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 2q60_1_C DATA FIRST_RESID 105 DATA SEQUENCE NDDMPVDKIL EAELISDPXX XXXXXXXXXX XXXXXXXNIC KAADRQLVTL DATA SEQUENCE VEWAKRIPHF SSLPLEDQVI LLRAGWNELL IASFSHRSID VKDSILLASG DATA SEQUENCE LHVHRHSAHQ AGVGPIFDRV LTELVSKMRD MMMDKTELGC LRAVVLFNPD DATA SEQUENCE VKNPSDSAHI ESLREKVYAS LEAYCRSKYP DQPGRFAKLL LRLPALRSIG DATA SEQUENCE LKCLEHLFFF KLIGDTPIDK FL 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 105 N HA 0.000 nan 4.740 nan 0.000 0.220 105 N C 0.000 175.496 175.510 -0.024 0.000 1.280 105 N CA 0.000 53.025 53.050 -0.041 0.000 0.885 105 N CB 0.000 38.456 38.487 -0.052 0.000 1.341 106 D N -0.161 120.227 120.400 -0.019 0.000 2.305 106 D HA 0.042 4.559 4.640 -0.205 0.000 0.206 106 D C -0.175 176.136 176.300 0.017 0.000 0.974 106 D CA 0.926 54.926 54.000 -0.000 0.000 0.871 106 D CB -0.182 40.619 40.800 0.002 0.000 0.947 106 D HN 0.582 nan 8.370 nan 0.000 0.516 107 D N -0.322 120.079 120.400 0.002 0.000 2.559 107 D HA 0.191 4.708 4.640 -0.205 0.000 0.234 107 D C 0.164 176.436 176.300 -0.047 0.000 1.226 107 D CA -0.419 53.609 54.000 0.046 0.000 0.830 107 D CB 0.167 40.983 40.800 0.027 0.000 1.028 107 D HN -0.075 nan 8.370 nan 0.000 0.492 108 M N 1.164 120.744 119.600 -0.032 0.000 4.182 108 M HA 0.236 4.593 4.480 -0.205 0.000 0.491 108 M C -3.040 173.253 176.300 -0.011 0.000 2.033 108 M CA -1.320 53.957 55.300 -0.038 0.000 0.520 108 M CB 1.429 33.961 32.600 -0.115 0.000 2.124 108 M HN -0.263 nan 8.290 nan 0.000 0.543 109 P HA 0.209 nan 4.420 nan 0.000 0.275 109 P C 0.672 177.971 177.300 -0.002 0.000 1.228 109 P CA -0.245 62.860 63.100 0.009 0.000 0.786 109 P CB 1.290 32.999 31.700 0.016 0.000 0.927 110 V N 1.542 121.457 119.914 0.002 0.000 2.871 110 V HA -0.150 3.847 4.120 -0.205 0.000 0.256 110 V C 2.073 178.147 176.094 -0.033 0.000 1.082 110 V CA 2.119 64.400 62.300 -0.031 0.000 1.105 110 V CB -1.287 30.523 31.823 -0.022 0.000 0.713 110 V HN 0.588 nan 8.190 nan 0.000 0.473 111 D N 0.663 121.062 120.400 -0.002 0.000 2.149 111 D HA -0.173 4.344 4.640 -0.205 0.000 0.201 111 D C 1.883 178.176 176.300 -0.011 0.000 0.972 111 D CA 1.124 55.126 54.000 0.002 0.000 0.835 111 D CB -0.300 40.510 40.800 0.016 0.000 0.966 111 D HN 0.325 nan 8.370 nan 0.000 0.476 112 K N 0.115 120.505 120.400 -0.017 0.000 2.097 112 K HA 0.031 4.228 4.320 -0.205 0.000 0.205 112 K C 2.416 178.978 176.600 -0.065 0.000 1.050 112 K CA 0.747 57.015 56.287 -0.033 0.000 0.938 112 K CB -0.037 32.448 32.500 -0.025 0.000 0.718 112 K HN 0.206 nan 8.250 nan 0.000 0.442 113 I N 1.428 121.957 120.570 -0.068 0.000 2.179 113 I HA -0.278 3.769 4.170 -0.205 0.000 0.242 113 I C 2.377 178.468 176.117 -0.042 0.000 1.088 113 I CA 0.822 62.067 61.300 -0.092 0.000 1.357 113 I CB -0.220 37.739 38.000 -0.068 0.000 1.051 113 I HN 0.197 nan 8.210 nan 0.000 0.409 114 L N 0.945 122.147 121.223 -0.035 0.000 2.083 114 L HA -0.237 3.981 4.340 -0.205 0.000 0.209 114 L C 2.377 179.254 176.870 0.012 0.000 1.083 114 L CA 2.028 56.859 54.840 -0.015 0.000 0.752 114 L CB -0.726 41.317 42.059 -0.027 0.000 0.899 114 L HN 0.411 nan 8.230 nan 0.000 0.433 115 E N -0.293 119.907 120.200 -0.000 0.000 2.072 115 E HA -0.187 4.040 4.350 -0.205 0.000 0.191 115 E C 2.117 178.728 176.600 0.018 0.000 0.985 115 E CA 1.096 57.501 56.400 0.008 0.000 0.801 115 E CB 0.103 29.801 29.700 -0.004 0.000 0.750 115 E HN 0.576 nan 8.360 nan 0.000 0.452 116 A N 1.210 124.016 122.820 -0.024 0.000 1.883 116 A HA -0.251 3.946 4.320 -0.205 0.000 0.217 116 A C 2.035 179.743 177.584 0.207 0.000 1.186 116 A CA 1.959 53.969 52.037 -0.045 0.000 0.624 116 A CB -0.642 18.136 19.000 -0.370 0.000 0.822 116 A HN 0.283 nan 8.150 nan 0.000 0.444 117 E N -0.830 119.530 120.200 0.267 0.000 2.153 117 E HA -0.131 4.096 4.350 -0.205 0.000 0.194 117 E C 1.691 178.373 176.600 0.136 0.000 0.988 117 E CA 0.830 57.416 56.400 0.311 0.000 0.811 117 E CB -0.215 29.598 29.700 0.189 0.000 0.746 117 E HN 0.386 nan 8.360 nan 0.000 0.466 118 L N -0.058 121.221 121.223 0.094 0.000 2.131 118 L HA 0.073 4.290 4.340 -0.205 0.000 0.206 118 L C 2.001 178.910 176.870 0.065 0.000 1.087 118 L CA 1.206 56.082 54.840 0.061 0.000 0.767 118 L CB -0.403 41.684 42.059 0.045 0.000 0.917 118 L HN 0.237 nan 8.230 nan 0.000 0.441 119 I N -0.948 119.669 120.570 0.078 0.000 2.252 119 I HA -0.188 3.859 4.170 -0.205 0.000 0.245 119 I C 1.051 177.217 176.117 0.082 0.000 1.102 119 I CA 0.611 61.953 61.300 0.071 0.000 1.385 119 I CB -0.368 37.671 38.000 0.065 0.000 1.064 119 I HN 0.255 nan 8.210 nan 0.000 0.414 120 S N 1.439 117.212 115.700 0.121 0.000 2.465 120 S HA 0.151 4.498 4.470 -0.205 0.000 0.280 120 S C 0.052 174.675 174.600 0.039 0.000 1.232 120 S CA -0.486 57.768 58.200 0.090 0.000 1.066 120 S CB 0.725 63.993 63.200 0.114 0.000 0.929 120 S HN 0.448 nan 8.310 nan 0.000 0.494 121 D N 1.781 122.199 120.400 0.031 0.000 3.729 121 D HA -0.089 4.428 4.640 -0.205 0.000 0.242 121 D C -2.263 174.057 176.300 0.034 0.000 1.091 121 D CA 0.050 54.066 54.000 0.026 0.000 1.096 121 D CB -0.800 40.006 40.800 0.010 0.000 0.901 121 D HN 0.499 nan 8.370 nan 0.000 0.416 143 I N 1.002 121.548 120.570 -0.040 0.000 2.571 143 I HA 0.292 4.339 4.170 -0.205 0.000 0.282 143 I C 0.646 176.750 176.117 -0.021 0.000 1.085 143 I CA -0.187 61.096 61.300 -0.029 0.000 1.677 143 I CB -1.532 36.450 38.000 -0.030 0.000 1.460 143 I HN 0.425 nan 8.210 nan 0.000 0.693 144 C N 3.456 122.747 119.300 -0.015 0.000 3.089 144 C HA 0.276 4.613 4.460 -0.205 0.000 0.548 144 C C 1.621 176.626 174.990 0.025 0.000 1.205 144 C CA -0.509 58.507 59.018 -0.003 0.000 1.398 144 C CB -1.662 26.081 27.740 0.004 0.000 1.764 144 C HN 0.725 nan 8.230 nan 0.000 0.638 145 K N 0.698 121.109 120.400 0.017 0.000 2.469 145 K HA 0.146 4.343 4.320 -0.205 0.000 0.201 145 K C 1.622 178.245 176.600 0.039 0.000 1.028 145 K CA 0.026 56.333 56.287 0.032 0.000 1.170 145 K CB -0.053 32.458 32.500 0.018 0.000 0.874 145 K HN 0.570 nan 8.250 nan 0.000 0.507 146 A N 1.013 123.851 122.820 0.030 0.000 2.067 146 A HA -0.020 4.177 4.320 -0.205 0.000 0.219 146 A C 2.237 179.874 177.584 0.089 0.000 1.158 146 A CA 1.518 53.577 52.037 0.037 0.000 0.661 146 A CB -0.209 18.791 19.000 0.000 0.000 0.801 146 A HN 0.277 nan 8.150 nan 0.000 0.452 147 A N -0.283 122.608 122.820 0.118 0.000 2.067 147 A HA -0.133 4.064 4.320 -0.205 0.000 0.219 147 A C 1.802 179.494 177.584 0.180 0.000 1.158 147 A CA 1.906 54.091 52.037 0.247 0.000 0.661 147 A CB -0.390 18.817 19.000 0.344 0.000 0.801 147 A HN 0.475 nan 8.150 nan 0.000 0.452 148 D N -0.624 119.841 120.400 0.108 0.000 2.213 148 D HA 0.012 4.529 4.640 -0.205 0.000 0.205 148 D C 2.099 178.436 176.300 0.061 0.000 0.961 148 D CA 1.341 55.381 54.000 0.067 0.000 0.853 148 D CB -0.096 40.731 40.800 0.045 0.000 0.967 148 D HN 0.329 nan 8.370 nan 0.000 0.496 149 R N -0.196 120.345 120.500 0.067 0.000 2.328 149 R HA 0.142 4.359 4.340 -0.205 0.000 0.200 149 R C 1.800 178.143 176.300 0.073 0.000 0.983 149 R CA 0.831 56.966 56.100 0.060 0.000 1.062 149 R CB -0.959 29.371 30.300 0.050 0.000 0.956 149 R HN 0.195 nan 8.270 nan 