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 1pyb_1_C DATA FIRST_RESID 5 DATA SEQUENCE ALIGIEDFLK VDLRVAKVLS AERVEGSEKL LKLTLSLGDE ERTVVAGIAK DATA SEQUENCE YYTPEELVGK KIVIVANLKP RKIFGIESQG MILAASDGEN LSVIVPDRDV DATA SEQUENCE KEGAKLS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.591 177.584 0.011 0.000 1.274 5 A CA 0.000 52.043 52.037 0.011 0.000 0.836 5 A CB 0.000 19.005 19.000 0.007 0.000 0.831 6 L N 2.006 123.238 121.223 0.014 0.000 2.518 6 L HA 0.510 4.850 4.340 -0.000 0.000 0.257 6 L C -0.483 176.397 176.870 0.016 0.000 0.980 6 L CA -0.709 54.141 54.840 0.015 0.000 0.837 6 L CB 2.295 44.366 42.059 0.019 0.000 1.410 6 L HN 0.680 nan 8.230 nan 0.000 0.410 7 I N 1.945 122.523 120.570 0.014 0.000 2.455 7 I HA 0.037 4.207 4.170 -0.000 0.000 0.303 7 I C 1.297 177.429 176.117 0.024 0.000 1.180 7 I CA 0.310 61.618 61.300 0.013 0.000 1.469 7 I CB 0.201 38.207 38.000 0.010 0.000 1.480 7 I HN 0.794 nan 8.210 nan 0.000 0.669 8 G N 5.608 114.426 108.800 0.030 0.000 3.295 8 G HA2 0.081 4.041 3.960 -0.000 0.000 0.231 8 G HA3 0.081 4.041 3.960 -0.000 0.000 0.231 8 G C 1.214 176.158 174.900 0.073 0.000 1.277 8 G CA -0.149 44.989 45.100 0.063 0.000 1.013 8 G HN 0.616 nan 8.290 nan 0.000 0.509 9 I N -0.029 120.566 120.570 0.040 0.000 2.090 9 I HA -0.175 3.995 4.170 -0.000 0.000 0.236 9 I C 2.559 178.726 176.117 0.084 0.000 1.064 9 I CA 1.401 62.723 61.300 0.037 0.000 1.324 9 I CB -0.163 37.847 38.000 0.017 0.000 1.044 9 I HN 0.248 nan 8.210 nan 0.000 0.399 10 E N 0.529 120.769 120.200 0.066 0.000 2.208 10 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 10 E C 1.651 178.298 176.600 0.078 0.000 0.988 10 E CA 0.728 57.168 56.400 0.065 0.000 0.828 10 E CB -0.063 29.660 29.700 0.039 0.000 0.763 10 E HN 0.483 nan 8.360 nan 0.000 0.478 11 D N 0.355 120.808 120.400 0.087 0.000 2.178 11 D HA -0.138 4.502 4.640 -0.000 0.000 0.202 11 D C 1.634 177.997 176.300 0.106 0.000 0.974 11 D CA 0.708 54.755 54.000 0.079 0.000 0.841 11 D CB -0.062 40.783 40.800 0.076 0.000 0.953 11 D HN 0.101 nan 8.370 nan 0.000 0.478 12 F N 1.655 121.604 119.950 -0.001 0.000 2.171 12 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 12 F C 2.206 178.005 175.800 -0.002 0.000 1.090 12 F CA 0.793 58.792 58.000 -0.002 0.000 1.293 12 F CB -0.270 38.730 39.000 -0.001 0.000 1.013 12 F HN -0.134 nan 8.300 nan 0.000 0.486 13 L N -0.112 121.163 121.223 0.086 0.000 2.083 13 L HA -0.249 4.091 4.340 -0.000 0.000 0.209 13 L C 2.210 179.040 176.870 -0.067 0.000 1.083 13 L CA 1.498 56.341 54.840 0.006 0.000 0.752 13 L CB -0.631 41.454 42.059 0.043 0.000 0.899 13 L HN 0.032 nan 8.230 nan 0.000 0.433 14 K N -0.524 119.843 120.400 -0.054 0.000 2.365 14 K HA 0.001 4.321 4.320 -0.000 0.000 0.199 14 K C 0.446 176.980 176.600 -0.111 0.000 1.045 14 K CA 0.464 56.714 56.287 -0.062 0.000 0.962 14 K CB 0.143 32.625 32.500 -0.031 0.000 0.759 14 K HN 0.098 nan 8.250 nan 0.000 0.469 15 V N 3.022 122.816 119.914 -0.200 0.000 2.180 15 V HA 0.059 4.179 4.120 -0.000 0.000 0.265 15 V C -0.987 174.900 176.094 -0.345 0.000 1.214 15 V CA -0.574 61.572 62.300 -0.256 0.000 1.130 15 V CB 0.128 31.777 31.823 -0.289 0.000 1.266 15 V HN 0.123 nan 8.190 nan 0.000 0.473 16 D N 3.665 123.935 120.400 -0.216 0.000 2.385 16 D HA 0.165 4.805 4.640 -0.000 0.000 0.260 16 D C 0.017 176.219 176.300 -0.163 0.000 1.326 16 D CA 0.378 54.267 54.000 -0.184 0.000 1.023 16 D CB 0.274 41.010 40.800 -0.105 0.000 1.083 16 D HN 0.399 nan 8.370 nan 0.000 0.517 17 L N 3.466 124.566 121.223 -0.205 0.000 2.313 17 L HA 0.410 4.750 4.340 -0.000 0.000 0.282 17 L C 0.681 177.510 176.870 -0.067 0.000 1.092 17 L CA -0.190 54.574 54.840 -0.126 0.000 0.831 17 L CB 0.551 42.536 42.059 -0.123 0.000 1.159 17 L HN 0.202 nan 8.230 nan 0.000 