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 3dbr_1_L DATA FIRST_RESID 99 DATA SEQUENCE GSMLIKVKTL TGKEIEIDIE PTDKVERIKE RVEEKEGIPP QQQRLIYSGK DATA SEQUENCE QMNDEKTAAD YKILGGSVLH LVLRLRGG 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 99 G HA2 0.000 nan 3.960 nan 0.000 0.000 99 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 99 G C 0.000 174.893 174.900 -0.011 0.000 0.000 99 G CA 0.000 45.094 45.100 -0.009 0.000 0.000 100 S N 0.906 116.599 115.700 -0.011 0.000 2.594 100 S HA 0.855 5.325 4.470 0.000 0.000 0.296 100 S C -0.415 174.176 174.600 -0.015 0.000 1.124 100 S CA -0.575 57.617 58.200 -0.013 0.000 1.011 100 S CB 1.543 64.736 63.200 -0.011 0.000 1.016 100 S HN 1.113 nan 8.310 nan 0.000 0.485 101 M N 3.949 123.538 119.600 -0.019 0.000 2.389 101 M HA 0.423 4.903 4.480 0.000 0.000 0.287 101 M C -2.735 173.547 176.300 -0.029 0.000 1.063 101 M CA -0.589 54.696 55.300 -0.024 0.000 0.913 101 M CB 1.017 33.601 32.600 -0.028 0.000 1.883 101 M HN 0.581 nan 8.290 nan 0.000 0.508 102 L N 6.744 127.949 121.223 -0.031 0.000 2.341 102 L HA 0.914 5.254 4.340 0.000 0.000 0.278 102 L C -1.525 175.318 176.870 -0.045 0.000 1.005 102 L CA -0.379 54.441 54.840 -0.033 0.000 0.818 102 L CB 1.729 43.773 42.059 -0.025 0.000 1.259 102 L HN 0.689 nan 8.230 nan 0.000 0.418 103 I N 1.041 121.578 120.570 -0.055 0.000 2.865 103 I HA 0.630 4.800 4.170 0.000 0.000 0.302 103 I C -0.944 175.131 176.117 -0.070 0.000 1.140 103 I CA -0.860 60.395 61.300 -0.074 0.000 1.021 103 I CB 1.946 39.879 38.000 -0.112 0.000 1.233 103 I HN 0.450 nan 8.210 nan 0.000 0.427 104 K N 2.347 122.701 120.400 -0.076 0.000 2.095 104 K HA 0.828 5.148 4.320 0.000 0.000 0.252 104 K C -1.276 175.262 176.600 -0.103 0.000 0.977 104 K CA -1.170 55.073 56.287 -0.073 0.000 0.900 104 K CB 2.413 34.876 32.500 -0.062 0.000 1.060 104 K HN 0.516 nan 8.250 nan 0.000 0.449 105 V N 2.404 122.263 119.914 -0.092 0.000 2.577 105 V HA 0.160 4.280 4.120 0.000 0.000 0.294 105 V C -1.395 174.655 176.094 -0.074 0.000 1.052 105 V CA -0.789 61.448 62.300 -0.105 0.000 0.891 105 V CB 1.423 33.201 31.823 -0.074 0.000 1.017 105 V HN 0.631 nan 8.190 nan 0.000 0.436 106 K N 3.940 124.283 120.400 -0.094 0.000 2.349 106 K HA 0.293 4.613 4.320 0.000 0.000 0.288 106 K C 0.508 177.138 176.600 0.050 0.000 1.058 106 K CA 0.087 56.383 56.287 0.015 0.000 0.953 106 K CB 1.251 33.838 32.500 0.144 0.000 0.997 106 K HN 0.824 nan 8.250 nan 0.000 0.477 107 T N 1.667 116.242 114.554 0.034 0.000 2.619 107 T HA -0.019 4.331 4.350 0.000 0.000 0.330 107 T C 1.190 175.916 174.700 0.043 0.000 1.037 107 T CA -0.394 61.724 62.100 0.030 0.000 1.005 107 T CB 0.334 69.212 68.868 0.018 0.000 1.084 107 T HN 0.414 nan 8.240 nan 0.000 0.521 108 L N 1.732 122.972 121.223 