0.000 0.479 150 Q N -2.494 117.363 119.800 0.095 0.000 2.384 150 Q HA 0.284 4.501 4.340 -0.205 0.000 0.264 150 Q C 2.859 178.882 176.000 0.039 0.000 0.825 150 Q CA 0.693 56.550 55.803 0.089 0.000 0.984 150 Q CB 0.214 29.061 28.738 0.182 0.000 1.183 150 Q HN 0.701 nan 8.270 nan 0.000 0.537 151 L N -0.155 121.089 121.223 0.035 0.000 2.141 151 L HA 0.149 4.366 4.340 -0.205 0.000 0.209 151 L C 2.401 179.278 176.870 0.012 0.000 1.094 151 L CA 2.331 57.165 54.840 -0.011 0.000 0.763 151 L CB -1.489 40.547 42.059 -0.038 0.000 0.908 151 L HN 0.342 nan 8.230 nan 0.000 0.437 152 V N -0.821 119.110 119.914 0.030 0.000 2.379 152 V HA -0.247 3.750 4.120 -0.205 0.000 0.245 152 V C 2.789 178.914 176.094 0.053 0.000 1.044 152 V CA 2.861 65.184 62.300 0.039 0.000 1.036 152 V CB -0.263 31.582 31.823 0.038 0.000 0.664 152 V HN 0.722 nan 8.190 nan 0.000 0.453 153 T N 0.507 115.091 114.554 0.050 0.000 2.788 153 T HA -0.167 4.060 4.350 -0.205 0.000 0.268 153 T C 1.818 176.569 174.700 0.086 0.000 1.044 153 T CA 1.955 64.092 62.100 0.062 0.000 1.139 153 T CB -0.309 68.582 68.868 0.038 0.000 0.867 153 T HN 0.428 nan 8.240 nan 0.000 0.454 154 L N 0.826 122.076 121.223 0.046 0.000 2.093 154 L HA -0.073 4.144 4.340 -0.205 0.000 0.208 154 L C 2.383 179.332 176.870 0.131 0.000 1.085 154 L CA 1.064 55.936 54.840 0.053 0.000 0.755 154 L CB -0.176 41.878 42.059 -0.008 0.000 0.904 154 L HN 0.124 nan 8.230 nan 0.000 0.435 155 V N -0.596 119.376 119.914 0.097 0.000 2.453 155 V HA -0.175 3.822 4.120 -0.205 0.000 0.247 155 V C 2.459 178.621 176.094 0.112 0.000 1.048 155 V CA 1.331 63.695 62.300 0.108 0.000 1.049 155 V CB -0.466 31.415 31.823 0.096 0.000 0.672 155 V HN 0.411 nan 8.190 nan 0.000 0.457 156 E N -0.793 119.471 120.200 0.107 0.000 2.077 156 E HA -0.276 3.951 4.350 -0.205 0.000 0.193 156 E C 1.859 178.517 176.600 0.097 0.000 0.989 156 E CA 1.742 58.199 56.400 0.095 0.000 0.800 156 E CB -0.307 29.446 29.700 0.089 0.000 0.746 156 E HN 0.804 nan 8.360 nan 0.000 0.452 157 W N 1.660 122.921 121.300 -0.065 0.000 2.355 157 W HA -0.192 4.342 4.660 -0.210 0.000 0.309 157 W C 2.460 178.871 176.519 -0.180 0.000 1.206 157 W CA 2.522 59.804 57.345 -0.105 0.000 1.284 157 W CB -0.403 28.985 29.460 -0.119 0.000 1.145 157 W HN 0.059 nan 8.180 nan 0.000 0.502 158 A N 0.587 123.339 122.820 -0.113 0.000 1.908 158 A HA -0.253 3.944 4.320 -0.205 0.000 0.218 158 A C 1.961 179.205 177.584 -0.567 0.000 1.181 158 A CA 2.146 53.765 52.037 -0.697 0.000 0.627 158 A CB -0.848 17.649 19.000 -0.839 0.000 0.818 158 A HN 0.392 nan 8.150 nan 0.000 0.445 159 K N -0.786 119.581 120.400 -0.055 0.000 2.209 159 K HA -0.114 4.083 4.320 -0.205 0.000 0.204 159 K C 2.191 178.801 176.600 0.016 0.000 1.048 159 K CA 1.333 57.725 56.287 0.175 0.000 0.940 159 K CB -0.150 32.436 32.500 0.144 0.000 0.729 159 K HN 0.419 nan 8.250 nan 0.000 0.451 160 R N 0.307 120.718 120.500 -0.148 0.000 2.153 160 R HA 0.023 4.240 4.340 -0.205 0.000 0.218 160 R C 0.328 176.487 176.300 -0.235 0.000 1.072 160 R CA 0.203 56.197 56.100 -0.177 0.000 0.990 160 R CB -0.086 30.092 30.300 -0.205 0.000 0.889 160 R HN 0.018 nan 8.270 nan 0.000 0.452 161 I N 2.964 123.287 120.570 -0.410 0.000 2.662 161 I HA 0.010 4.057 4.170 -0.205 0.000 0.285 161 I C -2.074 174.051 176.117 0.014 0.000 1.161 161 I CA -2.318 58.785 61.300 -0.329 0.000 1.415 161 I CB 0.345 37.971 38.000 -0.624 0.000 1.385 161 I HN -0.168 nan 8.210 nan 0.000 0.552 162 P HA -0.054 nan 4.420 nan 0.000 0.263 162 P C -0.225 177.319 177.300 0.406 0.000 1.175 162 P CA 0.672 63.904 63.100 0.219 0.000 0.761 162 P CB 0.135 31.994 31.700 0.266 0.000 0.794 163 H N -0.791 118.339 119.070 0.100 0.000 3.395 163 H HA -0.220 4.213 4.556 -0.205 0.000 0.222 163 H C 0.733 176.172 175.328 0.185 0.000 1.099 163 H CA 1.088 57.189 56.048 0.089 0.000 1.182 163 H CB -2.505 27.238 29.762 -0.032 0.000 1.188 163 H HN 0.437 nan 8.280 nan 0.000 0.317 164 F N 0.677 120.764 119.950 0.229 0.000 2.187 164 F HA 0.001 4.405 4.527 -0.205 0.000 0.295 164 F C 2.158 178.028 175.800 0.117 0.000 1.091 164 F CA 1.535 59.672 58.000 0.229 0.000 1.308 164 F CB -0.030 39.036 39.000 0.111 0.000 1.030 164 F HN 0.097 nan 8.300 nan 0.000 0.487 165 S N 0.012 115.743 115.700 0.050 0.000 2.368 165 S HA -0.066 4.281 4.470 -0.205 0.000 0.224 165 S C 1.704 176.256 174.600 -0.080 0.000 1.029 165 S CA 0.975 59.135 58.200 -0.066 0.000 0.988 165 S CB -1.056 62.153 63.200 0.015 0.000 0.838 165 S HN 0.488 nan 8.310 nan 0.000 0.462 166 S N 1.269 116.953 115.700 -0.026 0.000 4.117 166 S HA 0.524 4.871 4.470 -0.205 0.000 0.191 166 S C -0.273 174.356 174.600 0.048 0.000 1.308 166 S CA 0.056 58.251 58.200 -0.008 0.000 0.906 166 S CB -0.606 nan 63.200 nan 0.000 1.565 166 S HN 0.254 nan 8.310 nan 0.000 0.439 167 L N 1.654 122.866 121.223 -0.019 0.000 2.591 167 L HA 0.520 4.737 4.340 -0.205 0.000 0.257 167 L C -2.877 173.959 176.870 -0.057 0.000 0.935 167 L CA -1.288 53.553 54.840 0.003 0.000 0.873 167 L CB 1.957 43.987 42.059 -0.049 0.000 1.397 167 L HN -0.025 nan 8.230 nan 0.000 0.414 168 P HA 0.110 nan 4.420 nan 0.000 0.262 168 P C 1.091 178.358 177.300 -0.055 0.000 1.182 168 P CA 0.581 63.664 63.100 -0.028 0.000 0.761 168 P CB 0.483 32.183 31.700 -0.001 0.000 0.795 169 L N 3.282 124.473 121.223 -0.055 0.000 2.127 169 L HA -0.184 4.033 4.340 -0.205 0.000 0.211 169 L C 2.380 179.234 176.870 -0.026 0.000 1.089 169 L CA 2.721 57.528 54.840 -0.056 0.000 0.757 169 L CB -2.509 39.529 42.059 -0.035 0.000 0.899 169 L HN 0.517 nan 8.230 nan 0.000 0.434 170 E N -0.346 119.849 120.200 -0.009 0.000 2.472 170 E HA -0.154 4.073 4.350 -0.205 0.000 0.200 170 E C 1.700 178.314 176.600 0.024 0.000 1.046 170 E CA 1.235 57.641 56.400 0.010 0.000 0.871 170 E CB -0.605 nan 29.700 nan 0.000 0.806 170 E HN 0.895 nan 8.360 nan 0.000 0.533 171 D N -0.955 119.454 120.400 0.015 0.000 2.725 171 D HA -0.006 4.511 4.640 -0.205 0.000 0.269 171 D C 1.134 177.457 176.300 0.038 0.000 1.018 171 D CA 0.260 54.286 54.000 0.043 0.000 0.956 171 D CB -0.470 40.362 40.800 0.054 0.000 1.141 171 D HN 0.431 nan 8.370 nan 0.000 0.478 172 Q N 0.794 120.545 119.800 -0.081 0.000 2.828 172 Q HA 0.248 4.465 4.340 -0.205 0.000 0.234 172 Q C 0.323 176.314 176.000 -0.014 0.000 1.348 172 Q CA 0.141 55.796 55.803 -0.247 0.000 0.878 172 Q CB -0.631 27.771 28.738 -0.561 0.000 1.721 172 Q HN 0.329 nan 8.270 nan 0.000 0.550 173 V N 1.920 121.911 119.914 0.128 0.000 3.765 173 V HA -0.179 3.818 4.120 -0.205 0.000 0.249 173 V C 0.990 177.158 176.094 0.123 0.000 1.767 173 V CA 0.595 62.969 62.300 0.124 0.000 1.051 173 V CB -1.498 30.363 31.823 0.064 0.000 0.875 173 V HN 0.544 nan 8.190 nan 0.000 0.477 174 I N -0.066 120.570 120.570 0.109 0.000 3.030 174 I HA 0.222 4.269 4.170 -0.205 0.000 0.270 174 I C 1.867 178.061 176.117 0.128 0.000 1.211 174 I CA 1.723 63.086 61.300 0.105 0.000 1.479 174 I CB 0.169 38.217 38.000 0.081 0.000 1.105 174 I HN 0.630 nan 8.210 nan 0.000 0.447 175 L N -0.922 120.395 121.223 0.156 0.000 2.592 175 L HA 0.353 4.570 4.340 -0.205 0.000 0.227 175 L C 1.721 178.691 176.870 0.167 0.000 1.127 175 L CA 0.956 