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 3oxn_1_C DATA FIRST_RESID 109 DATA SEQUENCE FDPQQCDQTF TIATTDYAXQ TILPFALPRI YQEAPNVSFN FLPLQHDRLS DATA SEQUENCE DQLTYEGADL AICRPTXXVE PLRSEILGRV GVLCLLSKQH PLANQEXSLD DATA SEQUENCE DYLSHPHAXI AISDGVKALI EQALIDKPQR KXVLRAYHLE AALAIVDTLP DATA SEQUENCE IIITVPADLA YLVAERYDLV VKPLPFQFTP FDYSXIWHAR CEHSPAQEWL DATA SEQUENCE RSVVREECSR LIAKR 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 109 F HA 0.000 nan 4.527 nan 0.000 0.279 109 F C 0.000 175.755 175.800 -0.075 0.000 0.967 109 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 109 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 110 D N 8.179 128.046 120.400 -0.889 0.000 2.440 110 D HA 0.532 5.173 4.640 0.002 0.000 0.239 110 D C -2.090 173.588 176.300 -1.036 0.000 1.084 110 D CA -2.306 51.246 54.000 -0.745 0.000 0.843 110 D CB 2.501 43.075 40.800 -0.377 0.000 1.097 110 D HN 0.190 nan 8.370 nan 0.000 0.531 111 P HA -0.196 nan 4.420 nan 0.000 0.217 111 P C 1.043 178.011 177.300 -0.552 0.000 1.151 111 P CA 1.125 63.665 63.100 -0.932 0.000 0.849 111 P CB 0.253 31.562 31.700 -0.652 0.000 0.787 112 Q N -1.293 118.294 119.800 -0.355 0.000 2.378 112 Q HA -0.134 4.207 4.340 0.002 0.000 0.205 112 Q C 1.954 177.838 176.000 -0.193 0.000 0.954 112 Q CA 0.687 56.366 55.803 -0.206 0.000 0.901 112 Q CB -0.069 28.593 28.738 -0.127 0.000 0.981 112 Q HN 0.120 nan 8.270 nan 0.000 0.483 113 Q N -0.788 118.856 119.800 -0.261 0.000 2.392 113 Q HA 0.060 4.402 4.340 0.002 0.000 0.203 113 Q C -0.361 175.523 176.000 -0.194 0.000 0.917 113 Q CA -0.023 55.661 55.803 -0.198 0.000 0.939 113 Q CB 0.388 29.008 28.738 -0.197 0.000 1.063 113 Q HN 0.297 nan 8.270 nan 0.000 0.516 114 C N 1.771 120.911 119.300 -0.266 0.000 2.585 114 C HA 0.263 4.724 4.460 0.002 0.000 0.406 114 C C 0.526 175.465 174.990 -0.086 0.000 1.312 114 C CA 0.200 59.117 59.018 -0.169 0.000 1.924 114 C CB 0.080 27.696 27.740 -0.206 0.000 2.578 114 C HN 0.696 nan 8.230 nan 0.000 0.580 115 D N 2.420 122.786 120.400 -0.056 0.000 2.516 115 D HA 0.071 4.712 4.640 0.002 0.000 0.241 115 D C 0.276 176.523 176.300 -0.089 0.000 1.246 115 D CA -0.105 53.867 54.000 -0.046 0.000 0.808 115 D CB -0.464 40.312 40.800 -0.040 0.000 1.147 115 D HN 0.838 nan 8.370 nan 0.000 0.527 116 Q N 0.672 120.376 119.800 -0.161 0.000 2.443 116 Q HA 0.348 4.689 4.340 0.002 0.000 0.232 116 Q C 0.049 175.775 176.000 -0.457 0.000 1.026 116 Q CA -0.465 55.151 55.803 -0.312 0.000 0.924 116 Q CB 0.528 29.021 28.738 -0.408 0.000 1.256 116 Q HN 0.037 nan 8.270 nan 0.000 0.519 117 T N 0.010 114.295 114.554 -0.449 0.000 2.795 117 T HA 0.536 4.887 4.350 0.002 0.000 0.282 117 T C -0.960 173.396 174.700 -0.573 0.000 0.980 117 T CA -0.765 61.088 62.100 -0.411 0.000 1.012 117 T CB 0.204 68.963 68.868 -0.183 0.000 0.936 117 T HN 0.410 nan 8.240 nan 0.000 0.457 118 F N 2.096 121.810 119.950 -0.393 0.000 2.404 118 F HA 0.464 4.992 4.527 0.001 0.000 0.339 118 F C 1.066 176.739 175.800 -0.212 0.000 1.105 118 F CA -0.753 57.065 58.000 -0.302 0.000 1.087 118 F CB 1.882 40.642 39.000 -0.401 0.000 1.143 118 F HN 0.495 nan 8.300 nan 0.000 0.491 119 T N 5.252 119.827 114.554 0.035 0.000 2.788 119 T HA 0.484 4.835 4.350 0.002 0.000 0.296 119 T C -0.225 174.503 174.700 0.045 0.000 1.009 119 T CA -0.425 61.677 62.100 0.003 0.000 0.949 119 T CB 0.125 68.993 68.868 0.001 0.000 0.946 119 T HN 0.211 nan 8.240 nan 0.000 0.453 120 I N 2.955 123.525 120.570 0.000 0.000 2.339 120 I HA 0.492 4.663 4.170 0.002 0.000 0.290 120 I C 0.613 176.838 176.117 0.179 0.000 0.994 120 I CA -1.079 60.289 61.300 0.115 0.000 1.191 120 I CB 1.062 39.177 38.000 0.191 0.000 1.343 120 I HN 0.565 nan 8.210 nan 0.000 0.458 121 A N 5.814 128.725 122.820 0.151 0.000 2.354 121 A HA 0.660 4.981 4.320 0.002 0.000 0.281 121 A C 0.207 177.878 177.584 0.146 0.000 1.174 121 A CA -0.064 52.052 52.037 0.132 0.000 0.828 121 A CB 0.059 19.104 19.000 0.075 0.000 1.099 121 A HN 0.775 nan 8.150 nan 0.000 0.516 122 T N 1.266 115.915 114.554 0.157 0.000 2.906 122 T HA 0.642 4.993 4.350 0.002 0.000 0.295 122 T C 0.348 175.102 174.700 0.090 0.000 1.061 122 T CA -0.284 61.905 62.100 0.148 0.000 1.000 122 T CB 1.472 70.453 68.868 0.189 0.000 1.103 122 T HN 0.837 nan 8.240 nan 0.000 0.486 123 T N -0.905 113.720 114.554 0.120 0.000 2.788 123 T HA 0.283 4.635 4.350 0.002 0.000 0.280 123 T C 0.533 175.312 174.700 0.133 0.000 0.984 123 T CA -0.410 61.766 62.100 0.126 0.000 0.972 123 T CB 0.371 69.395 68.868 0.259 0.000 1.039 123 T HN 0.478 nan 8.240 nan 0.000 0.530 124 D N -0.733 119.739 120.400 0.121 0.000 2.117 124 D HA -0.043 4.599 4.640 0.002 0.000 0.198 124 D C 1.579 177.948 176.300 0.114 0.000 0.982 124 D CA 1.187 55.231 54.000 0.074 0.000 0.828 124 D CB -0.473 40.359 40.800 0.053 0.000 0.967 124 D HN 0.666 nan 8.370 nan 0.000 0.464 125 Y N 1.883 122.246 120.300 0.105 0.000 2.081 125 Y HA -0.218 4.333 4.550 0.002 0.000 0.280 125 Y C 1.210 177.111 175.900 0.002 0.000 1.163 125 Y CA 1.372 59.499 58.100 0.044 0.000 1.135 125 Y CB -0.537 37.943 38.460 0.033 0.000 0.970 125 Y HN -0.039 nan 8.280 nan 0.000 0.498 129 T N -2.339 112.036 114.554 -0.298 0.000 3.447 129 T HA 0.294 4.646 4.350 0.002 0.000 0.218 129 T C 1.670 176.264 174.700 -0.177 0.000 0.972 129 T CA 0.184 62.100 62.100 -0.307 0.000 1.264 129 T CB -0.398 68.076 68.868 -0.657 0.000 1.284 129 T HN 0.042 nan 8.240 nan 0.000 0.361 130 I N 2.048 122.484 120.570 -0.223 0.000 2.076 130 I HA -0.109 4.062 4.170 0.002 0.000 0.237 130 I C 2.561 178.669 176.117 -0.016 0.000 1.059 130 I CA 1.145 62.391 61.300 -0.091 0.000 1.317 130 I CB -0.574 37.410 38.000 -0.027 0.000 1.037 130 I HN 0.148 nan 8.210 nan 0.000 0.398 131 L N 0.442 121.613 121.223 -0.086 0.000 2.012 131 L HA -0.123 4.219 4.340 0.002 0.000 0.210 131 L C 0.106 176.894 176.870 -0.138 0.000 1.073 131 L CA 2.479 57.233 54.840 -0.143 0.000 0.748 131 L CB -2.951 38.890 42.059 -0.364 0.000 0.891 131 L HN 0.160 nan 8.230 nan 0.000 0.431 132 P HA -0.216 nan 4.420 nan 0.000 0.216 132 P C 1.917 179.209 177.300 -0.013 0.000 1.150 132 P CA 1.227 64.275 63.100 -0.086 0.000 0.837 132 P CB -0.169 31.483 31.700 -0.080 0.000 0.786 133 F N 0.616 120.503 119.950 -0.106 0.000 2.126 133 F HA -0.196 4.332 4.527 0.002 0.000 0.299 133 F C 2.132 177.894 175.800 -0.064 0.000 1.096 133 F CA 1.761 59.716 58.000 -0.075 0.000 1.255 133 F CB -0.470 38.485 39.000 -0.075 0.000 0.997 133 F HN -0.130 nan 8.300 nan 0.000 0.479 134 A N -0.085 122.842 122.820 0.179 0.000 2.021 134 A HA 0.014 4.335 4.320 0.002 0.000 0.216 134 A C 2.172 179.744 177.584 -0.020 0.000 1.163 134 A CA 0.803 52.894 52.037 0.090 0.000 0.676 134 A CB -0.900 18.128 19.000 0.046 0.000 0.818 134 A HN 0.481 nan 8.150 nan 0.000 0.453 135 L N -0.247 120.956 121.223 -0.034 0.000 2.046 135 L HA -0.121 4.220 4.340 0.002 0.000 