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 2dpx_1_B DATA FIRST_RESID 92 DATA SEQUENCE YKVLLLGAPG VGKSALARIF GGVEXXXXXX XXXHTYDRSI VVDGEEASLM DATA SEQUENCE VYDIWXXXXX XXXXXXXXXM GDAYVIVYSV TDKGSFEKAS ELRVQLRRAX DATA SEQUENCE XXXXVPIILV GNKSDLVRSR EVSVDEGRAC AVVFDCKFIE TSAALHHNVQ DATA SEQUENCE ALFEGVVRQI RLR 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 92 Y C 0.000 175.949 175.900 0.082 0.000 1.272 92 Y CA 0.000 58.132 58.100 0.054 0.000 1.940 92 Y CB 0.000 38.486 38.460 0.043 0.000 1.050 93 K N 3.799 124.337 120.400 0.230 0.000 2.273 93 K HA 0.420 4.740 4.320 -0.000 0.000 0.287 93 K C -0.699 175.930 176.600 0.047 0.000 1.089 93 K CA -0.475 55.926 56.287 0.191 0.000 0.909 93 K CB 1.591 34.111 32.500 0.033 0.000 1.123 93 K HN 0.275 nan 8.250 nan 0.000 0.473 94 V N 4.860 124.863 119.914 0.148 0.000 2.394 94 V HA 0.266 4.386 4.120 -0.000 0.000 0.282 94 V C -0.245 175.898 176.094 0.081 0.000 1.031 94 V CA -0.966 61.354 62.300 0.035 0.000 0.881 94 V CB 1.300 33.185 31.823 0.102 0.000 0.982 94 V HN 0.528 nan 8.190 nan 0.000 0.451 95 L N 6.326 127.479 121.223 -0.116 0.000 2.322 95 L HA 0.589 4.929 4.340 -0.000 0.000 0.281 95 L C -0.572 176.355 176.870 0.095 0.000 1.014 95 L CA -0.034 54.817 54.840 0.018 0.000 0.815 95 L CB 1.437 43.447 42.059 -0.081 0.000 1.247 95 L HN 0.518 nan 8.230 nan 0.000 0.421 96 L N 6.347 127.673 121.223 0.173 0.000 2.264 96 L HA 0.473 4.812 4.340 -0.000 0.000 0.289 96 L C -0.625 176.301 176.870 0.092 0.000 1.044 96 L CA -0.308 54.612 54.840 0.134 0.000 0.807 96 L CB 0.945 43.113 42.059 0.181 0.000 1.192 96 L HN 0.526 nan 8.230 nan 0.000 0.425 97 L N 2.743 123.932 121.223 -0.057 0.000 2.333 97 L HA 0.974 5.314 4.340 -0.000 0.000 0.269 97 L C 0.257 177.014 176.870 -0.188 0.000 1.010 97 L CA -0.673 53.951 54.840 -0.360 0.000 0.818 97 L CB 2.108 43.798 42.059 -0.614 0.000 1.306 97 L HN 0.752 nan 8.230 nan 0.000 0.430 98 G N 0.409 109.096 108.800 -0.187 0.000 2.350 98 G HA2 0.403 4.362 3.960 -0.000 0.000 0.305 98 G HA3 0.403 4.362 3.960 -0.000 0.000 0.305 98 G C -1.390 173.635 174.900 0.209 0.000 1.479 98 G CA -0.281 44.849 45.100 0.050 0.000 0.949 98 G HN 0.800 nan 8.290 nan 0.000 0.651 99 A N 0.615 123.551 122.820 0.192 0.000 2.448 99 A HA 0.696 5.016 4.320 -0.000 0.000 0.239 99 A C -1.891 175.804 177.584 0.186 0.000 1.080 99 A CA -0.460 51.697 52.037 0.199 0.000 0.779 99 A CB -0.384 18.712 19.000 0.160 0.000 1.026 99 A HN 0.514 nan 8.150 nan 0.000 0.499 100 P HA 0.312 nan 4.420 nan 0.000 0.269 100 P C 0.945 178.314 177.300 0.114 0.000 1.209 100 P CA 1.628 64.809 63.100 0.134 0.000 0.776 100 P CB 0.659 32.421 31.700 0.103 0.000 0.876 101 G N 1.335 110.197 108.800 0.103 0.000 2.179 101 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 101 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 101 G C 0.738 175.688 174.900 0.083 0.000 0.977 101 G CA 0.371 45.523 45.100 0.085 0.000 0.641 101 G HN 0.551 nan 8.290 nan 0.000 0.533 102 V N -2.460 117.513 119.914 0.097 0.000 3.306 102 V HA 0.555 4.674 4.120 -0.000 0.000 0.264 102 V C 1.875 178.001 176.094 0.053 0.000 1.149 102 V CA 1.601 63.952 62.300 0.085 0.000 1.143 102 V CB -0.072 31.818 31.823 0.113 0.000 0.767 102 V HN 2.231 nan 8.190 nan 0.000 0.476 103 G N 0.150 108.987 108.800 0.062 0.000 2.148 103 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.157 103 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.157 103 G C 0.550 175.486 174.900 0.061 0.000 1.012 103 G CA 0.232 45.359 45.100 0.045 0.000 0.677 103 G HN 0.451 nan 8.290 nan 0.000 0.506 104 K N 0.554 121.010 120.400 0.094 0.000 2.032 104 K HA -0.053 4.266 4.320 -0.000 0.000 0.209 104 K C 2.586 179.267 176.600 0.135 0.000 1.048 104 K CA 1.768 58.130 56.287 0.123 0.000 0.927 104 K CB -0.243 32.355 32.500 0.164 0.000 0.712 104 K HN 0.295 nan 8.250 nan 0.000 0.441 105 S N 0.843 116.621 115.700 0.130 0.000 2.383 105 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 105 S C 2.133 176.775 174.600 0.070 0.000 1.026 105 S CA 1.147 59.424 58.200 0.127 0.000 0.981 105 S CB -0.209 63.068 63.200 0.129 0.000 0.818 105 S HN 0.435 nan 8.310 nan 0.000 0.472 106 A N 1.422 124.270 122.820 0.047 0.000 1.902 106 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 106 A C 2.102 179.680 177.584 -0.009 0.000 1.181 106 A CA 1.109 53.148 52.037 0.003 0.000 0.623 106 A CB -0.665 18.329 19.000 -0.010 0.000 0.818 106 A HN 0.449 nan 8.150 nan 0.000 0.443 107 L N -0.944 120.301 121.223 0.036 0.000 2.056 107 L HA -0.150 4.189 4.340 -0.000 0.000 0.207 107 L C 3.119 180.066 176.870 0.129 0.000 1.078 107 L CA 0.947 55.842 54.840 0.092 0.000 0.749 107 L CB -0.569 41.563 42.059 0.122 