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 1mt1_1_H DATA FIRST_RESID 54 DATA SEQUENCE IXPPEAEIVP LPKLPXGALV PTAYGYIISD VPGETISAAI SVAIPKDKSL DATA SEQUENCE CGLIXEYEGK CSKKEAEKTV REXAKIGFEX RGWELDRIES IAVEHTVEKL DATA SEQUENCE GCAFAAAALW YK 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 54 I HA 0.000 nan 4.170 nan 0.000 0.288 54 I C 0.000 176.159 176.117 0.071 0.000 1.063 54 I CA 0.000 61.346 61.300 0.077 0.000 1.566 54 I CB 0.000 38.044 38.000 0.073 0.000 1.214 57 P HA 0.127 nan 4.420 nan 0.000 0.265 57 P C -0.067 177.228 177.300 -0.009 0.000 1.187 57 P CA 0.544 63.639 63.100 -0.009 0.000 0.766 57 P CB 0.291 31.974 31.700 -0.029 0.000 0.820 58 E N -1.349 118.846 120.200 -0.008 0.000 3.673 58 E HA -0.253 4.098 4.350 0.001 0.000 0.309 58 E C 0.173 176.772 176.600 -0.002 0.000 0.819 58 E CA 0.574 56.970 56.400 -0.006 0.000 1.111 58 E CB -1.667 28.027 29.700 -0.010 0.000 1.561 58 E HN 0.628 nan 8.360 nan 0.000 0.450 59 A N 1.322 124.142 122.820 -0.000 0.000 2.351 59 A HA 0.395 4.716 4.320 0.001 0.000 0.257 59 A C 0.164 177.752 177.584 0.007 0.000 1.087 59 A CA 0.066 52.100 52.037 -0.004 0.000 0.798 59 A CB 0.713 19.708 19.000 -0.008 0.000 1.033 59 A HN 0.239 nan 8.150 nan 0.000 0.488 60 E N 1.444 121.648 120.200 0.008 0.000 2.238 60 E HA 0.497 4.847 4.350 0.001 0.000 0.267 60 E C -1.160 175.452 176.600 0.021 0.000 0.887 60 E CA -0.643 55.766 56.400 0.015 0.000 0.769 60 E CB 1.092 30.801 29.700 0.015 0.000 1.187 60 E HN 0.598 nan 8.360 nan 0.000 0.416 61 I N 4.926 125.508 120.570 0.021 0.000 2.436 61 I HA 0.128 4.299 4.170 0.001 0.000 0.289 61 I C 0.117 176.250 176.117 0.026 0.000 1.083 61 I CA -0.327 60.987 61.300 0.024 0.000 1.372 61 I CB 0.378 38.389 38.000 0.018 0.000 1.408 61 I HN 0.284 nan 8.210 nan 0.000 0.516 62 V N 5.243 125.178 119.914 0.034 0.000 3.102 62 V HA 0.688 4.808 4.120 0.001 0.000 0.312 62 V C -2.495 173.621 176.094 0.038 0.000 1.135 62 V CA -1.978 60.344 62.300 0.037 0.000 1.022 62 V CB 1.428 33.279 31.823 0.048 0.000 1.056 62 V HN 0.505 nan 8.190 nan 0.000 0.436 63 P HA 0.227 nan 4.420 nan 0.000 0.269 63 P C -0.364 176.958 177.300 0.036 0.000 1.215 63 P CA -0.312 62.806 63.100 0.030 0.000 0.780 63 P CB 0.688 32.404 31.700 0.026 0.000 0.898 64 L N 4.267 125.506 121.223 0.026 0.000 2.601 64 L HA 0.082 4.422 4.340 0.001 0.000 0.277 64 L C -1.955 174.927 176.870 0.019 0.000 1.219 64 L CA -0.586 54.265 54.840 0.018 0.000 0.915 64 L CB -1.010 41.049 42.059 -0.001 0.000 1.160 64 L HN 0.340 nan 8.230 nan 0.000 0.494 65 P HA 0.146 nan 4.420 nan 0.000 0.275 65 P C -1.435 175.865 177.300 -0.001 0.000 1.266 65 P CA -0.649 62.484 63.100 0.054 0.000 0.793 65 P CB 0.355 32.147 31.700 0.153 0.000 1.074 66 K N 1.251 121.665 120.400 0.024 0.000 2.220 66 K HA 0.225 4.546 4.320 0.001 0.000 0.283 66 K C -0.629 175.952 176.600 -0.031 0.000 1.098 66 K CA -0.156 56.129 56.287 -0.004 0.000 0.928 66 K CB -0.807 31.706 32.500 0.022 0.000 1.214 66 K HN 0.348 nan 8.250 nan 0.000 0.442 67 L N 5.938 127.083 121.223 -0.129 0.000 2.349 67 L HA 0.316 4.657 4.340 0.001 0.000 0.275 67 L C -1.487 175.300 176.870 -0.138 0.000 1.115 67 L CA -1.960 52.732 54.840 -0.246 0.000 0.820 67 L CB 0.493 42.299 42.059 -0.421 0.000 1.135 67 L HN 0.592 nan 8.230 nan 0.000 0.445 71 A N 0.924 123.720 122.820 -0.039 0.000 2.498 71 A HA 0.564 4.885 4.320 0.001 0.000 0.239 71 A C 0.479 178.075 177.584 0.019 0.000 