.117 38.000 0.260 0.000 1.403 189 I HN 0.352 nan 8.210 nan 0.000 0.539 190 T N 2.996 117.703 114.554 0.255 0.000 2.888 190 T HA 0.422 4.773 4.350 0.003 0.000 0.288 190 T C 1.158 175.920 174.700 0.103 0.000 1.063 190 T CA -0.843 61.390 62.100 0.222 0.000 1.010 190 T CB 1.580 70.464 68.868 0.027 0.000 1.214 190 T HN 0.262 nan 8.240 nan 0.000 0.533 191 I N 0.793 121.197 120.570 -0.277 0.000 2.335 191 I HA -0.101 4.071 4.170 0.003 0.000 0.251 191 I C 1.510 177.532 176.117 -0.158 0.000 1.129 191 I CA 1.488 62.478 61.300 -0.516 0.000 1.402 191 I CB -1.128 36.562 38.000 -0.517 0.000 1.069 191 I HN 0.672 nan 8.210 nan 0.000 0.424 192 D N 0.634 120.976 120.400 -0.097 0.000 2.289 192 D HA -0.081 4.560 4.640 0.003 0.000 0.207 192 D C 1.309 177.586 176.300 -0.039 0.000 0.966 192 D CA 0.622 54.588 54.000 -0.056 0.000 0.868 192 D CB -0.220 40.536 40.800 -0.073 0.000 0.943 192 D HN 0.504 nan 8.370 nan 0.000 0.514 193 N N -0.391 118.282 118.700 -0.045 0.000 2.234 193 N HA 0.213 4.955 4.740 0.003 0.000 0.227 193 N C 0.984 176.577 175.510 0.137 0.000 1.151 193 N CA 0.014 53.026 53.050 -0.064 0.000 0.865 193 N CB 0.198 38.414 38.487 -0.451 0.000 1.066 193 N HN -0.064 nan 8.380 nan 0.000 0.515 194 A N 0.368 123.313 122.820 0.208 0.000 2.016 194 A HA 0.343 4.665 4.320 0.003 0.000 0.217 194 A C 2.323 180.008 177.584 0.167 0.000 1.162 194 A CA 1.068 53.288 52.037 0.304 0.000 0.662 194 A CB -0.808 18.474 19.000 0.471 0.000 0.812 194 A HN 0.395 nan 8.150 nan 0.000 0.450 195 A N 0.892 123.667 122.820 -0.076 0.000 1.884 195 A HA -0.129 4.193 4.320 0.003 0.000 0.219 195 A C 0.220 177.640 177.584 -0.274 0.000 1.197 195 A CA 2.123 53.785 52.037 -0.625 0.000 0.637 195 A CB -1.799 16.735 19.000 -0.777 0.000 0.827 195 A HN 0.445 nan 8.150 nan 0.000 0.450 196 P HA -0.095 nan 4.420 nan 0.000 0.218 196 P C 1.540 178.839 177.300 -0.001 0.000 1.148 196 P CA 1.303 64.388 63.100 -0.024 0.000 0.822 196 P CB -0.138 31.595 31.700 0.056 0.000 0.784 197 V N -0.260 119.679 119.914 0.041 0.000 2.295 197 V HA -0.216 3.905 4.120 0.003 0.000 0.246 197 V C 2.295 178.411 176.094 0.036 0.000 1.049 197 V CA 1.586 63.908 62.300 0.038 0.000 1.024 197 V CB -1.050 30.823 31.823 0.083 0.000 0.648 197 V HN 0.052 nan 8.190 nan 0.000 0.447 198 I N -0.050 120.553 120.570 0.055 0.000 2.286 198 I HA -0.194 3.978 4.170 0.003 0.000 0.245 198 I C 2.585 178.720 176.117 0.030 0.000 1.104 198 I CA 1.433 62.776 61.300 0.072 0.000 1.397 198 I CB -1.340 36.758 38.000 0.163 0.000 1.072 198 I HN 0.428 nan 8.210 nan 0.000 0.417 199 Q N 0.639 120.429 119.800 -0.016 0.000 