55.892 54.840 0.160 0.000 0.884 175 L CB -0.842 41.328 42.059 0.185 0.000 1.065 175 L HN 0.184 nan 8.230 nan 0.000 0.457 176 L N -0.496 120.847 121.223 0.200 0.000 2.102 176 L HA 0.095 4.312 4.340 -0.205 0.000 0.202 176 L C 2.760 179.779 176.870 0.249 0.000 1.076 176 L CA 0.857 55.813 54.840 0.194 0.000 0.761 176 L CB -0.286 41.891 42.059 0.197 0.000 0.921 176 L HN 0.178 nan 8.230 nan 0.000 0.444 177 R N -0.213 120.420 120.500 0.221 0.000 2.152 177 R HA -0.099 4.118 4.340 -0.205 0.000 0.232 177 R C 2.198 178.702 176.300 0.340 0.000 1.117 177 R CA 1.131 57.404 56.100 0.289 0.000 0.981 177 R CB -0.299 30.100 30.300 0.166 0.000 0.870 177 R HN 0.346 nan 8.270 nan 0.000 0.451 178 A N -0.157 122.780 122.820 0.196 0.000 1.975 178 A HA 0.065 4.262 4.320 -0.205 0.000 0.215 178 A C 2.050 179.640 177.584 0.009 0.000 1.170 178 A CA 1.308 53.404 52.037 0.097 0.000 0.656 178 A CB -0.092 18.952 19.000 0.073 0.000 0.821 178 A HN 0.415 nan 8.150 nan 0.000 0.449 179 G N -1.249 107.573 108.800 0.036 0.000 2.850 179 G HA2 0.037 3.874 3.960 -0.205 0.000 0.211 179 G HA3 0.037 3.874 3.960 -0.205 0.000 0.211 179 G C 1.343 176.161 174.900 -0.137 0.000 1.124 179 G CA 0.542 45.602 45.100 -0.068 0.000 0.769 179 G HN 0.718 nan 8.290 nan 0.000 0.535 180 W N 1.917 123.152 121.300 -0.110 0.000 2.308 180 W HA -0.222 4.315 4.660 -0.205 0.000 0.301 180 W C 1.386 177.764 176.519 -0.236 0.000 1.220 180 W CA 1.091 58.334 57.345 -0.171 0.000 1.240 180 W CB -0.794 28.581 29.460 -0.141 0.000 1.142 180 W HN 0.244 nan 8.180 nan 0.000 0.521 181 N N 1.079 119.064 118.700 -1.193 0.000 2.106 181 N HA -0.182 4.435 4.740 -0.205 0.000 0.188 181 N C 1.764 176.909 175.510 -0.608 0.000 1.029 181 N CA 2.426 54.749 53.050 -1.211 0.000 0.848 181 N CB -0.592 37.113 38.487 -1.304 0.000 1.007 181 N HN 0.337 nan 8.380 nan 0.000 0.423 182 E N -0.225 119.692 120.200 -0.472 0.000 2.152 182 E HA -0.070 4.157 4.350 -0.205 0.000 0.192 182 E C 2.003 178.386 176.600 -0.362 0.000 0.983 182 E CA 0.490 56.676 56.400 -0.356 0.000 0.818 182 E CB -0.033 29.505 29.700 -0.270 0.000 0.758 182 E HN 0.356 nan 8.360 nan 0.000 0.467 183 L N 0.585 121.600 121.223 -0.347 0.000 2.046 183 L HA -0.211 4.006 4.340 -0.205 0.000 0.208 183 L C 2.360 178.972 176.870 -0.430 0.000 1.077 183 L CA 1.021 55.633 54.840 -0.380 0.000 0.747 183 L CB -0.308 41.540 42.059 -0.352 0.000 0.896 183 L HN 0.176 nan 8.230 nan 0.000 0.432 184 L N -0.774 120.211 121.223 -0.397 0.000 2.156 184 L HA -0.181 4.036 4.340 -0.205 0.000 0.208 184 L C 2.415 178.888 176.870 -0.663 0.000 1.095 184 L CA 1.070 55.688 54.840 -0.370 0.000 0.770 184 L CB -0.325 41.550 42.059 -0.306 0.000 0.914 184 L HN 0.225 nan 8.230 nan 0.000 0.439 185 I N -0.040 120.056 120.570 -0.790 0.000 2.252 185 I HA -0.239 3.808 4.170 -0.205 0.000 0.245 185 I C 2.800 178.337 176.117 -0.967 0.000 1.102 185 I CA 1.096 61.624 61.300 -1.288 0.000 1.385 185 I CB -0.418 37.212 38.000 -0.616 0.000 1.064 185 I HN 0.174 nan 8.210 nan 0.000 0.414 186 A N 0.083 122.564 122.820 -0.566 0.000 1.933 186 A HA -0.178 4.019 4.320 -0.205 0.000 0.218 186 A C 2.479 179.864 177.584 -0.331 0.000 1.175 186 A CA 2.089 53.901 52.037 -0.376 0.000 0.628 186 A CB -0.657 18.165 19.000 -0.298 0.000 0.814 186 A HN 0.371 nan 8.150 nan 0.000 0.444 187 S N -0.024 115.442 115.700 -0.390 0.000 2.344 187 S HA -0.143 4.204 4.470 -0.205 0.000 0.217 187 S C 1.645 176.179 174.600 -0.109 0.000 1.033 187 S CA 1.761 59.808 58.200 -0.256 0.000 1.017 187 S CB -0.666 62.375 63.200 -0.266 0.000 0.941 187 S HN 0.881 nan 8.310 nan 0.000 0.430 188 F N 1.914 121.835 119.950 -0.049 0.000 2.502 188 F HA 0.222 4.627 4.527 -0.203 0.000 0.298 188 F C 2.005 177.785 175.800 -0.035 0.000 1.111 188 F CA 0.253 58.239 58.000 -0.023 0.000 1.445 188 F CB -1.216 37.790 39.000 0.011 0.000 1.081 188 F HN 0.002 nan 8.300 nan 0.000 0.558 189 S N -0.132 115.568 115.700 -0.000 0.000 2.355 189 S HA -0.202 4.145 4.470 -0.205 0.000 0.222 189 S C 2.035 176.645 174.600 0.017 0.000 1.031 189 S CA 1.236 59.451 58.200 0.025 0.000 0.993 189 S CB -0.805 62.324 63.200 -0.118 0.000 0.859 189 S HN 0.623 nan 8.310 nan 0.000 0.453 190 H N 1.359 120.383 119.070 -0.076 0.000 2.423 190 H HA 0.112 4.544 4.556 -0.206 0.000 0.297 190 H C 2.219 177.532 175.328 -0.025 0.000 1.075 190 H CA 1.215 57.230 56.048 -0.054 0.000 1.342 190 H CB -0.038 29.681 29.762 -0.072 0.000 1.395 190 H HN 0.197 nan 8.280 nan 0.000 0.530 191 R N 0.143 120.710 120.500 0.111 0.000 2.316 191 R HA 0.005 4.222 4.340 -0.205 0.000 0.202 191 R C 0.827 177.123 176.300 -0.006 0.000 1.029 191 R CA 0.856 56.998 56.100 0.071 0.000 1.018 191 R CB 0.274 30.629 30.300 0.091 0.000 0.888 191 R HN 0.052 nan 8.270 nan 0.000 0.471 192 S N -0.326 115.359 115.700 -0.025 0.000 2.601 192 S HA 0.210 4.557 4.470 -0.205 0.000 0.244 192 S C 0.978 175.528 174.600 -0.083 0.000 1.001 192 S CA -0.408 57.754 58.200 -0.062 0.000 0.984 192 S CB 0.316 63.493 63.200 -0.038 0.000 0.842 192 S HN 0.240 nan 8.310 nan 0.000 0.474 193 I N 1.317 121.815 120.570 -0.121 0.000 2.546 193 I HA -0.102 3.945 4.170 -0.205 0.000 0.255 193 I C 1.463 177.535 176.117 -0.075 0.000 1.163 193 I CA 0.994 62.217 61.300 -0.129 0.000 1.457 193 I CB -0.024 37.840 38.000 -0.226 0.000 1.092 193 I HN 0.168 nan 8.210 nan 0.000 0.434 194 D N 0.425 120.790 120.400 -0.058 0.000 2.305 194 D HA 0.020 4.537 4.640 -0.205 0.000 0.206 194 D C 1.058 177.362 176.300 0.008 0.000 0.974 194 D CA 0.550 54.539 54.000 -0.018 0.000 0.871 194 D CB 0.111 40.909 40.800 -0.003 0.000 0.947 194 D HN 0.230 nan 8.370 nan 0.000 0.516 195 V N -0.663 119.243 119.914 -0.013 0.000 3.489 195 V HA 0.324 4.321 4.120 -0.205 0.000 0.297 195 V C 1.229 177.337 176.094 0.023 0.000 1.071 195 V CA -0.353 61.958 62.300 0.018 0.000 1.074 195 V CB 1.481 33.257 31.823 -0.077 0.000 1.188 195 V HN -0.280 nan 8.190 nan 0.000 0.458 196 K N -1.183 119.252 120.400 0.058 0.000 2.424 196 K HA 0.286 4.483 4.320 -0.205 0.000 0.200 196 K C 0.507 177.146 176.600 0.066 0.000 1.279 196 K CA 0.818 57.138 56.287 0.055 0.000 0.918 196 K CB 0.553 33.095 32.500 0.070 0.000 1.287 196 K HN 0.863 nan 8.250 nan 0.000 0.502 197 D N 0.392 120.855 120.400 0.106 0.000 2.895 197 D HA 0.278 4.795 4.640 -0.205 0.000 0.350 197 D C -0.807 175.620 176.300 0.212 0.000 1.389 197 D CA -0.019 54.063 54.000 0.136 0.000 0.812 197 D CB 1.204 42.074 40.800 0.117 0.000 1.164 197 D HN -0.074 nan 8.370 nan 0.000 0.455 198 S N -0.203 115.586 115.700 0.149 0.000 2.705 198 S HA 0.599 4.946 4.470 -0.205 0.000 0.280 198 S C -0.660 173.941 174.600 0.003 0.000 1.174 198 S CA -0.644 57.638 58.200 0.137 0.000 0.823 198 S CB 2.046 65.213 63.200 -0.054 0.000 1.162 198 S HN 0.080 nan 8.310 nan 0.000 0.487 199 I N 1.792 122.335 120.570 -0.044 0.000 2.495 199 I HA 0.276 4.323 4.170 -0.205 0.000 0.277 199 I C -0.463 175.527 176.117 -0.212 0.000 1.045 199 I CA -0.538 60.680 61.300 -0.136 0.000 1.135 199 I CB 1.422 39.306 38.000 -0.195 0.000 1.241 199 I HN 0.308 nan 8.210 nan 0.000 0.469 200 L N 7.718 128.788 121.223 -0.256 0.000 2.455 200 L HA 0.486 4.703 4.340 -0.205 0.000 0.272 200 L C -0.315 