0.442 18 R N 2.332 122.804 120.500 -0.047 0.000 2.686 18 R HA 0.603 4.943 4.340 -0.000 0.000 0.283 18 R C -1.188 175.099 176.300 -0.021 0.000 0.978 18 R CA -0.876 55.207 56.100 -0.028 0.000 0.897 18 R CB 2.731 33.014 30.300 -0.029 0.000 1.192 18 R HN 0.269 nan 8.270 nan 0.000 0.457 19 V N 1.855 121.761 119.914 -0.014 0.000 2.567 19 V HA 0.738 4.858 4.120 -0.000 0.000 0.289 19 V C 0.090 176.175 176.094 -0.016 0.000 1.049 19 V CA -0.246 62.046 62.300 -0.014 0.000 0.969 19 V CB 1.388 33.205 31.823 -0.009 0.000 0.995 19 V HN 0.968 nan 8.190 nan 0.000 0.471 20 A N 4.634 127.443 122.820 -0.020 0.000 2.594 20 A HA 0.803 5.123 4.320 -0.000 0.000 0.291 20 A C -0.967 176.603 177.584 -0.023 0.000 1.105 20 A CA -0.946 51.079 52.037 -0.019 0.000 0.694 20 A CB 1.707 20.696 19.000 -0.019 0.000 1.291 20 A HN 0.716 nan 8.150 nan 0.000 0.410 21 K N 0.181 120.569 120.400 -0.020 0.000 2.156 21 K HA 0.629 4.949 4.320 -0.000 0.000 0.250 21 K C -1.155 175.432 176.600 -0.021 0.000 0.955 21 K CA -0.793 55.481 56.287 -0.022 0.000 0.855 21 K CB 2.243 34.732 32.500 -0.018 0.000 1.101 21 K HN 0.337 nan 8.250 nan 0.000 0.434 22 V N 4.441 124.340 119.914 -0.024 0.000 2.385 22 V HA 0.079 4.199 4.120 -0.000 0.000 0.269 22 V C 1.251 177.336 176.094 -0.015 0.000 1.043 22 V CA -0.187 62.100 62.300 -0.021 0.000 0.906 22 V CB 0.592 32.400 31.823 -0.026 0.000 0.995 22 V HN 0.717 nan 8.190 nan 0.000 0.467 23 L N 3.494 124.710 121.223 -0.011 0.000 2.095 23 L HA 0.092 4.432 4.340 -0.000 0.000 0.204 23 L C 1.063 177.929 176.870 -0.006 0.000 1.080 23 L CA 1.118 55.954 54.840 -0.008 0.000 0.759 23 L CB -0.058 41.997 42.059 -0.006 0.000 0.914 23 L HN 0.871 nan 8.230 nan 0.000 0.439 24 S N -2.007 113.690 115.700 -0.005 0.000 2.683 24 S HA 0.749 5.219 4.470 -0.000 0.000 0.269 24 S C -1.225 173.375 174.600 -0.000 0.000 1.165 24 S CA -0.470 57.729 58.200 -0.002 0.000 0.840 24 S CB 1.877 65.077 63.200 -0.000 0.000 1.169 24 S HN 0.074 nan 8.310 nan 0.000 0.490 25 A N 0.200 123.022 122.820 0.003 0.000 2.398 25 A HA 0.767 5.087 4.320 -0.000 0.000 0.301 25 A C -0.954 176.634 177.584 0.007 0.000 1.041 25 A CA -0.645 51.395 52.037 0.006 0.000 0.711 25 A CB 1.203 20.209 19.000 0.009 0.000 1.240 25 A HN 0.729 nan 8.150 nan 0.000 0.420 26 E N 2.024 122.228 120.200 0.008 0.000 2.249 26 E HA 0.448 4.798 4.350 -0.000 0.000 0.280 26 E C -0.244 176.362 176.600 0.010 0.000 1.016 26 E CA -0.769 55.636 56.400 0.008 0.000 0.830 26 E CB 1.355 31.059 29.700 0.007 0.000 1.081 26 E HN 0.626 nan 8.360 nan 0.000 0.395 27 R N 1.191 121.697 120.500 0.009 0.000 2.711 27 R HA 0.584 4.924 4.340 -0.000 0.000 0.284 27 R C -0.965 175.341 176.300 0.009 0.000 0.968 27 R CA -0.789 55.317 56.100 0.010 0.000 0.924 27 R CB 0.734 31.041 30.300 0.011 0.000 1.162 27 R HN 0.216 nan 8.270 nan 0.000 0.465 28 V N 1.160 121.079 119.914 0.009 0.000 2.732 28 V HA 0.277 4.397 4.120 -0.000 0.000 0.310 28 V C 0.302 176.400 176.094 0.006 0.000 1.053 28 V CA -1.023 61.281 62.300 0.007 0.000 0.957 28 V CB 1.830 33.657 31.823 0.007 0.000 1.018 28 V HN 0.699 nan 8.190 nan 0.000 0.452 29 E N 2.359 122.561 120.200 0.004 0.000 2.220 29 E HA 0.399 4.749 4.350 -0.000 0.000 0.272 29 E C 1.113 177.714 176.600 0.002 0.000 1.099 29 E CA 0.848 57.250 56.400 0.003 0.000 0.907 29 E CB 0.434 30.135 29.700 0.002 0.000 1.022 29 E HN 1.025 nan 8.360 nan 0.000 0.428 30 G N 3.385 112.186 108.800 0.003 0.000 2.579 30 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.222 30 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.222 30 G C 0.480 175.381 174.900 0.002 0.000 1.201 30 G CA 0.086 45.187 45.100 0.001 0.000 0.710 30 G HN 0.718 nan 8.290 nan 0.000 0.516 31 S N 1.947 117.648 115.700 0.002 0.000 2.525 31 S HA 0.498 4.968 4.470 -0.000 0.000 0.285 