1.068 71 A CA 0.257 52.294 52.037 0.000 0.000 0.766 71 A CB 0.082 18.992 19.000 -0.150 0.000 1.003 71 A HN 0.515 nan 8.150 nan 0.000 0.497 72 L N 3.426 124.736 121.223 0.144 0.000 2.312 72 L HA 0.241 4.581 4.340 0.001 0.000 0.287 72 L C -0.677 176.351 176.870 0.262 0.000 1.091 72 L CA -0.413 54.522 54.840 0.158 0.000 0.846 72 L CB 0.226 42.382 42.059 0.161 0.000 1.219 72 L HN 0.403 nan 8.230 nan 0.000 0.439 73 V N 4.677 124.682 119.914 0.152 0.000 2.350 73 V HA 0.287 4.408 4.120 0.001 0.000 0.276 73 V C -1.989 174.232 176.094 0.212 0.000 1.028 73 V CA -1.771 60.650 62.300 0.203 0.000 0.860 73 V CB 1.216 33.023 31.823 -0.027 0.000 0.990 73 V HN 0.562 nan 8.190 nan 0.000 0.453 74 P HA 0.291 nan 4.420 nan 0.000 0.270 74 P C -0.423 176.980 177.300 0.171 0.000 1.242 74 P CA 0.347 63.561 63.100 0.189 0.000 0.768 74 P CB 0.334 32.136 31.700 0.170 0.000 0.820 75 T N 2.133 116.795 114.554 0.181 0.000 2.921 75 T HA 0.631 4.982 4.350 0.001 0.000 0.297 75 T C -0.614 174.214 174.700 0.214 0.000 1.013 75 T CA -0.521 61.707 62.100 0.213 0.000 0.990 75 T CB 1.713 70.755 68.868 0.289 0.000 1.023 75 T HN 0.254 nan 8.240 nan 0.000 0.447 76 A N 3.351 126.255 122.820 0.141 0.000 2.290 76 A HA 0.848 5.169 4.320 0.001 0.000 0.310 76 A C -0.931 176.716 177.584 0.106 0.000 1.202 76 A CA -0.562 51.505 52.037 0.050 0.000 0.837 76 A CB 0.063 19.078 19.000 0.025 0.000 1.139 76 A HN 0.917 nan 8.150 nan 0.000 0.509 77 Y N -0.423 119.867 120.300 -0.016 0.000 2.638 77 Y HA 0.785 5.335 4.550 0.001 0.000 0.335 77 Y C -0.167 175.714 175.900 -0.032 0.000 1.155 77 Y CA -0.958 57.074 58.100 -0.112 0.000 1.046 77 Y CB 0.805 39.159 38.460 -0.177 0.000 1.303 77 Y HN 0.918 nan 8.280 nan 0.000 0.460 78 G N 0.762 109.655 108.800 0.155 0.000 2.638 78 G HA2 0.607 4.567 3.960 0.001 0.000 0.302 78 G HA3 0.607 4.567 3.960 0.001 0.000 0.302 78 G C -2.272 172.792 174.900 0.272 0.000 1.365 78 G CA -0.970 44.221 45.100 0.151 0.000 0.987 78 G HN 1.200 nan 8.290 nan 0.000 0.495 79 Y N -0.003 120.383 120.300 0.143 0.000 2.609 79 Y HA 0.819 5.369 4.550 0.001 0.000 0.336 79 Y C -1.549 174.397 175.900 0.076 0.000 1.129 79 Y CA -1.660 56.540 58.100 0.167 0.000 1.040 79 Y CB 1.968 40.627 38.460 0.332 0.000 1.310 79 Y HN 0.654 nan 8.280 nan 0.000 0.460 80 I N 3.603 124.167 120.570 -0.011 0.000 2.656 80 I HA 0.624 4.794 4.170 0.001 0.000 0.292 80 I C -1.880 174.267 176.117 0.049 0.000 1.144 80 I CA -1.034 60.198 61.300 -0.113 0.000 1.038 80 I CB 1.737 39.672 38.000 -0.108 0.000 1.244 80 I HN 0.763 nan 8.210 nan 0.000 0.420 81 I N 5.841 126.432 120.570 0.036 0.000 2.509 81 I HA 0.496 4.667 4.170 0.001 0.000 0.293 81 I C -0.565 175.577 176.117 0.043 0.000 1.020 81 I CA -0.520 60.826 61.300 0.077 0.000 1.088 81 I CB 2.122 40.198 38.000 0.126 0.000 1.267 81 I HN 0.502 nan 8.210 nan 0.000 0.430 82 S N 2.959 118.691 115.700 0.053 0.000 2.536 82 S HA 0.366 4.836 4.470 0.001 0.000 0.271 82 S C -0.917 173.714 174.600 0.051 0.000 1.134 82 S CA -0.698 57.529 58.200 0.046 0.000 0.897 82 S CB 1.371 64.599 63.200 0.047 0.000 1.094 82 S HN 0.735 nan 8.310 nan 0.000 0.473 83 D N 2.650 123.072 120.400 0.037 0.000 2.559 83 D HA 0.186 4.826 4.640 0.001 0.000 0.234 83 D C -0.288 176.028 176.300 0.028 0.000 1.226 83 D CA -0.145 53.876 54.000 0.034 0.000 0.830 83 D CB 0.135 40.951 40.800 0.026 0.000 1.028 83 D HN 0.210 nan 8.370 nan 0.000 0.492 84 V N 1.744 121.675 119.914 