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 1c7b_1_D DATA FIRST_RESID 1 DATA SEQUENCE MHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGKVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.321 176.300 0.034 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 H N 5.728 124.770 119.070 -0.046 0.000 2.488 2 H HA 0.682 5.244 4.556 0.010 0.000 0.322 2 H C -1.939 173.359 175.328 -0.050 0.000 1.078 2 H CA -0.387 55.634 56.048 -0.045 0.000 1.260 2 H CB 1.034 30.775 29.762 -0.035 0.000 1.425 2 H HN 0.817 nan 8.280 nan 0.000 0.471 3 L N 4.006 124.891 121.223 -0.564 0.000 2.362 3 L HA 0.210 4.556 4.340 0.010 0.000 0.271 3 L C 0.811 177.304 176.870 -0.628 0.000 1.002 3 L CA -1.002 53.541 54.840 -0.496 0.000 0.818 3 L CB 2.239 44.133 42.059 -0.274 0.000 1.298 3 L HN 0.708 nan 8.230 nan 0.000 0.420 4 T N -1.346 112.963 114.554 -0.408 0.000 2.795 4 T HA 0.130 4.486 4.350 0.010 0.000 0.314 4 T C -1.884 172.720 174.700 -0.161 0.000 1.069 4 T CA -1.102 60.857 62.100 -0.236 0.000 1.071 4 T CB 0.783 69.584 68.868 -0.112 0.000 0.988 4 T HN 0.359 nan 8.240 nan 0.000 0.543 5 P HA -0.102 nan 4.420 nan 0.000 0.216 5 P C 1.335 178.595 177.300 -0.067 0.000 1.153 5 P CA 1.197 64.256 63.100 -0.068 0.000 0.858 5 P CB 0.034 31.712 31.700 -0.036 0.000 0.789 6 E N -0.409 119.754 120.200 -0.062 0.000 2.072 6 E HA -0.174 4.182 4.350 0.010 0.000 0.191 6 E C 1.970 178.528 176.600 -0.071 0.000 0.985 6 E CA 1.183 57.550 56.400 -0.055 0.000 0.801 6 E CB -0.645 29.028 29.700 -0.044 0.000 0.750 6 E HN 0.409 nan 8.360 nan 0.000 0.452 7 E N 0.397 120.539 120.200 -0.096 0.000 2.072 7 E HA -0.158 4.199 4.350 0.010 0.000 0.191 7 E C 1.966 178.485 176.600 -0.136 0.000 0.985 7 E CA 0.863 57.193 56.400 -0.117 0.000 0.801 7 E CB -0.017 29.598 29.700 -0.142 0.000 0.750 7 E HN 0.073 nan 8.360 nan 0.000 0.452 8 K N 0.376 120.693 120.400 -0.137 0.000 2.097 8 K HA -0.093 4.233 4.320 0.010 0.000 0.205 8 K C 2.399 178.942 176.600 -0.096 0.000 1.050 8 K CA 0.980 57.186 56.287 -0.135 0.000 0.938 8 K CB -0.073 32.352 32.500 -0.126 0.000 0.718 8 K HN -0.062 nan 8.250 nan 0.000 0.442 9 S N 0.084 115.742 115.700 -0.069 0.000 2.382 9 S HA -0.131 4.345 4.470 0.010 0.000 0.228 9 S C 1.882 176.469 174.600 -0.022 0.000 1.027 9 S CA 1.242 59.419 58.200 -0.039 0.000 0.991 9 S CB -0.164 63.017 63.200 -0.030 0.000 0.823 9 S HN 0.437 nan 8.310 nan 0.000 0.469 10 A N 0.583 123.383 122.820 -0.032 0.000 1.902 10 A HA -0.008 4.318 4.320 0.010 0.000 0.217 10 A C 2.292 179.907 177.584 0.051 0.000 1.181 10 A CA 1.704 53.744 52.037 0.004 0.000 0.623 10 A CB -0.888 18.103 19.000 -0.014 0.000 0.818 10 A HN 0.431 nan 8.150 nan 0.000 0.443 11 V N 0.521 120.395 119.914 -0.067 0.000 2.270 11 V HA -0.233 3.894 4.120 0.010 0.000 0.245 11 V C 3.056 179.193 176.094 0.072 0.000 1.043 11 V CA 2.500 64.698 62.300 -0.170 0.000 1.014 11 V CB -1.405 30.152 31.823 -0.444 0.000 0.645 11 V HN 0.834 nan 8.190 nan 0.000 0.447 12 T N -0.863 113.706 114.554 0.025 0.000 2.788 12 T HA -0.127 4.229 4.350 0.010 0.000 0.268 12 T C 1.917 176.705 174.700 0.147 0.000 1.044 12 T CA 1.515 63.669 62.100 0.090 0.000 1.139 12 T CB -0.498 68.383 68.868 0.022 0.000 0.867 12 T HN 0.446 nan 8.240 nan 0.000 0.454 13 A N 1.241 124.120 122.820 0.099 0.000 1.898 13 A HA 0.190 4.517 4.320 0.010 0.000 0.216 13 A C 2.317 179.956 177.584 0.091 0.000 1.181 13 A CA 1.372 53.456 52.037 0.079 0.000 0.620 13 A CB -0.881 18.144 19.000 0.041 0.000 0.819 13 A HN 0.455 nan 8.150 nan 0.000 0.442 14 L N -1.439 119.864 121.223 0.132 0.000 2.093 14 L HA -0.072 4.275 4.340 0.010 0.000 0.208 14 L C 2.239 179.204 176.870 0.158 0.000 1.085 14 L CA 1.483 56.348 54.840 0.041 0.000 0.755 14 L CB -0.438 41.676 42.059 0.092 0.000 0.904 14 L HN 0.690 nan 8.230 nan 0.000 0.435 15 W N 0.086 121.473 121.300 0.147 0.000 2.425 15 W HA -0.097 4.568 4.660 0.009 0.000 0.277 15 W C 1.867 178.465 176.519 0.132 0.000 1.231 15 W CA 0.978 58.435 57.345 0.187 0.000 1.248 15 W CB -0.181 29.409 29.460 0.217 0.000 1.117 15 W HN 0.375 nan 8.180 nan 0.000 0.568 16 G N 0.703 109.609 108.800 0.175 0.000 2.470 16 G HA2 -0.275 3.691 3.960 0.010 0.000 0.220 16 G HA3 -0.275 3.691 3.960 0.010 0.000 0.220 16 G C 1.442 176.355 174.900 0.022 0.000 1.121 16 G CA 0.620 45.767 45.100 0.079 0.000 0.766 16 G HN 0.256 nan 8.290 nan 0.000 0.553 17 K N -0.346 120.075 120.400 0.036 0.000 2.374 17 K HA 0.226 4.552 4.320 0.010 0.000 0.196 17 K C 0.038 176.710 176.600 0.119 0.000 1.023 17 K CA -0.289 56.065 56.287 0.111 0.000 1.103 17 K CB 1.068 33.699 32.500 0.218 0.000 0.848 17 K HN 0.116 nan 8.250 nan 0.000 0.528 18 V N 2.401 122.251 119.914 -0.106 0.000 2.530 18 V HA 0.020 4.146 4.120 0.010 0.000 0.282 18 V C -0.024 175.889 176.094 -0.301 0.000 1.048 18 V CA -0.702 61.435 62.300 -0.273 0.000 0.997 18 V CB 0.916 32.245 31.823 -0.823 0.000 0.987 18 V HN 0.219 nan 8.190 nan 0.000 0.477 19 N N 3.960 122.518 118.700 -0.237 0.000 2.415 19 N HA 0.142 4.889 4.740 0.010 0.000 0.250 19 N C 0.853 176.231 175.510 -0.220 0.000 1.127 19 N CA -0.241 52.693 53.050 -0.194 0.000 0.945 19 N CB 1.177 39.571 38.487 -0.154 0.000 1.196 19 N HN 0.440 nan 8.380 nan 0.000 0.499 20 V N 2.865 122.666 119.914 -0.187 0.000 2.380 20 V HA -0.275 3.851 4.120 0.010 0.000 0.251 20 V C 1.431 177.484 176.094 -0.068 0.000 1.063 20 V CA 1.731 63.964 62.300 -0.111 0.000 1.055 20 V CB -0.422 31.413 31.823 0.020 0.000 0.657 20 V HN 0.725 nan 8.190 nan 0.000 0.455 21 D N -0.503 119.858 120.400 -0.064 0.000 2.097 21 D HA -0.186 4.460 4.640 0.010 0.000 0.195 21 D C 2.204 178.457 176.300 -0.078 0.000 0.989 21 D CA 1.662 55.632 54.000 -0.051 0.000 0.827 21 D CB -0.196 40.579 40.800 -0.041 0.000 0.966 21 D HN 0.634 nan 8.370 nan 0.000 0.456 22 E N 0.609 120.739 120.200 -0.116 0.000 2.047 22 E HA -0.118 4.238 4.350 0.010 0.000 0.191 22 E C 2.092 178.589 176.600 -0.173 0.000 0.987 22 E CA 0.731 57.047 56.400 -0.141 0.000 0.799 22 E CB 0.166 29.761 29.700 -0.175 0.000 0.752 22 E HN -0.003 nan 8.360 nan 0.000 0.449 23 V N 0.928 120.709 119.914 -0.222 0.000 2.358 23 V HA -0.149 3.977 4.120 0.010 0.000 0.246 23 V C 2.465 178.485 176.094 -0.123 0.000 1.047 23 V CA 1.804 63.973 62.300 -0.218 0.000 1.035 23 V CB -0.839 30.826 31.823 -0.263 0.000 0.658 23 V HN 0.505 nan 8.190 nan 0.000 0.452 24 G N 0.248 108.998 108.800 -0.083 0.000 2.446 24 G HA2 -0.177 3.789 3.960 0.010 0.000 0.217 24 G HA3 -0.177 3.789 3.960 0.010 0.000 0.217 24 G C 1.645 176.515 174.900 -0.049 0.000 1.168 24 G CA 0.967 46.040 45.100 -0.045 0.000 0.771 24 G HN 0.576 nan 8.290 nan 0.000 0.551 25 G N 0.480 109.248 108.800 -0.053 0.000 2.422 25 G HA2 -0.157 3.809 3.960 0.010 0.000 0.218 25 G HA3 -0.157 3.809 3.960 0.010 0.000 0.218 25 G C 1.614 176.482 174.900 -0.054 0.000 1.146 25 G CA 1.341 46.414 45.100 -0.045 0.000 0.769 25 G HN 0.520 nan 8.290 nan 0.000 0.547 26 E N 0.717 120.874 120.200 -0.073 0.000 2.072 26 E HA 0.103 4.459 4.350 0.010 0.000 0.191 26 E C 2.656 179.217 176.600 -0.065 0.000 0.985 26 E CA 1.343 57.701 56.400 -0.070 0.000 0.801 26 E CB -0.414 29.236 29.700 -0.084 0.000 0.750 26 E HN 0.278 nan 8.360 nan 0.000 0.452 27 A N 0.321 123.100 122.820 -0.068 0.000 1.898 27 A HA -0.079 4.247 4.320 0.010 0.000 0.216 27 A C 2.146 179.704 177.584 -0.043 0.000 1.181 27 A CA 1.301 53.303 52.037 -0.058 0.000 0.620 27 A CB -0.694 18.264 19.000 -0.069 0.000 0.819 27 A HN 0.377 nan 8.150 nan 0.000 0.442 28 L N 0.078 121.276 121.223 -0.041 0.000 2.056 28 L HA 0.031 4.377 4.340 0.010 0.000 0.207 28 L C 2.396 179.230 176.870 -0.060 0.000 1.078 28 L CA 2.147 56.963 54.840 -0.040 0.000 0.749 28 L CB -0.981 41.059 42.059 -0.032 0.000 0.901 28 L HN 0.304 nan 8.230 nan 0.000 0.433 29 G N -0.863 107.902 108.800 -0.057 0.000 2.418 29 G HA2 -0.248 3.718 3.960 0.010 0.000 0.217 29 G HA3 -0.248 3.718 3.960 0.010 0.000 0.217 29 G C 1.752 176.610 174.900 -0.070 0.000 1.158 29 G CA 0.679 45.743 45.100 -0.060 0.000 0.771 29 G HN 0.365 nan 8.290 nan 0.000 0.545 30 R N -0.553 119.904 120.500 -0.072 0.000 2.092 30 R HA 0.017 4.363 4.340 0.010 0.000 0.231 30 R C 2.473 178.717 176.300 -0.094 0.000 1.119 30 R CA 0.966 57.011 56.100 -0.092 0.000 0.970 30 R CB -0.492 29.754 30.300 -0.090 0.000 0.864 30 R HN 0.382 nan 8.270 nan 0.000 0.440 31 L N 1.258 122.456 121.223 -0.041 0.000 2.042 31 L HA -0.173 4.173 4.340 0.010 0.000 0.210 31 L C 1.883 178.725 176.870 -0.047 0.000 1.076 31 L CA 1.753 56.602 54.840 0.014 0.000 0.749 31 L CB -0.300 41.786 42.059 0.045 0.000 0.893 31 L HN 0.129 nan 8.230 nan 0.000 0.432 32 L N -1.885 119.299 121.223 -0.065 0.000 2.217 32 L HA -0.113 4.233 4.340 0.010 0.000 0.211 32 L C 2.263 179.072 176.870 -0.103 0.000 1.107 32 L CA 0.450 55.248 54.840 -0.069 0.000 0.783 32 L CB -0.498 41.524 42.059 -0.061 0.000 0.919 32 L HN 0.148 nan 8.230 nan 0.000 0.442 33 V N -1.081 118.758 119.914 -0.125 0.000 2.379 33 V HA -0.135 3.991 4.120 0.010 0.000 0.243 33 V C 2.231 178.188 176.094 -0.227 0.000 1.035 33 V CA 1.076 63.292 62.300 -0.141 0.000 1.035 33 V CB 0.247 31.995 31.823 -0.124 0.000 0.673 33 V HN 0.156 nan 8.190 nan 0.000 0.457 34 V N -1.576 118.131 119.914 -0.345 0.000 2.649 34 V HA -0.023 4.104 4.120 0.010 0.000 0.248 34 V C 0.627 176.176 176.094 -0.908 0.000 1.054 34 V CA 1.059 62.993 62.300 -0.611 0.000 1.073 34 V CB -0.414 30.965 31.823 -0.740 0.000 0.699 34 V HN 0.604 nan 8.190 nan 0.000 0.463 35 Y N 0.241 120.285 120.300 -0.427 0.000 2.658 35 Y HA 0.405 4.961 4.550 0.010 0.000 0.362 35 Y C -1.922 173.420 175.900 -0.930 0.000 1.017 35 Y CA -2.947 54.554 58.100 -0.999 0.000 1.134 35 Y CB 0.427 38.244 38.460 -1.072 0.000 1.144 35 Y HN 0.167 nan 8.280 nan 0.000 0.655 36 P HA -0.126 nan 4.420 nan 0.000 0.230 36 P C 1.009 178.304 177.300 -0.008 0.000 1.158 36 P CA 0.996 64.015 63.100 -0.134 0.000 0.769 36 P CB -0.141 31.550 31.700 -0.014 0.000 0.807 37 W N 0.684 122.039 121.300 0.091 0.000 2.465 37 W HA -0.074 4.591 4.660 0.009 0.000 0.268 37 W C 1.512 178.065 176.519 0.055 0.000 1.242 37 W CA 1.394 58.767 57.345 0.046 0.000 1.248 37 W CB -2.467 27.014 29.460 0.035 0.000 1.118 