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 1r6y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTVIAEIRT RPGQHHRQAV LDQFAKIVPT VLKEEGCHGY APMVDCAAGV DATA SEQUENCE SFQSMAPDSI VMIEQWESIA HLEAHLQTPH MKAYSEAVKG DVLEMNIRIL DATA SEQUENCE QPG 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 L N 2.152 123.418 121.223 0.072 0.000 2.295 2 L HA 0.465 4.812 4.340 0.012 0.000 0.285 2 L C -0.409 176.528 176.870 0.111 0.000 1.035 2 L CA -0.306 54.596 54.840 0.104 0.000 0.806 2 L CB 1.639 43.789 42.059 0.152 0.000 1.214 2 L HN 0.045 nan 8.230 nan 0.000 0.426 3 T N 2.459 117.063 114.554 0.083 0.000 2.794 3 T HA 0.469 4.827 4.350 0.012 0.000 0.280 3 T C -0.204 174.558 174.700 0.102 0.000 0.987 3 T CA -0.399 61.746 62.100 0.074 0.000 0.993 3 T CB 2.036 70.921 68.868 0.028 0.000 0.939 3 T HN 0.180 nan 8.240 nan 0.000 0.449 4 V N 4.916 124.912 119.914 0.136 0.000 2.417 4 V HA 0.490 4.618 4.120 0.012 0.000 0.291 4 V C -0.267 175.873 176.094 0.077 0.000 1.024 4 V CA -0.742 61.643 62.300 0.142 0.000 0.861 4 V CB 1.375 33.344 31.823 0.245 0.000 0.985 4 V HN 0.799 nan 8.190 nan 0.000 0.436 5 I N 4.608 125.208 120.570 0.050 0.000 2.382 5 I HA 0.654 4.832 4.170 0.012 0.000 0.285 5 I C 0.209 176.340 176.117 0.024 0.000 1.007 5 I CA -0.397 60.913 61.300 0.017 0.000 1.142 5 I CB 1.619 39.624 38.000 0.009 0.000 1.289 5 I HN 0.659 nan 8.210 nan 0.000 0.453 6 A N 5.790 128.618 122.820 0.012 0.000 2.287 6 A HA 0.520 4.847 4.320 0.012 0.000 0.317 6 A C -0.457 177.139 177.584 0.019 0.000 1.220 6 A CA -0.501 51.557 52.037 0.035 0.000 0.835 6 A CB 0.880 19.918 19.000 0.064 0.000 1.180 6 A HN 0.742 nan 8.150 nan 0.000 0.500 7 E N 2.845 123.064 120.200 0.032 0.000 2.156 7 E HA 0.552 4.910 4.350 0.012 0.000 0.279 7 E C -1.236 175.399 176.600 0.058 0.000 0.965 7 E CA -0.351 56.068 56.400 0.032 0.000 0.789 7 E CB 0.733 30.448 29.700 0.025 0.000 1.098 7 E HN 0.617 nan 8.360 nan 0.000 0.397 8 I N 4.896 125.511 120.570 0.074 0.000 2.362 8 I HA 0.317 4.495 4.170 0.012 0.000 0.289 8 I C -0.014 176.157 176.117 0.089 0.000 0.994 8 I CA -0.661 60.706 61.300 0.113 0.000 1.158 8 I CB 1.421 39.535 38.000 0.189 0.000 1.315 8 I HN 0.419 nan 8.210 nan 0.000 0.451 9 R N 5.553 126.095 120.500 0.070 0.000 2.255 9 R HA 0.483 4.830 4.340 0.012 0.000 0.326 9 R C -0.464 175.860 176.300 0.041 0.000 0.986 9 R CA -0.320 55.808 56.100 0.047 0.000 0.847 9 R CB 1.070 31.388 30.300 0.030 0.000 1.111 9 R HN 0.746 nan 8.270 nan 0.000 0.452 10 T N 1.106 115.685 114.554 0.041 0.000 2.944 10 T HA 0.361 4.719 4.350 0.012 0.000 0.284 10 T C 0.235 174.920 174.700 -0.025 0.000 1.010 10 T CA -0.975 61.141 62.100 0.026 0.000 1.025 10 T CB 1.301 70.216 68.868 0.078 0.000 1.079 10 T HN 0.561 nan 8.240 nan 0.000 0.516 11 R N 1.669 122.096 120.500 -0.122 0.000 2.491 11 R HA 0.276 4.623 4.340 0.012 0.000 0.283 11 R C -2.310 173.940 176.300 -0.084 0.000 1.072 11 R CA -1.569 54.394 56.100 -0.227 0.000 1.048 11 R CB 0.160 30.070 30.300 -0.649 0.000 0.983 11 R HN 0.474 nan 8.270 nan 0.000 0.450 12 P HA 0.149 nan 4.420 nan 0.000 0.269 12 P C 0.043 177.410 177.300 0.111 0.000 1.215 12 P CA 0.198 63.324 63.100 0.042 0.000 0.780 12 P CB 0.994 32.704 31.700 0.017 0.000 0.898 13 G N 0.918 109.770 108.800 0.087 0.000 2.341 13 G HA2 -0.136 3.831 3.960 0.012 0.000 0.196 13 G HA3 -0.136 3.831 3.960 0.012 0.000 0.196 13 G C -1.059 173.813 174.900 -0.047 0.000 1.231 13 G CA -0.654 44.473 45.100 0.046 0.000 1.155 13 G HN 0.594 nan 8.290 nan 0.000 0.529 14 Q N 1.999 121.656 119.800 -0.239 0.000 2.402 14 Q HA 0.369 4.716 4.340 0.012 0.000 0.238 14 Q C 0.950 176.299 176.000 -1.085 0.000 1.126 14 Q CA 0.670 56.126 55.803 -0.579 0.000 0.904 14 Q CB -0.486 27.882 28.738 -0.616 0.000 1.357 14 Q HN 1.175 nan 8.270 nan 0.000 0.491 15 H N 0.277 119.291 119.070 -0.093 0.000 2.781 15 H HA -0.235 4.328 4.556 0.012 0.000 0.301 15 H C 0.036 175.304 175.328 -0.099 0.000 1.124 15 H CA 1.362 57.363 56.048 -0.078 0.000 1.154 15 H CB -1.769 27.951 29.762 -0.069 0.000 1.355 15 H HN 0.698 nan 8.280 nan 0.000 0.385 16 H N 0.372 119.458 119.070 0.027 0.000 2.319 16 H HA -0.074 4.489 4.556 0.012 0.000 0.299 16 H C 2.424 177.795 175.328 0.072 0.000 1.092 16 H CA 1.699 57.773 56.048 0.044 0.000 1.302 16 H CB -0.070 29.697 29.762 0.007 0.000 1.373 16 H HN 0.551 nan 8.280 nan 0.000 0.497 17 R N 0.975 121.599 120.500 0.206 0.000 2.081 17 R HA -0.148 4.199 4.340 0.012 0.000 0.235 17 R C 2.250 178.642 176.300 0.153 0.000 1.131 17 R CA 1.532 57.729 56.100 0.161 0.000 0.960 17 R CB -0.009 30.367 30.300 0.125 0.000 0.856 17 R HN 0.230 nan 8.270 nan 0.000 0.436 18 Q N 0.310 120.194 119.800 0.140 0.000 2.124 18 Q HA -0.043 4.304 4.340 0.012 0.000 0.202 18 Q C 1.763 177.829 176.000 0.110 0.000 0.977 18 Q CA 2.029 57.902 55.803 0.118 0.000 0.850 18 Q CB -0.279 28.519 28.738 0.099 0.000 0.901 18 Q HN 0.400 nan 8.270 nan 0.000 0.429 19 A N -0.665 122.223 122.820 0.114 0.000 1.933 19 A HA -0.126 4.202 4.320 0.012 0.000 0.218 19 A C 2.221 179.857 177.584 0.086 0.000 1.175 19 A CA 1.645 53.731 52.037 0.082 0.000 0.628 19 A CB -0.752 18.299 19.000 0.086 0.000 0.814 19 A HN 0.269 nan 8.150 nan 0.000 0.444 20 V N 0.042 120.031 119.914 0.125 0.000 2.358 20 V HA -0.238 3.889 4.120 0.012 0.000 0.246 20 V C 2.522 178.766 176.094 0.249 0.000 1.047 20 V CA 1.845 64.235 62.300 0.149 0.000 1.035 20 V CB -0.815 31.137 31.823 0.216 0.000 0.658 20 V HN 0.558 nan 8.190 nan 0.000 0.452 21 L N -0.181 121.203 121.223 0.268 0.000 2.083 21 L HA -0.167 4.181 4.340 0.012 0.000 0.209 21 L C 2.353 179.363 176.870 0.232 0.000 1.083 21 L CA 1.446 56.469 54.840 0.307 0.000 0.752 21 L CB -0.718 41.462 42.059 0.201 0.000 0.899 21 L HN 0.321 nan 8.230 nan 0.000 0.433 22 D N -0.557 119.930 120.400 0.144 0.000 2.144 22 D HA -0.164 4.484 4.640 0.012 0.000 0.200 22 D C 2.368 178.727 176.300 0.099 0.000 0.978 22 D CA 0.848 54.909 54.000 0.102 0.000 0.833 22 D CB -0.128 40.706 40.800 0.057 0.000 0.961 22 D HN 0.276 nan 8.370 nan 0.000 0.470 23 Q N -0.286 119.559 119.800 0.075 0.000 2.135 23 Q HA -0.124 4.224 4.340 0.012 0.000 0.204 23 Q C 2.215 178.265 176.000 0.083 0.000 0.981 23 Q CA 0.790 56.625 55.803 0.053 0.000 0.856 23 Q CB -0.515 28.219 28.738 -0.007 0.000 0.902 23 Q HN 0.364 nan 8.270 nan 0.000 0.425 24 F N 0.817 120.907 119.950 0.233 0.000 2.186 24 F HA -0.073 4.459 4.527 0.008 0.000 0.299 24 F C 2.423 178.302 175.800 0.133 0.000 1.090 24 F CA 0.810 58.919 58.000 0.182 0.000 1.307 24 F CB -0.852 38.227 39.000 0.131 0.000 1.019 24 F HN 0.047 nan 8.300 nan 0.000 0.489 25 A N 0.147 123.127 122.820 0.265 0.000 1.986 25 A HA -0.245 4.082 4.320 0.012 0.000 0.220 25 A C 2.234 179.896 177.584 0.129 0.000 1.171 25 A CA 1.831 53.968 52.037 0.167 0.000 0.640 25 A CB -0.634 18.436 19.000 0.116 0.000 0.811 25 A HN 0.382 nan 8.150 nan 0.000 0.451 26 K N -0.929 119.543 120.400 0.119 0.000 2.155 26 K HA 0.021 4.348 4.320 0.012 0.000 0.203 26 K C 1.298 177.950 176.600 0.087 0.000 1.052 26 K CA 1.038 57.378 56.287 0.088 0.000 0.948 26 K CB -0.076 32.469 