2.226 199 Q HA -0.123 4.218 4.340 0.003 0.000 0.204 199 Q C 2.247 178.243 176.000 -0.007 0.000 0.975 199 Q CA 1.666 57.456 55.803 -0.022 0.000 0.866 199 Q CB -0.206 28.497 28.738 -0.058 0.000 0.915 199 Q HN 0.533 nan 8.270 nan 0.000 0.440 200 A N -0.203 122.614 122.820 -0.006 0.000 2.119 200 A HA 0.177 4.498 4.320 0.003 0.000 0.217 200 A C 1.571 179.157 177.584 0.003 0.000 1.153 200 A CA 1.176 53.210 52.037 -0.005 0.000 0.692 200 A CB -0.053 18.939 19.000 -0.012 0.000 0.799 200 A HN 0.483 nan 8.150 nan 0.000 0.458 201 G N -2.856 105.951 108.800 0.012 0.000 2.227 201 G HA2 0.248 4.210 3.960 0.003 0.000 0.168 201 G HA3 0.248 4.210 3.960 0.003 0.000 0.168 201 G C 0.340 175.254 174.900 0.023 0.000 1.006 201 G CA 0.050 45.160 45.100 0.017 0.000 0.684 201 G HN 1.333 nan 8.290 nan 0.000 0.489 202 A N 0.300 123.136 122.820 0.026 0.000 2.386 202 A HA 0.570 4.892 4.320 0.003 0.000 0.248 202 A C 0.864 178.472 177.584 0.041 0.000 1.082 202 A CA 0.596 52.652 52.037 0.032 0.000 0.789 202 A CB 0.353 19.372 19.000 0.032 0.000 1.025 202 A HN 0.153 nan 8.150 nan 0.000 0.490 203 D N 0.302 120.723 120.400 0.034 0.000 2.349 203 D HA 0.334 4.975 4.640 0.003 0.000 0.214 203 D C 0.685 177.001 176.300 0.025 0.000 1.063 203 D CA 1.351 55.368 54.000 0.028 0.000 0.847 203 D CB 0.521 41.329 40.800 0.014 0.000 0.933 203 D HN 0.817 nan 8.370 nan 0.000 0.513 204 G N 0.093 108.916 108.800 0.038 0.000 2.313 204 G HA2 0.352 4.313 3.960 0.003 0.000 0.296 204 G HA3 0.352 4.313 3.960 0.003 0.000 0.296 204 G C -1.539 173.390 174.900 0.049 0.000 1.356 204 G CA -0.392 44.734 45.100 0.043 0.000 0.833 204 G HN 0.082 nan 8.290 nan 0.000 0.552 205 V N -1.824 118.113 119.914 0.039 0.000 2.823 205 V HA 0.963 5.085 4.120 0.003 0.000 0.312 205 V C 0.037 176.099 176.094 -0.053 0.000 1.072 205 V CA -0.126 62.181 62.300 0.011 0.000 0.937 205 V CB 1.378 33.229 31.823 0.047 0.000 1.013 205 V HN 1.867 nan 8.190 nan 0.000 0.430 206 S N 5.631 121.281 115.700 -0.082 0.000 2.532 206 S HA 0.957 5.429 4.470 0.003 0.000 0.301 206 S C -0.548 173.953 174.600 -0.166 0.000 1.083 206 S CA -0.711 57.390 58.200 -0.166 0.000 1.025 206 S CB 1.976 64.982 63.200 -0.324 0.000 1.056 206 S HN 1.847 nan 8.310 nan 0.000 0.494 207 M N 1.576 121.084 119.600 -0.153 0.000 2.603 207 M HA 0.551 5.033 4.480 0.003 0.000 0.275 207 M C -1.671 174.649 176.300 0.033 0.000 1.226 207 M CA -0.754 54.510 55.300 -0.060 0.000 0.870 207 M CB 0.116 32.671 32.600 -0.074 0.000 1.716 207 M HN 0.691 nan 8.290 nan 0.000 0.482 208 I N 0.635 121.238 120.570 0.054 0.000 4.083 208 I HA 0.081 4.253 4.170 