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 2o4j_1_A DATA FIRST_RESID 123 DATA SEQUENCE KLSEEQQHII AILLDAHHKT YDPTYADFRD FRPPVRMXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXPLSM DATA SEQUENCE LPHLADLVSY SIQKVIGFAK MIPGFRDLTS DDQIVLLKSS AIEVIMLRSN DATA SEQUENCE QSFTMDDMSW DCGSQDYKYD VTDVSKAGHT LELIEPLIKF QVGLKKLNLH DATA SEQUENCE EEEHVLLMAI CIVSPDRPGV QDAKLVEAIQ DRLSNTLQTY IRCRHPPPGS DATA SEQUENCE HQLYAKMIQK LADLRSLNEE HSKQYRSLSF QPENSMKLTP LVLEVFGNE 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 123 K HA 0.000 nan 4.320 nan 0.000 0.191 123 K C 0.000 176.610 176.600 0.016 0.000 0.988 123 K CA 0.000 56.290 56.287 0.005 0.000 0.838 123 K CB 0.000 32.505 32.500 0.009 0.000 1.064 124 L N 2.986 124.227 121.223 0.030 0.000 2.410 124 L HA 0.360 4.700 4.340 0.000 0.000 0.273 124 L C 1.541 178.440 176.870 0.047 0.000 1.144 124 L CA -0.334 54.538 54.840 0.053 0.000 0.863 124 L CB 1.360 43.473 42.059 0.089 0.000 1.140 124 L HN 0.947 nan 8.230 nan 0.000 0.463 125 S N 1.748 117.474 115.700 0.043 0.000 2.587 125 S HA 0.012 4.483 4.470 0.000 0.000 0.260 125 S C 0.997 175.626 174.600 0.048 0.000 1.353 125 S CA -0.491 57.731 58.200 0.036 0.000 0.995 125 S CB 0.951 64.168 63.200 0.029 0.000 0.912 125 S HN 0.642 nan 8.310 nan 0.000 0.568 126 E N 0.605 120.827 120.200 0.038 0.000 2.150 126 E HA -0.138 4.212 4.350 0.000 0.000 0.193 126 E C 1.922 178.562 176.600 0.067 0.000 0.985 126 E CA 1.333 57.760 56.400 0.046 0.000 0.814 126 E CB -0.416 29.297 29.700 0.022 0.000 0.752 126 E HN 0.909 nan 8.360 nan 0.000 0.466 127 E N 0.232 120.462 120.200 0.050 0.000 2.106 127 E HA -0.202 4.149 4.350 0.000 0.000 0.192 127 E C 1.929 178.602 176.600 0.121 0.000 0.984 127 E CA 0.952 57.395 56.400 0.073 0.000 0.806 127 E CB 0.107 29.829 29.700 0.038 0.000 0.750 127 E HN 0.284 nan 8.360 nan 0.000 0.458 128 Q N -0.056 119.797 119.800 0.090 0.000 2.123 128 Q HA -0.157 4.183 4.340 0.000 0.000 0.199 128 Q C 2.246 178.307 176.000 0.102 0.000 0.966 128 Q CA 1.307 57.164 55.803 0.089 0.000 0.845 128 Q CB 0.040 28.825 28.738 0.080 0.000 0.907 128 Q HN 0.362 nan 8.270 nan 0.000 0.439 129 Q N -0.627 119.239 119.800 0.110 0.000 2.170 129 Q HA -0.219 4.121 4.340 0.000 0.000 0.203 129 Q C 1.832 177.897 176.000 0.108 0.000 0.976 129 Q CA 1.402 57.271 55.803 0.109 0.000 0.858 129 Q CB -0.116 28.683 28.738 0.102 0.000 0.907 129 Q HN 0.462 nan 8.270 nan 0.000 0.433 130 H N 0.756 119.842 119.070 0.028 0.000 2.299 130 H HA -0.070 4.487 4.556 0.000 0.000 0.302 130 H C 1.800 177.133 175.328 0.007 0.000 1.078 130 H CA 1.712 57.770 56.048 0.017 0.000 1.323 130 H CB -0.134 29.635 29.762 0.012 0.000 1.381 130 H HN 0.127 nan 8.280 nan 0.000 0.498 131 I N 0.006 120.574 120.570 -0.002 0.000 2.151 131 I HA -0.298 3.873 4.170 0.000 0.000 0.243 131 I C 2.250 178.311 176.117 -0.093 0.000 1.080 131 I CA 1.598 62.858 61.300 -0.068 0.000 1.339 131 I CB -0.297 37.712 38.000 0.015 0.000 1.039 131 I HN 0.330 nan 8.210 nan 0.000 0.409 132 I N 0.563 121.107 120.570 -0.043 0.000 2.202 132 I HA -0.265 3.905 4.170 0.000 0.000 0.242 132 I C 2.812 178.890 176.117 -0.066 0.000 1.091 132 I CA 1.294 62.563 61.300 -0.051 0.000 1.368 132 I CB -0.495 37.492 38.000 -0.020 0.000 1.058 132 I HN 0.174 nan 8.210 nan 0.000 0.410 133 A N 0.981 123.763 122.820 -0.063 0.000 1.908 133 A HA -0.200 4.120 4.320 0.000 0.000 0.218 133 A C 2.305 179.820 177.584 -0.116 0.000 1.181 133 A CA 1.657 53.655 52.037 -0.065 0.000 0.627 133 A CB -0.875 18.098 19.000 -0.044 0.000 0.818 133 A HN 0.401 nan 8.150 nan 0.000 0.445 134 I N -0.557 119.891 120.570 -0.203 0.000 2.315 134 I HA -0.217 3.953 4.170 0.000 0.000 0.248 134 I C 2.278 178.300 176.117 -0.159 0.000 1.117 134 I CA 0.915 62.090 61.300 -0.210 0.000 1.404 134 I CB -0.172 37.644 38.000 -0.307 0.000 1.071 134 I HN 0.299 nan 8.210 nan 0.000 0.419 135 L N -0.167 120.975 121.223 -0.136 0.000 2.109 135 L HA -0.157 4.183 4.340 0.000 0.000 0.207 135 L C 2.448 179.327 176.870 0.014 0.000 1.086 135 L CA 0.965 55.760 54.840 -0.075 0.000 0.760 135 L CB -0.371 41.667 42.059 -0.034 0.000 0.910 135 L HN 0.248 nan 8.230 nan 0.000 0.437 136 L N -0.182 120.993 121.223 -0.080 0.000 2.017 136 L HA -0.265 4.075 4.340 0.000 0.000 0.208 136 L C 2.245 178.851 176.870 -0.440 0.000 1.073 136 L CA 1.709 56.410 54.840 -0.231 0.000 0.745 136 L CB -0.547 41.418 42.059 -0.155 0.000 0.894 136 L HN 0.296 nan 8.230 nan 0.000 0.432 137 D N -0.130 120.157 120.400 -0.188 0.000 2.104 137 D HA -0.208 4.432 4.640 0.000 0.000 0.194 137 D C 2.140 178.427 176.300 -0.021 0.000 0.994 137 D CA 1.466 55.423 54.000 -0.071 0.000 0.830 137 D CB 0.110 40.900 40.800 -0.017 0.000 0.959 137 D HN 0.275 nan 8.370 nan 0.000 0.452 138 A N -0.562 122.255 122.820 -0.004 0.000 1.883 138 A HA -0.236 4.084 4.320 0.000 0.000 0.217 138 A C 2.163 179.920 177.584 0.288 0.000 1.186 138 A CA 2.141 54.222 52.037 0.074 0.000 0.624 138 A CB -1.244 17.699 19.000 -0.096 0.000 0.822 138 A HN 0.514 nan 8.150 nan 0.000 0.444 139 H N -0.512 118.716 119.070 0.264 0.000 2.319 139 H HA -0.176 4.380 4.556 0.001 0.000 0.299 139 H C 1.866 177.308 175.328 0.191 0.000 1.092 139 H CA 2.337 58.502 56.048 0.195 0.000 1.302 139 H CB -0.557 29.233 29.762 0.047 0.000 1.373 139 H HN 0.773 nan 8.280 nan 0.000 0.497 140 H N -0.339 118.758 119.070 0.045 0.000 2.422 140 H HA -0.058 4.499 4.556 0.000 0.000 0.298 140 H C 1.942 177.260 175.328 -0.016 0.000 1.098 140 H CA 1.037 57.067 56.048 -0.030 0.000 1.315 140 H CB 0.187 29.964 29.762 0.024 0.000 1.382 140 H HN 0.308 nan 8.280 nan 0.000 0.523 141 K N 0.210 120.687 120.400 0.129 0.000 2.366 141 K HA -0.033 4.288 4.320 0.000 0.000 0.198 141 K C 1.320 177.955 176.600 0.058 0.000 1.044 141 K CA 1.441 57.776 56.287 0.081 0.000 0.973 141 K CB 0.428 32.967 32.500 0.065 0.000 0.767 141 K HN 0.392 nan 8.250 nan 0.000 0.475 142 T N -3.556 111.039 114.554 0.069 0.000 3.043 142 T HA 0.090 4.441 4.350 0.000 0.000 0.272 142 T C -0.453 174.279 174.700 0.054 0.000 0.990 142 T CA -0.453 61.682 62.100 0.059 0.000 0.897 142 T CB 0.013 68.957 68.868 0.127 0.000 1.111 142 T HN 0.030 nan 8.240 nan 0.000 0.529 143 Y N 2.233 122.456 120.300 -0.127 0.000 2.445 143 Y HA 0.499 5.050 4.550 0.001 0.000 0.332 143 Y C -1.435 174.384 175.900 -0.136 0.000 1.037 143 Y CA -1.823 56.196 58.100 -0.134 0.000 1.296 143 Y CB 1.141 39.355 38.460 -0.410 0.000 1.099 143 Y HN 0.070 nan 8.280 nan 0.000 0.496 144 D N 8.035 128.286 120.400 -0.248 0.000 2.365 144 D HA 0.257 4.897 4.640 0.000 0.000 0.237 144 D C -1.956 173.991 176.300 -0.588 0.000 1.190 144 D CA -2.464 51.382 54.000 -0.257 0.000 0.867 144 D CB 1.586 42.290 40.800 -0.160 0.000 1.050 144 D HN 0.292 nan 8.370 nan 0.000 0.491 145 P HA -0.040 nan 4.420 nan 0.000 0.242 145 P C 0.949 177.798 177.300 -0.753 0.000 1.197 145 P CA 0.605 63.372 63.100 -0.555 0.000 0.765 145 P CB -0.002 31.636 31.700 -0.103 0.000 0.936 146 T N -5.357 108.857 114.554 -0.566 0.000 3.057 146 T HA -0.053 4.297 4.350 0.000 0.000 0.254 146 T C 0.715 175.227 174.700 -0.314 0.000 1.094 146 T CA -0.107 61.794 62.100 -0.331 0.000 1.088 146 T CB -1.174 67.593 68.868 -0.168 0.000 0.934 146 T HN 0.037 nan 8.240 nan 0.000 0.497 147 Y N 0.120 120.232 120.300 -0.314 0.000 3.589 147 Y HA -0.272 4.278 4.550 0.000 0.000 0.218 147 Y C 1.721 177.328 175.900 -0.489 0.000 1.234 147 Y CA -0.123 57.580 58.100 -0.662 0.000 1.576 147 Y CB -2.350 35.423 38.460 -1.145 0.000 1.487 147 Y HN 0.438 nan 8.280 nan 0.000 0.616 148 A N -0.199 122.521 122.820 -0.166 0.000 1.972 148 A HA -0.187 4.133 4.320 0.000 0.000 0.219 148 A C 1.921 179.444 177.584 -0.103 0.000 1.169 148 A CA 1.835 53.817 52.037 -0.092 0.000 0.635 148 A CB -0.223 18.743 19.000 -0.057 0.000 0.810 148 A HN 0.518 nan 8.150 nan 0.000 0.446 149 D N -0.829 119.507 120.400 -0.108 0.000 2.348 149 D HA -0.052 4.588 4.640 0.000 0.000 0.216 149 D C 1.074 177.033 176.300 -0.568 0.000 0.970 149 D CA 0.490 54.373 54.000 -0.195 0.000 0.889 149 D CB -0.318 40.438 40.800 -0.074 0.000 0.912 149 D HN 0.418 nan 8.370 nan 0.000 0.524 150 F N 1.408 120.754 119.950 -1.006 0.000 2.333 150 F HA -0.103 4.424 4.527 0.000 0.000 0.300 150 F C 2.800 177.944 175.800 -1.093 0.000 1.083 150 F CA 0.580 57.587 58.000 -1.654 0.000 1.395 150 F CB -1.139 37.029 39.000 -1.387 0.000 1.056 150 F HN 0.029 nan 8.300 nan 0.000 0.529 151 R N 0.332 120.643 120.500 -0.315 0.000 2.193 151 R HA -0.132 4.209 4.340 0.000 0.000 0.229 151 R C 1.576 177.835 176.300 -0.069 0.000 1.110 151 R CA 1.873 57.948 56.100 -0.042 0.000 0.988 151 R CB -1.537 28.788 30.300 0.042 0.000 0.871 151 R HN 0.242 nan 8.270 nan 0.000 0.458 152 D N -0.691 119.593 120.400 -0.194 0.000 2.317 152 D HA 0.076 4.717 4.640 0.000 0.000 0.211 152 D C 0.109 176.486 176.300 0.129 0.000 0.966 152 D CA 0.165 54.151 54.000 -0.024 0.000 0.876 152 D CB -0.170 40.639 40.800 0.014 0.000 0.927 152 D HN 0.603 nan 8.370 nan 0.000 0.519 153 F N 1.084 121.001 119.950 -0.055 0.000 2.410 153 F HA 0.251 4.779 4.527 0.000 0.000 0.334 153 F C 1.415 177.255 175.800 0.067 0.000 1.134 153 F CA -1.196 56.756 58.000 -0.079 0.000 1.227 153 F CB 0.654 39.478 39.000 -0.292 0.000 1.194 153 F HN -0.525 nan 8.300 nan 0.000 0.571 154 R N 2.435 123.088 120.500 0.254 0.000 2.583 154 R HA 0.025 4.365 4.340 0.000 0.000 0.274 154 R C -2.301 174.209 176.300 0.350 0.000 0.998 154 R CA -1.157 55.075 56.100 0.219 0.000 1.081 154 R CB -0.348 30.032 30.300 0.132 0.000 0.940 154 R HN 0.243 nan 8.270 nan 0.000 0.413 155 P HA 0.053 nan 4.420 nan 0.000 0.269 155 P C -2.484 174.895 177.300 0.132 0.000 1.209 155 P CA -1.339 61.888 63.100 0.212 0.000 0.776 155 P CB 0.117 31.888 31.700 0.118 0.000 0.876 156 P HA 0.117 nan 4.420 nan 0.000 0.276 156 P C -0.696 176.603 177.300 -0.001 0.000 1.230 156 P CA 0.109 63.141 63.100 -0.114 0.000 0.776 156 P CB 0.535 32.063 31.700 -0.286 0.000 0.888 157 V N 5.278 125.217 119.914 0.041 0.000 2.531 157 V HA 0.416 4.536 4.120 0.000 0.000 0.301 157 V C 0.364 176.484 176.094 0.043 0.000 1.034 157 V CA -0.570 61.751 62.300 0.036 0.000 0.865 157 V CB 1.817 33.664 31.823 0.039 0.000 0.995 157 V HN 0.442 nan 8.190 nan 0.000 0.424 158 R N 4.887 125.406 120.500 0.032 0.000 2.415 158 R HA 0.865 5.206 4.340 0.000 0.000 0.292 158 R C -0.300 176.016 176.300 0.027 0.000 1.295 158 R CA -0.012 56.111 56.100 0.038 0.000 1.137 158 R CB 1.674 31.996 30.300 0.037 0.000 1.135 158 R HN 0.881 nan 8.270 nan 0.000 0.560 220 L N 0.899 122.125 121.223 0.005 0.000 3.471 220 L HA -0.157 4.183 4.340 0.000 0.000 0.454 220 L C 1.169 178.050 176.870 0.019 0.000 1.286 220 L CA 0.404 55.246 54.840 0.004 0.000 0.872 220 L CB -2.415 39.633 42.059 -0.018 0.000 1.842 220 L HN 0.497 nan 8.230 nan 0.000 0.801 221 S N -1.532 114.187 115.700 0.031 0.000 2.447 221 S HA -0.023 4.448 4.470 0.000 0.000 0.233 221 S C 1.496 176.132 174.600 0.061 0.000 1.006 221 S CA 0.880 59.105 58.200 0.041 0.000 0.957 221 S CB 0.043 63.267 63.200 0.040 0.000 0.773 221 S HN 0.527 nan 8.310 nan 0.000 0.507 222 M N 0.552 120.194 119.600 0.071 0.000 2.495 222 M HA 0.359 4.839 4.480 0.000 0.000 0.237 222 M C 1.552 177.904 176.300 0.087 0.000 1.131 222 M CA 0.066 55.429 55.300 0.105 0.000 1.032 222 M CB -0.664 32.011 32.600 0.125 0.000 1.513 222 M HN 0.367 nan 8.290 nan 0.000 0.488 223 L N 1.976 123.229 121.223 0.049 0.000 2.012 223 L HA -0.064 4.276 4.340 0.000 0.000 0.210 223 L C -0.836 176.046 176.870 0.019 0.000 1.073 223 L CA 2.441 57.295 54.840 0.023 0.000 0.748 223 L CB -1.758 40.301 42.059 0.000 0.000 0.891 223 L HN 0.074 nan 8.230 nan 0.000 0.431 224 P HA -0.207 nan 4.420 nan 0.000 0.214 224 P C 1.308 178.620 177.300 0.020 0.000 1.163 224 P CA 1.834 64.951 63.100 0.029 0.000 0.889 224 P CB -0.140 31.594 31.700 0.056 0.000 0.790 225 H N -0.633 118.432 119.070 -0.008 0.000 2.321 225 H HA -0.044 4.513 4.556 0.000 0.000 0.300 225 H C 1.823 177.053 175.328 -0.164 0.000 1.087 225 H CA 1.517 57.557 56.048 -0.013 0.000 1.319 225 H CB -0.856 28.968 29.762 0.104 0.000 1.379 225 H HN -0.040 nan 8.280 nan 0.000 0.501 226 L N -0.540 120.602 121.223 -0.136 0.000 2.240 226 L HA 0.002 4.342 4.340 0.000 0.000 0.211 226 L C 2.731 179.431 176.870 -0.283 0.000 1.106 226 L CA 0.690 55.361 54.840 -0.283 0.000 0.793 226 L CB -0.547 41.418 42.059 -0.157 0.000 0.927 226 L HN 0.410 nan 8.230 nan 0.000 0.446 227 A N 0.058 122.772 122.820 -0.177 0.000 1.902 227 A HA -0.223 4.097 4.320 0.000 0.000 0.217 227 A C 1.886 179.302 177.584 -0.279 0.000 1.181 227 A CA 1.907 53.863 52.037 -0.134 0.000 0.623 227 A CB -0.403 18.569 19.000 -0.046 0.000 0.818 227 A HN 0.307 nan 8.150 nan 0.000 0.443 228 D N -0.582 119.555 120.400 -0.437 0.000 2.144 228 D HA -0.095 4.545 4.640 0.000 0.000 0.200 228 D C 1.843 177.386 176.300 -1.262 0.000 0.978 228 D CA 1.053 54.629 54.000 -0.707 0.000 0.833 228 D CB -0.331 40.051 40.800 -0.696 0.000 0.961 228 D HN 0.342 nan 8.370 nan 0.000 0.470 229 L N 0.598 121.007 121.223 -1.357 0.000 2.017 229 L HA -0.141 4.199 4.340 0.000 0.000 0.208 229 L C 2.161 178.692 176.870 -0.565 0.000 1.073 229 L CA 1.456 55.577 54.840 -1.199 0.000 0.745 229 L CB -0.638 40.885 42.059 -0.894 0.000 0.894 229 L HN -0.120 nan 8.230 nan 0.000 0.432 230 V N -1.064 118.612 119.914 -0.397 0.000 2.343 230 V HA -0.273 3.847 4.120 0.000 0.000 0.247 230 V C 2.751 178.757 176.094 -0.146 0.000 1.051 230 V CA 1.838 64.029 62.300 -0.181 0.000 1.036 230 V CB -0.759 31.032 31.823 -0.055 0.000 0.654 230 V HN 0.594 nan 8.190 nan 0.000 0.451 231 S N -1.292 114.292 115.700 -0.194 0.000 2.359 231 S HA -0.280 4.191 4.470 0.000 0.000 0.224 231 S C 1.974 176.506 174.600 -0.113 0.000 1.035 231 S CA 2.171 60.275 58.200 -0.160 0.000 1.018 231 S CB -0.456 62.648 63.200 -0.161 0.000 0.876 231 S HN 0.705 nan 8.310 nan 0.000 0.448 232 Y N 1.743 121.870 120.300 -0.288 0.000 2.207 232 Y HA -0.123 4.428 4.550 0.000 0.000 0.287 232 Y C 2.502 178.352 175.900 -0.083 0.000 1.156 232 Y CA 1.941 59.950 58.100 -0.152 0.000 1.182 232 Y CB -0.561 37.812 38.460 -0.145 0.000 0.979 232 Y HN 0.245 nan 8.280 nan 0.000 0.521 233 S N 0.425 116.141 115.700 0.025 0.000 2.387 233 S HA -0.128 4.342 4.470 0.000 0.000 0.226 233 S C 1.964 176.519 174.600 -0.075 0.000 1.026 233 S CA 1.388 59.591 58.200 0.005 0.000 0.972 233 S CB -0.401 62.830 63.200 0.050 0.000 0.814 233 S HN 0.489 nan 8.310 nan 0.000 0.477 234 I N 1.801 122.310 120.570 -0.102 0.000 2.163 234 I HA -0.279 3.891 4.170 0.000 0.000 0.243 234 I C 2.689 178.730 176.117 -0.127 0.000 1.085 234 I CA 1.301 62.524 61.300 -0.128 0.000 1.347 234 I CB -0.387 37.492 38.000 -0.202 0.000 1.044 234 I HN 0.344 nan 8.210 nan 0.000 0.408 235 Q N 0.446 120.154 119.800 -0.154 0.000 2.096 235 Q HA -0.218 4.123 4.340 0.000 0.000 0.204 235 Q C 2.212 178.122 176.000 -0.150 0.000 0.982 235 Q CA 1.231 56.943 55.803 -0.152 0.000 0.850 235 Q CB -0.073 28.557 28.738 -0.179 0.000 0.901 235 Q HN 0.394 nan 8.270 nan 0.000 0.422 236 K N 0.141 120.419 120.400 -0.204 0.000 2.097 236 K HA -0.059 4.261 4.320 0.000 0.000 0.205 236 K C 2.114 178.708 176.600 -0.010 0.000 1.050 236 K CA 0.714 56.921 56.287 -0.133 0.000 0.938 236 K CB -0.459 31.930 32.500 -0.185 0.000 0.718 236 K HN 0.086 nan 8.250 nan 0.000 0.442 237 V N 1.919 121.824 119.914 -0.015 0.000 2.343 237 V HA -0.210 3.911 4.120 0.000 0.000 0.247 237 V C 2.320 178.432 176.094 0.030 0.000 1.051 237 V CA 1.394 63.709 62.300 0.025 0.000 1.036 237 V CB -0.409 31.408 31.823 -0.010 0.000 0.654 237 V HN 0.170 nan 8.190 nan 0.000 0.451 238 I N 0.661 121.216 120.570 -0.026 0.000 2.226 238 I HA -0.164 4.007 4.170 0.000 0.000 0.245 238 I C 2.587 178.675 176.117 -0.049 0.000 1.100 238 I CA 1.737 63.010 61.300 -0.046 0.000 1.374 238 I CB -0.925 37.050 38.000 -0.041 0.000 1.057 238 I HN 0.390 nan 8.210 nan 0.000 0.413 239 G N 0.484 109.274 108.800 -0.018 0.000 2.422 239 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 239 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 239 G C 1.617 176.521 174.900 0.007 0.000 1.146 239 G CA 0.513 45.608 45.100 -0.009 0.000 0.769 239 G HN 0.371 nan 8.290 nan 0.000 0.547 240 F N 2.317 122.210 119.950 -0.096 0.000 2.113 240 F HA 0.155 4.683 4.527 0.000 0.000 0.297 240 F C 2.761 178.440 175.800 -0.202 0.000 1.103 240 F CA 1.361 59.303 58.000 -0.097 0.000 1.248 240 F CB -0.274 38.704 39.000 -0.037 0.000 0.999 240 F HN 0.211 nan 8.300 nan 0.000 0.475 241 A N 0.705 123.380 122.820 -0.242 0.000 1.940 241 A HA -0.233 4.087 4.320 0.000 0.000 0.219 241 A C 2.204 179.225 177.584 -0.938 0.000 1.176 241 A CA 1.957 53.568 52.037 -0.710 0.000 0.631 241 A CB -0.764 17.771 19.000 -0.775 0.000 0.814 241 A HN 0.507 nan 8.150 nan 0.000 0.446 242 K N -0.868 119.246 120.400 -0.478 0.000 2.280 242 K HA -0.015 4.306 4.320 0.000 0.000 0.202 242 K C 1.676 178.209 176.600 -0.111 0.000 1.047 