176.498 176.870 -0.095 0.000 1.174 200 L CA -0.109 54.579 54.840 -0.254 0.000 0.869 200 L CB 0.605 42.503 42.059 -0.268 0.000 1.130 200 L HN 0.549 nan 8.230 nan 0.000 0.474 201 L N 3.765 124.946 121.223 -0.069 0.000 2.303 201 L HA 0.974 5.191 4.340 -0.205 0.000 0.256 201 L C 1.257 178.140 176.870 0.022 0.000 1.034 201 L CA 0.076 54.911 54.840 -0.008 0.000 0.832 201 L CB 0.322 42.338 42.059 -0.072 0.000 1.403 201 L HN 0.827 nan 8.230 nan 0.000 0.419 202 A N 0.166 123.024 122.820 0.063 0.000 2.021 202 A HA -0.334 3.863 4.320 -0.205 0.000 0.307 202 A C 1.274 178.881 177.584 0.038 0.000 3.940 202 A CA 2.815 54.887 52.037 0.060 0.000 1.019 202 A CB -1.859 nan 19.000 nan 0.000 0.595 202 A HN 1.094 nan 8.150 nan 0.000 0.467 203 S N -1.441 114.275 115.700 0.027 0.000 2.596 203 S HA 0.534 4.881 4.470 -0.205 0.000 0.318 203 S C 0.655 175.268 174.600 0.023 0.000 1.097 203 S CA 0.555 58.770 58.200 0.025 0.000 1.080 203 S CB 0.218 63.432 63.200 0.023 0.000 0.991 203 S HN 2.367 nan 8.310 nan 0.000 0.471 204 G N 4.447 113.267 108.800 0.034 0.000 2.627 204 G HA2 -0.202 3.635 3.960 -0.205 0.000 0.312 204 G HA3 -0.202 3.635 3.960 -0.205 0.000 0.312 204 G C -0.328 174.605 174.900 0.054 0.000 1.299 204 G CA -0.154 44.980 45.100 0.056 0.000 0.989 204 G HN 1.540 nan 8.290 nan 0.000 0.547 205 L N -0.563 120.710 121.223 0.084 0.000 3.177 205 L HA -0.115 4.102 4.340 -0.205 0.000 0.640 205 L C 0.573 177.479 176.870 0.060 0.000 1.018 205 L CA 1.117 55.994 54.840 0.063 0.000 1.288 205 L CB -2.091 39.967 42.059 -0.001 0.000 1.594 205 L HN 0.921 nan 8.230 nan 0.000 0.796 206 H N 0.814 119.812 119.070 -0.120 0.000 2.707 206 H HA 0.316 4.749 4.556 -0.204 0.000 0.359 206 H C 0.894 176.047 175.328 -0.292 0.000 1.113 206 H CA 0.410 56.305 56.048 -0.255 0.000 1.422 206 H CB 1.277 30.789 29.762 -0.416 0.000 1.443 206 H HN 0.287 nan 8.280 nan 0.000 0.591 207 V N 2.249 122.041 119.914 -0.203 0.000 3.307 207 V HA 0.067 4.064 4.120 -0.205 0.000 0.244 207 V C -0.429 175.642 176.094 -0.038 0.000 1.196 207 V CA 0.464 62.704 62.300 -0.100 0.000 1.132 207 V CB -0.319 31.462 31.823 -0.070 0.000 0.875 207 V HN 0.975 nan 8.190 nan 0.000 0.468 208 H N -0.673 118.435 119.070 0.065 0.000 4.532 208 H HA -0.148 4.285 4.556 -0.204 0.000 0.283 208 H C 1.240 176.390 175.328 -0.298 0.000 0.624 208 H CA 0.756 56.799 56.048 -0.008 0.000 0.773 208 H CB -0.281 29.480 29.762 -0.002 0.000 1.072 208 H HN 0.346 nan 8.280 nan 0.000 0.316 209 R N 2.267 122.663 120.500 -0.173 0.000 2.094 209 R HA -0.098 4.119 4.340 -0.205 0.000 0.239 209 R C 0.869 176.878 176.300 -0.486 0.000 1.137 209 R CA 2.046 57.841 56.100 -0.509 0.000 0.943 209 R CB -0.080 29.979 30.300 -0.401 0.000 0.850 209 R HN 0.635 nan 8.270 nan 0.000 0.433 210 H N -0.239 118.781 119.070 -0.083 0.000 2.970 210 H HA 0.212 4.645 4.556 -0.205 0.000 0.226 210 H C 0.258 175.541 175.328 -0.076 0.000 1.909 210 H CA 0.713 56.704 56.048 -0.095 0.000 1.388 210 H CB 0.401 30.109 29.762 -0.089 0.000 1.773 210 H HN 0.367 nan 8.280 nan 0.000 0.559 211 S N 0.364 116.042 115.700 -0.037 0.000 2.338 211 S HA -0.026 4.321 4.470 -0.205 0.000 0.144 211 S C 1.808 176.338 174.600 -0.116 0.000 0.669 211 S CA 0.399 58.568 58.200 -0.051 0.000 1.465 211 S CB -0.865 62.326 63.200 -0.015 0.000 0.950 211 S HN 0.410 nan 8.310 nan 0.000 0.294 212 A N 0.585 123.236 122.820 -0.282 0.000 2.066 212 A HA 0.115 4.312 4.320 -0.205 0.000 0.218 212 A C 1.499 178.982 177.584 -0.169 0.000 1.157 212 A CA 1.856 53.712 52.037 -0.302 0.000 0.670 212 A CB -0.926 17.655 19.000 -0.699 0.000 0.804 212 A HN 0.723 nan 8.150 nan 0.000 0.453 213 H N -1.625 117.332 119.070 -0.187 0.000 2.502 213 H HA -0.007 4.426 4.556 -0.205 0.000 0.283 213 H C 2.106 177.403 175.328 -0.051 0.000 1.015 213 H CA 1.558 57.557 56.048 -0.081 0.000 1.298 213 H CB 0.095 29.827 29.762 -0.050 0.000 1.411 213 H HN 0.518 nan 8.280 nan 0.000 0.556 214 Q N 0.469 120.298 119.800 0.048 0.000 2.172 214 Q HA 0.075 4.292 4.340 -0.205 0.000 0.200 214 Q C 1.993 177.990 176.000 -0.007 0.000 0.964 214 Q CA 1.203 57.017 55.803 0.018 0.000 0.855 214 Q CB -0.142 28.600 28.738 0.006 0.000 0.918 214 Q HN 0.438 nan 8.270 nan 0.000 0.444 215 A N -0.932 121.870 122.820 -0.029 0.000 2.235 215 A HA 0.354 4.551 4.320 -0.205 0.000 0.208 215 A C 1.478 179.044 177.584 -0.030 0.000 1.172 215 A CA 0.816 52.835 52.037 -0.030 0.000 0.786 215 A CB -0.810 18.164 19.000 -0.045 0.000 0.804 215 A HN 0.602 nan 8.150 nan 0.000 0.479 216 G N -2.238 106.535 108.800 -0.046 0.000 2.148 216 G HA2 -0.203 3.634 3.960 -0.205 0.000 0.254 216 G HA3 -0.203 3.634 3.960 -0.205 0.000 0.254 216 G C 0.548 175.372 174.900 -0.126 0.000 0.981 216 G CA 0.436 45.496 45.100 -0.066 0.000 0.670 216 G HN 1.176 nan 8.290 nan 0.000 0.528 217 V N 0.709 120.552 119.914 -0.119 0.000 2.915 217 V HA 0.582 4.579 4.120 -0.205 0.000 0.364 217 V C 1.776 177.816 176.094 -0.091 0.000 1.354 217 V CA 1.174 63.414 62.300 -0.100 0.000 1.213 217 V CB 0.039 31.920 31.823 0.097 0.000 1.268 217 V HN 0.596 nan 8.190 nan 0.000 0.557 218 G N 1.285 109.866 108.800 -0.366 0.000 2.394 218 G HA2 -0.021 3.816 3.960 -0.205 0.000 0.214 218 G HA3 -0.021 3.816 3.960 -0.205 0.000 0.214 218 G C -0.354 174.280 174.900 -0.443 0.000 1.176 218 G CA 0.986 45.584 45.100 -0.836 0.000 0.786 218 G HN 0.545 nan 8.290 nan 0.000 0.533 219 P HA -0.145 nan 4.420 nan 0.000 0.216 219 P C 2.134 179.405 177.300 -0.049 0.000 1.154 219 P CA 1.144 64.191 63.100 -0.088 0.000 0.865 219 P CB -0.132 31.520 31.700 -0.080 0.000 0.789 220 I N -1.934 118.582 120.570 -0.090 0.000 2.353 220 I HA -0.149 3.898 4.170 -0.205 0.000 0.248 220 I C 2.089 178.086 176.117 -0.199 0.000 1.119 220 I CA 0.807 62.019 61.300 -0.146 0.000 1.417 220 I CB -1.673 36.224 38.000 -0.172 0.000 1.078 220 I HN -0.104 nan 8.210 nan 0.000 0.421 221 F N 1.633 121.467 119.950 -0.193 0.000 2.120 221 F HA -0.274 4.132 4.527 -0.203 0.000 0.300 221 F C 2.144 177.949 175.800 0.009 0.000 1.095 221 F CA 2.478 60.477 58.000 -0.002 0.000 1.249 221 F CB -0.491 38.616 39.000 0.179 0.000 0.995 221 F HN 0.233 nan 8.300 nan 0.000 0.480 222 D N 0.583 121.123 120.400 0.234 0.000 2.095 222 D HA -0.202 4.315 4.640 -0.205 0.000 0.192 222 D C 1.177 177.471 176.300 -0.011 0.000 0.990 222 D CA 1.613 55.706 54.000 0.155 0.000 0.836 222 D CB -0.674 40.233 40.800 0.178 0.000 0.979 222 D HN 0.393 nan 8.370 nan 0.000 0.447 223 R N 0.647 121.125 120.500 -0.035 0.000 4.154 223 R HA 0.247 4.464 4.340 -0.205 0.000 0.186 223 R C 0.020 176.246 176.300 -0.123 0.000 1.750 223 R CA -0.015 56.044 56.100 -0.068 0.000 1.431 223 R CB 0.236 30.504 30.300 -0.054 0.000 1.383 223 R HN 0.024 nan 8.270 nan 0.000 0.788 224 V N 0.888 120.716 119.914 -0.143 0.000 3.887 224 V HA -0.112 3.885 4.120 -0.205 0.000 0.171 224 V C 1.735 177.742 176.094 -0.146 0.000 1.450 224 V CA -0.032 62.171 62.300 -0.160 0.000 1.106 224 V CB -0.344 31.349 31.823 -0.216 0.000 1.124 224 V HN 0.433 nan 8.190 nan 0.000 0.576 225 L N 1.071 122.174 121.223 -0.200 0.000 2.012 225 L HA -0.194 4.023 4.340 -0.205 0.000 0.210 225 L C 2.704 179.523 176.870 -0.084 0.000 1.073 225 