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 2jc2_1_A DATA FIRST_RESID 33 DATA SEQUENCE DPLYGYFAAV AGQDGQIDAD ELQRCLTQSG IAGGYKPFNL ETCRLMVSML DATA SEQUENCE DRDMSGTMGF NEFKELWAVL NGWRQHFISL DTDRSGTVDP QELQKALTTM DATA SEQUENCE GFRLSPQAVN SIAKRYSTNG KITFDDYIAC CVKLRALTDS FRRRDTAQQG DATA SEQUENCE VVNFPYDDFI QCVMSV 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 33 D HA 0.000 nan 4.640 nan 0.000 0.175 33 D C 0.000 176.349 176.300 0.082 0.000 2.045 33 D CA 0.000 54.022 54.000 0.036 0.000 0.868 33 D CB 0.000 40.851 40.800 0.085 0.000 0.688 34 P HA -0.074 nan 4.420 nan 0.000 0.216 34 P C 1.661 179.079 177.300 0.197 0.000 1.150 34 P CA 0.747 63.913 63.100 0.110 0.000 0.843 34 P CB 0.588 32.356 31.700 0.113 0.000 0.787 35 L N -3.051 118.310 121.223 0.230 0.000 2.446 35 L HA -0.017 4.324 4.340 0.002 0.000 0.219 35 L C 2.692 179.740 176.870 0.296 0.000 1.116 35 L CA 0.300 55.346 54.840 0.343 0.000 0.844 35 L CB -0.664 41.523 42.059 0.212 0.000 0.970 35 L HN -0.140 nan 8.230 nan 0.000 0.457 36 Y N 1.146 121.495 120.300 0.081 0.000 2.151 36 Y HA -0.272 4.279 4.550 0.002 0.000 0.284 36 Y C 2.381 178.324 175.900 0.071 0.000 1.166 36 Y CA 1.784 59.921 58.100 0.061 0.000 1.163 36 Y CB -0.374 38.088 38.460 0.004 0.000 0.974 36 Y HN 0.142 nan 8.280 nan 0.000 0.511 37 G N -1.100 107.766 108.800 0.111 0.000 2.469 37 G HA2 -0.330 3.631 3.960 0.002 0.000 0.219 37 G HA3 -0.330 3.631 3.960 0.002 0.000 0.219 37 G C 1.243 176.066 174.900 -0.127 0.000 1.150 37 G CA 1.371 46.423 45.100 -0.079 0.000 0.763 37 G HN 0.524 nan 8.290 nan 0.000 0.561 38 Y N -0.737 119.615 120.300 0.087 0.000 2.293 38 Y HA 0.101 4.652 4.550 0.002 0.000 0.291 38 Y C 2.331 178.252 175.900 0.035 0.000 1.137 38 Y CA 0.628 58.760 58.100 0.052 0.000 1.202 38 Y CB -0.687 37.804 38.460 0.052 0.000 0.990 38 Y HN 0.220 nan 8.280 nan 0.000 0.537 39 F N 0.523 120.489 119.950 0.027 0.000 2.060 39 F HA -0.109 4.419 4.527 0.002 0.000 0.295 39 F C 2.446 178.161 175.800 -0.143 0.000 1.120 39 F CA 1.385 59.328 58.000 -0.095 0.000 1.205 39 F CB -0.661 38.207 39.000 -0.221 0.000 0.986 39 F HN -0.039 nan 8.300 nan 0.000 0.470 40 A N 0.278 123.105 122.820 0.012 0.000 2.024 40 A HA -0.133 4.188 4.320 0.002 0.000 0.220 40 A C 2.261 179.818 177.584 -0.045 0.000 1.164 40 A CA 1.653 53.676 52.037 -0.023 0.000 0.643 40 A CB -1.527 17.508 19.000 0.058 0.000 0.806 40 A HN 0.522 nan 8.150 nan 0.000 0.451 41 A N -0.792 122.006 122.820 -0.038 0.000 2.015 41 A HA 0.112 4.433 4.320 0.002 0.000 0.219 41 A C 1.823 179.366 177.584 -0.068 0.000 1.163 41 A CA 1.855 53.873 52.037 -0.032 0.000 0.646 41 A CB -0.347 18.651 19.000 -0.003 0.000 0.806 41 A HN 0.723 nan 8.150 nan 0.000 0.448 42 V N -2.295 117.536 119.914 -0.138 0.000 3.604 42 V HA 0.399 4.521 4.120 0.002 0.000 0.277 42 V C 1.174 177.128 176.094 -0.233 0.000 1.399 42 V CA -0.074 62.128 62.300 -0.163 0.000 1.034 42 V CB -0.948 30.778 31.823 -0.161 0.000 0.824 42 V HN 0.497 nan 8.190 nan 0.000 0.439 43 A N 1.408 124.029 122.820 -0.332 0.000 2.462 43 A HA 0.614 4.935 4.320 0.002 0.000 0.243 43 A C 0.956 178.453 177.584 -0.146 0.000 1.076 43 A CA 0.624 52.457 52.037 -0.341 0.000 0.773 43 A CB -0.023 18.729 19.000 -0.413 0.000 1.010 43 A HN 0.494 nan 8.150 nan 0.000 0.493 44 G N -0.227 108.511 108.800 -0.104 0.000 2.621 44 G HA2 0.362 4.323 3.960 0.002 0.000 0.271 44 G HA3 0.362 4.323 3.960 0.002 0.000 0.271 44 G C 0.328 175.220 174.900 -0.013 0.000 1.236 44 G CA -0.474 44.598 45.100 -0.047 0.000 0.958 44 G HN 0.797 nan 8.290 nan 0.000 0.512 45 Q N -0.615 119.185 119.800 0.000 0.000 2.408 45 Q HA 0.015 4.357 4.340 0.002 0.000 0.214 45 Q C 0.128 176.145 176.000 0.028 0.000 0.957 45 Q CA 0.461 56.274 55.803 0.017 0.000 0.965 45 Q CB 0.142 28.888 28.738 0.013 0.000 0.991 45 Q HN 0.517 nan 8.270 nan 0.000 0.505 46 D N -1.355 119.064 120.400 0.031 0.000 2.474 46 D HA 0.129 4.770 4.640 0.002 0.000 0.213 46 D C 0.783 177.126 176.300 0.072 0.000 1.120 46 D CA 0.501 54.526 54.000 0.042 0.000 0.836 46 D CB 0.969 41.787 40.800 0.030 0.000 1.019 46 D HN 0.240 nan 8.370 nan 0.000 0.507 47 G N 0.889 109.749 108.800 0.099 0.000 2.160 47 G HA2 -0.290 3.672 3.960 0.002 0.000 0.244 47 G HA3 -0.290 3.672 3.960 0.002 0.000 0.244 47 G C 0.103 175.175 174.900 0.287 0.000 1.022 47 G CA 0.043 45.261 45.100 0.196 0.000 0.741 47 G HN 0.277 nan 8.290 nan 0.000 0.508 48 Q N -0.473 119.422 119.800 0.157 0.000 2.372 48 Q HA 0.736 5.077 4.340 0.002 0.000 0.273 48 Q C 0.097 176.078 176.000 -0.031 0.000 1.078 48 Q CA -0.856 55.031 55.803 0.141 0.000 0.806 48 Q CB 1.856 30.643 28.738 0.082 0.000 1.332 48 Q HN 0.824 nan 8.270 nan 0.000 0.435 49 I N -0.524 120.008 120.570 -0.063 0.000 2.603 49 I HA 0.712 4.883 4.170 0.002 0.000 0.300 49 I C -0.467 175.611 176.117 -0.065 0.000 1.017 49 I CA -0.922 60.273 61.300 -0.174 0.000 1.098 49 I CB 1.755 39.537 38.000 -0.363 0.000 1.279 49 I HN 0.558 nan 8.210 nan 0.000 0.437 50 D N 4.624 124.983 120.400 -0.069 0.000 2.529 50 D HA 0.379 5.020 4.640 0.002 0.000 0.273 50 D C 0.992 177.270 176.300 -0.038 0.000 1.197 50 D CA -0.323 53.654 54.000 -0.038 0.000 1.070 50 D CB 1.518 42.299 40.800 -0.031 0.000 1.134 50 D HN 0.664 nan 8.370 nan 0.000 0.590 51 A N -0.205 122.600 122.820 -0.024 0.000 1.902 51 A HA -0.129 4.192 4.320 0.002 0.000 0.217 51 A C 2.111 179.679 177.584 -0.028 0.000 1.181 51 A CA 2.995 55.019 52.037 -0.021 0.000 0.623 51 A CB -1.713 17.279 19.000 -0.013 0.000 0.818 51 A HN 0.792 nan 8.150 nan 0.000 0.443 52 D N -0.330 120.052 120.400 -0.030 0.000 2.123 52 D HA -0.181 4.460 4.640 0.002 0.000 0.196 52 D C 1.877 178.151 176.300 -0.043 0.000 0.992 52 D CA 1.577 55.559 54.000 -0.031 0.000 0.833 52 D CB -0.560 40.223 40.800 -0.028 0.000 0.954 52 D HN 0.764 nan 8.370 nan 0.000 0.455 53 E N -0.951 119.212 120.200 -0.060 0.000 2.107 53 E HA 0.005 