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 2cfx_1_G DATA FIRST_RESID 1 DATA SEQUENCE MKLDQIDLNI IEELKKDSRL SMRELGRKIK LSPPSVTERV RQLESFGIIK DATA SEQUENCE QYTLEVDQKK LGLPVSCIVE ATVKNADYER FKSYIQTLPN IEFCYRIAGA DATA SEQUENCE ACYMLKINAE SLEAVEDFIN KTSPYAQTVT HVIFSEIDTK 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 0.000 176.164 176.300 -0.226 0.000 1.140 1 M CA 0.000 55.031 55.300 -0.449 0.000 0.988 1 M CB 0.000 31.883 32.600 -1.195 0.000 1.302 2 K N 3.654 123.956 120.400 -0.164 0.000 2.273 2 K HA 0.586 4.906 4.320 0.000 0.000 0.287 2 K C -0.754 175.779 176.600 -0.113 0.000 1.089 2 K CA -0.395 55.830 56.287 -0.103 0.000 0.909 2 K CB 0.247 32.708 32.500 -0.066 0.000 1.123 2 K HN 0.530 nan 8.250 nan 0.000 0.473 3 L N 2.297 123.463 121.223 -0.096 0.000 2.479 3 L HA 0.316 4.656 4.340 0.000 0.000 0.270 3 L C 0.805 177.642 176.870 -0.056 0.000 1.236 3 L CA 0.768 55.561 54.840 -0.078 0.000 0.823 3 L CB 0.816 42.840 42.059 -0.058 0.000 1.098 3 L HN 1.011 nan 8.230 nan 0.000 0.500 4 D N -1.665 118.707 120.400 -0.046 0.000 2.752 4 D HA 0.219 4.859 4.640 0.000 0.000 0.313 4 D C 0.200 176.484 176.300 -0.026 0.000 1.225 4 D CA -0.628 53.352 54.000 -0.034 0.000 0.976 4 D CB 0.381 41.162 40.800 -0.033 0.000 1.443 4 D HN 0.232 nan 8.370 nan 0.000 0.515 5 Q N -0.285 119.503 119.800 -0.021 0.000 2.124 5 Q HA 0.042 4.382 4.340 0.000 0.000 0.202 5 Q C 1.626 177.618 176.000 -0.014 0.000 0.977 5 Q CA 1.790 57.584 55.803 -0.016 0.000 0.850 5 Q CB -0.459 28.271 28.738 -0.013 0.000 0.901 5 Q HN 0.674 nan 8.270 nan 0.000 0.429 6 I N 0.300 120.861 120.570 -0.015 0.000 2.315 6 I HA -0.228 3.942 4.170 0.000 0.000 0.248 6 I C 1.585 177.696 176.117 -0.011 0.000 1.117 6 I CA 0.996 62.290 61.300 -0.011 0.000 1.404 6 I CB -0.339 37.654 38.000 -0.011 0.000 1.071 6 I HN 0.167 nan 8.210 nan 0.000 0.419 7 D N 1.174 121.563 120.400 -0.018 0.000 2.104 7 D HA -0.162 4.478 4.640 0.000 0.000 0.194 7 D C 2.380 178.672 176.300 -0.013 0.000 0.994 7 D CA 1.352 55.341 54.000 -0.019 0.000 0.830 7 D CB -0.300 40.480 40.800 -0.034 0.000 0.959 7 D HN 0.294 nan 8.370 nan 0.000 0.452 8 L N 0.927 122.141 121.223 -0.014 0.000 2.081 8 L HA -0.199 4.142 4.340 0.000 0.000 0.212 8 L C 1.984 178.851 176.870 -0.005 0.000 1.080 8 L CA 0.961 55.794 54.840 -0.011 0.000 0.754 8 L CB -0.494 41.558 42.059 -0.012 0.000 0.893 8 L HN 0.032 nan 8.230 nan 0.000 0.433 9 N N 0.265 118.963 118.700 -0.003 0.000 2.250 9 N HA -0.060 4.680 4.740 0.000 0.000 0.181 9 N C 1.918 177.432 175.510 0.007 0.000 1.017 9 N CA 1.035 54.086 53.050 0.001 0.000 0.866 9 N CB -0.145 38.342 38.487 0.001 0.000 0.985 9 N HN 0.315 nan 8.380 nan 0.000 0.429 10 I N 1.357 121.932 120.570 0.008 0.000 2.118 10 I HA -0.272 3.898 4.170 0.000 0.000 0.241 10 I C 2.035 178.165 176.117 0.022 0.000 1.070 10 I CA 1.178 62.489 61.300 0.018 0.000 1.327 10 I CB -0.310 37.702 38.000 0.019 0.000 1.034 10 I HN 0.013 nan 8.210 nan 0.000 0.405 11 I N 0.543 121.120 120.570 0.011 0.000 2.163 11 I HA -0.330 3.840 4.170 0.000 0.000 0.243 11 I C 2.687 178.807 176.117 0.006 0.000 1.085 11 I CA 1.789 63.092 61.300 0.004 0.000 1.347 11 I CB -0.522 37.473 38.000 -0.008 0.000 1.044 11 I HN 0.349 nan 8.210 nan 0.000 0.408 12 E N 0.986 121.189 120.200 0.005 0.000 2.110 12 E HA -0.291 4.059 4.350 0.000 0.000 0.193 12 E C 1.994 178.603 176.600 0.014 0.000 0.988 12 E CA 1.421 57.824 56.400 0.006 0.000 0.804 12 E CB 0.071 29.773 29.700 0.003 0.000 0.745 12 E HN 0.340 nan 8.360 nan 0.000 0.458 13 E N 0.600 120.811 120.200 0.018 0.000 2.076 13 E HA -0.036 4.314 4.350 0.000 0.000 0.190 13 E C 2.132 178.754 176.600 0.037 0.000 0.979 13 E CA 0.732 57.146 56.400 0.024 0.000 0.807 13 E CB -0.193 29.521 29.700 0.022 0.000 0.761 13 E HN 0.324 nan 8.360 nan 0.000 0.454 14 L N 0.332 121.585 121.223 0.049 0.000 2.083 14 L HA -0.190 4.150 4.340 0.000 0.000 0.209 14 L C 2.292 179.197 176.870 0.059 0.000 1.083 14 L CA 1.260 56.147 54.840 0.079 0.000 0.752 14 L CB -0.309 41.819 42.059 0.116 0.000 0.899 14 L HN 0.078 nan 8.230 nan 0.000 0.433 15 K N 0.484 120.901 120.400 0.028 0.000 2.032 15 K HA -0.228 4.092 4.320 0.000 0.000 0.209 15 K C 2.601 179.216 176.600 0.026 0.000 1.048 15 K CA 2.102 58.399 56.287 0.018 0.000 0.927 15 K CB -0.329 32.175 32.500 0.005 0.000 0.712 15 K HN 0.278 nan 8.250 nan 0.000 0.441 16 K N 1.257 121.672 120.400 0.025 0.000 2.057 16 K HA -0.136 4.184 4.320 0.000 0.000 0.207 16 K C 0.731 177.349 176.600 0.030 0.000 1.049 16 K CA 2.022 58.323 56.287 0.024 0.000 0.931 16 K CB -0.350 32.161 32.500 0.019 0.000 0.714 16 K HN 0.345 nan 8.250 nan 0.000 0.440 17 D N -1.656 118.768 120.400 0.039 0.000 2.470 17 D HA 0.140 4.780 4.640 0.000 0.000 0.233 17 D C 0.187 176.527 176.300 0.067 0.000 1.372 17 D CA 0.244 54.270 54.000 0.044 0.000 0.994 17 D CB 1.257 42.075 40.800 0.030 0.000 1.377 17 D HN 0.070 nan 8.370 nan 