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 3p04_1_B DATA FIRST_RESID 71 DATA SEQUENCE PVELHSFEDA QVIGGAFRDG DAVVFDXSLL SREEARRIVD FAAGLCFALH DATA SEQUENCE GKXQKIDSVT FAVVPELSNI S 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 71 P HA 0.000 nan 4.420 nan 0.000 0.000 71 P C 0.000 177.347 177.300 0.079 0.000 0.000 71 P CA 0.000 63.141 63.100 0.068 0.000 0.000 71 P CB 0.000 31.727 31.700 0.045 0.000 0.000 72 V N 1.575 121.557 119.914 0.114 0.000 2.455 72 V HA 0.298 4.420 4.120 0.002 0.000 0.273 72 V C 0.622 176.767 176.094 0.083 0.000 1.045 72 V CA -0.078 62.284 62.300 0.103 0.000 0.976 72 V CB 1.192 33.087 31.823 0.119 0.000 0.993 72 V HN 0.540 nan 8.190 nan 0.000 0.475 73 E N 5.461 125.675 120.200 0.023 0.000 2.081 73 E HA 0.392 4.744 4.350 0.002 0.000 0.281 73 E C -0.683 175.772 176.600 -0.240 0.000 0.986 73 E CA -0.235 56.119 56.400 -0.077 0.000 0.796 73 E CB 0.547 30.205 29.700 -0.070 0.000 1.085 73 E HN 0.606 nan 8.360 nan 0.000 0.398 74 L N 5.009 126.104 121.223 -0.212 0.000 2.349 74 L HA 0.267 4.608 4.340 0.002 0.000 0.275 74 L C 0.497 177.123 176.870 -0.407 0.000 1.115 74 L CA -0.223 54.479 54.840 -0.229 0.000 0.820 74 L CB 0.620 42.615 42.059 -0.106 0.000 1.135 74 L HN 0.768 nan 8.230 nan 0.000 0.445 75 H N -0.417 118.645 119.070 -0.014 0.000 3.017 75 H HA 0.175 4.731 4.556 0.002 0.000 0.255 75 H C 0.360 175.684 175.328 -0.007 0.000 0.990 75 H CA 0.345 56.389 56.048 -0.006 0.000 1.205 75 H CB 0.875 30.632 29.762 -0.010 0.000 1.460 75 H HN 0.697 nan 8.280 nan 0.000 0.478 76 S N -1.552 114.190 115.700 0.069 0.000 2.661 76 S HA 0.070 4.541 4.470 0.002 0.000 0.268 76 S C 0.008 174.619 174.600 0.019 0.000 1.162 76 S CA -0.849 57.383 58.200 0.053 0.000 0.817 76 S CB 0.347 63.579 63.200 0.054 0.000 1.141 76 S HN 0.020 nan 8.310 nan 0.000 0.477 77 F N 1.779 121.673 119.950 -0.094 0.000 2.451 77 F HA 0.153 4.682 4.527 0.002 0.000 0.299 77 F C 2.013 177.693 175.800 -0.200 0.000 1.101 77 F CA 1.432 59.340 58.000 -0.154 0.000 1.436 77 F CB -0.247 38.672 39.000 -0.135 0.000 1.074 77 F HN 0.641 nan 8.300 nan 0.000 0.553 78 E N 0.143 120.203 120.200 -0.234 0.000 2.265 78 E HA -0.174 4.177 4.350 0.002 0.000 0.196 78 E C 1.472 177.858 176.600 -0.357 0.000 0.996 78 E CA 1.001 57.222 56.400 -0.298 0.000 0.832 78 E CB -0.510 29.116 29.700 -0.123 0.000 0.756 78 E HN 0.534 nan 8.360 nan 0.000 0.491 79 D N 0.556 120.769 120.400 -0.312 0.000 2.363 79 D HA -0.002 4.639 4.640 0.002 0.000 0.220 79 D C 1.641 177.694 176.300 -0.411 0.000 0.994 79 D CA 0.584 54.424 54.000 -0.267 0.000 0.890 79 D CB 0.058 40.765 40.800 -0.156 0.000 0.906 79 