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 1wp0_1_B DATA FIRST_RESID 138 DATA SEQUENCE GPFSLTTHTG ERKTDKDYLG QWLLIYFGFT HCPDVCPEEL EKXIQVVDEI DATA SEQUENCE DSITTLPDLT PLFISIDPER DTKEAIANYV KEFSPKLVGL TGTREEVDQV DATA SEQUENCE ARAYRVYYSP GPKDEDEDYI VDHTIIXYLI GPDGEFLDYF GQNKRKGEIA DATA SEQUENCE ASIATHXRPY 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 138 G HA2 0.000 nan 3.960 nan 0.000 0.244 138 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 138 G C 0.000 174.959 174.900 0.098 0.000 0.946 138 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 139 P HA 0.711 nan 4.420 nan 0.000 0.279 139 P C -1.322 176.085 177.300 0.179 0.000 1.252 139 P CA -0.341 62.782 63.100 0.038 0.000 0.811 139 P CB 1.207 32.892 31.700 -0.025 0.000 1.035 140 F N -2.442 117.556 119.950 0.081 0.000 2.662 140 F HA 0.693 5.226 4.527 0.010 0.000 0.312 140 F C -1.157 174.669 175.800 0.043 0.000 1.113 140 F CA -1.248 56.790 58.000 0.064 0.000 0.951 140 F CB 1.258 40.304 39.000 0.077 0.000 1.344 140 F HN 0.255 nan 8.300 nan 0.000 0.462 141 S N 2.239 118.153 115.700 0.356 0.000 2.721 141 S HA 0.789 5.266 4.470 0.011 0.000 0.264 141 S C -1.436 173.292 174.600 0.214 0.000 1.161 141 S CA -0.394 57.935 58.200 0.215 0.000 1.113 141 S CB 0.035 63.288 63.200 0.088 0.000 1.079 141 S HN 0.732 nan 8.310 nan 0.000 0.479 142 L N 2.285 123.664 121.223 0.260 0.000 2.250 142 L HA 0.755 5.102 4.340 0.011 0.000 0.252 142 L C -0.200 176.725 176.870 0.092 0.000 1.054 142 L CA -1.181 53.731 54.840 0.120 0.000 0.856 142 L CB 2.350 44.423 42.059 0.024 0.000 1.443 142 L HN 0.586 nan 8.230 nan 0.000 0.427 143 T N -2.720 111.856 114.554 0.037 0.000 2.841 143 T HA 0.539 4.896 4.350 0.011 0.000 0.283 143 T C -0.183 174.528 174.700 0.018 0.000 1.000 143 T CA -0.664 61.453 62.100 0.028 0.000 0.977 143 T CB 1.593 70.471 68.868 0.016 0.000 0.979 143 T HN 0.718 nan 8.240 nan 0.000 0.446 144 T N -0.576 113.982 114.554 0.008 0.000 2.788 144 T HA 0.189 4.546 4.350 0.011 0.000 0.287 144 T C 1.435 176.115 174.700 -0.034 0.000 1.007 144 T CA -0.500 61.590 62.100 -0.017 0.000 1.005 144 T CB 0.212 69.021 68.868 -0.099 0.000 1.012 144 T HN 0.890 nan 8.240 nan 0.000 0.530 145 H N -0.948 118.156 119.070 0.057 0.000 2.567 145 H HA 0.043 4.606 4.556 0.011 0.000 0.276 145 H C 0.887 176.247 175.328 0.054 0.000 1.016 145 H CA 0.837 56.923 56.048 0.063 0.000 1.186 145 H CB -0.923 28.893 29.762 0.090 0.000 1.351 145 H HN 0.620 nan 8.280 nan 0.000 0.605 146 T N -0.619 113.769 114.554 -0.277 0.000 3.014 146 T HA 0.265 4.622 4.350 0.011 0.000 0.250 146 T C 1.678 176.342 174.700 -0.060 0.000 1.060 146 T CA 0.732 62.739 62.100 -0.155 0.000 1.040 146 T CB 0.293 69.036 68.868 -0.208 0.000 0.971 146 T HN 0.712 nan 8.240 nan 0.000 0.497 147 G N 1.948 110.718 108.800 -0.048 0.000 2.195 147 G HA2 -0.199 3.767 3.960 0.011 0.000 0.224 147 G HA3 -0.199 3.767 3.960 0.011 0.000 0.224 147 G C -0.050 174.837 174.900 -0.022 0.000 0.990 147 G CA -0.038 45.052 45.100 -0.017 0.000 0.639 147 G HN 0.549 nan 8.290 nan 0.000 0.514 148 E N 0.709 120.884 120.200 -0.042 0.000 2.316 148 E HA 0.495 4.851 4.350 0.011 0.000 0.275 148 E C 0.741 177.331 176.600 -0.017 0.000 1.029 148 E CA -0.718 55.661 56.400 -0.034 0.000 0.871 148 E CB 0.377 30.046 29.700 -0.051 0.000 1.022 148 E HN 0.392 nan 8.360 nan 0.000 0.418 149 R N 3.259 123.751 120.500 -0.012 0.000 2.438 149 R HA 0.150 4.496 4.340 0.011 0.000 0.287 149 R C -0.810 175.491 176.300 0.001 0.000 1.077 149 R CA -0.044 56.059 56.100 0.004 0.000 1.034 149 R CB 0.510 30.809 30.300 -0.002 0.000 0.993 149 R HN 0.281 nan 8.270 nan 0.000 0.459 150 K N 2.451 122.884 120.400 0.056 0.000 2.422 150 K HA 0.427 4.754 4.320 0.011 0.000 0.251 150 K C -1.120 175.550 176.600 0.115 0.000 0.933 150 K CA -0.715 55.618 56.287 0.076 0.000 0.798 150 K CB 2.433 35.071 32.500 0.230 0.000 1.238 150 K HN 0.686 nan 8.250 nan 0.000 0.428 151 T N 0.547 115.053 114.554 -0.080 0.000 2.906 151 T HA 0.123 4.480 4.350 0.011 0.000 0.295 151 T C 0.839 175.163 174.700 -0.627 0.000 1.075 151 T CA -0.684 61.217 62.100 -0.332 0.000 1.005 151 T CB 1.352 70.090 68.868 -0.217 0.000 1.136 151 T HN 0.629 nan 8.240 nan 0.000 0.498 152 D N 1.078 120.775 120.400 -1.172 0.000 2.228 152 D HA -0.177 4.470 4.640 0.011 0.000 0.203 152 D C 1.323 177.480 176.300 -0.239 0.000 0.988 152 D CA 1.126 54.634 54.000 -0.821 0.000 0.864 152 D CB 0.164 40.618 40.800 -0.577 0.000 0.928 152 D HN 0.230 nan 8.370 nan 0.000 0.469 153 K N 0.810 121.072 120.400 -0.230 0.000 2.097 153 K HA -0.074 4.253 4.320 0.011 0.000 0.205 153 K C 1.506 178.035 176.600 -0.118 0.000 1.050 153 K CA 0.719 56.928 56.287 -0.129 0.000 0.938 153 K CB -0.348 32.080 32.500 -0.120 0.000 0.718 153 K HN 0.319 nan 8.250 nan 0.000 0.442 154 D N -0.285 119.996 120.400 -0.199 0.000 2.392 154 D HA -0.105 4.542 4.640 0.011 0.000 0.228 154 D C 0.756 176.825 176.300 -0.385 0.000 1.003 154 D CA 0.737 54.562 54.000 -0.292 0.000 0.917 154 D CB 0.049 40.615 40.800 -0.389 0.000 0.890 154 D HN 0.338 nan 8.370 nan 0.000 0.532 155 Y N -0.150 120.145 120.300 -0.009 0.000 2.500 155 Y HA 0.236 4.792 4.550 0.010 0.000 0.246 155 Y C 0.902 176.810 175.900 0.014 0.000 1.146 155 Y CA -0.512 57.607 58.100 0.032 0.000 1.230 155 Y CB 0.723 39.234 38.460 