0.029 0.000 2.622 108 L HA 0.194 4.534 4.340 0.000 0.000 0.233 108 L C 1.935 178.818 176.870 0.021 0.000 1.156 108 L CA 1.760 56.615 54.840 0.025 0.000 0.866 108 L CB -0.654 41.414 42.059 0.016 0.000 0.980 108 L HN 0.929 nan 8.230 nan 0.000 0.448 109 T N -5.709 108.858 114.554 0.023 0.000 3.200 109 T HA 0.467 4.817 4.350 0.000 0.000 0.284 109 T C 1.228 175.941 174.700 0.023 0.000 1.009 109 T CA 0.159 62.270 62.100 0.018 0.000 0.907 109 T CB 0.425 69.300 68.868 0.013 0.000 1.120 109 T HN 0.303 nan 8.240 nan 0.000 0.534 110 G N 1.984 110.806 108.800 0.037 0.000 2.225 110 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 110 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 110 G C 0.034 174.958 174.900 0.041 0.000 0.988 110 G CA 0.180 45.307 45.100 0.046 0.000 0.625 110 G HN 0.855 nan 8.290 nan 0.000 0.527 111 K N 1.674 122.091 120.400 0.028 0.000 2.412 111 K HA 0.304 4.624 4.320 0.000 0.000 0.284 111 K C 0.146 176.755 176.600 0.016 0.000 1.046 111 K CA 0.121 56.419 56.287 0.019 0.000 0.999 111 K CB 0.138 32.645 32.500 0.012 0.000 0.941 111 K HN 0.472 nan 8.250 nan 0.000 0.474 112 E N 4.702 124.908 120.200 0.010 0.000 2.266 112 E HA 0.341 4.691 4.350 0.000 0.000 0.277 112 E C -0.297 176.297 176.600 -0.009 0.000 1.018 112 E CA -0.714 55.684 56.400 -0.003 0.000 0.840 112 E CB 1.285 30.983 29.700 -0.003 0.000 1.082 112 E HN 0.577 nan 8.360 nan 0.000 0.395 113 I N -1.243 119.316 120.570 -0.018 0.000 2.644 113 I HA 0.439 4.609 4.170 0.000 0.000 0.291 113 I C -0.674 175.426 176.117 -0.027 0.000 1.180 113 I CA -0.852 60.437 61.300 -0.018 0.000 1.040 113 I CB 2.017 40.008 38.000 -0.015 0.000 1.255 113 I HN 0.314 nan 8.210 nan 0.000 0.422 114 E N 6.157 126.343 120.200 -0.024 0.000 2.283 114 E HA 0.743 5.093 4.350 0.000 0.000 0.267 114 E C -0.712 175.872 176.600 -0.027 0.000 1.045 114 E CA -0.834 55.548 56.400 -0.029 0.000 0.884 114 E CB 2.560 32.245 29.700 -0.025 0.000 1.106 114 E HN 0.675 nan 8.360 nan 0.000 0.408 115 I N -2.220 118.331 120.570 -0.032 0.000 3.195 115 I HA 0.472 4.642 4.170 0.000 0.000 0.313 115 I C -1.278 174.822 176.117 -0.029 0.000 1.237 115 I CA -1.170 60.113 61.300 -0.028 0.000 0.963 115 I CB 2.417 40.399 38.000 -0.030 0.000 1.278 115 I HN 0.159 nan 8.210 nan 0.000 0.460 116 D N 3.841 124.227 120.400 -0.024 0.000 2.425 116 D HA 0.634 5.274 4.640 0.000 0.000 0.240 116 D C -0.783 175.504 176.300 -0.022 0.000 1.080 116 D CA 0.101 54.087 54.000 -0.023 0.000 0.836 116 D CB 2.561 43.350 40.800 -0.017 0.000 1.125 116 D HN 0.436 nan 8.370 nan 0.000 0.525 117 I N 2.096 122.650 120.570 -0.025 0.000 2.497 117 I HA 0.069 4.239 4.170 0.000 0.000 0.284 117 I C 0.357 176.461 176.117 -0.021 0.000 1.060 117 I CA -0.823 60.464 61.300 -0.022 0.000 1.071 117 I CB 1.900 