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 3cyq_1_C DATA FIRST_RESID 119 DATA SEQUENCE GIDPFTFENA TSDAINQDMM LYIERIAKII QKLPKRVHIN VRGFTDDTPL DATA SEQUENCE VKTRFKSHYE LAANRAYRVM KVLIQYGVNP NQLSFSSYGS TNPIAPNDSL DATA SEQUENCE ENRMKNNRVE IFFSTDANDL SKIHSILDNE FNP 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G C 0.000 174.790 174.900 -0.183 0.000 0.946 119 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 120 I N 1.575 121.979 120.570 -0.278 0.000 2.471 120 I HA 0.441 4.612 4.170 0.000 0.000 0.286 120 I C -1.021 174.969 176.117 -0.212 0.000 1.079 120 I CA -0.559 60.508 61.300 -0.388 0.000 1.398 120 I CB 0.795 38.374 38.000 -0.700 0.000 1.403 120 I HN 0.152 nan 8.210 nan 0.000 0.530 121 D N 8.720 129.041 120.400 -0.133 0.000 2.362 121 D HA 0.282 4.922 4.640 0.000 0.000 0.242 121 D C -2.170 174.041 176.300 -0.147 0.000 1.132 121 D CA -0.811 53.114 54.000 -0.125 0.000 0.907 121 D CB 0.683 41.383 40.800 -0.166 0.000 1.195 121 D HN 0.475 nan 8.370 nan 0.000 0.429 122 P HA 0.184 nan 4.420 nan 0.000 0.276 122 P C -0.565 176.625 177.300 -0.183 0.000 1.261 122 P CA -0.443 62.519 63.100 -0.231 0.000 0.800 122 P CB 0.399 32.053 31.700 -0.077 0.000 1.066 123 F N -0.516 119.539 119.950 0.175 0.000 2.424 123 F HA 0.281 4.808 4.527 0.000 0.000 0.356 123 F C 1.194 177.027 175.800 0.054 0.000 1.110 123 F CA 0.198 58.260 58.000 0.104 0.000 1.161 123 F CB -0.042 39.000 39.000 0.070 0.000 1.115 123 F HN 0.010 nan 8.300 nan 0.000 0.507 124 T N 4.164 118.774 114.554 0.094 0.000 2.859 124 T HA 0.533 4.883 4.350 0.000 0.000 0.281 124 T C -0.665 173.977 174.700 -0.097 0.000 1.005 124 T CA -0.451 61.703 62.100 0.091 0.000 1.025 124 T CB 0.662 69.565 68.868 0.058 0.000 0.977 124 T HN 0.154 nan 8.240 nan 0.000 0.458 125 F N 1.573 121.588 119.950 0.110 0.000 2.421 125 F HA 0.313 4.840 4.527 0.000 0.000 0.337 125 F C 1.775 177.619 175.800 0.073 0.000 1.105 125 F CA -0.795 57.261 58.000 0.094 0.000 1.049 125 F CB 1.212 40.269 39.000 0.094 0.000 1.139 125 F HN 0.697 nan 8.300 nan 0.000 0.479 126 E N 1.653 121.956 120.200 0.172 0.000 2.013 126 E HA -0.242 4.108 4.350 0.000 0.000 0.202 126 E C 0.132 176.807 176.600 0.126 0.000 1.018 126 E CA 1.520 57.986 56.400 0.110 0.000 0.834 126 E CB -0.331 29.422 29.700 0.087 0.000 0.770 126 E HN 0.639 nan 8.360 nan 0.000 0.459 127 N N -1.030 117.760 118.700 0.150 0.000 2.432 127 N HA 0.334 5.074 4.740 0.000 0.000 0.292 127 N C 0.323 175.919 175.510 0.143 0.000 1.193 127 N CA 0.161 53.288 53.050 0.127 0.000 0.878 127 N CB 1.301 39.850 38.487 0.103 0.000 1.252 127 N HN 0.034 nan 8.380 nan 0.000 0.520 128 A N 0.209 123.098 122.820 0.115 0.000 1.958 128 A HA -0.202 4.118 4.320 0.000 0.000 0.221 128 A C 1.694 179.346 177.584 0.113 0.000 1.178 128 A CA 2.536 54.639 52.037 0.109 0.000 0.642 128 A CB -1.490 17.568 19.000 0.097 0.000 0.816 128 A HN 0.921 nan 8.150 nan 0.000 0.453 129 T N -3.105 111.526 114.554 0.128 0.000 3.054 129 T HA 0.330 4.680 4.350 0.000 0.000 0.255 129 T C 0.641 175.479 174.700 0.231 0.000 1.035 129 T CA 0.533 62.732 62.100 0.164 0.000 0.941 129 T CB -0.325 68.633 68.868 0.149 0.000 1.026 129 T HN 0.653 nan 8.240 nan 0.000 0.533 130 S N 1.589 117.401 115.700 0.187 0.000 2.638 130 S HA 0.504 4.974 4.470 0.000 0.000 0.298 130 S C 0.007 174.692 174.600 0.140 0.000 1.111 130 S CA -0.472 57.864 58.200 0.227 0.000 1.027 130 S CB 1.800 65.126 63.200 0.210 0.000 1.064 130 S HN 0.273 nan 8.310 nan 0.000 0.525 131 D N 0.426 120.928 120.400 0.171 0.000 2.402 131 D HA 0.238 4.878 4.640 0.000 0.000 0.216 131 D C 0.583 177.101 176.300 0.363 0.000 1.128 131 D CA -0.289 53.754 54.000 0.071 0.000 0.833 131 D CB -0.240 40.565 40.800 0.009 0.000 0.971 131 D HN 0.689 nan 8.370 nan 0.000 0.503 132 A N 0.885 123.911 122.820 0.344 0.000 2.520 132 A HA 0.393 4.713 4.320 0.000 0.000 0.245 132 A C 0.221 177.958 177.584 0.255 0.000 1.072 132 A CA -0.118 52.076 52.037 0.261 0.000 0.761 132 A CB -0.064 19.043 19.000 0.178 0.000 1.004 132 A HN 0.369 nan 8.150 nan 0.000 0.499 133 I N 3.557 124.197 120.570 0.117 0.000 2.328 133 I HA 0.155 4.325 4.170 0.000 0.000 0.287 133 I C 0.169 176.263 176.117 -0.040 0.000 1.012 133 I CA -0.708 60.563 61.300 -0.049 0.000 1.195 133 I CB 1.125 39.097 38.000 -0.045 0.000 1.350 133 I HN 0.883 nan 8.210 nan 0.000 0.464 134 N N 5.071 123.733 118.700 -0.063 0.000 2.354 134 N HA 0.054 4.794 4.740 0.000 0.000 0.246 134 N C 0.500 175.994 175.510 -0.028 0.000 1.285 134 N CA -0.199 52.835 53.050 -0.028 0.000 0.925 134 N CB 0.625 39.101 38.487 -0.018 0.000 1.174 134 N HN 0.449 nan 8.380 nan 0.000 0.478 135 Q N -0.434 119.360 119.800 -0.010 0.000 2.124 135 