37 W HN -0.073 nan 8.180 nan 0.000 0.587 38 T N -1.485 113.017 114.554 -0.085 0.000 3.007 38 T HA -0.183 4.173 4.350 0.010 0.000 0.270 38 T C 1.474 176.329 174.700 0.259 0.000 1.107 38 T CA 1.441 63.628 62.100 0.144 0.000 1.118 38 T CB -0.557 68.376 68.868 0.107 0.000 0.889 38 T HN 0.458 nan 8.240 nan 0.000 0.506 39 Q N 1.006 120.895 119.800 0.150 0.000 2.437 39 Q HA -0.041 4.305 4.340 0.010 0.000 0.210 39 Q C 2.481 178.507 176.000 0.043 0.000 0.972 39 Q CA 0.754 56.671 55.803 0.190 0.000 0.903 39 Q CB -0.295 28.502 28.738 0.098 0.000 0.967 39 Q HN 0.753 nan 8.270 nan 0.000 0.486 40 R N -0.114 120.301 120.500 -0.142 0.000 2.200 40 R HA -0.131 4.215 4.340 0.010 0.000 0.234 40 R C 0.770 176.728 176.300 -0.570 0.000 1.127 40 R CA 1.283 57.161 56.100 -0.370 0.000 0.989 40 R CB -0.282 29.714 30.300 -0.507 0.000 0.869 40 R HN 0.185 nan 8.270 nan 0.000 0.459 41 F N -0.386 119.355 119.950 -0.348 0.000 2.765 41 F HA 0.253 4.785 4.527 0.008 0.000 0.302 41 F C 0.312 175.472 175.800 -1.066 0.000 1.111 41 F CA -0.047 57.516 58.000 -0.729 0.000 1.359 41 F CB 0.368 38.755 39.000 -1.023 0.000 1.097 41 F HN -0.108 nan 8.300 nan 0.000 0.577 42 F N -0.688 119.137 119.950 -0.208 0.000 2.835 42 F HA 0.271 4.804 4.527 0.009 0.000 0.342 42 F C 1.406 177.062 175.800 -0.241 0.000 1.202 42 F CA -0.707 56.976 58.000 -0.529 0.000 1.240 42 F CB -0.232 38.303 39.000 -0.774 0.000 1.005 42 F HN -0.188 nan 8.300 nan 0.000 0.507 43 E N 0.251 120.436 120.200 -0.026 0.000 2.160 43 E HA -0.177 4.179 4.350 0.010 0.000 0.195 43 E C 2.072 178.741 176.600 0.115 0.000 0.991 43 E CA 1.608 58.031 56.400 0.038 0.000 0.810 43 E CB -0.192 29.506 29.700 -0.002 0.000 0.742 43 E HN 0.404 nan 8.360 nan 0.000 0.466 44 S N -0.427 115.374 115.700 0.168 0.000 2.631 44 S HA 0.047 4.523 4.470 0.010 0.000 0.217 44 S C 1.259 176.106 174.600 0.411 0.000 0.958 44 S CA -0.256 58.087 58.200 0.239 0.000 0.920 44 S CB -0.247 63.081 63.200 0.213 0.000 0.776 44 S HN -0.020 nan 8.310 nan 0.000 0.517 45 F N 2.522 122.529 119.950 0.094 0.000 2.743 45 F HA 0.422 4.953 4.527 0.007 0.000 0.297 45 F C 1.895 177.722 175.800 0.046 0.000 1.131 45 F CA -0.267 57.779 58.000 0.076 0.000 1.426 45 F CB -0.363 38.694 39.000 0.094 0.000 1.116 45 F HN 0.519 nan 8.300 nan 0.000 0.583 46 G N -0.082 108.848 108.800 0.216 0.000 2.443 46 G HA2 -0.221 3.746 3.960 0.010 0.000 0.209 46 G HA3 -0.221 3.746 3.960 0.010 0.000 0.209 46 G C -0.976 173.985 174.900 0.102 0.000 1.176 46 G CA -0.421 44.749 45.100 0.117 0.000 1.074 46 G HN 0.091 nan 8.290 nan 0.000 0.577 47 D N 1.284 121.725 120.400 0.069 0.000 2.338 47 D HA 0.517 5.163 4.640 0.010 0.000 0.255 47 D C 1.175 177.508 176.300 0.055 0.000 1.237 47 D CA 0.109 54.140 54.000 0.051 0.000 0.883 47 D CB 0.236 41.055 40.800 0.031 0.000 1.087 47 D HN 0.448 nan 8.370 nan 0.000 0.485 48 L N 2.879 124.134 121.223 0.053 0.000 3.267 48 L HA 0.094 4.440 4.340 0.010 0.000 0.289 48 L C 1.812 178.697 176.870 0.025 0.000 1.260 48 L CA -0.159 54.707 54.840 0.044 0.000 1.034 48 L CB 0.234 42.329 42.059 0.060 0.000 1.413 48 L HN 0.334 nan 8.230 nan 0.000 0.594 49 S N -1.171 114.542 115.700 0.021 0.000 2.406 49 S HA -0.030 4.446 4.470 0.010 0.000 0.228 49 S C 1.082 175.685 174.600 0.006 0.000 1.020 49 S CA 0.842 59.051 58.200 0.015 0.000 0.965 49 S CB -0.338 62.871 63.200 0.015 0.000 0.798 49 S HN 0.466 nan 8.310 nan 0.000 0.488 50 T N -2.552 112.002 114.554 0.001 0.000 2.916 50 T HA 0.613 4.969 4.350 0.010 0.000 0.292 50 T C -2.639 172.051 174.700 -0.015 0.000 1.064 50 T CA -1.968 60.127 62.100 -0.008 0.000 1.011 50 T CB 1.588 70.452 68.868 -0.007 0.000 1.152 50 T HN -0.193 nan 8.240 nan 0.000 0.510 51 P HA -0.061 nan 4.420 nan 0.000 0.215 51 P C 1.103 178.386 177.300 -0.029 0.000 1.153 51 P CA 0.996 64.075 63.100 -0.035 0.000 0.853 51 P CB 0.041 31.715 31.700 -0.044 0.000 0.788 52 D N -0.931 119.456 120.400 -0.022 0.000 2.178 52 D HA -0.101 4.545 4.640 0.010 0.000 0.201 52 D C 1.940 178.232 176.300 -0.014 0.000 0.980 52 D CA 1.411 55.400 54.000 -0.019 0.000 0.842 52 D CB -0.376 40.415 40.800 -0.015 0.000 0.948 52 D HN 0.067 nan 8.370 nan 0.000 0.472 53 A N 0.636 123.451 122.820 -0.009 0.000 1.898 53 A HA -0.110 4.216 4.320 0.010 0.000 0.216 53 A C 2.556 180.140 177.584 0.000 0.000 1.181 53 A CA 0.968 53.004 52.037 -0.002 0.000 0.620 53 A CB -0.678 18.325 19.000 0.005 0.000 0.819 53 A HN 0.121 nan 8.150 nan 0.000 0.442 54 V N 0.047 119.958 119.914 -0.004 0.000 2.295 54 V HA -0.288 3.838 4.120 0.010 0.000 0.246 54 V C 2.660 178.745 176.094 -0.014 0.000 1.049 54 V CA 2.080 64.377 62.300 -0.005 0.000 1.024 54 V CB -0.654 31.157 31.823 -0.020 0.000 0.648 54 V HN 0.502 nan 8.190 nan 0.000 0.447 55 M N 0.327 119.913 119.600 -0.023 0.000 2.254 55 M HA 0.024 4.510 4.480 0.010 0.000 0.265 55 M C 2.069 178.355 176.300 -0.024 0.000 1.066 55 M CA 1.740 57.023 55.300 -0.028 0.000 1.123 55 M CB -1.479 31.101 32.600 -0.033 0.000 1.388 55 M HN 0.437 nan 8.290 nan 0.000 0.425 56 G N 0.035 108.823 108.800 -0.019 0.000 3.042 56 G HA2 -0.066 