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 1rv7_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPI VTIKIGGQLK EALLNTGADD TVLEEVNLPG RWKPKLIGGI DATA SEQUENCE GGFVKVRQYD QVPIEICGHK VIGTVLVGPT PANVIGRNLM TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.322 177.300 0.037 0.000 1.155 1 P CA 0.000 63.132 63.100 0.054 0.000 0.800 1 P CB 0.000 31.741 31.700 0.068 0.000 0.726 2 Q N 1.853 121.675 119.800 0.037 0.000 2.235 2 Q HA 0.661 5.002 4.340 0.001 0.000 0.256 2 Q C -1.154 174.871 176.000 0.042 0.000 0.951 2 Q CA -0.839 54.984 55.803 0.034 0.000 0.890 2 Q CB 1.502 30.262 28.738 0.037 0.000 1.279 2 Q HN 0.453 nan 8.270 nan 0.000 0.444 3 I N 2.745 123.338 120.570 0.039 0.000 2.595 3 I HA 0.072 4.243 4.170 0.001 0.000 0.276 3 I C 0.023 176.166 176.117 0.043 0.000 1.109 3 I CA -0.314 61.013 61.300 0.045 0.000 1.084 3 I CB 1.522 39.541 38.000 0.032 0.000 1.206 3 I HN 0.638 nan 8.210 nan 0.000 0.486 4 T N 3.872 118.472 114.554 0.076 0.000 2.923 4 T HA 0.056 4.407 4.350 0.001 0.000 0.320 4 T C 0.503 175.216 174.700 0.022 0.000 1.074 4 T CA 0.356 62.496 62.100 0.067 0.000 1.131 4 T CB 0.363 69.368 68.868 0.228 0.000 1.058 4 T HN 0.442 nan 8.240 nan 0.000 0.535 5 L N 2.669 123.814 121.223 -0.130 0.000 3.073 5 L HA 0.342 4.682 4.340 0.001 0.000 0.242 5 L C 0.949 177.765 176.870 -0.091 0.000 1.317 5 L CA -0.704 54.079 54.840 -0.095 0.000 1.081 5 L CB -0.449 41.529 42.059 -0.135 0.000 1.456 5 L HN 0.778 nan 8.230 nan 0.000 0.525 6 W N 0.201 121.500 121.300 -0.002 0.000 2.467 6 W HA -0.026 4.635 4.660 0.001 0.000 0.275 6 W C 0.994 177.511 176.519 -0.003 0.000 1.239 6 W CA -0.009 57.334 57.345 -0.004 0.000 1.266 6 W CB 0.171 29.629 29.460 -0.002 0.000 1.112 6 W HN 0.251 nan 8.180 nan 0.000 0.576 7 Q N -0.144 119.783 119.800 0.212 0.000 2.226 7 Q HA 0.384 4.725 4.340 0.001 0.000 0.256 7 Q C -0.332 175.707 176.000 0.066 0.000 0.962 7 Q CA -0.800 55.073 55.803 0.118 0.000 0.887 7 Q CB 0.828 29.625 28.738 0.097 0.000 1.282 7 Q HN -0.108 nan 8.270 nan 0.000 0.449 8 R N 2.559 123.086 120.500 0.044 0.000 2.449 8 R HA 0.115 4.456 4.340 0.001 0.000 0.296 8 R C -1.812 174.503 176.300 0.026 0.000 1.047 8 R CA -1.063 55.052 56.100 0.025 0.000 1.018 8 R CB 0.154 30.465 30.300 0.020 0.000 0.962 8 R HN 0.460 nan 8.270 nan 0.000 0.428 9 P HA 0.006 nan 4.420 nan 0.000 0.249 9 P C -0.666 176.642 177.300 0.014 0.000 1.737 9 P CA 0.461 63.571 63.100 0.017 0.000 1.128 9 P CB -0.043 31.662 31.700 0.008 0.000 1.942 10 I N 3.163 123.743 120.570 0.017 0.000 2.353 10 I HA 0.257 4.428 4.170 0.001 0.000 0.293 10 I C 0.928 177.055 176.117 0.017 0.000 0.992 10 I CA -0.828 60.481 61.300 0.015 0.000 1.268 10 I CB 1.812 39.821 38.000 0.015 0.000 1.387 10 I HN 0.090 nan 8.210 nan 0.000 0.478 11 V N 1.980 121.903 119.914 0.015 0.000 3.164 11 V HA 0.649 4.769 4.120 0.001 0.000 0.313 11 V C -0.357 175.747 176.094 0.016 0.000 1.188 11 V CA -0.530 61.780 62.300 0.018 0.000 1.058 11 V CB 1.998 33.832 31.823 0.018 0.000 1.110 11 V HN 0.619 nan 8.190 nan 0.000 0.453 12 T N 2.680 117.246 114.554 0.019 0.000 2.809 12 T HA 0.607 4.958 4.350 0.001 0.000 0.284 12 T C -0.363 174.349 174.700 0.020 0.000 0.992 12 T CA -0.234 61.876 62.100 0.016 0.000 0.957 12 T CB 0.682 69.559 68.868 0.015 0.000 0.942 12 T HN 0.949 nan 8.240 nan 0.000 0.439 13 I N 1.795 122.374 120.570 0.016 0.000 2.428 13 I HA 