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 135 Q C 0.721 176.718 176.000 -0.005 0.000 0.977 135 Q CA 1.770 57.571 55.803 -0.005 0.000 0.850 135 Q CB -0.110 28.630 28.738 0.002 0.000 0.901 135 Q HN 0.650 nan 8.270 nan 0.000 0.429 136 D N -0.326 120.072 120.400 -0.004 0.000 2.183 136 D HA -0.082 4.558 4.640 0.000 0.000 0.203 136 D C 1.648 177.970 176.300 0.037 0.000 0.969 136 D CA 0.926 54.929 54.000 0.005 0.000 0.842 136 D CB 0.027 40.821 40.800 -0.011 0.000 0.957 136 D HN 0.261 nan 8.370 nan 0.000 0.484 137 M N -0.223 119.394 119.600 0.028 0.000 2.435 137 M HA 0.078 4.558 4.480 0.000 0.000 0.265 137 M C 2.025 178.345 176.300 0.034 0.000 1.104 137 M CA 0.312 55.668 55.300 0.094 0.000 1.140 137 M CB -0.217 32.392 32.600 0.014 0.000 1.372 137 M HN -0.009 nan 8.290 nan 0.000 0.456 138 M N 0.639 120.216 119.600 -0.039 0.000 2.132 138 M HA -0.114 4.366 4.480 0.000 0.000 0.263 138 M C 1.826 178.049 176.300 -0.128 0.000 1.065 138 M CA 1.656 56.904 55.300 -0.088 0.000 1.122 138 M CB -0.352 32.222 32.600 -0.043 0.000 1.365 138 M HN 0.140 nan 8.290 nan 0.000 0.411 139 L N -1.576 119.611 121.223 -0.060 0.000 2.083 139 L HA -0.221 4.119 4.340 0.000 0.000 0.209 139 L C 2.347 179.228 176.870 0.019 0.000 1.083 139 L CA 1.192 55.995 54.840 -0.062 0.000 0.752 139 L CB -0.851 41.205 42.059 -0.005 0.000 0.899 139 L HN 0.332 nan 8.230 nan 0.000 0.433 140 Y N 0.541 120.826 120.300 -0.025 0.000 2.200 140 Y HA -0.189 4.361 4.550 0.000 0.000 0.290 140 Y C 2.326 178.308 175.900 0.136 0.000 1.137 140 Y CA 1.143 59.299 58.100 0.093 0.000 1.163 140 Y CB -0.213 38.356 38.460 0.182 0.000 0.988 140 Y HN 0.033 nan 8.280 nan 0.000 0.518 141 I N 0.103 120.612 120.570 -0.102 0.000 2.286 141 I HA -0.300 3.870 4.170 0.000 0.000 0.248 141 I C 2.499 178.468 176.117 -0.247 0.000 1.115 141 I CA 1.905 63.004 61.300 -0.335 0.000 1.392 141 I CB -0.437 37.253 38.000 -0.516 0.000 1.065 141 I HN 0.281 nan 8.210 nan 0.000 0.418 142 E N 1.222 121.216 120.200 -0.342 0.000 2.150 142 E HA -0.252 4.098 4.350 0.000 0.000 0.193 142 E C 2.361 178.842 176.600 -0.199 0.000 0.985 142 E CA 0.876 57.005 56.400 -0.452 0.000 0.814 142 E CB 0.055 29.266 29.700 -0.814 0.000 0.752 142 E HN 0.345 nan 8.360 nan 0.000 0.466 143 R N 0.091 120.518 120.500 -0.121 0.000 2.092 143 R HA -0.093 4.247 4.340 0.000 0.000 0.231 143 R C 2.176 178.466 176.300 -0.017 0.000 1.119 143 R CA 0.973 57.043 56.100 -0.051 0.000 0.970 143 R CB 0.011 30.330 30.300 0.031 0.000 0.864 143 R HN 0.205 nan 8.270 nan 0.000 0.440 144 I N 0.855 121.406 120.570 -0.031 0.000 2.315 144 I HA -0.142 4.028 4.170 0.000 0.000 0.248 144 I C 2.437 178.595 176.117 0.068 0.000 1.117 144 I CA 1.258 62.593 61.300 0.057 0.000 1.404 144 I CB -1.496 36.558 38.000 0.091 0.000 1.071 144 I HN 0.197 nan 8.210 nan 0.000 0.419 145 A N 0.490 123.324 122.820 0.023 0.000 1.933 145 A HA -0.239 4.081 4.320 0.000 0.000 0.218 145 A C 2.422 180.038 177.584 0.053 0.000 1.175 145 A CA 1.706 53.772 52.037 0.048 0.000 0.628 145 A CB -0.526 18.516 19.000 0.070 0.000 0.814 145 A HN 0.319 nan 8.150 nan 0.000 0.444 146 K N -0.635 119.781 120.400 0.027 0.000 2.057 146 K HA -0.103 4.217 4.320 0.000 0.000 0.207 146 K C 1.750 178.369 176.600 0.033 0.000 1.049 146 K CA 1.393 57.693 56.287 0.022 0.000 0.931 146 K CB -0.206 32.288 32.500 -0.010 0.000 0.714 146 K HN 0.367 nan 8.250 nan 0.000 0.440 147 I N 1.258 121.858 120.570 0.050 0.000 2.226 147 I HA -0.258 3.912 4.170 0.000 0.000 0.245 147 I C 2.096 178.280 176.117 0.112 0.000 1.100 147 I CA 1.470 62.821 61.300 0.085 0.000 1.374 147 I CB -0.719 37.378 38.000 0.162 0.000 1.057 147 I HN 0.236 nan 8.210 nan 0.000 0.413 148 I N 0.120 120.765 120.570 0.126 0.000 2.315 148 I HA -0.291 3.879 4.170 0.000 0.000 0.248 148 I C 2.335 178.509 176.117 0.094 0.000 1.117 148 I CA 0.987 62.370 61.300 0.139 0.000 1.404 148 I CB -0.322 37.752 38.000 0.124 0.000 1.071 148 I HN 0.298 nan 8.210 nan 0.000 0.419 149 Q N 0.647 120.488 119.800 0.067 0.000 2.364 149 Q HA -0.154 4.186 4.340 0.000 0.000 0.207 149 Q C 1.540 177.566 176.000 0.043 0.000 0.970 149 Q CA 0.955 56.787 55.803 0.048 0.000 0.888 149 Q CB 0.036 28.798 28.738 0.040 0.000 0.951 149 Q HN 0.472 nan 8.270 nan 0.000 0.469 150 K N -0.168 120.260 120.400 0.046 0.000 2.374 150 K HA 0.174 4.494 4.320 0.000 0.000 0.196 150 K C 0.046 176.670 176.600 0.039 0.000 1.023 150 K CA -0.046 56.262 56.287 0.035 0.000 1.103 150 K CB 0.518 33.032 32.500 0.023 0.000 0.848 150 K HN 0.112 nan 8.250 nan 0.000 0.528 151 L N 1.815 123.073 121.223 0.058 0.000 2.421 151 L HA 0.289 4.629 4.340 0.000 0.000 0.263 151 L C -2.147 174.759 176.870 0.060 0.000 1.122 151 L CA -2.378 52.498 54.840 