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 3c6o_1_A DATA FIRST_RESID 23 DATA SEQUENCE ALESQTIAXX XXXXXXXXXX XXXXXXXXIL AKVIEYXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXLI LAANYLNIKN LLDLTCQTVA DATA SEQUENCE DMIKGKTPEE IRTTFNIKND FTPEEEEEVR RENQWAFE 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.583 177.584 -0.002 0.000 1.274 23 A CA 0.000 52.042 52.037 0.009 0.000 0.836 23 A CB 0.000 19.005 19.000 0.008 0.000 0.831 24 L N -2.410 118.807 121.223 -0.009 0.000 1.581 24 L HA -0.036 4.305 4.340 0.001 0.000 0.585 24 L C -0.439 176.427 176.870 -0.007 0.000 0.999 24 L CA 0.763 55.595 54.840 -0.013 0.000 1.246 24 L CB -1.624 40.429 42.059 -0.009 0.000 2.080 24 L HN 0.420 nan 8.230 nan 0.000 1.066 25 E N 1.879 122.070 120.200 -0.014 0.000 2.876 25 E HA -0.012 4.338 4.350 0.001 0.000 0.286 25 E C 0.454 177.045 176.600 -0.015 0.000 1.128 25 E CA 0.377 56.774 56.400 -0.005 0.000 2.071 25 E CB -0.295 29.410 29.700 0.009 0.000 2.256 25 E HN 0.983 nan 8.360 nan 0.000 1.056 26 S N 3.703 119.386 115.700 -0.029 0.000 3.068 26 S HA -0.140 4.330 4.470 0.001 0.000 0.358 26 S C 1.042 175.616 174.600 -0.044 0.000 1.007 26 S CA 0.523 58.698 58.200 -0.042 0.000 1.853 26 S CB 0.304 63.450 63.200 -0.091 0.000 1.250 26 S HN 0.261 nan 8.310 nan 0.000 0.639 27 Q N 3.334 123.122 119.800 -0.021 0.000 2.480 27 Q HA -0.149 4.191 4.340 0.001 0.000 0.217 27 Q C 0.997 176.983 176.000 -0.023 0.000 0.993 27 Q CA 1.757 57.550 55.803 -0.016 0.000 0.908 27 Q CB -0.837 27.899 28.738 -0.003 0.000 0.927 27 Q HN 0.837 nan 8.270 nan 0.000 0.471 28 T N 0.593 115.124 114.554 -0.038 0.000 4.354 28 T HA 0.239 4.589 4.350 0.001 0.000 0.234 28 T C 0.040 174.666 174.700 -0.124 0.000 0.798 28 T CA 0.293 62.344 62.100 -0.082 0.000 0.885 28 T CB -0.520 68.268 68.868 -0.134 0.000 1.350 28 T HN 0.219 nan 8.240 nan 0.000 0.755 29 I N -1.030 119.495 120.570 -0.075 0.000 3.831 29 I HA 0.541 4.711 4.170 0.001 0.000 0.290 29 I C 0.162 176.253 176.117 -0.042 0.000 1.157 29 I CA -0.942 60.315 61.300 -0.070 0.000 1.331 29 I CB -0.062 37.899 38.000 -0.065 0.000 1.126 29 I HN 0.259 nan 8.210 nan 0.000 0.387 52 L N 1.907 123.137 121.223 0.012 0.000 2.671 52 L HA 0.152 4.492 4.340 0.001 0.000 0.236 52 L C 1.433 178.310 176.870 0.011 0.000 1.178 52 L CA 0.582 55.429 54.840 0.012 0.000 0.829 52 L CB -2.513 39.553 42.059 0.011 0.000 0.956 52 L HN 0.229 nan 8.230 nan 0.000 0.455 53 A N 1.125 123.949 122.820 0.007 0.000 2.505 53 A HA 0.274 4.595 4.320 0.001 0.000 0.271 53 A C 1.252 178.838 177.584 0.004 