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 1div_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVIFLKDVK GKGKKGEIKN VADGYANNFL FKQGLAIEAT PANLKALEAQ DATA SEQUENCE KQKEQRQAAE ELANAKKLKE QLEKLTVTIP AKAGEGGRLF GSITSKQIAE DATA SEQUENCE SLQAQHGLKL DKRKIELADA IRALGYTNVP VKLHPEVTAT LKVHVTEQK 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 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.346 55.300 0.076 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 K N 4.178 124.617 120.400 0.064 0.000 2.382 2 K HA 0.330 nan 4.320 nan 0.000 0.275 2 K C -1.739 174.884 176.600 0.040 0.000 1.009 2 K CA -0.160 56.160 56.287 0.054 0.000 0.970 2 K CB 0.275 32.805 32.500 0.049 0.000 0.934 2 K HN 0.059 8.344 8.250 0.058 0.000 0.479 3 V N 2.620 122.523 119.914 -0.017 0.000 2.971 3 V HA 0.555 nan 4.120 nan 0.000 0.309 3 V C -1.865 174.140 176.094 -0.149 0.000 1.130 3 V CA -1.643 60.575 62.300 -0.138 0.000 0.964 3 V CB 4.513 36.125 31.823 -0.351 0.000 1.029 3 V HN 0.508 8.589 8.190 0.007 0.113 0.427 4 I N 6.177 126.655 120.570 -0.152 0.000 2.287 4 I HA 0.368 nan 4.170 nan 0.000 0.290 4 I C -0.285 175.765 176.117 -0.111 0.000 1.069 4 I CA -3.060 58.207 61.300 -0.055 0.000 1.237 4 I CB -1.377 36.612 38.000 -0.018 0.000 1.418 4 I HN 0.396 8.504 8.210 -0.169 0.000 0.481 5 F N 8.293 128.205 119.950 -0.064 0.000 2.541 5 F HA -0.211 nan 4.527 nan 0.000 0.378 5 F C -0.338 175.427 175.800 -0.057 0.000 1.068 5 F CA 1.937 59.894 58.000 -0.072 0.000 1.199 5 F CB -0.477 38.496 39.000 -0.045 0.000 1.091 5 F HN 0.264 8.763 8.300 0.332 0.000 0.555 6 L N 3.659 124.933 121.223 0.084 0.000 2.354 6 L HA -0.121 nan 4.340 nan 0.000 0.212 6 L C -0.054 176.853 176.870 0.063 0.000 1.091 6 L CA 1.147 56.014 54.840 0.046 0.000 0.828 6 L CB 0.305 42.359 42.059 -0.009 0.000 0.973 6 L HN 0.873 8.994 8.230 0.008 0.114 0.461 7 K N -1.748 118.709 120.400 0.096 0.000 2.904 7 K HA 0.069 nan 4.320 nan 0.000 0.257 7 K C -1.413 175.230 176.600 0.072 0.000 1.834 7 K CA 0.947 57.275 56.287 0.068 0.000 1.045 7 K CB 1.325 33.850 32.500 0.042 0.000 2.283 7 K HN -0.454 7.882 8.250 0.143 0.000 0.397 8 D N -0.286 120.164 120.400 0.083 0.000 2.668 8 D HA -0.293 nan 4.640 nan 0.000 0.285 8 D C -0.197 176.093 176.300 -0.017 0.000 1.492 8 D CA 2.128 56.159 54.000 0.052 0.000 1.237 8 D CB -1.059 39.787 40.800 0.077 0.000 1.153 8 D HN -0.100 8.322 8.370 0.086 0.000 0.571 9 V N 4.705 124.572 119.914 -0.077 0.000 5.335 9 V HA 0.141 nan 4.120 nan 0.000 0.307 9 V C -0.269 175.762 176.094 -0.105 0.000 1.594 9 V CA -0.994 61.199 62.300 -0.179 0.000 0.784 9 V CB 2.596 34.281 31.823 -0.230 0.000 1.311 9 V HN -0.533 7.633 8.190 -0.041 0.000 0.439 10 K N 2.813 123.154 120.400 -0.099 0.000 2.121 10 K HA -0.022 nan 4.320 nan 0.000 0.235 10 K C 0.136 176.709 176.600 -0.044 0.000 1.200 10 K CA -1.196 55.052 56.287 -0.064 0.000 1.115 10 K CB -2.206 30.258 32.500 -0.060 0.000 1.474 10 K HN 0.301 8.481 8.250 -0.116 0.000 0.295 11 G N 4.618 113.397 108.800 -0.035 0.000 2.866 11 G HA2 -0.447 nan 3.960 nan 0.000 0.274 11 G HA3 -0.447 nan 3.960 nan 0.000 0.274 11 G C -0.970 173.921 174.900 -0.016 0.000 1.413 11 G CA 0.449 45.537 45.100 -0.021 0.000 0.997 11 G HN 0.304 8.539 8.290 -0.039 0.032 0.559 12 K N 5.769 126.163 120.400 -0.011 0.000 2.473 12 K HA 0.304 nan 4.320 nan 0.000 0.246 12 K C 0.238 176.837 176.600 -0.001 0.000 1.011 12 K CA -1.964 54.323 56.287 0.001 0.000 0.984 12 K CB -0.270 32.234 32.500 0.006 0.000 1.250 12 K HN -0.195 8.048 8.250 -0.013 0.000 0.454 13 G N 3.484 112.281 108.800 -0.004 0.000 2.990 13 G HA2 -0.116 nan 3.960 nan 0.000 0.206 13 G HA3 -0.116 nan 3.960 nan 0.000 0.206 13 G C -0.240 174.684 174.900 0.040 0.000 1.169 13 G CA 0.647 45.743 45.100 -0.008 0.000 0.819 13 G HN 0.596 8.884 8.290 -0.003 0.000 0.517 14 K N 0.089 120.514 120.400 0.042 0.000 2.362 14 K HA -0.316 nan 4.320 nan 0.000 0.202 14 K C 0.931 177.553 176.600 0.035 0.000 1.045 14 K CA 1.854 58.168 56.287 0.044 0.000 0.936 14 K CB -1.727 30.791 32.500 0.030 0.000 0.747 14 K HN -0.011 8.139 8.250 0.032 0.120 0.467 15 K N -2.864 117.551 120.400 0.026 0.000 2.074 15 K HA -0.279 nan 4.320 nan 0.000 0.209 15 K C 0.710 177.328 176.600 0.029 0.000 1.048 15 K CA 1.501 57.801 56.287 0.022 0.000 0.926 15 K CB 0.129 32.636 32.500 0.013 0.000 0.713 15 K HN -0.384 7.806 8.250 0.021 0.072 0.444 16 G N -4.891 103.935 108.800 0.042 0.000 2.828 16 G HA2 -0.123 nan 3.960 nan 0.000 0.226 16 G HA3 -0.123 nan 3.960 nan 0.000 0.226 16 G C -1.312 173.631 174.900 0.072 0.000 1.090 16 G CA -0.347 44.785 45.100 0.053 0.000 1.035 16 G HN -0.398 7.910 8.290 0.045 0.010 0.578 17 E N 2.309 122.565 120.200 0.092 0.000 1.939 17 E HA -0.124 nan 4.350 nan 0.000 0.259 17 E C -1.204 175.541 176.600 0.242 0.000 1.259 17 E CA -0.538 55.922 56.400 0.101 0.000 0.971 17 E CB -0.371 29.324 29.700 -0.009 0.000 1.055 17 E HN -0.208 8.207 8.360 0.091 0.000 0.420 18 I N 5.197 125.863 120.570 0.160 0.000 2.308 18 I HA 0.163 nan 4.170 nan 0.000 0.293 18 I C -1.976 174.248 176.117 0.179 0.000 1.078 18 I CA -0.766 60.629 61.300 0.159 0.000 1.292 18 I CB 0.355 38.407 38.000 0.086 0.000 1.423 18 I HN -0.178 8.093 8.210 0.103 0.000 0.493 19 K N 9.495 