0.061 0.000 0.804 151 L CB 0.095 42.215 42.059 0.101 0.000 1.150 151 L HN -0.207 nan 8.230 nan 0.000 0.457 152 P HA 0.007 nan 4.420 nan 0.000 0.265 152 P C -0.115 177.233 177.300 0.080 0.000 1.187 152 P CA -0.038 63.098 63.100 0.060 0.000 0.766 152 P CB 0.417 32.150 31.700 0.056 0.000 0.820 153 K N 2.453 122.896 120.400 0.072 0.000 2.160 153 K HA -0.175 4.145 4.320 0.000 0.000 0.206 153 K C 1.381 178.062 176.600 0.135 0.000 1.047 153 K CA 1.401 57.737 56.287 0.081 0.000 0.930 153 K CB -0.265 32.276 32.500 0.068 0.000 0.720 153 K HN 0.354 nan 8.250 nan 0.000 0.450 154 R N 1.062 121.645 120.500 0.139 0.000 2.313 154 R HA 0.087 4.427 4.340 0.000 0.000 0.199 154 R C -0.138 176.309 176.300 0.244 0.000 0.958 154 R CA -0.031 56.175 56.100 0.177 0.000 1.047 154 R CB 0.240 30.600 30.300 0.099 0.000 0.955 154 R HN -0.057 nan 8.270 nan 0.000 0.481 155 V N 2.112 122.166 119.914 0.233 0.000 2.455 155 V HA 0.060 4.180 4.120 0.000 0.000 0.273 155 V C 0.418 176.719 176.094 0.346 0.000 1.045 155 V CA -0.123 62.335 62.300 0.263 0.000 0.976 155 V CB 0.671 32.627 31.823 0.221 0.000 0.993 155 V HN 0.259 nan 8.190 nan 0.000 0.475 156 H N 4.759 123.910 119.070 0.135 0.000 2.544 156 H HA 0.577 5.133 4.556 0.000 0.000 0.342 156 H C -0.816 174.586 175.328 0.123 0.000 1.185 156 H CA -0.947 55.171 56.048 0.116 0.000 1.264 156 H CB 2.316 32.131 29.762 0.089 0.000 1.607 156 H HN 0.352 nan 8.280 nan 0.000 0.550 157 I N 2.208 122.871 120.570 0.153 0.000 2.447 157 I HA 0.078 4.248 4.170 0.000 0.000 0.287 157 I C -0.146 176.023 176.117 0.086 0.000 1.023 157 I CA -0.377 60.955 61.300 0.053 0.000 1.083 157 I CB 1.556 39.552 38.000 -0.006 0.000 1.245 157 I HN 0.549 nan 8.210 nan 0.000 0.434 158 N N 6.085 124.844 118.700 0.098 0.000 2.424 158 N HA 0.390 5.130 4.740 0.000 0.000 0.271 158 N C -1.212 174.388 175.510 0.150 0.000 0.985 158 N CA -0.339 52.789 53.050 0.129 0.000 0.921 158 N CB 1.952 40.519 38.487 0.133 0.000 1.149 158 N HN 0.271 nan 8.380 nan 0.000 0.492 159 V N 4.678 124.699 119.914 0.178 0.000 2.364 159 V HA 0.391 4.511 4.120 0.000 0.000 0.272 159 V C 0.310 176.545 176.094 0.236 0.000 1.036 159 V CA -0.477 61.956 62.300 0.221 0.000 0.880 159 V CB 0.586 32.540 31.823 0.219 0.000 0.991 159 V HN 0.561 nan 8.190 nan 0.000 0.460 160 R N 3.214 123.856 120.500 0.237 0.000 2.494 160 R HA 0.676 5.016 4.340 0.000 0.000 0.305 160 R C 0.176 176.535 176.300 0.100 0.000 0.959 160 R CA -0.505 55.674 56.100 0.131 0.000 0.864 160 R CB 2.243 32.567 30.300 0.039 0.000 1.159 160 R HN 0.846 nan 8.270 nan 0.000 0.446 161 G N 2.601 111.358 108.800 -0.072 0.000 2.379 161 G HA2 0.652 4.613 3.960 0.000 0.000 0.327 161 G HA3 0.652 4.613 3.960 0.000 0.000 0.327 161 G C -0.983 173.718 174.900 -0.332 0.000 1.145 161 G CA -0.318 44.748 45.100 -0.056 0.000 0.905 161 G HN 0.367 nan 8.290 nan 0.000 0.466 162 F N -0.145 119.834 119.950 0.048 0.000 2.629 162 F HA 0.731 5.258 4.527 -0.000 0.000 0.316 162 F C 0.553 176.332 175.800 -0.035 0.000 1.081 162 F CA -0.788 57.220 58.000 0.013 0.000 0.954 162 F CB 2.875 41.882 39.000 0.011 0.000 1.337 162 F HN 0.654 nan 8.300 nan 0.000 0.474 163 T N -2.641 111.996 114.554 0.138 0.000 2.887 163 T HA 0.544 4.894 4.350 0.000 0.000 0.292 163 T C -0.906 173.800 174.700 0.011 0.000 1.087 163 T CA -0.875 61.259 62.100 0.057 0.000 1.009 163 T CB 1.891 70.799 68.868 0.066 0.000 1.203 163 T HN 0.573 nan 8.240 nan 0.000 0.518 164 D N -0.000 120.400 120.400 -0.000 0.000 2.376 164 D HA 0.205 4.845 4.640 0.000 0.000 0.268 164 D C 0.298 176.492 176.300 -0.176 0.000 1.252 164 D CA -0.276 53.696 54.000 -0.047 0.000 1.041 164 D CB -0.038 40.764 40.800 0.002 0.000 1.109 164 D HN 0.690 nan 8.370 nan 0.000 0.552 165 D N -2.525 117.785 120.400 -0.151 0.000 2.525 165 D HA 0.073 4.713 4.640 0.000 0.000 0.229 165 D C 0.027 176.302 176.300 -0.042 0.000 1.202 165 D CA -0.474 53.381 54.000 -0.241 0.000 0.828 165 D CB -0.785 39.919 40.800 -0.160 0.000 1.008 165 D HN 0.374 nan 8.370 nan 0.000 0.493 166 T N -1.360 113.240 114.554 0.077 0.000 2.884 166 T HA 0.424 4.774 4.350 0.000 0.000 0.298 166 T C -2.354 172.477 174.700 0.219 0.000 0.998 166 T CA -1.535 60.641 62.100 0.126 0.000 1.124 166 T CB 1.025 69.951 68.868 0.097 0.000 0.931 166 T HN -0.196 nan 8.240 nan 0.000 0.531 167 P HA 0.125 nan 4.420 nan 0.000 0.267 167 P C 0.117 177.461 177.300 0.073 0.000 1.200 167 P CA -0.244 62.932 63.100 0.126 0.000 0.772 167 P CB 0.281 32.027 31.700 0.077 0.000 0.855 168 L N 2.033 123.257 121.223 0.001 0.000 2.922 168 L HA 0.090 4.430 4.340 0.000 0.000 0.244 168 L C 0.858 177.733 176.870 0.009 0.000 1.324 168 L CA -0.278 54.547 54.840 -0.025 0.000 1.172 168 L CB -0.526 