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 1t2p_1_B DATA FIRST_RESID 61 DATA SEQUENCE AKPQIPKDKS KVAGYIEIPD ADIKEPVYPG PATPEQLNRG VSFAEENESL DATA SEQUENCE DDQNISIAGH TFIDRPNYQF TNLKAAKKGS MVYFKVGNET RKYKMTSIRD DATA SEQUENCE VKPTDVGXXX XXXXXDKQLT LITCDDYNEK TGVWEKRKIF VATEVK 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 61 A HA 0.000 nan 4.320 nan 0.000 0.244 61 A C 0.000 177.585 177.584 0.002 0.000 1.274 61 A CA 0.000 52.037 52.037 0.000 0.000 0.836 61 A CB 0.000 19.000 19.000 0.001 0.000 0.831 62 K N 0.837 121.237 120.400 -0.001 0.000 2.800 62 K HA 0.735 5.060 4.320 0.008 0.000 0.185 62 K C -1.420 175.176 176.600 -0.006 0.000 1.082 62 K CA -0.322 55.964 56.287 -0.001 0.000 0.978 62 K CB -0.406 32.093 32.500 -0.002 0.000 1.364 62 K HN 0.927 nan 8.250 nan 0.000 0.592 63 P HA 0.277 nan 4.420 nan 0.000 0.271 63 P C -0.011 177.279 177.300 -0.016 0.000 1.226 63 P CA -0.011 63.082 63.100 -0.012 0.000 0.765 63 P CB 0.322 32.012 31.700 -0.016 0.000 0.835 64 Q N 2.650 122.440 119.800 -0.018 0.000 2.260 64 Q HA 0.376 4.720 4.340 0.008 0.000 0.242 64 Q C -0.405 175.578 176.000 -0.028 0.000 0.932 64 Q CA -0.255 55.533 55.803 -0.025 0.000 0.891 64 Q CB 1.179 29.905 28.738 -0.019 0.000 1.222 64 Q HN 0.496 nan 8.270 nan 0.000 0.453 65 I N 2.712 123.255 120.570 -0.045 0.000 2.441 65 I HA 0.161 4.336 4.170 0.008 0.000 0.287 65 I C -1.887 174.221 176.117 -0.014 0.000 1.049 65 I CA -2.022 59.256 61.300 -0.036 0.000 1.381 65 I CB 0.981 38.920 38.000 -0.102 0.000 1.409 65 I HN 0.395 nan 8.210 nan 0.000 0.523 66 P HA -0.033 nan 4.420 nan 0.000 0.261 66 P C 0.260 177.572 177.300 0.020 0.000 1.183 66 P CA 0.024 63.130 63.100 0.011 0.000 0.761 66 P CB 0.589 32.298 31.700 0.014 0.000 0.785 67 K N 3.048 123.456 120.400 0.014 0.000 2.097 67 K HA -0.122 4.202 4.320 0.008 0.000 0.205 67 K C 0.593 177.210 176.600 0.028 0.000 1.050 67 K CA 1.016 57.313 56.287 0.016 0.000 0.938 67 K CB -0.397 32.109 32.500 0.010 0.000 0.718 67 K HN 0.364 nan 8.250 nan 0.000 0.442 68 D N 1.058 121.477 120.400 0.031 0.000 2.342 68 D HA -0.013 4.632 4.640 0.008 0.000 0.260 68 D C 0.025 176.362 176.300 0.062 0.000 1.278 68 D CA 0.259 54.283 54.000 0.040 0.000 0.910 68 D CB 0.668 41.489 40.800 0.036 0.000 1.079 68 D HN 0.192 nan 8.370 nan 0.000 0.496 69 K N 1.666 122.104 120.400 0.063 0.000 2.281 69 K HA -0.140 4.185 4.320 0.008 0.000 0.203 69 K C 1.658 178.336 176.600 0.129 0.000 1.046 69 K CA 0.687 57.026 56.287 0.088 0.000 0.938 69 K CB 0.026 32.558 32.500 0.054 0.000 0.737 69 K HN 0.187 nan 8.250 nan 0.000 0.458 70 S N 0.871 116.633 115.700 0.104 0.000 2.561 70 S HA -0.033 4.441 4.470 0.008 0.000 0.225 70 S C 0.552 175.305 174.600 0.256 0.000 0.977 70 S CA 0.091 58.367 58.200 0.127 0.000 0.926 70 S CB 0.091 63.330 63.200 0.066 0.000 0.769 70 S HN 0.193 nan 8.310 nan 0.000 0.533 71 K N 1.165 121.680 120.400 0.191 0.000 2.118 71 K HA 0.372 4.697 4.320 0.008 0.000 0.267 71 K C -0.838 175.724 176.600 -0.063 0.000 0.991 71 K CA -0.569 55.774 56.287 0.093 0.000 0.916 71 K CB 1.234 33.755 32.500 0.035 0.000 1.041 71 K HN -0.036 nan 8.250 nan 0.000 0.455 72 V N 4.154 123.895 119.914 -0.287 0.000 2.479 72 V HA 0.043 4.168 4.120 0.008 0.000 0.281 72 V C 1.013 176.879 176.094 -0.380 0.000 1.031 72 V CA 0.409 62.328 62.300 -0.636 0.000 1.038 72 V CB 0.641 32.095 31.823 -0.616 0.000 0.981 72 V HN 1.016 nan 8.190 nan 0.000 0.478 73 A N 4.059 126.684 122.820 -0.326 0.000 2.030 73 A HA 0.605 4.930 4.320 0.008 0.000 0.215 73 A C 1.112 178.599 177.584 -0.162 0.000 1.164 73 A CA 1.026 53.001 52.037 -0.103 0.000 0.697 73 A CB 0.022 19.124 19.000 0.170 0.000 0.827 73 A HN 1.118 nan 8.150 nan 0.000 0.457 74 G N -2.750 105.813 108.800 -0.394 0.000 2.490 74 G HA2 0.502 4.467 3.960 0.008 0.000 0.308 74 G HA3 0.502 4.467 3.960 0.008 0.000 0.308 74 G C -1.729 172.711 174.900 -0.767 0.000 1.286 74 G CA -0.572 44.257 45.100 -0.451 0.000 0.825 74 G HN 0.116 nan 8.290 nan 0.000 0.479 75 Y N -1.098 119.111 120.300 -0.153 0.000 2.553 75 Y HA 0.762 5.315 4.550 0.005 0.000 0.347 75 Y C -0.231 175.720 175.900 0.086 0.000 1.019 75 Y CA -0.797 57.270 58.100 -0.055 0.000 1.032 75 Y CB 2.707 41.129 38.460 -0.064 0.000 1.284 75 Y HN 0.583 nan 8.280 nan 0.000 0.466 76 I N 1.608 122.344 120.570 0.277 0.000 2.647 76 I HA 0.513 4.687 4.170 0.008 0.000 0.295 76 I C -1.467 174.783 176.117 0.221 0.000 1.078 76 I CA -0.511 60.967 61.300 0.297 0.000 1.048 76 I CB 2.018 40.158 38.000 0.233 0.000 1.239 76 I HN 0.798 nan 8.210 nan 0.000 0.421 77 E N 7.381 127.724 120.200 0.238 0.000 2.292 77 E HA 0.552 4.907 4.350 0.008 0.000 0.272 77 E C -1.630 175.109 176.600 0.231 0.000 0.881 77 E CA -0.629 55.888 56.400 0.195 0.000 0.754 77 E CB 2.125 31.918 