32.500 0.076 0.000 0.728 26 K HN 0.418 nan 8.250 nan 0.000 0.448 27 I N 0.208 120.860 120.570 0.135 0.000 3.708 27 I HA -0.068 4.109 4.170 0.012 0.000 0.302 27 I C 2.103 178.285 176.117 0.109 0.000 1.255 27 I CA 0.529 61.898 61.300 0.115 0.000 1.362 27 I CB -0.382 37.742 38.000 0.207 0.000 1.100 27 I HN -0.169 nan 8.210 nan 0.000 0.434 28 V N 2.899 122.936 119.914 0.205 0.000 2.332 28 V HA -0.160 3.967 4.120 0.012 0.000 0.248 28 V C -0.190 175.946 176.094 0.071 0.000 1.055 28 V CA 2.271 64.703 62.300 0.221 0.000 1.038 28 V CB -1.691 30.276 31.823 0.240 0.000 0.651 28 V HN 0.248 nan 8.190 nan 0.000 0.450 29 P HA -0.113 nan 4.420 nan 0.000 0.215 29 P C 1.789 179.047 177.300 -0.070 0.000 1.153 29 P CA 1.653 64.742 63.100 -0.018 0.000 0.853 29 P CB -0.182 31.512 31.700 -0.010 0.000 0.788 30 T N -0.901 113.581 114.554 -0.120 0.000 2.777 30 T HA -0.084 4.273 4.350 0.012 0.000 0.266 30 T C 1.832 176.369 174.700 -0.272 0.000 1.040 30 T CA 1.085 63.044 62.100 -0.235 0.000 1.141 30 T CB -0.969 67.667 68.868 -0.386 0.000 0.868 30 T HN -0.109 nan 8.240 nan 0.000 0.444 31 V N 1.483 121.256 119.914 -0.234 0.000 2.358 31 V HA -0.070 4.057 4.120 0.012 0.000 0.246 31 V C 2.407 178.412 176.094 -0.148 0.000 1.047 31 V CA 1.330 63.534 62.300 -0.160 0.000 1.035 31 V CB -0.592 30.975 31.823 -0.426 0.000 0.658 31 V HN 0.450 nan 8.190 nan 0.000 0.452 32 L N -0.609 120.535 121.223 -0.132 0.000 2.353 32 L HA -0.139 4.208 4.340 0.012 0.000 0.220 32 L C 2.219 179.002 176.870 -0.145 0.000 1.133 32 L CA 1.354 56.108 54.840 -0.144 0.000 0.798 32 L CB -0.377 41.631 42.059 -0.084 0.000 0.922 32 L HN 0.298 nan 8.230 nan 0.000 0.445 33 K N -0.422 119.916 120.400 -0.104 0.000 2.404 33 K HA 0.077 4.404 4.320 0.012 0.000 0.194 33 K C 0.247 176.821 176.600 -0.043 0.000 1.023 33 K CA -0.123 56.117 56.287 -0.079 0.000 1.094 33 K CB 0.292 32.757 32.500 -0.058 0.000 0.841 33 K HN 0.300 nan 8.250 nan 0.000 0.523 34 E N 1.819 122.012 120.200 -0.011 0.000 2.418 34 E HA -0.047 4.310 4.350 0.012 0.000 0.261 34 E C -0.359 176.286 176.600 0.076 0.000 1.070 34 E CA 0.071 56.536 56.400 0.108 0.000 0.931 34 E CB 0.599 30.477 29.700 0.298 0.000 0.954 34 E HN 0.110 nan 8.360 nan 0.000 0.439 35 E N 0.436 120.726 120.200 0.150 0.000 2.376 35 E HA 0.050 4.407 4.350 0.012 0.000 0.266 35 E C 0.555 177.270 176.600 0.191 0.000 1.009 35 E CA 0.744 57.232 56.400 0.147 0.000 0.902 35 E CB 0.317 30.154 29.700 0.228 0.000 0.972 35 E HN 0.737 nan 8.360 nan 0.000 0.439 36 G N 3.126 111.850 108.800 -0.126 0.000 2.176 36 G HA2 -0.286 3.681 3.960 0.012 0.000 0.253 36 G HA3 -0.286 3.681 3.960 0.012 0.000 0.253 36 G C 0.060 174.832 174.900 -0.214 0.000 0.979 36 G CA 0.061 44.947 45.100 -0.357 0.000 0.641 36 G HN 0.664 nan 8.290 nan 0.000 0.530 37 C N 2.094 121.113 119.300 -0.469 0.000 2.265 37 C HA 0.721 5.188 4.460 0.012 0.000 0.332 37 C C 1.144 175.648 174.990 -0.809 0.000 1.248 37 C CA -0.636 57.868 59.018 -0.856 0.000 1.727 37 C CB -0.455 26.780 27.740 -0.842 0.000 2.348 37 C HN 0.431 nan 8.230 nan 0.000 0.519 38 H N 3.701 122.483 119.070 -0.479 0.000 2.512 38 H HA 0.345 4.914 4.556 0.022 0.000 0.276 38 H C 0.771 175.941 175.328 -0.263 0.000 1.126 38 H CA 0.610 56.484 56.048 -0.290 0.000 1.060 38 H CB 0.658 30.293 29.762 -0.213 0.000 1.646 38 H HN 0.916 nan 8.280 nan 0.000 0.571 39 G N 0.439 109.077 108.800 -0.271 0.000 2.378 39 G HA2 0.239 4.206 3.960 0.012 0.000 0.302 39 G HA3 0.239 4.206 3.960 0.012 0.000 0.302 39 G C -2.343 172.462 174.900 -0.159 0.000 1.669 39 