0.086 0.000 1.214 155 Y HN -0.221 nan 8.280 nan 0.000 0.526 156 L N 0.419 121.702 121.223 0.099 0.000 2.499 156 L HA 0.174 4.521 4.340 0.011 0.000 0.273 156 L C 1.299 178.204 176.870 0.058 0.000 1.195 156 L CA 1.310 56.181 54.840 0.052 0.000 0.882 156 L CB 0.383 42.451 42.059 0.015 0.000 1.133 156 L HN 0.551 nan 8.230 nan 0.000 0.483 157 G N 2.158 110.985 108.800 0.046 0.000 2.195 157 G HA2 -0.203 3.763 3.960 0.011 0.000 0.224 157 G HA3 -0.203 3.763 3.960 0.011 0.000 0.224 157 G C 0.076 175.050 174.900 0.122 0.000 0.990 157 G CA -0.374 44.774 45.100 0.079 0.000 0.639 157 G HN 0.551 nan 8.290 nan 0.000 0.514 158 Q N -1.262 118.608 119.800 0.117 0.000 2.348 158 Q HA 0.604 4.950 4.340 0.011 0.000 0.271 158 Q C -1.132 174.929 176.000 0.102 0.000 1.067 158 Q CA -1.017 54.901 55.803 0.191 0.000 0.839 158 Q CB 1.444 30.324 28.738 0.236 0.000 1.354 158 Q HN 0.251 nan 8.270 nan 0.000 0.447 159 W N 2.837 124.156 121.300 0.031 0.000 2.335 159 W HA 0.426 5.090 4.660 0.006 0.000 0.307 159 W C -0.852 175.675 176.519 0.014 0.000 1.117 159 W CA -0.229 57.117 57.345 0.001 0.000 1.228 159 W CB 0.503 29.946 29.460 -0.028 0.000 1.240 159 W HN 0.331 nan 8.180 nan 0.000 0.468 160 L N 4.723 126.032 121.223 0.144 0.000 2.334 160 L HA 0.645 4.991 4.340 0.011 0.000 0.272 160 L C -0.697 176.258 176.870 0.140 0.000 1.020 160 L CA -1.432 53.460 54.840 0.087 0.000 0.812 160 L CB 1.280 43.334 42.059 -0.008 0.000 1.264 160 L HN 0.126 nan 8.230 nan 0.000 0.439 161 L N 3.693 124.983 121.223 0.111 0.000 2.427 161 L HA 0.548 4.894 4.340 0.011 0.000 0.264 161 L C -0.807 176.130 176.870 0.112 0.000 0.989 161 L CA 0.090 55.028 54.840 0.164 0.000 0.865 161 L CB 1.163 43.308 42.059 0.144 0.000 1.209 161 L HN 0.373 nan 8.230 nan 0.000 0.430 162 I N 4.495 125.153 120.570 0.147 0.000 2.377 162 I HA 0.362 4.539 4.170 0.011 0.000 0.293 162 I C -1.249 174.954 176.117 0.143 0.000 0.987 162 I CA -0.869 60.433 61.300 0.003 0.000 1.185 162 I CB 1.677 39.558 38.000 -0.198 0.000 1.341 162 I HN 0.516 nan 8.210 nan 0.000 0.455 163 Y N 6.389 126.617 120.300 -0.120 0.000 2.446 163 Y HA 0.583 5.139 4.550 0.011 0.000 0.345 163 Y C -1.543 174.223 175.900 -0.223 0.000 0.984 163 Y CA -1.327 56.786 58.100 0.020 0.000 1.058 163 Y CB 1.467 39.991 38.460 0.107 0.000 1.220 163 Y HN 0.314 nan 8.280 nan 0.000 0.455 164 F N 4.281 123.635 119.950 -0.994 0.000 2.427 164 F HA 0.744 5.277 4.527 0.010 0.000 0.346 164 F C 0.663 175.857 175.800 -1.009 0.000 1.120 164 F CA 0.162 57.659 58.000 -0.839 0.000 1.033 164 F CB 1.785 40.456 39.000 -0.549 0.000 1.126 164 F HN 0.704 nan 8.300 nan 0.000 0.462 165 G N 2.252 110.805 108.800 -0.411 0.000 2.588 165 G HA2 0.593 4.560 3.960 0.011 0.000 0.281 165 G HA3 0.593 4.560 3.960 0.011 0.000 0.281 165 G C -1.967 173.102 174.900 0.282 0.000 1.223 165 G CA -0.747 44.316 45.100 -0.062 0.000 0.871 165 G HN 0.584 nan 8.290 nan 0.000 0.492 166 F N -1.420 118.639 119.950 0.182 0.000 2.628 166 F HA 0.552 5.086 4.527 0.011 0.000 0.309 166 F C 1.136 176.902 175.800 -0.057 0.000 1.108 166 F CA -0.147 57.919 58.000 0.111 0.000 0.971 166 F CB 1.231 40.260 39.000 0.049 0.000 1.279 166 F HN 0.667 nan 8.300 nan 0.000 0.441 167 T N -2.544 111.883 114.554 -0.211 0.000 2.778 167 T HA -0.229 4.128 4.350 0.011 0.000 0.269 167 T C 1.007 175.385 174.700 -0.536 0.000 1.050 167 T CA 2.160 63.737 62.100 -0.873 0.000 1.137 167 T CB -0.825 67.631 68.868 -0.687 0.000 0.860 167 T HN 0.852 nan 8.240 nan 0.000 0.468 168 H N -0.460 118.523 119.070 -0.145 0.000 2.547 168 H HA 0.382 4.944 4.556 0.011 0.000 0.266 168 H C 1.016 176.250 175.328 -0.158 0.000 0.988 168 H CA -0.466 55.565 56.048 -0.029 0.000 1.147 168 H CB -0.600 29.234 29.762 0.120 0.000 1.365 168 H HN 0.421 nan 8.280 nan 0.000 0.589 169 C N 3.248 122.129 119.300 -0.698 0.000 2.648 169 C HA 0.036 4.502 4.460 0.011 0.000 0.419 169 C C -0.461 174.408 174.990 -0.202 0.000 1.352 169 C CA -1.283 57.277 59.018 -0.765 0.000 1.816 169 C CB 0.728 27.834 27.740 -1.057 0.000 2.598 169 C HN 0.447 nan 8.230 nan 0.000 0.598 170 P HA 0.041 nan 4.420 nan 0.000 0.216 170 P C 0.290 177.599 177.300 0.014 0.000 1.154 170 P CA 1.466 64.572 63.100 0.009 0.000 0.857 170 P CB 0.520 32.246 31.700 0.045 0.000 0.787 171 D N -0.356 120.056 120.400 0.019 0.000 3.012 171 D HA -0.008 4.639 4.640 0.011 0.000 0.284 171 D C 2.106 178.422 176.300 0.027 0.000 1.259 171 D CA 0.174 54.189 54.000 0.025 0.000 1.036 171 D CB -0.892 39.927 40.800 0.033 0.000 1.167 171 D HN -0.229 nan 8.370 nan 0.000 0.429 172 V N 1.199 121.138 119.914 0.043 0.000 2.215 172 V HA -0.377 3.750 4.120 0.011 0.000 0.249 172 V C 2.600 178.726 176.094 0.053 0.000 1.054 172 V CA 1.956 64.296 62.300 0.067 0.000 1.012 172 V CB -0.847 31.051 31.823 0.125 0.000 0.639 172 V HN 0.502 nan 8.190 nan 0.000 0.448 173 C N 1.548 120.901 119.300 0.089 0.000 2.349 173 C HA -0.175 4.292 4.460 0.011 0.000 0.274 173 C C 0.776 175.734 174.990 -0.053 0.000 1.178 173 C CA 2.432 61.504 59.018 0.090 0.000 1.769 173 C CB -1.933 25.833 27.740 0.042 0.000 2.047 173 C HN 0.510 nan 8.230 nan 0.000 0.448 174 P HA -0.121 nan 4.420 nan 0.000 0.215 174 P C 1.373 178.705 177.300 0.053 0.000 1.157 174 P CA 1.743 64.930 63.100 0.144 0.000 0.874 174 P CB -0.207 31.580 31.700 0.146 0.000 0.790 175 E N -0.423 119.773 120.200 -0.007 0.000 2.021 175 E HA -0.234 4.123 4.350 0.011 0.000 0.200 175 E C 2.054 178.589 176.600 -0.108 0.000 1.015 175 E CA 1.148 57.527 56.400 -0.036 0.000 0.824 175 E CB -0.504 29.181 29.700 -0.025 0.000 0.762 175 E HN 0.263 nan 8.360 nan 0.000 0.454 176 E N 0.606 120.676 120.200 -0.217 0.000 2.085 176 E HA -0.185 4.171 4.350 0.011 0.000 0.194 176 E C 2.273 178.615 176.600 -0.430 0.000 0.994 176 E CA 0.872 57.033 56.400 -0.399 0.000 0.801 176 E CB -0.258 28.948 29.700 -0.824 0.000 0.743 176 E HN 0.331 nan 8.360 nan 0.000 0.453 177 L N 0.547 121.495 121.223 -0.459 0.000 2.109 177 L HA -0.123 4.223 4.340 0.011 0.000 0.207 177 L C 2.616 179.380 176.870 -0.177 0.000 1.086 177 L CA 0.979 55.543 54.840 -0.459 0.000 0.760 177 L CB -0.285 41.157 42.059 -1.027 0.000 0.910 177 L HN 0.145 nan 8.230 nan 0.000 0.437 178 E N 0.739 120.932 120.200 -0.010 0.000 2.072 178 E HA -0.191 4.165 4.350 0.011 0.000 0.191 178 E C 1.312 177.900 176.600 -0.021 0.000 0.985 178 E CA 0.622 57.062 56.400 0.067 0.000 0.801 178 E CB 0.270 30.003 29.700 0.053 0.000 0.750 178 E HN 0.247 nan 8.360 nan 0.000 0.452 182 Q N 1.533 121.314 119.800 -0.032 0.000 2.050 182 Q HA -0.057 4.290 4.340 0.011 0.000 0.202 182 Q C 2.315 178.287 176.000 -0.046 0.000 0.980 182 Q CA 1.961 57.741 55.803 -0.039 0.000 0.840 182 Q CB -0.010 28.701 28.738 -0.045 0.000 0.898 182 Q HN 0.421 nan 8.270 nan 0.000 0.424 183 V N 0.327 120.207 119.914 -0.057 0.000 2.407 183 V HA -0.185 3.942 4.120 0.011 0.000 0.248 183 V C 2.487 178.551 176.094 -0.049 0.000 1.055 183 V CA 1.230 63.489 62.300 -0.069 0.000 1.049 183 V CB -0.599 31.167 31.823 -0.095 0.000 0.662 183 V HN 0.080 nan 8.190 nan 0.000 0.455 184 V N 0.102 119.998 119.914 -0.031 0.000 2.323 184 V HA -0.207 3.920 4.120 0.011 0.000 0.244 184 V C 2.310 178.392 176.094 -0.021 0.000 1.041 184 V CA 2.049 64.340 62.300 -0.016 0.000 1.025 184 V CB -0.650 31.174 31.823 0.002 0.000 0.656 184 V HN 0.524 nan 8.190 nan 0.000 0.451 185 D N -0.213 120.174 120.400 -0.021 0.000 2.149 185 D HA -0.202 4.444 4.640 0.011 0.000 0.198 185 D C 2.145 178.427 176.300 -0.030 0.000 0.990 185 D CA 1.613 55.600 54.000 -0.022 0.000 0.839 185 D CB -0.072 40.715 40.800 -0.022 0.000 0.948 185 D HN 0.558 nan 8.370 nan 0.000 0.460 186 E N 0.589 120.766 120.200 -0.037 0.000 2.047 186 E HA -0.126 4.231 4.350 0.011 0.000 0.191 186 E C 2.031 178.601 176.600 -0.050 0.000 0.987 186 E CA 0.782 57.156 56.400 -0.044 0.000 0.799 186 E CB -0.136 29.533 29.700 -0.051 0.000 0.752 186 E HN 0.101 nan 8.360 nan 0.000 0.449 187 I N 1.456 121.992 120.570 -0.057 0.000 2.394 187 I HA -0.169 4.007 4.170 0.011 0.000 0.251 187 I C 1.273 177.350 176.117 -0.067 0.000 1.136 187 I CA 1.199 62.455 61.300 -0.074 0.000 1.425 187 I CB -1.074 36.873 38.000 -0.088 0.000 1.079 187 I HN 0.165 nan 8.210 nan 0.000 0.425 188 D N 0.729 121.101 120.400 -0.046 0.000 2.149 188 D HA -0.109 4.538 4.640 0.011 0.000 0.201 188 D C 2.363 178.644 176.300 -0.031 0.000 0.972 188 D CA 1.476 55.456 54.000 -0.034 0.000 0.835 188 D CB -0.112 40.678 40.800 -0.017 0.000 0.966 188 D HN 0.341 nan 8.370 nan 0.000 0.476 189 S N 0.139 115.821 115.700 -0.031 0.000 2.447 189 S HA -0.083 4.393 4.470 0.011 0.000 0.233 189 S C 1.177 175.759 174.600 -0.030 0.000 1.006 189 S CA 0.212 58.396 58.200 -0.027 0.000 0.957 189 S CB -0.480 62.704 63.200 -0.027 0.000 0.773 189 S HN 0.193 nan 8.310 nan 0.000 0.507 190 I N 3.799 124.345 120.570 -0.040 0.000 2.243 190 I HA 0.078 4.254 4.170 0.011 0.000 0.297 190 I C 1.615 177.706 176.117 -0.043 0.000 1.161 190 I CA -0.220 61.054 61.300 -0.043 0.000 1.298 190 I CB 0.311 38.277 38.000 -0.056 0.000 1.475 190 I HN 0.335 nan 8.210 nan 0.000 0.561 191 T N -0.472 114.064 114.554 -0.030 0.000 2.849 191 T HA -0.207 4.150 4.350 0.011 0.000 0.270 191 T C 1.899 176.584 174.700 -0.025 0.000 1.066 191 T CA 1.779 63.864 62.100 -0.024 0.000 1.130 191 T CB -0.617 68.242 68.868 -0.014 0.000 0.864 191 T HN 0.681 nan 8.240 nan 0.000 0.481 192 T N 0.156 114.694 114.554 -0.027 0.000 2.867 192 T HA 0.176 4.533 4.350 0.011 0.000 0.268 192 T C 0.803 175.482 174.700 -0.035 0.000 1.057 192 T CA 0.295 62.381 62.100 -0.023 0.000 1.136 192 T CB -0.579 68.277 68.868 -0.021 0.000 0.874 192 T HN 0.371 nan 8.240 nan 0.000 0.466 193 L N 2.581 123.764 121.223 -0.066 0.000 2.360 193 L HA 0.463 4.809 4.340 0.011 0.000 0.271 193 L C -1.731 175.054 176.870 -0.141 0.000 1.057 193 L CA -2.814 51.954 54.840 -0.120 0.000 0.803 193 L CB 1.144 43.107 42.059 -0.159 0.000 1.207 193 L HN 0.024 nan 8.230 nan 0.000 0.445 194 P HA 0.083 nan 4.420 nan 0.000 0.280 194 P C -1.219 175.971 177.300 -0.183 0.000 1.278 194 P CA -0.333 62.653 63.100 -0.190 0.000 0.787 194 P CB 0.567 32.095 31.700 -0.286 0.000 1.163 195 D N -1.312 119.036 120.400 -0.086 0.000 2.437 195 D HA 0.517 5.163 4.640 0.011 0.000 0.259 195 D C -0.451 175.847 176.300 -0.002 0.000 1.118 195 D CA -0.324 53.655 54.000 -0.035 0.000 1.017 195 D CB 0.526 41.340 40.800 0.024 0.000 1.120 195 D HN 0.127 nan 8.370 nan 0.000 0.541 196 L N 0.519 121.761 121.223 0.030 0.000 2.362 196 L HA 0.377 4.724 4.340 0.011 0.000 0.275 196 L C -0.694 176.233 176.870 0.095 0.000 0.998 196 L CA -0.512 54.380 54.840 0.085 0.000 0.820 196 L CB 1.881 43.969 42.059 