0.000 1.112 53 A CA 0.056 52.096 52.037 0.005 0.000 0.781 53 A CB -0.262 18.738 19.000 -0.001 0.000 1.059 53 A HN 0.453 nan 8.150 nan 0.000 0.508 54 K N 0.672 121.083 120.400 0.019 0.000 3.548 54 K HA -0.245 4.075 4.320 0.001 0.000 0.310 54 K C 1.123 177.750 176.600 0.045 0.000 1.282 54 K CA 1.423 57.732 56.287 0.037 0.000 1.008 54 K CB -2.396 30.120 32.500 0.026 0.000 1.265 54 K HN 0.601 nan 8.250 nan 0.000 0.430 55 V N 1.289 121.213 119.914 0.018 0.000 2.343 55 V HA -0.240 3.880 4.120 0.001 0.000 0.247 55 V C 2.410 178.545 176.094 0.068 0.000 1.051 55 V CA 2.072 64.381 62.300 0.014 0.000 1.036 55 V CB -0.386 31.440 31.823 0.005 0.000 0.654 55 V HN 0.234 nan 8.190 nan 0.000 0.451 56 I N 0.892 121.497 120.570 0.057 0.000 2.400 56 I HA -0.090 4.080 4.170 0.001 0.000 0.248 56 I C 2.160 178.324 176.117 0.079 0.000 1.109 56 I CA 1.022 62.357 61.300 0.058 0.000 1.425 56 I CB -1.068 36.952 38.000 0.033 0.000 1.094 56 I HN 0.568 nan 8.210 nan 0.000 0.425 57 E N 0.617 120.867 120.200 0.083 0.000 2.651 57 E HA -0.107 4.244 4.350 0.001 0.000 0.236 57 E C -0.323 176.371 176.600 0.156 0.000 1.422 57 E CA 0.177 56.630 56.400 0.088 0.000 1.534 57 E CB -0.424 29.316 29.700 0.066 0.000 1.381 57 E HN 0.488 nan 8.360 nan 0.000 0.435 102 I N 2.236 122.788 120.570 -0.031 0.000 2.368 102 I HA 0.079 4.249 4.170 0.001 0.000 0.238 102 I C 1.058 177.171 176.117 -0.008 0.000 1.076 102 I CA 0.297 61.583 61.300 -0.023 0.000 1.397 102 I CB -1.353 36.638 38.000 -0.014 0.000 1.141 102 I HN 0.245 nan 8.210 nan 0.000 0.430 103 L N 1.938 123.154 121.223 -0.012 0.000 6.221 103 L HA 0.136 4.476 4.340 0.001 0.000 0.342 103 L C 0.352 177.221 176.870 -0.002 0.000 1.548 103 L CA 0.490 55.318 54.840 -0.021 0.000 0.914 103 L CB -2.487 39.550 42.059 -0.036 0.000 1.572 103 L HN 0.421 nan 8.230 nan 0.000 0.303 104 A N 1.189 124.030 122.820 0.035 0.000 3.224 104 A HA 0.721 5.041 4.320 0.001 0.000 0.198 104 A C 1.412 179.075 177.584 0.132 0.000 1.080 104 A CA 0.071 52.151 52.037 0.072 0.000 1.184 104 A CB -0.351 18.677 19.000 0.047 0.000 1.277 104 A HN 1.113 nan 8.150 nan 0.000 0.680 105 A N 1.761 124.613 122.820 0.052 0.000 1.771 105 A HA -0.441 3.880 4.320 0.001 0.000 0.290 105 A C 2.068 179.687 177.584 0.059 0.000 3.024 105 A CA 3.190 55.239 52.037 0.021 0.000 0.911 105 A CB -1.370 17.617 19.000 -0.023 0.000 0.802 105 A HN 1.523 nan 8.150 nan 0.000 0.514 106 N N -1.699 117.032 118.700 0.051 0.000 2.238 106 N HA -0.274 4.467 4.740 0.001 0.000 0.200 106 N C 1.239 176.828 175.510 0.132 0.000 0.968 106 