0.000 0.586 18 S N 2.933 118.690 115.700 0.096 0.000 2.593 18 S HA 0.096 4.566 4.470 0.000 0.000 0.217 18 S C 1.424 176.090 174.600 0.109 0.000 0.966 18 S CA -0.190 58.116 58.200 0.176 0.000 0.914 18 S CB 0.049 63.422 63.200 0.288 0.000 0.776 18 S HN 0.441 nan 8.310 nan 0.000 0.523 19 R N 0.507 121.033 120.500 0.044 0.000 2.236 19 R HA 0.274 4.614 4.340 0.000 0.000 0.208 19 R C 0.111 176.396 176.300 -0.025 0.000 1.036 19 R CA 0.036 56.130 56.100 -0.010 0.000 1.001 19 R CB -0.402 29.897 30.300 -0.002 0.000 0.896 19 R HN 0.419 nan 8.270 nan 0.000 0.464 20 L N 2.525 123.748 121.223 -0.001 0.000 2.615 20 L HA -0.085 4.255 4.340 0.000 0.000 0.284 20 L C 0.789 177.647 176.870 -0.020 0.000 1.237 20 L CA 0.033 54.871 54.840 -0.003 0.000 0.905 20 L CB 0.096 42.163 42.059 0.015 0.000 1.149 20 L HN 0.181 nan 8.230 nan 0.000 0.499 21 S N 3.148 118.836 115.700 -0.020 0.000 2.600 21 S HA 0.174 4.644 4.470 0.000 0.000 0.265 21 S C 1.209 175.802 174.600 -0.013 0.000 1.325 21 S CA -0.871 57.315 58.200 -0.024 0.000 1.002 21 S CB 1.004 64.192 63.200 -0.020 0.000 0.921 21 S HN 0.547 nan 8.310 nan 0.000 0.554 22 M N 0.738 120.330 119.600 -0.012 0.000 2.149 22 M HA -0.104 4.376 4.480 0.000 0.000 0.261 22 M C 2.279 178.579 176.300 0.001 0.000 1.064 22 M CA 1.594 56.893 55.300 -0.002 0.000 1.102 22 M CB -1.444 31.155 32.600 -0.002 0.000 1.369 22 M HN 0.885 nan 8.290 nan 0.000 0.408 23 R N 0.761 121.260 120.500 -0.003 0.000 2.062 23 R HA -0.124 4.216 4.340 0.000 0.000 0.229 23 R C 1.856 178.157 176.300 0.000 0.000 1.128 23 R CA 1.458 57.557 56.100 -0.001 0.000 0.960 23 R CB -0.067 30.230 30.300 -0.003 0.000 0.855 23 R HN 0.462 nan 8.270 nan 0.000 0.432 24 E N 0.571 120.771 120.200 -0.001 0.000 2.077 24 E HA -0.215 4.135 4.350 0.000 0.000 0.193 24 E C 1.997 178.600 176.600 0.005 0.000 0.989 24 E CA 1.155 57.556 56.400 0.001 0.000 0.800 24 E CB -0.139 29.561 29.700 0.000 0.000 0.746 24 E HN 0.188 nan 8.360 nan 0.000 0.452 25 L N 0.778 122.006 121.223 0.008 0.000 2.056 25 L HA -0.012 4.328 4.340 0.000 0.000 0.207 25 L C 2.240 179.116 176.870 0.010 0.000 1.078 25 L CA 2.109 56.956 54.840 0.013 0.000 0.749 25 L CB -0.878 41.192 42.059 0.019 0.000 0.901 25 L HN 0.084 nan 8.230 nan 0.000 0.433 26 G N -0.546 108.259 108.800 0.008 0.000 2.442 26 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 26 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 26 G C 1.797 176.700 174.900 0.004 0.000 1.141 26 G CA 0.909 46.012 45.100 0.006 0.000 0.763 26 G HN 0.486 nan 8.290 nan 0.000 0.554 27 R N 0.587 121.089 120.500 0.004 0.000 2.092 27 R HA 0.015 4.356 4.340 0.000 0.000 0.231 27 R C 2.345 178.647 176.300 0.004 0.000 1.119 27 R CA 1.443 57.545 56.100 0.003 0.000 0.970 27 R CB -0.232 30.069 30.300 0.003 0.000 0.864 27 R HN 0.297 nan 8.270 nan 0.000 0.440 28 K N 0.430 120.834 120.400 0.006 0.000 2.103 28 K HA -0.068 4.252 4.320 0.000 0.000 0.204 28 K C 2.006 178.610 176.600 0.006 0.000 1.052 28 K CA 1.737 58.028 56.287 0.006 0.000 0.945 28 K CB -0.067 32.438 32.500 0.009 0.000 0.722 28 K HN 0.406 nan 8.250 nan 0.000 0.443 29 I N -3.105 117.469 120.570 0.006 0.000 3.783 29 I HA 0.160 4.330 4.170 0.000 0.000 0.310 29 I C -0.632 175.486 176.117 0.003 0.000 1.274 29 I CA -0.300 61.003 61.300 0.005 0.000 1.294 29 I CB 0.488 38.492 38.000 0.006 0.000 1.051 29 I HN -0.156 nan 8.210 nan 0.000 0.435 30 K N 2.115 122.517 120.400 0.003 0.000 3.414 30 K HA 0.050 4.370 4.320 0.000 0.000 0.277 30 K C -1.156 175.444 176.600 0.001 0.000 1.160 30 K CA 0.406 56.694 56.287 0.001 0.000 0.832 30 K CB -1.885 30.615 32.500 0.001 0.000 1.326 30 K HN 0.503 nan 8.250 nan 0.000 0.466 31 L N 0.199 121.423 121.223 0.002 0.000 2.465 31 L HA 0.430 4.770 4.340 0.000 0.000 0.257 31 L C 0.766 177.637 176.870 0.002 0.000 0.988 31 L CA -0.948 53.892 54.840 0.001 0.000 0.827 31 L CB 2.205 44.265 42.059 0.002 0.000 1.397 31 L HN 0.397 nan 8.230 nan 0.000 0.410 32 S N 0.789 116.490 115.700 0.001 0.000 2.593 32 S HA 0.260 4.730 4.470 0.000 0.000 0.269 32 S C -2.052 172.550 174.600 0.003 0.000 1.334 32 S CA -0.860 57.341 58.200 0.002 0.000 1.015 32 S CB 1.089 64.290 63.200 0.001 0.000 0.912 32 S HN 0.429 nan 8.310 nan 0.000 0.541 33 P HA -0.066 nan 4.420 nan 0.000 0.215 33 P C -1.348 175.955 177.300 0.004 0.000 1.157 33 P CA 1.540 64.642 63.100 0.003 0.000 0.874 33 P CB -1.050 30.651 31.700 0.002 0.000 0.790 34 P HA 0.003 nan 4.420 nan 0.000 0.227 34 P C 1.349 178.653 177.300 0.007 0.000 1.161 34 P CA 1.310 64.413 63.100 0.006 0.000 0.788 34 P CB -0.191 31.512 31.700 0.005 0.000 0.822 35 S N 0.169 115.872 115.700 0.005 0.000 2.355 35 S HA -0.097 4.374 4.470 0.000 0.000 0.222 35 S C 2.054 176.657 174.600 0.006 0.000 1.031 35 S CA 1.171 59.373 58.200 0.004 0.000 0.993 35 S CB -1.318 61.882 63.200 0.001 0.000 0.859 35 S HN 0.010 nan 8.310 nan 0.000 0.453 36 V N 2.388 122.307 