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_L 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 -0.026 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 6.394 127.602 121.223 -0.026 0.000 2.337 102 L HA 0.646 4.986 4.340 -0.000 0.000 0.269 102 L C -1.162 175.685 176.870 -0.038 0.000 1.018 102 L CA -0.373 54.449 54.840 -0.029 0.000 0.876 102 L CB 0.903 42.950 42.059 -0.021 0.000 1.236 102 L HN 0.601 nan 8.230 nan 0.000 0.436 103 I N 1.063 121.601 120.570 -0.053 0.000 2.707 103 I HA 0.630 4.800 4.170 -0.000 0.000 0.309 103 I C -0.563 175.513 176.117 -0.067 0.000 1.001 103 I CA -0.717 60.541 61.300 -0.071 0.000 1.129 103 I CB 1.330 39.264 38.000 -0.109 0.000 1.308 103 I HN 0.363 nan 8.210 nan 0.000 0.466 104 K N 2.849 123.203 120.400 -0.076 0.000 2.323 104 K HA 0.647 4.967 4.320 -0.000 0.000 0.259 104 K C -1.355 175.177 176.600 -0.113 0.000 0.947 104 K CA -0.944 55.296 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 0.518 nan 8.250 nan 0.000 0.429 105 V N 4.347 124.198 119.914 -0.106 0.000 2.266 105 V HA 0.166 4.286 4.120 -0.000 0.000 0.271 105 V C -0.515 175.506 176.094 -0.120 0.000 1.032 105 V CA -0.723 61.501 62.300 -0.127 0.000 0.806 105 V CB 0.429 32.197 31.823 -0.091 0.000 1.052 105 V HN 0.651 nan 8.190 nan 0.000 0.449 106 K N 4.142 124.428 120.400 -0.190 0.000 2.437 106 K HA 0.061 4.381 4.320 -0.000 0.000 0.277 106 K C 0.777 177.353 176.600 -0.040 0.000 1.073 106 K CA 0.534 56.749 56.287 -0.121 0.000 1.105 106 K CB 0.402 32.798 32.500 -0.174 0.000 0.881 106 K HN 0.861 nan 8.250 nan 0.000 0.475 107 T N 2.419 116.965 114.554 -0.012 0.000 2.652 107 T HA -0.036 4.314 4.350 -0.000 0.000 0.345 107 T C 0.933 175.653 174.700 0.033 0.000 1.051 107 T CA -0.377 61.727 62.100 0.006 0.000 1.021 107 T CB 0.309 69.178 68.868 0.002 0.000 1.141 107 T HN 0.492 nan 8.240 nan 0.000 0.518 108 L N 1.744 122.984 121.223 0.027 0.000 2.645 108 L HA 0.313 4.653 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 1.330 56.189 54.840 0.032 0.000 0.944 108 L CB -0.710 41.362 42.059 0.021 0.000 1.149 108 L HN 0.920 nan 8.230 nan 0.000 0.446 109 T N -5.402 109.167 114.554 0.025 0.000 3.475 109 T HA 0.336 4.686 4.350 -0.000 0.000 0.310 109 T C 1.083 175.798 174.700 0.024 0.000 0.963 109 T CA 0.066 62.178 62.100 0.020 0.000 0.985 109 T CB -0.064 68.811 68.868 0.012 0.000 1.198 109 T HN 0.306 nan 8.240 nan 0.000 0.508 110 G N 2.355 111.178 108.800 0.037 0.000 2.258 110 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.274 110 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.274 110 G C 0.753 175.666 174.900 0.022 0.000 1.021 110 G CA 0.966 46.091 45.100 0.042 