130.057 120.400 0.270 0.000 2.371 19 K HA 0.301 nan 4.320 nan 0.000 0.251 19 K C -2.007 174.693 176.600 0.166 0.000 0.934 19 K CA -1.908 54.536 56.287 0.262 0.000 0.798 19 K CB 3.771 36.560 32.500 0.481 0.000 1.204 19 K HN 0.419 8.849 8.250 0.299 0.000 0.427 20 N N 4.323 123.099 118.700 0.127 0.000 2.415 20 N HA 0.072 nan 4.740 nan 0.000 0.250 20 N C -0.058 175.517 175.510 0.109 0.000 1.127 20 N CA 0.061 53.167 53.050 0.093 0.000 0.945 20 N CB -0.106 38.426 38.487 0.074 0.000 1.196 20 N HN 0.148 8.601 8.380 0.122 0.000 0.499 21 V N 0.131 120.105 119.914 0.100 0.000 2.837 21 V HA 0.277 nan 4.120 nan 0.000 0.310 21 V C -0.866 175.323 176.094 0.158 0.000 1.059 21 V CA -2.583 59.802 62.300 0.143 0.000 1.004 21 V CB 2.062 33.958 31.823 0.121 0.000 1.045 21 V HN 0.092 8.320 8.190 0.064 0.000 0.465 22 A N 2.172 125.108 122.820 0.194 0.000 2.524 22 A HA 0.053 nan 4.320 nan 0.000 0.250 22 A C -0.065 177.647 177.584 0.212 0.000 1.078 22 A CA 0.036 52.175 52.037 0.171 0.000 0.761 22 A CB 0.070 19.148 19.000 0.130 0.000 1.012 22 A HN 0.101 8.378 8.150 0.211 0.000 0.500 23 D N 0.628 121.110 120.400 0.136 0.000 2.400 23 D HA -0.108 nan 4.640 nan 0.000 0.238 23 D C 1.425 177.788 176.300 0.106 0.000 1.157 23 D CA 0.625 54.690 54.000 0.107 0.000 0.889 23 D CB 0.586 41.418 40.800 0.052 0.000 1.199 23 D HN -0.175 8.258 8.370 0.104 0.000 0.436 24 G N 1.048 109.882 108.800 0.056 0.000 5.347 24 G HA2 -0.539 nan 3.960 nan 0.000 0.299 24 G HA3 -0.539 nan 3.960 nan 0.000 0.299 24 G C 0.324 175.253 174.900 0.048 0.000 1.492 24 G CA 0.837 45.952 45.100 0.025 0.000 0.991 24 G HN 0.771 9.384 8.290 0.023 -0.309 0.749 25 Y N 5.445 125.761 120.300 0.026 0.000 2.139 25 Y HA -0.562 nan 4.550 nan 0.000 0.282 25 Y C 0.946 176.926 175.900 0.133 0.000 1.179 25 Y CA 3.143 61.294 58.100 0.085 0.000 1.161 25 Y CB -0.194 38.369 38.460 0.171 0.000 0.970 25 Y HN -0.612 7.790 8.280 0.260 0.035 0.511 26 A N -1.801 121.074 122.820 0.092 0.000 1.834 26 A HA -0.461 nan 4.320 nan 0.000 0.216 26 A C 1.704 179.473 177.584 0.308 0.000 1.203 26 A CA 3.490 55.587 52.037 0.100 0.000 0.621 26 A CB -1.191 18.001 19.000 0.320 0.000 0.841 26 A HN 0.223 8.550 8.150 0.294 -0.001 0.446 27 N N -3.602 115.271 118.700 0.288 0.000 2.609 27 N HA -0.323 nan 4.740 nan 0.000 0.190 27 N C 1.077 176.542 175.510 -0.076 0.000 1.157 27 N CA 2.254 55.317 53.050 0.022 0.000 0.918 27 N CB -0.718 37.545 38.487 -0.372 0.000 0.978 27 N HN 0.400 8.878 8.380 0.163 0.000 0.448 28 N N -1.794 116.793 118.700 -0.189 0.000 2.332 28 N HA 0.066 nan 4.740 nan 0.000 0.190 28 N C 0.029 175.174 175.510 -0.608 0.000 1.117 28 N CA 2.114 54.901 53.050 -0.438 0.000 0.883 28 N CB 1.917 40.037 38.487 -0.611 0.000 1.089 28 N HN 0.015 8.067 8.380 -0.172 0.225 0.480 29 F N -2.619 117.212 119.950 -0.198 0.000 2.362 29 F HA 0.177 nan 4.527 nan 0.000 0.264 29 F C 0.702 176.372 175.800 -0.217 0.000 0.905 29 F CA 1.738 59.598 58.000 -0.234 0.000 1.142 29 F CB 0.495 39.268 39.000 -0.378 0.000 1.250 29 F HN -0.037 8.079 8.300 -0.307 0.000 0.771 30 L N -0.236 120.901 121.223 -0.143 0.000 1.956 30 L HA -0.446 nan 4.340 nan 0.000 0.216 30 L C 1.922 178.683 176.870 -0.182 0.000 1.073 30 L CA 4.384 59.103 54.840 -0.202 0.000 0.762 30 L CB -0.361 41.471 42.059 -0.377 0.000 0.889 30 L HN -0.442 7.589 8.230 -0.332 0.000 0.433 31 F N -3.708 116.160 119.950 -0.136 0.000 2.307 31 F HA -0.401 nan 4.527 nan 0.000 0.301 31 F C 2.472 178.226 175.800 -0.076 0.000 1.076 31 F CA 3.272 61.209 58.000 -0.105 0.000 1.383 31 F CB -0.610 38.322 39.000 -0.114 0.000 1.055 31 F HN -0.118 8.052 8.300 -0.029 0.113 0.526 32 K N -1.499 118.954 120.400 0.088 0.000 2.076 32 K HA -0.113 nan 4.320 nan 0.000 0.204 32 K C 0.874 177.501 176.600 0.045 0.000 1.051 32 K CA 1.991 58.311 56.287 0.054 0.000 0.949 32 K CB -0.161 32.360 32.500 0.036 0.000 0.726 32 K HN -0.766 7.343 8.250 0.062 0.178 0.443 33 Q N -3.051 116.770 119.800 0.036 0.000 2.217 33 Q HA 0.237 nan 4.340 nan 0.000 0.226 33 Q C 0.530 176.532 176.000 0.003 0.000 0.875 33 Q CA -1.196 54.622 55.803 0.025 0.000 0.974 33 Q CB -0.762 27.995 28.738 0.033 0.000 1.079 33 Q HN -0.064 8.141 8.270 0.030 0.083 0.463 34 G N -0.633 108.163 108.800 -0.007 0.000 2.200 34 G HA2 -0.420 nan 3.960 nan 0.000 0.267 34 G HA3 -0.420 nan 3.960 nan 0.000 0.267 34 G C -0.171 174.695 174.900 -0.057 0.000 0.993 34 G CA 1.657 46.743 45.100 -0.024 0.000 0.701 34 G HN -0.234 7.969 8.290 0.007 0.092 0.524 35 L N -1.024 120.154 121.223 -0.076 0.000 2.046 35 L HA -0.184 nan 4.340 nan 0.000 0.208 35 L C -0.620 176.159 176.870 -0.151 0.000 1.077 35 L CA 2.357 57.160 54.840 -0.062 0.000 0.747 35 L CB 0.333 42.373 42.059 -0.030 0.000 0.896 35 L HN -0.240 7.869 8.230 -0.070 0.078 0.432 36 A N -5.547 117.045 122.820 -0.379 0.000 2.530 36 A HA 0.498 nan 4.320 nan 0.000 0.288 36 A C -2.047 175.120 177.584 -0.696 0.000 1.172 36 A CA -1.238 50.440 52.037 -0.598 0.000 0.733 36 A CB 3.098 21.528 19.000 -0.951 0.000 1.320 36 A HN -1.021 6.889 8.150 -0.399 0.000 0.419 37 I N -1.823 118.396 120.570 -0.584 0.000 3.095 37 I HA 0.195 nan 4.170 nan 0.000 0.310 37 I C -1.934 174.193 176.117 0.015 0.000 1.196 37 I CA -2.503 58.646 61.300 -0.252 0.000 0.985 37 I