0.208 135 L C -0.546 176.398 176.870 0.125 0.000 1.077 135 L CA 1.492 56.337 54.840 0.009 0.000 0.747 135 L CB -1.102 40.982 42.059 0.041 0.000 0.896 135 L HN 0.259 nan 8.230 nan 0.000 0.432 136 P HA -0.197 nan 4.420 nan 0.000 0.216 136 P C 1.454 178.805 177.300 0.085 0.000 1.153 136 P CA 1.153 64.293 63.100 0.067 0.000 0.848 136 P CB -0.185 31.489 31.700 -0.042 0.000 0.787 137 R N 0.077 120.592 120.500 0.024 0.000 2.115 137 R HA -0.089 4.252 4.340 0.002 0.000 0.230 137 R C 1.869 178.228 176.300 0.098 0.000 1.111 137 R CA 1.193 57.318 56.100 0.043 0.000 0.976 137 R CB -0.820 29.483 30.300 0.005 0.000 0.870 137 R HN 0.105 nan 8.270 nan 0.000 0.445 138 I N 0.513 121.131 120.570 0.079 0.000 2.113 138 I HA -0.284 3.887 4.170 0.002 0.000 0.238 138 I C 2.126 178.370 176.117 0.213 0.000 1.070 138 I CA 1.451 62.816 61.300 0.109 0.000 1.332 138 I CB -1.572 36.412 38.000 -0.026 0.000 1.044 138 I HN 0.099 nan 8.210 nan 0.000 0.402 139 Y N 1.026 121.467 120.300 0.234 0.000 2.224 139 Y HA -0.272 4.279 4.550 0.002 0.000 0.289 139 Y C 2.799 178.791 175.900 0.154 0.000 1.146 139 Y CA 1.733 59.963 58.100 0.217 0.000 1.182 139 Y CB -0.623 37.937 38.460 0.167 0.000 0.983 139 Y HN 0.257 nan 8.280 nan 0.000 0.524 140 Q N 0.976 120.932 119.800 0.260 0.000 2.045 140 Q HA -0.231 4.111 4.340 0.002 0.000 0.206 140 Q C 1.799 177.887 176.000 0.147 0.000 0.991 140 Q CA 2.303 58.205 55.803 0.165 0.000 0.851 140 Q CB -0.340 28.467 28.738 0.116 0.000 0.911 140 Q HN 0.521 nan 8.270 nan 0.000 0.418 141 E N -0.964 119.349 120.200 0.188 0.000 2.152 141 E HA 0.032 4.383 4.350 0.002 0.000 0.192 141 E C -0.209 176.440 176.600 0.081 0.000 0.983 141 E CA 0.794 57.302 56.400 0.181 0.000 0.818 141 E CB 0.140 30.055 29.700 0.357 0.000 0.758 141 E HN 0.340 nan 8.360 nan 0.000 0.467 142 A N 1.198 124.087 122.820 0.114 0.000 2.943 142 A HA 0.318 4.639 4.320 0.002 0.000 0.327 142 A C -2.268 175.372 177.584 0.093 0.000 1.141 142 A CA -1.157 50.856 52.037 -0.039 0.000 0.773 142 A CB 0.556 19.401 19.000 -0.258 0.000 1.143 142 A HN -0.105 nan 8.150 nan 0.000 0.463 143 P HA -0.067 nan 4.420 nan 0.000 0.223 143 P C 0.575 178.012 177.300 0.229 0.000 1.151 143 P CA 1.265 64.493 63.100 0.213 0.000 0.787 143 P CB 0.092 31.863 31.700 0.118 0.000 0.788 144 N N -1.110 117.663 118.700 0.121 0.000 2.236 144 N HA 0.058 4.799 4.740 0.002 0.000 0.196 144 N C 0.412 175.984 175.510 0.104 0.000 1.114 144 N CA -0.219 52.889 53.050 0.098 0.000 0.859 144 N CB 0.022 38.523 38.487 0.024 0.000 0.982 144 N HN 0.052 nan 8.380 nan 0.000 0.493 145 V N -2.243 117.745 119.914 0.125 0.000 3.385 145 V HA 0.503 4.624 4.120 0.002 0.000 0.301 145 V C 0.513 176.698 176.094 0.152 0.000 1.082 145 V CA -0.580 61.771 62.300 0.084 0.000 1.085 145 V CB 1.454 33.316 31.823 0.066 0.000 1.152 145 V HN -0.056 nan 8.190 nan 0.000 0.465 146 S N 0.000 115.702 115.700 0.003 0.000 2.536 146 S HA 0.774 5.245 4.470 0.002 0.000 0.271 146 S C -1.495 173.043 174.600 -0.104 0.000 1.134 146 S CA -0.440 57.819 58.200 0.099 0.000 0.897 146 S CB 1.098 64.327 63.200 0.048 0.000 1.094 146 S HN 0.600 nan 8.310 nan 0.000 0.473 147 F N 3.065 123.121 119.950 0.176 0.000 2.520 147 F HA 0.529 5.057 4.527 0.001 0.000 0.322 147 F C 0.216 175.975 175.800 -0.069 0.000 1.103 147 F CA -0.774 57.223 58.000 -0.004 0.000 0.926 147 F CB 1.853 40.823 39.000 -0.049 0.000 1.154 147 F HN 0.503 nan 8.300 nan 0.000 0.453 148 N N 3.352 122.039 118.700 -0.021 0.000 2.518 148 N HA 0.335 5.076 4.740 0.002 0.000 0.254 148 N C -1.671 173.782 175.510 -0.094 0.000 0.979 148 N CA -0.415 52.636 53.050 0.002 0.000 0.930 148 N CB 0.296 38.796 38.487 0.022 0.000 1.152 148 N HN 0.267 nan 8.380 nan 0.000 0.505 149 F N 3.865 123.927 119.950 0.187 0.000 2.404 149 F HA 0.371 4.899 4.527 0.001 0.000 0.358 149 F C 0.139 176.002 175.800 0.105 0.000 1.120 149 F CA -0.839 57.247 58.000 0.143 0.000 1.144 149 F CB 0.612 39.682 39.000 0.117 0.000 1.133 149 F HN 0.290 nan 8.300 nan 0.000 0.495 150 L N 2.755 124.121 121.223 0.238 0.000 2.319 150 L HA 0.838 5.179 4.340 0.002 0.000 0.267 150 L C -2.937 174.015 176.870 0.137 0.000 1.011 150 L CA -2.811 52.124 54.840 0.159 0.000 0.818 150 L CB 0.368 42.491 42.059 0.107 0.000 1.316 150 L HN 0.138 nan 8.230 nan 0.000 0.432 151 P HA 0.222 nan 4.420 nan 0.000 0.271 151 P C -0.773 176.544 177.300 0.029 0.000 1.216 151 P CA -0.034 63.097 63.100 0.052 0.000 0.771 151 P CB 0.693 32.411 31.700 0.031 0.000 0.864 152 L N 3.762 124.982 121.223 -0.005 0.000 2.342 152 L HA 0.151 4.492 4.340 0.002 0.000 0.285 152 L C 0.201 177.033 176.870 -0.065 0.000 1.095 152 L CA -0.243 54.565 54.840 -0.053 0.000 0.843 152 L CB 0.060 42.038 42.059 -0.135 0.000 1.201 152 L HN 0.310 nan 8.230 nan 0.000 0.445 153 Q N 2.960 122.749 119.800 -0.018 0.000 2.276 153 Q HA -0.023 4.319 4.340 0.002 0.000 0.267 153 Q C 0.544 176.561 176.000 0.029 0.000 1.135 153 Q CA 0.451 56.262 55.803 0.013 0.000 0.910 153 Q CB 0.412 29.167 28.738 0.029 0.000 1.271 153 Q HN 0.602 nan 8.270 nan 0.000 0.417 154 H N 1.414 120.486 119.070 0.005 0.000 2.560 154 H HA -0.114 4.442 4.556 0.000 0.000 0.283 154 H C 0.109 175.436 175.328 -0.002 0.000 1.028 154 H CA 1.016 57.064 56.048 0.000 0.000 1.221 154 H CB 0.607 30.368 29.762 -0.001 0.000 1.363 154 H HN 0.661 nan 8.280 nan 0.000 0.594 155 D N -1.710 118.766 120.400 0.125 0.000 2.479 155 D HA 0.053 4.694 4.640 0.002 0.000 0.221 155 D C 1.363 177.697 176.300 0.055 0.000 1.104 155 D CA -0.030 54.017 54.000 0.078 0.000 0.849 155 D CB 0.465 41.301 40.800 0.060 0.000 1.072 155 D HN -0.014 nan 8.370 nan 0.000 0.502 156 R N 0.821 121.352 120.500 0.052 0.000 2.388 156 R HA 0.198 4.540 4.340 0.002 0.000 0.247 156 R C 1.330 177.657 176.300 0.044 0.000 0.931 156 R CA -0.170 55.959 56.100 0.048 0.000 1.082 156 R CB -0.021 30.308 30.300 0.047 0.000 1.135 156 R HN 0.166 nan 8.270 nan 0.000 0.525 157 L N 0.498 121.741 121.223 0.034 0.000 2.021 157 L HA -0.226 4.115 4.340 0.002 0.000 0.215 157 L C 2.067 178.951 176.870 0.022 0.000 1.074 157 L CA 2.099 56.950 54.840 0.017 0.000 0.760 157 L CB -0.996 41.068 42.059 0.009 0.000 0.889 157 L HN 0.070 nan 8.230 nan 0.000 0.433 158 S N -1.409 114.305 115.700 0.024 0.000 2.402 158 S HA -0.161 4.310 4.470 0.002 0.000 0.229 158 S C 1.685 176.310 174.600 0.041 0.000 1.021 158 S CA 1.270 59.482 58.200 0.020 0.000 0.974 158 S CB -0.416 62.791 63.200 0.011 0.000 0.800 158 S HN 0.613 nan 8.310 nan 0.000 0.484 159 D N 0.775 121.219 120.400 0.075 0.000 2.149 159 D HA -0.071 4.570 4.640 0.002 0.000 0.201 159 D C 2.129 178.494 176.300 0.108 0.000 0.972 159 D CA 0.812 54.895 54.000 0.138 0.000 0.835 159 D CB -0.292 40.612 40.800 0.174 0.000 0.966 159 D HN 0.554 nan 8.370 nan 0.000 0.476 160 Q N 0.298 120.144 119.800 0.076 0.000 2.112 160 Q HA -0.137 4.205 4.340 0.002 0.000 0.206 160 Q C 2.419 178.446 