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 2aoa_1_B DATA FIRST_RESID 68 DATA SEQUENCE AKAEEMLSKQ RHDGAFLIRE XXXXXGDFSL SVKFGNDVQH FKVLRDGAGK DATA SEQUENCE YFLWVVKFNS LNELVDYHRS TSVSRNQQIF LR 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 68 A HA 0.000 nan 4.320 nan 0.000 0.244 68 A C 0.000 177.609 177.584 0.041 0.000 1.274 68 A CA 0.000 52.046 52.037 0.016 0.000 0.836 68 A CB 0.000 19.002 19.000 0.003 0.000 0.831 69 K N 0.090 120.510 120.400 0.035 0.000 1.991 69 K HA 0.467 4.787 4.320 -0.000 0.000 0.207 69 K C 2.400 179.034 176.600 0.056 0.000 1.045 69 K CA 2.137 58.445 56.287 0.035 0.000 0.937 69 K CB -1.451 31.062 32.500 0.022 0.000 0.720 69 K HN 1.544 nan 8.250 nan 0.000 0.438 70 A N 1.492 124.357 122.820 0.074 0.000 1.958 70 A HA -0.268 4.052 4.320 -0.000 0.000 0.221 70 A C 2.180 179.834 177.584 0.117 0.000 1.178 70 A CA 2.099 54.194 52.037 0.097 0.000 0.642 70 A CB -0.516 18.564 19.000 0.134 0.000 0.816 70 A HN 0.730 nan 8.150 nan 0.000 0.453 71 E N -1.190 119.103 120.200 0.154 0.000 2.265 71 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 71 E C 2.140 178.786 176.600 0.077 0.000 0.996 71 E CA 1.129 57.611 56.400 0.136 0.000 0.832 71 E CB -0.072 29.733 29.700 0.175 0.000 0.756 71 E HN 0.855 nan 8.360 nan 0.000 0.491 72 E N -0.282 119.954 120.200 0.060 0.000 2.307 72 E HA 0.112 4.462 4.350 -0.000 0.000 0.195 72 E C 1.763 178.381 176.600 0.029 0.000 0.975 72 E CA 0.798 57.221 56.400 0.038 0.000 0.878 72 E CB -0.669 29.049 29.700 0.030 0.000 0.845 72 E HN 0.329 nan 8.360 nan 0.000 0.488 73 M N -0.091 119.529 119.600 0.034 0.000 2.562 73 M HA 0.490 4.970 4.480 -0.000 0.000 0.257 73 M C 2.278 178.589 176.300 0.019 0.000 1.099 73 M CA 1.126 56.438 55.300 0.021 0.000 1.099 73 M CB -0.639 nan 32.600 nan 0.000 1.427 73 M HN 0.351 nan 8.290 nan 0.000 0.489 74 L N -1.482 119.760 121.223 0.033 0.000 2.642 74 L HA 0.041 4.381 4.340 -0.000 0.000 0.233 74 L C 2.667 179.554 176.870 0.029 0.000 1.077 74 L CA 0.468 55.329 54.840 0.034 0.000 0.879 74 L CB -0.119 41.972 42.059 0.054 0.000 1.151 74 L HN 0.451 nan 8.230 nan 0.000 0.495 75 S N 1.129 116.845 115.700 0.027 0.000 2.434 75 S HA -0.366 4.104 4.470 -0.000 0.000 0.250 75 S C 2.048 176.650 174.600 0.003 0.000 1.102 75 S CA 2.547 60.756 58.200 0.014 0.000 1.104 75 S CB -0.478 62.730 63.200 0.014 0.000 0.957 75 S HN 0.589 nan 8.310 nan 0.000 0.456 76 K N 1.032 121.431 120.400 -0.000 0.000 2.387 76 K HA 0.242 4.562 4.320 -0.000 0.000 0.198 76 K C 0.514 177.102 176.600 -0.020 0.000 1.022 76 K CA 0.177 56.458 56.287 -0.011 0.000 1.128 76 K CB -0.018 32.475 32.500 -0.012 0.000 0.853 76 K HN 0.289 nan 8.250 nan 0.000 0.523 77 Q N -0.453 