CB 5.093 43.070 38.000 -0.038 0.000 1.250 37 I HN 0.316 8.131 8.210 -0.494 0.098 0.446 38 E N 3.350 123.821 120.200 0.453 0.000 2.417 38 E HA -0.049 nan 4.350 nan 0.000 0.261 38 E C -0.093 176.587 176.600 0.133 0.000 1.000 38 E CA 1.013 57.616 56.400 0.337 0.000 0.919 38 E CB -0.425 29.383 29.700 0.179 0.000 0.955 38 E HN 0.472 9.166 8.360 0.556 0.000 0.455 39 A N 7.586 130.465 122.820 0.098 0.000 2.958 39 A HA 0.044 nan 4.320 nan 0.000 0.247 39 A C -0.607 177.004 177.584 0.046 0.000 1.679 39 A CA -0.186 51.883 52.037 0.053 0.000 1.345 39 A CB -1.346 17.681 19.000 0.044 0.000 1.013 39 A HN 0.143 8.368 8.150 0.125 0.000 0.641 40 T N -1.182 113.399 114.554 0.045 0.000 2.918 40 T HA 0.123 nan 4.350 nan 0.000 0.302 40 T C -0.907 173.808 174.700 0.025 0.000 1.045 40 T CA -2.705 59.413 62.100 0.030 0.000 1.114 40 T CB -0.305 68.578 68.868 0.026 0.000 0.965 40 T HN -0.215 7.976 8.240 0.054 0.081 0.540 41 P HA -0.105 nan 4.420 nan 0.000 0.229 41 P C -0.069 177.241 177.300 0.016 0.000 1.150 41 P CA 1.840 64.950 63.100 0.017 0.000 0.765 41 P CB 0.053 31.762 31.700 0.014 0.000 0.783 42 A N -0.488 122.342 122.820 0.016 0.000 1.909 42 A HA 0.004 nan 4.320 nan 0.000 0.209 42 A C 1.131 178.725 177.584 0.018 0.000 1.247 42 A CA 2.290 54.336 52.037 0.015 0.000 0.660 42 A CB 0.310 19.318 19.000 0.013 0.000 0.910 42 A HN 0.028 8.100 8.150 0.017 0.088 0.465 43 N N -1.114 117.599 118.700 0.021 0.000 2.575 43 N HA -0.187 nan 4.740 nan 0.000 0.192 43 N C 0.685 176.209 175.510 0.024 0.000 1.200 43 N CA 2.175 55.239 53.050 0.024 0.000 0.897 43 N CB 0.172 38.677 38.487 0.030 0.000 0.990 43 N HN -0.479 7.915 8.380 0.023 0.000 0.449 44 L N -1.064 120.173 121.223 0.023 0.000 2.362 44 L HA 0.071 nan 4.340 nan 0.000 0.204 44 L C 0.911 177.793 176.870 0.021 0.000 1.060 44 L CA 1.684 56.539 54.840 0.024 0.000 0.827 44 L CB 0.025 42.099 42.059 0.024 0.000 1.027 44 L HN -0.264 7.962 8.230 0.022 0.017 0.474 45 K N -0.274 120.137 120.400 0.018 0.000 2.103 45 K HA -0.229 nan 4.320 nan 0.000 0.204 45 K C 2.096 178.705 176.600 0.015 0.000 1.052 45 K CA 2.629 58.925 56.287 0.015 0.000 0.945 45 K CB -0.262 32.245 32.500 0.013 0.000 0.722 45 K HN -0.714 7.546 8.250 0.018 0.000 0.443 46 A N -1.038 121.791 122.820 0.015 0.000 2.070 46 A HA -0.195 nan 4.320 nan 0.000 0.220 46 A C 2.219 179.812 177.584 0.016 0.000 1.159 46 A CA 2.889 54.935 52.037 0.015 0.000 0.656 46 A CB -1.066 17.943 19.000 0.015 0.000 0.800 46 A HN 0.301 8.355 8.150 0.016 0.106 0.453 47 L N -1.765 119.469 121.223 0.018 0.000 2.068 47 L HA -0.195 nan 4.340 nan 0.000 0.204 47 L C 1.599 178.481 176.870 0.019 0.000 1.076 47 L CA 2.834 57.686 54.840 0.020 0.000 0.753 47 L CB -0.149 41.925 42.059 0.024 0.000 0.910 47 L HN -0.517 7.579 8.230 0.019 0.146 0.439 48 E N -0.610 119.601 120.200 0.018 0.000 2.086 48 E HA -0.491 nan 4.350 nan 0.000 0.200 48 E C 2.249 178.857 176.600 0.014 0.000 1.012 48 E CA 2.918 59.328 56.400 0.016 0.000 0.812 48 E CB -0.711 28.998 29.700 0.015 0.000 0.743 48 E HN -0.365 7.944 8.360 0.019 0.063 0.453 49 A N -2.226 120.602 122.820 0.013 0.000 1.883 49 A HA -0.346 nan 4.320 nan 0.000 0.217 49 A C 2.022 179.613 177.584 0.012 0.000 1.186 49 A CA 3.483 55.527 52.037 0.011 0.000 0.624 49 A CB -0.831 18.175 19.000 0.011 0.000 0.822 49 A HN 0.014 8.171 8.150 0.014 0.002 0.444 50 Q N -1.768 118.040 119.800 0.013 0.000 2.079 50 Q HA -0.301 nan 4.340 nan 0.000 0.200 50 Q C 2.332 178.339 176.000 0.013 0.000 0.974 50 Q CA 3.025 58.836 55.803 0.013 0.000 0.840 50 Q CB -0.703 28.044 28.738 0.014 0.000 0.898 50 Q HN -0.486 7.711 8.270 0.014 0.081 0.430 51 K N -0.260 120.149 120.400 0.014 0.000 2.097 51 K HA -0.353 nan 4.320 nan 0.000 0.205 51 K C 2.821 179.428 176.600 0.012 0.000 1.050 51 K CA 3.005 59.301 56.287 0.014 0.000 0.938 51 K CB -0.371 32.138 32.500 0.015 0.000 0.718 51 K HN -0.187 8.072 8.250 0.015 0.000 0.442 52 Q N -1.427 118.379 119.800 0.011 0.000 2.167 52 Q HA -0.214 nan 4.340 nan 0.000 0.202 52 Q C 2.217 178.223 176.000 0.009 0.000 0.970 52 Q CA 2.843 58.652 55.803 0.010 0.000 0.855 52 Q CB -0.419 28.324 28.738 0.009 0.000 0.911 52 Q HN 0.148 8.326 8.270 0.012 0.100 0.438 53 K N -0.192 120.214 120.400 0.009 0.000 2.116 53 K HA -0.205 nan 4.320 nan 0.000 0.203 53 K C 2.208 178.814 176.600 0.010 0.000 1.052 53 K CA 2.867 59.159 56.287 0.009 0.000 0.952 53 K CB -0.729 31.776 32.500 0.009 0.000 0.729 53 K HN -0.122 8.038 8.250 0.010 0.096 0.446 54 E N 0.182 120.388 120.200 0.011 0.000 2.110 54 E HA -0.431 nan 4.350 nan 0.000 0.193 54 E C 2.144 178.752 176.600 0.013 0.000 0.988 54 E CA 3.166 59.574 56.400 0.013 0.000 0.804 54 E CB -0.404 29.304 29.700 0.013 0.000 0.745 54 E HN 0.095 8.462 8.360 0.011 0.000 0.458 55 Q N -1.190 118.617 119.800 0.012 0.000 2.172 55 Q HA -0.251 nan 4.340 nan 0.000 0.200 55 Q C 2.233 178.238 176.000 0.009 0.000 0.964 55 Q CA 2.747 58.557 55.803 0.011 0.000 0.855 55 Q CB 0.005 28.750 28.738 0.010 0.000 0.918 55 Q HN -0.286 7.974 8.270 0.011 0.017 0.444 56 R N -0.304 120.200 120.500 0.007 0.000 2.073 56 R HA -0.279 nan 4.340 nan 0.000 0.229 56 R C 2.352 178.654 176.300 0.003 0.000 1.120 56 R CA 3.010 59.112 56.100 0.004 0.000 0.967 56 R CB -0.172 30.130 