G CA -0.829 44.166 45.100 -0.175 0.000 0.920 39 G HN 0.135 nan 8.290 nan 0.000 0.697 40 Y N 0.754 120.917 120.300 -0.229 0.000 2.299 40 Y HA 0.593 5.156 4.550 0.023 0.000 0.327 40 Y C -0.520 175.292 175.900 -0.146 0.000 1.187 40 Y CA -0.033 57.956 58.100 -0.186 0.000 1.378 40 Y CB 0.924 39.284 38.460 -0.166 0.000 1.205 40 Y HN 1.361 nan 8.280 nan 0.000 0.441 41 A N 6.788 129.408 122.820 -0.334 0.000 2.353 41 A HA 0.810 5.138 4.320 0.012 0.000 0.299 41 A C -3.185 174.168 177.584 -0.385 0.000 1.089 41 A CA -1.804 50.070 52.037 -0.271 0.000 0.736 41 A CB 1.562 20.466 19.000 -0.161 0.000 1.195 41 A HN 0.269 nan 8.150 nan 0.000 0.447 42 P HA 0.397 nan 4.420 nan 0.000 0.287 42 P C -0.858 176.313 177.300 -0.215 0.000 1.307 42 P CA -0.062 62.778 63.100 -0.433 0.000 0.777 42 P CB 1.000 32.359 31.700 -0.568 0.000 0.883 43 M N 3.467 122.966 119.600 -0.168 0.000 2.508 43 M HA 0.467 4.954 4.480 0.012 0.000 0.327 43 M C 0.159 176.424 176.300 -0.058 0.000 1.160 43 M CA -1.134 54.109 55.300 -0.094 0.000 0.980 43 M CB 2.093 34.641 32.600 -0.085 0.000 1.693 43 M HN 0.158 nan 8.290 nan 0.000 0.452 44 V N -1.348 118.547 119.914 -0.031 0.000 2.960 44 V HA 0.602 4.729 4.120 0.012 0.000 0.315 44 V C -0.285 175.803 176.094 -0.011 0.000 1.087 44 V CA -1.071 61.222 62.300 -0.011 0.000 0.982 44 V CB 1.893 33.719 31.823 0.006 0.000 1.039 44 V HN 0.767 nan 8.190 nan 0.000 0.437 45 D N 1.108 121.504 120.400 -0.007 0.000 2.525 45 D HA 0.042 4.690 4.640 0.012 0.000 0.235 45 D C -0.182 176.111 176.300 -0.013 0.000 1.137 45 D CA 0.412 54.405 54.000 -0.011 0.000 0.868 45 D CB 1.149 41.942 40.800 -0.012 0.000 1.180 45 D HN 0.908 nan 8.370 nan 0.000 0.465 46 C N 3.060 122.349 119.300 -0.018 0.000 2.223 46 C HA 0.530 4.997 4.460 0.012 0.000 0.324 46 C C 0.624 175.595 174.990 -0.031 0.000 1.196 46 C CA -0.763 58.244 59.018 -0.019 0.000 1.628 46 C CB -1.204 26.525 27.740 -0.017 0.000 2.229 46 C HN 0.586 nan 8.230 nan 0.000 0.486 47 A N 4.861 127.663 122.820 -0.030 0.000 2.553 47 A HA 0.442 4.769 4.320 0.012 0.000 0.258 47 A C 1.089 178.642 177.584 -0.052 0.000 1.069 47 A CA 0.807 52.818 52.037 -0.043 0.000 0.767 47 A CB 0.064 19.045 19.000 -0.033 0.000 0.997 47 A HN 1.734 nan 8.150 nan 0.000 0.512 48 A N 2.479 125.250 122.820 -0.082 0.000 2.358 48 A HA 0.507 4.834 4.320 0.012 0.000 0.223 48 A C 1.627 179.148 177.584 -0.104 0.000 1.218 48 A CA 0.918 52.902 52.037 -0.089 0.000 0.942 48 A CB -0.357 18.576 19.000 -0.111 0.000 1.005 48 A HN 2.576 nan 8.150 nan 0.000 0.514 49 G N -0.287 108.447 108.800 -0.111 0.000 2.160 49 G HA2 -0.093 3.875 3.960 0.012 0.000 0.251 49 G HA3 -0.093 3.875 3.960 0.012 0.000 0.251 49 G C 0.319 175.143 174.900 -0.126 0.000 1.008 49 G CA 0.715 45.758 45.100 -0.095 0.000 0.724 49 G HN 1.810 nan 8.290 nan 0.000 0.514 50 V N -2.175 117.600 119.914 -0.232 0.000 2.667 50 V HA 0.884 5.011 4.120 0.012 0.000 0.308 50 V C 1.299 177.172 176.094 -0.369 0.000 1.048 50 V CA 0.501 62.605 62.300 -0.328 0.000 0.928 50 V CB 1.543 33.027 31.823 -0.565 0.000 1.004 50 V HN 0.945 nan 8.190 nan 0.000 0.444 51 S N 2.809 118.389 115.700 -0.200 0.000 2.428 51 S HA -0.110 4.367 4.470 0.012 0.000 0.230 51 S C 1.448 176.019 174.600 -0.048 0.000 1.014 51 S CA 1.385 59.542 58.200 -0.071 0.000 0.957 51 S CB -0.862 62.363 63.200 0.042 0.000 0.784 51 S HN 1.213 nan 8.310 nan 0.000 0.499 52 F N 1.396 121.346 119.950 -0.000 0.000 2.661 52 F HA 0.353 4.887 4.527 0.012 0.000 0.298 52 F C 1.015 176.814 175.800 -0.001 0.000 1.137 52 F CA -0.640 