39.884 38.000 -0.026 0.000 1.216 117 I HN 0.228 nan 8.210 nan 0.000 0.442 118 E N 7.097 127.288 120.200 -0.015 0.000 2.373 118 E HA 0.244 4.594 4.350 0.000 0.000 0.267 118 E C -2.076 174.517 176.600 -0.012 0.000 1.032 118 E CA -1.379 55.013 56.400 -0.013 0.000 0.889 118 E CB 0.738 30.432 29.700 -0.010 0.000 0.984 118 E HN 0.252 nan 8.360 nan 0.000 0.425 119 P HA -0.346 nan 4.420 nan 0.000 0.221 119 P C 1.002 178.300 177.300 -0.004 0.000 0.967 119 P CA 2.267 65.361 63.100 -0.009 0.000 1.038 119 P CB -0.318 31.377 31.700 -0.009 0.000 0.731 120 T N 0.506 115.058 114.554 -0.004 0.000 3.406 120 T HA 0.045 4.395 4.350 0.000 0.000 0.244 120 T C -0.163 174.540 174.700 0.005 0.000 0.949 120 T CA -0.346 61.754 62.100 0.000 0.000 0.926 120 T CB -1.513 67.353 68.868 -0.004 0.000 1.089 120 T HN -0.023 nan 8.240 nan 0.000 0.604 121 D N 2.609 123.012 120.400 0.005 0.000 2.351 121 D HA 0.144 4.784 4.640 0.000 0.000 0.251 121 D C 0.429 176.741 176.300 0.019 0.000 1.137 121 D CA -0.035 53.969 54.000 0.007 0.000 0.879 121 D CB 1.103 41.904 40.800 0.002 0.000 1.181 121 D HN 0.410 nan 8.370 nan 0.000 0.448 122 K N 0.763 121.176 120.400 0.022 0.000 2.455 122 K HA -0.011 4.309 4.320 0.000 0.000 0.269 122 K C 1.364 177.990 176.600 0.043 0.000 0.972 122 K CA -0.509 55.801 56.287 0.038 0.000 0.938 122 K CB 0.780 33.299 32.500 0.031 0.000 0.931 122 K HN 0.146 nan 8.250 nan 0.000 0.507 123 V N 1.698 121.654 119.914 0.070 0.000 2.392 123 V HA -0.251 3.869 4.120 0.000 0.000 0.249 123 V C 2.265 178.374 176.094 0.025 0.000 1.059 123 V CA 1.987 64.317 62.300 0.050 0.000 1.051 123 V CB -0.653 31.209 31.823 0.065 0.000 0.658 123 V HN 0.878 nan 8.190 nan 0.000 0.455 124 E N 0.118 120.336 120.200 0.030 0.000 2.253 124 E HA -0.328 4.022 4.350 0.000 0.000 0.202 124 E C 2.368 178.974 176.600 0.010 0.000 1.014 124 E CA 1.869 58.281 56.400 0.019 0.000 0.823 124 E CB -0.058 29.654 29.700 0.021 0.000 0.736 124 E HN 0.560 nan 8.360 nan 0.000 0.478 125 R N -0.073 120.433 120.500 0.010 0.000 2.175 125 R HA 0.071 4.411 4.340 0.000 0.000 0.202 125 R C 2.381 178.679 176.300 -0.003 0.000 1.018 125 R CA 0.456 56.557 56.100 0.003 0.000 1.029 125 R CB 0.010 30.312 30.300 0.003 0.000 0.959 125 R HN 0.194 nan 8.270 nan 0.000 0.480 126 I N 1.326 121.894 120.570 -0.003 0.000 2.423 126 I HA -0.265 3.905 4.170 0.000 0.000 0.254 126 I C 1.482 177.590 176.117 -0.015 0.000 1.151 126 I CA 1.432 62.724 61.300 -0.014 0.000 1.421 126 I CB -0.156 37.833 38.000 -0.020 0.000 1.079 126 I HN 0.084 nan 8.210 nan 0.000 0.431 127 K N 0.450 120.844 120.400 -0.009 0.000 2.444 127 K HA 0.029 4.349 4.320 0.000 0.000 0.193 127 K C 1.337 177.934 176.600 -0.006 0.000 1.024 127 K CA 0.329 56.611 56.287 -0.008 0.000 1.077 127 K CB 0.205 32.702 32.500 -0.005 0.000 0.833 127 K HN 0.407 nan 8.250 nan 0.000 0.517 128 E N -0.014 120.182 120.200 -0.006 0.000 2.330 128 E HA 0.065 4.415 4.350 0.000 0.000 0.200 128 E C 1.669 178.265 176.600 -0.006 0.000 0.922 128 E CA -0.099 56.299 56.400 -0.004 0.000 0.935 128 E CB 0.489 30.188 29.700 -0.002 0.000 0.917 128 E HN 0.083 nan 8.360 nan 0.000 0.491 129 R N 0.702 121.196 120.500 -0.009 0.000 2.115 129 R HA -0.031 4.309 4.340 0.000 0.000 0.230 129 R C 2.212 178.505 176.300 -0.012 0.000 1.111 129 R CA 0.683 56.776 56.100 -0.011 0.000 0.976 129 R CB -0.417 29.874 30.300 -0.015 0.000 0.870 129 R HN 0.086 nan 8.270 nan 0.000 0.445 130 V N 1.071 120.977 119.914 -0.013 0.000 2.488 130 V HA -0.142 3.978 4.120 0.000 0.000 0.246 130 V C 2.380 178.469 176.094 -0.008 0.000 1.046 130 V CA 1.512 63.804 62.300 -0.012 0.000 1.053 130 V CB -0.404 31.410 31.823 -0.014 0.000 0.679 130 V HN 0.356 nan 8.190 nan 0.000 0.458 131 E N 0.291 120.487 120.200 -0.006 0.000 2.274 131 E HA -0.252 4.098 4.350 0.000 0.000 0.194 131 E C 2.128 178.726 176.600 -0.004 0.000 0.996 131 E CA 1.062 57.460 56.400 -0.004 0.000 0.840 131 E CB 0.078 29.776 29.700 -0.003 0.000 0.772 131 E HN 0.732 nan 8.360 nan 0.000 0.491 132 E N 0.254 120.451 120.200 -0.005 0.000 2.208 132 E HA -0.122 4.228 4.350 0.000 0.000 0.193 132 E C 1.559 178.156 176.600 -0.005 0.000 0.988 132 E CA 0.793 57.190 56.400 -0.005 0.000 0.828 132 E CB 0.277 29.974 29.700 -0.005 0.000 0.763 132 E HN 0.133 nan 8.360 nan 0.000 0.478 133 K N -0.598 119.798 120.400 -0.006 0.000 2.335 133 K HA 0.064 4.384 4.320 0.000 0.000 0.195 133 K C 1.385 177.983 176.600 -0.004 0.000 1.058 133 K CA 0.342 56.626 56.287 -0.005 0.000 0.988 133 K CB 0.553 33.049 32.500 -0.007 0.000 0.880 133 K HN -0.048 nan 8.250 nan 0.000 0.513 134 E N -0.440 119.758 120.200 -0.004 0.000 2.465 134 E HA 0.085 4.435 4.350 0.000 0.000 0.209 134 E C 0.760 177.359 176.600 -0.001 0.000 0.951 134 E CA 0.481 56.880 56.400 -0.002 0.000 0.997 134 E CB 1.275 30.974 29.700 -0.002 0.000 1.025 134 E HN 0.368 nan 8.360 nan 0.000 0.500 135 G N 2.269 111.068 108.800 -0.002 0.000 2.160 135 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 135 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 135 G C 0.236 175.136 174.900 -0.000 0.000 1.022 135 G CA 0.155 45.254 45.100 -0.001 0.000 0.741 135 G HN 0.240 nan 8.290 nan 0.000 0.508 136 I N 1.603 122.172 120.570 -0.001 0.000 2.294 136 I HA 0.187 4.357 4.170 0.000 0.000 0.295 136 I C -1.840 174.277 176.117 -0.000 0.000 1.098 136 I CA -2.061 59.239 61.300 -0.000 0.000 1.277 136 I CB 0.880 38.880 38.000 0.000 0.000 1.434 136 I HN -0.124 nan 8.210 nan 0.000 0.498 137 P HA -0.026 nan 4.420 nan 0.000 0.258 137 P C -1.952 175.348 177.300 0.000 0.000 1.172 137 P CA -0.634 