L CA 2.682 57.433 54.840 -0.149 0.000 0.748 225 L CB -0.799 41.171 42.059 -0.148 0.000 0.891 225 L HN 0.662 nan 8.230 nan 0.000 0.431 226 T N -1.775 112.739 114.554 -0.067 0.000 2.770 226 T HA -0.145 4.082 4.350 -0.205 0.000 0.258 226 T C 1.638 176.306 174.700 -0.054 0.000 1.039 226 T CA 1.194 63.267 62.100 -0.045 0.000 1.143 226 T CB -0.105 68.748 68.868 -0.025 0.000 0.866 226 T HN 0.332 nan 8.240 nan 0.000 0.428 227 E N 0.052 120.213 120.200 -0.066 0.000 2.358 227 E HA 0.184 4.411 4.350 -0.205 0.000 0.195 227 E C 1.745 178.299 176.600 -0.078 0.000 1.010 227 E CA 0.514 56.872 56.400 -0.069 0.000 0.856 227 E CB 0.167 29.822 29.700 -0.075 0.000 0.795 227 E HN 0.530 nan 8.360 nan 0.000 0.504 228 L N -1.434 119.738 121.223 -0.084 0.000 2.775 228 L HA 0.048 4.265 4.340 -0.205 0.000 0.175 228 L C 2.091 178.917 176.870 -0.074 0.000 1.110 228 L CA 0.072 54.861 54.840 -0.086 0.000 0.862 228 L CB -0.276 41.718 42.059 -0.108 0.000 1.381 228 L HN -0.110 nan 8.230 nan 0.000 0.499 229 V N 0.097 119.966 119.914 -0.074 0.000 2.287 229 V HA -0.315 3.682 4.120 -0.205 0.000 0.248 229 V C 2.771 178.824 176.094 -0.068 0.000 1.053 229 V CA 2.413 64.669 62.300 -0.072 0.000 1.027 229 V CB -0.616 31.164 31.823 -0.073 0.000 0.646 229 V HN 0.562 nan 8.190 nan 0.000 0.447 230 S N -0.340 115.325 115.700 -0.059 0.000 2.348 230 S HA -0.227 4.120 4.470 -0.205 0.000 0.221 230 S C 2.109 176.681 174.600 -0.047 0.000 1.033 230 S CA 1.440 59.612 58.200 -0.047 0.000 1.010 230 S CB -0.247 62.931 63.200 -0.037 0.000 0.891 230 S HN 0.494 nan 8.310 nan 0.000 0.442 231 K N 0.665 121.035 120.400 -0.050 0.000 2.148 231 K HA 0.060 4.257 4.320 -0.205 0.000 0.204 231 K C 2.139 178.709 176.600 -0.049 0.000 1.050 231 K CA 1.189 57.447 56.287 -0.049 0.000 0.942 231 K CB -0.502 31.965 32.500 -0.054 0.000 0.724 231 K HN 0.527 nan 8.250 nan 0.000 0.446 232 M N -0.167 119.402 119.600 -0.052 0.000 2.254 232 M HA -0.068 4.290 4.480 -0.205 0.000 0.265 232 M C 2.355 178.619 176.300 -0.061 0.000 1.066 232 M CA 1.195 56.469 55.300 -0.044 0.000 1.123 232 M CB -0.146 32.431 32.600 -0.038 0.000 1.388 232 M HN 0.045 nan 8.290 nan 0.000 0.425 233 R N 0.784 121.241 120.500 -0.070 0.000 2.057 233 R HA -0.138 4.079 4.340 -0.205 0.000 0.229 233 R C 0.997 177.273 176.300 -0.041 0.000 1.136 233 R CA 1.792 57.853 56.100 -0.065 0.000 0.952 233 R CB -0.093 30.172 30.300 -0.059 0.000 0.848 233 R HN 0.232 nan 8.270 nan 0.000 0.430 234 D N 0.028 120.406 120.400 -0.036 0.000 2.378 234 D HA -0.118 4.399 4.640 -0.205 0.000 0.227 234 D C 1.398 177.680 176.300 -0.029 0.000 1.012 234 D CA 0.781 54.765 54.000 -0.027 0.000 0.905 234 D CB 0.203 40.987 40.800 -0.025 0.000 0.895 234 D HN 0.351 nan 8.370 nan 0.000 0.532 235 M N -0.691 118.887 119.600 -0.038 0.000 2.331 235 M HA 0.039 4.396 4.480 -0.205 0.000 0.266 235 M C 0.035 176.306 176.300 -0.048 0.000 1.055 235 M CA 0.285 55.553 55.300 -0.054 0.000 1.048 235 M CB 0.508 33.069 32.600 -0.064 0.000 1.460 235 M HN -0.193 nan 8.290 nan 0.000 0.519 236 M N 1.040 120.630 119.600 -0.017 0.000 2.249 236 M HA -0.193 4.164 4.480 -0.205 0.000 0.198 236 M C 0.043 176.377 176.300 0.056 0.000 0.394 236 M CA 0.887 56.200 55.300 0.022 0.000 0.427 236 M CB -3.077 29.556 32.600 0.056 0.000 1.307 236 M HN 0.712 nan 8.290 nan 0.000 0.924 237 M N 2.614 122.247 119.600 0.054 0.000 2.356 237 M HA 0.280 4.637 4.480 -0.205 0.000 0.348 237 M C 0.738 177.199 176.300 0.268 0.000 1.595 237 M CA 0.557 55.928 55.300 0.118 0.000 1.095 237 M CB 0.360 33.029 32.600 0.116 0.000 1.963 237 M HN 0.667 nan 8.290 nan 0.000 0.459 238 D N 4.076 124.620 120.400 0.240 0.000 2.411 238 D HA 0.175 4.692 4.640 -0.205 0.000 0.251 238 D C 0.251 176.593 176.300 0.071 0.000 1.201 238 D CA -0.494 53.651 54.000 0.240 0.000 0.996 238 D CB 0.766 41.735 40.800 0.282 0.000 1.101 238 D HN 0.499 nan 8.370 nan 0.000 0.504 239 K N -1.257 119.146 120.400 0.005 0.000 2.283 239 K HA -0.063 4.134 4.320 -0.205 0.000 0.202 239 K C 1.926 178.456 176.600 -0.117 0.000 1.048 239 K CA 1.449 57.648 56.287 -0.148 0.000 0.948 239 K CB -0.321 32.141 32.500 -0.064 0.000 0.742 239 K HN 0.671 nan 8.250 nan 0.000 0.458 240 T N -1.875 112.614 114.554 -0.109 0.000 2.851 240 T HA -0.036 4.191 4.350 -0.205 0.000 0.262 240 T C 1.584 176.139 174.700 -0.243 0.000 1.043 240 T CA 0.874 62.836 62.100 -0.229 0.000 1.140 240 T CB -0.085 68.497 68.868 -0.478 0.000 0.872 240 T HN 0.197 nan 8.240 nan 0.000 0.446 241 E N 0.878 120.971 120.200 -0.178 0.000 2.028 241 E HA -0.017 4.210 4.350 -0.205 0.000 0.191 241 E C 2.148 178.719 176.600 -0.049 0.000 0.988 241 E CA 1.171 57.533 56.400 -0.062 0.000 0.799 241 E CB -0.367 29.370 29.700 0.061 0.000 0.755 241 E HN 0.341 nan 8.360 nan 0.000 0.447 242 L N 1.093 122.258 121.223 -0.096 0.000 2.021 242 L HA -0.182 4.035 4.340 -0.205 0.000 0.215 242 L C 2.205 179.022 176.870 -0.088 0.000 1.074 242 L CA 2.492 57.242 54.840 -0.150 0.000 0.760 242 L CB -0.972 40.855 42.059 -0.386 0.000 0.889 242 L HN 0.154 nan 8.230 nan 0.000 0.433 243 G N -1.684 107.089 108.800 -0.046 0.000 2.422 243 G HA2 -0.253 3.584 3.960 -0.205 0.000 0.218 243 G HA3 -0.253 3.584 3.960 -0.205 0.000 0.218 243 G C 1.555 176.528 174.900 0.122 0.000 1.146 243 G CA 0.945 46.109 45.100 0.108 0.000 0.769 243 G HN 0.568 nan 8.290 nan 0.000 0.547 244 C N 0.129 119.450 119.300 0.035 0.000 2.446 244 C HA 0.125 4.462 4.460 -0.205 0.000 0.277 244 C C 2.884 177.928 174.990 0.090 0.000 1.275 244 C CA 0.353 59.407 59.018 0.060 0.000 1.727 244 C CB -1.027 26.738 27.740 0.042 0.000 2.010 244 C HN 0.422 nan 8.230 nan 0.000 0.486 245 L N 0.293 121.547 121.223 0.052 0.000 2.017 245 L HA -0.145 4.072 4.340 -0.205 0.000 0.208 245 L C 2.960 179.841 176.870 0.018 0.000 1.073 245 L CA 1.462 56.319 54.840 0.028 0.000 0.745 245 L CB -0.661 41.386 42.059 -0.020 0.000 0.894 245 L HN 0.336 nan 8.230 nan 0.000 0.432 246 R N -0.115 120.392 120.500 0.011 0.000 2.096 246 R HA -0.146 4.071 4.340 -0.205 0.000 0.235 246 R C 2.301 178.704 176.300 0.172 0.000 1.127 246 R CA 1.389 57.488 56.100 -0.000 0.000 0.968 246 R CB -0.467 29.742 30.300 -0.151 0.000 0.861 246 R HN 0.367 nan 8.270 nan 0.000 0.440 247 A N 0.631 123.582 122.820 0.218 0.000 1.929 247 A HA -0.067 4.130 4.320 -0.205 0.000 0.216 247 A C 2.374 179.991 177.584 0.054 0.000 1.176 247 A CA 0.978 53.051 52.037 0.060 0.000 0.628 247 A CB -0.348 18.674 19.000 0.038 0.000 0.816 247 A HN 0.090 nan 8.150 nan 0.000 0.444 248 V N -0.319 119.676 119.914 0.135 0.000 2.343 248 V HA -0.225 3.772 4.120 -0.205 0.000 0.247 248 V C 2.571 178.727 176.094 0.103 0.000 1.051 248 V CA 2.029 64.435 62.300 0.177 0.000 1.036 248 V CB -0.624 31.301 31.823 0.169 0.000 0.654 248 V HN 0.374 nan 8.190 nan 0.000 0.451 249 V N -0.376 119.557 119.914 0.030 0.000 2.490 249 V HA -0.229 3.768 4.120 -0.205 0.000 0.250 249 V C 2.316 178.393 176.094 -0.028 0.000 1.061 249 V CA 1.931 64.221 62.300 -0.017 0.000 1.064 249 V CB -0.517 31.262 31.823 -0.074 0.000 0.670 249 V HN 0.505 nan 8.190 nan 0.000 0.461 250 L N -0.516 120.661 121.223 -0.077 0.000 2.005 250 L HA -0.013 4.204 4.340 -0.205 0.000 