119.340 119.800 -0.012 0.000 2.259 77 Q HA 0.383 4.722 4.340 -0.000 0.000 0.246 77 Q C 1.450 177.437 176.000 -0.022 0.000 0.920 77 Q CA 0.334 56.126 55.803 -0.019 0.000 0.895 77 Q CB 1.611 30.354 28.738 0.007 0.000 1.220 77 Q HN 0.421 nan 8.270 nan 0.000 0.439 78 R N 1.961 122.426 120.500 -0.059 0.000 2.128 78 R HA 0.045 4.385 4.340 -0.000 0.000 0.211 78 R C 0.537 176.868 176.300 0.050 0.000 1.067 78 R CA 1.043 57.113 56.100 -0.051 0.000 1.010 78 R CB -0.741 29.478 30.300 -0.135 0.000 0.922 78 R HN 0.714 nan 8.270 nan 0.000 0.457 79 H N 1.675 120.753 119.070 0.014 0.000 2.819 79 H HA 0.167 4.723 4.556 -0.000 0.000 0.303 79 H C -0.786 174.567 175.328 0.041 0.000 1.058 79 H CA -1.307 54.757 56.048 0.027 0.000 1.471 79 H CB 0.800 30.587 29.762 0.041 0.000 1.480 79 H HN 0.408 nan 8.280 nan 0.000 0.517 80 D N 2.058 122.544 120.400 0.144 0.000 2.533 80 D HA 0.017 4.657 4.640 -0.000 0.000 0.236 80 D C 1.425 177.828 176.300 0.173 0.000 1.137 80 D CA 1.668 55.745 54.000 0.129 0.000 0.867 80 D CB 0.830 41.686 40.800 0.093 0.000 1.170 80 D HN 0.953 nan 8.370 nan 0.000 0.474 81 G N 1.228 110.156 108.800 0.213 0.000 2.232 81 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 81 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 81 G C 0.553 175.610 174.900 0.261 0.000 0.996 81 G CA 0.196 45.412 45.100 0.193 0.000 0.626 81 G HN 0.911 nan 8.290 nan 0.000 0.509 82 A N 0.365 123.335 122.820 0.251 0.000 2.587 82 A HA 0.561 4.881 4.320 -0.000 0.000 0.235 82 A C 0.110 177.880 177.584 0.310 0.000 1.044 82 A CA 1.324 53.509 52.037 0.246 0.000 0.754 82 A CB -0.341 18.741 19.000 0.137 0.000 0.968 82 A HN 1.950 nan 8.150 nan 0.000 0.509 83 F N 0.542 120.522 119.950 0.050 0.000 2.685 83 F HA 0.776 5.303 4.527 -0.000 0.000 0.315 83 F C -1.132 174.689 175.800 0.036 0.000 1.126 83 F CA -1.422 56.605 58.000 0.046 0.000 0.950 83 F CB 1.194 40.215 39.000 0.035 0.000 1.360 83 F HN 0.679 nan 8.300 nan 0.000 0.469 84 L N 0.474 121.636 121.223 -0.103 0.000 2.409 84 L HA 0.821 5.161 4.340 -0.000 0.000 0.255 84 L C -1.755 175.188 176.870 0.122 0.000 1.027 84 L CA -1.028 53.697 54.840 -0.192 0.000 0.834 84 L CB 2.127 44.136 42.059 -0.084 0.000 1.426 84 L HN 0.789 nan 8.230 nan 0.000 0.411 85 I N 0.861 121.477 120.570 0.077 0.000 2.569 85 I HA 0.734 4.904 4.170 -0.000 0.000 0.296 85 I C -0.208 175.974 176.117 0.107 0.000 1.028 85 I CA -0.495 60.879 61.300 0.125 0.000 1.082 85 I CB 1.859 39.895 38.000 0.060 0.000 1.264 85 I HN 0.929 nan 8.210 nan 0.000 0.429 86 R N 3.101 123.712 120.500 0.184 0.000 3.015 86 R HA 0.707 5.047 4.340 -0.000 0.000 0.258 86 R C -1.311 175.154 176.300 0.274 0.000 1.172 86 R CA -0.908 55.308 56.100 0.194 