D HN 0.101 nan 8.370 nan 0.000 0.530 80 A N 0.901 123.296 122.820 -0.709 0.000 2.024 80 A HA -0.247 4.074 4.320 0.002 0.000 0.220 80 A C 2.101 179.308 177.584 -0.628 0.000 1.164 80 A CA 1.200 52.682 52.037 -0.926 0.000 0.643 80 A CB -0.421 17.459 19.000 -1.868 0.000 0.806 80 A HN 0.215 nan 8.150 nan 0.000 0.451 81 Q N -0.619 118.888 119.800 -0.489 0.000 2.167 81 Q HA -0.088 4.254 4.340 0.002 0.000 0.202 81 Q C 2.119 178.059 176.000 -0.100 0.000 0.970 81 Q CA 1.426 57.099 55.803 -0.218 0.000 0.855 81 Q CB -0.249 28.382 28.738 -0.178 0.000 0.911 81 Q HN 0.573 nan 8.270 nan 0.000 0.438 82 V N 0.981 120.819 119.914 -0.126 0.000 2.307 82 V HA -0.258 3.863 4.120 0.002 0.000 0.245 82 V C 2.151 178.236 176.094 -0.015 0.000 1.045 82 V CA 1.513 63.780 62.300 -0.054 0.000 1.024 82 V CB -0.456 31.334 31.823 -0.055 0.000 0.651 82 V HN 0.311 nan 8.190 nan 0.000 0.449 83 I N 0.892 121.423 120.570 -0.065 0.000 2.142 83 I HA -0.171 4.001 4.170 0.002 0.000 0.240 83 I C 2.678 178.864 176.117 0.116 0.000 1.078 83 I CA 1.846 63.141 61.300 -0.009 0.000 1.343 83 I CB -1.073 36.811 38.000 -0.194 0.000 1.046 83 I HN 0.401 nan 8.210 nan 0.000 0.405 84 G N 0.543 109.431 108.800 0.147 0.000 2.446 84 G HA2 -0.225 3.736 3.960 0.002 0.000 0.217 84 G HA3 -0.225 3.736 3.960 0.002 0.000 0.217 84 G C 1.723 176.743 174.900 0.200 0.000 1.168 84 G CA 0.943 46.194 45.100 0.251 0.000 0.771 84 G HN 0.511 nan 8.290 nan 0.000 0.551 85 G N 1.074 109.946 108.800 0.121 0.000 2.446 85 G HA2 0.014 3.975 3.960 0.002 0.000 0.217 85 G HA3 0.014 3.975 3.960 0.002 0.000 0.217 85 G C 2.067 177.023 174.900 0.093 0.000 1.168 85 G CA 1.685 46.837 45.100 0.088 0.000 0.771 85 G HN 0.689 nan 8.290 nan 0.000 0.551 86 A N 0.306 123.193 122.820 0.110 0.000 1.873 86 A HA 0.095 4.416 4.320 0.002 0.000 0.215 86 A C 2.206 179.874 177.584 0.139 0.000 1.186 86 A CA 1.604 53.708 52.037 0.111 0.000 0.616 86 A CB -0.601 18.472 19.000 0.121 0.000 0.823 86 A HN 0.398 nan 8.150 nan 0.000 0.442 87 F N 0.538 120.523 119.950 0.058 0.000 2.134 87 F HA -0.135 4.393 4.527 0.002 0.000 0.299 87 F C 2.323 178.150 175.800 0.045 0.000 1.097 87 F CA 1.947 59.984 58.000 0.061 0.000 1.264 87 F CB -0.218 38.828 39.000 0.077 0.000 1.001 87 F HN 0.195 nan 8.300 nan 0.000 0.479 88 R N 0.130 120.665 120.500 0.058 0.000 2.115 88 R HA -0.141 4.201 4.340 0.002 0.000 0.230 88 R C 1.191 177.433 176.300 -0.096 0.000 1.111 88 R CA 1.645 57.720 56.100 -0.042 0.000 0.976 88 R CB -0.418 29.919 30.300 0.062 0.000 0.870 88 R HN 0.189 nan 8.270 nan 0.000 0.445 89 D N -0.883 119.485 120.400 -0.053 0.000 2.336 89 D HA 0.081 4.722 4.640 0.002 