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 1jyu_1_A DATA FIRST_RESID 56 DATA SEQUENCE GSMAWFFGKI PRAKAEEMLS KQRHDGAFLI RESESAPGDF SLSVKFGNDV DATA SEQUENCE QHFKVLRDGA GKYFLWVVKF NSLNELVDYH RSTSVSRNQQ IFLRDI 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 56 G HA2 0.000 nan 3.960 nan 0.000 0.244 56 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 56 G C 0.000 174.861 174.900 -0.065 0.000 0.946 56 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 57 S N 0.063 115.701 115.700 -0.103 0.000 2.966 57 S HA -0.121 4.349 4.470 0.000 0.000 0.857 57 S C 0.101 174.586 174.600 -0.193 0.000 0.947 57 S CA 0.035 58.143 58.200 -0.153 0.000 1.385 57 S CB -0.530 62.595 63.200 -0.124 0.000 0.990 57 S HN 0.784 nan 8.310 nan 0.000 0.243 58 M N 4.751 124.145 119.600 -0.343 0.000 2.129 58 M HA 0.420 4.900 4.480 0.000 0.000 0.348 58 M C 1.335 177.360 176.300 -0.458 0.000 1.116 58 M CA 0.208 55.168 55.300 -0.567 0.000 1.022 58 M CB 0.754 32.601 32.600 -1.254 0.000 1.599 58 M HN 0.897 nan 8.290 nan 0.000 0.449 59 A N 4.556 127.240 122.820 -0.226 0.000 2.172 59 A HA -0.070 4.250 4.320 0.000 0.000 0.216 59 A C 1.588 179.223 177.584 0.085 0.000 1.154 59 A CA 0.783 52.790 52.037 -0.050 0.000 0.701 59 A CB -0.532 18.493 19.000 0.043 0.000 0.789 59 A HN 0.972 nan 8.150 nan 0.000 0.465 60 W N -3.209 118.129 121.300 0.062 0.000 3.047 60 W HA 0.247 4.907 4.660 0.000 0.000 0.250 60 W C 0.090 176.719 176.519 0.184 0.000 1.314 60 W CA -0.649 56.661 57.345 -0.058 0.000 1.540 60 W CB -0.798 28.457 29.460 -0.341 0.000 1.127 60 W HN 0.249 nan 8.180 nan 0.000 0.679 61 F N 2.091 122.033 119.950 -0.013 0.000 2.368 61 F HA 0.267 4.794 4.527 -0.000 0.000 0.362 61 F C -0.117 175.829 175.800 0.243 0.000 1.137 61 F CA -0.902 57.166 58.000 0.113 0.000 1.161 61 F CB 0.298 39.164 39.000 -0.223 0.000 1.265 61 F HN -0.326 nan 8.300 nan 0.000 0.530 62 F N 4.381 124.345 119.950 0.024 0.000 2.660 62 F HA 0.303 4.830 4.527 -0.000 0.000 0.297 62 F C 1.415 177.305 175.800 0.151 0.000 1.132 62 F CA -0.066 57.995 58.000 0.102 0.000 1.372 62 F CB -0.510 38.509 39.000 0.032 0.000 1.003 62 F HN 0.695 nan 8.300 nan 0.000 0.524 63 G N 0.923 110.007 108.800 0.473 0.000 2.627 63 G HA2 -0.381 3.579 3.960 0.000 0.000 0.312 63 G HA3 -0.381 3.579 3.960 0.000 0.000 0.312 63 G C 0.327 175.370 174.900 0.238 0.000 1.299 63 G CA 0.007 45.419 45.100 0.519 0.000 0.989 63 G HN 0.337 nan 8.290 nan 0.000 0.547 64 K N 1.265 121.775 120.400 0.184 0.000 2.264 64 K HA 0.585 4.905 4.320 0.000 0.000 0.277 64 K C 0.127 176.784 176.600 0.095 0.000 1.067 64 K CA -0.401 55.952 56.287 0.110 0.000 0.900 64 K CB -0.080 32.467 32.500 0.079 0.000 1.124 64 K HN 0.752 nan 8.250 nan 0.000 0.469 65 I N 1.189 121.810 120.570 0.084 0.000 2.752 65 I HA 0.479 4.649 4.170 0.000 0.000 0.295 65 I C -2.888 173.252 176.117 0.038 0.000 1.219 65 I CA -3.097 58.249 61.300 0.077 0.000 1.030 65 I CB 2.005 40.083 38.000 0.131 0.000 1.259 65 I HN 0.356 nan 8.210 nan 0.000 0.423 66 P HA 0.112 nan 4.420 nan 0.000 0.267 66 P C 0.533 177.819 177.300 -0.025 0.000 1.200 66 P CA -0.150 62.946 63.100 -0.006 0.000 0.772 66 P CB 0.737 32.438 31.700 0.002 0.000 0.855 67 R N 3.565 124.017 120.500 -0.080 0.000 2.115 67 R HA -0.263 4.077 4.340 0.000 0.000 0.239 67 R C 1.872 178.141 176.300 -0.051 0.000 1.133 67 R CA 2.384 58.390 56.100 -0.157 0.000 0.935 67 R CB -1.190 