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 2f1m_1_D DATA FIRST_RESID 54 DATA SEQUENCE TELPGRTSAY RIAEVRPQVS GIILKRNFKE GSDIEAGVSL YQIDPATYQA DATA SEQUENCE TYDSAKGDLA KAQAAANIAQ LTVNRYQKLL GTQYISKQEY DQALADAQQA DATA SEQUENCE NAAVTAAKAA VETARINLAY TKVTSPISGR IGKSNVTEGA LVQNGQATAL DATA SEQUENCE ATVQQLDPIY VDVTQSXXXX XXXXXXXXXX XXXXXXGKAK VSLITSDGIK DATA SEQUENCE FPQDGTLEFS DVTVDQTTGS ITLRAIFPNP DHTXXPGXFV RARL 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 54 T HA 0.000 nan 4.350 nan 0.000 0.228 54 T C 0.000 174.732 174.700 0.053 0.000 1.109 54 T CA 0.000 62.127 62.100 0.045 0.000 1.349 54 T CB 0.000 68.897 68.868 0.048 0.000 0.612 55 E N 1.892 122.122 120.200 0.049 0.000 2.299 55 E HA 0.765 5.115 4.350 0.000 0.000 0.265 55 E C -1.037 175.593 176.600 0.050 0.000 0.911 55 E CA -1.067 55.365 56.400 0.053 0.000 0.789 55 E CB 2.399 32.127 29.700 0.046 0.000 1.246 55 E HN 0.370 nan 8.360 nan 0.000 0.427 56 L N 1.973 123.227 121.223 0.052 0.000 2.409 56 L HA 0.378 4.718 4.340 0.000 0.000 0.272 56 L C -2.535 174.360 176.870 0.042 0.000 0.980 56 L CA -2.232 52.636 54.840 0.046 0.000 0.826 56 L CB 2.078 44.166 42.059 0.048 0.000 1.268 56 L HN 0.224 nan 8.230 nan 0.000 0.407 57 P HA 0.160 nan 4.420 nan 0.000 0.273 57 P C -0.103 177.229 177.300 0.054 0.000 1.319 57 P CA 0.041 63.174 63.100 0.055 0.000 0.885 57 P CB 0.804 32.539 31.700 0.057 0.000 1.015 58 G N 2.771 111.595 108.800 0.039 0.000 2.667 58 G HA2 0.730 4.690 3.960 0.000 0.000 0.310 58 G HA3 0.730 4.690 3.960 0.000 0.000 0.310 58 G C -1.228 173.645 174.900 -0.044 0.000 1.259 58 G CA -0.746 44.353 45.100 -0.002 0.000 1.019 58 G HN 0.421 nan 8.290 nan 0.000 0.496 59 R N -0.849 119.571 120.500 -0.133 0.000 2.651 59 R HA 0.496 4.836 4.340 0.000 0.000 0.278 59 R C -1.231 174.933 176.300 -0.228 0.000 1.010 59 R CA -0.488 55.430 56.100 -0.303 0.000 0.896 59 R CB 1.995 32.019 30.300 -0.460 0.000 1.211 59 R HN 0.494 nan 8.270 nan 0.000 0.456 60 T N 2.226 116.624 114.554 -0.259 0.000 2.771 60 T HA 0.275 4.625 4.350 0.000 0.000 0.291 60 T C -0.440 174.182 174.700 -0.129 0.000 0.954 60 T CA -0.085 61.909 62.100 -0.176 0.000 1.045 60 T CB 0.836 69.576 68.868 -0.212 0.000 0.917 60 T HN 0.615 nan 8.240 nan 0.000 0.484 61 S N 2.438 118.120 115.700 -0.029 0.000 2.566 61 S HA 0.831 5.301 4.470 0.000 0.000 0.298 61 S C -0.048 174.595 174.600 0.073 0.000 1.083 61 S CA -1.044 57.162 58.200 0.009 0.000 0.978 61 S CB 1.606 64.820 63.200 0.024 0.000 1.073 61 S HN 0.851 nan 8.310 nan 0.000 0.491 62 A N 1.339 124.183 122.820 0.040 0.000 2.425 62 A HA 0.380 4.700 4.320 0.000 0.000 0.242 62 A C 0.483 178.115 177.584 0.080 0.000 1.077 62 A CA -0.278 51.778 52.037 0.031 0.000 0.781 62 A CB -0.412 18.587 19.000 -0.001 0.000 1.020 62 A HN 1.109 nan 8.150 nan 0.000 0.494 63 Y N 1.368 121.576 120.300 -0.153 0.000 2.184 63 Y HA 0.061 4.611 4.550 0.000 0.000 0.290 63 Y C 1.052 176.913 175.900 -0.065 0.000 1.129 63 Y CA 1.868 59.811 58.100 -0.262 0.000 1.144 63 Y CB 0.121 38.366 38.460 -0.358 0.000 0.995 63 Y HN 0.644 nan 8.280 nan 0.000 0.513 64 R N -0.064 120.438 120.500 0.003 0.000 2.651 64 R HA 0.534 4.874 4.340 0.000 0.000 0.278 64 R C -1.839 174.449 176.300 -0.021 0.000 1.010 64 R CA -0.644 55.431 56.100 -0.042 0.000 0.896 64 R CB 2.241 32.533 30.300 -0.013 0.000 1.211 64 R HN -0.002 nan 8.270 nan 0.000 0.456 65 I N 1.472 122.023 120.570 -0.032 0.000 2.545 65 I HA 0.645 4.815 4.170 0.000 0.000 0.292 65 I C -0.735 175.363 176.117 -0.032 0.000 1.040 65 I CA -0.752 60.529 61.300 -0.031 0.000 1.068 65 I CB 2.258 40.241 38.000 -0.029 0.000 1.251 65 I HN 0.666 nan 8.210 nan 0.000 0.424 66 A N 4.999 127.798 122.820 -0.034 0.000 2.422 66 A HA 0.650 4.970 4.320 0.000 0.000 0.302 66 A C -0.971 176.593 177.584 -0.033 0.000 1.041 66 A CA -0.582 51.436 52.037 -0.032 0.000 0.708 66 A CB 1.282 20.264 19.000 -0.031 0.000 1.257 66 A HN 0.717 nan 8.150 nan 0.000 0.414 67 E N 0.665 120.849 120.200 -0.026 0.000 2.301 67 E HA 0.450 4.800 4.350 0.000 0.000 0.275 67 E C -0.868 175.723 176.600 -0.016 0.000 1.030 67 E CA -0.522 55.866 56.400 -0.021 0.000 0.852 67 E CB 1.809 31.497 29.700 -0.020 0.000 1.060 67 E HN 0.382 nan 8.360 nan 0.000 0.401 68 V N 4.469 124.383 119.914 0.001 0.000 2.364 68 V HA 0.334 4.454 4.120 0.000 0.000 0.272 68 V C 0.019 176.123 176.094 0.016 0.000 1.036 68 V CA -0.272 62.045 62.300 0.029 0.000 0.880 68 V CB 0.595 32.471 31.823 0.087 0.000 0.991 68 V HN 0.583 nan 8.190 nan 0.000 0.460 69 R N 5.531 126.022 120.500 -0.015 0.000 2.686 69 R HA 0.555 4.895 4.340 0.000 0.000 0.283 69 R C -2.814 173.432 176.300 -0.090 0.000 0.978 69 R CA -1.726 54.339 56.100 -0.059 0.000 0.897 69 R CB 2.747 33.006 30.300 -0.068 0.000 1.192 69 R HN 0.443 nan 8.270 nan 0.000 0.457 70 P HA 0.148 nan 4.420 nan 0.000 0.284 70 P C -0.806 176.366 177.300 -0.214 0.000 1.253 70 P CA -0.347 62.670 63.100 -0.139 0.000 0.800 70 P CB 1.228 32.855 31.700 -0.122 0.000 0.961 71 Q N 0.414 120.004 119.800 -0.351 0.000 2.198 71 Q HA 0.338 4.678 4.340 0.000 0.000 0.209 71 Q C -0.235 175.547 176.000 -0.365 0.000 0.848 71 Q CA -0.111 55.360 55.803 -0.552 0.000 0.974 71 Q CB 1.059 29.025 28.738 -1.288 0.000 1.115 71 Q HN 0.212 nan 8.270 nan 0.000 0.494 72 V N -0.074 119.721 119.914 -0.197 0.000 2.969 72 V HA 0.310 4.430 4.120 0.000 0.000 0.304 72 V C -0.996 175.076 176.094 -0.037 0.000 1.192 72 V CA -0.566 61.674 62.300 -0.100 0.000 0.962 72 V CB 2.595 34.303 31.823 -0.193 0.000 1.045 72 V HN 0.058 nan 8.190 nan 0.000 0.428 73 S N 2.838 118.580 115.700 0.069 0.000 2.610 73 S HA 0.945 5.415 4.470 0.000 0.000 0.273 73 S C 0.284 174.983 174.600 0.165 0.000 1.274 73 S CA 0.360 58.612 58.200 0.086 0.000 1.023 73 S CB 1.470 64.720 63.200 0.083 0.000 0.962 73 S HN 1.635 nan 8.310 nan 0.000 0.523 74 G N 0.481 109.341 108.800 0.102 0.000 2.352 74 G HA2 0.297 4.257 3.960 0.000 0.000 0.283 74 G HA3 0.297 4.257 3.960 0.000 0.000 0.283 74 G C -1.983 172.953 174.900 0.059 0.000 1.308 74 G CA -0.981 44.190 45.100 0.119 0.000 0.892 74 G HN 0.540 nan 8.290 nan 0.000 0.504 75 I N 1.168 121.774 120.570 0.061 0.000 2.353 75 I HA 0.381 4.551 4.170 0.000 0.000 0.293 75 I C 0.501 176.641 176.117 0.038 0.000 0.992 75 I CA -0.805 60.517 61.300 0.035 0.000 1.268 75 I CB 1.596 39.615 38.000 0.032 0.000 1.387 75 I HN 0.298 nan 8.210 nan 0.000 0.478 76 I N 7.217 127.798 120.570 0.019 0.000 2.494 76 I HA -0.046 4.124 4.170 0.000 0.000 0.289 76 I C 1.072 177.221 176.117 0.054 0.000 1.106 76 I CA 0.269 61.591 61.300 0.037 0.000 1.369 76 I CB 0.310 38.319 38.000 0.016 0.000 1.410 76 I HN 0.624 nan 8.210 nan 0.000 0.523 77 L N 7.633 128.895 121.223 0.066 0.000 2.127 77 L HA 0.063 4.403 4.340 0.000 0.000 0.203 77 L C 0.712 177.612 176.870 0.051 0.000 1.080 77 L CA 1.644 56.516 54.840 0.053 0.000 0.768 77 L CB -0.026 42.065 42.059 0.054 0.000 0.924 77 L HN 0.536 nan 8.230 nan 0.000 0.444 78 K N -1.155 119.288 120.400 0.070 0.000 2.546 78 K HA 0.366 4.686 4.320 0.000 0.000 0.264 78 K C -1.098 175.541 176.600 0.065 0.000 0.937 78 K CA -0.748 55.566 56.287 0.046 0.000 0.833 78 K CB 2.536 35.047 32.500 0.020 0.000 1.378 78 K HN -0.192 nan 8.250 nan 0.000 0.432 79 R N 1.426 121.909 120.500 -0.028 0.000 2.346 79 R HA 0.273 4.613 4.340 0.000 0.000 0.311 79 R C -0.393 175.749 176.300 -0.263 0.000 0.983 79 R CA -0.101 55.870 56.100 -0.215 0.000 0.880 79 R CB 0.607 30.686 30.300 -0.368 0.000 1.100 79 R HN 0.707 nan 8.270 nan 0.000 0.453 80 N N 2.857 121.416 118.700 -0.236 0.000 2.205 80 N HA 0.111 4.851 4.740 0.000 0.000 0.201 80 N C -1.077 174.415 175.510 -0.029 0.000 