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 2x9s_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.448 176.300 0.247 0.000 1.140 1 M CA 0.000 55.375 55.300 0.125 0.000 0.988 1 M CB 0.000 32.661 32.600 0.101 0.000 1.302 2 F N -0.426 119.531 119.950 0.011 0.000 2.550 2 F HA 0.563 5.090 4.527 0.000 0.000 0.269 2 F C -1.031 174.780 175.800 0.018 0.000 1.288 2 F CA 1.237 59.246 58.000 0.014 0.000 1.062 2 F CB -0.279 38.728 39.000 0.012 0.000 2.161 2 F HN 0.931 nan 8.300 nan 0.000 0.183 3 A N 1.274 124.351 122.820 0.428 0.000 2.435 3 A HA 0.033 4.353 4.320 0.000 0.000 0.686 3 A C -1.175 176.449 177.584 0.067 0.000 0.138 3 A CA 0.395 52.566 52.037 0.222 0.000 0.025 3 A CB -1.857 17.214 19.000 0.118 0.000 3.974 3 A HN 0.788 nan 8.150 nan 0.000 0.548 4 I N 2.998 123.636 120.570 0.114 0.000 2.382 4 I HA 0.510 4.680 4.170 0.000 0.000 0.285 4 I C 0.272 176.435 176.117 0.077 0.000 1.007 4 I CA -0.737 60.602 61.300 0.065 0.000 1.142 4 I CB 1.564 39.618 38.000 0.090 0.000 1.289 4 I HN 0.779 nan 8.210 nan 0.000 0.453 5 V N 7.227 127.193 119.914 0.086 0.000 2.667 5 V HA 0.486 4.606 4.120 0.000 0.000 0.308 5 V C -0.523 175.655 176.094 0.139 0.000 1.048 5 V CA -0.531 61.825 62.300 0.093 0.000 0.928 5 V CB 2.152 34.018 31.823 0.071 0.000 1.004 5 V HN 0.751 nan 8.190 nan 0.000 0.444 6 K N 3.064 123.531 120.400 0.113 0.000 2.185 6 K HA 0.687 5.007 4.320 0.000 0.000 0.269 6 K C -0.934 175.749 176.600 0.138 0.000 0.987 6 K CA -0.231 56.135 56.287 0.132 0.000 0.865 6 K CB 1.550 34.097 32.500 0.078 0.000 1.090 6 K HN 0.897 nan 8.250 nan 0.000 0.450 7 T N 1.628 116.305 114.554 0.205 0.000 3.047 7 T HA 0.426 4.776 4.350 0.000 0.000 0.340 7 T C 0.016 174.827 174.700 0.184 0.000 1.421 7 T CA 0.399 62.584 62.100 0.142 0.000 1.090 7 T CB 1.065 69.964 68.868 0.052 0.000 1.292 7 T HN 0.845 nan 8.240 nan 0.000 0.480 8 G N 1.833 110.699 108.800 0.111 0.000 2.168 8 G HA2 0.092 4.052 3.960 0.000 0.000 0.257 8 G HA3 0.092 4.052 3.960 0.000 0.000 0.257 8 G C 1.302 176.266 174.900 0.108 0.000 0.997 8 G CA 1.110 46.275 45.100 0.108 0.000 0.708 8 G HN 2.301 nan 8.290 nan 0.000 0.520 9 G N -1.825 107.031 108.800 0.093 0.000 2.136 9 G HA2 -0.143 3.817 3.960 0.000 0.000 0.242 9 G HA3 -0.143 3.817 3.960 0.000 0.000 0.242 9 G C 0.095 175.027 174.900 0.054 0.000 0.989 9 G CA 1.265 46.403 45.100 0.063 0.000 0.682 9 G HN 1.184 nan 8.290 nan 0.000 0.522 10 K N -0.953 119.502 120.400 0.091 0.000 2.522 10 K HA 0.613 4.933 4.320 0.000 0.000 0.275 10 K C -0.383 176.201 176.600 -0.027 0.000 1.006 10 K CA -0.889 55.389 56.287 -0.015 0.000 0.890 10 K CB 1.506 33.963 32.500 -0.072 0.000 1.475 10 K HN 0.216 nan 8.250 nan 0.000 0.441 11 Q N 0.633 120.264 119.800 -0.282 0.000 2.301 11 Q HA 0.532 4.872 4.340 0.000 0.000 0.267 11 Q C -1.330 174.372 176.000 -0.496 0.000 1.035 11 Q CA -0.866 54.831 55.803 -0.177 0.000 0.856 11 Q CB 1.825 30.505 28.738 -0.096 0.000 1.337 11 Q HN 0.429 nan 8.270 nan 0.000 0.450 12 Y N -0.739 119.549 120.300 -0.020 0.000 2.588 12 Y HA 0.422 4.972 4.550 0.000 0.000 0.343 12 Y C -0.613 175.245 175.900 -0.071 0.000 1.065 12 Y CA -1.185 56.890 58.100 -0.041 0.000 1.038 12 Y CB 1.964 40.402 38.460 -0.036 0.000 1.297 12 Y HN 0.475 nan 8.280 nan 0.000 0.467 13 R N 2.236 122.759 120.500 0.039 0.000 2.471 13 R HA 0.555 4.895 4.340 0.000 0.000 0.292 13 R C -1.289 174.945 176.300 -0.110 0.000 1.192 13 R CA -0.488 55.537 56.100 -0.126 0.000 1.257 