0.207 250 L C 1.215 177.993 176.870 -0.154 0.000 1.072 250 L CA 1.822 56.548 54.840 -0.190 0.000 0.744 250 L CB -0.511 41.300 42.059 -0.413 0.000 0.895 250 L HN 0.267 nan 8.230 nan 0.000 0.433 251 F N 1.060 121.055 119.950 0.074 0.000 2.659 251 F HA 0.228 4.630 4.527 -0.210 0.000 0.360 251 F C 0.538 176.373 175.800 0.058 0.000 1.218 251 F CA -0.772 57.270 58.000 0.070 0.000 1.317 251 F CB -1.518 37.504 39.000 0.036 0.000 1.697 251 F HN 0.120 nan 8.300 nan 0.000 0.637 252 N N 3.739 122.551 118.700 0.187 0.000 2.415 252 N HA 0.168 4.785 4.740 -0.205 0.000 0.246 252 N C -1.632 173.947 175.510 0.116 0.000 1.078 252 N CA -2.237 50.885 53.050 0.121 0.000 0.942 252 N CB 1.022 39.550 38.487 0.069 0.000 1.140 252 N HN 0.017 nan 8.380 nan 0.000 0.501 253 P HA 0.060 nan 4.420 nan 0.000 0.241 253 P C -0.355 176.982 177.300 0.061 0.000 1.191 253 P CA 0.553 63.703 63.100 0.083 0.000 0.771 253 P CB 0.498 32.243 31.700 0.075 0.000 0.929 254 D N 0.221 120.652 120.400 0.052 0.000 2.328 254 D HA 0.011 4.528 4.640 -0.205 0.000 0.226 254 D C 0.842 177.165 176.300 0.038 0.000 1.066 254 D CA 0.125 54.147 54.000 0.037 0.000 0.861 254 D CB 0.030 40.844 40.800 0.023 0.000 0.912 254 D HN 0.132 nan 8.370 nan 0.000 0.521 255 V N -1.746 118.198 119.914 0.051 0.000 2.901 255 V HA 0.265 4.262 4.120 -0.205 0.000 0.307 255 V C 1.701 177.822 176.094 0.045 0.000 1.084 255 V CA -0.161 62.171 62.300 0.053 0.000 1.184 255 V CB 0.207 32.072 31.823 0.070 0.000 0.941 255 V HN 0.082 nan 8.190 nan 0.000 0.493 256 K N 3.341 123.766 120.400 0.041 0.000 1.965 256 K HA -0.115 4.082 4.320 -0.205 0.000 0.218 256 K C 1.146 177.767 176.600 0.034 0.000 1.048 256 K CA 2.170 58.477 56.287 0.035 0.000 0.960 256 K CB -1.092 31.428 32.500 0.033 0.000 0.732 256 K HN 0.920 nan 8.250 nan 0.000 0.444 257 N N 1.327 120.049 118.700 0.037 0.000 2.904 257 N HA 0.231 4.848 4.740 -0.205 0.000 0.257 257 N C -2.710 172.823 175.510 0.038 0.000 1.363 257 N CA -1.335 51.735 53.050 0.034 0.000 0.856 257 N CB 1.657 40.161 38.487 0.029 0.000 1.166 257 N HN 0.452 nan 8.380 nan 0.000 0.499 258 P HA 0.354 nan 4.420 nan 0.000 0.293 258 P C 0.522 177.847 177.300 0.041 0.000 1.304 258 P CA -0.214 62.915 63.100 0.049 0.000 0.767 258 P CB 1.025 32.762 31.700 0.061 0.000 1.247 259 S N -0.878 114.847 115.700 0.042 0.000 2.517 259 S HA 0.142 4.489 4.470 -0.205 0.000 0.228 259 S C 1.867 176.491 174.600 0.040 0.000 1.060 259 S CA 1.265 59.485 58.200 0.033 0.000 0.937 259 S CB -1.354 nan 63.200 nan 0.000 0.840 259 S HN 0.575 nan 8.310 nan 0.000 0.546 260 D N -0.320 120.116 120.400 0.060 0.000 2.085 260 D HA 0.286 4.803 4.640 -0.205 0.000 0.199 260 D C 1.971 178.318 176.300 0.078 0.000 0.981 260 D CA 3.366 57.416 54.000 0.084 0.000 0.834 260 D CB -1.310 nan 40.800 nan 0.000 0.992 260 D HN 1.461 nan 8.370 nan 0.000 0.457 261 S N -0.809 114.936 115.700 0.075 0.000 2.557 261 S HA -0.122 4.225 4.470 -0.205 0.000 0.240 261 S C 2.231 176.865 174.600 0.057 0.000 1.210 261 S CA 3.312 61.548 58.200 0.061 0.000 2.526 261 S CB -1.896 61.332 63.200 0.047 0.000 1.373 261 S HN 1.858 nan 8.310 nan 0.000 0.497 262 A N -0.393 122.462 122.820 0.059 0.000 1.930 262 A HA 0.256 4.453 4.320 -0.205 0.000 0.215 262 A C 1.808 179.433 177.584 0.068 0.000 1.176 262 A CA 2.206 54.273 52.037 0.051 0.000 0.632 262 A CB -0.681 18.343 19.000 0.041 0.000 0.819 262 A HN 1.235 nan 8.150 nan 0.000 0.445 263 H N 0.403 119.455 119.070 -0.030 0.000 2.321 263 H HA -0.018 4.415 4.556 -0.204 0.000 0.300 263 H C 1.713 176.986 175.328 -0.091 0.000 1.087 263 H CA 1.957 57.969 56.048 -0.060 0.000 1.319 263 H CB -0.349 29.387 29.762 -0.043 0.000 1.379 263 H HN 0.405 nan 8.280 nan 0.000 0.501 264 I N 0.229 120.756 120.570 -0.072 0.000 2.248 264 I HA -0.269 3.778 4.170 -0.205 0.000 0.248 264 I C 2.551 178.610 176.117 -0.096 0.000 1.107 264 I CA 1.821 63.066 61.300 -0.092 0.000 1.373 264 I CB -0.313 37.735 38.000 0.079 0.000 1.055 264 I HN 0.450 nan 8.210 nan 0.000 0.418 265 E N 0.978 121.155 120.200 -0.039 0.000 2.028 265 E HA -0.222 4.005 4.350 -0.205 0.000 0.191 265 E C 2.309 178.859 176.600 -0.085 0.000 0.988 265 E CA 1.759 58.151 56.400 -0.013 0.000 0.799 265 E CB 0.020 29.734 29.700 0.023 0.000 0.755 265 E HN 0.508 nan 8.360 nan 0.000 0.447 266 S N 0.640 116.268 115.700 -0.121 0.000 2.400 266 S HA -0.181 4.167 4.470 -0.205 0.000 0.232 266 S C 2.074 176.489 174.600 -0.309 0.000 1.025 266 S CA 1.096 59.197 58.200 -0.164 0.000 0.993 266 S CB -0.632 62.511 63.200 -0.094 0.000 0.808 266 S HN 0.292 nan 8.310 nan 0.000 0.478 267 L N 1.063 121.993 121.223 -0.488 0.000 2.017 267 L HA -0.046 4.171 4.340 -0.205 0.000 0.208 267 L C 3.162 179.718 176.870 -0.522 0.000 1.073 267 L CA 1.748 56.135 54.840 -0.754 0.000 0.745 267 L CB -0.594 40.599 42.059 -1.442 0.000 0.894 267 L HN 0.320 nan 8.230 nan 0.000 0.432 268 R N 0.512 120.843 120.500 -0.282 0.000 2.103 268 R HA -0.201 4.016 4.340 -0.205 0.000 0.242 268 R C 2.119 178.348 176.300 -0.119 0.000 1.142 268 R CA 1.813 57.936 56.100 0.038 0.000 0.960 268 R CB -0.137 30.270 30.300 0.179 0.000 0.858 268 R HN 0.473 nan 8.270 nan 0.000 0.439 269 E N 0.258 120.288 120.200 -0.283 0.000 2.077 269 E HA -0.194 4.033 4.350 -0.205 0.000 0.193 269 E C 1.955 178.093 176.600 -0.770 0.000 0.989 269 E CA 1.187 57.153 56.400 -0.723 0.000 0.800 269 E CB -0.024 29.482 29.700 -0.323 0.000 0.746 269 E HN 0.385 nan 8.360 nan 0.000 0.452 270 K N 0.609 120.748 120.400 -0.434 0.000 2.283 270 K HA -0.057 4.140 4.320 -0.205 0.000 0.202 270 K C 2.118 178.570 176.600 -0.245 0.000 1.048 270 K CA 0.535 56.626 56.287 -0.327 0.000 0.948 270 K CB 0.149 32.468 32.500 -0.301 0.000 0.742 270 K HN -0.044 nan 8.250 nan 0.000 0.458 271 V N 0.881 120.681 119.914 -0.191 0.000 2.283 271 V HA -0.257 3.740 4.120 -0.205 0.000 0.243 271 V C 2.122 178.243 176.094 0.045 0.000 1.039 271 V CA 1.677 63.966 62.300 -0.018 0.000 1.016 271 V CB -0.652 31.247 31.823 0.127 0.000 0.650 271 V HN 0.361 nan 8.190 nan 0.000 0.449 272 Y N 0.657 121.028 120.300 0.120 0.000 2.439 272 Y HA 0.268 4.690 4.550 -0.213 0.000 0.292 272 Y C 2.275 178.216 175.900 0.068 0.000 1.130 272 Y CA 0.814 59.054 58.100 0.232 0.000 1.254 272 Y CB -0.831 37.850 38.460 0.369 0.000 1.000 272 Y HN 0.075 nan 8.280 nan 0.000 0.554 273 A N 0.947 123.677 122.820 -0.150 0.000 1.877 273 A HA -0.161 4.036 4.320 -0.205 0.000 0.216 273 A C 2.379 179.894 177.584 -0.114 0.000 1.186 273 A CA 1.972 53.918 52.037 -0.152 0.000 0.620 273 A CB -1.172 17.702 19.000 -0.209 0.000 0.822 273 A HN 0.493 nan 8.150 nan 0.000 0.443 274 S N -0.233 115.424 115.700 -0.072 0.000 2.383 274 S HA -0.071 4.276 4.470 -0.205 0.000 0.227 274 S C 1.835 176.461 174.600 0.042 0.000 1.026 274 S CA 1.105 59.294 58.200 -0.018 0.000 0.981 274 S CB -0.322 62.869 63.200 -0.015 0.000 0.818 274 S HN 0.489 nan 8.310 nan 0.000 0.472 275 L N 1.796 123.064 121.223 0.073 0.000 2.109 275 L HA -0.033 4.184 4.340 -0.205 0.000 0.207 275 L C 2.340 179.293 176.870 0.139 0.000 1.086 275 L CA 1.823 56.764 54.840 0.168 0.000 0.760 275 L CB -0.834 41.385 42.059 0.266 0.000 0.910 275 L HN 0.397 nan 8.230 nan 