176.000 0.044 0.000 0.987 160 Q CA 0.992 56.832 55.803 0.061 0.000 0.858 160 Q CB -0.061 28.707 28.738 0.049 0.000 0.905 160 Q HN 0.326 nan 8.270 nan 0.000 0.420 161 L N -0.680 120.566 121.223 0.038 0.000 2.313 161 L HA -0.067 4.274 4.340 0.002 0.000 0.214 161 L C 2.108 178.958 176.870 -0.034 0.000 1.119 161 L CA 0.771 55.638 54.840 0.044 0.000 0.809 161 L CB -0.164 41.951 42.059 0.094 0.000 0.933 161 L HN 0.182 nan 8.230 nan 0.000 0.449 162 T N -1.754 112.725 114.554 -0.124 0.000 2.866 162 T HA -0.021 4.331 4.350 0.002 0.000 0.250 162 T C 1.368 175.737 174.700 -0.551 0.000 1.033 162 T CA 1.161 62.996 62.100 -0.441 0.000 1.145 162 T CB -0.103 68.366 68.868 -0.665 0.000 0.866 162 T HN 0.151 nan 8.240 nan 0.000 0.434 163 Y N 0.869 121.163 120.300 -0.010 0.000 2.594 163 Y HA 0.367 4.918 4.550 0.002 0.000 0.283 163 Y C 2.270 178.164 175.900 -0.009 0.000 1.140 163 Y CA -0.244 57.846 58.100 -0.017 0.000 1.261 163 Y CB -0.117 38.339 38.460 -0.006 0.000 1.358 163 Y HN 0.120 nan 8.280 nan 0.000 0.513 164 E N 0.334 120.625 120.200 0.152 0.000 2.510 164 E HA 0.023 4.374 4.350 0.002 0.000 0.202 164 E C 1.189 177.822 176.600 0.055 0.000 1.072 164 E CA 0.780 57.236 56.400 0.094 0.000 0.883 164 E CB -0.319 29.432 29.700 0.085 0.000 0.818 164 E HN 0.651 nan 8.360 nan 0.000 0.548 165 G N 0.779 109.599 108.800 0.033 0.000 2.131 165 G HA2 -0.267 3.695 3.960 0.002 0.000 0.223 165 G HA3 -0.267 3.695 3.960 0.002 0.000 0.223 165 G C 0.204 175.113 174.900 0.015 0.000 0.990 165 G CA -0.041 45.066 45.100 0.012 0.000 0.671 165 G HN 0.446 nan 8.290 nan 0.000 0.521 166 A N -0.082 122.757 122.820 0.032 0.000 2.363 166 A HA 0.624 4.945 4.320 0.002 0.000 0.270 166 A C 0.965 178.589 177.584 0.066 0.000 1.121 166 A CA 0.453 52.522 52.037 0.053 0.000 0.800 166 A CB 0.475 19.517 19.000 0.069 0.000 1.052 166 A HN 0.108 nan 8.150 nan 0.000 0.493 167 D N 0.098 120.548 120.400 0.084 0.000 2.333 167 D HA 0.229 4.870 4.640 0.002 0.000 0.208 167 D C -0.233 176.158 176.300 0.151 0.000 0.984 167 D CA 0.945 55.012 54.000 0.111 0.000 0.873 167 D CB 0.256 41.136 40.800 0.134 0.000 0.935 167 D HN 0.352 nan 8.370 nan 0.000 0.521 168 L N -0.496 120.819 121.223 0.154 0.000 2.612 168 L HA 0.592 4.934 4.340 0.002 0.000 0.256 168 L C -2.061 174.909 176.870 0.166 0.000 0.949 168 L CA -0.743 54.207 54.840 0.182 0.000 0.867 168 L CB 1.865 44.002 42.059 0.130 0.000 1.417 168 L HN -0.165 nan 8.230 nan 0.000 0.414 169 A N 4.567 127.492 122.820 0.174 0.000 2.401 169 A HA 0.917 5.238 4.320 0.002 0.000 0.310 169 A C -1.302 176.352 177.584 0.118 0.000 1.075 169 A CA -0.458 51.651 52.037 0.120 0.000 0.746 169 A CB 1.307 20.347 19.000 0.067 0.000 1.277 169 A HN 0.598 nan 8.150 nan 0.000 0.425 170 I N 2.058 122.689 120.570 0.101 0.000 2.468 170 I HA 0.493 4.664 4.170 0.002 0.000 0.284 170 I C -0.202 175.930 176.117 0.024 0.000 1.038 170 I CA -0.377 60.989 61.300 0.110 0.000 1.083 170 I CB 1.258 39.383 38.000 0.208 0.000 1.223 170 I HN 1.021 nan 8.210 nan 0.000 0.443 171 C N 3.394 122.535 119.300 -0.264 0.000 3.263 171 C HA 0.547 5.008 4.460 0.002 0.000 0.369 171 C C -0.996 173.404 174.990 -0.984 0.000 1.634 171 C CA -1.057 57.593 59.018 -0.614 0.000 1.143 171 C CB 2.207 29.751 27.740 -0.327 0.000 1.910 171 C HN 0.891 nan 8.230 nan 0.000 0.425 172 R N 1.522 121.684 120.500 -0.563 0.000 2.335 172 R HA 0.503 4.845 4.340 0.002 0.000 0.302 172 R C -2.749 173.542 176.300 -0.015 0.000 1.147 172 R CA -1.017 54.919 56.100 -0.273 0.000 1.111 172 R CB 0.665 30.875 30.300 -0.149 0.000 1.122 172 R HN 0.644 nan 8.270 nan 0.000 0.557 173 P HA -0.049 nan 4.420 nan 0.000 0.264 173 P C -0.007 177.279 177.300 -0.024 0.000 1.183 173 P CA 0.321 63.435 63.100 0.024 0.000 0.763 173 P CB 0.844 32.530 31.700 -0.024 0.000 0.807 178 E N 3.796 123.920 120.200 -0.127 0.000 2.481 178 E HA 0.248 4.599 4.350 0.002 0.000 0.263 178 E C -1.687 174.842 176.600 -0.119 0.000 0.992 178 E CA -0.082 56.235 56.400 -0.138 0.000 0.938 178 E CB 0.433 30.066 29.700 -0.112 0.000 0.933 178 E HN 0.516 nan 8.360 nan 0.000 0.453 179 P HA 0.002 nan 4.420 nan 0.000 0.242 179 P C -0.321 176.815 177.300 -0.274 0.000 1.197 179 P CA 0.329 63.319 63.100 -0.185 0.000 0.765 179 P CB 0.263 31.858 31.700 -0.174 0.000 0.936 180 L N 0.611 121.670 121.223 -0.275 0.000 2.499 180 L HA 0.045 4.387 4.340 0.002 0.000 0.273 180 L C 1.373 177.975 176.870 -0.446 0.000 1.195 180 L CA -0.037 54.592 54.840 -0.351 0.000 0.882 180 L CB 0.162 42.069 42.059 -0.252 0.000 1.133 180 L HN -0.013 nan 8.230 nan 0.000 0.483 181 R N 1.755 121.845 120.500 -0.684 0.000 2.679 181 R HA 0.411 4.752 4.340 0.002 0.000 0.269 181 R C 0.016 175.626 176.300 -1.150 0.000 1.076 181 R CA 0.017 55.556 56.100 -0.935 0.000 1.160 181 R CB 1.497 31.072 30.300 -1.209 0.000 1.054 181 R HN 0.852 nan 8.270 nan 0.000 0.507 182 S N -0.184 114.956 115.700 -0.933 0.000 2.611 182 S HA 0.373 4.844 4.470 0.002 0.000 0.268 182 S C -1.530 172.931 174.600 -0.231 0.000 1.156 182 S CA -0.984 56.865 58.200 -0.587 0.000 0.817 182 S CB 2.325 65.346 63.200 -0.299 0.000 1.122 182 S HN 0.697 nan 8.310 nan 0.000 0.466 183 E N 1.204 121.415 120.200 0.019 0.000 2.388 183 E HA 0.392 4.744 4.350 0.002 0.000 0.289 183 E C -1.475 175.193 176.600 0.114 0.000 0.944 183 E CA -0.849 55.626 56.400 0.125 0.000 0.792 183 E CB 1.248 31.125 29.700 0.295 0.000 1.239 183 E HN 0.748 nan 8.360 nan 0.000 0.412 184 I N 5.066 125.682 120.570 0.078 0.000 2.618 184 I HA -0.036 4.135 4.170 0.002 0.000 0.284 184 I C 1.230 177.407 176.117 0.100 0.000 1.146 184 I CA 0.181 61.531 61.300 0.083 0.000 1.425 184 I CB 0.591 38.629 38.000 0.063 0.000 1.383 184 I HN 0.687 nan 8.210 nan 0.000 0.562 185 L N 5.579 126.877 121.223 0.126 0.000 2.477 185 L HA 0.321 4.662 4.340 0.002 0.000 0.220 185 L C 0.972 177.894 176.870 0.088 0.000 1.106 185 L CA 0.260 55.170 54.840 0.117 0.000 0.851 185 L CB -0.198 41.959 42.059 0.164 0.000 0.994 185 L HN 0.929 nan 8.230 nan 0.000 0.462 186 G N -0.168 108.688 108.800 0.094 0.000 2.369 186 G HA2 0.059 4.021 3.960 0.002 0.000 0.293 186 G HA3 0.059 4.021 3.960 0.002 0.000 0.293 186 G C -1.337 173.591 174.900 0.046 0.000 1.301 186 G CA -0.999 44.131 45.100 0.050 0.000 0.913 186 G HN -0.077 nan 8.290 nan 0.000 0.540 187 R N -0.588 119.901 120.500 -0.019 0.000 2.254 187 R HA 0.574 4.916 4.340 0.002 0.000 0.318 187 R C -0.359 175.826 176.300 -0.191 0.000 1.031 187 R CA -0.540 55.505 56.100 -0.092 0.000 0.905 187 R CB 1.801 32.040 30.300 -0.101 0.000 1.050 187 R HN 0.320 nan 8.270 nan 0.000 0.456 188 V N 2.809 122.474 119.914 -0.414 0.000 2.394 188 V HA 0.454 4.575 4.120 0.002 0.000 0.282 188 V C 0.708 176.331 176.094 -0.784 0.000 1.031 188 V CA -0.510 61.426 62.300 -0.608 0.000 0.881 188 V CB 1.648 32.985 31.823 -0.810 0.000 0.982 188 V HN 0.954 nan 8.190 nan 0.000 0.451 189 G N 3.121 111.686 108.800 -0.393 0.000 2.491 189 G HA2 0.614 4.575 3.960 0.002 0.000 0.327 189 G HA3 0.614 4.575 3.960 0.002 0.000 0.327 189 G C -1.155 173.654 174.900 -0.153 0.000 1.189 189 G CA -0.548 44.417 45.100 -0.225 0.000 0.956 189 G HN 0.523 nan 8.290 nan 0.000 0.491 190 V N 0.505 120.394 119.914 -0.041 0.000 2.513 190 V HA 0.604 4.725 4.120 0.002 0.000 0.299 190 V C -0.724 175.264 176.094 -0.177 0.000 1.035 190 V CA -0.566 61.669 62.300 -0.108 0.000 0.889 190 V CB 1.533 33.241 31.823 -0.192 0.000 0.988 190 V HN 0.524 nan 8.190 nan 0.000 0.440 191 L N 4.266 125.383 121.223 -0.176 0.000 2.350 191 L HA 0.675 5.016 4.340 0.002 0.000 0.260 191 L C -0.483 176.299 176.870 -0.147 0.000 1.015 191 L CA -0.041 54.680 54.840 -0.199 0.000 0.821 191 L CB 2.073 43.963 42.059 -0.281 0.000 1.370 191 L HN 0.690 nan 8.230 nan 0.000 0.416 192 C N 2.049 121.272 119.300 -0.127 0.000 2.365 192 C HA 0.764 5.225 4.460 0.002 0.000 0.349 192 C C -0.670 174.274 174.990 -0.078 0.000 1.191 192 C CA -0.747 58.235 59.018 -0.061 0.000 2.114 192 C CB 1.225 28.962 27.740 -0.004 0.000 2.367 192 C HN 0.458 nan 8.230 nan 0.000 0.530 193 L N 3.092 124.277 121.223 -0.064 0.000 2.406 193 L HA 0.639 4.980 4.340 0.002 0.000 0.272 193 L C -0.411 176.402 176.870 -0.096 0.000 0.980 193 L CA 0.065 54.864 54.840 -0.067 0.000 0.831 193 L CB 1.220 43.252 42.059 -0.044 0.000 1.253 193 L HN 0.536 nan 8.230 nan 0.000 0.406 194 L N 0.967 122.122 121.223 -0.113 0.000 2.322 194 L HA 0.613 4.954 4.340 0.002 0.000 0.269 194 L C 0.629 177.476 176.870 -0.038 0.000 1.012 194 L CA -0.838 53.909 54.840 -0.154 0.000 0.815 194 L CB 1.895 43.786 42.059 -0.280 0.000 1.295 194 L HN 0.587 nan 8.230 nan 0.000 0.438 195 S N 0.340 116.052 115.700 0.019 0.000 2.562 195 S HA 0.052 4.523 4.470 0.002 0.000 0.281 195 S C 0.980 175.616 174.600 0.059 0.000 1.333 195 S CA -0.232 57.996 58.200 0.048 0.000 1.052 195 S CB 0.633 63.870 63.200 0.063 0.000 0.884 195 S HN 0.665 nan 8.310 nan 0.000 0.506 196 K N 2.123 122.551 120.400 0.045 0.000 2.442 196 K HA -0.111 4.210 4.320 0.002 0.000 0.199 196 K C 1.421 178.047 176.600 0.043 0.000 1.044 196 K CA 1.187 57.498 56.287 0.041 0.000 0.941 196 K CB -0.013 32.508 32.500 0.035 0.000 0.759 196 K HN 0.536 nan 8.250 nan 0.000 0.472 197 Q N -0.867 118.962 119.800 0.047 0.000 2.282 197 Q HA 0.044 4.385 4.340 0.002 0.000 0.206 197 Q C -0.163 175.856 176.000 0.031 0.000 0.878 197 Q CA 0.098 55.919 55.803 0.031 0.000 0.944 197 Q CB 0.354 29.102 28.738 0.016 0.000 1.100 197 Q HN 0.239 nan 8.270 nan 0.000 0.509 198 H N 0.499 119.549 119.070 -0.033 0.000 2.897 198 H HA -0.011 4.546 4.556 0.002 0.000 0.347 198 H C -1.693 173.604 175.328 -0.052 0.000 1.068 198 H CA -1.162 54.852 56.048 -0.057 0.000 1.426 198 H CB 1.275 30.983 29.762 -0.090 0.000 1.410 198 H HN -0.034 nan 8.280 nan 0.000 0.597 199 P HA -0.151 nan 4.420 nan 0.000 0.216 199 P C 1.227 178.582 177.300 0.091 0.000 1.150 199 P CA 1.360 64.433 63.100 -0.045 0.000 0.843 199 P CB 0.154 31.793 31.700 -0.101 0.000 0.787 200 L N -1.977 119.412 121.223 0.277 0.000 2.627 200 L HA 0.214 4.555 4.340 0.002 0.000 0.232 200 L C 2.127 179.032 176.870 0.058 0.000 1.150 200 L CA 0.061 54.975 54.840 0.123 0.000 0.917 200 L CB -0.819 41.255 42.059 0.026 0.000 1.104 200 L HN -0.096 nan 8.230 nan 0.000 0.445 201 A N 0.689 123.562 122.820 0.088 0.000 2.032 201 A HA -0.203 4.118 4.320 0.002 0.000 0.221 201 A C 1.958 179.554 177.584 0.020 0.000 1.165 201 A CA 1.803 53.864 52.037 0.040 0.000 0.645 201 A CB -0.299 18.735 19.000 0.056 0.000 0.807 201 A HN 0.584 nan 8.150 nan 0.000 0.453 202 N N -1.238 117.477 118.700 0.025 0.000 2.193 202 N HA 0.038 4.779 4.740 0.002 0.000 0.210 202 N C 0.090 175.610 175.510 0.016 0.000 1.215 202 N CA 0.070 53.130 53.050 0.018 0.000 0.901 202 N CB 0.429 38.927 38.487 0.019 0.000 1.060 202 N HN 0.808 nan 8.380 nan 0.000 0.508 203 Q N 0.705 120.518 119.800 0.020 0.000 2.195 203 Q HA 0.426 4.767 4.340 0.002 0.000 0.250 203 Q C -0.591 175.418 176.000 0.015 0.000 0.988 203 Q CA -0.525 55.291 55.803 0.021 0.000 0.911 203 Q CB 1.431 30.188 28.738 0.030 0.000 1.258 203 Q HN -0.201 nan 8.270 nan 0.000 0.475 207 L N 1.316 122.617 121.223 0.130 0.000 2.079 207 L HA 0.023 4.364 4.340 0.002 0.000 0.210 207 L C 1.536 178.544 176.870 0.229 0.000 1.081 207 L CA 2.432 57.387 54.840 0.191 0.000 0.752 207 L CB -0.973 41.177 42.059 0.152 0.000 0.896 207 L HN 0.839 nan 8.230 nan 0.000 0.433 208 D N -1.176 119.323 120.400 0.165 0.000 2.234 208 D HA -0.130 4.511 4.640 0.002 0.000 0.205 208 D C 1.648 178.053 176.300 0.175 0.000 0.962 208 D CA 0.958 55.044 54.000 0.144 0.000 0.855 208 D CB -0.110 40.748 40.800 0.097 0.000 0.951 208 D HN 0.350 nan 8.370 nan 0.000 0.500 209 D N -0.066 120.458 120.400 0.206 0.000 2.075 209 D HA -0.177 4.464 4.640 0.002 0.000 0.196 209 D C 1.805 178.317 176.300 0.354 0.000 0.985 209 D CA 0.797 54.960 54.000 0.271 0.000 0.834 209 D CB -0.769 40.158 40.800 0.212 0.000 0.987 209 D HN 0.213 nan 8.370 nan 0.000 0.452 210 Y N 0.931 121.343 120.300 0.186 0.000 2.029 210 Y HA -0.298 4.252 4.550 0.002 0.000 0.269 210 Y C 2.141 178.227 175.900 0.310 0.000 1.201 210 Y CA 1.443 59.683 58.100 0.232 0.000 1.115 210 Y CB -0.271 38.333 38.460 0.241 0.000 0.945 210 Y HN -0.061 nan 8.280 nan 0.000 0.497 211 L N -0.006 121.434 121.223 0.362 0.000 2.456 211 L HA -0.125 4.216 4.340 0.002 0.000 0.224 211 L C 2.186 179.137 176.870 0.134 0.000 1.148 211 L CA 1.906 56.890 54.840 0.240 0.000 0.825 211 L CB -0.768 41.409 42.059 0.196 0.000 0.937 211 L HN 0.443 nan 8.230 nan 0.000 0.450 212 S N -3.595 112.164 115.700 0.098 0.000 2.523 212 S HA 0.187 4.659 4.470 0.002 0.000 0.217 212 S C 0.690 175.173 174.600 -0.196 0.000 0.996 212 S CA -0.444 57.732 58.200 -0.040 0.000 0.921 212 S CB -0.121 63.035 63.200 -0.072 0.000 0.829 212 S HN 0.325 nan 8.310 nan 0.000 0.495 213 H N 2.153 121.163 119.070 -0.100 0.000 2.533 213 H HA 0.468 5.025 4.556 0.002 0.000 0.343 213 H C -2.901 172.217 175.328 -0.350 0.000 1.160 213 H CA -1.901 54.045 56.048 -0.171 0.000 1.218 213 H CB 1.244 30.935 29.762 -0.119 0.000 1.566 213 H HN 0.135 nan 8.280 nan 0.000 0.522 214 P HA 0.131 nan 4.420 nan 0.000 0.274 214 P C -0.731 176.386 177.300 -0.305 0.000 1.231 214 P CA -0.002 63.017 63.100 -0.135 0.000 0.790 214 P CB 0.733 32.405 31.700 -0.046 0.000 0.951 215 H N -0.487 118.542 119.070 -0.067 0.000 2.621 215 H HA 0.738 5.296 4.556 0.002 0.000 0.360 215 H C -0.104 175.188 175.328 -0.060 0.000 1.163 215 H CA -0.575 55.416 56.048 -0.095 0.000 1.194 215 H CB 1.612 31.287 29.762 -0.144 0.000 1.649 215 H HN 0.472 nan 8.280 nan 0.000 0.532 219 A N 5.730 128.404 122.820 -0.243 0.000 2.887 219 A HA -0.172 4.149 4.320 0.002 0.000 0.257 219 A C -0.055 177.500 177.584 -0.048 0.000 1.372 219 A CA 0.829 52.809 52.037 -0.094 0.000 0.879 219 A CB -1.732 17.329 