13 R CB -0.011 30.141 30.300 -0.245 0.000 1.130 13 R HN 0.576 nan 8.270 nan 0.000 0.558 14 V N -0.299 119.573 119.914 -0.070 0.000 3.036 14 V HA 0.579 4.699 4.120 0.000 0.000 0.308 14 V C -0.006 176.043 176.094 -0.077 0.000 1.070 14 V CA -0.391 61.875 62.300 -0.057 0.000 1.056 14 V CB 1.504 33.311 31.823 -0.027 0.000 1.084 14 V HN 0.721 nan 8.190 nan 0.000 0.471 15 E N 1.368 121.538 120.200 -0.050 0.000 2.460 15 E HA 0.352 4.702 4.350 0.000 0.000 0.277 15 E C -2.331 174.261 176.600 -0.013 0.000 1.010 15 E CA -1.758 54.625 56.400 -0.029 0.000 0.838 15 E CB 1.925 31.603 29.700 -0.037 0.000 1.448 15 E HN 0.398 nan 8.360 nan 0.000 0.462 16 P HA -0.252 nan 4.420 nan 0.000 0.227 16 P C 0.079 177.375 177.300 -0.007 0.000 1.106 16 P CA 1.992 65.093 63.100 0.001 0.000 0.998 16 P CB 0.092 31.795 31.700 0.005 0.000 0.769 17 G N -2.677 106.115 108.800 -0.013 0.000 2.513 17 G HA2 0.489 4.449 3.960 0.000 0.000 0.282 17 G HA3 0.489 4.449 3.960 0.000 0.000 0.282 17 G C -0.554 174.331 174.900 -0.024 0.000 1.397 17 G CA -0.384 44.705 45.100 -0.018 0.000 1.291 17 G HN 0.185 nan 8.290 nan 0.000 0.596 18 L N 0.549 121.753 121.223 -0.032 0.000 1.433 18 L HA 0.609 4.949 4.340 0.000 0.000 0.079 18 L C 0.052 176.892 176.870 -0.050 0.000 1.532 18 L CA 0.384 55.201 54.840 -0.037 0.000 1.090 18 L CB -1.371 40.667 42.059 -0.036 0.000 2.182 18 L HN 0.837 nan 8.230 nan 0.000 0.440 19 K N 0.576 120.940 120.400 -0.059 0.000 2.820 19 K HA -0.119 4.201 4.320 0.000 0.000 0.584 19 K C -0.519 176.024 176.600 -0.096 0.000 2.551 19 K CA 1.564 57.799 56.287 -0.086 0.000 1.977 19 K CB -0.176 32.267 32.500 -0.094 0.000 2.473 19 K HN 0.489 nan 8.250 nan 0.000 0.448 20 L N 1.376 122.521 121.223 -0.129 0.000 2.778 20 L HA 0.629 4.969 4.340 0.000 0.000 0.246 20 L C 0.177 176.939 176.870 -0.180 0.000 1.820 20 L CA -0.298 54.458 54.840 -0.140 0.000 1.986 20 L CB -0.061 41.935 42.059 -0.105 0.000 2.298 20 L HN 0.665 nan 8.230 nan 0.000 0.580 21 R N -0.878 119.498 120.500 -0.206 0.000 2.543 21 R HA 0.521 4.861 4.340 0.000 0.000 0.268 21 R C 0.168 176.384 176.300 -0.141 0.000 1.067 21 R CA 0.174 56.164 56.100 -0.184 0.000 1.142 21 R CB 0.674 30.795 30.300 -0.298 0.000 1.110 21 R HN 0.437 nan 8.270 nan 0.000 0.549 22 V N -3.675 116.209 119.914 -0.051 0.000 3.363 22 V HA 0.389 4.509 4.120 0.000 0.000 0.270 22 V C -0.598 175.517 176.094 0.036 0.000 1.667 22 V CA -0.450 61.791 62.300 -0.098 0.000 1.034 22 V CB 0.082 31.770 31.823 -0.224 0.000 0.857 22 V HN 0.599 nan 8.190 nan 0.000 0.410 23 E N 0.535 120.792 120.200 0.094 0.000 6.131 23 E HA 0.013 4.363 4.350 0.000 0.000 0.543 23 E C -0.837 175.799 176.600 0.060 0.000 0.745 23 E CA -0.314 56.140 56.400 0.090 0.000 2.953 23 E CB -0.037 29.708 29.700 0.074 0.000 0.794 23 E HN 0.251 nan 8.360 nan 0.000 0.265 24 K N 2.168 122.578 120.400 0.017 0.000 2.513 24 K HA -0.008 4.312 4.320 0.000 0.000 0.275 24 K C -0.014 176.556 176.600 -0.049 0.000 1.025 24 K CA 0.700 56.947 56.287 -0.066 0.000 1.125 24 K CB -0.028 32.407 32.500 -0.108 0.000 0.843 24 K HN 0.371 nan 8.250 nan 0.000 0.486 25 L N 2.921 124.107 121.223 -0.062 0.000 2.365 25 L HA 0.177 4.517 4.340 0.000 0.000 0.273 25 L C -0.043 176.800 176.870 -0.046 0.000 1.000 25 L CA -0.873 53.965 54.840 -0.004 0.000 0.819 25 L CB 1.832 43.936 42.059 0.075 0.000 1.284 25 L HN 0.506 nan 8.230 nan 0.000 0.418 26 D N 3.062 123.447 120.400 -0.026 0.000 2.508 26 D HA 0.481 5.121 4.640 