0.654 4.824 4.170 0.001 0.000 0.296 13 I C -0.314 175.809 176.117 0.010 0.000 0.985 13 I CA -0.733 60.576 61.300 0.016 0.000 1.260 13 I CB 1.139 39.147 38.000 0.013 0.000 1.389 13 I HN 0.373 nan 8.210 nan 0.000 0.484 14 K N 7.309 127.715 120.400 0.010 0.000 2.244 14 K HA 0.705 5.026 4.320 0.001 0.000 0.260 14 K C -1.558 175.042 176.600 -0.001 0.000 0.951 14 K CA -0.789 55.500 56.287 0.004 0.000 0.826 14 K CB 1.803 34.306 32.500 0.005 0.000 1.108 14 K HN 0.859 nan 8.250 nan 0.000 0.433 15 I N 1.877 122.442 120.570 -0.009 0.000 2.752 15 I HA 0.245 4.416 4.170 0.001 0.000 0.290 15 I C 0.188 176.287 176.117 -0.029 0.000 1.507 15 I CA 0.339 61.628 61.300 -0.018 0.000 1.038 15 I CB 1.831 39.820 38.000 -0.018 0.000 1.390 15 I HN 0.845 nan 8.210 nan 0.000 0.435 16 G N 4.106 112.882 108.800 -0.041 0.000 2.155 16 G HA2 -0.080 3.881 3.960 0.001 0.000 0.257 16 G HA3 -0.080 3.881 3.960 0.001 0.000 0.257 16 G C 1.246 176.126 174.900 -0.034 0.000 0.983 16 G CA 0.977 46.046 45.100 -0.052 0.000 0.676 16 G HN 2.240 nan 8.290 nan 0.000 0.528 17 G N -1.147 107.639 108.800 -0.023 0.000 2.417 17 G HA2 -0.234 3.726 3.960 0.001 0.000 0.233 17 G HA3 -0.234 3.726 3.960 0.001 0.000 0.233 17 G C 0.688 175.580 174.900 -0.013 0.000 1.103 17 G CA 1.465 46.555 45.100 -0.016 0.000 0.647 17 G HN 1.872 nan 8.290 nan 0.000 0.512 18 Q N 0.427 120.217 119.800 -0.016 0.000 2.249 18 Q HA 0.773 5.114 4.340 0.001 0.000 0.226 18 Q C -0.695 175.299 176.000 -0.009 0.000 0.983 18 Q CA -0.625 55.170 55.803 -0.012 0.000 0.930 18 Q CB 1.615 30.344 28.738 -0.015 0.000 1.193 18 Q HN 0.298 nan 8.270 nan 0.000 0.508 19 L N 0.642 121.862 121.223 -0.006 0.000 2.342 19 L HA 0.596 4.937 4.340 0.001 0.000 0.271 19 L C -0.555 176.314 176.870 -0.002 0.000 1.008 19 L CA -0.286 54.553 54.840 -0.002 0.000 0.818 19 L CB 1.985 44.045 42.059 0.000 0.000 1.296 19 L HN 0.718 nan 8.230 nan 0.000 0.427 20 K N 0.214 120.614 120.400 0.000 0.000 2.578 20 K HA 0.540 4.861 4.320 0.001 0.000 0.287 20 K C -1.450 175.152 176.600 0.003 0.000 1.010 20 K CA -0.913 55.374 56.287 -0.000 0.000 0.889 20 K CB 1.612 34.110 32.500 -0.003 0.000 1.514 20 K HN 0.279 nan 8.250 nan 0.000 0.424 21 E N 0.516 120.718 120.200 0.003 0.000 2.266 21 E HA 0.738 5.088 4.350 0.001 0.000 0.277 21 E C -1.416 175.188 176.600 0.005 0.000 1.018 21 E CA -0.185 56.218 56.400 0.006 0.000 0.840 21 E CB 1.675 31.378 29.700 0.005 0.000 1.082 21 E HN 0.584 nan 8.360 nan 0.000 0.395 22 A N 2.643 125.467 122.820 0.007 0.000 2.609 22 A HA 0.669 4.990 4.320 0.001 0.000 0.291 22 A C -1.922 175.666 177.584 0.007 0.000 1.096 22 A CA -0.730 51.311 52.037 0.006 0.000 0.684 22 A CB 1.090 20.094 19.000 0.007 0.000 1.282 22 A HN 0.473 nan 8.150 nan 0.000 0.412 23 L N 1.180 122.406 121.223 0.005 0.000 2.325 23 L HA 0.597 4.937 4.340 0.001 0.000 0.281 23 L C -1.113 175.759 176.870 0.002 0.000 1.004 23 L CA -0.314 54.529 54.840 0.005 0.000 0.823 23 L CB 1.108 43.170 42.059 0.004 0.000 1.236 23 L HN 0.593 nan 8.230 nan 0.000 0.415 24 L N 5.333 126.557 121.223 0.001 0.000 2.433 24 L HA 0.301 4.642 4.340 0.001 0.000 0.284 24 L C -0.099 176.769 176.870 -0.003 0.000 1.120 24 L CA -0.054 54.785 54.840 -0.002 0.000 0.879 24 L CB -0.156 41.900 42.059 -0.005 0.000 1.232 24 L HN 0.634 nan 8.230 nan 0.000 0.454 25 N N 1.705 120.403 118.700 -0.002 0.000 2.511 25 N HA 0.132 4.873 4.740 