41.471 42.059 -0.103 0.000 1.545 168 L HN 0.207 nan 8.230 nan 0.000 0.438 169 V N 1.579 121.507 119.914 0.024 0.000 2.740 169 V HA 0.210 4.330 4.120 0.000 0.000 0.303 169 V C 1.191 177.294 176.094 0.015 0.000 1.054 169 V CA 0.513 62.824 62.300 0.018 0.000 1.106 169 V CB 0.634 32.471 31.823 0.023 0.000 0.957 169 V HN 0.705 nan 8.190 nan 0.000 0.486 170 K N 2.423 122.824 120.400 0.002 0.000 3.148 170 K HA -0.167 4.153 4.320 0.000 0.000 0.267 170 K C 0.165 176.755 176.600 -0.016 0.000 0.996 170 K CA 1.604 57.887 56.287 -0.006 0.000 0.737 170 K CB -2.915 29.586 32.500 0.002 0.000 1.308 170 K HN 2.097 nan 8.250 nan 0.000 0.470 171 T N -4.453 110.083 114.554 -0.030 0.000 2.896 171 T HA 0.649 4.999 4.350 0.000 0.000 0.297 171 T C 0.655 175.267 174.700 -0.147 0.000 1.108 171 T CA -0.264 61.794 62.100 -0.070 0.000 1.004 171 T CB 1.924 70.803 68.868 0.018 0.000 1.159 171 T HN 0.444 nan 8.240 nan 0.000 0.499 172 R N 0.024 120.330 120.500 -0.323 0.000 2.148 172 R HA 0.122 4.462 4.340 0.000 0.000 0.227 172 R C -0.204 175.898 176.300 -0.330 0.000 1.103 172 R CA 0.530 56.404 56.100 -0.376 0.000 0.983 172 R CB -0.271 29.713 30.300 -0.527 0.000 0.874 172 R HN 0.659 nan 8.270 nan 0.000 0.451 173 F N 0.981 120.910 119.950 -0.036 0.000 2.495 173 F HA 0.123 4.650 4.527 0.000 0.000 0.365 173 F C 1.333 177.096 175.800 -0.062 0.000 1.090 173 F CA -0.173 57.798 58.000 -0.048 0.000 1.235 173 F CB 1.084 40.047 39.000 -0.062 0.000 1.119 173 F HN -0.184 nan 8.300 nan 0.000 0.562 174 K N 0.908 121.393 120.400 0.140 0.000 2.393 174 K HA 0.093 4.413 4.320 0.000 0.000 0.193 174 K C -0.073 176.546 176.600 0.032 0.000 1.026 174 K CA 0.206 56.527 56.287 0.057 0.000 1.064 174 K CB 0.321 32.847 32.500 0.044 0.000 0.833 174 K HN 0.667 nan 8.250 nan 0.000 0.521 175 S N -1.745 113.973 115.700 0.030 0.000 2.588 175 S HA 0.248 4.718 4.470 0.000 0.000 0.269 175 S C 0.379 174.911 174.600 -0.113 0.000 1.157 175 S CA -0.979 57.214 58.200 -0.013 0.000 0.824 175 S CB 0.860 64.128 63.200 0.113 0.000 1.126 175 S HN 0.047 nan 8.310 nan 0.000 0.464 176 H N 0.247 119.310 119.070 -0.013 0.000 2.421 176 H HA -0.057 4.499 4.556 0.000 0.000 0.298 176 H C 1.211 176.437 175.328 -0.171 0.000 1.087 176 H CA 2.229 58.206 56.048 -0.119 0.000 1.330 176 H CB -0.263 29.401 29.762 -0.163 0.000 1.388 176 H HN 0.724 nan 8.280 nan 0.000 0.526 177 Y N 1.523 121.845 120.300 0.037 0.000 2.165 177 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 177 Y C 2.702 178.560 175.900 -0.070 0.000 1.155 177 Y CA 1.202 59.285 58.100 -0.029 0.000 1.164 177 Y CB -0.000 38.439 38.460 -0.035 0.000 0.978 177 Y HN 0.238 nan 8.280 nan 0.000 0.513 178 E N -0.323 119.923 120.200 0.077 0.000 2.077 178 E HA -0.229 4.121 4.350 0.000 0.000 0.193 178 E C 2.040 178.474 176.600 -0.276 0.000 0.989 178 E CA 1.174 57.570 56.400 -0.007 0.000 0.800 178 E CB -0.307 29.451 29.700 0.097 0.000 0.746 178 E HN 0.288 nan 8.360 nan 0.000 0.452 179 L N 1.141 122.060 121.223 -0.506 0.000 1.994 179 L HA -0.142 4.198 4.340 0.000 0.000 0.208 179 L C 2.225 178.782 176.870 -0.520 0.000 1.071 179 L CA 2.206 56.479 54.840 -0.944 0.000 0.745 179 L CB -0.792 40.851 42.059 -0.695 0.000 0.892 179 L HN 0.028 nan 8.230 nan 0.000 0.431 180 A N -0.545 122.110 122.820 -0.276 0.000 1.933 180 A HA -0.096 4.224 4.320 0.000 0.000 0.218 180 A C 2.441 179.969 177.584 -0.092 0.000 1.175 180 A CA 1.904 53.837 52.037 -0.174 0.000 0.628 180 A CB -1.173 17.755 19.000 -0.120 0.000 0.814 180 A HN 0.612 nan 8.150 nan 0.000 0.444 181 A N 0.240 123.043 122.820 -0.028 0.000 1.898 181 A HA -0.187 4.133 4.320 0.000 0.000 0.216 181 A C 1.878 179.475 177.584 0.023 0.000 1.181 181 A CA 1.905 54.012 52.037 0.117 0.000 0.620 181 A CB -0.716 18.386 19.000 0.169 0.000 0.819 181 A HN 0.598 nan 8.150 nan 0.000 0.442 182 N N -0.513 118.134 118.700 -0.088 0.000 2.188 182 N HA -0.095 4.645 4.740 0.000 0.000 0.184 182 N C 1.865 177.339 175.510 -0.060 0.000 1.018 182 N CA 1.306 54.326 53.050 -0.049 0.000 0.858 182 N CB -0.229 38.238 38.487 -0.033 0.000 0.989 182 N HN 0.486 nan 8.380 nan 0.000 0.426 183 R N 0.428 120.805 120.500 -0.204 0.000 2.070 183 R HA -0.036 4.304 4.340 0.000 0.000 0.233 183 R C 2.214 178.501 176.300 -0.023 0.000 1.137 183 R CA 1.462 57.397 56.100 -0.274 0.000 0.945 183 R CB -0.479 29.437 30.300 -0.641 0.000 0.845 183 R HN 0.217 nan 8.270 nan 0.000 0.430 184 A N 0.600 123.434 122.820 0.023 0.000 1.877 184 A HA -0.235 4.085 4.320 0.000 0.000 0.216 184 A C 2.063 179.650 177.584 0.005 0.000 1.186 184 A CA 1.451 53.564 52.037 0.126 0.000 0.620 184 A CB -0.856 18.298 19.000 0.256 0.000 0.822 184 A HN 0.511 nan 8.150 nan 0.000 0.443 185 Y N 0.581 