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 3ldt_1_A DATA FIRST_RESID 92 DATA SEQUENCE GLVASIYRDS KRKIIRDLQK QDIQYVEYGD TRTLIIPTDK YFXXSSPRLN DATA SEQUENCE EICYPGLNNV IRLLNFYPQS TIYVAGFTDN VGSRXXKRKL SQAQAETXXT DATA SEQUENCE FLWANGIAAK RLKAEGYGDK NAISDNAIIH GSAQNRRIEI QWFTSEG 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 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 92 G C 0.000 174.926 174.900 0.043 0.000 0.946 92 G CA 0.000 45.127 45.100 0.044 0.000 0.502 93 L N -0.365 120.885 121.223 0.045 0.000 2.027 93 L HA -0.176 4.164 4.340 0.000 0.000 0.497 93 L C 0.688 177.582 176.870 0.040 0.000 0.792 93 L CA 1.360 56.219 54.840 0.032 0.000 3.317 93 L CB -1.298 40.774 42.059 0.022 0.000 0.647 93 L HN 0.716 nan 8.230 nan 0.000 0.798 94 V N 1.307 121.259 119.914 0.064 0.000 3.563 94 V HA 0.301 4.421 4.120 0.000 0.000 0.299 94 V C 1.700 177.947 176.094 0.254 0.000 1.290 94 V CA 1.141 63.504 62.300 0.104 0.000 1.201 94 V CB 0.182 32.071 31.823 0.110 0.000 1.045 94 V HN 0.590 nan 8.190 nan 0.000 0.425 95 A N -1.186 121.740 122.820 0.177 0.000 2.340 95 A HA 0.152 4.472 4.320 0.000 0.000 0.213 95 A C 2.055 179.732 177.584 0.155 0.000 1.299 95 A CA 0.911 53.065 52.037 0.195 0.000 0.994 95 A CB 0.224 19.293 19.000 0.114 0.000 1.132 95 A HN 0.354 nan 8.150 nan 0.000 0.519 96 S N 0.150 115.912 115.700 0.103 0.000 2.362 96 S HA -0.005 4.465 4.470 0.000 0.000 0.221 96 S C 1.875 176.513 174.600 0.064 0.000 1.032 96 S CA 1.276 59.518 58.200 0.069 0.000 0.973 96 S CB -0.397 62.827 63.200 0.040 0.000 0.849 96 S HN 0.438 nan 8.310 nan 0.000 0.465 97 I N 0.159 120.747 120.570 0.030 0.000 2.252 97 I HA -0.132 4.038 4.170 0.000 0.000 0.245 97 I C 2.106 178.225 176.117 0.002 0.000 1.102 97 I CA 1.260 62.539 61.300 -0.035 0.000 1.385 97 I CB -0.476 37.437 38.000 -0.145 0.000 1.064 97 I HN 0.315 nan 8.210 nan 0.000 0.414 98 Y N 1.249 121.609 120.300 0.100 0.000 2.114 98 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 98 Y C 2.812 178.859 175.900 0.246 0.000 1.143 98 Y CA 1.511 59.744 58.100 0.221 0.000 1.135 98 Y CB -0.516 38.069 38.460 0.207 0.000 0.980 98 Y HN -0.009 nan 8.280 nan 0.000 0.499 99 R N -0.112 120.558 120.500 0.283 0.000 2.091 99 R HA -0.214 4.126 4.340 0.000 0.000 0.238 99 R C 2.085 178.431 176.300 0.075 0.000 1.136 99 R CA 1.703 57.879 56.100 0.126 0.000 0.959 99 R CB -0.646 29.707 30.300 0.088 0.000 0.856 99 R HN 0.472 nan 8.270 nan 0.000 0.437 100 D N 0.133 120.583 120.400 0.083 0.000 2.117 100 D HA -0.110 4.530 4.640 0.000 0.000 0.197 100 D C 1.471 177.807 176.300 0.060 0.000 0.987 100 D CA 1.231 55.263 54.000 0.053 0.000 0.829 100 D CB 0.224 41.048 40.800 0.039 0.000 0.961 100 D HN 0.061 nan 8.370 nan 0.000 0.460 101 S N 0.375 116.140 115.700 0.108 0.000 2.356 101 S HA -0.150 4.320 4.470 0.000 0.000 0.223 101 S C 1.876 176.556 174.600 0.134 0.000 1.032 101 S CA 0.961 59.247 58.200 0.144 0.000 1.005 101 S CB -0.145 63.184 63.200 0.214 0.000 0.867 101 S HN 0.297 nan 8.310 nan 0.000 0.449 102 K N 1.185 121.619 120.400 0.057 0.000 2.032 102 K HA -0.078 4.242 4.320 0.000 0.000 0.209 102 K C 2.318 178.832 176.600 -0.144 0.000 1.048 102 K CA 1.140 57.245 56.287 -0.304 0.000 0.927 102 K CB -0.070 31.934 32.500 -0.827 0.000 0.712 102 K HN 0.179 nan 8.250 nan 0.000 0.441 103 R N 0.369 120.830 120.500 -0.065 0.000 2.096 103 R HA -0.121 4.219 4.340 0.000 0.000 0.235 103 R C 2.230 178.529 176.300 -0.001 0.000 1.127 103 R CA 1.663 57.751 56.100 -0.020 0.000 0.968 103 R CB -0.087 30.216 30.300 0.005 0.000 0.861 103 R HN 0.197 nan 8.270 nan 0.000 0.440 104 K N 0.334 120.741 120.400 0.012 0.000 2.103 104 K HA -0.022 4.298 4.320 0.000 0.000 0.204 104 K C 2.066 178.680 176.600 0.024 0.000 1.052 104 K CA 0.963 57.265 56.287 0.024 0.000 0.945 104 K CB -0.036 32.484 32.500 0.033 0.000 0.722 104 K HN 0.112 nan 8.250 nan 0.000 0.443 105 I N 1.300 121.884 120.570 0.022 0.000 2.163 105 I HA -0.306 3.864 4.170 0.000 0.000 0.243 105 I C 2.218 178.326 176.117 -0.016 0.000 1.085 105 I CA 1.381 62.694 61.300 0.021 0.000 1.347 105 I CB -0.303 37.724 38.000 0.044 0.000 1.044 105 I HN 0.118 nan 8.210 nan 0.000 0.408 106 I N 0.281 120.816 120.570 -0.057 0.000 2.208 106 I HA -0.315 3.855 4.170 0.000 0.000 0.245 106 I C 2.747 178.875 176.117 0.017 0.000 1.097 106 I CA 1.224 62.489 61.300 -0.058 0.000 1.363 106 I CB -0.430 37.545 38.000 -0.041 0.000 1.051 106 I HN 0.215 nan 8.210 nan 0.000 0.413 107 R N 1.495 122.011 120.500 0.026 0.000 2.081 107 R HA -0.169 4.171 4.340 0.000 0.000 0.235 107 R C 1.704 178.031 176.300 0.045 0.000 1.131 107 R CA 1.810 57.935 56.100 0.041 0.000 0.960 107 R CB -0.606 29.716 30.300 0.036 0.000 0.856 107 R HN 0.279 nan 8.270 nan 0.000 0.436 108 D N 0.077 120.502 120.400 0.041 0.000 2.144 108 D HA -0.112 4.529 4.640 0.000 0.000 0.200 108 D C 1.938 178.275 176.300 0.062 0.000 0.978 108 D CA 1.166 55.197 54.000 0.051 0.000 0.833 108 D CB -0.169 40.661 40.800 0.052 0.000 0.961 108 D HN 0.238 nan 8.370 nan 0.000 0.470 109 L N 0.565 121.818 121.223 0.049 0.000 2.042 109 L HA -0.222 4.118 4.340 0.000 0.000 0.210 109 L C 2.627 179.542 176.870 0.075 0.000 1.076 109 L CA 1.200 56.072 54.840 0.053 0.000 0.749 109 L CB -0.392 41.680 42.059 0.021 0.000 0.893 109 L HN 0.075 nan 8.230 nan 0.000 0.432 110 Q N 0.535 120.379 119.800 0.074 0.000 2.061 110 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 110 Q C 2.116 178.166 176.000 0.084 0.000 0.984 110 Q CA 1.743 57.597 55.803 0.084 0.000 0.846 110 Q CB 0.075 28.860 28.738 0.079 0.000 0.902 110 Q HN 0.439 nan 8.270 nan 0.000 0.421 111 K N -0.111 120.334 120.400 0.075 0.000 2.211 111 K HA -0.137 4.183 4.320 0.000 0.000 0.203 111 K C 1.575 178.230 176.600 0.091 0.000 1.050 111 K CA 1.053 57.384 56.287 0.073 0.000 0.945 111 K CB 0.080 32.617 32.500 0.062 0.000 0.732 111 K HN 0.333 nan 8.250 nan 0.000 0.451 112 Q N 0.688 120.557 119.800 0.115 0.000 2.247 112 Q HA -0.013 4.327 4.340 0.000 0.000 0.205 112 Q C -0.822 175.306 176.000 0.214 0.000 0.896 112 Q CA -0.052 55.852 55.803 0.168 0.000 0.950 112 Q CB 0.456 29.312 28.738 0.197 0.000 1.054 112 Q HN 0.156 nan 8.270 nan 0.000 0.482 113 D N -0.085 120.408 120.400 0.155 0.000 2.945 113 D HA -0.189 4.451 4.640 0.000 0.000 0.225 113 D C -0.734 175.664 176.300 0.163 0.000 1.158 113 D CA 0.972 55.068 54.000 0.159 0.000 0.805 113 D CB -1.217 39.680 40.800 0.162 0.000 1.098 113 D HN 0.378 nan 8.370 nan 0.000 0.426 114 I N 0.972 121.612 120.570 0.117 0.000 2.389 114 I HA 0.146 4.316 4.170 0.000 0.000 0.288 114 I C 0.588 176.754 176.117 0.081 0.000 0.999 114 I CA -0.643 60.692 61.300 0.058 0.000 1.129 114 I CB 1.399 39.381 38.000 -0.030 0.000 1.288 114 I HN -0.237 nan 8.210 nan 0.000 0.444 115 Q N 5.108 124.955 119.800 0.079 0.000 2.235 115 Q HA 0.336 4.677 4.340 0.000 0.000 0.250 115 Q C -1.342 174.749 176.000 0.152 0.000 0.909 115 Q CA -0.564 55.297 55.803 0.096 0.000 0.910 115 Q CB 2.120 30.882 28.738 0.040 0.000 1.223 115 Q HN 0.446 nan 8.270 nan 0.000 0.432 116 Y N 1.832 122.129 120.300 -0.004 0.000 2.328 116 Y HA 0.401 4.951 4.550 0.000 0.000 0.333 116 Y C -1.306 174.563 175.900 -0.052 0.000 0.958 116 Y CA -1.068 57.016 58.100 -0.027 0.000 1.167 116 Y CB 1.013 39.472 38.460 -0.002 0.000 1.151 116 Y HN 0.376 nan 8.280 nan 0.000 0.470 117 V N 6.547 126.239 119.914 -0.370 0.000 2.417 117 V HA 0.450 4.570 4.120 0.000 0.000 0.291 117 V C -0.794 174.960 176.094 -0.567 0.000 1.024 117 V CA -0.837 61.273 62.300 -0.317 0.000 0.861 117 V CB 1.521 33.284 31.823 -0.100 0.000 0.985 117 V HN 0.719 nan 8.190 nan 0.000 0.436 118 E N 4.826 124.781 120.200 -0.407 0.000 2.222 118 E HA 0.731 5.081 4.350 0.000 0.000 0.267 118 E C -1.748 174.767 176.600 -0.141 0.000 0.884 118 E CA -0.749 55.365 56.400 -0.476 0.000 0.764 118 E CB 2.514 31.954 29.700 -0.433 0.000 1.169 118 E HN 0.779 nan 8.360 nan 0.000 0.413 119 Y N -0.211 119.936 120.300 -0.254 0.000 2.357 119 Y HA 0.496 5.046 4.550 0.000 0.000 0.319 119 Y C 0.293 176.116 175.900 -0.128 0.000 1.225 119 Y CA -0.554 57.449 58.100 -0.162 0.000 1.095 119 Y CB 0.478 38.850 38.460 -0.146 0.000 1.302 119 Y HN 0.765 nan 8.280 nan 0.000 0.429 120 G N 2.474 111.271 108.800 -0.006 0.000 2.583 120 G HA2 -0.323 3.637 3.960 0.000 0.000 0.292 120 G HA3 -0.323 3.637 3.960 0.000 0.000 0.292 120 G C 0.038 174.876 174.900 -0.102 0.000 1.203 120 G CA 0.859 45.946 45.100 -0.021 0.000 0.987 120 G HN 0.776 nan 8.290 nan 0.000 0.554 121 D N 1.326 121.683 120.400 -0.071 0.000 2.342 121 D HA 0.257 4.897 4.640 0.000 0.000 0.221 121 D C 0.793 176.981 176.300 -0.187 0.000 1.101 121 D CA 0.838 54.801 54.000 -0.062 0.000 0.837 121 D CB 0.170 41.005 40.800 0.059 0.000 0.938 121 D HN 0.351 nan 8.370 nan 0.000 0.508 122 T N 1.539 115.825 114.554 -0.447 0.000 2.799 122 T HA 0.418 4.768 4.350 0.000 0.000 0.286 122 T C 0.368 174.383 174.700 -1.141 0.000 0.973 122 T CA -0.641 60.932 62.100 -0.877 0.000 1.035 122 T CB 1.752 69.980 68.868 -1.068 0.000 0.932 122 T HN -0.190 nan 8.240 nan 0.000 0.469 123 R N 2.085 121.807 120.500 -1.296 0.000 2.561 123 R HA 0.661 5.001 4.340 0.000 0.000 0.297 123 R C -0.904 174.614 176.300 -1.303 0.000 0.969 123 R CA -0.692 54.536 56.100 -1.453 0.000 0.879 123 R CB 1.984 31.111 30.300 -1.956 0.000 1.178 123 R HN 0.598 nan 8.270 nan 0.000 0.445 124 T N 2.973 117.002 114.554 -0.875 0.000 2.971 124 T HA 0.471 4.821 4.350 0.000 0.000 0.304 124 T C -0.304 174.341 174.700 -0.092 0.000 1.038 124 T CA -0.582 61.276 62.100 -0.404 0.000 1.007 124 T CB 1.734 70.452 68.868 -0.250 0.000 1.055 124 T HN 0.225 nan 