62.466 63.100 0.001 0.000 0.762 137 P CB 0.125 31.826 31.700 0.001 0.000 0.764 138 P HA -0.231 nan 4.420 nan 0.000 0.216 138 P C 1.418 178.719 177.300 0.001 0.000 1.150 138 P CA 1.610 64.710 63.100 0.000 0.000 0.843 138 P CB -0.215 31.485 31.700 0.001 0.000 0.787 139 Q N -0.294 119.508 119.800 0.002 0.000 2.133 139 Q HA -0.250 4.090 4.340 0.000 0.000 0.208 139 Q C 1.792 177.794 176.000 0.003 0.000 0.991 139 Q CA 1.618 57.422 55.803 0.003 0.000 0.867 139 Q CB -0.606 28.134 28.738 0.003 0.000 0.911 139 Q HN 0.566 nan 8.270 nan 0.000 0.417 140 Q N 0.117 119.919 119.800 0.002 0.000 2.212 140 Q HA 0.144 4.484 4.340 0.000 0.000 0.213 140 Q C -0.395 175.606 176.000 0.001 0.000 0.874 140 Q CA -0.132 55.672 55.803 0.002 0.000 0.965 140 Q CB 0.392 29.131 28.738 0.002 0.000 1.074 140 Q HN 0.250 nan 8.270 nan 0.000 0.473 141 Q N 1.623 121.423 119.800 0.000 0.000 2.303 141 Q HA 0.354 4.694 4.340 0.000 0.000 0.257 141 Q C -0.807 175.191 176.000 -0.004 0.000 0.941 141 Q CA -0.592 55.211 55.803 -0.001 0.000 0.931 141 Q CB 1.122 29.858 28.738 -0.003 0.000 1.215 141 Q HN 0.114 nan 8.270 nan 0.000 0.437 142 R N 3.343 123.842 120.500 -0.002 0.000 2.310 142 R HA 0.390 4.730 4.340 0.000 0.000 0.316 142 R C -0.920 175.376 176.300 -0.007 0.000 1.004 142 R CA -0.470 55.626 56.100 -0.006 0.000 0.900 142 R CB 0.361 30.660 30.300 -0.002 0.000 1.152 142 R HN 0.573 nan 8.270 nan 0.000 0.513 143 L N 4.217 125.425 121.223 -0.025 0.000 2.276 143 L HA 0.437 4.777 4.340 0.000 0.000 0.286 143 L C -0.164 176.683 176.870 -0.039 0.000 1.061 143 L CA -0.678 54.145 54.840 -0.028 0.000 0.807 143 L CB 0.835 42.862 42.059 -0.053 0.000 1.177 143 L HN 0.305 nan 8.230 nan 0.000 0.429 144 I N 4.457 125.037 120.570 0.017 0.000 2.382 144 I HA 0.309 4.479 4.170 0.000 0.000 0.286 144 I C -0.824 175.359 176.117 0.111 0.000 1.002 144 I CA -0.326 60.991 61.300 0.029 0.000 1.135 144 I CB 1.292 39.315 38.000 0.039 0.000 1.288 144 I HN 0.274 nan 8.210 nan 0.000 0.448 145 Y N 5.205 125.459 120.300 -0.076 0.000 2.409 145 Y HA 0.401 4.951 4.550 -0.000 0.000 0.343 145 Y C 1.038 176.938 175.900 0.000 0.000 0.973 145 Y CA -0.969 57.110 58.100 -0.034 0.000 1.064 145 Y CB 1.898 40.318 38.460 -0.066 0.000 1.207 145 Y HN 0.638 nan 8.280 nan 0.000 0.452 146 S N 3.595 118.875 115.700 -0.701 0.000 3.420 146 S HA -0.247 4.223 4.470 0.000 0.000 0.367 146 S C 1.158 175.644 174.600 -0.191 0.000 1.063 146 S CA 2.180 60.086 58.200 -0.489 0.000 1.073 146 S CB -1.598 61.243 63.200 -0.598 0.000 0.905 146 S HN 2.303 nan 8.310 nan 0.000 0.485 147 G N -0.302 108.430 108.800 -0.113 0.000 2.527 147 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 147 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 147 G C 0.012 174.895 174.900 -0.029 0.000 