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 1voz_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.573 177.584 -0.018 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 3 R N 0.540 121.029 120.500 -0.018 0.000 3.246 3 R HA 0.234 4.574 4.340 0.000 0.000 0.144 3 R C 1.624 177.913 176.300 -0.018 0.000 0.772 3 R CA 0.530 56.618 56.100 -0.021 0.000 1.364 3 R CB -0.260 30.027 30.300 -0.023 0.000 1.665 3 R HN 0.511 nan 8.270 nan 0.000 0.520 4 R N 0.818 121.308 120.500 -0.015 0.000 2.117 4 R HA -0.006 4.334 4.340 0.000 0.000 0.243 4 R C 0.179 176.471 176.300 -0.012 0.000 1.143 4 R CA 1.458 57.550 56.100 -0.013 0.000 0.968 4 R CB -0.083 30.210 30.300 -0.011 0.000 0.863 4 R HN 0.032 nan 8.270 nan 0.000 0.444 5 R N -0.940 119.553 120.500 -0.011 0.000 2.771 5 R HA 0.296 4.636 4.340 0.000 0.000 0.274 5 R C 0.114 176.408 176.300 -0.010 0.000 0.987 5 R CA -0.713 55.382 56.100 -0.009 0.000 0.908 5 R CB 1.661 31.956 30.300 -0.007 0.000 1.213 5 R HN -0.050 nan 8.270 nan 0.000 0.468 6 R N 1.220 121.715 120.500 -0.008 0.000 2.334 6 R HA 0.209 4.549 4.340 0.000 0.000 0.212 6 R C 0.191 176.489 176.300 -0.005 0.000 0.897 6 R CA 0.973 57.069 56.100 -0.008 0.000 1.056 6 R CB 0.325 30.620 30.300 -0.008 0.000 1.046 6 R HN 0.831 nan 8.270 nan 0.000 0.513 7 A N 0.965 123.782 122.820 -0.004 0.000 6.226 7 A HA -0.262 4.058 4.320 0.000 0.000 0.254 7 A C -0.809 176.775 177.584 -0.000 0.000 2.160 7 A CA 0.967 53.002 52.037 -0.002 0.000 0.705 7 A CB -0.761 18.238 19.000 -0.002 0.000 1.036 7 A HN 0.481 nan 8.150 nan 0.000 0.366 8 E N -1.335 118.866 120.200 0.001 0.000 2.302 8 E HA 0.477 4.827 4.350 0.000 0.000 0.263 8 E C -0.880 175.722 176.600 0.004 0.000 0.897 8 E CA -0.733 55.669 56.400 0.003 0.000 0.809 8 E CB 1.825 31.527 29.700 0.003 0.000 1.270 8 E HN 0.742 nan 8.360 nan 0.000 0.410 9 V N 3.022 122.939 119.914 0.005 0.000 2.814 9 V HA -0.057 4.063 4.120 0.000 0.000 0.307 9 V C 0.556 176.655 176.094 0.007 0.000 1.089 9 V CA 0.499 62.803 62.300 0.006 0.000 1.212 9 V CB -0.019 31.809 31.823 0.008 0.000 0.912 9 V HN 0.572 nan 8.190 nan 0.000 0.497 10 R N 3.375 123.880 120.500 0.007 0.000 2.221 10 R HA 0.372 4.712 4.340 0.000 0.000 0.327 10 R C -0.497 175.809 176.300 0.009 0.000 1.033 10 R CA -0.722 55.382 56.100 0.007 0.000 0.887 10 R CB 0.615 30.918 30.300 0.006 0.000 1.057 10 R HN 0.606 nan 8.270 nan 0.000 0.455 11 Q N 2.540 122.346 119.800 0.010 0.000 2.244 11 Q HA 0.030 4.370 4.340 0.000 0.000 0.278 11 Q C -0.442 175.565 176.000 0.010 0.000 1.093 11 Q CA 0.151 55.961 55.803 0.011 0.000 0.916 11 Q CB 0.229 28.974 28.738 0.012 0.000 1.159 11 Q HN 0.282 nan 8.270 nan 0.000 0.384 12 L N 2.748 123.977 121.223 0.011 0.000 2.506 12 L HA -0.082 4.258 4.340 0.000 0.000 0.281 12 L C 0.621 177.496 176.870 0.008 0.000 1.228 12 L CA 0.682 55.528 54.840 0.009 0.000 0.850 12 L CB 0.251 42.317 42.059 0.011 0.000 1.110 12 L HN 0.501 nan 8.230 nan 0.000 0.496 13 Q N 5.034 124.837 119.800 0.004 0.000 2.276 13 Q HA 0.121 4.461 4.340 0.000 0.000 0.267 13 Q C -1.867 174.135 176.000 0.003 0.000 1.135 13 Q CA -1.399 54.407 55.803 0.004 0.000 0.910 13 Q CB 0.005 28.743 28.738 0.001 0.000 1.271 13 Q HN 0.388 nan 8.270 nan 0.000 0.417 14 P HA -0.138 nan 4.420 nan 0.000 0.272 14 P C 0.084 177.389 177.300 0.009 0.000 1.239 14 P CA -0.175 62.933 63.100 0.012 0.000 0.807 14 P CB 0.716 32.428 31.700 0.021 0.000 0.951 15 D N -0.929 119.480 120.400 0.014 0.000 2.354 15 D HA 0.027 4.667 4.640 0.000 0.000 0.238 15 D C 0.903 177.225 176.300 0.037 0.000 1.250 15 D CA -0.020 53.992 54.000 0.019 0.000 0.911 15 D CB 0.356 41.180 40.800 0.039 0.000 1.163 15 D HN 0.043 nan 8.370 nan 0.000 0.456 16 L N 1.618 122.869 121.223 0.047 0.000 2.641 16 L HA 0.064 4.404 4.340 0.000 0.000 0.207 16 L C 2.216 179.111 176.870 0.043 0.000 1.049 16 L CA 0.238 55.102 54.840 0.040 0.000 0.866 16 L CB -1.253 40.825 42.059 0.032 0.000 1.264 16 L HN 0.305 nan 8.230 nan 0.000 0.483 17 V N -0.831 119.129 119.914 0.076 0.000 2.626 17 V HA -0.224 3.896 4.120 0.000 0.000 0.252 17 V C 1.764 177.758 176.094 -0.167 0.000 1.067 17 V CA 1.724 64.025 62.300 0.001 0.000 1.081 17 V CB -0.586 31.293 31.823 0.092 0.000 0.686 17 V HN 0.356 nan 8.190 nan 0.000 0.468 18 Y N -0.698 119.584 120.300 -0.030 0.000 2.441 18 Y HA 0.531 5.081 4.550 0.000 0.000 0.266 18 Y C 1.546 177.443 175.900 -0.005 0.000 1.093 18 Y CA -0.024 58.065 58.100 -0.018 0.000 1.246 18 Y CB 0.252 38.699 38.460 -0.022 0.000 1.262 18 Y HN 0.203 nan 8.280 nan 0.000 0.518 19 G N 2.224 111.111 108.800 0.145 0.000 2.587 19 G HA2 -0.098 3.862 3.960 0.000 0.000 0.245 19 G HA3 -0.098 3.862 3.960 0.000 0.000 0.245 19 G C -0.913 174.039 174.900 0.087 0.000 0.959 19 G CA 0.410 45.560 45.100 0.084 0.000 1.268 19 G HN 0.331 nan 8.290 nan 0.000 0.448 20 D N 0.884 121.324 120.400 0.066 0.000 2.530 20 D HA 0.175 4.815 4.640 0.000 0.000 0.193 20 D C 1.309 177.626 176.300 0.030 0.000 1.243 20 D CA 0.111 54.145 54.000 0.056 0.000 0.803 20 D CB 1.131 41.974 40.800 0.073 0.000 1.955 20 D HN 0.786 nan 8.370 nan 0.000 0.529 21 V N 2.236 122.167 119.914 0.028 0.000 2.295 21 V HA -0.171 3.949 4.120 0.000 0.000 0.246 21 V C 2.451 178.553 176.094 0.015 0.000 1.049 21 V CA 1.091 63.402 62.300 0.018 0.000 1.024 21 V CB -0.868 30.968 31.823 0.021 0.000 0.648 21 V HN 0.532 nan 8.190 nan 0.000 0.447 22 L N 0.263 