0.028 0.000 2.318 84 V HA 0.314 4.434 4.120 0.001 0.000 0.271 84 V C -2.199 173.906 176.094 0.019 0.000 1.030 84 V CA -1.679 60.633 62.300 0.020 0.000 0.844 84 V CB 1.190 33.023 31.823 0.016 0.000 1.015 84 V HN -0.027 nan 8.190 nan 0.000 0.460 85 P HA 0.173 nan 4.420 nan 0.000 0.264 85 P C 1.107 178.407 177.300 -0.000 0.000 1.183 85 P CA 1.379 64.484 63.100 0.008 0.000 0.763 85 P CB 0.635 32.338 31.700 0.006 0.000 0.807 86 G N 1.590 110.383 108.800 -0.011 0.000 2.234 86 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 86 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 86 G C 0.258 175.149 174.900 -0.015 0.000 0.987 86 G CA 0.105 45.195 45.100 -0.018 0.000 0.625 86 G HN 0.633 nan 8.290 nan 0.000 0.532 87 E N 1.113 121.311 120.200 -0.004 0.000 2.354 87 E HA 0.486 4.836 4.350 0.001 0.000 0.269 87 E C -0.184 176.418 176.600 0.003 0.000 1.036 87 E CA 0.068 56.471 56.400 0.004 0.000 0.876 87 E CB 0.403 30.112 29.700 0.015 0.000 1.009 87 E HN 0.133 nan 8.360 nan 0.000 0.416 88 T N 5.585 120.144 114.554 0.008 0.000 2.767 88 T HA 0.426 4.777 4.350 0.001 0.000 0.284 88 T C -0.033 174.690 174.700 0.039 0.000 0.973 88 T CA -0.537 61.571 62.100 0.014 0.000 0.996 88 T CB 0.166 69.040 68.868 0.010 0.000 0.927 88 T HN 0.436 nan 8.240 nan 0.000 0.456 89 I N 0.252 120.862 120.570 0.067 0.000 2.785 89 I HA 0.907 5.078 4.170 0.001 0.000 0.302 89 I C -0.329 175.839 176.117 0.084 0.000 1.069 89 I CA -0.994 60.347 61.300 0.068 0.000 1.045 89 I CB 2.499 40.544 38.000 0.075 0.000 1.236 89 I HN 0.640 nan 8.210 nan 0.000 0.429 90 S N 2.844 118.580 115.700 0.060 0.000 2.618 90 S HA 0.964 5.434 4.470 0.001 0.000 0.277 90 S C -0.839 173.788 174.600 0.045 0.000 1.138 90 S CA -0.673 57.572 58.200 0.076 0.000 0.844 90 S CB 1.914 65.175 63.200 0.101 0.000 1.127 90 S HN 1.337 nan 8.310 nan 0.000 0.474 91 A N 0.234 123.094 122.820 0.068 0.000 2.486 91 A HA 0.984 5.305 4.320 0.001 0.000 0.300 91 A C -0.566 177.060 177.584 0.070 0.000 1.048 91 A CA -0.448 51.615 52.037 0.043 0.000 0.696 91 A CB 1.305 20.328 19.000 0.037 0.000 1.278 91 A HN 2.018 nan 8.150 nan 0.000 0.405 92 A N 0.900 123.776 122.820 0.093 0.000 2.556 92 A HA 0.887 5.207 4.320 0.001 0.000 0.294 92 A C -1.424 176.190 177.584 0.051 0.000 1.091 92 A CA -0.390 51.695 52.037 0.080 0.000 0.704 92 A CB 1.265 20.336 19.000 0.119 0.000 1.300 92 A HN 1.829 nan 8.150 nan 0.000 0.406 93 I N 0.746 121.328 120.570 0.019 0.000 2.656 93 I HA 0.657 4.827 4.170 0.001 0.000 0.292 93 I C -0.194 175.926 176.117 0.005 0.000 1.144 93 I CA 0.308 61.612 61.300 0.005 0.000 1.038 93 I CB 2.352 40.336 38.000 -0.027 0.000 1.244 93 I HN 0.926 nan 8.210 nan 0.000 0.420 94 S N 5.625 121.328 115.700 0.006 0.000 2.632 94 S HA 0.923 5.393 4.470 0.001 0.000 0.289 94 S C -1.414 173.186 174.600 -0.000 0.000 1.115 94 S CA -0.705 57.491 58.200 -0.005 0.000 0.889 94 S CB 2.080 65.269 63.200 -0.018 0.000 1.116 94 S HN 0.453 nan 8.310 nan 0.000 0.486 95 V N 1.078 120.985 119.914 -0.011 0.000 2.532 95 V HA 0.717 4.837 4.120 0.001 0.000 0.294 95 V C -0.058 176.012 176.094 -0.039 0.000 1.036 95 V CA -0.599 61.702 62.300 0.002 0.000 0.876 95 V CB 1.157 32.990 31.823 0.016 0.000 1.012 95 V HN 1.252 nan 8.190 nan 0.000 0.432 96 A N 6.595 129.376 122.820 -0.064 0.000 2.276 96 A HA 0.822 5.142 4.320 0.001 0.000 0.300 96 A C -0.388 177.112 177.584 -0.140 0.000 1.235 96 A CA -0.237 51.641 52.037 -0.264 0.000 0.867 96 A CB 0.145 18.798 19.000 -0.578 0.000 1.137 96 A HN 0.788 nan 8.150 nan 0.000 0.527 97 I N 5.263 125.753 120.570 -0.133 0.000 2.336 97 I HA 0.324 4.495 4.170 0.001 0.000 0.292 97 I C -1.989 174.193 176.117 0.110 0.000 0.991 97 I CA -2.178 59.148 61.300 0.042 0.000 1.227 97 I CB 2.153 40.161 38.000 0.014 0.000 1.366 97 I HN 0.491 nan 8.210 nan 0.000 0.466 98 P HA 0.092 nan 4.420 nan 0.000 0.282 98 P C -0.023 177.360 177.300 0.138 0.000 1.249 98 P CA -0.558 62.772 63.100 0.384 0.000 0.806 98 P CB 1.666 33.505 31.700 0.232 0.000 0.984 99 K N 1.346 121.818 120.400 0.119 0.000 2.057 99 K HA -0.109 4.211 4.320 0.001 0.000 0.206 99 K C 0.208 176.805 176.600 -0.004 0.000 1.050 99 K CA 1.241 57.555 56.287 0.046 0.000 0.935 99 K CB -0.611 31.917 32.500 0.047 0.000 0.715 99 K HN 0.473 nan 8.250 nan 0.000 0.439 100 D N 1.753 122.124 120.400 -0.049 0.000 2.344 100 D HA 0.004 4.644 4.640 0.001 0.000 0.253 100 D C 0.471 176.700 176.300 -0.118 0.000 1.255 100 D CA 0.053 53.988 54.000 -0.108 0.000 0.894 100 D CB 0.843 41.526 40.800 -0.194 0.000 1.067 100 D HN -0.135 nan 8.370 nan 0.000 0.492 101 K N 1.713 122.067 120.400 -0.077 0.000 2.515 101 K HA -0.065 4.256 4.320 0.001 0.000 0.196 101 K C 1.571 178.120 176.600 -0.085 0.000 1.038 101 K CA 0.337 56.586 56.287 -0.063 0.000 0.967 101 K CB -0.269 32.209 32.500 -0.037 0.000 0.780 101 K HN 0.437 nan 8.250 nan 0.000 0.483 102 S N -0.564 115.062 115.700 -0.123 0.000 2.501 102 S HA 0.104 4.574 4.470 0.001 0.000 0.220 102 S C 1.091 175.580 174.600 -0.185 0.000 0.997 102 S CA -0.283 57.841 58.200 -0.126 0.000 0.919 102 S CB -0.120 63.010 63.200 -0.118 0.000 0.778 102 S HN 0.064 nan 8.310 nan 0.000 0.523 103 L N 1.466 122.513 121.223 -0.294 0.000 2.488 103 L HA 0.489 4.830 4.340 0.001 0.000 0.249 103 L C 0.801 177.524 176.870 -0.244 0.000 1.151 103 L CA -1.249 53.302 54.840 -0.483 0.000 0.806 103 L CB 0.626 42.051 42.059 -1.056 0.000 1.261 103 L HN 0.426 nan 8.230 nan 0.000 0.484 104 C N -1.389 117.820 119.300 -0.151 0.000 2.345 104 C HA 0.856 5.316 4.460 0.001 0.000 0.370 104 C C 0.527 175.677 174.990 0.266 0.000 1.209 104 C CA -0.768 58.309 59.018 0.098 0.000 2.133 104 C CB 0.477 28.319 27.740 0.170 0.000 2.293 104 C HN 0.805 nan 8.230 nan 0.000 0.544 105 G N 0.151 109.096 108.800 0.242 0.000 2.425 105 G HA2 0.549 4.510 3.960 0.001 0.000 0.302 105 G HA3 0.549 4.510 3.960 0.001 0.000 0.302 105 G C -1.318 173.770 174.900 0.313 0.000 1.159 105 G CA -0.476 44.812 45.100 0.314 0.000 0.865 105 G HN 0.966 nan 8.290 nan 0.000 0.515 106 L N 1.733 123.180 121.223 0.373 0.000 2.305 106 L HA 0.628 4.969 4.340 0.001 0.000 0.284 106 L C -0.204 176.750 176.870 0.140 0.000 1.013 106 L CA -0.612 54.381 54.840 0.256 0.000 0.819 106 L CB 0.980 43.242 42.059 0.337 0.000 1.227 106 L HN 0.434 nan 8.230 nan 0.000 0.417 110 Y N 1.206 121.489 120.300 -0.029 0.000 2.544 110 Y HA 0.467 5.017 4.550 0.000 0.000 0.342 110 Y C -1.767 174.119 175.900 -0.023 0.000 1.062 110 Y CA -0.447 57.637 58.100 -0.026 0.000 1.023 110 Y CB 1.642 40.090 38.460 -0.021 0.000 1.308 110 Y HN 0.645 nan 8.280 nan 0.000 0.457 111 E N 3.831 123.494 120.200 -0.895 0.000 2.343 111 E HA 0.743 5.093 4.350 0.001 0.000 0.278 111 E C -1.361 174.735 176.600 -0.840 0.000 0.910 111 E CA -0.824 55.203 56.400 -0.622 0.000 0.757 111 E CB 2.141 31.644 29.700 -0.328 0.000 1.218 111 E HN 1.004 nan 8.360 nan 0.000 