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 1r4n_1_I DATA FIRST_RESID 101 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LALRGG 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 101 M HA 0.000 nan 4.480 nan 0.000 0.000 101 M C 0.000 176.285 176.300 -0.025 0.000 0.000 101 M CA 0.000 55.288 55.300 -0.020 0.000 0.000 101 M CB 0.000 32.586 32.600 -0.024 0.000 0.000 102 L N 6.327 127.535 121.223 -0.026 0.000 2.337 102 L HA 0.634 4.974 4.340 -0.000 0.000 0.269 102 L C -1.154 175.693 176.870 -0.038 0.000 1.018 102 L CA -0.377 54.446 54.840 -0.029 0.000 0.876 102 L CB 0.877 42.924 42.059 -0.021 0.000 1.236 102 L HN 0.598 nan 8.230 nan 0.000 0.436 103 I N 0.996 121.535 120.570 -0.052 0.000 2.676 103 I HA 0.623 4.793 4.170 -0.000 0.000 0.309 103 I C -0.540 175.537 176.117 -0.067 0.000 0.990 103 I CA -0.695 60.563 61.300 -0.070 0.000 1.168 103 I CB 1.286 39.221 38.000 -0.109 0.000 1.343 103 I HN 0.360 nan 8.210 nan 0.000 0.482 104 K N 2.999 123.353 120.400 -0.075 0.000 2.323 104 K HA 0.645 4.965 4.320 -0.000 0.000 0.259 104 K C -1.351 175.182 176.600 -0.113 0.000 0.947 104 K CA -0.946 55.295 56.287 -0.077 0.000 0.819 104 K CB 2.550 35.012 32.500 -0.063 0.000 1.109 104 K HN 0.520 nan 8.250 nan 0.000 0.429 105 V N 4.356 124.206 119.914 -0.107 0.000 2.266 105 V HA 0.166 4.286 4.120 -0.000 0.000 0.271 105 V C -0.513 175.507 176.094 -0.122 0.000 1.032 105 V CA -0.723 61.500 62.300 -0.128 0.000 0.806 105 V CB 0.429 32.197 31.823 -0.092 0.000 1.052 105 V HN 0.650 nan 8.190 nan 0.000 0.449 106 K N 4.134 124.418 120.400 -0.194 0.000 2.437 106 K HA 0.060 4.380 4.320 -0.000 0.000 0.277 106 K C 0.773 177.347 176.600 -0.042 0.000 1.073 106 K CA 0.535 56.748 56.287 -0.124 0.000 1.105 106 K CB 0.407 32.799 32.500 -0.180 0.000 0.881 106 K HN 0.860 nan 8.250 nan 0.000 0.475 107 T N 2.418 116.964 114.554 -0.013 0.000 2.652 107 T HA -0.032 4.318 4.350 -0.000 0.000 0.345 107 T C 0.929 175.648 174.700 0.033 0.000 1.051 107 T CA -0.383 61.721 62.100 0.006 0.000 1.021 107 T CB 0.312 69.181 68.868 0.001 0.000 1.141 107 T HN 0.492 nan 8.240 nan 0.000 0.518 108 L N 1.744 122.983 121.223 0.027 0.000 2.645 108 L HA 0.315 4.655 4.340 -0.000 0.000 0.234 108 L C 1.489 178.375 176.870 0.026 0.000 1.165 108 L CA 1.311 56.170 54.840 0.032 0.000 0.944 108 L CB -0.693 41.379 42.059 0.022 0.000 1.149 108 L HN 0.918 nan 8.230 nan 0.000 0.446 109 T N -5.351 109.219 114.554 0.025 0.000 3.399 109 T HA 0.340 4.690 4.350 -0.000 0.000 0.305 109 T C 1.086 175.800 174.700 0.024 0.000 0.983 109 T CA 0.062 62.174 62.100 0.020 0.000 0.967 109 T CB -0.054 68.821 68.868 0.012 0.000 1.186 109 T HN 0.308 nan 8.240 nan 0.000 0.504 110 G N 2.350 111.172 