0.000 0.229 89 D C 0.699 176.950 176.300 -0.081 0.000 1.061 89 D CA 1.019 54.990 54.000 -0.049 0.000 0.875 89 D CB 0.643 41.438 40.800 -0.010 0.000 0.904 89 D HN 0.536 nan 8.370 nan 0.000 0.525 90 G N 1.070 109.773 108.800 -0.163 0.000 2.141 90 G HA2 -0.205 3.757 3.960 0.002 0.000 0.231 90 G HA3 -0.205 3.757 3.960 0.002 0.000 0.231 90 G C -0.329 174.509 174.900 -0.104 0.000 0.984 90 G CA -0.344 44.654 45.100 -0.170 0.000 0.660 90 G HN 0.197 nan 8.290 nan 0.000 0.525 91 D N 0.662 121.030 120.400 -0.053 0.000 2.168 91 D HA 0.658 5.299 4.640 0.002 0.000 0.246 91 D C 0.678 177.051 176.300 0.121 0.000 1.050 91 D CA 0.583 54.602 54.000 0.033 0.000 0.857 91 D CB 1.552 42.385 40.800 0.055 0.000 1.169 91 D HN 0.595 nan 8.370 nan 0.000 0.453 92 A N 1.500 124.396 122.820 0.127 0.000 2.425 92 A HA 0.493 4.814 4.320 0.002 0.000 0.249 92 A C -0.228 177.471 177.584 0.192 0.000 1.084 92 A CA -0.274 51.876 52.037 0.188 0.000 0.781 92 A CB 0.451 19.526 19.000 0.125 0.000 1.019 92 A HN 0.349 nan 8.150 nan 0.000 0.490 93 V N 2.604 122.661 119.914 0.238 0.000 2.638 93 V HA 0.529 4.650 4.120 0.002 0.000 0.306 93 V C -0.406 175.816 176.094 0.214 0.000 1.052 93 V CA -0.656 61.786 62.300 0.236 0.000 0.885 93 V CB 1.433 33.439 31.823 0.306 0.000 0.999 93 V HN 0.899 nan 8.190 nan 0.000 0.424 94 V N 6.903 126.907 119.914 0.150 0.000 2.448 94 V HA 0.810 4.931 4.120 0.002 0.000 0.295 94 V C -1.021 175.140 176.094 0.111 0.000 1.025 94 V CA -0.435 61.878 62.300 0.022 0.000 0.859 94 V CB 1.204 33.019 31.823 -0.014 0.000 0.988 94 V HN 0.767 nan 8.190 nan 0.000 0.431 95 F N 3.504 123.497 119.950 0.072 0.000 2.551 95 F HA 0.849 5.378 4.527 0.002 0.000 0.316 95 F C -0.486 175.353 175.800 0.065 0.000 1.089 95 F CA -1.046 56.985 58.000 0.051 0.000 0.915 95 F CB 1.330 40.349 39.000 0.032 0.000 1.186 95 F HN 0.556 nan 8.300 nan 0.000 0.456 99 L N 2.343 123.563 121.223 -0.004 0.000 2.591 99 L HA 0.383 4.725 4.340 0.002 0.000 0.228 99 L C -0.048 176.830 176.870 0.013 0.000 1.133 99 L CA 0.417 55.259 54.840 0.003 0.000 0.880 99 L CB -0.250 41.800 42.059 -0.015 0.000 1.033 99 L HN 0.163 nan 8.230 nan 0.000 0.450 100 L N -0.351 120.881 121.223 0.014 0.000 2.360 100 L HA 0.350 4.691 4.340 0.002 0.000 0.271 100 L C 0.837 177.721 176.870 0.024 0.000 1.057 100 L CA -0.468 54.385 54.840 0.021 0.000 0.803 100 L CB 1.677 43.750 42.059 0.023 0.000 1.207 100 L HN 0.130 nan 8.230 nan 0.000 0.445 101 S N 0.877 116.590 115.700 0.020 0.000 2.624 101 S HA 0.180 4.651 4.470 0.002 0.000 0.263 101 S C 0.963 175.570 174.600 0.011 0.000 1.287 101 S CA -0.523 57.686 58.200 0.014 0.000 0.990 101 S