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 1uxe_1_A DATA FIRST_RESID 182 DATA SEQUENCE DTRTLWTTPD TSPNCTIAQD KDSKLTLVLT KCGSQILANV SLIVVAGKYH DATA SEQUENCE IINNKTNPKI KSFTIKLLFN KNGVLLDNSN LGKAYWNFRS GNSNVSTAYE DATA SEQUENCE KAIGFMPNLV AYPKPSNSKK YARDIVYGTI YLGGKPDQPA VIKTTFNQET DATA SEQUENCE GCEYSITFNF SWSKTYENVE FETTSFTFSY IAQE 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 182 D HA 0.000 nan 4.640 nan 0.000 0.175 182 D C 0.000 176.249 176.300 -0.085 0.000 2.045 182 D CA 0.000 53.955 54.000 -0.074 0.000 0.868 182 D CB 0.000 40.758 40.800 -0.070 0.000 0.688 183 T N 0.105 114.627 114.554 -0.053 0.000 3.393 183 T HA 0.509 4.858 4.350 -0.001 0.000 0.298 183 T C 0.677 175.369 174.700 -0.013 0.000 1.004 183 T CA -0.451 61.617 62.100 -0.053 0.000 0.956 183 T CB 0.905 69.736 68.868 -0.062 0.000 1.182 183 T HN 0.014 nan 8.240 nan 0.000 0.497 184 R N 0.979 121.519 120.500 0.068 0.000 2.583 184 R HA 0.610 4.950 4.340 -0.001 0.000 0.268 184 R C -0.419 175.993 176.300 0.186 0.000 1.101 184 R CA -0.329 55.833 56.100 0.105 0.000 1.180 184 R CB 0.491 30.851 30.300 0.100 0.000 1.128 184 R HN 0.117 nan 8.270 nan 0.000 0.568 185 T N 1.861 116.426 114.554 0.018 0.000 2.807 185 T HA 0.355 4.705 4.350 -0.001 0.000 0.279 185 T C -1.253 173.255 174.700 -0.320 0.000 0.993 185 T CA -0.574 61.450 62.100 -0.127 0.000 0.970 185 T CB 1.155 69.811 68.868 -0.354 0.000 0.950 185 T HN 0.119 nan 8.240 nan 0.000 0.441 186 L N 6.107 127.061 121.223 -0.448 0.000 2.333 186 L HA 0.871 5.211 4.340 -0.001 0.000 0.280 186 L C -1.462 175.136 176.870 -0.453 0.000 1.004 186 L CA -0.298 54.017 54.840 -0.875 0.000 0.820 186 L CB 0.738 41.937 42.059 -1.434 0.000 1.247 186 L HN 0.790 nan 8.230 nan 0.000 0.416 187 W N 2.772 123.696 121.300 -0.625 0.000 2.961 187 W HA 0.533 5.193 4.660 -0.001 0.000 0.368 187 W C -0.135 176.388 176.519 0.007 0.000 1.213 187 W CA -0.472 56.756 57.345 -0.196 0.000 1.173 187 W CB 0.262 29.705 29.460 -0.028 0.000 1.487 187 W HN 0.502 nan 8.180 nan 0.000 0.585 188 T N -1.560 113.175 114.554 0.302 0.000 3.086 188 T HA 0.333 4.682 4.350 -0.001 0.000 0.250 188 T C 0.690 175.242 174.700 -0.246 0.000 1.074 188 T CA 0.909 63.124 62.100 0.191 0.000 0.988 188 T CB -0.965 68.043 68.868 0.233 0.000 0.988 188 T HN 1.634 nan 8.240 nan 0.000 0.530 189 T N -0.611 113.344 114.554 -0.998 0.000 0.541 189 T HA -0.077 4.272 4.350 -0.001 0.000 0.774 189 T C -2.710 171.480 174.700 -0.850 0.000 0.992 189 T CA -0.181 61.099 62.100 -1.367 0.000 4.077 189 T CB -1.547 67.006 68.868 -0.526 0.000 2.303 189 T HN 0.214 nan 8.240 nan 0.000 0.398 190 P HA 0.208 nan 4.420 nan 0.000 0.258 190 P C 0.219 177.401 177.300 -0.198 0.000 1.416 190 P CA 0.456 63.345 63.100 -0.351 0.000 0.927 190 P CB -0.291 31.270 31.700 -0.231 0.000 1.444 191 D N 0.217 120.493 120.400 -0.207 0.000 2.398 191 D HA 0.067 4.706 4.640 -0.001 0.000 0.264 191 D C 0.736 176.966 176.300 -0.117 0.000 1.263 191 D CA -0.009 53.910 54.000 -0.137 0.000 1.037 191 D CB -0.525 40.190 40.800 -0.142 0.000 1.101 191 D HN -0.105 nan 8.370 nan 0.000 0.551 192 T N -4.214 110.281 114.554 -0.098 0.000 3.296 192 T HA 0.262 4.612 4.350 -0.001 0.000 0.285 192 T C 0.234 174.877 174.700 -0.095 0.000 1.014 192 T CA -0.664 61.387 62.100 -0.082 0.000 0.920 192 T CB -0.649 68.185 68.868 -0.057 0.000 1.143 192 T HN 0.306 nan 8.240 nan 0.000 0.522 193 S N 3.237 118.858 115.700 -0.131 0.000 2.448 193 S HA 0.401 4.871 4.470 -0.001 0.000 0.279 193 S C -2.454 172.061 174.600 -0.142 0.000 1.195 193 S CA -1.354 56.756 58.200 -0.150 0.000 1.051 193 S CB -0.079 62.991 63.200 -0.216 0.000 0.948 193 S HN 0.194 nan 8.310 nan 0.000 0.493 194 P HA -0.020 nan 4.420 nan 0.000 0.261 194 P C -0.214 177.033 177.300 -0.088 0.000 1.158 194 P CA 0.583 63.628 63.100 -0.092 0.000 0.758 194 P CB 0.179 31.827 31.700 -0.088 0.000 0.763 195 N N 1.007 119.672 118.700 -0.057 0.000 2.110 195 N HA 0.111 4.851 4.740 -0.001 0.000 0.230 195 N C -1.099 174.410 175.510 -0.001 0.000 1.353 195 N CA -0.205 52.831 53.050 -0.024 0.000 0.807 195 N CB -0.285 38.199 38.487 -0.006 0.000 1.244 195 N HN 0.344 nan 8.380 nan 0.000 0.504 196 C N 0.249 119.536 119.300 -0.021 0.000 2.985 196 C HA 0.764 5.224 4.460 -0.001 0.000 0.314 196 C C -1.209 173.759 174.990 -0.036 0.000 1.215 196 C CA -0.090 58.917 59.018 -0.018 0.000 1.414 196 C CB 1.080 28.817 27.740 -0.006 0.000 1.842 196 C HN 0.355 nan 8.230 nan 0.000 0.477 197 T N 5.674 120.209 114.554 -0.032 0.000 2.893 197 T HA 0.405 4.755 4.350 -0.001 0.000 0.324 197 T C 0.911 175.588 174.700 -0.039 0.000 1.082 197 T CA -0.167 61.910 62.100 -0.038 0.000 0.983 197 T CB 0.701 69.553 68.868 -0.027 0.000 1.005 197 T HN 0.588 nan 8.240 nan 0.000 0.475 198 I N 1.131 121.661 120.570 -0.067 0.000 2.685 198 I HA 0.198 4.368 4.170 -0.001 0.000 0.251 198 I C 2.239 178.345 176.117 -0.018 0.000 1.102 198 I CA 0.394 61.646 61.300 -0.080 0.000 1.442 198 I CB 0.015 37.863 38.000 -0.253 0.000 1.194 198 I HN 0.637 nan 8.210 nan 0.000 0.448 199 A N -0.346 122.469 122.820 -0.008 0.000 2.066 199 A HA 0.250 4.569 4.320 -0.001 0.000 0.198 199 A C 0.559 178.132 177.584 -0.018 0.000 1.405 199 A CA -0.022 52.027 52.037 0.020 0.000 0.973 199 A CB 0.326 19.344 19.000 0.030 0.000 1.026 199 A HN 0.444 nan 8.150 nan 0.000 0.474 200 Q N -0.536 119.241 119.800 -0.037 0.000 2.462 200 Q HA 0.448 4.787 4.340 -0.001 0.000 0.285 200 Q C -1.754 174.219 176.000 -0.044 0.000 1.035 200 Q CA -0.910 54.869 55.803 -0.040 0.000 0.799 200 Q CB 0.801 29.510 28.738 -0.048 0.000 1.452 200 Q HN -0.006 nan 8.270 nan 0.000 0.404 201 D N 2.018 122.395 120.400 -0.038 0.000 2.570 201 D HA -0.075 4.565 4.640 -0.001 0.000 0.243 201 D C -0.301 175.972 176.300 -0.045 0.000 1.171 201 D CA 0.933 54.911 54.000 -0.036 0.000 0.879 201 D CB 0.346 41.129 40.800 -0.028 0.000 1.143 201 D HN 0.514 nan 8.370 nan 0.000 0.511 202 K N 2.847 123.220 120.400 -0.045 0.000 3.096 202 K HA -0.194 4.126 4.320 -0.001 0.000 0.266 202 K C 0.052 176.606 176.600 -0.076 0.000 1.043 202 K CA 0.998 57.253 56.287 -0.054 0.000 0.758 202 K CB -1.507 30.964 32.500 -0.049 0.000 1.260 202 K HN 0.732 nan 8.250 nan 0.000 0.481 203 D N -0.726 119.623 120.400 -0.085 0.000 2.349 203 D HA -0.013 4.627 4.640 -0.001 0.000 0.224 203 D C 0.575 176.799 176.300 -0.126 0.000 1.029 203 D CA 0.540 54.472 54.000 -0.113 0.000 0.879 203 D CB 0.210 40.943 40.800 -0.111 0.000 0.906 203 D HN 0.324 nan 8.370 nan 0.000 0.528 204 S N -1.719 113.919 115.700 -0.102 0.000 2.596 204 S HA 0.575 5.044 4.470 -0.001 0.000 0.270 204 S C -1.182 173.379 174.600 -0.065 0.000 1.155 204 S CA -1.186 56.959 58.200 -0.093 0.000 0.827 204 S CB 2.328 65.460 63.200 -0.114 0.000 1.130 204 S HN -0.009 nan 8.310 nan 0.000 0.467 205 K N 1.321 121.690 120.400 -0.051 0.000 2.464 205 K HA 0.585 4.905 4.320 -0.001 0.000 0.252 205 K C -1.523 175.072 176.600 -0.008 0.000 1.000 205 K CA -0.868 55.398 56.287 -0.036 0.000 0.951 205 K CB 0.670 33.143 32.500 -0.045 0.000 1.183 205 K HN 0.696 nan 8.250 nan 0.000 0.445 206 L N 3.934 125.164 121.223 0.012 0.000 2.278 206 L HA 0.473 4.813 4.340 -0.001 0.000 0.287 206 L C -0.876 176.029 176.870 0.058 0.000 1.072 206 L CA 0.523 55.387 54.840 0.040 0.000 0.819 206 L CB 1.071 43.166 42.059 0.061 0.000 1.176 206 L HN 0.675 nan 8.230 nan 0.000 0.435 207 T N 6.882 121.474 114.554 0.062 0.000 2.753 207 T HA 0.547 4.897 4.350 -0.001 0.000 0.297 207 T C -0.789 173.997 174.700 0.143 0.000 0.981 207 T CA -0.170 61.978 62.100 0.080 0.000 0.956 207 T CB 0.682 69.581 68.868 0.051 0.000 0.936 207 T HN 0.469 nan 8.240 nan 0.000 0.463 208 L N 5.035 126.402 121.223 0.241 0.000 2.409 208 L HA 0.741 5.081 4.340 -0.001 0.000 0.272 208 L C -1.349 175.793 176.870 0.454 0.000 0.980 208 L CA -0.630 54.414 54.840 0.340 0.000 0.826 208 L CB 1.854 44.155 42.059 0.403 0.000 1.268 208 L HN 0.413 nan 8.230 nan 0.000 0.407 209 V N 6.481 126.618 119.914 0.370 0.000 2.409 209 V HA 0.473 4.592 4.120 -0.001 0.000 0.290 209 V C -0.387 175.854 176.094 0.245 0.000 1.017 209 V CA -0.465 62.044 62.300 0.348 0.000 0.841 209 V CB 1.522 33.529 31.823 0.307 0.000 1.003 209 V HN 0.593 nan 8.190 nan 0.000 0.426 210 L N 4.369 125.743 121.223 0.252 0.000 2.305 210 L HA 0.658 4.998 4.340 -0.001 0.000 0.284 210 L C -0.006 176.993 176.870 0.215 0.000 1.013 210 L CA -0.139 54.843 54.840 0.235 0.000 0.819 210 L CB 1.926 44.232 42.059 0.411 0.000 1.227 210 L HN 0.536 nan 8.230 nan 0.000 0.417 211 T N 2.513 117.121 114.554 0.089 0.000 2.812 211 T HA 0.241 4.591 4.350 -0.001 0.000 0.282 211 T C -0.315 174.320 174.700 -0.108 0.000 0.990 211 T CA -0.641 61.487 62.100 0.048 0.000 0.960 211 T CB 1.885 70.737 68.868 -0.027 0.000 0.948 211 T HN 0.388 nan 8.240 nan 0.000 0.438 212 K N 2.043 122.334 120.400 -0.181 0.000 2.312 212 K HA 0.381 4.701 4.320 -0.001 0.000 0.287 212 K C -0.919 175.533 176.600 -0.247 0.000 1.062 212 K CA -0.499 55.545 56.287 -0.404 0.000 0.934 212 K CB 0.208 32.273 32.500 -0.724 0.000 1.027 212 K HN 0.653 nan 8.250 nan 0.000 0.478 213 C N 4.961 124.115 119.300 -0.243 0.000 3.003 213 C HA 0.447 4.907 4.460 -0.001 0.000 0.241 213 C C 0.868 175.754 174.990 -0.174 0.000 1.224 213 C CA -0.401 58.514 59.018 -0.172 0.000 1.560 213 C CB -0.776 26.876 27.740 -0.147 0.000 1.768 213 C HN 1.210 nan 8.230 nan 0.000 0.440 214 G N 2.535 111.231 108.800 -0.173 0.000 2.583 214 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.292 214 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.292 214 G C 1.357 176.147 174.900 -0.183 0.000 1.203 214 G CA 0.704 45.711 45.100 -0.155 0.000 0.987 214 G HN 0.876 nan 8.290 nan 0.000 0.554 215 S N 0.414 116.027 115.700 -0.146 0.000 2.547 215 S HA 0.121 4.591 4.470 -0.001 0.000 0.235 215 S C 1.019 175.519 174.600 -0.167 0.000 0.980 215 S CA 2.076 60.191 58.200 -0.141 0.000 0.941 215 S CB -0.248 62.892 63.200 -0.100 0.000 0.763 215 S HN 0.577 nan 8.310 nan 0.000 0.532 216 Q N 0.276 119.956 119.800 -0.200 0.000 2.387 216 Q HA 0.513 4.853 4.340 -0.001 0.000 0.273 216 Q C -1.338 174.439 176.000 -0.370 0.000 1.089 216 Q CA -0.885 54.767 55.803 -0.252 0.000 0.824 216 Q CB 1.646 30.275 28.738 -0.181 0.000 1.367 216 Q HN 0.226 nan 8.270 nan 0.000 0.443 217 I N 2.572 122.803 120.570 -0.566 0.000 2.362 217 I HA 0.231 4.400 4.170 -0.001 0.000 0.289 217 I C -0.601 175.212 176.117 -0.507 0.000 0.994 217 I CA -0.744 60.175 61.300 -0.635 0.000 1.158 217 I CB 1.150 38.528 38.000 -1.038 0.000 1.315 217 I HN 0.481 nan 8.210 nan 0.000 0.451 218 L N 7.023 128.055 121.223 -0.319 0.000 2.281 218 L HA 0.665 5.005 4.340 -0.001 0.000 0.285 218 L C 0.089 176.808 176.870 -0.252 0.000 1.074 218 L CA 0.088 54.777 54.840 -0.251 0.000 0.817 218 L CB 0.766 42.725 42.059 -0.166 0.000 1.168 218 L HN 0.709 nan 8.230 nan 0.000 0.434 219 A N 5.157 127.734 122.820 -0.404 0.000 2.340 219 A HA 0.661 4.981 4.320 -0.001 0.000 0.331 219 A C -0.774 176.581 177.584 -0.382 0.000 1.140 219 A CA -0.714 51.052 52.037 -0.452 0.000 0.801 219 A CB 0.854 19.279 19.000 -0.958 0.000 1.234 219 A HN 0.765 nan 8.150 nan 0.000 0.469 220 N N 1.148 119.785 118.700 -0.105 0.000 2.430 220 N HA 0.487 5.226 4.740 -0.001 0.000 0.290 220 N C -2.256 173.341 175.510 0.144 0.000 1.063 220 N CA -0.119 52.942 53.050 0.017 0.000 0.883 220 N CB 2.072 40.586 38.487 0.045 0.000 1.465 220 N HN 0.557 nan 8.380 nan 0.000 0.493 221 V N 2.388 122.428 119.914 0.211 0.000 2.876 221 V HA 0.807 4.927 4.120 -0.001 0.000 0.312 221 V C -0.894 175.307 176.094 0.178 0.000 1.085 221 V CA -0.214 62.198 62.300 0.186 0.000 0.945 221 V CB 2.041 33.951 31.823 0.146 0.000 1.017 221 V HN 0.880 nan 8.190 nan 0.000 0.428 222 S N 5.640 121.419 115.700 0.131 0.000 2.625 222 S HA 0.879 5.349 4.470 -0.001 0.000 0.271 222 S C -1.563 173.108 174.600 0.118 0.000 1.161 222 S CA -0.768 57.518 58.200 0.144 0.000 0.820 222 S CB 1.839 65.109 63.200 0.116 0.000 1.137 222 S HN 1.378 nan 8.310 nan 0.000 0.470 223 L N 0.602 121.897 121.223 0.119 0.000 2.445 223 L HA 0.778 5.118 4.340 -0.001 0.000 0.262 223 L C -1.966 174.939 176.870 0.058 0.000 0.974 223 L CA -0.620 54.260 54.840 0.067 0.000 0.822 223 L CB 1.800 43.854 42.059 -0.007 0.000 1.339 223 L HN 0.906 nan 8.230 nan 0.000 0.409 224 I N 5.058 125.648 120.570 0.032 0.000 2.468 224 I HA 0.410 4.579 4.170 -0.001 0.000 0.284 224 I C -0.975 175.151 176.117 0.015 0.000 1.038 224 I CA -0.752 60.568 61.300 0.033 0.000 1.083 224 I CB 1.992 39.996 38.000 0.007 0.000 1.223 224 I HN 0.233 nan 8.210 nan 0.000 0.443 225 V N 6.768 126.716 119.914 0.057 0.000 2.407 225 V HA 0.155 4.274 4.120 -0.001 0.000 0.278 225 V C 0.834 176.926 176.094 -0.002 0.000 1.037 225 V CA -0.379 61.916 62.300 -0.008 0.000 0.900 225 V CB 1.634 33.443 31.823 -0.024 0.000 0.983 225 V HN 0.656 nan 8.190 nan 0.000 0.459 226 V N 1.409 121.214 119.914 -0.183 0.000 3.605 226 V HA 0.836 4.955 4.120 -0.001 0.000 0.284 226 V C 0.444 176.054 176.094 -0.807 0.000 1.386 226 V CA 0.686 62.729 62.300 -0.430 0.000 1.053 226 V CB 0.056 31.738 31.823 -0.236 0.000 0.857 226 V HN 1.005 nan 8.190 nan 0.000 0.436 227 A N -1.222 121.280 122.820 -0.531 0.000 