242 K CA 1.399 57.601 56.287 -0.140 0.000 0.942 242 K CB -0.233 32.259 32.500 -0.014 0.000 0.739 242 K HN 0.553 nan 8.250 nan 0.000 0.457 243 M N 0.684 120.133 119.600 -0.251 0.000 2.541 243 M HA 0.087 4.567 4.480 0.000 0.000 0.252 243 M C 0.395 176.523 176.300 -0.286 0.000 1.125 243 M CA 0.307 55.466 55.300 -0.234 0.000 1.091 243 M CB 0.067 32.520 32.600 -0.246 0.000 1.420 243 M HN -0.011 nan 8.290 nan 0.000 0.486 244 I N 2.906 123.247 120.570 -0.382 0.000 2.662 244 I HA 0.007 4.177 4.170 0.000 0.000 0.285 244 I C -2.038 174.036 176.117 -0.072 0.000 1.161 244 I CA -1.609 59.521 61.300 -0.284 0.000 1.415 244 I CB -0.228 37.610 38.000 -0.270 0.000 1.385 244 I HN -0.217 nan 8.210 nan 0.000 0.552 245 P HA 0.002 nan 4.420 nan 0.000 0.261 245 P C 0.872 178.199 177.300 0.045 0.000 1.183 245 P CA 0.811 63.915 63.100 0.006 0.000 0.761 245 P CB 0.644 32.354 31.700 0.016 0.000 0.785 246 G N 2.869 111.704 108.800 0.059 0.000 2.284 246 G HA2 -0.381 3.579 3.960 0.000 0.000 0.230 246 G HA3 -0.381 3.579 3.960 0.000 0.000 0.230 246 G C 0.945 175.887 174.900 0.071 0.000 1.021 246 G CA 0.163 45.295 45.100 0.054 0.000 0.619 246 G HN 0.482 nan 8.290 nan 0.000 0.510 247 F N 2.952 122.876 119.950 -0.043 0.000 2.154 247 F HA -0.117 4.410 4.527 0.000 0.000 0.301 247 F C 2.827 178.606 175.800 -0.034 0.000 1.087 247 F CA 2.536 60.510 58.000 -0.043 0.000 1.274 247 F CB -0.105 38.855 39.000 -0.066 0.000 1.009 247 F HN 0.420 nan 8.300 nan 0.000 0.485 248 R N -0.287 120.263 120.500 0.084 0.000 2.193 248 R HA -0.123 4.217 4.340 0.000 0.000 0.229 248 R C 1.031 177.292 176.300 -0.064 0.000 1.110 248 R CA 1.734 57.840 56.100 0.009 0.000 0.988 248 R CB -0.836 29.491 30.300 0.043 0.000 0.871 248 R HN 0.203 nan 8.270 nan 0.000 0.458 249 D N 0.870 121.229 120.400 -0.068 0.000 2.355 249 D HA 0.103 4.743 4.640 0.000 0.000 0.218 249 D C 0.553 176.788 176.300 -0.109 0.000 1.004 249 D CA 0.351 54.310 54.000 -0.067 0.000 0.880 249 D CB 0.153 40.931 40.800 -0.038 0.000 0.911 249 D HN 0.225 nan 8.370 nan 0.000 0.528 250 L N 1.000 122.107 121.223 -0.193 0.000 2.439 250 L HA 0.164 4.504 4.340 0.000 0.000 0.261 250 L C 1.201 177.952 176.870 -0.199 0.000 1.153 250 L CA -0.534 54.169 54.840 -0.228 0.000 0.808 250 L CB 0.810 42.633 42.059 -0.394 0.000 1.126 250 L HN -0.051 nan 8.230 nan 0.000 0.460 251 T N -2.224 112.239 114.554 -0.151 0.000 2.900 251 T HA 0.022 4.372 4.350 0.000 0.000 0.307 251 T C 1.271 175.890 174.700 -0.135 0.000 1.065 251 T CA -0.190 61.841 62.100 -0.115 0.000 1.105 251 T CB 1.207 70.027 68.868 -0.080 0.000 0.979 251 T HN 0.767 nan 8.240 nan 0.000 0.544 252 S N 1.197 116.839 115.700 -0.096 0.000 2.383 252 S HA -0.197 4.273 4.470 0.000 0.000 0.229 252 S C 1.411 175.972 174.600 -0.065 0.000 1.030 252 S CA 1.473 59.626 58.200 -0.078 0.000 1.002 252 S CB -0.825 62.349 63.200 -0.044 0.000 0.829 252 S HN 0.781 nan 8.310 nan 0.000 0.467 253 D N 1.966 122.332 120.400 -0.055 0.000 2.126 253 D HA -0.107 4.533 4.640 0.000 0.000 0.190 253 D C 1.694 177.964 176.300 -0.050 0.000 1.001 253 D CA 1.644 55.619 54.000 -0.043 0.000 0.841 253 D CB -0.580 40.198 40.800 -0.036 0.000 0.949 253 D HN 0.425 nan 8.370 nan 0.000 0.446 254 D N -0.085 120.269 120.400 -0.078 0.000 2.149 254 D HA -0.078 4.562 4.640 0.000 0.000 0.201 254 D C 2.161 178.397 176.300 -0.107 0.000 0.972 254 D CA 0.526 54.475 54.000 -0.085 0.000 0.835 254 D CB -0.155 40.582 40.800 -0.105 0.000 0.966 254 D HN 0.362 nan 8.370 nan 0.000 0.476 255 Q N 0.204 119.892 119.800 -0.186 0.000 2.061 255 Q HA -0.137 4.204 4.340 0.000 0.000 0.204 255 Q C 2.462 178.492 176.000 0.050 0.000 0.984 255 Q CA 0.918 56.610 55.803 -0.185 0.000 0.846 255 Q CB -0.055 28.530 28.738 -0.255 0.000 0.902 255 Q HN 0.355 nan 8.270 nan 0.000 0.421 256 I N -0.006 120.571 120.570 0.013 0.000 2.127 256 I HA -0.291 3.879 4.170 0.000 0.000 0.241 256 I C 2.297 178.431 176.117 0.029 0.000 1.075 256 I CA 0.983 62.298 61.300 0.026 0.000 1.334 256 I CB -0.379 37.622 38.000 0.002 0.000 1.040 256 I HN 0.054 nan 8.210 nan 0.000 0.405 257 V N 1.126 121.049 119.914 0.015 0.000 2.332 257 V HA -0.293 3.827 4.120 0.000 0.000 0.248 257 V C 2.364 178.483 176.094 0.042 0.000 1.055 257 V CA 1.835 64.147 62.300 0.020 0.000 1.038 257 V CB -0.478 31.350 31.823 0.008 0.000 0.651 257 V HN 0.373 nan 8.190 nan 0.000 0.450 258 L N -1.211 120.052 121.223 0.067 0.000 2.093 258 L HA -0.142 4.198 4.340 0.000 0.000 0.208 258 L C 2.349 179.286 176.870 0.113 0.000 1.085 258 L CA 1.307 56.211 54.840 0.107 0.000 0.755 258 L CB -0.430 41.735 42.059 0.177 0.000 0.904 258 L HN 0.298 nan 8.230 nan 0.000 0.435 259 L N -0.515 120.783 121.223 0.126 0.000 2.072 259 L HA -0.168 4.172 4.340 0.000 0.000 0.205 259 L C 2.667 179.552 176.870 0.024 0.000 1.079 259 L CA 1.219 56.105 54.840 0.078 0.000 0.752 259 L CB -0.350 41.762 42.059 0.088 0.000 0.906 259 L HN 0.145 nan 8.230 nan 0.000 0.436 260 K N -0.143 120.266 120.400 0.016 0.000 2.032 260 K HA -0.175 4.145 4.320 0.000 0.000 0.209 260 K C 2.301 178.927 176.600 0.044 0.000 1.048 260 K CA 1.892 58.178 56.287 -0.001 0.000 0.927 260 K CB -0.198 32.304 32.500 0.003 0.000 0.712 260 K HN 0.393 nan 8.250 nan 0.000 0.441 261 S N 0.205 115.933 115.700 0.047 0.000 2.428 261 S HA -0.082 4.388 4.470 0.000 0.000 0.230 261 S C 1.953 176.582 174.600 0.048 0.000 1.014 261 S CA 1.291 59.522 58.200 0.051 0.000 0.957 261 S CB -0.030 63.193 63.200 0.038 0.000 0.784 261 S HN 0.285 nan 8.310 nan 0.000 0.499 262 S N 0.980 116.707 115.700 0.045 0.000 2.502 262 S HA 0.524 4.995 4.470 0.000 0.000 0.215 262 S C 1.955 176.569 174.600 0.024 0.000 1.009 262 S CA 0.248 58.465 58.200 0.027 0.000 0.908 262 S CB -0.302 62.917 63.200 0.032 0.000 0.801 262 S HN 0.631 nan 8.310 nan 0.000 0.505 263 A N 2.565 125.413 122.820 0.047 0.000 1.869 263 A HA -0.109 4.211 4.320 0.000 0.000 0.218 263 A C 2.099 179.722 177.584 0.065 0.000 1.203 263 A CA 1.959 54.021 52.037 0.042 0.000 0.638 263 A CB -1.075 17.918 19.000 -0.012 0.000 0.831 263 A HN 0.542 nan 8.150 nan 0.000 0.450 264 I N 0.053 120.693 120.570 0.116 0.000 2.361 264 I HA -0.204 3.966 4.170 0.000 0.000 0.251 264 I C 2.226 178.251 176.117 -0.154 0.000 1.133 264 I CA 1.848 63.093 61.300 -0.092 0.000 1.413 264 I CB -0.348 37.386 38.000 -0.444 0.000 1.073 264 I HN 0.486 nan 8.210 nan 0.000 0.424 265 E N -0.600 119.531 120.200 -0.115 0.000 2.072 265 E HA -0.158 4.192 4.350 0.000 0.000 0.191 265 E C 2.236 178.777 176.600 -0.098 0.000 0.985 265 E CA 1.577 57.891 56.400 -0.144 0.000 0.801 265 E CB -0.148 29.487 29.700 -0.109 0.000 0.750 265 E HN 0.360 nan 8.360 nan 0.000 0.452 266 V N 1.488 121.367 119.914 -0.059 0.000 2.427 266 V HA -0.225 3.895 4.120 0.000 0.000 0.248 266 V C 2.214 178.293 176.094 -0.025 0.000 1.051 266 V CA 1.322 63.589 62.300 -0.055 0.000 1.048 266 V CB -0.434 31.356 31.823 -0.055 0.000 0.666 266 V HN 0.244 nan 8.190 nan 0.000 0.456 267 I N -0.633 119.925 120.570 -0.020 0.000 2.226 267 I HA -0.293 3.877 4.170 0.000 0.000 0.245 267 I C 2.531 178.665 176.117 0.028 0.000 1.100 267 I CA 1.821 63.127 61.300 0.009 0.000 1.374 267 I CB -0.303 37.678 38.000 -0.033 0.000 1.057 267 I HN 0.257 nan 8.210 nan 0.000 0.413 268 M N 0.044 119.624 119.600 -0.034 0.000 2.086 268 M HA -0.232 4.248 4.480 0.000 0.000 0.261 268 M C 2.365 178.796 176.300 0.219 0.000 1.067 268 M CA 1.944 57.259 55.300 0.024 0.000 1.116 268 M CB -0.374 32.115 32.600 -0.185 0.000 1.348 268 M HN 0.216 nan 8.290 nan 0.000 0.407 269 L N 0.005 121.324 121.223 0.159 0.000 1.989 269 L HA -0.242 4.098 4.340 0.000 0.000 0.211 269 L C 2.782 179.788 176.870 0.227 0.000 1.071 269 L CA 1.618 56.587 54.840 0.215 0.000 0.749 269 L CB -0.705 41.371 42.059 0.029 0.000 0.890 269 L HN 0.379 nan 8.230 nan 0.000 0.431 270 R N -0.085 120.510 120.500 0.159 0.000 2.189 270 R HA -0.102 4.238 4.340 0.000 0.000 0.223 270 R C 2.156 178.704 176.300 0.412 0.000 1.092 270 R CA 1.434 57.685 56.100 0.252 0.000 0.989 270 R CB -0.708 29.746 30.300 0.257 0.000 0.876 270 R HN 0.397 nan 8.270 nan 0.000 0.457 271 S N 0.546 116.498 115.700 0.420 0.000 2.507 271 S HA -0.139 4.332 4.470 0.000 0.000 0.235 271 S C 1.670 176.653 174.600 0.637 0.000 0.988 271 S CA 0.858 59.393 58.200 0.558 0.000 0.944 271 S CB -0.570 62.893 63.200 0.439 0.000 0.762 271 S HN 0.521 nan 8.310 nan 0.000 0.526 272 N N 1.232 120.201 118.700 0.448 0.000 2.364 272 N HA -0.183 4.557 4.740 0.000 