0.000 0.798 110 G HN 0.716 nan 8.290 nan 0.000 0.507 111 K N 0.323 120.730 120.400 0.012 0.000 2.026 111 K HA -0.027 4.293 4.320 -0.000 0.000 0.208 111 K C 0.940 177.537 176.600 -0.005 0.000 1.048 111 K CA 1.218 57.506 56.287 0.003 0.000 0.929 111 K CB -0.059 32.440 32.500 -0.001 0.000 0.713 111 K HN 0.580 nan 8.250 nan 0.000 0.439 112 E N 0.701 120.892 120.200 -0.015 0.000 5.777 112 E HA -0.151 4.199 4.350 -0.000 0.000 0.177 112 E C -0.869 175.713 176.600 -0.030 0.000 1.390 112 E CA 0.308 56.688 56.400 -0.033 0.000 1.310 112 E CB -1.072 28.611 29.700 -0.027 0.000 0.995 112 E HN 0.456 nan 8.360 nan 0.000 0.328 113 I N 0.393 120.941 120.570 -0.036 0.000 2.566 113 I HA 0.586 4.756 4.170 -0.000 0.000 0.303 113 I C 0.317 176.411 176.117 -0.038 0.000 0.983 113 I CA -0.900 60.381 61.300 -0.031 0.000 1.235 113 I CB 1.577 39.560 38.000 -0.027 0.000 1.386 113 I HN 0.337 nan 8.210 nan 0.000 0.494 114 E N 4.454 124.635 120.200 -0.031 0.000 2.204 114 E HA 0.688 5.038 4.350 -0.000 0.000 0.276 114 E C -1.258 175.322 176.600 -0.033 0.000 0.974 114 E CA -0.727 55.653 56.400 -0.033 0.000 0.815 114 E CB 1.762 31.447 29.700 -0.025 0.000 1.119 114 E HN 0.585 nan 8.360 nan 0.000 0.393 115 I N 2.065 122.612 120.570 -0.038 0.000 2.865 115 I HA 0.276 4.446 4.170 -0.000 0.000 0.302 115 I C -1.011 175.086 176.117 -0.033 0.000 1.140 115 I CA -1.083 60.196 61.300 -0.035 0.000 1.021 115 I CB 2.187 40.162 38.000 -0.041 0.000 1.233 115 I HN 0.348 nan 8.210 nan 0.000 0.427 116 D N 6.187 126.571 120.400 -0.027 0.000 2.373 116 D HA 0.583 5.223 4.640 -0.000 0.000 0.227 116 D C -0.571 175.714 176.300 -0.025 0.000 1.091 116 D CA 0.139 54.125 54.000 -0.024 0.000 0.840 116 D CB 1.825 42.614 40.800 -0.018 0.000 1.060 116 D HN 0.279 nan 8.370 nan 0.000 0.502 117 I N 1.488 122.041 120.570 -0.029 0.000 2.569 117 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 117 I C -0.069 176.033 176.117 -0.024 0.000 1.088 117 I CA -0.864 60.420 61.300 -0.028 0.000 1.047 117 I CB 2.607 40.584 38.000 -0.038 0.000 1.237 117 I HN -0.060 nan 8.210 nan 0.000 0.421 118 E N 6.116 126.306 120.200 -0.017 0.000 2.216 118 E HA 0.274 4.624 4.350 -0.000 0.000 0.279 118 E C -2.219 174.374 176.600 -0.011 0.000 0.997 118 E CA -1.942 54.450 56.400 -0.013 0.000 0.817 118 E CB 1.223 30.918 29.700 -0.009 0.000 1.096 118 E HN 0.217 nan 8.360 nan 0.000 0.393 119 P HA -0.059 nan 4.420 nan 0.000 0.261 119 P C 0.436 177.736 177.300 -0.001 0.000 1.463 119 P CA 1.053 64.150 63.100 -0.005 0.000 0.834 119 P CB -0.092 31.606 31.700 -0.004 0.000 1.715 120 T N -3.296 111.258 114.554 -0.000 0.000 3.207 120 T HA 0.047 4.397 4.350 -0.000 0.000 0.277 