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 3aln_1_C DATA FIRST_RESID 100 DATA SEQUENCE EDLKDLGEXX XXXXXXXNKM VXXXXXXIMA VKRIRSTXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXCP YIVQFYXXXX XXXXCWICME LMSTSFDKFY KYVYSVLDDV DATA SEQUENCE IPEEILGKIT LATVKALNHL KENLKXXXXX XKPSNILLDR SGNIKLCDFX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXSD VWSLGITLYE DATA SEQUENCE LATGRFXXXX XXXXXXXXXX XXXXXPPQLS NSEEREFSPS FINFVNLCLT DATA SEQUENCE KDESKRPKYK ELLKHPFILM YEERAVEVAC YVCKILDQMP A 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 100 E HA 0.000 nan 4.350 nan 0.000 0.291 100 E C 0.000 176.632 176.600 0.053 0.000 1.382 100 E CA 0.000 56.434 56.400 0.057 0.000 0.976 100 E CB 0.000 29.765 29.700 0.108 0.000 0.812 101 D N -0.251 120.178 120.400 0.049 0.000 3.031 101 D HA -0.207 4.433 4.640 0.000 0.000 0.180 101 D C 0.043 176.396 176.300 0.088 0.000 1.571 101 D CA 1.805 55.840 54.000 0.059 0.000 2.057 101 D CB -0.457 40.374 40.800 0.051 0.000 1.356 101 D HN 0.411 nan 8.370 nan 0.000 0.442 102 L N -0.111 121.189 121.223 0.130 0.000 2.342 102 L HA 0.585 4.926 4.340 0.000 0.000 0.271 102 L C 0.161 177.108 176.870 0.129 0.000 1.008 102 L CA -0.757 54.177 54.840 0.157 0.000 0.818 102 L CB 2.297 44.522 42.059 0.277 0.000 1.296 102 L HN -0.130 nan 8.230 nan 0.000 0.427 103 K N 1.469 121.921 120.400 0.086 0.000 2.613 103 K HA 0.262 4.582 4.320 0.000 0.000 0.248 103 K C -1.265 175.350 176.600 0.026 0.000 0.959 103 K CA -0.606 55.715 56.287 0.057 0.000 0.855 103 K CB 1.736 34.261 32.500 0.042 0.000 1.143 103 K HN 0.500 nan 8.250 nan 0.000 0.437 104 D N 3.192 123.600 120.400 0.014 0.000 2.362 104 D HA 0.193 4.833 4.640 0.000 0.000 0.242 104 D C 0.446 176.733 176.300 -0.022 0.000 1.132 104 D CA 0.037 54.021 54.000 -0.026 0.000 0.907 104 D CB 1.014 41.788 40.800 -0.044 0.000 1.195 104 D HN 0.531 nan 8.370 nan 0.000 0.429 105 L N 0.969 122.169 121.223 -0.037 0.000 2.806 105 L HA 0.537 4.877 4.340 0.000 0.000 0.242 105 L C 1.132 177.978 176.870 -0.040 0.000 1.068 105 L CA 0.210 55.031 54.840 -0.032 0.000 0.923 105 L CB 0.341 42.382 42.059 -0.030 0.000 1.364 105 L HN 0.611 nan 8.230 nan 0.000 0.511 106 G N -0.865 107.902 108.800 -0.054 0.000 2.345 106 G HA2 0.117 4.077 3.960 0.000 0.000 0.285 106 G HA3 0.117 4.077 3.960 0.000 0.000 0.285 106 G C -1.588 173.269 174.900 -0.071 0.000 1.297 106 G CA -0.746 44.320 45.100 -0.057 0.000 0.875 106 G HN -0.184 nan 8.290 nan 0.000 0.506 118 K N 3.155 123.490 120.400 -0.109 0.000 2.316 118 K HA 0.417 4.737 4.320 0.000 0.000 0.289 118 K C -0.879 175.678 176.600 -0.071 0.000 1.070 118 K CA 0.239 56.476 56.287 -0.084 0.000 0.928 118 K CB 0.451 32.911 32.500 -0.066 0.000 1.039 118 K HN 0.493 nan 8.250 nan 0.000 0.480 119 M N 4.465 124.030 119.600 -0.058 0.000 2.457 119 M HA 0.182 4.662 4.480 0.000 0.000 0.300 119 M C 0.008 176.316 176.300 0.014 0.000 1.141 119 M CA -1.206 54.078 55.300 -0.026 0.000 0.901 119 M CB 1.893 34.472 32.600 -0.036 0.000 1.687 119 M HN 0.384 nan 8.290 nan 0.000 0.449 128 M N 3.288 122.920 119.600 0.053 0.000 3.084 128 M HA 0.964 5.444 4.480 0.000 0.000 0.273 128 M C -1.549 174.719 176.300 -0.055 0.000 1.242 128 M CA -0.896 54.424 55.300 0.032 0.000 0.819 128 M CB 2.449 35.126 32.600 0.129 0.000 1.625 128 M HN 0.517 nan 8.290 nan 0.000 0.493 129 A N 1.092 123.838 122.820 -0.124 0.000 2.303 129 A HA 0.768 5.088 4.320 0.000 0.000 0.320 129 A C -0.984 176.514 177.584 -0.142 0.000 1.192 129 A CA -0.751 51.201 52.037 -0.141 0.000 0.821 129 A CB 1.069 19.970 19.000 -0.164 0.000 1.188 129 A HN 0.687 nan 8.150 nan 0.000 0.492 130 V N 2.440 122.255 119.914 -0.165 0.000 2.349 130 V HA 0.581 4.701 4.120 0.000 0.000 0.284 130 V C 0.650 176.577 176.094 -0.278 0.000 1.014 130 V CA -0.558 61.615 62.300 -0.211 0.000 0.826 130 V CB 0.719 32.361 31.823 -0.301 0.000 1.009 130 V HN 1.107 nan 8.190 nan 0.000 0.431 131 K N 2.942 123.239 120.400 -0.172 0.000 2.436 131 K HA 0.415 4.735 4.320 0.000 0.000 0.275 131 K C 0.294 176.771 176.600 -0.204 0.000 0.999 131 K CA -0.106 56.097 56.287 -0.140 0.000 0.980 131 K CB 0.194 32.673 32.500 -0.035 0.000 0.919 131 K HN 0.733 nan 8.250 nan 0.000 0.484 132 R N 1.468 121.868 120.500 -0.166 0.000 2.983 132 R HA 0.404 4.744 4.340 0.000 0.000 0.300 132 R C 0.138 176.418 176.300 -0.035 0.000 1.367 132 R CA 0.116 56.133 56.100 -0.139 0.000 1.564 132 R CB -0.215 29.971 30.300 -0.190 0.000 1.314 132 R HN 0.785 nan 8.270 nan 0.000 0.622 133 I N 0.290 120.859 120.570 -0.001 0.000 2.556 133 I HA 0.556 4.726 4.170 0.000 0.000 0.284 133 I C 0.806 176.956 176.117 0.055 0.000 1.114 133 I CA -0.176 61.133 61.300 0.016 0.000 1.418 133 I CB -0.209 37.796 38.000 0.009 0.000 1.394 133 I HN 0.620 nan 8.210 nan 0.000 0.552 134 R N 4.711 125.238 120.500 0.044 0.000 2.216 134 R HA 0.599 4.939 4.340 0.000 0.000 0.332 134 R C 0.499 176.828 176.300 0.049 0.000 1.056 134 R CA 0.047 56.181 56.100 0.056 0.000 0.901 134 R CB -0.256 30.071 30.300 0.044 0.000 1.039 134 R HN 1.879 nan 8.270 nan 0.000 0.456 135 S N 0.997 116.731 115.700 0.056 0.000 2.411 135 S HA 0.460 4.930 4.470 0.000 0.000 0.304 135 S C 0.369 174.991 174.600 0.038 0.000 1.098 135 S CA 0.126 58.355 58.200 0.047 0.000 1.068 135 S CB 0.181 63.411 63.200 0.051 0.000 1.032 135 S HN 1.002 nan 8.310 nan 0.000 0.511 159 P HA -0.132 nan 4.420 nan 0.000 0.219 159 P C 0.557 177.610 177.300 -0.412 0.000 1.146 159 P CA 1.799 64.715 63.100 -0.306 0.000 0.808 159 P CB -0.155 31.330 31.700 -0.358 0.000 0.779 160 Y N -1.188 119.060 120.300 -0.086 0.000 2.467 160 Y HA 0.300 4.850 4.550 0.000 0.000 0.250 160 Y C 1.494 177.371 175.900 -0.040 0.000 1.155 160 Y CA -0.432 57.639 58.100 -0.048 0.000 1.249 160 Y CB -0.045 38.400 38.460 -0.024 0.000 1.146 160 Y HN -0.139 nan 8.280 nan 0.000 0.524 161 I N -0.194 120.402 120.570 0.042 0.000 2.793 161 I HA 0.244 4.414 4.170 0.000 0.000 0.313 161 I C -0.065 176.001 176.117 -0.085 0.000 0.998 161 I CA -1.511 59.797 61.300 0.013 0.000 1.140 161 