28.938 30.300 -0.287 0.000 0.853 67 R HN 0.510 nan 8.270 nan 0.000 0.433 68 A N 1.121 123.923 122.820 -0.031 0.000 2.042 68 A HA -0.204 4.116 4.320 0.000 0.000 0.222 68 A C 1.921 179.523 177.584 0.029 0.000 1.167 68 A CA 1.869 53.911 52.037 0.009 0.000 0.649 68 A CB -0.400 18.602 19.000 0.004 0.000 0.809 68 A HN 0.331 nan 8.150 nan 0.000 0.457 69 K N -0.687 119.731 120.400 0.031 0.000 2.228 69 K HA 0.151 4.471 4.320 0.000 0.000 0.202 69 K C 2.062 178.695 176.600 0.055 0.000 1.051 69 K CA 1.111 57.427 56.287 0.049 0.000 0.960 69 K CB -0.511 32.026 32.500 0.062 0.000 0.743 69 K HN 0.475 nan 8.250 nan 0.000 0.458 70 A N 0.914 123.763 122.820 0.048 0.000 2.021 70 A HA -0.057 4.263 4.320 0.000 0.000 0.216 70 A C 2.068 179.681 177.584 0.049 0.000 1.163 70 A CA 0.839 52.891 52.037 0.025 0.000 0.676 70 A CB -0.125 18.885 19.000 0.017 0.000 0.818 70 A HN 0.262 nan 8.150 nan 0.000 0.453 71 E N -0.120 120.133 120.200 0.089 0.000 2.017 71 E HA -0.219 4.131 4.350 0.000 0.000 0.193 71 E C 2.007 178.635 176.600 0.045 0.000 0.997 71 E CA 1.376 57.825 56.400 0.083 0.000 0.804 71 E CB -0.155 29.607 29.700 0.104 0.000 0.757 71 E HN 0.732 nan 8.360 nan 0.000 0.448 72 E N 0.238 120.465 120.200 0.044 0.000 2.097 72 E HA -0.272 4.078 4.350 0.000 0.000 0.196 72 E C 1.968 178.590 176.600 0.037 0.000 1.000 72 E CA 1.392 57.814 56.400 0.038 0.000 0.804 72 E CB -0.105 29.618 29.700 0.038 0.000 0.740 72 E HN 0.255 nan 8.360 nan 0.000 0.454 73 M N 0.116 119.740 119.600 0.039 0.000 2.558 73 M HA 0.024 4.504 4.480 0.000 0.000 0.255 73 M C 1.402 177.716 176.300 0.022 0.000 1.113 73 M CA 0.530 55.856 55.300 0.043 0.000 1.097 73 M CB 0.331 32.969 32.600 0.063 0.000 1.426 73 M HN 0.190 nan 8.290 nan 0.000 0.488 74 L N -1.382 119.847 121.223 0.010 0.000 2.425 74 L HA 0.051 4.391 4.340 0.000 0.000 0.215 74 L C 2.310 179.193 176.870 0.022 0.000 1.065 74 L CA 0.559 55.402 54.840 0.005 0.000 0.842 74 L CB -0.194 41.858 42.059 -0.012 0.000 1.033 74 L HN 0.319 nan 8.230 nan 0.000 0.474 75 S N -0.666 115.047 115.700 0.021 0.000 2.537 75 S HA -0.149 4.321 4.470 0.000 0.000 0.240 75 S C 1.692 176.307 174.600 0.025 0.000 0.981 75 S CA 0.842 59.054 58.200 0.020 0.000 0.948 75 S CB -0.127 63.083 63.200 0.018 0.000 0.759 75 S HN 0.171 nan 8.310 nan 0.000 0.531 76 K N 0.496 120.916 120.400 0.034 0.000 2.352 76 K HA 0.332 4.652 4.320 0.000 0.000 0.194 76 K C 0.499 177.129 176.600 0.051 0.000 1.038 76 K CA 0.105 56.414 56.287 0.036 0.000 1.023 76 K CB 0.059 32.582 32.500 0.037 0.000 0.840 76 K HN 0.265 nan 8.250 nan 0.000 0.519 77 Q N 0.682 120.524 119.800 0.069 0.000 2.286 77 Q HA 0.036 4.376 4.340 0.000 0.000 0.267 77 Q C 0.882 176.963 176.000 0.135 0.000 1.028 77 Q CA 0.206 56.083 55.803 0.123 0.000 0.901 77 Q CB 0.942 29.768 28.738 0.146 0.000 1.183 77 Q HN 0.235 nan 8.270 nan 0.000 0.392 78 R N 3.114 123.697 120.500 0.138 0.000 2.062 78 R HA -0.077 4.263 4.340 0.000 0.000 0.229 78 R C 0.113 176.509 176.300 0.160 0.000 1.128 78 R CA 1.214 57.374 56.100 0.100 0.000 0.960 78 R CB -0.607 29.715 30.300 0.037 0.000 0.855 78 R HN 0.793 nan 8.270 nan 0.000 0.432 79 H N 1.005 120.076 119.070 0.001 0.000 2.767 79 H HA 0.237 4.794 4.556 0.000 0.000 0.316 79 H C -0.993 174.340 175.328 0.008 0.000 1.059 79 H CA -1.285 54.763 56.048 0.001 0.000 1.461 79 H CB 0.474 30.251 29.762 0.024 0.000 1.475 79 H HN 0.026 nan 8.280 nan 