3.900 3.960 0.010 0.000 0.212 56 G HA3 -0.066 3.900 3.960 0.010 0.000 0.212 56 G C 0.562 175.451 174.900 -0.018 0.000 1.166 56 G CA -0.271 44.818 45.100 -0.019 0.000 0.767 56 G HN 0.376 nan 8.290 nan 0.000 0.546 57 N N 1.557 120.250 118.700 -0.013 0.000 2.431 57 N HA 0.087 4.833 4.740 0.010 0.000 0.265 57 N C -1.103 174.385 175.510 -0.036 0.000 1.184 57 N CA -1.455 51.587 53.050 -0.013 0.000 0.943 57 N CB 2.121 40.616 38.487 0.013 0.000 1.080 57 N HN -0.026 nan 8.380 nan 0.000 0.477 58 P HA -0.121 nan 4.420 nan 0.000 0.218 58 P C 0.638 177.869 177.300 -0.115 0.000 1.149 58 P CA 1.358 64.418 63.100 -0.067 0.000 0.817 58 P CB 0.464 32.127 31.700 -0.062 0.000 0.785 59 K N -0.391 119.890 120.400 -0.197 0.000 2.155 59 K HA -0.023 4.303 4.320 0.010 0.000 0.203 59 K C 2.120 178.501 176.600 -0.366 0.000 1.052 59 K CA 0.774 56.803 56.287 -0.431 0.000 0.948 59 K CB -0.527 31.500 32.500 -0.788 0.000 0.728 59 K HN -0.027 nan 8.250 nan 0.000 0.448 60 V N 2.024 121.874 119.914 -0.106 0.000 2.295 60 V HA -0.260 3.866 4.120 0.010 0.000 0.246 60 V C 2.003 178.117 176.094 0.033 0.000 1.049 60 V CA 1.711 64.050 62.300 0.066 0.000 1.024 60 V CB -0.339 31.514 31.823 0.050 0.000 0.648 60 V HN 0.289 nan 8.190 nan 0.000 0.447 61 K N 0.324 120.716 120.400 -0.014 0.000 2.057 61 K HA -0.121 4.205 4.320 0.010 0.000 0.207 61 K C 2.296 178.895 176.600 -0.001 0.000 1.049 61 K CA 1.498 57.776 56.287 -0.015 0.000 0.931 61 K CB -0.407 32.076 32.500 -0.029 0.000 0.714 61 K HN 0.474 nan 8.250 nan 0.000 0.440 62 A N 0.972 123.786 122.820 -0.010 0.000 1.898 62 A HA -0.203 4.123 4.320 0.010 0.000 0.216 62 A C 1.968 179.599 177.584 0.078 0.000 1.181 62 A CA 1.680 53.724 52.037 0.011 0.000 0.620 62 A CB -0.652 18.334 19.000 -0.023 0.000 0.819 62 A HN 0.347 nan 8.150 nan 0.000 0.442 63 H N -0.415 118.670 119.070 0.024 0.000 2.395 63 H HA 0.055 4.617 4.556 0.010 0.000 0.299 63 H C 2.156 177.550 175.328 0.110 0.000 1.070 63 H CA 1.513 57.640 56.048 0.132 0.000 1.356 63 H CB -0.536 29.417 29.762 0.318 0.000 1.401 63 H HN 0.334 nan 8.280 nan 0.000 0.524 64 G N 0.675 109.504 108.800 0.048 0.000 2.469 64 G HA2 -0.368 3.598 3.960 0.010 0.000 0.220 64 G HA3 -0.368 3.598 3.960 0.010 0.000 0.220 64 G C 1.695 176.575 174.900 -0.033 0.000 1.136 64 G CA 1.012 46.098 45.100 -0.023 0.000 0.759 64 G HN 0.501 nan 8.290 nan 0.000 0.562 65 K N 0.811 121.205 120.400 -0.011 0.000 2.097 65 K HA -0.049 4.277 4.320 0.010 0.000 0.205 65 K C 2.350 178.961 176.600 0.019 0.000 1.050 65 K CA 1.496 57.786 56.287 0.006 0.000 0.938 65 K CB -0.225 32.280 32.500 0.009 0.000 0.718 65 K HN 0.341 nan 8.250 nan 0.000 0.442 66 K N 0.617 121.011 120.400 -0.010 0.000 2.097 66 K HA -0.077 4.250 4.320 0.010 0.000 0.205 66 K C 1.843 178.448 176.600 0.008 0.000 1.050 66 K CA 1.166 57.457 56.287 0.006 0.000 0.938 66 K CB 0.087 32.593 32.500 0.011 0.000 0.718 66 K HN 0.024 nan 8.250 nan 0.000 0.442 67 V N 1.408 121.273 119.914 -0.082 0.000 2.307 67 V HA -0.212 3.914 4.120 0.010 0.000 0.245 67 V C 2.248 178.407 176.094 0.108 0.000 1.045 67 V CA 1.307 63.599 62.300 -0.015 0.000 1.024 67 V CB -0.287 31.479 31.823 -0.094 0.000 0.651 67 V HN 0.291 nan 8.190 nan 0.000 0.449 68 L N 0.712 121.998 121.223 0.105 0.000 2.313 68 L HA 0.098 4.444 4.340 0.010 0.000 0.214 68 L C 2.320 179.397 176.870 0.346 0.000 1.119 68 L CA 1.733 56.710 54.840 0.229 0.000 0.809 68 L CB -0.941 41.221 42.059 0.172 0.000 0.933 68 L HN 0.313 nan 8.230 nan 0.000 0.449 69 G N -1.217 107.719 108.800 0.227 0.000 2.418 69 G HA2 -0.236 3.730 3.960 0.010 0.000 0.217 69 G HA3 -0.236 3.730 3.960 0.010 0.000 0.217 69 G C 1.614 176.657 174.900 0.239 0.000 1.158 69 G CA 0.675 45.909 45.100 0.224 0.000 0.771 69 G HN 0.494 nan 8.290 nan 0.000 0.545 70 A N 0.136 123.095 122.820 0.232 0.000 1.968 70 A HA 0.204 4.530 4.320 0.010 0.000 0.217 70 A C 2.096 179.892 177.584 0.354 0.000 1.169 70 A CA 1.217 53.401 52.037 0.244 0.000 0.638 70 A CB -0.444 18.705 19.000 0.250 0.000 0.812 70 A HN 0.382 nan 8.150 nan 0.000 0.446 71 F N 0.746 120.826 119.950 0.216 0.000 2.102 71 F HA -0.157 4.375 4.527 0.009 0.000 0.298 71 F C 2.642 178.512 175.800 0.117 0.000 1.105 71 F CA 1.830 59.942 58.000 0.187 0.000 1.239 71 F CB -0.352 38.701 39.000 0.089 0.000 0.991 71 F HN 0.228 nan 8.300 nan 0.000 0.474 72 S N 0.061 115.977 115.700 0.360 0.000 2.370 72 S HA -0.232 4.244 4.470 0.010 0.000 0.226 72 S C 1.773 176.425 174.600 0.087 0.000 1.033 72 S CA 1.881 60.249 58.200 0.280 0.000 1.011 72 S CB -0.635 62.926 63.200 0.602 0.000 0.852 72 S HN 0.492 nan 8.310 nan 0.000 0.457 73 D N 0.450 120.915 120.400 0.108 0.000 2.218 73 D HA -0.019 4.627 4.640 0.010 0.000 0.204 73 D C 1.936 178.239 176.300 0.006 0.000 0.976 73 D CA 1.126 55.160 54.000 0.057 0.000 0.853 73 D CB -0.803 40.011 40.800 0.024 0.000 0.939 73 D HN 0.550 nan 8.370 nan 0.000 0.481 74 G N 0.231 108.971 108.800 -0.100 0.000 2.511 74 G HA2 -0.110 3.856 3.960 0.010 0.000 0.217 74 G HA3 -0.110 3.856 3.960 0.010 0.000 0.217 74 G C 1.652 176.447 174.900 -0.175 0.000 