I CB 1.261 39.304 38.000 0.072 0.000 1.327 161 I HN -0.296 nan 8.210 nan 0.000 0.491 162 V N 1.154 120.958 119.914 -0.183 0.000 2.843 162 V HA 0.093 4.213 4.120 0.000 0.000 0.305 162 V C 0.168 176.038 176.094 -0.375 0.000 1.065 162 V CA -0.626 61.483 62.300 -0.319 0.000 1.116 162 V CB 0.276 31.804 31.823 -0.492 0.000 0.968 162 V HN 0.790 nan 8.190 nan 0.000 0.487 163 Q N 1.463 121.110 119.800 -0.256 0.000 2.332 163 Q HA 0.344 4.684 4.340 0.000 0.000 0.263 163 Q C -1.601 174.252 176.000 -0.246 0.000 0.979 163 Q CA -0.268 55.470 55.803 -0.108 0.000 0.885 163 Q CB 0.704 29.481 28.738 0.065 0.000 1.218 163 Q HN 0.731 nan 8.270 nan 0.000 0.405 164 F N 3.125 123.113 119.950 0.064 0.000 2.444 164 F HA 0.337 4.864 4.527 0.000 0.000 0.342 164 F C -0.452 175.509 175.800 0.269 0.000 1.121 164 F CA -0.576 57.451 58.000 0.045 0.000 0.997 164 F CB 0.781 39.819 39.000 0.063 0.000 1.130 164 F HN 0.477 nan 8.300 nan 0.000 0.454 175 W N 4.376 125.684 121.300 0.013 0.000 2.322 175 W HA 0.675 5.335 4.660 -0.000 0.000 0.307 175 W C -0.143 176.392 176.519 0.026 0.000 1.220 175 W CA -0.454 56.902 57.345 0.018 0.000 1.210 175 W CB 0.836 30.308 29.460 0.021 0.000 1.223 175 W HN 0.530 nan 8.180 nan 0.000 0.511 176 I N 3.634 124.322 120.570 0.196 0.000 2.436 176 I HA 0.282 4.452 4.170 0.000 0.000 0.289 176 I C -0.593 175.613 176.117 0.149 0.000 1.010 176 I CA -0.223 61.179 61.300 0.171 0.000 1.098 176 I CB 1.135 39.226 38.000 0.153 0.000 1.266 176 I HN 0.235 nan 8.210 nan 0.000 0.434 177 C N 7.782 127.190 119.300 0.181 0.000 2.341 177 C HA 0.852 5.312 4.460 0.000 0.000 0.338 177 C C 0.176 175.183 174.990 0.028 0.000 1.257 177 C CA -0.684 58.398 59.018 0.106 0.000 1.883 177 C CB -0.077 27.771 27.740 0.180 0.000 2.334 177 C HN 0.813 nan 8.230 nan 0.000 0.524 178 M N 1.179 120.598 119.600 -0.301 0.000 2.924 178 M HA 0.549 5.029 4.480 0.000 0.000 0.271 178 M C -0.738 174.960 176.300 -1.003 0.000 1.280 178 M CA -0.601 54.295 55.300 -0.673 0.000 0.813 178 M CB 1.357 33.651 32.600 -0.510 0.000 1.658 178 M HN 0.682 nan 8.290 nan 0.000 0.467 179 E N 1.847 121.487 120.200 -0.934 0.000 2.383 179 E HA 0.184 4.534 4.350 0.000 0.000 0.264 179 E C -1.283 175.166 176.600 -0.251 0.000 1.050 179 E CA -0.538 55.581 56.400 -0.468 0.000 0.896 179 E CB 1.288 30.902 29.700 -0.143 0.000 0.982 179 E HN 0.732 nan 8.360 nan 0.000 0.424 180 L N 5.042 126.190 121.223 -0.125 0.000 2.369 180 L HA 0.157 4.497 4.340 0.000 0.000 0.279 180 L C -0.413 176.397 176.870 -0.099 0.000 1.108 180 L CA 0.014 54.791 54.840 -0.105 0.000 0.852 180 L CB 0.705 42.726 42.059 -0.062 0.000 1.169 180 L HN 0.748 nan 8.230 nan 0.000 0.452 181 M N 2.986 122.513 119.600 -0.121 0.000 2.494 181 M HA 0.256 4.736 4.480 0.000 0.000 0.300 181 M C 1.399 177.626 176.300 -0.121 0.000 1.189 181 M CA -0.276 54.951 55.300 -0.121 0.000 0.982 181 M CB 1.530 34.047 32.600 -0.137 0.000 1.534 181 M HN 0.538 nan 8.290 nan 0.000 0.488 182 S N -0.218 115.400 115.700 -0.136 0.000 2.377 182 S HA 0.015 4.485 4.470 0.000 0.000 0.223 182 S C 0.852 175.364 174.600 -0.147 0.000 1.030 182 S CA 0.935 59.055 58.200 -0.133 0.000 0.970 182 S CB 0.217 63.333 63.200 -0.141 0.000 0.830 182 S HN 0.855 nan 8.310 nan 0.000 0.473 183 T N -0.102 114.340 114.554 -0.187 0.000 2.648 183 T HA 0.372 4.722 4.350 0.000 0.000 0.300 183 T C -1.827 172.734 174.700 -0.232 0.000 1.751 183 T CA -0.321 61.670 62.100 -0.182 0.000 0.959 183 T CB 0.657 69.430 68.868 -0.158 0.000 1.888 183 T HN 0.231 nan 8.240 nan 0.000 0.480 184 S N 0.301 115.895 115.700 -0.177 0.000 2.621 184 S HA 0.697 5.168 4.470 0.000 0.000 0.302 184 S C 0.284 174.811 174.600 -0.123 0.000 1.093 184 S CA -0.681 57.431 58.200 -0.147 0.000 1.017 184 S CB 1.162 64.339 63.200 -0.039 0.000 1.077 184 S HN 0.511 nan 8.310 nan 0.000 0.517 185 F N 1.789 121.773 119.950 0.056 0.000 2.661 185 F HA 0.028 4.555 4.527 0.000 0.000 0.298 185 F C 2.217 178.171 175.800 0.256 0.000 1.137 185 F CA 0.529 58.620 58.000 0.151 0.000 1.454 185 F CB -0.274 38.782 39.000 0.094 0.000 1.103 185 F HN 0.755 nan 8.300 nan 0.000 0.577 186 D N 0.551 121.148 120.400 0.328 0.000 2.078 186 D HA -0.222 4.418 4.640 0.000 0.000 0.193 186 D C 1.753 178.046 176.300 -0.013 0.000 0.990 186 D CA 1.326 55.475 54.000 0.247 0.000 0.827 186 D CB -0.673 40.221 40.800 0.156 0.000 0.975 186 D HN 0.251 nan 8.370 nan 0.000 0.451 187 K N -0.104 120.295 120.400 -0.001 0.000 2.020 187 K HA -0.156 4.164 4.320 0.000 0.000 0.212 187 K C 2.245 178.817 176.600 -0.047 0.000 1.050 187 K CA 1.277 57.524 56.287 -0.067 0.000 0.929 187 K CB -0.481 31.981 32.500 -0.063 0.000 0.714 187 K HN 0.080 nan 8.250 nan 0.000 0.443 188 F N 1.497 121.396 119.950 -0.084 0.000 2.010 188 F HA -0.319 4.208 4.527 0.000 0.000 0.296 188 F C 2.492 178.359 175.800 0.112 0.000 1.146 188 F CA 1.866 59.857 58.000 -0.015 0.000 1.181 188 F CB -0.809 38.151 39.000 -0.067 0.000 0.965 188 F HN 0.167 nan 8.300 nan 0.000 0.480 189 Y N 0.687 121.197 120.300 0.349 0.000 2.283 189 Y HA -0.241 4.310 4.550 0.000 0.000 0.285 189 Y C 1.943 177.881 175.900 0.063 0.000 1.176 189 Y CA 1.835 60.045 58.100 0.183 0.000 1.229 189 Y CB -1.270 37.292 38.460 0.170 0.000 0.975 189 Y HN 0.114 nan 8.280 nan 0.000 0.537 190 K N -0.967 119.088 120.400 -0.574 0.000 2.155 190 K HA -0.134 4.186 4.320 0.000 0.000 0.203 190 K C 1.868 178.390 176.600 -0.129 0.000 1.052 190 K CA 1.162 57.168 56.287 -0.469 0.000 0.948 190 K CB -0.473 31.719 32.500 -0.513 0.000 0.728 190 K HN 0.347 nan 8.250 nan 0.000 0.448 191 Y N 1.440 121.583 120.300 -0.261 0.000 2.145 191 Y HA -0.246 4.304 4.550 -0.000 0.000 0.286 191 Y C 1.905 177.692 175.900 -0.188 0.000 1.145 191 Y CA 1.048 59.010 58.100 -0.230 0.000 1.148 191 Y CB -0.340 37.933 38.460 -0.312 0.000 0.981 191 Y HN -0.242 nan 8.280 nan 0.000 0.507 192 V N -0.923 118.894 119.914 -0.161 0.000 2.287 192 V HA -0.300 3.820 4.120 0.000 0.000 0.248 192 V C 2.634 178.679 176.094 -0.082 0.000 1.053 192 V CA 2.418 64.635 62.300 -0.139 0.000 