4.356 4.350 0.002 0.000 0.191 53 E C 2.164 178.711 176.600 -0.088 0.000 0.982 53 E CA 0.612 56.959 56.400 -0.088 0.000 0.809 53 E CB -0.038 29.583 29.700 -0.132 0.000 0.756 53 E HN 0.453 nan 8.360 nan 0.000 0.459 54 L N 1.401 122.581 121.223 -0.070 0.000 2.131 54 L HA -0.223 4.118 4.340 0.002 0.000 0.210 54 L C 2.324 179.173 176.870 -0.036 0.000 1.092 54 L CA 1.746 56.559 54.840 -0.046 0.000 0.759 54 L CB -0.335 41.711 42.059 -0.022 0.000 0.903 54 L HN 0.096 nan 8.230 nan 0.000 0.435 55 Q N -0.537 119.243 119.800 -0.034 0.000 2.030 55 Q HA -0.257 4.084 4.340 0.002 0.000 0.204 55 Q C 2.375 178.356 176.000 -0.031 0.000 0.986 55 Q CA 2.138 57.923 55.803 -0.030 0.000 0.843 55 Q CB -0.091 28.632 28.738 -0.026 0.000 0.904 55 Q HN 0.500 nan 8.270 nan 0.000 0.420 56 R N -0.604 119.878 120.500 -0.030 0.000 2.115 56 R HA -0.102 4.239 4.340 0.002 0.000 0.230 56 R C 2.600 178.889 176.300 -0.018 0.000 1.111 56 R CA 1.087 57.173 56.100 -0.022 0.000 0.976 56 R CB -0.534 29.754 30.300 -0.021 0.000 0.870 56 R HN 0.388 nan 8.270 nan 0.000 0.445 57 C N 0.702 119.986 119.300 -0.027 0.000 2.446 57 C HA 0.005 4.467 4.460 0.002 0.000 0.277 57 C C 2.423 177.392 174.990 -0.036 0.000 1.275 57 C CA 0.590 59.603 59.018 -0.008 0.000 1.727 57 C CB -0.867 26.857 27.740 -0.027 0.000 2.010 57 C HN 0.456 nan 8.230 nan 0.000 0.486 58 L N 0.240 121.434 121.223 -0.049 0.000 2.156 58 L HA -0.089 4.253 4.340 0.002 0.000 0.208 58 L C 2.732 179.536 176.870 -0.110 0.000 1.095 58 L CA 1.888 56.681 54.840 -0.078 0.000 0.770 58 L CB -0.667 41.359 42.059 -0.054 0.000 0.914 58 L HN 0.398 nan 8.230 nan 0.000 0.439 59 T N -1.177 113.328 114.554 -0.080 0.000 2.708 59 T HA -0.238 4.113 4.350 0.002 0.000 0.266 59 T C 1.836 176.479 174.700 -0.096 0.000 1.037 59 T CA 1.226 63.281 62.100 -0.075 0.000 1.146 59 T CB -0.175 68.668 68.868 -0.041 0.000 0.865 59 T HN 0.352 nan 8.240 nan 0.000 0.435 60 Q N 1.006 120.754 119.800 -0.086 0.000 2.124 60 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 60 Q C 2.677 178.431 176.000 -0.409 0.000 0.977 60 Q CA 1.632 57.389 55.803 -0.077 0.000 0.850 60 Q CB -0.228 28.579 28.738 0.116 0.000 0.901 60 Q HN 0.663 nan 8.270 nan 0.000 0.429 61 S N -1.318 113.994 115.700 -0.648 0.000 2.481 61 S HA 0.047 4.518 4.470 0.002 0.000 0.231 61 S C 1.348 175.649 174.600 -0.498 0.000 0.996 61 S CA 0.699 58.280 58.200 -1.032 0.000 0.942 61 S CB 0.382 63.206 63.200 -0.627 0.000 0.768 61 S HN 0.508 nan 8.310 nan 0.000 0.520 62 G N 0.524 109.154 108.800 -0.283 0.000 2.147 62 G HA2 -0.076 3.885 3.960 0.002 0.000 0.128 62 G HA3 -0.076 3.885 3.960 0.002 0.000 0.128 62 G C -0.244 174.583 174.900 -0.120 0.000 1.026 62 G CA -0.208 44.795 45.100 -0.161 0.000 0.693 62 G HN 0.540 nan 8.290 nan 0.000 0.499 63 I N 1.211 121.708 120.570 -0.122 0.000 2.448 63 I HA 0.634 4.806 4.170 0.002 0.000 0.281 63 I C 0.496 176.556 176.117 -0.095 0.000 1.027 63 I CA -0.819 60.422 61.300 -0.099 0.000 1.111 63 I CB 1.650 39.600 38.000 -0.084 0.000 1.236 63 I HN 0.249 nan 8.210 nan 0.000 0.452 64 A N 3.749 126.506 122.820 -0.106 0.000 2.293 64 A HA 0.675 4.996 4.320 0.002 0.000 0.302 64 A C 1.246 178.759 177.584 -0.119 0.000 1.119 64 A CA -0.080 51.891 52.037 -0.111 0.000 0.823 64 A CB 0.972 19.892 19.000 -0.134 0.000 1.097 64 A HN 0.873 nan 8.150 nan 0.000 0.491 65 G N 0.063 108.803 108.800 -0.100 0.000 2.464 65 G HA2 0.421 4.382 3.960 0.002 0.000 0.217 65 G HA3 0.421 4.382 3.960 0.002 0.000 0.217 65 G C 0.702 175.530 174.900 -0.119 0.000 1.138 65 G CA 1.128 46.174 45.100 -0.090 0.000 0.793 65 G HN 1.710 nan 8.290 nan 0.000 0.539 66 G N -1.937 106.764 108.800 -0.166 0.000 2.325 66 G HA2 0.414 4.375 3.960 0.002 0.000 0.295 66 G HA3 0.414 4.375 3.960 0.002 0.000 0.295 66 G C -1.756 172.980 174.900 -0.273 0.000 1.274 66 G CA -1.102 43.857 45.100 -0.234 0.000 0.857 66 G HN 0.020 nan 8.290 nan 0.000 0.499 67 Y N 1.174 121.460 120.300 -0.023 0.000 2.334 67 Y HA 0.531 5.082 4.550 0.002 0.000 0.328 67 Y C 0.929 176.811 175.900 -0.030 0.000 1.130 67 Y CA -0.472 57.607 58.100 -0.036 0.000 1.163 67 Y CB 1.761 40.199 38.460 -0.037 0.000 1.207 67 Y HN 0.580 nan 8.280 nan 0.000 0.471 68 K N 2.451 122.928 120.400 0.129 0.000 2.203 68 K HA 0.719 5.040 4.320 0.002 0.000 0.251 68 K C -2.910 173.698 176.600 0.013 0.000 0.944 68 K CA -1.956 54.367 56.287 0.060 0.000 0.829 68 K CB 1.069 33.589 32.500 0.033 0.000 1.125 68 K HN 0.272 nan 8.250 nan 0.000 0.430 69 P HA 0.146 nan 4.420 nan 0.000 0.274 69 P C -0.859 176.443 177.300 0.004 0.000 1.256 69 P CA -0.454 62.666 63.100 0.033 0.000 0.795 69 P CB 0.238 32.000 31.700 0.104 0.000 1.038 70 F N 0.492 120.486 119.950 0.073 0.000 2.595 70 F HA -0.006 4.522 4.527 0.002 0.000 0.359 70 F C 1.600 177.426 175.800 0.045 0.000 1.147 70 F CA 0.236 58.267 58.000 0.052 0.000 1.341 70 F CB -0.073 38.947 39.000 0.034 0.000 1.104 70 F HN 0.188 nan 8.300 nan 0.000 0.603 71 N N 2.165 121.003 118.700 0.229 0.000 2.395 71 N HA -0.081 4.661 4.740 0.002 0.000 0.246 71 N C 1.054 176.644 175.510 0.133 0.000 1.246 71 N CA -0.157 52.980 53.050 0.145 0.000 0.879 71 N CB 0.400 38.955 38.487 0.115 0.000 1.098 71 N HN 0.578 nan 8.380 nan 0.000 0.444 72 L N 2.196 123.475 121.223 0.092 0.000 2.079 72 L HA -0.175 4.167 4.340 0.002 0.000 0.210 72 L C 2.030 178.932 176.870 0.054 0.000 1.081 72 L CA 1.810 56.692 54.840 0.071 0.000 0.752 72 L CB -0.568 41.522 42.059 0.053 0.000 0.896 72 L HN 0.633 nan 8.230 nan 0.000 0.433 73 E N -0.916 119.315 120.200 0.052 0.000 2.051 73 E HA -0.195 4.156 4.350 0.002 0.000 0.192 73 E C 2.009 178.627 176.600 0.029 0.000 0.991 73 E CA 2.157 58.580 56.400 0.038 0.000 0.799 73 E CB -0.455 29.270 29.700 0.042 0.000 0.748 73 E HN 0.528 nan 8.360 nan 0.000 0.449 74 T N -0.390 114.191 114.554 0.045 0.000 2.759 74 T HA -0.184 4.168 4.350 0.002 0.000 0.269 74 T C 2.092 176.755 