N CA 2.656 55.744 53.050 0.063 0.000 0.922 106 N CB -0.478 38.030 38.487 0.034 0.000 1.059 106 N HN 0.712 nan 8.380 nan 0.000 0.551 107 Y N 1.482 121.774 120.300 -0.013 0.000 2.783 107 Y HA 0.017 4.568 4.550 0.000 0.000 0.196 107 Y C 0.745 176.641 175.900 -0.006 0.000 0.868 107 Y CA 0.565 58.659 58.100 -0.009 0.000 0.862 107 Y CB -1.410 37.044 38.460 -0.011 0.000 1.022 107 Y HN 0.206 nan 8.280 nan 0.000 0.556 108 L N 2.696 123.994 121.223 0.125 0.000 4.610 108 L HA -0.257 4.083 4.340 0.001 0.000 0.572 108 L C -0.387 176.491 176.870 0.014 0.000 1.036 108 L CA 0.929 55.655 54.840 -0.191 0.000 0.476 108 L CB -0.914 40.888 42.059 -0.429 0.000 0.462 108 L HN 0.713 nan 8.230 nan 0.000 1.143 109 N N 4.792 123.485 118.700 -0.012 0.000 2.535 109 N HA 0.209 4.949 4.740 0.001 0.000 0.294 109 N C 0.119 175.639 175.510 0.016 0.000 1.408 109 N CA -0.289 52.772 53.050 0.019 0.000 0.927 109 N CB -0.122 38.371 38.487 0.011 0.000 1.276 109 N HN 0.812 nan 8.380 nan 0.000 0.505 110 I N 1.724 122.304 120.570 0.016 0.000 2.528 110 I HA -0.045 4.126 4.170 0.001 0.000 0.276 110 I C 1.318 177.449 176.117 0.023 0.000 1.056 110 I CA -0.180 61.129 61.300 0.016 0.000 1.858 110 I CB 0.086 38.090 38.000 0.007 0.000 1.448 110 I HN -0.038 nan 8.210 nan 0.000 0.776 111 K N 2.603 123.017 120.400 0.025 0.000 2.037 111 K HA -0.338 3.982 4.320 0.001 0.000 0.229 111 K C 1.732 178.350 176.600 0.030 0.000 1.040 111 K CA 2.911 59.214 56.287 0.026 0.000 0.981 111 K CB -0.570 31.946 32.500 0.026 0.000 0.749 111 K HN 0.741 nan 8.250 nan 0.000 0.451 112 N N -0.044 118.684 118.700 0.048 0.000 2.094 112 N HA -0.234 4.506 4.740 0.001 0.000 0.191 112 N C 1.725 177.266 175.510 0.052 0.000 1.023 112 N CA 1.647 54.738 53.050 0.068 0.000 0.857 112 N CB -0.358 38.197 38.487 0.114 0.000 1.013 112 N HN 0.197 nan 8.380 nan 0.000 0.426 113 L N 0.208 121.437 121.223 0.009 0.000 2.156 113 L HA 0.108 4.448 4.340 0.001 0.000 0.208 113 L C 2.121 178.949 176.870 -0.071 0.000 1.095 113 L CA 1.078 55.855 54.840 -0.105 0.000 0.770 113 L CB -0.517 41.391 42.059 -0.252 0.000 0.914 113 L HN 0.355 nan 8.230 nan 0.000 0.439 114 L N -0.406 120.799 121.223 -0.030 0.000 2.021 114 L HA -0.308 4.032 4.340 0.001 0.000 0.215 114 L C 2.193 179.061 176.870 -0.003 0.000 1.074 114 L CA 1.796 56.629 54.840 -0.012 0.000 0.760 114 L CB -0.711 41.351 42.059 0.005 0.000 0.889 114 L HN 0.381 nan 8.230 nan 0.000 0.433 115 D N -0.535 119.870 120.400 0.008 0.000 2.144 115 D HA -0.180 4.460 4.640 0.001 0.000 0.200 115 D C 2.121 178.431 176.300 0.017 