0.001 0.000 0.249 25 N C 0.948 176.457 175.510 -0.002 0.000 0.971 25 N CA -0.254 52.794 53.050 -0.002 0.000 0.938 25 N CB 1.533 40.020 38.487 0.000 0.000 1.131 25 N HN 0.527 nan 8.380 nan 0.000 0.505 26 T N -1.061 113.491 114.554 -0.003 0.000 3.067 26 T HA 0.067 4.418 4.350 0.001 0.000 0.261 26 T C 1.659 176.360 174.700 0.001 0.000 1.110 26 T CA 0.635 62.735 62.100 -0.000 0.000 1.113 26 T CB 0.037 68.906 68.868 0.001 0.000 0.917 26 T HN 0.343 nan 8.240 nan 0.000 0.499 27 G N 1.217 110.017 108.800 -0.000 0.000 2.511 27 G HA2 0.406 4.366 3.960 0.001 0.000 0.217 27 G HA3 0.406 4.366 3.960 0.001 0.000 0.217 27 G C 0.642 175.544 174.900 0.004 0.000 1.133 27 G CA 0.126 45.227 45.100 0.001 0.000 0.792 27 G HN 0.809 nan 8.290 nan 0.000 0.539 28 A N 0.958 123.781 122.820 0.004 0.000 2.289 28 A HA 0.505 4.826 4.320 0.001 0.000 0.298 28 A C 0.718 178.306 177.584 0.008 0.000 1.208 28 A CA 0.192 52.233 52.037 0.007 0.000 0.845 28 A CB 0.731 19.735 19.000 0.006 0.000 1.125 28 A HN 0.292 nan 8.150 nan 0.000 0.517 29 D N 1.011 121.417 120.400 0.010 0.000 2.389 29 D HA 0.086 4.727 4.640 0.001 0.000 0.206 29 D C -0.163 176.143 176.300 0.011 0.000 1.055 29 D CA 0.404 54.410 54.000 0.010 0.000 0.856 29 D CB 0.415 41.222 40.800 0.010 0.000 0.957 29 D HN 0.362 nan 8.370 nan 0.000 0.509 30 D N -0.876 119.532 120.400 0.012 0.000 2.566 30 D HA 0.339 4.980 4.640 0.001 0.000 0.254 30 D C -0.860 175.449 176.300 0.014 0.000 1.090 30 D CA -0.502 53.507 54.000 0.014 0.000 1.034 30 D CB 2.145 42.954 40.800 0.015 0.000 1.434 30 D HN -0.178 nan 8.370 nan 0.000 0.509 31 T N 0.629 115.193 114.554 0.017 0.000 2.833 31 T HA 0.415 4.765 4.350 0.001 0.000 0.297 31 T C -0.302 174.409 174.700 0.018 0.000 1.015 31 T CA -0.530 61.579 62.100 0.016 0.000 0.963 31 T CB 1.000 69.879 68.868 0.019 0.000 0.955 31 T HN 0.051 nan 8.240 nan 0.000 0.449 32 V N 4.926 124.848 119.914 0.013 0.000 2.398 32 V HA 0.600 4.721 4.120 0.001 0.000 0.286 32 V C -0.510 175.589 176.094 0.008 0.000 1.026 32 V CA -0.955 61.352 62.300 0.011 0.000 0.868 32 V CB 1.079 32.906 31.823 0.007 0.000 0.982 32 V HN 0.621 nan 8.190 nan 0.000 0.443 33 L N 4.178 125.405 121.223 0.007 0.000 2.346 33 L HA 0.508 4.849 4.340 0.001 0.000 0.274 33 L C 0.697 177.565 176.870 -0.004 0.000 1.007 33 L CA -0.370 54.471 54.840 0.001 0.000 0.818 33 L CB 1.592 43.650 42.059 -0.002 0.000 1.284 33 L HN 0.867 nan 8.230 nan 0.000 0.424 34 E N 2.212 122.408 120.200 -0.006 0.000 2.665 34 E HA 0.001 4.352 4.350 0.001 0.000 0.269 34 E C -0.823 175.770 176.600 -0.012 0.000 1.432 34 E CA -0.513 55.882 56.400 -0.008 0.000 1.176 34 E CB 0.273 29.968 29.700 -0.008 0.000 0.966 34 E HN 0.552 nan 8.360 nan 0.000 0.581 35 E N 0.030 120.222 120.200 -0.013 0.000 2.373 35 E HA 0.346 4.696 4.350 0.001 0.000 0.267 35 E C -0.266 176.323 176.600 -0.019 0.000 1.032 35 E CA -0.538 55.852 56.400 -0.016 0.000 0.889 35 E CB 1.488 31.180 29.700 -0.014 0.000 0.984 35 E HN 0.323 nan 8.360 nan 0.000 0.425 36 V N 1.684 121.582 119.914 -0.027 0.000 3.177 36 V HA 0.253 4.374 4.120 0.001 0.000 0.287 36 V C -0.851 175.201 176.094 -0.070 0.000 1.465 36 V CA -1.097 61.175 62.300 -0.046 0.000 1.020 36 V CB 2.311 34.102 31.823 -0.054 0.000 1.152 36 V HN 0.858 nan 8.190 nan 0.000 0.448 37 N N 3.378 122.030 118.700 -0.080 0.000 2.269 37 N HA 0.733 5.474 4.740 0.001 0.000 0.304 37 N C -1.842 173.569 175.510 -0.165 0.000 1.072 37 N CA -0.380 52.615 53.050 -0.091 0.000 0.802 37 N CB 2.146 40.607 38.487 -0.044 0.000 1.348 37 N HN 0.693 nan 8.380 nan 0.000 0.484 38 L N 2.093 123.131 121.223 -0.309 0.000 2.350 38 L HA 0.595 4.936 4.340 0.001 0.000 0.260 38 L C -2.173 174.542 176.870 -0.259 0.000 1.015 38 L CA -1.873 52.733 54.840 -0.390 0.000 0.821 38 L CB 2.609 44.136 42.059 -0.888 0.000 1.370 38 L HN 0.473 nan 8.230 nan 0.000 0.416 39 P HA 0.270 nan 4.420 nan 0.000 0.276 39 P C 0.229 177.610 177.300 0.135 0.000 1.244 39 P CA 0.395 63.507 63.100 0.021 0.000 0.801 39 P CB 1.217 32.924 31.700 0.011 0.000 1.006 40 G N 1.448 110.345 108.800 0.162 0.000 2.547 40 G HA2 -0.250 3.711 3.960 0.001 0.000 0.271 40 G HA3 -0.250 3.711 3.960 0.001 0.000 0.271 40 G C -0.255 174.823 174.900 0.297 0.000 1.209 40 G CA 0.389 45.596 45.100 0.179 0.000 0.959 40 G HN 0.994 nan 8.290 nan 0.000 0.563 41 R N 0.258 120.897 120.500 0.232 0.000 2.643 41 R HA 0.733 5.073 4.340 0.001 0.000 0.272 41 R C 0.202 176.626 176.300 0.207 0.000 0.995 41 R CA -0.334 55.811 56.100 0.076 0.000 1.032 41 R CB 1.235 31.510 30.300 -0.042 0.000 1.126 41 R HN 1.344 nan 8.270 nan 0.000 0.505 42 W N 0.391 121.609 121.300 -0.138 0.000 3.005 42 W HA 0.514 5.174 4.660 0.000 0.000 0.343 42 W C -2.026 174.344 176.519 -0.249 0.000 1.243 42 W CA -1.151 55.977 57.345 -0.363 0.000 1.186 42 W CB 0.939 29.873 29.460 -0.877 0.000 1.453 42 W HN 0.441 nan 8.180 nan 0.000 0.575 43 K N 1.920 122.648 120.400 0.547 0.000 2.501 43 K HA 0.446 4.767 4.320 0.001 0.000 0.252 43 K C -2.490 174.368 176.600 0.429 0.000 0.934 43 K CA -1.697 54.842 56.287 0.420 0.000 0.797 43 K CB 2.512 35.081 32.500 0.116 0.000 1.270 43 K HN 0.047 nan 8.250 nan 0.000 0.431 44 P HA 0.068 nan 4.420 nan 0.000 0.271 44 P C -0.956 176.381 177.300 0.061 0.000 1.238 44 P CA -0.180 63.040 63.100 0.200 0.000 0.794 44 P CB 0.661 32.501 31.700 0.233 0.000 0.959 45 K N 0.301 120.704 120.400 0.005 0.000 2.622 45 K HA 0.419 4.740 4.320 0.001 0.000 0.263 45 K C -1.775 174.814 176.600 -0.019 0.000 0.947 45 K CA -0.354 55.923 56.287 -0.017 0.000 0.885 45 K CB 0.384 32.872 32.500 -0.021 0.000 1.362 45 K HN 0.305 nan 8.250 nan 0.000 0.413 46 L N 5.317 126.519 121.223 -0.036 0.000 2.334 46 L HA 0.735 5.075 4.340 0.001 0.000 0.272 46 L C 0.239 177.124 176.870 0.025 0.000 1.020 46 L CA -1.149 53.692 54.840 0.003 0.000 0.812 46 L CB 1.258 43.279 42.059 -0.063 0.000 1.264 46 L HN 0.788 nan 8.230 nan 0.000 0.439 47 I N -2.109 118.532 120.570 0.119 0.000 3.352 47 I HA 0.894 5.065 4.170 0.001 0.000 0.316 47 I C 0.387 176.638 176.117 0.224 0.000 1.214 47 I CA -0.491 60.888 61.300 0.133 0.000 0.934 47 I CB 1.773 39.814 38.000 0.068 0.000 1.310 47 I HN 0.701 nan 8.210 nan 0.000 0.475 48 G N 1.123 110.024 108.800 0.169 0.000 2.547 48 G HA2 0.201 4.162 3.960 0.001 0.000 0.271 48 G HA3 0.201 4.162 3.960 0.001 0.000 0.271 48 G C 0.786 175.778 174.900 0.154 0.000 1.209 48 G CA 0.950 46.114 45.100 0.106 0.000 0.959 48 G HN 2.601 nan 8.290 nan 0.000 0.563 49 G N -2.476 106.224 108.800 -0.167 0.000 2.205 49 G HA2 -0.021 3.940 3.960 0.001 0.000 0.180 49 G HA3 -0.021 3.940 3.960 0.001 0.000 0.180 49 G C 0.372 174.989 174.900 -0.472 0.000 1.004 49 G CA 0.521 45.079 45.100 -0.903 0.000 0.670 49 G HN 1.461 nan 8.290 nan 0.000 0.496 50 I N 2.409 122.850 120.570 -0.215 