120 T C -0.193 174.509 174.700 0.004 0.000 0.865 120 T CA -0.194 61.907 62.100 0.002 0.000 0.857 120 T CB -0.217 68.651 68.868 -0.001 0.000 1.240 120 T HN -0.079 nan 8.240 nan 0.000 0.618 121 D N 3.296 123.698 120.400 0.003 0.000 2.371 121 D HA 0.234 4.874 4.640 -0.000 0.000 0.256 121 D C 0.223 176.532 176.300 0.014 0.000 1.193 121 D CA 0.274 54.277 54.000 0.004 0.000 0.881 121 D CB 0.808 41.606 40.800 -0.004 0.000 1.143 121 D HN 0.315 nan 8.370 nan 0.000 0.473 122 K N 1.241 121.652 120.400 0.017 0.000 2.440 122 K HA -0.009 4.311 4.320 -0.000 0.000 0.270 122 K C 1.053 177.674 176.600 0.035 0.000 0.980 122 K CA -0.435 55.870 56.287 0.031 0.000 0.953 122 K CB 0.761 33.276 32.500 0.025 0.000 0.925 122 K HN 0.176 nan 8.250 nan 0.000 0.497 123 V N 2.116 122.068 119.914 0.063 0.000 2.324 123 V HA -0.300 3.820 4.120 -0.000 0.000 0.250 123 V C 2.337 178.441 176.094 0.018 0.000 1.060 123 V CA 2.190 64.519 62.300 0.048 0.000 1.042 123 V CB -0.641 31.232 31.823 0.082 0.000 0.650 123 V HN 0.910 nan 8.190 nan 0.000 0.450 124 E N 0.053 120.268 120.200 0.025 0.000 2.169 124 E HA -0.334 4.016 4.350 -0.000 0.000 0.202 124 E C 2.425 179.027 176.600 0.004 0.000 1.016 124 E CA 1.992 58.400 56.400 0.014 0.000 0.817 124 E CB -0.133 29.577 29.700 0.017 0.000 0.736 124 E HN 0.518 nan 8.360 nan 0.000 0.462 125 R N 0.016 120.519 120.500 0.004 0.000 2.093 125 R HA -0.026 4.314 4.340 -0.000 0.000 0.224 125 R C 2.499 178.794 176.300 -0.010 0.000 1.101 125 R CA 1.014 57.112 56.100 -0.002 0.000 0.979 125 R CB -0.126 30.173 30.300 -0.001 0.000 0.877 125 R HN 0.265 nan 8.270 nan 0.000 0.441 126 I N 1.023 121.585 120.570 -0.013 0.000 2.315 126 I HA -0.332 3.838 4.170 -0.000 0.000 0.251 126 I C 2.005 178.105 176.117 -0.027 0.000 1.125 126 I CA 1.533 62.817 61.300 -0.027 0.000 1.392 126 I CB -0.240 37.736 38.000 -0.038 0.000 1.065 126 I HN 0.169 nan 8.210 nan 0.000 0.424 127 K N 0.744 121.132 120.400 -0.020 0.000 2.062 127 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 127 K C 1.996 178.588 176.600 -0.014 0.000 1.051 127 K CA 1.166 57.442 56.287 -0.018 0.000 0.941 127 K CB -0.135 32.358 32.500 -0.012 0.000 0.719 127 K HN 0.342 nan 8.250 nan 0.000 0.440 128 E N 0.504 120.698 120.200 -0.011 0.000 2.160 128 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 128 E C 2.039 178.632 176.600 -0.012 0.000 0.991 128 E CA 0.792 57.186 56.400 -0.009 0.000 0.810 128 E CB 0.090 29.786 29.700 -0.006 0.000 0.742 128 E HN 0.155 nan 8.360 nan 0.000 0.466 129 R N 0.391 120.882 120.500 -0.015 0.000 2.081 129 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 129 R C 2.385 178.674 176.300 -0.019 0.000 1.131 