1.027 192 V CB -2.292 29.517 31.823 -0.024 0.000 0.646 192 V HN 0.514 nan 8.190 nan 0.000 0.447 193 Y N -0.013 120.277 120.300 -0.018 0.000 2.277 193 Y HA -0.154 4.396 4.550 0.000 0.000 0.258 193 Y C 2.963 178.830 175.900 -0.054 0.000 1.056 193 Y CA 1.812 59.914 58.100 0.002 0.000 1.057 193 Y CB -1.509 37.000 38.460 0.083 0.000 1.018 193 Y HN 0.239 nan 8.280 nan 0.000 0.471 194 S N -0.986 114.688 115.700 -0.043 0.000 2.409 194 S HA -0.209 4.261 4.470 0.000 0.000 0.237 194 S C 1.817 176.363 174.600 -0.089 0.000 1.060 194 S CA 2.323 60.495 58.200 -0.047 0.000 1.052 194 S CB -0.757 62.425 63.200 -0.029 0.000 0.871 194 S HN 0.506 nan 8.310 nan 0.000 0.465 195 V N -0.197 119.607 119.914 -0.183 0.000 2.840 195 V HA 0.213 4.333 4.120 0.000 0.000 0.234 195 V C 2.033 177.933 176.094 -0.323 0.000 1.159 195 V CA 0.564 62.707 62.300 -0.263 0.000 1.194 195 V CB -0.371 31.257 31.823 -0.325 0.000 0.971 195 V HN 0.315 nan 8.190 nan 0.000 0.494 196 L N 0.089 121.030 121.223 -0.470 0.000 2.131 196 L HA -0.036 4.304 4.340 0.000 0.000 0.210 196 L C 1.262 178.033 176.870 -0.165 0.000 1.092 196 L CA 1.888 56.529 54.840 -0.332 0.000 0.759 196 L CB -0.584 41.267 42.059 -0.347 0.000 0.903 196 L HN 0.491 nan 8.230 nan 0.000 0.435 197 D N -0.853 119.470 120.400 -0.128 0.000 3.051 197 D HA -0.148 4.492 4.640 0.000 0.000 0.218 197 D C -0.478 175.802 176.300 -0.034 0.000 1.129 197 D CA 0.735 54.697 54.000 -0.064 0.000 0.868 197 D CB -0.620 40.146 40.800 -0.057 0.000 1.100 197 D HN 0.379 nan 8.370 nan 0.000 0.429 198 D N -1.185 119.199 120.400 -0.027 0.000 2.467 198 D HA 0.630 5.270 4.640 0.000 0.000 0.245 198 D C 0.855 177.186 176.300 0.051 0.000 1.038 198 D CA -0.566 53.443 54.000 0.016 0.000 1.038 198 D CB 1.476 42.298 40.800 0.036 0.000 1.278 198 D HN -0.010 nan 8.370 nan 0.000 0.564 199 V N -2.305 117.653 119.914 0.073 0.000 3.345 199 V HA 0.590 4.710 4.120 0.000 0.000 0.308 199 V C 0.138 176.327 176.094 0.158 0.000 1.168 199 V CA -1.014 61.349 62.300 0.106 0.000 1.024 199 V CB 0.700 32.580 31.823 0.094 0.000 1.211 199 V HN 0.422 nan 8.190 nan 0.000 0.461 200 I N 1.873 122.549 120.570 0.177 0.000 2.342 200 I HA 0.393 4.563 4.170 0.000 0.000 0.291 200 I C -2.221 173.919 176.117 0.039 0.000 1.010 200 I CA -1.736 59.708 61.300 0.241 0.000 1.308 200 I CB 1.480 39.669 38.000 0.314 0.000 1.400 200 I HN 0.519 nan 8.210 nan 0.000 0.488 201 P HA -0.065 nan 4.420 nan 0.000 0.260 201 P C 0.596 177.840 177.300 -0.094 0.000 1.185 201 P CA 0.174 63.180 63.100 -0.155 0.000 0.763 201 P CB 0.460 31.969 31.700 -0.318 0.000 0.776 202 E N 3.384 123.539 120.200 -0.074 0.000 2.267 202 E HA -0.245 4.105 4.350 0.000 0.000 0.197 202 E C 0.839 177.385 176.600 -0.089 0.000 0.998 202 E CA 1.060 57.380 56.400 -0.134 0.000 0.830 202 E CB 0.097 29.707 29.700 -0.150 0.000 0.751 202 E HN 0.478 nan 8.360 nan 0.000 0.491 203 E N 0.534 120.750 120.200 0.026 0.000 2.065 203 E HA -0.240 4.110 4.350 0.000 0.000 0.201 203 E C 2.159 178.738 176.600 -0.034 0.000 1.016 203 E CA 1.651 58.144 56.400 0.156 0.000 0.818 203 E CB -0.141 29.621 29.700 0.103 0.000 0.749 203 E HN 0.388 nan 8.360 nan 0.000 0.453 204 I N 0.752 121.296 120.570 -0.044 0.000 2.058 204 I HA -0.257 3.913 4.170 0.000 0.000 0.235 204 I C 2.623 178.633 176.117 -0.178 0.000 1.053 204 I CA 0.981 62.268 61.300 -0.022 0.000 1.313 204 I CB -1.227 36.888 38.000 0.191 0.000 1.039 204 I HN 0.155 nan 8.210 nan 0.000 0.396 205 L N 1.413 122.532 121.223 -0.173 0.000 2.123 205 L HA -0.219 4.121 4.340 0.000 0.000 0.217 205 L C 2.441 179.139 176.870 -0.287 0.000 1.081 205 L CA 2.334 57.041 54.840 -0.223 0.000 0.772 205 L CB -1.161 40.752 42.059 -0.243 0.000 0.890 205 L HN 0.352 nan 8.230 nan 0.000 0.437 206 G N -2.009 106.457 108.800 -0.556 0.000 2.448 206 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 206 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 206 G C 1.707 176.014 174.900 -0.988 0.000 1.135 206 G CA 0.306 44.736 45.100 -1.117 0.000 0.784 206 G HN 0.245 nan 8.290 nan 0.000 0.543 207 K N -0.062 119.948 120.400 -0.649 0.000 2.044 207 K HA 0.068 4.388 4.320 0.000 0.000 0.204 207 K C 2.407 178.852 176.600 -0.260 0.000 1.049 207 K CA 0.398 56.483 56.287 -0.337 0.000 0.945 207 K CB -0.323 32.095 32.500 -0.137 0.000 0.724 207 K HN 0.242 nan 8.250 nan 0.000 0.440 208 I N 1.527 121.941 120.570 -0.260 0.000 2.185 208 I HA -0.317 3.853 4.170 0.000 0.000 0.246 208 I C 2.226 178.224 176.117 -0.198 0.000 1.088 208 I CA 1.586 62.729 61.300 -0.261 0.000 1.347 208 I CB -0.529 37.208 38.000 -0.438 0.000 1.041 208 I HN 0.199 nan 8.210 nan 0.000 0.415 209 T N 0.398 114.838 114.554 -0.190 0.000 2.588 209 T HA -0.204 4.146 4.350 0.000 0.000 0.261 209 T C 1.844 176.461 174.700 -0.139 0.000 1.069 209 T CA 1.454 63.512 62.100 -0.070 0.000 1.172 209 T CB -0.672 68.229 68.868 0.055 0.000 0.863 209 T HN 0.177 nan 8.240 nan 0.000 0.408 210 L N 1.290 122.359 121.223 -0.257 0.000 2.059 210 L HA -0.344 3.997 4.340 0.000 0.000 0.242 210 L C 2.673 179.318 176.870 -0.376 0.000 1.107 210 L CA 2.680 57.351 54.840 -0.281 0.000 0.836 210 L CB -1.125 40.766 42.059 -0.279 0.000 0.933 210 L HN 0.341 nan 8.230 nan 0.000 0.446 211 A N -2.207 120.331 122.820 -0.470 0.000 1.869 211 A HA -0.331 3.989 4.320 0.000 0.000 0.218 211 A C 2.252 179.629 177.584 -0.345 0.000 1.203 211 A CA 3.173 54.805 52.037 -0.675 0.000 0.638 211 A CB -1.502 17.349 19.000 -0.247 0.000 0.831 211 A HN 0.646 nan 8.150 nan 0.000 0.450 212 T N -0.100 114.364 114.554 -0.150 0.000 2.720 212 T HA -0.127 4.223 4.350 0.000 0.000 0.268 212 T C 1.871 176.576 174.700 0.009 0.000 1.037 212 T CA 2.035 64.114 62.100 -0.034 0.000 1.144 212 T CB -0.654 68.211 68.868 -0.006 0.000 0.864 212 T HN 0.427 nan 8.240 nan 0.000 0.444 213 V N 0.141 120.068 119.914 0.021 0.000 2.809 213 V HA 0.023 4.143 4.120 0.000 0.000 0.256 213 V C 2.160 178.290 176.094 0.060 0.000 1.080 213 V CA 1.107 63.478 62.300 0.118 0.000 1.102 213 V CB -0.651 31.274 31.823 0.170 0.000 0.705 