29.700 0.156 0.000 1.201 77 E HN 0.581 nan 8.360 nan 0.000 0.425 78 I N 5.941 126.595 120.570 0.139 0.000 2.649 78 I HA 0.204 4.378 4.170 0.008 0.000 0.275 78 I C -2.163 174.004 176.117 0.083 0.000 1.153 78 I CA -1.879 59.484 61.300 0.105 0.000 1.069 78 I CB 1.480 39.468 38.000 -0.019 0.000 1.227 78 I HN 0.354 nan 8.210 nan 0.000 0.505 79 P HA -0.204 nan 4.420 nan 0.000 0.217 79 P C 0.928 178.255 177.300 0.046 0.000 1.162 79 P CA 1.538 64.680 63.100 0.070 0.000 0.901 79 P CB 0.251 32.002 31.700 0.086 0.000 0.793 80 D N -1.509 118.920 120.400 0.050 0.000 2.265 80 D HA -0.098 4.546 4.640 0.008 0.000 0.208 80 D C 1.578 177.886 176.300 0.013 0.000 0.977 80 D CA 1.351 55.368 54.000 0.029 0.000 0.871 80 D CB -0.431 40.385 40.800 0.027 0.000 0.925 80 D HN 0.175 nan 8.370 nan 0.000 0.485 81 A N -0.164 122.657 122.820 0.001 0.000 2.390 81 A HA 0.110 4.434 4.320 0.008 0.000 0.232 81 A C 0.127 177.712 177.584 0.001 0.000 1.233 81 A CA -0.018 52.010 52.037 -0.016 0.000 0.907 81 A CB 0.505 19.463 19.000 -0.070 0.000 0.967 81 A HN -0.078 nan 8.150 nan 0.000 0.512 82 D N -0.798 119.610 120.400 0.014 0.000 2.870 82 D HA -0.147 4.498 4.640 0.008 0.000 0.228 82 D C -0.246 176.067 176.300 0.023 0.000 1.147 82 D CA 0.997 55.008 54.000 0.019 0.000 0.757 82 D CB -1.625 39.187 40.800 0.020 0.000 1.091 82 D HN 0.565 nan 8.370 nan 0.000 0.429 83 I N 0.899 121.485 120.570 0.026 0.000 2.336 83 I HA 0.193 4.367 4.170 0.008 0.000 0.292 83 I C 0.546 176.697 176.117 0.057 0.000 0.991 83 I CA -0.451 60.874 61.300 0.042 0.000 1.227 83 I CB 1.177 39.205 38.000 0.046 0.000 1.366 83 I HN -0.167 nan 8.210 nan 0.000 0.466 84 K N 5.935 126.368 120.400 0.054 0.000 2.764 84 K HA 0.482 4.806 4.320 0.008 0.000 0.239 84 K C -1.295 175.347 176.600 0.070 0.000 1.048 84 K CA -0.650 55.674 56.287 0.062 0.000 1.057 84 K CB 1.661 34.178 32.500 0.028 0.000 1.251 84 K HN 0.360 nan 8.250 nan 0.000 0.524 85 E N 2.355 122.611 120.200 0.093 0.000 2.312 85 E HA 0.518 4.872 4.350 0.008 0.000 0.267 85 E C -2.732 173.912 176.600 0.074 0.000 0.894 85 E CA -2.045 54.388 56.400 0.055 0.000 0.773 85 E CB 2.480 32.152 29.700 -0.047 0.000 1.241 85 E HN 0.250 nan 8.360 nan 0.000 0.432 86 P HA 0.211 nan 4.420 nan 0.000 0.277 86 P C -0.772 176.316 177.300 -0.354 0.000 1.240 86 P CA -0.420 62.513 63.100 -0.280 0.000 0.798 86 P CB 0.765 32.312 31.700 -0.255 0.000 0.979 87 V N 2.859 122.451 119.914 -0.537 0.000 2.487 87 V HA 0.350 4.475 4.120 0.008 0.000 0.298 87 V C -0.608 175.220 176.094 -0.444 0.000 1.028 87 V CA -0.493 61.565 62.300 -0.403 0.000 0.860 87 V CB 0.826 32.419 31.823 -0.382 0.000 0.991 87 V HN 0.420 nan 8.190 nan 0.000 0.427 88 Y N 4.430 124.608 120.300 -0.205 0.000 2.432 88 Y HA 0.515 5.070 4.550 0.007 0.000 0.322 88 Y C -2.084 173.862 175.900 0.077 0.000 1.246 88 Y CA -2.587 55.468 58.100 -0.075 0.000 1.268 88 Y CB 0.904 39.311 38.460 -0.088 0.000 1.276 88 Y HN 0.425 nan 8.280 nan 0.000 0.499 89 P HA 0.079 nan 4.420 nan 0.000 0.269 89 P C -0.060 177.391 177.300 0.250 0.000 1.209 89 P CA 0.089 63.369 63.100 0.300 0.000 0.776 89 P CB 0.577 32.376 31.700 0.165 0.000 0.876 90 G N 2.387 111.338 108.800 0.252 0.000 2.537 90 G HA2 0.498 4.463 3.960 0.008 0.000 0.297 90 G HA3 0.498 4.463 3.960 0.008 0.000 0.297 90 G C -2.655 172.305 174.900 0.099 0.000 1.310 90 G CA -1.581 43.623 45.100 0.173 0.000 1.027 90 G HN 0.279 nan 8.290 nan 0.000 0.505 91 P HA 0.287 nan 4.420 nan 0.000 0.272 91 P C -0.275 177.072 177.300 0.079 0.000 1.230 91 P CA -0.074 63.077 63.100 0.084 0.000 0.788 91 P CB 0.886 32.631 31.700 0.074 0.000 0.949 92 A N 1.630 124.494 122.820 0.074 0.000 3.026 92 A HA 0.304 4.628 4.320 0.008 0.000 0.272 92 A C 0.705 178.345 177.584 0.094 0.000 1.782 92 A CA 0.023 52.084 52.037 0.039 0.000 1.451 92 A CB -1.537 17.457 19.000 -0.011 0.000 1.081 92 A HN 0.566 nan 8.150 nan 0.000 0.611 93 T N -1.327 113.279 114.554 0.086 0.000 2.847 93 T HA 0.422 4.777 4.350 0.008 0.000 0.279 93 T C -1.736 173.022 174.700 0.097 0.000 0.984 93 T CA -1.635 60.536 62.100 0.118 0.000 0.988 93 T CB 0.805 69.721 68.868 0.080 0.000 1.040 93 T HN 0.124 nan 8.240 nan 0.000 0.528 94 P HA -0.149 nan 4.420 nan 0.000 0.217 94 P C 1.478 178.792 177.300 0.023 0.000 1.151 94 P CA 1.181 64.291 63.100 0.017 0.000 0.849 94 P CB 0.072 31.642 31.700 -0.218 0.000 0.787 95 E N -0.673 119.528 120.200 0.001 0.000 2.077 95 E HA -0.250 4.105 4.350 0.008 0.000 0.193 95 E C 1.913 178.474 176.600 -0.065 0.000 0.989 95 E CA 1.042 57.430 56.400 -0.021 0.000 0.800 95 E CB -0.149 29.543 29.700 -0.012 0.000 0.746 95 E HN 0.165 nan 8.360 nan 0.000 0.452 96 Q N 0.229 119.993 119.800 -0.061 0.000 2.083 96 Q HA -0.065 4.279 4.340 0.008 0.000 0.198 96 Q C 2.470 178.343 176.000 -0.211 0.000 0.969 96 Q CA 0.780 56.509 55.803 -0.124 0.000 0.838 96 Q CB -0.216 28.491 28.738 -0.052 0.000 0.900 96 Q HN 0.390 nan 8.270 nan 0.000 0.436 97 L N 0.719 121.830 121.223 -0.186 0.000 2.131 97 L HA -0.176 4.168 4.340 0.008 0.000 0.210 97 L C 1.767 178.456 176.870 -0.303 0.000 1.092 97 L CA 0.900 55.511 54.840 -0.382 0.000 0.759 97 L CB -0.412 41.375 42.059 -0.453 0.000 0.903 97 L HN 0.298 nan 8.230 nan 0.000 0.435 98 N N -0.471 118.180 118.700 -0.082 0.000 2.453 98 N HA -0.121 4.624 4.740 0.008 0.000 0.183 98 N C 1.796 177.239 175.510 -0.112 0.000 1.041 98 N CA 0.424 53.482 53.050 0.013 0.000 0.900 98 N CB 0.107 38.616 38.487 0.037 0.000 0.961 98 N HN 0.336 nan 8.380 nan 0.000 0.443 99 R N -0.265 120.057 120.500 -0.297 0.000 2.105 99 R HA 0.189 4.533 4.340 0.008 0.000 0.214 99 R C 0.912 176.916 176.300 -0.493 0.000 1.091 99 R CA 0.629 56.416 56.100 -0.522 0.000 1.007 99 R CB 0.512 30.224 30.300 -0.981 0.000 0.912 99 R HN 0.120 nan 8.270 nan 0.000 0.450 100 G N -0.815 107.729 108.800 -0.426 0.000 2.323 100 G HA2 0.132 4.096 3.960 0.008 0.000 0.291 100 G HA3 0.132 4.096 3.960 0.008 0.000 0.291 100 G C -1.321 173.389 174.900 -0.317 0.000 1.278 100 G CA -0.953 44.008 45.100 -0.232 0.000 0.860 100 G HN -0.073 nan 8.290 nan 0.000 0.504 101 V N 1.082 120.778 119.914 -0.363 0.000 2.872 101 V HA 0.491 4.616 4.120 0.008 0.000 0.307 101 V C 0.803 176.724 176.094 -0.288 0.000 1.072 101 V CA 0.937 62.920 62.300 -0.529 0.000 1.148 101 V CB 0.768 32.204 31.823 -0.644 0.000 0.954 101 V HN 1.582 nan 8.190 nan 0.000 0.490 102 S N 2.941 118.451 115.700 -0.317 0.000 2.547 102 S HA 0.642 5.117 4.470 0.008 0.000 0.270 102 S C -0.922 173.563 174.600 -0.191 0.000 1.150 102 S CA -0.906 57.177 58.200 -0.194 0.000 0.850 102 S CB 0.844 64.012 63.200 -0.054 0.000 1.118 102 S HN 0.275 nan 8.310 nan 0.000 0.461 103 F N 1.723 121.663 119.950 -0.016 0.000 2.629 103 F HA 0.342 4.873 4.527 0.008 0.000 0.377 103 F C 1.937 177.724 175.800 -0.023 0.000 1.101 103 F CA 0.555 58.544 58.000 -0.018 0.000 1.301 103 F CB 0.421 39.427 39.000 0.010 0.000 1.062 103 F HN 0.960 nan 8.300 nan 0.000 0.583 104 A N 2.865 125.773 122.820 0.146 0.000 1.883 104 A HA -0.111 4.213 4.320 0.008 0.000 0.217 104 A C 0.718 178.362 177.584 0.101 0.000 1.186 104 A CA 1.307 53.396 52.037 0.086 0.000 0.624 104 A CB -0.366 18.671 19.000 0.062 0.000 0.822 104 A HN 0.789 nan 8.150 nan 0.000 0.444 105 E N -1.236 119.031 120.200 0.111 0.000 2.299 105 E HA 0.419 4.774 4.350 0.008 0.000 0.260 105 E C -0.731 175.906 176.600 0.061 0.000 0.944 105 E CA -0.826 55.620 56.400 0.076 0.000 0.815 105 E CB 1.251 30.981 29.700 0.051 0.000 1.252 105 E HN 0.438 nan 8.360 nan 0.000 0.418 106 E N 1.340 121.562 120.200 0.036 0.000 2.404 106 E HA -0.033 4.321 4.350 0.008 0.000 0.261 106 E C -0.778 175.803 176.600 -0.033 0.000 1.074 106 E CA -0.248 56.158 56.400 0.011 0.000 0.917 106 E CB 0.287 29.995 29.700 0.015 0.000 0.965 106 E HN 0.386 nan 8.360 nan 0.000 0.433 107 N N 3.170 121.827 118.700 -0.072 0.000 2.573 107 N HA -0.188 4.557 4.740 0.008 0.000 0.280 107 N C -1.426 173.996 175.510 -0.148 0.000 1.187 107 N CA 1.011 53.997 53.050 -0.107 0.000 0.717 107 N CB -0.762 37.690 38.487 -0.058 0.000 0.899 107 N HN 0.559 nan 8.380 nan 0.000 0.546 108 E N 0.242 120.264 120.200 -0.296 0.000 2.185 108 E HA 0.340 4.695 4.350 0.008 0.000 0.261 108 E C -0.479 175.912 176.600 -0.349 0.000 0.879 108 E CA -0.436 55.780 56.400 -0.308 0.000 0.756 108 E CB 1.913 31.409 29.700 -0.341 0.000 1.152 108 E HN 0.334 nan 8.360 nan 0.000 0.416 109 S N 2.254 117.869 115.700 -0.142 0.000 2.730 109 S HA 0.267 4.741 4.470 0.008 0.000 0.284 109 S C 0.984 175.620 174.600 0.060 0.000 1.153 109 S CA -0.447 57.718 58.200 -0.057 0.000 0.995 109 S CB 0.687 63.870 63.200 -0.028 0.000 1.058 109 S HN 0.417 nan 8.310 nan 0.000 0.552 110 L N 1.802 123.099 121.223 0.123 0.000 2.072 110 L HA 0.131 4.476 4.340 0.008 0.000 0.205 110 L C 1.723 178.687 176.870 0.157 0.000 1.079 110 L CA 1.515 56.489 54.840 0.222 0.000 0.752 110 L CB -0.854 41.328 42.059 0.204 0.000 0.906 110 L HN 0.571 nan 8.230 nan 0.000 0.436 111 D N -0.499 119.957 120.400 0.092 0.000 2.392 111 D HA -0.075 4.570 4.640 0.008 0.000 0.228 111 D C -0.045 176.291 176.300 0.061 0.000 1.003 111 D CA 0.486 54.527 54.000 0.068 0.000 0.917 111 D CB -0.392 40.432 40.800 0.041 0.000 0.890 111 D HN 0.282 nan 8.370 nan 0.000 0.532 112 D N 0.925 121.363 120.400 0.064 0.000 2.458 112 D HA -0.019 4.626 4.640 0.008 0.000 0.243 112 D C 1.522 177.858 176.300 0.059 0.000 1.146 112 D CA 0.036 54.063 54.000 0.045 0.000 0.877 112 D CB 0.858 41.676 40.800 0.030 0.000 1.176 112 D HN -0.062 nan 8.370 nan 0.000 0.461 113 Q N 1.342 121.168 