0.003 0.000 0.240 208 I C 2.112 178.359 176.117 0.216 0.000 1.088 208 I CA 1.161 62.512 61.300 0.084 0.000 1.651 208 I CB -0.167 37.813 38.000 -0.032 0.000 1.573 208 I HN 0.919 nan 8.210 nan 0.000 0.451 209 S N 2.046 117.825 115.700 0.133 0.000 2.400 209 S HA -0.164 4.307 4.470 0.003 0.000 0.232 209 S C 2.119 176.812 174.600 0.156 0.000 1.025 209 S CA 1.105 59.385 58.200 0.135 0.000 0.993 209 S CB -0.682 62.570 63.200 0.087 0.000 0.808 209 S HN 0.421 nan 8.310 nan 0.000 0.478 210 A N 1.237 124.167 122.820 0.183 0.000 2.024 210 A HA 0.095 4.416 4.320 0.003 0.000 0.220 210 A C 2.136 179.852 177.584 0.220 0.000 1.164 210 A CA 1.535 53.707 52.037 0.224 0.000 0.643 210 A CB -0.569 18.657 19.000 0.378 0.000 0.806 210 A HN 0.667 nan 8.150 nan 0.000 0.451 211 I N -1.315 119.374 120.570 0.199 0.000 3.194 211 I HA -0.081 4.091 4.170 0.003 0.000 0.271 211 I C 2.663 178.831 176.117 0.085 0.000 1.150 211 I CA 0.968 62.299 61.300 0.053 0.000 1.440 211 I CB -0.160 37.657 38.000 -0.305 0.000 1.276 211 I HN 0.401 nan 8.210 nan 0.000 0.457 212 S N 0.589 116.462 115.700 0.288 0.000 2.419 212 S HA -0.209 4.263 4.470 0.003 0.000 0.233 212 S C 1.626 176.323 174.600 0.161 0.000 1.016 212 S CA 1.191 59.573 58.200 0.304 0.000 0.974 212 S CB -0.337 63.073 63.200 0.351 0.000 0.786 212 S HN 0.504 nan 8.310 nan 0.000 0.492 213 Q N 0.640 120.515 119.800 0.125 0.000 2.179 213 Q HA 0.525 4.866 4.340 0.003 0.000 0.213 213 Q C 0.191 176.227 176.000 0.060 0.000 0.833 213 Q CA -0.080 55.772 55.803 0.081 0.000 0.990 213 Q CB 0.869 29.649 28.738 0.071 0.000 1.132 213 Q HN 0.674 nan 8.270 nan 0.000 0.493 214 A N 0.829 123.684 122.820 0.058 0.000 2.388 214 A HA 0.073 4.395 4.320 0.003 0.000 0.257 214 A C 0.636 178.234 177.584 0.022 0.000 1.095 214 A CA -0.223 51.835 52.037 0.035 0.000 0.791 214 A CB 0.450 19.467 19.000 0.028 0.000 1.029 214 A HN 0.292 nan 8.150 nan 0.000 0.489 215 E N 0.137 120.344 120.200 0.012 0.000 2.338 215 E HA -0.119 4.233 4.350 0.003 0.000 0.197 215 E C -0.436 176.166 176.600 0.003 0.000 1.007 215 E CA 0.942 57.347 56.400 0.008 0.000 0.849 215 E CB 0.263 29.964 29.700 0.003 0.000 0.774 215 E HN 0.628 nan 8.360 nan 0.000 0.506 216 D N -1.043 119.356 120.400 -0.002 0.000 2.429 216 D HA 0.117 4.759 4.640 0.003 0.000 0.255 216 D C -2.227 174.064 176.300 -0.015 0.000 1.257 216 D CA -2.088 51.907 54.000 -0.009 0.000 0.890 216 D CB 1.064 41.855 40.800 -0.015 0.000 1.267 216 D HN -0.223 nan 8.370 nan 0.000 0.521 217 P HA -0.139 nan 4.420 nan 0.000 0.216 217 P C 1.256 178.519 177.300 -0.062 0.000 1.153 217 P CA 0.905 