213 V HN 0.341 nan 8.190 nan 0.000 0.475 214 K N 0.785 121.149 120.400 -0.060 0.000 2.044 214 K HA 0.171 4.491 4.320 0.000 0.000 0.204 214 K C 2.481 179.119 176.600 0.064 0.000 1.045 214 K CA 1.199 57.462 56.287 -0.040 0.000 0.951 214 K CB -0.515 31.841 32.500 -0.240 0.000 0.738 214 K HN 0.412 nan 8.250 nan 0.000 0.443 215 A N 2.028 124.882 122.820 0.056 0.000 1.870 215 A HA -0.249 4.071 4.320 0.000 0.000 0.219 215 A C 2.015 179.657 177.584 0.097 0.000 1.224 215 A CA 1.646 53.764 52.037 0.135 0.000 0.650 215 A CB -1.052 18.024 19.000 0.126 0.000 0.836 215 A HN 0.282 nan 8.150 nan 0.000 0.454 216 L N 1.006 122.244 121.223 0.024 0.000 2.127 216 L HA -0.217 4.123 4.340 0.000 0.000 0.211 216 L C 2.107 178.812 176.870 -0.275 0.000 1.089 216 L CA 2.791 57.581 54.840 -0.084 0.000 0.757 216 L CB -1.627 40.400 42.059 -0.053 0.000 0.899 216 L HN 0.847 nan 8.230 nan 0.000 0.434 217 N N -1.984 116.607 118.700 -0.181 0.000 2.250 217 N HA -0.247 4.493 4.740 0.000 0.000 0.181 217 N C 2.170 177.639 175.510 -0.068 0.000 1.017 217 N CA 0.806 53.734 53.050 -0.204 0.000 0.866 217 N CB -0.545 37.963 38.487 0.034 0.000 0.985 217 N HN 0.414 nan 8.380 nan 0.000 0.429 218 H N 0.379 119.427 119.070 -0.037 0.000 2.422 218 H HA -0.105 4.451 4.556 0.000 0.000 0.298 218 H C 1.686 177.004 175.328 -0.017 0.000 1.098 218 H CA 1.271 57.321 56.048 0.004 0.000 1.315 218 H CB -0.044 29.748 29.762 0.050 0.000 1.382 218 H HN 0.272 nan 8.280 nan 0.000 0.523 219 L N 1.449 122.618 121.223 -0.090 0.000 1.932 219 L HA -0.248 4.092 4.340 0.000 0.000 0.217 219 L C 1.944 178.703 176.870 -0.185 0.000 1.077 219 L CA 2.894 57.657 54.840 -0.127 0.000 0.765 219 L CB -0.599 41.431 42.059 -0.048 0.000 0.888 219 L HN 0.518 nan 8.230 nan 0.000 0.433 220 K N -1.084 119.201 120.400 -0.191 0.000 3.086 220 K HA -0.345 3.976 4.320 0.000 0.000 0.288 220 K C 0.346 176.891 176.600 -0.092 0.000 1.127 220 K CA 1.449 57.649 56.287 -0.145 0.000 0.854 220 K CB -2.021 30.416 32.500 -0.104 0.000 1.213 220 K HN 0.548 nan 8.250 nan 0.000 0.456 221 E N -4.859 115.284 120.200 -0.094 0.000 4.047 221 E HA -0.290 4.060 4.350 0.000 0.000 0.340 221 E C 0.625 177.167 176.600 -0.097 0.000 0.720 221 E CA 1.534 57.887 56.400 -0.078 0.000 1.320 221 E CB -2.317 27.354 29.700 -0.047 0.000 1.685 221 E HN 0.876 nan 8.360 nan 0.000 0.416 222 N N -0.304 118.330 118.700 -0.110 0.000 2.374 222 N HA 0.851 5.591 4.740 0.000 0.000 0.127 222 N C 1.311 176.736 175.510 -0.142 0.000 1.501 222 N CA 1.641 54.624 53.050 -0.111 0.000 1.119 222 N CB 0.060 38.493 38.487 -0.090 0.000 1.122 222 N HN 0.534 nan 8.380 nan 0.000 0.346 223 L N -3.470 117.645 121.223 -0.181 0.000 3.383 223 L HA 0.912 5.252 4.340 0.000 0.000 0.223 223 L C 1.465 178.144 176.870 -0.319 0.000 1.403 223 L CA 1.329 55.984 54.840 -0.308 0.000 1.603 223 L CB -1.011 40.980 42.059 -0.113 0.000 1.637 223 L HN 2.140 nan 8.230 nan 0.000 0.525 232 P HA -0.035 nan 4.420 nan 0.000 0.233 232 P C 0.905 178.293 177.300 0.147 0.000 1.167 232 P CA 1.018 64.180 63.100 0.104 0.000 0.770 232 P CB 0.265 32.027 31.700 0.104 0.000 0.837 233 S N -1.015 114.748 115.700 0.106 0.000 2.447 233 S HA -0.067 4.403 4.470 0.000 0.000 0.233 233 S C 1.476 176.114 174.600 0.063 0.000 1.006 233 S CA 0.810 59.061 58.200 0.086 0.000 0.957 233 S CB -1.015 62.229 63.200 0.074 0.000 0.773 233 S HN 0.207 nan 8.310 nan 0.000 0.507 234 N N 0.897 119.639 118.700 0.070 0.000 2.270 234 N HA 0.280 5.020 4.740 0.000 0.000 0.198 234 N C -0.557 174.998 175.510 0.076 0.000 1.117 234 N CA 0.179 53.263 53.050 0.056 0.000 0.845 234 N CB 0.461 38.982 38.487 0.056 0.000 0.980 234 N HN 0.465 nan 8.380 nan 0.000 0.486 235 I N 2.059 122.705 120.570 0.127 0.000 2.371 235 I HA 0.267 4.437 4.170 0.000 0.000 0.282 235 I C -0.147 176.104 176.117 0.223 0.000 1.031 235 I CA -0.312 61.102 61.300 0.191 0.000 1.180 235 I CB 0.998 39.128 38.000 0.217 0.000 1.336 235 I HN -0.226 nan 8.210 nan 0.000 0.467 236 L N 6.741 128.011 121.223 0.079 0.000 2.387 236 L HA 0.690 5.030 4.340 0.000 0.000 0.266 236 L C -0.597 176.208 176.870 -0.107 0.000 1.059 236 L CA -1.060 53.736 54.840 -0.073 0.000 0.801 236 L CB 1.666 43.671 42.059 -0.090 0.000 1.223 236 L HN 0.442 nan 8.230 nan 0.000 0.456 237 L N -1.085 119.981 121.223 -0.262 0.000 2.466 237 L HA 0.756 5.096 4.340 0.000 0.000 0.258 237 L C -1.397 175.339 176.870 -0.223 0.000 0.973 237 L CA -0.651 54.024 54.840 -0.275 0.000 0.826 237 L CB 1.919 43.611 42.059 -0.612 0.000 1.372 237 L HN 0.555 nan 8.230 nan 0.000 0.409 238 D N -0.099 120.210 120.400 -0.151 0.000 2.687 238 D HA 0.508 5.148 4.640 0.000 0.000 0.264 238 D C 0.458 176.701 176.300 -0.095 0.000 1.091 238 D CA -0.748 53.182 54.000 -0.117 0.000 1.123 238 D CB 1.073 41.824 40.800 -0.082 0.000 1.407 238 D HN 0.557 nan 8.370 nan 0.000 0.591 239 R N -0.419 120.041 120.500 -0.066 0.000 2.092 239 R HA -0.000 4.340 4.340 0.000 0.000 0.231 239 R C 1.871 178.158 176.300 -0.023 0.000 1.119 239 R CA 1.082 57.157 56.100 -0.040 0.000 0.970 239 R CB -0.497 29.785 30.300 -0.030 0.000 0.864 239 R HN 0.392 nan 8.270 nan 0.000 0.440 240 S N 0.172 115.857 115.700 -0.024 0.000 2.520 240 S HA -0.082 4.388 4.470 0.000 0.000 0.249 240 S C 1.199 175.798 174.600 -0.002 0.000 0.983 240 S CA 1.014 59.206 58.200 -0.013 0.000 0.958 240 S CB -0.286 62.903 63.200 -0.019 0.000 0.750 240 S HN 0.709 nan 8.310 nan 0.000 0.527 241 G N 1.998 110.794 108.800 -0.007 0.000 2.289 241 G HA2 -0.223 3.737 3.960 0.000 0.000 0.280 241 G HA3 -0.223 3.737 3.960 0.000 0.000 0.280 241 G C -0.411 174.503 174.900 0.024 0.000 1.089 241 G CA -0.368 44.739 45.100 0.013 0.000 0.939 241 G HN 0.435 nan 8.290 nan 0.000 0.499 242 N N -0.372 118.330 118.700 0.004 0.000 2.400 242 N HA 0.614 5.354 4.740 0.000 0.000 0.288 242 N C -0.081 175.454 175.510 0.042 0.000 1.024 242 N CA -0.313 52.751 53.050 0.022 0.000 0.894 242 N CB 1.373 39.850 38.487 -0.017 0.000 1.173 242 N HN 0.248 nan 8.380 nan 0.000 0.487 243 I N 2.472 123.115 120.570 0.121 0.000 