0.000 0.000 0.224 26 D C -0.593 175.730 176.300 0.037 0.000 1.171 26 D CA 0.241 54.227 54.000 -0.024 0.000 1.006 26 D CB 0.449 41.237 40.800 -0.021 0.000 1.073 26 D HN 0.560 nan 8.370 nan 0.000 0.513 27 A N 3.001 125.888 122.820 0.111 0.000 2.488 27 A HA 0.377 4.697 4.320 0.000 0.000 0.295 27 A C -0.354 177.331 177.584 0.168 0.000 1.045 27 A CA -0.884 51.226 52.037 0.121 0.000 0.703 27 A CB 1.157 20.217 19.000 0.100 0.000 1.271 27 A HN 0.208 nan 8.150 nan 0.000 0.400 28 E N 3.443 123.694 120.200 0.086 0.000 2.708 28 E HA -0.032 4.318 4.350 0.000 0.000 0.260 28 E C -1.230 175.360 176.600 -0.017 0.000 0.937 28 E CA -0.932 55.499 56.400 0.052 0.000 0.953 28 E CB 0.500 30.213 29.700 0.021 0.000 0.915 28 E HN 0.462 nan 8.360 nan 0.000 0.487 29 P HA -0.208 nan 4.420 nan 0.000 0.218 29 P C 0.916 178.127 177.300 -0.148 0.000 1.147 29 P CA 1.774 64.728 63.100 -0.243 0.000 0.827 29 P CB 0.326 31.924 31.700 -0.170 0.000 0.778 30 G N -1.610 107.144 108.800 -0.076 0.000 2.939 30 G HA2 0.391 4.351 3.960 0.000 0.000 0.216 30 G HA3 0.391 4.351 3.960 0.000 0.000 0.216 30 G C 0.826 175.705 174.900 -0.035 0.000 1.125 30 G CA 0.492 45.560 45.100 -0.052 0.000 0.766 30 G HN 0.497 nan 8.290 nan 0.000 0.541 31 A N 0.016 122.820 122.820 -0.026 0.000 2.325 31 A HA 0.483 4.803 4.320 0.000 0.000 0.283 31 A C 0.538 178.116 177.584 -0.010 0.000 1.211 31 A CA 1.063 53.094 52.037 -0.010 0.000 0.850 31 A CB -0.183 18.820 19.000 0.005 0.000 1.122 31 A HN 0.371 nan 8.150 nan 0.000 0.515 32 T N -1.369 113.183 114.554 -0.002 0.000 2.921 32 T HA 0.514 4.864 4.350 0.000 0.000 0.297 32 T C -0.933 173.770 174.700 0.004 0.000 1.013 32 T CA 0.145 62.243 62.100 -0.002 0.000 0.990 32 T CB 0.626 69.492 68.868 -0.003 0.000 1.023 32 T HN 1.829 nan 8.240 nan 0.000 0.447 33 V N 2.549 122.465 119.914 0.004 0.000 2.769 33 V HA 0.797 4.917 4.120 0.000 0.000 0.312 33 V C -0.565 175.532 176.094 0.005 0.000 1.061 33 V CA -0.883 61.422 62.300 0.008 0.000 0.931 33 V CB 1.905 33.736 31.823 0.013 0.000 1.010 33 V HN 0.968 nan 8.190 nan 0.000 0.433 34 E N 3.155 123.360 120.200 0.008 0.000 2.166 34 E HA 0.459 4.809 4.350 0.000 0.000 0.275 34 E C -1.375 175.232 176.600 0.012 0.000 0.941 34 E CA -0.957 55.448 56.400 0.009 0.000 0.784 34 E CB 1.776 31.483 29.700 0.011 0.000 1.115 34 E HN 0.722 nan 8.360 nan 0.000 0.399 35 L N 8.230 129.461 121.223 0.013 0.000 2.512 35 L HA 0.220 4.560 4.340 0.000 0.000 0.247 35 L C -1.632 175.253 176.870 0.024 0.000 1.204 35 L CA -2.191 52.660 54.840 0.018 0.000 1.153 35 L CB 0.573 42.642 42.059 0.016 0.000 1.415 35 L HN 0.572 nan 8.230 nan 0.000 0.406 36 P HA -0.140 nan 4.420 nan 0.000 0.219 36 P C 0.565 177.882 177.300 0.028 0.000 1.146 36 P CA 0.646 63.760 63.100 0.023 0.000 0.808 36 P CB 0.064 31.776 31.700 0.020 0.000 0.779 37 V N 2.161 122.094 119.914 0.031 0.000 2.539 37 V HA 0.016 4.136 4.120 0.000 0.000 0.300 37 V C 0.676 176.795 176.094 0.043 0.000 1.019 37 V CA 0.757 63.080 62.300 0.038 0.000 1.160 37 V CB -0.907 30.943 31.823 0.045 0.000 0.901 37 V HN 0.110 nan 8.190 nan 0.000 0.481 38 L N 7.021 128.270 121.223 0.043 0.000 2.905 38 L HA 0.415 4.755 4.340 0.000 0.000 0.260 38 L C -1.574 175.325 176.870 0.047 0.000 0.933 38 L CA -0.540 54.329 54.840 0.048 0.000 1.034 38 L CB 1.522 43.607 42.059 0.045 0.000 1.550 38 L HN 0.623 nan 8.230 nan 0.000 0.480 39 L N 4.798 126.055 121.223 0.055 0.000 2.385 39 L HA 0.667 5.007 4.340 0.000 