30.300 0.003 0.000 0.862 56 R HN -0.657 7.510 8.270 0.008 0.108 0.436 57 Q N -0.650 119.153 119.800 0.006 0.000 2.002 57 Q HA -0.372 nan 4.340 nan 0.000 0.204 57 Q C 2.286 178.291 176.000 0.008 0.000 0.988 57 Q CA 3.110 58.917 55.803 0.007 0.000 0.843 57 Q CB -0.193 28.552 28.738 0.011 0.000 0.908 57 Q HN 0.016 8.290 8.270 0.008 0.000 0.420 58 A N -1.658 121.171 122.820 0.016 0.000 1.997 58 A HA -0.335 nan 4.320 nan 0.000 0.221 58 A C 1.676 179.265 177.584 0.007 0.000 1.172 58 A CA 3.033 55.086 52.037 0.026 0.000 0.645 58 A CB -0.811 18.209 19.000 0.034 0.000 0.813 58 A HN -0.144 8.016 8.150 0.016 0.000 0.454 59 A N -3.920 118.897 122.820 -0.004 0.000 1.975 59 A HA -0.078 nan 4.320 nan 0.000 0.215 59 A C 2.340 179.903 177.584 -0.035 0.000 1.170 59 A CA 2.425 54.449 52.037 -0.021 0.000 0.656 59 A CB -0.574 18.419 19.000 -0.012 0.000 0.821 59 A HN -0.534 7.476 8.150 0.001 0.140 0.449 60 E N -0.466 119.720 120.200 -0.024 0.000 2.028 60 E HA -0.320 nan 4.350 nan 0.000 0.191 60 E C 2.426 179.001 176.600 -0.042 0.000 0.988 60 E CA 3.002 59.387 56.400 -0.026 0.000 0.799 60 E CB -0.362 29.330 29.700 -0.013 0.000 0.755 60 E HN -0.275 7.967 8.360 -0.013 0.111 0.447 61 E N 0.250 120.429 120.200 -0.036 0.000 2.065 61 E HA -0.374 nan 4.350 nan 0.000 0.201 61 E C 2.480 178.999 176.600 -0.136 0.000 1.016 61 E CA 2.987 59.359 56.400 -0.047 0.000 0.818 61 E CB -0.274 29.426 29.700 0.000 0.000 0.749 61 E HN -0.027 8.322 8.360 -0.019 0.000 0.453 62 L N -1.365 119.733 121.223 -0.208 0.000 2.042 62 L HA -0.296 nan 4.340 nan 0.000 0.210 62 L C 1.696 178.429 176.870 -0.227 0.000 1.076 62 L CA 3.084 57.689 54.840 -0.393 0.000 0.749 62 L CB -0.462 41.411 42.059 -0.310 0.000 0.893 62 L HN -0.584 7.566 8.230 -0.134 0.000 0.432 63 A N -1.770 120.973 122.820 -0.128 0.000 1.933 63 A HA -0.390 nan 4.320 nan 0.000 0.218 63 A C 2.184 179.727 177.584 -0.069 0.000 1.175 63 A CA 3.197 55.185 52.037 -0.082 0.000 0.628 63 A CB -0.690 18.279 19.000 -0.053 0.000 0.814 63 A HN -0.146 7.860 8.150 -0.109 0.079 0.444 64 N N -0.937 117.722 118.700 -0.068 0.000 2.135 64 N HA -0.287 nan 4.740 nan 0.000 0.186 64 N C 2.035 177.516 175.510 -0.048 0.000 1.027 64 N CA 2.685 55.708 53.050 -0.045 0.000 0.849 64 N CB -0.348 38.120 38.487 -0.031 0.000 1.002 64 N HN 0.072 8.292 8.380 -0.077 0.113 0.425 65 A N 0.982 123.758 122.820 -0.073 0.000 1.917 65 A HA -0.357 nan 4.320 nan 0.000 0.219 65 A C 2.107 179.664 177.584 -0.045 0.000 1.182 65 A CA 3.378 55.383 52.037 -0.052 0.000 0.633 65 A CB -0.763 18.186 19.000 -0.085 0.000 0.819 65 A HN 0.474 8.561 8.150 -0.105 0.000 0.448 66 K N -3.704 116.655 120.400 -0.068 0.000 2.097 66 K HA -0.318 nan 4.320 nan 0.000 0.205 66 K C 2.496 179.079 176.600 -0.028 0.000 1.050 66 K CA 3.202 59.462 56.287 -0.045 0.000 0.938 66 K CB -0.135 32.333 32.500 -0.053 0.000 0.718 66 K HN -0.095 8.089 8.250 -0.101 0.005 0.442 67 K N -0.060 120.324 120.400 -0.028 0.000 2.076 67 K HA -0.154 nan 4.320 nan 0.000 0.204 67 K C 1.950 178.542 176.600 -0.015 0.000 1.051 67 K CA 2.480 58.756 56.287 -0.019 0.000 0.949 67 K CB -0.268 32.222 32.500 -0.017 0.000 0.726 67 K HN -0.648 7.481 8.250 -0.036 0.099 0.443 68 L N 0.982 122.196 121.223 -0.014 0.000 2.131 68 L HA -0.304 nan 4.340 nan 0.000 0.210 68 L C 1.396 178.259 176.870 -0.010 0.000 1.092 68 L CA 2.520 57.354 54.840 -0.010 0.000 0.759 68 L CB -0.592 41.464 42.059 -0.006 0.000 0.903 68 L HN 0.370 8.588 8.230 -0.019 0.000 0.435 69 K N -1.653 118.741 120.400 -0.010 0.000 2.211 69 K HA -0.374 nan 4.320 nan 0.000 0.203 69 K C 2.012 178.604 176.600 -0.013 0.000 1.050 69 K CA 3.442 59.724 56.287 -0.008 0.000 0.945 69 K CB -0.354 32.144 32.500 -0.004 0.000 0.732 69 K HN 0.061 8.196 8.250 -0.012 0.108 0.451 70 E N -1.339 118.853 120.200 -0.013 0.000 2.112 70 E HA -0.263 nan 4.350 nan 0.000 0.190 70 E C 1.712 178.302 176.600 -0.015 0.000 0.979 70 E CA 2.378 58.770 56.400 -0.013 0.000 0.814 70 E CB -0.052 29.641 29.700 -0.011 0.000 0.762 70 E HN -0.439 7.767 8.360 -0.013 0.147 0.460 71 Q N -1.953 117.838 119.800 -0.015 0.000 2.020 71 Q HA -0.251 nan 4.340 nan 0.000 0.202 71 Q C 2.855 178.832 176.000 -0.037 0.000 0.982 71 Q CA 2.724 58.517 55.803 -0.018 0.000 0.838 71 Q CB 0.362 29.093 28.738 -0.011 0.000 0.899 71 Q HN -0.597 7.586 8.270 -0.013 0.079 0.423 72 L N -1.047 120.151 121.223 -0.042 0.000 2.042 72 L HA -0.352 nan 4.340 nan 0.000 0.210 72 L C 2.349 179.182 176.870 -0.062 0.000 1.076 72 L CA 2.774 57.575 54.840 -0.065 0.000 0.749 72 L CB -0.272 41.760 42.059 -0.046 0.000 0.893 72 L HN -0.202 8.010 8.230 -0.030 0.000 0.432 73 E N -2.823 117.354 120.200 -0.038 0.000 2.533 73 E HA -0.209 nan 4.350 nan 0.000 0.201 73 E C 0.613 177.196 176.600 -0.029 0.000 1.097 73 E CA 1.878 58.260 56.400 -0.030 0.000 0.887 73 E CB -0.747 28.941 29.700 -0.020 0.000 0.855 73 E HN -0.469 7.873 8.360 -0.030 0.000 0.540 74 K N -3.062 117.317 120.400 -0.035 0.000 2.370 74 K HA 0.018 nan 4.320 nan 0.000 0.194 74 K C 0.356 176.941 176.600 -0.025 0.000 1.070 74 K CA 0.600 56.874 56.287 -0.021 0.000 0.998 74 K CB 1.143 33.636 32.500 -0.011 0.000 0.911 74 K HN -0.411 7.726 8.250 -0.045 0.086 0.533 75 L N -0.272 120.905 121.223 -0.077 0.000 2.464 