0.000 0.183 272 N C 1.923 177.585 175.510 0.253 0.000 1.022 272 N CA 1.105 54.341 53.050 0.310 0.000 0.883 272 N CB -0.206 38.390 38.487 0.182 0.000 0.965 272 N HN 0.732 nan 8.380 nan 0.000 0.438 273 Q N 0.410 120.338 119.800 0.213 0.000 2.167 273 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 273 Q C 1.777 177.965 176.000 0.314 0.000 0.970 273 Q CA 1.594 57.469 55.803 0.119 0.000 0.855 273 Q CB 0.086 28.751 28.738 -0.121 0.000 0.911 273 Q HN 0.400 nan 8.270 nan 0.000 0.438 274 S N -1.044 114.946 115.700 0.483 0.000 2.503 274 S HA 0.056 4.526 4.470 0.000 0.000 0.217 274 S C 0.407 175.195 174.600 0.314 0.000 0.999 274 S CA -0.656 57.802 58.200 0.430 0.000 0.914 274 S CB -0.188 63.258 63.200 0.410 0.000 0.782 274 S HN 0.342 nan 8.310 nan 0.000 0.520 275 F N 3.272 123.318 119.950 0.160 0.000 2.572 275 F HA 0.445 4.972 4.527 0.000 0.000 0.370 275 F C 0.400 176.140 175.800 -0.100 0.000 1.103 275 F CA 0.594 58.505 58.000 -0.148 0.000 1.286 275 F CB 0.869 39.682 39.000 -0.312 0.000 1.105 275 F HN 0.081 nan 8.300 nan 0.000 0.583 276 T N 6.918 120.929 114.554 -0.905 0.000 2.886 276 T HA 0.315 4.665 4.350 0.000 0.000 0.292 276 T C 0.601 174.841 174.700 -0.768 0.000 1.012 276 T CA -0.769 60.994 62.100 -0.562 0.000 0.982 276 T CB 1.160 69.846 68.868 -0.303 0.000 1.018 276 T HN 0.769 nan 8.240 nan 0.000 0.451 277 M N 2.381 121.778 119.600 -0.339 0.000 2.595 277 M HA 0.071 4.551 4.480 0.000 0.000 0.248 277 M C 1.117 177.319 176.300 -0.163 0.000 1.119 277 M CA 0.365 55.549 55.300 -0.192 0.000 1.079 277 M CB -0.031 32.563 32.600 -0.010 0.000 1.472 277 M HN 0.620 nan 8.290 nan 0.000 0.501 278 D N 1.901 122.198 120.400 -0.172 0.000 2.133 278 D HA -0.184 4.456 4.640 0.000 0.000 0.192 278 D C 0.964 177.190 176.300 -0.123 0.000 1.001 278 D CA 1.623 55.550 54.000 -0.122 0.000 0.844 278 D CB -0.126 40.607 40.800 -0.112 0.000 0.944 278 D HN 0.537 nan 8.370 nan 0.000 0.447 279 D N -1.888 118.404 120.400 -0.180 0.000 2.672 279 D HA -0.012 4.628 4.640 0.000 0.000 0.287 279 D C 0.042 176.228 176.300 -0.189 0.000 1.559 279 D CA -0.212 53.702 54.000 -0.142 0.000 0.796 279 D CB -0.047 40.690 40.800 -0.105 0.000 1.181 279 D HN -0.163 nan 8.370 nan 0.000 0.458 280 M N 0.523 119.928 119.600 -0.324 0.000 2.353 280 M HA -0.167 4.313 4.480 0.000 0.000 0.202 280 M C -0.477 175.572 176.300 -0.419 0.000 0.434 280 M CA 0.753 55.847 55.300 -0.343 0.000 0.477 280 M CB -3.086 29.497 32.600 -0.027 0.000 1.592 280 M HN 0.524 nan 8.290 nan 0.000 0.895 281 S N -1.891 113.382 115.700 -0.712 0.000 2.661 281 S HA 0.810 5.280 4.470 0.000 0.000 0.285 281 S C -0.899 173.464 174.600 -0.396 0.000 1.138 281 S CA -0.905 57.092 58.200 -0.337 0.000 0.855 281 S CB 2.338 65.487 63.200 -0.085 0.000 1.136 281 S HN 0.450 nan 8.310 nan 0.000 0.484 282 W N 1.873 123.243 121.300 0.117 0.000 2.308 282 W HA 0.331 4.991 4.660 0.001 0.000 0.311 282 W C -0.607 175.946 176.519 0.056 0.000 1.088 282 W CA -0.285 57.178 57.345 0.198 0.000 1.309 282 W CB 1.299 31.009 29.460 0.417 0.000 1.229 282 W HN 0.781 nan 8.180 nan 0.000 0.427 283 D N 3.008 123.490 120.400 0.137 0.000 2.454 283 D HA 0.230 4.871 4.640 0.000 0.000 0.225 283 D C -0.174 176.096 176.300 -0.051 0.000 1.081 283 D CA -0.335 53.667 54.000 0.004 0.000 0.864 283 D CB 0.578 41.358 40.800 -0.034 0.000 1.040 283 D HN 0.149 nan 8.370 nan 0.000 0.517 284 C N 3.145 122.348 119.300 -0.162 0.000 2.470 284 C HA 0.677 5.137 4.460 0.000 0.000 0.311 284 C C 1.581 176.493 174.990 -0.131 0.000 1.387 284 C CA 0.083 58.804 59.018 -0.497 0.000 1.783 284 C CB -0.798 26.497 27.740 -0.741 0.000 2.416 284 C HN 0.894 nan 8.230 nan 0.000 0.558 285 G N 1.133 109.933 108.800 0.000 0.000 2.278 285 G HA2 -0.142 3.819 3.960 0.000 0.000 0.210 285 G HA3 -0.142 3.819 3.960 0.000 0.000 0.210 285 G C 0.126 175.030 174.900 0.007 0.000 1.000 285 G CA 0.367 45.504 45.100 0.062 0.000 0.635 285 G HN 0.953 nan 8.290 nan 0.000 0.495 286 S N -1.070 114.607 115.700 -0.038 0.000 2.596 286 S HA 0.661 5.132 4.470 0.000 0.000 0.270 286 S C 0.531 175.026 174.600 -0.176 0.000 1.155 286 S CA 0.083 58.210 58.200 -0.122 0.000 0.827 286 S CB 1.908 64.988 63.200 -0.199 0.000 1.130 286 S HN -0.017 nan 8.310 nan 0.000 0.467 287 Q N 0.934 120.630 119.800 -0.173 0.000 2.112 287 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 287 Q C 1.010 176.876 176.000 -0.224 0.000 0.987 287 Q CA 2.148 57.853 55.803 -0.164 0.000 0.858 287 Q CB -0.686 27.976 28.738 -0.127 0.000 0.905 287 Q HN 0.787 nan 8.270 nan 0.000 0.420 288 D N -0.634 119.559 120.400 -0.345 0.000 2.149 288 D HA -0.148 4.493 4.640 0.000 0.000 0.198 288 D C 0.474 176.578 176.300 -0.326 0.000 0.990 288 D CA 1.108 54.847 54.000 -0.436 0.000 0.839 288 D CB -0.110 40.215 40.800 -0.793 0.000 0.948 288 D HN 0.441 nan 8.370 nan 0.000 0.460 289 Y N -0.386 119.803 120.300 -0.185 0.000 2.833 289 Y HA 0.291 4.841 4.550 0.000 0.000 0.339 289 Y C 0.399 175.894 175.900 -0.675 0.000 1.032 289 Y CA -0.758 57.157 58.100 -0.307 0.000 1.450 289 Y CB 0.369 38.868 38.460 0.066 0.000 1.296 289 Y HN -0.323 nan 8.280 nan 0.000 0.535 290 K N 1.396 121.461 120.400 -0.560 0.000 2.483 290 K HA 0.369 4.689 4.320 0.000 0.000 0.256 290 K C -1.779 174.609 176.600 -0.353 0.000 0.961 290 K CA -0.554 55.498 56.287 -0.391 0.000 0.873 290 K CB 0.766 33.166 32.500 -0.166 0.000 1.107 290 K HN 0.184 nan 8.250 nan 0.000 0.432 291 Y N 2.967 123.441 120.300 0.289 0.000 2.331 291 Y HA 0.216 4.766 4.550 0.000 0.000 0.338 291 Y C 0.194 176.347 175.900 0.421 0.000 0.976 291 Y CA -1.016 57.280 58.100 0.326 0.000 1.137 291 Y CB 1.110 39.760 38.460 0.315 0.000 1.172 291 Y HN 0.666 nan 8.280 nan 0.000 0.478 292 D N 0.153 120.806 120.400 0.421 0.000 2.592 292 D HA 0.237 4.877 4.640 0.000 0.000 0.259 292 D C 1.062 177.584 176.300 0.370 0.000 1.144 292 D CA -0.767 53.436 54.000 0.339 0.000 1.080 292 D CB 0.436 41.340 40.800 0.174 0.000 1.225 292 D HN 0.313 nan 8.370 nan 0.000 0.619 293 V N -2.070 118.017 119.914 0.289 0.000 2.380 293 V HA -0.245 3.876 4.120 0.000 0.000 0.251 293 V C 2.088 178.308 176.094 0.209 0.000 1.063 293 V CA 2.696 65.154 62.300 0.263 0.000 1.055 293 V CB -2.103 29.834 31.823 0.191 0.000 0.657 293 V HN 0.830 nan 8.190 nan 0.000 0.455 294 T N -2.418 112.239 114.554 0.171 0.000 2.857 294 T HA -0.190 4.160 4.350 0.000 0.000 0.266 294 T C 1.635 176.424 174.700 0.149 0.000 1.048 294 T CA 1.446 63.628 62.100 0.136 0.000 1.139 294 T CB -0.650 68.281 68.868 0.104 0.000 0.874 294 T HN 0.488 nan 8.240 nan 0.000 0.455 295 D N 1.324 121.838 120.400 0.189 0.000 2.123 295 D HA -0.059 4.581 4.640 0.000 0.000 0.196 295 D C 2.322 178.729 176.300 0.178 0.000 0.992 295 D CA 1.021 55.144 54.000 0.205 0.000 0.833 295 D CB -0.440 40.547 40.800 0.312 0.000 0.954 295 D HN 0.355 nan 8.370 nan 0.000 0.455 296 V N 1.412 121.442 119.914 0.194 0.000 2.427 296 V HA -0.205 3.915 4.120 0.000 0.000 0.248 296 V C 2.606 178.800 176.094 0.168 0.000 1.051 296 V CA 1.850 64.244 62.300 0.156 0.000 1.048 296 V CB -0.677 31.240 31.823 0.157 0.000 0.666 296 V HN 0.256 nan 8.190 nan 0.000 0.456 297 S N 0.090 115.883 115.700 0.155 0.000 2.428 297 S HA -0.144 4.326 4.470 0.000 0.000 0.230 297 S C 1.718 176.368 174.600 0.083 0.000 1.014 297 S CA 0.898 59.172 58.200 0.125 0.000 0.957 297 S CB -0.437 62.828 63.200 0.108 0.000 0.784 297 S HN 0.626 nan 8.310 nan 0.000 0.499 298 K N 1.157 121.610 120.400 0.088 0.000 2.551 298 K HA 0.297 4.618 4.320 0.000 0.000 0.192 298 K C 1.171 177.800 176.600 0.050 0.000 1.027 298 K CA 0.494 56.819 56.287 0.063 0.000 1.059 298 K CB -0.072 32.473 32.500 0.075 0.000 0.831 298 K HN 0.526 nan 8.250 nan 0.000 0.508 299 A N 0.219 123.071 122.820 0.053 0.000 2.430 299 A HA 0.342 4.662 4.320 0.000 0.000 0.243 299 A C 1.067 178.599 177.584 -0.086 0.000 1.254 299 A CA 0.353 52.403 52.037 0.022 0.000 0.914 299 A CB 0.225 19.270 19.000 0.075 0.000 0.998 299 A HN 0.310 nan 8.150 nan 0.000 0.515 300 G N -0.697 108.039 108.800 -0.107 0.000 2.138 300 G HA2 -0.135 3.825 3.960 0.000 0.000 0.193 300 G HA3 -0.135 3.825 3.960 0.000 0.000 0.193 300 G C -0.204 174.472 174.900 -0.374 0.000 0.998 300 G CA -0.005 44.952 45.100 -0.238 0.000 0.668 300 G HN 0.586 nan 8.290 nan 0.000 0.516 301 H N 0.297 119.378 119.070 0.018 0.000 2.621 301 H HA 0.745 5.301 4.556 0.001 0.000 0.360 301 H C 0.572 175.919 175.328 0.032 0.000 1.163 301 H CA 0.512 56.574 56.048 0.023 0.000 