1.128 80 N CA -0.246 52.750 53.050 -0.091 0.000 0.867 80 N CB 0.407 38.889 38.487 -0.008 0.000 0.996 80 N HN 0.374 nan 8.380 nan 0.000 0.503 81 F N -0.893 118.961 119.950 -0.160 0.000 2.538 81 F HA 0.649 5.176 4.527 0.000 0.000 0.325 81 F C -0.184 175.563 175.800 -0.088 0.000 1.066 81 F CA -1.399 56.529 58.000 -0.121 0.000 0.946 81 F CB 0.939 39.849 39.000 -0.149 0.000 1.199 81 F HN -0.431 nan 8.300 nan 0.000 0.473 82 K N 2.055 122.513 120.400 0.097 0.000 2.174 82 K HA 0.188 4.508 4.320 0.000 0.000 0.275 82 K C -0.393 176.341 176.600 0.223 0.000 1.015 82 K CA -0.333 55.983 56.287 0.049 0.000 0.933 82 K CB 1.112 33.633 32.500 0.035 0.000 1.025 82 K HN 0.823 nan 8.250 nan 0.000 0.463 83 E N 0.215 120.504 120.200 0.150 0.000 2.344 83 E HA 0.242 4.592 4.350 0.000 0.000 0.270 83 E C 0.659 177.337 176.600 0.131 0.000 1.021 83 E CA 0.050 56.582 56.400 0.219 0.000 0.887 83 E CB 0.263 30.046 29.700 0.138 0.000 0.997 83 E HN 0.792 nan 8.360 nan 0.000 0.429 84 G N 2.657 111.524 108.800 0.111 0.000 2.157 84 G HA2 -0.309 3.651 3.960 0.000 0.000 0.239 84 G HA3 -0.309 3.651 3.960 0.000 0.000 0.239 84 G C 0.309 175.237 174.900 0.047 0.000 0.982 84 G CA 0.276 45.410 45.100 0.056 0.000 0.650 84 G HN 0.694 nan 8.290 nan 0.000 0.527 85 S N -0.345 115.394 115.700 0.065 0.000 2.687 85 S HA 0.663 5.133 4.470 0.000 0.000 0.283 85 S C -0.435 174.175 174.600 0.017 0.000 1.170 85 S CA -0.642 57.589 58.200 0.052 0.000 1.008 85 S CB 2.142 65.389 63.200 0.078 0.000 1.026 85 S HN 0.118 nan 8.310 nan 0.000 0.541 86 D N 0.966 121.383 120.400 0.028 0.000 2.264 86 D HA 0.422 5.062 4.640 0.000 0.000 0.250 86 D C -0.453 175.848 176.300 0.002 0.000 1.113 86 D CA -0.005 54.005 54.000 0.018 0.000 0.871 86 D CB 0.891 41.739 40.800 0.080 0.000 1.167 86 D HN 0.329 nan 8.370 nan 0.000 0.447 87 I N 1.793 122.344 120.570 -0.032 0.000 2.646 87 I HA 0.198 4.368 4.170 0.000 0.000 0.299 87 I C -0.075 176.021 176.117 -0.034 0.000 1.036 87 I CA -0.960 60.310 61.300 -0.051 0.000 1.074 87 I CB 1.971 39.892 38.000 -0.132 0.000 1.258 87 I HN 0.212 nan 8.210 nan 0.000 0.430 88 E N 2.860 123.045 120.200 -0.024 0.000 2.179 88 E HA 0.662 5.012 4.350 0.000 0.000 0.275 88 E C -0.184 176.404 176.600 -0.020 0.000 0.945 88 E CA -0.715 55.677 56.400 -0.014 0.000 0.792 88 E CB 1.190 30.889 29.700 -0.002 0.000 1.125 88 E HN 0.621 nan 8.360 nan 0.000 0.397 89 A N 2.124 124.935 122.820 -0.014 0.000 2.565 89 A HA 0.395 4.715 4.320 0.000 0.000 0.237 89 A C 1.475 179.056 177.584 -0.005 0.000 1.053 89 A CA 0.730 52.760 52.037 -0.011 0.000 0.755 89 A CB -0.757 18.241 19.000 -0.004 0.000 0.980 89 A HN 1.055 nan 8.150 nan 0.000 0.506 90 G N 0.938 109.736 108.800 -0.002 0.000 2.205 90 G HA2 -0.210 3.750 3.960 0.000 0.000 0.261 90 G HA3 -0.210 3.750 3.960 0.000 0.000 0.261 90 G C 0.378 175.281 174.900 0.005 0.000 0.980 90 G CA 0.244 45.347 45.100 0.004 0.000 0.632 90 G HN 1.459 nan 8.290 nan 0.000 0.533 91 V N 1.327 121.241 119.914 0.000 0.000 2.715 91 V HA 0.457 4.577 4.120 0.000 0.000 0.299 91 V C 1.337 177.438 176.094 0.012 0.000 1.054 91 V CA 0.631 62.934 62.300 0.004 0.000 1.077 91 V CB 1.635 33.457 31.823 -0.001 0.000 0.972 91 V HN 0.414 nan 8.190 nan 0.000 0.484 92 S N 3.874 119.588 115.700 0.023 0.000 2.466 92 S HA 0.240 4.710 4.470 0.000 0.000 0.286 92 S C 0.934 175.561 174.600 0.045 0.000 1.221 92 S CA -0.381 57.843 58.200 0.041 0.000 1.091 92 S CB -0.110 63.114 63.200 0.039 0.000 0.956 92 S HN 0.567 nan 8.310 nan 0.000 0.501 93 L N 4.720 125.975 121.223 0.054 0.000 2.221 93 L HA 0.263 4.603 4.340 0.000 0.000 0.202 93 L C -0.377 176.444 176.870 -0.081 0.000 1.074 93 L CA 0.471 55.327 54.840 0.027 0.000 0.795 93 L CB -0.023 41.980 42.059 -0.094 0.000 0.960 93 L HN 0.576 nan 8.230 nan 0.000 0.458 94 Y N -0.810 119.589 120.300 0.165 0.000 2.462 94 Y HA 0.487 5.037 4.550 0.000 0.000 0.346 94 Y C -0.276 175.660 175.900 0.061 0.000 0.976 94 Y CA -1.047 57.118 58.100 0.108 0.000 1.044 94 Y CB 1.664 40.187 38.460 0.104 0.000 1.230 94 Y HN -0.144 nan 8.280 nan 0.000 0.455 95 Q N 3.072 122.990 119.800 0.197 0.000 2.340 95 Q HA 0.503 4.843 4.340 0.000 0.000 0.259 95 Q C -1.328 174.738 176.000 0.111 0.000 0.964 95 Q CA -0.141 55.734 55.803 0.121 0.000 0.900 95 Q CB 0.630 29.415 28.738 0.078 0.000 1.228 95 Q HN 0.656 nan 8.270 nan 0.000 0.449 96 I N 2.619 123.240 120.570 0.085 0.000 2.519 96 I HA 0.096 4.266 4.170 0.000 0.000 0.287 96 I C 0.362 176.531 176.117 0.086 0.000 1.047 96 I CA -0.607 60.735 61.300 0.069 0.000 1.381 96 I CB 0.787 38.809 38.000 0.038 0.000 1.417 96 I HN 0.640 nan 8.210 nan 0.000 0.540 97 D N 8.743 129.202 120.400 0.098 0.000 2.554 97 D HA -0.030 4.610 4.640 0.000 0.000 0.251 97 D C -1.555 174.852 176.300 0.180 0.000 1.213 97 D CA -1.061 53.005 54.000 0.110 0.000 0.900 97 D CB 0.847 41.701 40.800 0.090 0.000 1.135 97 D HN 0.271 nan 8.370 nan 0.000 0.522 98 P HA 0.163 nan 4.420 nan 0.000 0.267 98 P C 0.783 178.205 177.300 0.203 0.000 1.289 98 P CA -0.053 63.180 63.100 0.223 0.000 0.866 98 P CB 0.474 32.245 31.700 0.118 0.000 1.309 99 A N 1.598 124.492 122.820 0.123 0.000 1.849 99 A HA -0.213 4.107 4.320 0.000 0.000 0.217 99 A C 2.388 179.996 177.584 0.039 0.000 1.202 99 A CA 3.190 55.268 52.037 0.069 0.000 0.629 99 A CB -1.999 17.024 19.000 0.039 0.000 0.834 99 A HN 0.369 nan 8.150 nan 0.000 0.447 100 T N -3.116 111.415 114.554 -0.039 0.000 2.720 100 T HA -0.234 4.116 4.350 0.000 0.000 0.268 100 T C 1.765 176.377 174.700 -0.148 0.000 1.037 100 T CA 1.812 63.824 62.100 -0.148 0.000 1.144 100 T CB -0.695 67.997 68.868 -0.292 0.000 0.864 100 T HN 0.442 nan 8.240 nan 0.000 0.444 101 Y N 1.708 122.034 120.300 0.044 0.000 2.181 101 Y HA -0.003 4.547 4.550 0.000 0.000 0.288 101 Y C 3.027 178.974 175.900 0.078 0.000 1.146 101 Y CA 1.281 59.412 58.100 0.051 0.000 1.164 101 Y CB -0.893 37.587 38.460 0.034 0.000 0.982 101 Y HN 0.266 nan 8.280 nan 0.000 0.515 102 Q N 0.529 120.462 119.800 0.222 0.000 2.020 102 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 102 Q C 2.417 178.526 176.000 0.181 0.000 0.982 102 Q CA 2.045 57.964 55.803 0.195 0.000 0.838 102 Q CB -0.652 28.170 28.738 0.139 0.000 0.899 102 Q HN 0.390 nan 8.270 nan 0.000 0.423 103 A N -0.540 122.343 122.820 0.105 0.000 1.883 103 A HA -0.240 4.080 4.320 0.000 0.000 0.217 103 A C 2.322 179.945 177.584 0.065 0.000 1.186 103 A CA 2.230 54.305 52.037 0.063 0.000 0.624 103 A CB -1.324 17.690 19.000 0.023 0.000 0.822 103 A HN 0.552 nan 8.150 nan 0.000 0.444 104 T N -1.354 113.245 114.554 0.074 0.000 2.607 104 T HA -0.244 4.106 4.350 0.000 0.000 0.267 104 T C 1.785 176.560 174.700 0.125 0.000 1.049 104 T CA 1.871 64.019 62.100 0.081 0.000 1.162 104 T CB -0.598 68.323 68.868 0.087 0.000 0.863 104 T HN 0.552 nan 8.240 nan 0.000 0.424 105 Y N 2.375 122.704 120.300 0.048 0.000 2.053 105 Y HA -0.261 4.289 4.550 0.000 0.000 0.277 105 Y C 2.127 178.041 175.900 0.024 0.000 1.159 105 Y CA 1.912 60.035 58.100 0.039 0.000 1.125 105 Y CB -0.879 37.610 38.460 0.048 0.000 0.969 105 Y HN 0.180 nan 8.280 nan 0.000 0.492 106 D N -0.708 119.664 120.400 -0.047 0.000 2.133 106 D HA -0.235 4.405 4.640 0.000 0.000 0.192 106 D C 2.515 178.739 176.300 -0.125 0.000 1.001 106 D CA 1.909 55.829 54.000 -0.134 0.000 0.844 106 D CB -0.661 40.131 40.800 -0.013 0.000 0.944 106 D HN 0.342 nan 8.370 nan 0.000 0.447 107 S N -0.831 114.837 115.700 -0.054 0.000 2.359 107 S HA -0.170 4.300 4.470 0.000 0.000 0.224 107 S C 2.005 176.571 174.600 -0.055 0.000 1.035 107 S CA 1.417 59.593 58.200 -0.039 0.000 1.018 107 S CB -0.367 62.827 63.200 -0.010 0.000 0.876 107 S HN 