121.495 121.223 0.015 0.000 2.263 22 L HA -0.126 4.214 4.340 0.000 0.000 0.216 22 L C 2.435 179.313 176.870 0.013 0.000 1.111 22 L CA 1.583 56.425 54.840 0.004 0.000 0.773 22 L CB -1.123 40.921 42.059 -0.026 0.000 0.906 22 L HN 0.244 nan 8.230 nan 0.000 0.439 23 V N -0.842 119.072 119.914 -0.001 0.000 2.256 23 V HA -0.218 3.902 4.120 0.000 0.000 0.240 23 V C 2.455 178.521 176.094 -0.047 0.000 1.036 23 V CA 2.089 64.371 62.300 -0.030 0.000 1.008 23 V CB -1.129 30.642 31.823 -0.087 0.000 0.648 23 V HN 0.640 nan 8.190 nan 0.000 0.453 24 T N -1.011 113.503 114.554 -0.067 0.000 3.139 24 T HA 0.019 4.369 4.350 0.000 0.000 0.267 24 T C 1.616 176.308 174.700 -0.013 0.000 1.164 24 T CA 0.984 63.036 62.100 -0.080 0.000 1.075 24 T CB -0.391 68.441 68.868 -0.060 0.000 0.904 24 T HN 0.453 nan 8.240 nan 0.000 0.540 25 A N 2.340 125.180 122.820 0.034 0.000 1.844 25 A HA 0.003 4.323 4.320 0.000 0.000 0.214 25 A C 1.856 179.534 177.584 0.156 0.000 1.217 25 A CA 1.522 53.607 52.037 0.081 0.000 0.644 25 A CB -1.461 17.589 19.000 0.083 0.000 0.850 25 A HN 0.446 nan 8.150 nan 0.000 0.456 26 F N 0.884 120.851 119.950 0.028 0.000 2.202 26 F HA -0.157 4.370 4.527 0.000 0.000 0.301 26 F C 2.025 177.871 175.800 0.075 0.000 1.082 26 F CA 1.091 59.125 58.000 0.057 0.000 1.313 26 F CB -0.556 38.493 39.000 0.083 0.000 1.024 26 F HN 0.228 nan 8.300 nan 0.000 0.495 27 I N 0.067 120.646 120.570 0.015 0.000 2.194 27 I HA -0.409 3.761 4.170 0.000 0.000 0.246 27 I C 2.278 178.323 176.117 -0.120 0.000 1.093 27 I CA 1.518 62.754 61.300 -0.105 0.000 1.355 27 I CB -0.726 37.159 38.000 -0.192 0.000 1.046 27 I HN 0.133 nan 8.210 nan 0.000 0.413 28 N N 0.871 119.536 118.700 -0.059 0.000 2.137 28 N HA -0.182 4.558 4.740 0.000 0.000 0.190 28 N C 1.758 177.236 175.510 -0.055 0.000 1.017 28 N CA 1.325 54.351 53.050 -0.039 0.000 0.859 28 N CB -0.051 38.436 38.487 -0.000 0.000 1.002 28 N HN 0.291 nan 8.380 nan 0.000 0.428 29 K N 0.311 120.663 120.400 -0.079 0.000 2.211 29 K HA 0.173 4.493 4.320 0.000 0.000 0.201 29 K C 2.026 178.491 176.600 -0.226 0.000 1.052 29 K CA 0.059 56.293 56.287 -0.088 0.000 0.973 29 K CB 0.020 32.549 32.500 0.049 0.000 0.766 29 K HN 0.250 nan 8.250 nan 0.000 0.466 30 I N 1.404 121.702 120.570 -0.452 0.000 2.423 30 I HA -0.183 3.987 4.170 0.000 0.000 0.254 30 I C 1.670 177.688 176.117 -0.164 0.000 1.151 30 I CA 0.548 61.594 61.300 -0.424 0.000 1.421 30 I CB -0.235 37.529 38.000 -0.393 0.000 1.079 30 I HN 0.128 nan 8.210 nan 0.000 0.431 31 M N 4.330 123.861 119.600 -0.114 0.000 2.922 31 M HA 0.027 4.507 4.480 0.000 0.000 0.294 31 M C 0.643 176.918 176.300 -0.042 0.000 1.556 31 M CA 0.078 55.345 55.300 -0.055 0.000 1.568 31 M CB -0.219 32.355 32.600 -0.043 0.000 1.462 31 M HN 0.159 nan 8.290 nan 0.000 0.489 32 R N 3.320 123.799 120.500 -0.034 0.000 2.537 32 R HA 0.071 4.411 4.340 0.000 0.000 0.280 32 R C -0.131 176.161 176.300 -0.014 0.000 1.058 32 R CA -0.015 56.071 56.100 -0.022 0.000 1.057 32 R CB 0.422 30.712 30.300 -0.016 0.000 0.973 32 R HN 0.757 nan 8.270 nan 0.000 0.438 33 D N 1.315 121.708 120.400 -0.011 0.000 4.137 33 D HA -0.213 4.427 4.640 0.000 0.000 0.214 33 D C 0.479 176.774 176.300 -0.009 0.000 1.236 33 D CA 2.811 56.806 54.000 -0.008 0.000 2.360 33 D CB -1.318 39.479 40.800 -0.005 0.000 1.205 33 D HN 0.981 nan 8.370 nan 0.000 0.406 34 G N 1.330 110.124 108.800 -0.010 0.000 2.525 34 G HA2 0.199 4.159 3.960 0.000 0.000 0.234 34 G HA3 0.199 4.159 3.960 0.000 0.000 0.234 34 G C -0.748 174.147 174.900 -0.008 0.000 3.352 34 G CA 0.305 45.400 45.100 -0.010 0.000 0.863 34 G HN 0.413 nan 8.290 nan 0.000 0.529 35 K N 1.462 121.857 120.400 -0.008 0.000 2.690 35 K HA 0.424 4.744 4.320 0.000 0.000 0.243 35 K C 0.890 177.488 176.600 -0.004 0.000 0.982 35 K CA -0.905 55.380 56.287 -0.004 0.000 0.955 35 K CB 0.874 33.373 32.500 -0.001 0.000 1.185 35 K HN 0.117 nan 8.250 nan 0.000 0.467 36 K N 2.841 123.237 120.400 -0.007 0.000 2.519 36 K HA -0.140 4.180 4.320 0.000 0.000 0.196 36 K C 0.969 177.569 176.600 -0.001 0.000 1.041 36 K CA 1.275 57.556 56.287 -0.009 0.000 0.954 36 K CB 0.094 32.587 32.500 -0.011 0.000 0.774 36 K HN 0.665 nan 8.250 nan 0.000 0.480 37 N N -0.278 118.425 118.700 0.005 0.000 2.349 37 N HA -0.103 4.637 4.740 0.000 0.000 0.180 37 N C 1.855 177.380 175.510 0.026 0.000 1.024 37 N CA 0.177 53.233 53.050 0.010 0.000 0.869 37 N CB 0.066 38.552 38.487 -0.001 0.000 1.022 37 N HN 0.036 nan 8.380 nan 0.000 0.433 38 L N 2.084 123.322 121.223 0.025 0.000 1.951 38 L HA -0.186 4.154 4.340 0.000 0.000 0.222 38 L C 2.290 179.213 176.870 0.088 0.000 1.078 38 L CA 2.415 57.280 54.840 0.042 0.000 0.778 38 L CB -1.082 40.994 42.059 0.028 0.000 0.893 38 L HN 0.207 nan 8.230 nan 0.000 0.436 39 A N -0.628 122.242 122.820 0.083 0.000 1.978 39 A HA -0.080 4.240 4.320 0.000 0.000 0.220 39 A C 2.185 179.866 177.584 0.161 0.000 1.170 39 A CA 1.708 53.835 52.037 0.150 0.000 0.636 39 A CB -1.286 17.748 19.000 0.057 0.000 0.810 39 A HN 0.695 nan 8.150 nan 0.000 0.448 40 A N -1.373 121.496 122.820 0.082 0.000 2.265 40 A HA 0.204 4.524 4.320 0.000 0.000 0.213 40 A C 1.812 179.556 177.584 0.267 0.000 1.255 40 A CA 0.665 52.767 52.037 0.109 0.000 0.862 40 A CB -0.298 18.739 19.000 0.062 0.000 0.852 40 A HN 0.566 nan 8.150 nan 0.000 0.484 41 R N -1.437 119.228 120.500 0.274 0.000 2.561 41 R HA 