0.000 0.978 115 D CA 0.751 54.761 54.000 0.018 0.000 0.833 115 D CB -0.122 40.695 40.800 0.028 0.000 0.961 115 D HN 0.207 nan 8.370 nan 0.000 0.470 116 L N 1.480 122.709 121.223 0.010 0.000 2.017 116 L HA -0.156 4.185 4.340 0.001 0.000 0.208 116 L C 2.238 179.105 176.870 -0.006 0.000 1.073 116 L CA 2.180 57.026 54.840 0.011 0.000 0.745 116 L CB -1.177 40.873 42.059 -0.014 0.000 0.894 116 L HN 0.123 nan 8.230 nan 0.000 0.432 117 T N -3.112 111.425 114.554 -0.027 0.000 2.851 117 T HA -0.137 4.213 4.350 0.001 0.000 0.262 117 T C 2.145 176.848 174.700 0.006 0.000 1.043 117 T CA 1.093 63.181 62.100 -0.020 0.000 1.140 117 T CB -1.146 67.700 68.868 -0.038 0.000 0.872 117 T HN 0.399 nan 8.240 nan 0.000 0.446 118 C N 1.696 121.002 119.300 0.010 0.000 2.429 118 C HA -0.048 4.412 4.460 0.001 0.000 0.277 118 C C 2.962 177.969 174.990 0.028 0.000 1.262 118 C CA 1.054 60.087 59.018 0.024 0.000 1.733 118 C CB -1.190 26.562 27.740 0.020 0.000 2.010 118 C HN 0.614 nan 8.230 nan 0.000 0.483 119 Q N 1.445 121.260 119.800 0.024 0.000 2.124 119 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 119 Q C 1.950 177.967 176.000 0.030 0.000 0.977 119 Q CA 2.834 58.653 55.803 0.026 0.000 0.850 119 Q CB -0.645 28.108 28.738 0.025 0.000 0.901 119 Q HN 0.694 nan 8.270 nan 0.000 0.429 120 T N -0.785 113.786 114.554 0.028 0.000 2.896 120 T HA -0.019 4.331 4.350 0.001 0.000 0.263 120 T C 1.886 176.610 174.700 0.041 0.000 1.050 120 T CA 0.957 63.075 62.100 0.029 0.000 1.140 120 T CB -0.468 68.413 68.868 0.021 0.000 0.877 120 T HN 0.082 nan 8.240 nan 0.000 0.457 121 V N 2.425 122.368 119.914 0.049 0.000 2.233 121 V HA -0.224 3.897 4.120 0.001 0.000 0.247 121 V C 3.089 179.239 176.094 0.093 0.000 1.050 121 V CA 1.845 64.198 62.300 0.087 0.000 1.010 121 V CB -1.472 30.416 31.823 0.108 0.000 0.637 121 V HN 0.573 nan 8.190 nan 0.000 0.444 122 A N -0.356 122.503 122.820 0.065 0.000 2.054 122 A HA -0.338 3.982 4.320 0.001 0.000 0.223 122 A C 1.964 179.575 177.584 0.045 0.000 1.169 122 A CA 2.347 54.412 52.037 0.047 0.000 0.655 122 A CB -0.652 18.367 19.000 0.031 0.000 0.812 122 A HN 0.682 nan 8.150 nan 0.000 0.462 123 D N -0.799 119.629 120.400 0.047 0.000 2.137 123 D HA -0.079 4.561 4.640 0.001 0.000 0.202 123 D C 1.863 178.194 176.300 0.051 0.000 0.970 123 D CA 0.942 54.967 54.000 0.041 0.000 0.837 123 D CB -0.296 40.525 40.800 0.035 0.000 0.981 123 D HN 0.306 nan 8.370 nan 0.000 0.475 124 M N 0.501 120.144 119.600 0.071 0.000 2.254 124 M HA -0.214 4.266 4.480 0.001 0.000 0.252 124 M C 