119.800 0.043 0.000 2.152 113 Q HA -0.171 4.173 4.340 0.008 0.000 0.206 113 Q C 0.384 176.412 176.000 0.047 0.000 0.985 113 Q CA 1.309 57.140 55.803 0.047 0.000 0.863 113 Q CB -0.122 28.634 28.738 0.030 0.000 0.904 113 Q HN 0.443 nan 8.270 nan 0.000 0.422 114 N N -0.467 118.249 118.700 0.026 0.000 2.430 114 N HA 0.316 5.060 4.740 0.008 0.000 0.290 114 N C -1.655 173.848 175.510 -0.012 0.000 1.063 114 N CA -0.339 52.712 53.050 0.000 0.000 0.883 114 N CB 1.314 39.797 38.487 -0.006 0.000 1.465 114 N HN 0.067 nan 8.380 nan 0.000 0.493 115 I N 1.966 122.503 120.570 -0.055 0.000 2.460 115 I HA 0.598 4.772 4.170 0.008 0.000 0.298 115 I C -0.966 175.100 176.117 -0.085 0.000 0.989 115 I CA -0.403 60.870 61.300 -0.046 0.000 1.173 115 I CB 1.383 39.333 38.000 -0.083 0.000 1.338 115 I HN 0.444 nan 8.210 nan 0.000 0.456 116 S N 7.656 123.355 115.700 -0.001 0.000 2.502 116 S HA 0.646 5.121 4.470 0.008 0.000 0.304 116 S C -0.615 173.981 174.600 -0.007 0.000 1.097 116 S CA -0.518 57.669 58.200 -0.021 0.000 1.045 116 S CB 1.419 64.626 63.200 0.013 0.000 1.019 116 S HN 0.452 nan 8.310 nan 0.000 0.481 117 I N 2.416 122.940 120.570 -0.076 0.000 2.466 117 I HA 0.624 4.798 4.170 0.008 0.000 0.289 117 I C -0.119 176.010 176.117 0.020 0.000 1.026 117 I CA -0.734 60.506 61.300 -0.101 0.000 1.078 117 I CB 1.849 39.728 38.000 -0.203 0.000 1.249 117 I HN 0.670 nan 8.210 nan 0.000 0.429 118 A N 4.237 127.012 122.820 -0.074 0.000 2.320 118 A HA 0.993 5.318 4.320 0.008 0.000 0.334 118 A C -0.187 177.139 177.584 -0.430 0.000 1.147 118 A CA -0.544 51.425 52.037 -0.114 0.000 0.820 118 A CB 1.634 20.539 19.000 -0.159 0.000 1.218 118 A HN 0.865 nan 8.150 nan 0.000 0.482 119 G N -0.017 108.469 108.800 -0.524 0.000 2.703 119 G HA2 0.530 4.495 3.960 0.008 0.000 0.294 119 G HA3 0.530 4.495 3.960 0.008 0.000 0.294 119 G C -1.295 173.209 174.900 -0.661 0.000 1.451 119 G CA -0.744 43.763 45.100 -0.988 0.000 0.869 119 G HN 0.738 nan 8.290 nan 0.000 0.516 120 H N 0.022 118.624 119.070 -0.780 0.000 2.771 120 H HA 0.420 4.980 4.556 0.008 0.000 0.364 120 H C 0.057 175.062 175.328 -0.537 0.000 1.133 120 H CA 0.393 55.946 56.048 -0.826 0.000 1.423 120 H CB 1.137 30.133 29.762 -1.277 0.000 1.425 120 H HN 0.292 nan 8.280 nan 0.000 0.606 121 T N 4.395 118.862 114.554 -0.145 0.000 3.141 121 T HA 0.302 4.656 4.350 0.008 0.000 0.377 121 T C -0.173 174.769 174.700 0.404 0.000 1.258 121 T CA -0.439 61.723 62.100 0.103 0.000 1.263 121 T CB -0.431 68.529 68.868 0.154 0.000 1.066 121 T HN 0.332 nan 8.240 nan 0.000 0.546 122 F N 2.721 122.799 119.950 0.212 0.000 2.325 122 F HA 0.386 4.919 4.527 0.009 0.000 0.369 122 F C 1.511 177.385 175.800 0.123 0.000 1.095 122 F CA -1.173 56.919 58.000 0.154 0.000 1.082 122 F CB 0.896 39.975 39.000 0.133 0.000 1.289 122 F HN 0.407 nan 8.300 nan 0.000 0.462 123 I N 1.560 122.291 120.570 0.269 0.000 2.399 123 I HA -0.308 3.866 4.170 0.008 0.000 0.254 123 I C 2.044 178.237 176.117 0.127 0.000 1.146 123 I CA 1.273 62.673 61.300 0.167 0.000 1.412 123 I CB -0.225 37.848 38.000 0.121 0.000 1.076 123 I HN 0.577 nan 8.210 nan 0.000 0.432 124 D N 1.330 121.795 120.400 0.109 0.000 2.363 124 D HA -0.100 4.545 4.640 0.008 0.000 0.226 124 D C 0.632 176.973 176.300 0.068 0.000 1.020 124 D CA 0.319 54.355 54.000 0.061 0.000 0.892 124 D CB -0.056 40.751 40.800 0.012 0.000 0.900 124 D HN 0.350 nan 8.370 nan 0.000 0.531 125 R N 1.032 121.609 120.500 0.128 0.000 2.585 125 R HA 0.315 4.660 4.340 0.008 0.000 0.278 125 R C -2.816 173.591 176.300 0.179 0.000 1.663 125 R CA -1.595 54.572 56.100 0.112 0.000 1.592 125 R CB 1.129 31.446 30.300 0.028 0.000 1.200 125 R HN 0.035 nan 8.270 nan 0.000 0.611 126 P HA -0.049 nan 4.420 nan 0.000 0.264 126 P C 0.458 177.836 177.300 0.129 0.000 1.183 126 P CA 0.603 63.773 63.100 0.116 0.000 0.763 126 P CB 0.497 32.245 31.700 0.080 0.000 0.807 127 N N 1.117 119.885 118.700 0.113 0.000 2.955 127 N HA -0.280 4.465 4.740 0.008 0.000 0.230 127 N C -0.469 175.111 175.510 0.117 0.000 0.891 127 N CA 0.898 54.005 53.050 0.095 0.000 1.002 127 N CB -2.057 36.477 38.487 0.079 0.000 1.063 127 N HN 0.444 nan 8.380 nan 0.000 0.601 128 Y N 2.847 123.158 120.300 0.019 0.000 2.465 128 Y HA 0.220 4.776 4.550 0.010 0.000 0.331 128 Y C 1.464 177.328 175.900 -0.061 0.000 1.102 128 Y CA 0.990 59.083 58.100 -0.011 0.000 1.358 128 Y CB 0.132 38.599 38.460 0.011 0.000 1.213 128 Y HN 0.339 nan 8.280 nan 0.000 0.525 129 Q N 3.013 122.406 119.800 -0.679 0.000 2.267 129 Q HA -0.402 3.942 4.340 0.008 0.000 0.429 129 Q C 0.601 176.443 176.000 -0.264 0.000 0.637 129 Q CA 2.442 57.816 55.803 -0.714 0.000 0.942 129 Q CB -1.279 26.746 28.738 -1.188 0.000 2.719 129 Q HN 0.883 nan 8.270 nan 0.000 0.927 130 F N 0.396 