0.268 4.608 4.340 0.000 0.000 0.213 41 R C 0.842 177.355 176.300 0.356 0.000 0.885 41 R CA 0.206 56.442 56.100 0.226 0.000 1.002 41 R CB 0.045 30.372 30.300 0.045 0.000 1.432 41 R HN 0.503 nan 8.270 nan 0.000 0.651 42 I N 1.010 121.790 120.570 0.349 0.000 3.528 42 I HA -0.056 4.114 4.170 0.000 0.000 0.298 42 I C 0.584 176.811 176.117 0.183 0.000 1.281 42 I CA 1.023 62.462 61.300 0.232 0.000 1.269 42 I CB -0.104 37.974 38.000 0.130 0.000 1.013 42 I HN 0.037 nan 8.210 nan 0.000 0.512 43 F N -1.043 119.014 119.950 0.179 0.000 2.727 43 F HA 0.160 4.687 4.527 0.000 0.000 0.302 43 F C 1.221 177.049 175.800 0.046 0.000 1.107 43 F CA -0.383 57.656 58.000 0.065 0.000 1.277 43 F CB -0.187 38.792 39.000 -0.035 0.000 1.079 43 F HN -0.034 nan 8.300 nan 0.000 0.594 44 Y N 1.429 121.857 120.300 0.214 0.000 2.497 44 Y HA 0.002 4.552 4.550 0.000 0.000 0.345 44 Y C 1.345 177.299 175.900 0.090 0.000 1.204 44 Y CA 0.112 58.304 58.100 0.153 0.000 1.265 44 Y CB -0.918 37.617 38.460 0.125 0.000 1.121 44 Y HN 0.254 nan 8.280 nan 0.000 0.493 45 D N -3.765 116.727 120.400 0.152 0.000 1.927 45 D HA 0.047 4.687 4.640 0.000 0.000 0.390 45 D C 1.823 178.131 176.300 0.014 0.000 1.045 45 D CA 0.675 54.722 54.000 0.078 0.000 0.947 45 D CB -0.683 40.155 40.800 0.064 0.000 1.818 45 D HN 0.091 nan 8.370 nan 0.000 0.543 46 A N 1.560 124.356 122.820 -0.040 0.000 1.892 46 A HA -0.180 4.140 4.320 0.000 0.000 0.218 46 A C 2.635 180.179 177.584 -0.067 0.000 1.188 46 A CA 2.754 54.724 52.037 -0.112 0.000 0.631 46 A CB -1.360 17.457 19.000 -0.306 0.000 0.822 46 A HN 0.666 nan 8.150 nan 0.000 0.447 47 C N -0.905 118.372 119.300 -0.038 0.000 2.446 47 C HA 0.059 4.519 4.460 0.000 0.000 0.277 47 C C 2.373 177.373 174.990 0.017 0.000 1.275 47 C CA 1.007 60.020 59.018 -0.008 0.000 1.727 47 C CB -1.340 26.402 27.740 0.004 0.000 2.010 47 C HN 0.559 nan 8.230 nan 0.000 0.486 48 K N 1.176 121.595 120.400 0.031 0.000 2.280 48 K HA 0.031 4.351 4.320 0.000 0.000 0.202 48 K C 1.831 178.443 176.600 0.020 0.000 1.047 48 K CA 1.242 57.551 56.287 0.037 0.000 0.942 48 K CB -0.291 32.239 32.500 0.051 0.000 0.739 48 K HN 0.615 nan 8.250 nan 0.000 0.457 49 I N 1.031 121.605 120.570 0.006 0.000 2.142 49 I HA -0.319 3.851 4.170 0.000 0.000 0.240 49 I C 2.182 178.302 176.117 0.004 0.000 1.078 49 I CA 1.450 62.749 61.300 -0.002 0.000 1.343 49 I CB -0.312 37.679 38.000 -0.015 0.000 1.046 49 I HN 0.099 nan 8.210 nan 0.000 0.405 50 I N 0.010 120.583 120.570 0.005 0.000 2.127 50 I HA -0.327 3.843 4.170 0.000 0.000 0.241 50 I C 2.656 178.784 176.117 0.017 0.000 1.075 50 I CA 1.369 62.675 61.300 0.011 0.000 1.334 50 I CB -0.657 37.351 38.000 0.013 0.000 1.040 50 I HN 0.362 nan 8.210 nan 0.000 0.405 51 Q N 0.970 120.783 119.800 0.023 0.000 2.297 51 Q HA -0.202 4.138 4.340 0.000 0.000 0.208 51 Q C 1.424 177.437 176.000 0.021 0.000 0.981 51 Q CA 1.600 57.419 55.803 0.027 0.000 0.876 51 Q CB 0.206 28.965 28.738 0.036 0.000 0.921 51 Q HN 0.636 nan 8.270 nan 0.000 0.446 52 E N -0.629 119.582 120.200 0.017 0.000 3.015 52 E HA -0.014 4.336 4.350 0.000 0.000 0.334 52 E C 1.626 178.232 176.600 0.010 0.000 0.651 52 E CA -0.168 56.239 56.400 0.013 0.000 1.585 52 E CB 0.113 29.819 29.700 0.010 0.000 2.009 52 E HN -0.052 nan 8.360 nan 0.000 0.525 53 K N 0.748 121.152 120.400 0.006 0.000 2.108 53 K HA -0.146 4.174 4.320 0.000 0.000 0.219 53 K C 0.770 177.377 176.600 0.011 0.000 1.054 53 K CA 1.693 57.985 56.287 0.007 0.000 0.945 53 K CB -0.983 31.520 32.500 0.005 0.000 0.728 53 K HN 0.138 nan 8.250 nan 0.000 0.462 54 T N 0.347 114.909 114.554 0.012 0.000 2.851 54 T HA 0.241 4.591 4.350 0.000 0.000 0.298 54 T C 1.304 176.012 174.700 0.013 0.000 0.977 54 T CA 0.067 62.175 62.100 0.013 0.000 1.126 54 T CB 1.505 70.381 68.868 0.014 0.000 0.916 54 T HN 0.413 nan 8.240 nan 0.000 0.529 55 G N 2.368 111.175 108.800 0.012 0.000 2.740 55 G HA2 0.010 3.970 3.960 0.000 0.000 0.208 55 G HA3 0.010 3.970 3.960 0.000 0.000 0.208 55 G C 0.322 175.230 174.900 0.013 0.000 1.148 55 G CA 0.430 45.537 45.100 0.012 0.000 0.795 55 G HN 0.540 nan 8.290 nan 0.000 0.526 56 Q N -0.520 119.289 119.800 0.015 0.000 2.413 56 Q HA 0.450 4.790 4.340 0.000 0.000 0.276 56 Q C -0.469 175.544 176.000 0.023 0.000 1.099 56 Q CA -0.651 55.163 55.803 0.018 0.000 0.814 56 Q CB 1.758 30.508 28.738 0.019 0.000 1.379 56 Q HN 0.331 nan 8.270 nan 0.000 0.436 57 E N 2.650 122.866 120.200 0.027 0.000 2.390 57 E HA 0.032 4.382 4.350 0.000 0.000 0.261 57 E C -1.435 175.188 176.600 0.039 0.000 1.076 57 E CA -1.471 54.950 56.400 0.035 0.000 0.905 57 E CB 0.474 30.198 29.700 0.040 0.000 0.984 57 E HN 0.401 nan 8.360 nan 0.000 0.427 58 P HA -0.212 nan 4.420 nan 0.000 0.216 58 P C 1.461 178.790 177.300 0.049 0.000 1.150 58 P CA 1.004 64.125 63.100 0.036 0.000 0.843 58 P CB 0.177 31.894 31.700 0.028 0.000 0.787 59 L N 0.127 121.389 121.223 0.065 0.000 2.129 59 L HA -0.137 4.203 4.340 0.000 0.000 0.212 59 L C 2.189 179.111 176.870 0.086 0.000 1.087 59 L CA 1.983 56.872 54.840 0.081 0.000 0.757 59 L CB -1.095 41.014 42.059 0.084 0.000 0.896 59 L HN -0.212 nan 8.230 nan 0.000 0.434 60 K N -0.441 119.997 120.400 0.064 0.000 2.442 60 K HA 0.079 4.399 4.320 0.000 0.000 0.198 60 K C 0.489 177.147 176.600 0.096 0.000 1.042 60 K CA 0.382 56.707 56.287 0.062 0.000 0.958 60 K CB -0.316 32.207 32.500 0.039 0.000 