CB 1.218 64.422 63.200 0.007 0.000 0.950 101 S HN 0.721 nan 8.310 nan 0.000 0.561 102 R N 0.258 120.763 120.500 0.008 0.000 2.091 102 R HA -0.130 4.211 4.340 0.002 0.000 0.238 102 R C 2.036 178.332 176.300 -0.007 0.000 1.136 102 R CA 1.501 57.605 56.100 0.006 0.000 0.959 102 R CB -0.332 29.971 30.300 0.005 0.000 0.856 102 R HN 0.790 nan 8.270 nan 0.000 0.437 103 E N 0.870 121.060 120.200 -0.018 0.000 2.031 103 E HA -0.195 4.157 4.350 0.002 0.000 0.193 103 E C 1.822 178.392 176.600 -0.051 0.000 0.994 103 E CA 1.555 57.931 56.400 -0.040 0.000 0.800 103 E CB -0.054 29.618 29.700 -0.047 0.000 0.752 103 E HN 0.467 nan 8.360 nan 0.000 0.447 104 E N 0.406 120.590 120.200 -0.027 0.000 2.058 104 E HA -0.200 4.151 4.350 0.002 0.000 0.194 104 E C 2.058 178.669 176.600 0.018 0.000 0.997 104 E CA 1.094 57.494 56.400 0.000 0.000 0.801 104 E CB -0.181 29.539 29.700 0.034 0.000 0.746 104 E HN 0.234 nan 8.360 nan 0.000 0.450 105 A N 1.745 124.570 122.820 0.009 0.000 1.892 105 A HA -0.281 4.040 4.320 0.002 0.000 0.218 105 A C 2.140 179.708 177.584 -0.027 0.000 1.188 105 A CA 2.149 54.188 52.037 0.004 0.000 0.631 105 A CB -0.532 18.477 19.000 0.014 0.000 0.822 105 A HN 0.068 nan 8.150 nan 0.000 0.447 106 R N 0.175 120.655 120.500 -0.033 0.000 2.092 106 R HA -0.034 4.307 4.340 0.002 0.000 0.231 106 R C 2.123 178.398 176.300 -0.043 0.000 1.119 106 R CA 1.789 57.861 56.100 -0.047 0.000 0.970 106 R CB -0.618 29.657 30.300 -0.043 0.000 0.864 106 R HN 0.598 nan 8.270 nan 0.000 0.440 107 R N -0.059 120.405 120.500 -0.061 0.000 2.075 107 R HA -0.028 4.314 4.340 0.002 0.000 0.232 107 R C 2.143 178.550 176.300 0.179 0.000 1.126 107 R CA 1.349 57.388 56.100 -0.102 0.000 0.963 107 R CB -0.426 29.587 30.300 -0.477 0.000 0.858 107 R HN 0.196 nan 8.270 nan 0.000 0.435 108 I N 0.646 121.331 120.570 0.193 0.000 2.163 108 I HA -0.222 3.950 4.170 0.002 0.000 0.243 108 I C 2.380 178.520 176.117 0.039 0.000 1.085 108 I CA 1.423 62.789 61.300 0.109 0.000 1.347 108 I CB -0.785 37.176 38.000 -0.065 0.000 1.044 108 I HN -0.025 nan 8.210 nan 0.000 0.408 109 V N 0.947 120.842 119.914 -0.032 0.000 2.515 109 V HA -0.242 3.879 4.120 0.002 0.000 0.250 109 V C 2.115 178.210 176.094 0.003 0.000 1.058 109 V CA 1.668 63.921 62.300 -0.078 0.000 1.064 109 V CB -0.641 31.030 31.823 -0.254 0.000 0.675 109 V HN 0.340 nan 8.190 nan 0.000 0.461 110 D N -0.581 119.841 120.400 0.038 0.000 2.123 110 D HA -0.140 4.501 4.640 0.002 0.000 0.200 110 D C 1.869 178.225 176.300 0.093 0.000 0.976 110 D CA 1.134 55.160 54.000 0.043 0.000 0.831 110 D CB -0.225 40.590 40.800 0.025 0.000 0.974 110 D HN 0.463 