129 R CA 0.727 56.817 56.100 -0.018 0.000 0.960 129 R CB -0.979 29.307 30.300 -0.023 0.000 0.856 129 R HN 0.140 nan 8.270 nan 0.000 0.436 130 V N 1.311 121.213 119.914 -0.021 0.000 2.307 130 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 130 V C 2.477 178.562 176.094 -0.015 0.000 1.045 130 V CA 1.895 64.183 62.300 -0.021 0.000 1.024 130 V CB -0.514 31.296 31.823 -0.023 0.000 0.651 130 V HN 0.389 nan 8.190 nan 0.000 0.449 131 E N 0.126 120.318 120.200 -0.012 0.000 2.160 131 E HA -0.307 4.043 4.350 -0.000 0.000 0.195 131 E C 2.199 178.794 176.600 -0.008 0.000 0.991 131 E CA 1.666 58.060 56.400 -0.009 0.000 0.810 131 E CB -0.057 29.639 29.700 -0.007 0.000 0.742 131 E HN 0.737 nan 8.360 nan 0.000 0.466 132 E N 0.371 120.565 120.200 -0.009 0.000 2.051 132 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 132 E C 1.912 178.507 176.600 -0.009 0.000 0.991 132 E CA 1.212 57.607 56.400 -0.009 0.000 0.799 132 E CB 0.154 29.848 29.700 -0.009 0.000 0.748 132 E HN 0.122 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 -0.028 4.292 4.320 -0.000 0.000 0.201 133 K C 1.595 178.189 176.600 -0.009 0.000 1.051 133 K CA 0.704 56.984 56.287 -0.011 0.000 0.970 133 K CB 0.335 32.827 32.500 -0.014 0.000 0.755 133 K HN 0.048 nan 8.250 nan 0.000 0.465 134 E N -0.979 119.215 120.200 -0.009 0.000 2.465 134 E HA 0.068 4.418 4.350 -0.000 0.000 0.209 134 E C 0.731 177.328 176.600 -0.006 0.000 0.951 134 E CA 0.433 56.829 56.400 -0.008 0.000 0.997 134 E CB 1.300 30.995 29.700 -0.008 0.000 1.025 134 E HN 0.362 nan 8.360 nan 0.000 0.500 135 G N 2.232 111.029 108.800 -0.006 0.000 2.160 135 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 135 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 135 G C 0.228 175.126 174.900 -0.003 0.000 1.022 135 G CA 0.195 45.292 45.100 -0.004 0.000 0.741 135 G HN 0.233 nan 8.290 nan 0.000 0.508 136 I N 1.567 122.134 120.570 -0.004 0.000 2.287 136 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 136 I C -1.881 174.233 176.117 -0.003 0.000 1.069 136 I CA -2.217 59.081 61.300 -0.004 0.000 1.237 136 I CB 1.096 39.093 38.000 -0.004 0.000 1.418 136 I HN -0.133 nan 8.210 nan 0.000 0.481 137 P HA -0.062 nan 4.420 nan 0.000 0.259 137 P C -1.987 175.312 177.300 -0.002 0.000 1.163 137 P CA -0.551 62.547 63.100 -0.002 0.000 0.760 137 P CB 0.076 31.776 31.700 -0.001 0.000 0.762 138 P HA -0.212 nan 4.420 nan 0.000 0.218 138 P C 1.374 178.674 177.300 -0.001 0.000 1.148 138 P CA 1.532 64.630 63.100 -0.003 0.000 0.822 138 P CB -0.201 31.498 31.700 -0.002 0.000 0.784 139 Q N -0.023 119.778 119.800 0.001 0.000 2.096 139 Q HA -0.235 4.105 4.340 -0.000 0.000 0.208 