119.914 0.007 0.000 2.307 36 V HA -0.170 3.950 4.120 0.000 0.000 0.245 36 V C 2.754 178.858 176.094 0.017 0.000 1.045 36 V CA 2.460 64.767 62.300 0.011 0.000 1.024 36 V CB -1.181 30.649 31.823 0.011 0.000 0.651 36 V HN 0.809 nan 8.190 nan 0.000 0.449 37 T N -1.887 112.676 114.554 0.015 0.000 2.788 37 T HA -0.238 4.113 4.350 0.000 0.000 0.268 37 T C 1.777 176.492 174.700 0.025 0.000 1.044 37 T CA 1.817 63.929 62.100 0.019 0.000 1.139 37 T CB -0.496 68.380 68.868 0.013 0.000 0.867 37 T HN 0.547 nan 8.240 nan 0.000 0.454 38 E N 1.499 121.711 120.200 0.021 0.000 2.072 38 E HA -0.061 4.289 4.350 0.000 0.000 0.191 38 E C 2.472 179.086 176.600 0.024 0.000 0.985 38 E CA 1.224 57.638 56.400 0.024 0.000 0.801 38 E CB -0.315 29.395 29.700 0.016 0.000 0.750 38 E HN 0.594 nan 8.360 nan 0.000 0.452 39 R N -0.438 120.070 120.500 0.014 0.000 2.081 39 R HA -0.066 4.275 4.340 0.000 0.000 0.235 39 R C 2.446 178.761 176.300 0.025 0.000 1.131 39 R CA 1.344 57.447 56.100 0.006 0.000 0.960 39 R CB -0.409 29.890 30.300 -0.002 0.000 0.856 39 R HN 0.105 nan 8.270 nan 0.000 0.436 40 V N 0.910 120.849 119.914 0.041 0.000 2.343 40 V HA -0.286 3.835 4.120 0.000 0.000 0.247 40 V C 3.016 179.164 176.094 0.088 0.000 1.051 40 V CA 2.404 64.746 62.300 0.070 0.000 1.036 40 V CB -0.844 31.026 31.823 0.078 0.000 0.654 40 V HN 0.497 nan 8.190 nan 0.000 0.451 41 R N -0.192 120.354 120.500 0.077 0.000 2.080 41 R HA -0.241 4.099 4.340 0.000 0.000 0.236 41 R C 2.063 178.435 176.300 0.120 0.000 1.137 41 R CA 2.115 58.269 56.100 0.089 0.000 0.943 41 R CB -1.329 29.013 30.300 0.071 0.000 0.846 41 R HN 0.686 nan 8.270 nan 0.000 0.431 42 Q N 0.117 119.984 119.800 0.113 0.000 2.226 42 Q HA 0.012 4.352 4.340 0.000 0.000 0.204 42 Q C 2.338 178.443 176.000 0.175 0.000 0.975 42 Q CA 1.407 57.311 55.803 0.168 0.000 0.866 42 Q CB -0.134 28.630 28.738 0.044 0.000 0.915 42 Q HN 0.593 nan 8.270 nan 0.000 0.440 43 L N 0.614 121.894 121.223 0.096 0.000 2.156 43 L HA -0.159 4.182 4.340 0.000 0.000 0.208 43 L C 2.200 179.142 176.870 0.120 0.000 1.095 43 L CA 0.995 55.885 54.840 0.084 0.000 0.770 43 L CB -0.271 41.813 42.059 0.042 0.000 0.914 43 L HN 0.290 nan 8.230 nan 0.000 0.439 44 E N -0.628 119.649 120.200 0.129 0.000 2.230 44 E HA -0.132 4.218 4.350 0.000 0.000 0.192 44 E C 2.186 178.851 176.600 0.110 0.000 0.987 44 E CA 1.167 57.636 56.400 0.114 0.000 0.841 44 E CB -0.129 29.659 29.700 0.147 0.000 0.783 44 E HN 0.388 nan 8.360 nan 0.000 0.481 45 S N 0.777 116.566 115.700 0.149 0.000 2.388 45 S HA -0.064 4.406 4.470 0.000 0.000 0.223 45 S C 1.627 176.251 174.600 0.040 0.000 1.034 45 S CA 0.162 58.417 58.200 0.092 0.000 0.963 45 S CB -0.492 62.769 63.200 0.102 0.000 0.827 45 S HN 0.193 nan 8.310 nan 0.000 0.481 46 F N 2.581 122.536 119.950 0.009 0.000 2.771 46 F HA 0.308 4.836 4.527 0.000 0.000 0.299 46 F C 2.039 177.839 175.800 0.000 0.000 1.177 46 F CA 0.230 58.232 58.000 0.005 0.000 1.450 46 F CB -0.716 38.286 39.000 0.003 0.000 1.114 46 F HN 0.468 nan 8.300 nan 0.000 0.587 47 G N 0.118 108.997 108.800 0.132 0.000 2.160 47 G HA2 -0.343 3.617 3.960 0.000 0.000 0.251 47 G HA3 -0.343 3.617 3.960 0.000 0.000 0.251 47 G C 1.089 176.024 174.900 0.058 0.000 1.008 47 G CA 0.556 45.696 45.100 0.067 0.000 0.724 47 G HN 0.355 nan 8.290 nan 0.000 0.514 48 I N 0.213 120.829 120.570 0.076 0.000 2.179 48 I HA 0.069 4.239 4.170 0.000 0.000 0.242 48 I C 1.773 177.883 176.117 -0.012 0.000 1.088 48 I CA 1.135 62.454 61.300 0.032 0.000 1.357 48 I CB -0.104 37.913 38.000 0.027 0.000 1.051 48 I HN 0.353 nan 8.210 nan 0.000 0.409 49 I N 0.785 121.337 120.570 -0.030 0.000 2.312 49 I HA 0.055 4.225 4.170 0.000 0.000 0.291 49 I C 1.275 177.324 176.117 -0.113 0.000 1.031 49 I CA 0.197 61.425 61.300 -0.120 0.000 1.293 49 I CB 0.898 38.785 38.000 -0.188 0.000 1.403 49 I HN 0.054 nan 8.210 nan 0.000 0.484 50 K N 3.922 124.247 120.400 -0.126 0.000 2.214 50 K HA 0.201 4.521 4.320 0.000 0.000 0.201 50 K C 0.449 176.998 176.600 -0.085 0.000 1.049 50 K CA 0.530 56.774 56.287 -0.071 0.000 0.978 50 K CB 0.592 33.068 32.500 -0.040 0.000 0.842 50 K HN 0.573 nan 8.250 nan 0.000 0.474 51 Q N -0.608 119.097 119.800 -0.158 0.000 2.426 51 Q HA 0.213 4.554 4.340 0.000 0.000 0.278 51 Q C -1.905 173.947 176.000 -0.246 0.000 1.007 51 Q CA -0.635 55.098 55.803 -0.117 0.000 0.850 51 Q CB 1.563 30.283 28.738 -0.029 0.000 1.427 51 Q HN -0.004 nan 8.270 nan 0.000 0.391 52 Y N 0.851 121.158 120.300 0.012 0.000 2.326 52 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 52 Y C 0.693 176.598 175.900 0.008 0.000 1.023 52 Y CA 0.133 58.240 58.100 0.011 0.000 1.143 52 Y CB 2.115 40.581 38.460 0.009 0.000 1.183 52 Y HN 0.640 nan 8.280 nan 0.000 0.485 53 T N 2.311 116.941 114.554 0.126 0.000 2.606 53 T HA 0.709 5.059 4.350 0.000 0.000 0.280 53 T C -2.272 172.464 174.700 0.060 0.000 1.074 53 T CA -0.524 