1.194 301 H CB 1.929 31.716 29.762 0.041 0.000 1.649 301 H HN 0.446 nan 8.280 nan 0.000 0.532 302 T N -1.466 113.192 114.554 0.173 0.000 2.938 302 T HA 0.319 4.670 4.350 0.000 0.000 0.285 302 T C 1.542 176.304 174.700 0.103 0.000 1.028 302 T CA -0.953 61.210 62.100 0.105 0.000 1.005 302 T CB 0.889 69.797 68.868 0.068 0.000 1.157 302 T HN 0.413 nan 8.240 nan 0.000 0.550 303 L N 0.092 121.364 121.223 0.080 0.000 2.265 303 L HA -0.063 4.277 4.340 0.000 0.000 0.215 303 L C 2.787 179.694 176.870 0.062 0.000 1.117 303 L CA 1.571 56.456 54.840 0.075 0.000 0.782 303 L CB -0.589 41.508 42.059 0.064 0.000 0.914 303 L HN 0.852 nan 8.230 nan 0.000 0.441 304 E N 0.451 120.683 120.200 0.053 0.000 2.171 304 E HA -0.269 4.081 4.350 0.000 0.000 0.197 304 E C 1.869 178.491 176.600 0.036 0.000 0.997 304 E CA 1.365 57.788 56.400 0.039 0.000 0.810 304 E CB -0.023 29.696 29.700 0.033 0.000 0.738 304 E HN 0.339 nan 8.360 nan 0.000 0.467 305 L N -0.683 120.567 121.223 0.046 0.000 2.269 305 L HA 0.236 4.576 4.340 0.000 0.000 0.200 305 L C 1.959 178.852 176.870 0.039 0.000 1.069 305 L CA 1.030 55.883 54.840 0.023 0.000 0.804 305 L CB -0.238 41.817 42.059 -0.006 0.000 0.987 305 L HN 0.167 nan 8.230 nan 0.000 0.468 306 I N -0.267 120.347 120.570 0.074 0.000 2.252 306 I HA -0.190 3.980 4.170 0.000 0.000 0.245 306 I C 2.508 178.698 176.117 0.122 0.000 1.102 306 I CA 1.130 62.502 61.300 0.120 0.000 1.385 306 I CB -0.427 37.663 38.000 0.151 0.000 1.064 306 I HN 0.398 nan 8.210 nan 0.000 0.414 307 E N 1.755 122.010 120.200 0.091 0.000 2.023 307 E HA -0.212 4.138 4.350 0.000 0.000 0.196 307 E C -0.464 176.179 176.600 0.070 0.000 1.003 307 E CA 1.900 58.347 56.400 0.077 0.000 0.809 307 E CB -1.140 28.596 29.700 0.060 0.000 0.755 307 E HN 0.274 nan 8.360 nan 0.000 0.449 308 P HA -0.118 nan 4.420 nan 0.000 0.218 308 P C 1.718 179.072 177.300 0.088 0.000 1.149 308 P CA 0.755 63.891 63.100 0.060 0.000 0.817 308 P CB -0.210 31.511 31.700 0.036 0.000 0.785 309 L N -0.614 120.661 121.223 0.087 0.000 2.017 309 L HA -0.137 4.203 4.340 0.000 0.000 0.208 309 L C 2.096 179.058 176.870 0.153 0.000 1.073 309 L CA 1.981 56.900 54.840 0.131 0.000 0.745 309 L CB -1.225 40.921 42.059 0.145 0.000 0.894 309 L HN -0.155 nan 8.230 nan 0.000 0.432 310 I N -0.325 120.308 120.570 0.105 0.000 2.252 310 I HA -0.243 3.927 4.170 0.000 0.000 0.245 310 I C 2.459 178.536 176.117 -0.067 0.000 1.102 310 I CA 1.227 62.514 61.300 -0.020 0.000 1.385 310 I CB -1.074 36.969 38.000 0.072 0.000 1.064 310 I HN 0.379 nan 8.210 nan 0.000 0.414 311 K N 0.238 120.648 120.400 0.017 0.000 2.057 311 K HA -0.217 4.103 4.320 0.000 0.000 0.207 311 K C 2.177 178.770 176.600 -0.011 0.000 1.049 311 K CA 1.376 57.668 56.287 0.007 0.000 0.931 311 K CB -0.490 32.032 32.500 0.037 0.000 0.714 311 K HN 0.188 nan 8.250 nan 0.000 0.440 312 F N 2.785 122.677 119.950 -0.096 0.000 2.095 312 F HA -0.267 4.260 4.527 0.001 0.000 0.298 312 F C 2.409 178.103 175.800 -0.177 0.000 1.104 312 F CA 1.567 59.505 58.000 -0.104 0.000 1.232 312 F CB -0.054 38.903 39.000 -0.072 0.000 0.987 312 F HN 0.001 nan 8.300 nan 0.000 0.475 313 Q N 0.371 119.983 119.800 -0.313 0.000 2.050 313 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 313 Q C 2.583 178.214 176.000 -0.616 0.000 0.980 313 Q CA 1.824 57.200 55.803 -0.712 0.000 0.840 313 Q CB -1.093 26.700 28.738 -1.575 0.000 0.898 313 Q HN 0.431 nan 8.270 nan 0.000 0.424 314 V N 0.490 120.164 119.914 -0.401 0.000 2.295 314 V HA -0.204 3.916 4.120 0.000 0.000 0.246 314 V C 2.347 178.354 176.094 -0.144 0.000 1.049 314 V CA 2.004 64.230 62.300 -0.124 0.000 1.024 314 V CB -1.318 30.489 31.823 -0.026 0.000 0.648 314 V HN 0.451 nan 8.190 nan 0.000 0.447 315 G N -0.355 108.326 108.800 -0.198 0.000 2.422 315 G HA2 -0.241 3.720 3.960 0.000 0.000 0.218 315 G HA3 -0.241 3.720 3.960 0.000 0.000 0.218 315 G C 1.567 176.323 174.900 -0.240 0.000 1.146 315 G CA 1.111 46.101 45.100 -0.184 0.000 0.769 315 G HN 0.417 nan 8.290 nan 0.000 0.547 316 L N 0.387 121.365 121.223 -0.409 0.000 2.027 316 L HA 0.142 4.483 4.340 0.000 0.000 0.206 316 L C 2.623 179.383 176.870 -0.182 0.000 1.074 316 L CA 1.638 56.249 54.840 -0.381 0.000 0.745 316 L CB -0.421 41.259 42.059 -0.631 0.000 0.898 316 L HN -0.040 nan 8.230 nan 0.000 0.433 317 K N 0.161 120.476 120.400 -0.142 0.000 2.032 317 K HA -0.207 4.113 4.320 0.000 0.000 0.209 317 K C 2.078 178.667 176.600 -0.019 0.000 1.048 317 K CA 1.569 57.837 56.287 -0.033 0.000 0.927 317 K CB -0.278 32.249 32.500 0.045 0.000 0.712 317 K HN 0.396 nan 8.250 nan 0.000 0.441 318 K N 0.747 121.126 120.400 -0.035 0.000 2.280 318 K HA -0.050 4.270 4.320 0.000 0.000 0.202 318 K C 1.984 178.579 176.600 -0.008 0.000 1.047 318 K CA 0.587 56.864 56.287 -0.016 0.000 0.942 318 K CB -0.080 32.405 32.500 -0.025 0.000 0.739 318 K HN 0.128 nan 8.250 nan 0.000 0.457 319 L N 0.495 121.702 121.223 -0.026 0.000 2.465 319 L HA -0.077 4.263 4.340 0.000 0.000 0.224 319 L C -0.304 176.598 176.870 0.053 0.000 1.145 319 L CA 0.365 55.202 54.840 -0.006 0.000 0.834 319 L CB -0.841 41.198 42.059 -0.033 0.000 0.944 319 L HN 0.327 nan 8.230 nan 0.000 0.451 320 N N 0.645 119.380 118.700 0.058 0.000 2.686 320 N HA -0.196 4.544 4.740 0.000 0.000 0.261 320 N C -0.433 175.180 175.510 0.171 0.000 1.001 320 N CA 0.077 53.187 53.050 0.099 0.000 0.764 320 N CB -1.279 37.276 38.487 0.113 0.000 0.898 320 N HN 0.269 nan 8.380 nan 0.000 0.544 321 L N 0.784 122.087 121.223 0.134 0.000 2.456 321 L HA 0.072 4.412 4.340 0.000 0.000 0.272 321 L C 1.336 178.353 176.870 0.245 0.000 1.189 321 L CA -0.047 54.903 54.840 0.184 0.000 0.846 321 L CB 0.288 42.425 42.059 0.129 0.000 1.111 321 L HN 0.400 nan 8.230 nan 0.000 0.475 322 H N 1.719 120.867 119.070 0.130 0.000 2.790 322 H HA -0.070 4.486 4.556 0.000 0.000 0.358 322 H C 0.689 176.035 175.328 0.030 0.000 1.103 322 H CA -0.256 55.833 56.048 0.069 0.000 1.426 322 H CB 1.163 31.008 29.762 0.137 0.000 1.424 322 H HN 0.666 nan 8.280 nan 0.000 0.599 323 E N 2.210 122.481 120.200 0.120 0.000 2.130 323 E HA -0.252 4.098 4.350 0.000 0.000 0.196 323 E C 1.214 177.838 176.600 0.039 0.000 0.998 323 E CA 1.460 57.903 56.400 0.072 0.000 0.806 323 E CB 0.205 29.959 29.700 0.091 0.000 0.738 323 E HN 0.612 nan 8.360 nan 0.000 0.459 324 E N 0.571 120.753 120.200 -0.029 0.000 2.085 324 E HA -0.208 4.143 4.350 0.000 0.000 0.194 324 E C 1.883 178.342 176.600 -0.234 0.000 0.994 324 E CA 1.642 57.904 56.400 -0.230 0.000 0.801 324 E CB -0.042 29.282 29.700 -0.627 0.000 0.743 324 E HN 0.369 nan 8.360 nan 0.000 0.453 325 E N -0.897 119.221 120.200 -0.137 0.000 2.107 325 E HA -0.177 4.174 4.350 0.000 0.000 0.191 325 E C 1.935 178.541 176.600 0.011 0.000 0.982 325 E CA 0.990 57.365 56.400 -0.041 0.000 0.809 325 E CB -0.135 29.609 29.700 0.074 0.000 0.756 325 E HN 0.327 nan 8.360 nan 0.000 0.459 326 H N 0.590 119.616 119.070 -0.073 0.000 2.319 326 H HA -0.140 4.417 4.556 0.000 0.000 0.299 326 H C 2.032 177.257 175.328 -0.171 0.000 1.092 326 H CA 2.166 58.141 56.048 -0.121 0.000 1.302 326 H CB -0.122 29.546 29.762 -0.157 0.000 1.373 326 H HN 0.123 nan 8.280 nan 0.000 0.497 327 V N -1.491 118.333 119.914 -0.150 0.000 2.488 327 V HA -0.094 4.026 4.120 0.000 0.000 0.246 327 V C 2.491 178.586 176.094 0.002 0.000 1.046 327 V CA 1.538 63.748 62.300 -0.151 0.000 1.053 327 V CB -0.927 30.892 31.823 -0.007 0.000 0.679 327 V HN 0.343 nan 8.190 nan 0.000 0.458 328 L N -0.546 120.663 121.223 -0.024 0.000 2.083 328 L HA -0.115 4.225 4.340 0.000 0.000 0.209 328 L C 2.576 179.452 176.870 0.010 0.000 1.083 328 L CA 1.747 56.591 54.840 0.008 0.000 0.752 328 L CB -0.562 41.492 42.059 -0.008 0.000 0.899 328 L HN 0.375 nan 8.230 nan 0.000 0.433 329 L N -0.729 120.470 121.223 -0.041 0.000 2.093 329 L HA -0.194 4.146 4.340 0.000 0.000 0.208 329 L C 2.420 179.250 176.870 -0.066 0.000 1.085 329 L CA 1.706 56.519 54.840 -0.046 0.000 0.755 329 L CB -0.318 41.701 42.059 -0.068 0.000 0.904 329 L HN 0.175 nan 8.230 nan 0.000 0.435 330 M N -1.278 118.231 119.600 -0.151 0.000 2.117 330 M HA -0.196 4.285 4.480 0.000 0.000 0.262 330 M C 2.270 178.619 176.300 0.081 0.000 1.065 330 M CA 1.806 57.020 55.300 -0.143 0.000 1.114 330 M CB -0.545 31.787 32.600 -0.446 0.000 1.361 330 M HN 0.432 nan 8.290 nan 0.000 0.408 331 A N 0.581 123.517 122.820 0.193 0.000 1.898 331 A HA -0.127 4.194 4.320 0.000 0.000 0.216 331 A C 2.018 