2.437 243 I HA 0.309 4.479 4.170 0.000 0.000 0.279 243 I C -0.350 175.886 176.117 0.199 0.000 1.028 243 I CA -0.393 61.006 61.300 0.166 0.000 1.142 243 I CB 0.948 39.056 38.000 0.180 0.000 1.266 243 I HN 0.123 nan 8.210 nan 0.000 0.461 244 K N 5.754 126.230 120.400 0.127 0.000 2.422 244 K HA 0.599 4.919 4.320 0.000 0.000 0.251 244 K C -0.744 175.899 176.600 0.071 0.000 0.933 244 K CA -0.902 55.452 56.287 0.112 0.000 0.798 244 K CB 2.752 35.268 32.500 0.028 0.000 1.238 244 K HN 0.346 nan 8.250 nan 0.000 0.428 245 L N -0.736 120.534 121.223 0.079 0.000 2.543 245 L HA 0.572 4.912 4.340 0.000 0.000 0.231 245 L C -0.471 176.409 176.870 0.016 0.000 1.194 245 L CA -0.265 54.612 54.840 0.061 0.000 0.823 245 L CB 0.443 42.548 42.059 0.078 0.000 1.374 245 L HN 0.678 nan 8.230 nan 0.000 0.507 246 C N 1.388 120.699 119.300 0.019 0.000 2.978 246 C HA 0.609 5.069 4.460 0.000 0.000 0.274 246 C C -0.966 174.052 174.990 0.046 0.000 1.087 246 C CA -0.323 58.684 59.018 -0.018 0.000 1.453 246 C CB -1.529 26.179 27.740 -0.054 0.000 1.838 246 C HN 1.157 nan 8.230 nan 0.000 0.470 247 D N 0.662 121.140 120.400 0.130 0.000 10.804 247 D HA -0.222 4.418 4.640 0.000 0.000 0.364 247 D C -0.101 176.318 176.300 0.199 0.000 3.053 247 D CA 0.613 54.767 54.000 0.258 0.000 2.493 247 D CB -0.510 40.505 40.800 0.358 0.000 1.114 247 D HN 0.718 nan 8.370 nan 0.000 0.990 289 D N 1.156 121.669 120.400 0.187 0.000 2.354 289 D HA 0.137 4.777 4.640 0.000 0.000 0.209 289 D C 1.717 178.141 176.300 0.207 0.000 1.015 289 D CA 0.322 54.453 54.000 0.218 0.000 0.867 289 D CB 0.082 41.036 40.800 0.257 0.000 0.933 289 D HN 0.307 nan 8.370 nan 0.000 0.520 290 V N 1.222 121.213 119.914 0.128 0.000 2.407 290 V HA -0.187 3.933 4.120 0.000 0.000 0.248 290 V C 2.150 178.248 176.094 0.006 0.000 1.055 290 V CA 1.259 63.545 62.300 -0.023 0.000 1.049 290 V CB -0.517 31.185 31.823 -0.201 0.000 0.662 290 V HN 0.414 nan 8.190 nan 0.000 0.455 291 W N 1.555 122.807 121.300 -0.079 0.000 2.332 291 W HA -0.270 4.390 4.660 0.000 0.000 0.321 291 W C 2.633 179.118 176.519 -0.057 0.000 1.219 291 W CA 2.500 59.797 57.345 -0.080 0.000 1.277 291 W CB -0.572 28.856 29.460 -0.054 0.000 1.161 291 W HN 0.490 nan 8.180 nan 0.000 0.476 292 S N 0.710 116.478 115.700 0.114 0.000 2.474 292 S HA -0.203 4.267 4.470 0.000 0.000 0.235 292 S C 1.685 176.244 174.600 -0.068 0.000 0.997 292 S CA 1.167 59.378 58.200 0.019 0.000 0.949 292 S CB -0.787 62.498 63.200 0.143 0.000 0.766 292 S HN 0.247 nan 8.310 nan 0.000 0.517 293 L N 2.770 123.955 121.223 -0.063 0.000 2.007 293 L HA 0.275 4.615 4.340 0.000 0.000 0.205 293 L C 2.500 179.253 176.870 -0.195 0.000 1.073 293 L CA 1.975 56.770 54.840 -0.076 0.000 0.744 293 L CB -1.681 40.368 42.059 -0.016 0.000 0.898 293 L HN 0.307 nan 8.230 nan 0.000 0.435 294 G N 0.453 109.061 108.800 -0.320 0.000 2.681 294 G HA2 -0.365 3.595 3.960 0.000 0.000 0.220 294 G HA3 -0.365 3.595 3.960 0.000 0.000 0.220 294 G C 1.685 176.343 174.900 -0.404 0.000 1.210 294 G CA 1.688 46.518 45.100 -0.450 0.000 0.783 294 G HN 0.489 nan 8.290 nan 0.000 0.609 295 I N 1.397 121.670 120.570 -0.494 0.000 2.113 295 I HA -0.277 3.893 4.170 0.000 0.000 0.242 295 I C 3.274 179.294 176.117 -0.162 0.000 1.064 295 I CA 2.211 63.319 61.300 -0.320 0.000 1.320 295 I CB -0.862 36.947 38.000 -0.319 0.000 1.028 295 I HN 0.447 nan 8.210 nan 0.000 0.406 296 T N -0.206 114.246 114.554 -0.171 0.000 2.746 296 T HA -0.131 4.219 4.350 0.000 0.000 0.267 296 T C 1.900 176.503 174.700 -0.161 0.000 1.039 296 T CA 0.999 63.005 62.100 -0.157 0.000 1.142 296 T CB -0.783 68.027 68.868 -0.096 0.000 0.866 296 T HN 0.262 nan 8.240 nan 0.000 0.444 297 L N -0.471 120.680 121.223 -0.121 0.000 2.046 297 L HA -0.011 4.329 4.340 0.000 0.000 0.208 297 L C 2.629 179.453 176.870 -0.077 0.000 1.077 297 L CA 1.870 56.670 54.840 -0.067 0.000 0.747 297 L CB -0.747 41.303 42.059 -0.015 0.000 0.896 297 L HN 0.262 nan 8.230 nan 0.000 0.432 298 Y N 1.340 121.483 120.300 -0.262 0.000 2.049 298 Y HA -0.361 4.189 4.550 0.000 0.000 0.277 298 Y C 2.682 178.428 175.900 -0.257 0.000 1.143 298 Y CA 2.178 60.111 58.100 -0.279 0.000 1.115 298 Y CB -0.534 37.735 38.460 -0.319 0.000 0.975 298 Y HN 0.218 nan 8.280 nan 0.000 0.487 299 E N 0.236 120.137 120.200 -0.499 0.000 2.147 299 E HA -0.263 4.088 4.350 0.000 0.000 0.199 299 E C 2.065 178.210 176.600 -0.758 0.000 1.005 299 E CA 1.854 57.833 56.400 -0.703 0.000 0.810 299 E CB -0.495 28.877 29.700 -0.546 0.000 0.736 299 E HN 0.668 nan 8.360 nan 0.000 0.460 300 L N 0.063 120.953 121.223 -0.554 0.000 2.549 300 L HA -0.102 4.238 4.340 0.000 0.000 0.229 300 L C 2.210 178.915 176.870 -0.275 0.000 1.158 300 L CA 0.482 55.052 54.840 -0.451 0.000 0.842 300 L CB -0.252 41.644 42.059 -0.271 0.000 0.952 300 L HN 0.269 nan 8.230 nan 0.000 0.452 301 A N 0.040 122.684 122.820 -0.293 0.000 1.849 301 A HA -0.128 4.192 4.320 0.000 0.000 0.214 301 A C 2.317 179.824 177.584 -0.129 0.000 1.269 301 A CA 1.456 53.391 52.037 -0.169 0.000 0.605 301 A CB -0.955 17.924 19.000 -0.202 0.000 0.937 301 A HN 0.376 nan 8.150 nan 0.000 0.461 302 T N -3.069 111.344 114.554 -0.234 0.000 3.085 302 T HA 0.333 4.683 4.350 0.000 0.000 0.263 302 T C 1.283 175.941 174.700 -0.071 0.000 1.127 302 T CA 1.160 63.187 62.100 -0.122 0.000 1.103 302 T CB -0.517 68.227 68.868 -0.208 0.000 0.921 302 T HN 1.918 nan 8.240 nan 0.000 0.510 303 G N 1.295 110.013 108.800 -0.136 0.000 2.295 303 G HA2 -0.280 3.680 3.960 0.000 0.000 0.287 303 G HA3 -0.280 3.680 3.960 0.000 0.000 0.287 303 G C -0.072 174.869 174.900 0.067 0.000 1.055 303 G CA 0.111 45.270 45.100 0.099 0.000 0.922 303 G HN 0.819 nan 8.290 nan 0.000 0.503 304 R N -0.674 119.734 120.500 -0.152 0.000 2.467 304 R HA 0.627 4.967 4.340 0.000 0.000 0.299 304 R C 0.367 176.691 176.300 0.040 0.000 1.120 304 R CA -0.875 55.214 56.100 -0.019 0.000 0.940 304 R CB 0.243 30.519 30.300 -0.040 0.000 1.161 304 R HN 0.149 nan 8.270 nan 0.000 0.506 326 P HA 0.083 nan 4.420 nan 0.000 