0.000 0.901 107 L HN 0.437 nan 8.230 nan 0.000 0.433 108 A N 0.383 123.263 122.820 0.099 0.000 1.877 108 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 108 A C 2.370 179.729 177.584 -0.374 0.000 1.186 108 A CA 1.663 53.708 52.037 0.013 0.000 0.620 108 A CB -0.502 18.602 19.000 0.172 0.000 0.822 108 A HN 0.312 nan 8.150 nan 0.000 0.443 109 R N -0.551 119.730 120.500 -0.365 0.000 2.081 109 R HA -0.047 4.292 4.340 -0.000 0.000 0.235 109 R C 2.015 178.102 176.300 -0.356 0.000 1.131 109 R CA 1.601 57.382 56.100 -0.532 0.000 0.960 109 R CB -0.503 29.666 30.300 -0.218 0.000 0.856 109 R HN 0.583 nan 8.270 nan 0.000 0.436 110 I N -0.013 120.465 120.570 -0.153 0.000 2.226 110 I HA -0.290 3.879 4.170 -0.000 0.000 0.245 110 I C 2.200 178.271 176.117 -0.078 0.000 1.100 110 I CA 1.180 62.454 61.300 -0.044 0.000 1.374 110 I CB -0.272 37.745 38.000 0.027 0.000 1.057 110 I HN 0.106 nan 8.210 nan 0.000 0.413 111 F N 1.867 121.658 119.950 -0.266 0.000 2.134 111 F HA -0.120 4.407 4.527 0.000 0.000 0.299 111 F C 2.230 177.798 175.800 -0.386 0.000 1.097 111 F CA 1.639 59.408 58.000 -0.385 0.000 1.264 111 F CB -0.803 37.700 39.000 -0.828 0.000 1.001 111 F HN -0.031 nan 8.300 nan 0.000 0.479 112 G N -1.055 107.347 108.800 -0.664 0.000 2.598 112 G HA2 0.181 4.141 3.960 -0.000 0.000 0.215 112 G HA3 0.181 4.141 3.960 -0.000 0.000 0.215 112 G C 1.418 176.067 174.900 -0.417 0.000 1.131 112 G CA 0.468 45.163 45.100 -0.675 0.000 0.785 112 G HN 1.109 nan 8.290 nan 0.000 0.539 113 G N -1.398 107.197 108.800 -0.341 0.000 2.132 113 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.234 113 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.234 113 G C 0.161 174.983 174.900 -0.131 0.000 0.989 113 G CA 0.080 45.061 45.100 -0.198 0.000 0.676 113 G HN 0.703 nan 8.290 nan 0.000 0.522 114 V N 1.760 121.581 119.914 -0.154 0.000 2.461 114 V HA 0.394 4.514 4.120 -0.000 0.000 0.275 114 V C 0.817 176.885 176.094 -0.043 0.000 1.047 114 V CA -0.615 61.642 62.300 -0.072 0.000 0.955 114 V CB 1.436 33.229 31.823 -0.050 0.000 0.988 114 V HN 0.343 nan 8.190 nan 0.000 0.471 126 T N 1.459 115.916 114.554 -0.162 0.000 2.912 126 T HA 0.693 5.043 4.350 -0.000 0.000 0.299 126 T C -1.604 172.825 174.700 -0.450 0.000 1.052 126 T CA -0.582 61.339 62.100 -0.298 0.000 0.996 126 T CB 1.397 70.005 68.868 -0.435 0.000 1.070 126 T HN 0.345 nan 8.240 nan 0.000 0.465 127 Y N 0.137 120.405 120.300 -0.053 0.000 2.338 127 Y HA 0.559 5.108 4.550 -0.001 0.000 0.333 127 Y C 0.570 176.464 175.900 -0.010 0.000 0.968 127 Y CA -0.596 57.487 58.100 -0.030 0.000 1.123 127 Y CB 1.486 39.940 38.460 -0.011 0.000 1.165 127 Y HN 0.960 nan 8.280 nan 0.000 0.452 128 D N 3.354 123.800 120.400 0.077 0.000 2.233 128 D HA 0.762 5.401 4.640 -0.000 0.000 0.240 128 D C -0.573 175.731 176.300 0.008 0.000 1.074 128 D CA -0.607 53.423 54.000 0.051 0.000 0.838 128 D CB 1.617 42.417 40.800 -0.000 0.000 1.124 128 D HN 0.632 nan 8.370 nan 0.000 0.475 129 R N 0.675 121.190 120.500 0.026 0.000 2.629 129 R HA 0.530 4.870 4.340 -0.000 0.000 0.266 129 R C -1.475 174.836 176.300 0.018 0.000 1.051 129 R CA -0.561 55.483 56.100 -0.094 0.000 0.895 129 R CB 2.168 32.180 30.300 -0.480 0.000 1.246 129 R HN 0.497 nan 8.270 nan 0.000 0.459 130 S N 3.780 119.469 115.700 -0.019 0.000 2.433 130 S HA 0.504 4.974 4.470 -0.000 0.000 0.310 130 S C -0.233 174.386 174.600 0.032 0.000 1.097 130 S CA -0.736 57.478 58.200 0.025 0.000 1.103 130 S CB 0.603 63.803 63.200 0.000 0.000 0.992 130 S HN 0.449 nan 8.310 nan 0.000 0.469 131 I N 0.656 121.283 120.570 0.095 0.000 2.646 131 I HA 0.790 4.960 4.170 -0.000 0.000 0.299 131 I C -0.404 175.767 176.117 0.089 0.000 1.036 131 I CA -1.405 59.957 61.300 0.103 0.000 1.074 131 I CB 1.887 40.005 38.000 0.198 0.000 1.258 131 I HN 0.362 nan 8.210 nan 0.000 0.430 132 V N 3.821 123.775 119.914 0.067 0.000 2.348 132 V HA 0.592 4.712 4.120 -0.000 0.000 0.270 132 V C -0.328 175.804 176.094 0.063 0.000 1.037 132 V CA -0.352 61.981 62.300 0.056 0.000 0.872 132 V CB 0.821 32.665 31.823 0.035 0.000 1.002 132 V HN 0.579 nan 8.190 nan 0.000 0.464 133 V N 5.210 125.166 119.914 0.070 0.000 2.350 133 V HA 0.488 4.608 4.120 -0.000 0.000 0.285 133 V C -0.126 175.999 176.094 0.050 0.000 1.014 133 V CA -0.384 61.954 62.300 0.064 0.000 0.831 133 V CB 0.792 32.662 31.823 0.079 0.000 1.000 133 V HN 1.039 nan 8.190 nan 0.000 0.433 134 D N 4.234 124.657 120.400 0.038 0.000 2.718 134 D HA -0.168 4.471 4.640 -0.000 0.000 0.242 134 D C 1.310 177.628 176.300 0.030 0.000 1.123 134 D CA 1.372 55.390 54.000 0.030 0.000 0.690 134 D CB -1.064 39.754 40.800 0.030 0.000 1.059 134 D HN 1.378 nan 8.370 nan 0.000 