0.048 0.000 1.270 196 L HN 0.366 nan 8.230 nan 0.000 0.415 197 T N 4.907 119.535 114.554 0.122 0.000 2.832 197 T HA 0.298 4.655 4.350 0.011 0.000 0.313 197 T C -2.468 172.261 174.700 0.047 0.000 1.035 197 T CA -1.124 61.031 62.100 0.091 0.000 0.950 197 T CB 0.714 69.647 68.868 0.108 0.000 0.984 197 T HN 0.324 nan 8.240 nan 0.000 0.486 198 P HA 0.359 nan 4.420 nan 0.000 0.282 198 P C -0.950 176.355 177.300 0.008 0.000 1.262 198 P CA -0.389 62.729 63.100 0.030 0.000 0.773 198 P CB 0.942 32.661 31.700 0.032 0.000 0.879 199 L N 4.400 125.605 121.223 -0.030 0.000 2.410 199 L HA 0.504 4.851 4.340 0.011 0.000 0.270 199 L C -0.416 176.411 176.870 -0.072 0.000 0.983 199 L CA -1.006 53.782 54.840 -0.087 0.000 0.822 199 L CB 2.090 43.995 42.059 -0.256 0.000 1.285 199 L HN 0.305 nan 8.230 nan 0.000 0.409 200 F N 5.003 124.845 119.950 -0.179 0.000 2.402 200 F HA 0.611 5.144 4.527 0.010 0.000 0.355 200 F C -0.766 174.852 175.800 -0.303 0.000 1.123 200 F CA -0.625 57.257 58.000 -0.195 0.000 1.021 200 F CB 0.817 39.756 39.000 -0.101 0.000 1.160 200 F HN 0.209 nan 8.300 nan 0.000 0.451 201 I N 5.129 124.953 120.570 -1.244 0.000 2.321 201 I HA 0.207 4.384 4.170 0.011 0.000 0.291 201 I C 0.257 175.570 176.117 -1.340 0.000 0.998 201 I CA -0.704 59.856 61.300 -1.233 0.000 1.227 201 I CB 1.566 38.777 38.000 -1.315 0.000 1.368 201 I HN 0.606 nan 8.210 nan 0.000 0.466 202 S N 5.059 120.140 115.700 -1.031 0.000 2.548 202 S HA 0.273 4.749 4.470 0.011 0.000 0.277 202 S C 0.440 174.809 174.600 -0.385 0.000 1.315 202 S CA -0.256 57.574 58.200 -0.618 0.000 1.050 202 S CB 0.613 63.648 63.200 -0.274 0.000 0.918 202 S HN 0.519 nan 8.310 nan 0.000 0.497 203 I N 3.372 123.781 120.570 -0.267 0.000 4.025 203 I HA 0.380 4.557 4.170 0.011 0.000 0.336 203 I C -0.152 175.868 176.117 -0.162 0.000 1.390 203 I CA 0.126 61.233 61.300 -0.321 0.000 1.099 203 I CB 0.504 38.274 38.000 -0.383 0.000 1.049 203 I HN 0.606 nan 8.210 nan 0.000 0.394 204 D N 0.508 120.875 120.400 -0.055 0.000 2.502 204 D HA 0.278 4.925 4.640 0.011 0.000 0.301 204 D C -1.737 174.582 176.300 0.032 0.000 1.202 204 D CA -2.042 51.966 54.000 0.013 0.000 0.878 204 D CB 1.071 41.881 40.800 0.016 0.000 1.062 204 D HN 0.044 nan 8.370 nan 0.000 0.499 205 P HA -0.152 nan 4.420 nan 0.000 0.220 205 P C 1.274 178.599 177.300 0.042 0.000 1.148 205 P CA 0.664 63.772 63.100 0.012 0.000 0.803 205 P CB 0.572 32.267 31.700 -0.008 0.000 0.782 206 E N 0.358 120.597 120.200 0.065 0.000 2.085 206 E HA -0.199 4.158 4.350 0.011 0.000 0.194 206 E C 2.112 178.763 176.600 0.085 0.000 0.994 206 E CA 1.237 57.684 56.400 0.078 0.000 0.801 206 E CB 0.075 29.843 29.700 0.112 0.000 0.743 206 E HN 0.218 nan 8.360 nan 0.000 0.453 207 R N -0.135 120.421 120.500 0.093 0.000 2.102 207 R HA 0.052 4.399 4.340 0.011 0.000 0.208 207 R C 0.154 176.519 176.300 0.108 0.000 1.131 207 R CA 0.386 56.536 56.100 0.082 0.000 1.054 207 R CB 0.042 30.341 30.300 -0.003 0.000 0.954 207 R HN 0.012 nan 8.270 nan 0.000 0.465 208 D N 2.596 123.062 120.400 0.110 0.000 2.422 208 D HA -0.014 4.633 4.640 0.011 0.000 0.263 208 D C -0.021 176.324 176.300 0.075 0.000 1.334 208 D CA 0.631 54.692 54.000 0.102 0.000 1.105 208 D CB 0.432 41.291 40.800 0.097 0.000 1.107 208 D HN 0.208 nan 8.370 nan 0.000 0.522 209 T N -1.811 112.791 114.554 0.080 0.000 2.902 209 T HA 0.195 4.552 4.350 0.011 0.000 0.280 209 T C 1.324 176.071 174.700 0.079 0.000 0.992 209 T CA -1.022 61.118 62.100 0.067 0.000 1.015 209 T CB 1.962 70.869 68.868 0.064 0.000 1.044 209 T HN 0.169 nan 8.240 nan 0.000 0.520 210 K N 0.656 121.099 120.400 0.071 0.000 2.077 210 K HA -0.245 4.082 4.320 0.011 0.000 0.213 210 K C 2.068 178.739 176.600 0.118 0.000 1.051 210 K CA 2.322 58.664 56.287 0.091 0.000 0.929 210 K CB -0.191 32.349 32.500 0.067 0.000 0.715 210 K HN 0.823 nan 8.250 nan 0.000 0.451 211 E N 0.256 120.513 120.200 0.094 0.000 2.046 211 E HA -0.152 4.205 4.350 0.011 0.000 0.190 211 E C 2.047 178.706 176.600 0.098 0.000 0.982 211 E CA 1.111 57.568 56.400 0.095 0.000 0.800 211 E CB -0.587 29.156 29.700 0.072 0.000 0.756 211 E HN 0.375 nan 8.360 nan 0.000 0.449 212 A N 2.018 124.893 122.820 0.091 0.000 1.892 212 A HA -0.167 4.160 4.320 0.011 0.000 0.218 212 A C 2.455 180.104 177.584 0.109 0.000 1.188 212 A CA 1.740 53.829 52.037 0.086 0.000 0.631 212 A CB -0.896 18.154 19.000 0.084 0.000 0.822 212 A HN 0.229 nan 8.150 nan 0.000 0.447 213 I N -0.377 120.274 120.570 0.135 0.000 2.226 213 I HA -0.289 3.888 4.170 0.011 0.000 0.245 213 I C 2.987 179.198 176.117 0.156 0.000 1.100 213 I CA 0.979 62.395 61.300 0.195 0.000 1.374 213 I CB -0.349 37.789 38.000 0.229 0.000 1.057 213 I HN 0.378 nan 8.210 nan 0.000 0.413 214 A N 1.004 123.904 122.820 0.133 0.000 1.892 214 A HA -0.296 4.030 4.320 0.011 0.000 0.218 214 A C 2.035 179.631 177.584 0.021 0.000 1.188 214 A CA 2.524 54.595 52.037 0.057 0.000 0.631 214 A CB -1.183 17.922 19.000 0.175 0.000 0.822 214 A HN 0.540 nan 8.150 nan 0.000 0.447 215 N N -2.361 116.382 118.700 0.071 0.000 2.188 215 N HA -0.164 4.583 4.740 0.011 0.000 0.184 215 N C 1.741 177.296 175.510 0.075 0.000 1.018 215 N CA 1.395 54.478 53.050 0.056 0.000 0.858 215 N CB -0.261 38.261 38.487 0.059 0.000 0.989 215 N HN 0.615 nan 8.380 nan 0.000 0.426 216 Y N 1.639 