120.119 119.950 -0.378 0.000 2.668 130 F HA 0.096 4.633 4.527 0.018 0.000 0.297 130 F C 1.928 177.613 175.800 -0.191 0.000 1.124 130 F CA -0.192 57.635 58.000 -0.288 0.000 1.353 130 F CB 0.376 39.181 39.000 -0.325 0.000 0.992 130 F HN 0.369 nan 8.300 nan 0.000 0.524 131 T N -0.125 114.460 114.554 0.051 0.000 2.699 131 T HA -0.274 4.080 4.350 0.008 0.000 0.268 131 T C 1.502 176.243 174.700 0.070 0.000 1.036 131 T CA 1.531 63.687 62.100 0.094 0.000 1.147 131 T CB -0.266 68.696 68.868 0.156 0.000 0.862 131 T HN 0.158 nan 8.240 nan 0.000 0.446 132 N N 0.405 119.127 118.700 0.037 0.000 2.251 132 N HA 0.141 4.886 4.740 0.008 0.000 0.217 132 N C 1.063 176.541 175.510 -0.053 0.000 1.124 132 N CA -0.137 52.922 53.050 0.015 0.000 0.843 132 N CB -0.224 38.278 38.487 0.025 0.000 1.024 132 N HN 0.084 nan 8.380 nan 0.000 0.501 133 L N 0.635 121.768 121.223 -0.150 0.000 2.191 133 L HA 0.002 4.346 4.340 0.008 0.000 0.212 133 L C 1.532 178.245 176.870 -0.262 0.000 1.103 133 L CA 1.657 56.256 54.840 -0.401 0.000 0.769 133 L CB -0.252 41.281 42.059 -0.877 0.000 0.908 133 L HN 0.093 nan 8.230 nan 0.000 0.438 134 K N -0.710 119.686 120.400 -0.007 0.000 2.360 134 K HA -0.061 4.264 4.320 0.008 0.000 0.201 134 K C 1.905 178.575 176.600 0.117 0.000 1.046 134 K CA 0.886 57.291 56.287 0.197 0.000 0.945 134 K CB -0.230 32.376 32.500 0.177 0.000 0.750 134 K HN 0.463 nan 8.250 nan 0.000 0.464 135 A N 1.330 124.176 122.820 0.043 0.000 2.119 135 A HA 0.123 4.447 4.320 0.008 0.000 0.217 135 A C 1.065 178.668 177.584 0.032 0.000 1.153 135 A CA 0.527 52.585 52.037 0.035 0.000 0.692 135 A CB -0.096 18.915 19.000 0.018 0.000 0.799 135 A HN 0.249 nan 8.150 nan 0.000 0.458 136 A N 1.107 123.939 122.820 0.021 0.000 2.404 136 A HA 0.481 4.806 4.320 0.008 0.000 0.273 136 A C 0.460 178.086 177.584 0.070 0.000 1.144 136 A CA -0.291 51.758 52.037 0.021 0.000 0.806 136 A CB -0.084 18.892 19.000 -0.040 0.000 1.080 136 A HN 0.620 nan 8.150 nan 0.000 0.509 137 K N 2.409 122.837 120.400 0.047 0.000 2.288 137 K HA 0.514 4.839 4.320 0.008 0.000 0.234 137 K C -0.081 176.538 176.600 0.032 0.000 1.037 137 K CA -1.023 55.289 56.287 0.042 0.000 0.914 137 K CB 0.865 33.382 32.500 0.029 0.000 1.197 137 K HN 0.470 nan 8.250 nan 0.000 0.471 138 K N -0.152 120.260 120.400 0.020 0.000 2.511 138 K HA -0.032 4.293 4.320 0.008 0.000 0.280 138 K C 0.539 177.146 176.600 0.011 0.000 1.008 138 K CA 1.551 57.844 56.287 0.011 0.000 1.050 138 K CB -0.361 32.141 32.500 0.002 0.000 0.889 138 K HN 0.888 nan 8.250 nan 0.000 0.484 139 G N 2.225 111.030 108.800 0.007 0.000 2.241 139 G HA2 -0.256 3.708 3.960 0.008 0.000 0.244 139 G HA3 -0.256 3.708 3.960 0.008 0.000 0.244 139 G C -0.088 174.815 174.900 0.005 0.000 0.998 139 G CA 0.207 45.310 45.100 0.005 0.000 0.621 139 G HN 0.643 nan 8.290 nan 0.000 0.519 140 S N 2.493 118.198 115.700 0.009 0.000 2.537 140 S HA 0.530 5.005 4.470 0.008 0.000 0.286 140 S C 0.798 175.389 174.600 -0.016 0.000 1.299 140 S CA 0.117 58.323 58.200 0.010 0.000 1.067 140 S CB 0.608 63.815 63.200 0.012 0.000 0.864 140 S HN 0.318 nan 8.310 nan 0.000 0.494 141 M N 3.213 122.802 119.600 -0.018 0.000 2.211 141 M HA 0.337 4.821 4.480 0.008 0.000 0.356 141 M C -0.466 175.710 176.300 -0.207 0.000 1.216 141 M CA -0.348 54.856 55.300 -0.161 0.000 1.134 141 M CB 0.699 33.177 32.600 -0.204 0.000 1.564 141 M HN 0.270 nan 8.290 nan 0.000 0.463 142 V N 4.753 124.479 119.914 -0.314 0.000 2.444 142 V HA 0.401 4.525 4.120 0.008 0.000 0.294 142 V C -1.161 174.809 176.094 -0.206 0.000 1.022 142 V CA -0.731 61.486 62.300 -0.139 0.000 0.850 142 V CB 1.344 33.136 31.823 -0.052 0.000 0.992 142 V HN 0.647 nan 8.190 nan 0.000 0.426 143 Y N 4.652 125.053 120.300 0.168 0.000 2.352 143 Y HA 0.677 5.236 4.550 0.015 0.000 0.339 143 Y C -0.437 175.651 175.900 0.313 0.000 0.992 143 Y CA -0.854 57.369 58.100 0.205 0.000 1.100 143 Y CB 1.659 40.188 38.460 0.113 0.000 1.192 143 Y HN 0.594 nan 8.280 nan 0.000 0.458 144 F N 3.631 123.750 119.950 0.281 0.000 2.532 144 F HA 0.709 5.238 4.527 0.004 0.000 0.321 144 F C -1.000 174.922 175.800 0.203 0.000 1.089 144 F CA -1.558 56.581 58.000 0.233 0.000 0.926 144 F CB 1.716 40.892 39.000 0.294 0.000 1.168 144 F HN 0.446 nan 8.300 nan 0.000 0.459 145 K N 4.267 124.422 120.400 -0.409 0.000 2.535 145 K HA 0.707 5.032 4.320 0.008 0.000 0.251 145 K C -2.381 173.932 176.600 -0.478 0.000 0.942 145 K CA -0.623 55.477 56.287 -0.313 0.000 0.798 145 K CB 2.018 34.497 32.500 -0.035 0.000 1.267 145 K HN 0.473 nan 8.250 nan 0.000 0.434 146 V N 4.182 123.893 119.914 -0.340 0.000 2.482 146 V HA 0.579 4.703 4.120 0.008 0.000 0.295 146 V C 0.736 176.779 176.094 -0.085 0.000 1.026 146 V CA 0.233 62.402 62.300 -0.218 0.000 0.856 