0.000 2.372 50 I HA 0.394 4.565 4.170 0.001 0.000 0.298 50 I C 1.682 177.706 176.117 -0.156 0.000 1.137 50 I CA 1.724 62.939 61.300 -0.141 0.000 1.314 50 I CB -0.465 37.494 38.000 -0.067 0.000 1.444 50 I HN 1.158 nan 8.210 nan 0.000 0.541 51 G N 4.393 113.083 108.800 -0.183 0.000 2.136 51 G HA2 -0.038 3.923 3.960 0.001 0.000 0.242 51 G HA3 -0.038 3.923 3.960 0.001 0.000 0.242 51 G C 0.484 175.280 174.900 -0.173 0.000 0.989 51 G CA 0.037 45.047 45.100 -0.150 0.000 0.682 51 G HN 1.395 nan 8.290 nan 0.000 0.522 52 G N -1.814 106.806 108.800 -0.300 0.000 2.379 52 G HA2 0.468 4.428 3.960 0.001 0.000 0.609 52 G HA3 0.468 4.428 3.960 0.001 0.000 0.609 52 G C -0.625 174.026 174.900 -0.415 0.000 1.484 52 G CA -0.419 44.501 45.100 -0.302 0.000 0.921 52 G HN 1.010 nan 8.290 nan 0.000 0.658 53 F N 0.746 120.693 119.950 -0.004 0.000 2.404 53 F HA 0.550 5.077 4.527 0.000 0.000 0.345 53 F C 1.248 177.043 175.800 -0.008 0.000 1.110 53 F CA -0.454 57.543 58.000 -0.005 0.000 1.130 53 F CB 1.751 40.748 39.000 -0.004 0.000 1.129 53 F HN 0.557 nan 8.300 nan 0.000 0.500 54 V N 1.704 121.679 119.914 0.102 0.000 2.649 54 V HA 0.354 4.474 4.120 0.001 0.000 0.292 54 V C -0.131 176.014 176.094 0.084 0.000 1.055 54 V CA -0.931 61.408 62.300 0.066 0.000 1.023 54 V CB 1.238 33.078 31.823 0.027 0.000 0.992 54 V HN 0.838 nan 8.190 nan 0.000 0.480 55 K N 4.063 124.492 120.400 0.049 0.000 2.172 55 K HA 0.707 5.028 4.320 0.001 0.000 0.276 55 K C -0.728 175.857 176.600 -0.025 0.000 1.013 55 K CA -0.434 55.866 56.287 0.023 0.000 0.913 55 K CB 1.655 34.167 32.500 0.019 0.000 1.055 55 K HN 1.017 nan 8.250 nan 0.000 0.461 56 V N 0.414 120.293 119.914 -0.059 0.000 3.182 56 V HA 0.593 4.714 4.120 0.001 0.000 0.308 56 V C -0.981 174.986 176.094 -0.211 0.000 1.240 56 V CA -1.393 60.843 62.300 -0.108 0.000 1.063 56 V CB 1.570 33.354 31.823 -0.065 0.000 1.076 56 V HN 0.778 nan 8.190 nan 0.000 0.446 57 R N 0.965 121.259 120.500 -0.344 0.000 2.297 57 R HA 0.453 4.794 4.340 0.001 0.000 0.308 57 R C -0.505 175.574 176.300 -0.369 0.000 1.029 57 R CA -0.459 55.294 56.100 -0.579 0.000 0.929 57 R CB 1.424 31.047 30.300 -1.129 0.000 1.046 57 R HN 0.850 nan 8.270 nan 0.000 0.461 58 Q N 3.631 123.271 119.800 -0.266 0.000 2.406 58 Q HA 0.130 4.471 4.340 0.001 0.000 0.242 58 Q C -1.285 174.619 176.000 -0.161 0.000 1.036 58 Q CA -0.237 55.489 55.803 -0.129 0.000 0.904 58 Q CB 0.437 29.162 28.738 -0.022 0.000 1.244 58 Q HN 0.510 nan 8.270 nan 0.000 0.478 59 Y N 2.286 122.626 120.300 0.067 0.000 2.308 59 Y HA 0.247 4.798 4.550 0.002 0.000 0.329 59 Y C 0.174 176.116 175.900 0.070 0.000 1.111 59 Y CA -0.345 57.815 58.100 0.100 0.000 1.179 59 Y CB 1.162 39.659 38.460 0.061 0.000 1.201 59 Y HN 0.517 nan 8.280 nan 0.000 0.483 60 D N 2.435 122.957 120.400 0.203 0.000 2.340 60 D HA 0.173 4.814 4.640 0.001 0.000 0.240 60 D C -0.809 175.556 176.300 0.108 0.000 1.001 60 D CA -0.612 53.458 54.000 0.117 0.000 0.888 60 D CB 1.716 42.563 40.800 0.079 0.000 1.310 60 D HN 0.584 nan 8.370 nan 0.000 0.474 61 Q N -0.631 119.214 119.800 0.077 0.000 2.447 61 Q HA -0.142 4.199 4.340 0.001 0.000 0.348 61 Q C -0.871 175.167 176.000 0.063 0.000 1.421 61 Q CA 0.170 56.010 55.803 0.061 0.000 0.978 61 Q CB -1.491 27.277 28.738 0.050 0.000 1.191 61 Q HN 0.190 nan 8.270 nan 0.000 0.371 62 V N 0.769 120.719 119.914 0.060 0.000 2.370 62 V HA 