0.000 1.003 86 R CB 1.088 31.467 30.300 0.132 0.000 1.326 86 R HN 0.266 nan 8.270 nan 0.000 0.449 94 D N 0.560 120.562 120.400 -0.664 0.000 2.256 94 D HA 0.673 5.312 4.640 -0.000 0.000 0.240 94 D C -0.619 175.308 176.300 -0.621 0.000 1.062 94 D CA -0.300 53.396 54.000 -0.508 0.000 0.832 94 D CB 0.977 41.630 40.800 -0.245 0.000 1.135 94 D HN -0.058 nan 8.370 nan 0.000 0.484 95 F N 1.177 121.156 119.950 0.048 0.000 2.538 95 F HA 0.613 5.140 4.527 0.000 0.000 0.325 95 F C 0.443 176.262 175.800 0.031 0.000 1.066 95 F CA -0.853 57.168 58.000 0.036 0.000 0.946 95 F CB 2.208 41.225 39.000 0.028 0.000 1.199 95 F HN 0.094 nan 8.300 nan 0.000 0.473 96 S N 1.902 117.756 115.700 0.256 0.000 2.571 96 S HA 0.631 5.101 4.470 -0.000 0.000 0.284 96 S C -1.644 173.092 174.600 0.225 0.000 1.128 96 S CA -0.517 57.795 58.200 0.187 0.000 0.970 96 S CB 1.634 64.910 63.200 0.126 0.000 1.039 96 S HN 0.532 nan 8.310 nan 0.000 0.485 97 L N 3.667 125.033 121.223 0.238 0.000 2.309 97 L HA 0.795 5.135 4.340 -0.000 0.000 0.282 97 L C -0.731 176.333 176.870 0.323 0.000 1.036 97 L CA 0.236 55.234 54.840 0.263 0.000 0.806 97 L CB 1.516 43.684 42.059 0.181 0.000 1.220 97 L HN 0.556 nan 8.230 nan 0.000 0.429 98 S N 4.038 119.916 115.700 0.296 0.000 2.532 98 S HA 0.855 5.324 4.470 -0.000 0.000 0.299 98 S C -1.014 173.715 174.600 0.215 0.000 1.105 98 S CA -0.719 57.601 58.200 0.201 0.000 1.018 98 S CB 1.792 65.115 63.200 0.205 0.000 1.021 98 S HN 0.478 nan 8.310 nan 0.000 0.483 99 V N 1.219 121.225 119.914 0.154 0.000 2.569 99 V HA 0.732 4.852 4.120 -0.000 0.000 0.301 99 V C 0.193 176.395 176.094 0.179 0.000 1.044 99 V CA -1.121 61.313 62.300 0.222 0.000 0.874 99 V CB 1.179 33.162 31.823 0.268 0.000 1.002 99 V HN 0.995 nan 8.190 nan 0.000 0.424 100 K N 3.238 123.748 120.400 0.183 0.000 2.368 100 K HA 0.671 4.991 4.320 -0.000 0.000 0.282 100 K C -1.126 175.625 176.600 0.253 0.000 1.035 100 K CA 0.041 56.423 56.287 0.158 0.000 0.973 100 K CB 0.608 33.172 32.500 0.105 0.000 0.957 100 K HN 0.771 nan 8.250 nan 0.000 0.474 101 F N 1.884 121.869 119.950 0.059 0.000 2.574 101 F HA 0.509 5.036 4.527 -0.000 0.000 0.313 101 F C 1.035 176.862 175.800 0.045 0.000 1.130 101 F CA -0.047 57.989 58.000 0.060 0.000 0.936 101 F CB 1.596 40.639 39.000 0.071 0.000 1.219 101 F HN 1.102 nan 8.300 nan 0.000 0.445 102 G N 5.314 113.432 108.800 -1.137 0.000 2.684 102 G HA2 -0.499 3.461 3.960 -0.000 0.000 0.342 102 G HA3 -0.499 3.461 3.960 -0.000 0.000 0.342 102 G C 0.764 175.519 174.900 -0.242 0.000 1.316 102 G CA 1.219 45.954 45.100 -0.608 0.000 0.994 102 G HN 1.014 nan 8.290 nan 0.000 0.541 103 N N 1.170 119.788 118.700 -0.137 0.000 2.300 103 N HA 0.338 5.078 