108.800 0.037 0.000 2.258 110 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.274 110 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.274 110 G C 0.752 175.665 174.900 0.022 0.000 1.021 110 G CA 0.955 46.080 45.100 0.042 0.000 0.798 110 G HN 0.712 nan 8.290 nan 0.000 0.507 111 K N 0.325 120.732 120.400 0.011 0.000 2.026 111 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 111 K C 0.936 177.533 176.600 -0.005 0.000 1.048 111 K CA 1.200 57.489 56.287 0.002 0.000 0.929 111 K CB -0.057 32.442 32.500 -0.001 0.000 0.713 111 K HN 0.580 nan 8.250 nan 0.000 0.439 112 E N 0.711 120.902 120.200 -0.016 0.000 6.582 112 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 112 E C -0.875 175.707 176.600 -0.031 0.000 1.234 112 E CA 0.311 56.691 56.400 -0.033 0.000 1.476 112 E CB -1.058 28.625 29.700 -0.028 0.000 0.955 112 E HN 0.456 nan 8.360 nan 0.000 0.300 113 I N 0.433 120.981 120.570 -0.037 0.000 2.577 113 I HA 0.588 4.758 4.170 -0.000 0.000 0.305 113 I C 0.308 176.402 176.117 -0.038 0.000 0.986 113 I CA -0.909 60.372 61.300 -0.031 0.000 1.189 113 I CB 1.591 39.574 38.000 -0.028 0.000 1.355 113 I HN 0.340 nan 8.210 nan 0.000 0.476 114 E N 4.474 124.655 120.200 -0.031 0.000 2.204 114 E HA 0.688 5.038 4.350 -0.000 0.000 0.276 114 E C -1.260 175.321 176.600 -0.033 0.000 0.974 114 E CA -0.728 55.652 56.400 -0.033 0.000 0.815 114 E CB 1.760 31.445 29.700 -0.025 0.000 1.119 114 E HN 0.586 nan 8.360 nan 0.000 0.393 115 I N 2.075 122.622 120.570 -0.038 0.000 2.865 115 I HA 0.274 4.444 4.170 -0.000 0.000 0.302 115 I C -1.006 175.091 176.117 -0.033 0.000 1.140 115 I CA -1.084 60.195 61.300 -0.035 0.000 1.021 115 I CB 2.183 40.158 38.000 -0.041 0.000 1.233 115 I HN 0.349 nan 8.210 nan 0.000 0.427 116 D N 6.205 126.589 120.400 -0.027 0.000 2.373 116 D HA 0.583 5.223 4.640 -0.000 0.000 0.227 116 D C -0.565 175.720 176.300 -0.025 0.000 1.091 116 D CA 0.142 54.127 54.000 -0.024 0.000 0.840 116 D CB 1.833 42.622 40.800 -0.018 0.000 1.060 116 D HN 0.279 nan 8.370 nan 0.000 0.502 117 I N 1.478 122.030 120.570 -0.029 0.000 2.569 117 I HA 0.125 4.295 4.170 -0.000 0.000 0.290 117 I C -0.075 176.028 176.117 -0.024 0.000 1.088 117 I CA -0.868 60.415 61.300 -0.028 0.000 1.047 117 I CB 2.614 40.591 38.000 -0.038 0.000 1.237 117 I HN -0.059 nan 8.210 nan 0.000 0.421 118 E N 6.061 126.251 120.200 -0.017 0.000 2.216 118 E HA 0.276 4.626 4.350 -0.000 0.000 0.279 118 E C -2.225 174.368 176.600 -0.011 0.000 0.997 118 E CA -1.953 54.439 56.400 -0.013 0.000 0.817 118 E CB 1.245 30.939 29.700 -0.009 0.000 1.096 118 E HN 0.215 nan 8.360 nan 0.000 0.393 119 P HA -0.058 nan 4.420 nan 0.000 0.261 119 P C 0.430 177.730 177.300 -0.000 