19.000 0.102 0.000 1.082 219 A HN 0.490 nan 8.150 nan 0.000 0.703 220 I N 2.345 122.790 120.570 -0.208 0.000 2.306 220 I HA 0.245 4.416 4.170 0.002 0.000 0.288 220 I C 1.212 177.281 176.117 -0.080 0.000 1.036 220 I CA 0.443 61.681 61.300 -0.103 0.000 1.221 220 I CB 0.717 38.655 38.000 -0.103 0.000 1.385 220 I HN 0.593 nan 8.210 nan 0.000 0.472 221 S N 4.238 119.977 115.700 0.066 0.000 2.560 221 S HA 0.002 4.473 4.470 0.002 0.000 0.276 221 S C 1.014 175.607 174.600 -0.012 0.000 1.350 221 S CA -0.454 57.822 58.200 0.126 0.000 1.024 221 S CB 1.056 64.313 63.200 0.096 0.000 0.864 221 S HN 0.547 nan 8.310 nan 0.000 0.536 222 D N 2.311 122.714 120.400 0.004 0.000 2.158 222 D HA -0.113 4.528 4.640 0.002 0.000 0.197 222 D C 2.112 178.361 176.300 -0.085 0.000 0.995 222 D CA 1.657 55.636 54.000 -0.035 0.000 0.846 222 D CB -0.920 39.867 40.800 -0.021 0.000 0.941 222 D HN 0.812 nan 8.370 nan 0.000 0.456 223 G N 1.064 109.771 108.800 -0.154 0.000 2.476 223 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 223 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 223 G C 1.865 176.674 174.900 -0.152 0.000 1.164 223 G CA 0.912 45.904 45.100 -0.180 0.000 0.768 223 G HN 0.266 nan 8.290 nan 0.000 0.560 224 V N 0.562 120.355 119.914 -0.203 0.000 2.649 224 V HA -0.004 4.117 4.120 0.002 0.000 0.248 224 V C 2.546 178.635 176.094 -0.008 0.000 1.054 224 V CA 1.892 64.093 62.300 -0.166 0.000 1.073 224 V CB -0.160 31.441 31.823 -0.371 0.000 0.699 224 V HN 0.458 nan 8.190 nan 0.000 0.463 225 K N 0.935 121.308 120.400 -0.046 0.000 2.147 225 K HA -0.149 4.172 4.320 0.002 0.000 0.205 225 K C 2.138 178.737 176.600 -0.002 0.000 1.049 225 K CA 1.482 57.752 56.287 -0.028 0.000 0.936 225 K CB -0.296 32.179 32.500 -0.042 0.000 0.722 225 K HN 0.412 nan 8.250 nan 0.000 0.446 226 A N 0.942 123.758 122.820 -0.005 0.000 1.902 226 A HA -0.132 4.190 4.320 0.002 0.000 0.217 226 A C 1.954 179.569 177.584 0.053 0.000 1.181 226 A CA 1.159 53.199 52.037 0.005 0.000 0.623 226 A CB -0.548 18.442 19.000 -0.017 0.000 0.818 226 A HN 0.279 nan 8.150 nan 0.000 0.443 227 L N -0.324 120.961 121.223 0.105 0.000 2.079 227 L HA -0.137 4.204 4.340 0.002 0.000 0.210 227 L C 2.340 179.439 176.870 0.381 0.000 1.081 227 L CA 1.513 56.492 54.840 0.231 0.000 0.752 227 L CB -0.703 41.556 42.059 0.333 0.000 0.896 227 L HN 0.419 nan 8.230 nan 0.000 0.433 228 I N -1.441 119.294 120.570 0.275 0.000 2.277 228 I HA -0.191 3.980 4.170 0.002 0.000 0.243 228 I C 2.288 178.419 176.117 0.024 0.000 1.094 228 I CA 0.528 61.912 61.300 0.140 0.000 1.393 228 I CB -0.170 37.796 38.000 -0.056 0.000 1.078 228 I HN 0.104 nan 8.210 nan 0.000 0.417 229 E N 0.493 120.692 120.200 -0.001 0.000 2.171 229 E HA -0.288 4.064 4.350 0.002 0.000 0.197 229 E C 1.945 178.524 176.600 -0.034 0.000 0.997 229 E CA 1.161 57.537 56.400 -0.039 0.000 0.810 229 E CB -0.137 29.547 29.700 -0.028 0.000 0.738 229 E HN 0.284 nan 8.360 nan 0.000 0.467 230 Q N -0.112 119.698 119.800 0.016 0.000 1.990 230 Q HA 0.021 4.363 4.340 0.002 0.000 0.200 230 Q C 1.961 177.962 176.000 0.001 0.000 0.980 230 Q CA 2.007 57.822 55.803 0.019 0.000 0.832 230 Q CB -0.715 28.056 28.738 0.055 0.000 0.897 230 Q HN 0.255 nan 8.270 nan 0.000 0.427 231 A N -0.674 122.173 122.820 0.045 0.000 2.125 231 A HA -0.076 4.245 4.320 0.002 0.000 0.219 231 A C 1.467 178.918 177.584 -0.222 0.000 1.156 231 A CA 1.054 53.090 52.037 -0.001 0.000 0.671 231 A CB -0.222 18.914 19.000 0.226 0.000 0.794 231 A HN 0.377 nan 8.150 nan 0.000 0.459 232 L N -1.478 119.590 121.223 -0.259 0.000 2.857 232 L HA 0.386 4.727 4.340 0.002 0.000 0.249 232 L C 1.393 178.164 176.870 -0.166 0.000 1.172 232 L CA 0.160 54.800 54.840 -0.333 0.000 0.980 232 L CB -0.150 41.676 42.059 -0.389 0.000 1.299 232 L HN 0.289 nan 8.230 nan 0.000 0.535 233 I N -0.138 120.366 120.570 -0.108 0.000 2.264 233 I HA -0.289 3.882 4.170 0.002 0.000 0.248 233 I C 1.616 177.700 176.117 -0.055 0.000 1.111 233 I CA 1.733 62.994 61.300 -0.065 0.000 1.382 233 I CB 0.126 38.101 38.000 -0.042 0.000 1.060 233 I HN 0.288 nan 8.210 nan 0.000 0.418 234 D N -0.425 119.941 120.400 -0.057 0.000 2.301 234 D HA 0.023 4.664 4.640 0.002 0.000 0.206 234 D C 0.865 177.143 176.300 -0.036 0.000 0.979 234 D CA 0.453 54.430 54.000 -0.038 0.000 0.874 234 D CB 0.099 40.881 40.800 -0.029 0.000 0.968 234 D HN 0.140 nan 8.370 nan 0.000 0.510 235 K N 1.454 121.824 120.400 -0.051 0.000 2.107 235 K HA 0.320 4.641 4.320 0.002 0.000 0.251 235 K C -1.895 174.689 176.600 -0.027 0.000 1.012 235 K CA -1.701 54.566 56.287 -0.033 0.000 0.920 235 K CB -0.062 32.416 32.500 -0.036 0.000 1.033 235 K HN -0.111 nan 8.250 nan 0.000 0.478 236 P HA -0.088 nan 4.420 nan 0.000 0.277 236 P C -0.738 176.556 177.300 -0.011 0.000 1.269 236 P CA -0.020 63.078 63.100 -0.004 0.000 0.840 236 P CB 0.321 32.028 31.700 0.010 0.000 1.156 237 Q N 0.249 120.045 119.800 -0.007 0.000 2.368 237 Q HA 0.187 4.528 4.340 0.002 0.000 0.256 237 Q C -0.014 175.984 176.000 -0.002 0.000 0.980 237 Q CA -0.746 55.049 55.803 -0.014 0.000 0.887 237 Q CB 0.457 29.188 28.738 -0.013 0.000 1.221 237 Q HN 0.243 nan 8.270 nan 0.000 0.458 238 R N 2.365 122.857 120.500 -0.013 0.000 2.582 238 R HA 0.262 4.603 4.340 0.002 0.000 0.271 238 R C -0.371 175.954 176.300 0.041 0.000 1.078 238 R CA -0.699 55.414 56.100 0.022 0.000 1.127 238 R CB 0.654 30.912 30.300 -0.070 0.000 1.038 238 R HN 0.288 nan 8.270 nan 0.000 0.500 242 L N 1.074 122.306 121.223 0.015 0.000 2.549 242 L HA 0.807 5.148 4.340 0.002 0.000 0.259 242 L C -1.119 175.750 176.870 -0.002 0.000 0.934 242 L CA -0.258 54.587 54.840 0.009 0.000 0.865 242 L CB 1.957 44.020 42.059 0.007 0.000 1.352 242 L HN 0.244 nan 8.230 nan 0.000 0.410 243 R N 4.127 124.624 120.500 -0.006 0.000 2.502 243 R HA 0.966 5.307 4.340 0.002 0.000 0.300 243 R C -1.787 174.496 176.300 -0.027 0.000 0.984 243 R CA 0.350 56.425 56.100 -0.041 0.000 0.882 243 R CB 1.861 32.138 30.300 -0.038 0.000 1.180 243 R HN 0.880 nan 8.270 nan 0.000 0.444 244 A N 3.056 125.828 122.820 -0.081 0.000 2.583 244 A HA 0.463 4.784 4.320 0.002 0.000 0.289 244 A C -1.366 176.144 177.584 -0.123 0.000 1.151 244 A CA -0.681 51.372 52.037 0.027 0.000 0.695 244 A CB 0.796 19.855 19.000 0.097 0.000 1.290 244 A HN 0.760 nan 8.150 nan 0.000 0.419 245 Y N -0.305 120.065 120.300 0.117 0.000 2.445 245 Y HA 0.230 4.781 4.550 0.002 0.000 0.247 245 Y C 0.334 176.072 175.900 -0.271 0.000 1.129 245 Y CA 0.155 58.208 58.100 -0.078 0.000 1.251 245 Y CB 0.526 38.889 38.460 -0.163 0.000 1.176 245 Y HN 0.583 nan 8.280 nan 0.000 0.522 246 H N 1.378 120.531 119.070 0.139 0.000 2.646 246 H HA 0.259 4.816 4.556 0.001 0.000 0.328 246 H C 0.667 176.010 175.328 0.023 0.000 0.998 246 H CA -0.457 55.641 56.048 0.082 0.000 1.225 246 H CB 2.040 31.847 29.762 0.076 0.000 1.457 246 H HN 0.206 nan 8.280 nan 0.000 