121.928 120.300 -0.019 0.000 2.133 216 Y HA -0.127 4.429 4.550 0.011 0.000 0.287 216 Y C 2.174 178.131 175.900 0.095 0.000 1.134 216 Y CA 0.994 59.104 58.100 0.017 0.000 1.133 216 Y CB -0.458 37.989 38.460 -0.023 0.000 0.987 216 Y HN -0.197 nan 8.280 nan 0.000 0.502 217 V N 0.556 120.522 119.914 0.085 0.000 2.594 217 V HA -0.302 3.825 4.120 0.011 0.000 0.253 217 V C 2.294 178.385 176.094 -0.005 0.000 1.069 217 V CA 2.146 64.440 62.300 -0.011 0.000 1.082 217 V CB -0.601 31.119 31.823 -0.172 0.000 0.680 217 V HN 0.304 nan 8.190 nan 0.000 0.469 218 K N -0.235 120.131 120.400 -0.057 0.000 2.148 218 K HA -0.138 4.188 4.320 0.011 0.000 0.204 218 K C 2.000 178.528 176.600 -0.120 0.000 1.050 218 K CA 0.936 57.183 56.287 -0.068 0.000 0.942 218 K CB 0.025 32.490 32.500 -0.057 0.000 0.724 218 K HN 0.376 nan 8.250 nan 0.000 0.446 219 E N -0.469 119.594 120.200 -0.228 0.000 2.418 219 E HA -0.122 4.235 4.350 0.011 0.000 0.197 219 E C 1.211 177.411 176.600 -0.666 0.000 1.026 219 E CA 0.854 56.969 56.400 -0.474 0.000 0.862 219 E CB 0.098 29.379 29.700 -0.697 0.000 0.799 219 E HN 0.343 nan 8.360 nan 0.000 0.518 220 F N -0.702 119.090 119.950 -0.264 0.000 2.553 220 F HA 0.212 4.745 4.527 0.011 0.000 0.282 220 F C 1.049 176.760 175.800 -0.148 0.000 1.089 220 F CA -0.032 57.832 58.000 -0.226 0.000 1.411 220 F CB 0.591 39.426 39.000 -0.276 0.000 1.125 220 F HN -0.272 nan 8.300 nan 0.000 0.610 221 S N -1.509 114.226 115.700 0.059 0.000 2.680 221 S HA 0.266 4.743 4.470 0.011 0.000 0.284 221 S C -2.540 172.073 174.600 0.021 0.000 1.055 221 S CA -0.796 57.418 58.200 0.023 0.000 0.849 221 S CB 0.790 64.011 63.200 0.035 0.000 1.068 221 S HN -0.217 nan 8.310 nan 0.000 0.453 222 P HA 0.102 nan 4.420 nan 0.000 0.221 222 P C 0.715 178.049 177.300 0.056 0.000 1.150 222 P CA 0.842 63.961 63.100 0.032 0.000 0.800 222 P CB 0.110 31.824 31.700 0.024 0.000 0.787 223 K N -0.877 119.554 120.400 0.051 0.000 2.116 223 K HA 0.034 4.361 4.320 0.011 0.000 0.203 223 K C 1.017 177.667 176.600 0.083 0.000 1.052 223 K CA 0.141 56.468 56.287 0.066 0.000 0.952 223 K CB -0.493 32.038 32.500 0.052 0.000 0.729 223 K HN 0.142 nan 8.250 nan 0.000 0.446 224 L N 2.409 123.670 121.223 0.064 0.000 2.573 224 L HA -0.058 4.289 4.340 0.011 0.000 0.290 224 L C -0.554 176.387 176.870 0.118 0.000 1.247 224 L CA 0.382 55.260 54.840 0.063 0.000 0.876 224 L CB 0.475 42.547 42.059 0.023 0.000 1.123 224 L HN -0.082 nan 8.230 nan 0.000 0.505 225 V N 3.866 123.874 119.914 0.156 0.000 2.577 225 V HA 0.510 4.637 4.120 0.011 0.000 0.303 225 V C 0.437 176.686 176.094 0.257 0.000 1.042 225 V CA -0.553 61.923 62.300 0.294 0.000 0.872 225 V CB 1.754 33.721 31.823 0.241 0.000 0.998 225 V HN 0.898 nan 8.190 nan 0.000 0.423 226 G N 4.363 113.415 108.800 0.419 0.000 2.371 226 G HA2 0.740 4.707 3.960 0.011 0.000 0.326 226 G HA3 0.740 4.707 3.960 0.011 0.000 0.326 226 G C -1.137 173.853 174.900 0.150 0.000 1.127 226 G CA -0.483 44.795 45.100 0.296 0.000 0.885 226 G HN 0.569 nan 8.290 nan 0.000 0.477 227 L N 1.247 122.407 121.223 -0.106 0.000 2.381 227 L HA 0.726 5.073 4.340 0.011 0.000 0.268 227 L C 0.188 176.926 176.870 -0.220 0.000 0.997 227 L CA -0.694 54.054 54.840 -0.153 0.000 0.818 227 L CB 2.713 44.618 42.059 -0.255 0.000 1.310 227 L HN 0.687 nan 8.230 nan 0.000 0.416 228 T N -0.650 113.830 114.554 -0.124 0.000 2.647 228 T HA 0.930 5.287 4.350 0.011 0.000 0.295 228 T C -0.332 174.326 174.700 -0.070 0.000 1.126 228 T CA -0.446 61.584 62.100 -0.116 0.000 1.040 228 T CB 2.154 70.990 68.868 -0.053 0.000 1.472 228 T HN 0.941 nan 8.240 nan 0.000 0.500 229 G N 0.344 109.113 108.800 -0.051 0.000 2.323 229 G HA2 0.491 4.458 3.960 0.011 0.000 0.291 229 G HA3 0.491 4.458 3.960 0.011 0.000 0.291 229 G C -0.491 174.399 174.900 -0.017 0.000 1.278 229 G CA -0.081 45.005 45.100 -0.023 0.000 0.860 229 G HN 1.161 nan 8.290 nan 0.000 0.504 230 T N -0.940 113.612 114.554 -0.004 0.000 2.813 230 T HA 0.349 4.705 4.350 0.011 0.000 0.297 230 T C 1.556 176.256 174.700 0.001 0.000 1.036 230 T CA 0.012 62.114 62.100 0.002 0.000 1.044 230 T CB 1.170 70.043 68.868 0.008 0.000 0.993 230 T HN 0.514 nan 8.240 nan 0.000 0.535 231 R N 1.177 121.683 120.500 0.010 0.000 2.133 231 R HA -0.144 4.202 4.340 0.011 0.000 0.247 231 R C 2.132 178.450 176.300 0.030 0.000 1.151 231 R CA 1.931 58.045 56.100 0.023 0.000 0.971 231 R CB -0.841 29.472 30.300 0.023 0.000 0.866 231 R HN 0.812 nan 8.270 nan 0.000 0.447 232 E N 0.410 120.623 120.200 0.022 0.000 2.016 232 E HA -0.122 4.235 4.350 0.011 0.000 0.190 232 E C 2.001 178.616 176.600 0.026 0.000 0.985 232 E CA 1.203 57.618 56.400 0.026 0.000 0.802 232 E CB -0.174 29.539 29.700 0.021 0.000 0.762 232 E HN 0.439 nan 8.360 nan 0.000 0.448 233 E N 0.441 120.653 120.200 0.020 0.000 2.070 233 E HA -0.212 4.145 4.350 0.011 0.000 0.197 233 E C 2.166 178.767 176.600 0.002 0.000 1.004 233 E CA 1.476 57.891 56.400 0.026 0.000 0.805 233 E CB -0.221 29.495 29.700 0.027 0.000 0.744 233 E HN 0.049 nan 8.360 nan 0.000 0.451 234 V N 1.486 121.376 119.914 -0.039 0.000 2.295 234 V HA -0.267 3.859 4.120 0.011 0.000 0.246 234 V C 2.057 178.085 176.094 -0.111 0.000 1.049 234 V CA 2.242 64.473 62.300 -0.115 0.000 1.024 234 V CB -0.504 31.221 31.823 -0.164 0.000 0.648 234 V HN 0.266 nan 