8.240 nan 0.000 0.451 125 L N 3.553 124.850 121.223 0.123 0.000 2.317 125 L HA 0.634 4.974 4.340 0.000 0.000 0.281 125 L C -0.599 176.324 176.870 0.087 0.000 1.024 125 L CA -0.901 54.061 54.840 0.203 0.000 0.810 125 L CB 1.337 43.569 42.059 0.287 0.000 1.240 125 L HN 0.542 nan 8.230 nan 0.000 0.427 126 I N 4.860 125.461 120.570 0.052 0.000 2.382 126 I HA 0.368 4.538 4.170 0.000 0.000 0.285 126 I C -0.510 175.611 176.117 0.006 0.000 1.007 126 I CA -0.273 61.033 61.300 0.011 0.000 1.142 126 I CB 1.602 39.587 38.000 -0.024 0.000 1.289 126 I HN 0.422 nan 8.210 nan 0.000 0.453 127 I N 8.533 129.099 120.570 -0.008 0.000 2.330 127 I HA 0.302 4.472 4.170 0.000 0.000 0.289 127 I C -2.163 173.976 176.117 0.037 0.000 1.001 127 I CA -1.999 59.278 61.300 -0.038 0.000 1.193 127 I CB 1.494 39.413 38.000 -0.135 0.000 1.345 127 I HN 0.269 nan 8.210 nan 0.000 0.461 128 P HA 0.061 nan 4.420 nan 0.000 0.275 128 P C 0.520 177.909 177.300 0.148 0.000 1.276 128 P CA -0.053 63.123 63.100 0.127 0.000 0.782 128 P CB 0.995 32.776 31.700 0.136 0.000 0.851 129 T N 1.615 116.222 114.554 0.088 0.000 2.977 129 T HA -0.085 4.265 4.350 0.000 0.000 0.271 129 T C 1.008 175.744 174.700 0.059 0.000 1.105 129 T CA 1.347 63.474 62.100 0.045 0.000 1.116 129 T CB -0.321 68.552 68.868 0.008 0.000 0.878 129 T HN 0.394 nan 8.240 nan 0.000 0.509 130 D N 0.569 121.019 120.400 0.083 0.000 2.277 130 D HA 0.026 4.666 4.640 0.000 0.000 0.208 130 D C 2.141 178.481 176.300 0.067 0.000 0.962 130 D CA 0.706 54.767 54.000 0.103 0.000 0.865 130 D CB 0.145 40.995 40.800 0.084 0.000 0.939 130 D HN 0.273 nan 8.370 nan 0.000 0.510 131 K N -0.325 120.068 120.400 -0.012 0.000 2.276 131 K HA 0.039 4.359 4.320 0.000 0.000 0.198 131 K C 0.138 176.439 176.600 -0.499 0.000 1.052 131 K CA 0.305 56.463 56.287 -0.215 0.000 0.984 131 K CB 0.272 32.593 32.500 -0.299 0.000 0.836 131 K HN 0.202 nan 8.250 nan 0.000 0.490 132 Y N 0.735 120.906 120.300 -0.216 0.000 2.944 132 Y HA 0.210 4.760 4.550 0.000 0.000 0.335 132 Y C 0.280 176.036 175.900 -0.240 0.000 1.075 132 Y CA -1.237 56.550 58.100 -0.522 0.000 1.240 132 Y CB -0.166 37.988 38.460 -0.511 0.000 1.167 132 Y HN -0.138 nan 8.280 nan 0.000 0.555 137 S N 3.238 119.018 115.700 0.133 0.000 2.481 137 S HA 0.530 5.000 4.470 0.000 0.000 0.276 137 S C -1.946 172.763 174.600 0.181 0.000 1.247 137 S CA -0.755 57.524 58.200 0.132 0.000 1.053 137 S CB 0.825 64.081 63.200 0.093 0.000 0.925 137 S HN 0.154 nan 8.310 nan 0.000 0.491 138 P HA -0.092 nan 4.420 nan 0.000 0.219 138 P C 1.554 179.010 177.300 0.259 0.000 1.146 138 P CA 0.799 64.100 63.100 0.334 0.000 0.808 138 P CB 0.120 31.926 31.700 0.177 0.000 0.779 139 R N -0.330 120.256 120.500 0.144 0.000 2.075 139 R HA -0.083 4.257 4.340 0.000 0.000 0.232 139 R C 2.237 178.596 176.300 0.099 0.000 1.126 139 R CA 1.053 57.212 56.100 0.098 0.000 0.963 139 R CB -1.005 29.328 30.300 0.055 0.000 0.858 139 R HN 0.163 nan 8.270 nan 0.000 0.435 140 L N 1.017 122.296 121.223 0.092 0.000 2.046 140 L HA -0.217 4.123 4.340 0.000 0.000 0.208 140 L C 1.534 178.432 176.870 0.045 0.000 1.077 140 L CA 1.670 56.538 54.840 0.048 0.000 0.747 140 L CB -0.356 41.730 42.059 0.045 0.000 0.896 140 L HN 0.260 nan 8.230 nan 0.000 0.432 141 N N -0.216 118.573 118.700 0.148 0.000 2.142 141 N HA -0.173 4.567 4.740 0.000 0.000 0.186 141 N C 1.755 177.429 175.510 0.273 0.000 1.023 141 N CA 1.226 54.412 53.050 0.227 0.000 0.852 141 N CB -0.259 38.285 38.487 0.095 0.000 0.998 141 N HN 0.412 nan 8.380 nan 0.000 0.424 142 E N 1.150 121.539 120.200 0.315 0.000 2.051 142 E HA -0.047 4.303 4.350 0.000 0.000 0.192 142 E C 2.220 178.912 176.600 0.153 0.000 0.991 142 E CA 0.519 57.081 56.400 0.271 0.000 0.799 142 E CB -0.200 29.620 29.700 0.201 0.000 0.748 142 E HN 0.406 nan 8.360 nan 0.000 0.449 143 I N 0.137 120.763 120.570 0.094 0.000 2.252 143 I HA -0.265 3.905 4.170 0.000 0.000 0.245 143 I C 2.308 178.424 176.117 -0.002 0.000 1.102 143 I CA 0.789 62.112 61.300 0.038 0.000 1.385 143 I CB -0.123 37.887 38.000 0.016 0.000 1.064 143 I HN 0.106 nan 8.210 nan 0.000 0.414 144 C N -0.917 118.341 119.300 -0.070 0.000 2.551 144 C HA 0.049 4.509 4.460 0.000 0.000 0.277 144 C C 0.625 175.500 174.990 -0.191 0.000 1.349 144 C CA -0.295 58.596 59.018 -0.212 0.000 1.750 144 C CB -0.830 26.650 27.740 -0.434 0.000 2.058 144 C HN 0.272 nan 8.230 nan 0.000 0.518 145 Y N 1.992 122.352 120.300 0.101 0.000 2.587 145 Y HA 0.296 4.846 4.550 0.000 0.000 0.328 145 Y C -1.355 174.650 175.900 0.175 0.000 0.980 145 Y CA -3.023 55.172 58.100 0.159 0.000 1.272 145 Y CB 0.055 38.666 38.460 0.251 0.000 1.094 145 Y HN 0.132 nan 8.280 nan 0.000 0.503 146 P HA -0.188 nan 4.420 nan 0.000 0.216 146 P C 1.622 179.047 177.300 0.208 0.000 1.150 146 P CA 1.889 65.111 63.100 