4.740 -0.000 0.000 0.179 103 N C 1.203 176.713 175.510 -0.001 0.000 1.016 103 N CA 1.709 54.728 53.050 -0.050 0.000 0.876 103 N CB -0.913 37.557 38.487 -0.027 0.000 0.979 103 N HN 1.104 nan 8.380 nan 0.000 0.432 104 D N 0.695 121.115 120.400 0.033 0.000 2.390 104 D HA 0.354 4.994 4.640 -0.000 0.000 0.236 104 D C -0.320 176.034 176.300 0.091 0.000 1.189 104 D CA 0.047 54.099 54.000 0.086 0.000 0.887 104 D CB 0.464 41.360 40.800 0.159 0.000 1.198 104 D HN 0.054 nan 8.370 nan 0.000 0.444 105 V N 2.469 122.419 119.914 0.059 0.000 2.409 105 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 105 V C 0.149 176.142 176.094 -0.169 0.000 1.020 105 V CA -0.695 61.591 62.300 -0.023 0.000 0.848 105 V CB 1.258 33.058 31.823 -0.038 0.000 0.990 105 V HN 0.730 nan 8.190 nan 0.000 0.430 106 Q N 3.812 123.509 119.800 -0.171 0.000 2.235 106 Q HA 0.482 4.822 4.340 -0.000 0.000 0.250 106 Q C -1.053 174.669 176.000 -0.463 0.000 0.909 106 Q CA -0.536 55.124 55.803 -0.239 0.000 0.910 106 Q CB 1.484 30.209 28.738 -0.022 0.000 1.223 106 Q HN 0.683 nan 8.270 nan 0.000 0.432 107 H N 2.296 121.237 119.070 -0.216 0.000 2.609 107 H HA 0.352 4.907 4.556 -0.000 0.000 0.344 107 H C -1.137 173.978 175.328 -0.355 0.000 1.040 107 H CA -0.340 55.632 56.048 -0.127 0.000 1.216 107 H CB 0.742 30.468 29.762 -0.060 0.000 1.529 107 H HN 0.465 nan 8.280 nan 0.000 0.519 108 F N 1.471 121.455 119.950 0.056 0.000 2.469 108 F HA 0.265 4.792 4.527 -0.000 0.000 0.332 108 F C 0.634 176.400 175.800 -0.057 0.000 1.103 108 F CA -0.986 56.974 58.000 -0.065 0.000 0.979 108 F CB 1.788 40.717 39.000 -0.120 0.000 1.137 108 F HN 0.231 nan 8.300 nan 0.000 0.463 109 K N 1.875 122.280 120.400 0.009 0.000 2.276 109 K HA 0.453 4.773 4.320 -0.000 0.000 0.283 109 K C -1.081 175.485 176.600 -0.056 0.000 1.044 109 K CA -0.281 55.994 56.287 -0.019 0.000 0.944 109 K CB 0.917 33.367 32.500 -0.084 0.000 1.012 109 K HN 0.465 nan 8.250 nan 0.000 0.472 110 V N 7.042 126.970 119.914 0.023 0.000 2.387 110 V HA 0.144 4.264 4.120 -0.000 0.000 0.260 110 V C 0.181 176.249 176.094 -0.044 0.000 1.054 110 V CA -0.457 61.860 62.300 0.028 0.000 0.967 110 V CB -0.184 31.757 31.823 0.197 0.000 1.036 110 V HN 0.638 nan 8.190 nan 0.000 0.481 111 L N 4.997 126.027 121.223 -0.322 0.000 2.436 111 L HA 0.716 5.056 4.340 -0.000 0.000 0.265 111 L C 0.652 177.311 176.870 -0.353 0.000 1.168 111 L CA -0.046 54.478 54.840 -0.527 0.000 0.815 111 L CB 0.290 41.605 42.059 -1.240 0.000 1.109 111 L HN 0.727 nan 8.230 nan 0.000 0.462 112 R N 1.026 121.418 120.500 -0.179 0.000 2.561 112 R HA 0.504 4.843 4.340 -0.000 0.000 0.297 112 R C -0.870 175.472 176.300 0.071 0.000 0.969 112 R CA -0.916 55.133 