139 Q C 1.525 177.526 176.000 0.002 0.000 0.993 139 Q CA 1.477 57.281 55.803 0.002 0.000 0.862 139 Q CB -0.692 28.047 28.738 0.002 0.000 0.915 139 Q HN 0.543 nan 8.270 nan 0.000 0.416 140 Q N 0.445 120.246 119.800 0.001 0.000 2.286 140 Q HA 0.204 4.544 4.340 -0.000 0.000 0.281 140 Q C -0.647 175.353 176.000 0.001 0.000 0.897 140 Q CA -0.193 55.611 55.803 0.002 0.000 1.023 140 Q CB 0.433 29.172 28.738 0.002 0.000 1.151 140 Q HN 0.213 nan 8.270 nan 0.000 0.445 141 Q N 1.198 120.998 119.800 -0.000 0.000 2.312 141 Q HA 0.521 4.861 4.340 -0.000 0.000 0.263 141 Q C -0.786 175.213 176.000 -0.003 0.000 0.995 141 Q CA -0.979 54.822 55.803 -0.002 0.000 0.853 141 Q CB 1.607 30.342 28.738 -0.006 0.000 1.300 141 Q HN 0.175 nan 8.270 nan 0.000 0.448 142 R N 2.625 123.124 120.500 -0.001 0.000 2.472 142 R HA 0.409 4.749 4.340 -0.000 0.000 0.294 142 R C -0.937 175.361 176.300 -0.004 0.000 1.243 142 R CA -0.390 55.708 56.100 -0.003 0.000 1.023 142 R CB 0.530 30.831 30.300 0.002 0.000 1.157 142 R HN 0.602 nan 8.270 nan 0.000 0.530 143 L N 3.167 124.376 121.223 -0.023 0.000 2.395 143 L HA 0.516 4.856 4.340 -0.000 0.000 0.269 143 L C 0.337 177.192 176.870 -0.026 0.000 1.133 143 L CA -0.242 54.581 54.840 -0.028 0.000 0.812 143 L CB 0.756 42.774 42.059 -0.068 0.000 1.125 143 L HN 0.415 nan 8.230 nan 0.000 0.452 144 I N 2.411 122.997 120.570 0.027 0.000 2.529 144 I HA 0.172 4.342 4.170 -0.000 0.000 0.284 144 I C -1.510 174.695 176.117 0.147 0.000 1.088 144 I CA -0.535 60.794 61.300 0.048 0.000 1.062 144 I CB 1.919 39.950 38.000 0.051 0.000 1.218 144 I HN 0.384 nan 8.210 nan 0.000 0.442 145 Y N 6.624 126.886 120.300 -0.063 0.000 2.334 145 Y HA 0.292 4.842 4.550 -0.000 0.000 0.336 145 Y C 0.657 176.566 175.900 0.015 0.000 0.960 145 Y CA -1.152 56.937 58.100 -0.018 0.000 1.164 145 Y CB 1.295 39.715 38.460 -0.067 0.000 1.155 145 Y HN 0.691 nan 8.280 nan 0.000 0.478 146 S N 3.620 119.137 115.700 -0.306 0.000 3.254 146 S HA -0.142 4.328 4.470 -0.000 0.000 0.327 146 S C 1.078 175.596 174.600 -0.136 0.000 0.892 146 S CA 1.162 59.192 58.200 -0.284 0.000 1.357 146 S CB -1.962 60.951 63.200 -0.479 0.000 1.022 146 S HN 2.357 nan 8.310 nan 0.000 0.524 147 G N 2.693 111.451 108.800 -0.070 0.000 4.754 147 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.222 147 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.222 147 G C 0.241 175.140 174.900 -0.002 0.000 1.377 147 G CA 0.477 45.557 45.100 -0.033 0.000 0.942 147 G HN 0.981 nan 8.290 nan 0.000 0.671 148 K N 2.824 123.238 120.400 0.023 0.000 2.550 148 K HA 0.112 4.432 4.320 -0.000 0.000 0.280 148 K C 0.872 177.478 176.600 0.009 0.000 0.987 148 