2.036 178.392 176.300 0.094 0.000 1.094 124 M CA 1.319 56.679 55.300 0.100 0.000 1.053 124 M CB -0.559 32.139 32.600 0.164 0.000 1.371 124 M HN 0.140 nan 8.290 nan 0.000 0.405 125 I N -1.529 119.081 120.570 0.066 0.000 3.136 125 I HA -0.028 4.142 4.170 0.001 0.000 0.262 125 I C 0.686 176.816 176.117 0.022 0.000 1.132 125 I CA -0.153 61.167 61.300 0.033 0.000 1.450 125 I CB -0.071 37.931 38.000 0.003 0.000 1.315 125 I HN 0.023 nan 8.210 nan 0.000 0.460 126 K N 2.378 122.791 120.400 0.022 0.000 2.513 126 K HA -0.044 4.277 4.320 0.001 0.000 0.275 126 K C 0.929 177.540 176.600 0.018 0.000 1.025 126 K CA 1.101 57.398 56.287 0.017 0.000 1.125 126 K CB -0.295 32.216 32.500 0.019 0.000 0.843 126 K HN 0.591 nan 8.250 nan 0.000 0.486 127 G N 2.489 111.297 108.800 0.014 0.000 2.160 127 G HA2 -0.292 3.669 3.960 0.001 0.000 0.251 127 G HA3 -0.292 3.669 3.960 0.001 0.000 0.251 127 G C -0.297 174.612 174.900 0.016 0.000 1.008 127 G CA 0.156 45.265 45.100 0.015 0.000 0.724 127 G HN 0.525 nan 8.290 nan 0.000 0.514 128 K N 1.093 121.502 120.400 0.014 0.000 2.221 128 K HA 0.511 4.831 4.320 0.001 0.000 0.258 128 K C 1.005 177.610 176.600 0.007 0.000 0.944 128 K CA -0.050 56.246 56.287 0.015 0.000 0.823 128 K CB 1.574 34.086 32.500 0.021 0.000 1.113 128 K HN 0.362 nan 8.250 nan 0.000 0.431 129 T N -0.763 113.796 114.554 0.009 0.000 2.791 129 T HA 0.050 4.401 4.350 0.001 0.000 0.323 129 T C -1.386 173.313 174.700 -0.002 0.000 1.082 129 T CA -1.014 61.088 62.100 0.004 0.000 1.084 129 T CB 0.231 69.103 68.868 0.006 0.000 0.992 129 T HN 0.320 nan 8.240 nan 0.000 0.547 130 P HA -0.067 nan 4.420 nan 0.000 0.219 130 P C 1.363 178.665 177.300 0.002 0.000 1.150 130 P CA 1.058 64.153 63.100 -0.009 0.000 0.814 130 P CB 0.138 31.831 31.700 -0.012 0.000 0.787 131 E N 1.392 121.597 120.200 0.009 0.000 2.015 131 E HA -0.197 4.153 4.350 0.001 0.000 0.191 131 E C 2.076 178.691 176.600 0.025 0.000 0.991 131 E CA 1.545 57.957 56.400 0.019 0.000 0.802 131 E CB -1.037 28.674 29.700 0.017 0.000 0.759 131 E HN 0.173 nan 8.360 nan 0.000 0.447 132 E N -0.271 119.943 120.200 0.023 0.000 2.169 132 E HA -0.240 4.111 4.350 0.001 0.000 0.202 132 E C 2.194 178.822 176.600 0.047 0.000 1.016 132 E CA 1.577 57.996 56.400 0.033 0.000 0.817 132 E CB -0.282 29.435 29.700 0.028 0.000 0.736 132 E HN 0.363 nan 8.360 nan 0.000 0.462 133 I N 0.651 121.237 120.570 0.027 0.000 2.193 133 I HA -0.269 3.901 4.170 0.001 0.000 0.240 133 I C 2.603 178.746 176.117 0.044 0.000 1.084 133 I CA 1.355 62.664 61.300 0.015 0.000 1.365 