0.320 nan 8.310 nan 0.000 0.448 108 A N 1.910 124.696 122.820 -0.057 0.000 1.972 108 A HA -0.144 4.176 4.320 0.000 0.000 0.219 108 A C 1.954 179.483 177.584 -0.092 0.000 1.169 108 A CA 1.838 53.845 52.037 -0.050 0.000 0.635 108 A CB -0.491 18.506 19.000 -0.004 0.000 0.810 108 A HN 0.778 nan 8.150 nan 0.000 0.446 109 K N -1.052 119.244 120.400 -0.174 0.000 2.379 109 K HA 0.180 4.500 4.320 0.000 0.000 0.194 109 K C 1.672 178.202 176.600 -0.117 0.000 1.031 109 K CA 0.797 56.981 56.287 -0.172 0.000 1.037 109 K CB -0.241 32.093 32.500 -0.278 0.000 0.824 109 K HN 0.205 nan 8.250 nan 0.000 0.516 110 G N 1.929 110.669 108.800 -0.100 0.000 2.403 110 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 110 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 110 G C 0.939 175.810 174.900 -0.049 0.000 1.154 110 G CA 0.682 45.742 45.100 -0.065 0.000 0.784 110 G HN 0.236 nan 8.290 nan 0.000 0.538 111 D N 0.144 120.516 120.400 -0.047 0.000 2.178 111 D HA -0.069 4.571 4.640 0.000 0.000 0.202 111 D C 2.354 178.635 176.300 -0.032 0.000 0.974 111 D CA 0.398 54.379 54.000 -0.033 0.000 0.841 111 D CB -0.147 40.638 40.800 -0.026 0.000 0.953 111 D HN 0.271 nan 8.370 nan 0.000 0.478 112 L N 1.140 122.339 121.223 -0.039 0.000 2.027 112 L HA -0.002 4.338 4.340 0.000 0.000 0.206 112 L C 2.163 179.014 176.870 -0.031 0.000 1.074 112 L CA 1.729 56.549 54.840 -0.033 0.000 0.745 112 L CB -0.913 41.123 42.059 -0.037 0.000 0.898 112 L HN -0.033 nan 8.230 nan 0.000 0.433 113 A N -0.402 122.396 122.820 -0.038 0.000 1.917 113 A HA -0.263 4.057 4.320 0.000 0.000 0.219 113 A C 2.332 179.900 177.584 -0.026 0.000 1.182 113 A CA 2.229 54.247 52.037 -0.032 0.000 0.633 113 A CB -0.579 18.399 19.000 -0.036 0.000 0.819 113 A HN 0.553 nan 8.150 nan 0.000 0.448 114 K N -0.684 119.701 120.400 -0.026 0.000 2.167 114 K HA 0.083 4.403 4.320 0.000 0.000 0.203 114 K C 2.332 178.920 176.600 -0.020 0.000 1.052 114 K CA 0.824 57.098 56.287 -0.022 0.000 0.956 114 K CB -0.250 32.237 32.500 -0.021 0.000 0.735 114 K HN 0.447 nan 8.250 nan 0.000 0.451 115 A N 2.473 125.281 122.820 -0.021 0.000 1.877 115 A HA -0.227 4.093 4.320 0.000 0.000 0.216 115 A C 2.140 179.712 177.584 -0.020 0.000 1.186 115 A CA 1.560 53.585 52.037 -0.019 0.000 0.620 115 A CB -0.576 18.413 19.000 -0.018 0.000 0.822 115 A HN 0.466 nan 8.150 nan 0.000 0.443 116 Q N -0.855 118.933 119.800 -0.020 0.000 2.436 116 Q HA 0.181 4.521 4.340 0.000 0.000 0.209 116 Q C 1.782 177.770 176.000 -0.019 0.000 0.965 116 Q CA 1.023 56.815 55.803 -0.019 0.000 0.910 116 Q CB -0.322 28.405 28.738 -0.018 0.000 0.980 116 Q HN 0.512 nan 8.270 nan 0.000 0.491 117 A N 1.539 124.347 122.820 -0.019 0.000 1.898 117 A HA 0.167 4.487 4.320 0.000 0.000 0.214 117 A C 2.391 179.963 177.584 -0.020 0.000 1.183 117 A CA 1.149 53.175 52.037 -0.019 0.000 0.622 117 A CB -0.671 18.318 19.000 -0.018 0.000 0.824 117 A HN 0.494 nan 8.150 nan 0.000 0.444 118 A N 0.155 122.963 122.820 -0.021 0.000 1.877 118 A HA 0.157 4.477 4.320 0.000 0.000 0.216 118 A C 2.503 180.070 177.584 -0.028 0.000 1.186 118 A CA 2.087 54.110 52.037 -0.023 0.000 0.620 118 A CB -1.075 17.912 19.000 -0.021 0.000 0.822 118 A HN 1.043 nan 8.150 nan 0.000 0.443 119 A N -0.030 122.774 122.820 -0.027 0.000 1.940 119 A HA -0.233 4.087 4.320 0.000 0.000 0.219 119 A C 2.093 179.657 177.584 -0.032 0.000 1.176 119 A CA 1.812 53.831 52.037 -0.030 0.000 0.631 119 A CB -0.721 18.264 19.000 -0.025 0.000 0.814 119 A HN 0.667 nan 8.150 nan 0.000 0.446 120 N N -0.050 118.633 118.700 -0.028 0.000 2.080 120 N HA -0.118 4.622 4.740 0.000 0.000 0.189 120 N C 1.736 177.227 175.510 -0.033 0.000 1.036 120 N CA 1.569 54.603 53.050 -0.027 0.000 0.846 120 N CB -0.164 38.310 38.487 -0.021 0.000 1.015 120 N HN 0.333 nan 8.380 nan 0.000 0.423 121 I N 1.773 122.325 120.570 -0.031 0.000 2.248 121 I HA -0.234 3.936 4.170 0.000 0.000 0.248 121 I C 2.390 178.477 176.117 -0.050 0.000 1.107 121 I CA 1.059 62.338 61.300 -0.034 0.000 1.373 121 I CB -1.445 36.539 38.000 -0.026 0.000 1.055 121 I HN 0.141 nan 8.210 nan 0.000 0.418 122 A N -0.349 122.438 122.820 -0.054 0.000 2.016 122 A HA -0.190 4.130 4.320 0.000 0.000 0.217 122 A C 2.217 179.744 177.584 -0.094 0.000 1.162 122 A CA 1.121 53.113 52.037 -0.076 0.000 0.662 122 A CB -0.376 18.585 19.000 -0.065 0.000 0.812 122 A HN 0.385 nan 8.150 nan 0.000 0.450 123 Q N -0.089 119.669 119.800 -0.070 0.000 2.187 123 Q HA 0.092 4.432 4.340 0.000 0.000 0.199 123 Q C 1.729 177.689 176.000 -0.067 0.000 0.957 123 Q CA 1.200 56.965 55.803 -0.065 0.000 0.857 123 Q CB -0.469 28.244 28.738 -0.042 0.000 0.929 123 Q HN 0.635 nan 8.270 nan 0.000 0.453 124 L N -0.070 121.117 121.223 -0.061 0.000 2.093 124 L HA -0.103 4.237 4.340 0.000 0.000 0.208 124 L C 2.289 179.108 176.870 -0.085 0.000 1.085 124 L CA 1.667 56.476 54.840 -0.052 0.000 0.755 124 L CB -0.618 41.420 42.059 -0.035 0.000 0.904 124 L HN 0.376 nan 8.230 nan 0.000 0.435 125 T N -3.793 110.675 114.554 -0.143 0.000 3.085 125 T HA -0.008 4.342 4.350 0.000 0.000 0.263 125 T C 1.658 176.056 174.700 -0.504 0.000 1.127 125 T CA 0.531 62.468 62.100 -0.272 0.000 1.103 125 T CB -0.081 68.632 68.868 -0.259 0.000 0.921 125 T HN 0.052 nan 8.240 nan 0.000 0.510 126 V N 2.238 121.974 119.914 -0.297 0.000 2.346 126 V HA -0.080 4.040 4.120 0.000 0.000 0.244 126 V C 2.706 178.782 176.094 -0.031 0.000 1.037 126 V CA 1.657 63.830 62.300 -0.211 0.000 1.029 126 V CB -0.764 30.981 31.823 -0.130 0.000 0.663 126 V HN 0.432 nan 8.190 nan 0.000 0.454 127 N N 0.507 119.197 118.700 -0.017 0.000 2.036 127 N HA -0.213 4.527 4.740 0.000 0.000 0.195 127 N C 1.910 177.468 175.510 0.080 0.000 1.037 127 N CA 1.647 54.720 53.050 0.038 0.000 0.855 127 N CB -0.466 38.030 38.487 0.015 0.000 1.033 127 N HN 0.344 nan 8.380 nan 0.000 0.423 128 R N -0.344 120.200 120.500 0.073 0.000 2.133 128 R HA -0.181 4.159 4.340 0.000 0.000 0.245 128 R C 1.971 178.456 176.300 0.309 0.000 1.137 128 R CA 1.703 57.903 56.100 0.166 0.000 0.947 128 R CB -0.425 29.992 30.300 0.194 0.000 0.865 128 R HN 0.323 nan 8.270 nan 0.000 0.437 129 Y N 0.443 120.803 120.300 0.099 0.000 2.224 129 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 129 Y C 2.269 178.196 175.900 0.045 0.000 1.146 129 Y CA 0.984 59.159 58.100 0.124 0.000 1.182 129 Y CB -0.673 37.958 38.460 0.284 0.000 0.983 129 Y HN 0.248 nan 8.280 nan 0.000 0.524 130 Q N 0.030 119.975 119.800 0.241 0.000 2.167 130 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 130 Q C 1.972 178.000 176.000 0.046 0.000 0.970 130 Q CA 1.202 57.058 55.803 0.089 0.000 0.855 130 Q CB -0.116 28.697 28.738 0.125 0.000 0.911 130 Q HN 0.462 nan 8.270 nan 0.000 0.438 131 K N 0.230 120.673 120.400 0.070 0.000 2.288 131 K HA -0.009 4.311 4.320 0.000 0.000 0.201 131 K C 1.236 177.851 176.600 0.025 0.000 1.048 131 K CA 0.599 56.910 56.287 0.039 0.000 0.956 131 K CB 0.255 32.779 32.500 0.040 0.000 0.746 131 K HN 0.170 nan 8.250 nan 0.000 0.461 132 L N 1.932 123.181 121.223 0.043 0.000 2.791 132 L HA 0.166 4.506 4.340 0.000 0.000 0.239 132 L C 1.585 178.456 176.870 0.002 0.000 1.203 132 L CA -0.156 54.695 54.840 0.020 0.000 1.002 132 L CB -0.113 41.962 42.059 0.025 0.000 1.295 132 L HN 0.175 nan 8.230 nan 0.000 0.504 133 L N -1.997 119.209 121.223 -0.029 0.000 2.362 133 L HA 0.151 4.491 4.340 0.000 0.000 0.219 133 L C 1.665 178.505 176.870 -0.051 0.000 1.134 133 L CA 0.823 55.610 54.840 -0.088 0.000 0.807 133 L CB -0.519 41.462 42.059 -0.129 0.000 0.927 133 L HN 0.179 nan 8.230 nan 0.000 0.447 134 G N 0.957 109.748 108.800 -0.014 0.000 2.751 134 G HA2 0.014 