0.259 326 P C -0.347 176.724 177.300 -0.381 0.000 1.211 326 P CA 0.220 63.113 63.100 -0.344 0.000 0.810 326 P CB 0.397 31.733 31.700 -0.607 0.000 0.815 327 Q N 2.499 122.154 119.800 -0.241 0.000 2.267 327 Q HA 0.271 4.611 4.340 0.000 0.000 0.255 327 Q C -0.085 175.820 176.000 -0.158 0.000 0.923 327 Q CA -0.755 54.937 55.803 -0.185 0.000 0.925 327 Q CB 1.344 30.030 28.738 -0.087 0.000 1.195 327 Q HN 0.403 nan 8.270 nan 0.000 0.417 328 L N 1.461 122.602 121.223 -0.137 0.000 2.305 328 L HA 0.416 4.756 4.340 0.000 0.000 0.281 328 L C -0.747 176.249 176.870 0.211 0.000 1.085 328 L CA 0.559 55.417 54.840 0.028 0.000 0.813 328 L CB 0.981 42.975 42.059 -0.109 0.000 1.157 328 L HN 0.497 nan 8.230 nan 0.000 0.436 329 S N 2.910 118.862 115.700 0.419 0.000 2.537 329 S HA 0.314 4.784 4.470 0.000 0.000 0.270 329 S C 0.386 175.188 174.600 0.338 0.000 1.142 329 S CA -0.720 57.707 58.200 0.378 0.000 0.870 329 S CB 1.720 65.023 63.200 0.171 0.000 1.112 329 S HN 0.822 nan 8.310 nan 0.000 0.466 330 N N 1.672 120.362 118.700 -0.016 0.000 2.149 330 N HA -0.114 4.626 4.740 0.000 0.000 0.188 330 N C 0.427 175.893 175.510 -0.073 0.000 1.019 330 N CA 0.854 53.737 53.050 -0.279 0.000 0.857 330 N CB -0.114 38.183 38.487 -0.317 0.000 0.997 330 N HN 0.830 nan 8.380 nan 0.000 0.426 331 S N 1.845 117.546 115.700 0.002 0.000 4.268 331 S HA -0.250 4.220 4.470 0.000 0.000 0.291 331 S C 0.413 175.024 174.600 0.018 0.000 0.440 331 S CA 0.349 58.563 58.200 0.024 0.000 1.363 331 S CB -0.607 62.628 63.200 0.058 0.000 1.853 331 S HN 0.403 nan 8.310 nan 0.000 0.331 332 E N -0.104 120.093 120.200 -0.005 0.000 2.885 332 E HA -0.267 4.083 4.350 0.000 0.000 0.267 332 E C 0.758 177.359 176.600 0.000 0.000 1.100 332 E CA 1.664 58.063 56.400 -0.003 0.000 0.779 332 E CB -0.698 29.007 29.700 0.009 0.000 1.383 332 E HN 0.947 nan 8.360 nan 0.000 0.443 333 E N -0.573 119.624 120.200 -0.005 0.000 2.192 333 E HA 0.242 4.592 4.350 0.000 0.000 0.196 333 E C 1.223 177.806 176.600 -0.028 0.000 0.922 333 E CA 0.330 56.735 56.400 0.008 0.000 0.924 333 E CB 0.657 30.392 29.700 0.059 0.000 0.911 333 E HN 0.240 nan 8.360 nan 0.000 0.478 334 R N -0.406 120.034 120.500 -0.100 0.000 3.086 334 R HA 0.090 4.430 4.340 0.000 0.000 0.286 334 R C -1.669 174.406 176.300 -0.374 0.000 0.958 334 R CA -0.371 55.637 56.100 -0.153 0.000 0.822 334 R CB 0.636 30.891 30.300 -0.075 0.000 1.382 334 R HN 0.023 nan 8.270 nan 0.000 0.519 335 E N 0.996 120.988 120.200 -0.346 0.000 2.191 335 E HA 0.529 4.879 4.350 0.000 0.000 0.274 335 E C -1.303 175.039 176.600 -0.431 0.000 0.948 335 E CA -0.566 55.536 56.400 -0.496 0.000 0.802 335 E CB 0.850 30.409 29.700 -0.234 0.000 1.137 335 E HN 0.307 nan 8.360 nan 0.000 0.397 336 F N 0.516 120.502 119.950 0.060 0.000 2.654 336 F HA 0.522 5.049 4.527 0.000 0.000 0.334 336 F C 0.481 176.347 175.800 0.111 0.000 1.078 336 F CA -1.596 56.437 58.000 0.056 0.000 0.986 336 F CB 0.540 39.578 39.000 0.063 0.000 1.362 336 F HN 0.210 nan 8.300 nan 0.000 0.498 337 S N 2.609 118.532 115.700 0.371 0.000 2.571 337 S HA -0.003 4.467 4.470 0.000 0.000 0.298 337 S C -1.288 173.502 174.600 0.318 0.000 1.280 337 S CA -0.712 57.684 58.200 0.327 0.000 1.052 337 S CB 0.529 63.982 63.200 0.423 0.000 0.799 337 S HN 0.501 nan 8.310 nan 0.000 0.501 338 P HA -0.117 nan 4.420 nan 0.000 0.215 338 P C 1.627 179.045 177.300 0.196 0.000 1.157 338 P CA 1.093 64.298 63.100 0.175 0.000 0.868 338 P CB -0.118 31.658 31.700 0.126 0.000 0.788 339 S N -1.424 114.421 115.700 0.242 0.000 2.348 339 S HA -0.162 4.308 4.470 0.000 0.000 0.221 339 S C 1.816 176.557 174.600 0.235 0.000 1.033 339 S CA 0.742 59.109 58.200 0.279 0.000 1.010 339 S CB -1.187 62.236 63.200 0.372 0.000 0.891 339 S HN -0.062 nan 8.310 nan 0.000 0.442 340 F N 2.430 122.357 119.950 -0.039 0.000 2.063 340 F HA -0.238 4.289 4.527 0.000 0.000 0.297 340 F C 1.789 177.428 175.800 -0.268 0.000 1.099 340 F CA 1.882 59.591 58.000 -0.485 0.000 1.220 340 F CB -0.833 38.015 39.000 -0.253 0.000 0.972 340 F HN 0.269 nan 8.300 nan 0.000 0.487 341 I N 0.258 120.799 120.570 -0.048 0.000 2.087 341 I HA -0.453 3.717 4.170 0.000 0.000 0.240 341 I C 2.553 178.542 176.117 -0.213 0.000 1.054 341 I CA 2.210 63.431 61.300 -0.132 0.000 1.311 341 I CB -1.022 37.015 38.000 0.061 0.000 1.024 341 I HN 0.352 nan 8.210 nan 0.000 0.402 342 N N 0.621 119.281 118.700 -0.066 0.000 2.137 342 N HA -0.268 4.472 4.740 0.000 0.000 0.190 342 N C 2.106 177.531 175.510 -0.141 0.000 1.017 342 N CA 1.455 54.493 53.050 -0.020 0.000 0.859 342 N CB -0.102 38.476 38.487 0.153 0.000 1.002 342 N HN 0.279 nan 8.380 nan 0.000 0.428 343 F N 1.265 120.964 119.950 -0.418 0.000 2.259 343 F HA -0.037 4.490 4.527 0.000 0.000 0.298 343 F C 2.028 177.411 175.800 -0.695 0.000 1.088 343 F CA 0.736 58.268 58.000 -0.780 0.000 1.358 343 F CB -0.135 38.262 39.000 -1.004 0.000 1.040 343 F HN -0.141 nan 8.300 nan 0.000 0.505 344 V N 0.096 119.492 119.914 -0.862 0.000 2.273 344 V HA -0.226 3.894 4.120 0.000 0.000 0.242 344 V C 1.741 177.463 176.094 -0.619 0.000 1.035 344 V CA 1.927 63.730 62.300 -0.829 0.000 1.013 344 V CB -0.939 30.338 31.823 -0.911 0.000 0.652 344 V HN 0.182 nan 8.190 nan 0.000 0.452 345 N N 0.229 118.643 118.700 -0.477 0.000 2.651 345 N HA -0.117 4.623 4.740 0.000 0.000 0.193 345 N C 1.207 176.540 175.510 -0.295 0.000 1.149 345 N CA 0.536 53.382 53.050 -0.340 0.000 0.933 345 N CB -0.104 38.244 38.487 -0.231 0.000 0.974 345 N HN 0.254 nan 8.380 nan 0.000 0.448 346 L N -0.561 120.437 121.223 -0.375 0.000 2.286 346 L HA 0.116 4.456 4.340 0.000 0.000 0.203 346 L C 1.256 177.923 176.870 -0.339 0.000 1.068 346 L CA 0.888 55.543 54.840 -0.308 0.000 0.811 346 L CB -0.867 41.019 42.059 -0.289 0.000 0.989 346 L HN 0.142 nan 8.230 nan 0.000 0.467 347 C N 0.416 119.413 119.300 -0.506 0.000 2.434 347 C HA -0.022 4.438 4.460 0.000 0.000 0.298 347 C C 1.434 176.232 174.990 -0.320 0.000 1.495 347 C CA 0.208 58.969 59.018 -0.428 0.000 1.756 347 C CB -1.782 25.634 