0.505 247 L N 0.668 121.939 121.223 0.080 0.000 2.610 247 L HA 0.047 4.388 4.340 0.002 0.000 0.232 247 L C 1.318 178.142 176.870 -0.076 0.000 1.149 247 L CA 0.445 55.282 54.840 -0.006 0.000 0.872 247 L CB -0.153 41.886 42.059 -0.033 0.000 0.992 247 L HN 0.443 nan 8.230 nan 0.000 0.447 248 E N 0.917 121.090 120.200 -0.044 0.000 2.526 248 E HA -0.047 4.304 4.350 0.002 0.000 0.198 248 E C 1.536 178.108 176.600 -0.047 0.000 1.091 248 E CA 0.806 57.150 56.400 -0.093 0.000 0.880 248 E CB 0.101 29.777 29.700 -0.040 0.000 0.873 248 E HN 0.693 nan 8.360 nan 0.000 0.527 249 A N 1.174 123.987 122.820 -0.011 0.000 1.993 249 A HA 0.445 4.766 4.320 0.002 0.000 0.207 249 A C 2.338 179.910 177.584 -0.018 0.000 1.224 249 A CA 0.704 52.739 52.037 -0.002 0.000 0.749 249 A CB -0.085 18.937 19.000 0.035 0.000 0.884 249 A HN 0.298 nan 8.150 nan 0.000 0.467 250 A N 0.386 123.188 122.820 -0.029 0.000 1.873 250 A HA 0.012 4.333 4.320 0.002 0.000 0.215 250 A C 2.087 179.636 177.584 -0.058 0.000 1.186 250 A CA 1.364 53.378 52.037 -0.039 0.000 0.616 250 A CB -0.724 18.251 19.000 -0.042 0.000 0.823 250 A HN 0.429 nan 8.150 nan 0.000 0.442 251 L N -0.450 120.712 121.223 -0.102 0.000 1.997 251 L HA -0.313 4.028 4.340 0.002 0.000 0.216 251 L C 3.073 179.901 176.870 -0.069 0.000 1.074 251 L CA 1.414 56.182 54.840 -0.120 0.000 0.763 251 L CB -0.750 41.178 42.059 -0.219 0.000 0.890 251 L HN 0.445 nan 8.230 nan 0.000 0.434 252 A N 0.450 123.235 122.820 -0.059 0.000 2.054 252 A HA -0.236 4.086 4.320 0.002 0.000 0.223 252 A C 1.958 179.528 177.584 -0.023 0.000 1.169 252 A CA 2.446 54.462 52.037 -0.035 0.000 0.655 252 A CB -0.888 18.096 19.000 -0.026 0.000 0.812 252 A HN 0.724 nan 8.150 nan 0.000 0.462 253 I N -3.196 117.360 120.570 -0.023 0.000 4.147 253 I HA 0.197 4.368 4.170 0.002 0.000 0.329 253 I C 1.249 177.360 176.117 -0.010 0.000 1.424 253 I CA 0.287 61.579 61.300 -0.014 0.000 1.127 253 I CB 0.481 38.474 38.000 -0.010 0.000 1.128 253 I HN -0.016 nan 8.210 nan 0.000 0.417 254 V N -1.924 117.983 119.914 -0.012 0.000 2.867 254 V HA -0.111 4.010 4.120 0.002 0.000 0.260 254 V C 1.017 177.113 176.094 0.003 0.000 1.099 254 V CA 1.556 63.858 62.300 0.003 0.000 1.122 254 V CB -1.108 30.717 31.823 0.002 0.000 0.708 254 V HN 0.316 nan 8.190 nan 0.000 0.490 255 D N 0.065 120.463 120.400 -0.004 0.000 2.519 255 D HA 0.266 4.907 4.640 0.002 0.000 0.238 255 D C 1.102 177.396 176.300 -0.009 0.000 1.192 255 D CA 0.737 54.733 54.000 -0.006 0.000 0.835 255 D CB 0.449 41.246 40.800 -0.005 0.000 0.975 255 D HN 0.596 nan 8.370 nan 0.000 0.490 256 T N -1.514 113.034 114.554 -0.009 0.000 3.517 256 T HA 0.173 4.524 4.350 0.002 0.000 0.190 256 T C -0.185 174.507 174.700 -0.013 0.000 0.906 256 T CA -0.340 61.753 62.100 -0.011 0.000 1.009 256 T CB 0.540 69.403 68.868 -0.009 0.000 1.158 256 T HN -0.161 nan 8.240 nan 0.000 0.312 257 L N 3.159 124.377 121.223 -0.008 0.000 2.375 257 L HA 0.433 4.775 4.340 0.002 0.000 0.271 257 L C -2.328 174.546 176.870 0.007 0.000 1.107 257 L CA -2.116 52.721 54.840 -0.005 0.000 0.806 257 L CB 0.165 42.222 42.059 -0.003 0.000 1.146 257 L HN 0.091 nan 8.230 nan 0.000 0.447 258 P HA 0.183 nan 4.420 nan 0.000 0.226 258 P C -0.445 176.976 177.300 0.202 0.000 1.783 258 P CA -0.282 62.830 63.100 0.020 0.000 0.980 258 P CB -0.658 30.979 31.700 -0.104 0.000 1.967 259 I N -2.144 118.485 120.570 0.099 0.000 2.634 259 I HA 0.248 4.420 4.170 0.002 0.000 0.284 259 I C 0.137 176.200 176.117 -0.090 0.000 1.124 259 I CA -0.522 60.772 61.300 -0.011 0.000 1.417 259 I CB 0.297 38.281 38.000 -0.026 0.000 1.396 259 I HN -0.139 nan 8.210 nan 0.000 0.571 260 I N 6.226 126.647 120.570 -0.248 0.000 2.331 260 I HA 0.316 4.487 4.170 0.002 0.000 0.292 260 I C 0.110 176.181 176.117 -0.077 0.000 0.998 260 I CA -0.100 61.056 61.300 -0.239 0.000 1.267 260 I CB 1.073 38.907 38.000 -0.277 0.000 1.386 260 I HN 0.435 nan 8.210 nan 0.000 0.476 261 I N 5.987 126.528 120.570 -0.048 0.000 2.312 261 I HA 0.225 4.397 4.170 0.002 0.000 0.291 261 I C 0.067 176.197 176.117 0.021 0.000 1.031 261 I CA -0.347 60.949 61.300 -0.008 0.000 1.293 261 I CB 0.541 38.523 38.000 -0.029 0.000 1.403 261 I HN 0.494 nan 8.210 nan 0.000 0.484 262 T N 6.597 121.184 114.554 0.054 0.000 2.856 262 T HA 0.522 4.873 4.350 0.002 0.000 0.292 262 T C 0.073 174.764 174.700 -0.015 0.000 0.980 262 T CA -0.493 61.628 62.100 0.034 0.000 1.091 262 T CB 1.454 70.356 68.868 0.058 0.000 0.936 262 T HN 0.507 nan 8.240 nan 0.000 0.503 263 V N 0.800 120.692 119.914 -0.036 0.000 3.188 263 V HA 0.712 4.833 4.120 0.002 0.000 0.305 263 V C -3.167 172.921 176.094 -0.010 0.000 1.232 263 V CA -3.349 58.942 62.300 -0.015 0.000 1.043 263 V CB 1.623 33.441 31.823 -0.009 0.000 1.068 263 V HN 0.456 nan 8.190 nan 0.000 0.439 264 P HA 0.264 nan 4.420 nan 0.000 0.266 264 P C 0.775 178.093 177.300 0.029 0.000 1.195 264 P CA 0.793 63.937 63.100 0.073 0.000 0.768 264 P CB 0.981 32.808 31.700 0.213 0.000 0.838 265 A N 3.458 126.241 122.820 -0.062 0.000 1.892 265 A HA -0.254 4.068 4.320 0.002 0.000 0.218 265 A C 1.472 178.949 177.584 -0.178 0.000 1.188 265 A CA 2.384 54.306 52.037 -0.191 0.000 0.631 265 A CB -1.531 17.377 19.000 -0.154 0.000 0.822 265 A HN 0.567 nan 8.150 nan 0.000 0.447 266 D N -0.592 119.836 120.400 0.047 0.000 2.178 266 D HA -0.076 4.565 4.640 0.002 0.000 0.202 266 D C 1.648 177.966 176.300 0.030 0.000 0.974 266 D CA 0.868 54.924 54.000 0.093 0.000 0.841 266 D CB -0.240 40.598 40.800 0.065 0.000 0.953 266 D HN 0.348 nan 8.370 nan 0.000 0.478 267 L N 0.900 122.132 121.223 0.015 0.000 2.056 267 L HA 0.025 4.366 4.340 0.002 0.000 0.207 267 L C 2.108 178.977 176.870 -0.003 0.000 1.078 267 L CA 1.413 56.247 54.840 -0.009 0.000 0.749 267 L CB -0.838 41.237 42.059 0.026 0.000 0.901 267 L HN 0.044 nan 8.230 nan 0.000 0.433 268 A N -1.607 121.170 122.820 -0.073 0.000 2.024 268 A HA -0.239 4.082 4.320 0.002 0.000 0.220 268 A C 2.034 179.554 177.584 -0.108 0.000 1.164 268 A CA 1.858 53.813 52.037 -0.137 0.000 0.643 268 A CB -0.852 17.982 19.000 -0.276 0.000 0.806 268 A HN 0.546 nan 8.150 nan 0.000 0.451 269 Y N -0.852 119.456 120.300 0.013 0.000 2.231 269 Y HA -0.015 4.536 4.550 0.002 0.000 0.294 269 Y C 2.293 178.199 175.900 0.009 0.000 1.120 269 Y CA 0.474 58.578 58.100 0.007 0.000 1.141 269 Y CB -0.663 37.796 38.460 -0.002 0.000 1.022 269 Y HN 0.237 nan 8.280 nan 0.000 0.523 270 L N -0.620 120.700 121.223 0.162 0.000 2.042 270 L HA -0.174 4.167 4.340 0.002 0.000 0.210 270 L C 1.850 178.756 176.870 0.059 0.000 1.076 270 L CA 1.889 56.783 54.840 0.090 0.000 0.749 270 L CB -0.695 41.395 42.059 0.052 0.000 0.893 270 L HN 0.154 nan 8.230 nan 0.000 0.432 271 V N -0.311 119.653 119.914 0.083 0.000 2.492 271 V HA 0.013 4.134 4.120 0.002 0.000 0.241 271 V C 2.821 179.003 176.094 0.146 0.000 1.041 271 V CA 1.042 63.419 