61.619 62.100 0.071 0.000 1.140 53 T CB 0.813 69.701 68.868 0.033 0.000 1.631 53 T HN 0.382 nan 8.240 nan 0.000 0.464 54 L N 1.712 122.958 121.223 0.038 0.000 2.588 54 L HA 0.540 4.880 4.340 0.000 0.000 0.263 54 L C -1.026 175.857 176.870 0.022 0.000 0.935 54 L CA -0.351 54.508 54.840 0.031 0.000 0.891 54 L CB 2.059 44.133 42.059 0.025 0.000 1.318 54 L HN 0.727 nan 8.230 nan 0.000 0.409 55 E N 3.190 123.403 120.200 0.022 0.000 2.249 55 E HA 0.642 4.992 4.350 0.000 0.000 0.280 55 E C -1.654 174.954 176.600 0.013 0.000 1.016 55 E CA -0.526 55.885 56.400 0.018 0.000 0.830 55 E CB 1.689 31.401 29.700 0.021 0.000 1.081 55 E HN 0.486 nan 8.360 nan 0.000 0.395 56 V N 3.563 123.482 119.914 0.009 0.000 2.823 56 V HA 0.124 4.244 4.120 0.000 0.000 0.312 56 V C -0.817 175.279 176.094 0.004 0.000 1.072 56 V CA -0.795 61.507 62.300 0.004 0.000 0.937 56 V CB 2.165 33.987 31.823 -0.002 0.000 1.013 56 V HN 0.804 nan 8.190 nan 0.000 0.430 57 D N 2.448 122.850 120.400 0.003 0.000 2.336 57 D HA 0.203 4.843 4.640 0.000 0.000 0.249 57 D C 0.980 177.278 176.300 -0.002 0.000 1.213 57 D CA -0.190 53.812 54.000 0.003 0.000 0.870 57 D CB 1.135 41.938 40.800 0.005 0.000 1.076 57 D HN 0.395 nan 8.370 nan 0.000 0.483 58 Q N 3.223 123.020 119.800 -0.005 0.000 2.119 58 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 58 Q C 1.630 177.623 176.000 -0.011 0.000 0.972 58 Q CA 1.009 56.804 55.803 -0.014 0.000 0.847 58 Q CB -0.192 28.533 28.738 -0.022 0.000 0.903 58 Q HN 0.582 nan 8.270 nan 0.000 0.433 59 K N 1.261 121.659 120.400 -0.004 0.000 2.009 59 K HA -0.177 4.143 4.320 0.000 0.000 0.210 59 K C 2.195 178.794 176.600 -0.002 0.000 1.049 59 K CA 2.043 58.329 56.287 -0.001 0.000 0.929 59 K CB -0.059 32.445 32.500 0.006 0.000 0.714 59 K HN 0.073 nan 8.250 nan 0.000 0.440 60 K N 1.007 121.407 120.400 -0.001 0.000 2.442 60 K HA -0.046 4.274 4.320 0.000 0.000 0.198 60 K C 1.755 178.353 176.600 -0.004 0.000 1.044 60 K CA 1.461 57.747 56.287 -0.001 0.000 0.948 60 K CB -0.621 31.880 32.500 0.001 0.000 0.762 60 K HN 0.288 nan 8.250 nan 0.000 0.472 61 L N -0.834 120.384 121.223 -0.007 0.000 2.628 61 L HA 0.263 4.603 4.340 0.000 0.000 0.229 61 L C 1.376 178.238 176.870 -0.013 0.000 1.137 61 L CA 0.401 55.234 54.840 -0.011 0.000 0.909 61 L CB 0.279 42.329 42.059 -0.016 0.000 1.137 61 L HN 0.537 nan 8.230 nan 0.000 0.470 62 G N 0.998 109.792 108.800 -0.011 0.000 2.149 62 G HA2 -0.254 3.706 3.960 0.000 0.000 0.235 62 G HA3 -0.254 3.706 3.960 0.000 0.000 0.235 62 G C 0.054 174.945 174.900 -0.016 0.000 1.018 62 G CA -0.201 44.892 45.100 -0.011 0.000 0.728 62 G HN 0.276 nan 8.290 nan 0.000 0.508 63 L N 0.139 121.351 121.223 -0.019 0.000 2.678 63 L HA 0.289 4.629 4.340 0.000 0.000 0.250 63 L C -1.270 175.587 176.870 -0.021 0.000 1.455 63 L CA -1.608 53.215 54.840 -0.028 0.000 0.823 63 L CB 1.369 43.401 42.059 -0.044 0.000 1.107 63 L HN -0.027 nan 8.230 nan 0.000 0.514 64 P HA -0.021 nan 4.420 nan 0.000 0.237 64 P C 0.484 177.786 177.300 0.003 0.000 1.178 64 P CA 0.597 63.697 63.100 0.001 0.000 0.766 64 P CB 0.702 32.407 31.700 0.008 0.000 0.876 65 V N -0.167 119.741 119.914 -0.009 0.000 2.513 65 V HA 0.417 4.537 4.120 0.000 0.000 0.299 65 V C 0.107 176.182 176.094 -0.031 0.000 1.035 65 V CA -0.241 62.054 62.300 -0.007 0.000 0.889 65 V CB 1.863 33.684 31.823 -0.003 0.000 0.988 65 V HN -0.074 nan 8.190 nan 0.000 0.440 66 S N 2.847 118.531 115.700 -0.027 0.000 2.547 66 S HA 0.714 5.184 4.470 0.000 0.000 0.281 66 S C -0.892 173.676 174.600 -0.053 0.000 1.118 66 S CA -0.409 57.761 58.200 -0.051 0.000 0.947 66 S CB 1.250 64.431 63.200 -0.031 0.000 1.053 66 S HN 0.833 nan 8.310 nan 0.000 0.482 67 C N 3.489 122.744 119.300 -0.076 0.000 2.889 67 C HA 0.649 5.109 4.460 0.000 0.000 0.307 67 C C -0.820 174.144 174.990 -0.042 0.000 1.251 67 C CA -1.049 57.941 59.018 -0.046 0.000 1.593 67 C CB 1.036 28.761 27.740 -0.025 0.000 2.104 67 C HN 0.685 nan 8.230 nan 0.000 0.476 68 I N 2.339 122.936 120.570 0.045 0.000 2.359 68 I HA 0.510 4.680 4.170 0.000 0.000 0.294 68 I C -0.302 175.922 176.117 0.179 0.000 0.987 68 I CA -0.197 61.171 61.300 0.113 0.000 1.225 68 I CB 1.238 39.358 38.000 0.199 0.000 1.366 68 I HN 0.366 nan 8.210 nan 0.000 0.466 69 V N 5.825 125.837 119.914 0.163 0.000 2.487 69 V HA 0.337 4.457 4.120 0.000 0.000 0.298 69 V C 0.070 176.305 176.094 0.235 0.000 1.028 69 V CA -0.825 61.586 62.300 0.184 0.000 0.860 69 V CB 2.108 34.069 31.823 0.229 0.000 0.991 69 V HN 0.690 nan 8.190 nan 0.000 0.427 70 E N 2.846 123.168 120.200 0.204 0.000 2.200 70 E HA 0.687 5.037 4.350 0.000 0.000 0.283 70 E C -0.446 176.246 176.600 0.154 0.000 1.015 70 E CA -0.369 56.157 56.400 0.210 0.000 0.819 70 E CB 1.442 31.275 29.700 0.222 0.000 1.081 70 E HN 0.888 nan 8.360 nan 0.000 0.397 71 A N 3.424 126.343 122.820 0.165 0.000 2.365 71 A HA 0.592 4.912 4.320 0.000 0.000 