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 2w9s_1_B DATA FIRST_RESID 1 DATA SEQUENCE TLSIIVAHDK QRVIGYQNQL PWHLPNDLKH IKQLTTGNTL VMARKTFESI DATA SEQUENCE GKPLPNRRNV VLTNQASFHH EGVDVINSLD EIKELSGHVF IFGGQTLYEA DATA SEQUENCE MIDQVDDMYI TVIDGKFQGD TFFPPYTFED WEVESSVEGQ LDEKNTIPHT DATA SEQUENCE FLHLVRR 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.630 174.700 -0.117 0.000 1.109 1 T CA 0.000 61.965 62.100 -0.225 0.000 1.349 1 T CB 0.000 68.529 68.868 -0.565 0.000 0.612 2 L N 2.757 123.956 121.223 -0.039 0.000 2.298 2 L HA 0.844 5.185 4.340 0.002 0.000 0.284 2 L C -0.752 176.148 176.870 0.049 0.000 1.013 2 L CA 0.165 55.017 54.840 0.020 0.000 0.824 2 L CB 1.447 43.533 42.059 0.045 0.000 1.221 2 L HN 0.664 nan 8.230 nan 0.000 0.418 3 S N 5.366 121.079 115.700 0.023 0.000 2.521 3 S HA 0.607 5.078 4.470 0.002 0.000 0.295 3 S C -0.233 174.491 174.600 0.207 0.000 1.098 3 S CA -0.520 57.739 58.200 0.097 0.000 0.999 3 S CB 1.404 64.614 63.200 0.017 0.000 1.034 3 S HN 0.556 nan 8.310 nan 0.000 0.483 4 I N 2.919 123.642 120.570 0.256 0.000 2.634 4 I HA 0.316 4.487 4.170 0.002 0.000 0.284 4 I C -0.247 176.100 176.117 0.383 0.000 1.124 4 I CA 0.111 61.610 61.300 0.332 0.000 1.417 4 I CB 0.544 38.704 38.000 0.266 0.000 1.396 4 I HN 0.524 nan 8.210 nan 0.000 0.571 5 I N 7.060 127.887 120.570 0.429 0.000 2.533 5 I HA 0.618 4.789 4.170 0.002 0.000 0.290 5 I C -1.501 174.697 176.117 0.136 0.000 1.056 5 I CA -0.446 61.039 61.300 0.310 0.000 1.057 5 I CB 1.750 39.961 38.000 0.350 0.000 1.240 5 I HN 0.343 nan 8.210 nan 0.000 0.423 6 V N 6.372 126.249 119.914 -0.062 0.000 3.147 6 V HA 0.865 4.986 4.120 0.002 0.000 0.299 6 V C -1.447 174.534 176.094 -0.189 0.000 1.302 6 V CA -0.182 61.990 62.300 -0.213 0.000 1.015 6 V CB 2.207 33.573 31.823 -0.761 0.000 1.086 6 V HN 0.862 nan 8.190 nan 0.000 0.437 7 A N 3.548 126.325 122.820 -0.072 0.000 2.331 7 A HA 1.002 5.323 4.320 0.002 0.000 0.320 7 A C -0.984 176.652 177.584 0.087 0.000 1.138 7 A CA -0.084 51.917 52.037 -0.060 0.000 0.790 7 A CB 0.983 20.046 19.000 0.104 0.000 1.206 7 A HN 1.855 nan 8.150 nan 0.000 0.470 8 H N -0.094 118.925 119.070 -0.085 0.000 2.985 8 H HA 0.763 5.320 4.556 0.002 0.000 0.360 8 H C -0.863 174.380 175.328 -0.141 0.000 1.221 8 H CA -0.601 55.474 56.048 0.044 0.000 1.121 8 H CB 0.987 30.792 29.762 0.072 0.000 1.854 8 H HN 0.516 nan 8.280 nan 0.000 0.551 9 D N -0.118 120.431 120.400 0.248 0.000 2.539 9 D HA 0.180 4.821 4.640 0.002 0.000 0.276 9 D C 0.553 177.021 176.300 0.280 0.000 1.206 9 D CA -0.834 53.239 54.000 0.122 0.000 1.081 9 D CB 0.784 41.741 40.800 0.262 0.000 1.142 9 D HN 0.430 nan 8.370 nan 0.000 0.595 10 K N -0.814 119.688 120.400 