0.000 0.273 39 L C -0.481 176.432 176.870 0.072 0.000 0.990 39 L CA -1.045 53.826 54.840 0.052 0.000 0.821 39 L CB 1.547 43.632 42.059 0.043 0.000 1.279 39 L HN 0.763 nan 8.230 nan 0.000 0.412 40 L N 2.018 123.280 121.223 0.065 0.000 1.152 40 L HA -0.046 4.294 4.340 0.000 0.000 0.395 40 L C -0.118 176.826 176.870 0.122 0.000 1.003 40 L CA 1.229 56.119 54.840 0.083 0.000 1.222 40 L CB -0.835 41.292 42.059 0.114 0.000 0.742 40 L HN 1.172 nan 8.230 nan 0.000 0.402 41 G N 3.018 111.867 108.800 0.082 0.000 2.816 41 G HA2 0.655 4.615 3.960 0.000 0.000 0.288 41 G HA3 0.655 4.615 3.960 0.000 0.000 0.288 41 G C 0.831 175.751 174.900 0.033 0.000 1.334 41 G CA 0.067 45.230 45.100 0.106 0.000 0.978 41 G HN 1.260 nan 8.290 nan 0.000 0.493 42 G N -0.132 108.714 108.800 0.076 0.000 2.838 42 G HA2 -0.125 3.835 3.960 0.000 0.000 0.215 42 G HA3 -0.125 3.835 3.960 0.000 0.000 0.215 42 G C 0.423 175.202 174.900 -0.202 0.000 1.327 42 G CA 0.712 45.796 45.100 -0.027 0.000 0.802 42 G HN 0.493 nan 8.290 nan 0.000 0.658 43 E N 1.822 121.962 120.200 -0.100 0.000 1.814 43 E HA 0.228 4.578 4.350 0.000 0.000 0.264 43 E C -0.213 176.328 176.600 -0.098 0.000 1.179 43 E CA -0.203 56.135 56.400 -0.104 0.000 0.972 43 E CB 0.031 29.698 29.700 -0.054 0.000 1.077 43 E HN 0.400 nan 8.360 nan 0.000 0.417 44 K N 1.245 121.562 120.400 -0.139 0.000 5.128 44 K HA -0.213 4.107 4.320 0.000 0.000 0.371 44 K C 0.379 176.943 176.600 -0.060 0.000 0.786 44 K CA 0.571 56.797 56.287 -0.102 0.000 0.982 44 K CB -0.757 31.697 32.500 -0.078 0.000 1.986 44 K HN 0.414 nan 8.250 nan 0.000 0.340 45 T N -0.095 114.431 114.554 -0.047 0.000 3.138 45 T HA 0.127 4.477 4.350 0.000 0.000 0.245 45 T C 0.339 175.033 174.700 -0.009 0.000 0.982 45 T CA 0.351 62.440 62.100 -0.019 0.000 1.134 45 T CB 0.355 69.221 68.868 -0.003 0.000 1.032 45 T HN 0.398 nan 8.240 nan 0.000 0.442 46 V N 1.360 121.272 119.914 -0.003 0.000 3.780 46 V HA -0.170 3.950 4.120 0.000 0.000 0.538 46 V C -0.114 175.987 176.094 0.013 0.000 0.682 46 V CA 0.134 62.438 62.300 0.007 0.000 2.101 46 V CB -0.959 30.862 31.823 -0.002 0.000 2.498 46 V HN 0.569 nan 8.190 nan 0.000 0.519 47 V N -0.336 119.587 119.914 0.015 0.000 2.293 47 V HA 0.736 4.856 4.120 0.000 0.000 0.275 47 V C 1.360 177.460 176.094 0.011 0.000 1.021 47 V CA 0.319 62.628 62.300 0.015 0.000 0.815 47 V CB 0.427 32.263 31.823 0.020 0.000 1.025 47 V HN 1.608 nan 8.190 nan 0.000 0.448 48 G N 4.744 113.549 108.800 0.008 0.000 2.596 48 G HA2 -0.166 3.794 3.960 0.000 0.000 0.223 48 G HA3 -0.166 3.794 3.960 0.000 0.000 0.223 48 G C 0.649 175.554 174.900 0.007 0.000 1.120 48 G CA 1.756 46.859 45.100 0.006 0.000 0.752 48 G HN 0.781 nan 8.290 nan 0.000 0.596 49 T N -1.037 113.522 114.554 0.009 0.000 2.572 49 T HA 0.438 4.788 4.350 0.000 0.000 0.244 49 T C -2.094 172.613 174.700 0.012 0.000 0.860 49 T CA -0.754 61.352 62.100 0.009 0.000 1.125 49 T CB 0.936 69.809 68.868 0.009 0.000 1.491 49 T HN -0.225 nan 8.240 nan 0.000 0.532 50 P HA 0.261 nan 4.420 nan 0.000 0.229 50 P C -0.484 176.828 177.300 0.020 0.000 1.160 50 P CA 0.506 63.616 63.100 0.016 0.000 0.777 50 P CB 0.289 31.998 31.700 0.015 0.000 0.814 51 V N -0.099 119.827 119.914 0.019 0.000 2.711 51 V HA 0.136 4.256 4.120 0.000 0.000 0.304 51 V C -0.304 175.803 176.094 0.021 0.000 1.097 51 V CA -1.274 61.040 62.300 0.023 0.000 0.906 51 V CB 2.479 34.316 31.823 0.024 0.000 1.015 51 V HN -0.219 nan 8.190 nan 0.000 