75 L HA 0.083 nan 4.340 nan 0.000 0.224 75 L C -0.007 176.828 176.870 -0.059 0.000 1.219 75 L CA 0.109 54.862 54.840 -0.146 0.000 0.831 75 L CB 0.394 42.176 42.059 -0.462 0.000 1.284 75 L HN -0.636 7.427 8.230 -0.092 0.112 0.522 76 T N 0.033 114.574 114.554 -0.023 0.000 4.054 76 T HA 0.153 nan 4.350 nan 0.000 0.353 76 T C -1.115 173.701 174.700 0.193 0.000 0.979 76 T CA 0.178 62.342 62.100 0.107 0.000 1.047 76 T CB 1.590 70.566 68.868 0.180 0.000 1.121 76 T HN -0.119 8.070 8.240 -0.084 0.000 0.469 77 V N 6.991 126.998 119.914 0.155 0.000 2.649 77 V HA 0.192 nan 4.120 nan 0.000 0.292 77 V C -0.737 175.448 176.094 0.151 0.000 1.055 77 V CA -0.581 61.846 62.300 0.212 0.000 1.023 77 V CB 0.843 32.740 31.823 0.123 0.000 0.992 77 V HN 0.656 8.906 8.190 0.101 0.000 0.480 78 T N 8.830 123.444 114.554 0.100 0.000 2.864 78 T HA 0.426 nan 4.350 nan 0.000 0.310 78 T C -0.972 173.697 174.700 -0.052 0.000 1.040 78 T CA -0.126 61.971 62.100 -0.006 0.000 0.977 78 T CB 0.147 68.997 68.868 -0.030 0.000 0.976 78 T HN -0.114 8.401 8.240 0.116 -0.206 0.459 79 I N 7.879 128.402 120.570 -0.079 0.000 2.359 79 I HA 0.425 nan 4.170 nan 0.000 0.284 79 I C -1.915 174.129 176.117 -0.121 0.000 1.018 79 I CA -3.116 58.139 61.300 -0.074 0.000 1.173 79 I CB 2.156 40.132 38.000 -0.040 0.000 1.326 79 I HN 0.573 8.622 8.210 -0.094 0.104 0.462 80 P HA 0.583 nan 4.420 nan 0.000 0.277 80 P C -1.897 175.337 177.300 -0.110 0.000 1.240 80 P CA -1.225 61.794 63.100 -0.135 0.000 0.798 80 P CB 0.642 32.271 31.700 -0.119 0.000 0.979 81 A N 1.501 124.245 122.820 -0.126 0.000 2.605 81 A HA 0.223 nan 4.320 nan 0.000 0.294 81 A C -1.704 175.771 177.584 -0.181 0.000 1.062 81 A CA -0.590 51.373 52.037 -0.124 0.000 0.682 81 A CB 3.426 22.367 19.000 -0.098 0.000 1.278 81 A HN 0.870 8.837 8.150 -0.143 0.098 0.410 82 K N 1.997 122.261 120.400 -0.227 0.000 2.378 82 K HA 0.022 nan 4.320 nan 0.000 0.288 82 K C -1.413 174.776 176.600 -0.685 0.000 1.057 82 K CA 0.582 56.606 56.287 -0.438 0.000 0.971 82 K CB 0.460 32.707 32.500 -0.422 0.000 0.975 82 K HN 0.548 8.701 8.250 -0.163 0.000 0.475 83 A N 3.756 126.189 122.820 -0.645 0.000 2.435 83 A HA 0.765 nan 4.320 nan 0.000 0.296 83 A C -1.463 175.864 177.584 -0.429 0.000 1.147 83 A CA -1.412 50.335 52.037 -0.484 0.000 0.775 83 A CB 3.585 22.458 19.000 -0.211 0.000 1.340 83 A HN -0.009 7.834 8.150 -0.511 0.000 0.427 84 G N -1.390 107.352 108.800 -0.097 0.000 2.916 84 G HA2 0.084 nan 3.960 nan 0.000 0.144 84 G HA3 0.084 nan 3.960 nan 0.000 0.144 84 G C -0.980 173.971 174.900 0.084 0.000 1.484 84 G CA 1.043 46.185 45.100 0.070 0.000 0.984 84 G HN 0.646 8.923 8.290 -0.021 0.000 0.720 85 E N 4.561 124.845 120.200 0.140 0.000 3.108 85 E HA -0.350 nan 4.350 nan 0.000 0.268 85 E C 0.686 177.319 176.600 0.056 0.000 1.070 85 E CA 0.423 56.877 56.400 0.090 0.000 1.075 85 E CB -2.492 27.265 29.700 0.096 0.000 1.033 85 E HN 0.285 8.789 8.360 0.240 0.000 0.440 86 G N -0.096 108.727 108.800 0.039 0.000 2.272 86 G HA2 -0.425 nan 3.960 nan 0.000 0.280 86 G HA3 -0.425 nan 3.960 nan 0.000 0.280 86 G C 0.155 175.068 174.900 0.021 0.000 1.067 86 G CA 0.011 45.127 45.100 0.026 0.000 0.902 86 G HN 0.146 8.423 8.290 0.039 0.036 0.500 87 G N -3.439 105.367 108.800 0.011 0.000 2.253 87 G HA2 -0.534 nan 3.960 nan 0.000 0.251 87 G HA3 -0.534 nan 3.960 nan 0.000 0.251 87 G C -0.394 174.506 174.900 -0.001 0.000 0.998 87 G CA -0.281 44.818 45.100 -0.002 0.000 0.621 87 G HN -0.144 8.151 8.290 0.009 0.000 0.524 88 R N 1.808 122.323 120.500 0.025 0.000 2.489 88 R HA 0.042 nan 4.340 nan 0.000 0.287 88 R C -0.726 175.608 176.300 0.057 0.000 1.053 88 R CA -0.119 56.008 56.100 0.045 0.000 1.036 88 R CB 0.350 30.689 30.300 0.065 0.000 0.966 88 R HN -0.749 7.337 8.270 0.034 0.204 0.432 89 L N 3.677 124.929 121.223 0.048 0.000 2.464 89 L HA 0.039 nan 4.340 nan 0.000 0.264 89 L C 0.986 177.997 176.870 0.236 0.000 1.199 89 L CA 0.923 55.790 54.840 0.046 0.000 0.818 89 L CB 0.239 42.312 42.059 0.024 0.000 1.102 89 L HN -0.298 7.957 8.230 0.042 0.000 0.473 90 F N 1.379 121.325 119.950 -0.007 0.000 2.270 90 F HA 0.026 nan 4.527 nan 0.000 0.295 90 F C 1.134 176.931 175.800 -0.005 0.000 1.087 90 F CA 0.492 58.488 58.000 -0.006 0.000 1.365 90 F CB 0.109 39.105 39.000 -0.007 0.000 1.056 90 F HN 0.095 8.435 8.300 0.067 0.000 0.506 91 G N -2.931 105.985 108.800 0.194 0.000 3.212 91 G HA2 0.176 nan 3.960 nan 0.000 0.188 91 G HA3 0.176 nan 3.960 nan 0.000 0.188 91 G C -2.321 172.618 174.900 0.065 0.000 1.254 91 G CA -0.915 44.246 45.100 0.102 0.000 0.957 91 G HN -0.218 8.174 8.290 0.171 0.000 0.596 92 S N -1.388 114.336 115.700 0.041 0.000 2.541 92 S HA 0.233 nan 4.470 nan 0.000 0.280 92 S C -0.983 173.627 174.600 0.018 0.000 1.112 92 S CA -0.775 57.441 58.200 0.028 0.000 0.925 92 S CB 2.770 65.986 63.200 0.026 0.000 1.067 92 S HN -0.209 8.124 8.310 0.038 0.000 0.479 93 I N 4.401 124.978 120.570 0.012 0.000 2.337 93 I HA 0.120 nan 4.170 nan 0.000 0.291 93 I C -0.864 175.260 176.117 0.012 0.000 1.046 93 I CA -1.073 60.232 61.300 0.008 0.000 1.324 93 I CB -1.443 36.558 38.000 0.001 0.000 1.409 93 I HN 0.534 8.751 8.210 0.012 0.000 0.494 94 T N 1.222 115.783 114.554 0.012 0.000 2.870 94 