31 S C 0.222 174.826 174.600 0.007 0.000 1.283 31 S CA 0.422 58.623 58.200 0.002 0.000 1.072 31 S CB 1.320 64.521 63.200 0.002 0.000 0.867 31 S HN 0.677 nan 8.310 nan 0.000 0.492 32 E N 1.870 122.074 120.200 0.007 0.000 2.369 32 E HA 0.225 4.575 4.350 -0.000 0.000 0.255 32 E C -0.146 176.464 176.600 0.018 0.000 1.172 32 E CA -0.795 55.612 56.400 0.013 0.000 0.932 32 E CB 0.277 29.984 29.700 0.011 0.000 1.040 32 E HN 0.664 nan 8.360 nan 0.000 0.454 33 K N 0.536 120.951 120.400 0.025 0.000 3.150 33 K HA -0.195 4.125 4.320 -0.000 0.000 0.267 33 K C -0.354 176.263 176.600 0.029 0.000 1.028 33 K CA 0.104 56.410 56.287 0.033 0.000 0.753 33 K CB -1.692 30.827 32.500 0.032 0.000 1.288 33 K HN 0.268 nan 8.250 nan 0.000 0.473 34 L N -1.996 119.243 121.223 0.026 0.000 2.934 34 L HA 0.269 4.609 4.340 -0.000 0.000 0.233 34 L C 0.268 177.152 176.870 0.023 0.000 1.358 34 L CA 0.235 55.088 54.840 0.022 0.000 1.233 34 L CB -0.023 42.047 42.059 0.017 0.000 1.594 34 L HN 0.145 nan 8.230 nan 0.000 0.439 35 L N 1.183 122.423 121.223 0.028 0.000 2.648 35 L HA 0.274 4.614 4.340 -0.000 0.000 0.238 35 L C 0.399 177.281 176.870 0.020 0.000 1.316 35 L CA 0.014 54.871 54.840 0.027 0.000 1.241 35 L CB -0.372 41.709 42.059 0.038 0.000 1.499 35 L HN 0.406 nan 8.230 nan 0.000 0.411 36 K N 2.641 123.051 120.400 0.016 0.000 2.083 36 K HA 0.268 4.588 4.320 -0.000 0.000 0.246 36 K C -0.350 176.255 176.600 0.008 0.000 1.160 36 K CA -0.109 56.185 56.287 0.012 0.000 1.060 36 K CB 0.115 32.622 32.500 0.011 0.000 1.417 36 K HN 0.426 nan 8.250 nan 0.000 0.329 37 L N 2.421 123.647 121.223 0.005 0.000 2.410 37 L HA 0.065 4.405 4.340 -0.000 0.000 0.273 37 L C 0.875 177.743 176.870 -0.003 0.000 1.152 37 L CA -0.252 54.587 54.840 -0.001 0.000 0.855 37 L CB 0.361 42.416 42.059 -0.006 0.000 1.129 37 L HN 0.473 nan 8.230 nan 0.000 0.463 38 T N 1.998 116.549 114.554 -0.004 0.000 2.997 38 T HA 0.457 4.807 4.350 -0.000 0.000 0.311 38 T C -0.064 174.631 174.700 -0.008 0.000 1.079 38 T CA -0.679 61.418 62.100 -0.005 0.000 0.982 38 T CB -0.302 68.564 68.868 -0.004 0.000 1.032 38 T HN 0.289 nan 8.240 nan 0.000 0.581 39 L N 3.492 124.709 121.223 -0.010 0.000 2.331 39 L HA 0.341 4.681 4.340 -0.000 0.000 0.278 39 L C 0.745 177.609 176.870 -0.012 0.000 1.106 39 L CA -0.631 54.201 54.840 -0.013 0.000 0.824 39 L CB 0.797 42.847 42.059 -0.015 0.000 1.142 39 L HN 0.746 nan 8.230 nan 0.000 0.443 40 S N 4.131 119.824 115.700 -0.012 0.000 2.543 40 S HA 0.405 4.875 4.470 -0.000 0.000 0.299 40 S C -0.115 174.478 174.600 -0.012 0.000 1.125 40 S CA -0.732 57.462 58.200 -0.011 0.000 1.098 40 S CB 0.132 63.326 63.200 -0.010 0.000 1.063 40 S HN 0.510 nan 8.310 nan 0.000 0.493 41 L N 4.070 125.286 121.223 -0.012 0.000 2.391 41 L HA 0.342 4.682 4.340 -0.000 0.000 0.249 41 L C 1.570 178.434 176.870 -0.010 0.000 1.308 41 L CA 0.194 55.026 54.840 -0.012 0.000 1.209 41 L CB -1.154 40.897 42.059 -0.014 0.000 1.401 41 L HN 1.099 nan 8.230 nan 0.000 0.416 42 G N 1.249 110.044 108.800 -0.009 0.000 3.181 42 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.322 42 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.322 42 G C 0.732 175.628 174.900 -0.007 0.000 1.246 42 G CA 0.495 45.591 45.100 -0.007 0.000 0.989 42 G HN 0.501 nan 8.290 nan 0.000 0.607 43 D N 1.988 122.384 120.400 -0.006 0.000 2.388 43 D HA 0.137 4.777 4.640 -0.000 0.000 0.208 43 D C 0.693 176.989 176.300 -0.006 0.000 1.035 43 D CA 0.444 54.441 54.000 -0.006 0.000 0.875 43 D CB 0.437 41.234 40.800 -0.005 0.000 0.984 43 D HN 0.634 nan 8.370 nan 0.000 0.508 44 E N 1.646 121.842 120.200 -0.007 0.000 2.200 44 E HA 0.241 4.591 4.350 -0.000 0.000 0.283 44 E C -0.466 176.129 176.600 -0.008 0.000 1.015 44 E CA -0.078 56.318 56.400 -0.008 0.000 0.819 