0.766 60 K HN 0.230 nan 8.250 nan 0.000 0.474 61 V N 3.197 123.167 119.914 0.093 0.000 2.008 61 V HA -0.018 4.102 4.120 0.000 0.000 0.262 61 V C 1.009 177.184 176.094 0.135 0.000 1.580 61 V CA -0.193 62.159 62.300 0.086 0.000 1.515 61 V CB -1.302 30.547 31.823 0.043 0.000 1.474 61 V HN 0.019 nan 8.190 nan 0.000 0.504 62 F N 2.861 122.809 119.950 -0.003 0.000 2.069 62 F HA 0.137 4.664 4.527 0.000 0.000 0.287 62 F C 1.754 177.551 175.800 -0.005 0.000 1.369 62 F CA 0.753 58.753 58.000 -0.001 0.000 1.125 62 F CB 0.101 39.102 39.000 0.001 0.000 0.947 62 F HN 0.109 nan 8.300 nan 0.000 0.508 63 K N 1.174 121.433 120.400 -0.235 0.000 3.025 63 K HA -0.071 4.249 4.320 0.000 0.000 0.260 63 K C 1.296 177.837 176.600 -0.098 0.000 1.023 63 K CA 0.074 56.189 56.287 -0.287 0.000 1.194 63 K CB -0.152 32.233 32.500 -0.191 0.000 1.094 63 K HN 0.322 nan 8.250 nan 0.000 0.460 64 Q N 1.094 120.860 119.800 -0.056 0.000 2.226 64 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 64 Q C 1.672 177.628 176.000 -0.074 0.000 0.975 64 Q CA 1.756 57.536 55.803 -0.038 0.000 0.866 64 Q CB -0.038 28.690 28.738 -0.016 0.000 0.915 64 Q HN 0.412 nan 8.270 nan 0.000 0.440 65 A N -0.501 122.259 122.820 -0.101 0.000 1.835 65 A HA -0.148 4.172 4.320 0.000 0.000 0.215 65 A C 2.217 179.731 177.584 -0.117 0.000 1.199 65 A CA 1.862 53.831 52.037 -0.113 0.000 0.615 65 A CB -1.132 17.792 19.000 -0.126 0.000 0.838 65 A HN 0.250 nan 8.150 nan 0.000 0.444 66 V N 0.864 120.709 119.914 -0.115 0.000 2.370 66 V HA -0.336 3.784 4.120 0.000 0.000 0.252 66 V C 2.593 178.632 176.094 -0.093 0.000 1.068 66 V CA 2.722 64.964 62.300 -0.096 0.000 1.061 66 V CB -1.130 30.641 31.823 -0.087 0.000 0.656 66 V HN 0.822 nan 8.190 nan 0.000 0.455 67 E N 1.970 122.119 120.200 -0.085 0.000 2.023 67 E HA -0.241 4.109 4.350 0.000 0.000 0.196 67 E C 1.779 178.313 176.600 -0.110 0.000 1.003 67 E CA 2.231 58.586 56.400 -0.076 0.000 0.809 67 E CB -0.517 29.151 29.700 -0.054 0.000 0.755 67 E HN 0.697 nan 8.360 nan 0.000 0.449 68 N N -0.273 118.347 118.700 -0.134 0.000 2.461 68 N HA -0.012 4.728 4.740 0.000 0.000 0.188 68 N C -0.162 175.169 175.510 -0.298 0.000 1.134 68 N CA 0.697 53.634 53.050 -0.189 0.000 0.878 68 N CB 1.051 39.434 38.487 -0.172 0.000 0.972 68 N HN 0.097 nan 8.380 nan 0.000 0.456 69 V N 0.592 120.349 119.914 -0.261 0.000 2.727 69 V HA 0.228 4.348 4.120 0.000 0.000 0.336 69 V C 0.242 176.217 176.094 -0.199 0.000 1.228 69 V CA -0.307 61.792 62.300 -0.335 0.000 1.270 69 V CB 0.160 31.849 31.823 -0.224 0.000 1.486 69 V HN -0.023 nan 8.190 nan 0.000 0.638 70 K N 3.464 123.761 120.400 -0.172 0.000 2.606 70 K HA 0.369 4.689 4.320 0.000 0.000 0.196 70 K C -2.464 174.088 176.600 -0.079 0.000 1.048 70 K CA -1.181 55.050 56.287 -0.092 0.000 1.017 70 K CB 2.124 34.583 32.500 -0.068 0.000 1.413 70 K HN 0.341 nan 8.250 nan 0.000 0.568 71 P HA 0.247 nan 4.420 nan 0.000 0.307 71 P C -0.126 177.177 177.300 0.004 0.000 1.306 71 P CA -0.384 62.698 63.100 -0.029 0.000 0.742 71 P CB 0.970 32.679 31.700 0.014 0.000 1.349 72 R N -1.746 118.765 120.500 0.019 0.000 2.509 72 R HA 0.312 4.652 4.340 0.000 0.000 0.297 72 R C 0.370 176.698 176.300 0.047 0.000 0.951 72 R CA -0.086 56.030 56.100 0.026 0.000 1.103 72 R CB 0.209 30.517 30.300 0.013 0.000 1.283 72 R HN 0.362 nan 8.270 nan 0.000 0.534 73 M N 0.396 120.033 119.600 0.062 0.000 2.821 73 M HA 0.446 4.926 4.480 0.000 0.000 0.294 73 M C -0.277 176.081 176.300 0.097 0.000 1.195 73 M CA -0.885 54.464 55.300 0.082 0.000 0.784 73 M CB 1.389 34.037 32.600 0.080 0.000 1.755 73 M HN 0.022 nan 8.290 nan 0.000 0.477 74 E N -0.864 119.398 120.200 0.103 0.000 2.402 74 E HA 0.619 4.969 4.350 0.000 0.000 0.270 74 E C -1.778 174.874 176.600 0.086 0.000 1.131 74 E CA -1.016 55.443 56.400 0.097 0.000 0.884 74 E CB 1.366 31.118 29.700 0.087 0.000 1.564 74 E HN 0.244 nan 8.360 nan 0.000 0.456 75 V N 1.101 121.053 119.914 0.064 0.000 2.370 75 V HA 0.586 4.706 4.120 0.000 0.000 0.279 75 V C 0.113 176.232 176.094 0.043 0.000 1.029 75 V CA -0.302 62.028 62.300 0.050 0.000 0.870 75 V CB 0.560 32.397 31.823 0.024 0.000 0.984 75 V HN 0.576 nan 8.190 nan 0.000 0.451 76 R N 2.428 122.957 120.500 0.048 0.000 3.132 76 R HA 0.823 5.163 4.340 0.000 0.000 0.257 76 R C -1.004 175.310 176.300 0.024 0.000 1.203 76 R CA -0.777 55.342 56.100 0.031 0.000 1.008 76 R CB 1.823 32.148 30.300 0.042 0.000 1.378 76 R HN 0.596 nan 8.270 nan 0.000 0.448 77 S N -0.281 115.421 115.700 0.003 0.000 2.547 77 S HA 0.596 5.066 4.470 0.000 0.000 0.270 77 S C -1.909 172.671 174.600 -0.033 0.000 1.150 77 S CA -0.759 57.437 58.200 -0.006 0.000 0.850 77 S CB 1.764 64.956 63.200 -0.014 0.000 1.118 77 S HN 0.530 nan 8.310 nan 0.000 0.461 78 R N 2.438 122.919 120.500 -0.031 0.000 2.633 78 R HA 0.372 4.712 4.340 0.000 0.000 0.255 78 R C -1.556 174.727 176.300 -0.029 0.000 1.106 78 R CA -0.566 55.508 56.100 -0.044 0.000 0.959 78 R CB 1.306 31.593 30.300 -0.022 0.000 1.259 78 R HN 0.768 nan 8.270 nan 0.000 0.453 79 R N 1.831 122.308 120.500 -0.038 0.000 2.573 79 R HA 0.507 4.847 4.340 0.000 0.000 0.272 79 R C 0.077 176.376 176.300 -0.002 0.000 1.009 79 R CA -0.461 55.621 56.100 -0.029 0.000 1.059 79 R CB 1.931 32.207 30.300 -0.040 0.000 1.112 79 R HN 0.452 nan 8.270 nan 0.000 0.517 80 V N -0.818 119.097 119.914 0.001 0.000 3.668 80 V HA 0.349 4.469 