nan 8.370 nan 0.000 0.469 111 F N 1.833 121.803 119.950 0.033 0.000 2.113 111 F HA -0.120 4.409 4.527 0.003 0.000 0.297 111 F C 2.233 178.010 175.800 -0.039 0.000 1.103 111 F CA 1.618 59.643 58.000 0.041 0.000 1.248 111 F CB -0.203 38.871 39.000 0.123 0.000 0.999 111 F HN -0.068 nan 8.300 nan 0.000 0.475 112 A N 0.406 123.306 122.820 0.133 0.000 1.978 112 A HA -0.106 4.216 4.320 0.002 0.000 0.220 112 A C 2.346 179.866 177.584 -0.107 0.000 1.170 112 A CA 1.754 53.773 52.037 -0.030 0.000 0.636 112 A CB -1.537 17.475 19.000 0.021 0.000 0.810 112 A HN 0.533 nan 8.150 nan 0.000 0.448 113 A N -0.621 122.173 122.820 -0.044 0.000 1.969 113 A HA 0.186 4.507 4.320 0.002 0.000 0.218 113 A C 2.349 179.915 177.584 -0.029 0.000 1.169 113 A CA 1.721 53.748 52.037 -0.017 0.000 0.635 113 A CB -1.175 17.833 19.000 0.013 0.000 0.810 113 A HN 0.681 nan 8.150 nan 0.000 0.445 114 G N -0.227 108.504 108.800 -0.116 0.000 2.408 114 G HA2 -0.111 3.850 3.960 0.002 0.000 0.217 114 G HA3 -0.111 3.850 3.960 0.002 0.000 0.217 114 G C 1.553 176.373 174.900 -0.133 0.000 1.150 114 G CA 0.898 45.912 45.100 -0.144 0.000 0.776 114 G HN 0.409 nan 8.290 nan 0.000 0.542 115 L N 0.050 121.117 121.223 -0.260 0.000 1.989 115 L HA -0.158 4.184 4.340 0.002 0.000 0.211 115 L C 3.075 179.927 176.870 -0.031 0.000 1.071 115 L CA 1.174 55.900 54.840 -0.191 0.000 0.749 115 L CB -0.535 41.336 42.059 -0.313 0.000 0.890 115 L HN 0.260 nan 8.230 nan 0.000 0.431 116 C N -1.026 118.185 119.300 -0.149 0.000 2.429 116 C HA -0.198 4.264 4.460 0.002 0.000 0.277 116 C C 2.675 177.711 174.990 0.077 0.000 1.262 116 C CA 0.283 59.285 59.018 -0.026 0.000 1.733 116 C CB -0.904 26.790 27.740 -0.076 0.000 2.010 116 C HN 0.514 nan 8.230 nan 0.000 0.483 117 F N 2.307 122.217 119.950 -0.067 0.000 2.095 117 F HA -0.116 4.413 4.527 0.002 0.000 0.298 117 F C 2.369 178.073 175.800 -0.160 0.000 1.104 117 F CA 1.624 59.567 58.000 -0.094 0.000 1.232 117 F CB -0.560 38.388 39.000 -0.087 0.000 0.987 117 F HN 0.161 nan 8.300 nan 0.000 0.475 118 A N 0.042 122.968 122.820 0.177 0.000 1.902 118 A HA -0.108 4.213 4.320 0.002 0.000 0.217 118 A C 1.949 179.497 177.584 -0.060 0.000 1.181 118 A CA 1.718 53.797 52.037 0.069 0.000 0.623 118 A CB -0.970 18.074 19.000 0.072 0.000 0.818 118 A HN 0.445 nan 8.150 nan 0.000 0.443 119 L N -1.634 119.610 121.223 0.035 0.000 2.872 119 L HA 0.211 4.552 4.340 0.002 0.000 0.245 119 L C -0.132 176.808 176.870 0.116 0.000 1.211 119 L CA -0.306 54.581 54.840 0.078 0.000 1.013 119 L CB -0.495 41.645 42.059 0.136 0.000 1.326 119 L HN 0.591 nan 8.230 nan 0.000 0.525 120 H N -0.829 118.251 