0.429 135 G N 0.135 108.952 108.800 0.028 0.000 2.212 135 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 135 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 135 G C 0.065 174.981 174.900 0.028 0.000 1.002 135 G CA 0.979 46.094 45.100 0.024 0.000 0.729 135 G HN 0.552 nan 8.290 nan 0.000 0.517 136 E N -0.024 120.198 120.200 0.037 0.000 2.199 136 E HA 0.337 4.686 4.350 -0.000 0.000 0.265 136 E C -0.117 176.513 176.600 0.049 0.000 0.882 136 E CA -0.708 55.717 56.400 0.042 0.000 0.759 136 E CB 1.513 31.245 29.700 0.053 0.000 1.148 136 E HN 0.360 nan 8.360 nan 0.000 0.412 137 E N 2.022 122.243 120.200 0.036 0.000 2.366 137 E HA 0.422 4.772 4.350 -0.000 0.000 0.266 137 E C -1.390 175.234 176.600 0.040 0.000 1.051 137 E CA -0.176 56.243 56.400 0.033 0.000 0.884 137 E CB 1.019 30.726 29.700 0.013 0.000 1.006 137 E HN 0.517 nan 8.360 nan 0.000 0.417 138 A N 2.420 125.272 122.820 0.052 0.000 2.488 138 A HA 0.594 4.914 4.320 -0.000 0.000 0.298 138 A C -0.850 176.763 177.584 0.047 0.000 1.044 138 A CA -0.049 52.021 52.037 0.055 0.000 0.693 138 A CB 1.619 20.730 19.000 0.184 0.000 1.272 138 A HN 0.612 nan 8.150 nan 0.000 0.402 139 S N 2.037 117.720 115.700 -0.028 0.000 2.498 139 S HA 0.668 5.138 4.470 -0.000 0.000 0.324 139 S C -0.331 174.311 174.600 0.070 0.000 1.071 139 S CA -0.366 57.842 58.200 0.013 0.000 1.113 139 S CB 0.054 63.234 63.200 -0.035 0.000 0.976 139 S HN 0.654 nan 8.310 nan 0.000 0.462 140 L N 2.614 123.945 121.223 0.181 0.000 2.325 140 L HA 0.619 4.959 4.340 -0.000 0.000 0.279 140 L C -0.161 176.842 176.870 0.221 0.000 1.054 140 L CA -0.622 54.362 54.840 0.240 0.000 0.804 140 L CB 1.763 43.997 42.059 0.292 0.000 1.200 140 L HN 0.794 nan 8.230 nan 0.000 0.436 141 M N 3.839 123.564 119.600 0.209 0.000 2.016 141 M HA 0.331 4.810 4.480 -0.000 0.000 0.315 141 M C -1.288 175.127 176.300 0.191 0.000 0.930 141 M CA -0.344 55.045 55.300 0.149 0.000 0.899 141 M CB 1.049 33.759 32.600 0.184 0.000 1.401 141 M HN 0.179 nan 8.290 nan 0.000 0.386 142 V N 5.380 125.389 119.914 0.158 0.000 2.432 142 V HA 0.205 4.325 4.120 -0.000 0.000 0.271 142 V C -0.799 175.386 176.094 0.150 0.000 1.046 142 V CA -0.077 62.340 62.300 0.196 0.000 0.945 142 V CB 0.277 32.162 31.823 0.104 0.000 0.992 142 V HN 0.602 nan 8.190 nan 0.000 0.471 143 Y N 2.665 123.054 120.300 0.149 0.000 2.353 143 Y HA 0.363 4.913 4.550 0.000 0.000 0.340 143 Y C 0.343 176.360 175.900 0.194 0.000 0.972 143 Y CA -0.675 57.517 58.100 0.154 0.000 1.157 143 Y CB 1.290 39.822 38.460 0.121 0.000 1.157 143 Y HN 0.636 nan 8.280 nan 0.000 0.495 144 D N 5.227 125.819 120.400 0.320 0.000 2.736 144 D HA 0.151 4.791 4.640 -0.000 0.000 0.293 144 D C 0.325 176.796 176.300 0.285 0.000 1.241 144 D CA -0.093 54.091 54.000 0.308 0.000 0.965 144 D CB -0.184 40.800 40.800 0.307 0.000 0.992 144 D HN 0.631 nan 8.370 nan 0.000 0.510 145 I N -2.137 118.619 120.570 0.311 0.000 4.147 145 I HA 0.333 4.503 4.170 -0.000 0.000 0.329 145 I C 0.650 176.915 176.117 0.247 0.000 1.424 145 I CA -0.798 60.650 61.300 0.246 0.000 1.127 145 I CB -0.059 38.080 38.000 0.230 0.000 1.128 145 I HN 0.125 nan 8.210 nan 0.000 0.417 162 G N 1.151 109.831 108.800 -0.200 0.000 2.594 162 G HA2 0.223 4.183 3.960 -0.000 0.000 0.243 162 G HA3 0.223 4.183 3.960 -0.000 0.000 0.243 162 G C -0.240 174.500 174.900 -0.267 0.000 1.229 162 G CA 0.227 45.089 45.100 -0.396 0.000 0.843 162 G HN 0.567 nan 8.290 nan 0.000 0.578 163 D N -0.113 120.161 120.400 -0.208 0.000 2.360 163 D HA 0.329 4.969 4.640 -0.000 0.000 0.210 163 D C 0.948 177.142 176.300 -0.177 0.000 1.047 163 D CA 0.993 54.927 54.000 -0.109 0.000 0.854 163 D CB 0.747 41.548 40.800 0.002 0.000 0.936 163 D HN 0.535 nan 8.370 nan 0.000 0.514 164 A N 0.054 122.681 122.820 -0.322 0.000 2.608 164 A HA 0.574 4.894 4.320 -0.000 0.000 0.292 164 A C -2.053 175.237 177.584 -0.490 0.000 1.066 164 A CA -0.696 51.186 52.037 -0.258 0.000 0.676 164 A CB 0.967 19.862 19.000 -0.174 0.000 1.277 164 A HN 0.006 nan 8.150 nan 0.000 0.413 165 Y N -0.239 120.019 120.300 -0.071 0.000 2.406 165 Y HA 0.545 5.094 4.550 -0.000 0.000 0.340 165 Y C -0.246 175.603 175.900 -0.085 0.000 0.975 165 Y CA -0.763 57.288 58.100 -0.082 0.000 1.056 165 Y CB 2.574 40.962 38.460 -0.119 0.000 1.210 165 Y HN 0.438 nan 8.280 nan 0.000 0.448 166 V N 5.548 125.490 119.914 0.047 0.000 2.313 166 V HA 0.359 4.479 4.120 -0.000 0.000 0.278 166 V C -0.147 175.950 176.094 0.005 0.000 1.017 166 V CA -0.669 61.621 62.300 -0.016 0.000 0.823 166 V CB 0.715 32.476 31.823 -0.102 0.000 1.010 166 V HN 0.598 nan 8.190 nan 0.000 0.443 167 I N 5.716 126.305 120.570 0.032 0.000 2.312 167 I HA 0.357 4.526 4.170 -0.000 