4.120 0.000 0.000 0.199 80 V C 0.636 176.739 176.094 0.014 0.000 1.241 80 V CA 0.589 62.904 62.300 0.025 0.000 1.308 80 V CB 0.914 32.761 31.823 0.041 0.000 1.411 80 V HN 0.971 nan 8.190 nan 0.000 0.535 81 G N -1.171 107.630 108.800 0.002 0.000 4.783 81 G HA2 0.482 4.442 3.960 0.000 0.000 0.225 81 G HA3 0.482 4.442 3.960 0.000 0.000 0.225 81 G C 0.352 175.246 174.900 -0.009 0.000 1.572 81 G CA 0.513 45.612 45.100 -0.001 0.000 1.037 81 G HN 1.102 nan 8.290 nan 0.000 0.487 82 G N -1.394 107.391 108.800 -0.025 0.000 3.827 82 G HA2 0.566 4.526 3.960 0.000 0.000 0.218 82 G HA3 0.566 4.526 3.960 0.000 0.000 0.218 82 G C 0.309 175.169 174.900 -0.068 0.000 0.892 82 G CA 1.373 46.452 45.100 -0.034 0.000 0.857 82 G HN 1.657 nan 8.290 nan 0.000 0.508 83 A N -0.115 122.647 122.820 -0.097 0.000 2.486 83 A HA 0.817 5.137 4.320 0.000 0.000 0.289 83 A C -1.329 176.115 177.584 -0.234 0.000 1.176 83 A CA -0.481 51.432 52.037 -0.205 0.000 0.757 83 A CB 1.648 20.479 19.000 -0.281 0.000 1.337 83 A HN 0.465 nan 8.150 nan 0.000 0.423 84 N N 0.253 118.723 118.700 -0.383 0.000 2.504 84 N HA 0.424 5.164 4.740 0.000 0.000 0.280 84 N C -2.295 173.014 175.510 -0.334 0.000 1.052 84 N CA 0.046 52.940 53.050 -0.259 0.000 0.887 84 N CB 0.993 39.388 38.487 -0.153 0.000 1.323 84 N HN 0.600 nan 8.380 nan 0.000 0.509 85 Y N 1.511 121.817 120.300 0.011 0.000 2.354 85 Y HA 0.207 4.757 4.550 0.000 0.000 0.330 85 Y C 0.071 175.979 175.900 0.014 0.000 1.011 85 Y CA -1.055 57.061 58.100 0.027 0.000 1.099 85 Y CB 1.897 40.389 38.460 0.053 0.000 1.179 85 Y HN 0.291 nan 8.280 nan 0.000 0.442 86 Q N 2.827 122.763 119.800 0.227 0.000 2.264 86 Q HA 0.063 4.403 4.340 0.000 0.000 0.296 86 Q C -0.684 175.393 176.000 0.128 0.000 1.103 86 Q CA 0.129 56.011 55.803 0.132 0.000 0.967 86 Q CB 0.492 29.302 28.738 0.119 0.000 1.090 86 Q HN 0.318 nan 8.270 nan 0.000 0.379 87 V N 6.972 126.914 119.914 0.047 0.000 2.277 87 V HA 0.260 4.380 4.120 0.000 0.000 0.269 87 V C -1.728 174.431 176.094 0.108 0.000 1.036 87 V CA -1.538 60.736 62.300 -0.043 0.000 0.821 87 V CB 0.618 32.259 31.823 -0.303 0.000 1.052 87 V HN 0.692 nan 8.190 nan 0.000 0.462 88 P HA 0.544 nan 4.420 nan 0.000 0.278 88 P C -0.611 176.845 177.300 0.260 0.000 1.258 88 P CA -0.293 62.936 63.100 0.215 0.000 0.811 88 P CB 1.939 33.752 31.700 0.189 0.000 1.063 89 M N -2.160 117.550 119.600 0.182 0.000 2.890 89 M HA 0.343 4.823 4.480 0.000 0.000 0.523 89 M C -0.460 175.912 176.300 0.121 0.000 2.136 89 M CA -0.754 54.650 55.300 0.173 0.000 0.698 89 M CB 0.181 32.899 32.600 0.197 0.000 3.856 89 M HN 0.198 nan 8.290 nan 0.000 0.473 90 E N 1.871 122.138 120.200 0.112 0.000 2.608 90 E HA 0.275 4.625 4.350 0.000 0.000 0.259 90 E C -1.397 175.249 176.600 0.076 0.000 0.951 90 E CA -0.004 56.447 56.400 0.086 0.000 0.945 90 E CB 0.601 30.352 29.700 0.084 0.000 0.916 90 E HN 0.364 nan 8.360 nan 0.000 0.477 91 V N 4.248 124.199 119.914 0.062 0.000 2.547 91 V HA 0.339 4.459 4.120 0.000 0.000 0.299 91 V C -0.087 176.034 176.094 0.045 0.000 1.040 91 V CA -0.498 61.835 62.300 0.055 0.000 0.913 91 V CB 1.699 33.553 31.823 0.051 0.000 0.992 91 V HN 0.785 nan 8.190 nan 0.000 0.449 92 S N 4.271 119.996 115.700 0.042 0.000 2.513 92 S HA 0.547 5.017 4.470 0.000 0.000 0.299 92 S C -1.820 172.796 174.600 0.028 0.000 1.087 92 S CA -1.521 56.699 58.200 0.034 0.000 1.012 92 S CB 2.180 65.401 63.200 0.034 0.000 1.044 92 S HN 0.567 nan 8.310 nan 0.000 0.485 93 P HA -0.148 nan 4.420 nan 0.000 0.225 93 P C 1.361 178.669 177.300 0.014 0.000 1.148 93 P CA 0.647 63.755 63.100 0.014 0.000 0.779 93 P CB 0.106 31.812 31.700 0.011 0.000 0.780 94 R N 1.801 122.312 120.500 0.019 0.000 2.143 94 R HA -0.171 4.169 4.340 0.000 0.000 0.239 94 R C 2.365 178.676 176.300 0.018 0.000 1.126 94 R CA 2.278 58.389 56.100 0.018 0.000 0.927 94 R CB -1.474 28.838 30.300 0.021 0.000 0.860 94 R HN 0.060 nan 8.270 nan 0.000 0.433 95 R N -0.553 119.961 120.500 0.024 0.000 2.173 95 R HA 0.095 4.435 4.340 0.000 0.000 0.208 95 R C 2.394 178.711 176.300 0.030 0.000 1.035 95 R CA 0.783 56.899 56.100 0.027 0.000 1.004 95 R CB 0.081 30.400 30.300 0.032 0.000 0.917 95 R HN 0.453 nan 8.270 nan 0.000 0.462 96 Q N 0.648 120.465 119.800 0.029 0.000 2.133 96 Q HA -0.322 4.018 4.340 0.000 0.000 0.208 96 Q C 2.088 178.093 176.000 0.008 0.000 0.991 96 Q CA 2.367 58.187 55.803 0.027 0.000 0.867 96 Q CB -0.152 28.594 28.738 0.013 0.000 0.911 96 Q HN 0.563 nan 8.270 nan 0.000 0.417 97 Q N 0.045 119.842 119.800 -0.004 0.000 2.030 97 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 97 Q C 2.027 178.017 176.000 -0.017 0.000 0.986 97 Q CA 1.976 57.765 55.803 -0.023 0.000 0.843 97 Q CB -0.354 28.372 28.738 -0.020 0.000 0.904 97 Q HN 0.150 nan 8.270 nan 0.000 0.420 98 S N 1.777 117.480 115.700 0.005 0.000 2.357 98 S HA -0.015 4.455 4.470 0.000 0.000 0.221 98 S C 2.047 176.652 174.600 0.009 0.000 1.031 98 S CA 1.234 59.443 58.200 0.015 0.000 0.982 98 S CB -0.405 62.812 63.200 0.030 0.000 0.853 98 S HN 0.308 nan 8.310 nan 0.000 0.458 99 L N 1.638 122.880 121.223 0.032 0.000 2.191 99 L HA -0.063 4.277 4.340 0.000 0.000 0.212 99 L C 2.641 179.580 176.870 0.114 0.000 1.103 99 L CA 0.911 55.795 54.840 0.072 0.000 0.769 99 L CB -0.869 41.259 42.059 0.116 0.000 0.908 99 L HN 0.332 nan 8.230 nan 0.000 0.438 100 A N 0.158 123.002 122.820 0.041 0.000 