0.427 52 V N 2.308 122.236 119.914 0.023 0.000 2.450 52 V HA 0.242 4.362 4.120 0.000 0.000 0.281 52 V C 1.123 177.228 176.094 0.019 0.000 1.019 52 V CA 0.603 62.915 62.300 0.020 0.000 1.062 52 V CB 0.786 32.622 31.823 0.022 0.000 0.979 52 V HN 1.028 nan 8.190 nan 0.000 0.477 53 E N 4.597 124.806 120.200 0.015 0.000 2.007 53 E HA -0.109 4.241 4.350 0.000 0.000 0.203 53 E C 1.543 178.151 176.600 0.014 0.000 1.020 53 E CA 1.506 57.914 56.400 0.014 0.000 0.845 53 E CB -0.333 29.373 29.700 0.011 0.000 0.779 53 E HN 1.005 nan 8.360 nan 0.000 0.466 54 G N 0.119 108.927 108.800 0.013 0.000 3.090 54 G HA2 0.377 4.337 3.960 0.000 0.000 0.259 54 G HA3 0.377 4.337 3.960 0.000 0.000 0.259 54 G C -0.703 174.206 174.900 0.015 0.000 0.797 54 G CA 0.524 45.631 45.100 0.013 0.000 2.032 54 G HN 0.382 nan 8.290 nan 0.000 0.614 55 A N -0.200 122.631 122.820 0.018 0.000 2.608 55 A HA 0.894 5.214 4.320 0.000 0.000 0.292 55 A C -0.505 177.093 177.584 0.024 0.000 1.066 55 A CA -0.039 52.012 52.037 0.022 0.000 0.676 55 A CB 1.600 20.616 19.000 0.027 0.000 1.277 55 A HN 1.614 nan 8.150 nan 0.000 0.413 56 S N -0.601 115.114 115.700 0.026 0.000 2.678 56 S HA 0.479 4.949 4.470 0.000 0.000 0.290 56 S C -2.019 172.595 174.600 0.024 0.000 1.047 56 S CA 0.176 58.390 58.200 0.025 0.000 0.851 56 S CB 0.832 64.044 63.200 0.020 0.000 1.058 56 S HN 2.315 nan 8.310 nan 0.000 0.451 57 V N 4.439 124.368 119.914 0.024 0.000 2.417 57 V HA 0.786 4.906 4.120 0.000 0.000 0.291 57 V C -0.593 175.507 176.094 0.011 0.000 1.024 57 V CA -0.264 62.048 62.300 0.019 0.000 0.861 57 V CB 1.279 33.115 31.823 0.022 0.000 0.985 57 V HN 0.876 nan 8.190 nan 0.000 0.436 58 V N 6.734 126.652 119.914 0.008 0.000 2.546 58 V HA 0.852 4.972 4.120 0.000 0.000 0.284 58 V C 0.553 176.644 176.094 -0.004 0.000 1.050 58 V CA 0.356 62.658 62.300 0.003 0.000 0.981 58 V CB 1.115 32.940 31.823 0.003 0.000 0.990 58 V HN 1.208 nan 8.190 nan 0.000 0.474 59 A N 3.725 126.540 122.820 -0.008 0.000 2.515 59 A HA 0.740 5.060 4.320 0.000 0.000 0.298 59 A C -0.756 176.819 177.584 -0.014 0.000 1.059 59 A CA -0.675 51.353 52.037 -0.016 0.000 0.698 59 A CB 1.607 20.592 19.000 -0.025 0.000 1.289 59 A HN 0.821 nan 8.150 nan 0.000 0.404 60 E N 1.421 121.609 120.200 -0.019 0.000 2.151 60 E HA 0.447 4.797 4.350 0.000 0.000 0.275 60 E C -1.012 175.572 176.600 -0.027 0.000 0.936 60 E CA -0.579 55.809 56.400 -0.020 0.000 0.777 60 E CB 1.664 31.352 29.700 -0.020 0.000 1.108 60 E HN 0.699 nan 8.360 nan 0.000 0.401 61 V N 7.261 127.158 119.914 -0.028 0.000 2.415 61 V HA 0.008 4.128 4.120 0.000 0.000 0.267 61 V C 0.612 176.663 176.094 -0.073 0.000 1.042 61 V CA -0.176 62.098 62.300 -0.043 0.000 1.000 61 V CB 0.379 32.182 31.823 -0.034 0.000 1.015 61 V HN 0.809 nan 8.190 nan 0.000 0.478 62 L N 6.619 127.803 121.223 -0.065 0.000 2.492 62 L HA 0.471 4.811 4.340 0.000 0.000 0.223 62 L C 1.099 177.912 176.870 -0.094 0.000 1.132 62 L CA 1.325 56.127 54.840 -0.064 0.000 0.850 62 L CB -1.563 40.473 42.059 -0.038 0.000 0.966 62 L HN 0.998 nan 8.230 nan 0.000 0.454 63 G N -1.606 107.096 108.800 -0.163 0.000 2.347 63 G HA2 0.097 4.057 3.960 0.000 0.000 0.321 63 G HA3 0.097 4.057 3.960 0.000 0.000 0.321 63 G C -1.163 173.606 174.900 -0.219 0.000 1.412 63 G CA -0.899 44.044 45.100 -0.262 0.000 0.990 63 G HN 0.086 nan 8.290 nan 0.000 0.637 64 H N -0.652 118.428 119.070 0.016 0.000 2.595 64 H HA 0.868 5.424 4.556 0.000 0.000 