2.566 227 A HA 0.837 5.157 4.320 -0.001 0.000 0.290 227 A C 0.174 177.662 177.584 -0.159 0.000 1.071 227 A CA 0.097 51.912 52.037 -0.371 0.000 0.658 227 A CB 0.612 19.472 19.000 -0.233 0.000 1.285 227 A HN 2.031 nan 8.150 nan 0.000 0.427 228 G N 0.050 108.798 108.800 -0.088 0.000 2.698 228 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.225 228 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.225 228 G C 0.700 175.546 174.900 -0.090 0.000 1.345 228 G CA 0.649 45.700 45.100 -0.081 0.000 0.871 228 G HN 1.522 nan 8.290 nan 0.000 0.540 229 K N -1.013 119.271 120.400 -0.193 0.000 2.211 229 K HA -0.077 4.242 4.320 -0.001 0.000 0.204 229 K C 1.496 177.793 176.600 -0.506 0.000 1.047 229 K CA 2.253 58.322 56.287 -0.363 0.000 0.935 229 K CB -0.204 31.983 32.500 -0.521 0.000 0.728 229 K HN 0.527 nan 8.250 nan 0.000 0.452 230 Y N -1.096 119.123 120.300 -0.135 0.000 2.555 230 Y HA 0.088 4.638 4.550 -0.001 0.000 0.259 230 Y C 1.703 177.542 175.900 -0.101 0.000 1.179 230 Y CA -0.204 57.778 58.100 -0.197 0.000 1.230 230 Y CB -0.049 38.039 38.460 -0.619 0.000 1.146 230 Y HN 0.227 nan 8.280 nan 0.000 0.526 231 H N -0.097 118.936 119.070 -0.060 0.000 2.333 231 H HA 0.028 4.583 4.556 -0.001 0.000 0.302 231 H C -0.072 175.259 175.328 0.004 0.000 1.075 231 H CA 0.964 56.995 56.048 -0.028 0.000 1.348 231 H CB 0.426 30.159 29.762 -0.049 0.000 1.393 231 H HN -0.061 nan 8.280 nan 0.000 0.509 232 I N 2.838 123.350 120.570 -0.097 0.000 2.439 232 I HA 0.174 4.343 4.170 -0.001 0.000 0.285 232 I C -0.562 175.538 176.117 -0.028 0.000 1.021 232 I CA -0.698 60.503 61.300 -0.165 0.000 1.091 232 I CB 1.599 39.472 38.000 -0.212 0.000 1.242 232 I HN 0.117 nan 8.210 nan 0.000 0.439 233 I N 5.891 126.467 120.570 0.009 0.000 2.396 233 I HA 0.337 4.506 4.170 -0.001 0.000 0.292 233 I C 0.336 176.530 176.117 0.129 0.000 0.999 233 I CA -0.234 61.136 61.300 0.116 0.000 1.310 233 I CB 0.970 39.052 38.000 0.137 0.000 1.404 233 I HN 0.497 nan 8.210 nan 0.000 0.496 234 N N 5.190 123.987 118.700 0.160 0.000 2.581 234 N HA 0.230 4.969 4.740 -0.001 0.000 0.279 234 N C -0.333 175.276 175.510 0.164 0.000 1.124 234 N CA -0.264 52.869 53.050 0.139 0.000 0.833 234 N CB 0.607 39.139 38.487 0.077 0.000 1.338 234 N HN 0.468 nan 8.380 nan 0.000 0.533 235 N N 1.527 120.347 118.700 0.200 0.000 2.314 235 N HA 0.110 4.849 4.740 -0.001 0.000 0.200 235 N C 1.056 176.626 175.510 0.101 0.000 1.135 235 N CA 0.153 53.307 53.050 0.174 0.000 0.835 235 N CB 0.870 39.490 38.487 0.220 0.000 0.989 235 N HN 0.420 nan 8.380 nan 0.000 0.478 236 K N -0.215 120.235 120.400 0.084 0.000 2.099 236 K HA -0.000 4.319 4.320 -0.001 0.000 0.203 236 K C 2.000 178.627 176.600 0.045 0.000 1.047 236 K CA 1.353 57.673 56.287 0.054 0.000 0.963 236 K CB 0.119 32.647 32.500 0.047 0.000 0.759 236 K HN 0.264 nan 8.250 nan 0.000 0.451 237 T N -1.411 113.171 114.554 0.048 0.000 3.014 237 T HA 0.028 4.377 4.350 -0.001 0.000 0.263 237 T C 0.528 175.251 174.700 0.039 0.000 1.078 237 T CA 0.511 62.632 62.100 0.036 0.000 1.135 237 T CB -0.068 68.817 68.868 0.029 0.000 0.895 237 T HN -0.030 nan 8.240 nan 0.000 0.480 238 N N 2.047 120.782 118.700 0.058 0.000 2.791 238 N HA 0.322 5.061 4.740 -0.001 0.000 0.265 238 N C -2.300 173.256 175.510 0.078 0.000 1.580 238 N CA -1.617 51.468 53.050 0.058 0.000 0.809 238 N CB 1.831 40.354 38.487 0.060 0.000 1.178 238 N HN 0.155 nan 8.380 nan 0.000 0.499 239 P HA -0.214 nan 4.420 nan 0.000 0.218 239 P C 0.389 177.707 177.300 0.030 0.000 1.146 239 P CA 1.261 64.391 63.100 0.049 0.000 0.813 239 P CB 0.392 32.108 31.700 0.026 0.000 0.778 240 K N -0.590 119.824 120.400 0.024 0.000 2.426 240 K HA 0.141 4.461 4.320 -0.001 0.000 0.193 240 K C 0.969 177.573 176.600 0.006 0.000 1.028 240 K CA 0.109 56.396 56.287 0.000 0.000 1.047 240 K CB -0.017 32.484 32.500 0.001 0.000 0.821 240 K HN 0.251 nan 8.250 nan 0.000 0.513 241 I N 2.574 123.186 120.570 0.069 0.000 2.243 241 I HA 0.026 4.196 4.170 -0.001 0.000 0.297 241 I C 0.596 176.754 176.117 0.069 0.000 1.161 241 I CA 0.112 61.504 61.300 0.153 0.000 1.298 241 I CB 0.294 38.438 38.000 0.239 0.000 1.475 241 I HN -0.074 nan 8.210 nan 0.000 0.561 242 K N 2.997 123.224 120.400 -0.289 0.000 2.438 242 K HA 0.246 4.565 4.320 -0.001 0.000 0.206 242 K C 0.098 175.925 176.600 -1.287 0.000 1.081 242 K CA 0.141 55.824 56.287 -1.007 0.000 1.053 242 K CB 0.873 33.015 32.500 -0.597 0.000 0.908 242 K HN 0.627 nan 8.250 nan 0.000 0.556 243 S N -0.069 115.263 115.700 -0.613 0.000 2.595 243 S HA 0.749 5.218 4.470 -0.001 0.000 0.270 243 S C -1.029 173.510 174.600 -0.102 0.000 1.145 243 S CA -1.044 56.919 58.200 -0.395 0.000 0.825 243 S CB 1.268 64.293 63.200 -0.293 0.000 1.107 243 S HN 0.115 nan 8.310 nan 0.000 0.461 244 F N -1.841 118.004 119.950 -0.176 0.000 2.741 244 F HA 0.881 5.408 4.527 -0.001 0.000 0.313 244 F C -1.219 174.532 175.800 -0.081 0.000 1.153 244 F CA -0.788 57.043 58.000 -0.282 0.000 0.931 244 F CB 1.221 39.714 39.000 -0.847 0.000 1.335 244 F HN 0.640 nan 8.300 nan 0.000 0.460 245 T N 2.431 117.107 114.554 0.203 0.000 2.886 245 T HA 0.691 5.041 4.350 -0.001 0.000 0.292 245 T C -1.005 173.823 174.700 0.214 0.000 1.012 245 T CA -0.446 61.745 62.100 0.152 0.000 0.982 245 T CB 1.727 70.616 68.868 0.035 0.000 1.018 245 T HN 0.640 nan 8.240 nan 0.000 0.451 246 I N 2.999 123.720 120.570 0.253 0.000 2.436 246 I HA 0.436 4.606 4.170 -0.001 0.000 0.289 246 I C -0.357 175.837 176.117 0.128 0.000 1.010 246 I CA -0.863 60.577 61.300 0.233 0.000 1.098 246 I CB 1.760 39.994 38.000 0.391 0.000 1.266 246 I HN 0.361 nan 8.210 nan 0.000 0.434 247 K N 6.616 127.033 120.400 0.028 0.000 2.324 247 K HA 0.682 5.001 4.320 -0.001 0.000 0.253 247 K C -1.487 175.034 176.600 -0.131 0.000 0.932 247 K CA -0.860 55.385 56.287 -0.069 0.000 0.799 247 K CB 2.546 34.998 32.500 -0.080 0.000 1.154 247 K HN 0.245 nan 8.250 nan 0.000 0.425 248 L N 3.872 124.970 121.223 -0.209 0.000 2.316 248 L HA 0.417 4.756 4.340 -0.001 0.000 0.280 248 L C -1.002 175.535 176.870 -0.555 0.000 1.006 248 L CA -0.230 54.354 54.840 -0.426 0.000 0.836 248 L CB 1.057 42.872 42.059 -0.407 0.000 1.221 248 L HN 0.446 nan 8.230 nan 0.000 0.418 249 L N 3.405 124.284 121.223 -0.574 0.000 2.322 249 L HA 0.659 4.999 4.340 -0.001 0.000 0.279 249 L C -0.820 175.760 176.870 -0.484 0.000 1.036 249 L CA -0.443 54.186 54.840 -0.353 0.000 0.807 249 L CB 1.161 43.126 42.059 -0.157 0.000 1.226 249 L HN 0.281 nan 8.230 nan 0.000 0.433 250 F N 0.378 120.412 119.950 0.139 0.000 2.588 250 F HA 0.443 4.970 4.527 -0.001 