3.974 3.960 0.000 0.000 0.142 134 G HA3 0.014 3.974 3.960 0.000 0.000 0.142 134 G C -0.130 174.789 174.900 0.032 0.000 1.783 134 G CA 0.569 45.671 45.100 0.004 0.000 1.018 134 G HN 0.482 nan 8.290 nan 0.000 0.474 135 T N -0.433 114.162 114.554 0.068 0.000 2.867 135 T HA -0.004 4.346 4.350 0.000 0.000 0.290 135 T C 0.558 175.350 174.700 0.154 0.000 1.025 135 T CA -0.052 62.115 62.100 0.111 0.000 1.146 135 T CB 0.572 69.541 68.868 0.169 0.000 1.024 135 T HN 0.376 nan 8.240 nan 0.000 0.519 136 Q N 2.379 122.179 119.800 0.001 0.000 2.628 136 Q HA -0.017 4.323 4.340 0.000 0.000 0.234 136 Q C -0.795 175.065 176.000 -0.233 0.000 1.348 136 Q CA 0.534 56.282 55.803 -0.093 0.000 0.865 136 Q CB -0.529 28.133 28.738 -0.126 0.000 1.671 136 Q HN 0.885 nan 8.270 nan 0.000 0.552 137 Y N 1.516 121.767 120.300 -0.081 0.000 2.696 137 Y HA 0.235 4.785 4.550 0.000 0.000 0.260 137 Y C 0.272 176.070 175.900 -0.169 0.000 1.165 137 Y CA -0.386 57.652 58.100 -0.104 0.000 1.189 137 Y CB 0.621 39.030 38.460 -0.086 0.000 1.180 137 Y HN 0.335 nan 8.280 nan 0.000 0.538 138 I N -2.563 117.969 120.570 -0.063 0.000 2.468 138 I HA 0.514 4.684 4.170 0.000 0.000 0.284 138 I C -0.132 175.941 176.117 -0.073 0.000 1.038 138 I CA -0.952 60.278 61.300 -0.116 0.000 1.083 138 I CB 1.703 39.637 38.000 -0.111 0.000 1.223 138 I HN -0.178 nan 8.210 nan 0.000 0.443 139 S N 4.865 120.528 115.700 -0.062 0.000 2.549 139 S HA 0.144 4.614 4.470 0.000 0.000 0.279 139 S C 1.331 175.947 174.600 0.028 0.000 1.321 139 S CA -0.226 57.959 58.200 -0.025 0.000 1.054 139 S CB 0.981 64.168 63.200 -0.022 0.000 0.899 139 S HN 0.915 nan 8.310 nan 0.000 0.497 140 K N 3.265 123.680 120.400 0.025 0.000 2.090 140 K HA -0.293 4.027 4.320 0.000 0.000 0.218 140 K C 1.912 178.568 176.600 0.094 0.000 1.055 140 K CA 2.423 58.743 56.287 0.055 0.000 0.941 140 K CB -0.291 32.227 32.500 0.031 0.000 0.722 140 K HN 0.833 nan 8.250 nan 0.000 0.458 141 Q N -0.308 119.532 119.800 0.066 0.000 2.331 141 Q HA -0.075 4.265 4.340 0.000 0.000 0.203 141 Q C 1.506 177.557 176.000 0.085 0.000 0.944 141 Q CA 0.758 56.601 55.803 0.066 0.000 0.892 141 Q CB 0.286 29.048 28.738 0.040 0.000 0.983 141 Q HN 0.429 nan 8.270 nan 0.000 0.482 142 E N -0.617 119.640 120.200 0.096 0.000 2.107 142 E HA -0.184 4.166 4.350 0.000 0.000 0.191 142 E C 1.420 178.171 176.600 0.252 0.000 0.982 142 E CA 0.848 57.324 56.400 0.126 0.000 0.809 142 E CB -0.024 29.704 29.700 0.048 0.000 0.756 142 E HN 0.373 nan 8.360 nan 0.000 0.459 143 Y N 2.065 122.444 120.300 0.132 0.000 2.200 143 Y HA -0.205 4.345 4.550 0.000 0.000 0.290 143 Y C 1.678 177.670 175.900 0.153 0.000 1.137 143 Y CA 1.526 59.760 58.100 0.224 0.000 1.163 143 Y CB -0.045 38.499 38.460 0.140 0.000 0.988 143 Y HN -0.019 nan 8.280 nan 0.000 0.518 144 D N -0.297 120.119 120.400 0.027 0.000 2.144 144 D HA -0.184 4.456 4.640 0.000 0.000 0.199 144 D C 1.995 178.253 176.300 -0.070 0.000 0.984 144 D CA 1.042 54.997 54.000 -0.076 0.000 0.834 144 D CB -0.054 40.753 40.800 0.013 0.000 0.955 144 D HN 0.423 nan 8.370 nan 0.000 0.465 145 Q N 0.803 120.604 119.800 0.002 0.000 2.002 145 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 145 Q C 2.282 178.263 176.000 -0.031 0.000 0.988 145 Q CA 1.480 57.288 55.803 0.008 0.000 0.843 145 Q CB -0.676 28.098 28.738 0.061 0.000 0.908 145 Q HN 0.242 nan 8.270 nan 0.000 0.420 146 A N 0.371 123.177 122.820 -0.024 0.000 1.908 146 A HA -0.182 4.138 4.320 0.000 0.000 0.218 146 A C 2.179 179.647 177.584 -0.194 0.000 1.181 146 A CA 1.398 53.354 52.037 -0.134 0.000 0.627 146 A CB -0.683 18.152 19.000 -0.276 0.000 0.818 146 A HN 0.330 nan 8.150 nan 0.000 0.445 147 L N -0.643 120.420 121.223 -0.267 0.000 2.046 147 L HA -0.069 4.271 4.340 0.000 0.000 0.208 147 L C 2.808 179.584 176.870 -0.157 0.000 1.077 147 L CA 1.954 56.626 54.840 -0.280 0.000 0.747 147 L CB -0.577 41.223 42.059 -0.430 0.000 0.896 147 L HN 0.371 nan 8.230 nan 0.000 0.432 148 A N -1.583 121.165 122.820 -0.120 0.000 1.970 148 A HA -0.140 4.180 4.320 0.000 0.000 0.216 148 A C 1.979 179.526 177.584 -0.061 0.000 1.170 148 A CA 1.370 53.363 52.037 -0.074 0.000 0.645 148 A CB -0.494 18.475 19.000 -0.052 0.000 0.816 148 A HN 0.399 nan 8.150 nan 0.000 0.447 149 D N 0.142 120.503 120.400 -0.066 0.000 2.219 149 D HA -0.018 4.622 4.640 0.000 0.000 0.205 149 D C 2.083 178.347 176.300 -0.061 0.000 0.970 149 D CA 1.293 55.260 54.000 -0.055 0.000 0.851 149 D CB -0.087 40.680 40.800 -0.054 0.000 0.943 149 D HN 0.433 nan 8.370 nan 0.000 0.488 150 A N 0.331 123.104 122.820 -0.078 0.000 1.935 150 A HA -0.119 4.201 4.320 0.000 0.000 0.214 150 A C 2.100 179.652 177.584 -0.055 0.000 1.178 150 A CA 0.815 52.809 52.037 -0.071 0.000 0.640 150 A CB -0.343 18.604 19.000 -0.088 0.000 0.825 150 A HN 0.127 nan 8.150 nan 0.000 0.447 151 Q N -0.549 119.218 119.800 -0.055 0.000 2.020 151 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 151 Q C 2.317 178.298 176.000 -0.032 0.000 0.982 151 Q CA 1.990 57.768 55.803 -0.041 0.000 0.838 151 Q CB -0.169 28.544 28.738 -0.041 0.000 0.899 151 Q HN 0.816 nan 8.270 nan 0.000 0.423 152 Q N -0.316 119.465 119.800 -0.032 0.000 2.045 152 Q HA -0.227 4.113 4.340 0.000 0.000 0.206 152 Q C 1.875 177.861 176.000 -0.024 0.000 0.991 152 Q CA 1.937 57.725 55.803 -0.025 0.000 0.851 152 Q CB -0.266 28.458 28.738 -0.024 0.000 0.911 152 Q HN 0.445 nan 8.270 nan 0.000 0.418 153 A N 0.554 123.356 122.820 -0.029 0.000 1.972 153 A HA -0.205 4.115 4.320 0.000 0.000 0.219 153 A C 1.804 179.374 177.584 -0.025 0.000 1.169 153 A CA 1.621 53.642 52.037 -0.028 0.000 0.635 153 A CB -0.605 18.375 19.000 -0.034 0.000 0.810 153 A HN 0.455 nan 8.150 nan 0.000 0.446 154 N N 0.408 119.092 118.700 -0.026 0.000 2.142 154 N HA -0.055 4.685 4.740 0.000 0.000 0.186 154 N C 1.935 177.435 175.510 -0.016 0.000 1.023 154 N CA 1.502 54.539 53.050 -0.022 0.000 0.852 154 N CB -0.618 37.855 38.487 -0.023 0.000 0.998 154 N HN 0.429 nan 8.380 nan 0.000 0.424 155 A N 1.165 123.975 122.820 -0.016 0.000 1.873 155 A HA -0.113 4.207 4.320 0.000 0.000 0.218 155 A C 2.364 179.942 177.584 -0.010 0.000 1.193 155 A CA 2.341 54.371 52.037 -0.012 0.000 0.629 155 A CB -1.166 17.827 19.000 -0.012 0.000 0.826 155 A HN 0.318 nan 8.150 nan 0.000 0.447 156 A N -0.716 122.096 122.820 -0.012 0.000 1.927 156 A HA -0.118 4.202 4.320 0.000 0.000 0.220 156 A C 2.270 179.847 177.584 -0.011 0.000 1.185 156 A CA 2.162 54.193 52.037 -0.011 0.000 0.639 156 A CB -1.113 17.878 19.000 -0.014 0.000 0.820 156 A HN 0.486 nan 8.150 nan 0.000 0.451 157 V N -0.272 119.635 119.914 -0.012 0.000 2.295 157 V HA -0.251 3.869 4.120 0.000 0.000 0.246 157 V C 2.783 178.872 176.094 -0.007 0.000 1.049 157 V CA 2.537 64.831 62.300 -0.011 0.000 1.024 157 V CB -1.318 30.497 31.823 -0.013 0.000 0.648 157 V HN 0.670 nan 8.190 nan 0.000 0.447 158 T N 0.558 115.109 114.554 -0.006 0.000 2.684 158 T HA -0.208 4.142 4.350 0.000 0.000 0.267 158 T C 2.065 176.766 174.700 0.001 0.000 1.036 158 T CA 1.717 63.816 62.100 -0.002 0.000 1.148 158 T CB -0.547 68.319 68.868 -0.002 0.000 0.863 158 T HN 0.570 nan 8.240 nan 0.000 0.436 159 A N 1.641 124.461 122.820 -0.000 0.000 1.877 159 A HA 0.129 4.449 4.320 0.000 0.000 0.216 159 A C 2.705 180.292 177.584 0.004 0.000 1.186 159 A CA 1.954 53.993 52.037 0.003 0.000 0.620 159 A CB -1.248 17.753 19.000 0.002 0.000 0.822 159 A HN 0.528 nan 8.150 nan 0.000 0.443 160 A N -0.322 122.497 122.820 -0.001 0.000 1.908 160 A HA -0.204 4.116 4.320 0.000 0.000 0.218 160 A C 2.129 179.713 177.584 0.000 0.000 1.181 160 A CA 1.925 53.959 52.037 -0.004 0.000 0.627 