119.070 0.016 0.000 2.713 120 H HA -0.165 4.392 4.556 0.002 0.000 0.311 120 H C 0.968 176.334 175.328 0.064 0.000 1.175 120 H CA 0.459 56.489 56.048 -0.030 0.000 1.143 120 H CB -1.285 28.445 29.762 -0.053 0.000 1.434 120 H HN 0.552 nan 8.280 nan 0.000 0.418 121 G N -0.402 108.544 108.800 0.243 0.000 2.557 121 G HA2 0.583 4.545 3.960 0.002 0.000 0.302 121 G HA3 0.583 4.545 3.960 0.002 0.000 0.302 121 G C -0.224 174.789 174.900 0.189 0.000 1.311 121 G CA -0.685 44.628 45.100 0.356 0.000 1.030 121 G HN 0.225 nan 8.290 nan 0.000 0.509 125 K N 2.801 123.016 120.400 -0.308 0.000 2.234 125 K HA 0.432 4.753 4.320 0.002 0.000 0.277 125 K C -0.146 176.151 176.600 -0.506 0.000 1.038 125 K CA -0.078 55.727 56.287 -0.803 0.000 0.888 125 K CB 0.624 32.683 32.500 -0.735 0.000 1.091 125 K HN 0.641 nan 8.250 nan 0.000 0.467 126 I N 2.084 122.344 120.570 -0.517 0.000 2.556 126 I HA -0.019 4.152 4.170 0.002 0.000 0.251 126 I C 0.340 176.300 176.117 -0.261 0.000 1.105 126 I CA 0.470 61.595 61.300 -0.292 0.000 1.436 126 I CB 0.111 37.976 38.000 -0.225 0.000 1.139 126 I HN 0.755 nan 8.210 nan 0.000 0.438 127 D N -1.753 118.462 120.400 -0.307 0.000 2.825 127 D HA 0.048 4.690 4.640 0.002 0.000 0.327 127 D C 0.656 176.839 176.300 -0.195 0.000 1.277 127 D CA 0.090 53.969 54.000 -0.202 0.000 0.950 127 D CB 0.432 41.168 40.800 -0.106 0.000 1.438 127 D HN -0.081 nan 8.370 nan 0.000 0.526 128 S N -1.100 114.562 115.700 -0.064 0.000 2.440 128 S HA -0.149 4.322 4.470 0.002 0.000 0.238 128 S C 1.572 176.270 174.600 0.163 0.000 1.010 128 S CA 1.562 59.788 58.200 0.044 0.000 0.972 128 S CB -0.867 62.360 63.200 0.045 0.000 0.774 128 S HN 1.076 nan 8.310 nan 0.000 0.501 129 V N -2.772 117.211 119.914 0.114 0.000 3.346 129 V HA 0.463 4.585 4.120 0.002 0.000 0.309 129 V C -0.082 176.118 176.094 0.177 0.000 1.457 129 V CA -0.210 62.191 62.300 0.167 0.000 1.069 129 V CB -0.133 31.744 31.823 0.091 0.000 0.944 129 V HN 0.318 nan 8.190 nan 0.000 0.449 130 T N 1.956 116.568 114.554 0.095 0.000 2.881 130 T HA 0.771 5.122 4.350 0.002 0.000 0.291 130 T C -1.166 173.420 174.700 -0.191 0.000 0.990 130 T CA -0.004 62.083 62.100 -0.021 0.000 0.976 130 T CB 1.637 70.448 68.868 -0.096 0.000 0.970 130 T HN 0.176 nan 8.240 nan 0.000 0.438 131 F N 1.132 120.744 119.950 -0.562 0.000 2.640 131 F HA 0.868 5.396 4.527 0.002 0.000 0.324 131 F C 0.036 175.319 175.800 -0.861 0.000 1.077 131 F CA -1.164 56.452 58.000 -0.641 0.000 0.965 131 F CB 1.750 40.387 39.000 -0.605 0.000 1.351 131 F HN 0.656 nan 8.300 nan 0.000 0.487 132 A N 0.543 123.194 122.820 -0.282 0.000 2.486 132 A HA 0.778 5.100 4.320 