0.318 71 A C -0.736 176.852 177.584 0.008 0.000 1.091 71 A CA -0.595 51.487 52.037 0.075 0.000 0.763 71 A CB 1.924 20.952 19.000 0.047 0.000 1.248 71 A HN 0.541 nan 8.150 nan 0.000 0.442 72 T N 1.844 116.370 114.554 -0.046 0.000 2.847 72 T HA 0.391 4.741 4.350 0.000 0.000 0.291 72 T C -0.272 174.357 174.700 -0.119 0.000 0.998 72 T CA -0.292 61.775 62.100 -0.056 0.000 0.967 72 T CB 1.052 69.906 68.868 -0.024 0.000 0.954 72 T HN 0.491 nan 8.240 nan 0.000 0.441 73 V N 4.763 124.563 119.914 -0.189 0.000 2.673 73 V HA 0.113 4.233 4.120 0.000 0.000 0.303 73 V C 0.650 176.629 176.094 -0.193 0.000 1.046 73 V CA 0.202 62.341 62.300 -0.269 0.000 1.126 73 V CB 0.326 31.835 31.823 -0.522 0.000 0.934 73 V HN 0.695 nan 8.190 nan 0.000 0.487 74 K N 4.246 124.566 120.400 -0.134 0.000 2.110 74 K HA 0.372 4.692 4.320 0.000 0.000 0.263 74 K C 0.570 177.109 176.600 -0.102 0.000 0.975 74 K CA -0.621 55.606 56.287 -0.099 0.000 0.895 74 K CB 0.568 33.019 32.500 -0.081 0.000 1.060 74 K HN 0.742 nan 8.250 nan 0.000 0.448 75 N N 0.689 119.343 118.700 -0.076 0.000 2.714 75 N HA -0.299 4.441 4.740 0.000 0.000 0.250 75 N C -0.040 175.440 175.510 -0.049 0.000 1.117 75 N CA 1.043 54.061 53.050 -0.052 0.000 0.719 75 N CB -1.378 37.083 38.487 -0.044 0.000 1.081 75 N HN 0.930 nan 8.380 nan 0.000 0.557 76 A N -1.362 121.403 122.820 -0.092 0.000 2.860 76 A HA -0.240 4.080 4.320 0.000 0.000 0.267 76 A C 0.068 177.599 177.584 -0.089 0.000 1.421 76 A CA 1.366 53.364 52.037 -0.064 0.000 0.831 76 A CB -1.363 17.674 19.000 0.062 0.000 1.041 76 A HN 0.452 nan 8.150 nan 0.000 0.623 77 D N -1.112 119.180 120.400 -0.180 0.000 2.493 77 D HA 0.551 5.191 4.640 0.000 0.000 0.235 77 D C 0.757 177.034 176.300 -0.040 0.000 1.117 77 D CA -0.348 53.627 54.000 -0.041 0.000 0.930 77 D CB -0.109 40.704 40.800 0.021 0.000 1.010 77 D HN 0.428 nan 8.370 nan 0.000 0.514 78 Y N 1.127 121.547 120.300 0.200 0.000 2.286 78 Y HA -0.033 4.517 4.550 0.000 0.000 0.293 78 Y C 2.172 178.231 175.900 0.265 0.000 1.124 78 Y CA 0.627 58.899 58.100 0.286 0.000 1.178 78 Y CB 0.132 38.743 38.460 0.251 0.000 1.010 78 Y HN 0.321 nan 8.280 nan 0.000 0.536 79 E N 0.206 120.599 120.200 0.322 0.000 2.038 79 E HA -0.293 4.057 4.350 0.000 0.000 0.195 79 E C 2.676 179.381 176.600 0.175 0.000 1.000 79 E CA 1.713 58.240 56.400 0.212 0.000 0.803 79 E CB -0.241 29.553 29.700 0.157 0.000 0.750 79 E HN 0.495 nan 8.360 nan 0.000 0.448 80 R N 0.782 121.393 120.500 0.185 0.000 2.096 80 R HA -0.163 4.177 4.340 0.000 0.000 0.235 80 R C 1.860 178.268 176.300 0.180 0.000 1.127 80 R CA 1.767 57.984 56.100 0.195 0.000 0.968 80 R CB -1.697 28.752 30.300 0.248 0.000 0.861 80 R HN 0.287 nan 8.270 nan 0.000 0.440 81 F N 1.384 121.389 119.950 0.092 0.000 2.113 81 F HA -0.028 4.499 4.527 0.000 0.000 0.297 81 F C 2.450 178.217 175.800 -0.054 0.000 1.103 81 F CA 2.122 60.127 58.000 0.009 0.000 1.248 81 F CB -0.105 38.897 39.000 0.004 0.000 0.999 81 F HN 0.250 nan 8.300 nan 0.000 0.475 82 K N -0.186 120.185 120.400 -0.048 0.000 2.026 82 K HA -0.191 4.129 4.320 0.000 0.000 0.208 82 K C 2.473 178.971 176.600 -0.170 0.000 1.048 82 K CA 1.560 57.769 56.287 -0.129 0.000 0.929 82 K CB -0.591 31.960 32.500 0.085 0.000 0.713 82 K HN 0.327 nan 8.250 nan 0.000 0.439 83 S N -0.098 115.560 115.700 -0.070 0.000 2.353 83 S HA -0.253 4.217 4.470 0.000 0.000 0.222 83 S C 1.937 176.453 174.600 -0.139 0.000 1.035 83 S CA 1.527 59.688 58.200 -0.066 0.000 1.025 83 S CB -0.682 62.523 63.200 0.010 0.000 0.902 83 S HN 0.552 nan 8.310 nan 0.000 0.440 84 Y N 1.784 121.874 120.300 -0.349 0.000 2.081 84 Y HA -0.150 4.400 4.550 0.000 0.000 0.280 84 Y C 2.039 177.656 175.900 -0.472 0.000 1.163 84 Y CA 1.894 59.692 58.100 -0.505 0.000 1.135 84 Y CB -0.581 37.288 38.460 -0.984 0.000 0.970 84 Y HN 0.279 nan 8.280 nan 0.000 0.498 85 I N 0.787 120.872 120.570 -0.808 0.000 2.394 85 I HA -0.277 3.894 4.170 0.000 0.000 0.251 85 I C 2.126 177.950 176.117 -0.489 0.000 1.136 85 I CA 1.456 62.292 61.300 -0.774 0.000 1.425 85 I CB -1.338 36.216 38.000 -0.743 0.000 1.079 85 I HN 0.475 nan 8.210 nan 0.000 0.425 86 Q N -0.307 119.279 119.800 -0.356 0.000 2.436 86 Q HA -0.108 4.232 4.340 0.000 0.000 0.209 86 Q C 1.925 177.799 176.000 -0.210 0.000 0.965 86 Q CA 1.558 57.222 55.803 -0.231 0.000 0.910 86 Q CB -0.141 28.507 28.738 -0.149 0.000 0.980 86 Q HN 0.631 nan 8.270 nan 0.000 0.491 87 T N -2.068 112.333 114.554 -0.255 0.000 3.067 87 T HA 0.098 4.448 4.350 0.000 0.000 0.261 87 T C 0.785 175.358 174.700 -0.213 0.000 1.110 87 T CA 0.013 61.994 62.100 -0.198 0.000 1.113 87 T CB 0.001 68.769 68.868 -0.166 0.000 0.917 87 T HN 0.016 nan 8.240 nan 0.000 0.499 88 L N 3.155 124.201 121.223 -0.295 0.000 2.326 88 L HA 0.447 4.787 4.340 0.000 0.000 0.278 88 L C -1.913 174.838 176.870 -0.199 0.000 1.092 88 L CA -2.278 52.409 54.840 -0.256 0.000 0.810 88 L CB 