T HA 0.365 nan 4.350 nan 0.000 0.277 94 T C 1.198 175.905 174.700 0.013 0.000 1.000 94 T CA -2.072 60.036 62.100 0.013 0.000 0.982 94 T CB 2.403 71.279 68.868 0.012 0.000 1.249 94 T HN -0.307 8.072 8.240 0.011 -0.133 0.589 95 S N 1.684 117.392 115.700 0.013 0.000 2.402 95 S HA -0.359 nan 4.470 nan 0.000 0.233 95 S C 1.681 176.289 174.600 0.014 0.000 1.030 95 S CA 3.612 61.821 58.200 0.014 0.000 1.003 95 S CB -0.314 62.893 63.200 0.012 0.000 0.813 95 S HN 0.481 8.799 8.310 0.012 0.000 0.477 96 K N -0.379 120.028 120.400 0.013 0.000 2.062 96 K HA -0.180 nan 4.320 nan 0.000 0.205 96 K C 2.123 178.730 176.600 0.013 0.000 1.051 96 K CA 2.328 58.623 56.287 0.012 0.000 0.941 96 K CB -0.815 31.691 32.500 0.010 0.000 0.719 96 K HN -0.551 7.684 8.250 0.012 0.023 0.440 97 Q N 0.149 119.956 119.800 0.012 0.000 2.050 97 Q HA -0.243 nan 4.340 nan 0.000 0.202 97 Q C 2.584 178.594 176.000 0.016 0.000 0.980 97 Q CA 3.126 58.935 55.803 0.011 0.000 0.840 97 Q CB -0.330 28.412 28.738 0.006 0.000 0.898 97 Q HN -0.310 7.967 8.270 0.011 0.000 0.424 98 I N -0.645 119.936 120.570 0.019 0.000 2.208 98 I HA -0.562 nan 4.170 nan 0.000 0.245 98 I C 1.806 177.943 176.117 0.033 0.000 1.097 98 I CA 3.575 64.891 61.300 0.027 0.000 1.363 98 I CB -0.428 37.587 38.000 0.025 0.000 1.051 98 I HN -0.304 7.916 8.210 0.016 0.000 0.413 99 A N -1.109 121.727 122.820 0.027 0.000 1.902 99 A HA -0.354 nan 4.320 nan 0.000 0.217 99 A C 2.104 179.708 177.584 0.033 0.000 1.181 99 A CA 3.271 55.325 52.037 0.028 0.000 0.623 99 A CB -0.998 18.014 19.000 0.021 0.000 0.818 99 A HN -0.092 8.071 8.150 0.022 0.000 0.443 100 E N -0.941 119.274 120.200 0.026 0.000 2.047 100 E HA -0.391 nan 4.350 nan 0.000 0.191 100 E C 2.649 179.266 176.600 0.028 0.000 0.987 100 E CA 3.109 59.522 56.400 0.023 0.000 0.799 100 E CB -0.089 29.619 29.700 0.014 0.000 0.752 100 E HN 0.105 8.399 8.360 0.022 0.079 0.449 101 S N 0.160 115.880 115.700 0.034 0.000 2.423 101 S HA -0.225 nan 4.470 nan 0.000 0.231 101 S C 1.915 176.570 174.600 0.092 0.000 1.014 101 S CA 3.858 62.082 58.200 0.040 0.000 0.965 101 S CB -0.255 62.968 63.200 0.039 0.000 0.785 101 S HN 0.175 8.504 8.310 0.031 0.000 0.495 102 L N 1.891 123.183 121.223 0.114 0.000 2.072 102 L HA -0.225 nan 4.340 nan 0.000 0.205 102 L C 0.826 177.789 176.870 0.155 0.000 1.079 102 L CA 2.793 57.748 54.840 0.192 0.000 0.752 102 L CB -0.291 41.829 42.059 0.102 0.000 0.906 102 L HN -0.528 7.622 8.230 0.078 0.128 0.436 103 Q N -0.460 119.388 119.800 0.080 0.000 2.020 103 Q HA -0.417 nan 4.340 nan 0.000 0.202 103 Q C 2.328 178.347 176.000 0.032 0.000 0.982 103 Q CA 3.468 59.303 55.803 0.053 0.000 0.838 103 Q CB 0.014 28.772 28.738 0.033 0.000 0.899 103 Q HN -0.252 8.057 8.270 0.064 0.000 0.423 104 A N -1.323 121.505 122.820 0.014 0.000 1.892 104 A HA -0.250 nan 4.320 nan 0.000 0.218 104 A C 2.029 179.579 177.584 -0.058 0.000 1.188 104 A CA 2.810 54.837 52.037 -0.016 0.000 0.631 104 A CB -0.515 18.474 19.000 -0.018 0.000 0.822 104 A HN 0.117 8.280 8.150 0.022 0.000 0.447 105 Q N -4.503 115.233 119.800 -0.106 0.000 2.402 105 Q HA -0.071 nan 4.340 nan 0.000 0.206 105 Q C 1.303 177.034 176.000 -0.448 0.000 0.919 105 Q CA 1.327 56.943 55.803 -0.310 0.000 0.923 105 Q CB 1.121 29.554 28.738 -0.509 0.000 1.048 105 Q HN -0.171 8.072 8.270 -0.046 0.000 0.515 106 H N -3.613 115.462 119.070 0.008 0.000 3.233 106 H HA 0.202 nan 4.556 nan 0.000 0.263 106 H C -0.068 175.264 175.328 0.008 0.000 1.168 106 H CA -1.007 55.047 56.048 0.010 0.000 1.159 106 H CB 1.355 31.125 29.762 0.013 0.000 1.593 106 H HN -0.259 8.045 8.280 0.040 0.000 0.580 107 G N -0.618 108.235 108.800 0.087 0.000 2.153 107 G HA2 -0.357 nan 3.960 nan 0.000 0.252 107 G HA3 -0.357 nan 3.960 nan 0.000 0.252 107 G C -0.695 174.239 174.900 0.057 0.000 0.994 107 G CA 0.447 45.580 45.100 0.055 0.000 0.698 107 G HN -0.168 8.158 8.290 0.060 0.000 0.521 108 L N -0.267 121.001 121.223 0.075 0.000 2.296 108 L HA 0.115 nan 4.340 nan 0.000 0.286 108 L C -0.945 175.950 176.870 0.042 0.000 1.023 108 L CA -0.897 53.975 54.840 0.052 0.000 0.812 108 L CB 0.978 43.066 42.059 0.049 0.000 1.223 108 L HN -0.896 7.362 8.230 0.106 0.035 0.421 109 K N 5.499 125.916 120.400 0.030 0.000 2.347 109 K HA 0.067 nan 4.320 nan 0.000 0.262 109 K C -1.562 175.051 176.600 0.021 0.000 1.052 109 K CA -0.623 55.678 56.287 0.025 0.000 0.946 109 K CB 0.292 32.804 32.500 0.020 0.000 1.220 109 K HN 0.160 8.426 8.250 0.026 0.000 0.450 110 L N 4.595 125.831 121.223 0.022 0.000 2.346 110 L HA 0.164 nan 4.340 nan 0.000 0.274 110 L C -0.849 176.032 176.870 0.017 0.000 1.007 110 L CA -0.665 54.186 54.840 0.019 0.000 0.818 110 L CB 2.243 44.312 42.059 0.017 0.000 1.284 110 L HN 0.090 8.335 8.230 0.025 0.000 0.424 111 D N 2.045 122.454 120.400 0.016 0.000 2.425 111 D HA 0.008 nan 4.640 nan 0.000 0.247 111 D C 1.003 177.311 176.300 0.014 0.000 1.147 111 D CA -0.155 53.854 54.000 0.014 0.000 0.879 111 D CB 1.242 42.050 40.800 0.013 0.000 1.179 111 D HN 0.108 8.488 8.370 0.016 0.000 0.456 112 K N 5.496 125.904 120.400 0.013 0.000 2.360 112 K HA -0.236 nan 4.320 nan 0.000 0.201 112 K C 2.003 178.610 176.600 0.011 0.000 1.046 112 K CA 2.194 58.489 56.287 0.013 