2.225 100 A HA -0.040 4.280 4.320 0.000 0.000 0.215 100 A C 1.949 179.479 177.584 -0.090 0.000 1.164 100 A CA 1.165 53.199 52.037 -0.005 0.000 0.710 100 A CB -0.504 18.459 19.000 -0.063 0.000 0.780 100 A HN 0.502 nan 8.150 nan 0.000 0.473 101 L N -2.381 118.730 121.223 -0.187 0.000 2.766 101 L HA 0.253 4.593 4.340 0.000 0.000 0.242 101 L C 2.048 178.623 176.870 -0.490 0.000 1.136 101 L CA -0.052 54.429 54.840 -0.598 0.000 0.933 101 L CB -0.100 41.403 42.059 -0.926 0.000 1.241 101 L HN 0.316 nan 8.230 nan 0.000 0.522 102 R N 0.819 121.259 120.500 -0.101 0.000 2.082 102 R HA -0.164 4.176 4.340 0.000 0.000 0.228 102 R C 2.117 178.399 176.300 -0.031 0.000 1.140 102 R CA 2.014 58.073 56.100 -0.068 0.000 0.920 102 R CB -0.244 29.963 30.300 -0.156 0.000 0.828 102 R HN 0.360 nan 8.270 nan 0.000 0.430 103 W N 1.396 122.641 121.300 -0.092 0.000 2.308 103 W HA -0.257 4.403 4.660 0.000 0.000 0.301 103 W C 1.949 178.439 176.519 -0.047 0.000 1.220 103 W CA 1.063 58.373 57.345 -0.057 0.000 1.240 103 W CB -0.481 28.943 29.460 -0.060 0.000 1.142 103 W HN 0.270 nan 8.180 nan 0.000 0.521 104 L N -0.439 120.852 121.223 0.114 0.000 2.051 104 L HA -0.300 4.040 4.340 0.000 0.000 0.214 104 L C 2.266 179.256 176.870 0.200 0.000 1.076 104 L CA 1.434 56.321 54.840 0.079 0.000 0.758 104 L CB -1.851 40.121 42.059 -0.146 0.000 0.890 104 L HN -0.185 nan 8.230 nan 0.000 0.433 105 V N 0.687 120.748 119.914 0.245 0.000 2.214 105 V HA -0.344 3.776 4.120 0.000 0.000 0.247 105 V C 2.634 178.800 176.094 0.121 0.000 1.051 105 V CA 2.397 64.843 62.300 0.243 0.000 1.003 105 V CB -1.070 30.873 31.823 0.200 0.000 0.635 105 V HN 0.601 nan 8.190 nan 0.000 0.447 106 Q N 2.098 121.936 119.800 0.063 0.000 2.181 106 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 106 Q C 1.796 177.836 176.000 0.066 0.000 0.980 106 Q CA 2.185 58.010 55.803 0.036 0.000 0.862 106 Q CB -0.974 27.753 28.738 -0.018 0.000 0.905 106 Q HN 0.564 nan 8.270 nan 0.000 0.429 107 A N -0.132 122.748 122.820 0.101 0.000 2.252 107 A HA 0.538 4.858 4.320 0.000 0.000 0.207 107 A C 1.626 179.261 177.584 0.085 0.000 1.194 107 A CA 0.637 52.733 52.037 0.099 0.000 0.809 107 A CB -0.302 18.771 19.000 0.123 0.000 0.814 107 A HN 0.514 nan 8.150 nan 0.000 0.482 108 A N -1.056 121.816 122.820 0.087 0.000 2.628 108 A HA 0.305 4.625 4.320 0.000 0.000 0.267 108 A C 1.013 178.631 177.584 0.056 0.000 1.159 108 A CA 0.080 52.163 52.037 0.077 0.000 0.972 108 A CB 0.203 19.265 19.000 0.102 0.000 1.211 108 A HN 0.397 nan 8.150 nan 0.000 0.576 109 N N -0.556 118.174 118.700 0.050 0.000 2.984 109 N HA 0.040 4.780 4.740 0.000 0.000 0.235 109 N C -0.004 175.524 175.510 0.030 0.000 1.025 109 N CA 0.086 53.157 53.050 0.035 0.000 1.173 109 N CB -0.407 38.098 38.487 0.031 0.000 1.615 109 N HN 0.154 nan 8.380 nan 0.000 0.560 110 Q N 2.167 121.984 119.800 0.028 0.000 2.580 110 Q HA 0.154 4.494 4.340 0.000 0.000 0.232 110 Q C -0.591 175.425 176.000 0.026 0.000 1.326 110 Q CA 0.646 56.463 55.803 0.023 0.000 0.887 110 Q CB -0.323 28.427 28.738 0.020 0.000 1.617 110 Q HN 0.239 nan 8.270 nan 0.000 0.554 111 R N 1.975 122.491 120.500 0.026 0.000 2.564 111 R HA 0.312 4.652 4.340 0.000 0.000 0.284 111 R C -1.900 174.417 176.300 0.028 0.000 1.031 111 R CA -1.468 54.649 56.100 0.028 0.000 0.904 111 R CB 1.498 31.822 30.300 0.039 0.000 1.199 111 R HN 0.161 nan 8.270 nan 0.000 0.443 112 P HA 0.043 nan 4.420 nan 0.000 0.259 112 P C -0.579 176.745 177.300 0.040 0.000 1.480 112 P CA 0.352 63.468 63.100 0.025 0.000 0.842 112 P CB 0.569 32.278 31.700 0.015 0.000 1.513 113 E N 0.463 120.695 120.200 0.053 0.000 3.491 113 E HA 0.411 4.761 4.350 0.000 0.000 0.337 113 E C 0.853 177.480 176.600 0.045 0.000 0.545 113 E CA -0.502 55.940 56.400 0.070 0.000 2.130 113 E CB 0.800 30.572 29.700 0.120 0.000 2.087 113 E HN 0.057 nan 8.360 nan 0.000 0.434 114 R N -0.086 120.438 120.500 0.040 0.000 3.460 114 R HA 0.465 4.805 4.340 0.000 0.000 0.219 114 R C 0.057 176.367 176.300 0.018 0.000 1.633 114 R CA -0.917 55.197 56.100 0.023 0.000 0.940 114 R CB 0.022 30.330 30.300 0.013 0.000 1.845 114 R HN 0.036 nan 8.270 nan 0.000 0.528 115 R N 0.575 121.081 120.500 0.010 0.000 2.919 115 R HA -0.048 4.292 4.340 0.000 0.000 0.271 115 R C 1.257 177.561 176.300 0.006 0.000 0.995 115 R CA 0.781 56.885 56.100 0.007 0.000 1.158 115 R CB -0.154 30.148 30.300 0.003 0.000 1.071 115 R HN 0.757 nan 8.270 nan 0.000 0.476 116 A N 1.406 124.227 122.820 0.003 0.000 1.869 116 A HA -0.288 4.032 4.320 0.000 0.000 0.218 116 A C 2.297 179.872 177.584 -0.015 0.000 1.203 116 A CA 2.554 54.588 52.037 -0.005 0.000 0.638 116 A CB -1.444 17.549 19.000 -0.011 0.000 0.831 116 A HN 0.818 nan 8.150 nan 0.000 0.450 117 A N -0.740 122.070 122.820 -0.016 0.000 1.894 117 A HA -0.217 4.103 4.320 0.000 0.000 0.220 117 A C 2.273 179.840 177.584 -0.029 0.000 1.237 117 A CA 2.893 54.916 52.037 -0.023 0.000 0.660 117 A CB -1.445 17.548 19.000 -0.012 0.000 0.835 117 A HN 0.738 nan 8.150 nan 0.000 0.461 118 V N 0.104 120.001 119.914 -0.027 0.000 2.287 118 V HA -0.311 3.809 4.120 0.000 0.000 0.248 118 V C 2.621 178.709 176.094 -0.009 0.000 1.053 118 V CA 2.321 64.592 62.300 -0.047 0.000 1.027 118 V CB -1.007 30.791 31.823 -0.040 0.000 0.646 118 V HN 0.538 nan 8.190 nan 0.000 0.447 119 R N -0.102 120.412 120.500 0.024 0.000 2.091 119 R HA -0.125 