0.624 42.482 42.059 -0.335 0.000 1.153 88 L HN 0.121 nan 8.230 nan 0.000 0.439 89 P HA 0.261 nan 4.420 nan 0.000 0.279 89 P C -0.551 176.644 177.300 -0.175 0.000 1.252 89 P CA -0.294 62.722 63.100 -0.139 0.000 0.811 89 P CB 1.054 32.693 31.700 -0.101 0.000 1.035 90 N N -1.365 117.237 118.700 -0.164 0.000 2.948 90 N HA -0.091 4.650 4.740 0.000 0.000 0.239 90 N C -0.202 175.153 175.510 -0.257 0.000 0.954 90 N CA 0.637 53.575 53.050 -0.186 0.000 0.941 90 N CB -1.479 36.900 38.487 -0.179 0.000 1.101 90 N HN 0.412 nan 8.380 nan 0.000 0.579 91 I N 1.988 122.391 120.570 -0.280 0.000 2.406 91 I HA 0.055 4.226 4.170 0.000 0.000 0.293 91 I C 1.789 177.753 176.117 -0.256 0.000 1.101 91 I CA 0.349 61.458 61.300 -0.317 0.000 1.334 91 I CB 0.641 38.456 38.000 -0.309 0.000 1.421 91 I HN 0.177 nan 8.210 nan 0.000 0.513 92 E N 6.217 126.241 120.200 -0.294 0.000 2.107 92 E HA -0.102 4.248 4.350 0.000 0.000 0.191 92 E C -0.304 176.216 176.600 -0.132 0.000 0.982 92 E CA 1.049 57.328 56.400 -0.202 0.000 0.809 92 E CB 0.412 30.003 29.700 -0.181 0.000 0.756 92 E HN 0.590 nan 8.360 nan 0.000 0.459 93 F N -2.655 117.197 119.950 -0.164 0.000 2.713 93 F HA 0.535 5.062 4.527 0.000 0.000 0.311 93 F C -1.369 174.262 175.800 -0.281 0.000 1.141 93 F CA -1.894 55.932 58.000 -0.290 0.000 0.939 93 F CB 1.197 39.944 39.000 -0.423 0.000 1.325 93 F HN -0.233 nan 8.300 nan 0.000 0.453 94 C N 2.718 121.983 119.300 -0.057 0.000 2.892 94 C HA 0.649 5.109 4.460 0.000 0.000 0.360 94 C C -1.726 173.320 174.990 0.093 0.000 1.054 94 C CA -0.569 58.486 59.018 0.063 0.000 1.326 94 C CB -0.753 26.995 27.740 0.012 0.000 1.806 94 C HN 0.748 nan 8.230 nan 0.000 0.490 95 Y N 3.229 123.804 120.300 0.457 0.000 2.330 95 Y HA 0.573 5.124 4.550 0.000 0.000 0.336 95 Y C 0.578 176.680 175.900 0.336 0.000 1.036 95 Y CA -0.609 57.678 58.100 0.313 0.000 1.125 95 Y CB 0.906 39.458 38.460 0.152 0.000 1.194 95 Y HN 0.576 nan 8.280 nan 0.000 0.469 96 R N 4.879 125.597 120.500 0.364 0.000 2.267 96 R HA 0.445 4.786 4.340 0.000 0.000 0.319 96 R C -1.059 175.227 176.300 -0.023 0.000 1.067 96 R CA -0.092 55.981 56.100 -0.045 0.000 0.936 96 R CB -0.254 29.993 30.300 -0.089 0.000 1.006 96 R HN 0.740 nan 8.270 nan 0.000 0.452 97 I N 0.580 121.099 120.570 -0.086 0.000 2.957 97 I HA 0.809 4.980 4.170 0.000 0.000 0.310 97 I C -0.545 175.531 176.117 -0.069 0.000 1.063 97 I CA -1.508 59.769 61.300 -0.038 0.000 1.033 97 I CB 2.342 40.353 38.000 0.020 0.000 1.230 97 I HN 0.613 nan 8.210 nan 0.000 0.447 98 A N 2.282 125.073 122.820 -0.048 0.000 2.293 98 A HA 0.943 5.263 4.320 0.000 0.000 0.302 98 A C 0.399 177.968 177.584 -0.025 0.000 1.119 98 A CA 0.306 52.317 52.037 -0.043 0.000 0.823 98 A CB 0.276 19.252 19.000 -0.041 0.000 1.097 98 A HN 1.767 nan 8.150 nan 0.000 0.491 99 G N -0.954 107.834 108.800 -0.019 0.000 2.265 99 G HA2 0.429 4.389 3.960 0.000 0.000 0.246 99 G HA3 0.429 4.389 3.960 0.000 0.000 0.246 99 G C 0.737 175.636 174.900 -0.001 0.000 1.299 99 G CA 0.345 45.442 45.100 -0.006 0.000 1.117 99 G HN 1.745 nan 8.290 nan 0.000 0.485 100 A N -0.248 122.578 122.820 0.010 0.000 1.903 100 A HA 0.732 5.052 4.320 0.000 0.000 0.213 100 A C 1.815 179.408 177.584 0.016 0.000 1.185 100 A CA 2.496 54.542 52.037 0.014 0.000 0.628 100 A CB -0.862 18.149 19.000 0.019 0.000 0.830 100 A HN 2.425 nan 8.150 nan 0.000 0.446 101 A N -1.738 121.097 122.820 0.025 0.000 2.287 101 A HA 0.419 4.739 4.320 0.000 0.000 0.273 101 A C 1.058 178.639 177.584 -0.004 0.000 1.091 101 A CA 0.125 52.179 52.037 0.028 0.000 0.817 101 A CB 0.184 19.224 19.000 0.067 0.000 1.069 101 A HN 0.502 nan 8.150 nan 0.000 0.492 102 C N -1.596 117.687 119.300 -0.028 0.000 2.525 102 C HA 0.345 4.806 4.460 0.000 0.000 0.291 102 C C 0.113 174.861 174.990 -0.404 0.000 1.351 102 C CA 0.165 59.075 59.018 -0.181 0.000 1.771 102 C CB -1.305 26.367 27.740 -0.112 0.000 2.177 102 C HN 0.645 nan 8.230 nan 0.000 0.510 103 Y N -0.852 119.486 120.300 0.063 0.000 2.534 103 Y HA 0.585 5.135 4.550 0.000 0.000 0.345 103 Y C -0.353 175.659 175.900 0.187 0.000 1.031 103 Y CA -0.822 57.364 58.100 0.143 0.000 1.022 103 Y CB 1.177 39.724 38.460 0.144 0.000 1.292 103 Y HN -0.129 nan 8.280 nan 0.000 0.459 104 M N 4.635 124.511 119.600 0.460 0.000 2.181 104 M HA 0.631 5.111 4.480 0.000 0.000 0.323 104 M C -1.813 174.799 176.300 0.519 0.000 1.004 104 M CA -0.725 54.840 55.300 0.442 0.000 0.941 104 M CB 0.904 33.765 32.600 0.434 0.000 1.579 104 M HN 0.530 nan 8.290 nan 0.000 0.427 105 L N 1.549 122.964 121.223 0.320 0.000 2.283 105 L HA 0.815 5.155 4.340 0.000 0.000 0.259 105 L C -1.014 175.622 176.870 -0.389 0.000 1.027 105 L CA -0.747 54.094 54.840 0.003 0.000 0.828 105 L CB 1.667 43.746 42.059 0.034 0.000 1.380 105 L HN 0.648 nan 8.230 nan 0.000 0.425 106 K N 1.109 120.945 120.400 -0.940 0.000 2.324 106 K HA 0.719 5.040 4.320 0.000 0.000 0.253 106 