63.977 63.100 -0.046 0.000 0.858 217 P CB 0.550 32.222 31.700 -0.047 0.000 0.789 218 E N -0.197 119.977 120.200 -0.043 0.000 2.051 218 E HA -0.187 4.165 4.350 0.003 0.000 0.192 218 E C 2.098 178.681 176.600 -0.029 0.000 0.991 218 E CA 1.793 58.170 56.400 -0.038 0.000 0.799 218 E CB -0.337 29.348 29.700 -0.025 0.000 0.748 218 E HN 0.206 nan 8.360 nan 0.000 0.449 219 S N 0.228 115.911 115.700 -0.027 0.000 2.382 219 S HA -0.090 4.382 4.470 0.003 0.000 0.228 219 S C 2.154 176.732 174.600 -0.037 0.000 1.027 219 S CA 1.095 59.276 58.200 -0.031 0.000 0.991 219 S CB -0.189 62.991 63.200 -0.033 0.000 0.823 219 S HN 0.362 nan 8.310 nan 0.000 0.469 220 A N 1.925 124.727 122.820 -0.030 0.000 1.898 220 A HA 0.332 4.654 4.320 0.003 0.000 0.216 220 A C 2.575 180.208 177.584 0.082 0.000 1.181 220 A CA 1.744 53.767 52.037 -0.023 0.000 0.620 220 A CB -1.510 17.503 19.000 0.020 0.000 0.819 220 A HN 0.946 nan 8.150 nan 0.000 0.442 221 A N -0.364 122.501 122.820 0.074 0.000 1.930 221 A HA -0.140 4.182 4.320 0.003 0.000 0.217 221 A C 2.240 179.883 177.584 0.098 0.000 1.175 221 A CA 1.683 53.785 52.037 0.108 0.000 0.627 221 A CB -0.463 18.514 19.000 -0.038 0.000 0.815 221 A HN 0.556 nan 8.150 nan 0.000 0.443 222 R N -0.502 120.016 120.500 0.029 0.000 2.092 222 R HA -0.160 4.182 4.340 0.003 0.000 0.231 222 R C 2.122 178.419 176.300 -0.004 0.000 1.119 222 R CA 1.827 57.932 56.100 0.009 0.000 0.970 222 R CB -0.160 30.132 30.300 -0.013 0.000 0.864 222 R HN 0.335 nan 8.270 nan 0.000 0.440 223 K N 0.086 120.463 120.400 -0.039 0.000 2.026 223 K HA -0.093 4.229 4.320 0.003 0.000 0.208 223 K C 1.670 178.214 176.600 -0.093 0.000 1.048 223 K CA 1.680 57.902 56.287 -0.108 0.000 0.929 223 K CB -0.436 31.944 32.500 -0.200 0.000 0.713 223 K HN 0.157 nan 8.250 nan 0.000 0.439 224 F N 0.296 120.219 119.950 -0.044 0.000 2.095 224 F HA -0.212 4.316 4.527 0.002 0.000 0.298 224 F C 2.503 178.265 175.800 -0.063 0.000 1.104 224 F CA 1.451 59.429 58.000 -0.036 0.000 1.232 224 F CB -0.203 38.791 39.000 -0.009 0.000 0.987 224 F HN 0.030 nan 8.300 nan 0.000 0.475 225 R N 1.019 121.611 120.500 0.153 0.000 2.091 225 R HA -0.175 4.166 4.340 0.003 0.000 0.238 225 R C 1.846 178.137 176.300 -0.016 0.000 1.136 225 R CA 1.927 58.059 56.100 0.053 0.000 0.959 225 R CB -0.591 29.730 30.300 0.035 0.000 0.856 225 R HN 0.372 nan 8.270 nan 0.000 0.437 226 E N -0.236 119.939 120.200 -0.043 0.000 2.047 226 E HA -0.162 4.190 4.350 0.003 0.000 0.191 226 E C 1.996 178.484 176.600 -0.188 0.000 0.987 226 E CA 1.332 57.678 56.400 -0.090 0.000 0.799 226 E CB -0.122 