120.657 120.300 -0.373 0.000 2.165 185 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 185 Y C 2.440 178.167 175.900 -0.288 0.000 1.155 185 Y CA 2.102 59.785 58.100 -0.695 0.000 1.164 185 Y CB -0.360 37.517 38.460 -0.971 0.000 0.978 185 Y HN 0.256 nan 8.280 nan 0.000 0.513 186 R N -0.574 119.734 120.500 -0.320 0.000 2.073 186 R HA -0.127 4.213 4.340 0.000 0.000 0.234 186 R C 2.248 178.427 176.300 -0.201 0.000 1.134 186 R CA 1.688 57.624 56.100 -0.274 0.000 0.952 186 R CB -0.679 29.610 30.300 -0.018 0.000 0.850 186 R HN 0.274 nan 8.270 nan 0.000 0.433 187 V N 1.453 121.316 119.914 -0.085 0.000 2.287 187 V HA -0.330 3.790 4.120 0.000 0.000 0.248 187 V C 2.414 178.421 176.094 -0.144 0.000 1.053 187 V CA 1.984 64.212 62.300 -0.119 0.000 1.027 187 V CB -0.455 31.351 31.823 -0.029 0.000 0.646 187 V HN 0.398 nan 8.190 nan 0.000 0.447 188 M N -0.337 119.190 119.600 -0.123 0.000 2.108 188 M HA -0.265 4.215 4.480 0.000 0.000 0.261 188 M C 2.354 178.553 176.300 -0.169 0.000 1.066 188 M CA 2.168 57.409 55.300 -0.099 0.000 1.107 188 M CB -0.275 32.304 32.600 -0.035 0.000 1.356 188 M HN 0.281 nan 8.290 nan 0.000 0.406 189 K N -0.405 119.795 120.400 -0.334 0.000 2.032 189 K HA -0.157 4.163 4.320 0.000 0.000 0.209 189 K C 1.592 178.088 176.600 -0.172 0.000 1.048 189 K CA 1.852 57.948 56.287 -0.319 0.000 0.927 189 K CB -0.117 32.055 32.500 -0.546 0.000 0.712 189 K HN 0.278 nan 8.250 nan 0.000 0.441 190 V N 1.719 121.550 119.914 -0.139 0.000 2.343 190 V HA -0.252 3.868 4.120 0.000 0.000 0.247 190 V C 2.319 178.448 176.094 0.059 0.000 1.051 190 V CA 1.593 63.876 62.300 -0.029 0.000 1.036 190 V CB -0.395 31.413 31.823 -0.024 0.000 0.654 190 V HN 0.319 nan 8.190 nan 0.000 0.451 191 L N -0.549 120.669 121.223 -0.008 0.000 2.043 191 L HA -0.235 4.105 4.340 0.000 0.000 0.212 191 L C 2.353 179.242 176.870 0.032 0.000 1.075 191 L CA 1.815 56.672 54.840 0.028 0.000 0.752 191 L CB -0.555 41.503 42.059 -0.001 0.000 0.891 191 L HN 0.275 nan 8.230 nan 0.000 0.432 192 I N -0.919 119.640 120.570 -0.018 0.000 2.315 192 I HA -0.303 3.867 4.170 0.000 0.000 0.248 192 I C 2.636 178.716 176.117 -0.061 0.000 1.117 192 I CA 1.085 62.366 61.300 -0.031 0.000 1.404 192 I CB -0.232 37.740 38.000 -0.045 0.000 1.071 192 I HN 0.350 nan 8.210 nan 0.000 0.419 193 Q N 0.269 120.008 119.800 -0.102 0.000 2.084 193 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 193 Q C 1.259 177.039 176.000 -0.367 0.000 0.978 193 Q CA 1.765 57.422 55.803 -0.245 0.000 0.844 193 Q CB 0.010 28.563 28.738 -0.308 0.000 0.898 193 Q HN 0.546 nan 8.270 nan 0.000 0.426 194 Y N -1.578 118.695 120.300 -0.045 0.000 2.495 194 Y HA 0.265 4.815 4.550 0.000 0.000 0.293 194 Y C 1.077 176.963 175.900 -0.023 0.000 1.186 194 Y CA 0.347 58.427 58.100 -0.034 0.000 1.266 194 Y CB 0.960 39.397 38.460 -0.039 0.000 1.101 194 Y HN 0.272 nan 8.280 nan 0.000 0.517 195 G N -0.820 108.008 108.800 0.047 0.000 2.192 195 G HA2 -0.235 3.725 3.960 0.000 0.000 0.193 195 G HA3 -0.235 3.725 3.960 0.000 0.000 0.193 195 G C -0.211 174.705 174.900 0.027 0.000 0.999 195 G CA -0.204 44.913 45.100 0.030 0.000 0.659 195 G HN 0.039 nan 8.290 nan 0.000 0.503 196 V N 1.924 121.857 119.914 0.032 0.000 2.521 196 V HA 0.300 4.420 4.120 0.000 0.000 0.286 196 V C 0.987 177.083 176.094 0.003 0.000 1.034 196 V CA -0.374 61.938 62.300 0.021 0.000 1.045 196 V CB 1.229 33.068 31.823 0.027 0.000 0.974 196 V HN 0.462 nan 8.190 nan 0.000 0.480 197 N N 7.290 125.987 118.700 -0.006 0.000 2.411 197 N HA 0.060 4.800 4.740 0.000 0.000 0.265 197 N C -1.525 173.971 175.510 -0.023 0.000 1.266 197 N CA -1.413 51.627 53.050 -0.015 0.000 0.889 197 N CB 1.252 39.727 38.487 -0.022 0.000 1.069 197 N HN 0.284 nan 8.380 nan 0.000 0.476 198 P HA -0.141 nan 4.420 nan 0.000 0.217 198 P C 0.932 178.232 177.300 0.000 0.000 1.148 198 P CA 1.045 64.150 63.100 0.008 0.000 0.828 198 P CB 0.163 31.876 31.700 0.022 0.000 0.783 199 N N -0.398 118.295 118.700 -0.012 0.000 2.192 199 N HA -0.198 4.542 4.740 0.000 0.000 0.188 199 N C 1.499 176.913 175.510 -0.160 0.000 1.013 199 N CA 1.335 54.378 53.050 -0.012 0.000 0.863 199 N CB -0.437 38.057 38.487 0.013 0.000 0.990 199 N HN 0.228 nan 8.380 nan 0.000 0.430 200 Q N -0.955 118.672 119.800 -0.289 0.000 2.403 200 Q HA 0.175 4.515 4.340 0.000 0.000 0.203 200 Q C -0.289 175.568 176.000 -0.237 0.000 0.932 200 Q CA 0.144 55.584 55.803 -0.606 0.000 0.945 200 Q CB 0.538 29.048 28.738 -0.380 0.000 1.045 200 Q HN 0.367 nan 8.270 nan 0.000 0.511 201 L N 0.455 121.646 121.223 -0.054 0.000 2.334 201 L HA 0.454 4.794 4.340 0.000 0.000 0.273 201 L C -0.160 176.778 176.870 0.114 0.000 1.013 201 L CA -0.631 54.237 54.840 