57.359 58.000 -0.001 0.000 1.454 52 F CB -0.743 38.257 39.000 -0.001 0.000 1.103 52 F HN 0.183 nan 8.300 nan 0.000 0.577 53 Q N 2.163 121.735 119.800 -0.380 0.000 2.304 53 Q HA 0.251 4.598 4.340 0.012 0.000 0.260 53 Q C -0.682 175.267 176.000 -0.084 0.000 0.965 53 Q CA -0.275 55.398 55.803 -0.216 0.000 0.898 53 Q CB 0.792 29.347 28.738 -0.304 0.000 1.196 53 Q HN 0.318 nan 8.270 nan 0.000 0.402 54 S N 4.887 120.572 115.700 -0.025 0.000 2.508 54 S HA 0.535 5.012 4.470 0.012 0.000 0.284 54 S C -0.366 174.222 174.600 -0.020 0.000 1.192 54 S CA -0.578 57.613 58.200 -0.015 0.000 1.070 54 S CB 1.025 64.229 63.200 0.007 0.000 1.004 54 S HN 0.634 nan 8.310 nan 0.000 0.493 55 M N 2.206 121.795 119.600 -0.020 0.000 2.602 55 M HA 0.677 5.164 4.480 0.012 0.000 0.312 55 M C -0.726 175.571 176.300 -0.006 0.000 1.181 55 M CA -0.758 54.533 55.300 -0.016 0.000 0.910 55 M CB 2.218 34.804 32.600 -0.023 0.000 1.723 55 M HN 0.705 nan 8.290 nan 0.000 0.459 56 A N 2.603 125.422 122.820 -0.000 0.000 2.876 56 A HA 0.521 4.849 4.320 0.012 0.000 0.309 56 A C -2.290 175.301 177.584 0.012 0.000 1.168 56 A CA -1.006 51.035 52.037 0.006 0.000 0.762 56 A CB 0.232 19.237 19.000 0.009 0.000 1.262 56 A HN 0.567 nan 8.150 nan 0.000 0.435 57 P HA -0.080 nan 4.420 nan 0.000 0.222 57 P C -0.074 177.245 177.300 0.031 0.000 1.147 57 P CA 1.169 64.281 63.100 0.019 0.000 0.790 57 P CB 0.237 31.947 31.700 0.017 0.000 0.780 58 D N -0.019 120.399 120.400 0.030 0.000 2.889 58 D HA 0.132 4.779 4.640 0.012 0.000 0.243 58 D C 0.242 176.567 176.300 0.043 0.000 1.270 58 D CA 0.279 54.303 54.000 0.040 0.000 0.838 58 D CB -0.015 40.803 40.800 0.030 0.000 1.040 58 D HN 0.136 nan 8.370 nan 0.000 0.480 59 S N -0.133 115.592 115.700 0.043 0.000 2.541 59 S HA 0.672 5.149 4.470 0.012 0.000 0.280 59 S C -0.845 173.781 174.600 0.045 0.000 1.112 59 S CA -0.770 57.455 58.200 0.042 0.000 0.925 59 S CB 1.578 64.794 63.200 0.027 0.000 1.067 59 S HN 0.052 nan 8.310 nan 0.000 0.479 60 I N 3.114 123.716 120.570 0.052 0.000 2.465 60 I HA 0.489 4.666 4.170 0.012 0.000 0.291 60 I C -1.016 175.094 176.117 -0.013 0.000 1.014 60 I CA -1.045 60.270 61.300 0.025 0.000 1.093 60 I CB 2.304 40.348 38.000 0.073 0.000 1.267 60 I HN 0.480 nan 8.210 nan 0.000 0.431 61 V N 6.536 126.416 119.914 -0.056 0.000 2.357 61 V HA 0.401 4.529 4.120 0.012 0.000 0.284 61 V C 0.082 176.087 176.094 -0.149 0.000 1.018 61 V CA -0.618 61.639 62.300 -0.071 0.000 0.841 61 V CB 1.475 33.269 31.823 -0.049 0.000 0.991 61 V HN 0.562 nan 8.190 nan 0.000 0.437 62 M N 6.198 125.692 119.600 -0.176 0.000 2.108 62 M HA 0.527 5.014 4.480 0.012 0.000 0.354 62 M C -0.546 175.634 176.300 -0.199 0.000 1.229 62 M CA -0.148 54.972 55.300 -0.300 0.000 1.081 62 M CB 0.974 33.352 32.600 -0.370 0.000 1.606 62 M HN 0.402 nan 8.290 nan 0.000 0.467 63 I N 3.260 123.701 120.570 -0.216 0.000 2.362 63 I HA 0.354 4.532 4.170 0.012 0.000 0.289 63 I C -0.037 175.993 176.117 -0.146 0.000 0.994 63 I CA -0.350 60.870 61.300 -0.133 0.000 1.158 63 I CB 1.254 39.193 38.000 -0.102 0.000 1.315 63 I HN 0.639 nan 8.210 nan 0.000 0.451 64 E N 5.805 125.964 120.200 -0.068 0.000 2.393 64 E HA 0.562 4.920 4.350 0.012 0.000 0.273 64 E C -1.398 175.146 176.600 -0.093 0.000 0.918 64 E CA -1.047 55.316 56.400 -0.061 0.000 0.773 64 E CB 2.641 32.457 29.700 0.194 0.000 1.275 64 E HN 0.468 nan 8.360 nan 0.000 0.451 65 Q N 1.053 120.668 119.800 -0.309 0.000 2.323 65 Q HA 0.416 4.764 4.340 0.012 0.000 0.271 65 Q C -1.575 174.118 176.000 -0.511 0.000 1.048 