1.177 147 G CA 0.374 45.441 45.100 -0.055 0.000 0.695 147 G HN 0.689 nan 8.290 nan 0.000 0.517 148 K N 2.244 122.634 120.400 -0.015 0.000 2.355 148 K HA 0.284 4.604 4.320 0.000 0.000 0.270 148 K C 0.812 177.379 176.600 -0.055 0.000 1.003 148 K CA 0.322 56.619 56.287 0.016 0.000 0.957 148 K CB 0.697 33.272 32.500 0.124 0.000 0.939 148 K HN 0.841 nan 8.250 nan 0.000 0.482 149 Q N 1.664 121.432 119.800 -0.055 0.000 2.372 149 Q HA 0.342 4.682 4.340 0.000 0.000 0.259 149 Q C -0.547 175.340 176.000 -0.189 0.000 0.993 149 Q CA -0.830 54.915 55.803 -0.098 0.000 0.854 149 Q CB 0.934 29.650 28.738 -0.038 0.000 1.231 149 Q HN 0.247 nan 8.270 nan 0.000 0.462 150 M N 3.436 122.819 119.600 -0.363 0.000 2.301 150 M HA -0.110 4.370 4.480 0.000 0.000 0.404 150 M C -0.181 176.046 176.300 -0.122 0.000 1.497 150 M CA 0.940 55.955 55.300 -0.475 0.000 0.867 150 M CB -0.138 32.271 32.600 -0.320 0.000 2.037 150 M HN 0.619 nan 8.290 nan 0.000 0.496 151 N N 2.753 121.498 118.700 0.074 0.000 2.414 151 N HA 0.084 4.824 4.740 0.000 0.000 0.256 151 N C -0.306 175.281 175.510 0.128 0.000 1.029 151 N CA -0.290 52.845 53.050 0.142 0.000 0.948 151 N CB 0.810 39.429 38.487 0.222 0.000 1.102 151 N HN 0.548 nan 8.380 nan 0.000 0.496 152 D N 1.885 122.326 120.400 0.068 0.000 2.397 152 D HA -0.179 4.461 4.640 0.000 0.000 0.219 152 D C 0.907 177.244 176.300 0.062 0.000 0.975 152 D CA 1.090 55.122 54.000 0.054 0.000 0.940 152 D CB 0.440 41.259 40.800 0.032 0.000 0.884 152 D HN 0.588 nan 8.370 nan 0.000 0.505 153 E N -0.022 120.224 120.200 0.078 0.000 2.244 153 E HA 0.099 4.449 4.350 0.000 0.000 0.196 153 E C 0.079 176.716 176.600 0.061 0.000 0.939 153 E CA 0.327 56.762 56.400 0.058 0.000 0.884 153 E CB 0.389 30.116 29.700 0.045 0.000 0.850 153 E HN 0.081 nan 8.360 nan 0.000 0.481 154 K N 0.463 120.922 120.400 0.099 0.000 2.237 154 K HA 0.150 4.470 4.320 0.000 0.000 0.270 154 K C 0.051 176.703 176.600 0.087 0.000 1.015 154 K CA -0.062 56.254 56.287 0.048 0.000 0.949 154 K CB 1.146 33.611 32.500 -0.058 0.000 0.976 154 K HN -0.038 nan 8.250 nan 0.000 0.472 155 T N 0.703 115.265 114.554 0.015 0.000 2.913 155 T HA 0.159 4.509 4.350 0.000 0.000 0.297 155 T C 1.395 176.139 174.700 0.074 0.000 1.029 155 T CA -0.025 62.096 62.100 0.035 0.000 1.104 155 T CB 0.960 69.828 68.868 -0.000 0.000 0.964 155 T HN 0.605 nan 8.240 nan 0.000 0.532 156 A N 3.901 126.773 122.820 0.087 0.000 2.042 156 A HA -0.052 4.268 4.320 0.000 0.000 0.222 156 A C 2.527 180.155 177.584 0.072 0.000 1.167 156 A CA 2.339 54.435 52.037 0.099 0.000 0.649 156 A CB -1.127 17.888 19.000 0.025 0.000 0.809 156 A HN 1.079 nan 8.150 nan 0.000 0.457 157 A N -0.398 122.436 122.820 0.024 0.000 1.929 157 A HA -0.101 4.219 4.320 0.000 0.000 0.216 157 A C 1.757 179.329 