0.204 0.000 0.843 146 P CB 0.316 32.108 31.700 0.153 0.000 0.787 147 G N 0.771 109.735 108.800 0.273 0.000 2.440 147 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 147 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 147 G C 1.727 176.642 174.900 0.025 0.000 1.154 147 G CA 0.605 45.797 45.100 0.153 0.000 0.767 147 G HN 0.241 nan 8.290 nan 0.000 0.552 148 L N -0.075 121.184 121.223 0.060 0.000 2.201 148 L HA -0.039 4.302 4.340 0.000 0.000 0.212 148 L C 2.602 179.608 176.870 0.227 0.000 1.105 148 L CA 1.031 55.906 54.840 0.059 0.000 0.775 148 L CB -0.400 41.669 42.059 0.016 0.000 0.913 148 L HN 0.232 nan 8.230 nan 0.000 0.440 149 N N 0.022 118.850 118.700 0.214 0.000 2.216 149 N HA -0.143 4.597 4.740 0.000 0.000 0.183 149 N C 1.636 177.211 175.510 0.108 0.000 1.017 149 N CA 0.789 53.941 53.050 0.171 0.000 0.861 149 N CB 0.121 38.697 38.487 0.147 0.000 0.986 149 N HN 0.189 nan 8.380 nan 0.000 0.428 150 N N -0.351 118.405 118.700 0.094 0.000 2.396 150 N HA -0.045 4.695 4.740 0.000 0.000 0.180 150 N C 1.368 176.910 175.510 0.053 0.000 1.028 150 N CA 0.368 53.459 53.050 0.069 0.000 0.893 150 N CB -0.026 38.498 38.487 0.060 0.000 0.967 150 N HN 0.095 nan 8.380 nan 0.000 0.440 151 V N 1.462 121.406 119.914 0.051 0.000 2.453 151 V HA -0.134 3.986 4.120 0.000 0.000 0.247 151 V C 2.167 178.279 176.094 0.030 0.000 1.048 151 V CA 0.902 63.226 62.300 0.040 0.000 1.049 151 V CB -0.207 31.644 31.823 0.045 0.000 0.672 151 V HN 0.180 nan 8.190 nan 0.000 0.457 152 I N 0.175 120.770 120.570 0.041 0.000 2.202 152 I HA -0.180 3.990 4.170 0.000 0.000 0.242 152 I C 2.613 178.724 176.117 -0.010 0.000 1.091 152 I CA 1.596 62.887 61.300 -0.016 0.000 1.368 152 I CB -1.353 36.624 38.000 -0.039 0.000 1.058 152 I HN 0.299 nan 8.210 nan 0.000 0.410 153 R N 0.282 120.798 120.500 0.028 0.000 2.091 153 R HA -0.206 4.134 4.340 0.000 0.000 0.238 153 R C 2.247 178.641 176.300 0.156 0.000 1.136 153 R CA 1.252 57.384 56.100 0.053 0.000 0.959 153 R CB -0.566 29.782 30.300 0.080 0.000 0.856 153 R HN 0.216 nan 8.270 nan 0.000 0.437 154 L N 0.942 122.268 121.223 0.170 0.000 2.056 154 L HA -0.095 4.245 4.340 0.000 0.000 0.207 154 L C 1.911 178.926 176.870 0.242 0.000 1.078 154 L CA 1.584 56.585 54.840 0.269 0.000 0.749 154 L CB -0.281 41.834 42.059 0.093 0.000 0.901 154 L HN 0.144 nan 8.230 nan 0.000 0.433 155 L N -0.331 120.894 121.223 0.003 0.000 2.265 155 L HA -0.163 4.177 4.340 0.000 0.000 0.215 155 L C 1.617 178.454 176.870 -0.056 0.000 1.117 155 L CA 0.593 55.333 54.840 -0.167 0.000 0.782 155 L CB -0.711 41.182 42.059 -0.277 0.000 0.914 155 L HN 0.360 nan 8.230 nan 0.000 0.441 156 N N -0.517 118.161 118.700 -0.037 0.000 2.521 156 N HA -0.062 4.678 4.740 0.000 0.000 0.188 156 N C 1.367 176.751 175.510 -0.210 0.000 1.146 156 N CA 0.765 53.743 53.050 -0.119 0.000 0.893 156 N CB 0.038 38.437 38.487 -0.147 0.000 0.975 156 N HN 0.266 nan 8.380 nan 0.000 0.451 157 F N -0.573 119.246 119.950 -0.220 0.000 2.569 157 F HA 0.076 4.603 4.527 0.000 0.000 0.295 157 F C 0.153 175.542 175.800 -0.685 0.000 1.115 157 F CA 0.411 58.123 58.000 -0.479 0.000 1.450 157 F CB 0.232 38.864 39.000 -0.614 0.000 1.107 157 F HN -0.046 nan 8.300 nan 0.000 0.563 158 Y N 0.496 120.822 120.300 0.044 0.000 2.638 158 Y HA 0.303 4.853 4.550 0.000 0.000 0.367 158 Y C -1.804 174.041 175.900 -0.092 0.000 1.001 158 Y CA -2.608 55.486 58.100 -0.011 0.000 1.133 158 Y CB -0.312 38.117 38.460 -0.052 0.000 1.199 158 Y HN -0.109 nan 8.280 nan 0.000 0.642 159 P HA -0.071 nan 4.420 nan 0.000 0.242 159 P C 0.333 177.631 177.300 -0.004 0.000 1.197 159 P CA 0.975 64.054 63.100 -0.034 0.000 0.765 159 P CB 0.634 32.290 31.700 -0.074 0.000 0.936 160 Q N -1.161 118.663 119.800 0.041 0.000 2.164 160 Q HA 0.211 4.551 4.340 0.000 0.000 0.226 160 Q C 0.298 176.346 176.000 0.080 0.000 0.813 160 Q CA 0.207 56.040 55.803 0.050 0.000 0.978 160 Q CB 0.866 29.637 28.738 0.056 0.000 1.149 160 Q HN 0.144 nan 8.270 nan 0.000 0.489 161 S N 0.955 116.716 115.700 0.102 0.000 2.554 161 S HA 0.356 4.826 4.470 0.000 0.000 0.278 161 S C 0.061 174.690 174.600 0.048 0.000 1.242 161 S CA -0.192 58.088 58.200 0.133 0.000 1.051 161 S CB 1.547 64.880 63.200 0.222 0.000 0.986 161 S HN -0.002 nan 8.310 nan 0.000 0.502 162 T N 3.855 118.448 114.554 0.066 0.000 2.851 162 T HA 0.259 4.609 4.350 0.000 0.000 0.298 162 T C 0.026 174.627 174.700 -0.166 0.000 0.977 162 T CA -0.174 61.868 62.100 -0.097 0.000 1.126 162 T CB -0.067 68.711 68.868 -0.151 0.000 0.916 162 T HN 0.283 nan 8.240 nan 0.000 0.529 163 I N 4.564 124.990 120.570 -0.241 0.000 2.312 163 I HA 0.287 4.457 4.170 0.000 0.000 0.290 163 I C -0.356 175.626 176.117 -0.224 0.000 1.008 163 I CA -0.902 60.309 61.300 -0.149 0.000 1.226 163 I CB 0.268 38.190 38.000 -0.131 