0.000 1.463 119 P CA 1.053 64.150 63.100 -0.005 0.000 0.834 119 P CB -0.089 31.609 31.700 -0.003 0.000 1.715 120 T N -3.275 111.279 114.554 -0.000 0.000 3.207 120 T HA 0.046 4.396 4.350 -0.000 0.000 0.277 120 T C -0.193 174.510 174.700 0.004 0.000 0.865 120 T CA -0.194 61.907 62.100 0.002 0.000 0.857 120 T CB -0.224 68.644 68.868 -0.001 0.000 1.240 120 T HN -0.079 nan 8.240 nan 0.000 0.618 121 D N 3.297 123.699 120.400 0.003 0.000 2.371 121 D HA 0.234 4.874 4.640 -0.000 0.000 0.256 121 D C 0.229 176.537 176.300 0.014 0.000 1.193 121 D CA 0.284 54.286 54.000 0.004 0.000 0.881 121 D CB 0.809 41.607 40.800 -0.004 0.000 1.143 121 D HN 0.316 nan 8.370 nan 0.000 0.473 122 K N 1.245 121.655 120.400 0.017 0.000 2.440 122 K HA -0.008 4.312 4.320 -0.000 0.000 0.270 122 K C 1.057 177.678 176.600 0.035 0.000 0.980 122 K CA -0.442 55.863 56.287 0.031 0.000 0.953 122 K CB 0.763 33.278 32.500 0.025 0.000 0.925 122 K HN 0.174 nan 8.250 nan 0.000 0.497 123 V N 2.107 122.058 119.914 0.063 0.000 2.282 123 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 123 V C 2.334 178.438 176.094 0.018 0.000 1.057 123 V CA 2.200 64.528 62.300 0.047 0.000 1.032 123 V CB -0.640 31.232 31.823 0.081 0.000 0.645 123 V HN 0.914 nan 8.190 nan 0.000 0.447 124 E N 0.034 120.249 120.200 0.025 0.000 2.169 124 E HA -0.338 4.012 4.350 -0.000 0.000 0.202 124 E C 2.421 179.023 176.600 0.004 0.000 1.016 124 E CA 2.034 58.442 56.400 0.014 0.000 0.817 124 E CB -0.138 29.572 29.700 0.017 0.000 0.736 124 E HN 0.516 nan 8.360 nan 0.000 0.462 125 R N -0.011 120.491 120.500 0.004 0.000 2.093 125 R HA -0.019 4.321 4.340 -0.000 0.000 0.224 125 R C 2.491 178.785 176.300 -0.010 0.000 1.101 125 R CA 0.975 57.074 56.100 -0.002 0.000 0.979 125 R CB -0.114 30.185 30.300 -0.001 0.000 0.877 125 R HN 0.266 nan 8.270 nan 0.000 0.441 126 I N 1.005 121.567 120.570 -0.013 0.000 2.315 126 I HA -0.328 3.842 4.170 -0.000 0.000 0.251 126 I C 2.002 178.103 176.117 -0.027 0.000 1.125 126 I CA 1.512 62.795 61.300 -0.027 0.000 1.392 126 I CB -0.224 37.752 38.000 -0.039 0.000 1.065 126 I HN 0.165 nan 8.210 nan 0.000 0.424 127 K N 0.764 121.152 120.400 -0.020 0.000 2.031 127 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 127 K C 1.992 178.584 176.600 -0.014 0.000 1.049 127 K CA 1.179 57.456 56.287 -0.018 0.000 0.939 127 K CB -0.140 32.352 32.500 -0.013 0.000 0.717 127 K HN 0.335 nan 8.250 nan 0.000 0.438 128 E N 0.500 120.694 120.200 -0.011 0.000 2.160 128 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 128 E C 2.031 178.624 176.600 -0.012 0.000 0.991 128 E CA 0.802 57.197 56.400 -0.009 0.000 0.810 128 E CB 0.086 29.782 29.700 -0.007 0.000 0.742 128 E HN 0.155 nan 