1.133 74 G CA -0.094 44.907 45.100 -0.165 0.000 0.792 74 G HN 0.261 nan 8.290 nan 0.000 0.539 75 L N 0.520 121.560 121.223 -0.306 0.000 2.362 75 L HA 0.048 4.394 4.340 0.010 0.000 0.219 75 L C 2.942 179.672 176.870 -0.233 0.000 1.134 75 L CA 0.642 55.269 54.840 -0.355 0.000 0.807 75 L CB -0.072 41.669 42.059 -0.529 0.000 0.927 75 L HN 0.307 nan 8.230 nan 0.000 0.447 76 A N -1.503 121.201 122.820 -0.192 0.000 2.251 76 A HA -0.016 4.310 4.320 0.010 0.000 0.209 76 A C 0.454 177.654 177.584 -0.640 0.000 1.187 76 A CA 0.336 52.163 52.037 -0.350 0.000 0.823 76 A CB -0.476 18.317 19.000 -0.345 0.000 0.846 76 A HN 0.494 nan 8.150 nan 0.000 0.486 77 H N -1.157 117.821 119.070 -0.153 0.000 2.674 77 H HA 0.360 4.923 4.556 0.011 0.000 0.235 77 H C 0.746 175.994 175.328 -0.133 0.000 1.330 77 H CA -0.391 55.573 56.048 -0.139 0.000 1.052 77 H CB 0.004 29.665 29.762 -0.168 0.000 1.954 77 H HN 0.215 nan 8.280 nan 0.000 0.566 78 L N 0.329 121.504 121.223 -0.080 0.000 2.353 78 L HA -0.136 4.210 4.340 0.010 0.000 0.220 78 L C 0.973 177.811 176.870 -0.054 0.000 1.133 78 L CA 1.138 55.924 54.840 -0.090 0.000 0.798 78 L CB 0.090 42.067 42.059 -0.137 0.000 0.922 78 L HN 0.494 nan 8.230 nan 0.000 0.445 79 D N -0.750 119.629 120.400 -0.036 0.000 2.349 79 D HA -0.047 4.599 4.640 0.010 0.000 0.224 79 D C 0.514 176.807 176.300 -0.011 0.000 1.029 79 D CA 0.477 54.466 54.000 -0.018 0.000 0.879 79 D CB 0.089 40.880 40.800 -0.016 0.000 0.906 79 D HN 0.179 nan 8.370 nan 0.000 0.528 80 N N 0.416 119.111 118.700 -0.008 0.000 2.725 80 N HA 0.098 4.844 4.740 0.010 0.000 0.225 80 N C 0.799 176.294 175.510 -0.025 0.000 1.465 80 N CA -0.037 53.003 53.050 -0.017 0.000 0.830 80 N CB 0.300 38.778 38.487 -0.016 0.000 1.460 80 N HN -0.023 nan 8.380 nan 0.000 0.538 81 L N 0.357 121.578 121.223 -0.002 0.000 2.141 81 L HA -0.016 4.330 4.340 0.010 0.000 0.209 81 L C 2.177 179.107 176.870 0.099 0.000 1.094 81 L CA 1.021 55.903 54.840 0.069 0.000 0.763 81 L CB 0.020 42.143 42.059 0.107 0.000 0.908 81 L HN 0.178 nan 8.230 nan 0.000 0.437 82 K N 0.058 120.464 120.400 0.010 0.000 2.057 82 K HA -0.130 4.196 4.320 0.010 0.000 0.207 82 K C 2.099 178.713 176.600 0.023 0.000 1.049 82 K CA 1.423 57.702 56.287 -0.012 0.000 0.931 82 K CB -0.408 31.987 32.500 -0.175 0.000 0.714 82 K HN 0.395 nan 8.250 nan 0.000 0.440 83 G N 0.028 108.814 108.800 -0.022 0.000 2.421 83 G HA2 -0.170 3.796 3.960 0.010 0.000 0.217 83 G HA3 -0.170 3.796 3.960 0.010 0.000 0.217 83 G C 1.415 176.253 174.900 -0.103 0.000 1.143 83 G CA 0.868 45.945 45.100 -0.039 0.000 0.784 83 G HN 0.205 nan 8.290 nan 0.000 0.541 84 T N 0.664 115.105 114.554 -0.188 0.000 2.821 84 T HA -0.009 4.347 4.350 0.010 0.000 0.267 84 T C 1.405 175.840 174.700 -0.442 0.000 1.046 84 T CA 0.683 62.532 62.100 -0.418 0.000 1.139 84 T CB -0.216 68.276 68.868 -0.626 0.000 0.871 84 T HN 0.237 nan 8.240 nan 0.000 0.454 85 F N 0.493 120.396 119.950 -0.077 0.000 2.639 85 F HA 0.541 5.073 4.527 0.009 0.000 0.302 85 F C 1.924 177.719 175.800 -0.009 0.000 1.097 85 F CA -0.869 57.097 58.000 -0.057 0.000 1.294 85 F CB -0.403 38.544 39.000 -0.087 0.000 1.027 85 F HN 0.066 nan 8.300 nan 0.000 0.550 86 A N -0.105 122.792 122.820 0.129 0.000 1.908 86 A HA -0.188 4.138 4.320 0.010 0.000 0.218 86 A C 2.310 179.958 177.584 0.106 0.000 1.181 86 A CA 2.551 54.665 52.037 0.127 0.000 0.627 86 A CB -1.064 17.987 19.000 0.085 0.000 0.818 86 A HN 0.298 nan 8.150 nan 0.000 0.445 87 T N 0.290 114.888 114.554 0.073 0.000 2.777 87 T HA -0.031 4.325 4.350 0.010 0.000 0.266 87 T C 1.780 176.542 174.700 0.104 0.000 1.040 87 T CA 1.354 63.491 62.100 0.063 0.000 1.141 87 T CB -0.320 68.567 68.868 0.032 0.000 0.868 87 T HN 0.354 nan 8.240 nan 0.000 0.444 88 L N 0.827 122.144 121.223 0.156 0.000 2.141 88 L HA -0.050 4.297 4.340 0.010 0.000 0.209 88 L C 2.840 179.885 176.870 0.290 0.000 1.094 88 L CA 0.790 55.777 54.840 0.245 0.000 0.763 88 L CB -0.507 41.731 42.059 0.298 0.000 0.908 88 L HN 0.294 nan 8.230 nan 0.000 0.437 89 S N 0.071 115.895 115.700 0.207 0.000 2.356 89 S HA -0.204 4.272 4.470 0.010 0.000 0.223 89 S C 1.804 176.491 174.600 0.146 0.000 1.032 89 S CA 1.445 59.776 58.200 0.217 0.000 1.005 89 S CB -0.064 63.269 63.200 0.223 0.000 0.867 89 S HN 0.448 nan 8.310 nan 0.000 0.449 90 E N 0.446 120.697 120.200 0.086 0.000 2.085 90 E HA -0.166 4.190 4.350 0.010 0.000 0.194 90 E C 2.105 178.693 176.600 -0.020 0.000 0.994 90 E CA 1.319 57.725 56.400 0.009 0.000 0.801 90 E CB -0.340 29.369 29.700 0.015 0.000 0.743 90 E HN 0.445 nan 8.360 nan 0.000 0.453 91 L N 0.659 121.902 121.223 0.033 0.000 2.012 91 L HA -0.207 4.139 4.340 0.010 0.000 0.210 91 L C 2.005 178.825 176.870 -0.084 0.000 1.073 91 L CA 2.034 56.859 54.840 -0.025 0.000 0.748 91 L CB -0.391 41.668 42.059 -0.001 0.000 0.891 91 L HN 0.077 nan 8.230 nan 0.000 0.431 92 H N -2.234 116.834 119.070 -0.004 0.000 2.457 92 H HA -0.133 4.431 4.556 0.013 0.000 0.294 92 H C 2.316 177.569 175.328 -0.125 0.000 1.064 92 H CA 1.628 57.706 56.048 0.050 0.000 1.330 92 H CB -0.320 29.650 29.762 0.347 0.000 1.395 92 H HN 0.571 nan 8.280 nan 0.000 0.541 93 C N 0.184 119.280 119.300 -0.340 0.000 2.576 93 C HA -0.067 4.399 4.460 0.010 0.000 0.281 93 C C 2.177 176.971 174.990 -0.328 0.000 1.292 93 C CA 0.920 59.528 59.018 -0.684 0.000 1.697 93 C CB -0.372 26.672 27.740 -1.161 0.000 2.109 93 C HN 0.523 nan 8.230 nan 0.000 0.497 94 D N 0.138 120.398 120.400 -0.233 0.000 2.234 94 D HA -0.007 4.639 4.640 0.010 0.000 0.205 94 D C 2.155 178.281 176.300 -0.290 0.000 0.962 94 D CA 0.933 54.851 54.000 -0.138 0.000 0.855 94 D CB -0.176 40.619 40.800 -0.009 0.000 0.951 94 D HN 0.521 nan 8.370 nan 0.000 0.500 95 K N -0.174 120.013 120.400 -0.355 0.000 2.306 95 K HA 0.244 4.570 4.320 0.010 0.000 0.200 95 K C 2.070 178.353 176.600 -0.527 0.000 1.083 95 K CA 0.094 56.164 56.287 -0.361 0.000 0.959 95 K CB 0.310 32.704 32.500 -0.177 0.000 0.994 95 K HN 0.147 nan 8.250 nan 0.000 0.492 96 L N 0.595 121.555 121.223 -0.438 0.000 2.477 96 L HA 0.112 4.458 4.340 0.010 0.000 0.220 96 L C -0.286 176.485 176.870 -0.165 0.000 1.106 96 L CA 0.089 54.761 54.840 -0.280 0.000 0.851 96 L CB -0.473 41.435 42.059 -0.251 0.000 0.994 96 L HN 0.306 nan 8.230 nan 0.000 0.462 97 H N -0.595 118.494 119.070 0.032 0.000 2.692 97 H HA -0.105 4.456 4.556 0.009 0.000 0.316 97 H C -0.336 175.098 175.328 0.176 0.000 1.176 97 H CA 0.136 56.239 56.048 0.092 0.000 1.142 97 H CB -2.102 27.713 29.762 0.089 0.000 1.475 97 H HN 0.056 nan 8.280 nan 0.000 0.423 98 V N 1.501 121.505 119.914 0.150 0.000 2.364 98 V HA 0.036 4.162 4.120 0.010 0.000 0.272 98 V C 0.978 177.083 176.094 0.019 0.000 1.036 98 V CA -0.628 61.615 62.300 -0.095 0.000 0.880 98 V CB 1.751 33.381 31.823 -0.321 0.000 0.991 98 V HN 0.316 nan 8.190 nan 0.000 0.460 99 D N 7.807 128.223 120.400 0.026 0.000 2.472 99 D HA 0.050 4.696 4.640 0.010 0.000 0.248 99 D C -1.528 174.517 176.300 -0.425 0.000 1.174 99 D CA -1.482 52.469 54.000 -0.081 0.000 0.883 99 D CB 1.673 42.499 40.800 0.043 0.000 1.149 99 D HN 0.244 nan 8.370 nan 0.000 0.488 100 P HA -0.116 nan 4.420 nan 0.000 0.228 100 P C 0.917 177.905 177.300 -0.520 0.000 1.151 100 P CA 0.635 63.231 63.100 -0.840 0.000 0.770 100 P CB 0.257 31.596 31.700 -0.602 0.000 0.786 101 E N 0.405 120.425 120.200 -0.301 0.000 2.209 101 E HA -0.202 4.154 4.350 0.010 0.000 0.196 101 E C 1.706 178.205 176.600 -0.167 0.000 0.993 101 E CA 1.304 57.608 56.400 -0.159 0.000 0.819 101 E CB -1.016 28.641 29.700 -0.073 0.000 0.745 101 E HN 0.159 nan 8.360 nan 0.000 0.477 102 N N -0.347 118.189 118.700 -0.274 0.000 2.223 102 N HA -0.142 4.604 4.740 0.010 0.000 0.185 102 N C 1.315 176.746 175.510 -0.132 0.000 1.016 102 N CA 1.135 54.065 53.050 -0.200 0.000 0.863 102 N CB -0.291 38.045 38.487 -0.252 0.000 0.983 102 N HN 0.254 nan 8.380 nan 0.000 0.429 103 F N 1.610 121.511 119.950 -0.081 0.000 2.216 103 F HA -0.016 4.517 4.527 0.009 0.000 0.300 103 F C 2.404 178.162 175.800 -0.071 0.000 1.085 103 F CA 0.617 58.560 58.000 -0.096 0.000 1.326 103 F CB -0.638 38.278 39.000 -0.141 0.000 1.027 103 F HN -0.043 nan 8.300 nan 0.000 0.497 104 R N 0.078 120.626 120.500 0.080 0.000 2.090 104 R HA -0.042 4.304 4.340 0.010 0.000 0.228 104 R C 2.222 178.517 176.300 -0.008 0.000 1.110 104 R CA 0.970 57.089 56.100 0.033 0.000 0.973 104 R CB -0.602 29.699 30.300 0.001 0.000 0.869 104 R HN 0.287 nan 8.270 nan 0.000 0.440 105 L N 0.446 121.630 121.223 -0.065 0.000 2.046 105 L HA -0.189 4.157 4.340 0.010 0.000 0.208 105 L C 2.359 179.213 176.870 -0.027 0.000 1.077 105 L CA 0.756 55.506 54.840 -0.149 0.000 0.747 105 L CB -0.454 41.428 42.059 -0.296 0.000 0.896 105 L HN 0.187 nan 8.230 nan 0.000 0.432 106 L N 0.354 121.589 121.223 0.021 0.000 2.083 106 L HA -0.065 4.281 4.340 0.010 0.000 0.209 106 L C 2.361 179.242 176.870 0.017 0.000 1.083 106 L CA 2.019 56.882 54.840 0.038 0.000 0.752 106 L CB -1.087 41.010 42.059 0.063 0.000 0.899 106 L HN 0.136 nan 8.230 nan 0.000 0.433 107 G N -0.653 108.166 108.800 0.032 0.000 2.469 107 G HA2 -0.313 3.653 3.960 0.010 0.000 0.219 107 G HA3 -0.313 3.653 3.960 0.010 0.000 0.219 107 G C 1.728 176.664 174.900 0.060 0.000 1.150 107 G CA 1.036 46.163 45.100 0.045 0.000 0.763 107 G HN 0.421 nan 8.290 nan 0.000 0.561 108 K N -0.327 120.109 120.400 0.060 0.000 2.057 108 K HA 0.027 4.353 4.320 0.010 0.000 0.206 108 K C 2.625 179.276 176.600 0.086 0.000 1.050 108 K CA 0.975 57.312 56.287 0.083 0.000 0.935 108 K CB -0.251 32.300 32.500 0.086 0.000 0.715 108 K HN 0.206 nan 8.250 nan 0.000 0.439 109 V N 1.583 121.548 119.914 0.085 0.000 2.358 109 V HA -0.218 3.908 4.120 0.010 0.000 0.246 109 V C 2.140 178.236 176.094 0.003 0.000 1.047 109 V CA 1.298 63.634 62.300 0.060 0.000 1.035 109 V CB -0.341 31.525 31.823 0.071 0.000 0.658 109 V HN 0.273 nan 8.190 nan 0.000 0.452 110 L N 0.074 121.289 121.223 -0.014 0.000 2.042 110 L HA -0.125 4.221 4.340 0.010 0.000 0.210 110 L C 2.332 179.173 176.870 -0.048 0.000 1.076 110 L CA 1.892 56.700 54.840 -0.052 0.000 0.749 110 L CB -0.564 41.432 42.059 -0.104 0.000 0.893 110 