133 I CB -0.206 37.744 38.000 -0.082 0.000 1.064 133 I HN 0.070 nan 8.210 nan 0.000 0.410 134 R N -0.024 120.487 120.500 0.018 0.000 2.148 134 R HA -0.062 4.278 4.340 0.001 0.000 0.227 134 R C 1.977 178.335 176.300 0.096 0.000 1.103 134 R CA 1.456 57.582 56.100 0.043 0.000 0.983 134 R CB -1.292 29.022 30.300 0.023 0.000 0.874 134 R HN 0.142 nan 8.270 nan 0.000 0.451 135 T N 1.625 116.226 114.554 0.080 0.000 2.486 135 T HA -0.231 4.120 4.350 0.001 0.000 0.257 135 T C 1.827 176.599 174.700 0.121 0.000 1.175 135 T CA 2.887 65.035 62.100 0.080 0.000 1.207 135 T CB -0.631 68.273 68.868 0.059 0.000 0.864 135 T HN 0.680 nan 8.240 nan 0.000 0.405 136 T N -0.588 114.056 114.554 0.150 0.000 3.139 136 T HA 0.088 4.439 4.350 0.001 0.000 0.267 136 T C 0.831 175.682 174.700 0.253 0.000 1.164 136 T CA 0.481 62.682 62.100 0.168 0.000 1.075 136 T CB -0.652 68.303 68.868 0.146 0.000 0.904 136 T HN 0.308 nan 8.240 nan 0.000 0.540 137 F N 0.645 120.598 119.950 0.004 0.000 2.982 137 F HA 0.531 5.058 4.527 0.000 0.000 0.227 137 F C 1.267 177.066 175.800 -0.000 0.000 1.432 137 F CA -1.494 56.507 58.000 0.001 0.000 0.946 137 F CB 0.755 39.756 39.000 0.001 0.000 1.994 137 F HN -0.046 nan 8.300 nan 0.000 0.462 138 N N -0.177 118.673 118.700 0.250 0.000 2.547 138 N HA 0.299 5.039 4.740 0.001 0.000 0.285 138 N C -1.588 173.990 175.510 0.113 0.000 1.600 138 N CA 0.046 53.172 53.050 0.127 0.000 0.872 138 N CB 0.088 38.612 38.487 0.061 0.000 1.412 138 N HN 0.202 nan 8.380 nan 0.000 0.489 139 I N 1.958 122.608 120.570 0.134 0.000 2.337 139 I HA 0.159 4.329 4.170 0.001 0.000 0.291 139 I C 0.284 176.429 176.117 0.046 0.000 1.046 139 I CA -0.478 60.859 61.300 0.062 0.000 1.324 139 I CB 0.685 38.697 38.000 0.020 0.000 1.409 139 I HN 0.069 nan 8.210 nan 0.000 0.494 140 K N 5.056 125.474 120.400 0.030 0.000 2.174 140 K HA 0.296 4.616 4.320 0.001 0.000 0.275 140 K C 0.077 176.686 176.600 0.014 0.000 1.015 140 K CA -0.865 55.436 56.287 0.025 0.000 0.933 140 K CB 0.706 33.217 32.500 0.019 0.000 1.025 140 K HN 0.383 nan 8.250 nan 0.000 0.463 141 N N 2.797 121.517 118.700 0.032 0.000 2.225 141 N HA -0.142 4.598 4.740 0.001 0.000 0.257 141 N C -0.633 174.879 175.510 0.004 0.000 1.252 141 N CA 0.671 53.750 53.050 0.049 0.000 0.833 141 N CB 0.348 38.885 38.487 0.085 0.000 1.068 141 N HN 0.890 nan 8.380 nan 0.000 0.468 142 D N 2.848 123.212 120.400 -0.060 0.000 2.895 142 D HA 0.084 4.725 4.640 0.001 0.000 0.350 142 D C -0.672 175.525 176.300 -0.171 0.000 1.389 142 D CA -0.240 53.694 54.000 -0.110 0.000 