0.000 0.945 112 K CB -0.231 32.276 32.500 0.012 0.000 0.750 112 K HN 0.411 8.669 8.250 0.013 0.000 0.464 113 R N -0.164 120.342 120.500 0.010 0.000 2.241 113 R HA -0.200 nan 4.340 nan 0.000 0.224 113 R C 1.586 177.891 176.300 0.008 0.000 1.101 113 R CA 2.356 58.461 56.100 0.008 0.000 0.995 113 R CB -0.090 30.215 30.300 0.007 0.000 0.870 113 R HN 0.065 8.685 8.270 0.010 -0.344 0.463 114 K N -2.542 117.864 120.400 0.010 0.000 2.361 114 K HA -0.024 nan 4.320 nan 0.000 0.196 114 K C -0.443 176.164 176.600 0.011 0.000 1.039 114 K CA 0.828 57.122 56.287 0.011 0.000 1.001 114 K CB 0.771 33.280 32.500 0.015 0.000 0.795 114 K HN -0.434 7.663 8.250 0.011 0.159 0.495 115 I N 1.474 122.050 120.570 0.011 0.000 2.311 115 I HA -0.133 nan 4.170 nan 0.000 0.297 115 I C -0.297 175.826 176.117 0.010 0.000 1.131 115 I CA -0.071 61.236 61.300 0.011 0.000 1.289 115 I CB -0.716 37.291 38.000 0.013 0.000 1.446 115 I HN -0.435 7.616 8.210 0.011 0.166 0.524 116 E N 8.279 128.485 120.200 0.009 0.000 2.975 116 E HA -0.207 nan 4.350 nan 0.000 0.301 116 E C -1.010 175.595 176.600 0.009 0.000 1.554 116 E CA -0.263 56.142 56.400 0.008 0.000 1.716 116 E CB -1.758 27.946 29.700 0.006 0.000 1.365 116 E HN 0.005 8.370 8.360 0.009 0.000 0.469 117 L N 0.242 121.471 121.223 0.011 0.000 2.367 117 L HA -0.080 nan 4.340 nan 0.000 0.275 117 L C -0.705 176.171 176.870 0.011 0.000 1.129 117 L CA 0.277 55.125 54.840 0.012 0.000 0.839 117 L CB 0.580 42.648 42.059 0.014 0.000 1.133 117 L HN -0.343 7.819 8.230 0.011 0.074 0.453 118 A N 5.911 128.737 122.820 0.011 0.000 2.353 118 A HA 0.023 nan 4.320 nan 0.000 0.218 118 A C -0.096 177.494 177.584 0.010 0.000 1.760 118 A CA 0.453 52.496 52.037 0.009 0.000 0.638 118 A CB 0.059 19.065 19.000 0.009 0.000 1.280 118 A HN 0.077 8.235 8.150 0.012 0.000 0.511 119 D N 0.367 120.774 120.400 0.011 0.000 2.308 119 D HA 0.025 nan 4.640 nan 0.000 0.251 119 D C -0.810 175.499 176.300 0.015 0.000 1.127 119 D CA -0.033 53.974 54.000 0.012 0.000 0.876 119 D CB 0.596 41.404 40.800 0.013 0.000 1.176 119 D HN -0.169 8.208 8.370 0.012 0.000 0.446 120 A N 2.661 125.490 122.820 0.015 0.000 2.566 120 A HA -0.104 nan 4.320 nan 0.000 0.245 120 A C 0.086 177.681 177.584 0.018 0.000 1.056 120 A CA 0.234 52.280 52.037 0.016 0.000 0.757 120 A CB 0.607 19.616 19.000 0.016 0.000 0.979 120 A HN 0.227 8.385 8.150 0.014 0.000 0.508 121 I N 2.544 123.125 120.570 0.018 0.000 2.742 121 I HA -0.221 nan 4.170 nan 0.000 0.287 121 I C 0.333 176.461 176.117 0.018 0.000 1.186 121 I CA 1.413 62.724 61.300 0.019 0.000 1.417 121 I CB 0.282 38.293 38.000 0.017 0.000 1.377 121 I HN -0.243 7.978 8.210 0.017 0.000 0.556 122 R N 5.732 126.245 120.500 0.021 0.000 2.690 122 R HA 0.151 nan 4.340 nan 0.000 0.419 122 R C -2.019 174.295 176.300 0.024 0.000 1.090 122 R CA -0.477 55.638 56.100 0.026 0.000 1.064 122 R CB 0.549 30.868 30.300 0.032 0.000 1.391 122 R HN 0.290 8.573 8.270 0.022 0.000 0.586 123 A N -1.481 121.348 122.820 0.015 0.000 2.589 123 A HA 0.279 nan 4.320 nan 0.000 0.296 123 A C -1.945 175.639 177.584 -0.000 0.000 1.062 123 A CA -0.556 51.488 52.037 0.011 0.000 0.686 123 A CB 2.712 21.724 19.000 0.020 0.000 1.282 123 A HN -0.603 7.555 8.150 0.012 0.000 0.404 124 L N 1.241 122.458 121.223 -0.011 0.000 2.461 124 L HA -0.015 nan 4.340 nan 0.000 0.272 124 L C 0.433 177.309 176.870 0.011 0.000 1.197 124 L CA 0.634 55.462 54.840 -0.020 0.000 0.836 124 L CB -0.228 41.813 42.059 -0.031 0.000 1.105 124 L HN 0.024 8.247 8.230 -0.011 0.000 0.477 125 G N 1.952 110.761 108.800 0.015 0.000 2.278 125 G HA2 -0.072 nan 3.960 nan 0.000 0.265 125 G HA3 -0.072 nan 3.960 nan 0.000 0.265 125 G C -2.756 172.126 174.900 -0.030 0.000 1.329 125 G CA -0.442 44.681 45.100 0.038 0.000 1.017 125 G HN 0.204 8.489 8.290 -0.008 0.000 0.472 126 Y N 0.578 120.891 120.300 0.022 0.000 2.377 126 Y HA 0.528 nan 4.550 nan 0.000 0.339 126 Y C -0.498 175.404 175.900 0.003 0.000 1.011 126 Y CA -1.034 57.056 58.100 -0.016 0.000 1.093 126 Y CB 2.096 40.489 38.460 -0.112 0.000 1.201 126 Y HN 0.125 8.568 8.280 0.272 0.000 0.455 127 T N 6.008 120.668 114.554 0.177 0.000 2.991 127 T HA 0.254 nan 4.350 nan 0.000 0.303 127 T C -1.413 173.338 174.700 0.085 0.000 1.015 127 T CA -0.532 61.630 62.100 0.103 0.000 1.007 127 T CB 2.174 71.085 68.868 0.071 0.000 1.034 127 T HN 0.825 9.070 8.240 0.188 0.107 0.446 128 N N 5.382 124.117 118.700 0.057 0.000 2.406 128 N HA 0.386 nan 4.740 nan 0.000 0.251 128 N C -0.893 174.634 175.510 0.028 0.000 1.069 128 N CA 0.173 53.245 53.050 0.037 0.000 0.947 128 N CB 0.268 38.766 38.487 0.018 0.000 1.111 128 N HN 0.300 8.710 8.380 0.050 0.000 0.497 129 V N 6.726 126.656 119.914 0.027 0.000 2.427 129 V HA 0.416 nan 4.120 nan 0.000 0.286 129 V C -2.101 174.000 176.094 0.013 0.000 1.034 129 V CA -3.009 59.303 62.300 0.020 0.000 0.893 129 V CB 1.927 33.763 31.823 0.022 0.000 0.982 129 V HN 0.738 8.850 8.190 0.030 0.096 0.452 130 P HA 0.464 nan 4.420 nan 0.000 0.278 130 P C -1.938 175.367 177.300 0.009 0.000 1.238 130 P CA -0.550 62.555 63.100 0.008 0.000 0.794 130 P CB 0.490 32.194 31.700 0.007 0.000 0.955 131 V N 1.346 121.265 119.914 0.009 0.000 2.483 131 V HA 0.260 nan 4.120 nan 0.000 