174.700 -0.061 0.000 1.042 74 T CA 1.342 63.442 62.100 0.001 0.000 1.140 74 T CB -0.678 68.228 68.868 0.064 0.000 0.864 74 T HN 0.283 nan 8.240 nan 0.000 0.455 75 C N 1.081 120.371 119.300 -0.017 0.000 2.446 75 C HA 0.052 4.514 4.460 0.002 0.000 0.277 75 C C 2.902 177.884 174.990 -0.013 0.000 1.275 75 C CA 0.207 59.209 59.018 -0.027 0.000 1.727 75 C CB -0.954 26.808 27.740 0.037 0.000 2.010 75 C HN 0.523 nan 8.230 nan 0.000 0.486 76 R N 0.458 120.959 120.500 0.002 0.000 2.105 76 R HA -0.093 4.248 4.340 0.002 0.000 0.239 76 R C 2.045 178.339 176.300 -0.010 0.000 1.135 76 R CA 1.252 57.353 56.100 0.002 0.000 0.967 76 R CB -0.364 29.940 30.300 0.006 0.000 0.861 76 R HN 0.539 nan 8.270 nan 0.000 0.442 77 L N -0.101 121.110 121.223 -0.019 0.000 2.056 77 L HA -0.174 4.167 4.340 0.002 0.000 0.207 77 L C 2.480 179.332 176.870 -0.030 0.000 1.078 77 L CA 1.292 56.117 54.840 -0.025 0.000 0.749 77 L CB -0.270 41.769 42.059 -0.033 0.000 0.901 77 L HN 0.225 nan 8.230 nan 0.000 0.433 78 M N -1.064 118.504 119.600 -0.052 0.000 2.117 78 M HA -0.202 4.279 4.480 0.002 0.000 0.262 78 M C 2.278 178.561 176.300 -0.028 0.000 1.065 78 M CA 1.460 56.724 55.300 -0.060 0.000 1.114 78 M CB -0.383 32.149 32.600 -0.114 0.000 1.361 78 M HN 0.061 nan 8.290 nan 0.000 0.408 79 V N -0.859 119.048 119.914 -0.011 0.000 2.343 79 V HA -0.256 3.865 4.120 0.002 0.000 0.247 79 V C 2.422 178.518 176.094 0.004 0.000 1.051 79 V CA 2.139 64.443 62.300 0.008 0.000 1.036 79 V CB -0.765 31.068 31.823 0.016 0.000 0.654 79 V HN 0.516 nan 8.190 nan 0.000 0.451 80 S N -0.846 114.853 115.700 -0.002 0.000 2.402 80 S HA -0.217 4.254 4.470 0.002 0.000 0.229 80 S C 2.001 176.603 174.600 0.003 0.000 1.021 80 S CA 1.961 60.160 58.200 -0.001 0.000 0.974 80 S CB -0.349 62.847 63.200 -0.007 0.000 0.800 80 S HN 0.555 nan 8.310 nan 0.000 0.484 81 M N 0.125 119.726 119.600 0.002 0.000 2.229 81 M HA 0.050 4.531 4.480 0.002 0.000 0.264 81 M C 0.949 177.253 176.300 0.006 0.000 1.063 81 M CA 1.492 56.800 55.300 0.012 0.000 1.114 81 M CB 0.000 32.611 32.600 0.018 0.000 1.387 81 M HN 0.346 nan 8.290 nan 0.000 0.420 82 L N -0.878 120.344 121.223 -0.003 0.000 2.766 82 L HA 0.199 4.540 4.340 0.002 0.000 0.242 82 L C -0.001 176.871 176.870 0.003 0.000 1.136 82 L CA -0.520 54.317 54.840 -0.006 0.000 0.933 82 L CB 0.066 42.115 42.059 -0.017 0.000 1.241 82 L HN 0.032 nan 8.230 nan 0.000 0.522 83 D N 1.114 121.519 120.400 0.007 0.000 2.339 83 D HA 0.070 4.711 4.640 0.002 0.000 0.256 83 D C 1.022 177.327 176.300 0.009 0.000 1.214 83 D CA 0.264 54.270 54.000 0.010 0.000 0.877 83 D CB 0.866 41.671 40.800 0.009 0.000 1.111 83 D HN 0.085 nan 8.370 nan 0.000 0.478 84 R N 2.079 122.584 120.500 0.009 0.000 2.290 84 R HA 0.072 4.414 4.340 0.002 0.000 0.197 84 R C 0.242 176.546 176.300 0.007 0.000 0.913 84 R CA 0.337 56.442 56.100 0.008 0.000 1.040 84 R CB 0.574 30.878 30.300 0.006 0.000 0.992 84 R HN 0.419 nan 8.270 nan 0.000 0.500 85 D N -0.192 120.213 120.400 0.008 0.000 2.740 85 D HA 0.051 4.693 4.640 0.002 0.000 0.301 85 D C 0.222 176.526 176.300 0.006 0.000 1.408 85 D CA -0.334 53.670 54.000 0.007 0.000 0.808 85 D CB 0.041 40.846 40.800 0.008 0.000 1.128 85 D HN -0.024 nan 8.370 nan 0.000 0.465 86 M N 0.875 120.479 119.600 0.006 0.000 2.333 86 M HA -0.272 4.209 4.480 0.002 0.000 0.199 86 M C 1.099 177.402 176.300 0.005 0.000 0.376 86 M CA 0.965 56.268 55.300 0.004 0.000 0.440 86 M CB -1.890 30.711 32.600 0.002 0.000 1.506 86 M HN 0.292 nan 8.290 nan 0.000 0.889 87 S N -1.137 114.567 115.700 0.007 0.000 2.414 87 S HA 0.256 4.727 4.470 0.002 0.000 0.227 87 S C 1.778 176.384 174.600 0.009 0.000 1.022 87 S CA 0.983 59.188 58.200 0.009 0.000 0.958 87 S CB 0.395 63.602 63.200 0.012 0.000 0.797 87 S HN 1.317 nan 8.310 nan 0.000 0.493 88 G N 1.220 110.025 108.800 0.009 0.000 2.162 88 G HA2 -0.238 3.723 3.960 0.002 0.000 0.260 88 G HA3 -0.238 3.723 3.960 0.002 0.000 0.260 88 G C 0.222 175.131 174.900 0.015 0.000 0.976 88 G CA 0.718 45.824 45.100 0.009 0.000 0.655 88 G HN 1.310 nan 8.290 nan 0.000 0.533 89 T N -2.850 111.715 114.554 0.018 0.000 2.887 89 T HA 0.777 5.129 4.350 0.002 0.000 0.292 89 T C -0.315 174.404 174.700 0.033 0.000 1.087 89 T CA -0.420 61.695 62.100 0.025 0.000 1.009 89 T CB 2.591 71.472 68.868 0.021 0.000 1.203 89 T HN 0.674 nan 8.240 nan 0.000 0.518 90 M N 1.231 120.858 119.600 0.046 0.000 2.395 90 M HA 0.616 5.097 4.480 0.002 0.000 0.307 90 M C 0.140 176.486 176.300 0.077 0.000 1.091 90 M CA -0.436 54.903 55.300 0.065 0.000 0.919 90 M CB 1.731 34.387 32.600 0.094 0.000 1.662 90 M HN 1.053 nan 8.290 nan 0.000 0.440 91 G N 1.594 110.445 108.800 0.084 0.000 2.557 91 G HA2 0.249 4.210 3.960 0.002 0.000 0.292 91 G HA3 0.249 4.210 3.960 0.002 0.000 0.292 91 G C -0.187 174.817 174.900 0.174 0.000 1.237 91 G CA -0.452 44.715 45.100 0.111 0.000 0.978 91 G HN 0.836 nan 8.290 nan 0.000 0.498 92 F N 0.307 120.289 119.950 0.052 0.000 2.163 92 F HA -0.049 4.480 4.527 0.002 0.000 0.297 92 F C 2.387 178.268 175.800 0.135 0.000 1.094 92 F CA 1.396 59.449 58.000 0.088 0.000 1.290 92 F CB -0.036 38.981 39.000 0.028 0.000 1.017 92 F HN 0.305 nan 8.300 nan 0.000 0.483 93 N N 0.910 119.617 118.700 0.012 0.000 2.104 93 N HA -0.188 4.554 4.740 0.002 0.000 0.190 93 N C 1.642 177.084 175.510 -0.113 0.000 1.024 93 N CA 1.819 54.814 53.050 -0.093 0.000 0.853 93 N CB -0.546 37.949 38.487 0.013 0.000 1.008 93 N HN 0.380 nan 8.380 nan 0.000 0.424 94 E N 0.049 120.230 120.200 -0.032 0.000 2.106 94 E HA -0.079 4.273 4.350 0.002 0.000 0.192 94 E C 1.631 178.212 176.600 -0.033 0.000 0.984 94 E CA 0.447 56.831 56.400 -0.025 0.000 0.806 94 E CB -0.365 29.345 29.700 0.017 0.000 0.750 94 E HN 0.349 nan 8.360 nan 0.000 0.458 95 F N 1.577 121.440 119.950 -0.146 0.000 2.134 95 F HA -0.252 4.277 4.527 0.002 0.000 0.299 95 F C 2.198 177.889 175.800 -0.181 0.000 1.097 95 F CA 1.400 59.321 58.000 -0.132 0.000 1.264 95 F CB -0.084 38.863 39.000 -0.089 0.000 1.001 95 F HN -0.207 nan 8.300 nan 0.000 0.479 96 K N 0.018 120.205 120.400 -0.355 0.000 2.097 96 K HA -0.223 4.098 4.320 0.002 0.000 0.206 96 K C 2.038 178.487 176.600 -0.251 0.000 1.049 96 K CA 1.560 57.609 56.287 -0.396 0.000 0.933 96 K CB -0.687 31.527 32.500 -0.476 0.000 0.717 96 K HN 0.652 nan 8.250 nan 0.000 0.442 97 E N 0.147 120.219 120.200 -0.213 0.000 2.047 97 E HA -0.110 4.242 4.350 0.002 0.000 0.191 97 E C 2.096 178.571 176.600 -0.209 0.000 0.987 97 E CA 1.073 57.370 56.400 -0.171 0.000 0.799 97 E CB -0.103 29.516 29.700 -0.136 0.000 0.752 97 E HN 0.262 nan 8.360 nan 0.000 0.449 98 L N -0.029 121.050 121.223 -0.241 0.000 1.990 98 L HA -0.220 4.122 4.340 0.002 0.000 0.213 98 L C 2.240 178.922 176.870 -0.314 0.000 1.072 98 L CA 1.901 56.569 54.840 -0.286 0.000 0.755 98 L CB -0.492 41.405 42.059 -0.269 0.000 0.889 98 L HN 0.444 nan 8.230 nan 0.000 0.432 99 W N 0.238 121.219 121.300 -0.532 0.000 2.338 99 W HA -0.276 4.385 4.660 0.001 0.000 0.304 99 W C 2.524 178.868 176.519 -0.292 0.000 1.212 99 W CA 2.395 59.474 57.345 -0.443 0.000 1.264 99 W CB -0.156 28.985 29.460 -0.532 0.000 1.142 99 W HN 0.255 nan 8.180 nan 0.000 0.512 100 A N -0.737 122.111 122.820 0.048 0.000 1.898 100 A HA -0.173 4.148 4.320 0.002 0.000 0.216 100 A C 1.951 179.399 177.584 -0.228 0.000 1.181 100 A CA 2.113 54.144 52.037 -0.010 0.000 0.620 100 A CB -1.194 17.793 19.000 -0.022 0.000 0.819 100 A HN 0.142 nan 8.150 nan 0.000 0.442 101 V N 0.134 119.828 119.914 -0.367 0.000 2.343 101 V HA -0.245 3.876 4.120 0.002 0.000 0.247 101 V C 2.557 178.175 176.094 -0.793 0.000 1.051 101 V CA 1.901 63.798 62.300 -0.671 0.000 1.036 101 V CB -0.723 30.631 31.823 -0.782 0.000 0.654 101 V HN 0.556 nan 8.190 nan 0.000 0.451 102 L N 0.065 120.963 121.223 -0.543 0.000 2.056 102 L HA -0.154 4.187 4.340 0.002 0.000 0.207 102 L C 2.472 179.223 176.870 -0.198 0.000 1.078 102 L CA 1.734 56.382 54.840 -0.321 0.000 0.749 102 L CB -0.697 41.161 42.059 -0.334 0.000 0.901 102 L HN 0.381 nan 8.230 nan 0.000 0.433 103 N N 0.485 118.950 118.700 -0.391 0.000 2.223 103 N HA -0.135 4.606 4.740 0.002 0.000 0.185 103 N C 1.755 177.218 175.510 -0.079 0.000 1.016 103 N CA 1.462 54.318 53.050 -0.323 0.000 0.863 103 N CB -0.202 37.992 38.487 -0.487 0.000 0.983 103 N HN 0.264 nan 8.380 nan 0.000 0.429 104 G N -0.788 107.956 108.800 -0.093 0.000 2.404 104 G HA2 -0.189 3.772 3.960 0.002 0.000 0.215 104 G HA3 -0.189 3.772 3.960 0.002 0.000 0.215 104 G C 1.056 176.100 174.900 0.241 0.000 1.174 104 G CA 0.411 45.520 45.100 0.014 0.000 0.780 104 G HN 0.306 nan 8.290 nan 0.000 0.537 105 W N 0.889 122.265 121.300 0.127 0.000 2.402 105 W HA 0.160 4.821 4.660 0.001 0.000 0.286 105 W C 2.559 179.355 176.519 0.462 0.000 1.221 105 W CA 0.244 57.753 57.345 0.274 0.000 1.257 105 W CB -0.582 28.975 29.460 0.162 0.000 1.120 105 W HN 0.177 nan 8.180 nan 0.000 0.551 106 R N 0.668 121.506 120.500 0.564 0.000 2.066 106 R HA -0.190 4.151 4.340 0.002 0.000 0.232 106 R C 2.083 178.581 176.300 0.329 0.000 1.131 106 R CA 1.832 58.226 56.100 0.489 0.000 0.955 106 R CB -0.496 29.940 30.300 0.227 0.000 0.851 106 R HN 0.079 nan 8.270 nan 0.000 0.432 107 Q N -0.581 119.363 119.800 0.240 0.000 2.135 107 Q HA -0.220 4.121 4.340 0.002 0.000 0.204 107 Q C 1.833 177.962 176.000 0.215 0.000 0.981 107 Q CA 2.104 58.011 55.803 0.174 0.000 0.856 107 Q CB -0.243 28.577 28.738 0.137 0.000 0.902 107 Q HN 0.470 nan 8.270 nan 0.000 0.425 108 H N -1.390 117.815 119.070 0.225 0.000 2.428 108 H HA -0.067 4.490 4.556 0.002 0.000 0.296 108 H C 1.392 176.815 175.328 0.158 0.000 1.062 108 H CA 1.473 57.643 56.048 0.203 0.000 1.350 108 H CB -0.211 29.719 29.762 0.281 0.000 1.403 108 H HN 0.381 nan 8.280 nan 0.000 0.533 109 F N 0.257 120.241 119.950 0.056 0.000 2.186 109 F HA -0.081 4.447 4.527 0.002 0.000 0.299 109 F C 1.860 177.555 175.800 -0.175 0.000 1.090 109 F CA 1.385 59.273 58.000 -0.187 0.000 1.307 109 F CB -0.156 38.764 39.000 -0.135 0.000 1.019 109 F HN 0.150 nan 8.300 nan 0.000 0.489 110 I N -0.105 120.467 120.570 0.004 0.000 2.439 110 I HA -0.235 3.936 4.170 0.002 0.000 0.251 110 I C 2.500 178.520 176.117 -0.162 0.000 1.139 110 I CA 1.247 62.495 61.300 -0.086 0.000 1.438 110 I CB -0.686 37.311 38.000 -0.006 0.000 1.085 110 I HN 0.240 nan 8.210 nan 0.000 0.427 111 S N 0.711 116.318 115.700 -0.156 0.000 2.481 111 S HA 0.019 4.491 4.470 0.002 0.000 0.231 111 S C 1.781 176.240 174.600 -0.234 0.000 0.996 111 S CA 0.640 58.741 58.200 -0.164 0.000 0.942 111 S CB -0.371 62.752 63.200 -0.128 0.000 0.768 111 S HN 0.448 nan 8.310 nan 0.000 0.520 112 L N 0.365 121.381 121.223 -0.344 0.000 2.408 112 L HA 0.208 4.550 4.340 0.002 0.000 0.215 112 L C 2.449 179.110 176.870 -0.349 0.000 1.081 112 L CA 0.716 55.348 54.840 -0.348 0.000 0.840 112 L CB -0.304 41.506 42.059 -0.415 0.000 1.002 112 L HN 0.215 nan 8.230 nan 0.000 0.468 113 D N 0.646 120.779 120.400 -0.445 0.000 2.084 113 D HA -0.178 4.464 4.640 0.002 0.000 0.196 113 D C 1.165 177.339 176.300 -0.209 0.000 0.985 113 D CA 1.939 55.704 54.000 -0.391 0.000 0.826 113 D CB 0.008 40.545 40.800 -0.438 0.000 0.978 113 D HN 0.301 nan 8.370 nan 0.000 0.456 114 T N -1.910 112.545 114.554 -0.165 0.000 3.799 114 T HA -0.294 4.057 4.350 0.002 0.000 0.358 114 T C 0.348 175.002 174.700 -0.075 0.000 0.759 114 T CA 1.289 63.328 62.100 -0.103 0.000 1.869 114 T CB -1.815 66.999 68.868 -0.090 0.000 1.837 114 T HN 0.341 nan 8.240 nan 0.000 0.762 115 D N 0.436 120.792 120.400 -0.074 0.000 2.520 115 D HA 0.078 4.719 4.640 0.002 0.000 0.386 115 D C 0.996 177.275 176.300 -0.036 0.000 1.267 115 D CA 0.526 54.498 54.000 -0.047 0.000 0.958 115 D CB 0.212 40.986 40.800 -0.043 0.000 1.462 115 D HN 0.669 nan 8.370 nan 