0.000 0.314 250 F C 0.238 176.174 175.800 0.227 0.000 1.069 250 F CA -0.954 57.172 58.000 0.210 0.000 0.931 250 F CB 1.567 40.744 39.000 0.295 0.000 1.260 250 F HN 0.552 nan 8.300 nan 0.000 0.465 251 N N 0.743 119.696 118.700 0.422 0.000 2.593 251 N HA 0.206 4.945 4.740 -0.001 0.000 0.304 251 N C 0.630 176.355 175.510 0.359 0.000 1.296 251 N CA -0.632 52.592 53.050 0.289 0.000 0.950 251 N CB 0.159 38.761 38.487 0.192 0.000 1.127 251 N HN 0.672 nan 8.380 nan 0.000 0.587 252 K N -1.300 119.249 120.400 0.249 0.000 2.280 252 K HA -0.037 4.283 4.320 -0.001 0.000 0.202 252 K C 0.041 176.831 176.600 0.316 0.000 1.047 252 K CA 1.188 57.640 56.287 0.275 0.000 0.942 252 K CB -0.294 32.301 32.500 0.160 0.000 0.739 252 K HN 0.346 nan 8.250 nan 0.000 0.457 253 N N 0.508 119.373 118.700 0.275 0.000 2.270 253 N HA 0.059 4.798 4.740 -0.001 0.000 0.198 253 N C 0.423 176.105 175.510 0.287 0.000 1.117 253 N CA 0.850 54.050 53.050 0.250 0.000 0.845 253 N CB 1.103 39.718 38.487 0.212 0.000 0.980 253 N HN 0.545 nan 8.380 nan 0.000 0.486 254 G N 0.283 109.280 108.800 0.328 0.000 2.147 254 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.244 254 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.244 254 G C -0.120 175.122 174.900 0.569 0.000 1.005 254 G CA 0.104 45.373 45.100 0.281 0.000 0.713 254 G HN 0.169 nan 8.290 nan 0.000 0.515 255 V N 0.950 121.185 119.914 0.536 0.000 2.481 255 V HA 0.593 4.712 4.120 -0.001 0.000 0.286 255 V C 0.899 177.265 176.094 0.453 0.000 1.042 255 V CA -0.880 61.674 62.300 0.424 0.000 0.928 255 V CB 1.679 33.587 31.823 0.143 0.000 0.986 255 V HN 0.422 nan 8.190 nan 0.000 0.462 256 L N 5.920 127.379 121.223 0.393 0.000 2.462 256 L HA 0.242 4.581 4.340 -0.001 0.000 0.272 256 L C -0.205 176.662 176.870 -0.005 0.000 1.166 256 L CA 0.705 55.600 54.840 0.092 0.000 0.880 256 L CB 0.133 42.226 42.059 0.058 0.000 1.142 256 L HN 0.480 nan 8.230 nan 0.000 0.473 257 L N 5.225 126.398 121.223 -0.084 0.000 2.290 257 L HA 0.162 4.502 4.340 -0.001 0.000 0.284 257 L C 1.128 177.956 176.870 -0.069 0.000 1.078 257 L CA -0.452 54.358 54.840 -0.050 0.000 0.815 257 L CB 0.936 42.970 42.059 -0.043 0.000 1.162 257 L HN 0.656 nan 8.230 nan 0.000 0.435 258 D N 1.680 122.059 120.400 -0.036 0.000 2.220 258 D HA -0.250 4.390 4.640 -0.001 0.000 0.198 258 D C 1.476 177.752 176.300 -0.041 0.000 1.001 258 D CA 1.921 55.903 54.000 -0.031 0.000 0.875 258 D CB 0.051 40.842 40.800 -0.015 0.000 0.921 258 D HN 0.738 nan 8.370 nan 0.000 0.454 259 N N -1.145 117.527 118.700 -0.046 0.000 2.434 259 N HA 0.009 4.749 4.740 -0.001 0.000 0.196 259 N C -0.108 175.362 175.510 -0.068 0.000 1.183 259 N CA -0.167 52.855 53.050 -0.046 0.000 0.849 259 N CB 0.455 38.920 38.487 -0.036 0.000 0.992 259 N HN -0.146 nan 8.380 nan 0.000 0.460 260 S N 0.456 116.095 115.700 -0.100 0.000 2.614 260 S HA 0.095 4.564 4.470 -0.001 0.000 0.265 260 S C 0.784 175.333 174.600 -0.085 0.000 1.303 260 S CA -0.682 57.438 58.200 -0.132 0.000 1.000 260 S CB 0.914 63.978 63.200 -0.225 0.000 0.935 260 S HN 0.343 nan 8.310 nan 0.000 0.551 261 N N -0.054 118.605 118.700 -0.068 0.000 2.300 261 N HA 0.046 4.786 4.740 -0.001 0.000 0.179 261 N C 0.085 175.575 175.510 -0.034 0.000 1.016 261 N CA 0.197 53.227 53.050 -0.033 0.000 0.876 261 N CB -0.125 38.363 38.487 0.002 0.000 0.979 261 N HN 0.364 nan 8.380 nan 0.000 0.432 262 L N 1.110 122.297 121.223 -0.061 0.000 2.367 262 L HA 0.387 4.727 4.340 -0.001 0.000 0.275 262 L C 0.605 177.449 176.870 -0.043 0.000 1.129 262 L CA -0.334 54.471 54.840 -0.058 0.000 0.839 262 L CB 0.304 42.279 42.059 -0.140 0.000 1.133 262 L HN 0.027 nan 8.230 nan 0.000 0.453 263 G N 3.605 112.415 108.800 0.017 0.000 2.467 263 G HA2 0.197 4.157 3.960 -0.001 0.000 0.257 263 G HA3 0.197 4.157 3.960 -0.001 0.000 0.257 263 G C 0.389 175.351 174.900 0.103 0.000 1.227 263 G CA -0.494 44.637 45.100 0.051 0.000 0.835 263 G HN 0.842 nan 8.290 nan 0.000 0.556 264 K N 1.412 121.865 120.400 0.089 0.000 2.288 264 K HA -0.007 4.312 4.320 -0.001 0.000 0.201 264 K C 2.710 179.398 176.600 0.146 0.000 1.048 264 K CA 0.848 57.209 56.287 0.123 0.000 0.956 264 K CB 0.085 32.618 32.500 0.055 0.000 0.746 264 K HN 0.492 nan 8.250 nan 0.000 0.461 265 A N 0.729 123.637 122.820 0.146 0.000 1.917 265 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 265 A C 1.008 178.567 177.584 -0.043 0.000 1.182 265 A CA 1.476 53.563 52.037 0.084 0.000 0.633 265 A CB -0.386 18.760 19.000 0.242 0.000 0.819 265 A HN 0.339 nan 8.150 nan 0.000 0.448 266 Y N -2.918 117.458 120.300 0.126 0.000 2.706 266 Y HA 0.207 4.757 4.550 -0.001 0.000 0.255 266 Y C 0.054 176.079 175.900 0.210 0.000 1.163 266 Y CA -1.277 56.897 58.100 0.123 0.000 1.174 266 Y CB 0.063 38.556 38.460 0.055 0.000 1.200 266 Y HN 0.529 nan 8.280 nan 0.000 0.544 267 W N 3.126 124.527 121.300 0.170 0.000 2.357 267 W HA 0.440 5.100 4.660 -0.001 0.000 0.317 267 W C -0.998 175.644 176.519 0.205 0.000 1.101 267 W CA 0.054 57.511 57.345 0.187 0.000 1.380 267 W CB 0.645 30.214 29.460 0.182 0.000 1.266 267 W HN 0.149 nan 8.180 nan 0.000 0.419 268 N N 3.827 122.367 118.700 -0.266 0.000 3.261 268 N HA 0.315 5.055 4.740 -0.001 0.000 0.248 268 N C -1.433 173.852 175.510 -0.374 0.000 1.498 268 N CA -0.677 52.251 53.050 -0.203 0.000 0.884 268 N CB 0.636 39.150 38.487 0.044 0.000 1.428 268 N HN 0.092 nan 8.380 nan 0.000 0.517 269 F N 1.201 121.038 119.950 -0.187 0.000 2.496 269 F HA 0.308 4.834 4.527 -0.001 0.000 0.344 269 F C 1.672 177.367 175.800 -0.174 0.000 1.155 269 F CA 0.095 57.923 58.000 -0.287 0.000 1.302 269 F CB 0.456 39.297 39.000 -0.265 0.000 1.159 269 F HN 0.250 nan 8.300 nan 0.000 0.595 270 R N 1.027 121.428 120.500 -0.165 0.000 2.490 270 R HA 0.466 4.806 4.340 -0.001 0.000 0.278 270 R C -0.899 175.356 176.300 -0.075 0.000 1.069 270 R CA -0.190 55.743 56.100 -0.278 0.000 1.080 270 R CB 0.997 30.695 30.300 -1.003 0.000 1.030 270 R HN 0.648 nan 8.270 nan 0.000 0.491 271 S N 2.755 118.485 115.700 0.051 0.000 2.680 271 S HA 0.463 4.932 4.470 -0.001 0.000 0.262 271 S C 0.001 174.671 174.600 0.117 0.000 1.138 271 S CA 0.280 58.514 58.200 0.057 0.000 1.072 271 S CB 0.661 63.906 63.200 0.075 0.000 1.097 271 S HN 1.179 nan 8.310 nan 0.000 0.468 272 G N 5.027 113.873 108.800 0.076 0.000 2.596 272 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.295 272 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.295 272 G C 0.229 175.275 174.900 0.243 0.000 1.240 272 G CA 0.376 45.545 45.100 0.116 0.000 0.985 272 G HN 0.710 nan 8.290 nan 0.000 0.555 273 