0.310 4.430 4.120 0.001 0.000 0.279 62 V C -1.806 174.301 176.094 0.022 0.000 1.029 62 V CA -1.971 60.352 62.300 0.038 0.000 0.870 62 V CB 1.391 33.235 31.823 0.035 0.000 0.984 62 V HN 0.166 nan 8.190 nan 0.000 0.451 63 P HA 0.144 nan 4.420 nan 0.000 0.260 63 P C -0.719 176.585 177.300 0.007 0.000 1.172 63 P CA 0.947 64.053 63.100 0.011 0.000 0.760 63 P CB 0.184 31.886 31.700 0.004 0.000 0.773 64 I N 1.495 122.073 120.570 0.014 0.000 2.775 64 I HA 0.344 4.515 4.170 0.001 0.000 0.295 64 I C -0.144 175.988 176.117 0.024 0.000 1.287 64 I CA -0.764 60.544 61.300 0.014 0.000 1.029 64 I CB 2.653 40.663 38.000 0.016 0.000 1.282 64 I HN 0.172 nan 8.210 nan 0.000 0.426 65 E N 4.551 124.765 120.200 0.023 0.000 2.195 65 E HA 0.739 5.090 4.350 0.001 0.000 0.271 65 E C -1.675 174.954 176.600 0.049 0.000 0.923 65 E CA -0.659 55.763 56.400 0.037 0.000 0.790 65 E CB 1.718 31.433 29.700 0.024 0.000 1.155 65 E HN 0.420 nan 8.360 nan 0.000 0.402 66 I N 3.283 123.901 120.570 0.080 0.000 2.466 66 I HA 0.193 4.363 4.170 0.001 0.000 0.289 66 I C -0.469 175.718 176.117 0.117 0.000 1.026 66 I CA -0.627 60.716 61.300 0.072 0.000 1.078 66 I CB 1.521 39.551 38.000 0.050 0.000 1.249 66 I HN 0.726 nan 8.210 nan 0.000 0.429 67 C N 5.703 125.060 119.300 0.095 0.000 3.744 67 C HA -0.064 4.397 4.460 0.001 0.000 0.290 67 C C 1.713 176.793 174.990 0.150 0.000 1.385 67 C CA 0.834 59.931 59.018 0.133 0.000 2.099 67 C CB -2.526 25.315 27.740 0.169 0.000 1.359 67 C HN 1.434 nan 8.230 nan 0.000 0.629 68 G N -0.744 108.082 108.800 0.043 0.000 2.189 68 G HA2 -0.311 3.649 3.960 0.001 0.000 0.267 68 G HA3 -0.311 3.649 3.960 0.001 0.000 0.267 68 G C -0.145 174.678 174.900 -0.127 0.000 0.975 68 G CA 0.813 45.882 45.100 -0.053 0.000 0.644 68 G HN 0.930 nan 8.290 nan 0.000 0.537 69 H N 1.466 120.538 119.070 0.005 0.000 3.224 69 H HA 0.395 4.952 4.556 0.001 0.000 0.265 69 H C 0.762 176.093 175.328 0.004 0.000 1.461 69 H CA 0.325 56.376 56.048 0.005 0.000 1.509 69 H CB 0.239 30.004 29.762 0.006 0.000 1.686 69 H HN 0.260 nan 8.280 nan 0.000 0.514 70 K N 2.460 122.884 120.400 0.041 0.000 2.349 70 K HA 0.283 4.604 4.320 0.001 0.000 0.288 70 K C -0.463 176.170 176.600 0.055 0.000 1.058 70 K CA -0.169 56.141 56.287 0.037 0.000 0.953 70 K CB 1.173 33.677 32.500 0.007 0.000 0.997 70 K HN 0.220 nan 8.250 nan 0.000 0.477 71 V N 4.288 124.233 119.914 0.052 0.000 3.141 71 V HA 0.507 4.627 4.120 0.001 0.000 0.312 71 V C -1.059 175.055 176.094 0.034 0.000 1.157 71 V CA -1.034 61.294 62.300 0.048 0.000 1.041 71 V CB 2.353 34.208 31.823 0.053 0.000 1.071 71 V HN 0.664 nan 8.190 nan 0.000 0.441 72 I N 1.645 122.233 120.570 0.031 0.000 2.468 72 I HA 0.792 4.963 4.170 0.001 0.000 0.284 72 I C -0.195 175.940 176.117 0.031 0.000 1.038 72 I CA 0.103 61.420 61.300 0.028 0.000 1.083 72 I CB 1.324 39.340 38.000 0.026 0.000 1.223 72 I HN 0.752 nan 8.210 nan 0.000 0.443 73 G N 3.648 112.468 108.800 0.034 0.000 2.704 73 G HA2 0.340 4.301 3.960 0.001 0.000 0.293 73 G HA3 0.340 4.301 3.960 0.001 0.000 0.293 73 G C -0.991 173.939 174.900 0.050 0.000 1.421 73 G CA -0.529 44.593 45.100 0.037 0.000 0.870 73 G HN 0.368 nan 8.290 nan 0.000 0.492 74 T N 0.357 114.942 114.554 0.053 0.000 2.849 74 T HA 0.290 4.641 4.350 0.001 0.000 0.289 74 T C 0.006 174.747 174.700 0.069 0.000 1.010 74 T CA 0.570 62.710 62.100 0.067 0.000 1.161 74 