0.000 0.438 116 R N -0.162 120.313 120.500 -0.042 0.000 3.973 116 R HA -0.280 4.062 4.340 0.002 0.000 0.322 116 R C 0.807 177.105 176.300 -0.004 0.000 1.238 116 R CA 1.955 58.042 56.100 -0.020 0.000 0.937 116 R CB -3.315 26.975 30.300 -0.016 0.000 1.340 116 R HN 0.183 nan 8.270 nan 0.000 0.552 117 S N -1.158 114.540 115.700 -0.003 0.000 2.489 117 S HA 0.190 4.661 4.470 0.002 0.000 0.228 117 S C 1.789 176.426 174.600 0.062 0.000 0.995 117 S CA 0.495 58.704 58.200 0.015 0.000 0.934 117 S CB 0.031 63.239 63.200 0.012 0.000 0.771 117 S HN 1.611 nan 8.310 nan 0.000 0.522 118 G N 0.591 109.461 108.800 0.116 0.000 2.143 118 G HA2 -0.201 3.761 3.960 0.002 0.000 0.248 118 G HA3 -0.201 3.761 3.960 0.002 0.000 0.248 118 G C 0.058 175.181 174.900 0.372 0.000 0.991 118 G CA 0.348 45.609 45.100 0.268 0.000 0.689 118 G HN 0.840 nan 8.290 nan 0.000 0.522 119 T N -1.075 113.622 114.554 0.239 0.000 2.893 119 T HA 0.702 5.053 4.350 0.002 0.000 0.293 119 T C -0.608 174.136 174.700 0.073 0.000 1.027 119 T CA -0.604 61.624 62.100 0.213 0.000 0.988 119 T CB 3.133 72.076 68.868 0.125 0.000 1.043 119 T HN 0.678 nan 8.240 nan 0.000 0.461 120 V N 2.683 122.653 119.914 0.093 0.000 2.841 120 V HA 0.438 4.559 4.120 0.002 0.000 0.310 120 V C -0.997 175.117 176.094 0.033 0.000 1.090 120 V CA -1.039 61.239 62.300 -0.037 0.000 0.930 120 V CB 2.304 34.017 31.823 -0.184 0.000 1.014 120 V HN 1.086 nan 8.190 nan 0.000 0.425 121 D N 4.297 124.697 120.400 -0.001 0.000 2.264 121 D HA 0.263 4.904 4.640 0.002 0.000 0.249 121 D C -2.115 174.205 176.300 0.034 0.000 1.070 121 D CA -1.740 52.273 54.000 0.022 0.000 0.912 121 D CB 1.718 42.521 40.800 0.006 0.000 1.193 121 D HN 0.144 nan 8.370 nan 0.000 0.427 122 P HA -0.273 nan 4.420 nan 0.000 0.218 122 P C 1.688 179.010 177.300 0.036 0.000 1.152 122 P CA 3.159 66.287 63.100 0.047 0.000 0.857 122 P CB -0.084 31.639 31.700 0.039 0.000 0.787 123 Q N 0.088 119.903 119.800 0.024 0.000 2.096 123 Q HA -0.227 4.115 4.340 0.002 0.000 0.204 123 Q C 2.134 178.148 176.000 0.023 0.000 0.982 123 Q CA 2.166 57.980 55.803 0.018 0.000 0.850 123 Q CB -1.871 26.872 28.738 0.009 0.000 0.901 123 Q HN 0.279 nan 8.270 nan 0.000 0.422 124 E N -0.286 119.922 120.200 0.013 0.000 2.418 124 E HA 0.051 4.402 4.350 0.002 0.000 0.197 124 E C 1.921 178.560 176.600 0.066 0.000 1.026 124 E CA 0.731 57.136 56.400 0.007 0.000 0.862 124 E CB -0.166 29.497 29.700 -0.061 0.000 0.799 124 E HN 0.661 nan 8.360 nan 0.000 0.518 125 L N 0.504 121.779 121.223 0.088 0.000 2.127 125 L HA 0.075 4.416 4.340 0.002 0.000 0.203 125 L C 2.420 179.339 176.870 0.081 0.000 1.080 125 L CA 1.933 56.853 54.840 0.134 0.000 0.768 125 L CB -0.474 41.650 42.059 0.109 0.000 0.924 125 L HN 0.138 nan 8.230 nan 0.000 0.444 126 Q N -0.363 119.466 119.800 0.049 0.000 2.135 126 Q HA -0.256 4.086 4.340 0.002 0.000 0.204 126 Q C 2.062 178.097 176.000 0.058 0.000 0.981 126 Q CA 1.926 57.749 55.803 0.033 0.000 0.856 126 Q CB 0.025 28.777 28.738 0.024 0.000 0.902 126 Q HN 0.535 nan 8.270 nan 0.000 0.425 127 K N -0.394 120.053 120.400 0.078 0.000 2.097 127 K HA -0.079 4.243 4.320 0.002 0.000 0.205 127 K C 2.002 178.700 176.600 0.165 0.000 1.050 127 K CA 1.038 57.387 56.287 0.103 0.000 0.938 127 K CB -0.077 32.477 32.500 0.091 0.000 0.718 127 K HN 0.196 nan 8.250 nan 0.000 0.442 128 A N 1.233 124.184 122.820 0.219 0.000 1.929 128 A HA -0.060 4.261 4.320 0.002 0.000 0.216 128 A C 2.076 179.728 177.584 0.113 0.000 1.176 128 A CA 1.029 53.250 52.037 0.307 0.000 0.628 128 A CB -0.470 18.819 19.000 0.481 0.000 0.816 128 A HN 0.124 nan 8.150 nan 0.000 0.444 129 L N -0.676 120.594 121.223 0.077 0.000 2.109 129 L HA -0.118 4.223 4.340 0.002 0.000 0.207 129 L C 2.700 179.686 176.870 0.193 0.000 1.086 129 L CA 1.593 56.492 54.840 0.098 0.000 0.760 129 L CB -0.890 41.142 42.059 -0.045 0.000 0.910 129 L HN 0.320 nan 8.230 nan 0.000 0.437 130 T N -1.163 113.461 114.554 0.116 0.000 2.746 130 T HA -0.169 4.182 4.350 0.002 0.000 0.267 130 T C 1.883 176.614 174.700 0.051 0.000 1.039 130 T CA 1.909 64.062 62.100 0.089 0.000 1.142 130 T CB -0.382 68.526 68.868 0.066 0.000 0.866 130 T HN 0.362 nan 8.240 nan 0.000 0.444 131 T N 2.285 116.862 114.554 0.037 0.000 2.788 131 T HA 0.037 4.388 4.350 0.002 0.000 0.268 131 T C 1.970 176.647 174.700 -0.039 0.000 1.044 131 T CA 1.000 63.093 62.100 -0.012 0.000 1.139 131 T CB -0.356 68.471 68.868 -0.069 0.000 0.867 131 T HN 0.345 nan 8.240 nan 0.000 0.454 132 M N 0.493 120.080 119.600 -0.022 0.000 2.476 132 M HA 0.167 4.649 4.480 0.002 0.000 0.262 132 M C 1.414 177.623 176.300 -0.151 0.000 1.079 132 M CA 0.868 56.154 55.300 -0.022 0.000 1.104 132 M CB 0.088 32.728 32.600 0.067 0.000 1.409 132 M HN 0.463 nan 8.290 nan 0.000 0.467 133 G N 0.917 109.628 108.800 -0.148 0.000 2.455 133 G HA2 -0.161 3.800 3.960 0.002 0.000 0.169 133 G HA3 -0.161 3.800 3.960 0.002 0.000 0.169 133 G C -0.780 173.895 174.900 -0.376 0.000 1.074 133 G CA -0.875 44.092 45.100 -0.222 0.000 0.796 133 G HN 0.255 nan 8.290 nan 0.000 0.489 134 F N 0.577 120.506 119.950 -0.035 0.000 2.449 134 F HA 0.527 5.055 4.527 0.002 0.000 0.342 134 F C 1.514 177.293 175.800 -0.035 0.000 1.127 134 F CA -1.303 56.671 58.000 -0.044 0.000 0.975 134 F CB 1.429 40.386 39.000 -0.071 0.000 1.146 134 F HN 0.211 nan 8.300 nan 0.000 0.444 135 R N 2.536 123.128 120.500 0.152 0.000 2.555 135 R HA 0.255 4.596 4.340 0.002 0.000 0.272 135 R C -0.608 175.730 176.300 0.063 0.000 1.089 135 R CA -0.319 55.827 56.100 0.077 0.000 1.126 135 R CB -0.426 29.899 30.300 0.042 0.000 1.250 135 R HN 0.393 nan 8.270 nan 0.000 0.551 136 L N 2.630 123.900 121.223 0.077 0.000 2.490 136 L HA -0.030 4.312 4.340 0.002 0.000 0.274 136 L C 0.722 177.595 176.870 0.005 0.000 1.201 136 L CA 0.649 55.499 54.840 0.017 0.000 0.869 136 L CB 0.992 43.032 42.059 -0.032 0.000 1.123 