0.000 1.371 163 I HN 0.598 nan 8.210 nan 0.000 0.468 164 Y N 5.077 125.458 120.300 0.136 0.000 2.334 164 Y HA 0.550 5.100 4.550 0.000 0.000 0.328 164 Y C 0.350 176.315 175.900 0.108 0.000 1.130 164 Y CA -0.713 57.458 58.100 0.119 0.000 1.163 164 Y CB 1.707 40.247 38.460 0.134 0.000 1.207 164 Y HN 0.218 nan 8.280 nan 0.000 0.471 165 V N 2.578 122.631 119.914 0.232 0.000 2.588 165 V HA 0.840 4.960 4.120 0.000 0.000 0.304 165 V C -0.528 175.661 176.094 0.159 0.000 1.042 165 V CA -0.963 61.438 62.300 0.169 0.000 0.877 165 V CB 1.486 33.384 31.823 0.124 0.000 0.996 165 V HN 0.872 nan 8.190 nan 0.000 0.425 166 A N 3.027 125.931 122.820 0.140 0.000 2.365 166 A HA 0.957 5.277 4.320 0.000 0.000 0.318 166 A C 0.062 177.732 177.584 0.144 0.000 1.091 166 A CA -0.192 51.929 52.037 0.139 0.000 0.763 166 A CB 1.796 20.867 19.000 0.118 0.000 1.248 166 A HN 1.123 nan 8.150 nan 0.000 0.442 167 G N -0.619 108.282 108.800 0.169 0.000 2.417 167 G HA2 0.610 4.570 3.960 0.000 0.000 0.334 167 G HA3 0.610 4.570 3.960 0.000 0.000 0.334 167 G C -1.345 173.714 174.900 0.264 0.000 1.150 167 G CA -0.434 44.767 45.100 0.168 0.000 0.923 167 G HN 0.917 nan 8.290 nan 0.000 0.485 168 F N 1.548 121.534 119.950 0.061 0.000 3.228 168 F HA 0.336 4.863 4.527 0.000 0.000 0.390 168 F C 0.574 176.402 175.800 0.048 0.000 1.235 168 F CA -0.648 57.393 58.000 0.068 0.000 1.236 168 F CB 1.379 40.404 39.000 0.041 0.000 1.855 168 F HN 0.382 nan 8.300 nan 0.000 0.647 169 T N 0.293 114.768 114.554 -0.132 0.000 3.134 169 T HA 0.006 4.356 4.350 0.000 0.000 0.260 169 T C 0.983 175.500 174.700 -0.306 0.000 1.027 169 T CA 0.028 62.066 62.100 -0.102 0.000 0.913 169 T CB -0.181 68.649 68.868 -0.064 0.000 1.046 169 T HN 0.481 nan 8.240 nan 0.000 0.553 170 D N 2.024 121.958 120.400 -0.778 0.000 2.404 170 D HA -0.056 4.584 4.640 0.000 0.000 0.256 170 D C 1.318 177.209 176.300 -0.681 0.000 1.189 170 D CA 0.322 53.762 54.000 -0.933 0.000 0.965 170 D CB -0.307 39.550 40.800 -1.571 0.000 0.901 170 D HN 0.222 nan 8.370 nan 0.000 0.517 171 N N -1.039 117.469 118.700 -0.320 0.000 2.499 171 N HA -0.028 4.712 4.740 0.000 0.000 0.182 171 N C 0.269 175.756 175.510 -0.037 0.000 1.034 171 N CA 0.237 53.260 53.050 -0.045 0.000 0.882 171 N CB 0.434 38.978 38.487 0.096 0.000 1.125 171 N HN -0.089 nan 8.380 nan 0.000 0.436 172 V N -0.191 119.690 119.914 -0.054 0.000 3.432 172 V HA 0.503 4.623 4.120 0.000 0.000 0.304 172 V C 1.289 177.358 176.094 -0.041 0.000 1.107 172 V CA 0.433 62.715 62.300 -0.031 0.000 1.153 172 V CB 0.589 32.392 31.823 -0.032 0.000 1.072 172 V HN 0.380 nan 8.190 nan 0.000 0.485 173 G N -0.821 107.964 108.800 -0.025 0.000 2.664 173 G HA2 0.590 4.550 3.960 0.000 0.000 0.303 173 G HA3 0.590 4.550 3.960 0.000 0.000 0.303 173 G C -0.439 174.449 174.900 -0.020 0.000 1.243 173 G CA 0.460 45.544 45.100 -0.026 0.000 0.826 173 G HN 1.114 nan 8.290 nan 0.000 0.498 174 S N -1.690 114.002 115.700 -0.014 0.000 4.149 174 S HA -0.165 4.305 4.470 0.000 0.000 0.626 174 S C 0.732 175.327 174.600 -0.009 0.000 1.875 174 S CA 1.005 59.201 58.200 -0.007 0.000 4.208 174 S CB -1.283 61.913 63.200 -0.007 0.000 0.206 174 S HN 1.195 nan 8.310 nan 0.000 0.481 179 R N 1.222 121.425 120.500 -0.495 0.000 2.293 179 R HA 0.075 4.415 4.340 0.000 0.000 0.219 179 R C 1.420 177.436 176.300 -0.474 0.000 1.091 179 R CA 0.696 56.187 56.100 -1.015 0.000 1.004 179 R CB 0.009 29.234 30.300 -1.791 0.000 0.865 179 R HN -0.033 nan 8.270 nan 0.000 0.469 180 K N 1.356 121.585 120.400 -0.286 0.000 1.973 180 K HA -0.065 4.255 4.320 0.000 0.000 0.212 180 K C 2.058 178.595 176.600 -0.103 0.000 1.047 180 K CA 1.491 57.683 56.287 -0.158 0.000 0.937 180 K CB -0.467 31.961 32.500 -0.119 0.000 0.721 180 K HN 0.274 nan 8.250 nan 0.000 0.440 181 L N 1.329 122.495 121.223 -0.095 0.000 2.261 181 L HA -0.178 4.162 4.340 0.000 0.000 0.216 181 L C 2.327 179.171 176.870 -0.044 0.000 1.114 181 L CA 0.772 55.575 54.840 -0.062 0.000 0.777 181 L CB -0.277 41.746 42.059 -0.061 0.000 0.910 181 L HN 0.133 nan 8.230 nan 0.000 0.440 182 S N -1.045 114.627 115.700 -0.047 0.000 2.348 182 S HA -0.137 4.333 4.470 0.000 0.000 0.219 182 S C 1.900 176.535 174.600 0.059 0.000 1.033 182 S CA 0.666 58.884 58.200 0.029 0.000 0.974 182 S CB -0.121 63.144 63.200 0.108 0.000 0.868 182 S HN 0.387 nan 8.310 nan 0.000 0.459 183 Q N 1.093 120.914 119.800 0.035 0.000 2.181 183 Q HA -0.065 4.275 4.340 0.000 0.000 0.205 183 Q C 2.404 178.421 176.000 0.028 0.000 0.980 183 Q CA 1.399 57.230 55.803 0.048 0.000 0.862 183 Q CB -0.597 28.148 28.738 0.010 0.000 0.905 183 Q HN 0.552 nan 8.270 nan 0.000 0.429 184 A N 1.724 124.545 122.820 0.002 0.000 1.835 184 A HA -0.258 4.062 4.320 0.000 0.000 0.215 184 A C 2.040 179.628 177.584 0.006 0.000 1.199 184 A CA 1.941 