179.657 177.584 0.090 0.000 1.181 331 A CA 1.414 53.561 52.037 0.183 0.000 0.620 331 A CB -0.865 18.192 19.000 0.095 0.000 0.819 331 A HN 0.455 nan 8.150 nan 0.000 0.442 332 I N -0.802 119.808 120.570 0.067 0.000 2.226 332 I HA -0.298 3.872 4.170 0.000 0.000 0.245 332 I C 2.686 178.833 176.117 0.049 0.000 1.100 332 I CA 1.158 62.494 61.300 0.059 0.000 1.374 332 I CB -0.497 37.540 38.000 0.061 0.000 1.057 332 I HN 0.567 nan 8.210 nan 0.000 0.413 333 C N 1.391 120.710 119.300 0.033 0.000 2.398 333 C HA -0.197 4.263 4.460 0.000 0.000 0.276 333 C C 2.748 177.761 174.990 0.040 0.000 1.222 333 C CA 1.121 60.152 59.018 0.021 0.000 1.746 333 C CB -0.867 26.871 27.740 -0.004 0.000 2.039 333 C HN 0.415 nan 8.230 nan 0.000 0.470 334 I N 0.749 121.355 120.570 0.060 0.000 2.202 334 I HA -0.088 4.082 4.170 0.000 0.000 0.242 334 I C 1.110 177.300 176.117 0.121 0.000 1.091 334 I CA 1.188 62.536 61.300 0.081 0.000 1.368 334 I CB -0.303 37.734 38.000 0.062 0.000 1.058 334 I HN 0.093 nan 8.210 nan 0.000 0.410 335 V N 1.914 121.901 119.914 0.122 0.000 2.008 335 V HA 0.118 4.239 4.120 0.000 0.000 0.262 335 V C -0.022 176.123 176.094 0.084 0.000 1.580 335 V CA 0.050 62.431 62.300 0.135 0.000 1.515 335 V CB -0.811 31.100 31.823 0.146 0.000 1.474 335 V HN 0.157 nan 8.190 nan 0.000 0.504 336 S N 5.268 121.010 115.700 0.070 0.000 2.438 336 S HA 0.367 4.837 4.470 0.000 0.000 0.316 336 S C -1.382 173.240 174.600 0.037 0.000 1.084 336 S CA -0.932 57.296 58.200 0.047 0.000 1.107 336 S CB 1.812 65.033 63.200 0.035 0.000 0.981 336 S HN 0.458 nan 8.310 nan 0.000 0.466 337 P HA -0.054 nan 4.420 nan 0.000 0.233 337 P C 0.526 177.836 177.300 0.016 0.000 1.167 337 P CA 0.783 63.895 63.100 0.021 0.000 0.770 337 P CB 0.058 31.770 31.700 0.019 0.000 0.837 338 D N -1.602 118.807 120.400 0.017 0.000 2.349 338 D HA -0.008 4.632 4.640 0.000 0.000 0.214 338 D C 0.480 176.787 176.300 0.012 0.000 1.063 338 D CA -0.121 53.886 54.000 0.012 0.000 0.847 338 D CB -0.156 40.651 40.800 0.010 0.000 0.933 338 D HN -0.069 nan 8.370 nan 0.000 0.513 339 R N 1.789 122.298 120.500 0.016 0.000 2.623 339 R HA 0.226 4.566 4.340 0.000 0.000 0.271 339 R C -2.278 174.030 176.300 0.013 0.000 1.043 339 R CA -1.511 54.599 56.100 0.017 0.000 1.083 339 R CB -0.660 29.655 30.300 0.025 0.000 0.974 339 R HN 0.136 nan 8.270 nan 0.000 0.436 340 P HA 0.110 nan 4.420 nan 0.000 0.271 340 P C 0.661 177.967 177.300 0.010 0.000 1.220 340 P CA 0.384 63.490 63.100 0.010 0.000 0.768 340 P CB 0.676 32.382 31.700 0.011 0.000 0.848 341 G N 1.371 110.174 108.800 0.006 0.000 2.194 341 G HA2 -0.220 3.741 3.960 0.000 0.000 0.236 341 G HA3 -0.220 3.741 3.960 0.000 0.000 0.236 341 G C 0.103 175.002 174.900 -0.001 0.000 0.987 341 G CA -0.247 44.855 45.100 0.003 0.000 0.635 341 G HN 0.541 nan 8.290 nan 0.000 0.520 342 V N 2.172 122.086 119.914 -0.000 0.000 2.540 342 V HA 0.123 4.243 4.120 0.000 0.000 0.297 342 V C 1.574 177.661 176.094 -0.010 0.000 1.024 342 V CA 0.845 63.141 62.300 -0.006 0.000 1.105 342 V CB 1.522 33.345 31.823 -0.001 0.000 0.938 342 V HN 0.420 nan 8.190 nan 0.000 0.482 343 Q N 2.355 122.144 119.800 -0.018 0.000 2.063 343 Q HA 0.032 4.372 4.340 0.000 0.000 0.194 343 Q C 0.886 176.874 176.000 -0.019 0.000 0.974 343 Q CA 0.709 56.501 55.803 -0.019 0.000 0.827 343 Q CB -0.042 28.682 28.738 -0.023 0.000 0.902 343 Q HN 0.783 nan 8.270 nan 0.000 0.462 344 D N 0.718 121.102 120.400 -0.027 0.000 2.631 344 D HA 0.271 4.911 4.640 0.000 0.000 0.227 344 D C 0.577 176.865 176.300 -0.020 0.000 1.146 344 D CA -0.084 53.901 54.000 -0.025 0.000 1.009 344 D CB 0.429 41.209 40.800 -0.035 0.000 1.057 344 D HN 0.161 nan 8.370 nan 0.000 0.509 345 A N 3.255 126.068 122.820 -0.012 0.000 1.933 345 A HA -0.184 4.136 4.320 0.000 0.000 0.218 345 A C 2.161 179.744 177.584 -0.002 0.000 1.175 345 A CA 1.016 53.050 52.037 -0.005 0.000 0.628 345 A CB -0.102 18.897 19.000 -0.001 0.000 0.814 345 A HN 0.272 nan 8.150 nan 0.000 0.444 346 K N -0.711 119.687 120.400 -0.004 0.000 2.063 346 K HA -0.134 4.187 4.320 0.000 0.000 0.208 346 K C 1.886 178.484 176.600 -0.003 0.000 1.048 346 K CA 1.366 57.651 56.287 -0.002 0.000 0.928 346 K CB -0.721 31.777 32.500 -0.004 0.000 0.713 346 K HN 0.482 nan 8.250 nan 0.000 0.442 347 L N 0.863 122.080 121.223 -0.010 0.000 2.072 347 L HA -0.085 4.256 4.340 0.000 0.000 0.205 347 L C 2.118 178.983 176.870 -0.009 0.000 1.079 347 L CA 1.196 56.028 54.840 -0.014 0.000 0.752 347 L CB -0.375 41.668 42.059 -0.028 0.000 0.906 347 L HN -0.171 nan 8.230 nan 0.000 0.436 348 V N 0.012 119.920 119.914 -0.010 0.000 2.287 348 V HA -0.328 3.792 4.120 0.000 0.000 0.248 348 V C 2.591 178.697 176.094 0.020 0.000 1.053 348 V CA 2.117 64.420 62.300 0.004 0.000 1.027 348 V CB -0.739 31.087 31.823 0.004 0.000 0.646 348 V HN 0.612 nan 8.190 nan 0.000 0.447 349 E N 0.184 120.394 120.200 0.016 0.000 2.077 349 E HA -0.229 4.122 4.350 0.000 0.000 0.193 349 E C 2.247 178.861 176.600 0.023 0.000 0.989 349 E CA 1.346 57.760 56.400 0.022 0.000 0.800 349 E CB -0.258 29.453 29.700 0.018 0.000 0.746 349 E HN 0.562 nan 8.360 nan 0.000 0.452 350 A N 1.025 123.855 122.820 0.016 0.000 1.883 350 A HA -0.196 4.125 4.320 0.000 0.000 0.217 350 A C 2.165 179.763 177.584 0.022 0.000 1.186 350 A CA 1.610 53.657 52.037 0.016 0.000 0.624 350 A CB -0.689 18.316 19.000 0.008 0.000 0.822 350 A HN 0.349 nan 8.150 nan 0.000 0.444 351 I N -0.894 119.691 120.570 0.025 0.000 2.226 351 I HA -0.288 3.883 4.170 0.000 0.000 0.245 351 I C 2.812 178.956 176.117 0.045 0.000 1.100 351 I CA 1.725 63.047 61.300 0.036 0.000 1.374 351 I CB -0.370 37.657 38.000 0.045 0.000 1.057 351 I HN 0.494 nan 8.210 nan 0.000 0.413 352 Q N 0.773 120.602 119.800 0.049 0.000 2.084 352 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 352 Q C 1.682 177.715 176.000 0.056 0.000 0.978 352 Q CA 1.758 57.595 55.803 0.057 0.000 0.844 352 Q CB 0.049 28.821 28.738 0.058 0.000 0.898 352 Q HN 0.445 nan 8.270 nan 0.000 0.426 353 D N -0.035 120.392 120.400 0.045 0.000 2.149 353 D HA -0.188 4.452 4.640 0.000 0.000 0.198 353 D C 1.835 178.153 176.300 0.031 0.000 0.990 353 D CA 1.087 55.110 54.000 0.038 0.000 0.839 353 D CB -0.194 40.623 40.800 0.027 0.000 0.948 353 D HN 0.232 nan 8.370 nan 0.000 0.460 354 R N 0.192 120.711 120.500 0.031 0.000 2.092 354 R HA -0.040 4.300 4.340 0.000 0.000 0.231 354 R C 2.277 178.598 176.300 0.034 0.000 1.119 354 R CA 0.761 56.878 56.100 0.029 0.000 0.970 354 R CB -0.125 30.193 30.300 0.031 0.000 0.864 354 R HN 0.173 nan 8.270 nan 0.000 0.440 355 L N -0.520 120.729 121.223 0.042 0.000 2.068 355 L HA -0.050 4.290 4.340 0.000 0.000 0.204 355 L C 2.468 179.375 176.870 0.061 0.000 1.076 355 L CA 1.041 55.909 54.840 0.047 0.000 0.753 355 L CB -0.422 41.667 42.059 0.050 0.000 0.910 355 L HN 0.152 nan 8.230 nan 0.000 0.439 356 S N 0.272 116.017 115.700 0.075 0.000 2.359 356 S HA -0.171 4.300 4.470 0.000 0.000 0.224 356 S C 1.790 176.381 174.600 -0.015 0.000 1.035 356 S CA 1.539 59.800 58.200 0.101 0.000 1.018 356 S CB -0.360 62.919 63.200 0.131 0.000 0.876 356 S HN 0.428 nan 8.310 nan 0.000 0.448 357 N N 0.968 119.654 118.700 -0.024 0.000 2.166 357 N HA -0.055 4.686 4.740 0.000 0.000 0.186 357 N C 1.789 177.287 175.510 -0.021 0.000 1.019 357 N CA 1.371 54.389 53.050 -0.053 0.000 0.856 357 N CB -0.944 37.528 38.487 -0.024 0.000 0.993 357 N HN 0.354 nan 8.380 nan 0.000 0.426 358 T N 1.694 116.259 114.554 0.019 0.000 2.746 358 T HA -0.112 4.239 4.350 0.000 0.000 0.267 358 T C 1.952 176.702 174.700 0.084 0.000 1.039 358 T CA 0.688 62.819 62.100 0.052 0.000 1.142 358 T CB -0.306 68.593 68.868 0.052 0.000 0.866 358 T HN 0.107 nan 8.240 nan 0.000 0.444 359 L N 1.157 122.421 121.223 0.069 0.000 2.056 359 L HA -0.037 4.303 4.340 0.000 0.000 0.207 359 L C 2.412 179.337 176.870 0.092 0.000 1.078 359 L CA 1.713 56.623 54.840 0.117 0.000 0.749 359 L CB -0.785 41.371 42.059 0.160 0.000 0.901 359 L HN 0.232 nan 8.230 nan 0.000 0.433 360 Q N -1.126 118.620 119.800 -0.091 0.000 2.084 360 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 360 Q C 1.959 177.925 176.000 -0.057 0.000 0.978 360 Q CA 2.218 57.902 55.803 -0.199 0.000 0.844 360 Q CB -0.346 28.139 28.738 -0.421 0.000 0.898 360 Q HN 0.552 nan 8.270 nan 0.000 0.426 361 T N 0.118 114.665 114.554 -0.013 0.000 2.777 361 T HA -0.171 4.179 4.350 0.000 0.000 0.266 361 T C 1.438 176.167 174.700 0.049 0.000 1.040 