0.000 0.531 80 D N 2.700 123.078 120.400 -0.037 0.000 2.472 80 D HA 0.183 4.823 4.640 0.000 0.000 0.237 80 D C 1.375 177.652 176.300 -0.038 0.000 1.141 80 D CA 1.916 55.857 54.000 -0.098 0.000 0.875 80 D CB 0.642 41.261 40.800 -0.303 0.000 1.192 80 D HN 0.977 nan 8.370 nan 0.000 0.450 81 G N 0.728 109.565 108.800 0.062 0.000 2.159 81 G HA2 -0.109 3.851 3.960 0.000 0.000 0.227 81 G HA3 -0.109 3.851 3.960 0.000 0.000 0.227 81 G C 0.379 175.277 174.900 -0.004 0.000 0.986 81 G CA 0.010 45.135 45.100 0.041 0.000 0.651 81 G HN 0.818 nan 8.290 nan 0.000 0.523 82 A N 0.121 122.878 122.820 -0.105 0.000 2.450 82 A HA 0.787 5.107 4.320 0.000 0.000 0.255 82 A C -0.034 177.642 177.584 0.153 0.000 1.096 82 A CA 0.683 52.677 52.037 -0.073 0.000 0.778 82 A CB -0.034 18.896 19.000 -0.117 0.000 1.031 82 A HN 1.786 nan 8.150 nan 0.000 0.494 83 F N 1.328 121.241 119.950 -0.061 0.000 2.662 83 F HA 0.802 5.329 4.527 0.000 0.000 0.312 83 F C -1.188 174.578 175.800 -0.057 0.000 1.113 83 F CA -1.368 56.596 58.000 -0.059 0.000 0.951 83 F CB 1.589 40.550 39.000 -0.065 0.000 1.344 83 F HN 0.647 nan 8.300 nan 0.000 0.462 84 L N 1.868 122.996 121.223 -0.157 0.000 2.445 84 L HA 0.659 4.999 4.340 0.000 0.000 0.262 84 L C -1.747 175.138 176.870 0.025 0.000 0.974 84 L CA -0.938 53.741 54.840 -0.268 0.000 0.822 84 L CB 2.062 43.678 42.059 -0.739 0.000 1.339 84 L HN 0.670 nan 8.230 nan 0.000 0.409 85 I N 2.554 123.210 120.570 0.144 0.000 2.677 85 I HA 0.556 4.726 4.170 0.000 0.000 0.305 85 I C 0.219 176.303 176.117 -0.056 0.000 0.988 85 I CA -0.153 61.194 61.300 0.079 0.000 1.260 85 I CB 1.654 39.696 38.000 0.070 0.000 1.410 85 I HN 0.834 nan 8.210 nan 0.000 0.523 86 R N 2.600 123.089 120.500 -0.020 0.000 2.535 86 R HA 0.375 4.715 4.340 0.000 0.000 0.274 86 R C -1.232 175.102 176.300 0.058 0.000 1.090 86 R CA -0.755 55.325 56.100 -0.034 0.000 0.930 86 R CB 1.283 31.600 30.300 0.029 0.000 1.223 86 R HN 0.503 nan 8.270 nan 0.000 0.441 87 E N 2.000 122.230 120.200 0.051 0.000 2.558 87 E HA -0.043 4.308 4.350 0.000 0.000 0.255 87 E C -0.296 176.279 176.600 -0.043 0.000 0.968 87 E CA 0.398 56.787 56.400 -0.018 0.000 0.939 87 E CB 0.951 30.675 29.700 0.040 0.000 0.921 87 E HN 0.491 nan 8.360 nan 0.000 0.477 88 S N 2.669 118.310 115.700 -0.098 0.000 2.576 88 S HA -0.018 4.452 4.470 0.000 0.000 0.276 88 S C 0.262 174.825 174.600 -0.061 0.000 1.339 88 S CA -0.434 57.729 58.200 -0.061 0.000 1.039 88 S CB 0.552 63.719 63.200 -0.054 0.000 0.902 88 S HN 0.414 nan 8.310 nan 0.000 0.516 89 E N 2.368 122.540 120.200 -0.046 0.000 2.325 89 E HA 0.289 4.639 4.350 0.000 0.000 0.295 89 E C -0.949 175.628 176.600 -0.038 0.000 1.461 89 E CA -0.192 56.185 56.400 -0.038 0.000 1.698 89 E CB 0.221 29.904 29.700 -0.028 0.000 1.496 89 E HN 0.461 nan 8.360 nan 0.000 0.474 90 S N 0.711 116.386 115.700 -0.043 0.000 4.037 90 S HA 0.316 4.786 4.470 0.000 0.000 0.101 90 S C -1.474 173.103 174.600 -0.038 0.000 0.841 90 S CA -0.100 58.078 58.200 -0.036 0.000 0.808 90 S CB 0.107 63.289 63.200 -0.030 0.000 1.083 90 S HN 0.472 nan 8.310 nan 0.000 0.696 91 A N 2.560 125.354 122.820 -0.044 0.000 1.518 91 A HA 0.493 4.813 4.320 0.000 0.000 0.231 91 A C -3.441 174.104 177.584 -0.065 0.000 0.946 91 A CA -0.930 51.081 52.037 -0.044 0.000 0.693 91 A CB -0.074 18.903 19.000 -0.039 0.000 0.601 91 A HN 0.210 nan 8.150 nan 0.000 0.324 92 P HA 0.354 