56.100 -0.085 0.000 0.879 112 R CB 1.032 31.243 30.300 -0.148 0.000 1.178 112 R HN 0.785 nan 8.270 nan 0.000 0.445 113 D N 0.395 120.892 120.400 0.162 0.000 2.511 113 D HA 0.369 5.009 4.640 -0.000 0.000 0.276 113 D C 1.309 177.623 176.300 0.025 0.000 1.220 113 D CA 0.271 54.353 54.000 0.137 0.000 1.077 113 D CB 0.553 41.425 40.800 0.119 0.000 1.126 113 D HN 0.457 nan 8.370 nan 0.000 0.583 114 G N -1.715 107.092 108.800 0.011 0.000 2.744 114 G HA2 0.177 4.137 3.960 -0.000 0.000 0.211 114 G HA3 0.177 4.137 3.960 -0.000 0.000 0.211 114 G C 1.105 175.996 174.900 -0.015 0.000 1.143 114 G CA 0.470 45.567 45.100 -0.006 0.000 0.788 114 G HN 0.615 nan 8.290 nan 0.000 0.534 115 A N -0.396 122.412 122.820 -0.020 0.000 2.275 115 A HA 0.497 4.817 4.320 -0.000 0.000 0.212 115 A C 1.961 179.519 177.584 -0.043 0.000 1.201 115 A CA 1.135 53.157 52.037 -0.025 0.000 0.843 115 A CB -0.293 18.694 19.000 -0.022 0.000 0.873 115 A HN 1.393 nan 8.150 nan 0.000 0.492 116 G N -0.551 108.203 108.800 -0.077 0.000 2.159 116 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 116 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 116 G C 0.150 174.888 174.900 -0.271 0.000 0.977 116 G CA 0.513 45.520 45.100 -0.156 0.000 0.652 116 G HN 0.520 nan 8.290 nan 0.000 0.531 117 K N -0.170 120.138 120.400 -0.153 0.000 2.355 117 K HA 0.556 4.876 4.320 -0.000 0.000 0.270 117 K C 0.043 176.569 176.600 -0.124 0.000 1.003 117 K CA -0.002 56.227 56.287 -0.096 0.000 0.957 117 K CB 0.254 32.764 32.500 0.017 0.000 0.939 117 K HN 0.314 nan 8.250 nan 0.000 0.482 118 Y N 2.331 122.743 120.300 0.188 0.000 2.387 118 Y HA 0.543 5.093 4.550 -0.000 0.000 0.330 118 Y C -0.055 176.031 175.900 0.310 0.000 1.133 118 Y CA -0.595 57.621 58.100 0.193 0.000 1.152 118 Y CB 0.976 39.493 38.460 0.094 0.000 1.215 118 Y HN 0.539 nan 8.280 nan 0.000 0.466 119 F N -1.198 118.848 119.950 0.161 0.000 2.713 119 F HA 0.575 5.101 4.527 -0.000 0.000 0.311 119 F C -1.225 174.579 175.800 0.007 0.000 1.141 119 F CA -1.144 56.902 58.000 0.077 0.000 0.939 119 F CB 1.051 40.083 39.000 0.052 0.000 1.325 119 F HN 0.277 nan 8.300 nan 0.000 0.453 120 L N -0.680 120.561 121.223 0.030 0.000 2.577 120 L HA 0.355 4.695 4.340 -0.000 0.000 0.225 120 L C -0.705 175.940 176.870 -0.376 0.000 1.053 120 L CA 0.163 54.802 54.840 -0.336 0.000 0.866 120 L CB 0.499 42.279 42.059 -0.466 0.000 1.132 120 L HN 0.626 nan 8.230 nan 0.000 0.486 121 W N -1.292 120.166 121.300 0.264 0.000 2.975 121 W HA 0.512 5.172 4.660 -0.000 0.000 0.342 121 W C -0.883 175.762 176.519 0.211 0.000 1.168 121 W CA -0.695 56.764 57.345 0.190 0.000 1.141 121 W CB 1.728 31.237 29.460 0.081 0.000 1.445 121 W HN -0.542 nan 