0.435 112 G N 1.283 109.817 108.800 -0.443 0.000 2.451 112 G HA2 0.359 4.320 3.960 0.001 0.000 0.292 112 G HA3 0.359 4.320 3.960 0.001 0.000 0.292 112 G C -1.470 173.397 174.900 -0.054 0.000 1.427 112 G CA -1.006 43.946 45.100 -0.246 0.000 0.792 112 G HN 0.250 nan 8.290 nan 0.000 0.498 113 K N 0.547 120.941 120.400 -0.011 0.000 2.333 113 K HA 0.503 4.824 4.320 0.001 0.000 0.241 113 K C -0.001 176.627 176.600 0.046 0.000 1.193 113 K CA -0.205 56.093 56.287 0.017 0.000 1.142 113 K CB -0.373 32.132 32.500 0.009 0.000 1.731 113 K HN 0.764 nan 8.250 nan 0.000 0.344 114 C N -2.223 117.118 119.300 0.068 0.000 3.292 114 C HA 0.687 5.147 4.460 0.001 0.000 0.369 114 C C 0.213 175.246 174.990 0.071 0.000 1.664 114 C CA -1.202 57.862 59.018 0.077 0.000 1.204 114 C CB 1.007 28.817 27.740 0.117 0.000 1.978 114 C HN 0.517 nan 8.230 nan 0.000 0.435 115 S N 0.315 116.051 115.700 0.060 0.000 2.669 115 S HA 0.315 4.786 4.470 0.001 0.000 0.270 115 S C 0.811 175.448 174.600 0.061 0.000 1.225 115 S CA 0.055 58.284 58.200 0.049 0.000 0.991 115 S CB 0.944 64.162 63.200 0.031 0.000 0.987 115 S HN 1.069 nan 8.310 nan 0.000 0.552 116 K N 0.931 121.362 120.400 0.052 0.000 2.032 116 K HA -0.168 4.153 4.320 0.001 0.000 0.209 116 K C 2.190 178.813 176.600 0.038 0.000 1.048 116 K CA 1.607 57.925 56.287 0.052 0.000 0.927 116 K CB -0.338 32.188 32.500 0.043 0.000 0.712 116 K HN 0.720 nan 8.250 nan 0.000 0.441 117 K N 0.332 120.746 120.400 0.024 0.000 2.063 117 K HA -0.172 4.149 4.320 0.001 0.000 0.208 117 K C 1.830 178.429 176.600 -0.003 0.000 1.048 117 K CA 1.621 57.913 56.287 0.008 0.000 0.928 117 K CB 0.083 32.586 32.500 0.004 0.000 0.713 117 K HN 0.149 nan 8.250 nan 0.000 0.442 118 E N 0.072 120.274 120.200 0.004 0.000 2.107 118 E HA -0.115 4.235 4.350 0.001 0.000 0.191 118 E C 1.895 178.466 176.600 -0.048 0.000 0.982 118 E CA 0.993 57.382 56.400 -0.019 0.000 0.809 118 E CB -0.120 29.581 29.700 0.001 0.000 0.756 118 E HN 0.412 nan 8.360 nan 0.000 0.459 119 A N 1.305 124.144 122.820 0.032 0.000 1.898 119 A HA -0.202 4.118 4.320 0.001 0.000 0.216 119 A C 2.129 179.705 177.584 -0.013 0.000 1.181 119 A CA 1.638 53.728 52.037 0.089 0.000 0.620 119 A CB -0.410 18.741 19.000 0.252 0.000 0.819 119 A HN 0.259 nan 8.150 nan 0.000 0.442 120 E N 0.322 120.522 120.200 -0.001 0.000 2.072 120 E HA -0.265 4.085 4.350 0.001 0.000 0.191 120 E C 1.942 178.505 176.600 -0.062 0.000 0.985 120 E CA 1.624 58.013 56.400 -0.018 0.000 0.801 120 E CB -0.061 29.637 29.700 -0.004 0.000 0.750 120 E HN 0.668 nan 8.360 nan 0.000 0.452 121 K N -0.149 120.204 120.400 -0.078 0.000 2.097 121 K HA -0.052 4.269 4.320 0.001 0.000 0.205 121 K C 1.900 178.416 176.600 -0.140 0.000 1.050 121 K CA 1.982 58.215 56.287 -0.090 0.000 0.938 121 K CB -0.775 31.681 32.500 -0.074 0.000 0.718 121 K HN -0.060 nan 8.250 nan 0.000 0.442 122 T N 0.455 114.866 114.554 -0.238 0.000 2.737 122 T HA -0.092 4.258 4.350 0.001 0.000 0.265 122 T C 1.848 176.380 174.700 -0.280 0.000 1.038 122 T CA 1.281 63.164 62.100 -0.361 0.000 1.144 122 T CB -0.404 67.981 68.868 -0.805 0.000 0.866 122 T HN 0.106 nan 8.240 nan 0.000 0.434 123 V N 1.392 121.173 119.914 -0.221 0.000 2.515 123 V HA -0.114 4.006 4.120 0.001 0.000 0.250 123 V C 2.494 178.551 176.094 -0.061 0.000 1.058 123 V CA 1.565 63.816 62.300 -0.082 0.000 1.064 123 V CB -0.410 31.418 31.823 0.008 0.000 0.675 123 V HN 0.373 nan 8.190 