160 A CB -0.487 18.506 19.000 -0.012 0.000 0.818 160 A HN 0.538 nan 8.150 nan 0.000 0.445 161 K N -0.617 119.784 120.400 0.002 0.000 2.063 161 K HA -0.129 4.191 4.320 0.000 0.000 0.208 161 K C 2.262 178.873 176.600 0.018 0.000 1.048 161 K CA 1.261 57.552 56.287 0.007 0.000 0.928 161 K CB -0.298 32.205 32.500 0.005 0.000 0.713 161 K HN 0.473 nan 8.250 nan 0.000 0.442 162 A N 1.050 123.881 122.820 0.018 0.000 1.968 162 A HA -0.000 4.320 4.320 0.000 0.000 0.217 162 A C 2.276 179.881 177.584 0.034 0.000 1.169 162 A CA 1.461 53.512 52.037 0.024 0.000 0.638 162 A CB -0.409 18.603 19.000 0.020 0.000 0.812 162 A HN 0.325 nan 8.150 nan 0.000 0.446 163 A N -0.381 122.458 122.820 0.030 0.000 1.933 163 A HA 0.005 4.325 4.320 0.000 0.000 0.218 163 A C 2.190 179.810 177.584 0.061 0.000 1.175 163 A CA 1.749 53.810 52.037 0.039 0.000 0.628 163 A CB -0.829 18.186 19.000 0.025 0.000 0.814 163 A HN 0.350 nan 8.150 nan 0.000 0.444 164 V N -0.001 119.945 119.914 0.052 0.000 2.343 164 V HA -0.262 3.858 4.120 0.000 0.000 0.247 164 V C 2.526 178.711 176.094 0.151 0.000 1.051 164 V CA 2.273 64.625 62.300 0.086 0.000 1.036 164 V CB -0.684 31.158 31.823 0.033 0.000 0.654 164 V HN 0.773 nan 8.190 nan 0.000 0.451 165 E N -0.031 120.224 120.200 0.092 0.000 2.077 165 E HA -0.224 4.126 4.350 0.000 0.000 0.193 165 E C 2.223 178.860 176.600 0.060 0.000 0.989 165 E CA 1.836 58.278 56.400 0.071 0.000 0.800 165 E CB -0.112 29.613 29.700 0.041 0.000 0.746 165 E HN 0.594 nan 8.360 nan 0.000 0.452 166 T N 0.380 114.975 114.554 0.067 0.000 2.788 166 T HA -0.107 4.243 4.350 0.000 0.000 0.268 166 T C 1.754 176.508 174.700 0.092 0.000 1.044 166 T CA 1.222 63.363 62.100 0.069 0.000 1.139 166 T CB -0.183 68.725 68.868 0.068 0.000 0.867 166 T HN 0.324 nan 8.240 nan 0.000 0.454 167 A N 1.298 124.201 122.820 0.137 0.000 1.929 167 A HA 0.019 4.339 4.320 0.000 0.000 0.216 167 A C 2.271 179.920 177.584 0.109 0.000 1.176 167 A CA 1.328 53.480 52.037 0.193 0.000 0.628 167 A CB -0.450 18.721 19.000 0.285 0.000 0.816 167 A HN 0.394 nan 8.150 nan 0.000 0.444 168 R N -0.458 120.084 120.500 0.070 0.000 2.075 168 R HA -0.013 4.327 4.340 0.000 0.000 0.232 168 R C 1.878 178.028 176.300 -0.250 0.000 1.126 168 R CA 1.424 57.382 56.100 -0.237 0.000 0.963 168 R CB -0.340 29.927 30.300 -0.054 0.000 0.858 168 R HN 0.492 nan 8.270 nan 0.000 0.435 169 I N 1.442 121.915 120.570 -0.162 0.000 2.179 169 I HA -0.319 3.851 4.170 0.000 0.000 0.242 169 I C 1.732 177.664 176.117 -0.308 0.000 1.088 169 I CA 1.325 62.464 61.300 -0.269 0.000 1.357 169 I CB -0.261 37.645 38.000 -0.156 0.000 1.051 169 I HN 0.253 nan 8.210 nan 0.000 0.409 170 N N 0.468 119.107 118.700 -0.101 0.000 2.084 170 N HA -0.191 4.549 4.740 0.000 0.000 0.190 170 N C 1.763 177.128 175.510 -0.242 0.000 1.030 170 N CA 1.164 54.175 53.050 -0.065 0.000 0.849 170 N CB -0.661 37.880 38.487 0.091 0.000 1.012 170 N HN 0.191 nan 8.380 nan 0.000 0.423 171 L N 1.127 122.243 121.223 -0.179 0.000 2.042 171 L HA -0.074 4.266 4.340 0.000 0.000 0.210 171 L C 1.998 178.737 176.870 -0.219 0.000 1.076 171 L CA 1.714 56.439 54.840 -0.191 0.000 0.749 171 L CB -1.001 40.931 42.059 -0.212 0.000 0.893 171 L HN 0.161 nan 8.230 nan 0.000 0.432 172 A N -1.708 120.950 122.820 -0.270 0.000 1.969 172 A HA -0.211 4.109 4.320 0.000 0.000 0.218 172 A C 1.961 179.440 177.584 -0.175 0.000 1.169 172 A CA 1.436 53.324 52.037 -0.248 0.000 0.635 172 A CB -1.002 17.808 19.000 -0.316 0.000 0.810 172 A HN 0.560 nan 8.150 nan 0.000 0.445 173 Y N 1.208 121.413 120.300 -0.158 0.000 2.616 173 Y HA -0.078 4.472 4.550 0.000 0.000 0.296 173 Y C 2.750 178.553 175.900 -0.162 0.000 1.154 173 Y CA 0.995 59.007 58.100 -0.146 0.000 1.325 173 Y CB -1.053 37.313 38.460 -0.155 0.000 1.007 173 Y HN 0.530 nan 8.280 nan 0.000 0.542 174 T N -2.888 111.631 114.554 -0.059 0.000 3.055 174 T HA -0.037 4.313 4.350 0.000 0.000 0.265 174 T C 0.753 175.463 174.700 0.017 0.000 1.111 174 T CA 0.258 62.319 62.100 -0.065 0.000 1.118 174 T CB -0.166 68.641 68.868 -0.101 0.000 0.909 174 T HN 0.072 nan 8.240 nan 0.000 0.501 175 K N 2.354 122.769 120.400 0.025 0.000 2.231 175 K HA 0.441 4.761 4.320 0.000 0.000 0.275 175 K C -0.930 175.725 176.600 0.090 0.000 1.105 175 K CA -0.445 55.874 56.287 0.053 0.000 0.931 175 K CB 1.259 33.773 32.500 0.023 0.000 1.296 175 K HN 0.130 nan 8.250 nan 0.000 0.446 176 V N 3.104 123.097 119.914 0.131 0.000 2.488 176 V HA 0.148 4.268 4.120 0.000 0.000 0.277 176 V C 0.669 176.849 176.094 0.144 0.000 1.046 176 V CA -0.391 62.002 62.300 0.157 0.000 0.986 176 V CB 0.745 32.709 31.823 0.235 0.000 0.989 176 V HN 0.843 nan 8.190 nan 0.000 0.475 177 T N 0.957 115.571 114.554 0.101 0.000 2.887 177 T HA 0.627 4.977 4.350 0.000 0.000 0.292 177 T C -0.310 174.408 174.700 0.031 0.000 1.087 177 T CA -0.661 61.472 62.100 0.055 0.000 1.009 177 T CB 1.925 70.818 68.868 0.042 0.000 1.203 177 T HN 0.652 nan 8.240 nan 0.000 0.518 178 S N 1.051 116.746 115.700 -0.008 0.000 2.525 178 S HA 0.507 4.977 4.470 0.000 0.000 0.290 178 S C -1.554 173.039 174.600 -0.011 0.000 1.152 178 S CA -1.900 56.286 58.200 -0.023 0.000 1.072 178 S CB 0.998 64.160 63.200 -0.064 0.000 1.027 178 S HN 0.646 nan 8.310 nan 0.000 0.500 179 P HA 0.095 nan 4.420 nan 0.000 0.223 179 P C 0.496 177.794 177.300 -0.003 0.000 1.151 179 P CA 0.647 63.748 63.100 0.000 0.000 0.787 179 P CB -0.314 31.387 31.700 0.001 0.000 0.788 180 I N -4.182 116.380 120.570 -0.013 0.000 2.957 180 I HA 0.540 4.710 4.170 0.000 0.000 0.310 180 I C -0.664 175.440 176.117 -0.021 0.000 1.063 180 I CA -1.214 60.081 61.300 -0.009 0.000 1.033 180 I CB 2.390 40.387 38.000 -0.006 0.000 1.230 180 I HN -0.391 nan 8.210 nan 0.000 0.447 181 S N 2.015 117.707 115.700 -0.013 0.000 2.586 181 S HA 0.879 5.349 4.470 0.000 0.000 0.274 181 S C 0.129 174.706 174.600 -0.038 0.000 1.281 181 S CA 0.024 58.211 58.200 -0.022 0.000 1.035 181 S CB 1.281 64.479 63.200 -0.002 0.000 0.962 181 S HN 1.174 nan 8.310 nan 0.000 0.512 182 G N 1.141 109.904 108.800 -0.062 0.000 2.325 182 G HA2 0.419 4.380 3.960 0.000 0.000 0.295 182 G HA3 0.419 4.380 3.960 0.000 0.000 0.295 182 G C -1.678 173.153 174.900 -0.115 0.000 1.274 182 G CA -1.100 43.940 45.100 -0.100 0.000 0.857 182 G HN 0.585 nan 8.290 nan 0.000 0.499 183 R N 0.009 120.427 120.500 -0.137 0.000 2.234 183 R HA 0.626 4.966 4.340 0.000 0.000 0.324 183 R C -0.083 176.151 176.300 -0.109 0.000 1.054 183 R CA -0.455 55.578 56.100 -0.111 0.000 0.912 183 R CB 0.505 30.738 30.300 -0.113 0.000 1.030 183 R HN 0.551 nan 8.270 nan 0.000 0.455 184 I N 4.062 124.557 120.570 -0.126 0.000 2.440 184 I HA 0.422 4.592 4.170 0.000 0.000 0.294 184 I C 0.699 176.776 176.117 -0.067 0.000 0.995 184 I CA 0.149 61.342 61.300 -0.178 0.000 1.306 184 I CB 1.379 39.118 38.000 -0.435 0.000 1.407 184 I HN 0.822 nan 8.210 nan 0.000 0.501 185 G N 5.876 114.655 108.800 -0.035 0.000 2.666 185 G HA2 0.279 4.239 3.960 0.000 0.000 0.207 185 G HA3 0.279 4.239 3.960 0.000 0.000 0.207 185 G C -0.527 174.439 174.900 0.109 0.000 1.481 185 G CA -0.640 44.478 45.100 0.030 0.000 1.071 185 G HN 0.586 nan 8.290 nan 0.000 0.572 186 K N -0.095 120.368 120.400 0.104 0.000 2.258 186 K HA 0.325 4.645 4.320 0.000 0.000 0.264 186 K C 0.013 176.732 176.600 0.200 0.000 1.007 186 K CA -0.005 56.365 56.287 0.137 0.000 0.941 186 K CB 1.177 33.728 32.500 0.084 0.000 0.966 186 K HN 0.285 nan 8.250 nan 0.000 0.480 187 S N 1.403 117.249 115.700 0.243 0.000 2.513 187 S HA 0.105 4.575 4.470 0.000 0.000 0.276 187 S C 0.479 175.185 174.600 0.175 0.000 1.254 187 S CA -0.724 57.663 58.200 0.312 