65 Q CA -0.587 55.072 55.803 -0.241 0.000 0.792 65 Q CB 2.108 30.767 28.738 -0.132 0.000 1.280 65 Q HN 0.445 nan 8.270 nan 0.000 0.441 66 W N 0.723 122.058 121.300 0.058 0.000 2.915 66 W HA 0.320 4.980 4.660 -0.001 0.000 0.337 66 W C 0.846 177.393 176.519 0.047 0.000 1.102 66 W CA -0.428 56.951 57.345 0.057 0.000 1.224 66 W CB 1.567 31.059 29.460 0.054 0.000 1.416 66 W HN 0.680 nan 8.180 nan 0.000 0.503 67 E N 0.949 121.287 120.200 0.229 0.000 2.150 67 E HA -0.088 4.269 4.350 0.012 0.000 0.193 67 E C 0.597 177.326 176.600 0.214 0.000 0.985 67 E CA 1.208 57.671 56.400 0.104 0.000 0.814 67 E CB 0.286 29.944 29.700 -0.071 0.000 0.752 67 E HN 0.359 nan 8.360 nan 0.000 0.466 68 S N -1.356 114.557 115.700 0.355 0.000 2.643 68 S HA 0.180 4.657 4.470 0.012 0.000 0.270 68 S C 0.452 175.185 174.600 0.222 0.000 1.166 68 S CA -0.851 57.517 58.200 0.281 0.000 0.815 68 S CB 0.865 64.251 63.200 0.309 0.000 1.139 68 S HN 0.018 nan 8.310 nan 0.000 0.472 69 I N 1.540 122.182 120.570 0.120 0.000 2.286 69 I HA 0.020 4.197 4.170 0.012 0.000 0.248 69 I C 2.379 178.502 176.117 0.011 0.000 1.115 69 I CA 2.239 63.570 61.300 0.051 0.000 1.392 69 I CB -0.890 37.127 38.000 0.029 0.000 1.065 69 I HN 0.855 nan 8.210 nan 0.000 0.418 70 A N -0.239 122.587 122.820 0.009 0.000 1.902 70 A HA -0.233 4.094 4.320 0.012 0.000 0.217 70 A C 2.265 179.794 177.584 -0.090 0.000 1.181 70 A CA 1.868 53.860 52.037 -0.075 0.000 0.623 70 A CB -1.119 17.799 19.000 -0.138 0.000 0.818 70 A HN 0.651 nan 8.150 nan 0.000 0.443 71 H N -1.342 117.741 119.070 0.022 0.000 2.357 71 H HA -0.084 4.475 4.556 0.005 0.000 0.301 71 H C 2.120 177.314 175.328 -0.224 0.000 1.082 71 H CA 1.643 57.712 56.048 0.036 0.000 1.342 71 H CB -0.312 29.594 29.762 0.240 0.000 1.389 71 H HN 0.430 nan 8.280 nan 0.000 0.511 72 L N 1.723 122.775 121.223 -0.285 0.000 2.012 72 L HA -0.152 4.196 4.340 0.012 0.000 0.210 72 L C 2.108 178.765 176.870 -0.354 0.000 1.073 72 L CA 1.663 56.069 54.840 -0.723 0.000 0.748 72 L CB -0.508 41.253 42.059 -0.495 0.000 0.891 72 L HN 0.131 nan 8.230 nan 0.000 0.431 73 E N -0.658 119.431 120.200 -0.185 0.000 2.110 73 E HA -0.202 4.155 4.350 0.012 0.000 0.193 73 E C 2.154 178.681 176.600 -0.122 0.000 0.988 73 E CA 1.072 57.398 56.400 -0.124 0.000 0.804 73 E CB -0.269 29.382 29.700 -0.083 0.000 0.745 73 E HN 0.667 nan 8.360 nan 0.000 0.458 74 A N 1.230 123.984 122.820 -0.109 0.000 1.898 74 A HA -0.228 4.100 4.320 0.012 0.000 0.216 74 A C 2.040 179.566 177.584 -0.097 0.000 1.181 74 A CA 1.571 53.560 52.037 -0.079 0.000 0.620 74 A CB -0.799 18.182 19.000 -0.031 0.000 0.819 74 A HN 0.414 nan 8.150 nan 0.000 0.442 75 H N 0.194 119.120 119.070 -0.240 0.000 2.353 75 H HA -0.106 4.453 4.556 0.006 0.000 0.298 75 H C 1.720 176.912 175.328 -0.225 0.000 1.103 75 H CA 1.940 57.828 56.048 -0.266 0.000 1.293 75 H CB -0.186 29.198 29.762 -0.631 0.000 1.372 75 H HN 0.431 nan 8.280 nan 0.000 0.501 76 L N 0.551 121.552 121.223 -0.370 0.000 2.291 76 L HA -0.106 4.242 4.340 0.012 0.000 0.214 76 L C 2.073 178.786 176.870 -0.261 0.000 1.120 76 L CA 0.542 55.179 54.840 -0.338 0.000 0.799 76 L CB -0.111 41.861 42.059 -0.146 0.000 0.925 76 L HN 0.230 nan 8.230 nan 0.000 0.446 77 Q N -0.159 119.514 119.800 -0.212 0.000 2.360 77 Q HA 0.072 4.419 4.340 0.012 0.000 0.202 77 Q C 0.854 176.741 176.000 -0.188 0.000 0.915 77 Q CA 0.183 55.890 55.803 -0.160 0.000 0.943 77 Q CB -0.210 28.464 28.738 -0.106 0.000 1.064 77 Q HN 0.488 nan 8.270 nan 0.000 0.511 78 T N -1.503 112.875 114.554 -0.294 0.000 2.828 78 T HA 0.199 4.556 4.350 0.012 0.000 0.290 78 T C -1.699 172.801 174.700 -0.333 0.000 1.019 78 T CA -1.442 60.468 62.100 -0.316 0.000 1.031 78 T CB 1.315 69.879 68.868 -0.506 0.000 1.001 78 T HN -0.121 nan 8.240 nan 0.000 0.531 79 P HA -0.108 nan 4.420 nan 0.000 0.217 79 P C 1.314 178.554 177.300 -0.099 0.000 1.151 79 P CA 1.544 64.583 63.100 -0.102 0.000 0.828 79 P CB -0.352 31.347 31.700 -0.001 0.000 0.788 80 H N -1.657 117.408 119.070 -0.007 0.000 2.422 80 H HA -0.019 4.543 4.556 0.010 0.000 0.298 80 H C 1.796 177.140 175.328 0.027 0.000 1.098 80 H CA 1.195 57.252 56.048 0.015 0.000 1.315 80 H CB -1.172 28.604 29.762 0.023 0.000 1.382 80 H HN -0.053 nan 8.280 nan 0.000 0.523 81 M N 1.068 120.456 119.600 -0.354 0.000 2.200 81 M HA -0.022 4.465 4.480 0.012 0.000 0.265 81 M C 1.894 178.189 176.300 -0.008 0.000 1.066 81 M CA 1.256 56.461 55.300 -0.158 0.000 1.127 81 M CB -0.468 31.901 32.600 -0.385 0.000 1.379 81 M HN 0.345 nan 8.290 nan 0.000 0.420 82 K N 0.176 120.532 120.400 -0.074 0.000 2.148 82 K HA -0.006 4.321 4.320 0.012 0.000 0.204 82 K C 2.097 178.694 176.600 -0.005 0.000 1.050 82 K CA 1.318 57.585 56.287 -0.033 0.000 0.942 82 K CB -0.170 32.298 32.500 -0.055 0.000 0.724 82 K HN 0.267 nan 8.250 nan 0.000 0.446 83 A N 1.046 123.873 122.820 0.011 0.000 1.898 83 A HA -0.201 4.127 4.320 0.012 0.000 0.216 83 A C 2.080 179.679 177.584 0.026 0.000 1.181 83 A CA 1.212 53.262 52.037 0.022 0.000 0.620 83 A CB -0.781 18.246 19.000 0.045 0.000 0.819 83 A HN 0.440 nan 8.150 nan 0.000 0.442 84 Y N 1.484 121.756 120.300 -0.047 0.000 2.128 84 Y HA -0.251 4.307 4.550 0.013 0.000 0.284 84 Y C 2.596 178.451 175.900 -0.075 0.000 1.154 84 Y CA 2.093 60.144 58.100 -0.081 0.000 1.149 84 Y CB -0.481 37.919 38.460 -0.099 0.000 0.976 84 Y HN 0.285 nan 8.280 nan 0.000 0.505 85 S N 0.002 115.659 115.700 -0.073 0.000 2.356 85 S HA -0.237 4.240 4.470 0.012 0.000 0.223 85 S C 1.827 176.314 174.600 -0.190 0.000 1.032 85 S CA 1.474 59.578 58.200 -0.159 0.000 1.005 85 S CB -0.466 62.737 63.200 0.006 0.000 0.867 85 S HN 0.583 nan 8.310 nan 0.000 0.449 86 E N 2.032 122.164 120.200 -0.113 0.000 2.058 86 E HA -0.075 4.282 4.350 0.012 0.000 0.194 86 E C 1.902 178.429 176.600 -0.122 0.000 0.997 86 E CA 1.408 57.753 56.400 -0.093 0.000 0.801 86 E CB -0.514 29.154 29.700 -0.054 0.000 0.746 86 E HN 0.423 nan 8.360 nan 0.000 0.450 87 A N 0.031 122.759 122.820 -0.154 0.000 2.121 87 A HA -0.036 4.291 4.320 0.012 0.000 0.218 87 A C 1.963 179.431 177.584 -0.194 0.000 1.154 87 A CA 1.406 53.355 52.037 -0.145 0.000 0.679 87 A CB -0.336 18.589 19.000 -0.126 0.000 0.795 87 A HN 0.387 nan 8.150 nan 0.000 0.458 88 V N -2.530 117.198 119.914 -0.309 0.000 3.319 88 V HA 0.142 4.269 4.120 0.012 0.000 0.317 88 V C 1.468 177.458 176.094 -0.173 0.000 1.411 88 V CA 0.598 62.728 62.300 -0.283 0.000 1.112 88 V CB -0.547 30.961 31.823 -0.524 0.000 1.031 88 V HN 0.618 nan 8.190 nan 0.000 0.448 89 K N 1.582 121.900 120.400 -0.137 0.000 2.209 89 K HA 0.046 4.373 4.320 0.012 0.000 0.204 89 K C 1.742 178.306 176.600 -0.059 0.000 1.048 89 K CA 1.857 58.092 56.287 -0.088 0.000 0.940 89 K CB -0.540 31.919 32.500 -0.068 0.000 0.729 89 K HN 0.481 nan 8.250 nan 0.000 0.451 90 G N 0.702 109.479 108.800 -0.039 0.000 3.042 90 G HA2 -0.044 3.923 3.960 0.012 0.000 0.212 90 G HA3 -0.044 3.923 3.960 0.012 0.000 0.212 90 G C 0.499 175.379 174.900 -0.034 0.000 1.166 90 G CA 0.064 45.153 45.100 -0.019 0.000 0.767 90 G HN 0.304 nan 8.290 nan 0.000 