8.360 nan 0.000 0.466 129 R N 0.368 120.858 120.500 -0.015 0.000 2.092 129 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 129 R C 2.380 178.669 176.300 -0.019 0.000 1.119 129 R CA 0.694 56.783 56.100 -0.018 0.000 0.970 129 R CB -0.943 29.344 30.300 -0.023 0.000 0.864 129 R HN 0.137 nan 8.270 nan 0.000 0.440 130 V N 1.317 121.218 119.914 -0.021 0.000 2.307 130 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 130 V C 2.474 178.559 176.094 -0.015 0.000 1.045 130 V CA 1.893 64.180 62.300 -0.021 0.000 1.024 130 V CB -0.514 31.295 31.823 -0.023 0.000 0.651 130 V HN 0.384 nan 8.190 nan 0.000 0.449 131 E N 0.117 120.310 120.200 -0.012 0.000 2.160 131 E HA -0.309 4.041 4.350 -0.000 0.000 0.195 131 E C 2.196 178.791 176.600 -0.009 0.000 0.991 131 E CA 1.685 58.079 56.400 -0.009 0.000 0.810 131 E CB -0.056 29.640 29.700 -0.007 0.000 0.742 131 E HN 0.738 nan 8.360 nan 0.000 0.466 132 E N 0.364 120.558 120.200 -0.010 0.000 2.051 132 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 132 E C 1.910 178.505 176.600 -0.009 0.000 0.991 132 E CA 1.194 57.589 56.400 -0.009 0.000 0.799 132 E CB 0.155 29.849 29.700 -0.009 0.000 0.748 132 E HN 0.120 nan 8.360 nan 0.000 0.449 133 K N -0.526 119.867 120.400 -0.011 0.000 2.243 133 K HA -0.026 4.294 4.320 -0.000 0.000 0.201 133 K C 1.566 178.161 176.600 -0.009 0.000 1.051 133 K CA 0.698 56.979 56.287 -0.011 0.000 0.970 133 K CB 0.342 32.834 32.500 -0.014 0.000 0.755 133 K HN 0.047 nan 8.250 nan 0.000 0.465 134 E N -0.980 119.214 120.200 -0.009 0.000 2.485 134 E HA 0.069 4.419 4.350 -0.000 0.000 0.213 134 E C 0.708 177.304 176.600 -0.006 0.000 0.923 134 E CA 0.415 56.810 56.400 -0.008 0.000 1.054 134 E CB 1.321 31.016 29.700 -0.009 0.000 1.077 134 E HN 0.361 nan 8.360 nan 0.000 0.509 135 G N 2.243 111.040 108.800 -0.006 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 0.216 175.114 174.900 -0.004 0.000 1.022 135 G CA 0.206 45.304 45.100 -0.004 0.000 0.741 135 G HN 0.230 nan 8.290 nan 0.000 0.508 136 I N 1.514 122.082 120.570 -0.004 0.000 2.287 136 I HA 0.217 4.387 4.170 -0.000 0.000 0.290 136 I C -1.902 174.213 176.117 -0.004 0.000 1.069 136 I CA -2.278 59.019 61.300 -0.004 0.000 1.237 136 I CB 1.207 39.205 38.000 -0.005 0.000 1.418 136 I HN -0.139 nan 8.210 nan 0.000 0.481 137 P HA -0.050 nan 4.420 nan 0.000 0.259 137 P C -1.996 175.303 177.300 -0.002 0.000 1.163 137 P CA -0.579 62.520 63.100 -0.002 0.000 0.760 137 P CB 0.082 31.781 31.700 -0.001 0.000 0.762 138 P HA -0.216 nan 4.420 nan 0.000 0.217 138 P C 1.368 178.667 177.300 -0.001 0.000 1.148 138 P CA 1.538 64.636 63.100 -0.003 0.000 0.828 138 P CB -0.204 31.494 31.700 -0.002 0.000 0.783 139 Q N -0.039 119.761 