0.346 64 H C 0.646 175.882 175.328 -0.154 0.000 1.181 64 H CA 0.120 56.141 56.048 -0.044 0.000 1.242 64 H CB 1.659 31.374 29.762 -0.079 0.000 1.652 64 H HN 1.391 nan 8.280 nan 0.000 0.548 65 G N -0.010 108.556 108.800 -0.390 0.000 2.559 65 G HA2 0.461 4.421 3.960 0.000 0.000 0.291 65 G HA3 0.461 4.421 3.960 0.000 0.000 0.291 65 G C -1.366 172.918 174.900 -1.027 0.000 1.424 65 G CA -0.953 43.726 45.100 -0.701 0.000 0.786 65 G HN 0.371 nan 8.290 nan 0.000 0.485 66 R N -0.464 119.697 120.500 -0.565 0.000 2.387 66 R HA 0.593 4.933 4.340 0.000 0.000 0.314 66 R C 0.793 177.043 176.300 -0.083 0.000 0.958 66 R CA 0.035 55.939 56.100 -0.327 0.000 0.846 66 R CB 1.744 31.941 30.300 -0.172 0.000 1.147 66 R HN 0.808 nan 8.270 nan 0.000 0.447 67 G N 1.920 110.758 108.800 0.063 0.000 2.667 67 G HA2 0.044 4.004 3.960 0.000 0.000 0.250 67 G HA3 0.044 4.004 3.960 0.000 0.000 0.250 67 G C -0.430 174.535 174.900 0.109 0.000 1.212 67 G CA -0.331 44.909 45.100 0.234 0.000 0.874 67 G HN 0.355 nan 8.290 nan 0.000 0.561 68 K N -0.286 120.179 120.400 0.109 0.000 2.440 68 K HA 0.065 4.385 4.320 0.000 0.000 0.270 68 K C 0.600 177.235 176.600 0.057 0.000 0.980 68 K CA 0.031 56.358 56.287 0.068 0.000 0.953 68 K CB 0.473 33.009 32.500 0.060 0.000 0.925 68 K HN 0.461 nan 8.250 nan 0.000 0.497 69 K N 3.042 123.467 120.400 0.041 0.000 2.298 69 K HA 0.244 4.564 4.320 0.000 0.000 0.280 69 K C -0.597 176.039 176.600 0.060 0.000 1.032 69 K CA -0.047 56.265 56.287 0.043 0.000 0.958 69 K CB 0.347 32.862 32.500 0.026 0.000 0.978 69 K HN 0.521 nan 8.250 nan 0.000 0.472 70 I N 5.606 126.230 120.570 0.090 0.000 2.433 70 I HA 0.197 4.367 4.170 0.000 0.000 0.292 70 I C -0.544 175.621 176.117 0.080 0.000 1.001 70 I CA -0.951 60.400 61.300 0.085 0.000 1.119 70 I CB 1.614 39.678 38.000 0.106 0.000 1.289 70 I HN 0.511 nan 8.210 nan 0.000 0.438 71 L N 7.115 128.369 121.223 0.051 0.000 2.282 71 L HA 0.278 4.618 4.340 0.000 0.000 0.287 71 L C -0.370 176.522 176.870 0.037 0.000 1.075 71 L CA -0.596 54.269 54.840 0.042 0.000 0.839 71 L CB 0.883 42.958 42.059 0.027 0.000 1.219 71 L HN 0.325 nan 8.230 nan 0.000 0.434 72 V N 2.860 122.800 119.914 0.042 0.000 2.381 72 V HA 0.075 4.195 4.120 0.000 0.000 0.257 72 V C 0.602 176.715 176.094 0.030 0.000 1.057 72 V CA 0.108 62.425 62.300 0.028 0.000 1.013 72 V CB 0.825 32.658 31.823 0.017 0.000 1.069 72 V HN 0.764 nan 8.190 nan 0.000 0.484 73 S N 6.031 121.751 115.700 0.034 0.000 2.472 73 S HA 0.680 5.150 4.470 0.000 0.000 0.303 73 S C -0.657 173.987 174.600 0.074 0.000 1.099 73 S CA -0.834 57.392 58.200 0.043 0.000 1.077 73 S CB 1.190 64.412 63.200 0.036 0.000 1.031 73 S HN 0.713 nan 8.310 nan 0.000 0.487 74 K N 2.611 123.065 120.400 0.089 0.000 2.397 74 K HA 0.580 4.900 4.320 0.000 0.000 0.253 74 K C -1.642 175.090 176.600 0.219 0.000 0.932 74 K CA -0.582 55.801 56.287 0.160 0.000 0.795 74 K CB 1.863 34.474 32.500 0.185 0.000 1.159 74 K HN 0.603 nan 8.250 nan 0.000 0.424 75 F N 2.006 122.027 119.950 0.119 0.000 2.588 75 F HA 0.423 4.950 4.527 0.000 0.000 0.314 75 F C -1.649 174.258 175.800 0.178 0.000 1.134 75 F CA -0.609 57.465 58.000 0.123 0.000 0.961 75 F CB 1.550 40.581 39.000 0.052 0.000 1.239 75 F HN 0.254 nan 8.300 nan 0.000 0.448 76 K N 5.001 125.007 120.400 -0.657 0.000 2.376 76 K HA 0.757 5.077 4.320 0.000 0.000 0.257 76 K C -0.513 175.542 176.600 -0.908 0.000 0.939 76 K CA -0.984 54.987 56.287 -0.527 0.000 0.809 76 