53.977 52.037 -0.002 0.000 0.615 184 A CB -0.799 18.190 19.000 -0.018 0.000 0.838 184 A HN 0.561 nan 8.150 nan 0.000 0.444 185 Q N -0.691 119.109 119.800 -0.001 0.000 2.364 185 Q HA 0.082 4.422 4.340 0.000 0.000 0.209 185 Q C 1.886 177.902 176.000 0.027 0.000 0.977 185 Q CA 1.249 57.048 55.803 -0.007 0.000 0.885 185 Q CB -0.476 28.243 28.738 -0.032 0.000 0.941 185 Q HN 0.531 nan 8.270 nan 0.000 0.464 186 A N 1.794 124.644 122.820 0.050 0.000 1.930 186 A HA -0.180 4.140 4.320 0.000 0.000 0.217 186 A C 1.892 179.517 177.584 0.068 0.000 1.175 186 A CA 1.334 53.414 52.037 0.073 0.000 0.627 186 A CB -0.299 18.757 19.000 0.093 0.000 0.815 186 A HN 0.456 nan 8.150 nan 0.000 0.443 187 E N -0.331 119.901 120.200 0.052 0.000 2.106 187 E HA -0.060 4.290 4.350 0.000 0.000 0.192 187 E C 0.655 177.295 176.600 0.065 0.000 0.984 187 E CA 0.926 57.354 56.400 0.046 0.000 0.806 187 E CB -0.262 29.454 29.700 0.027 0.000 0.750 187 E HN 0.530 nan 8.360 nan 0.000 0.458 192 F N 2.999 123.036 119.950 0.144 0.000 2.134 192 F HA 0.175 4.702 4.527 0.000 0.000 0.299 192 F C 1.720 177.572 175.800 0.088 0.000 1.097 192 F CA 1.384 59.448 58.000 0.107 0.000 1.264 192 F CB -0.466 38.582 39.000 0.079 0.000 1.001 192 F HN 0.125 nan 8.300 nan 0.000 0.479 193 L N -1.226 119.949 121.223 -0.080 0.000 2.017 193 L HA -0.202 4.138 4.340 0.000 0.000 0.208 193 L C 2.374 179.164 176.870 -0.133 0.000 1.073 193 L CA 1.742 56.466 54.840 -0.193 0.000 0.745 193 L CB -1.171 40.892 42.059 0.007 0.000 0.894 193 L HN 0.437 nan 8.230 nan 0.000 0.432 194 W N 1.191 122.405 121.300 -0.143 0.000 2.332 194 W HA -0.279 4.381 4.660 -0.000 0.000 0.321 194 W C 2.577 179.016 176.519 -0.133 0.000 1.219 194 W CA 1.914 59.192 57.345 -0.112 0.000 1.277 194 W CB -0.467 28.957 29.460 -0.061 0.000 1.161 194 W HN 0.121 nan 8.180 nan 0.000 0.476 195 A N 0.290 122.970 122.820 -0.234 0.000 2.042 195 A HA -0.280 4.040 4.320 0.000 0.000 0.222 195 A C 1.482 178.787 177.584 -0.465 0.000 1.167 195 A CA 2.139 53.894 52.037 -0.470 0.000 0.649 195 A CB -1.076 17.842 19.000 -0.136 0.000 0.809 195 A HN 0.583 nan 8.150 nan 0.000 0.457 196 N N -1.791 116.636 118.700 -0.456 0.000 2.251 196 N HA 0.383 5.123 4.740 0.000 0.000 0.217 196 N C 0.780 176.098 175.510 -0.319 0.000 1.124 196 N CA 0.752 53.556 53.050 -0.409 0.000 0.843 196 N CB 0.701 38.855 38.487 -0.555 0.000 1.024 196 N HN 0.545 nan 8.380 nan 0.000 0.501 197 G N -0.209 108.391 108.800 -0.334 0.000 2.229 197 G HA2 -0.176 3.785 3.960 0.000 0.000 0.189 197 G HA3 -0.176 3.785 3.960 0.000 0.000 0.189 197 G C -0.246 174.548 174.900 -0.177 0.000 1.000 197 G CA -0.620 44.333 45.100 -0.246 0.000 0.663 197 G HN 0.118 nan 8.290 nan 0.000 0.493 198 I N 2.494 122.973 120.570 -0.151 0.000 2.337 198 I HA 0.554 4.725 4.170 0.000 0.000 0.291 198 I C 1.318 177.462 176.117 0.044 0.000 1.046 198 I CA -0.685 60.577 61.300 -0.064 0.000 1.324 198 I CB 0.315 38.280 38.000 -0.060 0.000 1.409 198 I HN 0.432 nan 8.210 nan 0.000 0.494 199 A N 5.276 128.117 122.820 0.034 0.000 2.591 199 A HA 0.178 4.498 4.320 0.000 0.000 0.244 199 A C 1.544 179.222 177.584 0.156 0.000 1.031 199 A CA 0.632 52.727 52.037 0.097 0.000 0.767 199 A CB 0.116 19.137 19.000 0.035 0.000 0.942 199 A HN 0.974 nan 8.150 nan 0.000 0.514 200 A N 3.126 126.102 122.820 0.261 0.000 1.978 200 A HA -0.151 4.169 4.320 0.000 0.000 0.220 200 A C 1.995 179.575 177.584 -0.006 0.000 1.170 200 A CA 1.833 53.919 52.037 0.083 0.000 0.636 200 A CB -0.338 18.586 19.000 -0.127 0.000 0.810 200 A HN 0.887 nan 8.150 nan 0.000 0.448 201 K N -0.581 119.826 120.400 0.013 0.000 2.148 201 K HA -0.098 4.222 4.320 0.000 0.000 0.204 201 K C 2.057 178.639 176.600 -0.030 0.000 1.050 201 K CA 1.290 57.569 56.287 -0.013 0.000 0.942 201 K CB -0.141 32.359 32.500 0.000 0.000 0.724 201 K HN 0.441 nan 8.250 nan 0.000 0.446 202 R N 0.259 120.743 120.500 -0.026 0.000 2.153 202 R HA 0.051 4.391 4.340 0.000 0.000 0.218 202 R C 0.283 176.519 176.300 -0.107 0.000 1.072 202 R CA 0.287 56.350 56.100 -0.062 0.000 0.990 202 R CB 0.046 30.315 30.300 -0.052 0.000 0.889 202 R HN 0.001 nan 8.270 nan 0.000 0.452 203 L N 1.950 123.132 121.223 -0.069 0.000 2.331 203 L HA 0.234 4.574 4.340 0.000 0.000 0.278 203 L C 0.003 176.818 176.870 -0.091 0.000 1.106 203 L CA 0.534 55.330 54.840 -0.074 0.000 0.824 203 L CB 0.833 42.881 42.059 -0.018 0.000 1.142 203 L HN -0.026 nan 8.230 nan 0.000 0.443 204 K N 2.261 122.596 120.400 -0.108 0.000 2.498 204 K HA 0.633 4.953 4.320 0.000 0.000 0.254 204 K C -0.949 175.691 176.600 0.066 0.000 0.933 204 K CA -0.603 55.657 56.287 -0.046 0.000 0.806 204 K CB 2.622 35.050 32.500 -0.120 0.000 1.301 204 K HN 0.576 nan 8.250 nan 0.000 0.432 205 A N 2.363 125.242 122.820 0.099 0.000 2.289 205 A HA 0.318 4.639 4.320 0.000 0.000 