K CA 0.989 57.322 56.287 0.075 0.000 1.048 148 K CB 0.373 32.996 32.500 0.205 0.000 0.879 148 K HN 0.915 nan 8.250 nan 0.000 0.491 149 Q N 2.029 121.834 119.800 0.009 0.000 2.347 149 Q HA 0.355 4.695 4.340 -0.000 0.000 0.262 149 Q C -0.562 175.360 176.000 -0.130 0.000 0.980 149 Q CA -0.817 54.957 55.803 -0.049 0.000 0.867 149 Q CB 1.017 29.752 28.738 -0.006 0.000 1.242 149 Q HN 0.273 nan 8.270 nan 0.000 0.453 150 M N 3.487 122.884 119.600 -0.338 0.000 2.286 150 M HA -0.052 4.428 4.480 -0.000 0.000 0.365 150 M C -0.112 176.137 176.300 -0.084 0.000 1.443 150 M CA 0.818 55.813 55.300 -0.508 0.000 0.951 150 M CB 0.089 32.437 32.600 -0.420 0.000 1.961 150 M HN 0.643 nan 8.290 nan 0.000 0.468 151 N N 3.359 122.156 118.700 0.162 0.000 2.426 151 N HA 0.047 4.787 4.740 -0.000 0.000 0.257 151 N C -0.406 175.190 175.510 0.143 0.000 1.002 151 N CA -0.380 52.773 53.050 0.172 0.000 0.942 151 N CB 0.807 39.430 38.487 0.225 0.000 1.112 151 N HN 0.623 nan 8.380 nan 0.000 0.499 152 D N 1.939 122.383 120.400 0.073 0.000 2.387 152 D HA -0.123 4.517 4.640 -0.000 0.000 0.257 152 D C 0.467 176.802 176.300 0.058 0.000 1.198 152 D CA 0.395 54.428 54.000 0.055 0.000 0.945 152 D CB 0.378 41.194 40.800 0.028 0.000 0.907 152 D HN 0.541 nan 8.370 nan 0.000 0.518 153 E N -0.037 120.208 120.200 0.076 0.000 2.453 153 E HA 0.115 4.465 4.350 -0.000 0.000 0.211 153 E C 0.417 177.049 176.600 0.054 0.000 0.897 153 E CA 0.096 56.528 56.400 0.053 0.000 1.063 153 E CB 0.577 30.303 29.700 0.042 0.000 1.080 153 E HN 0.078 nan 8.360 nan 0.000 0.512 154 K N -0.549 119.905 120.400 0.091 0.000 2.627 154 K HA 0.354 4.674 4.320 -0.000 0.000 0.269 154 K C -0.125 176.525 176.600 0.083 0.000 1.029 154 K CA -0.326 55.997 56.287 0.060 0.000 1.026 154 K CB 0.862 33.369 32.500 0.010 0.000 1.350 154 K HN -0.092 nan 8.250 nan 0.000 0.506 155 T N -1.149 113.439 114.554 0.057 0.000 2.908 155 T HA 0.381 4.731 4.350 -0.000 0.000 0.290 155 T C 0.832 175.599 174.700 0.111 0.000 1.034 155 T CA -0.179 61.960 62.100 0.065 0.000 1.010 155 T CB 1.556 70.436 68.868 0.021 0.000 1.068 155 T HN 0.539 nan 8.240 nan 0.000 0.481 156 A N 2.827 125.697 122.820 0.084 0.000 1.971 156 A HA -0.037 4.283 4.320 -0.000 0.000 0.222 156 A C 2.483 180.109 177.584 0.070 0.000 1.182 156 A CA 2.670 54.748 52.037 0.068 0.000 0.649 156 A CB -1.261 17.736 19.000 -0.004 0.000 0.818 156 A HN 1.116 nan 8.150 nan 0.000 0.458 157 A N -0.613 122.230 122.820 0.038 0.000 1.898 157 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 157 A C 1.804 179.398 177.584 0.016 0.000 1.181 157 A CA 1.614 53.666 52.037 0.024 0.000 0.620 157 A CB -0.576 18.428 19.000 0.007 