nan 4.420 nan 0.000 0.262 92 P C 1.324 178.567 177.300 -0.094 0.000 1.182 92 P CA 2.233 65.297 63.100 -0.060 0.000 0.761 92 P CB 0.649 32.329 31.700 -0.033 0.000 0.795 93 G N 2.010 110.719 108.800 -0.151 0.000 2.180 93 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 93 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 93 G C 0.134 174.784 174.900 -0.416 0.000 0.989 93 G CA 0.095 45.045 45.100 -0.249 0.000 0.692 93 G HN 0.512 nan 8.290 nan 0.000 0.526 94 D N -0.473 119.732 120.400 -0.325 0.000 2.372 94 D HA 0.614 5.254 4.640 0.000 0.000 0.243 94 D C 0.408 176.489 176.300 -0.366 0.000 1.121 94 D CA 0.316 54.185 54.000 -0.217 0.000 0.898 94 D CB 0.324 41.064 40.800 -0.100 0.000 1.202 94 D HN 0.137 nan 8.370 nan 0.000 0.428 95 F N -0.003 119.987 119.950 0.067 0.000 2.593 95 F HA 0.544 5.071 4.527 -0.000 0.000 0.320 95 F C 0.411 176.229 175.800 0.030 0.000 1.060 95 F CA -0.698 57.331 58.000 0.050 0.000 0.940 95 F CB 2.020 41.066 39.000 0.077 0.000 1.268 95 F HN 0.062 nan 8.300 nan 0.000 0.475 96 S N 1.391 117.237 115.700 0.242 0.000 2.564 96 S HA 0.661 5.131 4.470 0.000 0.000 0.274 96 S C -1.757 172.936 174.600 0.156 0.000 1.124 96 S CA -0.670 57.626 58.200 0.160 0.000 0.869 96 S CB 2.035 65.293 63.200 0.096 0.000 1.105 96 S HN 0.583 nan 8.310 nan 0.000 0.472 97 L N 2.128 123.463 121.223 0.186 0.000 2.349 97 L HA 0.665 5.005 4.340 0.000 0.000 0.278 97 L C -1.007 176.019 176.870 0.260 0.000 0.996 97 L CA -0.110 54.845 54.840 0.192 0.000 0.825 97 L CB 1.576 43.718 42.059 0.140 0.000 1.243 97 L HN 0.587 nan 8.230 nan 0.000 0.412 98 S N 3.595 119.420 115.700 0.208 0.000 2.449 98 S HA 0.658 5.128 4.470 0.000 0.000 0.310 98 S C -0.696 173.977 174.600 0.122 0.000 1.096 98 S CA -0.482 57.812 58.200 0.156 0.000 1.095 98 S CB 1.797 65.104 63.200 0.178 0.000 1.007 98 S HN 0.387 nan 8.310 nan 0.000 0.474 99 V N 4.178 124.147 119.914 0.092 0.000 2.531 99 V HA 0.420 4.540 4.120 0.000 0.000 0.301 99 V C 0.041 176.191 176.094 0.093 0.000 1.034 99 V CA -0.932 61.447 62.300 0.131 0.000 0.865 99 V CB 1.903 33.834 31.823 0.179 0.000 0.995 99 V HN 0.693 nan 8.190 nan 0.000 0.424 100 K N 4.234 124.688 120.400 0.090 0.000 2.339 100 K HA 0.409 4.729 4.320 0.000 0.000 0.286 100 K C -1.694 175.003 176.600 0.161 0.000 1.050 100 K CA -0.028 56.303 56.287 0.073 0.000 0.956 100 K CB 0.559 33.078 32.500 0.032 0.000 0.990 100 K HN 0.575 nan 8.250 nan 0.000 0.475 101 F N 3.191 123.134 119.950 -0.012 0.000 2.623 101 F HA 0.324 4.851 4.527 0.000 0.000 0.323 101 F C 0.215 176.013 175.800 -0.003 0.000 1.158 101 F CA 0.760 58.757 58.000 -0.005 0.000 1.030 101 F CB 1.229 40.233 39.000 0.007 0.000 1.280 101 F HN 0.862 nan 8.300 nan 0.000 0.474 102 G N 5.199 113.629 108.800 -0.616 0.000 2.550 102 G HA2 -0.390 3.570 3.960 0.000 0.000 0.277 102 G HA3 -0.390 3.570 3.960 0.000 0.000 0.277 102 G C 0.425 175.246 174.900 -0.133 0.000 1.190 102 G CA 0.503 45.412 45.100 -0.319 0.000 0.971 102 G HN 0.885 nan 8.290 nan 0.000 0.559 103 N N 0.693 119.362 118.700 -0.052 0.000 2.299 103 N HA 0.154 4.894 4.740 0.000 0.000 0.187 103 N C -0.362 175.146 175.510 -0.004 0.000 1.099 103 N CA 0.219 53.253 53.050 -0.027 0.000 0.867 103 N CB 0.130 38.607 38.487 -0.017 0.000 0.974 103 N HN 0.476 nan 8.380 nan 0.000 0.477 104 D N -0.199 120.211 120.400 0.016 0.000 2.437 104 D HA 0.301 4.941 4.640 0.000 0.000 0.259 104 D C -0.454 175.855 176.300 0.017 0.000 1.118 104 D CA -0.323 53.689 54.000 0.020 0.000 1.017 104 D CB 1.988 42.807 40.800 0.032 0.000 1.120 104 D HN -0.294 nan 8.370 nan 0.000 0.541 105 V N 0.863 120.759 119.914 -0.030 0.000 2.487 105 V HA 0.336 4.456 4.120 0.000 0.000 0.298 105 V C -0.237 175.706 176.094 -0.252 0.000 1.028 105 V CA -0.725 61.518 62.300 -0.095 0.000 0.860 105 V CB 1.468 33.240 31.823 -0.085 0.000 0.991 105 V HN 0.322 nan 8.190 nan 0.000 0.427 106 Q N 2.996 122.628 119.800 -0.279 0.000 2.301 106 Q HA 0.586 4.926 4.340 0.000 0.000 0.267 106 Q C -1.241 174.324 176.000 -0.725 0.000 1.035 106 Q CA -0.819 54.723 55.803 -0.436 0.000 0.856 106 Q CB 2.153 30.800 28.738 -0.152 0.000 1.337 106 Q HN 0.729 nan 8.270 nan 0.000 0.450 107 H N 0.965 119.779 119.070 -0.426 0.000 2.622 107 H HA 0.498 5.054 4.556 -0.000 0.000 0.363 107 H C -1.181 173.684 175.328 -0.771 0.000 1.151 107 H CA -0.441 55.391 56.048 -0.360 0.000 1.184 107 H CB 1.075 30.718 29.762 -0.198 0.000 1.643 107 H HN 0.476 nan 8.280 nan 0.000 0.531 108 F N 0.698 120.712 119.950 0.107 0.000 2.573 108 F HA 0.229 4.756 4.527 -0.000 0.000 0.316 108 F C 0.412 176.235 175.800 0.037 0.000 1.148 108 F CA -0.899 57.130 58.000 0.049 0.000 0.940 108 F CB 1.980 40.989 39.000 0.015 0.000 1.214 108 F HN 0.236 nan 8.300 nan 0.000 0.448 109 K N 1.671 122.159 120.400 0.147 0.000 2.382 109 K HA 0.424 4.744 4.320 0.000 0.000 0.275 109 K C -0.819 175.822 176.600 0.069 0.000 1.009 109 K CA -0.169 56.170 56.287 0.086 0.000 0.970 109 K CB 0.759 33.282 32.500 0.037 0.000 0.934 109 K HN 0.478 nan 8.250 nan 0.000 0.479 110 V N 6.601 126.560 119.914 0.075 0.000 2.304 110 V HA 0.103 4.223 4.120 0.000 0.000 0.262 110 V C -0.114 175.958 176.094 -0.036 0.000 1.061 110 V CA -0.762 61.560 62.300 0.037 0.000 0.872 110 V CB 0.159 32.075 31.823 0.156 0.000 1.077 110 V HN 0.603 nan 8.190 nan 0.000 0.480 111 L N 5.790 126.823 121.223 -0.316 0.000 2.476 111 L HA 0.449 4.789 4.340 0.000 0.000 0.264 111 L C 0.707 177.400 176.870 -0.295 0.000 1.224 111 L CA 0.540 55.100 54.840 -0.466 0.000 0.821 111 L CB 0.005 41.416 42.059 -1.080 0.000 1.101 111 L HN 0.564 nan 8.230 nan 0.000 0.488 112 R N 0.383 120.846 120.500 -0.060 0.000 2.698 112 R HA 0.450 4.790 4.340 0.000 0.000 0.275 112 R C -1.439 174.971 176.300 0.184 0.000 1.001 112 R CA -0.957 55.182 56.100 0.065 0.000 0.896 112 R CB 2.111 32.389 30.300 -0.037 0.000 1.218 112 R HN 0.696 nan 8.270 nan 0.000 0.462 113 D N -0.206 120.291 120.400 0.162 0.000 2.326 113 D HA 0.182 4.822 4.640 0.000 0.000 0.248 113 D C 1.086 177.403 176.300 0.029 0.000 1.001 113 D CA -0.674 53.392 54.000 0.110 0.000 0.961 113 D CB 0.964 41.799 40.800 0.058 0.000 1.183 113 D HN 0.521 nan 8.370 nan 0.000 0.502 114 G N -0.297 108.514 108.800 0.019 0.000 2.549 114 G HA2 -0.131 3.829 3.960 0.000 0.000 0.222 114 G HA3 -0.131 3.829 3.960 0.000 0.000 0.222 114 G C 1.111 176.006 174.900 -0.009 0.000 1.100 114 G CA 0.909 46.011 45.100 0.003 0.000 0.739 114 G HN 0.683 nan 8.290 nan 0.000 0.577 115 A N -0.737 122.075 122.820 -0.014 0.000 2.238 115 A HA 0.507 4.827 4.320 0.000 0.000 0.210 115 A C 1.918 179.479 177.584 -0.039 0.000 1.179 115 A CA 1.154 53.178 52.037 -0.021 0.000 0.827 115 A CB -0.165 18.823 19.000 -0.020 0.000 0.856 115 A HN 1.551 nan 8.150 nan 0.000 0.488 116 G N -0.265 108.499 108.800 -0.061 0.000 2.137 116 G HA2 -0.207 