K CB 1.979 34.356 32.500 -0.205 0.000 1.121 76 K HN 0.781 nan 8.250 nan 0.000 0.425 77 A N 2.519 125.055 122.820 -0.473 0.000 2.448 77 A HA 0.079 4.399 4.320 0.000 0.000 0.239 77 A C -0.180 177.329 177.584 -0.125 0.000 1.080 77 A CA 0.003 51.938 52.037 -0.171 0.000 0.779 77 A CB -0.139 18.923 19.000 0.104 0.000 1.026 77 A HN 0.883 nan 8.150 nan 0.000 0.499 78 K N -0.868 119.513 120.400 -0.033 0.000 3.415 78 K HA -0.140 4.180 4.320 0.000 0.000 0.271 78 K C -0.062 176.510 176.600 -0.047 0.000 0.876 78 K CA 0.769 57.044 56.287 -0.019 0.000 0.670 78 K CB -1.410 31.089 32.500 -0.001 0.000 1.510 78 K HN 0.829 nan 8.250 nan 0.000 0.455 79 V N 0.106 119.977 119.914 -0.070 0.000 4.500 79 V HA -0.070 4.050 4.120 0.000 0.000 0.499 79 V C -0.595 175.484 176.094 -0.026 0.000 1.864 79 V CA -0.058 62.210 62.300 -0.054 0.000 2.141 79 V CB 0.305 32.079 31.823 -0.082 0.000 1.043 79 V HN 0.533 nan 8.190 nan 0.000 0.481 80 Q N 0.428 120.204 119.800 -0.039 0.000 2.443 80 Q HA -0.240 4.100 4.340 0.000 0.000 0.337 80 Q C -0.690 175.321 176.000 0.019 0.000 1.401 80 Q CA 1.343 57.139 55.803 -0.012 0.000 0.943 80 Q CB -1.626 27.118 28.738 0.010 0.000 1.177 80 Q HN 0.857 nan 8.270 nan 0.000 0.394 81 Y N -0.027 120.158 120.300 -0.192 0.000 2.332 81 Y HA 0.583 5.133 4.550 0.000 0.000 0.326 81 Y C -0.294 175.515 175.900 -0.151 0.000 0.978 81 Y CA -0.834 57.174 58.100 -0.153 0.000 1.205 81 Y CB 0.974 39.338 38.460 -0.160 0.000 1.131 81 Y HN 0.092 nan 8.280 nan 0.000 0.462 82 R N 4.136 124.339 120.500 -0.496 0.000 2.771 82 R HA 0.731 5.071 4.340 0.000 0.000 0.274 82 R C -1.470 174.563 176.300 -0.446 0.000 0.987 82 R CA -1.119 54.806 56.100 -0.293 0.000 0.908 82 R CB 1.665 31.952 30.300 -0.022 0.000 1.213 82 R HN 0.510 nan 8.270 nan 0.000 0.468 83 R N 1.072 121.418 120.500 -0.257 0.000 2.522 83 R HA 0.310 4.650 4.340 0.000 0.000 0.273 83 R C -1.348 174.914 176.300 -0.064 0.000 1.133 83 R CA -0.752 55.234 56.100 -0.190 0.000 0.969 83 R CB 2.078 32.243 30.300 -0.224 0.000 1.235 83 R HN 0.552 nan 8.270 nan 0.000 0.433 84 K N 2.203 122.579 120.400 -0.041 0.000 2.274 84 K HA 0.438 4.758 4.320 0.000 0.000 0.262 84 K C -0.934 175.668 176.600 0.003 0.000 0.961 84 K CA -0.651 55.631 56.287 -0.009 0.000 0.833 84 K CB 1.255 33.751 32.500 -0.007 0.000 1.102 84 K HN 0.253 nan 8.250 nan 0.000 0.436 85 K N 1.612 122.024 120.400 0.020 0.000 2.443 85 K HA 0.445 4.765 4.320 0.000 0.000 0.252 85 K C -1.091 175.542 176.600 0.054 0.000 0.933 85 K CA -0.516 55.792 56.287 0.036 0.000 0.792 85 K CB 1.989 34.515 32.500 0.044 0.000 1.185 85 K HN 0.646 nan 8.250 nan 0.000 0.425 86 G N 2.612 111.446 108.800 0.056 0.000 2.335 86 G HA2 0.365 4.325 3.960 0.000 0.000 0.314 86 G HA3 0.365 4.325 3.960 0.000 0.000 0.314 86 G C -1.339 173.621 174.900 0.099 0.000 1.129 86 G CA -0.166 44.972 45.100 0.062 0.000 0.912 86 G HN 0.662 nan 8.290 nan 0.000 0.443 87 H N 1.551 120.627 119.070 0.011 0.000 2.524 87 H HA 0.684 5.240 4.556 0.000 0.000 0.353 87 H C -0.197 175.140 175.328 0.015 0.000 1.136 87 H CA -0.817 55.238 56.048 0.012 0.000 1.193 87 H CB 1.319 31.091 29.762 0.017 0.000 1.558 87 H HN 0.415 nan 8.280 nan 0.000 0.515 88 R N 3.860 124.075 120.500 -0.475 0.000 2.575 88 R HA 0.142 4.482 4.340 0.000 0.000 0.292 88 R C -1.025 175.052 176.300 -0.372 0.000 1.246 88 R CA -0.975 54.967 56.100 -0.263 0.000 0.973 88 R CB 1.599 31.808 30.300 -0.152 0.000 1.187 88 R HN 0.531 nan 8.270 nan 