0.047 0.000 0.816 201 L CB 1.919 44.009 42.059 0.052 0.000 1.278 201 L HN -0.031 nan 8.230 nan 0.000 0.431 202 S N 0.871 116.657 115.700 0.143 0.000 2.638 202 S HA 0.792 5.262 4.470 0.000 0.000 0.274 202 S C -1.029 173.707 174.600 0.226 0.000 1.157 202 S CA -0.810 57.483 58.200 0.156 0.000 0.826 202 S CB 2.054 65.299 63.200 0.075 0.000 1.139 202 S HN 0.447 nan 8.310 nan 0.000 0.474 203 F N -1.021 118.970 119.950 0.069 0.000 2.576 203 F HA 0.937 5.464 4.527 0.000 0.000 0.313 203 F C -0.898 174.921 175.800 0.031 0.000 1.078 203 F CA -0.757 57.284 58.000 0.069 0.000 0.921 203 F CB 1.725 40.788 39.000 0.106 0.000 1.232 203 F HN 0.602 nan 8.300 nan 0.000 0.459 204 S N 1.243 116.972 115.700 0.048 0.000 2.548 204 S HA 0.571 5.041 4.470 0.000 0.000 0.276 204 S C -1.284 173.291 174.600 -0.041 0.000 1.129 204 S CA -0.848 57.277 58.200 -0.124 0.000 0.931 204 S CB 1.702 64.853 63.200 -0.081 0.000 1.068 204 S HN 0.865 nan 8.310 nan 0.000 0.480 205 S N 1.077 116.691 115.700 -0.144 0.000 2.462 205 S HA 0.577 5.047 4.470 0.000 0.000 0.294 205 S C -0.818 173.635 174.600 -0.245 0.000 1.144 205 S CA -0.399 57.749 58.200 -0.086 0.000 1.088 205 S CB 0.326 63.569 63.200 0.072 0.000 1.009 205 S HN 0.702 nan 8.310 nan 0.000 0.484 206 Y N 3.451 123.590 120.300 -0.267 0.000 2.500 206 Y HA 0.323 4.873 4.550 -0.000 0.000 0.246 206 Y C 1.702 177.366 175.900 -0.394 0.000 1.146 206 Y CA 0.236 58.194 58.100 -0.238 0.000 1.230 206 Y CB 0.338 38.506 38.460 -0.487 0.000 1.214 206 Y HN 1.049 nan 8.280 nan 0.000 0.526 207 G N 1.156 109.701 108.800 -0.424 0.000 2.574 207 G HA2 -0.399 3.561 3.960 0.000 0.000 0.286 207 G HA3 -0.399 3.561 3.960 0.000 0.000 0.286 207 G C 1.144 175.883 174.900 -0.269 0.000 1.212 207 G CA 0.668 45.388 45.100 -0.633 0.000 0.979 207 G HN 0.563 nan 8.290 nan 0.000 0.557 208 S N -0.017 115.498 115.700 -0.308 0.000 2.575 208 S HA 0.388 4.858 4.470 0.000 0.000 0.215 208 S C 1.225 175.769 174.600 -0.094 0.000 0.966 208 S CA 1.213 59.279 58.200 -0.222 0.000 0.911 208 S CB -0.362 62.562 63.200 -0.460 0.000 0.780 208 S HN 1.978 nan 8.310 nan 0.000 0.514 209 T N 0.879 115.404 114.554 -0.049 0.000 2.813 209 T HA 0.254 4.604 4.350 0.000 0.000 0.297 209 T C 0.345 175.142 174.700 0.163 0.000 1.036 209 T CA -0.326 61.810 62.100 0.060 0.000 1.044 209 T CB -0.133 68.807 68.868 0.120 0.000 0.993 209 T HN 0.393 nan 8.240 nan 0.000 0.535 210 N N 0.287 119.057 118.700 0.117 0.000 2.740 210 N HA -0.099 4.641 4.740 0.000 0.000 0.248 210 N C -2.420 173.061 175.510 -0.048 0.000 1.062 210 N CA 0.383 53.474 53.050 0.068 0.000 0.704 210 N CB -1.379 37.196 38.487 0.146 0.000 0.968 210 N HN 0.635 nan 8.380 nan 0.000 0.547 211 P HA 0.019 nan 4.420 nan 0.000 0.268 211 P C 1.439 178.665 177.300 -0.124 0.000 1.208 211 P CA 0.021 63.069 63.100 -0.087 0.000 0.777 211 P CB 0.411 32.079 31.700 -0.053 0.000 0.875 212 I N -1.444 119.035 120.570 -0.151 0.000 3.228 212 I HA 0.364 4.534 4.170 0.000 0.000 0.279 212 I C 0.718 176.785 176.117 -0.084 0.000 1.221 212 I CA 0.126 61.347 61.300 -0.133 0.000 1.458 212 I CB -0.024 37.878 38.000 -0.163 0.000 1.105 212 I HN 0.139 nan 8.210 nan 0.000 0.445 213 A N 2.039 124.818 122.820 -0.069 0.000 2.469 213 A HA 0.794 5.114 4.320 0.000 0.000 0.299 213 A C -2.750 174.811 177.584 -0.038 0.000 1.098 213 A CA -1.614 50.395 52.037 -0.047 0.000 0.737 213 A CB 0.764 19.740 19.000 -0.039 0.000 1.312 213 A HN -0.049 nan 8.150 nan 0.000 0.414 214 P HA 0.122 nan 4.420 nan 0.000 0.269 214 P C -0.520 176.768 177.300 -0.020 0.000 1.215 214 P CA 0.030 63.116 63.100 -0.023 0.000 0.780 214 P CB 0.376 32.065 31.700 -0.018 0.000 0.898 215 N N 0.619 119.307 118.700 -0.020 0.000 2.597 215 N HA -0.012 4.728 4.740 0.000 0.000 0.269 215 N C 0.564 176.069 175.510 -0.008 0.000 1.204 215 N CA -0.145 52.895 53.050 -0.016 0.000 0.947 215 N CB -0.194 38.278 38.487 -0.026 0.000 1.258 215 N HN 0.459 nan 8.380 nan 0.000 0.508 216 D N -1.143 119.253 120.400 -0.007 0.000 2.389 216 D HA -0.015 4.625 4.640 0.000 0.000 0.206 216 D C 0.168 176.468 176.300 0.000 0.000 1.055 216 D CA 0.129 54.127 54.000 -0.003 0.000 0.856 216 D CB 0.166 40.963 40.800 -0.005 0.000 0.957 216 D HN 0.141 nan 8.370 nan 0.000 0.509 217 S N -0.869 114.832 115.700 0.001 0.000 2.579 217 S HA 0.337 4.807 4.470 0.000 0.000 0.272 217 S C 0.472 175.076 174.600 0.007 0.000 1.141 217 S CA -0.828 57.374 58.200 0.004 0.000 0.843 217 S CB 1.817 65.018 63.200 0.001 0.000 1.122 217 S HN -0.083 nan 8.310 nan 0.000 0.468 218 L N 1.747 122.977 121.223 0.011 0.000 2.012 218 L HA -0.020 4.320 4.340 0.000 0.000 0.210 218 L C 2.550 179.430 176.870 0.016 0.000 1.073 218 L CA 2.565 57.416 54.840 0.017 0.000 