44 E CB 1.441 31.136 29.700 -0.009 0.000 1.081 44 E HN 0.055 nan 8.360 nan 0.000 0.397 45 E N 3.342 123.537 120.200 -0.007 0.000 2.109 45 E HA 0.279 4.629 4.350 -0.000 0.000 0.278 45 E C -0.569 176.027 176.600 -0.007 0.000 0.954 45 E CA -0.347 56.049 56.400 -0.007 0.000 0.779 45 E CB 1.183 30.880 29.700 -0.005 0.000 1.093 45 E HN 0.169 nan 8.360 nan 0.000 0.401 46 R N 1.305 121.801 120.500 -0.008 0.000 2.599 46 R HA 0.338 4.678 4.340 -0.000 0.000 0.295 46 R C -0.615 175.682 176.300 -0.006 0.000 0.963 46 R CA -0.723 55.372 56.100 -0.007 0.000 0.883 46 R CB 1.846 32.140 30.300 -0.010 0.000 1.171 46 R HN 0.453 nan 8.270 nan 0.000 0.450 47 T N -0.788 113.764 114.554 -0.003 0.000 2.767 47 T HA 0.543 4.893 4.350 -0.000 0.000 0.288 47 T C -0.071 174.630 174.700 0.000 0.000 0.963 47 T CA -0.677 61.422 62.100 -0.001 0.000 1.019 47 T CB 1.230 70.099 68.868 0.002 0.000 0.923 47 T HN 0.160 nan 8.240 nan 0.000 0.468 48 V N 3.517 123.431 119.914 0.001 0.000 2.638 48 V HA 0.400 4.520 4.120 -0.000 0.000 0.306 48 V C -0.116 175.982 176.094 0.008 0.000 1.052 48 V CA -1.035 61.267 62.300 0.003 0.000 0.885 48 V CB 2.182 34.004 31.823 -0.002 0.000 0.999 48 V HN 0.899 nan 8.190 nan 0.000 0.424 49 V N 3.915 123.837 119.914 0.013 0.000 2.432 49 V HA 0.685 4.805 4.120 -0.000 0.000 0.271 49 V C 0.619 176.726 176.094 0.022 0.000 1.046 49 V CA -0.124 62.187 62.300 0.019 0.000 0.945 49 V CB 1.143 32.980 31.823 0.024 0.000 0.992 49 V HN 1.007 nan 8.190 nan 0.000 0.471 50 A N 4.028 126.862 122.820 0.024 0.000 2.324 50 A HA 0.821 5.141 4.320 -0.000 0.000 0.330 50 A C 0.927 178.536 177.584 0.042 0.000 1.165 50 A CA 0.123 52.178 52.037 0.031 0.000 0.813 50 A CB 1.410 20.426 19.000 0.027 0.000 1.197 50 A HN 0.872 nan 8.150 nan 0.000 0.484 51 G N 0.476 109.306 108.800 0.049 0.000 2.561 51 G HA2 0.366 4.326 3.960 -0.000 0.000 0.208 51 G HA3 0.366 4.326 3.960 -0.000 0.000 0.208 51 G C 0.421 175.366 174.900 0.074 0.000 1.510 51 G CA 0.230 45.362 45.100 0.053 0.000 0.941 51 G HN 1.186 nan 8.290 nan 0.000 0.478 52 I N -0.125 120.502 120.570 0.095 0.000 8.444 52 I HA -0.179 3.991 4.170 -0.000 0.000 0.126 52 I C 0.599 176.786 176.117 0.115 0.000 1.836 52 I CA -0.015 61.370 61.300 0.143 0.000 2.074 52 I CB -0.745 37.374 38.000 0.198 0.000 3.795 52 I HN 0.469 nan 8.210 nan 0.000 0.181 53 A N 7.141 130.018 122.820 0.094 0.000 3.030 53 A HA 0.282 4.602 4.320 -0.000 0.000 0.273 53 A C 1.337 178.967 177.584 0.076 0.000 1.841 53 A CA 0.485 52.558 52.037 0.060 0.000 1.479 53 A CB -0.407 18.605 19.000 0.020 0.000 1.048 53 A HN 0.855 nan 8.150 nan 0.000 0.612 54 K N -1.161 119.291 120.400 0.087 0.000 3.445 54 K HA -0.319 4.001 4.320 -0.000 0.000 0.316 54 K C 0.783 177.445 176.600 0.103 0.000 1.278 54 K CA 1.547 57.882 56.287 0.080 0.000 0.976 54 K CB -1.632 30.898 32.500 0.050 0.000 1.238 54 K HN 0.722 nan 8.250 nan 0.000 0.430 55 Y N 0.191 120.451 120.300 -0.066 0.000 2.274 55 Y HA -0.110 4.440 4.550 -0.000 0.000 0.290 55 Y C 0.354 176.021 175.900 -0.389 0.000 1.145 55 Y CA 1.225 59.188 58.100 -0.229 0.000 1.203 55 Y CB 0.178 38.486 38.460 -0.254 0.000 0.984 55 Y HN 0.147 nan 8.280 nan 0.000 0.533 56 Y N 0.108 120.421 120.300 0.020 0.000 2.326 56 Y HA 0.290 4.840 4.550 0.000 0.000 0.329 56 Y C 0.350 176.237 175.900 -0.022 0.000 0.973 56 Y CA -1.237 56.818 58.100 -0.074 0.000 1.162 56 Y CB 0.952 39.361 38.460 -0.084 0.000 1.147 56 Y HN -0.168 nan 8.280 nan 0.000 0.456 57 T N 1.249 115.868 114.554 0.107 0.000 2.930 57 T HA 0.051 4.401 4.350 -0.000 0.000 0.306 57 T C -1.598 173.142 174.700 0.066 0.000 1.045 57 T CA -1.518 60.623 62.100 0.068 0.000 1.134 57 T CB 1.252 70.142 68.868 0.038 0.000 0.961 57 T HN 0.441 nan 8.240 nan 0.000 0.545 58 P HA -0.169 nan 4.420 nan 0.000 0.218 58 P C 