3.753 3.960 0.000 0.000 0.237 116 G HA3 -0.207 3.753 3.960 0.000 0.000 0.237 116 G C 0.089 174.846 174.900 -0.237 0.000 1.002 116 G CA 0.281 45.295 45.100 -0.143 0.000 0.702 116 G HN 0.385 nan 8.290 nan 0.000 0.515 117 K N -0.620 119.715 120.400 -0.109 0.000 2.107 117 K HA 0.568 4.888 4.320 0.000 0.000 0.251 117 K C -0.111 176.477 176.600 -0.019 0.000 1.012 117 K CA -0.159 56.112 56.287 -0.027 0.000 0.920 117 K CB 0.673 33.201 32.500 0.045 0.000 1.033 117 K HN 0.258 nan 8.250 nan 0.000 0.478 118 Y N 0.353 120.728 120.300 0.124 0.000 2.509 118 Y HA 0.542 5.092 4.550 0.000 0.000 0.341 118 Y C -0.064 175.936 175.900 0.167 0.000 1.038 118 Y CA -1.027 57.130 58.100 0.095 0.000 1.089 118 Y CB 1.352 39.805 38.460 -0.011 0.000 1.241 118 Y HN 0.544 nan 8.280 nan 0.000 0.468 119 F N -1.273 118.722 119.950 0.074 0.000 2.725 119 F HA 0.438 4.965 4.527 0.000 0.000 0.311 119 F C -1.419 174.337 175.800 -0.072 0.000 1.121 119 F CA -1.175 56.778 58.000 -0.078 0.000 0.978 119 F CB 0.591 39.519 39.000 -0.120 0.000 1.274 119 F HN 0.334 nan 8.300 nan 0.000 0.440 120 L N 1.561 122.637 121.223 -0.244 0.000 2.202 120 L HA 0.205 4.545 4.340 0.000 0.000 0.205 120 L C -0.143 176.737 176.870 0.017 0.000 1.083 120 L CA 0.486 55.207 54.840 -0.198 0.000 0.790 120 L CB 0.160 42.122 42.059 -0.161 0.000 0.942 120 L HN 0.762 nan 8.230 nan 0.000 0.452 121 W N -2.512 118.883 121.300 0.159 0.000 3.275 121 W HA 0.651 5.311 4.660 -0.000 0.000 0.306 121 W C -2.248 174.438 176.519 0.280 0.000 1.259 121 W CA -0.750 56.730 57.345 0.225 0.000 1.194 121 W CB 1.172 30.669 29.460 0.062 0.000 1.375 121 W HN -0.450 nan 8.180 nan 0.000 0.564 122 V N 1.577 121.842 119.914 0.584 0.000 3.160 122 V HA 0.718 4.838 4.120 0.000 0.000 0.310 122 V C -1.106 175.144 176.094 0.260 0.000 1.181 122 V CA -0.945 61.483 62.300 0.213 0.000 1.047 122 V CB 2.564 34.265 31.823 -0.203 0.000 1.068 122 V HN 0.434 nan 8.190 nan 0.000 0.441 123 V N 3.184 123.123 119.914 0.042 0.000 2.444 123 V HA 0.611 4.731 4.120 0.000 0.000 0.294 123 V C -0.467 175.291 176.094 -0.561 0.000 1.022 123 V CA -0.742 61.422 62.300 -0.227 0.000 0.850 123 V CB 1.458 33.105 31.823 -0.293 0.000 0.992 123 V HN 0.834 nan 8.190 nan 0.000 0.426 124 K N 3.956 123.967 120.400 -0.649 0.000 2.426 124 K HA 0.758 5.078 4.320 0.000 0.000 0.251 124 K C -1.558 174.586 176.600 -0.759 0.000 0.941 124 K CA -0.533 55.358 56.287 -0.660 0.000 0.808 124 K CB 2.630 34.967 32.500 -0.272 0.000 1.265 124 K HN 0.464 nan 8.250 nan 0.000 0.432 125 F N 0.476 120.392 119.950 -0.056 0.000 2.507 125 F HA 0.345 4.872 4.527 0.000 0.000 0.327 125 F C 1.279 177.070 175.800 -0.016 0.000 1.068 125 F CA -1.034 56.944 58.000 -0.037 0.000 0.965 125 F CB 0.786 39.768 39.000 -0.030 0.000 1.192 125 F HN 0.414 nan 8.300 nan 0.000 0.476 126 N N -0.015 118.789 118.700 0.174 0.000 2.457 126 N HA -0.006 4.734 4.740 0.000 0.000 0.180 126 N C -0.349 175.216 175.510 0.092 0.000 1.050 126 N CA 0.517 53.627 53.050 0.100 0.000 0.906 126 N CB 0.063 38.593 38.487 0.072 0.000 0.968 126 N HN 0.625 nan 8.380 nan 0.000 0.445 127 S N -1.803 113.966 115.700 0.115 0.000 2.567 127 S HA 0.291 4.761 4.470 0.000 0.000 0.270 127 S C 0.443 175.067 174.600 0.039 0.000 1.152 127 S CA -0.767 57.472 58.200 0.065 0.000 0.835 127 S CB 0.826 64.053 63.200 0.044 0.000 1.115 127 S HN -0.233 nan 8.310 nan 0.000 0.459 128 L N 2.151 123.382 