0.000 0.437 276 E N 0.088 120.148 120.200 -0.233 0.000 2.031 276 E HA -0.226 4.001 4.350 -0.205 0.000 0.193 276 E C 2.153 178.652 176.600 -0.168 0.000 0.994 276 E CA 1.524 57.573 56.400 -0.585 0.000 0.800 276 E CB -0.071 28.869 29.700 -1.268 0.000 0.752 276 E HN 0.518 nan 8.360 nan 0.000 0.447 277 A N 0.296 123.047 122.820 -0.114 0.000 1.917 277 A HA -0.245 3.952 4.320 -0.205 0.000 0.219 277 A C 2.122 179.728 177.584 0.036 0.000 1.182 277 A CA 1.778 53.794 52.037 -0.035 0.000 0.633 277 A CB -1.112 17.873 19.000 -0.025 0.000 0.819 277 A HN 0.658 nan 8.150 nan 0.000 0.448 278 Y N -0.014 120.280 120.300 -0.009 0.000 2.181 278 Y HA -0.275 4.266 4.550 -0.016 0.000 0.288 278 Y C 2.518 178.468 175.900 0.083 0.000 1.146 278 Y CA 1.808 59.928 58.100 0.034 0.000 1.164 278 Y CB -0.609 37.888 38.460 0.062 0.000 0.982 278 Y HN 0.371 nan 8.280 nan 0.000 0.515 279 C N 0.677 120.108 119.300 0.218 0.000 2.450 279 C HA -0.070 4.267 4.460 -0.205 0.000 0.279 279 C C 2.622 177.691 174.990 0.132 0.000 1.335 279 C CA 0.956 60.139 59.018 0.275 0.000 1.749 279 C CB -1.171 26.779 27.740 0.350 0.000 1.963 279 C HN 0.529 nan 8.230 nan 0.000 0.501 280 R N 0.907 121.431 120.500 0.040 0.000 2.092 280 R HA -0.052 4.165 4.340 -0.205 0.000 0.231 280 R C 1.289 177.555 176.300 -0.056 0.000 1.119 280 R CA 1.209 57.310 56.100 0.003 0.000 0.970 280 R CB -0.256 30.032 30.300 -0.019 0.000 0.864 280 R HN 0.382 nan 8.270 nan 0.000 0.440 281 S N 0.354 115.982 115.700 -0.120 0.000 2.519 281 S HA 0.184 4.531 4.470 -0.205 0.000 0.245 281 S C 0.535 174.951 174.600 -0.306 0.000 1.152 281 S CA -0.198 57.902 58.200 -0.167 0.000 1.175 281 S CB 0.521 63.643 63.200 -0.130 0.000 0.829 281 S HN 0.274 nan 8.310 nan 0.000 0.472 282 K N 0.285 120.467 120.400 -0.363 0.000 2.803 282 K HA 0.089 4.286 4.320 -0.205 0.000 0.166 282 K C -1.153 175.049 176.600 -0.663 0.000 1.975 282 K CA 0.039 55.955 56.287 -0.619 0.000 1.390 282 K CB 0.372 32.260 32.500 -1.019 0.000 2.217 282 K HN 0.282 nan 8.250 nan 0.000 0.591 283 Y N 2.536 122.776 120.300 -0.099 0.000 2.836 283 Y HA 0.350 4.781 4.550 -0.199 0.000 0.359 283 Y C -2.125 173.759 175.900 -0.026 0.000 1.060 283 Y CA -2.117 55.959 58.100 -0.039 0.000 1.161 283 Y CB 1.229 39.685 38.460 -0.006 0.000 1.225 283 Y HN 0.101 nan 8.280 nan 0.000 0.621 284 P HA -0.074 nan 4.420 nan 0.000 0.222 284 P C 0.340 177.669 177.300 0.049 0.000 1.153 284 P CA 1.177 64.296 63.100 0.033 0.000 0.798 284 P CB 0.591 32.286 31.700 -0.008 0.000 0.796 285 D N -0.137 120.297 120.400 0.058 0.000 2.363 285 D HA -0.036 4.481 4.640 -0.205 0.000 0.220 285 D C 0.691 177.029 176.300 0.063 0.000 0.994 285 D CA 0.787 54.818 54.000 0.052 0.000 0.890 285 D CB -0.186 40.642 40.800 0.047 0.000 0.906 285 D HN 0.394 nan 8.370 nan 0.000 0.530 286 Q N 0.826 120.680 119.800 0.090 0.000 2.721 286 Q HA 0.160 4.377 4.340 -0.205 0.000 0.257 286 Q C -1.705 174.341 176.000 0.078 0.000 1.070 286 Q CA -1.459 54.389 55.803 0.075 0.000 0.910 286 Q CB 1.747 30.529 28.738 0.074 0.000 1.163 286 Q HN 0.041 nan 8.270 nan 0.000 0.501 287 P HA -0.149 nan 4.420 nan 0.000 0.217 287 P C 0.886 178.235 177.300 0.081 0.000 1.150 287 P CA 1.102 64.242 63.100 0.066 0.000 0.832 287 P CB 0.271 32.000 31.700 0.048 0.000 0.787 288 G N -0.288 108.547 108.800 0.058 0.000 3.383 288 G HA2 -0.019 3.818 3.960 -0.205 0.000 0.251 288 G HA3 -0.019 3.818 3.960 -0.205 0.000 0.251 288 G C 1.528 176.453 174.900 0.042 0.000 1.203 288 G CA -0.197 44.932 45.100 0.050 0.000 0.852 288 G HN 0.153 nan 8.290 nan 0.000 0.531 289 R N 0.133 120.674 120.500 0.069 0.000 2.066 289 R HA -0.026 4.191 4.340 -0.205 0.000 0.232 289 R C 1.933 178.290 176.300 0.095 0.000 1.131 289 R CA 1.108 57.230 56.100 0.038 0.000 0.955 289 R CB -0.710 29.609 30.300 0.031 0.000 0.851 289 R HN 0.262 nan 8.270 nan 0.000 0.432 290 F N 0.977 120.939 119.950 0.019 0.000 2.095 290 F HA -0.097 4.320 4.527 -0.183 0.000 0.298 290 F C 1.948 177.749 175.800 0.001 0.000 1.104 290 F CA 1.660 59.680 58.000 0.034 0.000 1.232 290 F CB -0.933 38.101 39.000 0.057 0.000 0.987 290 F HN 0.143 nan 8.300 nan 0.000 0.475 291 A N -0.071 122.627 122.820 -0.203 0.000 1.933 291 A HA -0.206 3.991 4.320 -0.205 0.000 0.218 291 A C 2.341 179.789 177.584 -0.225 0.000 1.175 291 A CA 1.701 53.551 52.037 -0.312 0.000 0.628 291 A CB -0.825 18.089 19.000 -0.143 0.000 0.814 291 A HN 0.472 nan 8.150 nan 0.000 0.444 292 K N -0.895 119.427 120.400 -0.130 0.000 2.097 292 K HA -0.126 4.071 4.320 -0.205 0.000 0.206 292 K C 1.705 178.235 176.600 -0.116 0.000 1.049 292 K CA 1.254 57.478 56.287 -0.104 0.000 0.933 292 K CB -0.238 32.218 32.500 -0.073 0.000 0.717 292 K HN 0.325 nan 8.250 nan 0.000 0.442 293 L N 0.965 122.117 121.223 -0.118 0.000 2.027 293 L HA -0.152 4.065 4.340 -0.205 0.000 0.206 293 L C 2.087 178.869 176.870 -0.147 0.000 1.074 293 L CA 1.483 56.263 54.840 -0.101 0.000 0.745 293 L CB -0.594 41.441 42.059 -0.040 0.000 0.898 293 L HN 0.182 nan 8.230 nan 0.000 0.433 294 L N -1.380 119.695 121.223 -0.248 0.000 2.131 294 L HA -0.190 4.027 4.340 -0.205 0.000 0.210 294 L C 1.975 178.728 176.870 -0.197 0.000 1.092 294 L CA 0.851 55.530 54.840 -0.269 0.000 0.759 294 L CB -0.397 41.391 42.059 -0.452 0.000 0.903 294 L HN 0.215 nan 8.230 nan 0.000 0.435 295 L N -0.643 120.475 121.223 -0.176 0.000 2.645 295 L HA -0.020 4.197 4.340 -0.205 0.000 0.235 295 L C 2.042 178.847 176.870 -0.109 0.000 1.150 295 L CA -0.049 54.711 54.840 -0.133 0.000 0.911 295 L CB -0.189 41.798 42.059 -0.119 0.000 1.077 295 L HN 0.090 nan 8.230 nan 0.000 0.438 296 R N -0.404 120.030 120.500 -0.110 0.000 2.254 296 R HA 0.130 4.347 4.340 -0.205 0.000 0.195 296 R C 1.850 178.088 176.300 -0.104 0.000 0.957 296 R CA 0.588 56.628 56.100 -0.099 0.000 1.024 296 R CB -0.079 30.166 30.300 -0.091 0.000 0.952 296 R HN 0.266 nan 8.270 nan 0.000 0.484 297 L N 0.917 122.076 121.223 -0.108 0.000 2.072 297 L HA -0.005 4.212 4.340 -0.205 0.000 0.205 297 L C -0.687 176.123 176.870 -0.100 0.000 1.079 297 L CA 0.995 55.772 54.840 -0.105 0.000 0.752 297 L CB -1.154 40.845 42.059 -0.100 0.000 0.906 297 L HN 0.114 nan 8.230 nan 0.000 0.436 298 P HA -0.170 nan 4.420 nan 0.000 0.217 298 P C 1.453 178.701 177.300 -0.087 0.000 1.150 298 P CA 1.868 64.918 63.100 -0.085 0.000 0.832 298 P CB 0.051 31.704 31.700 -0.077 0.000 0.787 299 A N 0.062 122.829 122.820 -0.089 0.000 1.902 299 A HA -0.171 4.026 4.320 -0.205 0.000 0.217 299 A C 2.220 179.739 177.584 -0.109 0.000 1.181 299 A CA 1.595 53.577 52.037 -0.091 0.000 0.623 299 A CB -1.669 17.278 19.000 -0.087 0.000 0.818 299 A HN 0.183 nan 8.150 nan 0.000 0.443 300 L N -0.226 120.925 121.223 -0.120 0.000 2.083 300 L HA -0.118 4.099 4.340 -0.205 0.000 0.209 300 L C 2.358 179.140 176.870 -0.146 0.000 1.083 300 L CA 2.452 57.205 54.840 -0.146 0.000 0.752 300 L CB -0.615 41.352 42.059 -0.153 0.000 0.899 300 L HN 0.434 nan 8.230 nan 0.000 0.433 301 R N -0.660 119.767 120.500 -0.123 0.000 2.062 301 R HA -0.122 4.096 4.340 -0.205 0.000 0.231 301 R C 2.507 178.740 176.300 -0.112 0.000 1.136 301 R CA 2.052 58.083 56.100 -0.115 0.000 0.948 301 R CB -1.258 28.987 