0.297 131 V C -1.393 174.710 176.094 0.015 0.000 1.027 131 V CA -1.195 61.111 62.300 0.010 0.000 0.855 131 V CB 2.192 34.020 31.823 0.008 0.000 0.995 131 V HN 0.752 8.946 8.190 0.008 0.000 0.424 132 K N 7.256 127.665 120.400 0.015 0.000 2.184 132 K HA 0.336 nan 4.320 nan 0.000 0.259 132 K C -0.347 176.272 176.600 0.031 0.000 1.119 132 K CA -1.290 55.008 56.287 0.018 0.000 0.991 132 K CB -0.845 31.658 32.500 0.005 0.000 1.522 132 K HN 0.391 8.648 8.250 0.012 0.000 0.405 133 L N 2.285 123.538 121.223 0.051 0.000 2.313 133 L HA -0.138 nan 4.340 nan 0.000 0.214 133 L C -0.259 176.695 176.870 0.140 0.000 1.119 133 L CA 0.977 55.860 54.840 0.071 0.000 0.809 133 L CB 0.470 42.565 42.059 0.059 0.000 0.933 133 L HN -0.003 8.257 8.230 0.050 0.000 0.449 134 H N -3.271 115.799 119.070 -0.001 0.000 3.024 134 H HA 0.144 nan 4.556 nan 0.000 0.324 134 H C -2.112 173.215 175.328 -0.001 0.000 1.347 134 H CA -0.609 55.439 56.048 -0.001 0.000 1.182 134 H CB 1.908 31.669 29.762 -0.001 0.000 1.889 134 H HN -0.476 7.845 8.280 0.118 0.030 0.528 135 P HA -0.292 nan 4.420 nan 0.000 0.218 135 P C -0.502 176.642 177.300 -0.259 0.000 1.152 135 P CA 2.584 65.412 63.100 -0.453 0.000 0.857 135 P CB 0.292 31.675 31.700 -0.528 0.000 0.787 136 E N -5.719 114.368 120.200 -0.188 0.000 2.887 136 E HA 0.222 nan 4.350 nan 0.000 0.206 136 E C -0.901 175.818 176.600 0.198 0.000 0.983 136 E CA -1.142 55.307 56.400 0.082 0.000 1.141 136 E CB 0.677 30.438 29.700 0.103 0.000 1.061 136 E HN -0.509 7.492 8.360 -0.571 0.016 0.468 137 V N 2.225 122.271 119.914 0.219 0.000 2.462 137 V HA 0.204 nan 4.120 nan 0.000 0.288 137 V C -1.749 174.396 176.094 0.084 0.000 1.020 137 V CA -0.029 62.357 62.300 0.145 0.000 0.857 137 V CB 1.745 33.647 31.823 0.132 0.000 1.013 137 V HN 0.057 8.225 8.190 0.164 0.121 0.431 138 T N 7.544 122.126 114.554 0.047 0.000 2.841 138 T HA 0.647 nan 4.350 nan 0.000 0.283 138 T C -1.590 173.120 174.700 0.018 0.000 1.000 138 T CA -1.017 61.099 62.100 0.028 0.000 0.977 138 T CB 2.144 71.022 68.868 0.017 0.000 0.979 138 T HN 0.069 8.335 8.240 0.043 0.000 0.446 139 A N 5.467 128.295 122.820 0.012 0.000 2.384 139 A HA 0.683 nan 4.320 nan 0.000 0.312 139 A C -2.103 175.481 177.584 0.001 0.000 1.113 139 A CA -2.018 50.021 52.037 0.004 0.000 0.779 139 A CB 3.511 22.510 19.000 -0.001 0.000 1.307 139 A HN 0.658 8.711 8.150 0.014 0.106 0.436 140 T N 1.797 116.349 114.554 -0.003 0.000 2.743 140 T HA 0.399 nan 4.350 nan 0.000 0.292 140 T C -1.072 173.624 174.700 -0.006 0.000 0.972 140 T CA 0.228 62.326 62.100 -0.003 0.000 0.967 140 T CB -0.088 68.777 68.868 -0.004 0.000 0.926 140 T HN 0.107 8.630 8.240 -0.006 -0.287 0.459 141 L N 7.539 128.761 121.223 -0.001 0.000 2.264 141 L HA 0.314 nan 4.340 nan 0.000 0.289 141 L C -1.946 174.933 176.870 0.016 0.000 1.044 141 L CA -1.543 53.294 54.840 -0.005 0.000 0.807 141 L CB 2.570 44.626 42.059 -0.005 0.000 1.192 141 L HN 1.107 9.234 8.230 0.003 0.105 0.425 142 K N 6.722 127.135 120.400 0.022 0.000 2.276 142 K HA 0.335 nan 4.320 nan 0.000 0.285 142 K C -1.687 174.975 176.600 0.104 0.000 1.062 142 K CA -0.325 56.004 56.287 0.070 0.000 0.918 142 K CB 0.927 33.472 32.500 0.075 0.000 1.055 142 K HN 0.253 8.504 8.250 0.002 0.000 0.477 143 V N 6.760 126.747 119.914 0.121 0.000 2.435 143 V HA 0.514 nan 4.120 nan 0.000 0.290 143 V C -1.640 174.539 176.094 0.143 0.000 1.030 143 V CA -1.368 60.999 62.300 0.112 0.000 0.881 143 V CB 2.049 33.914 31.823 0.069 0.000 0.983 143 V HN 0.839 8.989 8.190 0.120 0.111 0.445 144 H N 8.143 127.179 119.070 -0.056 0.000 2.762 144 H HA 0.554 nan 4.556 nan 0.000 0.310 144 H C -1.804 173.388 175.328 -0.227 0.000 1.004 144 H CA -2.370 53.504 56.048 -0.290 0.000 1.267 144 H CB 1.182 30.719 29.762 -0.374 0.000 1.437 144 H HN 0.706 8.965 8.280 0.141 0.105 0.498 145 V N 8.963 128.837 119.914 -0.065 0.000 2.364 145 V HA 0.335 nan 4.120 nan 0.000 0.272 145 V C -1.147 174.784 176.094 -0.273 0.000 1.036 145 V CA -0.782 61.421 62.300 -0.162 0.000 0.880 145 V CB -0.260 31.520 31.823 -0.072 0.000 0.991 145 V HN 0.578 8.785 8.190 0.028 0.000 0.460 146 T N 4.475 118.811 114.554 -0.364 0.000 2.855 146 T HA 0.422 nan 4.350 nan 0.000 0.281 146 T C -1.486 173.095 174.700 -0.198 0.000 1.007 146 T CA -2.343 59.560 62.100 -0.330 0.000 1.009 146 T CB 2.064 70.687 68.868 -0.408 0.000 0.983 146 T HN 0.110 8.156 8.240 -0.324 0.000 0.455 147 E N 4.590 124.698 120.200 -0.153 0.000 2.324 147 E HA -0.070 nan 4.350 nan 0.000 0.271 147 E C -0.698 175.826 176.600 -0.128 0.000 1.028 147 E CA -0.066 56.251 56.400 -0.139 0.000 0.890 147 E CB 0.238 29.869 29.700 -0.116 0.000 1.004 147 E HN 0.372 8.649 8.360 -0.139 0.000 0.431 148 Q N 6.122 125.842 119.800 -0.133 0.000 2.527 148 Q HA 0.223 nan 4.340 nan 0.000 0.220 148 Q C -1.245 174.696 176.000 -0.097 0.000 1.014 148 Q CA -0.587 55.153 55.803 -0.106 0.000 0.978 148 Q CB 1.703 30.383 28.738 -0.097 0.000 1.245 148 Q HN 0.158 8.214 8.270 -0.155 0.120 0.513 149 K N 0.000 120.357 120.400 -0.071 0.000 2.780 149 K HA 0.000 nan 4.320 nan 0.000 0.191 149 K CA 0.000 56.255 56.287 -0.053 0.000 0.838 149 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 149 K HN 0.000 8.212 8.250 -0.064 0.000 0.543