L HN 0.131 nan 8.230 nan 0.000 0.432 111 V N -1.329 118.593 119.914 0.014 0.000 2.407 111 V HA -0.328 3.798 4.120 0.010 0.000 0.248 111 V C 2.635 178.686 176.094 -0.072 0.000 1.055 111 V CA 1.780 64.098 62.300 0.029 0.000 1.049 111 V CB -0.711 31.225 31.823 0.188 0.000 0.662 111 V HN 0.639 nan 8.190 nan 0.000 0.455 112 C N -0.742 118.548 119.300 -0.017 0.000 2.425 112 C HA -0.105 4.361 4.460 0.010 0.000 0.277 112 C C 2.744 177.692 174.990 -0.071 0.000 1.280 112 C CA 0.874 59.875 59.018 -0.028 0.000 1.744 112 C CB -0.777 26.956 27.740 -0.010 0.000 1.989 112 C HN 0.443 nan 8.230 nan 0.000 0.491 113 V N 0.800 120.664 119.914 -0.083 0.000 2.427 113 V HA -0.176 3.950 4.120 0.010 0.000 0.248 113 V C 2.275 178.297 176.094 -0.120 0.000 1.051 113 V CA 1.676 63.936 62.300 -0.067 0.000 1.048 113 V CB -0.518 31.258 31.823 -0.079 0.000 0.666 113 V HN 0.554 nan 8.190 nan 0.000 0.456 114 L N 0.076 121.144 121.223 -0.259 0.000 2.083 114 L HA -0.136 4.211 4.340 0.010 0.000 0.209 114 L C 2.734 179.307 176.870 -0.496 0.000 1.083 114 L CA 1.509 56.134 54.840 -0.359 0.000 0.752 114 L CB -0.822 40.827 42.059 -0.683 0.000 0.899 114 L HN 0.350 nan 8.230 nan 0.000 0.433 115 A N -0.952 121.464 122.820 -0.673 0.000 1.902 115 A HA -0.283 4.043 4.320 0.010 0.000 0.217 115 A C 2.280 179.854 177.584 -0.017 0.000 1.181 115 A CA 1.758 53.630 52.037 -0.275 0.000 0.623 115 A CB -0.958 18.023 19.000 -0.032 0.000 0.818 115 A HN 0.526 nan 8.150 nan 0.000 0.443 116 H N -2.242 116.758 119.070 -0.116 0.000 2.357 116 H HA -0.190 4.372 4.556 0.010 0.000 0.301 116 H C 2.171 177.446 175.328 -0.089 0.000 1.082 116 H CA 1.953 57.956 56.048 -0.074 0.000 1.342 116 H CB -0.043 29.676 29.762 -0.071 0.000 1.389 116 H HN 0.687 nan 8.280 nan 0.000 0.511 117 H N -0.544 118.334 119.070 -0.320 0.000 2.363 117 H HA -0.083 4.479 4.556 0.011 0.000 0.301 117 H C 1.362 176.361 175.328 -0.548 0.000 1.074 117 H CA 1.989 57.704 56.048 -0.555 0.000 1.354 117 H CB -0.130 29.193 29.762 -0.733 0.000 1.397 117 H HN 0.235 nan 8.280 nan 0.000 0.516 118 F N -0.577 119.292 119.950 -0.135 0.000 2.731 118 F HA 0.248 4.781 4.527 0.010 0.000 0.298 118 F C 1.986 177.758 175.800 -0.047 0.000 1.106 118 F CA 0.619 58.557 58.000 -0.104 0.000 1.329 118 F CB 0.016 39.025 39.000 0.015 0.000 1.100 118 F HN 0.435 nan 8.300 nan 0.000 0.592 119 G N 1.802 110.666 108.800 0.106 0.000 2.622 119 G HA2 -0.496 3.470 3.960 0.010 0.000 0.307 119 G HA3 -0.496 3.470 3.960 0.010 0.000 0.307 119 G C 1.274 176.270 174.900 0.161 0.000 1.226 119 G CA 0.863 46.019 45.100 0.093 0.000 0.997 119 G HN 0.443 nan 8.290 nan 0.000 0.551 120 K N 0.813 121.279 120.400 0.111 0.000 2.280 120 K HA 0.094 4.421 4.320 0.010 0.000 0.202 120 K C 2.103 178.773 176.600 0.116 0.000 1.047 120 K CA 2.095 58.443 56.287 0.102 0.000 0.942 120 K CB -0.157 32.380 32.500 0.062 0.000 0.739 120 K HN 0.615 nan 8.250 nan 0.000 0.457 121 E N 0.212 120.497 120.200 0.140 0.000 2.204 121 E HA -0.157 4.199 4.350 0.010 0.000 0.195 121 E C -0.322 176.371 176.600 0.155 0.000 0.990 121 E CA 0.358 56.833 56.400 0.125 0.000 0.821 121 E CB -0.009 29.770 29.700 0.131 0.000 0.750 121 E HN 0.401 nan 8.360 nan 0.000 0.477 122 F N 2.665 122.650 119.950 0.059 0.000 2.626 122 F HA 0.100 4.634 4.527 0.010 0.000 0.353 122 F C 0.140 175.971 175.800 0.051 0.000 1.230 122 F CA -0.310 57.719 58.000 0.048 0.000 1.298 122 F CB -0.397 38.658 39.000 0.091 0.000 1.670 122 F HN -0.167 nan 8.300 nan 0.000 0.633 123 T N 1.836 116.327 114.554 -0.103 0.000 2.766 123 T HA 0.211 4.567 4.350 0.010 0.000 0.295 123 T C -1.568 173.028 174.700 -0.174 0.000 1.024 123 T CA -1.423 60.625 62.100 -0.086 0.000 1.018 123 T CB 1.032 69.867 68.868 -0.054 0.000 1.002 123 T HN 0.166 nan 8.240 nan 0.000 0.532 124 P HA -0.039 nan 4.420 nan 0.000 0.215 124 P C -1.449 175.786 177.300 -0.109 0.000 1.157 124 P CA 1.358 64.408 63.100 -0.083 0.000 0.874 124 P CB -1.128 30.554 31.700 -0.031 0.000 0.790 125 P HA -0.073 nan 4.420 nan 0.000 0.219 125 P C 1.521 178.755 177.300 -0.111 0.000 1.150 125 P CA 0.931 63.982 63.100 -0.081 0.000 0.814 125 P CB -0.391 31.274 31.700 -0.057 0.000 0.787 126 V N 0.175 119.986 119.914 -0.172 0.000 2.358 126 V HA -0.260 3.866 4.120 0.010 0.000 0.246 126 V C 2.754 178.681 176.094 -0.279 0.000 1.047 126 V CA 1.886 64.074 62.300 -0.187 0.000 1.035 126 V CB -1.282 30.398 31.823 -0.238 0.000 0.658 126 V HN 0.181 nan 8.190 nan 0.000 0.452 127 Q N 0.325 119.758 119.800 -0.612 0.000 2.077 127 Q HA -0.268 4.078 4.340 0.010 0.000 0.206 127 Q C 2.220 178.198 176.000 -0.037 0.000 0.989 127 Q CA 2.350 57.886 55.803 -0.444 0.000 0.853 127 Q CB -0.324 28.236 28.738 -0.296 0.000 0.907 127 Q HN 0.614 nan 8.270 nan 0.000 0.418 128 A N 0.658 123.445 122.820 -0.055 0.000 1.933 128 A HA -0.117 4.209 4.320 0.010 0.000 0.218 128 A C 2.273 179.859 177.584 0.004 0.000 1.175 128 A CA 1.738 53.771 52.037 -0.006 0.000 0.628 128 A CB -0.930 18.055 19.000 -0.024 0.000 0.814 128 A HN 0.595 nan 8.150 nan 0.000 0.444 129 A N -1.698 121.110 122.820 -0.019 0.000 