0.000 1.053 187 S CB 0.314 63.699 63.200 0.309 0.000 0.958 187 S HN 0.444 nan 8.310 nan 0.000 0.491 188 N N 2.797 121.586 118.700 0.148 0.000 2.461 188 N HA 0.145 4.885 4.740 0.000 0.000 0.188 188 N C -0.643 174.892 175.510 0.041 0.000 1.134 188 N CA 0.288 53.382 53.050 0.072 0.000 0.878 188 N CB 0.296 38.810 38.487 0.046 0.000 0.972 188 N HN 0.308 nan 8.380 nan 0.000 0.456 189 V N 0.302 120.248 119.914 0.053 0.000 2.760 189 V HA 0.291 4.411 4.120 0.000 0.000 0.309 189 V C 0.006 176.124 176.094 0.040 0.000 1.077 189 V CA -0.832 61.472 62.300 0.007 0.000 0.910 189 V CB 2.070 33.843 31.823 -0.084 0.000 1.008 189 V HN 0.180 nan 8.190 nan 0.000 0.424 190 T N 1.550 116.116 114.554 0.019 0.000 2.847 190 T HA 0.498 4.848 4.350 0.000 0.000 0.279 190 T C 0.040 174.755 174.700 0.025 0.000 0.984 190 T CA -0.670 61.444 62.100 0.023 0.000 0.988 190 T CB 1.004 69.878 68.868 0.010 0.000 1.040 190 T HN 0.641 nan 8.240 nan 0.000 0.528 191 E N 0.011 120.226 120.200 0.024 0.000 2.413 191 E HA 0.359 4.709 4.350 0.000 0.000 0.263 191 E C 1.251 177.861 176.600 0.016 0.000 1.015 191 E CA 0.758 57.175 56.400 0.027 0.000 0.916 191 E CB 0.328 30.036 29.700 0.014 0.000 0.947 191 E HN 1.101 nan 8.360 nan 0.000 0.440 192 G N 1.587 110.398 108.800 0.019 0.000 2.159 192 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 192 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 192 G C 0.309 175.212 174.900 0.006 0.000 0.977 192 G CA 0.092 45.200 45.100 0.013 0.000 0.652 192 G HN 0.767 nan 8.290 nan 0.000 0.531 193 A N -0.368 122.451 122.820 -0.002 0.000 2.371 193 A HA 0.734 5.054 4.320 0.000 0.000 0.257 193 A C 0.282 177.856 177.584 -0.017 0.000 1.089 193 A CA -0.019 52.010 52.037 -0.014 0.000 0.794 193 A CB 0.883 19.867 19.000 -0.027 0.000 1.029 193 A HN 1.450 nan 8.150 nan 0.000 0.488 194 L N 3.686 124.900 121.223 -0.015 0.000 2.281 194 L HA 0.513 4.853 4.340 0.000 0.000 0.285 194 L C 0.020 176.873 176.870 -0.028 0.000 1.074 194 L CA -0.028 54.804 54.840 -0.012 0.000 0.817 194 L CB 0.945 43.002 42.059 -0.004 0.000 1.168 194 L HN 0.647 nan 8.230 nan 0.000 0.434 195 V N 2.886 122.780 119.914 -0.034 0.000 2.630 195 V HA 0.653 4.773 4.120 0.000 0.000 0.305 195 V C -0.555 175.520 176.094 -0.031 0.000 1.046 195 V CA -0.670 61.598 62.300 -0.054 0.000 0.934 195 V CB 1.682 33.445 31.823 -0.099 0.000 1.003 195 V HN 0.800 nan 8.190 nan 0.000 0.451 196 Q N 2.594 122.372 119.800 -0.037 0.000 2.340 196 Q HA 0.352 4.692 4.340 0.000 0.000 0.268 196 Q C -0.581 175.394 176.000 -0.041 0.000 1.031 196 Q CA -0.470 55.319 55.803 -0.024 0.000 0.804 196 Q CB 2.273 31.001 28.738 -0.017 0.000 1.286 196 Q HN 0.964 nan 8.270 nan 0.000 0.448 197 N N 0.638 119.316 118.700 -0.037 0.000 2.411 197 N HA -0.039 4.701 4.740 0.000 0.000 0.265 197 N C 0.630 176.108 175.510 -0.054 0.000 1.266 197 N CA 1.289 54.300 53.050 -0.064 0.000 0.889 197 N CB 0.195 38.649 38.487 -0.055 0.000 1.069 197 N HN 0.926 nan 8.380 nan 0.000 0.476 198 G N 2.275 111.035 108.800 -0.068 0.000 2.157 198 G HA2 -0.287 3.673 3.960 0.000 0.000 0.239 198 G HA3 -0.287 3.673 3.960 0.000 0.000 0.239 198 G C 0.043 174.917 174.900 -0.043 0.000 0.982 198 G CA 0.376 45.444 45.100 -0.053 0.000 0.650 198 G HN 0.842 nan 8.290 nan 0.000 0.527 199 Q N -0.227 119.545 119.800 -0.045 0.000 2.432 199 Q HA 0.660 5.000 4.340 0.000 0.000 0.264 199 Q C 1.618 177.596 176.000 -0.036 0.000 1.035 199 Q CA 0.502 56.282 55.803 -0.038 0.000 0.908 199 Q CB 1.009 29.721 28.738 -0.043 0.000 1.280 199 Q HN 0.890 nan 8.270 nan 0.000 0.455 200 A N 3.159 125.962 122.820 -0.028 0.000 1.835 200 A HA -0.094 4.226 4.320 0.000 0.000 0.215 200 A C 1.157 178.726 177.584 -0.025 0.000 1.199 200 A CA 1.628 53.650 52.037 -0.025 0.000 0.615 200 A CB -1.206 17.783 19.000 -0.019 0.000 0.838 200 A HN 0.922 nan 8.150 nan 0.000 0.444 201 T N -0.893 113.646 114.554 -0.024 0.000 2.851 201 T HA 0.600 4.950 4.350 0.000 0.000 0.298 201 T C 0.137 174.820 174.700 -0.028 0.000 0.977 201 T CA -0.375 61.712 62.100 -0.021 0.000 1.126 201 T CB 1.111 69.970 68.868 -0.015 0.000 0.916 201 T HN 0.831 nan 8.240 nan 0.000 0.529 202 A N 3.421 126.228 122.820 -0.020 0.000 2.466 202 A HA 0.414 4.734 4.320 0.000 0.000 0.238 202 A C 1.482 179.060 177.584 -0.010 0.000 1.074 202 A CA -0.653 51.373 52.037 -0.019 0.000 0.774 202 A CB -0.158 18.837 19.000 -0.008 0.000 1.015 202 A HN 0.993 nan 8.150 nan 0.000 0.498 203 L N 0.459 121.672 121.223 -0.016 0.000 2.109 203 L HA 0.202 4.542 4.340 0.000 0.000 0.207 203 L C 1.196 178.154 176.870 0.147 0.000 1.086 203 L CA 1.377 56.211 54.840 -0.011 0.000 0.760 203 L CB -0.588 41.359 42.059 -0.185 0.000 0.910 203 L HN 0.859 nan 8.230 nan 0.000 0.437 204 A N -1.360 121.544 122.820 0.140 0.000 2.586 204 A HA 0.668 4.988 4.320 0.000 0.000 0.290 204 A C -0.977 176.622 177.584 0.026 0.000 1.086 204 A CA -0.425 51.683 52.037 0.119 0.000 0.665 204 A CB 1.289 20.380 19.000 0.151 0.000 1.279 204 A HN -0.097 nan 8.150 nan 0.000 0.423 205 T N 0.980 115.527 114.554 -0.011 0.000 2.848 205 T HA 0.623 4.973 4.350 0.000 0.000 0.285 205 T C -0.500 174.156 174.700 -0.072 0.000 0.995 205 T CA -0.207 61.872 62.100 -0.035 0.000 0.970 205 T CB 1.231 70.087 68.868 -0.020 0.000 0.976 205 T HN 1.706 nan 8.240 nan 0.000 0.441 206 V N 1.657 121.522 119.914 -0.081 0.000 2.513 206 V HA 0.696 4.816 4.120 0.000 0.000 0.299 206 V C -0.764 175.288 176.094 -0.071 0.000 1.035 206 V CA -0.862 61.380 62.300 -0.097 0.000 0.889 206 V CB 1.671 33.423 31.823 -0.118 0.000 0.988 206 V HN 0.847 nan 8.190 nan 0.000 0.440 207 Q N 2.802 122.556 119.800 -0.077 0.000 2.331 207 Q HA 0.415 4.755 4.340 0.000 0.000 0.267 207 Q C -0.892 175.058 176.000 -0.083 0.000 1.006 207 Q CA -0.426 55.337 55.803 -0.067 0.000 0.818 207 Q CB 2.853 31.551 28.738 -0.067 0.000 1.276 207 Q HN 0.882 nan 8.270 nan 0.000 0.450 208 Q N 2.611 122.380 119.800 -0.052 0.000 2.304 208 Q HA 0.160 4.500 4.340 0.000 0.000 0.260 208 Q C 0.092 176.040 176.000 -0.088 0.000 0.965 208 Q CA 0.143 55.913 55.803 -0.054 0.000 0.898 208 Q CB 0.711 29.470 28.738 0.035 0.000 1.196 208 Q HN 0.725 nan 8.270 nan 0.000 0.402 209 L N 2.644 123.756 121.223 -0.185 0.000 2.467 209 L HA 0.047 4.387 4.340 0.000 0.000 0.213 209 L C 1.792 178.607 176.870 -0.090 0.000 1.053 209 L CA -0.086 54.640 54.840 -0.190 0.000 0.847 209 L CB -0.187 41.651 42.059 -0.369 0.000 1.075 209 L HN 0.712 nan 8.230 nan 0.000 0.479 210 D N 1.155 121.531 120.400 -0.040 0.000 2.092 210 D HA -0.072 4.568 4.640 0.000 0.000 0.193 210 D C -1.673 174.598 176.300 -0.050 0.000 0.994 210 D CA 1.108 55.151 54.000 0.072 0.000 0.828 210 D CB -0.752 40.117 40.800 0.114 0.000 0.963 210 D HN 0.145 nan 8.370 nan 0.000 0.450 211 P HA 0.334 nan 4.420 nan 0.000 0.290 211 P C -0.614 176.538 177.300 -0.248 0.000 1.276 211 P CA -0.310 62.598 63.100 -0.320 0.000 0.808 211 P CB 1.700 32.963 31.700 -0.729 0.000 0.966 212 I N 3.049 123.557 120.570 -0.102 0.000 2.545 212 I HA 0.369 4.539 4.170 0.000 0.000 0.292 212 I C -0.717 175.415 176.117 0.025 0.000 1.040 212 I CA -1.128 60.130 61.300 -0.070 0.000 1.068 212 I CB 1.230 39.194 38.000 -0.059 0.000 1.251 212 I HN 0.170 nan 8.210 nan 0.000 0.424 213 Y N 5.504 125.873 120.300 0.114 0.000 2.326 213 Y HA 0.434 4.984 4.550 -0.000 0.000 0.333 213 Y C 0.024 175.935 175.900 0.020 0.000 1.240 213 Y CA -0.593 57.569 58.100 0.104 0.000 1.365 213 Y CB 1.114 39.619 38.460 0.075 0.000 1.289 213 Y HN 0.143 nan 8.280 nan 0.000 0.548 214 V N 3.693 123.750 119.914 0.239 0.000 2.409 214 V HA 0.245 4.365 4.120 0.000 0.000 0.290 214 V C -0.996 175.123 176.094 0.041 0.000 