119.800 0.001 0.000 2.096 139 Q HA -0.235 4.105 4.340 -0.000 0.000 0.208 139 Q C 1.535 177.537 176.000 0.002 0.000 0.993 139 Q CA 1.475 57.279 55.803 0.002 0.000 0.862 139 Q CB -0.689 28.050 28.738 0.002 0.000 0.915 139 Q HN 0.545 nan 8.270 nan 0.000 0.416 140 Q N 0.435 120.236 119.800 0.001 0.000 2.286 140 Q HA 0.202 4.542 4.340 -0.000 0.000 0.281 140 Q C -0.645 175.356 176.000 0.001 0.000 0.897 140 Q CA -0.194 55.610 55.803 0.002 0.000 1.023 140 Q CB 0.435 29.174 28.738 0.002 0.000 1.151 140 Q HN 0.215 nan 8.270 nan 0.000 0.445 141 Q N 1.177 120.977 119.800 -0.000 0.000 2.309 141 Q HA 0.525 4.865 4.340 -0.000 0.000 0.264 141 Q C -0.791 175.207 176.000 -0.003 0.000 1.008 141 Q CA -0.990 54.812 55.803 -0.002 0.000 0.853 141 Q CB 1.613 30.347 28.738 -0.007 0.000 1.314 141 Q HN 0.169 nan 8.270 nan 0.000 0.448 142 R N 2.577 123.076 120.500 -0.001 0.000 2.467 142 R HA 0.408 4.748 4.340 -0.000 0.000 0.299 142 R C -0.955 175.342 176.300 -0.004 0.000 1.120 142 R CA -0.389 55.709 56.100 -0.003 0.000 0.940 142 R CB 0.536 30.837 30.300 0.002 0.000 1.161 142 R HN 0.605 nan 8.270 nan 0.000 0.506 143 L N 3.227 124.436 121.223 -0.023 0.000 2.395 143 L HA 0.508 4.848 4.340 -0.000 0.000 0.269 143 L C 0.332 177.187 176.870 -0.026 0.000 1.133 143 L CA -0.221 54.603 54.840 -0.028 0.000 0.812 143 L CB 0.755 42.773 42.059 -0.069 0.000 1.125 143 L HN 0.417 nan 8.230 nan 0.000 0.452 144 I N 2.561 123.147 120.570 0.028 0.000 2.529 144 I HA 0.172 4.342 4.170 -0.000 0.000 0.284 144 I C -1.487 174.718 176.117 0.147 0.000 1.088 144 I CA -0.539 60.790 61.300 0.049 0.000 1.062 144 I CB 1.901 39.931 38.000 0.050 0.000 1.218 144 I HN 0.387 nan 8.210 nan 0.000 0.442 145 Y N 6.658 126.920 120.300 -0.063 0.000 2.334 145 Y HA 0.286 4.836 4.550 0.000 0.000 0.336 145 Y C 0.658 176.568 175.900 0.016 0.000 0.960 145 Y CA -1.151 56.939 58.100 -0.018 0.000 1.164 145 Y CB 1.255 39.675 38.460 -0.067 0.000 1.155 145 Y HN 0.691 nan 8.280 nan 0.000 0.478 146 S N 3.614 119.132 115.700 -0.303 0.000 3.254 146 S HA -0.145 4.325 4.470 -0.000 0.000 0.327 146 S C 1.084 175.604 174.600 -0.135 0.000 0.892 146 S CA 1.144 59.175 58.200 -0.282 0.000 1.357 146 S CB -1.962 60.951 63.200 -0.478 0.000 1.022 146 S HN 2.349 nan 8.310 nan 0.000 0.524 147 G N 2.714 111.473 108.800 -0.069 0.000 4.754 147 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.222 147 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.222 147 G C 0.252 175.152 174.900 -0.000 0.000 1.377 147 G CA 0.506 45.587 45.100 -0.032 0.000 0.942 147 G HN 0.981 nan 8.290 nan 0.000 0.671 148 K N 2.804 123.219 120.400 0.025 0.000 2.561 148 K HA 0.115 4.435 4.320 -0.000 0.000 0.280 148 K C 0.876 177.485 