T CB 0.428 69.327 68.868 0.051 0.000 0.989 74 T HN 0.561 nan 8.240 nan 0.000 0.523 75 V N 5.895 125.869 119.914 0.100 0.000 2.509 75 V HA 0.273 4.393 4.120 0.001 0.000 0.289 75 V C -0.072 176.089 176.094 0.112 0.000 1.026 75 V CA -0.896 61.457 62.300 0.087 0.000 0.872 75 V CB 1.327 33.198 31.823 0.080 0.000 1.017 75 V HN 0.710 nan 8.190 nan 0.000 0.436 76 L N 4.924 126.185 121.223 0.064 0.000 2.426 76 L HA 0.568 4.909 4.340 0.001 0.000 0.271 76 L C -0.160 176.741 176.870 0.052 0.000 1.169 76 L CA -0.322 54.543 54.840 0.041 0.000 0.836 76 L CB 0.635 42.694 42.059 0.000 0.000 1.112 76 L HN 0.323 nan 8.230 nan 0.000 0.465 77 V N 1.979 121.917 119.914 0.041 0.000 2.409 77 V HA 0.903 5.024 4.120 0.001 0.000 0.291 77 V C 0.521 176.586 176.094 -0.048 0.000 1.020 77 V CA 0.350 62.665 62.300 0.025 0.000 0.848 77 V CB 0.661 32.566 31.823 0.137 0.000 0.990 77 V HN 1.082 nan 8.190 nan 0.000 0.430 78 G N 6.308 115.089 108.800 -0.033 0.000 2.198 78 G HA2 0.171 4.131 3.960 0.001 0.000 0.057 78 G HA3 0.171 4.131 3.960 0.001 0.000 0.057 78 G C -3.257 171.627 174.900 -0.028 0.000 0.803 78 G CA -0.266 44.806 45.100 -0.047 0.000 1.140 78 G HN 0.529 nan 8.290 nan 0.000 0.405 79 P HA 0.541 nan 4.420 nan 0.000 0.301 79 P C -1.192 176.102 177.300 -0.009 0.000 1.348 79 P CA -0.090 63.001 63.100 -0.014 0.000 0.826 79 P CB 1.858 33.551 31.700 -0.012 0.000 0.945 80 T N 3.258 117.807 114.554 -0.007 0.000 3.143 80 T HA 0.376 4.726 4.350 0.001 0.000 0.312 80 T C -1.932 172.765 174.700 -0.004 0.000 0.986 80 T CA -1.827 60.270 62.100 -0.004 0.000 1.024 80 T CB 0.650 69.517 68.868 -0.003 0.000 1.030 80 T HN 0.020 nan 8.240 nan 0.000 0.448 81 P HA -0.001 nan 4.420 nan 0.000 0.220 81 P C -0.024 177.275 177.300 -0.002 0.000 1.146 81 P CA 1.340 64.438 63.100 -0.003 0.000 0.816 81 P CB 0.082 31.780 31.700 -0.003 0.000 0.764 82 A N -2.788 120.031 122.820 -0.001 0.000 2.588 82 A HA 0.194 4.515 4.320 0.001 0.000 0.305 82 A C -0.899 176.685 177.584 0.000 0.000 0.991 82 A CA -0.919 51.118 52.037 -0.000 0.000 0.784 82 A CB -0.197 18.803 19.000 0.001 0.000 1.189 82 A HN -0.164 nan 8.150 nan 0.000 0.390 83 N N 0.099 118.799 118.700 0.000 0.000 2.138 83 N HA 0.192 4.932 4.740 0.001 0.000 0.271 83 N C -0.409 175.103 175.510 0.003 0.000 1.272 83 N CA 0.939 53.990 53.050 0.002 0.000 0.819 83 N CB 0.423 38.911 38.487 0.002 0.000 1.052 83 N HN 0.740 nan 8.380 nan 0.000 0.479 84 V N 4.145 124.061 119.914 0.004 0.000 2.569 84 V HA 0.394 4.514 4.120 0.001 0.000 0.301 84 V C 0.282 176.380 176.094 0.006 0.000 1.044 84 V CA -0.698 61.605 62.300 0.005 0.000 0.874 84 V CB 1.871 33.697 31.823 0.005 0.000 1.002 84 V HN 0.407 nan 8.190 nan 0.000 0.424 85 I N 3.888 124.461 120.570 0.005 0.000 2.331 85 I HA 0.641 4.812 4.170 0.001 0.000 0.292 85 I C 0.932 177.051 176.117 0.004 0.000 0.998 85 I CA 0.148 61.451 61.300 0.005 0.000 1.267 85 I CB 1.605 39.606 38.000 0.003 0.000 1.386 85 I HN 0.775 nan 8.210 nan 0.000 0.476 86 G N 4.922 113.725 108.800 0.005 0.000 2.938 86 G HA2 0.364 4.324 3.960 0.001 0.000 0.258 86 G HA3 0.364 4.324 3.960 0.001 0.000 0.258 86 G C 0.636 175.537 174.900 0.002 0.000 1.356 86 G CA -0.488 44.614 45.100 0.004 0.000 1.052 86 G HN 0.553 nan 8.290 nan 0.000 0.550 87 R N 0.192 120.694 120.500 0.003 0.000 2.096 87 R HA -0.132 4.209 4.340 0.001 0.000 0.235 87 R C 2.634 178.935 176.300 0.002 0.000 