N N 1.249 120.098 118.700 0.249 0.000 2.322 273 N HA 0.387 5.126 4.740 -0.001 0.000 0.216 273 N C 0.550 176.238 175.510 0.298 0.000 1.144 273 N CA 1.021 54.268 53.050 0.328 0.000 0.830 273 N CB 0.740 39.331 38.487 0.172 0.000 1.034 273 N HN 0.588 nan 8.380 nan 0.000 0.484 274 S N -0.663 115.256 115.700 0.364 0.000 3.605 274 S HA 0.491 4.961 4.470 -0.001 0.000 0.301 274 S C -1.214 173.637 174.600 0.419 0.000 1.083 274 S CA -0.507 57.870 58.200 0.295 0.000 1.109 274 S CB 0.556 63.865 63.200 0.183 0.000 1.364 274 S HN 0.061 nan 8.310 nan 0.000 0.758 275 N N 0.385 119.249 118.700 0.274 0.000 2.328 275 N HA 0.484 5.223 4.740 -0.001 0.000 0.299 275 N C -0.789 174.801 175.510 0.134 0.000 1.179 275 N CA -0.393 52.798 53.050 0.235 0.000 0.793 275 N CB 1.475 40.073 38.487 0.184 0.000 1.366 275 N HN 0.582 nan 8.380 nan 0.000 0.493 276 V N -0.580 119.405 119.914 0.118 0.000 3.139 276 V HA 0.122 4.241 4.120 -0.001 0.000 0.307 276 V C 1.266 177.395 176.094 0.059 0.000 1.095 276 V CA -0.004 62.344 62.300 0.080 0.000 1.160 276 V CB 0.438 32.315 31.823 0.090 0.000 1.003 276 V HN 0.831 nan 8.190 nan 0.000 0.489 277 S N 0.613 116.336 115.700 0.039 0.000 2.603 277 S HA 0.109 4.579 4.470 -0.001 0.000 0.220 277 S C 0.643 175.252 174.600 0.015 0.000 0.967 277 S CA 0.263 58.476 58.200 0.020 0.000 0.920 277 S CB -0.825 62.385 63.200 0.016 0.000 0.773 277 S HN 1.044 nan 8.310 nan 0.000 0.529 278 T N 1.996 116.570 114.554 0.033 0.000 2.841 278 T HA 0.742 5.091 4.350 -0.001 0.000 0.283 278 T C -0.140 174.591 174.700 0.052 0.000 1.000 278 T CA -0.582 61.537 62.100 0.033 0.000 0.977 278 T CB 1.646 70.539 68.868 0.042 0.000 0.979 278 T HN 0.360 nan 8.240 nan 0.000 0.446 279 A N 2.738 125.566 122.820 0.014 0.000 2.546 279 A HA 0.432 4.751 4.320 -0.001 0.000 0.243 279 A C 0.149 177.751 177.584 0.029 0.000 1.063 279 A CA -0.422 51.604 52.037 -0.018 0.000 0.757 279 A CB -0.630 18.328 19.000 -0.070 0.000 0.991 279 A HN 0.886 nan 8.150 nan 0.000 0.503 280 Y N 0.847 121.196 120.300 0.081 0.000 2.511 280 Y HA 0.314 4.863 4.550 -0.001 0.000 0.347 280 Y C 1.045 177.026 175.900 0.135 0.000 1.257 280 Y CA 0.089 58.280 58.100 0.151 0.000 1.469 280 Y CB 0.407 39.034 38.460 0.278 0.000 1.353 280 Y HN 0.876 nan 8.280 nan 0.000 0.617 281 E N 1.863 122.304 120.200 0.400 0.000 2.011 281 E HA 0.118 4.467 4.350 -0.001 0.000 0.191 281 E C -0.444 176.365 176.600 0.349 0.000 0.979 281 E CA 0.379 56.941 56.400 0.270 0.000 0.822 281 E CB -0.036 29.773 29.700 0.182 0.000 0.782 281 E HN 0.422 nan 8.360 nan 0.000 0.459 282 K N -0.247 120.370 120.400 0.363 0.000 2.422 282 K HA 0.619 4.939 4.320 -0.001 0.000 0.251 282 K C -0.970 175.796 176.600 0.278 0.000 0.933 282 K CA -0.487 55.977 56.287 0.296 0.000 0.798 282 K CB 2.229 34.830 32.500 0.169 0.000 1.238 282 K HN 0.291 nan 8.250 nan 0.000 0.428 283 A N 2.620 125.569 122.820 0.215 0.000 2.524 283 A HA 0.239 4.558 4.320 -0.001 0.000 0.267 283 A C 0.918 178.589 177.584 0.145 0.000 0.881 283 A CA -0.282 51.829 52.037 0.124 0.000 1.077 283 A CB -0.396 18.384 19.000 -0.367 0.000 1.220 283 A HN 0.709 nan 8.150 nan 0.000 0.488 284 I N 0.030 120.664 120.570 0.106 0.000 2.423 284 I HA -0.203 3.966 4.170 -0.001 0.000 0.254 284 I C 2.431 178.533 176.117 -0.024 0.000 1.151 284 I CA 1.640 62.940 61.300 -0.001 0.000 1.421 284 I CB -0.098 37.932 38.000 0.049 0.000 1.079 284 I HN 0.447 nan 8.210 nan 0.000 0.431 285 G N -0.036 108.798 108.800 0.057 0.000 2.625 285 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.214 285 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.214 285 G C 1.126 175.886 174.900 -0.234 0.000 1.132 285 G CA 0.213 45.274 45.100 -0.066 0.000 0.782 285 G HN 0.326 nan 8.290 nan 0.000 0.538 286 F N -0.271 119.606 119.950 -0.122 0.000 2.682 286 F HA 0.459 4.986 4.527 -0.001 0.000 0.308 286 F C 1.189 176.938 175.800 -0.086 0.000 1.093 286 F CA -0.406 57.530 58.000 -0.106 0.000 1.244 286 F CB 0.280 39.205 39.000 -0.124 0.000 1.052 286 F HN -0.066 nan 8.300 nan 0.000 0.573 287 M N 1.582 121.117 119.600 -0.107 0.000 2.250 287 M HA 0.269 4.749 4.480 -0.001 0.000 0.344 287 M C -2.422 173.844 176.300 -0.057 0.000 1.150 287 M CA -2.338 52.768 55.300 -0.323 0.000 1.147 287 M CB -0.026 31.968 32.600 -1.010 0.000 1.498 287 M HN -0.260 nan 8.290 nan 0.000 0.461 288 P HA 0.068 nan 4.420 nan 0.000 0.276 288 P C -0.262 177.212 177.300 0.289 0.000 1.235 288 P CA -0.272 62.921 63.100 0.155 0.000 0.772 288 P CB 0.218 31.861 31.700 -0.095 0.000 0.871 289 N N 3.248 122.101 118.700 0.255 0.000 2.411 289 N HA -0.026 4.714 4.740 -0.001 0.000 0.261 289 N C 0.906 176.476 175.510 0.101 0.000 1.248 289 N CA 0.306 53.412 53.050 0.094 0.000 0.885 289 N CB 0.387 38.821 38.487 -0.088 0.000 1.062 289 N HN 0.363 nan 8.380 nan 0.000 0.471 290 L N 3.791 125.109 121.223 0.159 0.000 2.313 290 L HA -0.079 4.260 4.340 -0.001 0.000 0.214 290 L C 2.088 178.986 176.870 0.046 0.000 1.119 290 L CA 0.368 55.290 54.840 0.137 0.000 0.809 290 L CB 0.077 42.215 42.059 0.132 0.000 0.933 290 L HN 0.412 nan 8.230 nan 0.000 0.449 291 V N -0.314 119.592 119.914 -0.013 0.000 2.407 291 V HA -0.145 3.975 4.120 -0.001 0.000 0.245 291 V C 2.662 178.690 176.094 -0.111 0.000 1.041 291 V CA 1.578 63.854 62.300 -0.041 0.000 1.040 291 V CB -0.480 31.315 31.823 -0.046 0.000 0.671 291 V HN 0.433 nan 8.190 nan 0.000 0.455 292 A N -0.802 121.853 122.820 -0.275 0.000 1.933 292 A HA -0.110 4.209 4.320 -0.001 0.000 0.218 292 A C 0.867 178.194 177.584 -0.428 0.000 1.175 292 A CA 1.418 53.145 52.037 -0.517 0.000 0.628 292 A CB -0.362 18.033 19.000 -1.007 0.000 0.814 292 A HN 0.603 nan 8.150 nan 0.000 0.444 293 Y N -0.708 119.652 120.300 0.099 0.000 2.749 293 Y HA 0.445 4.995 4.550 -0.001 0.000 0.343 293 Y C -2.918 173.050 175.900 0.114 0.000 1.015 293 Y CA -3.993 54.185 58.100 0.131 0.000 1.270 293 Y CB 0.149 38.714 38.460 0.175 0.000 1.097 293 Y HN 0.064 nan 8.280 nan 0.000 0.571 294 P HA 0.130 nan 4.420 nan 0.000 0.274 294 P C -0.112 177.256 177.300 0.114 0.000 1.231 294 P CA -0.512 62.665 63.100 0.129 0.000 0.790 294 P CB 1.004 32.766 31.700 0.103 0.000 0.951 295 K N 2.437 122.879 120.400 0.070 0.000 2.219 295 K HA 0.274 4.593 4.320 -0.001 0.000 0.258 295 K C -2.141 174.480 176.600 0.035 0.000 1.008 295 K CA -1.684 54.629 56.287 0.043 0.000 0.928 295 K CB -1.003 31.503 32.500 0.009 0.000 0.983 295 K HN 0.333 nan 8.250 nan 0.000 0.484 296 P HA -0.037 nan 4.420 nan 0.000 0.266 296 P C -0.225 177.080 177.300 0.008 0.000 1.193 296 P CA 0.372 63.478 63.100 0.011 0.000 0.770 296 P CB 0.561 