1.017 214 V CA -1.052 61.280 62.300 0.053 0.000 0.841 214 V CB 1.372 33.175 31.823 -0.032 0.000 1.003 214 V HN 0.609 nan 8.190 nan 0.000 0.426 215 D N 3.541 123.928 120.400 -0.022 0.000 2.225 215 D HA 0.574 5.214 4.640 0.000 0.000 0.248 215 D C -0.310 175.962 176.300 -0.047 0.000 1.096 215 D CA 0.078 54.046 54.000 -0.053 0.000 0.863 215 D CB 2.077 42.830 40.800 -0.078 0.000 1.156 215 D HN 0.333 nan 8.370 nan 0.000 0.450 216 V N 1.220 121.108 119.914 -0.043 0.000 2.680 216 V HA 0.613 4.733 4.120 0.000 0.000 0.309 216 V C 0.177 176.253 176.094 -0.029 0.000 1.052 216 V CA -0.802 61.483 62.300 -0.025 0.000 0.908 216 V CB 2.095 33.911 31.823 -0.012 0.000 1.001 216 V HN 0.447 nan 8.190 nan 0.000 0.431 217 T N 5.444 119.993 114.554 -0.008 0.000 2.812 217 T HA 0.706 5.056 4.350 0.000 0.000 0.282 217 T C -0.492 174.211 174.700 0.004 0.000 0.990 217 T CA -0.536 61.560 62.100 -0.006 0.000 0.960 217 T CB 1.562 70.433 68.868 0.005 0.000 0.948 217 T HN 0.908 nan 8.240 nan 0.000 0.438 218 Q N 1.504 121.304 119.800 -0.000 0.000 2.885 218 Q HA 0.756 5.096 4.340 0.000 0.000 0.353 218 Q C -1.287 174.717 176.000 0.007 0.000 0.784 218 Q CA -0.784 55.024 55.803 0.008 0.000 0.840 218 Q CB 1.209 29.957 28.738 0.016 0.000 1.306 218 Q HN 0.680 nan 8.270 nan 0.000 0.510 241 K N 0.475 120.898 120.400 0.037 0.000 2.168 241 K HA 0.805 5.125 4.320 0.000 0.000 0.239 241 K C -0.026 176.611 176.600 0.062 0.000 0.999 241 K CA -0.341 55.994 56.287 0.080 0.000 0.900 241 K CB 2.170 34.717 32.500 0.078 0.000 1.111 241 K HN 0.175 nan 8.250 nan 0.000 0.452 242 A N 1.337 124.231 122.820 0.122 0.000 2.302 242 A HA 0.260 4.580 4.320 0.000 0.000 0.285 242 A C -0.472 177.147 177.584 0.059 0.000 1.105 242 A CA -0.479 51.616 52.037 0.096 0.000 0.816 242 A CB 0.379 19.498 19.000 0.198 0.000 1.067 242 A HN 0.464 nan 8.150 nan 0.000 0.489 243 K N 1.154 121.574 120.400 0.034 0.000 2.258 243 K HA 0.454 4.774 4.320 0.000 0.000 0.284 243 K C -0.929 175.691 176.600 0.033 0.000 1.051 243 K CA -0.017 56.273 56.287 0.004 0.000 0.923 243 K CB 1.109 33.611 32.500 0.003 0.000 1.046 243 K HN 0.456 nan 8.250 nan 0.000 0.474 244 V N 1.093 121.004 119.914 -0.005 0.000 2.735 244 V HA 0.443 4.563 4.120 0.000 0.000 0.310 244 V C -0.095 176.122 176.094 0.204 0.000 1.061 244 V CA -1.023 61.345 62.300 0.113 0.000 0.913 244 V CB 1.798 33.730 31.823 0.180 0.000 1.005 244 V HN 0.855 nan 8.190 nan 0.000 0.428 245 S N 3.533 119.435 115.700 0.336 0.000 2.599 245 S HA 0.833 5.303 4.470 0.000 0.000 0.294 245 S C -1.005 173.818 174.600 0.372 0.000 1.094 245 S CA -0.862 57.597 58.200 0.433 0.000 0.931 245 S CB 1.946 65.288 63.200 0.238 0.000 1.093 245 S HN 0.600 nan 8.310 nan 0.000 0.488 246 L N 2.172 123.575 121.223 0.300 0.000 2.296 246 L HA 0.519 4.859 4.340 0.000 0.000 0.286 246 L C -1.072 175.852 176.870 0.089 0.000 1.023 246 L CA -0.939 53.926 54.840 0.041 0.000 0.812 246 L CB 1.299 43.234 42.059 -0.208 0.000 1.223 246 L HN 0.607 nan 8.230 nan 0.000 0.421 247 I N 2.476 123.070 120.570 0.040 0.000 2.362 247 I HA 0.264 4.434 4.170 0.000 0.000 0.289 247 I C 0.587 176.713 176.117 0.014 0.000 0.994 247 I CA -0.373 60.956 61.300 0.047 0.000 1.158 247 I CB 1.320 39.349 38.000 0.048 0.000 1.315 247 I HN 0.497 nan 8.210 nan 0.000 0.451 248 T N 3.496 118.065 114.554 0.024 0.000 2.813 248 T HA 0.072 4.422 4.350 0.000 0.000 0.297 248 T C 1.565 176.274 174.700 0.015 0.000 1.036 248 T CA -0.227 61.874 62.100 0.001 0.000 1.044 248 T CB 0.584 69.463 68.868 0.018 0.000 0.993 248 T HN 0.734 nan 8.240 nan 0.000 0.535 249 S N 0.913 116.623 115.700 0.016 0.000 2.440 249 S HA -0.175 4.295 4.470 0.000 0.000 0.238 249 S C 1.538 176.151 174.600 0.021 0.000 1.010 249 S CA 1.259 59.475 58.200 0.027 0.000 0.972 249 S CB -0.416 62.807 63.200 0.039 0.000 0.774 249 S HN 0.897 nan 8.310 nan 0.000 0.501 250 D N 0.406 120.819 120.400 0.022 0.000 2.305 250 D HA 0.175 4.815 4.640 0.000 0.000 0.206 250 D C 1.515 177.829 176.300 0.023 0.000 0.974 250 D CA 0.991 55.004 54.000 0.021 0.000 0.871 250 D CB -0.307 40.506 40.800 0.022 0.000 0.947 250 D HN 0.614 nan 8.370 nan 0.000 0.516 251 G N 1.085 109.902 108.800 0.028 0.000 2.480 251 G HA2 -0.143 3.817 3.960 0.000 0.000 0.193 251 G HA3 -0.143 3.817 3.960 0.000 0.000 0.193 251 G C 0.286 175.209 174.900 0.037 0.000 1.004 251 G CA -0.069 45.049 45.100 0.029 0.000 0.696 251 G HN 0.455 nan 8.290 nan 0.000 0.478 252 I N 0.248 120.844 120.570 0.043 0.000 2.519 252 I HA 0.687 4.857 4.170 0.000 0.000 0.287 252 I C 0.367 176.530 176.117 0.077 0.000 1.047 252 I CA -1.091 60.241 61.300 0.054 0.000 1.381 252 I CB 1.136 39.168 38.000 0.053 0.000 1.417 252 I HN 0.126 nan 8.210 nan 0.000 0.540 253 K N 5.798 126.245 120.400 0.078 0.000 2.316 253 K HA 0.206 4.526 4.320 0.000 0.000 0.289 253 K C -0.656 176.029 176.600 0.141 0.000 1.070 253 K CA -0.556 55.794 56.287 0.106 0.000 0.928 253 K CB 0.359 32.907 32.500 0.081 0.000 1.039 253 K HN 0.636 nan 8.250 nan 0.000 0.480 254 F N 7.759 127.721 119.950 0.021 0.000 2.602 254 F HA 0.106 4.633 4.527 0.000 0.000 0.385 254 F C -1.784 174.052 175.800 0.060 0.000 1.063 254 F CA -1.671 56.343 58.000 0.024 0.000 1.233 254 F CB 0.667 39.660 39.000 -0.012 0.000 1.067 254 F HN 0.669 nan 8.300 nan 0.000 0.564 255 P HA -0.221 nan 4.420 nan 0.000 0.205 255 P C -0.211 176.885 177.300 -0.340 0.000 1.164 255 P CA 1.599 64.471 63.100 -0.379 0.000 0.938 255 P CB -0.178 31.292 31.700 -0.382 0.000 0.777 256 Q N 1.441 120.947 119.800 -0.490 0.000 2.392 256 Q HA 0.116 4.456 4.340 0.000 0.000 0.262 256 Q C -0.320 175.723 176.000 0.070 0.000 1.003 256 Q CA 0.407 56.101 55.803 -0.182 0.000 0.888 256 Q CB -0.223 28.444 28.738 -0.120 0.000 1.260 256 Q HN 0.325 nan 8.270 nan 0.000 0.435 257 D N 0.095 120.536 120.400 0.068 0.000 2.575 257 D HA 0.643 5.283 4.640 0.000 0.000 0.236 257 D C -0.247 175.865 176.300 -0.313 0.000 1.075 257 D CA -0.709 53.328 54.000 0.063 0.000 0.860 257 D CB 1.517 42.378 40.800 0.100 0.000 1.475 257 D HN 0.556 nan 8.370 nan 0.000 0.474 258 G N -0.183 107.988 108.800 -1.049 0.000 3.008 258 G HA2 0.721 4.681 3.960 0.000 0.000 0.181 258 G HA3 0.721 4.681 3.960 0.000 0.000 0.181 258 G C -0.647 173.919 174.900 -0.557 0.000 1.309 258 G CA -0.576 43.973 45.100 -0.920 0.000 1.009 258 G HN 0.740 nan 8.290 nan 0.000 0.584 259 T N -2.273 112.066 114.554 -0.358 0.000 2.906 259 T HA 0.673 5.023 4.350 0.000 0.000 0.295 259 T C -0.979 173.707 174.700 -0.023 0.000 1.075 259 T CA -0.639 61.385 62.100 -0.127 0.000 1.005 259 T CB 2.018 70.851 68.868 -0.057 0.000 1.136 259 T HN 0.477 nan 8.240 nan 0.000 0.498 260 L N 1.350 122.606 121.223 0.055 0.000 2.343 260 L HA 0.470 4.810 4.340 0.000 0.000 0.278 260 L C -0.518 176.431 176.870 0.132 0.000 0.996 260 L CA -0.689 54.203 54.840 0.087 0.000 0.831 260 L CB 1.405 43.535 42.059 0.118 0.000 1.232 260 L HN 0.686 nan 8.230 nan 0.000 0.413 261 E N 3.960 124.197 120.200 0.062 0.000 2.180 261 E HA 0.055 4.405 4.350 0.000 0.000 0.283 261 E C 0.028 176.642 176.600 0.023 0.000 1.061 261 E CA 0.171 56.618 56.400 0.079 0.000 0.861 261 E CB 1.011 30.738 29.700 0.046 0.000 1.056 261 E HN 0.511 nan 8.360 nan 0.000 0.407 262 F N 0.962 120.917 119.950 0.008 0.000 2.698 262 F HA -0.097 4.430 4.527 0.000 0.000 0.295 262 F C 2.361 178.161 175.800 0.001 0.000 1.124 262 F CA 0.493 58.496 58.000 0.005 0.000 1.426 262 F CB 0.295 39.298 39.000 0.006 0.000 1.120 262 F HN 0.378 nan 8.300 nan 0.000 0.583 263 S N -1.329 114.459 115.700 0.147 0.000 2.387 263 S HA -0.149 4.321 4.470 0.000 0.000 0.226 263 S C 0.934 175.550 174.600 0.028 0.000 1.026 263 S CA 0.606 