0.000 0.478 89 Q N 4.400 124.100 119.800 -0.165 0.000 2.281 89 Q HA 0.159 4.499 4.340 0.000 0.000 0.267 89 Q C -2.070 173.917 176.000 -0.022 0.000 1.053 89 Q CA -1.586 54.197 55.803 -0.034 0.000 0.905 89 Q CB 1.000 29.838 28.738 0.168 0.000 1.195 89 Q HN 0.338 nan 8.270 nan 0.000 0.398 90 P HA 0.108 nan 4.420 nan 0.000 0.275 90 P C -1.082 176.180 177.300 -0.064 0.000 1.228 90 P CA 0.045 63.038 63.100 -0.178 0.000 0.786 90 P CB 0.534 32.136 31.700 -0.164 0.000 0.927 91 Y N -1.345 118.962 120.300 0.013 0.000 2.889 91 Y HA 0.832 5.382 4.550 0.000 0.000 0.317 91 Y C -0.847 175.095 175.900 0.069 0.000 1.414 91 Y CA -1.234 56.882 58.100 0.027 0.000 1.091 91 Y CB 0.317 38.790 38.460 0.022 0.000 1.358 91 Y HN 0.512 nan 8.280 nan 0.000 0.487 92 T N -1.351 113.515 114.554 0.520 0.000 2.993 92 T HA 0.433 4.783 4.350 0.000 0.000 0.312 92 T C -1.451 173.395 174.700 0.243 0.000 1.115 92 T CA -0.927 61.416 62.100 0.406 0.000 1.027 92 T CB 2.092 71.158 68.868 0.329 0.000 1.116 92 T HN 0.663 nan 8.240 nan 0.000 0.464 93 E N 2.584 122.882 120.200 0.163 0.000 2.200 93 E HA 0.456 4.806 4.350 0.000 0.000 0.283 93 E C -0.451 176.141 176.600 -0.012 0.000 1.015 93 E CA -0.478 55.935 56.400 0.022 0.000 0.819 93 E CB 1.688 31.395 29.700 0.012 0.000 1.081 93 E HN 0.558 nan 8.360 nan 0.000 0.397 94 L N 2.676 123.872 121.223 -0.045 0.000 2.322 94 L HA 0.508 4.848 4.340 0.000 0.000 0.269 94 L C -0.305 176.534 176.870 -0.052 0.000 1.012 94 L CA -0.975 53.836 54.840 -0.047 0.000 0.815 94 L CB 1.604 43.626 42.059 -0.061 0.000 1.295 94 L HN 0.267 nan 8.230 nan 0.000 0.438 95 L N 3.613 124.812 121.223 -0.041 0.000 2.427 95 L HA 0.390 4.730 4.340 0.000 0.000 0.264 95 L C -0.512 176.339 176.870 -0.031 0.000 0.989 95 L CA -0.622 54.196 54.840 -0.037 0.000 0.865 95 L CB 1.428 43.469 42.059 -0.030 0.000 1.209 95 L HN 0.435 nan 8.230 nan 0.000 0.430 96 I N 4.973 125.522 120.570 -0.034 0.000 2.752 96 I HA -0.034 4.136 4.170 0.000 0.000 0.289 96 I C 1.273 177.380 176.117 -0.016 0.000 1.197 96 I CA 0.416 61.701 61.300 -0.025 0.000 1.432 96 I CB 0.623 38.606 38.000 -0.027 0.000 1.359 96 I HN 0.619 nan 8.210 nan 0.000 0.571 97 K N 5.188 125.582 120.400 -0.010 0.000 2.218 97 K HA 0.138 4.458 4.320 0.000 0.000 0.214 97 K C 0.319 176.919 176.600 -0.000 0.000 1.033 97 K CA 0.776 57.060 56.287 -0.006 0.000 0.949 97 K CB 0.251 32.748 32.500 -0.005 0.000 0.993 97 K HN 0.798 nan 8.250 nan 0.000 0.464 98 E N 0.874 121.076 120.200 0.004 0.000 2.390 98 E HA 0.285 4.635 4.350 0.000 0.000 0.277 98 E C -0.408 176.201 176.600 0.015 0.000 0.939 98 E CA -0.658 55.748 56.400 0.010 0.000 0.769 98 E CB 1.528 31.233 29.700 0.010 0.000 1.251 98 E HN -0.028 nan 8.360 nan 0.000 0.450 99 I N 0.510 121.093 120.570 0.023 0.000 2.517 99 I HA 0.272 4.442 4.170 0.000 0.000 0.289 99 I C 0.051 176.186 176.117 0.031 0.000 1.149 99 I CA -0.776 60.543 61.300 0.031 0.000 1.189 99 I CB -0.833 37.195 38.000 0.047 0.000 1.641 99 I HN 0.567 nan 8.210 nan 0.000 0.560 100 R N 1.891 122.405 120.500 0.024 0.000 2.343 100 R HA 0.637 4.977 4.340 0.000 0.000 0.326 100 R C -0.081 176.233 176.300 0.023 0.000 1.055 100 R CA -0.109 56.004 56.100 0.021 0.000 0.961 100 R CB 0.413 30.723 30.300 0.016 0.000 0.978 100 R HN 0.533 nan 8.270 nan 0.000 0.443 101 G N 0.000 108.814 108.800 0.024 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.114 45.100 0.023 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925