146 V CB 0.660 32.375 31.823 -0.180 0.000 1.001 146 V HN 1.145 nan 8.190 nan 0.000 0.424 147 G N 5.320 114.099 108.800 -0.035 0.000 2.591 147 G HA2 -0.297 3.667 3.960 0.008 0.000 0.298 147 G HA3 -0.297 3.667 3.960 0.008 0.000 0.298 147 G C 0.553 175.447 174.900 -0.010 0.000 1.195 147 G CA 0.697 45.791 45.100 -0.011 0.000 0.989 147 G HN 0.645 nan 8.290 nan 0.000 0.551 148 N N 1.996 120.687 118.700 -0.014 0.000 2.230 148 N HA 0.147 4.892 4.740 0.008 0.000 0.202 148 N C 0.019 175.519 175.510 -0.016 0.000 1.119 148 N CA 0.306 53.347 53.050 -0.015 0.000 0.851 148 N CB 0.542 39.021 38.487 -0.012 0.000 0.990 148 N HN 0.501 nan 8.380 nan 0.000 0.497 149 E N 0.962 121.149 120.200 -0.022 0.000 2.249 149 E HA 0.279 4.633 4.350 0.008 0.000 0.280 149 E C -0.222 176.366 176.600 -0.020 0.000 1.016 149 E CA 0.142 56.533 56.400 -0.015 0.000 0.830 149 E CB 1.589 31.284 29.700 -0.008 0.000 1.081 149 E HN -0.074 nan 8.360 nan 0.000 0.395 150 T N 3.448 118.007 114.554 0.009 0.000 2.908 150 T HA 0.619 4.974 4.350 0.008 0.000 0.290 150 T C -0.138 174.601 174.700 0.066 0.000 1.034 150 T CA -0.844 61.280 62.100 0.039 0.000 1.010 150 T CB 1.512 70.409 68.868 0.048 0.000 1.068 150 T HN 0.157 nan 8.240 nan 0.000 0.481 151 R N 1.432 122.005 120.500 0.122 0.000 2.739 151 R HA 0.575 4.919 4.340 0.008 0.000 0.271 151 R C -1.238 175.064 176.300 0.004 0.000 1.010 151 R CA -0.980 55.148 56.100 0.047 0.000 0.897 151 R CB 2.547 32.956 30.300 0.181 0.000 1.236 151 R HN 0.816 nan 8.270 nan 0.000 0.466 152 K N 0.542 120.746 120.400 -0.328 0.000 2.498 152 K HA 0.607 4.931 4.320 0.008 0.000 0.254 152 K C -1.466 174.767 176.600 -0.612 0.000 0.933 152 K CA -0.856 55.231 56.287 -0.332 0.000 0.806 152 K CB 1.921 34.282 32.500 -0.232 0.000 1.301 152 K HN 0.388 nan 8.250 nan 0.000 0.432 153 Y N 0.238 120.426 120.300 -0.187 0.000 2.545 153 Y HA 0.430 4.976 4.550 -0.006 0.000 0.348 153 Y C -0.594 175.206 175.900 -0.167 0.000 1.002 153 Y CA -1.063 56.955 58.100 -0.137 0.000 1.039 153 Y CB 2.427 40.824 38.460 -0.106 0.000 1.271 153 Y HN 0.580 nan 8.280 nan 0.000 0.467 154 K N 2.829 123.254 120.400 0.041 0.000 2.235 154 K HA 0.425 4.749 4.320 0.008 0.000 0.266 154 K C -0.640 175.969 176.600 0.015 0.000 0.980 154 K CA -0.692 55.592 56.287 -0.006 0.000 0.849 154 K CB 0.708 33.199 32.500 -0.015 0.000 1.098 154 K HN 0.635 nan 8.250 nan 0.000 0.445 155 M N 3.479 123.079 119.600 0.001 0.000 2.248 155 M HA -0.005 4.479 4.480 0.008 0.000 0.345 155 M C 0.694 176.999 176.300 0.009 0.000 1.243 155 M CA 0.555 55.860 55.300 0.010 0.000 1.090 155 M CB 0.559 33.170 32.600 0.019 0.000 1.683 155 M HN 0.851 nan 8.290 nan 0.000 0.450 156 T N -0.155 114.402 114.554 0.005 0.000 2.867 156 T HA 0.327 4.681 4.350 0.008 0.000 0.286 156 T C 1.155 175.846 174.700 -0.014 0.000 1.022 156 T CA -0.688 61.408 62.100 -0.005 0.000 0.933 156 T CB 0.568 69.429 68.868 -0.011 0.000 1.280 156 T HN 0.562 nan 8.240 nan 0.000 0.566 157 S N -0.340 115.346 115.700 -0.025 0.000 2.489 157 S HA 0.186 4.661 4.470 0.008 0.000 0.228 157 S C 0.965 175.524 174.600 -0.069 0.000 0.995 157 S CA 0.010 58.188 58.200 -0.037 0.000 0.934 157 S CB -0.635 62.546 63.200 -0.032 0.000 0.771 157 S HN 0.564 nan 8.310 nan 0.000 0.522 158 I N 3.798 124.324 120.570 -0.074 0.000 2.455 158 I HA 0.049 4.224 4.170 0.008 0.000 0.303 158 I C 0.125 176.122 176.117 -0.200 0.000 1.180 158 I CA 0.426 61.656 61.300 -0.116 0.000 1.469 158 I CB -0.440 37.508 38.000 -0.086 0.000 1.480 158 I HN 0.030 nan 8.210 nan 0.000 0.669 159 R N 4.072 124.387 120.500 -0.308 0.000 2.628 159 R HA 0.297 4.641 4.340 0.008 0.000 0.288 159 R C -0.382 175.402 176.300 -0.861 0.000 0.980 159 R CA -1.069 54.632 56.100 -0.665 0.000 0.891 159 R CB 1.522 31.642 30.300 -0.300 0.000 1.188 159 R HN 0.334 nan 8.270 nan 0.000 0.450 160 D N 0.995 120.388 120.400 -1.678 0.000 2.689 160 D HA -0.141 4.504 4.640 0.008 0.000 0.237 160 D C -0.747 175.322 176.300 -0.385 0.000 1.148 160 D CA 0.949 54.450 54.000 -0.831 0.000 0.656 160 D CB -0.448 40.132 40.800 -0.367 0.000 1.050 160 D HN 0.347 nan 8.370 nan 0.000 0.426 161 V N -1.869 117.832 119.914 -0.354 0.000 2.581 161 V HA 0.580 4.705 4.120 0.008 0.000 0.303 161 V C 0.619 176.651 176.094 -0.103 0.000 1.041 161 V CA -1.135 61.057 62.300 -0.180 0.000 0.907 161 V CB 1.831 33.557 31.823 -0.160 0.000 0.994 161 V HN 0.085 nan 8.190 nan 0.000 0.442 162 K N 4.215 124.583 120.400 -0.054 0.000 2.436 162 K HA 0.223 4.547 4.320 0.008 0.000 0.275 162 K C -1.840 174.752 176.600 -0.015 0.000 0.999 162 K CA -0.888 55.390 56.287 -0.015 0.000 0.980 162 K CB 0.731 33.230 32.500 -0.001 0.000 0.919 162 K HN 0.496 nan 8.250 nan 0.000 0.484 163 P HA -0.205 nan 4.420 nan 0.000 0.216 163 P C 1.306 178.609 