nan 0.000 0.461 124 R N -0.220 120.236 120.500 -0.073 0.000 2.073 124 R HA -0.053 4.287 4.340 0.001 0.000 0.229 124 R C 1.396 177.656 176.300 -0.067 0.000 1.120 124 R CA 0.844 56.906 56.100 -0.064 0.000 0.967 124 R CB -0.150 30.113 30.300 -0.061 0.000 0.862 124 R HN 0.543 nan 8.270 nan 0.000 0.436 128 K N 0.596 120.977 120.400 -0.031 0.000 2.057 128 K HA 0.011 4.331 4.320 0.001 0.000 0.207 128 K C 1.666 178.302 176.600 0.061 0.000 1.049 128 K CA 1.928 58.209 56.287 -0.011 0.000 0.931 128 K CB -0.296 32.185 32.500 -0.031 0.000 0.714 128 K HN 0.563 nan 8.250 nan 0.000 0.440 129 I N 0.418 121.006 120.570 0.030 0.000 2.286 129 I HA -0.204 3.967 4.170 0.001 0.000 0.248 129 I C 2.350 178.486 176.117 0.032 0.000 1.115 129 I CA 1.338 62.652 61.300 0.023 0.000 1.392 129 I CB -0.488 37.512 38.000 -0.000 0.000 1.065 129 I HN 0.383 nan 8.210 nan 0.000 0.418 130 G N 0.342 109.175 108.800 0.056 0.000 2.422 130 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 130 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 130 G C 1.496 176.415 174.900 0.031 0.000 1.146 130 G CA 0.444 45.565 45.100 0.034 0.000 0.769 130 G HN 0.205 nan 8.290 nan 0.000 0.547 131 F N 1.301 121.199 119.950 -0.086 0.000 2.206 131 F HA 0.186 4.713 4.527 0.001 0.000 0.298 131 F C 1.932 177.691 175.800 -0.068 0.000 1.090 131 F CA 0.136 58.103 58.000 -0.055 0.000 1.323 131 F CB -0.205 38.836 39.000 0.068 0.000 1.028 131 F HN 0.178 nan 8.300 nan 0.000 0.492 135 G N 1.306 110.011 108.800 -0.158 0.000 2.225 135 G HA2 -0.230 3.730 3.960 0.001 0.000 0.264 135 G HA3 -0.230 3.730 3.960 0.001 0.000 0.264 135 G C -0.667 174.369 174.900 0.227 0.000 1.060 135 G CA 0.314 45.438 45.100 0.040 0.000 0.833 135 G HN 0.075 nan 8.290 nan 0.000 0.498 136 W N 0.403 121.635 121.300 -0.113 0.000 2.496 136 W HA 0.610 5.271 4.660 0.001 0.000 0.327 136 W C 0.597 177.169 176.519 0.089 0.000 1.086 136 W CA -1.786 55.464 57.345 -0.159 0.000 1.222 136 W CB 0.737 29.824 29.460 -0.622 0.000 1.304 136 W HN 0.189 nan 8.180 nan 0.000 0.547 137 E N 1.845 122.222 120.200 0.296 0.000 2.338 137 E HA 0.172 4.523 4.350 0.001 0.000 0.272 137 E C -0.774 176.079 176.600 0.422 0.000 1.029 137 E CA -0.712 55.854 56.400 0.277 0.000 0.872 137 E CB 1.241 31.022 29.700 0.136 0.000 1.015 137 E HN 0.153 nan 8.360 nan 0.000 0.417 138 L N 3.389 124.794 121.223 0.302 0.000 2.289 138 L HA 0.126 4.466 4.340 0.001 0.000 0.285 138 L C 0.481 177.377 176.870 0.043 0.000 1.049 138 L CA 0.298 55.210 54.840 0.119 0.000 0.804 138 L CB 1.253 43.276 42.059 -0.059 0.000 1.195 138 L HN 0.518 nan 8.230 nan 0.000 0.428 139 D N 3.437 123.844 120.400 0.012 0.000 2.214 139 D HA 0.076 4.716 4.640 0.001 0.000 0.217 139 D C 0.141 176.419 176.300 -0.036 0.000 0.973 139 D CA 0.994 54.995 54.000 0.002 0.000 0.880 139 D CB 0.480 41.289 40.800 0.015 0.000 1.031 139 D HN 0.664 nan 8.370 nan 0.000 0.468 140 R N -1.344 119.110 120.500 -0.076 0.000 2.774 140 R HA 0.456 4.796 4.340 0.001 0.000 0.279 140 R C -1.567 174.660 176.300 -0.121 0.000 1.022 140 R CA -0.767 55.284 56.100 -0.082 0.000 0.855 140 R CB 0.208 30.481 30.300 -0.046 0.000 1.279 140 R HN -0.039 nan 8.270 nan 0.000 0.485 141 I N 1.158 121.666 120.570 -0.104 0.000 2.418 141 I HA 0.341 4.512 4.170 0.001 0.000 0.287 141 I C -0.438 175.642 176.117 -0.061 0.000 1.008 141 I CA -0.749 60.488 61.300 -0.105 0.000 1.104 141 I CB 2.159 40.089 38.000 -0.116 0.000 