136 L HN 0.331 nan 8.230 nan 0.000 0.484 137 S N 3.419 119.115 115.700 -0.007 0.000 2.585 137 S HA 0.307 4.778 4.470 0.002 0.000 0.273 137 S C -1.775 172.820 174.600 -0.007 0.000 1.339 137 S CA -1.034 57.164 58.200 -0.004 0.000 1.028 137 S CB 0.669 63.865 63.200 -0.006 0.000 0.906 137 S HN 0.511 nan 8.310 nan 0.000 0.528 138 P HA -0.127 nan 4.420 nan 0.000 0.217 138 P C 1.236 178.532 177.300 -0.005 0.000 1.148 138 P CA 1.244 64.343 63.100 -0.002 0.000 0.828 138 P CB -0.017 31.685 31.700 0.002 0.000 0.783 139 Q N -0.504 119.293 119.800 -0.006 0.000 2.084 139 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 139 Q C 2.307 178.299 176.000 -0.012 0.000 0.978 139 Q CA 1.988 57.787 55.803 -0.007 0.000 0.844 139 Q CB -1.279 27.456 28.738 -0.006 0.000 0.898 139 Q HN 0.189 nan 8.270 nan 0.000 0.426 140 A N 0.028 122.836 122.820 -0.020 0.000 1.898 140 A HA -0.126 4.195 4.320 0.002 0.000 0.216 140 A C 2.323 179.886 177.584 -0.035 0.000 1.181 140 A CA 1.398 53.415 52.037 -0.032 0.000 0.620 140 A CB -0.771 18.200 19.000 -0.048 0.000 0.819 140 A HN 0.222 nan 8.150 nan 0.000 0.442 141 V N 1.205 121.099 119.914 -0.033 0.000 2.343 141 V HA -0.299 3.822 4.120 0.002 0.000 0.247 141 V C 2.446 178.535 176.094 -0.008 0.000 1.051 141 V CA 2.157 64.438 62.300 -0.031 0.000 1.036 141 V CB -1.078 30.732 31.823 -0.022 0.000 0.654 141 V HN 0.766 nan 8.190 nan 0.000 0.451 142 N N 0.093 118.791 118.700 -0.003 0.000 2.104 142 N HA -0.184 4.558 4.740 0.002 0.000 0.190 142 N C 1.932 177.446 175.510 0.008 0.000 1.024 142 N CA 1.822 54.874 53.050 0.004 0.000 0.853 142 N CB 0.024 38.512 38.487 0.001 0.000 1.008 142 N HN 0.470 nan 8.380 nan 0.000 0.424 143 S N 0.840 116.542 115.700 0.002 0.000 2.383 143 S HA -0.020 4.451 4.470 0.002 0.000 0.227 143 S C 2.036 176.650 174.600 0.023 0.000 1.026 143 S CA 0.619 58.820 58.200 0.003 0.000 0.981 143 S CB -0.106 63.091 63.200 -0.005 0.000 0.818 143 S HN 0.320 nan 8.310 nan 0.000 0.472 144 I N 1.732 122.328 120.570 0.043 0.000 2.226 144 I HA -0.215 3.956 4.170 0.002 0.000 0.245 144 I C 2.709 178.928 176.117 0.170 0.000 1.100 144 I CA 1.085 62.462 61.300 0.129 0.000 1.374 144 I CB -0.505 37.516 38.000 0.035 0.000 1.057 144 I HN 0.262 nan 8.210 nan 0.000 0.413 145 A N 0.842 123.713 122.820 0.084 0.000 1.908 145 A HA -0.243 4.079 4.320 0.002 0.000 0.218 145 A C 2.299 179.921 177.584 0.063 0.000 1.181 145 A CA 1.749 53.834 52.037 0.079 0.000 0.627 145 A CB -0.484 18.543 19.000 0.045 0.000 0.818 145 A HN 0.336 nan 8.150 nan 0.000 0.445 146 K N -1.176 119.242 120.400 0.029 0.000 2.211 146 K HA -0.034 4.287 4.320 0.002 0.000 0.203 146 K C 2.199 178.774 176.600 -0.042 0.000 1.050 146 K CA 0.769 57.055 56.287 -0.002 0.000 0.945 146 K CB -0.065 32.427 32.500 -0.012 0.000 0.732 146 K HN 0.213 nan 8.250 nan 0.000 0.451 147 R N -0.511 119.944 120.500 -0.075 0.000 2.127 147 R HA 0.008 4.349 4.340 0.002 0.000 0.217 147 R C 1.017 177.077 176.300 -0.400 0.000 1.074 147 R CA 1.198 57.131 56.100 -0.278 0.000 0.991 147 R CB 0.200 30.244 30.300 -0.426 0.000 0.895 147 R HN 0.304 nan 8.270 nan 0.000 0.450 148 Y N -0.618 119.676 120.300 -0.011 0.000 2.500 148 Y HA 0.154 4.705 4.550 0.002 0.000 0.246 148 Y C 0.448 176.360 175.900 0.020 0.000 1.146 148 Y CA -0.413 57.686 58.100 -0.001 0.000 1.230 148 Y CB 0.850 39.303 38.460 -0.012 0.000 1.214 148 Y HN -0.139 nan 8.280 nan 0.000 0.526 149 S N 0.386 116.159 115.700 0.123 0.000 2.478 149 S HA 0.606 5.078 4.470 0.002 0.000 0.312 149 S C -0.279 174.354 174.600 0.054 0.000 1.094 149 S CA -0.472 57.785 58.200 0.095 0.000 1.081 149 S CB 1.630 64.881 63.200 0.085 0.000 1.007 149 S HN 0.173 nan 8.310 nan 0.000 0.475 150 T N 0.671 115.258 114.554 0.055 0.000 2.848 150 T HA 0.548 4.899 4.350 0.002 0.000 0.285 150 T C 0.168 174.892 174.700 0.039 0.000 0.995 150 T CA -0.648 61.474 62.100 0.037 0.000 0.970 150 T CB 0.733 69.621 68.868 0.033 0.000 0.976 150 T HN 0.665 nan 8.240 nan 0.000 0.441 151 N N 1.482 120.199 118.700 0.029 0.000 2.900 151 N HA -0.204 4.537 4.740 0.002 0.000 0.240 151 N C 0.977 176.506 175.510 0.031 0.000 0.953 151 N CA 2.363 55.430 53.050 0.028 0.000 0.950 151 N CB -1.551 36.955 38.487 0.031 0.000 1.102 151 N HN 1.616 nan 8.380 nan 0.000 0.593 152 G N -1.034 107.788 108.800 0.036 0.000 2.902 152 G HA2 -0.092 3.870 3.960 0.002 0.000 0.215 152 G HA3 -0.092 3.870 3.960 0.002 0.000 0.215 152 G C -0.294 174.633 174.900 0.045 0.000 0.976 152 G CA 0.289 45.410 45.100 0.035 0.000 0.794 152 G HN 0.642 nan 8.290 nan 0.000 0.557 153 K N 0.011 120.446 120.400 0.058 0.000 2.495 153 K HA 0.791 5.112 4.320 0.002 0.000 0.268 153 K C -0.579 176.083 176.600 0.103 0.000 1.008 153 K CA -1.196 55.135 56.287 0.073 0.000 0.882 153 K CB 2.376 34.915 32.500 0.065 0.000 1.443 153 K HN 0.595 nan 8.250 nan 0.000 0.447 154 I N -1.101 119.548 120.570 0.133 0.000 2.412 154 I HA 0.379 4.550 4.170 0.002 0.000 0.296 154 I C 0.071 176.320 176.117 0.220 0.000 0.987 154 I CA -0.477 60.928 61.300 0.175 0.000 1.180 154 I CB 1.978 40.094 38.000 0.194 0.000 1.340 154 I HN 0.778 nan 8.210 nan 0.000 0.455 155 T N 1.794 116.465 114.554 0.194 0.000 2.828 155 T HA 0.205 4.556 4.350 0.002 0.000 0.290 155 T C 0.666 175.471 174.700 0.175 0.000 1.019 155 T CA -0.262 61.958 62.100 0.198 0.000 1.031 155 T CB 0.956 69.905 68.868 0.135 0.000 1.001 155 T HN 0.679 nan 8.240 nan 0.000 0.531 156 F N 0.754 120.632 119.950 -0.120 0.000 2.171 156 F HA -0.084 4.444 4.527 0.002 0.000 0.300 156 F C 2.183 177.900 175.800 -0.139 0.000 1.090 156 F CA 1.955 59.638 58.000 -0.529 0.000 1.293 156 F CB -0.453 38.072 39.000 -0.792 0.000 1.013 156 F HN 0.836 nan 8.300 nan 0.000 0.486 157 D N 0.152 120.487 120.400 -0.108 0.000 2.104 157 D HA -0.216 4.426 4.640 0.002 0.000 0.194 157 D C 1.539 177.821 176.300 -0.030 0.000 0.994 157 D CA 1.823 55.801 54.000 -0.036 