4.215 4.340 0.000 0.000 0.238 119 R C 2.269 178.599 176.300 0.050 0.000 1.136 119 R CA 1.871 58.006 56.100 0.059 0.000 0.959 119 R CB -0.635 29.691 30.300 0.043 0.000 0.856 119 R HN 0.458 nan 8.270 nan 0.000 0.437 120 I N 1.098 121.672 120.570 0.007 0.000 2.069 120 I HA -0.329 3.841 4.170 0.000 0.000 0.237 120 I C 2.792 178.913 176.117 0.006 0.000 1.053 120 I CA 1.609 62.900 61.300 -0.015 0.000 1.311 120 I CB -0.712 37.246 38.000 -0.070 0.000 1.030 120 I HN 0.168 nan 8.210 nan 0.000 0.398 121 A N -0.039 122.778 122.820 -0.005 0.000 1.859 121 A HA -0.302 4.018 4.320 0.000 0.000 0.217 121 A C 2.102 179.732 177.584 0.076 0.000 1.198 121 A CA 1.939 53.976 52.037 0.001 0.000 0.629 121 A CB -1.515 17.453 19.000 -0.054 0.000 0.830 121 A HN 0.558 nan 8.150 nan 0.000 0.446 122 H N -2.104 116.962 119.070 -0.005 0.000 2.566 122 H HA 0.021 4.577 4.556 0.000 0.000 0.277 122 H C 1.424 176.752 175.328 0.000 0.000 1.046 122 H CA 0.659 56.706 56.048 -0.001 0.000 1.172 122 H CB 0.326 30.089 29.762 0.002 0.000 1.319 122 H HN 0.582 nan 8.280 nan 0.000 0.621 123 E N -0.830 119.435 120.200 0.109 0.000 2.489 123 E HA 0.073 4.423 4.350 0.000 0.000 0.208 123 E C 1.747 178.366 176.600 0.032 0.000 0.814 123 E CA -0.090 56.343 56.400 0.056 0.000 1.348 123 E CB 0.171 29.904 29.700 0.054 0.000 1.334 123 E HN 0.240 nan 8.360 nan 0.000 0.672 124 L N 0.638 121.878 121.223 0.027 0.000 1.971 124 L HA -0.186 4.154 4.340 0.000 0.000 0.215 124 L C 2.612 179.488 176.870 0.010 0.000 1.072 124 L CA 1.949 56.795 54.840 0.010 0.000 0.758 124 L CB -0.507 41.553 42.059 0.002 0.000 0.889 124 L HN 0.285 nan 8.230 nan 0.000 0.433 125 M N 0.011 119.623 119.600 0.021 0.000 2.358 125 M HA -0.177 4.303 4.480 0.000 0.000 0.264 125 M C 0.230 176.533 176.300 0.005 0.000 1.064 125 M CA 1.551 56.861 55.300 0.016 0.000 1.093 125 M CB -0.228 32.390 32.600 0.031 0.000 1.401 125 M HN 0.149 nan 8.290 nan 0.000 0.440 126 D N 1.296 121.700 120.400 0.005 0.000 2.494 126 D HA 0.138 4.778 4.640 0.000 0.000 0.249 126 D C 0.036 176.321 176.300 -0.025 0.000 1.223 126 D CA 0.296 54.290 54.000 -0.011 0.000 0.865 126 D CB 0.020 40.815 40.800 -0.008 0.000 0.974 126 D HN 0.334 nan 8.370 nan 0.000 0.491 127 A N -0.064 122.740 122.820 -0.027 0.000 3.105 127 A HA 0.745 5.065 4.320 0.000 0.000 0.297 127 A C 0.630 178.186 177.584 -0.046 0.000 0.977 127 A CA -0.140 51.870 52.037 -0.045 0.000 1.020 127 A CB 0.220 19.197 19.000 -0.040 0.000 1.098 127 A HN 0.221 nan 8.150 nan 0.000 0.497 128 A N -0.601 122.192 122.820 -0.045 0.000 1.681 128 A HA 0.477 4.797 4.320 0.000 0.000 0.160 128 A C 1.355 178.911 177.584 -0.046 0.000 1.621 128 A CA 0.470 52.483 52.037 -0.040 0.000 1.937 128 A CB -0.140 18.846 19.000 -0.024 0.000 1.902 128 A HN 0.153 nan 8.150 nan 0.000 1.132 129 E N 0.415 120.592 120.200 -0.037 0.000 2.000 129 E HA 0.113 4.463 4.350 0.000 0.000 0.199 129 E C 0.920 177.491 176.600 -0.048 0.000 1.011 129 E CA 1.805 58.183 56.400 -0.037 0.000 0.836 129 E CB -0.399 29.284 29.700 -0.028 0.000 0.778 129 E HN 1.176 nan 8.360 nan 0.000 0.462 130 G N 1.251 110.023 108.800 -0.047 0.000 3.487 130 G HA2 0.044 4.004 3.960 0.000 0.000 0.235 130 G HA3 0.044 4.004 3.960 0.000 0.000 0.235 130 G C -0.894 173.981 174.900 -0.041 0.000 3.868 130 G CA -0.342 44.725 45.100 -0.054 0.000 0.522 130 G HN 0.126 nan 8.290 nan 0.000 0.295 131 K N 0.336 120.713 120.400 -0.038 0.000 2.394 131 K HA 0.884 5.204 4.320 0.000 0.000 0.260 131 K C 0.659 177.242 176.600 -0.028 0.000 0.967 131 K CA -0.528 55.740 56.287 -0.032 0.000 0.855 131 K CB 2.501 34.980 32.500 -0.035 0.000 1.101 131 K HN 1.384 nan 8.250 nan 0.000 0.433 132 G N 1.806 110.595 108.800 -0.018 0.000 2.253 132 G HA2 -0.030 3.930 3.960 0.000 0.000 0.190 132 G HA3 -0.030 3.930 3.960 0.000 0.000 0.190 132 G C 0.265 175.181 174.900 0.027 0.000 1.274 132 G CA -0.257 44.842 45.100 -0.002 0.000 1.275 132 G HN 0.743 nan 8.290 nan 0.000 0.518 133 G N -0.110 108.726 108.800 0.060 0.000 2.727 133 G HA2 0.630 4.590 3.960 0.000 0.000 0.207 133 G HA3 0.630 4.590 3.960 0.000 0.000 0.207 133 G C 1.598 176.630 174.900 0.219 0.000 1.060 133 G CA 2.010 47.188 45.100 0.131 0.000 0.814 133 G HN 1.663 nan 8.290 nan 0.000 0.576 134 A N 1.032 123.919 122.820 0.112 0.000 1.904 134 A HA 0.078 4.398 4.320 0.000 0.000 0.207 134 A C 2.424 179.761 177.584 -0.412 0.000 1.231 134 A CA 2.066 54.055 52.037 -0.081 0.000 0.655 134 A CB -1.099 17.845 19.000 -0.094 0.000 0.875 134 A HN 0.377 nan 8.150 nan 0.000 0.478 135 V N 1.029 120.763 119.914 -0.300 0.000 2.453 135 V HA -0.284 3.836 4.120 0.000 0.000 0.252 135 V C 2.603 178.585 176.094 -0.186 0.000 1.068 135 V CA 2.387 64.514 62.300 -0.287 0.000 1.070 135 V CB -0.919 30.798 31.823 -0.177 0.000 0.664 135 V HN 0.576 nan 8.190 nan 0.000 0.461 136 K N 1.211 121.559 120.400 -0.086 0.000 1.971 136 K HA -0.231 4.089 4.320 0.000 0.000 0.221 136 K C 2.180 178.801 176.600 0.034 0.000 1.050 136 K CA 2.090 58.369 56.287 -0.013 0.000 0.967 136 K CB -0.462 32.054 32.500 0.027 0.000 0.733 136 K HN 0.444 nan 8.250 nan 0.000 0.445 137 K N 0.977 121.469 120.400 0.155 0.000 2.152 137 K HA -0.162 4.158 4.320 0.000 0.000 0.206 137 K C 2.183 179.006 176.600 0.371 0.000 1.048 137 K CA 1.276 57.770 56.287 0.346 0.000 0.933 137 K CB -0.138 32.728 32.500 0.610 0.000 0.721 137 K HN 0.211 nan 8.250 nan 0.000 0.447 