1.264 141 I HN 0.516 nan 8.210 nan 0.000 0.438 142 E N 4.896 125.069 120.200 -0.045 0.000 2.179 142 E HA 0.601 4.951 4.350 0.001 0.000 0.275 142 E C -0.892 175.696 176.600 -0.020 0.000 0.945 142 E CA -0.496 55.889 56.400 -0.025 0.000 0.792 142 E CB 2.248 31.940 29.700 -0.014 0.000 1.125 142 E HN 0.684 nan 8.360 nan 0.000 0.397 143 S N 2.611 118.302 115.700 -0.014 0.000 2.607 143 S HA 0.724 5.195 4.470 0.001 0.000 0.273 143 S C -0.841 173.758 174.600 -0.002 0.000 1.148 143 S CA -0.892 57.302 58.200 -0.009 0.000 0.833 143 S CB 1.578 64.769 63.200 -0.015 0.000 1.130 143 S HN 0.532 nan 8.310 nan 0.000 0.470 144 I N 0.210 120.782 120.570 0.003 0.000 2.827 144 I HA 0.800 4.970 4.170 0.001 0.000 0.298 144 I C -1.329 174.798 176.117 0.016 0.000 1.235 144 I CA -0.782 60.524 61.300 0.009 0.000 1.021 144 I CB 1.927 39.933 38.000 0.010 0.000 1.259 144 I HN 1.231 nan 8.210 nan 0.000 0.427 145 A N 5.300 128.136 122.820 0.026 0.000 2.594 145 A HA 0.882 5.203 4.320 0.001 0.000 0.291 145 A C -1.977 175.635 177.584 0.048 0.000 1.105 145 A CA -0.556 51.505 52.037 0.040 0.000 0.694 145 A CB 2.084 21.111 19.000 0.046 0.000 1.291 145 A HN 0.692 nan 8.150 nan 0.000 0.410 146 V N 0.264 120.216 119.914 0.063 0.000 3.048 146 V HA 0.693 4.814 4.120 0.001 0.000 0.303 146 V C -1.601 174.546 176.094 0.088 0.000 1.214 146 V CA -0.270 62.074 62.300 0.074 0.000 0.984 146 V CB 2.128 34.001 31.823 0.084 0.000 1.054 146 V HN 1.239 nan 8.190 nan 0.000 0.430 147 E N 3.871 124.127 120.200 0.094 0.000 2.288 147 E HA 0.695 5.046 4.350 0.001 0.000 0.268 147 E C -1.600 175.090 176.600 0.150 0.000 0.885 147 E CA -0.863 55.599 56.400 0.104 0.000 0.767 147 E CB 2.560 32.302 29.700 0.070 0.000 1.220 147 E HN 0.812 nan 8.360 nan 0.000 0.427 148 H N 0.398 119.489 119.070 0.036 0.000 2.771 148 H HA 0.373 4.930 4.556 0.000 0.000 0.361 148 H C -1.465 173.878 175.328 0.025 0.000 1.108 148 H CA -0.460 55.607 56.048 0.032 0.000 1.201 148 H CB 2.338 32.123 29.762 0.038 0.000 1.681 148 H HN 0.499 nan 8.280 nan 0.000 0.534 149 T N 5.244 119.492 114.554 -0.511 0.000 2.770 149 T HA 0.222 4.573 4.350 0.001 0.000 0.297 149 T C -0.320 174.098 174.700 -0.470 0.000 0.997 149 T CA -0.654 61.248 62.100 -0.330 0.000 0.949 149 T CB 0.408 69.157 68.868 -0.197 0.000 0.941 149 T HN 0.382 nan 8.240 nan 0.000 0.457 150 V N 4.888 124.698 119.914 -0.173 0.000 2.493 150 V HA 0.003 4.123 4.120 0.001 0.000 0.292 150 V C 1.432 177.512 176.094 -0.024 0.000 1.016 150 V CA 0.545 62.839 62.300 -0.010 0.000 1.097 150 V CB 0.133 32.002 31.823 0.076 0.000 0.947 150 V HN 0.911 nan 8.190 nan 0.000 0.479 151 E N 3.499 123.707 120.200 0.013 0.000 2.045 151 E HA -0.064 4.287 4.350 0.001 0.000 0.190 151 E C 1.538 178.153 176.600 0.025 0.000 0.968 151 E CA 0.758 57.163 56.400 0.008 0.000 0.813 151 E CB 0.223 29.935 29.700 0.021 0.000 0.780 151 E HN 0.563 nan 8.360 nan 0.000 0.455 152 K N -0.614 119.814 120.400 0.046 0.000 2.567 152 K HA 0.337 4.657 4.320 0.001 0.000 0.199 152 K C -0.671 175.957 176.600 0.047 0.000 1.412 152 K CA 0.178 56.487 56.287 0.037 0.000 1.020 152 K CB 1.092 33.609 32.500 0.029 0.000 1.487 152 K HN -0.000 nan 8.250 nan 0.000 0.531 153 L N 0.647 121.909 121.223 0.065 0.000 2.639 153 L HA 0.649 4.989 4.340 0.001 0.000 0.264 153 L C -1.225 175.693 176.870 0.079 0.000 0.948 153 L CA -0.567 54.309 54.840 0.061 0.000 0.912 153 L CB 1.759 43.838 42.059 0.034 0.000 