30.300 -0.092 0.000 0.845 301 R HN 0.445 nan 8.270 nan 0.000 0.430 302 S N -0.335 115.306 115.700 -0.098 0.000 2.359 302 S HA -0.074 4.273 4.470 -0.205 0.000 0.224 302 S C 1.959 176.497 174.600 -0.103 0.000 1.035 302 S CA 1.596 59.742 58.200 -0.089 0.000 1.018 302 S CB -0.332 62.822 63.200 -0.076 0.000 0.876 302 S HN 0.413 nan 8.310 nan 0.000 0.448 303 I N 1.143 121.642 120.570 -0.119 0.000 2.286 303 I HA -0.112 3.935 4.170 -0.205 0.000 0.248 303 I C 2.585 178.610 176.117 -0.152 0.000 1.115 303 I CA 1.022 62.238 61.300 -0.140 0.000 1.392 303 I CB -0.781 37.125 38.000 -0.157 0.000 1.065 303 I HN 0.437 nan 8.210 nan 0.000 0.418 304 G N 1.251 109.953 108.800 -0.164 0.000 2.459 304 G HA2 -0.220 3.617 3.960 -0.205 0.000 0.217 304 G HA3 -0.220 3.617 3.960 -0.205 0.000 0.217 304 G C 1.526 176.328 174.900 -0.163 0.000 1.183 304 G CA 0.410 45.396 45.100 -0.190 0.000 0.776 304 G HN 0.125 nan 8.290 nan 0.000 0.552 305 L N 0.777 121.918 121.223 -0.137 0.000 2.043 305 L HA -0.076 4.141 4.340 -0.205 0.000 0.212 305 L C 2.823 179.618 176.870 -0.126 0.000 1.075 305 L CA 1.566 56.337 54.840 -0.116 0.000 0.752 305 L CB -0.917 41.085 42.059 -0.094 0.000 0.891 305 L HN 0.218 nan 8.230 nan 0.000 0.432 306 K N -1.079 119.247 120.400 -0.124 0.000 2.057 306 K HA -0.100 4.097 4.320 -0.205 0.000 0.206 306 K C 2.252 178.788 176.600 -0.107 0.000 1.050 306 K CA 1.405 57.604 56.287 -0.147 0.000 0.935 306 K CB -0.651 31.820 32.500 -0.049 0.000 0.715 306 K HN 0.349 nan 8.250 nan 0.000 0.439 307 C N 1.477 120.747 119.300 -0.050 0.000 2.413 307 C HA -0.070 4.267 4.460 -0.205 0.000 0.277 307 C C 2.784 177.844 174.990 0.117 0.000 1.265 307 C CA 0.361 59.427 59.018 0.080 0.000 1.752 307 C CB -0.929 26.848 27.740 0.063 0.000 1.998 307 C HN 0.413 nan 8.230 nan 0.000 0.489 308 L N 0.682 121.898 121.223 -0.011 0.000 1.994 308 L HA -0.188 4.029 4.340 -0.205 0.000 0.208 308 L C 2.772 179.669 176.870 0.045 0.000 1.071 308 L CA 2.131 56.980 54.840 0.016 0.000 0.745 308 L CB -0.761 41.263 42.059 -0.057 0.000 0.892 308 L HN 0.490 nan 8.230 nan 0.000 0.431 309 E N -0.456 119.692 120.200 -0.087 0.000 2.070 309 E HA -0.300 3.927 4.350 -0.205 0.000 0.197 309 E C 1.654 178.192 176.600 -0.103 0.000 1.004 309 E CA 1.972 58.270 56.400 -0.171 0.000 0.805 309 E CB -0.171 29.293 29.700 -0.392 0.000 0.744 309 E HN 0.660 nan 8.360 nan 0.000 0.451 310 H N -0.433 118.716 119.070 0.132 0.000 2.539 310 H HA 0.245 4.677 4.556 -0.205 0.000 0.267 310 H C 0.227 175.687 175.328 0.220 0.000 0.982 310 H CA 0.298 56.441 56.048 0.158 0.000 1.146 310 H CB 0.248 30.108 29.762 0.163 0.000 1.382 310 H HN 0.082 nan 8.280 nan 0.000 0.577 311 L N 0.097 121.530 121.223 0.350 0.000 3.634 311 L HA -0.289 3.928 4.340 -0.205 0.000 0.423 311 L C 1.021 178.142 176.870 0.418 0.000 1.253 311 L CA -0.242 54.863 54.840 0.443 0.000 0.885 311 L CB -1.933 40.376 42.059 0.416 0.000 1.789 311 L HN 0.331 nan 8.230 nan 0.000 0.904 312 F N 1.025 121.123 119.950 0.247 0.000 2.091 312 F HA -0.293 4.110 4.527 -0.206 0.000 0.299 312 F C 2.064 177.950 175.800 0.143 0.000 1.103 312 F CA 2.438 60.551 58.000 0.187 0.000 1.228 312 F CB -0.226 38.888 39.000 0.189 0.000 0.984 312 F HN 0.281 nan 8.300 nan 0.000 0.477 313 F N 0.021 119.995 119.950 0.040 0.000 2.126 313 F HA -0.233 4.171 4.527 -0.204 0.000 0.299 313 F C 1.910 177.551 175.800 -0.265 0.000 1.096 313 F CA 1.780 59.674 58.000 -0.176 0.000 1.255 313 F CB -1.050 37.844 39.000 -0.177 0.000 0.997 313 F HN -0.004 nan 8.300 nan 0.000 0.479 314 F N 0.437 120.343 119.950 -0.075 0.000 2.325 314 F HA -0.041 4.364 4.527 -0.204 0.000 0.299 314 F C 2.231 177.899 175.800 -0.220 0.000 1.090 314 F CA 0.900 58.778 58.000 -0.203 0.000 1.392 314 F CB -0.480 38.526 39.000 0.011 0.000 1.053 314 F HN -0.134 nan 8.300 nan 0.000 0.521 315 K N 0.306 120.679 120.400 -0.045 0.000 2.155 315 K HA -0.058 4.139 4.320 -0.205 0.000 0.203 315 K C 1.911 178.354 176.600 -0.261 0.000 1.052 315 K CA 0.848 57.062 56.287 -0.122 0.000 0.948 315 K CB -0.157 32.284 32.500 -0.098 0.000 0.728 315 K HN 0.312 nan 8.250 nan 0.000 0.448 316 L N 0.666 121.627 121.223 -0.437 0.000 2.007 316 L HA -0.161 4.056 4.340 -0.205 0.000 0.205 316 L C 2.669 179.330 176.870 -0.348 0.000 1.073 316 L CA 0.995 55.561 54.840 -0.457 0.000 0.744 316 L CB -0.654 41.032 42.059 -0.621 0.000 0.898 316 L HN 0.141 nan 8.230 nan 0.000 0.435 317 I N -3.163 117.145 120.570 -0.437 0.000 2.830 317 I HA 0.084 4.131 4.170 -0.205 0.000 0.263 317 I C 2.007 178.009 176.117 -0.191 0.000 1.230 317 I CA 1.150 62.251 61.300 -0.331 0.000 1.480 317 I CB -1.785 35.935 38.000 -0.465 0.000 1.095 317 I HN 0.317 nan 8.210 nan 0.000 0.455 318 G N 0.161 108.864 108.800 -0.162 0.000 2.796 318 G HA2 -0.049 3.788 3.960 -0.205 0.000 0.210 318 G HA3 -0.049 3.788 3.960 -0.205 0.000 0.210 318 G C 1.088 175.939 174.900 -0.082 0.000 1.146 318 G CA 0.722 45.769 45.100 -0.088 0.000 0.779 318 G HN 0.537 nan 8.290 nan 0.000 0.535 319 D N 1.675 122.010 120.400 -0.108 0.000 2.268 319 D HA -0.178 4.339 4.640 -0.205 0.000 0.189 319 D C 1.253 177.521 176.300 -0.053 0.000 1.010 319 D CA 2.045 55.993 54.000 -0.086 0.000 0.862 319 D CB -0.251 40.486 40.800 -0.104 0.000 0.943 319 D HN 0.343 nan 8.370 nan 0.000 0.451 320 T N -2.763 111.760 114.554 -0.051 0.000 3.038 320 T HA 0.497 4.724 4.350 -0.205 0.000 0.344 320 T C -2.560 172.117 174.700 -0.039 0.000 1.054 320 T CA -1.587 60.493 62.100 -0.033 0.000 1.092 320 T CB 1.501 70.360 68.868 -0.015 0.000 1.031 320 T HN -0.117 nan 8.240 nan 0.000 0.482 321 P HA -0.095 nan 4.420 nan 0.000 0.039 321 P C -0.301 176.980 177.300 -0.031 0.000 0.533 321 P CA 0.419 63.494 63.100 -0.041 0.000 1.039 321 P CB -0.519 31.152 31.700 -0.048 0.000 1.802 322 I N 1.900 122.457 120.570 -0.021 0.000 3.137 322 I HA 0.073 4.120 4.170 -0.205 0.000 0.343 322 I C 0.319 176.438 176.117 0.004 0.000 1.394 322 I CA -0.853 60.444 61.300 -0.006 0.000 0.952 322 I CB -0.070 37.929 38.000 -0.002 0.000 1.921 322 I HN 0.103 nan 8.210 nan 0.000 0.530 323 D N 3.480 123.873 120.400 -0.011 0.000 2.389 323 D HA -0.054 4.463 4.640 -0.205 0.000 0.263 323 D C -0.475 175.870 176.300 0.075 0.000 1.255 323 D CA -0.174 53.819 54.000 -0.012 0.000 0.914 323 D CB 0.666 41.400 40.800 -0.110 0.000 1.116 323 D HN 0.523 nan 8.370 nan 0.000 0.502 324 K N 2.378 122.839 120.400 0.101 0.000 2.360 324 K HA 0.211 4.408 4.320 -0.205 0.000 0.235 324 K C -0.272 176.461 176.600 0.223 0.000 1.077 324 K CA -0.960 55.419 56.287 0.153 0.000 1.035 324 K CB -0.068 32.479 32.500 0.078 0.000 1.623 324 K HN 0.359 nan 8.250 nan 0.000 0.462 325 F N 3.365 123.311 119.950 -0.007 0.000 2.894 325 F HA 0.377 4.781 4.527 -0.205 0.000 0.310 325 F C -0.737 175.060 175.800 -0.006 0.000 1.204 325 F CA -1.810 56.187 58.000 -0.006 0.000 1.290 325 F CB -0.582 38.415 39.000 -0.006 0.000 1.317 325 F HN 0.317 nan 8.300 nan 0.000 0.545 326 L N 0.000 121.190 121.223 -0.055 0.000 2.949 326 L HA 0.000 4.217 4.340 -0.205 0.000 0.249 326 L CA 0.000 54.748 54.840 -0.154 0.000 0.813 326 L CB 0.000 41.972 42.059 -0.145 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502