1.077 178.390 177.300 0.022 0.000 1.146 58 P CA 1.256 64.376 63.100 0.033 0.000 0.813 58 P CB 0.273 31.989 31.700 0.027 0.000 0.778 59 E N 0.254 120.467 120.200 0.022 0.000 2.015 59 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 59 E C 2.172 178.779 176.600 0.012 0.000 0.991 59 E CA 1.005 57.413 56.400 0.014 0.000 0.802 59 E CB -0.461 29.247 29.700 0.013 0.000 0.759 59 E HN 0.164 nan 8.360 nan 0.000 0.447 60 E N 1.193 121.405 120.200 0.021 0.000 2.219 60 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 60 E C 1.906 178.505 176.600 -0.003 0.000 0.998 60 E CA 0.831 57.242 56.400 0.019 0.000 0.818 60 E CB -0.185 29.545 29.700 0.050 0.000 0.741 60 E HN 0.214 nan 8.360 nan 0.000 0.477 61 L N -0.437 120.784 121.223 -0.004 0.000 2.201 61 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 61 L C 0.550 177.400 176.870 -0.033 0.000 1.105 61 L CA -0.010 54.807 54.840 -0.038 0.000 0.775 61 L CB -0.146 41.897 42.059 -0.026 0.000 0.913 61 L HN -0.075 nan 8.230 nan 0.000 0.440 62 V N 0.857 120.761 119.914 -0.016 0.000 2.585 62 V HA 0.209 4.329 4.120 -0.000 0.000 0.296 62 V C 1.365 177.448 176.094 -0.018 0.000 1.035 62 V CA 1.064 63.355 62.300 -0.015 0.000 1.084 62 V CB 0.509 32.328 31.823 -0.007 0.000 0.953 62 V HN 0.624 nan 8.190 nan 0.000 0.483 63 G N 3.783 112.571 108.800 -0.020 0.000 2.267 63 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 63 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 63 G C 0.516 175.399 174.900 -0.027 0.000 0.998 63 G CA 0.487 45.576 45.100 -0.020 0.000 0.620 63 G HN 0.739 nan 8.290 nan 0.000 0.529 64 K N 1.477 121.854 120.400 -0.038 0.000 2.368 64 K HA 0.356 4.676 4.320 -0.000 0.000 0.282 64 K C 0.089 176.658 176.600 -0.052 0.000 1.035 64 K CA -0.182 56.073 56.287 -0.055 0.000 0.973 64 K CB 0.148 32.596 32.500 -0.086 0.000 0.957 64 K HN 0.260 nan 8.250 nan 0.000 0.474 65 K N 5.571 125.942 120.400 -0.047 0.000 2.284 65 K HA 0.271 4.591 4.320 -0.000 0.000 0.287 65 K C -0.352 176.218 176.600 -0.049 0.000 1.081 65 K CA -0.142 56.121 56.287 -0.040 0.000 0.910 65 K CB 0.596 33.079 32.500 -0.028 0.000 1.088 65 K HN 0.454 nan 8.250 nan 0.000 0.478 66 I N 1.629 122.170 120.570 -0.049 0.000 2.750 66 I HA 0.295 4.465 4.170 -0.000 0.000 0.308 66 I C -0.194 175.902 176.117 -0.036 0.000 1.016 66 I CA -1.545 59.723 61.300 -0.054 0.000 1.098 66 I CB 2.013 39.973 38.000 -0.066 0.000 1.279 66 I HN 0.143 nan 8.210 nan 0.000 0.454 67 V N 5.263 125.158 119.914 -0.031 0.000 2.333 67 V HA 0.371 4.491 4.120 -0.000 0.000 0.274 67 V C -0.230 175.850 176.094 -0.024 0.000 1.028 67 V CA -0.214 62.073 62.300 -0.021 0.000 0.851 67 V CB 0.840 32.657 31.823 -0.011 0.000 1.000 67 V HN 0.358 nan 8.190 nan 0.000 0.456 68 I N 4.771 125.325 120.570 -0.026 0.000 2.569 68 I HA 0.397 4.567 4.170 -0.000 0.000 0.296 68 I C -0.040 176.055 176.117 -0.037 0.000 1.028 68 I CA -0.666 60.617 61.300 -0.028 0.000 1.082 68 I CB 2.173 40.157 38.000 -0.025 0.000 1.264 68 I HN 0.233 nan 8.210 nan 0.000 0.429 69 V N 5.991 125.881 119.914 -0.040 0.000 2.352 69 V HA 0.191 4.311 4.120 -0.000 0.000 0.253 69 V C 1.335 177.399 176.094 -0.049 0.000 1.083 69 V CA 0.186 62.452 62.300 -0.057 0.000 0.993 69 V CB -0.024 31.764 31.823 -0.059 0.000 1.111 69 V HN 1.028 nan 8.190 nan 0.000 0.490 70 A N 5.416 128.206 122.820 -0.051 0.000 1.859 70 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 70 A C 1.921 179.481 177.584 -0.040 0.000 1.209 70 A CA 2.319 54.331 52.037 -0.041 0.000 0.639 70 A CB -0.521 18.454 19.000 -0.041 0.000 0.835 70 A HN 0.894 nan 8.150 nan 0.000 0.450 71 N N 0.523 119.194 118.700 -0.048 0.000 2.434 71 N HA -0.012 4.728 4.740 -0.000 0.000 0.196 71 N C 1.231 176.716 175.510 -0.042 0.000 1.183 71 N CA 0.298 53.322 53.050 -0.043 0.000 0.849 