0.000 0.291 167 I C -0.266 175.912 176.117 0.102 0.000 1.031 167 I CA -0.343 60.982 61.300 0.043 0.000 1.293 167 I CB 1.404 39.452 38.000 0.079 0.000 1.403 167 I HN 0.275 nan 8.210 nan 0.000 0.484 168 V N 7.488 127.450 119.914 0.080 0.000 2.483 168 V HA 0.461 4.580 4.120 -0.000 0.000 0.295 168 V C -0.575 175.628 176.094 0.182 0.000 1.035 168 V CA -0.658 61.688 62.300 0.077 0.000 0.896 168 V CB 1.357 33.195 31.823 0.026 0.000 0.986 168 V HN 0.631 nan 8.190 nan 0.000 0.447 169 Y N 1.336 121.709 120.300 0.122 0.000 2.634 169 Y HA 0.820 5.370 4.550 0.000 0.000 0.340 169 Y C -0.181 175.795 175.900 0.126 0.000 1.058 169 Y CA -1.264 56.924 58.100 0.147 0.000 1.081 169 Y CB 1.802 40.402 38.460 0.234 0.000 1.295 169 Y HN 0.478 nan 8.280 nan 0.000 0.487 170 S N 0.803 116.649 115.700 0.243 0.000 2.462 170 S HA 0.333 4.803 4.470 -0.000 0.000 0.294 170 S C 0.761 175.492 174.600 0.218 0.000 1.144 170 S CA -0.244 58.020 58.200 0.106 0.000 1.088 170 S CB 1.013 64.275 63.200 0.104 0.000 1.009 170 S HN 1.290 nan 8.310 nan 0.000 0.484 171 V N 2.960 122.927 119.914 0.088 0.000 3.078 171 V HA 0.027 4.147 4.120 -0.000 0.000 0.265 171 V C 1.692 177.843 176.094 0.095 0.000 1.122 171 V CA 1.908 64.296 62.300 0.146 0.000 1.141 171 V CB -1.646 30.218 31.823 0.067 0.000 0.735 171 V HN 0.984 nan 8.190 nan 0.000 0.498 172 T N -3.350 111.252 114.554 0.079 0.000 3.086 172 T HA 0.181 4.531 4.350 -0.000 0.000 0.250 172 T C 0.353 175.095 174.700 0.070 0.000 1.074 172 T CA 0.508 62.641 62.100 0.056 0.000 0.988 172 T CB -0.154 68.737 68.868 0.040 0.000 0.988 172 T HN 0.527 nan 8.240 nan 0.000 0.530 173 D N 0.613 121.080 120.400 0.110 0.000 2.389 173 D HA 0.354 4.994 4.640 -0.000 0.000 0.256 173 D C 0.856 177.241 176.300 0.141 0.000 1.239 173 D CA -0.567 53.501 54.000 0.115 0.000 0.925 173 D CB 1.600 42.474 40.800 0.124 0.000 1.145 173 D HN -0.152 nan 8.370 nan 0.000 0.542 174 K N 2.141 122.597 120.400 0.094 0.000 2.152 174 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 174 K C 1.832 178.520 176.600 0.146 0.000 1.048 174 K CA 1.776 58.124 56.287 0.101 0.000 0.933 174 K CB -0.509 32.023 32.500 0.053 0.000 0.721 174 K HN 0.488 nan 8.250 nan 0.000 0.447 175 G N -0.422 108.446 108.800 0.113 0.000 2.418 175 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 175 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 175 G C 1.535 176.505 174.900 0.118 0.000 1.158 175 G CA 1.332 46.491 45.100 0.099 0.000 0.771 175 G HN 0.502 nan 8.290 nan 0.000 0.545 176 S N -0.085 115.710 115.700 0.159 0.000 2.423 176 S HA -0.036 4.433 4.470 -0.000 0.000 0.231 176 S C 2.094 176.820 174.600 0.210 0.000 1.014 176 S CA 1.129 59.443 58.200 0.191 0.000 0.965 176 S CB -0.412 62.929 63.200 0.235 0.000 0.785 176 S HN 0.292 nan 8.310 nan 0.000 0.495 177 F N 2.688 122.626 119.950 -0.020 0.000 2.146 177 F HA 0.099 4.625 4.527 -0.001 0.000 0.298 177 F C 2.187 177.882 175.800 -0.176 0.000 1.096 177 F CA 1.529 59.351 58.000 -0.297 0.000 1.275 177 F CB -0.475 38.267 39.000 -0.431 0.000 1.008 177 F HN 0.224 nan 8.300 nan 0.000 0.480 178 E N -0.108 120.046 120.200 -0.076 0.000 2.110 178 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 178 E C 2.004 178.538 176.600 -0.110 0.000 0.988 178 E CA 1.245 57.560 56.400 -0.142 0.000 0.804 178 E CB -0.200 29.488 29.700 -0.019 0.000 0.745 178 E HN 0.117 nan 8.360 nan 0.000 0.458 179 K N 1.327 121.711 120.400 -0.026 0.000 2.147 179 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 179 K C 1.804 178.396 176.600 -0.012 0.000 1.049 179 K CA 1.279 57.572 56.287 0.010 0.000 0.936 179 K CB -0.372 32.171 32.500 0.072 0.000 0.722 179 K HN 0.109 nan 8.250 nan 0.000 0.446 180 A N -0.322 122.478 122.820 -0.034 0.000 1.933 180 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 180 A C 2.289 179.882 177.584 0.015 0.000 1.175 180 A CA 2.108 54.148 52.037 0.004 0.000 0.628 180 A CB -0.741 18.279 19.000 0.034 0.000 0.814 180 A HN 0.343 nan 8.150 nan 0.000 0.444 181 S N -1.084 114.584 115.700 -0.054 0.000 2.387 181 S HA -0.122 4.348 4.470 -0.000 0.000 0.226 181 S C 1.951 176.520 174.600 -0.051 0.000 1.026 181 S CA 1.196 59.425 58.200 0.048 0.000 0.972 181 S CB -0.185 62.975 63.200 -0.066 0.000 0.814 181 S HN 0.741 nan 8.310 nan 0.000 0.477 182 E N 0.968 121.132 120.200 -0.060 0.000 2.051 182 E HA -0.133 4.216 4.350 -0.000 0.000 0.192 182 E C 1.955 178.507 176.600 -0.081 0.000 0.991 182 E CA 0.936 57.304 56.400 -0.053 0.000 0.799 182 E CB -0.142 29.548 29.700 -0.018 0.000 0.748 182 E HN 0.406 nan 8.360 nan 0.000 0.449 183 L N 0.507 121.673 121.223 -0.094 0.000 2.046 183 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 183 L C 2.914 