0.546 91 D N -0.376 120.008 120.400 -0.027 0.000 2.449 91 D HA 0.118 4.765 4.640 0.012 0.000 0.210 91 D C 0.310 176.561 176.300 -0.082 0.000 1.094 91 D CA 0.171 54.152 54.000 -0.031 0.000 0.846 91 D CB 1.581 42.463 40.800 0.137 0.000 1.003 91 D HN 0.054 nan 8.370 nan 0.000 0.504 92 V N 1.870 121.749 119.914 -0.059 0.000 2.483 92 V HA 0.254 4.381 4.120 0.012 0.000 0.295 92 V C 1.202 177.275 176.094 -0.035 0.000 1.035 92 V CA -0.406 61.882 62.300 -0.021 0.000 0.896 92 V CB 2.600 34.431 31.823 0.013 0.000 0.986 92 V HN -0.051 nan 8.190 nan 0.000 0.447 93 L N 2.780 123.991 121.223 -0.020 0.000 2.388 93 L HA 0.373 4.720 4.340 0.012 0.000 0.209 93 L C 0.765 177.636 176.870 0.002 0.000 1.061 93 L CA 0.478 55.305 54.840 -0.021 0.000 0.834 93 L CB 0.367 42.410 42.059 -0.027 0.000 1.029 93 L HN 0.903 nan 8.230 nan 0.000 0.473 94 E N -0.637 119.575 120.200 0.022 0.000 2.422 94 E HA 0.461 4.818 4.350 0.012 0.000 0.280 94 E C -1.080 175.555 176.600 0.058 0.000 1.091 94 E CA -0.810 55.611 56.400 0.035 0.000 0.849 94 E CB 1.990 31.705 29.700 0.025 0.000 1.353 94 E HN -0.061 nan 8.360 nan 0.000 0.449 95 M N 2.284 121.922 119.600 0.063 0.000 2.271 95 M HA 0.374 4.861 4.480 0.012 0.000 0.285 95 M C -2.038 174.299 176.300 0.062 0.000 1.059 95 M CA -0.465 54.883 55.300 0.080 0.000 0.940 95 M CB 2.061 34.729 32.600 0.112 0.000 1.636 95 M HN 0.614 nan 8.290 nan 0.000 0.460 96 N N 6.337 125.069 118.700 0.054 0.000 2.501 96 N HA 0.390 5.138 4.740 0.012 0.000 0.245 96 N C -1.615 173.922 175.510 0.046 0.000 0.974 96 N CA -0.253 52.823 53.050 0.043 0.000 0.941 96 N CB 0.900 39.407 38.487 0.034 0.000 1.122 96 N HN 0.747 nan 8.380 nan 0.000 0.507 97 I N 4.493 125.092 120.570 0.049 0.000 2.291 97 I HA 0.261 4.438 4.170 0.012 0.000 0.290 97 I C 0.531 176.675 176.117 0.044 0.000 1.050 97 I CA -0.591 60.741 61.300 0.053 0.000 1.245 97 I CB 0.636 38.672 38.000 0.059 0.000 1.405 97 I HN 0.252 nan 8.210 nan 0.000 0.478 98 R N 7.186 127.711 120.500 0.043 0.000 2.457 98 R HA 0.687 5.034 4.340 0.012 0.000 0.284 98 R C -0.705 175.627 176.300 0.052 0.000 1.024 98 R CA -0.746 55.378 56.100 0.041 0.000 1.025 98 R CB 1.911 32.230 30.300 0.032 0.000 1.063 98 R HN 0.533 nan 8.270 nan 0.000 0.493 99 I N 4.045 124.644 120.570 0.049 0.000 2.439 99 I HA 0.365 4.542 4.170 0.012 0.000 0.285 99 I C -0.519 175.628 176.117 0.049 0.000 1.021 99 I CA -0.536 60.800 61.300 0.060 0.000 1.091 99 I CB 1.420 39.454 38.000 0.056 0.000 1.242 99 I HN 0.298 nan 8.210 nan 0.000 0.439 100 L N 6.187 127.441 121.223 0.051 0.000 2.333 100 L HA 0.619 4.966 4.340 0.012 0.000 0.263 100 L C -0.552 176.340 176.870 0.035 0.000 1.014 100 L CA -0.626 54.236 54.840 0.036 0.000 0.820 100 L CB 2.306 44.383 42.059 0.030 0.000 1.352 100 L HN 0.608 nan 8.230 nan 0.000 0.421 101 Q N -0.044 119.771 119.800 0.025 0.000 2.605 101 Q HA 0.644 4.992 4.340 0.012 0.000 0.296 101 Q C -2.742 173.264 176.000 0.010 0.000 1.056 101 Q CA -2.012 53.802 55.803 0.018 0.000 0.778 101 Q CB 0.947 29.696 28.738 0.019 0.000 1.497 101 Q HN 0.289 nan 8.270 nan 0.000 0.443 102 P HA 0.193 nan 4.420 nan 0.000 0.263 102 P C -0.549 176.751 177.300 0.001 0.000 1.195 102 P CA 0.250 63.350 63.100 -0.000 0.000 0.762 102 P CB 0.536 32.233 31.700 -0.005 0.000 0.799 103 G N 0.000 108.800 108.800 0.001 0.000 5.446 103 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 103 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 103 G CA 0.000 45.101 45.100 0.001 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925