176.600 0.015 0.000 0.975 148 K CA 0.978 57.312 56.287 0.080 0.000 1.024 148 K CB 0.374 33.000 32.500 0.211 0.000 0.883 148 K HN 0.914 nan 8.250 nan 0.000 0.496 149 Q N 1.998 121.807 119.800 0.014 0.000 2.347 149 Q HA 0.356 4.696 4.340 -0.000 0.000 0.262 149 Q C -0.562 175.363 176.000 -0.125 0.000 0.980 149 Q CA -0.817 54.959 55.803 -0.045 0.000 0.867 149 Q CB 1.026 29.762 28.738 -0.004 0.000 1.242 149 Q HN 0.273 nan 8.270 nan 0.000 0.453 150 M N 3.470 122.867 119.600 -0.337 0.000 2.286 150 M HA -0.051 4.429 4.480 -0.000 0.000 0.365 150 M C -0.109 176.142 176.300 -0.081 0.000 1.443 150 M CA 0.817 55.809 55.300 -0.514 0.000 0.951 150 M CB 0.099 32.441 32.600 -0.429 0.000 1.961 150 M HN 0.645 nan 8.290 nan 0.000 0.468 151 N N 3.301 122.103 118.700 0.169 0.000 2.426 151 N HA 0.050 4.790 4.740 -0.000 0.000 0.257 151 N C -0.402 175.194 175.510 0.144 0.000 1.002 151 N CA -0.386 52.768 53.050 0.173 0.000 0.942 151 N CB 0.815 39.436 38.487 0.224 0.000 1.112 151 N HN 0.623 nan 8.380 nan 0.000 0.499 152 D N 1.924 122.367 120.400 0.073 0.000 2.387 152 D HA -0.123 4.516 4.640 -0.000 0.000 0.257 152 D C 0.473 176.808 176.300 0.057 0.000 1.198 152 D CA 0.401 54.433 54.000 0.054 0.000 0.945 152 D CB 0.379 41.196 40.800 0.027 0.000 0.907 152 D HN 0.541 nan 8.370 nan 0.000 0.518 153 E N -0.020 120.226 120.200 0.075 0.000 2.485 153 E HA 0.115 4.465 4.350 -0.000 0.000 0.213 153 E C 0.412 177.044 176.600 0.054 0.000 0.923 153 E CA 0.100 56.532 56.400 0.053 0.000 1.054 153 E CB 0.568 30.293 29.700 0.042 0.000 1.077 153 E HN 0.080 nan 8.360 nan 0.000 0.509 154 K N -0.556 119.899 120.400 0.091 0.000 2.627 154 K HA 0.353 4.673 4.320 -0.000 0.000 0.269 154 K C -0.121 176.530 176.600 0.085 0.000 1.029 154 K CA -0.336 55.988 56.287 0.062 0.000 1.026 154 K CB 0.899 33.406 32.500 0.012 0.000 1.350 154 K HN -0.091 nan 8.250 nan 0.000 0.506 155 T N -1.152 113.437 114.554 0.058 0.000 2.908 155 T HA 0.382 4.732 4.350 -0.000 0.000 0.290 155 T C 0.840 175.608 174.700 0.112 0.000 1.034 155 T CA -0.184 61.956 62.100 0.065 0.000 1.010 155 T CB 1.554 70.435 68.868 0.022 0.000 1.068 155 T HN 0.539 nan 8.240 nan 0.000 0.481 156 A N 2.759 125.628 122.820 0.083 0.000 1.958 156 A HA -0.021 4.299 4.320 -0.000 0.000 0.221 156 A C 2.482 180.107 177.584 0.068 0.000 1.178 156 A CA 2.633 54.709 52.037 0.066 0.000 0.642 156 A CB -1.258 17.739 19.000 -0.004 0.000 0.816 156 A HN 1.108 nan 8.150 nan 0.000 0.453 157 A N -0.581 122.261 122.820 0.038 0.000 1.898 157 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 157 A C 1.803 179.397 177.584 0.017 0.000 1.181 157 A CA 1.603 53.655 52.037 0.024 0.000 0.620 157 A CB -0.579 18.426 19.000 0.007 0.000 0.819 