0.298 205 A C -0.113 177.580 177.584 0.182 0.000 1.208 205 A CA -0.375 51.739 52.037 0.129 0.000 0.845 205 A CB 0.152 19.206 19.000 0.088 0.000 1.125 205 A HN 0.672 nan 8.150 nan 0.000 0.517 206 E N 1.541 121.863 120.200 0.203 0.000 2.376 206 E HA 0.279 4.629 4.350 0.000 0.000 0.266 206 E C 0.821 177.505 176.600 0.140 0.000 1.009 206 E CA 0.073 56.581 56.400 0.180 0.000 0.902 206 E CB 0.754 30.541 29.700 0.146 0.000 0.972 206 E HN 0.792 nan 8.360 nan 0.000 0.439 207 G N 2.942 111.810 108.800 0.114 0.000 2.340 207 G HA2 -0.106 3.854 3.960 0.000 0.000 0.245 207 G HA3 -0.106 3.854 3.960 0.000 0.000 0.245 207 G C -0.499 174.478 174.900 0.128 0.000 1.294 207 G CA -0.164 45.005 45.100 0.115 0.000 0.896 207 G HN 0.498 nan 8.290 nan 0.000 0.522 208 Y N 1.599 121.923 120.300 0.041 0.000 2.895 208 Y HA 0.226 4.776 4.550 0.000 0.000 0.334 208 Y C 1.473 177.396 175.900 0.039 0.000 1.261 208 Y CA 1.532 59.656 58.100 0.040 0.000 1.560 208 Y CB 0.622 39.097 38.460 0.025 0.000 1.253 208 Y HN 1.230 nan 8.280 nan 0.000 0.582 209 G N 3.902 112.331 108.800 -0.619 0.000 2.136 209 G HA2 -0.295 3.665 3.960 0.000 0.000 0.242 209 G HA3 -0.295 3.665 3.960 0.000 0.000 0.242 209 G C -0.183 174.617 174.900 -0.167 0.000 0.989 209 G CA 0.031 44.888 45.100 -0.406 0.000 0.682 209 G HN 0.879 nan 8.290 nan 0.000 0.522 210 D N 1.082 121.413 120.400 -0.115 0.000 2.412 210 D HA 0.120 4.761 4.640 0.000 0.000 0.257 210 D C 1.910 178.173 176.300 -0.063 0.000 1.217 210 D CA 0.397 54.363 54.000 -0.058 0.000 0.897 210 D CB 0.460 41.244 40.800 -0.027 0.000 1.132 210 D HN 0.640 nan 8.370 nan 0.000 0.493 211 K N 3.020 123.388 120.400 -0.053 0.000 2.442 211 K HA -0.151 4.169 4.320 0.000 0.000 0.199 211 K C 0.843 177.422 176.600 -0.036 0.000 1.044 211 K CA 0.746 57.005 56.287 -0.048 0.000 0.941 211 K CB 0.075 32.551 32.500 -0.041 0.000 0.759 211 K HN 0.230 nan 8.250 nan 0.000 0.472 212 N N 1.275 119.961 118.700 -0.023 0.000 2.409 212 N HA 0.008 4.748 4.740 0.000 0.000 0.179 212 N C 0.416 175.924 175.510 -0.003 0.000 1.032 212 N CA 0.702 53.760 53.050 0.012 0.000 0.898 212 N CB 0.009 38.520 38.487 0.041 0.000 0.971 212 N HN 0.331 nan 8.380 nan 0.000 0.441 213 A N 1.333 124.136 122.820 -0.028 0.000 2.498 213 A HA 0.234 4.554 4.320 0.000 0.000 0.239 213 A C 0.485 178.024 177.584 -0.074 0.000 1.068 213 A CA -0.077 51.935 52.037 -0.041 0.000 0.766 213 A CB 0.004 18.980 19.000 -0.039 0.000 1.003 213 A HN 0.153 nan 8.150 nan 0.000 0.497 214 I N 2.044 122.559 120.570 -0.091 0.000 2.428 214 I HA 0.222 4.392 4.170 0.000 0.000 0.289 214 I C 1.041 177.042 176.117 -0.192 0.000 1.019 214 I CA 0.430 61.650 61.300 -0.133 0.000 1.351 214 I CB 1.637 39.563 38.000 -0.123 0.000 1.412 214 I HN 0.816 nan 8.210 nan 0.000 0.513 215 S N 1.404 116.985 115.700 -0.198 0.000 2.820 215 S HA 0.084 4.554 4.470 0.000 0.000 0.265 215 S C 0.087 174.571 174.600 -0.193 0.000 1.043 215 S CA -0.566 57.488 58.200 -0.244 0.000 1.245 215 S CB 0.018 63.087 63.200 -0.217 0.000 1.187 215 S HN 0.628 nan 8.310 nan 0.000 0.673 216 D N 2.760 123.057 120.400 -0.171 0.000 2.382 216 D HA 0.169 4.810 4.640 0.000 0.000 0.259 216 D C 0.437 176.652 176.300 -0.143 0.000 1.224 216 D CA 0.275 54.189 54.000 -0.143 0.000 0.894 216 D CB 0.226 40.937 40.800 -0.148 0.000 1.127 216 D HN 0.406 nan 8.370 nan 0.000 0.487 217 N N 2.332 120.970 118.700 -0.103 0.000 2.550 217 N HA -0.097 4.643 4.740 0.000 0.000 0.186 217 N C 1.333 176.818 175.510 -0.041 0.000 1.110 217 N CA 0.139 53.144 53.050 -0.074 0.000 0.912 217 N CB 0.315 38.782 38.487 -0.033 0.000 0.968 217 N HN 0.393 nan 8.380 nan 0.000 0.448 218 A N 0.574 123.362 122.820 -0.053 0.000 2.016 218 A HA 0.027 4.347 4.320 0.000 0.000 0.217 218 A C 1.936 179.502 177.584 -0.029 0.000 1.162 218 A CA 0.722 52.756 52.037 -0.004 0.000 0.662 218 A CB -0.048 18.936 19.000 -0.027 0.000 0.812 218 A HN 0.159 nan 8.150 nan 0.000 0.450 219 I N -0.633 119.829 120.570 -0.180 0.000 2.681 219 I HA 0.124 4.294 4.170 0.000 0.000 0.247 219 I C 0.271 175.986 176.117 -0.671 0.000 1.091 219 I CA 0.148 61.254 61.300 -0.323 0.000 1.442 219 I CB -0.112 37.755 38.000 -0.222 0.000 1.219 219 I HN 0.047 nan 8.210 nan 0.000 0.451 220 I N 2.764 123.078 120.570 -0.428 0.000 2.587 220 I HA -0.012 4.158 4.170 0.000 0.000 0.284 220 I C -0.246 175.660 176.117 -0.353 0.000 1.134 220 I CA 0.374 61.453 61.300 -0.367 0.000 1.410 220 I CB -0.053 37.816 38.000 -0.219 0.000 1.392 220 I HN 0.211 nan 8.210 nan 0.000 0.545 221 H N 4.424 123.484 119.070 -0.017 0.000 2.670 221 H HA 0.565 5.121 4.556 0.000 0.000 0.361 221 H C 0.654 175.986 175.328 0.007 0.000 1.169 221 H CA -0.017 56.028 56.048 -0.005 0.000 1.198 221 H CB 1.498 31.262 29.762 0.003 0.000 1.700 221 H HN 0.817 nan 8.280 nan 0.000 0.542 222 G N 0.540 109.430 