0.812 142 D CB -0.970 39.739 40.800 -0.152 0.000 1.164 142 D HN 0.213 nan 8.370 nan 0.000 0.455 143 F N 2.052 121.993 119.950 -0.016 0.000 2.402 143 F HA 0.231 4.758 4.527 0.001 0.000 0.355 143 F C 0.690 176.480 175.800 -0.017 0.000 1.123 143 F CA -0.796 57.194 58.000 -0.018 0.000 1.021 143 F CB 1.908 40.896 39.000 -0.021 0.000 1.160 143 F HN -0.166 nan 8.300 nan 0.000 0.451 144 T N 2.702 117.377 114.554 0.201 0.000 2.729 144 T HA 0.209 4.559 4.350 0.001 0.000 0.296 144 T C -1.908 172.845 174.700 0.089 0.000 0.928 144 T CA -2.074 60.090 62.100 0.107 0.000 1.045 144 T CB 1.276 70.182 68.868 0.063 0.000 0.902 144 T HN 0.263 nan 8.240 nan 0.000 0.500 145 P HA -0.318 nan 4.420 nan 0.000 0.229 145 P C 1.655 178.946 177.300 -0.014 0.000 1.152 145 P CA 1.498 64.601 63.100 0.005 0.000 0.915 145 P CB 0.098 31.799 31.700 0.001 0.000 0.784 146 E N -0.213 119.988 120.200 0.002 0.000 2.113 146 E HA -0.255 4.096 4.350 0.001 0.000 0.210 146 E C 1.811 178.400 176.600 -0.018 0.000 1.040 146 E CA 1.847 58.243 56.400 -0.007 0.000 0.847 146 E CB -0.713 28.993 29.700 0.010 0.000 0.755 146 E HN 0.561 nan 8.360 nan 0.000 0.459 147 E N 0.361 120.573 120.200 0.019 0.000 2.099 147 E HA -0.054 4.296 4.350 0.001 0.000 0.191 147 E C 2.125 178.636 176.600 -0.148 0.000 0.962 147 E CA 0.570 56.981 56.400 0.017 0.000 0.826 147 E CB -0.155 29.664 29.700 0.198 0.000 0.788 147 E HN 0.271 nan 8.360 nan 0.000 0.461 148 E N 1.741 121.827 120.200 -0.189 0.000 2.114 148 E HA -0.318 4.032 4.350 0.001 0.000 0.199 148 E C 2.000 178.423 176.600 -0.295 0.000 1.008 148 E CA 1.948 58.091 56.400 -0.429 0.000 0.810 148 E CB 0.004 29.564 29.700 -0.234 0.000 0.739 148 E HN 0.421 nan 8.360 nan 0.000 0.456 149 E N 0.132 120.225 120.200 -0.180 0.000 2.107 149 E HA -0.211 4.139 4.350 0.001 0.000 0.191 149 E C 2.144 178.626 176.600 -0.197 0.000 0.982 149 E CA 1.214 57.515 56.400 -0.166 0.000 0.809 149 E CB -0.285 29.342 29.700 -0.122 0.000 0.756 149 E HN 0.317 nan 8.360 nan 0.000 0.459 150 E N 0.705 120.799 120.200 -0.176 0.000 2.208 150 E HA -0.109 4.241 4.350 0.001 0.000 0.193 150 E C 2.058 178.554 176.600 -0.172 0.000 0.988 150 E CA 0.811 57.108 56.400 -0.173 0.000 0.828 150 E CB 0.269 29.902 29.700 -0.112 0.000 0.763 150 E HN 0.231 nan 8.360 nan 0.000 0.478 151 V N 0.964 120.765 119.914 -0.189 0.000 2.270 151 V HA -0.217 3.904 4.120 0.001 0.000 0.245 151 V C 2.575 178.580 176.094 -0.150 0.000 1.043 151 V CA 1.859 64.060 62.300 -0.165 0.000 1.014 151 V CB -0.499 31.165 31.823 -0.265 0.000 0.645 151 V HN 0.235 