0.748 218 L CB -1.248 40.822 42.059 0.019 0.000 0.891 218 L HN 1.074 nan 8.230 nan 0.000 0.431 219 E N -0.995 119.211 120.200 0.010 0.000 2.106 219 E HA -0.235 4.115 4.350 0.000 0.000 0.192 219 E C 1.897 178.499 176.600 0.004 0.000 0.984 219 E CA 1.522 57.927 56.400 0.007 0.000 0.806 219 E CB -0.135 29.566 29.700 0.002 0.000 0.750 219 E HN 0.686 nan 8.360 nan 0.000 0.458 220 N N -0.288 118.412 118.700 -0.000 0.000 2.216 220 N HA -0.063 4.678 4.740 0.000 0.000 0.183 220 N C 1.973 177.480 175.510 -0.004 0.000 1.017 220 N CA 0.450 53.496 53.050 -0.007 0.000 0.861 220 N CB 0.079 38.559 38.487 -0.011 0.000 0.986 220 N HN 0.070 nan 8.380 nan 0.000 0.428 221 R N 0.267 120.770 120.500 0.005 0.000 2.096 221 R HA -0.030 4.311 4.340 0.000 0.000 0.235 221 R C 1.858 178.174 176.300 0.026 0.000 1.127 221 R CA 0.963 57.070 56.100 0.011 0.000 0.968 221 R CB -0.090 30.220 30.300 0.017 0.000 0.861 221 R HN 0.284 nan 8.270 nan 0.000 0.440 222 M N 0.739 120.358 119.600 0.032 0.000 2.159 222 M HA -0.135 4.345 4.480 0.000 0.000 0.263 222 M C 1.804 178.134 176.300 0.049 0.000 1.063 222 M CA 1.604 56.934 55.300 0.051 0.000 1.110 222 M CB -0.809 31.818 32.600 0.044 0.000 1.374 222 M HN -0.012 nan 8.290 nan 0.000 0.411 223 K N 0.323 120.735 120.400 0.020 0.000 2.160 223 K HA -0.145 4.175 4.320 0.000 0.000 0.206 223 K C 1.704 178.303 176.600 -0.001 0.000 1.047 223 K CA 1.158 57.446 56.287 0.001 0.000 0.930 223 K CB -0.239 32.247 32.500 -0.024 0.000 0.720 223 K HN 0.355 nan 8.250 nan 0.000 0.450 224 N N 0.699 119.402 118.700 0.005 0.000 2.409 224 N HA -0.057 4.683 4.740 0.000 0.000 0.179 224 N C -0.035 175.516 175.510 0.069 0.000 1.032 224 N CA 0.534 53.585 53.050 0.001 0.000 0.898 224 N CB -0.001 38.480 38.487 -0.011 0.000 0.971 224 N HN 0.135 nan 8.380 nan 0.000 0.441 225 N N 2.548 121.310 118.700 0.103 0.000 2.663 225 N HA 0.039 4.779 4.740 0.000 0.000 0.250 225 N C -0.005 175.675 175.510 0.284 0.000 1.129 225 N CA 0.172 53.319 53.050 0.161 0.000 0.995 225 N CB 0.484 39.067 38.487 0.161 0.000 1.324 225 N HN 0.297 nan 8.380 nan 0.000 0.512 226 R N -0.465 120.221 120.500 0.310 0.000 2.733 226 R HA 0.470 4.810 4.340 0.000 0.000 0.272 226 R C -1.984 174.615 176.300 0.498 0.000 1.029 226 R CA -0.633 55.727 56.100 0.434 0.000 0.888 226 R CB 0.488 30.931 30.300 0.238 0.000 1.251 226 R HN -0.109 nan 8.270 nan 0.000 0.464 227 V N 1.146 121.406 119.914 0.577 0.000 2.555 227 V HA 0.486 4.606 4.120 0.000 0.000 0.302 227 V C -0.191 176.144 176.094 0.402 0.000 1.038 227 V CA -0.677 61.954 62.300 0.552 0.000 0.887 227 V CB 1.855 34.058 31.823 0.633 0.000 0.991 227 V HN 0.719 nan 8.190 nan 0.000 0.434 228 E N 3.699 124.146 120.200 0.412 0.000 2.244 228 E HA 0.542 4.892 4.350 0.000 0.000 0.266 228 E C -1.371 175.400 176.600 0.286 0.000 0.914 228 E CA -0.951 55.611 56.400 0.270 0.000 0.794 228 E CB 2.457 32.382 29.700 0.375 0.000 1.210 228 E HN 0.322 nan 8.360 nan 0.000 0.414 229 I N 2.476 123.103 120.570 0.095 0.000 2.321 229 I HA 0.267 4.437 4.170 0.000 0.000 0.291 229 I C -0.617 175.436 176.117 -0.105 0.000 0.998 229 I CA -0.508 60.778 61.300 -0.025 0.000 1.227 229 I CB -0.258 37.599 38.000 -0.239 0.000 1.368 229 I HN 0.420 nan 8.210 nan 0.000 0.466 230 F N 6.255 126.079 119.950 -0.210 0.000 2.427 230 F HA 0.477 5.004 4.527 -0.000 0.000 0.346 230 F C 0.063 175.707 175.800 -0.261 0.000 1.120 230 F CA -0.586 57.320 58.000 -0.156 0.000 1.033 230 F CB 1.066 40.068 39.000 0.003 0.000 1.126 230 F HN 0.165 nan 8.300 nan 0.000 0.462 231 F N 1.374 121.402 119.950 0.130 0.000 2.396 231 F HA 0.373 4.900 4.527 -0.000 0.000 0.343 231 F C 0.601 176.488 175.800 0.146 0.000 1.104 231 F CA -0.540 57.532 58.000 0.120 0.000 1.161 231 F CB 1.404 40.436 39.000 0.054 0.000 1.146 231 F HN 0.281 nan 8.300 nan 0.000 0.522 232 S N 2.374 118.260 115.700 0.311 0.000 2.520 232 S HA 0.546 5.016 4.470 0.000 0.000 0.324 232 S C -0.576 174.141 174.600 0.195 0.000 1.069 232 S CA -0.268 58.065 58.200 0.221 0.000 1.121 232 S CB 0.599 63.905 63.200 0.177 0.000 0.971 232 S HN 0.773 nan 8.310 nan 0.000 0.463 233 T N 3.086 117.730 114.554 0.149 0.000 2.916 233 T HA 0.472 4.822 4.350 0.000 0.000 0.305 233 T C -1.145 173.595 174.700 0.068 0.000 1.119 233 T CA -0.735 61.431 62.100 0.110 0.000 1.008 233 T CB 1.304 70.228 68.868 0.094 0.000 1.129 233 T HN 0.776 nan 8.240 nan 0.000 0.480 234 D N 2.297 122.727 120.400 0.050 0.000 2.398 234 D HA 0.448 5.088 4.640 0.000 0.000 0.247 234 D C 1.519 177.832 176.300 0.021 0.000 1.227 234 D CA -0.025 53.994 54.000 0.032 0.000 0.980 234 D CB 0.483 41.299 40.800 0.026 0.000 1.106 234 D HN 0.558 nan 8.370 nan 0.000 0.493 235 A N 0.656 123.483 122.820 