121.223 0.013 0.000 2.043 128 L HA -0.092 4.248 4.340 0.000 0.000 0.212 128 L C 2.421 179.265 176.870 -0.044 0.000 1.075 128 L CA 2.074 56.903 54.840 -0.020 0.000 0.752 128 L CB -2.040 40.011 42.059 -0.012 0.000 0.891 128 L HN 0.961 nan 8.230 nan 0.000 0.432 129 N N -0.235 118.452 118.700 -0.021 0.000 2.036 129 N HA -0.237 4.503 4.740 0.000 0.000 0.195 129 N C 1.661 177.144 175.510 -0.046 0.000 1.037 129 N CA 1.598 54.635 53.050 -0.022 0.000 0.855 129 N CB 0.121 38.607 38.487 -0.002 0.000 1.033 129 N HN 0.464 nan 8.380 nan 0.000 0.423 130 E N 0.837 121.015 120.200 -0.037 0.000 2.077 130 E HA -0.195 4.155 4.350 0.000 0.000 0.193 130 E C 2.173 178.560 176.600 -0.355 0.000 0.989 130 E CA 0.721 57.086 56.400 -0.059 0.000 0.800 130 E CB -0.159 29.592 29.700 0.086 0.000 0.746 130 E HN 0.425 nan 8.360 nan 0.000 0.452 131 L N 0.789 121.711 121.223 -0.502 0.000 1.989 131 L HA -0.196 4.144 4.340 0.000 0.000 0.211 131 L C 2.356 179.010 176.870 -0.361 0.000 1.071 131 L CA 1.222 55.495 54.840 -0.945 0.000 0.749 131 L CB -0.205 41.598 42.059 -0.427 0.000 0.890 131 L HN 0.010 nan 8.230 nan 0.000 0.431 132 V N 0.371 120.189 119.914 -0.160 0.000 2.343 132 V HA -0.291 3.829 4.120 0.000 0.000 0.247 132 V C 2.186 178.284 176.094 0.007 0.000 1.051 132 V CA 2.108 64.387 62.300 -0.035 0.000 1.036 132 V CB -0.663 31.143 31.823 -0.029 0.000 0.654 132 V HN 0.527 nan 8.190 nan 0.000 0.451 133 D N -1.353 119.030 120.400 -0.028 0.000 2.149 133 D HA -0.201 4.439 4.640 0.000 0.000 0.198 133 D C 1.841 178.159 176.300 0.029 0.000 0.990 133 D CA 1.400 55.402 54.000 0.002 0.000 0.839 133 D CB -0.203 40.599 40.800 0.005 0.000 0.948 133 D HN 0.607 nan 8.370 nan 0.000 0.460 134 Y N 1.119 121.333 120.300 -0.143 0.000 2.109 134 Y HA -0.170 4.380 4.550 0.000 0.000 0.285 134 Y C 1.802 177.596 175.900 -0.176 0.000 1.131 134 Y CA 1.628 59.640 58.100 -0.147 0.000 1.121 134 Y CB -0.319 38.014 38.460 -0.213 0.000 0.987 134 Y HN 0.151 nan 8.280 nan 0.000 0.495 135 H N 0.816 119.968 119.070 0.136 0.000 2.696 135 H HA 0.046 4.602 4.556 0.000 0.000 0.288 135 H C 1.505 176.893 175.328 0.100 0.000 1.096 135 H CA 0.452 56.567 56.048 0.112 0.000 1.202 135 H CB 0.000 29.842 29.762 0.133 0.000 1.279 135 H HN 0.491 nan 8.280 nan 0.000 0.630 136 R N 0.033 120.568 120.500 0.057 0.000 2.128 136 R HA -0.012 4.328 4.340 0.000 0.000 0.211 136 R C 1.771 178.064 176.300 -0.011 0.000 1.067 136 R CA 1.029 57.162 56.100 0.054 0.000 1.010 136 R CB 0.422 30.716 30.300 -0.010 0.000 0.922 136 R HN 0.172 nan 8.270 nan 0.000 0.457 137 S N -0.858 114.768 115.700 -0.123 0.000 2.539 137 S HA 0.069 4.539 4.470 0.000 0.000 0.221 137 S C 0.467 175.010 174.600 -0.095 0.000 0.987 137 S CA -0.331 57.708 58.200 -0.267 0.000 0.929 137 S CB 0.759 63.791 63.200 -0.280 0.000 0.832 137 S HN 0.178 nan 8.310 nan 0.000 0.492 138 T N -0.016 114.587 114.554 0.081 0.000 2.956 138 T HA 0.525 4.875 4.350 0.000 0.000 0.312 138 T C -0.590 174.220 174.700 0.183 0.000 1.151 138 T CA -0.402 61.795 62.100 0.162 0.000 1.024 138 T CB 1.796 70.525 68.868 -0.232 0.000 1.140 138 T HN -0.009 nan 8.240 nan 0.000 0.473 139 S N 2.216 117.961 115.700 0.073 0.000 2.593 139 S HA 0.070 4.540 4.470 0.000 0.000 0.300 139 S C 1.523 176.240 174.600 0.193 0.000 1.267 139 S CA -0.196 57.949 58.200 -0.092 0.000 1.065 139 S CB 0.091 63.186 63.200 -0.175 0.000 0.807 139 S HN 0.628 nan 8.310 