K C -1.782 174.503 176.600 -0.525 0.000 0.932 106 K CA -0.668 55.159 56.287 -0.767 0.000 0.799 106 K CB 2.196 34.055 32.500 -1.067 0.000 1.154 106 K HN 0.847 nan 8.250 nan 0.000 0.425 107 I N 3.029 123.367 120.570 -0.387 0.000 2.465 107 I HA 0.330 4.500 4.170 0.000 0.000 0.291 107 I C -1.511 174.441 176.117 -0.276 0.000 1.014 107 I CA -0.634 60.419 61.300 -0.411 0.000 1.093 107 I CB 1.605 39.225 38.000 -0.633 0.000 1.267 107 I HN 0.653 nan 8.210 nan 0.000 0.431 108 N N 6.034 124.589 118.700 -0.241 0.000 2.421 108 N HA 0.797 5.537 4.740 0.000 0.000 0.285 108 N C -1.097 174.324 175.510 -0.149 0.000 1.027 108 N CA -0.488 52.467 53.050 -0.158 0.000 0.918 108 N CB 1.919 40.333 38.487 -0.121 0.000 1.152 108 N HN 0.701 nan 8.380 nan 0.000 0.485 109 A N 0.873 123.632 122.820 -0.103 0.000 2.527 109 A HA 0.373 4.694 4.320 0.000 0.000 0.293 109 A C 0.397 177.955 177.584 -0.044 0.000 1.117 109 A CA -0.703 51.286 52.037 -0.080 0.000 0.723 109 A CB 0.964 19.921 19.000 -0.073 0.000 1.313 109 A HN 0.762 nan 8.150 nan 0.000 0.411 110 E N 0.351 120.534 120.200 -0.029 0.000 2.150 110 E HA 0.033 4.384 4.350 0.000 0.000 0.193 110 E C 0.519 177.116 176.600 -0.005 0.000 0.985 110 E CA 1.334 57.725 56.400 -0.015 0.000 0.814 110 E CB -0.143 29.552 29.700 -0.009 0.000 0.752 110 E HN 0.710 nan 8.360 nan 0.000 0.466 111 S N -1.120 114.580 115.700 -0.001 0.000 2.611 111 S HA 0.274 4.744 4.470 0.000 0.000 0.268 111 S C 0.478 175.087 174.600 0.014 0.000 1.156 111 S CA -0.863 57.343 58.200 0.010 0.000 0.817 111 S CB 0.721 63.929 63.200 0.013 0.000 1.122 111 S HN 0.033 nan 8.310 nan 0.000 0.466 112 L N 0.890 122.126 121.223 0.021 0.000 2.079 112 L HA -0.112 4.228 4.340 0.000 0.000 0.210 112 L C 2.845 179.735 176.870 0.034 0.000 1.081 112 L CA 2.009 56.866 54.840 0.027 0.000 0.752 112 L CB -0.467 41.611 42.059 0.030 0.000 0.896 112 L HN 0.921 nan 8.230 nan 0.000 0.433 113 E N 0.384 120.602 120.200 0.030 0.000 2.072 113 E HA -0.230 4.120 4.350 0.000 0.000 0.191 113 E C 2.204 178.829 176.600 0.042 0.000 0.985 113 E CA 1.177 57.596 56.400 0.032 0.000 0.801 113 E CB 0.067 29.782 29.700 0.025 0.000 0.750 113 E HN 0.476 nan 8.360 nan 0.000 0.452 114 A N 0.514 123.357 122.820 0.038 0.000 1.969 114 A HA -0.094 4.226 4.320 0.000 0.000 0.218 114 A C 2.358 179.994 177.584 0.088 0.000 1.169 114 A CA 1.111 53.178 52.037 0.050 0.000 0.635 114 A CB -0.433 18.580 19.000 0.023 0.000 0.810 114 A HN 0.204 nan 8.150 nan 0.000 0.445 115 V N 0.048 120.006 119.914 0.073 0.000 2.358 115 V HA -0.269 3.851 4.120 0.000 0.000 0.246 115 V C 2.488 178.682 176.094 0.166 0.000 1.047 115 V CA 2.226 64.599 62.300 0.122 0.000 1.035 115 V CB -0.729 31.135 31.823 0.068 0.000 0.658 115 V HN 0.765 nan 8.190 nan 0.000 0.452 116 E N -0.005 120.253 120.200 0.097 0.000 2.070 116 E HA -0.313 4.037 4.350 0.000 0.000 0.197 116 E C 2.073 178.716 176.600 0.072 0.000 1.004 116 E CA 1.746 58.189 56.400 0.071 0.000 0.805 116 E CB -0.205 29.521 29.700 0.044 0.000 0.744 116 E HN 0.608 nan 8.360 nan 0.000 0.451 117 D N -0.431 120.020 120.400 0.084 0.000 2.106 117 D HA -0.193 4.447 4.640 0.000 0.000 0.191 117 D C 1.846 178.212 176.300 0.109 0.000 0.997 117 D CA 1.230 55.279 54.000 0.083 0.000 0.834 117 D CB -0.268 40.587 40.800 0.093 0.000 0.956 117 D HN 0.186 nan 8.370 nan 0.000 0.448 118 F N 1.755 121.726 119.950 0.035 0.000 2.063 118 F HA -0.274 4.253 4.527 0.000 0.000 0.298 118 F C 2.193 178.041 175.800 0.081 0.000 1.109 118 F CA 1.385 59.418 58.000 0.054 0.000 1.212 118 F CB -0.315 38.696 39.000 0.019 0.000 0.973 118 F HN -0.072 nan 8.300 nan 0.000 0.480 119 I N 0.856 121.351 120.570 -0.125 0.000 2.142 119 I HA -0.306 3.865 4.170 0.000 0.000 0.240 119 I C 2.105 178.126 176.117 -0.159 0.000 1.078 119 I CA 1.347 62.530 61.300 -0.196 0.000 1.343 119 I CB -1.862 36.128 38.000 -0.017 0.000 1.046 119 I HN 0.213 nan 8.210 nan 0.000 0.405 120 N N 1.725 120.379 118.700 -0.076 0.000 2.060 120 N HA -0.239 4.501 4.740 0.000 0.000 0.195 120 N C 1.930 177.392 175.510 -0.080 0.000 1.028 120 N CA 2.562 55.574 53.050 -0.063 0.000 0.861 120 N CB -0.749 37.722 38.487 -0.027 0.000 1.029 120 N HN 0.507 nan 8.380 nan 0.000 0.428 121 K N 0.186 120.540 120.400 -0.075 0.000 2.217 121 K HA -0.008 4.312 4.320 0.000 0.000 0.202 121 K C 2.079 178.628 176.600 -0.085 0.000 1.051 121 K CA 1.648 57.914 56.287 -0.036 0.000 0.952 121 K CB -1.183 31.352 32.500 0.059 0.000 0.736 121 K HN 0.474 nan 8.250 nan 0.000 0.453 122 T N -1.365 113.061 114.554 -0.213 0.000 3.081 122 T HA 0.014 4.364 4.350 0.000 0.000 0.255 122 T C 2.015 176.705 174.700 -0.017 0.000 1.113 122 T CA 1.282 63.270 62.100 -0.186 0.000 1.082 122 T CB -0.353 68.319 68.868 -0.327 0.000 0.939 122 T HN 0.323 nan 8.240 nan 0.000 0.506 123 S N 2.438 118.084 115.700 -0.090 0.000 2.400 123 S HA -0.005 4.465 4.470 0.000 0.000 0.232 123 S C -0.732 173.794 