58.853 58.200 0.079 0.000 0.972 263 S CB -0.495 62.742 63.200 0.063 0.000 0.814 263 S HN 0.255 nan 8.310 nan 0.000 0.477 264 D N 1.779 122.180 120.400 0.003 0.000 2.416 264 D HA 0.376 5.016 4.640 0.000 0.000 0.240 264 D C -1.124 175.126 176.300 -0.085 0.000 1.250 264 D CA -0.014 53.961 54.000 -0.041 0.000 0.967 264 D CB 0.309 41.081 40.800 -0.047 0.000 1.059 264 D HN 0.091 nan 8.370 nan 0.000 0.512 265 V N 3.331 123.204 119.914 -0.069 0.000 2.638 265 V HA 0.410 4.530 4.120 0.000 0.000 0.306 265 V C -0.041 176.012 176.094 -0.069 0.000 1.052 265 V CA -0.766 61.483 62.300 -0.085 0.000 0.885 265 V CB 2.357 34.145 31.823 -0.059 0.000 0.999 265 V HN 0.496 nan 8.190 nan 0.000 0.424 266 T N 3.492 117.998 114.554 -0.080 0.000 2.874 266 T HA 0.261 4.611 4.350 0.000 0.000 0.321 266 T C 0.399 175.068 174.700 -0.052 0.000 1.075 266 T CA -0.292 61.769 62.100 -0.066 0.000 0.966 266 T CB 1.002 69.823 68.868 -0.080 0.000 1.001 266 T HN 0.644 nan 8.240 nan 0.000 0.476 267 V N -0.792 119.100 119.914 -0.037 0.000 3.252 267 V HA 0.260 4.380 4.120 0.000 0.000 0.350 267 V C 0.471 176.551 176.094 -0.023 0.000 1.329 267 V CA -0.799 61.485 62.300 -0.027 0.000 1.258 267 V CB -0.776 31.037 31.823 -0.017 0.000 1.208 267 V HN 0.589 nan 8.190 nan 0.000 0.462 268 D N 1.667 122.050 120.400 -0.028 0.000 2.406 268 D HA -0.004 4.636 4.640 0.000 0.000 0.234 268 D C 0.585 176.874 176.300 -0.018 0.000 1.196 268 D CA 0.561 54.547 54.000 -0.024 0.000 0.881 268 D CB 0.747 41.530 40.800 -0.029 0.000 1.205 268 D HN 0.336 nan 8.370 nan 0.000 0.453 269 Q N 1.021 120.812 119.800 -0.015 0.000 3.151 269 Q HA 0.026 4.366 4.340 0.000 0.000 0.277 269 Q C -0.175 175.820 176.000 -0.010 0.000 1.343 269 Q CA 0.258 56.054 55.803 -0.011 0.000 0.925 269 Q CB -0.763 27.969 28.738 -0.009 0.000 1.771 269 Q HN 0.235 nan 8.270 nan 0.000 0.514 270 T N -0.023 114.525 114.554 -0.010 0.000 3.783 270 T HA 0.014 4.364 4.350 0.000 0.000 0.262 270 T C 0.547 175.245 174.700 -0.005 0.000 1.381 270 T CA -0.142 61.954 62.100 -0.007 0.000 1.155 270 T CB -0.351 68.513 68.868 -0.007 0.000 1.256 270 T HN 0.434 nan 8.240 nan 0.000 0.807 271 T N 2.174 116.726 114.554 -0.004 0.000 2.980 271 T HA -0.219 4.131 4.350 0.000 0.000 0.455 271 T C 1.431 176.129 174.700 -0.002 0.000 0.775 271 T CA 1.476 63.574 62.100 -0.003 0.000 2.318 271 T CB -1.640 67.227 68.868 -0.002 0.000 1.636 271 T HN 1.448 nan 8.240 nan 0.000 0.543 272 G N 1.390 110.188 108.800 -0.004 0.000 2.159 272 G HA2 -0.238 3.722 3.960 0.000 0.000 0.256 272 G HA3 -0.238 3.722 3.960 0.000 0.000 0.256 272 G C 0.271 175.169 174.900 -0.003 0.000 0.977 272 G CA 0.705 45.803 45.100 -0.003 0.000 0.652 272 G HN 1.780 nan 8.290 nan 0.000 0.531 273 S N -0.286 115.411 115.700 -0.006 0.000 2.564 273 S HA 0.618 5.088 4.470 0.000 0.000 0.278 273 S C 0.420 175.012 174.600 -0.013 0.000 1.333 273 S CA -0.209 57.987 58.200 -0.007 0.000 1.048 273 S CB 0.273 63.468 63.200 -0.008 0.000 0.900 273 S HN 0.499 nan 8.310 nan 0.000 0.505 274 I N 3.887 124.448 120.570 -0.015 0.000 2.436 274 I HA 0.334 4.504 4.170 0.000 0.000 0.289 274 I C -0.434 175.660 176.117 -0.038 0.000 1.010 274 I CA -0.366 60.919 61.300 -0.024 0.000 1.098 274 I CB 2.365 40.356 38.000 -0.015 0.000 1.266 274 I HN 0.514 nan 8.210 nan 0.000 0.434 275 T N 6.853 121.372 114.554 -0.057 0.000 2.841 275 T HA 0.653 5.003 4.350 0.000 0.000 0.285 275 T C -0.547 174.083 174.700 -0.115 0.000 0.991 275 T CA -0.528 61.527 62.100 -0.076 0.000 0.966 275 T CB 1.477 70.303 68.868 -0.070 0.000 0.962 275 T HN 0.146 nan 8.240 nan 0.000 0.438 276 L N 2.511 123.651 121.223 -0.138 0.000 2.334 276 L HA 0.726 5.066 4.340 0.000 0.000 0.276 276 L C 0.101 176.878 176.870 -0.154 0.000 1.014 276 L CA -0.865 53.857 54.840 -0.198 0.000 0.815 276 L CB 1.489 43.361 42.059 -0.312 0.000 1.268 276 L HN 0.424 nan 8.230 nan 0.000 0.428 277 R N 2.174 122.573 120.500 -0.169 0.000 2.295 277 R HA 0.817 5.157 4.340 0.000 0.000 0.324 277 R C -0.980 175.289 176.300 -0.052 0.000 0.968 277 R CA -0.103 55.900 56.100 -0.161 0.000 0.837 277 R CB 1.277 31.389 30.300 -0.314 0.000 1.133 277 R HN 0.772 nan 8.270 nan 0.000 0.450 278 A N 4.580 127.450 122.820 0.082 0.000 2.330 278 A HA 0.717 5.037 4.320 0.000 0.000 0.329 278 A C -1.082 176.744 177.584 0.402 0.000 1.135 278 A CA -0.881 51.283 52.037 0.212 0.000 0.817 278 A CB 0.974 20.149 19.000 0.291 0.000 1.269 278 A HN 0.823 nan 8.150 nan 0.000 0.469 279 I N 0.221 120.988 120.570 0.328 0.000 2.499 279 I HA 0.702 4.872 4.170 0.000 0.000 0.288 279 I C -2.034 174.176 176.117 0.154 0.000 1.048 279 I CA -0.592 60.908 61.300 0.334 0.000 1.062 279 I CB 1.170 39.343 38.000 0.288 0.000 1.238 279 I HN 0.498 nan 8.210 nan 0.000 0.426 280 F N 8.074 128.062 119.950 0.063 0.000 2.540 280 F HA 0.604 5.131 4.527 -0.000 0.000 0.317 280 F C -2.175 173.658 175.800 0.055 0.000 1.104 280 F CA -2.351 55.702 58.000 0.089 0.000 0.913 280 F CB 1.740 40.830 39.000 0.149 0.000 1.170 280 F HN 0.268 nan 8.300 nan 0.000 0.450 281 P HA 0.025 nan 4.420 nan 0.000 0.268 281 P C -0.588 176.885 177.300 0.289 0.000 1.204 281 P CA 0.139 63.325 63.100 0.144 0.000 0.768 281 P CB 0.708 32.450 31.700 0.069 0.000 0.842 282 N N 3.611 122.440 118.700 0.215 0.000 2.679 282 N HA 0.171 4.911 4.740 0.000 0.000 0.302 282 N C -1.652 173.989 175.510 0.220 0.000 1.941 282 N CA -2.188 51.047 53.050 0.308 0.000 0.875 282 N CB 0.266 38.888 38.487 0.223 0.000 1.278 282 N HN 0.151 nan 8.380 nan 0.000 0.490 283 P HA -0.022 nan 4.420 nan 0.000 0.221 283 P C -0.061 177.163 177.300 -0.126 0.000 1.150 283 P CA 1.067 64.157 63.100 -0.016 0.000 0.800 283 P CB 0.467 32.146 31.700 -0.035 0.000 0.787 284 D N -1.300 119.086 120.400 -0.022 0.000 2.328 284 D HA -0.028 4.612 4.640 0.000 0.000 0.226 284 D C 0.113 176.433 176.300 0.034 0.000 1.066 284 D CA 0.104 54.078 54.000 -0.044 0.000 0.861 284 D CB -0.607 40.205 40.800 0.019 0.000 0.912 284 D HN 0.201 nan 8.370 nan 0.000 0.521 285 H N 0.055 119.163 119.070 0.065 0.000 2.684 285 H HA -0.169 4.387 4.556 0.000 0.000 0.309 285 H C 0.814 176.170 175.328 0.047 0.000 1.102 285 H CA 0.951 57.025 56.048 0.043 0.000 1.147 285 H CB -2.531 27.243 29.762 0.019 0.000 1.391 285 H HN 0.280 nan 8.280 nan 0.000 0.398 293 V N 0.145 120.087 119.914 0.047 0.000 3.156 293 V HA 0.821 4.941 4.120 0.000 0.000 0.310 293 V C -1.056 175.045 176.094 0.012 0.000 1.234 293 V CA -1.437 60.858 62.300 -0.008 0.000 1.065 293 V CB 2.618 34.371 31.823 -0.115 0.000 1.088 293 V HN 0.683 nan 8.190 nan 0.000 0.451 294 R N 0.585 121.085 120.500 -0.001 0.000 2.513 294 R HA 0.841 5.181 4.340 0.000 0.000 0.301 294 R C -0.799 175.514 176.300 0.021 0.000 0.968 294 R CA -0.381 55.732 56.100 0.021 0.000 0.872 294 R CB 2.115 32.435 30.300 0.033 0.000 1.177 294 R HN 1.106 nan 8.270 nan 0.000 0.444 295 A N 3.893 126.739 122.820 0.043 0.000 2.258 295 A HA 0.436 4.756 4.320 0.000 0.000 0.316 295 A C -0.240 177.409 177.584 0.109 0.000 1.279 295 A CA -0.924 51.166 52.037 0.089 0.000 0.876 295 A CB 0.443 19.508 19.000 0.109 0.000 1.170 295 A HN 0.827 nan 8.150 nan 0.000 0.520 296 R N 2.874 123.450 120.500 0.127 0.000 2.532 296 R HA 0.766 5.106 4.340 0.000 0.000 0.295 296 R C -1.017 175.356 176.300 0.122 0.000 0.968 296 R CA -0.688 55.478 56.100 0.109 0.000 0.916 296 R CB 0.892 31.249 30.300 0.094 0.000 1.124 296 R HN 0.515 nan 8.270 nan 0.000 0.463 297 L N 0.000 121.284 121.223 0.102 0.000 2.949 297 L HA 0.000 4.340 4.340 0.000 0.000 0.249 297 L CA 0.000 54.898 54.840 0.097 0.000 0.813 297 L CB 0.000 42.120 42.059 0.101 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502