157 A HN 0.479 nan 8.150 nan 0.000 0.442 158 D N -1.313 119.075 120.400 -0.021 0.000 2.203 158 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 158 D C 0.756 176.921 176.300 -0.225 0.000 0.997 158 D CA 1.433 55.345 54.000 -0.146 0.000 0.863 158 D CB -0.163 40.496 40.800 -0.235 0.000 0.928 158 D HN 0.689 nan 8.370 nan 0.000 0.458 159 Y N -0.215 120.113 120.300 0.046 0.000 2.485 159 Y HA 0.156 4.706 4.550 -0.000 0.000 0.260 159 Y C 0.568 176.565 175.900 0.162 0.000 1.173 159 Y CA -0.152 58.011 58.100 0.106 0.000 1.252 159 Y CB 0.393 38.930 38.460 0.129 0.000 1.123 159 Y HN -0.221 nan 8.280 nan 0.000 0.524 160 K N 0.060 120.576 120.400 0.194 0.000 3.230 160 K HA -0.211 4.109 4.320 -0.000 0.000 0.285 160 K C -0.520 176.190 176.600 0.183 0.000 1.196 160 K CA 0.437 56.829 56.287 0.176 0.000 0.838 160 K CB -2.109 30.510 32.500 0.198 0.000 1.262 160 K HN 0.352 nan 8.250 nan 0.000 0.492 161 I N 2.023 122.616 120.570 0.039 0.000 2.517 161 I HA 0.124 4.294 4.170 -0.000 0.000 0.285 161 I C 0.494 176.563 176.117 -0.079 0.000 1.106 161 I CA 0.186 61.366 61.300 -0.201 0.000 1.402 161 I CB 0.247 38.068 38.000 -0.298 0.000 1.399 161 I HN 0.079 nan 8.210 nan 0.000 0.535 162 L N 5.245 126.437 121.223 -0.052 0.000 2.434 162 L HA 0.595 4.934 4.340 -0.000 0.000 0.260 162 L C 0.836 177.701 176.870 -0.010 0.000 0.983 162 L CA -0.749 54.085 54.840 -0.010 0.000 0.820 162 L CB 1.728 43.806 42.059 0.032 0.000 1.361 162 L HN 0.816 nan 8.230 nan 0.000 0.410 163 G N 1.531 110.325 108.800 -0.011 0.000 2.661 163 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.327 163 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.327 163 G C 0.699 175.590 174.900 -0.015 0.000 1.320 163 G CA 0.352 45.447 45.100 -0.007 0.000 0.997 163 G HN 1.142 nan 8.290 nan 0.000 0.543 164 G N 0.458 109.258 108.800 -0.000 0.000 3.471 164 G HA2 0.496 4.456 3.960 -0.000 0.000 0.254 164 G HA3 0.496 4.456 3.960 -0.000 0.000 0.254 164 G C 0.719 175.626 174.900 0.013 0.000 1.199 164 G CA 1.238 46.337 45.100 -0.002 0.000 1.683 164 G HN 1.645 nan 8.290 nan 0.000 0.625 165 S N -0.586 115.116 115.700 0.004 0.000 2.565 165 S HA 0.484 4.954 4.470 -0.000 0.000 0.276 165 S C -0.020 174.589 174.600 0.014 0.000 1.326 165 S CA -0.674 57.561 58.200 0.059 0.000 1.045 165 S CB 2.131 65.334 63.200 0.004 0.000 0.918 165 S HN 0.071 nan 8.310 nan 0.000 0.505 166 V N 4.157 124.134 119.914 0.106 0.000 2.407 166 V HA 0.379 4.499 4.120 -0.000 0.000 0.278 166 V C 0.089 176.188 176.094 0.009 0.000 1.037 166 V CA -0.692 61.602 62.300 -0.011 0.000 0.900 166 V CB 0.530 32.327 31.823 -0.043 0.000 0.983 166 V HN 0.819 nan 8.190 nan 0.000 0.459 167 L N 4.618 125.756 121.223 -0.141 0.000 