8.190 nan 0.000 0.447 235 D N -0.917 119.483 120.400 -0.000 0.000 2.178 235 D HA -0.234 4.413 4.640 0.011 0.000 0.201 235 D C 2.219 178.554 176.300 0.058 0.000 0.980 235 D CA 1.370 55.432 54.000 0.103 0.000 0.842 235 D CB -0.012 40.871 40.800 0.138 0.000 0.948 235 D HN 0.537 nan 8.370 nan 0.000 0.472 236 Q N -0.289 119.536 119.800 0.041 0.000 2.049 236 Q HA -0.118 4.229 4.340 0.011 0.000 0.198 236 Q C 2.036 178.078 176.000 0.071 0.000 0.971 236 Q CA 1.420 57.256 55.803 0.055 0.000 0.833 236 Q CB 0.157 28.934 28.738 0.066 0.000 0.896 236 Q HN 0.245 nan 8.270 nan 0.000 0.434 237 V N 1.260 121.217 119.914 0.072 0.000 2.358 237 V HA -0.206 3.921 4.120 0.011 0.000 0.246 237 V C 2.471 178.589 176.094 0.041 0.000 1.047 237 V CA 1.644 64.020 62.300 0.127 0.000 1.035 237 V CB -1.282 30.562 31.823 0.036 0.000 0.658 237 V HN 0.482 nan 8.190 nan 0.000 0.452 238 A N 0.135 122.895 122.820 -0.100 0.000 1.933 238 A HA -0.212 4.115 4.320 0.011 0.000 0.218 238 A C 2.440 179.965 177.584 -0.099 0.000 1.175 238 A CA 1.821 53.710 52.037 -0.248 0.000 0.628 238 A CB -0.462 18.380 19.000 -0.263 0.000 0.814 238 A HN 0.511 nan 8.150 nan 0.000 0.444 239 R N -0.800 119.696 120.500 -0.006 0.000 2.073 239 R HA 0.006 4.353 4.340 0.011 0.000 0.229 239 R C 2.468 178.751 176.300 -0.027 0.000 1.120 239 R CA 1.092 57.193 56.100 0.003 0.000 0.967 239 R CB -0.381 29.932 30.300 0.022 0.000 0.862 239 R HN 0.497 nan 8.270 nan 0.000 0.436 240 A N 0.008 122.825 122.820 -0.005 0.000 1.969 240 A HA -0.126 4.200 4.320 0.011 0.000 0.218 240 A C 1.087 178.547 177.584 -0.206 0.000 1.169 240 A CA 1.007 53.007 52.037 -0.062 0.000 0.635 240 A CB -0.291 18.715 19.000 0.010 0.000 0.810 240 A HN 0.314 nan 8.150 nan 0.000 0.445 241 Y N -0.903 119.241 120.300 -0.260 0.000 2.537 241 Y HA 0.293 4.849 4.550 0.010 0.000 0.303 241 Y C 0.417 176.120 175.900 -0.328 0.000 1.176 241 Y CA -0.245 57.583 58.100 -0.455 0.000 1.273 241 Y CB -0.032 37.981 38.460 -0.744 0.000 1.110 241 Y HN 0.275 nan 8.280 nan 0.000 0.518 242 R N -0.653 119.779 120.500 -0.114 0.000 3.301 242 R HA -0.155 4.192 4.340 0.011 0.000 0.249 242 R C -1.246 175.030 176.300 -0.041 0.000 0.964 242 R CA 0.337 56.402 56.100 -0.058 0.000 0.653 242 R CB -2.432 27.835 30.300 -0.055 0.000 1.043 242 R HN 0.032 nan 8.270 nan 0.000 0.454 243 V N 1.348 121.189 119.914 -0.123 0.000 2.370 243 V HA 0.280 4.406 4.120 0.011 0.000 0.283 243 V C -0.146 175.983 176.094 0.059 0.000 1.023 243 V CA -0.864 61.349 62.300 -0.145 0.000 0.857 243 V CB 1.245 32.699 31.823 -0.616 0.000 0.985 243 V HN 0.259 nan 8.190 nan 0.000 0.443 244 Y N 7.344 127.674 120.300 0.050 0.000 2.313 244 Y HA 0.647 5.204 4.550 0.011 0.000 0.332 244 Y C -0.569 175.476 175.900 0.241 0.000 1.071 244 Y CA -0.922 57.242 58.100 0.107 0.000 1.169 244 Y CB 1.045 39.528 38.460 0.039 0.000 1.192 244 Y HN 0.681 nan 8.280 nan 0.000 0.487 245 Y N 2.439 122.259 120.300 -0.799 0.000 2.479 245 Y HA 0.655 5.212 4.550 0.011 0.000 0.338 245 Y C -1.445 174.066 175.900 -0.647 0.000 1.055 245 Y CA -1.063 56.725 58.100 -0.521 0.000 1.023 245 Y CB 1.525 39.851 38.460 -0.223 0.000 1.287 245 Y HN 0.540 nan 8.280 nan 0.000 0.447 246 S N 5.221 120.628 115.700 -0.489 0.000 2.720 246 S HA 0.502 4.978 4.470 0.011 0.000 0.278 246 S C -3.212 171.301 174.600 -0.146 0.000 1.172 246 S CA -1.450 56.516 58.200 -0.389 0.000 1.019 246 S CB 1.612 64.650 63.200 -0.271 0.000 1.049 246 S HN 0.588 nan 8.310 nan 0.000 0.483 247 P HA 0.223 nan 4.420 nan 0.000 0.271 247 P C 0.701 177.962 177.300 -0.065 0.000 1.233 247 P CA 0.154 63.214 63.100 -0.066 0.000 0.764 247 P CB 0.331 31.951 31.700 -0.134 0.000 0.825 248 G N 5.413 114.228 108.800 0.024 0.000 2.631 248 G HA2 0.239 4.206 3.960 0.011 0.000 0.271 248 G HA3 0.239 4.206 3.960 0.011 0.000 0.271 248 G C -2.143 172.744 174.900 -0.023 0.000 1.302 248 G CA -0.971 44.146 45.100 0.028 0.000 1.002 248 G HN 0.438 nan 8.290 nan 0.000 0.519 249 P HA 0.215 nan 4.420 nan 0.000 0.282 249 P C -0.632 176.669 177.300 0.002 0.000 1.262 249 P CA -0.413 62.671 63.100 -0.026 0.000 0.773 249 P CB 1.144 32.840 31.700 -0.006 0.000 0.879 250 K N 3.627 123.996 120.400 -0.051 0.000 2.401 250 K HA 0.115 4.442 4.320 0.011 0.000 0.278 250 K C 0.691 177.307 176.600 0.027 0.000 1.018 250 K CA 0.237 56.522 56.287 -0.002 0.000 0.981 250 K CB 0.634 33.090 32.500 -0.075 0.000 0.933 250 K HN 0.563 nan 8.250 nan 0.000 0.477 251 D N 0.887 121.323 120.400 0.060 0.000 2.487 251 D HA 0.107 4.754 4.640 0.011 0.000 0.262 251 D C -0.402 175.921 176.300 0.038 0.000 1.130 251 D CA -0.711 53.315 54.000 0.044 0.000 1.038 251 D CB 0.881 41.712 40.800 0.052 0.000 1.142 251 D HN 0.329 nan 8.370 nan 0.000 0.575 252 E N -0.138 120.080 120.200 0.030 0.000 2.778 252 E HA 0.032 4.389 4.350 0.011 0.000 0.318 252 E C -0.593 176.026 176.600 0.031 0.000 1.309 252 E CA 0.299 56.715 56.400 0.026 0.000 1.419 252 E CB -0.121 29.592 29.700 0.020 0.000 1.150 252 E HN 0.298 nan 8.360 nan 0.000 0.492 253 D N 0.536 120.959 120.400 0.039 0.000 2.788 253 D HA -0.061 4.586 4.640 0.011 0.000 0.447 253 D C -0.090 176.242 176.300 0.053 0.000 1.215 253 D CA -0.041 53.984 54.000 0.043 0.000 1.028 253 D CB 0.296 41.123 40.800 0.045 0.000 1.694 253 D HN 0.201 nan 8.370 nan 0.000 0.352 254 E N 1.007 121.243 120.200 