174.600 -0.122 0.000 1.025 123 S CA 1.400 59.550 58.200 -0.084 0.000 0.993 123 S CB -0.959 62.187 63.200 -0.089 0.000 0.808 123 S HN 0.560 nan 8.310 nan 0.000 0.478 124 P HA 0.010 nan 4.420 nan 0.000 0.229 124 P C 0.398 177.460 177.300 -0.396 0.000 1.160 124 P CA 0.848 63.731 63.100 -0.361 0.000 0.777 124 P CB -0.073 31.291 31.700 -0.559 0.000 0.814 125 Y N -0.701 119.505 120.300 -0.157 0.000 2.490 125 Y HA 0.445 4.995 4.550 0.000 0.000 0.285 125 Y C 1.085 176.969 175.900 -0.026 0.000 1.117 125 Y CA 0.131 58.190 58.100 -0.069 0.000 1.262 125 Y CB 0.044 38.482 38.460 -0.036 0.000 1.043 125 Y HN -0.152 nan 8.280 nan 0.000 0.553 126 A N -0.235 122.637 122.820 0.087 0.000 2.583 126 A HA 0.403 4.723 4.320 0.000 0.000 0.298 126 A C -1.276 176.303 177.584 -0.008 0.000 1.055 126 A CA -1.068 50.975 52.037 0.010 0.000 0.714 126 A CB 0.584 19.576 19.000 -0.013 0.000 1.277 126 A HN 0.138 nan 8.150 nan 0.000 0.406 127 Q N 0.633 120.415 119.800 -0.030 0.000 2.354 127 Q HA 0.566 4.906 4.340 0.000 0.000 0.244 127 Q C 0.284 176.282 176.000 -0.003 0.000 0.969 127 Q CA 0.211 56.001 55.803 -0.022 0.000 0.885 127 Q CB 1.039 29.764 28.738 -0.023 0.000 1.241 127 Q HN 0.888 nan 8.270 nan 0.000 0.461 128 T N -2.539 112.014 114.554 -0.002 0.000 2.900 128 T HA 0.632 4.983 4.350 0.000 0.000 0.295 128 T C -0.834 173.854 174.700 -0.021 0.000 1.044 128 T CA -0.819 61.288 62.100 0.013 0.000 0.995 128 T CB 1.352 70.236 68.868 0.027 0.000 1.072 128 T HN 0.276 nan 8.240 nan 0.000 0.473 129 V N 2.701 122.586 119.914 -0.049 0.000 2.409 129 V HA 0.442 4.562 4.120 0.000 0.000 0.290 129 V C 0.149 176.067 176.094 -0.294 0.000 1.017 129 V CA -0.744 61.449 62.300 -0.178 0.000 0.841 129 V CB 1.558 33.261 31.823 -0.202 0.000 1.003 129 V HN 1.134 nan 8.190 nan 0.000 0.426 130 T N 4.891 119.302 114.554 -0.238 0.000 2.749 130 T HA 0.362 4.712 4.350 0.000 0.000 0.295 130 T C -0.189 174.337 174.700 -0.290 0.000 0.936 130 T CA -0.171 61.822 62.100 -0.179 0.000 1.060 130 T CB -0.119 68.722 68.868 -0.044 0.000 0.904 130 T HN 0.581 nan 8.240 nan 0.000 0.500 131 H N 2.783 121.851 119.070 -0.003 0.000 2.661 131 H HA 0.290 4.846 4.556 0.000 0.000 0.290 131 H C -0.048 175.216 175.328 -0.106 0.000 1.082 131 H CA -0.509 55.505 56.048 -0.056 0.000 1.234 131 H CB 0.423 30.167 29.762 -0.031 0.000 1.387 131 H HN 0.310 nan 8.280 nan 0.000 0.476 132 V N 5.144 125.009 119.914 -0.081 0.000 2.655 132 V HA -0.030 4.090 4.120 0.000 0.000 0.300 132 V C 1.139 177.055 176.094 -0.297 0.000 1.044 132 V CA -0.030 62.174 62.300 -0.160 0.000 1.095 132 V CB 0.276 31.995 31.823 -0.172 0.000 0.952 132 V HN 0.557 nan 8.190 nan 0.000 0.485 133 I N 4.821 125.293 120.570 -0.165 0.000 2.396 133 I HA 0.189 4.359 4.170 0.000 0.000 0.289 133 I C 0.723 176.812 176.117 -0.045 0.000 1.056 133 I CA 0.382 61.611 61.300 -0.118 0.000 1.365 133 I CB 0.583 38.575 38.000 -0.013 0.000 1.407 133 I HN 0.564 nan 8.210 nan 0.000 0.509 134 F N 3.234 123.206 119.950 0.037 0.000 2.219 134 F HA -0.019 4.508 4.527 0.000 0.000 0.294 134 F C 1.364 177.178 175.800 0.024 0.000 1.086 134 F CA 0.343 58.360 58.000 0.029 0.000 1.330 134 F CB 0.218 39.235 39.000 0.028 0.000 1.047 134 F HN 0.650 nan 8.300 nan 0.000 0.495 135 S N -1.443 114.396 115.700 0.231 0.000 2.656 135 S HA 0.319 4.789 4.470 0.000 0.000 0.265 135 S C -1.380 173.282 174.600 0.104 0.000 1.132 135 S CA -1.147 57.137 58.200 0.139 0.000 0.819 135 S CB 2.294 65.564 63.200 0.117 0.000 1.119 135 S HN 0.106 nan 8.310 nan 0.000 0.476 136 E N 0.019 120.265 120.200 0.076 0.000 2.272 136 E HA 0.577 4.927 4.350 0.000 0.000 0.269 136 E C -1.371 175.259 176.600 0.050 0.000 0.877 136 E CA -0.802 55.636 56.400 0.062 0.000 0.755 136 E CB 1.591 31.325 29.700 0.055 0.000 1.192 136 E HN 0.624 nan 8.360 nan 0.000 0.422 137 I N 3.202 123.798 120.570 0.044 0.000 2.342 137 I HA 0.088 4.258 4.170 0.000 0.000 0.291 137 I C -0.067 176.067 176.117 0.029 0.000 1.010 137 I CA -0.455 60.865 61.300 0.033 0.000 1.308 137 I CB 0.969 38.987 38.000 0.029 0.000 1.400 137 I HN 0.535 nan 8.210 nan 0.000 0.488 138 D N 4.543 124.957 120.400 0.024 0.000 2.371 138 D HA 0.051 4.691 4.640 0.000 0.000 0.256 138 D C 0.833 177.143 176.300 0.016 0.000 1.193 138 D CA -0.020 53.993 54.000 0.021 0.000 0.881 138 D CB 0.915 41.727 40.800 0.019 0.000 1.143 138 D HN 0.642 nan 8.370 nan 0.000 0.473 139 T N -0.429 114.133 114.554 0.014 0.000 3.091 139 T HA 0.419 4.769 4.350 0.000 0.000 0.277 139 T C 0.698 175.402 174.700 0.006 0.000 0.996 139 T CA -0.161 61.944 62.100 0.008 0.000 0.897 139 T CB -0.034 68.837 68.868 0.005 0.000 1.109 139 T HN 0.393 nan 8.240 nan 0.000 0.534 140 K N 0.000 120.405 120.400 0.009 0.000 2.780 140 K HA 0.000 4.320 4.320 0.000 0.000 0.191 140 K CA 0.000 56.292 56.287 0.008 0.000 0.838 140 K CB 0.000 32.508 32.500 0.013 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543