361 T CA 1.085 63.193 62.100 0.013 0.000 1.141 361 T CB -0.426 68.455 68.868 0.022 0.000 0.868 361 T HN 0.350 nan 8.240 nan 0.000 0.444 362 Y N 1.725 122.034 120.300 0.014 0.000 2.128 362 Y HA -0.166 4.385 4.550 0.001 0.000 0.284 362 Y C 2.031 177.965 175.900 0.057 0.000 1.154 362 Y CA 1.133 59.261 58.100 0.047 0.000 1.149 362 Y CB -0.475 38.023 38.460 0.064 0.000 0.976 362 Y HN 0.139 nan 8.280 nan 0.000 0.505 363 I N 0.066 120.721 120.570 0.142 0.000 2.127 363 I HA -0.390 3.780 4.170 0.000 0.000 0.241 363 I C 2.574 178.673 176.117 -0.030 0.000 1.075 363 I CA 1.816 63.154 61.300 0.063 0.000 1.334 363 I CB -0.476 37.563 38.000 0.066 0.000 1.040 363 I HN 0.184 nan 8.210 nan 0.000 0.405 364 R N -0.206 120.275 120.500 -0.033 0.000 2.103 364 R HA -0.192 4.148 4.340 0.000 0.000 0.242 364 R C 2.256 178.523 176.300 -0.055 0.000 1.142 364 R CA 1.901 57.979 56.100 -0.037 0.000 0.960 364 R CB -0.528 29.752 30.300 -0.033 0.000 0.858 364 R HN 0.457 nan 8.270 nan 0.000 0.439 365 C N -1.057 118.186 119.300 -0.096 0.000 2.590 365 C HA 0.231 4.691 4.460 0.000 0.000 0.272 365 C C 1.973 176.868 174.990 -0.158 0.000 1.338 365 C CA -0.146 58.810 59.018 -0.104 0.000 1.746 365 C CB -0.160 27.531 27.740 -0.083 0.000 2.020 365 C HN 0.385 nan 8.230 nan 0.000 0.531 366 R N -0.999 119.319 120.500 -0.303 0.000 2.517 366 R HA 0.164 4.505 4.340 0.000 0.000 0.265 366 R C -0.132 176.051 176.300 -0.195 0.000 0.921 366 R CA 0.023 55.902 56.100 -0.369 0.000 1.054 366 R CB -0.193 29.602 30.300 -0.841 0.000 1.340 366 R HN 0.577 nan 8.270 nan 0.000 0.551 367 H N 3.371 122.298 119.070 -0.239 0.000 2.623 367 H HA 0.267 4.824 4.556 0.000 0.000 0.299 367 H C -2.159 173.144 175.328 -0.042 0.000 1.052 367 H CA -1.843 54.133 56.048 -0.120 0.000 1.231 367 H CB 1.432 31.060 29.762 -0.223 0.000 1.389 367 H HN -0.115 nan 8.280 nan 0.000 0.469 368 P HA 0.125 nan 4.420 nan 0.000 0.277 368 P C -2.795 174.605 177.300 0.166 0.000 1.240 368 P CA -1.695 61.486 63.100 0.135 0.000 0.798 368 P CB 0.976 32.728 31.700 0.087 0.000 0.979 369 P HA 0.098 nan 4.420 nan 0.000 0.269 369 P C -1.597 175.748 177.300 0.075 0.000 1.215 369 P CA -0.942 62.204 63.100 0.076 0.000 0.780 369 P CB -0.468 31.261 31.700 0.048 0.000 0.898 370 P HA 0.027 nan 4.420 nan 0.000 0.235 370 P C 1.565 178.910 177.300 0.074 0.000 1.177 370 P CA 0.716 63.849 63.100 0.054 0.000 0.785 370 P CB -0.322 31.394 31.700 0.026 0.000 0.885 371 G N 1.381 110.245 108.800 0.106 0.000 2.498 371 G HA2 -0.199 3.762 3.960 0.000 0.000 0.219 371 G HA3 -0.199 3.762 3.960 0.000 0.000 0.219 371 G C 1.509 176.335 174.900 -0.123 0.000 1.119 371 G CA 0.987 46.141 45.100 0.091 0.000 0.766 371 G HN 0.476 nan 8.290 nan 0.000 0.552 372 S N -0.473 115.151 115.700 -0.128 0.000 2.593 372 S HA 0.067 4.538 4.470 0.000 0.000 0.217 372 S C 0.850 175.392 174.600 -0.097 0.000 0.966 372 S CA -0.391 57.648 58.200 -0.268 0.000 0.914 372 S CB -0.231 62.888 63.200 -0.135 0.000 0.776 372 S HN 0.491 nan 8.310 nan 0.000 0.523 373 H N 3.175 122.190 119.070 -0.091 0.000 3.046 373 H HA 0.162 4.719 4.556 0.000 0.000 0.303 373 H C 0.575 175.874 175.328 -0.048 0.000 1.002 373 H CA 0.778 56.796 56.048 -0.050 0.000 1.460 373 H CB -0.016 29.728 29.762 -0.030 0.000 1.493 373 H HN 0.091 nan 8.280 nan 0.000 0.559 374 Q N 3.098 122.597 119.800 -0.502 0.000 2.437 374 Q HA -0.237 4.104 4.340 0.000 0.000 0.274 374 Q C 1.193 177.076 176.000 -0.194 0.000 1.165 374 Q CA 0.928 56.501 55.803 -0.384 0.000 0.925 374 Q CB -1.629 26.779 28.738 -0.550 0.000 1.327 374 Q HN 0.731 nan 8.270 nan 0.000 0.505 375 L N -0.996 120.143 121.223 -0.139 0.000 2.056 375 L HA -0.130 4.210 4.340 0.000 0.000 0.207 375 L C 1.986 178.834 176.870 -0.036 0.000 1.078 375 L CA 2.241 57.012 54.840 -0.115 0.000 0.749 375 L CB -0.548 41.390 42.059 -0.201 0.000 0.901 375 L HN 0.410 nan 8.230 nan 0.000 0.433 376 Y N 0.167 120.409 120.300 -0.096 0.000 2.181 376 Y HA -0.178 4.372 4.550 0.000 0.000 0.288 376 Y C 2.363 178.231 175.900 -0.052 0.000 1.146 376 Y CA 1.699 59.766 58.100 -0.056 0.000 1.164 376 Y CB -0.543 37.895 38.460 -0.037 0.000 0.982 376 Y HN 0.233 nan 8.280 nan 0.000 0.515 377 A N 0.180 122.943 122.820 -0.095 0.000 1.930 377 A HA -0.169 4.151 4.320 0.000 0.000 0.217 377 A C 2.192 179.671 177.584 -0.176 0.000 1.175 377 A CA 1.808 53.748 52.037 -0.162 0.000 0.627 377 A CB -0.504 18.454 19.000 -0.071 0.000 0.815 377 A HN 0.518 nan 8.150 nan 0.000 0.443 378 K N -0.909 119.406 120.400 -0.142 0.000 2.097 378 K HA -0.002 4.318 4.320 0.000 0.000 0.205 378 K C 2.035 178.559 176.600 -0.126 0.000 1.050 378 K CA 1.492 57.709 56.287 -0.117 0.000 0.938 378 K CB -0.248 32.193 32.500 -0.099 0.000 0.718 378 K HN 0.496 nan 8.250 nan 0.000 0.442 379 M N 0.463 119.969 119.600 -0.157 0.000 2.117 379 M HA -0.151 4.329 4.480 0.000 0.000 0.262 379 M C 1.922 178.114 176.300 -0.181 0.000 1.065 379 M CA 1.218 56.430 55.300 -0.147 0.000 1.114 379 M CB -0.193 32.332 32.600 -0.125 0.000 1.361 379 M HN 0.075 nan 8.290 nan 0.000 0.408 380 I N 0.150 120.531 120.570 -0.316 0.000 2.315 380 I HA -0.243 3.927 4.170 0.000 0.000 0.248 380 I C 2.448 178.486 176.117 -0.132 0.000 1.117 380 I CA 1.477 62.615 61.300 -0.270 0.000 1.404 380 I CB -1.400 36.365 38.000 -0.391 0.000 1.071 380 I HN 0.340 nan 8.210 nan 0.000 0.419 381 Q N 1.634 121.367 119.800 -0.112 0.000 2.135 381 Q HA -0.204 4.137 4.340 0.000 0.000 0.204 381 Q C 2.088 178.090 176.000 0.003 0.000 0.981 381 Q CA 1.714 57.487 55.803 -0.050 0.000 0.856 381 Q CB -0.113 28.597 28.738 -0.046 0.000 0.902 381 Q HN 0.231 nan 8.270 nan 0.000 0.425 382 K N 0.006 120.415 120.400 0.015 0.000 2.103 382 K HA -0.106 4.214 4.320 0.000 0.000 0.207 382 K C 2.103 178.806 176.600 0.172 0.000 1.048 382 K CA 1.136 57.511 56.287 0.147 0.000 0.930 382 K CB -0.459 32.099 32.500 0.097 0.000 0.716 382 K HN 0.343 nan 8.250 nan 0.000 0.444 383 L N 0.382 121.636 121.223 0.053 0.000 2.083 383 L HA -0.164 4.176 4.340 0.000 0.000 0.209 383 L C 2.589 179.457 176.870 -0.003 0.000 1.083 383 L CA 1.177 56.026 54.840 0.016 0.000 0.752 383 L CB -0.680 41.368 42.059 -0.018 0.000 0.899 383 L HN 0.097 nan 8.230 nan 0.000 0.433 384 A N 0.170 122.988 122.820 -0.003 0.000 1.883 384 A HA -0.242 4.079 4.320 0.000 0.000 0.217 384 A C 1.918 179.499 177.584 -0.004 0.000 1.186 384 A CA 2.064 54.096 52.037 -0.008 0.000 0.624 384 A CB -0.559 18.436 19.000 -0.009 0.000 0.822 384 A HN 0.370 nan 8.150 nan 0.000 0.444 385 D N 0.059 120.477 120.400 0.032 0.000 2.149 385 D HA -0.126 4.514 4.640 0.000 0.000 0.198 385 D C 1.871 178.119 176.300 -0.087 0.000 0.990 385 D CA 0.998 55.017 54.000 0.032 0.000 0.839 385 D CB -0.396 40.519 40.800 0.191 0.000 0.948 385 D HN 0.464 nan 8.370 nan 0.000 0.460 386 L N 0.537 121.676 121.223 -0.140 0.000 2.083 386 L HA -0.135 4.205 4.340 0.000 0.000 0.209 386 L C 2.494 179.267 176.870 -0.162 0.000 1.083 386 L CA 0.822 55.501 54.840 -0.269 0.000 0.752 386 L CB -0.139 41.776 42.059 -0.240 0.000 0.899 386 L HN -0.073 nan 8.230 nan 0.000 0.433 387 R N -0.351 120.095 120.500 -0.090 0.000 2.081 387 R HA -0.092 4.248 4.340 0.000 0.000 0.235 387 R C 2.387 178.651 176.300 -0.059 0.000 1.131 387 R CA 1.489 57.553 56.100 -0.061 0.000 0.960 387 R CB -1.113 29.166 30.300 -0.035 0.000 0.856 387 R HN 0.313 nan 8.270 nan 0.000 0.436 388 S N 1.449 117.114 115.700 -0.058 0.000 2.368 388 S HA -0.014 4.456 4.470 0.000 0.000 0.224 388 S C 2.160 176.723 174.600 -0.062 0.000 1.029 388 S CA 0.823 58.996 58.200 -0.046 0.000 0.988 388 S CB -0.208 62.974 63.200 -0.031 0.000 0.838 388 S HN 0.182 nan 8.310 nan 0.000 0.462 389 L N 1.929 123.088 121.223 -0.107 0.000 2.083 389 L HA -0.142 4.198 4.340 0.000 0.000 0.209 389 L C 2.556 179.362 176.870 -0.106 0.000 1.083 389 L CA 1.027 55.788 54.840 -0.132 0.000 0.752 389 L CB -0.656 41.256 42.059 -0.246 0.000 0.899 389 L HN 0.299 nan 8.230 nan 0.000 0.433 390 N N 0.145 118.780 118.700 -0.108 0.000 2.084 390 N HA -0.210 4.530 4.740 0.000 0.000 0.190 390 N C 1.749 177.247 175.510 -0.021 0.000 1.030 390 N CA 1.460 54.470 53.050 -0.068 0.000 0.849 390 N CB -0.001 38.447 38.487 -0.065 0.000 1.012 390 N HN 0.219 nan 8.380 nan 0.000 0.423 391 E N 0.568 120.752 120.200 -0.027 0.000 2.058 391 E HA -0.209 4.142 4.350 0.000 0.000 0.194 391 E C 1.771 178.362 176.600 -0.016 0.000 0.997 391 E CA 1.102 57.492 56.400 -0.017 0.000 0.801 391 E CB -0.362 29.328 29.700 -0.018 0.000 