0.060 0.000 2.883 254 E HA -0.186 4.170 4.350 0.011 0.000 0.271 254 E C -0.636 176.049 176.600 0.142 0.000 1.049 254 E CA 1.081 57.532 56.400 0.086 0.000 0.817 254 E CB -0.542 29.196 29.700 0.063 0.000 1.407 254 E HN 0.380 nan 8.360 nan 0.000 0.434 255 D N -0.501 119.972 120.400 0.123 0.000 2.277 255 D HA 0.596 5.243 4.640 0.011 0.000 0.250 255 D C 0.037 176.464 176.300 0.213 0.000 1.032 255 D CA 0.009 54.057 54.000 0.080 0.000 0.947 255 D CB 0.805 41.633 40.800 0.045 0.000 1.159 255 D HN 0.150 nan 8.370 nan 0.000 0.460 256 Y N -1.819 118.462 120.300 -0.032 0.000 2.598 256 Y HA 0.369 4.926 4.550 0.011 0.000 0.333 256 Y C -1.550 174.336 175.900 -0.023 0.000 1.196 256 Y CA -1.332 56.751 58.100 -0.029 0.000 1.145 256 Y CB 0.065 38.485 38.460 -0.066 0.000 1.349 256 Y HN 0.317 nan 8.280 nan 0.000 0.469 257 I N 0.703 121.336 120.570 0.105 0.000 2.607 257 I HA 0.862 5.039 4.170 0.011 0.000 0.305 257 I C -0.969 175.101 176.117 -0.079 0.000 0.995 257 I CA -1.472 59.849 61.300 0.035 0.000 1.148 257 I CB 1.876 40.012 38.000 0.227 0.000 1.323 257 I HN 0.463 nan 8.210 nan 0.000 0.461 258 V N 3.526 123.135 119.914 -0.508 0.000 2.394 258 V HA 0.245 4.372 4.120 0.011 0.000 0.282 258 V C -0.329 175.801 176.094 0.059 0.000 1.031 258 V CA -0.491 61.633 62.300 -0.293 0.000 0.881 258 V CB 1.183 32.674 31.823 -0.553 0.000 0.982 258 V HN 0.685 nan 8.190 nan 0.000 0.451 259 D N 4.567 125.022 120.400 0.093 0.000 2.295 259 D HA 0.465 5.112 4.640 0.011 0.000 0.248 259 D C -0.382 176.038 176.300 0.199 0.000 1.154 259 D CA 0.154 54.235 54.000 0.136 0.000 0.857 259 D CB 1.164 42.049 40.800 0.143 0.000 1.117 259 D HN 0.929 nan 8.370 nan 0.000 0.468 260 H N -2.673 116.527 119.070 0.217 0.000 3.037 260 H HA 0.355 4.918 4.556 0.011 0.000 0.355 260 H C -0.742 174.731 175.328 0.241 0.000 1.263 260 H CA -1.065 55.115 56.048 0.220 0.000 1.129 260 H CB 0.430 30.303 29.762 0.185 0.000 1.861 260 H HN 0.057 nan 8.280 nan 0.000 0.546 261 T N 0.867 115.627 114.554 0.343 0.000 2.817 261 T HA 0.285 4.642 4.350 0.011 0.000 0.295 261 T C 0.284 175.171 174.700 0.311 0.000 0.958 261 T CA -0.498 61.743 62.100 0.235 0.000 1.157 261 T CB -0.365 68.612 68.868 0.182 0.000 0.898 261 T HN 0.421 nan 8.240 nan 0.000 0.536 262 I N 4.817 125.526 120.570 0.231 0.000 2.311 262 I HA 0.420 4.597 4.170 0.011 0.000 0.297 262 I C 0.223 176.542 176.117 0.336 0.000 1.131 262 I CA 0.069 61.582 61.300 0.354 0.000 1.289 262 I CB -0.445 37.724 38.000 0.281 0.000 1.446 262 I HN 0.719 nan 8.210 nan 0.000 0.524 266 L N 5.138 126.528 121.223 0.279 0.000 2.295 266 L HA 0.672 5.019 4.340 0.011 0.000 0.281 266 L C -1.552 175.342 176.870 0.039 0.000 1.018 266 L CA -0.458 54.483 54.840 0.169 0.000 0.841 266 L CB 0.334 42.463 42.059 0.117 0.000 1.218 266 L HN 0.400 nan 8.230 nan 0.000 0.424 267 I N 4.330 124.955 120.570 0.092 0.000 2.359 267 I HA 0.484 4.661 4.170 0.011 0.000 0.294 267 I C 1.019 177.011 176.117 -0.208 0.000 0.987 267 I CA -0.357 60.946 61.300 0.005 0.000 1.225 267 I CB 1.102 39.173 38.000 0.120 0.000 1.366 267 I HN 0.667 nan 8.210 nan 0.000 0.466 268 G N 6.419 114.979 108.800 -0.399 0.000 2.562 268 G HA2 0.409 4.376 3.960 0.011 0.000 0.275 268 G HA3 0.409 4.376 3.960 0.011 0.000 0.275 268 G C -1.486 172.981 174.900 -0.723 0.000 1.196 268 G CA -0.901 43.669 45.100 -0.884 0.000 0.908 268 G HN 0.470 nan 8.290 nan 0.000 0.524 269 P HA -0.134 nan 4.420 nan 0.000 0.218 269 P C 0.921 178.105 177.300 -0.193 0.000 1.148 269 P CA 1.495 64.322 63.100 -0.456 0.000 0.822 269 P CB 0.117 31.602 31.700 -0.359 0.000 0.784 270 D N -1.293 118.997 120.400 -0.184 0.000 2.363 270 D HA -0.013 4.634 4.640 0.011 0.000 0.220 270 D C 1.412 177.675 176.300 -0.061 0.000 0.994 270 D CA 0.978 54.938 54.000 -0.067 0.000 0.890 270 D CB -0.742 40.042 40.800 -0.025 0.000 0.906 270 D HN 0.296 nan 8.370 nan 0.000 0.530 271 G N 0.949 109.693 108.800 -0.094 0.000 2.157 271 G HA2 -0.277 3.690 3.960 0.011 0.000 0.239 271 G HA3 -0.277 3.690 3.960 0.011 0.000 0.239 271 G C -0.049 174.840 174.900 -0.020 0.000 0.982 271 G CA 0.169 45.249 45.100 -0.034 0.000 0.650 271 G HN 0.535 nan 8.290 nan 0.000 0.527 272 E N -0.336 119.830 120.200 -0.057 0.000 2.283 272 E HA 0.537 4.894 4.350 0.011 0.000 0.271 272 E C -0.261 176.344 176.600 0.009 0.000 1.031 272 E CA -1.075 55.320 56.400 -0.008 0.000 0.868 272 E CB 0.609 30.299 29.700 -0.016 0.000 1.094 272 E HN 0.250 nan 8.360 nan 0.000 0.401 273 F N 4.526 124.449 119.950 -0.045 0.000 2.504 273 F HA 0.141 4.677 4.527 0.015 0.000 0.369 273 F C 0.020 175.793 175.800 -0.044 0.000 1.082 273 F CA 0.084 58.083 58.000 -0.002 0.000 1.216 273 F CB 0.379 39.394 39.000 0.025 0.000 1.108 273 F HN 0.479 nan 8.300 nan 0.000 0.554 274 L N 3.315 124.008 121.223 -0.883 0.000 2.467 274 L HA 0.299 4.646 4.340 0.011 0.000 0.213 274 L C -0.001 176.189 176.870 -1.133 0.000 1.053 274 L CA 0.263 54.588 54.840 -0.859 0.000 0.847 274 L CB 0.108 41.722 42.059 -0.742 0.000 1.075 274 L HN 0.609 nan 8.230 nan 0.000 0.479 275 D N -2.467 117.123 120.400 -1.350 0.000 2.764 275 D HA 0.274 4.921 4.640 0.011 0.000 0.293 275 D C -1.899 173.912 176.300 -0.815 0.000 1.287 275 D CA -0.245 53.148 54.000 -1.012 0.000 0.768 275 D CB 2.030 42.409 40.800 -0.703 0.000 1.288 275 D HN -0.154 nan 8.370 nan 