32.260 31.700 -0.001 0.000 0.836 297 S N 0.576 116.279 115.700 0.005 0.000 2.694 297 S HA 0.237 4.707 4.470 -0.001 0.000 0.273 297 S C 0.124 174.722 174.600 -0.003 0.000 1.180 297 S CA -0.681 57.521 58.200 0.004 0.000 0.864 297 S CB 0.319 63.526 63.200 0.012 0.000 1.198 297 S HN 0.454 nan 8.310 nan 0.000 0.499 298 N N 0.421 119.119 118.700 -0.003 0.000 2.322 298 N HA 0.154 4.894 4.740 -0.001 0.000 0.194 298 N C -0.021 175.481 175.510 -0.014 0.000 1.126 298 N CA -0.153 52.890 53.050 -0.011 0.000 0.845 298 N CB -0.033 38.449 38.487 -0.009 0.000 0.976 298 N HN 0.420 nan 8.380 nan 0.000 0.475 299 S N 0.945 116.643 115.700 -0.005 0.000 2.600 299 S HA 0.062 4.532 4.470 -0.001 0.000 0.265 299 S C 0.275 174.849 174.600 -0.043 0.000 1.325 299 S CA -0.602 57.597 58.200 -0.003 0.000 1.002 299 S CB 1.361 64.579 63.200 0.031 0.000 0.921 299 S HN 0.306 nan 8.310 nan 0.000 0.554 300 K N 1.537 121.884 120.400 -0.088 0.000 2.489 300 K HA -0.015 4.305 4.320 -0.001 0.000 0.278 300 K C -0.107 176.314 176.600 -0.299 0.000 1.000 300 K CA 0.145 56.284 56.287 -0.247 0.000 1.012 300 K CB 0.356 32.606 32.500 -0.417 0.000 0.903 300 K HN 0.261 nan 8.250 nan 0.000 0.485 301 K N 4.783 125.028 120.400 -0.259 0.000 2.234 301 K HA 0.119 4.439 4.320 -0.001 0.000 0.277 301 K C -1.357 175.118 176.600 -0.209 0.000 1.038 301 K CA -0.304 55.901 56.287 -0.138 0.000 0.888 301 K CB 0.406 32.867 32.500 -0.065 0.000 1.091 301 K HN 0.448 nan 8.250 nan 0.000 0.467 302 Y N 0.695 121.025 120.300 0.051 0.000 2.376 302 Y HA 0.264 4.814 4.550 -0.001 0.000 0.325 302 Y C 1.266 177.209 175.900 0.072 0.000 1.199 302 Y CA -0.177 57.958 58.100 0.059 0.000 1.206 302 Y CB 1.706 40.205 38.460 0.065 0.000 1.229 302 Y HN 0.695 nan 8.280 nan 0.000 0.480 303 A N 2.189 125.155 122.820 0.242 0.000 2.209 303 A HA -0.086 4.233 4.320 -0.001 0.000 0.212 303 A C 2.019 179.716 177.584 0.187 0.000 1.158 303 A CA 0.845 52.983 52.037 0.170 0.000 0.742 303 A CB -0.705 18.383 19.000 0.148 0.000 0.790 303 A HN 0.876 nan 8.150 nan 0.000 0.472 304 R N 0.509 121.151 120.500 0.235 0.000 2.285 304 R HA -0.111 4.228 4.340 -0.001 0.000 0.213 304 R C 0.407 176.913 176.300 0.343 0.000 1.068 304 R CA 1.391 57.646 56.100 0.258 0.000 1.004 304 R CB -0.561 29.877 30.300 0.231 0.000 0.873 304 R HN 0.425 nan 8.270 nan 0.000 0.467 305 D N 0.814 121.402 120.400 0.314 0.000 2.338 305 D HA 0.040 4.679 4.640 -0.001 0.000 0.239 305 D C 0.374 176.656 176.300 -0.030 0.000 1.095 305 D CA 0.138 54.284 54.000 0.243 0.000 0.888 305 D CB -0.091 40.861 40.800 0.253 0.000 0.899 305 D HN 0.355 nan 8.370 nan 0.000 0.525 306 I N -0.144 120.415 120.570 -0.018 0.000 2.603 306 I HA 0.371 4.541 4.170 -0.001 0.000 0.300 306 I C -0.758 175.306 176.117 -0.089 0.000 1.017 306 I CA -1.317 59.866 61.300 -0.195 0.000 1.098 306 I CB 2.683 40.578 38.000 -0.176 0.000 1.279 306 I HN -0.312 nan 8.210 nan 0.000 0.437 307 V N 5.591 125.370 119.914 -0.224 0.000 2.525 307 V HA 0.363 4.483 4.120 -0.001 0.000 0.299 307 V C -1.133 174.867 176.094 -0.157 0.000 1.034 307 V CA -0.664 61.610 62.300 -0.044 0.000 0.863 307 V CB 1.622 33.456 31.823 0.019 0.000 0.999 307 V HN 0.422 nan 8.190 nan 0.000 0.423 308 Y N 2.379 122.643 120.300 -0.060 0.000 2.342 308 Y HA 0.770 5.320 4.550 -0.001 0.000 0.334 308 Y C 0.806 176.573 175.900 -0.222 0.000 1.067 308 Y CA 0.109 58.118 58.100 -0.151 0.000 1.128 308 Y CB 2.246 40.640 38.460 -0.111 0.000 1.200 308 Y HN 0.747 nan 8.280 nan 0.000 0.464 309 G N 0.637 109.224 108.800 -0.354 0.000 2.680 309 G HA2 0.598 4.557 3.960 -0.001 0.000 0.290 309 G HA3 0.598 4.557 3.960 -0.001 0.000 0.290 309 G C -1.500 173.048 174.900 -0.587 0.000 1.355 309 G CA -0.859 43.686 45.100 -0.925 0.000 0.903 309 G HN 0.380 nan 8.290 nan 0.000 0.474 310 T N 0.630 114.902 114.554 -0.471 0.000 2.841 310 T HA 0.555 4.905 4.350 -0.001 0.000 0.285 310 T C -0.238 174.305 174.700 -0.262 0.000 0.991 310 T CA -0.114 61.809 62.100 -0.295 0.000 0.966 310 T CB 1.103 69.861 68.868 -0.182 0.000 0.962 310 T HN 0.672 nan 8.240 nan 0.000 0.438 311 I N -0.355 120.039 120.570 -0.293 0.000 3.133 311 I HA 0.791 4.961 4.170 -0.001 0.000 0.311 311 I C -1.433 174.398 176.117 -0.476 0.000 1.072 311 I CA -1.506 59.702 61.300 -0.152 0.000 1.015 311 I CB 0.923 38.933 38.000 0.016 0.000 1.233 311 I HN 0.439 nan 8.210 nan 0.000 0.473 312 Y N 1.655 121.931 120.300 -0.039 0.000 2.391 312 Y HA 0.643 5.193 4.550 -0.001 0.000 0.341 312 Y C -0.548 175.244 175.900 -0.179 0.000 0.965 312 Y CA -0.840 57.210 58.100 -0.084 0.000 1.067 312 Y CB 1.665 40.101 38.460 -0.040 0.000 1.199 312 Y HN 0.366 nan 8.280 nan 0.000 0.450 313 L N 2.942 124.048 121.223 -0.196 0.000 2.367 313 L HA 0.325 4.665 4.340 -0.001 0.000 0.275 313 L C 1.229 177.980 176.870 -0.198 0.000 1.129 313 L CA 0.171 54.796 54.840 -0.358 0.000 0.839 313 L CB 0.393 42.059 42.059 -0.655 0.000 1.133 313 L HN 1.074 nan 8.230 nan 0.000 0.453 314 G N 2.301 111.000 108.800 -0.169 0.000 2.187 314 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.261 314 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.261 314 G C 0.966 175.836 174.900 -0.050 0.000 1.000 314 G CA 0.621 45.660 45.100 -0.101 0.000 0.718 314 G HN 1.429 nan 8.290 nan 0.000 0.519 315 G N -1.385 107.404 108.800 -0.018 0.000 2.168 315 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.263 315 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.263 315 G C 0.322 175.212 174.900 -0.016 0.000 0.977 315 G CA 1.133 46.232 45.100 -0.001 0.000 0.659 315 G HN 0.997 nan 8.290 nan 0.000 0.533 316 K N 0.739 121.141 120.400 0.004 0.000 2.258 316 K HA 0.325 4.645 4.320 -0.001 0.000 0.284 316 K C -1.205 175.413 176.600 0.030 0.000 1.051 316 K CA -1.445 54.844 56.287 0.003 0.000 0.923 316 K CB 2.024 34.528 32.500 0.007 0.000 1.046 316 K HN 0.009 nan 8.250 nan 0.000 0.474 317 P HA -0.175 nan 4.420 nan 0.000 0.225 317 P C 0.152 177.505 177.300 0.089 0.000 1.148 317 P CA 1.284 64.311 63.100 -0.122 0.000 0.779 317 P CB 0.207 31.829 31.700 -0.129 0.000 0.780 318 D N -1.180 119.296 120.400 0.127 0.000 2.388 318 D HA -0.010 4.630 4.640 -0.001 0.000 0.221 318 D C 0.356 176.797 176.300 0.233 0.000 1.133 318 D CA 0.009 54.107 54.000 0.164 0.000 0.831 318 D CB -0.343 40.519 40.800 0.104 0.000 0.962 318 D HN 0.216 nan 8.370 nan 0.000 0.502 319 Q N 1.542 121.514 119.800 0.286 0.000 2.851 319 Q HA 0.270 4.609 4.340 -0.001 0.000 0.331 319 Q C -2.526 173.561 176.000 0.146 0.000 0.979 319 Q CA -1.589 54.372 55.803 0.262 0.000 0.955 319 Q CB 1.979 30.723 28.738 0.008 0.000 1.298 319 