0.002 0.000 0.300 132 A C -1.709 175.893 177.584 0.030 0.000 1.048 132 A CA -0.759 51.183 52.037 -0.158 0.000 0.696 132 A CB 1.490 20.441 19.000 -0.081 0.000 1.278 132 A HN 0.949 nan 8.150 nan 0.000 0.405 133 V N 0.031 120.023 119.914 0.129 0.000 2.448 133 V HA 0.853 4.975 4.120 0.002 0.000 0.295 133 V C -0.617 175.605 176.094 0.214 0.000 1.025 133 V CA -0.724 61.611 62.300 0.059 0.000 0.859 133 V CB 1.048 32.745 31.823 -0.210 0.000 0.988 133 V HN 0.716 nan 8.190 nan 0.000 0.431 134 V N 6.405 126.484 119.914 0.276 0.000 2.444 134 V HA 0.506 4.627 4.120 0.002 0.000 0.294 134 V C -2.162 174.216 176.094 0.473 0.000 1.022 134 V CA -1.710 60.797 62.300 0.345 0.000 0.850 134 V CB 1.999 33.925 31.823 0.172 0.000 0.992 134 V HN 0.843 nan 8.190 nan 0.000 0.426 135 P HA 0.078 nan 4.420 nan 0.000 0.269 135 P C -0.174 177.160 177.300 0.055 0.000 1.215 135 P CA -0.119 62.992 63.100 0.019 0.000 0.780 135 P CB 0.982 32.500 31.700 -0.303 0.000 0.898 136 E N 1.458 121.680 120.200 0.037 0.000 2.413 136 E HA 0.060 4.412 4.350 0.002 0.000 0.263 136 E C -0.333 176.267 176.600 0.001 0.000 1.015 136 E CA -0.330 56.093 56.400 0.038 0.000 0.916 136 E CB 0.114 29.840 29.700 0.043 0.000 0.947 136 E HN 0.309 nan 8.360 nan 0.000 0.440 137 L N 3.533 124.758 121.223 0.004 0.000 2.410 137 L HA 0.109 4.451 4.340 0.002 0.000 0.273 137 L C 0.167 177.026 176.870 -0.018 0.000 1.144 137 L CA -0.469 54.368 54.840 -0.006 0.000 0.863 137 L CB 0.918 42.977 42.059 0.001 0.000 1.140 137 L HN 0.450 nan 8.230 nan 0.000 0.463 138 S N 3.527 119.215 115.700 -0.021 0.000 2.437 138 S HA 0.144 4.615 4.470 0.002 0.000 0.304 138 S C -0.106 174.482 174.600 -0.020 0.000 1.167 138 S CA -0.530 57.656 58.200 -0.024 0.000 1.106 138 S CB -0.350 62.835 63.200 -0.025 0.000 1.099 138 S HN 0.662 nan 8.310 nan 0.000 0.524 139 N N 3.184 121.870 118.700 -0.023 0.000 2.410 139 N HA 0.446 5.187 4.740 0.002 0.000 0.287 139 N C -1.419 174.078 175.510 -0.022 0.000 1.044 139 N CA -0.435 52.603 53.050 -0.021 0.000 0.881 139 N CB 1.072 39.547 38.487 -0.020 0.000 1.405 139 N HN 0.441 nan 8.380 nan 0.000 0.490 140 I N 1.722 122.280 120.570 -0.019 0.000 2.441 140 I HA 0.323 4.494 4.170 0.002 0.000 0.295 140 I C 0.098 176.205 176.117 -0.016 0.000 0.994 140 I CA -0.348 60.941 61.300 -0.018 0.000 1.144 140 I CB 1.980 39.970 38.000 -0.016 0.000 1.314 140 I HN 0.358 nan 8.210 nan 0.000 0.445 141 S N 0.000 115.690 115.700 -0.017 0.000 0.000 141 S HA 0.000 4.471 4.470 0.002 0.000 0.000 141 S CA 0.000 58.191 58.200 -0.014 0.000 0.000 141 S CB 0.000 63.191 63.200 -0.015 0.000 0.000 141 S HN 0.000 nan 8.310 nan 0.000 0.000