0.000 0.426 276 Y N -0.907 118.884 120.300 -0.848 0.000 2.544 276 Y HA 0.768 5.326 4.550 0.014 0.000 0.342 276 Y C -1.940 173.411 175.900 -0.916 0.000 1.062 276 Y CA -1.248 56.397 58.100 -0.759 0.000 1.023 276 Y CB 0.767 38.930 38.460 -0.494 0.000 1.308 276 Y HN 0.149 nan 8.280 nan 0.000 0.457 277 F N 1.187 121.295 119.950 0.265 0.000 2.576 277 F HA 0.834 5.365 4.527 0.008 0.000 0.313 277 F C 0.649 176.587 175.800 0.229 0.000 1.078 277 F CA -0.996 57.122 58.000 0.197 0.000 0.921 277 F CB 2.215 41.280 39.000 0.109 0.000 1.232 277 F HN 0.919 nan 8.300 nan 0.000 0.459 278 G N 0.160 109.181 108.800 0.368 0.000 2.537 278 G HA2 0.385 4.352 3.960 0.011 0.000 0.297 278 G HA3 0.385 4.352 3.960 0.011 0.000 0.297 278 G C 0.263 175.290 174.900 0.211 0.000 1.310 278 G CA -0.569 44.688 45.100 0.262 0.000 1.027 278 G HN 0.788 nan 8.290 nan 0.000 0.505 279 Q N -1.202 118.696 119.800 0.163 0.000 2.378 279 Q HA -0.038 4.308 4.340 0.011 0.000 0.205 279 Q C 1.140 177.190 176.000 0.083 0.000 0.954 279 Q CA 1.337 57.209 55.803 0.114 0.000 0.901 279 Q CB -0.228 28.573 28.738 0.105 0.000 0.981 279 Q HN 0.533 nan 8.270 nan 0.000 0.483 280 N N 0.265 119.020 118.700 0.092 0.000 2.461 280 N HA 0.035 4.782 4.740 0.011 0.000 0.188 280 N C -0.369 175.181 175.510 0.066 0.000 1.134 280 N CA 0.155 53.246 53.050 0.069 0.000 0.878 280 N CB 0.298 38.827 38.487 0.069 0.000 0.972 280 N HN -0.028 nan 8.380 nan 0.000 0.456 281 K N 1.597 122.046 120.400 0.081 0.000 2.227 281 K HA 0.240 4.567 4.320 0.011 0.000 0.280 281 K C 0.281 176.885 176.600 0.007 0.000 1.041 281 K CA -0.282 56.042 56.287 0.061 0.000 0.905 281 K CB 1.338 33.905 32.500 0.112 0.000 1.068 281 K HN 0.224 nan 8.250 nan 0.000 0.470 282 R N 1.698 122.190 120.500 -0.012 0.000 2.615 282 R HA 0.044 4.390 4.340 0.011 0.000 0.270 282 R C 1.481 177.739 176.300 -0.071 0.000 1.081 282 R CA -0.427 55.653 56.100 -0.033 0.000 1.154 282 R CB 0.581 30.865 30.300 -0.026 0.000 1.063 282 R HN 0.499 nan 8.270 nan 0.000 0.519 283 K N 1.799 122.157 120.400 -0.069 0.000 2.160 283 K HA -0.156 4.171 4.320 0.011 0.000 0.206 283 K C 1.551 178.091 176.600 -0.099 0.000 1.047 283 K CA 2.125 58.358 56.287 -0.090 0.000 0.930 283 K CB -0.418 32.042 32.500 -0.067 0.000 0.720 283 K HN 0.804 nan 8.250 nan 0.000 0.450 284 G N 0.841 109.596 108.800 -0.075 0.000 2.408 284 G HA2 -0.183 3.784 3.960 0.011 0.000 0.215 284 G HA3 -0.183 3.784 3.960 0.011 0.000 0.215 284 G C 1.286 176.139 174.900 -0.078 0.000 1.156 284 G CA 0.421 45.480 45.100 -0.068 0.000 0.793 284 G HN 0.470 nan 8.290 nan 0.000 0.535 285 E N 0.281 120.434 120.200 -0.078 0.000 2.028 285 E HA -0.061 4.296 4.350 0.011 0.000 0.191 285 E C 2.482 178.998 176.600 -0.140 0.000 0.988 285 E CA 0.707 57.066 56.400 -0.069 0.000 0.799 285 E CB -0.178 29.502 29.700 -0.033 0.000 0.755 285 E HN 0.436 nan 8.360 nan 0.000 0.447 286 I N 1.608 122.011 120.570 -0.278 0.000 2.118 286 I HA -0.327 3.849 4.170 0.011 0.000 0.241 286 I C 2.651 178.550 176.117 -0.363 0.000 1.070 286 I CA 1.201 62.136 61.300 -0.608 0.000 1.327 286 I CB -0.462 37.111 38.000 -0.712 0.000 1.034 286 I HN 0.095 nan 8.210 nan 0.000 0.405 287 A N 0.711 123.400 122.820 -0.218 0.000 1.917 287 A HA -0.233 4.094 4.320 0.011 0.000 0.219 287 A C 2.504 180.035 177.584 -0.088 0.000 1.182 287 A CA 2.233 54.190 52.037 -0.134 0.000 0.633 287 A CB -0.933 18.007 19.000 -0.101 0.000 0.819 287 A HN 0.478 nan 8.150 nan 0.000 0.448 288 A N -1.363 121.413 122.820 -0.074 0.000 1.968 288 A HA 0.012 4.339 4.320 0.011 0.000 0.217 288 A C 2.411 179.989 177.584 -0.010 0.000 1.169 288 A CA 1.870 53.883 52.037 -0.041 0.000 0.638 288 A CB -0.728 18.251 19.000 -0.034 0.000 0.812 288 A HN 0.527 nan 8.150 nan 0.000 0.446 289 S N -0.373 115.337 115.700 0.017 0.000 2.368 289 S HA -0.067 4.410 4.470 0.011 0.000 0.224 289 S C 1.845 176.577 174.600 0.219 0.000 1.029 289 S CA 1.292 59.570 58.200 0.130 0.000 0.988 289 S CB -0.430 62.941 63.200 0.284 0.000 0.838 289 S HN 0.509 nan 8.310 nan 0.000 0.462 290 I N 1.455 122.129 120.570 0.172 0.000 2.439 290 I HA -0.072 4.105 4.170 0.011 0.000 0.251 290 I C 2.587 178.745 176.117 0.067 0.000 1.139 290 I CA 0.943 62.364 61.300 0.202 0.000 1.438 290 I CB -0.385 37.671 38.000 0.094 0.000 1.085 290 I HN 0.338 nan 8.210 nan 0.000 0.427 291 A N 0.128 122.944 122.820 -0.007 0.000 2.121 291 A HA -0.127 4.200 4.320 0.011 0.000 0.218 291 A C 2.268 179.831 177.584 -0.035 0.000 1.154 291 A CA 1.845 53.849 52.037 -0.054 0.000 0.679 291 A CB -0.729 18.238 19.000 -0.055 0.000 0.795 291 A HN 0.368 nan 8.150 nan 0.000 0.458 292 T N -0.679 113.861 114.554 -0.024 0.000 2.976 292 T HA 0.056 4.413 4.350 0.011 0.000 0.257 292 T C 1.000 175.662 174.700 -0.062 0.000 1.051 292 T CA 0.290 62.347 62.100 -0.072 0.000 1.141 292 T CB -0.248 68.536 68.868 -0.141 0.000 0.881 292 T HN 0.552 nan 8.240 nan 0.000 0.461 296 P HA -0.027 nan 4.420 nan 0.000 0.242 296 P C -0.462 176.952 177.300 0.189 0.000 1.198 296 P CA 1.151 64.374 63.100 0.206 0.000 0.756 296 P CB 0.071 31.908 31.700 0.227 0.000 0.911 297 Y N 0.000 120.357 120.300 0.095 0.000 2.660 297 Y HA 0.000 4.555 4.550 0.008 0.000 0.201 297 Y CA 0.000 58.163 58.100 0.104 0.000 1.940 297 Y CB 0.000 38.580 38.460 0.200 0.000 1.050 297 Y HN 0.000 nan 8.280 nan 0.000 0.758