8.180 nan 0.000 0.560 122 V N 2.990 123.115 119.914 0.352 0.000 2.288 122 V HA 0.147 4.267 4.120 -0.000 0.000 0.266 122 V C -0.246 175.791 176.094 -0.096 0.000 1.048 122 V CA -0.721 61.625 62.300 0.078 0.000 0.842 122 V CB 0.348 32.201 31.823 0.050 0.000 1.064 122 V HN 0.359 nan 8.190 nan 0.000 0.472 123 V N 6.475 126.295 119.914 -0.156 0.000 2.223 123 V HA 0.366 4.485 4.120 -0.000 0.000 0.249 123 V C 0.226 175.954 176.094 -0.609 0.000 1.233 123 V CA -0.079 61.981 62.300 -0.401 0.000 1.131 123 V CB -0.677 31.019 31.823 -0.212 0.000 1.298 123 V HN 0.853 nan 8.190 nan 0.000 0.498 124 K N 3.298 123.152 120.400 -0.909 0.000 2.556 124 K HA 0.761 5.081 4.320 -0.000 0.000 0.274 124 K C -1.526 174.427 176.600 -1.078 0.000 0.966 124 K CA -0.669 55.123 56.287 -0.825 0.000 0.865 124 K CB 2.613 34.926 32.500 -0.311 0.000 1.444 124 K HN 0.226 nan 8.250 nan 0.000 0.433 125 F N 0.045 119.958 119.950 -0.062 0.000 2.588 125 F HA 0.370 4.897 4.527 -0.000 0.000 0.314 125 F C 1.258 177.045 175.800 -0.023 0.000 1.069 125 F CA -0.996 56.976 58.000 -0.047 0.000 0.931 125 F CB 1.422 40.398 39.000 -0.041 0.000 1.260 125 F HN 0.498 nan 8.300 nan 0.000 0.465 126 N N -0.085 118.718 118.700 0.171 0.000 2.459 126 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 126 N C -0.351 175.214 175.510 0.092 0.000 1.046 126 N CA 0.787 53.896 53.050 0.099 0.000 0.904 126 N CB 0.329 38.855 38.487 0.065 0.000 0.964 126 N HN 0.604 nan 8.380 nan 0.000 0.444 127 S N -1.093 114.675 115.700 0.114 0.000 2.537 127 S HA 0.242 4.712 4.470 -0.000 0.000 0.270 127 S C 0.501 175.131 174.600 0.050 0.000 1.142 127 S CA -0.748 57.490 58.200 0.064 0.000 0.870 127 S CB 1.432 64.656 63.200 0.041 0.000 1.112 127 S HN -0.138 nan 8.310 nan 0.000 0.466 128 L N 2.603 123.842 121.223 0.026 0.000 2.079 128 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 128 L C 2.572 179.422 176.870 -0.033 0.000 1.081 128 L CA 2.061 56.902 54.840 0.002 0.000 0.752 128 L CB -1.291 40.772 42.059 0.006 0.000 0.896 128 L HN 1.010 nan 8.230 nan 0.000 0.433 129 N N -0.070 118.616 118.700 -0.024 0.000 2.061 129 N HA -0.254 4.486 4.740 -0.000 0.000 0.193 129 N C 1.666 177.133 175.510 -0.072 0.000 1.030 129 N CA 1.997 55.026 53.050 -0.035 0.000 0.856 129 N CB 0.055 38.533 38.487 -0.014 0.000 1.023 129 N HN 0.560 nan 8.380 nan 0.000 0.424 130 E N 0.799 120.945 120.200 -0.091 0.000 2.047 130 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 130 E C 2.204 178.495 176.600 -0.515 0.000 0.987 130 E CA 0.667 56.965 56.400 -0.170 0.000 0.799 130 E CB -0.175 29.536 29.700 0.018 0.000 0.752 130 E HN 0.346 nan 8.360 nan 0.000 0.449 131 L N 1.369 122.230 121.223 -0.604 0.000 2.042 131 