1.898 129 A HA -0.042 4.284 4.320 0.010 0.000 0.216 129 A C 2.081 179.618 177.584 -0.079 0.000 1.181 129 A CA 1.443 53.438 52.037 -0.070 0.000 0.620 129 A CB -0.736 18.198 19.000 -0.110 0.000 0.819 129 A HN 0.565 nan 8.150 nan 0.000 0.442 130 Y N 0.323 120.640 120.300 0.029 0.000 2.242 130 Y HA -0.192 4.363 4.550 0.010 0.000 0.291 130 Y C 2.831 178.800 175.900 0.115 0.000 1.137 130 Y CA 1.729 59.901 58.100 0.121 0.000 1.181 130 Y CB -0.035 38.589 38.460 0.274 0.000 0.989 130 Y HN 0.330 nan 8.280 nan 0.000 0.527 131 Q N 0.449 120.384 119.800 0.225 0.000 2.124 131 Q HA -0.204 4.142 4.340 0.010 0.000 0.202 131 Q C 1.987 178.039 176.000 0.087 0.000 0.977 131 Q CA 1.369 57.264 55.803 0.153 0.000 0.850 131 Q CB -0.278 28.529 28.738 0.114 0.000 0.901 131 Q HN 0.530 nan 8.270 nan 0.000 0.429 132 K N 0.054 120.476 120.400 0.038 0.000 2.057 132 K HA -0.072 4.254 4.320 0.010 0.000 0.206 132 K C 2.207 178.798 176.600 -0.015 0.000 1.050 132 K CA 1.098 57.385 56.287 -0.001 0.000 0.935 132 K CB 0.001 32.478 32.500 -0.038 0.000 0.715 132 K HN 0.001 nan 8.250 nan 0.000 0.439 133 V N 1.452 121.345 119.914 -0.035 0.000 2.358 133 V HA -0.197 3.929 4.120 0.010 0.000 0.246 133 V C 2.372 178.488 176.094 0.037 0.000 1.047 133 V CA 1.757 64.018 62.300 -0.064 0.000 1.035 133 V CB -0.364 31.353 31.823 -0.177 0.000 0.658 133 V HN 0.219 nan 8.190 nan 0.000 0.452 134 V N -0.926 119.079 119.914 0.151 0.000 2.515 134 V HA -0.057 4.069 4.120 0.010 0.000 0.250 134 V C 2.435 178.584 176.094 0.092 0.000 1.058 134 V CA 1.699 64.116 62.300 0.195 0.000 1.064 134 V CB -1.231 30.718 31.823 0.210 0.000 0.675 134 V HN 0.364 nan 8.190 nan 0.000 0.461 135 A N 1.490 124.347 122.820 0.062 0.000 1.898 135 A HA 0.099 4.425 4.320 0.010 0.000 0.216 135 A C 2.383 179.969 177.584 0.003 0.000 1.181 135 A CA 1.820 53.877 52.037 0.033 0.000 0.620 135 A CB -1.436 17.582 19.000 0.030 0.000 0.819 135 A HN 0.667 nan 8.150 nan 0.000 0.442 136 G N -0.516 108.276 108.800 -0.013 0.000 2.418 136 G HA2 -0.103 3.863 3.960 0.010 0.000 0.217 136 G HA3 -0.103 3.863 3.960 0.010 0.000 0.217 136 G C 1.512 176.370 174.900 -0.070 0.000 1.158 136 G CA 1.247 46.324 45.100 -0.037 0.000 0.771 136 G HN 0.302 nan 8.290 nan 0.000 0.545 137 V N 1.599 121.454 119.914 -0.099 0.000 2.295 137 V HA -0.128 3.998 4.120 0.010 0.000 0.246 137 V C 3.347 179.262 176.094 -0.298 0.000 1.049 137 V CA 2.025 64.178 62.300 -0.245 0.000 1.024 137 V CB -0.914 30.773 31.823 -0.227 0.000 0.648 137 V HN 0.474 nan 8.190 nan 0.000 0.447 138 A N 0.408 123.142 122.820 -0.143 0.000 1.908 138 A HA -0.261 4.065 4.320 0.010 0.000 0.218 138 A C 2.064 179.615 177.584 -0.054 0.000 1.181 138 A CA 2.207 54.194 52.037 -0.084 0.000 0.627 138 A CB -0.713 18.323 19.000 0.060 0.000 0.818 138 A HN 0.591 nan 8.150 nan 0.000 0.445 139 N N 0.259 118.938 118.700 -0.035 0.000 2.188 139 N HA -0.074 4.672 4.740 0.010 0.000 0.184 139 N C 1.843 177.354 175.510 0.001 0.000 1.018 139 N CA 1.457 54.506 53.050 -0.000 0.000 0.858 139 N CB -0.550 37.936 38.487 -0.002 0.000 0.989 139 N HN 0.480 nan 8.380 nan 0.000 0.426 140 A N 0.815 123.599 122.820 -0.060 0.000 1.930 140 A HA -0.021 4.305 4.320 0.010 0.000 0.217 140 A C 2.312 179.892 177.584 -0.006 0.000 1.175 140 A CA 0.836 52.862 52.037 -0.018 0.000 0.627 140 A CB -0.597 18.419 19.000 0.027 0.000 0.815 140 A HN 0.219 nan 8.150 nan 0.000 0.443 141 L N -1.157 119.936 121.223 -0.217 0.000 2.217 141 L HA -0.052 4.294 4.340 0.010 0.000 0.211 141 L C 2.651 179.591 176.870 0.117 0.000 1.107 141 L CA 0.776 55.444 54.840 -0.285 0.000 0.783 141 L CB -0.164 41.246 42.059 -1.082 0.000 0.919 141 L HN 0.417 nan 8.230 nan 0.000 0.442 142 A N -2.074 120.839 122.820 0.154 0.000 2.251 142 A HA -0.116 4.210 4.320 0.010 0.000 0.209 142 A C 2.027 179.797 177.584 0.310 0.000 1.187 142 A CA 0.164 52.291 52.037 0.151 0.000 0.823 142 A CB -0.730 18.255 19.000 -0.025 0.000 0.846 142 A HN 0.435 nan 8.150 nan 0.000 0.486 143 H N 0.299 119.483 119.070 0.189 0.000 2.389 143 H HA 0.006 4.569 4.556 0.010 0.000 0.299 143 H C 0.614 176.064 175.328 0.203 0.000 1.081 143 H CA 1.199 57.340 56.048 0.155 0.000 1.345 143 H CB 0.272 30.095 29.762 0.101 0.000 1.393 143 H HN 0.194 nan 8.280 nan 0.000 0.520 144 K N 0.762 121.274 120.400 0.187 0.000 2.410 144 K HA 0.023 4.349 4.320 0.010 0.000 0.200 144 K C -0.531 176.176 176.600 0.179 0.000 1.023 144 K CA -0.223 56.107 56.287 0.071 0.000 1.149 144 K CB -0.343 32.200 32.500 0.072 0.000 0.859 144 K HN 0.217 nan 8.250 nan 0.000 0.514 145 Y N 1.770 122.138 120.300 0.113 0.000 2.480 145 Y HA 0.009 4.566 4.550 0.012 0.000 0.338 145 Y C 1.210 177.210 175.900 0.168 0.000 1.220 145 Y CA 0.300 58.483 58.100 0.138 0.000 1.430 145 Y CB 0.405 38.920 38.460 0.091 0.000 1.311 145 Y HN 0.326 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.139 119.070 0.116 0.000 2.539 146 H HA 0.000 4.561 4.556 0.009 0.000 0.296 146 H CA 0.000 56.087 56.048 0.065 0.000 1.023 146 H CB 0.000 29.771 29.762 0.016 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496