177.300 0.005 0.000 1.153 163 P CA 1.386 64.490 63.100 0.007 0.000 0.848 163 P CB -0.033 31.684 31.700 0.028 0.000 0.787 164 T N -2.930 111.630 114.554 0.010 0.000 2.718 164 T HA -0.226 4.129 4.350 0.008 0.000 0.266 164 T C 1.087 175.787 174.700 -0.001 0.000 1.033 164 T CA 1.637 63.742 62.100 0.008 0.000 1.151 164 T CB -1.108 67.766 68.868 0.009 0.000 0.853 164 T HN 0.078 nan 8.240 nan 0.000 0.466 165 D N 1.022 121.417 120.400 -0.008 0.000 2.124 165 D HA 0.313 4.957 4.640 0.008 0.000 0.286 165 D C 2.078 178.369 176.300 -0.016 0.000 1.130 165 D CA 0.314 54.305 54.000 -0.014 0.000 1.031 165 D CB -0.410 40.376 40.800 -0.023 0.000 1.148 165 D HN 0.209 nan 8.370 nan 0.000 0.489 166 V N 0.292 120.191 119.914 -0.024 0.000 0.679 166 V HA -0.367 3.757 4.120 0.008 0.000 0.092 166 V C 1.423 177.508 176.094 -0.015 0.000 0.972 166 V CA 2.544 64.829 62.300 -0.024 0.000 3.137 166 V CB -2.154 29.652 31.823 -0.028 0.000 0.299 166 V HN 1.108 nan 8.190 nan 0.000 0.262 177 K N 1.617 122.056 120.400 0.066 0.000 2.319 177 K HA 0.341 4.666 4.320 0.008 0.000 0.265 177 K C 0.621 177.328 176.600 0.178 0.000 1.000 177 K CA -0.205 56.153 56.287 0.117 0.000 0.943 177 K CB 0.897 33.490 32.500 0.154 0.000 0.950 177 K HN 0.481 nan 8.250 nan 0.000 0.485 178 Q N 0.810 120.697 119.800 0.145 0.000 2.495 178 Q HA 0.646 4.990 4.340 0.008 0.000 0.287 178 Q C -1.649 174.280 176.000 -0.117 0.000 1.078 178 Q CA -1.213 54.641 55.803 0.084 0.000 0.793 178 Q CB 1.428 30.179 28.738 0.021 0.000 1.459 178 Q HN 0.354 nan 8.270 nan 0.000 0.422 179 L N 0.673 121.700 121.223 -0.326 0.000 2.381 179 L HA 0.586 4.931 4.340 0.008 0.000 0.274 179 L C -1.417 175.276 176.870 -0.297 0.000 0.988 179 L CA 0.096 54.619 54.840 -0.529 0.000 0.824 179 L CB 2.495 43.874 42.059 -1.133 0.000 1.263 179 L HN 0.830 nan 8.230 nan 0.000 0.410 180 T N 6.140 120.568 114.554 -0.211 0.000 2.756 180 T HA 0.556 4.910 4.350 0.008 0.000 0.290 180 T C -0.677 173.955 174.700 -0.115 0.000 0.985 180 T CA -0.245 61.784 62.100 -0.118 0.000 0.955 180 T CB 0.739 69.570 68.868 -0.061 0.000 0.930 180 T HN 0.285 nan 8.240 nan 0.000 0.451 181 L N 4.636 125.800 121.223 -0.098 0.000 2.275 181 L HA 0.555 4.900 4.340 0.008 0.000 0.288 181 L C -0.253 176.626 176.870 0.016 0.000 1.046 181 L CA -0.384 54.370 54.840 -0.144 0.000 0.805 181 L CB 0.873 42.660 42.059 -0.452 0.000 1.193 181 L HN 0.619 nan 8.230 nan 0.000 0.426 182 I N 2.683 123.292 120.570 0.066 0.000 2.389 182 I HA 0.334 4.509 4.170 0.008 0.000 0.288 182 I C 0.269 176.466 176.117 0.133 0.000 0.999 182 I CA -0.575 60.787 61.300 0.103 0.000 1.129 182 I CB 1.797 39.828 38.000 0.052 0.000 1.288 182 I HN 0.602 nan 8.210 nan 0.000 0.444 183 T N 2.343 116.990 114.554 0.155 0.000 2.882 183 T HA 0.590 4.945 4.350 0.008 0.000 0.287 183 T C -0.367 174.346 174.700 0.022 0.000 0.992 183 T CA -0.545 61.630 62.100 0.125 0.000 1.076 183 T CB 1.107 70.080 68.868 0.175 0.000 0.961 183 T HN 0.595 nan 8.240 nan 0.000 0.490 184 C N 2.763 121.990 119.300 -0.122 0.000 2.547 184 C HA 0.902 5.367 4.460 0.008 0.000 0.313 184 C C -0.495 174.509 174.990 0.024 0.000 1.191 184 C CA -0.615 58.263 59.018 -0.234 0.000 1.474 184 C CB 1.218 28.292 27.740 -1.111 0.000 2.081 184 C HN 1.113 nan 8.230 nan 0.000 0.476 185 D N 0.159 120.848 120.400 0.482 0.000 2.622 185 D HA 0.361 5.005 4.640 0.008 0.000 0.255 185 D C -1.450 175.281 176.300 0.719 0.000 1.246 185 D CA 0.069 54.492 54.000 0.705 0.000 0.795 185 D CB 1.382 42.453 40.800 0.451 0.000 1.369 185 D HN 0.616 nan 8.370 nan 0.000 0.425 186 D N 1.012 121.697 120.400 0.476 0.000 2.956 186 D HA -0.268 4.376 4.640 0.008 0.000 0.240 186 D C -0.986 175.396 176.300 0.136 0.000 1.141 186 D CA 0.533 54.667 54.000 0.224 0.000 0.820 186 D CB -1.403 39.491 40.800 0.157 0.000 0.988 186 D HN 0.285 nan 8.370 nan 0.000 0.417 187 Y N 1.515 121.659 120.300 -0.260 0.000 2.496 187 Y HA 0.179 4.733 4.550 0.007 0.000 0.334 187 Y C 0.601 176.263 175.900 -0.396 0.000 1.080 187 Y CA -0.540 57.106 58.100 -0.757 0.000 1.355 187 Y CB 0.472 38.117 38.460 -1.358 0.000 1.193 187 Y HN 0.066 nan 8.280 nan 0.000 0.523 188 N N 5.624 123.844 118.700 -0.799 0.000 2.469 188 N HA 0.047 4.792 4.740 0.008 0.000 0.239 188 N C 0.376 175.352 175.510 -0.889 0.000 1.053 188 N CA 0.090 52.784 53.050 -0.593 0.000 0.937 188 N CB 0.402 38.674 38.487 -0.359 0.000 1.163 188 N HN 0.840 nan 8.380 nan 0.000 0.509 189 E N 2.290 122.110 120.200 -0.634 0.000 2.160 189 E HA -0.232 4.123 4.350 0.008 0.000 0.195 189 E C 1.301 177.748 176.600 -0.256 0.000 0.991 189 E CA 0.938 57.094 56.400 -0.406 0.000 0.810 189 E CB 0.265 29.910 29.700 -0.091 0.000 0.742 189 E HN 0.615 nan 8.360 nan 0.000 0.466 190 K N 0.639 120.908 120.400 -0.218 0.000 2.032 