71 N CB -0.275 38.183 38.487 -0.048 0.000 0.992 71 N HN 0.420 nan 8.380 nan 0.000 0.460 72 L N -0.076 121.122 121.223 -0.042 0.000 1.943 72 L HA 0.064 4.404 4.340 -0.000 0.000 0.215 72 L C 0.267 177.119 176.870 -0.030 0.000 1.074 72 L CA 1.797 56.615 54.840 -0.037 0.000 0.759 72 L CB -0.508 41.531 42.059 -0.033 0.000 0.888 72 L HN 0.221 nan 8.230 nan 0.000 0.433 73 K N -1.581 118.803 120.400 -0.026 0.000 2.543 73 K HA 0.250 4.569 4.320 -0.000 0.000 0.255 73 K C -1.939 174.649 176.600 -0.019 0.000 0.934 73 K CA -1.208 55.065 56.287 -0.024 0.000 0.810 73 K CB 2.699 35.185 32.500 -0.023 0.000 1.315 73 K HN -0.113 nan 8.250 nan 0.000 0.433 74 P HA -0.043 nan 4.420 nan 0.000 0.220 74 P C -0.393 176.901 177.300 -0.010 0.000 1.152 74 P CA 0.798 63.890 63.100 -0.014 0.000 0.812 74 P CB 0.721 32.413 31.700 -0.014 0.000 0.792 75 R N -1.576 118.917 120.500 -0.012 0.000 2.781 75 R HA 0.493 4.833 4.340 -0.000 0.000 0.269 75 R C -0.305 175.987 176.300 -0.013 0.000 1.025 75 R CA -0.865 55.231 56.100 -0.006 0.000 0.914 75 R CB 1.901 32.199 30.300 -0.003 0.000 1.236 75 R HN -0.200 nan 8.270 nan 0.000 0.465 76 K N 1.232 121.628 120.400 -0.006 0.000 2.168 76 K HA 0.283 4.603 4.320 -0.000 0.000 0.239 76 K C 1.508 178.074 176.600 -0.057 0.000 0.999 76 K CA -0.743 55.531 56.287 -0.023 0.000 0.900 76 K CB 0.918 33.424 32.500 0.010 0.000 1.111 76 K HN 0.473 nan 8.250 nan 0.000 0.452 77 I N -1.115 119.365 120.570 -0.149 0.000 2.248 77 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 77 I C 0.663 176.620 176.117 -0.267 0.000 1.107 77 I CA 1.774 62.904 61.300 -0.285 0.000 1.373 77 I CB -0.792 36.899 38.000 -0.515 0.000 1.055 77 I HN 0.399 nan 8.210 nan 0.000 0.418 78 F N 2.204 122.154 119.950 -0.000 0.000 2.611 78 F HA 0.534 5.061 4.527 0.000 0.000 0.321 78 F C 1.733 177.534 175.800 0.000 0.000 1.208 78 F CA 0.014 58.014 58.000 0.000 0.000 1.249 78 F CB 0.019 39.019 39.000 0.001 0.000 1.514 78 F HN 0.381 nan 8.300 nan 0.000 0.561 79 G N 1.745 110.626 108.800 0.135 0.000 2.677 79 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.321 79 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.321 79 G C 0.343 175.283 174.900 0.067 0.000 1.181 79 G CA 0.059 45.209 45.100 0.083 0.000 0.965 79 G HN 0.517 nan 8.290 nan 0.000 0.548 80 I N 0.350 120.961 120.570 0.069 0.000 8.240 80 I HA -0.171 3.999 4.170 -0.000 0.000 0.126 80 I C 0.310 176.447 176.117 0.033 0.000 1.791 80 I CA 0.785 62.117 61.300 0.053 0.000 2.143 80 I CB -0.589 37.451 38.000 0.066 0.000 3.682 80 I HN 0.621 nan 8.210 nan 0.000 0.201 81 E N 5.701 125.916 120.200 0.025 0.000 2.175 81 E HA 0.114 4.464 4.350 -0.000 0.000 0.247 81 E C 0.218 176.825 176.600 0.013 0.000 1.259 81 E CA 0.395 56.804 56.400 0.016 0.000 0.969 81 E CB 0.083 29.791 29.700 0.013 0.000 1.051 81 E HN 0.566 nan 8.360 nan 0.000 0.448 82 S N 2.467 118.173 115.700 0.010 0.000 2.216 82 S HA 0.139 4.609 4.470 -0.000 0.000 0.156 82 S C -0.157 174.442 174.600 -0.002 0.000 1.665 82 S CA -0.911 57.293 58.200 0.005 0.000 1.262 82 S CB 0.651 63.857 63.200 0.010 0.000 1.207 82 S HN 0.360 nan 8.310 nan 0.000 0.427 83 Q N 1.993 121.790 119.800 -0.004 0.000 3.026 83 Q HA 0.509 4.848 4.340 -0.000 0.000 0.258 83 Q C 0.460 176.452 176.000 -0.013 0.000 1.388 83 Q CA 0.155 55.953 55.803 -0.009 0.000 1.000 83 Q CB -0.039 28.694 28.738 -0.009 0.000 1.634 83 Q HN 1.045 nan 8.270 nan 0.000 0.571 84 G N 1.488 110.279 108.800 -0.015 0.000 2.841 84 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.684 84 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.684 84 G C -1.083 173.808 174.900 -0.015 0.000 1.273 84 G CA -1.081 44.007 45.100 -0.019 0.000 0.811 84 G HN 0.239 nan 8.290 nan 0.000 0.631 85 M N 2.766 122.355 119.600 -0.017 0.000 2.108 85 