138 K N 2.069 122.446 120.400 -0.037 0.000 2.032 138 K HA -0.223 4.097 4.320 0.000 0.000 0.209 138 K C 1.542 178.074 176.600 -0.114 0.000 1.048 138 K CA 1.842 57.889 56.287 -0.399 0.000 0.927 138 K CB -0.010 31.918 32.500 -0.953 0.000 0.712 138 K HN 0.202 nan 8.250 nan 0.000 0.441 139 E N 0.641 120.780 120.200 -0.100 0.000 2.204 139 E HA -0.150 4.200 4.350 0.000 0.000 0.194 139 E C 1.818 178.423 176.600 0.008 0.000 0.989 139 E CA 1.119 57.489 56.400 -0.050 0.000 0.824 139 E CB 0.009 29.677 29.700 -0.054 0.000 0.756 139 E HN 0.402 nan 8.360 nan 0.000 0.477 140 D N 0.532 120.961 120.400 0.048 0.000 2.097 140 D HA -0.143 4.497 4.640 0.000 0.000 0.195 140 D C 2.104 178.453 176.300 0.080 0.000 0.989 140 D CA 1.168 55.208 54.000 0.067 0.000 0.827 140 D CB -0.122 40.735 40.800 0.094 0.000 0.966 140 D HN 0.061 nan 8.370 nan 0.000 0.456 141 V N 1.755 121.749 119.914 0.133 0.000 2.568 141 V HA -0.238 3.882 4.120 0.000 0.000 0.253 141 V C 2.154 178.301 176.094 0.087 0.000 1.072 141 V CA 1.640 64.024 62.300 0.140 0.000 1.084 141 V CB -0.659 31.310 31.823 0.244 0.000 0.676 141 V HN 0.231 nan 8.190 nan 0.000 0.469 142 E N 0.091 120.325 120.200 0.055 0.000 2.152 142 E HA -0.131 4.219 4.350 0.000 0.000 0.192 142 E C 2.323 178.934 176.600 0.017 0.000 0.983 142 E CA 0.630 57.046 56.400 0.026 0.000 0.818 142 E CB -0.208 29.492 29.700 -0.001 0.000 0.758 142 E HN 0.556 nan 8.360 nan 0.000 0.467 143 R N 0.434 120.944 120.500 0.018 0.000 2.285 143 R HA 0.022 4.362 4.340 0.000 0.000 0.213 143 R C 0.680 176.984 176.300 0.007 0.000 1.068 143 R CA 0.482 56.586 56.100 0.007 0.000 1.004 143 R CB 0.028 30.333 30.300 0.008 0.000 0.873 143 R HN 0.147 nan 8.270 nan 0.000 0.467 144 M N 0.600 120.214 119.600 0.024 0.000 3.663 144 M HA 0.196 4.676 4.480 0.000 0.000 0.198 144 M C 0.194 176.505 176.300 0.018 0.000 1.365 144 M CA -0.021 55.296 55.300 0.028 0.000 1.595 144 M CB -0.689 31.945 32.600 0.055 0.000 1.120 144 M HN 0.054 nan 8.290 nan 0.000 0.522 145 A N -0.305 122.507 122.820 -0.013 0.000 3.891 145 A HA 0.818 5.138 4.320 0.000 0.000 0.173 145 A C 0.781 178.315 177.584 -0.082 0.000 0.735 145 A CA -0.144 51.869 52.037 -0.041 0.000 0.892 145 A CB 0.929 19.912 19.000 -0.028 0.000 1.601 145 A HN 0.379 nan 8.150 nan 0.000 0.796 146 E N -1.721 118.425 120.200 -0.091 0.000 3.437 146 E HA -0.334 4.016 4.350 0.000 0.000 0.407 146 E C 1.194 177.698 176.600 -0.160 0.000 1.489 146 E CA 2.031 58.369 56.400 -0.103 0.000 1.375 146 E CB -2.003 27.652 29.700 -0.074 0.000 1.472 146 E HN 1.541 nan 8.360 nan 0.000 0.418 147 A N 2.073 124.804 122.820 -0.149 0.000 2.324 147 A HA 0.091 4.411 4.320 0.000 0.000 0.240 147 A C 1.034 178.445 177.584 -0.288 0.000 1.347 147 A CA 0.809 52.736 52.037 -0.183 0.000 1.036 147 A CB -0.499 18.430 19.000 -0.119 0.000 0.917 147 A HN 0.371 nan 8.150 nan 0.000 0.519 148 N N -1.333 117.132 118.700 -0.392 0.000 2.072 148 N HA 0.007 4.747 4.740 0.000 0.000 0.246 148 N C 1.419 176.570 175.510 -0.598 0.000 1.215 148 N CA -0.008 52.713 53.050 -0.548 0.000 0.799 148 N CB -0.068 38.367 38.487 -0.086 0.000 1.407 148 N HN 0.531 nan 8.380 nan 0.000 0.489 149 R N 1.634 121.944 120.500 -0.318 0.000 2.249 149 R HA 0.066 4.406 4.340 0.000 0.000 0.230 149 R C 1.593 177.785 176.300 -0.180 0.000 1.121 149 R CA 1.180 57.170 56.100 -0.182 0.000 0.997 149 R CB 0.051 30.282 30.300 -0.114 0.000 0.867 149 R HN 0.134 nan 8.270 nan 0.000 0.465 150 A N -0.021 122.605 122.820 -0.323 0.000 2.066 150 A HA -0.086 4.234 4.320 0.000 0.000 0.218 150 A C 0.536 178.134 177.584 0.023 0.000 1.157 150 A CA 0.387 52.343 52.037 -0.136 0.000 0.670 150 A CB -0.222 18.690 19.000 -0.147 0.000 0.804 150 A HN 0.446 nan 8.150 nan 0.000 0.453 151 Y N -0.308 120.015 120.300 0.039 0.000 2.734 151 Y HA 0.382 4.932 4.550 0.000 0.000 0.353 151 Y C 1.310 177.226 175.900 0.028 0.000 1.244 151 Y CA -0.434 57.678 58.100 0.019 0.000 1.950 151 Y CB -0.236 38.262 38.460 0.064 0.000 2.028 151 Y HN 0.322 nan 8.280 nan 0.000 0.421 152 A N 0.597 123.500 122.820 0.138 0.000 1.878 152 A HA -0.032 4.288 4.320 0.000 0.000 0.201 152 A C 1.930 179.578 177.584 0.106 0.000 1.831 152 A CA 0.200 52.310 52.037 0.122 0.000 1.050 152 A CB -0.373 18.693 19.000 0.110 0.000 1.063 152 A HN 0.658 nan 8.150 nan 0.000 0.588 153 H N -0.780 118.288 119.070 -0.004 0.000 2.353 153 H HA -0.063 4.493 4.556 0.000 0.000 0.300 153 H C 0.259 175.628 175.328 0.069 0.000 1.090 153 H CA 0.925 56.972 56.048 -0.002 0.000 1.327 153 H CB -1.076 28.646 29.762 -0.066 0.000 1.383 153 H HN 0.524 nan 8.280 nan 0.000 0.508 154 Y N 2.173 122.004 120.300 -0.782 0.000 2.730 154 Y HA 0.059 4.609 4.550 0.000 0.000 0.354 154 Y C 1.221 176.859 175.900 -0.436 0.000 1.139 154 Y CA -0.482 57.189 58.100 -0.715 0.000 1.516 154 Y CB 0.435 38.379 38.460 -0.861 0.000 1.204 154 Y HN 0.206 nan 8.280 nan 0.000 0.520 155 R N 2.361 122.765 120.500 -0.159 0.000 2.287 155 R HA -0.010 4.330 4.340 0.000 0.000 0.197 155 R C -0.319 176.082 176.300 0.169 0.000 0.900 155 R CA -0.230 55.877 56.100 0.013 0.000 1.052 155 R CB 0.526 30.858 30.300 0.053 0.000 1.117 155 R HN 0.607 nan 8.270 nan 0.000 0.568 156 W N 0.000 121.272 121.300 -0.047 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.307 57.345 -0.064 0.000 1.226 156 W CB 0.000 29.413 29.460 -0.078 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535