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 131 L C 2.613 179.318 176.870 -0.275 0.000 1.076 131 L CA 1.468 55.842 54.840 -0.777 0.000 0.749 131 L CB -0.289 41.625 42.059 -0.242 0.000 0.893 131 L HN 0.155 nan 8.230 nan 0.000 0.432 132 V N -1.707 118.121 119.914 -0.144 0.000 2.307 132 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 132 V C 2.011 178.088 176.094 -0.029 0.000 1.045 132 V CA 2.093 64.369 62.300 -0.040 0.000 1.024 132 V CB -0.846 30.961 31.823 -0.027 0.000 0.651 132 V HN 0.460 nan 8.190 nan 0.000 0.449 133 D N -0.667 119.692 120.400 -0.068 0.000 2.144 133 D HA -0.179 4.460 4.640 -0.000 0.000 0.199 133 D C 1.912 178.181 176.300 -0.051 0.000 0.984 133 D CA 2.057 56.027 54.000 -0.049 0.000 0.834 133 D CB -0.548 40.226 40.800 -0.044 0.000 0.955 133 D HN 0.677 nan 8.370 nan 0.000 0.465 134 Y N 1.511 121.659 120.300 -0.253 0.000 2.053 134 Y HA -0.282 4.268 4.550 -0.000 0.000 0.277 134 Y C 2.226 178.002 175.900 -0.207 0.000 1.159 134 Y CA 1.878 59.818 58.100 -0.267 0.000 1.125 134 Y CB -0.387 37.791 38.460 -0.470 0.000 0.969 134 Y HN 0.162 nan 8.280 nan 0.000 0.492 135 H N 0.196 119.258 119.070 -0.014 0.000 2.556 135 H HA 0.073 4.628 4.556 -0.000 0.000 0.268 135 H C 2.026 177.364 175.328 0.015 0.000 0.996 135 H CA 0.625 56.661 56.048 -0.020 0.000 1.157 135 H CB 0.063 29.849 29.762 0.039 0.000 1.355 135 H HN 0.450 nan 8.280 nan 0.000 0.597 136 R N 0.039 120.570 120.500 0.051 0.000 2.193 136 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 136 R C 1.106 177.443 176.300 0.062 0.000 1.110 136 R CA 1.338 57.471 56.100 0.056 0.000 0.988 136 R CB 0.311 30.605 30.300 -0.011 0.000 0.871 136 R HN 0.076 nan 8.270 nan 0.000 0.458 137 S N -1.335 114.362 115.700 -0.006 0.000 2.733 137 S HA 0.144 4.614 4.470 -0.000 0.000 0.247 137 S C -0.236 174.429 174.600 0.109 0.000 1.043 137 S CA -0.334 57.812 58.200 -0.090 0.000 1.066 137 S CB 1.710 64.787 63.200 -0.205 0.000 1.045 137 S HN 0.039 nan 8.310 nan 0.000 0.586 138 T N 1.587 116.207 114.554 0.109 0.000 2.916 138 T HA 0.425 4.775 4.350 -0.000 0.000 0.298 138 T C -0.449 174.268 174.700 0.028 0.000 1.031 138 T CA -0.448 61.645 62.100 -0.012 0.000 0.993 138 T CB 1.977 70.479 68.868 -0.611 0.000 1.045 138 T HN 0.044 nan 8.240 nan 0.000 0.454 139 S N 1.027 116.644 115.700 -0.139 0.000 2.572 139 S HA 0.138 4.608 4.470 -0.000 0.000 0.279 139 S C 1.646 176.313 174.600 0.113 0.000 1.341 139 S CA -0.438 57.575 58.200 -0.312 0.000 1.043 139 S CB 0.263 63.242 63.200 -0.368 0.000 0.887 139 S HN 0.630 nan 8.310 nan 0.000 0.516 140 V N 2.305 122.220 119.914 0.001 0.000 3.129 140 V HA 0.243 4.363 4.120 -0.000 0.000 0.259 140 V C 0.941 176.983 176.094 -0.087 