0.000 0.830 157 D CB -0.225 40.607 40.800 0.054 0.000 0.959 157 D HN 0.298 nan 8.370 nan 0.000 0.452 158 D N -0.656 119.756 120.400 0.020 0.000 2.178 158 D HA -0.160 4.481 4.640 0.002 0.000 0.202 158 D C 1.841 178.025 176.300 -0.194 0.000 0.974 158 D CA 0.508 54.521 54.000 0.020 0.000 0.841 158 D CB -0.589 40.333 40.800 0.204 0.000 0.953 158 D HN 0.415 nan 8.370 nan 0.000 0.478 159 Y N 1.391 121.540 120.300 -0.253 0.000 2.145 159 Y HA -0.210 4.342 4.550 0.002 0.000 0.286 159 Y C 2.057 177.703 175.900 -0.424 0.000 1.145 159 Y CA 1.321 59.245 58.100 -0.294 0.000 1.148 159 Y CB -0.141 38.219 38.460 -0.167 0.000 0.981 159 Y HN -0.153 nan 8.280 nan 0.000 0.507 160 I N 0.632 120.937 120.570 -0.442 0.000 2.202 160 I HA -0.245 3.927 4.170 0.002 0.000 0.242 160 I C 2.726 178.608 176.117 -0.392 0.000 1.091 160 I CA 1.504 62.536 61.300 -0.447 0.000 1.368 160 I CB -2.019 35.792 38.000 -0.314 0.000 1.058 160 I HN 0.377 nan 8.210 nan 0.000 0.410 161 A N 0.013 122.660 122.820 -0.289 0.000 1.940 161 A HA -0.305 4.016 4.320 0.002 0.000 0.219 161 A C 2.667 180.027 177.584 -0.373 0.000 1.176 161 A CA 2.038 53.937 52.037 -0.230 0.000 0.631 161 A CB -1.338 17.618 19.000 -0.073 0.000 0.814 161 A HN 0.589 nan 8.150 nan 0.000 0.446 162 C N -1.249 117.666 119.300 -0.641 0.000 2.453 162 C HA -0.127 4.334 4.460 0.002 0.000 0.277 162 C C 2.885 177.499 174.990 -0.626 0.000 1.262 162 C CA 1.141 59.698 59.018 -0.768 0.000 1.718 162 C CB -1.721 25.443 27.740 -0.961 0.000 2.031 162 C HN 0.687 nan 8.230 nan 0.000 0.480 163 C N 0.423 119.264 119.300 -0.765 0.000 2.413 163 C HA -0.081 4.381 4.460 0.002 0.000 0.276 163 C C 2.708 177.388 174.990 -0.516 0.000 1.236 163 C CA 1.595 60.069 59.018 -0.906 0.000 1.735 163 C CB -1.325 25.414 27.740 -1.669 0.000 2.031 163 C HN 0.590 nan 8.230 nan 0.000 0.474 164 V N 0.937 120.672 119.914 -0.298 0.000 2.295 164 V HA -0.246 3.875 4.120 0.002 0.000 0.246 164 V C 2.502 178.567 176.094 -0.049 0.000 1.049 164 V CA 2.155 64.445 62.300 -0.018 0.000 1.024 164 V CB -0.693 31.124 31.823 -0.011 0.000 0.648 164 V HN 0.562 nan 8.190 nan 0.000 0.447 165 K N -0.324 120.002 120.400 -0.124 0.000 2.057 165 K HA -0.119 4.202 4.320 0.002 0.000 0.207 165 K C 2.171 178.720 176.600 -0.086 0.000 1.049 165 K CA 1.329 57.564 56.287 -0.087 0.000 0.931 165 K CB -0.167 32.284 32.500 -0.082 0.000 0.714 165 K HN 0.368 nan 8.250 nan 0.000 0.440 166 L N 0.343 121.459 121.223 -0.178 0.000 2.017 166 L HA -0.187 4.154 4.340 0.002 0.000 0.208 166 L C 2.795 179.708 176.870 0.071 0.000 1.073 166 L CA 1.330 56.053 54.840 -0.195 0.000 0.745 166 L CB -0.400 41.285 42.059 -0.623 0.000 0.894 166 L HN 0.260 nan 8.230 nan 0.000 0.432 167 R N 0.163 120.762 120.500 0.166 0.000 2.073 167 R HA -0.186 4.155 4.340 0.002 0.000 0.234 167 R C 2.277 178.669 176.300 0.152 0.000 1.134 167 R CA 1.603 57.856 56.100 0.256 0.000 0.952 167 R CB -0.239 30.231 30.300 0.283 0.000 0.850 167 R HN 0.339 nan 8.270 nan 0.000 0.433 168 A N 0.663 123.541 122.820 0.097 0.000 1.930 168 A HA -0.062 4.259 4.320 0.002 0.000 0.217 168 A C 2.154 179.786 177.584 0.079 0.000 1.175 168 A CA 0.975 53.054 52.037 0.071 0.000 0.627 168 A CB -0.354 18.668 19.000 0.038 0.000 0.815 168 A HN 0.348 nan 8.150 nan 0.000 0.443 169 L N -0.880 120.386 121.223 0.072 0.000 2.109 169 L HA -0.106 4.235 4.340 0.002 0.000 0.207 169 L C 2.710 179.678 176.870 0.163 0.000 1.086 169 L CA 1.554 56.449 54.840 0.091 0.000 0.760 169 L CB -0.708 41.374 42.059 0.038 0.000 0.910 169 L HN 0.322 nan 8.230 nan 0.000 0.437 170 T N -1.150 113.502 114.554 0.164 0.000 2.746 170 T HA -0.235 4.116 4.350 0.002 0.000 0.267 170 T C 1.454 176.285 174.700 0.218 0.000 1.039 170 T CA 1.774 63.997 62.100 0.206 0.000 1.142 170 T CB -0.250 68.763 68.868 0.242 0.000 0.866 170 T HN 0.343 nan 8.240 nan 0.000 0.444 171 D N 0.726 121.223 120.400 0.162 0.000 2.117 171 D HA -0.071 4.570 4.640 0.002 0.000 0.197 171 D C 2.273 178.653 176.300 0.134 0.000 0.987 171 D CA 1.150 55.224 54.000 0.124 0.000 0.829 171 D CB -0.154 40.698 40.800 0.087 0.000 0.961 171 D HN 0.192 nan 8.370 nan 0.000 0.460 172 S N -0.885 114.908 115.700 0.156 0.000 2.368 172 S HA -0.118 4.354 4.470 0.002 0.000 0.225 172 S C 1.629 176.361 174.600 0.221 0.000 1.030 172 S CA 0.706 59.006 58.200 0.167 0.000 0.999 172 S CB -0.506 62.798 63.200 0.174 0.000 0.844 172 S HN 0.391 nan 8.310 nan 0.000 0.459 173 F N 2.622 122.663 119.950 0.151 0.000 2.084 173 F HA -0.080 4.448 4.527 0.002 0.000 0.296 173 F C 2.456 178.299 175.800 0.071 0.000 1.111 173 F CA 1.578 59.675 58.000 0.162 0.000 1.224 173 F CB -0.270 38.837 39.000 0.177 0.000 0.991 173 F HN -0.013 nan 8.300 nan 0.000 0.471 174 R N 0.909 121.569 120.500 0.266 0.000 2.103 174 R HA -0.143 4.198 4.340 0.002 0.000 0.242 174 R C 2.210 178.506 176.300 -0.007 0.000 1.142 174 R CA 1.768 57.950 56.100 0.137 0.000 0.960 174 R CB -0.575 29.814 30.300 0.148 0.000 0.858 174 R HN 0.268 nan 8.270 nan 0.000 0.439 175 R N -0.631 119.865 120.500 -0.006 0.000 2.235 175 R HA 0.049 4.390 4.340 0.002 0.000 0.213 175 R C 1.914 178.153 176.300 -0.101 0.000 1.059 175 R CA 1.166 57.244 56.100 -0.037 0.000 0.997 175 R CB -0.005 30.290 30.300 -0.007 0.000 0.884 175 R HN 0.187 nan 8.270 nan 0.000 0.462 176 R N -0.113 120.275 120.500 -0.187 0.000 2.290 176 R HA 0.010 4.351 4.340 0.002 0.000 0.197 176 R C -0.033 176.063 176.300 -0.339 0.000 0.913 176 R CA 0.085 56.010 56.100 -0.292 0.000 1.040 176 R CB 0.274 30.305 30.300 -0.449 0.000 0.992 176 R HN -0.028 nan 8.270 nan 0.000 0.500 177 D N 1.690 121.893 120.400 -0.327 0.000 2.483 177 D HA 0.020 4.662 4.640 0.002 0.000 0.220 177 D C -0.717 175.501 176.300 -0.137 0.000 1.173 177 D CA 0.054 53.886 54.000 -0.280 0.000 0.964 177 D CB 0.489 41.137 40.800 -0.253 0.000 1.046 177 D HN -0.068 nan 8.370 nan 0.000 0.517 178 T N 2.296 116.774 114.554 -0.126 0.000 2.870 178 T HA 0.432 4.783 4.350 0.002 0.000 0.300 178 T C 1.122 175.792 174.700 -0.050 0.000 0.989 178 T CA 0.100 62.154 62.100 -0.078 0.000 1.139 178 T CB 1.252 70.074 68.868 -0.076 0.000 0.920 178 T HN 0.544 nan 8.240 nan 0.000 0.537 179 A N 3.423 126.223 122.820 -0.032 0.000 2.899 179 A HA -0.266 4.055 4.320 0.002 0.000 0.257 179 A C 0.913 178.495 177.584 -0.005 0.000 1.335 179 A CA 1.212 53.239 52.037 -0.017 0.000 0.924 179 A CB -2.571 16.419 19.000 -0.016 0.000 1.105 179 A HN 0.996 nan 8.150 nan 0.000 0.765 180 Q N -2.855 116.944 119.800 -0.002 0.000 2.463 180 Q HA -0.280 4.061 4.340 0.002 0.000 0.299 180 Q C 0.875 176.898 176.000 0.039 0.000 1.353 180 Q CA 0.995 56.812 55.803 0.024 0.000 0.828 180 Q CB -0.762 27.990 28.738 0.025 0.000 1.157 180 Q HN 0.862 nan 8.270 nan 0.000 0.436 181 Q N -1.284 118.536 119.800 0.033 0.000 2.389 181 Q HA 0.040 4.382 4.340 0.002 0.000 0.204 181 Q C 1.515 177.570 176.000 0.093 0.000 0.944 181 Q CA 1.243 57.073 55.803 0.045 0.000 0.908 181 Q CB 0.528 29.279 28.738 0.022 0.000 1.002 181 Q HN 0.729 nan 8.270 nan 0.000 0.493 182 G N 0.452 109.347 108.800 0.158 0.000 2.143 182 G HA2 -0.237 3.724 3.960 0.002 0.000 0.248 182 G HA3 -0.237 3.724 3.960 0.002 0.000 0.248 182 G C -0.023 175.100 174.900 0.371 0.000 0.991 182 G CA 0.413 45.680 45.100 0.278 0.000 0.689 182 G HN 0.206 nan 8.290 nan 0.000 0.522 183 V N -0.610 119.464 119.914 0.266 0.000 2.808 183 V HA 0.733 4.855 4.120 0.002 0.000 0.308 183 V C -0.255 175.841 176.094 0.003 0.000 1.099 183 V CA -0.860 61.581 62.300 0.234 0.000 0.920 183 V CB 2.359 34.255 31.823 0.123 0.000 1.014 183 V HN 0.390 nan 8.190 nan 0.000 0.425 184 V N 3.214 123.112 119.914 -0.027 0.000 2.638 184 V HA 0.488 4.610 4.120 0.002 0.000 0.306 184 V C -0.547 175.483 176.094 -0.106 0.000 1.052 184 V CA -0.860 61.273 62.300 -0.278 0.000 0.885 184 V CB 2.377 33.761 31.823 -0.731 0.000 0.999 184 V HN 0.857 nan 8.190 nan 0.000 0.424 185 N N 3.755 122.365 118.700 -0.150 0.000 2.406 185 N HA 0.380 5.121 4.740 0.002 0.000 0.251 185 N C -0.992 174.459 175.510 -0.098 0.000 1.069 185 N CA 0.131 53.147 53.050 -0.057 0.000 0.947 185 N CB 0.765 39.227 38.487 -0.043 0.000 1.111 185 N HN 0.539 nan 8.380 nan 0.000 0.497 186 F N 3.182 123.143 119.950 0.019 0.000 2.361 186 F HA 0.343 4.871 4.527 0.002 0.000 0.364 186 F C -1.404 174.429 175.800 0.055 0.000 1.120 186 F CA -1.752 56.281 58.000 0.054 0.000 1.102 186 F CB 1.123 40.181 39.000 0.097 0.000 1.183 186 F HN 0.284 nan 8.300 nan 0.000 0.476 187 P HA 0.011 nan 4.420 nan 0.000 0.272 187 P C 0.343 177.829 177.300 0.310 0.000 1.223 187 P CA -0.159 63.078 63.100 0.229 0.000 0.784 187 P CB 0.664 32.458 31.700 0.157 0.000 0.923 188 Y N 1.535 121.923 120.300 0.146 0.000 2.097 188 Y HA -0.315 4.237 4.550 0.002 0.000 0.282 188 Y C 2.140 178.163 175.900 0.205 0.000 1.152 188 Y CA 2.276 60.471 58.100 0.160 0.000 1.136 188 Y CB -0.377 38.136 38.460 0.088 0.000 0.975 188 Y HN 0.431 nan 8.280 nan 0.000 0.498 189 D N -0.429 119.996 120.400 0.041 0.000 2.149 189 D HA -0.224 4.417 4.640 0.002 0.000 0.198 189 D C 1.750 178.029 176.300 -0.034 0.000 0.990 189 D CA 1.728 55.691 54.000 -0.063 0.000 0.839 189 D CB -0.301 40.535 40.800 0.059 0.000 0.948 189 D HN 0.505 nan 8.370 nan 0.000 0.460 190 D N -1.366 119.089 120.400 0.091 0.000 2.149 190 D HA -0.150 4.491 4.640 0.002 0.000 0.201 190 D C 1.753 178.174 176.300 0.202 0.000 0.972 190 D CA 0.564 54.654 54.000 0.151 0.000 0.835 190 D CB -0.316 40.607 40.800 0.206 0.000 0.966 190 D HN 0.320 nan 8.370 nan 0.000 0.476 191 F N 0.632 120.615 119.950 0.055 0.000 2.075 191 F HA -0.137 4.391 4.527 0.002 0.000 0.297 191 F C 1.985 177.636 175.800 -0.249 0.000 1.113 191 F CA 1.180 59.051 58.000 -0.215 0.000 1.218 191 F CB -0.084 38.745 39.000 -0.285 0.000 0.984 191 F HN -0.077 nan 8.300 nan 0.000 0.472 192 I N 0.853 121.215 120.570 -0.348 0.000 2.113 192 I HA -0.323 3.848 4.170 0.002 0.000 0.238 192 I C 2.491 178.424 176.117 -0.306 0.000 1.070 192 I CA 1.794 62.839 61.300 -0.426 0.000 1.332 192 I CB -1.638 36.091 38.000 -0.452 0.000 1.044 192 I HN 0.370 nan 8.210 nan 0.000 0.402 193 Q N -0.019 119.664 119.800 -0.195 0.000 2.112 193 Q HA -0.277 4.064 4.340 0.002 0.000 0.206 193 Q C 2.657 178.589 176.000 -0.114 0.000 0.987 193 Q CA 2.590 58.323 55.803 -0.117 0.000 0.858 193 Q CB -0.227 28.476 28.738 -0.059 0.000 0.905 193 Q HN 0.616 nan 8.270 nan 0.000 0.420 194 C N -0.487 118.744 119.300 -0.115 0.000 2.442 194 C HA -0.112 4.350 4.460 0.002 0.000 0.279 194 C C 2.666 177.554 174.990 -0.170 0.000 1.237 194 C CA 1.327 60.293 59.018 -0.087 0.000 1.722 194 C CB -1.097 26.653 27.740 0.016 0.000 2.056 194 C HN 0.643 nan 8.230 nan 0.000 0.469 195 V N -0.245 119.459 119.914 -0.349 0.000 2.591 195 V HA -0.052 4.070 4.120 0.002 0.000 0.249 195 V C 2.260 178.212 176.094 -0.237 0.000 1.053 195 V CA 1.772 63.862 62.300 -0.350 0.000 1.068 195 V CB -0.903 30.557 31.823 -0.605 0.000 0.689 195 V HN 0.479 nan 8.190 nan 0.000 0.462 196 M N 2.383 121.846 119.600 -0.227 0.000 2.229 196 M HA -0.077 4.405 4.480 0.002 0.000 0.264 196 M C 2.523 178.766 176.300 -0.095 0.000 1.063 196 M CA 2.181 57.395 55.300 -0.143 0.000 1.114 196 M CB -1.313 31.210 32.600 -0.128 0.000 1.387 196 M HN 0.795 nan 8.290 nan 0.000 0.420 197 S N -0.703 114.944 115.700 -0.089 0.000 2.406 197 S HA 0.038 4.509 4.470 0.002 0.000 0.228 197 S C 1.143 175.716 174.600 -0.044 0.000 1.020 197 S CA 0.053 58.220 58.200 -0.055 0.000 0.965 197 S CB -0.646 62.528 63.200 -0.043 0.000 0.798 197 S HN 0.191 nan 8.310 nan 0.000 0.488 198 V N 0.000 119.880 119.914 -0.056 0.000 2.409 198 V HA 0.000 4.121 4.120 0.002 0.000 0.244 198 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 198 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 198 V HN 0.000 nan 8.190 nan 0.000 0.556