0.013 0.000 1.972 235 A HA -0.220 4.100 4.320 0.000 0.000 0.219 235 A C 1.778 179.361 177.584 -0.001 0.000 1.169 235 A CA 1.305 53.343 52.037 0.002 0.000 0.635 235 A CB -0.647 18.353 19.000 -0.000 0.000 0.810 235 A HN 0.609 nan 8.150 nan 0.000 0.446 236 N N 0.091 118.795 118.700 0.006 0.000 2.333 236 N HA -0.064 4.676 4.740 0.000 0.000 0.178 236 N C 0.683 176.198 175.510 0.009 0.000 1.018 236 N CA 1.155 54.209 53.050 0.007 0.000 0.882 236 N CB -0.298 38.195 38.487 0.010 0.000 0.984 236 N HN 0.387 nan 8.380 nan 0.000 0.434 237 D N 1.025 121.434 120.400 0.014 0.000 2.234 237 D HA -0.032 4.608 4.640 0.000 0.000 0.205 237 D C 2.045 178.343 176.300 -0.003 0.000 0.962 237 D CA 0.050 54.059 54.000 0.015 0.000 0.855 237 D CB -0.044 40.776 40.800 0.034 0.000 0.951 237 D HN 0.151 nan 8.370 nan 0.000 0.500 238 L N 0.956 122.173 121.223 -0.009 0.000 2.042 238 L HA -0.228 4.112 4.340 0.000 0.000 0.210 238 L C 2.042 178.893 176.870 -0.031 0.000 1.076 238 L CA 1.400 56.218 54.840 -0.036 0.000 0.749 238 L CB -0.186 41.850 42.059 -0.037 0.000 0.893 238 L HN -0.076 nan 8.230 nan 0.000 0.432 239 S N -0.601 115.094 115.700 -0.009 0.000 2.383 239 S HA -0.163 4.307 4.470 0.000 0.000 0.227 239 S C 1.853 176.482 174.600 0.048 0.000 1.026 239 S CA 1.258 59.474 58.200 0.026 0.000 0.981 239 S CB -0.296 62.915 63.200 0.019 0.000 0.818 239 S HN 0.457 nan 8.310 nan 0.000 0.472 240 K N 1.189 121.598 120.400 0.016 0.000 2.025 240 K HA 0.077 4.397 4.320 0.000 0.000 0.207 240 K C 2.056 178.648 176.600 -0.013 0.000 1.049 240 K CA 1.229 57.519 56.287 0.006 0.000 0.933 240 K CB -0.437 32.066 32.500 0.005 0.000 0.714 240 K HN 0.328 nan 8.250 nan 0.000 0.438 241 I N 0.640 121.181 120.570 -0.048 0.000 2.194 241 I HA -0.355 3.815 4.170 0.000 0.000 0.246 241 I C 2.662 178.732 176.117 -0.079 0.000 1.093 241 I CA 1.437 62.659 61.300 -0.130 0.000 1.355 241 I CB -0.627 37.184 38.000 -0.315 0.000 1.046 241 I HN 0.360 nan 8.210 nan 0.000 0.413 242 H N 1.164 120.155 119.070 -0.132 0.000 2.265 242 H HA -0.185 4.371 4.556 0.000 0.000 0.295 242 H C 2.508 177.805 175.328 -0.052 0.000 1.084 242 H CA 2.158 58.149 56.048 -0.095 0.000 1.261 242 H CB 0.234 29.952 29.762 -0.072 0.000 1.360 242 H HN 0.250 nan 8.280 nan 0.000 0.487 243 S N 0.772 116.421 115.700 -0.084 0.000 2.359 243 S HA -0.187 4.283 4.470 0.000 0.000 0.223 243 S C 2.348 176.898 174.600 -0.084 0.000 1.039 243 S CA 1.568 59.698 58.200 -0.117 0.000 1.042 243 S CB -0.411 62.761 63.200 -0.047 0.000 0.915 243 S HN 0.356 nan 8.310 nan 0.000 0.439 244 I N 1.454 121.997 120.570 -0.045 0.000 2.151 244 I HA -0.236 3.934 4.170 0.000 0.000 0.243 244 I C 2.159 178.284 176.117 0.013 0.000 1.080 244 I CA 1.280 62.568 61.300 -0.020 0.000 1.339 244 I CB -0.477 37.519 38.000 -0.007 0.000 1.039 244 I HN 0.233 nan 8.210 nan 0.000 0.409 245 L N -0.033 121.210 121.223 0.033 0.000 2.046 245 L HA -0.234 4.106 4.340 0.000 0.000 0.208 245 L C 2.154 179.125 176.870 0.169 0.000 1.077 245 L CA 1.243 56.191 54.840 0.180 0.000 0.747 245 L CB -0.735 41.377 42.059 0.090 0.000 0.896 245 L HN 0.241 nan 8.230 nan 0.000 0.432 246 D N 0.181 120.567 120.400 -0.024 0.000 2.097 246 D HA -0.155 4.485 4.640 0.000 0.000 0.195 246 D C 1.824 178.109 176.300 -0.026 0.000 0.989 246 D CA 1.184 55.148 54.000 -0.061 0.000 0.827 246 D CB -0.314 40.358 40.800 -0.213 0.000 0.966 246 D HN 0.376 nan 8.370 nan 0.000 0.456 247 N N 0.040 118.712 118.700 -0.046 0.000 2.550 247 N HA -0.125 4.615 4.740 0.000 0.000 0.186 247 N C 1.325 176.792 175.510 -0.071 0.000 1.110 247 N CA 0.331 53.350 53.050 -0.051 0.000 0.912 247 N CB 0.331 38.787 38.487 -0.050 0.000 0.968 247 N HN 0.146 nan 8.380 nan 0.000 0.448 248 E N 0.314 120.458 120.200 -0.093 0.000 2.206 248 E HA 0.069 4.419 4.350 0.000 0.000 0.195 248 E C 0.772 177.157 176.600 -0.359 0.000 0.935 248 E CA 0.677 56.917 56.400 -0.266 0.000 0.875 248 E CB -0.019 29.435 29.700 -0.409 0.000 0.841 248 E HN 0.132 nan 8.360 nan 0.000 0.477 249 F N 0.045 119.991 119.950 -0.006 0.000 2.749 249 F HA 0.373 4.900 4.527 0.000 0.000 0.300 249 F C 0.636 176.431 175.800 -0.009 0.000 1.103 249 F CA 0.096 58.100 58.000 0.006 0.000 1.342 249 F CB 0.463 39.474 39.000 0.018 0.000 1.098 249 F HN -0.021 nan 8.300 nan 0.000 0.586 250 N N 0.310 119.070 118.700 0.100 0.000 2.639 250 N HA 0.165 4.905 4.740 0.000 0.000 0.265 250 N C -2.666 172.848 175.510 0.006 0.000 1.689 250 N CA -0.960 52.120 53.050 0.049 0.000 0.813 250 N CB 0.497 39.013 38.487 0.049 0.000 1.353 250 N HN -0.125 nan 8.380 nan 0.000 0.510 251 P HA 0.000 nan 4.420 nan 0.000 0.216 251 P CA 0.000 63.087 63.100 -0.022 0.000 0.800 251 P CB 0.000 31.678 31.700 -0.037 0.000 0.726