0.000 1.116 140 V CA 0.659 62.883 62.300 -0.127 0.000 1.127 140 V CB -0.629 31.046 31.823 -0.246 0.000 0.742 140 V HN 0.631 nan 8.190 nan 0.000 0.474 141 S N -0.617 115.036 115.700 -0.078 0.000 2.578 141 S HA 0.519 4.988 4.470 -0.000 0.000 0.301 141 S C 0.800 175.381 174.600 -0.031 0.000 1.091 141 S CA -0.676 57.488 58.200 -0.059 0.000 1.032 141 S CB 2.147 65.301 63.200 -0.077 0.000 1.064 141 S HN 0.353 nan 8.310 nan 0.000 0.508 142 R N 1.692 122.184 120.500 -0.014 0.000 2.073 142 R HA 0.053 4.393 4.340 -0.000 0.000 0.229 142 R C 1.194 177.487 176.300 -0.011 0.000 1.120 142 R CA 1.349 57.450 56.100 0.001 0.000 0.967 142 R CB -0.195 30.109 30.300 0.008 0.000 0.862 142 R HN 0.597 nan 8.270 nan 0.000 0.436 143 N N -0.196 118.492 118.700 -0.020 0.000 2.333 143 N HA -0.042 4.698 4.740 -0.000 0.000 0.178 143 N C 0.622 176.112 175.510 -0.033 0.000 1.018 143 N CA 0.931 53.968 53.050 -0.021 0.000 0.882 143 N CB 0.149 38.625 38.487 -0.018 0.000 0.984 143 N HN 0.229 nan 8.380 nan 0.000 0.434 144 Q N 0.223 119.989 119.800 -0.056 0.000 2.378 144 Q HA 0.562 4.902 4.340 -0.000 0.000 0.276 144 Q C -0.900 175.017 176.000 -0.138 0.000 1.083 144 Q CA -0.825 54.933 55.803 -0.075 0.000 0.856 144 Q CB 0.707 29.402 28.738 -0.071 0.000 1.383 144 Q HN 0.020 nan 8.270 nan 0.000 0.458 145 Q N 0.738 120.445 119.800 -0.155 0.000 2.340 145 Q HA 0.639 4.979 4.340 -0.000 0.000 0.259 145 Q C -1.010 174.754 176.000 -0.394 0.000 0.964 145 Q CA -0.236 55.371 55.803 -0.327 0.000 0.900 145 Q CB 0.915 29.587 28.738 -0.110 0.000 1.228 145 Q HN 0.688 nan 8.270 nan 0.000 0.449 146 I N 3.749 123.914 120.570 -0.674 0.000 2.590 146 I HA 0.302 4.472 4.170 -0.000 0.000 0.283 146 I C -1.173 174.671 176.117 -0.455 0.000 1.154 146 I CA -0.479 60.601 61.300 -0.366 0.000 1.067 146 I CB 1.020 38.908 38.000 -0.186 0.000 1.243 146 I HN 0.348 nan 8.210 nan 0.000 0.451 147 F N 5.197 125.148 119.950 0.001 0.000 2.480 147 F HA 0.538 5.064 4.527 -0.000 0.000 0.329 147 F C 0.332 176.129 175.800 -0.004 0.000 1.091 147 F CA -0.904 57.096 58.000 -0.000 0.000 0.972 147 F CB 1.373 40.360 39.000 -0.022 0.000 1.150 147 F HN 0.105 nan 8.300 nan 0.000 0.467 148 L N 3.004 124.332 121.223 0.175 0.000 2.453 148 L HA 0.605 4.945 4.340 -0.000 0.000 0.272 148 L C 0.465 177.380 176.870 0.074 0.000 1.182 148 L CA -0.012 54.884 54.840 0.094 0.000 0.858 148 L CB 0.231 42.334 42.059 0.073 0.000 1.120 148 L HN 0.935 nan 8.230 nan 0.000 0.474 149 R N 0.000 120.527 120.500 0.044 0.000 2.786 149 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 149 R CA 0.000 56.116 56.100 0.027 0.000 0.921 149 R CB 0.000 30.320 30.300 0.033 0.000 0.687 149 R HN 0.000 nan 8.270 nan 0.000 0.535