0.000 0.819 157 A HN 0.480 nan 8.150 nan 0.000 0.442 158 D N -1.319 119.068 120.400 -0.023 0.000 2.203 158 D HA -0.180 4.460 4.640 -0.000 0.000 0.199 158 D C 0.762 176.924 176.300 -0.230 0.000 0.997 158 D CA 1.422 55.332 54.000 -0.151 0.000 0.863 158 D CB -0.164 40.490 40.800 -0.243 0.000 0.928 158 D HN 0.689 nan 8.370 nan 0.000 0.458 159 Y N -0.213 120.116 120.300 0.047 0.000 2.485 159 Y HA 0.155 4.705 4.550 0.000 0.000 0.260 159 Y C 0.576 176.574 175.900 0.163 0.000 1.173 159 Y CA -0.150 58.014 58.100 0.107 0.000 1.252 159 Y CB 0.397 38.935 38.460 0.130 0.000 1.123 159 Y HN -0.221 nan 8.280 nan 0.000 0.524 160 K N 0.037 120.554 120.400 0.196 0.000 3.230 160 K HA -0.211 4.109 4.320 -0.000 0.000 0.285 160 K C -0.512 176.199 176.600 0.184 0.000 1.196 160 K CA 0.437 56.830 56.287 0.177 0.000 0.838 160 K CB -2.109 30.510 32.500 0.198 0.000 1.262 160 K HN 0.351 nan 8.250 nan 0.000 0.492 161 I N 2.071 122.666 120.570 0.041 0.000 2.517 161 I HA 0.107 4.277 4.170 -0.000 0.000 0.285 161 I C 0.494 176.563 176.117 -0.080 0.000 1.106 161 I CA 0.239 61.418 61.300 -0.201 0.000 1.402 161 I CB 0.216 38.039 38.000 -0.295 0.000 1.399 161 I HN 0.081 nan 8.210 nan 0.000 0.535 162 L N 5.295 126.487 121.223 -0.052 0.000 2.434 162 L HA 0.596 4.936 4.340 -0.000 0.000 0.260 162 L C 0.858 177.722 176.870 -0.010 0.000 0.983 162 L CA -0.740 54.094 54.840 -0.010 0.000 0.820 162 L CB 1.734 43.812 42.059 0.032 0.000 1.361 162 L HN 0.814 nan 8.230 nan 0.000 0.410 163 G N 1.570 110.363 108.800 -0.011 0.000 2.661 163 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.327 163 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.327 163 G C 0.701 175.592 174.900 -0.015 0.000 1.320 163 G CA 0.356 45.452 45.100 -0.008 0.000 0.997 163 G HN 1.135 nan 8.290 nan 0.000 0.543 164 G N 0.469 109.268 108.800 -0.001 0.000 3.471 164 G HA2 0.498 4.458 3.960 -0.000 0.000 0.254 164 G HA3 0.498 4.458 3.960 -0.000 0.000 0.254 164 G C 0.714 175.622 174.900 0.012 0.000 1.199 164 G CA 1.242 46.340 45.100 -0.002 0.000 1.683 164 G HN 1.645 nan 8.290 nan 0.000 0.625 165 S N -0.581 115.121 115.700 0.003 0.000 2.565 165 S HA 0.483 4.953 4.470 -0.000 0.000 0.276 165 S C -0.019 174.587 174.600 0.012 0.000 1.326 165 S CA -0.668 57.567 58.200 0.057 0.000 1.045 165 S CB 2.122 65.320 63.200 -0.003 0.000 0.918 165 S HN 0.071 nan 8.310 nan 0.000 0.505 166 V N 4.174 124.150 119.914 0.103 0.000 2.407 166 V HA 0.380 4.500 4.120 -0.000 0.000 0.278 166 V C 0.086 176.181 176.094 0.002 0.000 1.037 166 V CA -0.692 61.599 62.300 -0.015 0.000 0.900 166 V CB 0.542 32.336 31.823 -0.047 0.000 0.983 166 V HN 0.820 nan 8.190 nan 0.000 0.459 167 