nan 0.000 0.499 140 V N 4.453 124.434 119.914 0.112 0.000 2.358 140 V HA -0.039 4.081 4.120 0.000 0.000 0.246 140 V C 1.621 177.735 176.094 0.034 0.000 1.047 140 V CA 2.010 64.369 62.300 0.099 0.000 1.035 140 V CB -0.247 31.570 31.823 -0.009 0.000 0.658 140 V HN 0.861 nan 8.190 nan 0.000 0.452 141 S N -1.133 114.557 115.700 -0.016 0.000 2.623 141 S HA 0.365 4.835 4.470 0.000 0.000 0.278 141 S C 0.900 175.501 174.600 0.000 0.000 1.148 141 S CA 0.156 58.344 58.200 -0.020 0.000 1.028 141 S CB 1.427 64.596 63.200 -0.050 0.000 1.145 141 S HN 0.374 nan 8.310 nan 0.000 0.523 142 R N -0.496 119.999 120.500 -0.008 0.000 2.612 142 R HA 0.271 4.611 4.340 0.000 0.000 0.260 142 R C 0.745 177.038 176.300 -0.012 0.000 0.943 142 R CA 0.791 56.892 56.100 0.002 0.000 1.036 142 R CB -0.359 29.947 30.300 0.011 0.000 1.520 142 R HN 0.690 nan 8.270 nan 0.000 0.563 143 N N -0.848 117.839 118.700 -0.021 0.000 2.348 143 N HA 0.069 4.809 4.740 0.000 0.000 0.183 143 N C -0.127 175.364 175.510 -0.031 0.000 1.094 143 N CA 0.081 53.119 53.050 -0.021 0.000 0.885 143 N CB 0.376 38.853 38.487 -0.018 0.000 1.065 143 N HN 0.171 nan 8.380 nan 0.000 0.472 144 Q N -0.301 119.470 119.800 -0.048 0.000 2.351 144 Q HA 0.408 4.748 4.340 0.000 0.000 0.273 144 Q C -0.982 174.947 176.000 -0.118 0.000 1.077 144 Q CA -0.842 54.921 55.803 -0.067 0.000 0.843 144 Q CB 1.815 30.515 28.738 -0.063 0.000 1.367 144 Q HN 0.039 nan 8.270 nan 0.000 0.449 145 Q N 1.932 121.638 119.800 -0.157 0.000 2.509 145 Q HA 0.423 4.763 4.340 0.000 0.000 0.236 145 Q C -0.952 174.784 176.000 -0.439 0.000 1.073 145 Q CA 0.047 55.655 55.803 -0.326 0.000 0.867 145 Q CB 0.580 29.186 28.738 -0.221 0.000 1.181 145 Q HN 0.542 nan 8.270 nan 0.000 0.526 146 I N 3.062 123.355 120.570 -0.463 0.000 2.390 146 I HA 0.355 4.525 4.170 0.000 0.000 0.283 146 I C -0.405 175.472 176.117 -0.400 0.000 1.016 146 I CA -0.599 60.511 61.300 -0.317 0.000 1.151 146 I CB 0.608 38.518 38.000 -0.151 0.000 1.293 146 I HN 0.255 nan 8.210 nan 0.000 0.458 147 F N 5.516 125.479 119.950 0.022 0.000 2.397 147 F HA 0.464 4.991 4.527 -0.000 0.000 0.331 147 F C 0.398 176.210 175.800 0.021 0.000 1.090 147 F CA -0.817 57.196 58.000 0.022 0.000 1.065 147 F CB 1.121 40.120 39.000 -0.002 0.000 1.184 147 F HN 0.155 nan 8.300 nan 0.000 0.499 148 L N 3.519 124.875 121.223 0.222 0.000 2.367 148 L HA 0.439 4.779 4.340 0.000 0.000 0.275 148 L C -0.106 176.823 176.870 0.098 0.000 1.129 148 L CA -0.180 54.735 54.840 0.124 0.000 0.839 148 L CB 0.565 42.685 42.059 0.102 0.000 1.133 148 L HN 0.593 nan 8.230 nan 0.000 0.453 149 R N 2.274 122.814 120.500 0.067 0.000 2.502 149 R HA 0.251 4.591 4.340 0.000 0.000 0.300 149 R C -1.166 175.151 176.300 0.028 0.000 0.984 149 R CA -0.895 55.231 56.100 0.043 0.000 0.882 149 R CB 2.001 32.327 30.300 0.043 0.000 1.180 149 R HN 0.570 nan 8.270 nan 0.000 0.444 150 D N 4.789 125.200 120.400 0.018 0.000 2.487 150 D HA 0.022 4.662 4.640 0.000 0.000 0.243 150 D C 1.179 177.485 176.300 0.009 0.000 1.154 150 D CA 0.467 54.474 54.000 0.011 0.000 0.876 150 D CB 0.857 41.661 40.800 0.006 0.000 1.161 150 D HN 0.411 nan 8.370 nan 0.000 0.478 151 I N 0.000 120.575 120.570 0.008 0.000 2.984 151 I HA 0.000 4.170 4.170 0.000 0.000 0.288 151 I CA 0.000 61.304 61.300 0.006 0.000 1.566 151 I CB 0.000 38.003 38.000 0.005 0.000 1.214 151 I HN 0.000 nan 8.210 nan 0.000 0.494