62.300 0.128 0.000 1.057 271 V CB -0.260 31.702 31.823 0.231 0.000 0.711 271 V HN 0.526 nan 8.190 nan 0.000 0.468 272 A N 0.892 123.792 122.820 0.134 0.000 1.882 272 A HA -0.330 3.992 4.320 0.002 0.000 0.220 272 A C 2.058 179.703 177.584 0.101 0.000 1.253 272 A CA 2.471 54.582 52.037 0.124 0.000 0.664 272 A CB -0.807 18.239 19.000 0.076 0.000 0.838 272 A HN 0.636 nan 8.150 nan 0.000 0.460 273 E N 0.310 120.548 120.200 0.064 0.000 2.086 273 E HA -0.288 4.064 4.350 0.002 0.000 0.200 273 E C 1.843 178.435 176.600 -0.013 0.000 1.012 273 E CA 1.834 58.253 56.400 0.031 0.000 0.812 273 E CB -0.579 29.137 29.700 0.027 0.000 0.743 273 E HN 0.916 nan 8.360 nan 0.000 0.453 274 R N -0.559 119.887 120.500 -0.089 0.000 2.323 274 R HA 0.007 4.348 4.340 0.002 0.000 0.198 274 R C 0.717 176.849 176.300 -0.281 0.000 0.988 274 R CA 0.783 56.753 56.100 -0.216 0.000 1.041 274 R CB -0.234 29.854 30.300 -0.354 0.000 0.926 274 R HN 0.126 nan 8.270 nan 0.000 0.476 275 Y N 0.884 121.192 120.300 0.013 0.000 2.588 275 Y HA 0.215 4.766 4.550 0.002 0.000 0.247 275 Y C -0.542 175.365 175.900 0.011 0.000 1.157 275 Y CA -1.425 56.682 58.100 0.012 0.000 1.215 275 Y CB 0.545 39.012 38.460 0.012 0.000 1.245 275 Y HN 0.082 nan 8.280 nan 0.000 0.534 276 D N 1.593 122.071 120.400 0.129 0.000 2.828 276 D HA -0.158 4.483 4.640 0.002 0.000 0.241 276 D C -0.534 175.815 176.300 0.083 0.000 1.142 276 D CA 0.991 55.042 54.000 0.085 0.000 0.755 276 D CB -1.174 39.670 40.800 0.072 0.000 1.014 276 D HN 0.440 nan 8.370 nan 0.000 0.420 277 L N -3.110 118.161 121.223 0.080 0.000 2.469 277 L HA 0.780 5.121 4.340 0.002 0.000 0.256 277 L C -0.280 176.612 176.870 0.035 0.000 1.006 277 L CA -1.149 53.723 54.840 0.053 0.000 0.832 277 L CB 2.189 44.277 42.059 0.048 0.000 1.421 277 L HN -0.110 nan 8.230 nan 0.000 0.410 278 V N 0.075 119.996 119.914 0.011 0.000 2.567 278 V HA 0.582 4.704 4.120 0.002 0.000 0.289 278 V C 0.063 176.147 176.094 -0.017 0.000 1.049 278 V CA -0.481 61.820 62.300 0.003 0.000 0.969 278 V CB 1.438 33.258 31.823 -0.005 0.000 0.995 278 V HN 0.548 nan 8.190 nan 0.000 0.471 279 V N 5.339 125.249 119.914 -0.007 0.000 2.270 279 V HA 0.358 4.479 4.120 0.002 0.000 0.263 279 V C 0.457 176.527 176.094 -0.041 0.000 1.066 279 V CA -0.526 61.751 62.300 -0.037 0.000 0.857 279 V CB 0.075 31.887 31.823 -0.019 0.000 1.099 279 V HN 0.863 nan 8.190 nan 0.000 0.476 280 K N 5.509 125.870 120.400 -0.064 0.000 2.205 280 K HA 0.454 4.775 4.320 0.002 0.000 0.279 280 K C -2.596 173.947 176.600 -0.094 0.000 1.027 280 K CA -1.778 54.470 56.287 -0.065 0.000 0.932 280 K CB 1.864 34.323 32.500 -0.068 0.000 1.032 280 K HN 0.278 nan 8.250 nan 0.000 0.466 281 P HA 0.155 nan 4.420 nan 0.000 0.274 281 P C 0.004 177.178 177.300 -0.211 0.000 1.231 281 P CA -0.525 62.495 63.100 -0.133 0.000 0.790 281 P CB 0.539 32.183 31.700 -0.094 0.000 0.951 282 L N 3.919 124.952 121.223 -0.316 0.000 2.601 282 L HA -0.002 4.339 4.340 0.002 0.000 0.277 282 L C -1.045 175.520 176.870 -0.508 0.000 1.219 282 L CA -0.754 53.740 54.840 -0.578 0.000 0.915 282 L CB -0.020 41.561 42.059 -0.798 0.000 1.160 282 L HN 0.337 nan 8.230 nan 0.000 0.494 283 P HA 0.065 nan 4.420 nan 0.000 0.253 283 P C -0.758 176.495 177.300 -0.079 0.000 1.508 283 P CA 0.265 63.230 63.100 -0.225 0.000 0.883 283 P CB -0.302 31.332 31.700 -0.110 0.000 1.519 284 F N -3.296 116.567 119.950 -0.144 0.000 2.741 284 F HA 0.528 5.056 4.527 0.002 0.000 0.313 284 F C -1.240 174.555 175.800 -0.009 0.000 1.153 284 F CA -1.972 55.984 58.000 -0.073 0.000 0.931 284 F CB 0.177 39.126 39.000 -0.086 0.000 1.335 284 F HN -0.418 nan 8.300 nan 0.000 0.460 285 Q N 1.663 121.680 119.800 0.362 0.000 2.244 285 Q HA 0.345 4.686 4.340 0.002 0.000 0.276 285 Q C -1.427 174.812 176.000 0.398 0.000 1.122 285 Q CA 0.638 56.590 55.803 0.248 0.000 0.920 285 Q CB -0.122 28.721 28.738 0.174 0.000 1.186 285 Q HN 0.584 nan 8.270 nan 0.000 0.393 286 F N 1.741 121.720 119.950 0.049 0.000 2.716 286 F HA 0.277 4.805 4.527 0.001 0.000 0.354 286 F C -0.552 175.251 175.800 0.005 0.000 1.168 286 F CA -0.790 57.248 58.000 0.064 0.000 1.045 286 F CB 1.284 40.296 39.000 0.019 0.000 1.311 286 F HN 0.395 nan 8.300 nan 0.000 0.477 287 T N 6.918 121.230 114.554 -0.403 0.000 2.871 287 T HA 0.102 4.453 4.350 0.002 0.000 0.296 287 T C -2.435 171.941 174.700 -0.540 0.000 0.998 287 T CA -0.458 61.415 62.100 -0.378 0.000 1.162 287 T CB 0.088 68.774 68.868 -0.303 0.000 0.947 287 T HN 0.276 nan 8.240 nan 0.000 0.536 288 P HA 0.139 nan 4.420 nan 0.000 0.265 288 P C -0.075 177.068 177.300 -0.263 0.000 1.193 288 P CA -0.350 62.568 63.100 -0.305 0.000 0.765 288 P CB 0.181 31.741 31.700 -0.235 0.000 0.823 289 F N 0.560 120.464 119.950 -0.078 0.000 2.375 289 F HA 0.512 5.042 4.527 0.004 0.000 0.313 289 F C 0.331 176.145 175.800 0.023 0.000 1.176 289 F CA -0.894 57.084 58.000 -0.037 0.000 1.142 289 F CB 0.092 39.106 39.000 0.025 0.000 1.275 289 F HN 0.111 nan 8.300 nan 0.000 0.544 290 D N -0.109 120.489 120.400 0.329 0.000 2.210 290 D HA 0.236 4.878 4.640 0.002 0.000 0.249 290 D C -1.414 175.129 176.300 0.406 0.000 1.062 290 D CA 0.087 54.237 54.000 0.249 0.000 0.891 290 D CB 1.186 42.066 40.800 0.132 0.000 1.186 290 D HN 0.513 nan 8.370 nan 0.000 0.432 291 Y N 0.469 120.869 120.300 0.167 0.000 2.468 291 Y HA 0.403 4.955 4.550 0.003 0.000 0.342 291 Y C 0.051 176.029 175.900 0.130 0.000 1.021 291 Y CA -0.313 57.894 58.100 0.177 0.000 1.079 291 Y CB 1.614 40.190 38.460 0.192 0.000 1.226 291 Y HN 0.231 nan 8.280 nan 0.000 0.460 295 W N 2.687 123.979 121.300 -0.014 0.000 3.059 295 W HA 0.532 5.194 4.660 0.003 0.000 0.329 295 W C -1.347 175.172 176.519 -0.000 0.000 1.246 295 W CA -0.722 56.628 57.345 0.008 0.000 1.190 295 W CB 0.464 29.931 29.460 0.013 0.000 1.423 295 W HN 0.650 nan 8.180 nan 0.000 0.571 296 H N 1.724 120.882 119.070 0.147 0.000 2.683 296 H HA 0.357 4.913 4.556 0.001 0.000 0.339 296 H C 1.190 176.560 175.328 0.071 0.000 1.081 296 H CA 1.132 57.189 56.048 0.016 0.000 1.432 296 H CB 2.174 31.937 29.762 0.001 0.000 1.462 296 H HN 0.798 nan 8.280 nan 0.000 0.557 297 A N 6.037 128.734 122.820 -0.206 0.000 2.024 297 A HA -0.206 4.115 4.320 0.002 0.000 0.220 297 A C 2.459 180.125 177.584 0.135 0.000 1.164 297 A CA 1.540 53.544 52.037 -0.055 0.000 0.643 297 A CB -0.547 18.349 19.000 -0.174 0.000 0.806 297 A HN 0.889 nan 8.150 nan 0.000 0.451 298 R N -0.085 120.650 120.500 0.391 0.000 2.119 298 R HA -0.223 4.118 4.340 0.002 0.000 0.246 298 R C 1.425 177.815 176.300 0.149 0.000 1.146 298 R CA 2.334 58.588 56.100 0.256 0.000 0.962 298 R CB -1.061 29.336 30.300 0.161 0.000 0.863 298 R HN 0.470 nan 8.270 nan 0.000 0.442 299 C N 1.025 120.450 119.300 0.209 0.000 2.573 299 C HA 0.115 4.576 4.460 0.002 0.000 0.273 299 C C 2.045 177.086 174.990 0.085 0.000 1.346 299 C CA 0.024 59.126 59.018 