1.294 153 L HN 0.258 nan 8.230 nan 0.000 0.412 154 G N 2.007 110.865 108.800 0.098 0.000 2.605 154 G HA2 0.652 4.612 3.960 0.001 0.000 0.296 154 G HA3 0.652 4.612 3.960 0.001 0.000 0.296 154 G C -1.977 172.900 174.900 -0.038 0.000 1.304 154 G CA -0.593 44.521 45.100 0.023 0.000 0.941 154 G HN 0.664 nan 8.290 nan 0.000 0.475 155 C N 0.314 119.498 119.300 -0.194 0.000 2.609 155 C HA 0.888 5.348 4.460 0.001 0.000 0.313 155 C C 0.076 175.025 174.990 -0.069 0.000 1.175 155 C CA 0.011 58.997 59.018 -0.054 0.000 1.434 155 C CB 0.359 28.093 27.740 -0.011 0.000 2.005 155 C HN 1.265 nan 8.230 nan 0.000 0.471 156 A N 4.605 127.470 122.820 0.076 0.000 2.342 156 A HA 0.895 5.215 4.320 0.001 0.000 0.323 156 A C -1.215 176.517 177.584 0.247 0.000 1.125 156 A CA -0.381 51.730 52.037 0.122 0.000 0.785 156 A CB 0.869 19.939 19.000 0.116 0.000 1.221 156 A HN 1.400 nan 8.150 nan 0.000 0.463 157 F N 1.789 121.768 119.950 0.048 0.000 2.581 157 F HA 0.711 5.238 4.527 0.000 0.000 0.311 157 F C -0.438 175.397 175.800 0.058 0.000 1.113 157 F CA -0.200 57.843 58.000 0.073 0.000 0.935 157 F CB 1.798 40.798 39.000 -0.001 0.000 1.232 157 F HN 0.887 nan 8.300 nan 0.000 0.445 158 A N 4.025 126.499 122.820 -0.577 0.000 2.455 158 A HA 0.986 5.306 4.320 0.001 0.000 0.300 158 A C -1.692 175.499 177.584 -0.655 0.000 1.040 158 A CA -0.034 51.735 52.037 -0.446 0.000 0.697 158 A CB 1.311 20.223 19.000 -0.146 0.000 1.265 158 A HN 1.717 nan 8.150 nan 0.000 0.407 159 A N 0.528 123.085 122.820 -0.438 0.000 2.593 159 A HA 0.963 5.284 4.320 0.001 0.000 0.290 159 A C -0.571 176.983 177.584 -0.050 0.000 1.126 159 A CA -0.078 51.817 52.037 -0.236 0.000 0.695 159 A CB 1.362 20.226 19.000 -0.226 0.000 1.290 159 A HN 2.492 nan 8.150 nan 0.000 0.414 160 A N 0.321 123.152 122.820 0.018 0.000 2.363 160 A HA 0.727 5.047 4.320 0.001 0.000 0.296 160 A C -0.044 177.584 177.584 0.072 0.000 1.237 160 A CA 0.241 52.302 52.037 0.039 0.000 0.773 160 A CB 0.298 19.318 19.000 0.035 0.000 1.153 160 A HN 2.257 nan 8.150 nan 0.000 0.473 161 A N 3.341 126.206 122.820 0.075 0.000 2.289 161 A HA 0.660 4.981 4.320 0.001 0.000 0.298 161 A C -0.194 177.454 177.584 0.107 0.000 1.208 161 A CA -0.285 51.808 52.037 0.094 0.000 0.845 161 A CB 0.086 19.124 19.000 0.064 0.000 1.125 161 A HN 0.821 nan 8.150 nan 0.000 0.517 162 L N 2.999 124.299 121.223 0.128 0.000 2.289 162 L HA 0.480 4.821 4.340 0.001 0.000 0.285 162 L C 0.120 177.124 176.870 0.223 0.000 1.049 162 L CA -0.370 54.527 54.840 0.096 0.000 0.804 162 L CB 0.989 43.064 42.059 0.026 0.000 1.195 162 L HN 0.882 nan 8.230 nan 0.000 0.428 163 W N 2.423 123.601 121.300 -0.203 0.000 3.305 163 W HA 0.439 5.099 4.660 0.001 0.000 0.398 163 W C -1.715 174.541 176.519 -0.439 0.000 1.077 163 W CA -0.653 56.575 57.345 -0.195 0.000 1.137 163 W CB 2.044 31.519 29.460 0.024 0.000 1.501 163 W HN 0.185 nan 8.180 nan 0.000 0.612 164 Y N 2.196 122.173 120.300 -0.537 0.000 2.462 164 Y HA 0.320 4.870 4.550 0.001 0.000 0.346 164 Y C 0.539 176.337 175.900 -0.170 0.000 0.976 164 Y CA -1.059 56.812 58.100 -0.382 0.000 1.044 164 Y CB 1.871 39.989 38.460 -0.569 0.000 1.230 164 Y HN -0.035 nan 8.280 nan 0.000 0.455 165 K N 0.000 120.439 120.400 0.065 0.000 2.780 165 K HA 0.000 4.320 4.320 0.001 0.000 0.191 165 K CA 0.000 56.332 56.287 0.075 0.000 0.838 165 K CB 0.000 32.529 32.500 0.049 0.000 1.064 165 K HN 0.000 nan 8.250 nan 0.000 0.543