177.584 -0.021 0.000 1.176 157 A CA 1.541 53.580 52.037 0.002 0.000 0.628 157 A CB -0.477 18.516 19.000 -0.011 0.000 0.816 157 A HN 0.443 nan 8.150 nan 0.000 0.444 158 D N -0.625 119.723 120.400 -0.088 0.000 2.133 158 D HA -0.201 4.439 4.640 0.000 0.000 0.192 158 D C 1.087 177.224 176.300 -0.272 0.000 1.001 158 D CA 1.606 55.458 54.000 -0.246 0.000 0.844 158 D CB -0.425 40.106 40.800 -0.448 0.000 0.944 158 D HN 0.684 nan 8.370 nan 0.000 0.447 159 Y N 0.069 120.401 120.300 0.053 0.000 2.502 159 Y HA 0.118 4.668 4.550 0.000 0.000 0.295 159 Y C 0.589 176.586 175.900 0.163 0.000 1.193 159 Y CA 0.044 58.212 58.100 0.114 0.000 1.295 159 Y CB -0.005 38.545 38.460 0.149 0.000 1.059 159 Y HN -0.165 nan 8.280 nan 0.000 0.514 160 K N 0.033 120.537 120.400 0.175 0.000 3.192 160 K HA -0.206 4.114 4.320 0.000 0.000 0.278 160 K C -0.602 176.071 176.600 0.122 0.000 1.164 160 K CA 0.352 56.731 56.287 0.152 0.000 0.816 160 K CB -2.041 30.574 32.500 0.191 0.000 1.256 160 K HN 0.368 nan 8.250 nan 0.000 0.497 161 I N 2.078 122.644 120.570 -0.006 0.000 2.436 161 I HA 0.101 4.271 4.170 0.000 0.000 0.289 161 I C 0.384 176.432 176.117 -0.115 0.000 1.083 161 I CA 0.053 61.218 61.300 -0.226 0.000 1.372 161 I CB 0.283 38.133 38.000 -0.251 0.000 1.408 161 I HN 0.075 nan 8.210 nan 0.000 0.516 162 L N 6.252 127.412 121.223 -0.105 0.000 2.406 162 L HA 0.395 4.735 4.340 0.000 0.000 0.270 162 L C 1.228 178.068 176.870 -0.049 0.000 0.982 162 L CA -0.557 54.255 54.840 -0.048 0.000 0.843 162 L CB 1.511 43.567 42.059 -0.004 0.000 1.225 162 L HN 0.841 nan 8.230 nan 0.000 0.412 163 G N 2.954 111.723 108.800 -0.051 0.000 3.285 163 G HA2 -0.431 3.529 3.960 0.000 0.000 0.360 163 G HA3 -0.431 3.529 3.960 0.000 0.000 0.360 163 G C 1.017 175.893 174.900 -0.041 0.000 1.870 163 G CA 1.088 46.163 45.100 -0.042 0.000 2.065 163 G HN 0.904 nan 8.290 nan 0.000 0.941 164 G N 0.580 109.368 108.800 -0.021 0.000 3.340 164 G HA2 0.424 4.384 3.960 0.000 0.000 0.240 164 G HA3 0.424 4.384 3.960 0.000 0.000 0.240 164 G C 0.580 175.480 174.900 -0.000 0.000 1.327 164 G CA 1.272 46.367 45.100 -0.008 0.000 1.170 164 G HN 1.549 nan 8.290 nan 0.000 0.520 165 S N -0.836 114.841 115.700 -0.039 0.000 2.501 165 S HA 0.707 5.177 4.470 0.000 0.000 0.301 165 S C -0.607 173.941 174.600 -0.087 0.000 1.096 165 S CA -0.761 57.417 58.200 -0.037 0.000 1.063 165 S CB 2.581 65.658 63.200 -0.206 0.000 1.042 165 S HN -0.008 nan 8.310 nan 0.000 0.494 166 V N 3.592 123.501 119.914 -0.009 0.000 2.513 166 V HA 0.479 4.599 4.120 0.000 0.000 0.299 166 V C -0.244 175.774 176.094 -0.127 0.000 1.035 166 V CA -0.812 61.423 62.300 -0.108 0.000 0.889 166 V CB 1.232 32.968 31.823 -0.145 0.000 0.988 166 V HN 0.875 nan 8.190 nan 0.000 0.440 167 L N 4.075 125.177 