0.139 0.000 1.702 299 C CB -0.685 27.155 27.740 0.166 0.000 1.751 299 C HN 0.615 nan 8.230 nan 0.000 0.583 300 E N 1.176 121.433 120.200 0.095 0.000 2.051 300 E HA -0.168 4.183 4.350 0.002 0.000 0.192 300 E C 1.592 178.125 176.600 -0.112 0.000 0.991 300 E CA 1.438 57.829 56.400 -0.015 0.000 0.799 300 E CB -0.101 29.503 29.700 -0.161 0.000 0.748 300 E HN 0.635 nan 8.360 nan 0.000 0.449 301 H N -0.720 118.383 119.070 0.054 0.000 2.520 301 H HA 0.288 4.846 4.556 0.003 0.000 0.284 301 H C -0.150 175.168 175.328 -0.016 0.000 1.037 301 H CA 0.093 56.151 56.048 0.017 0.000 1.168 301 H CB 0.091 29.869 29.762 0.027 0.000 1.497 301 H HN -0.034 nan 8.280 nan 0.000 0.547 302 S N 2.525 118.259 115.700 0.056 0.000 2.443 302 S HA 0.081 4.552 4.470 0.002 0.000 0.284 302 S C -1.338 173.204 174.600 -0.097 0.000 1.206 302 S CA -1.281 56.911 58.200 -0.015 0.000 1.074 302 S CB 0.878 64.067 63.200 -0.018 0.000 0.963 302 S HN 0.076 nan 8.310 nan 0.000 0.501 303 P HA -0.145 nan 4.420 nan 0.000 0.217 303 P C 1.221 178.106 177.300 -0.692 0.000 1.151 303 P CA 1.486 64.381 63.100 -0.341 0.000 0.849 303 P CB 0.095 31.599 31.700 -0.328 0.000 0.787 304 A N -0.462 121.952 122.820 -0.676 0.000 1.855 304 A HA -0.206 4.115 4.320 0.002 0.000 0.215 304 A C 2.230 179.833 177.584 0.032 0.000 1.191 304 A CA 1.341 53.110 52.037 -0.446 0.000 0.613 304 A CB -1.265 17.715 19.000 -0.034 0.000 0.829 304 A HN 0.092 nan 8.150 nan 0.000 0.442 305 Q N 0.096 119.910 119.800 0.023 0.000 2.181 305 Q HA -0.189 4.153 4.340 0.002 0.000 0.205 305 Q C 1.745 177.648 176.000 -0.163 0.000 0.980 305 Q CA 1.634 57.423 55.803 -0.024 0.000 0.862 305 Q CB -0.439 28.268 28.738 -0.052 0.000 0.905 305 Q HN 0.799 nan 8.270 nan 0.000 0.429 306 E N -0.550 119.562 120.200 -0.147 0.000 2.106 306 E HA -0.171 4.180 4.350 0.002 0.000 0.192 306 E C 1.680 178.230 176.600 -0.082 0.000 0.984 306 E CA 0.614 56.929 56.400 -0.142 0.000 0.806 306 E CB -0.182 29.473 29.700 -0.075 0.000 0.750 306 E HN 0.401 nan 8.360 nan 0.000 0.458 307 W N 1.835 123.013 121.300 -0.204 0.000 2.354 307 W HA -0.174 4.487 4.660 0.002 0.000 0.315 307 W C 1.882 178.321 176.519 -0.133 0.000 1.206 307 W CA 1.125 58.418 57.345 -0.088 0.000 1.290 307 W CB -0.510 28.998 29.460 0.081 0.000 1.152 307 W HN -0.026 nan 8.180 nan 0.000 0.489 308 L N 1.042 122.094 121.223 -0.285 0.000 1.971 308 L HA -0.300 4.041 4.340 0.002 0.000 0.215 308 L C 2.718 179.278 176.870 -0.516 0.000 1.072 308 L CA 2.273 56.742 54.840 -0.618 0.000 0.758 308 L CB -0.722 41.071 42.059 -0.443 0.000 0.889 308 L HN 0.055 nan 8.230 nan 0.000 0.433 309 R N -0.354 119.915 120.500 -0.385 0.000 2.091 309 R HA -0.168 4.173 4.340 0.002 0.000 0.238 309 R C 2.460 178.578 176.300 -0.304 0.000 1.136 309 R CA 1.733 57.615 56.100 -0.363 0.000 0.959 309 R CB -0.535 29.453 30.300 -0.519 0.000 0.856 309 R HN 0.610 nan 8.270 nan 0.000 0.437 310 S N 1.187 116.709 115.700 -0.297 0.000 2.353 310 S HA -0.168 4.303 4.470 0.002 0.000 0.222 310 S C 2.351 176.799 174.600 -0.254 0.000 1.035 310 S CA 1.745 59.812 58.200 -0.222 0.000 1.025 310 S CB -1.131 61.970 63.200 -0.165 0.000 0.902 310 S HN 0.276 nan 8.310 nan 0.000 0.440 311 V N 0.365 120.020 119.914 -0.433 0.000 2.343 311 V HA -0.060 4.061 4.120 0.002 0.000 0.247 311 V C 2.371 178.317 176.094 -0.245 0.000 1.051 311 V CA 1.614 63.681 62.300 -0.389 0.000 1.036 311 V CB -1.387 30.041 31.823 -0.659 0.000 0.654 311 V HN 0.415 nan 8.190 nan 0.000 0.451 312 V N 0.085 119.846 119.914 -0.255 0.000 2.626 312 V HA -0.133 3.988 4.120 0.002 0.000 0.252 312 V C 2.836 178.882 176.094 -0.080 0.000 1.067 312 V CA 2.271 64.489 62.300 -0.137 0.000 1.081 312 V CB -0.885 30.867 31.823 -0.118 0.000 0.686 312 V HN 0.529 nan 8.190 nan 0.000 0.468 313 R N -0.040 120.399 120.500 -0.101 0.000 2.057 313 R HA -0.137 4.204 4.340 0.002 0.000 0.229 313 R C 2.356 178.632 176.300 -0.039 0.000 1.136 313 R CA 1.677 57.744 56.100 -0.054 0.000 0.952 313 R CB -0.091 30.171 30.300 -0.062 0.000 0.848 313 R HN 0.566 nan 8.270 nan 0.000 0.430 314 E N -0.043 120.125 120.200 -0.052 0.000 2.031 314 E HA -0.191 4.160 4.350 0.002 0.000 0.193 314 E C 1.984 178.587 176.600 0.005 0.000 0.994 314 E CA 1.192 57.578 56.400 -0.023 0.000 0.800 314 E CB 0.096 29.780 29.700 -0.027 0.000 0.752 314 E HN 0.239 nan 8.360 nan 0.000 0.447 315 E N 0.162 120.370 120.200 0.013 0.000 2.110 315 E HA -0.177 4.174 4.350 0.002 0.000 0.193 315 E C 2.204 178.816 176.600 0.019 0.000 0.988 315 E CA 0.587 57.051 56.400 0.107 0.000 0.804 315 E CB -0.564 29.219 29.700 0.139 0.000 0.745 315 E HN 0.311 nan 8.360 nan 0.000 0.458 316 C N 1.040 120.319 119.300 -0.036 0.000 2.413 316 C HA -0.165 4.297 4.460 0.002 0.000 0.277 316 C C 3.149 178.069 174.990 -0.117 0.000 1.265 316 C CA 1.532 60.494 59.018 -0.094 0.000 1.752 316 C CB -1.086 26.640 27.740 -0.023 0.000 1.998 316 C HN 0.574 nan 8.230 nan 0.000 0.489 317 S N 0.690 116.355 115.700 -0.059 0.000 2.345 317 S HA -0.152 4.319 4.470 0.002 0.000 0.220 317 S C 1.930 176.495 174.600 -0.059 0.000 1.031 317 S CA 0.929 59.100 58.200 -0.047 0.000 0.996 317 S CB -0.618 62.572 63.200 -0.017 0.000 0.882 317 S HN 0.622 nan 8.310 nan 0.000 0.445 318 R N 0.599 121.093 120.500 -0.010 0.000 2.140 318 R HA -0.137 4.204 4.340 0.002 0.000 0.250 318 R C 2.350 178.604 176.300 -0.078 0.000 1.150 318 R CA 1.646 57.778 56.100 0.054 0.000 0.966 318 R CB -1.061 29.381 30.300 0.237 0.000 0.869 318 R HN 0.445 nan 8.270 nan 0.000 0.445 319 L N 1.280 122.244 121.223 -0.431 0.000 1.970 319 L HA -0.175 4.167 4.340 0.002 0.000 0.212 319 L C 2.105 178.772 176.870 -0.338 0.000 1.071 319 L CA 1.622 55.958 54.840 -0.840 0.000 0.751 319 L CB -0.833 40.595 42.059 -1.053 0.000 0.889 319 L HN 0.154 nan 8.230 nan 0.000 0.432 320 I N -0.467 119.973 120.570 -0.216 0.000 2.069 320 I HA -0.402 3.769 4.170 0.002 0.000 0.237 320 I C 2.601 178.668 176.117 -0.084 0.000 1.053 320 I CA 1.700 62.930 61.300 -0.117 0.000 1.311 320 I CB -0.573 37.381 38.000 -0.077 0.000 1.030 320 I HN 0.443 nan 8.210 nan 0.000 0.398 321 A N 0.346 123.128 122.820 -0.063 0.000 1.909 321 A HA -0.309 4.012 4.320 0.002 0.000 0.221 321 A C 2.055 179.615 177.584 -0.039 0.000 1.223 321 A CA 2.015 54.030 52.037 -0.038 0.000 0.658 321 A CB -0.757 18.232 19.000 -0.017 0.000 0.831 321 A HN 0.419 nan 8.150 nan 0.000 0.462 322 K N -0.353 120.027 120.400 -0.033 0.000 2.699 322 K HA 0.023 4.344 4.320 0.002 0.000 0.205 322 K C 0.340 176.893 176.600 -0.079 0.000 1.008 322 K CA 0.245 56.518 56.287 -0.024 0.000 1.100 322 K CB -0.132 32.403 32.500 0.058 0.000 0.878 322 K HN 0.456 nan 8.250 nan 0.000 0.496 323 R N 0.000 120.443 120.500 -0.095 0.000 2.786 323 R HA 0.000 4.341 4.340 0.002 0.000 0.208 323 R CA 0.000 56.013 56.100 -0.146 0.000 0.921 323 R CB 0.000 30.246 30.300 -0.090 0.000 0.687 323 R HN 0.000 nan 8.270 nan 0.000 0.535