179.630 176.870 -0.256 0.000 1.077 183 L CA 0.899 55.639 54.840 -0.167 0.000 0.747 183 L CB -0.465 41.468 42.059 -0.211 0.000 0.896 183 L HN 0.119 nan 8.230 nan 0.000 0.432 184 R N 0.222 120.538 120.500 -0.306 0.000 2.091 184 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 184 R C 2.063 178.137 176.300 -0.377 0.000 1.136 184 R CA 1.557 57.354 56.100 -0.504 0.000 0.959 184 R CB -0.775 28.923 30.300 -1.002 0.000 0.856 184 R HN 0.226 nan 8.270 nan 0.000 0.437 185 V N 0.998 120.758 119.914 -0.257 0.000 2.307 185 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 185 V C 2.495 178.498 176.094 -0.152 0.000 1.045 185 V CA 1.833 64.027 62.300 -0.178 0.000 1.024 185 V CB -0.505 31.251 31.823 -0.112 0.000 0.651 185 V HN 0.369 nan 8.190 nan 0.000 0.449 186 Q N -0.759 118.961 119.800 -0.134 0.000 2.096 186 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 186 Q C 2.272 178.184 176.000 -0.146 0.000 0.982 186 Q CA 1.687 57.431 55.803 -0.098 0.000 0.850 186 Q CB -0.296 28.414 28.738 -0.046 0.000 0.901 186 Q HN 0.456 nan 8.270 nan 0.000 0.422 187 L N 0.664 121.744 121.223 -0.238 0.000 2.046 187 L HA -0.185 4.154 4.340 -0.000 0.000 0.208 187 L C 2.391 179.111 176.870 -0.249 0.000 1.077 187 L CA 1.728 56.374 54.840 -0.322 0.000 0.747 187 L CB -0.339 41.443 42.059 -0.462 0.000 0.896 187 L HN 0.073 nan 8.230 nan 0.000 0.432 188 R N -1.298 119.071 120.500 -0.219 0.000 2.092 188 R HA -0.111 4.228 4.340 -0.000 0.000 0.231 188 R C 2.248 178.478 176.300 -0.116 0.000 1.119 188 R CA 0.722 56.722 56.100 -0.165 0.000 0.970 188 R CB -0.046 30.155 30.300 -0.166 0.000 0.864 188 R HN 0.163 nan 8.270 nan 0.000 0.440 189 R N 0.576 121.014 120.500 -0.104 0.000 2.120 189 R HA 0.050 4.390 4.340 -0.000 0.000 0.234 189 R C 0.879 177.143 176.300 -0.060 0.000 1.123 189 R CA 1.146 57.204 56.100 -0.070 0.000 0.975 189 R CB -0.750 29.516 30.300 -0.057 0.000 0.866 189 R HN 0.271 nan 8.270 nan 0.000 0.446 197 P HA 0.454 nan 4.420 nan 0.000 0.266 197 P C -1.083 176.238 177.300 0.034 0.000 1.195 197 P CA -0.068 63.031 63.100 -0.001 0.000 0.768 197 P CB 0.258 31.928 31.700 -0.050 0.000 0.838 198 I N 3.391 123.980 120.570 0.031 0.000 2.619 198 I HA 0.379 4.549 4.170 -0.000 0.000 0.292 198 I C -0.523 175.628 176.117 0.056 0.000 1.100 198 I CA -0.675 60.656 61.300 0.051 0.000 1.043 198 I CB 1.934 39.950 38.000 0.027 0.000 1.239 198 I HN 0.197 nan 8.210 nan 0.000 0.420 199 I N 5.873 126.469 120.570 0.043 0.000 2.465 199 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 199 I C -0.414 175.758 176.117 0.091 0.000 1.014 199 I CA -0.864 60.456 61.300 0.034 0.000 1.093 199 I CB 2.029 39.988 38.000 -0.069 0.000 1.267 199 I HN 0.308 nan 8.210 nan 0.000 0.431 200 L N 7.747 129.079 121.223 0.181 0.000 2.275 200 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 200 L C -0.710 176.290 176.870 0.216 0.000 1.046 200 L CA -0.185 54.833 54.840 0.297 0.000 0.805 200 L CB 1.442 43.761 42.059 0.434 0.000 1.193 200 L HN 0.312 nan 8.230 nan 0.000 0.426 201 V N 4.532 124.518 119.914 0.119 0.000 2.444 201 V HA 0.638 4.758 4.120 -0.000 0.000 0.294 201 V C 0.457 176.337 176.094 -0.357 0.000 1.022 201 V CA -0.487 61.736 62.300 -0.128 0.000 0.850 201 V CB 1.491 33.209 31.823 -0.175 0.000 0.992 201 V HN 0.896 nan 8.190 nan 0.000 0.426 202 G N 2.857 111.358 108.800 -0.498 0.000 2.428 202 G HA2 0.442 4.401 3.960 -0.000 0.000 0.320 202 G HA3 0.442 4.401 3.960 -0.000 0.000 0.320 202 G C -0.459 174.180 174.900 -0.436 0.000 1.098 202 G CA -0.310 44.265 45.100 -0.876 0.000 0.984 202 G HN 0.613 nan 8.290 nan 0.000 0.444 203 N N 1.151 119.635 118.700 -0.360 0.000 2.476 203 N HA 0.354 5.093 4.740 -0.000 0.000 0.276 203 N C 0.532 175.980 175.510 -0.103 0.000 1.204 203 N CA -0.593 52.352 53.050 -0.176 0.000 0.974 203 N CB 0.625 39.039 38.487 -0.121 0.000 1.204 203 N HN 0.502 nan 8.380 nan 0.000 0.543 204 K N -1.022 119.341 120.400 -0.062 0.000 3.218 204 K HA -0.148 4.171 4.320 -0.000 0.000 0.276 204 K C 0.370 176.952 176.600 -0.030 0.000 1.173 204 K CA 0.752 57.018 56.287 -0.034 0.000 0.812 204 K CB -2.429 30.062 32.500 -0.015 0.000 1.275 204 K HN 0.643 nan 8.250 nan 0.000 0.504 205 S N 0.248 115.927 115.700 -0.036 0.000 2.500 205 S HA -0.163 4.307 4.470 -0.000 0.000 0.239 205 S C 1.464 176.039 174.600 -0.041 0.000 0.989 205 S CA 1.264 59.445 58.200 -0.032 0.000 0.951 205 S CB -0.156 63.028 63.200 -0.028 0.000 0.759 205 S HN 0.500 nan 8.310 nan 0.000 0.523 206 D N 1.865 122.242 120.400 -0.039 0.000 2.224 206 D HA -0.087 4.552 4.640 -0.000 0.000 0.205 206 D C 0.929 177.214 176.300 -0.026 0.000 0.965 206 D CA 0.380 54.356 54.000 -0.040 0.000 0.852 206 D CB -0.424 40.357 40.800 -0.031 0.000 0.947 206 D HN 0.452 nan 8.370 nan 0.000 0.494 207 L N 2.033 123.246 121.223 -0.017 0.000 2.437 207 L HA 0.068 4.408 4.340 -0.000 0.000 0.243 207 L C 1.586 178.451 176.870 -0.008 0.000 1.346 207 L CA -0.610 54.225 54.840 -0.009 0.000 1.233 207 L CB 0.510 42.568 42.059 -0.001 0.000 1.436 207 L HN -0.184 nan 8.230 nan 0.000 0.416 208 V N 0.669 120.575 119.914 -0.014 0.000 2.278 208 V HA -0.325 3.795 4.120 -0.000 0.000 0.251 208 V C 2.439 178.528 176.094 -0.008 0.000 1.062 208 V CA 1.896 64.188 62.300 -0.013 0.000 1.038 208 V CB -0.488 31.325 31.823 -0.017 0.000 0.646 208 V HN 0.759 nan 8.190 nan 0.000 0.447 209 R N -0.235 120.261 120.500 -0.006 0.000 2.276 209 R HA 0.078 4.417 4.340 -0.000 0.000 0.203 209 R C 1.874 178.174 176.300 -0.000 0.000 1.017 209 R CA 0.808 56.906 56.100 -0.003 0.000 1.010 209 R CB -0.317 29.982 30.300 -0.002 0.000 0.900 209 R HN 0.499 nan 8.270 nan 0.000 0.469 210 S N 0.581 116.282 115.700 0.002 0.000 2.540 210 S HA 0.089 4.559 4.470 -0.000 0.000 0.218 210 S C 0.768 175.373 174.600 0.009 0.000 0.977 210 S CA -0.433 57.771 58.200 0.007 0.000 0.918 210 S CB 0.325 63.532 63.200 0.011 0.000 0.806 210 S HN 0.233 nan 8.310 nan 0.000 0.496 211 R N 2.100 122.603 120.500 0.004 0.000 2.522 211 R HA 0.020 4.360 4.340 -0.000 0.000 0.284 211 R C 0.264 176.562 176.300 -0.004 0.000 1.032 211 R CA 0.720 56.822 56.100 0.004 0.000 1.049 211 R CB 0.267 30.566 30.300 -0.001 0.000 0.956 211 R HN 0.301 nan 8.270 nan 0.000 0.422 212 E N 2.412 122.610 120.200 -0.004 0.000 2.453 212 E HA 0.086 4.435 4.350 -0.000 0.000 0.211 212 E C -0.519 176.037 176.600 -0.074 0.000 0.897 212 E CA -0.010 56.377 56.400 -0.023 0.000 1.063 212 E CB 1.142 30.841 29.700 -0.001 0.000 1.080 212 E HN 0.311 nan 8.360 nan 0.000 0.512 213 V N 2.570 122.430 119.914 -0.090 0.000 2.417 213 V HA 0.199 4.318 4.120 -0.000 0.000 0.291 213 V C 0.260 176.263 176.094 -0.153 0.000 1.024 213 V CA -0.834 61.323 62.300 -0.238 0.000 0.861 213 V CB 1.438 33.060 31.823 -0.335 0.000 0.985 213 V HN 0.162 nan 8.190 nan 0.000 0.436 214 S N 3.791 119.379 115.700 -0.187 0.000 2.632 214 S HA 0.340 4.810 4.470 -0.000 0.000 0.267 214 S C 1.097 175.652 174.600 -0.076 0.000 1.276 214 S CA -0.504 57.635 58.200 -0.101 0.000 0.998 214 S CB 1.593 64.735 63.200 -0.096 0.000 0.953 214 S HN 0.353 nan 8.310 nan 0.000 0.547 215 V N 1.279 121.194 119.914 0.002 0.000 2.407 215 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 215 V C 2.109 178.180 176.094 -0.038 0.000 1.055 215 V CA 2.178 64.526 62.300 0.079 0.000 1.049 215 V CB -0.985 30.906 31.823 0.112 0.000 0.662 215 V HN 0.842 nan 8.190 nan 0.000 0.455 216 D N -0.165 120.194 120.400 -0.069 0.000 2.178 216 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 216 D C 2.221 178.417 176.300 -0.172 0.000 0.980 216 D CA 1.102 55.041 54.000 -0.102 0.000 0.842 216 D CB -0.101 40.657 40.800 -0.070 0.000 0.948 216 D HN 0.573 nan 8.370 nan 0.000 0.472 217 E N 0.096 120.168 120.200 -0.213 0.000 2.107 217 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 217 E C 2.177 178.605 176.600 -0.287 0.000 0.982 217 E CA 0.862 57.112 56.400 -0.249 0.000 0.809 217 E CB -0.129 29.315 29.700 -0.427 0.000 0.756 217 E HN 0.251 nan 8.360 nan 0.000 0.459 218 G N 1.232 109.766 108.800 -0.445 0.000 2.402 218 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 218 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 218 G C 1.555 175.716 174.900 -1.232 0.000 1.162 218 G CA 0.359 44.985 45.100 -0.790 0.000 0.777 218 G HN 0.081 nan 8.290 nan 0.000 0.539 219 R N 0.446 120.407 120.500 -0.899 0.000 2.092 219 R HA 0.052 4.391 4.340 -0.000 0.000 0.231 219 R C 2.997 179.111 176.300 -0.310 0.000 1.119 219 R CA 1.061 56.856 56.100 -0.509 0.000 0.970 219 R CB -0.322 29.870 30.300 -0.180 0.000 0.864 219 R HN 0.352 nan 8.270 nan 0.000 0.440 220 A N 0.493 123.160 122.820 -0.255 0.000 1.930 220 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 220 A C 2.358 179.800 177.584 -0.237 0.000 1.175 220 A CA 1.384 53.314 52.037 -0.178 0.000 0.627 220 A CB -0.961 17.964 19.000 -0.124 0.000 0.815 220 A HN 0.521 nan 8.150 nan 0.000 0.443 221 C N -0.695 118.415 119.300 -0.318 0.000 2.425 221 C HA 0.060 4.520 4.460 -0.000 0.000 0.277 221 C C 3.165 177.740 174.990 -0.693 0.000 1.280 221 C CA 1.201 59.882 59.018 -0.561 0.000 1.744 221 C CB -1.280 26.112 27.740 -0.580 0.000 1.989 221 C HN 0.663 nan 8.230 nan 0.000 0.491 222 A N -0.513 122.054 122.820 -0.422 0.000 1.969 222 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 222 A C 2.293 179.828 177.584 -0.082 0.000 1.169 222 A CA 1.948 53.874 52.037 -0.184 0.000 0.635 222 A CB -0.656 18.334 19.000 -0.017 0.000 0.810 222 A HN 0.441 nan 8.150 nan 0.000 0.445 223 V N -0.400 119.447 119.914 -0.110 0.000 2.358 223 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 223 V C 2.579 178.662 176.094 -0.019 0.000 1.047 223 V CA 1.986 64.258 62.300 -0.046 0.000 1.035 223 V CB -0.615 31.174 31.823 -0.056 0.000 0.658 223 V HN 0.377 nan 8.190 nan 0.000 0.452 224 V N -0.655 119.221 119.914 -0.063 0.000 2.343 224 V HA -0.243 3.876 4.120 -0.000 0.000 0.247 224 V C 2.057 178.281 176.094 0.218 0.000 1.051 224 V CA 2.102 64.417 62.300 0.026 0.000 1.036 224 V CB -0.698 31.108 31.823 -0.030 0.000 0.654 224 V HN 0.526 nan 8.190 nan 0.000 0.451 225 F N -0.374 119.549 119.950 -0.045 0.000 2.780 225 F HA 0.063 4.590 4.527 -0.001 0.000 0.299 225 F C 1.281 177.068 175.800 -0.022 0.000 1.146 225 F CA 0.428 58.405 58.000 -0.039 0.000 1.428 225 F CB 0.077 39.057 39.000 -0.033 0.000 1.115 225 F HN 0.269 nan 8.300 nan 0.000 0.583 226 D N 1.443 121.940 120.400 0.162 0.000 2.735 226 D HA -0.230 4.410 4.640 -0.000 0.000 0.235 226 D C -0.428 175.932 176.300 0.100 0.000 1.175 226 D CA 0.640 54.695 54.000 0.091 0.000 0.683 226 D CB -1.120 39.717 40.800 0.061 0.000 1.008 226 D HN 0.361 nan 8.370 nan 0.000 0.416 227 C N -0.906 118.470 119.300 0.126 0.000 3.318 227 C HA 0.848 5.308 4.460 -0.000 0.000 0.329 227 C C 0.134 175.192 174.990 0.114 0.000 1.449 227 C CA -1.358 57.732 59.018 0.120 0.000 1.397 227 C CB 1.085 28.930 27.740 0.174 0.000 1.810 227 C HN 0.329 nan 8.230 nan 0.000 0.449 228 K N 0.140 120.600 120.400 0.100 0.000 2.185 228 K HA 0.670 4.990 4.320 -0.000 0.000 0.271 228 K C -1.141 175.565 176.600 0.176 0.000 1.013 228 K CA 0.004 56.349 56.287 0.097 0.000 0.943 228 K CB 0.509 33.028 32.500 0.031 0.000 0.998 228 K HN 0.610 nan 8.250 nan 0.000 0.468 229 F N 4.308 124.260 119.950 0.003 0.000 2.556 229 F HA 0.635 5.162 4.527 -0.000 0.000 0.314 229 F C -1.425 174.368 175.800 -0.012 0.000 1.106 229 F CA -1.147 56.859 58.000 0.011 0.000 0.911 229 F CB 0.897 39.911 39.000 0.024 0.000 1.190 229 F HN 0.448 nan 8.300 nan 0.000 0.448 230 I N 4.581 124.592 120.570 -0.932 0.000 2.752 230 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 230 I C -1.580 173.987 176.117 -0.916 0.000 1.219 230 I CA -0.316 60.496 61.300 -0.815 0.000 1.030 230 I CB 2.099 39.861 38.000 -0.396 0.000 1.259 230 I HN 0.621 nan 8.210 nan 0.000 0.423 231 E N 4.826 124.635 120.200 -0.651 0.000 2.191 231 E HA 0.476 4.826 4.350 -0.000 0.000 0.278 231 E C -0.950 175.533 176.600 -0.196 0.000 0.972 231 E CA -0.530 55.642 56.400 -0.380 0.000 0.804 231 E CB 2.041 31.624 29.700 -0.194 0.000 1.110 231 E HN 0.661 nan 8.360 nan 0.000 0.394 232 T N -1.081 113.380 114.554 -0.155 0.000 2.888 232 T HA 0.587 4.937 4.350 -0.000 0.000 0.288 232 T C -0.386 174.300 174.700 -0.023 0.000 1.063 232 T CA -0.937 61.120 62.100 -0.073 0.000 1.010 232 T CB 1.837 70.632 68.868 -0.123 0.000 1.214 232 T HN 0.229 nan 8.240 nan 0.000 0.533 233 S N -0.742 114.967 115.700 0.014 0.000 2.750 233 S HA 0.582 5.052 4.470 -0.000 0.000 0.276 233 S C 0.846 175.414 174.600 -0.054 0.000 1.165 233 S CA -0.164 58.029 58.200 -0.011 0.000 1.047 233 S CB 0.718 63.922 63.200 0.007 0.000 1.056 233 S HN 1.161 nan 8.310 nan 0.000 0.481 234 A N 4.187 126.948 122.820 -0.099 0.000 2.066 234 A HA 0.325 4.644 4.320 -0.000 0.000 0.218 234 A C 2.137 179.550 177.584 -0.286 0.000 1.157 234 A CA 1.470 53.387 52.037 -0.200 0.000 0.670 234 A CB -0.748 18.172 19.000 -0.134 0.000 0.804 234 A HN 1.211 nan 8.150 nan 0.000 0.453 235 A N -0.437 122.305 122.820 -0.130 0.000 1.897 235 A HA 0.127 4.447 4.320 -0.000 0.000 0.215 235 A C 1.886 179.473 177.584 0.004 0.000 1.181 235 A CA 1.222 53.219 52.037 -0.066 0.000 0.620 235 A CB -0.350 18.636 19.000 -0.023 0.000 0.821 235 A HN 0.431 nan 8.150 nan 0.000 0.443 236 L N -1.937 119.296 121.223 0.017 0.000 2.607 236 L HA 0.143 4.483 4.340 -0.000 0.000 0.228 236 L C 0.103 177.098 176.870 0.209 0.000 1.123 236 L CA -0.060 54.839 54.840 0.099 0.000 0.890 236 L CB -0.299 41.782 42.059 0.037 0.000 1.103 236 L HN 0.588 nan 8.230 nan 0.000 0.468 237 H N -1.004 118.101 119.070 0.059 0.000 2.713 237 H HA -0.237 4.319 4.556 -0.000 0.000 0.311 237 H C 0.296 175.681 175.328 0.095 0.000 1.175 237 H CA 0.501 56.584 56.048 0.060 0.000 1.143 237 H CB -1.914 27.870 29.762 0.037 0.000 1.434 237 H HN 0.362 nan 8.280 nan 0.000 0.418 238 H N 1.047 120.135 119.070 0.030 0.000 2.476 238 H HA 0.169 4.725 4.556 -0.001 0.000 0.328 238 H C 0.607 175.923 175.328 -0.020 0.000 1.073 238 H CA -0.348 55.707 56.048 0.010 0.000 1.229 238 H CB 0.543 30.300 29.762 -0.010 0.000 1.432 238 H HN 0.434 nan 8.280 nan 0.000 0.477 239 