1.127 87 R CA 1.534 57.635 56.100 0.001 0.000 0.968 87 R CB -0.295 30.006 30.300 0.003 0.000 0.861 87 R HN 0.722 nan 8.270 nan 0.000 0.440 88 N N 0.848 119.551 118.700 0.006 0.000 2.096 88 N HA -0.234 4.507 4.740 0.001 0.000 0.195 88 N C 1.380 176.895 175.510 0.008 0.000 1.017 88 N CA 1.634 54.689 53.050 0.009 0.000 0.870 88 N CB -0.271 38.224 38.487 0.014 0.000 1.024 88 N HN 0.161 nan 8.380 nan 0.000 0.434 89 L N 0.048 121.275 121.223 0.006 0.000 2.416 89 L HA 0.267 4.608 4.340 0.001 0.000 0.216 89 L C 2.483 179.350 176.870 -0.005 0.000 1.098 89 L CA 0.467 55.310 54.840 0.006 0.000 0.840 89 L CB -0.789 41.275 42.059 0.009 0.000 0.981 89 L HN 0.200 nan 8.230 nan 0.000 0.462 90 M N -0.687 118.907 119.600 -0.010 0.000 2.236 90 M HA -0.118 4.362 4.480 0.001 0.000 0.266 90 M C 2.186 178.470 176.300 -0.026 0.000 1.070 90 M CA 1.780 57.066 55.300 -0.025 0.000 1.137 90 M CB -0.446 32.140 32.600 -0.023 0.000 1.378 90 M HN 0.331 nan 8.290 nan 0.000 0.426 91 T N -1.525 113.020 114.554 -0.015 0.000 2.867 91 T HA -0.121 4.230 4.350 0.001 0.000 0.268 91 T C 1.661 176.354 174.700 -0.011 0.000 1.057 91 T CA 0.860 62.952 62.100 -0.013 0.000 1.136 91 T CB -0.232 68.634 68.868 -0.005 0.000 0.874 91 T HN 0.336 nan 8.240 nan 0.000 0.466 92 Q N 0.899 120.696 119.800 -0.005 0.000 2.425 92 Q HA 0.274 4.615 4.340 0.001 0.000 0.204 92 Q C 2.156 178.159 176.000 0.005 0.000 0.933 92 Q CA 0.559 56.365 55.803 0.006 0.000 0.939 92 Q CB -0.062 28.684 28.738 0.015 0.000 1.044 92 Q HN 0.901 nan 8.270 nan 0.000 0.513 93 I N -5.461 115.094 120.570 -0.026 0.000 4.139 93 I HA 0.453 4.624 4.170 0.001 0.000 0.335 93 I C 0.978 177.017 176.117 -0.131 0.000 1.327 93 I CA 0.457 61.713 61.300 -0.074 0.000 1.112 93 I CB 0.650 38.560 38.000 -0.151 0.000 1.058 93 I HN 0.044 nan 8.210 nan 0.000 0.396 94 G N 1.427 110.182 108.800 -0.075 0.000 2.131 94 G HA2 -0.278 3.683 3.960 0.001 0.000 0.223 94 G HA3 -0.278 3.683 3.960 0.001 0.000 0.223 94 G C 0.301 175.155 174.900 -0.076 0.000 0.990 94 G CA -0.014 45.049 45.100 -0.062 0.000 0.671 94 G HN 0.541 nan 8.290 nan 0.000 0.521 95 C N 2.361 121.608 119.300 -0.087 0.000 2.642 95 C HA 0.639 5.100 4.460 0.001 0.000 0.420 95 C C 1.372 176.338 174.990 -0.040 0.000 1.349 95 C CA 1.101 60.078 59.018 -0.068 0.000 1.821 95 C CB -0.641 27.061 27.740 -0.064 0.000 2.637 95 C HN 1.033 nan 8.230 nan 0.000 0.605 96 T N 5.268 119.804 114.554 -0.031 0.000 2.916 96 T HA 0.562 4.912 4.350 0.001 0.000 0.292 96 T C -0.787 173.910 174.700 -0.004 0.000 1.064 96 T CA -1.025 61.064 62.100 -0.018 0.000 1.011 96 T CB 1.028 69.880 68.868 -0.026 0.000 1.152 96 T HN 0.385 nan 8.240 nan 0.000 0.510 97 L N 2.610 123.838 121.223 0.009 0.000 2.305 97 L HA 0.524 4.865 4.340 0.001 0.000 0.281 97 L C -0.325 176.562 176.870 0.029 0.000 1.085 97 L CA 0.044 54.910 54.840 0.045 0.000 0.813 97 L CB 0.555 42.663 42.059 0.082 0.000 1.157 97 L HN 0.743 nan 8.230 nan 0.000 0.436 98 N N 4.679 123.424 118.700 0.076 0.000 2.533 98 N HA 0.501 5.241 4.740 0.001 0.000 0.289 98 N C -0.878 174.727 175.510 0.158 0.000 1.103 98 N CA -0.231 52.828 53.050 0.015 0.000 0.877 98 N CB 1.863 40.355 38.487 0.009 0.000 1.419 98 N HN 0.397 nan 8.380 nan 0.000 0.517 99 F N 0.000 119.938 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.019 0.000 1.383 99 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574