Q HN 0.250 nan 8.270 nan 0.000 0.432 320 P HA 0.370 nan 4.420 nan 0.000 0.276 320 P C -0.923 176.326 177.300 -0.085 0.000 1.244 320 P CA -0.163 62.734 63.100 -0.338 0.000 0.801 320 P CB 1.527 33.056 31.700 -0.285 0.000 1.006 321 A N 1.451 124.166 122.820 -0.174 0.000 2.549 321 A HA 0.532 4.851 4.320 -0.001 0.000 0.297 321 A C -1.035 176.543 177.584 -0.010 0.000 1.061 321 A CA -0.655 51.429 52.037 0.079 0.000 0.690 321 A CB 1.310 20.403 19.000 0.154 0.000 1.287 321 A HN 0.258 nan 8.150 nan 0.000 0.402 322 V N 2.572 122.525 119.914 0.064 0.000 2.465 322 V HA 0.411 4.530 4.120 -0.001 0.000 0.279 322 V C 0.024 176.049 176.094 -0.115 0.000 1.045 322 V CA -0.200 62.081 62.300 -0.033 0.000 0.938 322 V CB 1.291 33.134 31.823 0.033 0.000 0.986 322 V HN 0.733 nan 8.190 nan 0.000 0.467 323 I N 5.320 125.723 120.570 -0.279 0.000 2.362 323 I HA 0.508 4.678 4.170 -0.001 0.000 0.289 323 I C -0.220 175.627 176.117 -0.450 0.000 0.994 323 I CA -0.507 60.498 61.300 -0.491 0.000 1.158 323 I CB 0.868 38.510 38.000 -0.598 0.000 1.315 323 I HN 0.633 nan 8.210 nan 0.000 0.451 324 K N 6.076 126.183 120.400 -0.488 0.000 2.307 324 K HA 0.486 4.806 4.320 -0.001 0.000 0.263 324 K C -1.232 175.037 176.600 -0.551 0.000 0.973 324 K CA -0.398 55.528 56.287 -0.601 0.000 0.846 324 K CB 1.436 33.536 32.500 -0.666 0.000 1.100 324 K HN 0.615 nan 8.250 nan 0.000 0.438 325 T N 2.785 116.972 114.554 -0.611 0.000 2.779 325 T HA 0.321 4.671 4.350 -0.001 0.000 0.280 325 T C -0.816 173.328 174.700 -0.926 0.000 0.987 325 T CA -0.468 61.187 62.100 -0.742 0.000 0.966 325 T CB 1.583 69.967 68.868 -0.806 0.000 0.933 325 T HN 0.497 nan 8.240 nan 0.000 0.442 326 T N 3.277 117.263 114.554 -0.947 0.000 2.841 326 T HA 0.608 4.958 4.350 -0.001 0.000 0.283 326 T C -0.904 173.235 174.700 -0.936 0.000 1.000 326 T CA -0.541 61.053 62.100 -0.844 0.000 0.977 326 T CB 0.574 69.150 68.868 -0.487 0.000 0.979 326 T HN 0.314 nan 8.240 nan 0.000 0.446 327 F N 1.977 121.720 119.950 -0.346 0.000 2.420 327 F HA 0.402 4.928 4.527 -0.001 0.000 0.342 327 F C 1.259 176.994 175.800 -0.108 0.000 1.113 327 F CA -1.301 56.506 58.000 -0.321 0.000 1.059 327 F CB 0.310 38.921 39.000 -0.647 0.000 1.128 327 F HN 0.690 nan 8.300 nan 0.000 0.475 328 N N 1.664 120.454 118.700 0.150 0.000 2.721 328 N HA -0.219 4.521 4.740 -0.001 0.000 0.249 328 N C 0.445 175.999 175.510 0.072 0.000 1.072 328 N CA 0.181 53.322 53.050 0.151 0.000 0.710 328 N CB -0.375 38.251 38.487 0.231 0.000 0.993 328 N HN 0.602 nan 8.380 nan 0.000 0.547 329 Q N -0.329 119.473 119.800 0.003 0.000 2.247 329 Q HA 0.117 4.456 4.340 -0.001 0.000 0.211 329 Q C 0.108 176.093 176.000 -0.025 0.000 0.861 329 Q CA 0.490 56.284 55.803 -0.015 0.000 0.949 329 Q CB 0.621 29.327 28.738 -0.054 0.000 1.115 329 Q HN 0.405 nan 8.270 nan 0.000 0.507 330 E N 1.544 121.731 120.200 -0.021 0.000 2.318 330 E HA 0.205 4.555 4.350 -0.001 0.000 0.265 330 E C 0.336 176.929 176.600 -0.011 0.000 1.069 330 E CA 0.004 56.389 56.400 -0.025 0.000 0.893 330 E CB 1.115 30.796 29.700 -0.031 0.000 1.076 330 E HN 0.108 nan 8.360 nan 0.000 0.414 331 T N -3.446 111.099 114.554 -0.015 0.000 2.948 331 T HA 0.575 4.925 4.350 -0.001 0.000 0.285 331 T C 0.813 175.507 174.700 -0.009 0.000 1.019 331 T CA -0.267 61.826 62.100 -0.011 0.000 1.013 331 T CB 1.446 70.307 68.868 -0.013 0.000 1.117 331 T HN 0.599 nan 8.240 nan 0.000 0.533 332 G N -0.118 108.678 108.800 -0.007 0.000 2.182 332 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.248 332 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.248 332 G C 0.330 175.233 174.900 0.005 0.000 1.042 332 G CA 0.211 45.309 45.100 -0.003 0.000 0.775 332 G HN 2.086 nan 8.290 nan 0.000 0.501 333 C N -4.097 115.208 119.300 0.008 0.000 3.259 333 C HA 0.807 5.267 4.460 -0.001 0.000 0.344 333 C C 0.856 175.846 174.990 -0.001 0.000 1.401 333 C CA -0.205 58.833 59.018 0.033 0.000 1.219 333 C CB 1.513 29.289 27.740 0.060 0.000 1.521 333 C HN 0.082 nan 8.230 nan 0.000 0.455 334 E N -0.255 119.943 120.200 -0.003 0.000 2.166 334 E HA 0.235 4.584 4.350 -0.001 0.000 0.192 334 E C -0.458 175.852 176.600 -0.483 0.000 0.967 334 E CA 1.346 57.589 56.400 -0.261 0.000 0.840 334 E CB 0.085 29.600 29.700 -0.308 0.000 0.795 334 E HN 0.751 nan 8.360 nan 0.000 0.470 335 Y N -0.986 119.433 120.300 0.199 0.000 2.615 335 Y HA 0.442 4.992 4.550 -0.001 0.000 0.341 335 Y C -0.012 176.076 175.900 0.314 0.000 1.089 335 Y CA -1.032 57.207 58.100 0.230 0.000 1.049 335 Y CB 2.053 40.646 38.460 0.221 0.000 1.296 335 Y HN -0.189 nan 8.280 nan 0.000 0.470 336 S N 0.431 116.402 115.700 0.452 0.000 2.578 336 S HA 0.806 5.275 4.470 -0.001 0.000 0.272 336 S C -1.875 172.844 174.600 0.199 0.000 1.145 336 S CA -0.845 57.547 58.200 0.320 0.000 0.835 336 S CB 1.286 64.549 63.200 0.106 0.000 1.104 336 S HN 0.561 nan 8.310 nan 0.000 0.458 337 I N 1.452 122.071 120.570 0.081 0.000 2.512 337 I HA 0.457 4.627 4.170 -0.001 0.000 0.287 337 I C -0.862 174.999 176.117 -0.428 0.000 1.069 337 I CA -0.375 60.815 61.300 -0.182 0.000 1.056 337 I CB 2.460 40.424 38.000 -0.061 0.000 1.229 337 I HN 0.698 nan 8.210 nan 0.000 0.429 338 T N 5.911 120.104 114.554 -0.602 0.000 2.824 338 T HA 0.581 4.930 4.350 -0.001 0.000 0.282 338 T C -0.789 173.493 174.700 -0.696 0.000 0.993 338 T CA -0.344 61.446 62.100 -0.517 0.000 0.967 338 T CB 0.832 69.500 68.868 -0.333 0.000 0.960 338 T HN 0.096 nan 8.240 nan 0.000 0.441 339 F N 2.940 122.789 119.950 -0.170 0.000 2.402 339 F HA 0.474 5.001 4.527 -0.001 0.000 0.355 339 F C 0.508 176.152 175.800 -0.259 0.000 1.123 339 F CA -1.229 56.606 58.000 -0.276 0.000 1.021 339 F CB 1.070 39.976 39.000 -0.158 0.000 1.160 339 F HN 0.405 nan 8.300 nan 0.000 0.451 340 N N 2.845 121.397 118.700 -0.246 0.000 2.408 340 N HA 0.520 5.259 4.740 -0.001 0.000 0.280 340 N C -1.614 173.667 175.510 -0.382 0.000 1.002 340 N CA -0.287 52.626 53.050 -0.229 0.000 0.907 340 N CB 0.688 39.038 38.487 -0.229 0.000 1.161 340 N HN 0.271 nan 8.380 nan 0.000 0.488 341 F N 1.875 121.579 119.950 -0.410 0.000 2.436 341 F HA 0.525 5.052 4.527 -0.001 0.000 0.340 341 F C 0.529 176.171 175.800 -0.263 0.000 1.113 341 F CA -0.331 57.442 58.000 -0.380 0.000 1.022 341 F CB 1.675 40.189 39.000 -0.809 0.000 1.128 341 F HN 0.509 nan 8.300 nan 0.000 0.466 342 S N 2.048 117.851 115.700 0.172 0.000 2.607 342 S HA 0.837 5.307 4.470 -0.001 0.000 0.273 342 S C -1.750 173.083 174.600 0.387 0.000 1.148 342 S CA -0.949 57.295 58.200 0.074 0.000 0.833 342 S CB 1.895 65.028 63.200 -0.113 0.000 1.130 342 S HN 0.748 nan 8.310 