L N 4.626 125.762 121.223 -0.145 0.000 2.334 167 L HA 0.627 4.967 4.340 -0.000 0.000 0.275 167 L C -0.679 176.031 176.870 -0.267 0.000 1.036 167 L CA -0.682 54.109 54.840 -0.082 0.000 0.807 167 L CB 1.432 43.427 42.059 -0.106 0.000 1.231 167 L HN 0.653 nan 8.230 nan 0.000 0.438 168 H N 1.801 120.892 119.070 0.036 0.000 2.547 168 H HA 0.458 5.014 4.556 -0.000 0.000 0.342 168 H C -0.646 174.682 175.328 -0.001 0.000 1.048 168 H CA -0.509 55.548 56.048 0.015 0.000 1.204 168 H CB 1.738 31.510 29.762 0.016 0.000 1.493 168 H HN 0.366 nan 8.280 nan 0.000 0.511 169 L N 3.269 124.548 121.223 0.093 0.000 2.397 169 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 169 L C -0.229 176.681 176.870 0.066 0.000 1.148 169 L CA -0.205 54.666 54.840 0.050 0.000 0.825 169 L CB 0.790 42.864 42.059 0.024 0.000 1.117 169 L HN 0.352 nan 8.230 nan 0.000 0.456 170 V N 3.424 123.361 119.914 0.039 0.000 3.182 170 V HA 0.649 4.769 4.120 -0.000 0.000 0.308 170 V C -1.347 174.755 176.094 0.015 0.000 1.240 170 V CA -0.584 61.733 62.300 0.028 0.000 1.063 170 V CB 2.897 34.734 31.823 0.024 0.000 1.076 170 V HN 0.513 nan 8.190 nan 0.000 0.446 171 L N 1.295 122.523 121.223 0.009 0.000 2.582 171 L HA 0.920 5.260 4.340 -0.000 0.000 0.257 171 L C -0.756 176.115 176.870 0.002 0.000 0.974 171 L CA 0.051 54.894 54.840 0.005 0.000 0.851 171 L CB 1.979 44.042 42.059 0.006 0.000 1.424 171 L HN 0.883 nan 8.230 nan 0.000 0.412 172 A N 3.454 126.276 122.820 0.002 0.000 2.350 172 A HA 0.904 5.224 4.320 -0.000 0.000 0.324 172 A C -1.557 176.027 177.584 0.001 0.000 1.118 172 A CA -0.474 51.564 52.037 0.001 0.000 0.783 172 A CB 1.040 20.040 19.000 0.001 0.000 1.236 172 A HN 0.608 nan 8.150 nan 0.000 0.457 173 L N 1.779 123.002 121.223 0.000 0.000 2.342 173 L HA 0.543 4.883 4.340 -0.000 0.000 0.271 173 L C 1.211 178.082 176.870 0.001 0.000 1.008 173 L CA -0.757 54.083 54.840 0.001 0.000 0.818 173 L CB 1.959 44.018 42.059 0.000 0.000 1.296 173 L HN 0.919 nan 8.230 nan 0.000 0.427 174 R N 1.333 121.834 120.500 0.001 0.000 2.057 174 R HA 0.101 4.441 4.340 -0.000 0.000 0.224 174 R C 1.105 177.405 176.300 0.000 0.000 1.136 174 R CA 0.630 56.730 56.100 0.001 0.000 0.968 174 R CB -0.225 30.075 30.300 0.001 0.000 0.863 174 R HN 0.818 nan 8.270 nan 0.000 0.433 175 G N -0.192 108.608 108.800 0.000 0.000 2.750 175 G HA2 0.365 4.325 3.960 -0.000 0.000 0.250 175 G HA3 0.365 4.325 3.960 -0.000 0.000 0.250 175 G C -0.082 174.818 174.900 -0.000 0.000 1.230 175 G CA 0.233 45.333 45.100 0.000 0.000 0.883 175 G HN 0.419 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 -0.001 0.000 0.502 176 G HN 0.000 nan 8.290 nan 0.000 0.925