0.746 391 E HN 0.493 nan 8.360 nan 0.000 0.450 392 E N 0.312 120.502 120.200 -0.016 0.000 2.072 392 E HA -0.162 4.189 4.350 0.000 0.000 0.190 392 E C 2.075 178.671 176.600 -0.008 0.000 0.982 392 E CA 1.094 57.487 56.400 -0.011 0.000 0.803 392 E CB -0.338 29.356 29.700 -0.010 0.000 0.755 392 E HN 0.388 nan 8.360 nan 0.000 0.453 393 H N -0.471 118.532 119.070 -0.112 0.000 2.319 393 H HA -0.110 4.446 4.556 0.000 0.000 0.299 393 H C 2.062 177.355 175.328 -0.059 0.000 1.092 393 H CA 1.798 57.755 56.048 -0.151 0.000 1.302 393 H CB -0.171 29.418 29.762 -0.288 0.000 1.373 393 H HN 0.256 nan 8.280 nan 0.000 0.497 394 S N 0.106 115.719 115.700 -0.144 0.000 2.359 394 S HA -0.189 4.281 4.470 0.000 0.000 0.224 394 S C 2.255 176.816 174.600 -0.066 0.000 1.035 394 S CA 1.918 60.044 58.200 -0.124 0.000 1.018 394 S CB -0.284 62.902 63.200 -0.023 0.000 0.876 394 S HN 0.527 nan 8.310 nan 0.000 0.448 395 K N 0.244 120.615 120.400 -0.049 0.000 2.026 395 K HA -0.130 4.190 4.320 0.000 0.000 0.208 395 K C 2.409 178.986 176.600 -0.039 0.000 1.048 395 K CA 1.716 57.983 56.287 -0.033 0.000 0.929 395 K CB -0.225 32.259 32.500 -0.025 0.000 0.713 395 K HN 0.500 nan 8.250 nan 0.000 0.439 396 Q N -0.937 118.847 119.800 -0.027 0.000 2.123 396 Q HA -0.194 4.146 4.340 0.000 0.000 0.199 396 Q C 1.986 177.945 176.000 -0.068 0.000 0.966 396 Q CA 1.469 57.272 55.803 0.001 0.000 0.845 396 Q CB -0.212 28.640 28.738 0.189 0.000 0.907 396 Q HN 0.436 nan 8.270 nan 0.000 0.439 397 Y N 1.751 121.911 120.300 -0.234 0.000 2.145 397 Y HA -0.248 4.303 4.550 0.001 0.000 0.286 397 Y C 2.506 178.328 175.900 -0.130 0.000 1.145 397 Y CA 1.711 59.653 58.100 -0.264 0.000 1.148 397 Y CB -0.057 38.096 38.460 -0.511 0.000 0.981 397 Y HN -0.088 nan 8.280 nan 0.000 0.507 398 R N -0.324 120.164 120.500 -0.020 0.000 2.103 398 R HA -0.219 4.121 4.340 0.000 0.000 0.242 398 R C 2.669 178.910 176.300 -0.098 0.000 1.142 398 R CA 1.834 57.916 56.100 -0.030 0.000 0.960 398 R CB -0.655 29.653 30.300 0.014 0.000 0.858 398 R HN 0.436 nan 8.270 nan 0.000 0.439 399 S N 0.210 115.842 115.700 -0.114 0.000 2.357 399 S HA -0.114 4.357 4.470 0.000 0.000 0.221 399 S C 2.005 176.554 174.600 -0.085 0.000 1.031 399 S CA 1.042 59.183 58.200 -0.098 0.000 0.982 399 S CB -0.312 62.828 63.200 -0.100 0.000 0.853 399 S HN 0.439 nan 8.310 nan 0.000 0.458 400 L N 1.722 122.833 121.223 -0.187 0.000 1.978 400 L HA -0.164 4.176 4.340 0.000 0.000 0.218 400 L C 2.673 179.402 176.870 -0.236 0.000 1.075 400 L CA 2.299 56.998 54.840 -0.236 0.000 0.767 400 L CB -0.685 41.158 42.059 -0.359 0.000 0.890 400 L HN 0.633 nan 8.230 nan 0.000 0.434 401 S N -1.391 114.072 115.700 -0.395 0.000 2.481 401 S HA -0.215 4.255 4.470 0.000 0.000 0.231 401 S C 1.899 176.427 174.600 -0.120 0.000 0.996 401 S CA 0.799 58.788 58.200 -0.352 0.000 0.942 401 S CB -0.951 61.865 63.200 -0.641 0.000 0.768 401 S HN 0.524 nan 8.310 nan 0.000 0.520 402 F N 3.121 122.958 119.950 -0.189 0.000 2.216 402 F HA 0.056 4.584 4.527 0.001 0.000 0.300 402 F C 1.766 177.511 175.800 -0.092 0.000 1.085 402 F CA 1.246 59.178 58.000 -0.113 0.000 1.326 402 F CB -0.772 38.171 39.000 -0.095 0.000 1.027 402 F HN 0.441 nan 8.300 nan 0.000 0.497 403 Q N 1.728 121.488 119.800 -0.067 0.000 2.286 403 Q HA 0.160 4.501 4.340 0.000 0.000 0.265 403 Q C -2.146 173.760 176.000 -0.157 0.000 1.080 403 Q CA -1.330 54.394 55.803 -0.133 0.000 0.906 403 Q CB -0.437 28.271 28.738 -0.050 0.000 1.227 403 Q HN 0.172 nan 8.270 nan 0.000 0.409 404 P HA -0.234 nan 4.420 nan 0.000 0.218 404 P C 1.090 178.333 177.300 -0.095 0.000 1.148 404 P CA 1.417 64.432 63.100 -0.143 0.000 0.822 404 P CB 0.431 32.044 31.700 -0.145 0.000 0.784 405 E N -0.543 119.608 120.200 -0.082 0.000 2.265 405 E HA -0.178 4.172 4.350 0.000 0.000 0.196 405 E C 1.154 177.721 176.600 -0.054 0.000 0.996 405 E CA 1.147 57.513 56.400 -0.057 0.000 0.832 405 E CB -1.026 28.647 29.700 -0.046 0.000 0.756 405 E HN 0.277 nan 8.360 nan 0.000 0.491 406 N N 1.392 120.051 118.700 -0.068 0.000 2.251 406 N HA -0.071 4.669 4.740 0.000 0.000 0.181 406 N C 2.040 177.508 175.510 -0.069 0.000 1.019 406 N CA 1.730 54.737 53.050 -0.070 0.000 0.862 406 N CB -0.287 38.142 38.487 -0.096 0.000 0.992 406 N HN 0.333 nan 8.380 nan 0.000 0.429 407 S N 0.761 116.411 115.700 -0.083 0.000 2.419 407 S HA -0.028 4.442 4.470 0.000 0.000 0.233 407 S C 1.949 176.529 174.600 -0.032 0.000 1.016 407 S CA 0.629 58.791 58.200 -0.062 0.000 0.974 407 S CB -0.341 62.816 63.200 -0.072 0.000 0.786 407 S HN 0.196 nan 8.310 nan 0.000 0.492 408 M N 0.793 120.370 119.600 -0.038 0.000 2.267 408 M HA -0.011 4.469 4.480 0.000 0.000 0.263 408 M C 1.328 177.619 176.300 -0.015 0.000 1.063 408 M CA 1.143 56.428 55.300 -0.025 0.000 1.090 408 M CB -0.246 32.338 32.600 -0.027 0.000 1.392 408 M HN 0.184 nan 8.290 nan 0.000 0.422 409 K N 0.186 120.577 120.400 -0.016 0.000 2.444 409 K HA 0.270 4.590 4.320 0.000 0.000 0.193 409 K C 0.774 177.373 176.600 -0.002 0.000 1.024 409 K CA 0.258 56.541 56.287 -0.008 0.000 1.077 409 K CB -0.093 32.402 32.500 -0.009 0.000 0.833 409 K HN 0.346 nan 8.250 nan 0.000 0.517 410 L N 0.625 121.853 121.223 0.008 0.000 2.567 410 L HA 0.197 4.537 4.340 0.000 0.000 0.238 410 L C 1.010 177.887 176.870 0.012 0.000 1.168 410 L CA -0.529 54.330 54.840 0.032 0.000 0.817 410 L CB 0.430 42.540 42.059 0.086 0.000 1.409 410 L HN 0.013 nan 8.230 nan 0.000 0.502 411 T N -4.145 110.416 114.554 0.010 0.000 2.952 411 T HA 0.375 4.725 4.350 0.000 0.000 0.286 411 T C -2.155 172.543 174.700 -0.004 0.000 1.024 411 T CA -1.898 60.195 62.100 -0.013 0.000 1.029 411 T CB 1.802 70.643 68.868 -0.045 0.000 1.094 411 T HN 0.241 nan 8.240 nan 0.000 0.515 412 P HA -0.048 nan 4.420 nan 0.000 0.215 412 P C 1.651 178.932 177.300 -0.032 0.000 1.153 412 P CA 0.331 63.423 63.100 -0.013 0.000 0.853 412 P CB -0.021 31.671 31.700 -0.014 0.000 0.788 413 L N -0.531 120.659 121.223 -0.056 0.000 2.046 413 L HA -0.126 4.215 4.340 0.000 0.000 0.208 413 L C 2.219 178.998 176.870 -0.151 0.000 1.077 413 L CA 1.758 56.539 54.840 -0.099 0.000 0.747 413 L CB -1.169 40.825 42.059 -0.109 0.000 0.896 413 L HN -0.202 nan 8.230 nan 0.000 0.432 414 V N -0.411 119.431 119.914 -0.119 0.000 2.332 414 V HA -0.317 3.804 4.120 0.000 0.000 0.248 414 V C 2.542 178.621 176.094 -0.025 0.000 1.055 414 V CA 2.024 64.251 62.300 -0.122 0.000 1.038 414 V CB -0.540 31.325 31.823 0.070 0.000 0.651 414 V HN 0.431 nan 8.190 nan 0.000 0.450 415 L N -0.370 120.886 121.223 0.055 0.000 2.093 415 L HA -0.173 4.168 4.340 0.000 0.000 0.208 415 L C 2.587 179.484 176.870 0.046 0.000 1.085 415 L CA 1.805 56.718 54.840 0.122 0.000 0.755 415 L CB -0.466 41.648 42.059 0.091 0.000 0.904 415 L HN 0.426 nan 8.230 nan 0.000 0.435 416 E N -0.045 120.138 120.200 -0.028 0.000 2.072 416 E HA -0.172 4.178 4.350 0.000 0.000 0.191 416 E C 2.182 178.729 176.600 -0.089 0.000 0.985 416 E CA 1.293 57.666 56.400 -0.045 0.000 0.801 416 E CB 0.225 29.890 29.700 -0.057 0.000 0.750 416 E HN 0.246 nan 8.360 nan 0.000 0.452 417 V N 0.097 119.884 119.914 -0.212 0.000 2.346 417 V HA -0.163 3.958 4.120 0.000 0.000 0.244 417 V C 1.927 177.858 176.094 -0.271 0.000 1.037 417 V CA 1.589 63.689 62.300 -0.333 0.000 1.029 417 V CB -0.451 31.007 31.823 -0.608 0.000 0.663 417 V HN 0.304 nan 8.190 nan 0.000 0.454 418 F N 0.037 119.884 119.950 -0.173 0.000 2.530 418 F HA 0.490 5.017 4.527 0.000 0.000 0.292 418 F C 1.213 176.916 175.800 -0.162 0.000 1.109 418 F CA 0.618 58.404 58.000 -0.357 0.000 1.450 418 F CB 0.490 38.900 39.000 -0.983 0.000 1.114 418 F HN 0.355 nan 8.300 nan 0.000 0.560 419 G N 0.873 109.792 108.800 0.199 0.000 2.379 419 G HA2 -0.086 3.875 3.960 0.000 0.000 0.609 419 G HA3 -0.086 3.875 3.960 0.000 0.000 0.609 419 G C -1.739 173.353 174.900 0.320 0.000 1.484 419 G CA -1.009 44.259 45.100 0.280 0.000 0.921 419 G HN -0.001 nan 8.290 nan 0.000 0.658 420 N N 1.588 120.397 118.700 0.181 0.000 2.813 420 N HA 0.369 5.109 4.740 0.000 0.000 0.282 420 N C 0.676 176.240 175.510 0.089 0.000 1.748 420 N CA 0.595 53.717 53.050 0.121 0.000 0.860 420 N CB 0.062 38.595 38.487 0.075 0.000 1.204 420 N HN 1.156 nan 8.380 nan 0.000 0.490 421 E N 0.000 120.263 120.200 0.105 0.000 2.725 421 E HA 0.000 4.350 4.350 0.000 0.000 0.291 421 E CA 0.000 56.468 56.400 0.114 0.000 0.976 421 E CB 0.000 29.743 29.700 0.072 0.000 0.812 421 E HN 0.000 nan 8.360 nan 0.000 0.440