29.531 29.700 -0.079 0.000 0.752 226 E HN 0.491 nan 8.360 nan 0.000 0.449 227 E N 0.683 120.728 120.200 -0.258 0.000 2.031 227 E HA -0.191 4.161 4.350 0.003 0.000 0.193 227 E C 2.164 178.198 176.600 -0.943 0.000 0.994 227 E CA 0.859 56.889 56.400 -0.616 0.000 0.800 227 E CB -0.037 29.387 29.700 -0.461 0.000 0.752 227 E HN 0.193 nan 8.360 nan 0.000 0.447 228 I N 1.514 121.845 120.570 -0.397 0.000 2.264 228 I HA -0.274 3.897 4.170 0.003 0.000 0.248 228 I C 2.334 178.380 176.117 -0.117 0.000 1.111 228 I CA 1.484 62.690 61.300 -0.158 0.000 1.382 228 I CB -1.196 36.828 38.000 0.040 0.000 1.060 228 I HN 0.204 nan 8.210 nan 0.000 0.418 229 Q N 0.069 119.796 119.800 -0.122 0.000 2.050 229 Q HA -0.173 4.169 4.340 0.003 0.000 0.202 229 Q C 2.222 178.184 176.000 -0.062 0.000 0.980 229 Q CA 2.201 57.965 55.803 -0.064 0.000 0.840 229 Q CB -0.301 28.404 28.738 -0.055 0.000 0.898 229 Q HN 0.471 nan 8.270 nan 0.000 0.424 230 T N 0.370 114.838 114.554 -0.143 0.000 2.746 230 T HA -0.164 4.188 4.350 0.003 0.000 0.267 230 T C 1.576 176.324 174.700 0.079 0.000 1.039 230 T CA 1.275 63.333 62.100 -0.070 0.000 1.142 230 T CB -0.432 68.360 68.868 -0.127 0.000 0.866 230 T HN 0.392 nan 8.240 nan 0.000 0.444 231 Y N 1.320 121.638 120.300 0.031 0.000 2.181 231 Y HA -0.088 4.464 4.550 0.002 0.000 0.288 231 Y C 2.714 178.631 175.900 0.028 0.000 1.146 231 Y CA 0.494 58.613 58.100 0.033 0.000 1.164 231 Y CB -0.161 38.326 38.460 0.045 0.000 0.982 231 Y HN 0.128 nan 8.280 nan 0.000 0.515 232 K N -0.230 120.274 120.400 0.173 0.000 2.057 232 K HA -0.128 4.193 4.320 0.003 0.000 0.207 232 K C 2.000 178.645 176.600 0.074 0.000 1.049 232 K CA 1.801 58.149 56.287 0.103 0.000 0.931 232 K CB -0.349 32.191 32.500 0.066 0.000 0.714 232 K HN 0.211 nan 8.250 nan 0.000 0.440 233 T N 0.109 114.702 114.554 0.064 0.000 2.867 233 T HA -0.077 4.274 4.350 0.003 0.000 0.268 233 T C 1.789 176.522 174.700 0.055 0.000 1.057 233 T CA 1.364 63.493 62.100 0.048 0.000 1.136 233 T CB -0.172 68.716 68.868 0.034 0.000 0.874 233 T HN 0.453 nan 8.240 nan 0.000 0.466 234 G N 1.690 110.538 108.800 0.080 0.000 2.712 234 G HA2 0.043 4.005 3.960 0.003 0.000 0.212 234 G HA3 0.043 4.005 3.960 0.003 0.000 0.212 234 G C 0.681 175.616 174.900 0.058 0.000 1.142 234 G CA -0.250 44.894 45.100 0.074 0.000 0.789 234 G HN 0.551 nan 8.290 nan 0.000 0.535 235 R N 0.000 120.536 120.500 0.060 0.000 2.786 235 R HA 0.000 4.342 4.340 0.003 0.000 0.208 235 R CA 0.000 56.125 56.100 0.042 0.000 0.921 235 R CB 0.000 30.326 30.300 0.043 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535