190 K HA -0.154 4.171 4.320 0.008 0.000 0.209 190 K C 2.093 178.613 176.600 -0.134 0.000 1.048 190 K CA 1.946 58.151 56.287 -0.137 0.000 0.927 190 K CB -0.021 32.411 32.500 -0.113 0.000 0.712 190 K HN 0.215 nan 8.250 nan 0.000 0.441 191 T N -3.984 110.460 114.554 -0.183 0.000 3.040 191 T HA 0.229 4.584 4.350 0.008 0.000 0.250 191 T C 1.027 175.634 174.700 -0.155 0.000 1.058 191 T CA 0.369 62.387 62.100 -0.137 0.000 0.988 191 T CB 0.622 69.421 68.868 -0.115 0.000 0.993 191 T HN 0.384 nan 8.240 nan 0.000 0.519 192 G N 0.752 109.366 108.800 -0.311 0.000 2.198 192 G HA2 -0.147 3.817 3.960 0.008 0.000 0.257 192 G HA3 -0.147 3.817 3.960 0.008 0.000 0.257 192 G C -0.064 174.709 174.900 -0.211 0.000 1.042 192 G CA 0.144 45.086 45.100 -0.262 0.000 0.791 192 G HN 0.997 nan 8.290 nan 0.000 0.502 193 V N -0.318 119.353 119.914 -0.404 0.000 2.680 193 V HA 0.808 4.933 4.120 0.008 0.000 0.309 193 V C -0.440 175.528 176.094 -0.210 0.000 1.052 193 V CA -1.591 60.623 62.300 -0.144 0.000 0.908 193 V CB 1.123 32.917 31.823 -0.048 0.000 1.001 193 V HN 0.324 nan 8.190 nan 0.000 0.431 194 W N 5.212 126.599 121.300 0.144 0.000 2.437 194 W HA 0.422 5.089 4.660 0.012 0.000 0.312 194 W C 1.416 177.998 176.519 0.104 0.000 1.242 194 W CA -0.299 57.161 57.345 0.192 0.000 1.340 194 W CB 0.769 30.377 29.460 0.247 0.000 1.327 194 W HN 0.658 nan 8.180 nan 0.000 0.476 195 E N 2.355 122.682 120.200 0.210 0.000 2.097 195 E HA -0.180 4.175 4.350 0.008 0.000 0.196 195 E C 0.073 176.781 176.600 0.181 0.000 1.000 195 E CA 1.368 57.852 56.400 0.140 0.000 0.804 195 E CB 0.031 29.781 29.700 0.084 0.000 0.740 195 E HN 0.428 nan 8.360 nan 0.000 0.454 196 K N 1.088 121.641 120.400 0.255 0.000 2.316 196 K HA 0.375 4.700 4.320 0.008 0.000 0.267 196 K C -0.284 176.457 176.600 0.235 0.000 1.025 196 K CA -0.169 56.247 56.287 0.214 0.000 0.896 196 K CB 1.512 34.134 32.500 0.203 0.000 1.124 196 K HN -0.134 nan 8.250 nan 0.000 0.451 197 R N 2.464 123.069 120.500 0.176 0.000 2.513 197 R HA 0.353 4.698 4.340 0.008 0.000 0.301 197 R C -0.671 175.693 176.300 0.107 0.000 0.968 197 R CA -0.970 55.220 56.100 0.150 0.000 0.872 197 R CB 1.540 31.931 30.300 0.152 0.000 1.177 197 R HN 0.201 nan 8.270 nan 0.000 0.444 198 K N 3.360 123.831 120.400 0.119 0.000 2.316 198 K HA 0.536 4.860 4.320 0.008 0.000 0.251 198 K C -0.389 176.277 176.600 0.109 0.000 0.934 198 K CA -0.641 55.694 56.287 0.079 0.000 0.802 198 K CB 2.431 34.996 32.500 0.109 0.000 1.171 198 K HN 0.479 nan 8.250 nan 0.000 0.426 199 I N 1.925 122.473 120.570 -0.036 0.000 2.493 199 I HA 0.443 4.618 4.170 0.008 0.000 0.298 199 I C -0.825 175.185 176.117 -0.179 0.000 0.998 199 I CA -0.939 60.364 61.300 0.005 0.000 1.137 199 I CB 0.995 38.978 38.000 -0.028 0.000 1.310 199 I HN 0.306 nan 8.210 nan 0.000 0.445 200 F N 4.532 124.412 119.950 -0.115 0.000 2.539 200 F HA 0.464 4.988 4.527 -0.004 0.000 0.328 200 F C -0.308 175.409 175.800 -0.139 0.000 1.148 200 F CA -0.815 57.105 58.000 -0.134 0.000 0.940 200 F CB 1.772 40.657 39.000 -0.193 0.000 1.194 200 F HN -0.055 nan 8.300 nan 0.000 0.438 201 V N 3.180 123.103 119.914 0.015 0.000 2.398 201 V HA 0.848 4.972 4.120 0.008 0.000 0.286 201 V C -0.142 175.939 176.094 -0.020 0.000 1.026 201 V CA -0.740 61.546 62.300 -0.024 0.000 0.868 201 V CB 1.334 33.136 31.823 -0.034 0.000 0.982 201 V HN 0.859 nan 8.190 nan 0.000 0.443 202 A N 3.070 125.860 122.820 -0.050 0.000 2.355 202 A HA 0.782 5.106 4.320 0.008 0.000 0.317 202 A C -0.196 177.426 177.584 0.062 0.000 1.094 202 A CA -0.535 51.497 52.037 -0.008 0.000 0.764 202 A CB 1.825 20.803 19.000 -0.036 0.000 1.230 202 A HN 0.704 nan 8.150 nan 0.000 0.448 203 T N 0.899 115.517 114.554 0.107 0.000 2.829 203 T HA 0.371 4.726 4.350 0.008 0.000 0.282 203 T C 0.069 174.872 174.700 0.173 0.000 0.990 203 T CA -0.395 61.789 62.100 0.141 0.000 1.028 203 T CB 0.505 69.408 68.868 0.059 0.000 0.951 203 T HN 0.752 nan 8.240 nan 0.000 0.460 204 E N 3.154 123.457 120.200 0.173 0.000 2.452 204 E HA 0.204 4.558 4.350 0.008 0.000 0.261 204 E C -0.897 175.622 176.600 -0.135 0.000 0.987 204 E CA -0.290 56.016 56.400 -0.156 0.000 0.926 204 E CB 0.530 30.100 29.700 -0.215 0.000 0.934 204 E HN 0.393 nan 8.360 nan 0.000 0.452 205 V N 6.552 126.343 119.914 -0.205 0.000 2.435 205 V HA 0.159 4.284 4.120 0.008 0.000 0.290 205 V C -0.083 175.942 176.094 -0.115 0.000 1.030 205 V CA -0.858 61.368 62.300 -0.123 0.000 0.881 205 V CB 1.413 33.170 31.823 -0.110 0.000 0.983 205 V HN 0.838 nan 8.190 nan 0.000 0.445 206 K N 0.000 120.358 120.400 -0.070 0.000 2.780 206 K HA 0.000 4.325 4.320 0.008 0.000 0.191 206 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 206 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543