M HA 0.476 4.955 4.480 -0.000 0.000 0.354 85 M C 0.410 176.703 176.300 -0.012 0.000 1.229 85 M CA -1.019 54.275 55.300 -0.011 0.000 1.081 85 M CB 0.391 32.984 32.600 -0.011 0.000 1.606 85 M HN 0.447 nan 8.290 nan 0.000 0.467 86 I N 6.360 126.926 120.570 -0.007 0.000 2.363 86 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 86 I C -0.083 176.032 176.117 -0.002 0.000 1.075 86 I CA -0.419 60.876 61.300 -0.009 0.000 1.333 86 I CB 0.274 38.268 38.000 -0.011 0.000 1.415 86 I HN 0.510 nan 8.210 nan 0.000 0.502 87 L N 6.804 128.024 121.223 -0.004 0.000 2.410 87 L HA 0.390 4.730 4.340 -0.000 0.000 0.273 87 L C 0.477 177.354 176.870 0.011 0.000 1.144 87 L CA 0.002 54.846 54.840 0.005 0.000 0.863 87 L CB 0.437 42.499 42.059 0.004 0.000 1.140 87 L HN 0.691 nan 8.230 nan 0.000 0.463 88 A N 3.253 126.090 122.820 0.027 0.000 2.356 88 A HA 0.760 5.080 4.320 -0.000 0.000 0.310 88 A C -0.153 177.466 177.584 0.059 0.000 1.075 88 A CA -0.606 51.459 52.037 0.047 0.000 0.746 88 A CB 1.473 20.512 19.000 0.064 0.000 1.221 88 A HN 0.749 nan 8.150 nan 0.000 0.443 89 A N 2.646 125.510 122.820 0.074 0.000 2.444 89 A HA 0.505 4.825 4.320 -0.000 0.000 0.287 89 A C 0.795 178.426 177.584 0.078 0.000 1.195 89 A CA 0.272 52.352 52.037 0.072 0.000 0.858 89 A CB -0.723 18.324 19.000 0.079 0.000 1.117 89 A HN 1.711 nan 8.150 nan 0.000 0.521 90 S N 3.553 119.286 115.700 0.054 0.000 2.429 90 S HA 0.251 4.721 4.470 -0.000 0.000 0.292 90 S C -0.237 174.381 174.600 0.030 0.000 1.183 90 S CA -0.713 57.511 58.200 0.040 0.000 1.088 90 S CB 0.365 63.582 63.200 0.028 0.000 1.018 90 S HN 0.644 nan 8.310 nan 0.000 0.511 91 D N 3.165 123.578 120.400 0.021 0.000 2.453 91 D HA 0.326 4.966 4.640 -0.000 0.000 0.282 91 D C 1.822 178.111 176.300 -0.018 0.000 1.222 91 D CA -0.192 53.810 54.000 0.004 0.000 1.079 91 D CB -0.327 40.468 40.800 -0.009 0.000 1.128 91 D HN 0.549 nan 8.370 nan 0.000 0.568 92 G N -0.444 108.338 108.800 -0.030 0.000 2.469 92 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 92 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 92 G C 0.784 175.656 174.900 -0.047 0.000 1.150 92 G CA 1.711 46.790 45.100 -0.034 0.000 0.763 92 G HN 0.541 nan 8.290 nan 0.000 0.561 93 E N -1.874 118.279 120.200 -0.077 0.000 2.629 93 E HA 0.125 4.475 4.350 -0.000 0.000 0.203 93 E C 0.160 176.680 176.600 -0.133 0.000 0.939 93 E CA -0.480 55.868 56.400 -0.087 0.000 1.439 93 E CB -0.189 29.459 29.700 -0.086 0.000 1.490 93 E HN 0.185 nan 8.360 nan 0.000 0.804 94 N N 1.036 119.616 118.700 -0.201 0.000 2.489 94 N HA 0.467 5.207 4.740 -0.000 0.000 0.284 94 N C -0.790 174.654 175.510 -0.110 0.000 1.158 94 N CA -0.379 52.470 53.050 -0.335 0.000 0.965 94 N CB 1.375 39.357 38.487 -0.842 0.000 1.195 94 N HN 0.049 nan 8.380 nan 0.000 0.506 95 L N 1.267 122.507 121.223 0.028 0.000 2.316 95 L HA 0.321 4.661 4.340 -0.000 0.000 0.280 95 L C 0.236 177.379 176.870 0.454 0.000 1.006 95 L CA -0.619 54.337 54.840 0.193 0.000 0.836 95 L CB 1.151 43.309 42.059 0.165 0.000 1.221 95 L HN 0.530 nan 8.230 nan 0.000 0.418 96 S N 2.269 118.207 115.700 0.396 0.000 2.617 96 S HA 0.678 5.148 4.470 -0.000 0.000 0.283 96 S C -0.210 174.517 174.600 0.212 0.000 1.189 96 S CA -0.832 57.668 58.200 0.500 0.000 1.036 96 S CB 2.154 65.582 63.200 0.380 0.000 1.014 96 S HN 0.199 nan 8.310 nan 0.000 0.522 97 V N 2.571 122.476 119.914 -0.015 0.000 2.509 97 V HA 0.317 4.437 4.120 -0.000 0.000 0.284 97 V C 0.202 176.239 176.094 -0.094 0.000 1.047 97 V CA -0.770 61.424 62.300 -0.176 0.000 0.952 97 V CB 0.944 32.477 31.823 -0.484 0.000 0.988 97 V HN 0.822 nan 8.190 nan 0.000 0.469 98 I N 4.961 125.497 120.570 -0.058 0.000 2.379 98 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 98 I C -0.506 175.582 176.117 -0.049 0.000 