121.223 -0.202 0.000 2.331 167 L HA 0.625 4.965 4.340 0.000 0.000 0.275 167 L C -0.786 175.932 176.870 -0.253 0.000 1.022 167 L CA -0.688 54.074 54.840 -0.130 0.000 0.812 167 L CB 1.388 43.390 42.059 -0.095 0.000 1.257 167 L HN 0.659 nan 8.230 nan 0.000 0.435 168 H N 2.334 121.433 119.070 0.048 0.000 2.587 168 H HA 0.420 4.976 4.556 -0.000 0.000 0.325 168 H C -0.650 174.681 175.328 0.005 0.000 1.012 168 H CA -0.519 55.541 56.048 0.021 0.000 1.213 168 H CB 1.679 31.452 29.762 0.020 0.000 1.431 168 H HN 0.380 nan 8.280 nan 0.000 0.492 169 L N 4.436 125.725 121.223 0.111 0.000 2.360 169 L HA 0.248 4.588 4.340 0.000 0.000 0.276 169 L C -0.261 176.642 176.870 0.055 0.000 1.121 169 L CA -0.219 54.655 54.840 0.057 0.000 0.845 169 L CB 0.438 42.517 42.059 0.033 0.000 1.143 169 L HN 0.395 nan 8.230 nan 0.000 0.452 170 V N 4.003 123.937 119.914 0.033 0.000 3.184 170 V HA 0.656 4.776 4.120 0.000 0.000 0.308 170 V C -0.644 175.455 176.094 0.008 0.000 1.243 170 V CA -0.816 61.495 62.300 0.017 0.000 1.058 170 V CB 2.425 34.254 31.823 0.010 0.000 1.183 170 V HN 0.510 nan 8.190 nan 0.000 0.471 171 L N 0.925 122.149 121.223 0.002 0.000 2.724 171 L HA 0.618 4.958 4.340 0.000 0.000 0.258 171 L C -0.992 175.877 176.870 -0.002 0.000 0.967 171 L CA -0.304 54.536 54.840 0.001 0.000 0.891 171 L CB 2.127 44.187 42.059 0.002 0.000 1.456 171 L HN 0.737 nan 8.230 nan 0.000 0.416 172 R N 2.328 122.827 120.500 -0.002 0.000 2.561 172 R HA 0.876 5.216 4.340 0.000 0.000 0.297 172 R C -1.841 174.458 176.300 -0.002 0.000 0.969 172 R CA -0.540 55.558 56.100 -0.002 0.000 0.879 172 R CB 1.301 31.600 30.300 -0.002 0.000 1.178 172 R HN 0.582 nan 8.270 nan 0.000 0.445 173 L N 3.771 124.993 121.223 -0.002 0.000 2.334 173 L HA 0.574 4.914 4.340 0.000 0.000 0.272 173 L C 1.189 178.058 176.870 -0.002 0.000 1.020 173 L CA -0.645 54.194 54.840 -0.002 0.000 0.812 173 L CB 1.868 43.926 42.059 -0.002 0.000 1.264 173 L HN 0.662 nan 8.230 nan 0.000 0.439 174 R N 1.121 121.621 120.500 -0.001 0.000 2.064 174 R HA 0.190 4.530 4.340 0.000 0.000 0.221 174 R C 1.088 177.387 176.300 -0.001 0.000 1.136 174 R CA 0.472 56.571 56.100 -0.001 0.000 0.980 174 R CB -0.399 29.901 30.300 -0.000 0.000 0.876 174 R HN 0.820 nan 8.270 nan 0.000 0.437 175 G N -0.149 108.650 108.800 -0.001 0.000 2.785 175 G HA2 0.341 4.301 3.960 0.000 0.000 0.256 175 G HA3 0.341 4.301 3.960 0.000 0.000 0.256 175 G C 0.051 174.950 174.900 -0.001 0.000 1.248 175 G CA 0.297 45.397 45.100 -0.001 0.000 0.914 175 G HN 0.460 nan 8.290 nan 0.000 0.580 176 G N 0.000 108.799 108.800 -0.001 0.000 5.446 176 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 176 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 176 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925