27.740 -0.541 0.000 1.647 347 C HN 0.279 nan 8.230 nan 0.000 0.579 348 L N 0.138 121.185 121.223 -0.293 0.000 2.594 348 L HA 0.221 4.561 4.340 0.000 0.000 0.245 348 L C -0.227 176.614 176.870 -0.049 0.000 1.460 348 L CA 0.347 55.047 54.840 -0.233 0.000 0.865 348 L CB 0.332 42.137 42.059 -0.423 0.000 1.131 348 L HN -0.025 nan 8.230 nan 0.000 0.506 349 T N -0.182 114.399 114.554 0.045 0.000 2.912 349 T HA 0.127 4.477 4.350 0.000 0.000 0.326 349 T C 1.014 175.762 174.700 0.079 0.000 1.080 349 T CA -0.427 61.692 62.100 0.032 0.000 1.000 349 T CB 1.793 70.648 68.868 -0.023 0.000 1.008 349 T HN 0.315 nan 8.240 nan 0.000 0.473 350 K N 2.071 122.523 120.400 0.086 0.000 2.160 350 K HA -0.144 4.176 4.320 0.000 0.000 0.206 350 K C 0.987 177.569 176.600 -0.030 0.000 1.047 350 K CA 0.988 57.287 56.287 0.021 0.000 0.930 350 K CB 0.150 32.655 32.500 0.009 0.000 0.720 350 K HN 0.464 nan 8.250 nan 0.000 0.450 351 D N 1.635 122.025 120.400 -0.017 0.000 2.422 351 D HA -0.095 4.545 4.640 0.000 0.000 0.263 351 D C 0.686 176.970 176.300 -0.027 0.000 1.334 351 D CA 0.391 54.376 54.000 -0.025 0.000 1.105 351 D CB 0.360 41.148 40.800 -0.020 0.000 1.107 351 D HN 0.284 nan 8.370 nan 0.000 0.522 352 E N 1.840 122.015 120.200 -0.042 0.000 2.114 352 E HA -0.280 4.070 4.350 0.000 0.000 0.199 352 E C 1.565 178.147 176.600 -0.030 0.000 1.008 352 E CA 1.343 57.717 56.400 -0.043 0.000 0.810 352 E CB 0.081 29.741 29.700 -0.067 0.000 0.739 352 E HN 0.402 nan 8.360 nan 0.000 0.456 353 S N 0.047 115.730 115.700 -0.028 0.000 2.359 353 S HA -0.197 4.273 4.470 0.000 0.000 0.224 353 S C 1.747 176.333 174.600 -0.023 0.000 1.035 353 S CA 1.715 59.901 58.200 -0.023 0.000 1.018 353 S CB -0.150 63.038 63.200 -0.019 0.000 0.876 353 S HN 0.251 nan 8.310 nan 0.000 0.448 354 K N 0.482 120.868 120.400 -0.023 0.000 2.288 354 K HA 0.068 4.388 4.320 0.000 0.000 0.201 354 K C 0.728 177.305 176.600 -0.038 0.000 1.048 354 K CA 0.216 56.488 56.287 -0.025 0.000 0.956 354 K CB -0.073 32.414 32.500 -0.022 0.000 0.746 354 K HN 0.301 nan 8.250 nan 0.000 0.461 355 R N 2.739 123.214 120.500 -0.041 0.000 2.486 355 R HA -0.011 4.329 4.340 0.000 0.000 0.303 355 R C -2.255 173.994 176.300 -0.085 0.000 0.958 355 R CA -0.834 55.226 56.100 -0.067 0.000 1.077 355 R CB -0.072 30.203 30.300 -0.041 0.000 0.921 355 R HN 0.082 nan 8.270 nan 0.000 0.406 356 P HA 0.105 nan 4.420 nan 0.000 0.272 356 P C -0.750 176.446 177.300 -0.173 0.000 1.230 356 P CA -0.151 62.886 63.100 -0.106 0.000 0.788 356 P CB 0.878 32.523 31.700 -0.092 0.000 0.949 357 K N 0.435 120.754 120.400 -0.136 0.000 2.245 357 K HA 0.328 4.648 4.320 0.000 0.000 0.234 357 K C 0.599 177.089 176.600 -0.183 0.000 1.021 357 K CA -0.405 55.760 56.287 -0.203 0.000 0.898 357 K CB 0.058 32.536 32.500 -0.036 0.000 1.163 357 K HN 0.281 nan 8.250 nan 0.000 0.459 358 Y N 0.348 120.678 120.300 0.050 0.000 2.665 358 Y HA -0.069 4.481 4.550 0.000 0.000 0.320 358 Y C 1.698 177.636 175.900 0.062 0.000 1.204 358 Y CA 0.498 58.636 58.100 0.064 0.000 1.315 358 Y CB -0.117 38.378 38.460 0.059 0.000 1.033 358 Y HN 0.345 nan 8.280 nan 0.000 0.509 359 K N 0.739 121.231 120.400 0.153 0.000 2.168 359 K HA -0.043 4.277 4.320 0.000 0.000 0.201 359 K C 1.379 178.037 176.600 0.095 0.000 1.049 359 K CA 0.906 57.261 56.287 0.113 0.000 0.974 359 K CB 0.270 32.820 32.500 0.083 0.000 0.792 359 K HN 0.425 nan 8.250 nan 0.000 0.463 360 E N 0.712 120.954 120.200 0.070 0.000 2.033 360 E HA -0.125 4.225 4.350 0.000 0.000 0.189 360 E C 2.160 178.833 176.600 0.122 0.000 0.979 360 E CA 0.624 57.069 56.400 0.074 0.000 0.802 360 E CB -0.188 29.535 29.700 0.038 0.000 0.763 360 E HN 0.063 nan 8.360 nan 0.000 0.449 361 L N 1.616 122.906 121.223 0.113 0.000 2.261 361 L HA -0.145 4.196 4.340 0.000 0.000 0.216 361 L C 2.203 179.254 176.870 0.301 0.000 1.114 361 L CA 1.044 56.017 54.840 0.222 0.000 0.777 361 L CB -0.235 41.913 42.059 0.148 0.000 0.910 361 L HN 0.230 nan 8.230 nan 0.000 0.440 362 L N -4.862 116.486 121.223 0.207 0.000 2.700 362 L HA 0.201 4.541 4.340 0.000 0.000 0.234 362 L C 1.395 178.345 176.870 0.133 0.000 1.156 362 L CA 0.137 55.072 54.840 0.159 0.000 0.946 362 L CB -0.252 41.886 42.059 0.132 0.000 1.216 362 L HN -0.021 nan 8.230 nan 0.000 0.493 363 K N -0.621 119.871 120.400 0.152 0.000 2.374 363 K HA 0.146 4.466 4.320 0.000 0.000 0.196 363 K C 0.573 177.258 176.600 0.141 0.000 1.023 363 K CA -0.126 56.232 56.287 0.119 0.000 1.103 363 K CB 0.079 32.637 32.500 0.096 0.000 0.848 363 K HN 0.298 nan 8.250 nan 0.000 0.528 364 H N 0.633 119.775 119.070 0.120 0.000 2.652 364 H HA 0.050 4.606 4.556 0.000 0.000 0.349 364 H C -1.896 173.497 175.328 0.108 0.000 1.099 364 H CA -1.714 54.426 56.048 0.153 0.000 1.417 364 H CB 1.475 31.422 29.762 0.308 0.000 1.457 364 H HN -0.139 nan 8.280 nan 0.000 0.568 365 P HA -0.242 nan 4.420 nan 0.000 0.218 365 P C 1.480 178.896 177.300 0.194 0.000 1.154 365 P CA 1.205 64.286 63.100 -0.033 0.000 0.872 365 P CB -0.151 31.463 31.700 -0.145 0.000 0.790 366 F N 0.105 120.216 119.950 0.267 0.000 2.043 366 F HA -0.220 4.307 4.527 0.000 0.000 0.297 366 F C 2.079 177.892 175.800 0.022 0.000 1.121 366 F CA 1.608 59.690 58.000 0.137 0.000 1.199 366 F CB -1.109 37.827 39.000 -0.107 0.000 0.968 366 F HN -0.240 nan 8.300 nan 0.000 0.478 367 I N -0.348 120.174 120.570 -0.080 0.000 2.226 367 I HA -0.281 3.889 4.170 0.000 0.000 0.245 367 I C 2.388 178.475 176.117 -0.050 0.000 1.100 367 I CA 0.739 61.950 61.300 -0.148 0.000 1.374 367 I CB -1.208 36.731 38.000 -0.102 0.000 1.057 367 I HN 0.103 nan 8.210 nan 0.000 0.413 368 L N 0.396 121.621 121.223 0.004 0.000 1.956 368 L HA -0.247 4.093 4.340 0.000 0.000 0.216 368 L C 2.659 179.512 176.870 -0.029 0.000 1.073 368 L CA 2.710 57.551 54.840 0.001 0.000 0.762 368 L CB -1.334 40.733 42.059 0.014 0.000 0.889 368 L HN 0.483 nan 8.230 nan 0.000 0.433 369 M N -3.102 116.474 119.600 -0.040 0.000 2.358 369 M HA -0.220 4.260 4.480 0.000 0.000 0.264 369 M C 1.970 178.121 176.300 -0.248 0.000 1.064 369 M CA 1.768 56.995 55.300 -0.121 0.000 1.093 369 M CB -0.554 31.980 32.600 -0.109 0.000 1.401 369 M HN 0.059 nan 8.290 nan 0.000 0.440 370 Y N 0.580 120.757 120.300 -0.204 0.000 2.436 370 Y HA 0.115 4.665 4.550 0.000 0.000 0.288 370 Y C 2.473 178.286 175.900 -0.145 0.000 1.112 370 Y CA 1.328 59.295 58.100 -0.222 0.000 1.220 370 Y CB 0.032 38.270 38.460 -0.371 0.000 1.073 370 Y HN 0.391 nan 8.280 nan 0.000 0.552 371 E N 0.339 120.547 120.200 0.014 0.000 2.110 371 E HA -0.231 4.120 4.350 0.000 0.000 0.193 371 E C 1.464 178.063 176.600 -0.000 0.000 0.988 371 E CA 1.474 57.881 56.400 0.011 0.000 0.804 371 E CB 0.239 29.943 29.700 0.006 0.000 0.745 371 E HN 0.411 nan 8.360 nan 0.000 0.458 372 E N 0.695 120.876 120.200 -0.031 0.000 2.006 372 E HA -0.094 4.256 4.350 0.000 0.000 0.192 372 E C 0.699 177.264 176.600 -0.059 0.000 0.993 372 E CA 0.552 56.927 56.400 -0.041 0.000 0.808 372 E CB -0.218 29.449 29.700 -0.055 0.000 0.764 372 E HN 0.035 nan 8.360 nan 0.000 0.449 373 R N 1.209 121.636 120.500 -0.122 0.000 2.549 373 R HA 0.041 4.381 4.340 0.000 0.000 0.336 373 R C -0.644 175.618 176.300 -0.063 0.000 0.891 373 R CA 0.055 56.059 56.100 -0.159 0.000 1.102 373 R CB -0.063 30.002 30.300 -0.392 0.000 0.899 373 R HN 0.126 nan 8.270 nan 0.000 0.407 374 A N 4.030 126.826 122.820 -0.040 0.000 2.371 374 A HA 0.454 4.774 4.320 0.000 0.000 0.257 374 A C -0.648 176.939 177.584 0.005 0.000 1.089 374 A CA -0.465 51.571 52.037 -0.003 0.000 0.794 374 A CB 1.112 20.110 19.000 -0.003 0.000 1.029 374 A HN 0.527 nan 8.150 nan 0.000 0.488 375 V N 2.113 122.050 119.914 0.038 0.000 2.668 375 V HA 0.219 4.339 4.120 0.000 0.000 0.304 375 V C -0.024 176.103 176.094 0.055 0.000 1.071 375 V CA -0.534 61.798 62.300 0.052 0.000 0.894 375 V CB 1.782 33.666 31.823 0.101 0.000 1.008 375 V HN 1.068 nan 8.190 nan 0.000 0.425 376 E N 3.453 123.681 120.200 0.047 0.000 3.057 376 E HA 0.089 4.439 4.350 0.000 0.000 0.314 376 E C 0.790 177.439 176.600 0.081 0.000 1.433 376 E CA -0.080 56.351 56.400 0.053 0.000 1.546 376 E CB 0.267 29.992 29.700 0.042 0.000 1.224 376 E HN 0.430 nan 8.360 nan 0.000 0.483 377 V N 1.550 121.518 119.914 0.090 0.000 2.287 377 V HA -0.387 3.733 4.120 0.000 0.000 0.248 377 V C 2.581 178.751 176.094 0.125 0.000 1.053 377 V CA 2.035 64.410 62.300 0.125 0.000 1.027 377 V CB -0.900 30.985 31.823 0.103 0.000 0.646 377 V HN 0.745 nan 8.190 nan 0.000 0.447 378 A N -0.511 122.357 122.820 0.079 0.000 1.935 378 A HA -0.394 3.926 4.320 0.000 0.000 0.224 378 A C 2.146 179.779 177.584 0.083 0.000 1.324 378 A CA 2.880 54.952 52.037 0.059 0.000 0.686 378 A CB -1.378 17.646 19.000 0.041 0.000 0.837 378 A HN 0.661 nan 8.150 nan 0.000 0.481 379 C N -2.571 116.795 119.300 0.109 0.000 2.626 379 C HA 0.232 4.692 4.460 0.000 0.000 0.266 379 C C 2.147 177.266 174.990 0.215 0.000 1.317 379 C CA 0.148 59.240 59.018 0.125 0.000 1.716 379 C CB -1.772 26.025 27.740 0.095 0.000 1.819 379 C HN 0.660 nan 8.230 nan 0.000 0.578 380 Y N 2.267 122.624 120.300 0.094 0.000 2.117 380 Y HA -0.098 4.452 4.550 0.000 0.000 0.277 380 Y C 2.315 178.343 175.900 0.213 0.000 1.104 380 Y CA 1.465 59.654 58.100 0.149 0.000 1.089 380 Y CB -1.129 37.427 38.460 0.160 0.000 0.999 380 Y HN 0.079 nan 8.280 nan 0.000 0.480 381 V N 0.187 120.151 119.914 0.085 0.000 2.241 381 V HA -0.535 3.585 4.120 0.000 0.000 0.256 381 V C 2.749 178.885 176.094 0.069 0.000 1.060 381 V CA 2.557 64.844 62.300 -0.022 0.000 1.065 381 V CB -1.508 30.254 31.823 -0.101 0.000 0.685 381 V HN 0.709 nan 8.190 nan 0.000 0.467 382 C N -0.687 118.649 119.300 0.059 0.000 2.403 382 C HA -0.201 4.260 4.460 0.000 0.000 0.277 382 C C 2.684 177.721 174.990 0.078 0.000 1.248 382 C CA 1.416 60.466 59.018 0.054 0.000 1.762 382 C CB -1.109 26.658 27.740 0.046 0.000 2.014 382 C HN 0.679 nan 8.230 nan 0.000 0.486 383 K N 1.311 121.784 120.400 0.121 0.000 1.969 383 K HA -0.157 4.163 4.320 0.000 0.000 0.223 383 K C 1.670 178.340 176.600 0.116 0.000 1.048 383 K CA 1.948 58.318 56.287 0.138 0.000 0.983 383 K CB -0.569 32.068 32.500 0.228 0.000 0.738 383 K HN 0.422 nan 8.250 nan 0.000 0.446 384 I N 0.648 121.288 120.570 0.117 0.000 2.208 384 I HA -0.290 3.880 4.170 0.000 0.000 0.245 384 I C 2.415 178.574 176.117 0.070 0.000 1.097 384 I CA 1.179 62.531 61.300 0.087 0.000 1.363 384 I CB -0.252 37.693 38.000 -0.093 0.000 1.051 384 I HN 0.286 nan 8.210 nan 0.000 0.413 385 L N 0.875 122.139 121.223 0.069 0.000 2.017 385 L HA -0.277 4.064 4.340 0.000 0.000 0.208 385 L C 2.825 179.686 176.870 -0.014 0.000 1.073 385 L CA 2.151 56.999 54.840 0.012 0.000 0.745 385 L CB -1.178 40.898 42.059 0.029 0.000 0.894 385 L HN 0.414 nan 8.230 nan 0.000 0.432 386 D N -1.130 119.281 120.400 0.017 0.000 2.172 386 D HA -0.295 4.345 4.640 0.000 0.000 0.196 386 D C 1.931 178.238 176.300 0.012 0.000 0.999 386 D CA 1.959 55.967 54.000 0.013 0.000 0.856 386 D CB -0.456 40.361 40.800 0.029 0.000 0.934 386 D HN 0.582 nan 8.370 nan 0.000 0.453 387 Q N -1.597 118.227 119.800 0.040 0.000 2.354 387 Q HA 0.217 4.557 4.340 0.000 0.000 0.203 387 Q C 1.249 177.272 176.000 0.039 0.000 0.933 387 Q CA -0.231 55.616 55.803 0.073 0.000 0.901 387 Q CB 0.298 29.121 28.738 0.142 0.000 1.007 387 Q HN 0.565 nan 8.270 nan 0.000 0.495 388 M N 3.521 123.052 119.600 -0.114 0.000 2.246 388 M HA 0.062 4.542 4.480 0.000 0.000 0.350 388 M C -1.969 174.154 176.300 -0.294 0.000 1.406 388 M CA -1.222 53.786 55.300 -0.487 0.000 1.089 388 M CB 0.715 32.978 32.600 -0.561 0.000 1.782 388 M HN -0.155 nan 8.290 nan 0.000 0.457 389 P HA 0.337 nan 4.420 nan 0.000 0.211 389 P C -1.312 175.902 177.300 -0.143 0.000 1.833 389 P CA -0.011 63.003 63.100 -0.144 0.000 0.938 389 P CB -0.129 31.523 31.700 -0.080 0.000 1.808 390 A N 0.000 122.722 122.820 -0.163 0.000 2.254 390 A HA 0.000 4.320 4.320 0.000 0.000 0.244 390 A CA 0.000 51.958 52.037 -0.131 0.000 0.836 390 A CB 0.000 18.908 19.000 -0.153 0.000 0.831 390 A HN 0.000 nan 8.150 nan 0.000 0.486