nan 8.190 nan 0.000 0.447 152 R N -0.337 120.047 120.500 -0.193 0.000 2.139 152 R HA -0.224 4.116 4.340 0.001 0.000 0.243 152 R C 2.443 178.644 176.300 -0.166 0.000 1.145 152 R CA 1.894 57.905 56.100 -0.147 0.000 0.976 152 R CB -0.183 30.030 30.300 -0.145 0.000 0.866 152 R HN 0.417 nan 8.270 nan 0.000 0.449 153 R N 0.491 120.820 120.500 -0.285 0.000 2.061 153 R HA -0.127 4.214 4.340 0.001 0.000 0.230 153 R C 2.044 178.125 176.300 -0.365 0.000 1.140 153 R CA 1.824 57.601 56.100 -0.537 0.000 0.940 153 R CB -0.174 29.679 30.300 -0.746 0.000 0.839 153 R HN 0.241 nan 8.270 nan 0.000 0.429 154 E N 0.038 120.123 120.200 -0.191 0.000 2.048 154 E HA -0.280 4.070 4.350 0.001 0.000 0.202 154 E C 1.739 178.387 176.600 0.081 0.000 1.021 154 E CA 1.905 58.288 56.400 -0.029 0.000 0.825 154 E CB -0.113 29.661 29.700 0.124 0.000 0.756 154 E HN 0.309 nan 8.360 nan 0.000 0.454 155 N N 0.434 119.252 118.700 0.197 0.000 2.064 155 N HA -0.244 4.496 4.740 0.001 0.000 0.200 155 N C 1.816 177.436 175.510 0.183 0.000 1.028 155 N CA 1.793 55.003 53.050 0.267 0.000 0.880 155 N CB -0.407 38.147 38.487 0.111 0.000 1.062 155 N HN 0.259 nan 8.380 nan 0.000 0.454 156 Q N -1.883 117.993 119.800 0.128 0.000 2.137 156 Q HA -0.027 4.313 4.340 0.001 0.000 0.198 156 Q C 1.653 177.815 176.000 0.271 0.000 0.960 156 Q CA 0.762 56.678 55.803 0.187 0.000 0.847 156 Q CB -0.033 28.837 28.738 0.219 0.000 0.915 156 Q HN 0.464 nan 8.270 nan 0.000 0.448 157 W N -0.650 120.590 121.300 -0.101 0.000 2.523 157 W HA 0.186 4.846 4.660 0.001 0.000 0.278 157 W C 1.890 178.287 176.519 -0.203 0.000 1.236 157 W CA 0.796 58.065 57.345 -0.126 0.000 1.306 157 W CB -0.155 29.236 29.460 -0.115 0.000 1.101 157 W HN 0.104 nan 8.180 nan 0.000 0.577 158 A N -2.504 120.241 122.820 -0.125 0.000 2.127 158 A HA 0.251 4.571 4.320 0.001 0.000 0.204 158 A C 1.079 178.247 177.584 -0.694 0.000 1.243 158 A CA 0.345 52.059 52.037 -0.538 0.000 0.887 158 A CB -0.496 17.925 19.000 -0.965 0.000 0.933 158 A HN 0.123 nan 8.150 nan 0.000 0.479 159 F N 0.200 120.189 119.950 0.066 0.000 2.683 159 F HA 0.393 4.921 4.527 0.000 0.000 0.306 159 F C 0.733 176.553 175.800 0.035 0.000 1.102 159 F CA -0.109 57.914 58.000 0.040 0.000 1.244 159 F CB 0.609 39.625 39.000 0.027 0.000 1.029 159 F HN 0.094 nan 8.300 nan 0.000 0.545 160 E N 0.000 120.273 120.200 0.122 0.000 2.725 160 E HA 0.000 4.350 4.350 0.001 0.000 0.291 160 E CA 0.000 56.456 56.400 0.093 0.000 0.976 160 E CB 0.000 29.752 29.700 0.086 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440