N N 3.183 121.648 118.700 -0.392 0.000 2.778 239 N HA -0.205 4.534 4.740 -0.000 0.000 0.249 239 N C 1.316 176.743 175.510 -0.138 0.000 1.069 239 N CA 1.103 53.963 53.050 -0.316 0.000 0.831 239 N CB -1.278 36.976 38.487 -0.388 0.000 1.142 239 N HN 0.374 nan 8.380 nan 0.000 0.573 240 V N 0.100 119.994 119.914 -0.033 0.000 2.427 240 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 240 V C 2.815 179.021 176.094 0.188 0.000 1.051 240 V CA 2.883 65.225 62.300 0.070 0.000 1.048 240 V CB -0.622 31.279 31.823 0.129 0.000 0.666 240 V HN 0.651 nan 8.190 nan 0.000 0.456 241 Q N -0.253 119.639 119.800 0.154 0.000 2.083 241 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 241 Q C 2.315 178.384 176.000 0.116 0.000 0.969 241 Q CA 1.918 57.843 55.803 0.204 0.000 0.838 241 Q CB -1.030 27.787 28.738 0.133 0.000 0.900 241 Q HN 0.700 nan 8.270 nan 0.000 0.436 242 A N 0.538 123.361 122.820 0.006 0.000 1.940 242 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 242 A C 2.350 179.880 177.584 -0.090 0.000 1.176 242 A CA 1.817 53.825 52.037 -0.048 0.000 0.631 242 A CB -0.551 18.384 19.000 -0.107 0.000 0.814 242 A HN 0.824 nan 8.150 nan 0.000 0.446 243 L N -1.182 119.948 121.223 -0.155 0.000 1.971 243 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 243 L C 2.152 178.782 176.870 -0.399 0.000 1.072 243 L CA 2.255 56.896 54.840 -0.331 0.000 0.758 243 L CB -1.042 40.720 42.059 -0.495 0.000 0.889 243 L HN 0.326 nan 8.230 nan 0.000 0.433 244 F N 0.240 120.119 119.950 -0.120 0.000 2.293 244 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 244 F C 2.446 178.202 175.800 -0.073 0.000 1.086 244 F CA 1.337 59.235 58.000 -0.170 0.000 1.375 244 F CB -0.527 38.274 39.000 -0.332 0.000 1.045 244 F HN 0.249 nan 8.300 nan 0.000 0.516 245 E N -0.218 120.046 120.200 0.106 0.000 2.107 245 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 245 E C 2.617 179.226 176.600 0.015 0.000 0.982 245 E CA 0.893 57.340 56.400 0.078 0.000 0.809 245 E CB -0.552 29.186 29.700 0.064 0.000 0.756 245 E HN 0.454 nan 8.360 nan 0.000 0.459 246 G N 1.037 109.814 108.800 -0.038 0.000 2.408 246 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 246 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 246 G C 1.740 176.596 174.900 -0.073 0.000 1.150 246 G CA 0.404 45.467 45.100 -0.062 0.000 0.776 246 G HN 0.099 nan 8.290 nan 0.000 0.542 247 V N 0.411 120.265 119.914 -0.100 0.000 2.343 247 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 247 V C 2.999 179.038 176.094 -0.093 0.000 1.051 247 V CA 1.479 63.715 62.300 -0.106 0.000 1.036 247 V CB -0.270 31.483 31.823 -0.116 0.000 0.654 247 V HN 0.251 nan 8.190 nan 0.000 0.451 248 V N -0.212 119.681 119.914 -0.036 0.000 2.261 248 V HA -0.274 3.845 4.120 -0.000 0.000 0.246 248 V C 2.588 178.649 176.094 -0.055 0.000 1.047 248 V CA 2.214 64.498 62.300 -0.027 0.000 1.015 248 V CB -0.737 31.146 31.823 0.101 0.000 0.642 248 V HN 0.477 nan 8.190 nan 0.000 0.446 249 R N -0.442 120.046 120.500 -0.021 0.000 2.103 249 R HA -0.221 4.119 4.340 -0.000 0.000 0.242 249 R C 2.406 178.679 176.300 -0.045 0.000 1.142 249 R CA 1.613 57.702 56.100 -0.019 0.000 0.960 249 R CB -0.398 29.896 30.300 -0.010 0.000 0.858 249 R HN 0.534 nan 8.270 nan 0.000 0.439 250 Q N 0.554 120.315 119.800 -0.064 0.000 2.050 250 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 250 Q C 2.265 178.202 176.000 -0.106 0.000 0.980 250 Q CA 1.377 57.138 55.803 -0.070 0.000 0.840 250 Q CB -0.287 28.411 28.738 -0.067 0.000 0.898 250 Q HN 0.432 nan 8.270 nan 0.000 0.424 251 I N 0.453 120.910 120.570 -0.188 0.000 2.335 251 I HA -0.305 3.864 4.170 -0.000 0.000 0.251 251 I C 2.488 178.483 176.117 -0.204 0.000 1.129 251 I CA 1.170 62.294 61.300 -0.293 0.000 1.402 251 I CB -0.139 37.455 38.000 -0.675 0.000 1.069 251 I HN 0.175 nan 8.210 nan 0.000 0.424 252 R N 0.499 120.919 120.500 -0.133 0.000 2.055 252 R HA -0.029 4.310 4.340 -0.000 0.000 0.228 252 R C 2.202 178.489 176.300 -0.021 0.000 1.143 252 R CA 1.021 57.099 56.100 -0.037 0.000 0.945 252 R CB -0.459 29.846 30.300 0.007 0.000 0.841 252 R HN 0.259 nan 8.270 nan 0.000 0.429 253 L N 0.951 122.159 121.223 -0.024 0.000 2.556 253 L HA -0.183 4.157 4.340 -0.000 0.000 0.230 253 L C 1.664 178.525 176.870 -0.015 0.000 1.163 253 L CA 0.742 55.574 54.840 -0.013 0.000 0.819 253 L CB -0.908 41.144 42.059 -0.013 0.000 0.939 253 L HN 0.249 nan 8.230 nan 0.000 0.452 254 R N 0.000 120.483 120.500 -0.028 0.000 2.786 254 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 254 R CA 0.000 56.085 56.100 -0.024 0.000 0.921 254 R CB 0.000 30.274 30.300 -0.044 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535