1.063 98 I CA 0.087 61.369 61.300 -0.031 0.000 1.351 98 I CB 0.972 38.966 38.000 -0.010 0.000 1.410 98 I HN 0.295 nan 8.210 nan 0.000 0.505 99 V N 7.535 127.424 119.914 -0.040 0.000 2.841 99 V HA 0.438 4.558 4.120 -0.000 0.000 0.310 99 V C -2.048 174.034 176.094 -0.020 0.000 1.090 99 V CA -1.295 60.980 62.300 -0.042 0.000 0.930 99 V CB 2.071 33.857 31.823 -0.062 0.000 1.014 99 V HN 0.645 nan 8.190 nan 0.000 0.425 100 P HA 0.372 nan 4.420 nan 0.000 0.277 100 P C -0.327 176.969 177.300 -0.006 0.000 1.240 100 P CA -0.209 62.887 63.100 -0.006 0.000 0.798 100 P CB 1.503 33.201 31.700 -0.004 0.000 0.979 101 D N 0.588 120.988 120.400 -0.001 0.000 2.083 101 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 101 D C 1.091 177.390 176.300 -0.001 0.000 0.980 101 D CA 1.395 55.395 54.000 0.000 0.000 0.851 101 D CB -0.120 40.682 40.800 0.003 0.000 0.997 101 D HN 0.364 nan 8.370 nan 0.000 0.449 102 R N 0.861 121.360 120.500 -0.000 0.000 2.531 102 R HA 0.228 4.568 4.340 -0.000 0.000 0.260 102 R C -0.277 176.022 176.300 -0.002 0.000 1.144 102 R CA -0.605 55.494 56.100 -0.001 0.000 1.171 102 R CB 0.332 30.632 30.300 0.000 0.000 1.199 102 R HN 0.161 nan 8.270 nan 0.000 0.594 103 D N 1.360 121.758 120.400 -0.003 0.000 2.451 103 D HA 0.043 4.683 4.640 -0.000 0.000 0.254 103 D C -0.476 175.822 176.300 -0.003 0.000 1.204 103 D CA 0.625 54.623 54.000 -0.004 0.000 0.896 103 D CB 0.758 41.556 40.800 -0.003 0.000 1.136 103 D HN 0.009 nan 8.370 nan 0.000 0.499 104 V N 3.349 123.260 119.914 -0.004 0.000 2.628 104 V HA 0.250 4.370 4.120 -0.000 0.000 0.306 104 V C 0.462 176.554 176.094 -0.004 0.000 1.045 104 V CA -0.954 61.344 62.300 -0.003 0.000 0.905 104 V CB 2.394 34.215 31.823 -0.003 0.000 0.997 104 V HN 0.305 nan 8.190 nan 0.000 0.436 105 K N 1.733 122.131 120.400 -0.003 0.000 2.090 105 K HA 0.453 4.773 4.320 -0.000 0.000 0.250 105 K C -0.102 176.495 176.600 -0.005 0.000 1.004 105 K CA -0.630 55.655 56.287 -0.004 0.000 0.919 105 K CB 1.146 33.645 32.500 -0.002 0.000 1.045 105 K HN 0.664 nan 8.250 nan 0.000 0.471 106 E N -0.181 120.015 120.200 -0.006 0.000 2.404 106 E HA 0.044 4.394 4.350 -0.000 0.000 0.261 106 E C 0.648 177.244 176.600 -0.007 0.000 1.074 106 E CA 0.465 56.860 56.400 -0.008 0.000 0.917 106 E CB 0.328 30.023 29.700 -0.008 0.000 0.965 106 E HN 0.813 nan 8.360 nan 0.000 0.433 107 G N 1.362 110.156 108.800 -0.009 0.000 2.203 107 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.263 107 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.263 107 G C 0.305 175.202 174.900 -0.006 0.000 1.012 107 G CA 0.122 45.216 45.100 -0.009 0.000 0.749 107 G HN 0.739 nan 8.290 nan 0.000 0.512 108 A N 0.174 122.992 122.820 -0.004 0.000 2.515 108 A HA 0.480 4.800 4.320 -0.000 0.000 0.263 108 A C 0.846 178.433 177.584 0.005 0.000 1.096 108 A CA 0.481 52.520 52.037 0.002 0.000 0.769 108 A CB 0.156 19.158 19.000 0.004 0.000 1.040 108 A HN 0.504 nan 8.150 nan 0.000 0.505 109 K N 3.707 124.113 120.400 0.011 0.000 2.338 109 K HA 0.270 4.590 4.320 -0.000 0.000 0.290 109 K C -0.596 176.029 176.600 0.043 0.000 1.069 109 K CA 0.057 56.355 56.287 0.017 0.000 0.941 109 K CB 0.473 32.985 32.500 0.019 0.000 1.023 109 K HN 0.628 nan 8.250 nan 0.000 0.477 110 L N 2.865 124.120 121.223 0.053 0.000 2.410 110 L HA 0.118 4.458 4.340 -0.000 0.000 0.273 110 L C 0.654 177.646 176.870 0.204 0.000 1.152 110 L CA 0.129 55.032 54.840 0.106 0.000 0.855 110 L CB 0.353 42.480 42.059 0.113 0.000 1.129 110 L HN 0.790 nan 8.230 nan 0.000 0.463 111 S N 0.000 115.797 115.700 0.162 0.000 2.498 111 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 111 S CA 0.000 58.285 58.200 0.141 0.000 1.107 111 S CB 0.000 63.260 63.200 0.100 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517