108.800 0.150 0.000 2.575 222 G HA2 -0.371 3.589 3.960 0.000 0.000 0.267 222 G HA3 -0.371 3.589 3.960 0.000 0.000 0.267 222 G C 1.285 176.227 174.900 0.070 0.000 1.264 222 G CA 0.961 46.116 45.100 0.091 0.000 0.935 222 G HN 0.829 nan 8.290 nan 0.000 0.568 223 S N -0.341 115.399 115.700 0.066 0.000 2.440 223 S HA 0.067 4.537 4.470 0.000 0.000 0.240 223 S C 2.618 177.260 174.600 0.069 0.000 1.014 223 S CA 2.130 60.370 58.200 0.067 0.000 0.980 223 S CB -0.577 62.664 63.200 0.067 0.000 0.775 223 S HN 2.182 nan 8.310 nan 0.000 0.499 224 A N 1.661 124.516 122.820 0.058 0.000 2.076 224 A HA -0.137 4.183 4.320 0.000 0.000 0.220 224 A C 2.301 179.883 177.584 -0.003 0.000 1.160 224 A CA 1.399 53.457 52.037 0.035 0.000 0.653 224 A CB -0.713 18.296 19.000 0.015 0.000 0.801 224 A HN 0.720 nan 8.150 nan 0.000 0.455 225 Q N -0.475 119.325 119.800 -0.001 0.000 2.226 225 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 225 Q C 1.343 177.362 176.000 0.032 0.000 0.975 225 Q CA 1.290 57.072 55.803 -0.035 0.000 0.866 225 Q CB -0.150 28.587 28.738 -0.002 0.000 0.915 225 Q HN 0.681 nan 8.270 nan 0.000 0.440 226 N N 0.336 119.105 118.700 0.115 0.000 2.413 226 N HA 0.065 4.805 4.740 0.000 0.000 0.193 226 N C 0.068 175.776 175.510 0.331 0.000 1.043 226 N CA 0.688 53.872 53.050 0.222 0.000 0.910 226 N CB 0.336 38.907 38.487 0.140 0.000 1.111 226 N HN 0.002 nan 8.380 nan 0.000 0.452 227 R N 0.676 121.306 120.500 0.216 0.000 2.439 227 R HA 0.504 4.844 4.340 0.000 0.000 0.310 227 R C -0.338 176.061 176.300 0.164 0.000 0.955 227 R CA -0.500 55.724 56.100 0.207 0.000 0.853 227 R CB 1.989 32.359 30.300 0.117 0.000 1.171 227 R HN 0.303 nan 8.270 nan 0.000 0.449 228 R N 1.641 122.257 120.500 0.193 0.000 2.728 228 R HA 0.539 4.879 4.340 0.000 0.000 0.274 228 R C -1.437 174.933 176.300 0.116 0.000 1.030 228 R CA -0.890 55.277 56.100 0.113 0.000 0.876 228 R CB 1.169 31.501 30.300 0.054 0.000 1.259 228 R HN 0.366 nan 8.270 nan 0.000 0.468 229 I N 0.517 121.126 120.570 0.065 0.000 2.647 229 I HA 0.395 4.565 4.170 0.000 0.000 0.295 229 I C -0.715 175.433 176.117 0.051 0.000 1.078 229 I CA -0.887 60.452 61.300 0.065 0.000 1.048 229 I CB 2.533 40.554 38.000 0.035 0.000 1.239 229 I HN 0.601 nan 8.210 nan 0.000 0.421 230 E N 6.049 126.290 120.200 0.069 0.000 2.238 230 E HA 0.643 4.993 4.350 0.000 0.000 0.267 230 E C -1.250 175.414 176.600 0.108 0.000 0.887 230 E CA -0.744 55.696 56.400 0.065 0.000 0.769 230 E CB 3.240 32.960 29.700 0.034 0.000 1.187 230 E HN 0.392 nan 8.360 nan 0.000 0.416 231 I N 2.525 123.182 120.570 0.145 0.000 2.439 231 I HA 0.238 4.408 4.170 0.000 0.000 0.285 231 I C -0.545 175.751 176.117 0.299 0.000 1.021 231 I CA -0.605 60.833 61.300 0.229 0.000 1.091 231 I CB 1.475 39.623 38.000 0.247 0.000 1.242 231 I HN 0.304 nan 8.210 nan 0.000 0.439 232 Q N 6.172 126.139 119.800 0.278 0.000 2.375 232 Q HA 0.648 4.988 4.340 0.000 0.000 0.271 232 Q C -1.512 174.657 176.000 0.281 0.000 1.074 232 Q CA -0.880 54.983 55.803 0.099 0.000 0.808 232 Q CB 3.030 31.709 28.738 -0.099 0.000 1.327 232 Q HN 0.701 nan 8.270 nan 0.000 0.441 233 W N 0.433 121.506 121.300 -0.377 0.000 3.025 233 W HA 0.753 5.413 4.660 0.000 0.000 0.343 233 W C -2.079 174.000 176.519 -0.732 0.000 1.246 233 W CA -1.034 56.110 57.345 -0.335 0.000 1.178 233 W CB 0.749 30.100 29.460 -0.182 0.000 1.463 233 W HN 0.386 nan 8.180 nan 0.000 0.578 234 F N 1.613 121.638 119.950 0.126 0.000 2.507 234 F HA 0.662 5.189 4.527 0.000 0.000 0.325 234 F C 0.329 176.159 175.800 0.050 0.000 1.116 234 F CA -0.904 57.071 58.000 -0.041 0.000 0.930 234 F CB 2.394 41.401 39.000 0.013 0.000 1.146 234 F HN 0.446 nan 8.300 nan 0.000 0.447 235 T N 0.051 114.666 114.554 0.101 0.000 2.906 235 T HA 0.366 4.716 4.350 0.000 0.000 0.295 235 T C -0.088 174.695 174.700 0.139 0.000 1.061 235 T CA -0.399 61.806 62.100 0.175 0.000 1.000 235 T CB 1.765 70.752 68.868 0.198 0.000 1.103 235 T HN 0.548 nan 8.240 nan 0.000 0.486 236 S N 1.387 117.183 115.700 0.159 0.000 2.602 236 S HA 0.132 4.602 4.470 0.000 0.000 0.240 236 S C 1.489 176.151 174.600 0.104 0.000 0.992 236 S CA 0.307 58.572 58.200 0.108 0.000 0.971 236 S CB -0.225 63.031 63.200 0.094 0.000 0.855 236 S HN 0.801 nan 8.310 nan 0.000 0.481 237 E N 0.369 120.655 120.200 0.143 0.000 2.209 237 E HA -0.018 4.332 4.350 0.000 0.000 0.196 237 E C 1.182 177.831 176.600 0.081 0.000 0.993 237 E CA 0.916 57.392 56.400 0.127 0.000 0.819 237 E CB -0.505 29.308 29.700 0.188 0.000 0.745 237 E HN 0.442 nan 8.360 nan 0.000 0.477 238 G N 0.000 108.839 108.800 0.065 0.000 5.446 238 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 238 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 238 G CA 0.000 45.125 45.100 0.041 0.000 0.502 238 G HN 0.000 nan 8.290 nan 0.000 0.925