2.334 167 L HA 0.630 4.970 4.340 -0.000 0.000 0.275 167 L C -0.672 176.038 176.870 -0.267 0.000 1.036 167 L CA -0.682 54.111 54.840 -0.078 0.000 0.807 167 L CB 1.437 43.432 42.059 -0.106 0.000 1.231 167 L HN 0.653 nan 8.230 nan 0.000 0.438 168 H N 1.724 120.815 119.070 0.035 0.000 2.529 168 H HA 0.463 5.019 4.556 -0.000 0.000 0.348 168 H C -0.672 174.656 175.328 -0.001 0.000 1.079 168 H CA -0.508 55.549 56.048 0.014 0.000 1.198 168 H CB 1.800 31.572 29.762 0.016 0.000 1.521 168 H HN 0.365 nan 8.280 nan 0.000 0.514 169 L N 3.300 124.579 121.223 0.093 0.000 2.371 169 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 169 L C -0.264 176.645 176.870 0.066 0.000 1.124 169 L CA -0.238 54.633 54.840 0.050 0.000 0.816 169 L CB 0.805 42.879 42.059 0.024 0.000 1.129 169 L HN 0.348 nan 8.230 nan 0.000 0.448 170 V N 3.632 123.570 119.914 0.040 0.000 3.182 170 V HA 0.656 4.776 4.120 -0.000 0.000 0.308 170 V C -1.319 174.784 176.094 0.015 0.000 1.240 170 V CA -0.586 61.731 62.300 0.028 0.000 1.063 170 V CB 2.918 34.755 31.823 0.024 0.000 1.076 170 V HN 0.520 nan 8.190 nan 0.000 0.446 171 L N 1.244 122.473 121.223 0.009 0.000 2.582 171 L HA 0.910 5.250 4.340 -0.000 0.000 0.257 171 L C -0.776 176.096 176.870 0.002 0.000 0.974 171 L CA 0.078 54.921 54.840 0.006 0.000 0.851 171 L CB 1.957 44.020 42.059 0.006 0.000 1.424 171 L HN 0.882 nan 8.230 nan 0.000 0.412 172 A N 3.415 126.236 122.820 0.002 0.000 2.350 172 A HA 0.911 5.231 4.320 -0.000 0.000 0.324 172 A C -1.558 176.027 177.584 0.001 0.000 1.118 172 A CA -0.485 51.553 52.037 0.001 0.000 0.783 172 A CB 1.066 20.067 19.000 0.001 0.000 1.236 172 A HN 0.612 nan 8.150 nan 0.000 0.457 173 L N 1.691 122.914 121.223 0.001 0.000 2.342 173 L HA 0.541 4.881 4.340 -0.000 0.000 0.271 173 L C 1.190 178.060 176.870 0.001 0.000 1.008 173 L CA -0.750 54.090 54.840 0.001 0.000 0.818 173 L CB 1.984 44.043 42.059 0.000 0.000 1.296 173 L HN 0.921 nan 8.230 nan 0.000 0.427 174 R N 1.338 121.838 120.500 0.001 0.000 2.066 174 R HA 0.104 4.444 4.340 -0.000 0.000 0.224 174 R C 1.103 177.403 176.300 0.001 0.000 1.122 174 R CA 0.622 56.722 56.100 0.001 0.000 0.974 174 R CB -0.211 30.090 30.300 0.001 0.000 0.871 174 R HN 0.814 nan 8.270 nan 0.000 0.435 175 G N -0.178 108.622 108.800 0.000 0.000 2.750 175 G HA2 0.372 4.332 3.960 -0.000 0.000 0.250 175 G HA3 0.372 4.332 3.960 -0.000 0.000 0.250 175 G C -0.090 174.810 174.900 -0.000 0.000 1.230 175 G CA 0.233 45.333 45.100 0.000 0.000 0.883 175 G HN 0.414 nan 8.290 nan 0.000 0.573 176 G N 0.000 108.800 108.800 -0.000 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 45.100 45.100 -0.000 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925