nan 0.000 0.470 343 W N -0.235 121.130 121.300 0.107 0.000 3.296 343 W HA 0.687 5.347 4.660 -0.001 0.000 0.314 343 W C 0.022 176.565 176.519 0.040 0.000 1.238 343 W CA -0.287 57.127 57.345 0.116 0.000 1.193 343 W CB 0.837 30.469 29.460 0.287 0.000 1.383 343 W HN 0.786 nan 8.180 nan 0.000 0.545 344 S N -0.363 115.421 115.700 0.141 0.000 2.512 344 S HA 0.264 4.733 4.470 -0.001 0.000 0.216 344 S C 0.325 174.925 174.600 -0.001 0.000 1.006 344 S CA -0.355 57.851 58.200 0.009 0.000 0.915 344 S CB -0.038 63.154 63.200 -0.013 0.000 0.824 344 S HN 0.434 nan 8.310 nan 0.000 0.497 345 K N 2.028 122.407 120.400 -0.036 0.000 2.168 345 K HA 0.275 4.594 4.320 -0.001 0.000 0.258 345 K C -0.606 175.836 176.600 -0.263 0.000 1.010 345 K CA 0.077 56.212 56.287 -0.253 0.000 0.929 345 K CB 0.373 32.522 32.500 -0.586 0.000 0.998 345 K HN 0.052 nan 8.250 nan 0.000 0.479 346 T N 2.993 117.420 114.554 -0.211 0.000 2.997 346 T HA 0.164 4.514 4.350 -0.001 0.000 0.311 346 T C -0.598 174.046 174.700 -0.093 0.000 1.079 346 T CA -0.294 61.762 62.100 -0.073 0.000 0.982 346 T CB -0.428 68.429 68.868 -0.018 0.000 1.032 346 T HN 0.203 nan 8.240 nan 0.000 0.581 347 Y N 2.060 122.457 120.300 0.163 0.000 2.304 347 Y HA 0.300 4.850 4.550 -0.001 0.000 0.327 347 Y C 0.979 176.914 175.900 0.060 0.000 1.209 347 Y CA -1.260 56.883 58.100 0.072 0.000 1.299 347 Y CB 0.655 39.111 38.460 -0.006 0.000 1.249 347 Y HN 0.515 nan 8.280 nan 0.000 0.519 348 E N 3.353 123.689 120.200 0.227 0.000 2.255 348 E HA 0.231 4.581 4.350 -0.001 0.000 0.245 348 E C -0.920 175.723 176.600 0.071 0.000 0.909 348 E CA -0.417 56.056 56.400 0.123 0.000 0.747 348 E CB -0.063 29.688 29.700 0.085 0.000 1.215 348 E HN 0.697 nan 8.360 nan 0.000 0.424 349 N N 1.937 120.667 118.700 0.049 0.000 2.756 349 N HA -0.131 4.609 4.740 -0.001 0.000 0.248 349 N C -1.234 174.242 175.510 -0.055 0.000 1.062 349 N CA 0.703 53.748 53.050 -0.008 0.000 0.696 349 N CB -1.182 37.298 38.487 -0.012 0.000 0.946 349 N HN 0.220 nan 8.380 nan 0.000 0.548 350 V N 0.454 120.320 119.914 -0.080 0.000 2.427 350 V HA 0.190 4.309 4.120 -0.001 0.000 0.286 350 V C 0.897 176.862 176.094 -0.215 0.000 1.034 350 V CA -0.711 61.476 62.300 -0.187 0.000 0.893 350 V CB 1.977 33.585 31.823 -0.358 0.000 0.982 350 V HN 0.188 nan 8.190 nan 0.000 0.452 351 E N 3.386 123.456 120.200 -0.216 0.000 2.324 351 E HA 0.113 4.462 4.350 -0.001 0.000 0.271 351 E C -0.914 175.593 176.600 -0.154 0.000 1.028 351 E CA -0.392 55.890 56.400 -0.197 0.000 0.890 351 E CB 0.507 30.106 29.700 -0.167 0.000 1.004 351 E HN 0.557 nan 8.360 nan 0.000 0.431 352 F N 5.077 124.919 119.950 -0.179 0.000 2.566 352 F HA 0.109 4.636 4.527 -0.001 0.000 0.349 352 F C -0.385 175.356 175.800 -0.098 0.000 1.245 352 F CA -0.169 57.729 58.000 -0.170 0.000 1.169 352 F CB 0.132 39.054 39.000 -0.130 0.000 1.470 352 F HN 0.382 nan 8.300 nan 0.000 0.634 353 E N 1.916 122.027 120.200 -0.148 0.000 2.278 353 E HA 0.472 4.821 4.350 -0.001 0.000 0.272 353 E C -0.822 175.682 176.600 -0.161 0.000 0.890 353 E CA -0.999 55.360 56.400 -0.068 0.000 0.770 353 E CB 1.471 31.157 29.700 -0.024 0.000 1.212 353 E HN 0.258 nan 8.360 nan 0.000 0.415 354 T N -0.001 114.501 114.554 -0.088 0.000 2.950 354 T HA 0.655 5.004 4.350 -0.001 0.000 0.288 354 T C 0.525 175.242 174.700 0.028 0.000 1.035 354 T CA -0.248 61.812 62.100 -0.065 0.000 1.028 354 T CB 1.286 70.152 68.868 -0.003 0.000 1.109 354 T HN 0.650 nan 8.240 nan 0.000 0.514 355 T N 0.508 115.104 114.554 0.071 0.000 2.698 355 T HA 0.477 4.827 4.350 -0.001 0.000 0.295 355 T C 0.365 175.156 174.700 0.153 0.000 1.007 355 T CA -0.779 61.390 62.100 0.115 0.000 0.980 355 T CB 0.140 69.110 68.868 0.169 0.000 1.036 355 T HN 0.666 nan 8.240 nan 0.000 0.526 356 S N 0.128 115.929 115.700 0.169 0.000 2.654 356 S HA 0.682 5.151 4.470 -0.001 0.000 0.283 356 S C -1.113 173.669 174.600 0.304 0.000 1.180 356 S CA -0.667 57.656 58.200 0.205 0.000 1.021 356 S CB 0.651 63.942 63.200 0.152 0.000 1.018 356 S HN 0.633 nan 8.310 nan 0.000 0.532 357 F N 1.138 121.187 119.950 0.164 0.000 2.565 357 F HA 0.568 5.095 4.527 -0.001 0.000 0.313 357 F C -0.571 175.387 175.800 0.263 0.000 1.091 357 F CA -0.358 57.764 58.000 0.203 0.000 0.915 357 F CB 1.645 40.764 39.000 0.200 0.000 1.208 357 F HN 0.448 nan 8.300 nan 0.000 0.453 358 T N 6.801 121.070 114.554 -0.475 0.000 2.829 358 T HA 0.726 5.075 4.350 -0.001 0.000 0.280 358 T C -1.150 173.196 174.700 -0.590 0.000 0.999 358 T CA -0.195 61.669 62.100 -0.394 0.000 0.983 358 T CB 1.079 69.833 68.868 -0.189 0.000 0.968 358 T HN 0.484 nan 8.240 nan 0.000 0.446 359 F N -0.517 119.194 119.950 -0.398 0.000 2.754 359 F HA 0.887 5.413 4.527 -0.001 0.000 0.320 359 F C -0.411 175.396 175.800 0.011 0.000 1.156 359 F CA -1.351 56.538 58.000 -0.184 0.000 0.950 359 F CB 0.981 39.980 39.000 -0.002 0.000 1.388 359 F HN 0.568 nan 8.300 nan 0.000 0.485 360 S N -0.278 115.569 115.700 0.246 0.000 2.651 360 S HA 0.886 5.356 4.470 -0.001 0.000 0.279 360 S C -1.713 173.061 174.600 0.291 0.000 1.148 360 S CA -0.576 57.657 58.200 0.055 0.000 0.837 360 S CB 2.239 65.409 63.200 -0.049 0.000 1.138 360 S HN 1.569 nan 8.310 nan 0.000 0.478 361 Y N -1.333 118.977 120.300 0.016 0.000 2.638 361 Y HA 0.748 5.297 4.550 -0.001 0.000 0.335 361 Y C -1.275 174.598 175.900 -0.045 0.000 1.155 361 Y CA -1.625 56.427 58.100 -0.081 0.000 1.046 361 Y CB 0.593 38.668 38.460 -0.641 0.000 1.303 361 Y HN 0.688 nan 8.280 nan 0.000 0.460 362 I N 2.990 123.713 120.570 0.256 0.000 2.416 362 I HA 0.498 4.667 4.170 -0.001 0.000 0.288 362 I C 0.419 176.599 176.117 0.105 0.000 1.051 362 I CA -0.451 60.894 61.300 0.076 0.000 1.375 362 I CB 1.001 38.993 38.000 -0.012 0.000 1.407 362 I HN 0.834 nan 8.210 nan 0.000 0.516 363 A N 4.948 127.738 122.820 -0.050 0.000 2.340 363 A HA 0.192 4.511 4.320 -0.001 0.000 0.268 363 A C 0.892 178.455 177.584 -0.034 0.000 1.100 363 A CA -0.410 51.592 52.037 -0.059 0.000 0.803 363 A CB 0.977 19.861 19.000 -0.193 0.000 1.043 363 A HN 0.752 nan 8.150 nan 0.000 0.488 364 Q N 0.694 120.482 119.800 -0.020 0.000 2.124 364 Q HA -0.087 4.252 4.340 -0.001 0.000 0.202 364 Q C 0.271 176.261 176.000 -0.017 0.000 0.977 364 Q CA 2.300 58.105 55.803 0.002 0.000 0.850 364 Q CB 0.027 28.758 28.738 -0.012 0.000 0.901 364 Q HN 0.842 nan 8.270 nan 0.000 0.429 365 E N 0.000 120.168 120.200 -0.053 0.000 2.725 365 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 365 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 365 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440