0.169 0.000 2.362 10 K HA -0.066 4.255 4.320 0.002 0.000 0.200 10 K C 1.527 178.197 176.600 0.117 0.000 1.046 10 K CA 0.896 57.262 56.287 0.131 0.000 0.952 10 K CB -0.186 32.354 32.500 0.066 0.000 0.753 10 K HN 0.540 nan 8.250 nan 0.000 0.466 11 Q N 0.043 119.927 119.800 0.139 0.000 2.320 11 Q HA 0.174 4.515 4.340 0.002 0.000 0.201 11 Q C -0.308 175.752 176.000 0.100 0.000 0.910 11 Q CA -0.180 55.683 55.803 0.100 0.000 0.946 11 Q CB 0.312 29.116 28.738 0.110 0.000 1.062 11 Q HN 0.115 nan 8.270 nan 0.000 0.503 12 R N -0.489 120.076 120.500 0.108 0.000 3.875 12 R HA -0.154 4.187 4.340 0.002 0.000 0.321 12 R C -0.658 175.793 176.300 0.252 0.000 1.196 12 R CA 0.225 56.335 56.100 0.017 0.000 0.868 12 R CB -2.304 27.940 30.300 -0.094 0.000 1.333 12 R HN 0.090 nan 8.270 nan 0.000 0.522 13 V N 1.735 121.836 119.914 0.311 0.000 2.740 13 V HA -0.009 4.112 4.120 0.002 0.000 0.303 13 V C 1.799 178.150 176.094 0.428 0.000 1.054 13 V CA 1.272 63.786 62.300 0.356 0.000 1.106 13 V CB 0.978 33.013 31.823 0.352 0.000 0.957 13 V HN 0.384 nan 8.190 nan 0.000 0.486 14 I N 1.145 121.908 120.570 0.321 0.000 4.403 14 I HA 0.687 4.859 4.170 0.002 0.000 0.331 14 I C 0.659 176.766 176.117 -0.017 0.000 1.327 14 I CA 0.215 61.664 61.300 0.248 0.000 1.175 14 I CB 0.841 39.004 38.000 0.271 0.000 1.165 14 I HN 0.631 nan 8.210 nan 0.000 0.413 15 G N 0.359 109.171 108.800 0.019 0.000 2.646 15 G HA2 0.522 4.483 3.960 0.002 0.000 0.291 15 G HA3 0.522 4.483 3.960 0.002 0.000 0.291 15 G C -2.606 172.352 174.900 0.098 0.000 1.445 15 G CA -0.459 44.610 45.100 -0.052 0.000 0.814 15 G HN 0.068 nan 8.290 nan 0.000 0.495 16 Y N 0.196 120.438 120.300 -0.097 0.000 2.399 16 Y HA 0.419 4.970 4.550 0.002 0.000 0.327 16 Y C 0.423 176.295 175.900 -0.047 0.000 1.111 16 Y CA -0.559 57.518 58.100 -0.038 0.000 1.047 16 Y CB 1.644 40.092 38.460 -0.020 0.000 1.259 16 Y HN 0.845 nan 8.280 nan 0.000 0.434 17 Q N 4.257 123.695 119.800 -0.603 0.000 2.453 17 Q HA -0.359 3.982 4.340 0.002 0.000 0.294 17 Q C 0.086 175.948 176.000 -0.229 0.000 1.295 17 Q CA 1.218 56.743 55.803 -0.464 0.000 0.853 17 Q CB -1.152 27.234 28.738 -0.586 0.000 1.193 17 Q HN 0.805 nan 8.270 nan 0.000 0.461 18 N N -0.485 118.119 118.700 -0.160 0.000 2.741 18 N HA -0.198 4.544 4.740 0.002 0.000 0.250 18 N C -1.019 174.422 175.510 -0.116 0.000 1.115 18 N CA 2.006 54.988 53.050 -0.114 0.000 0.724 18 N CB -0.239 38.190 38.487 -0.097 0.000 1.090 18 N HN 0.646 nan 8.380 nan 0.000 0.558 19 Q N -0.677 119.047 119.800 -0.127 0.000 2.495 19 Q HA 0.563 4.904 4.340 0.002 0.000 0.287 19 Q C -0.370 175.503 176.000 -0.210 0.000 1.078 19 Q CA -0.952 54.764 55.803 -0.144 0.000 0.793 19 Q CB 1.450 30.116 28.738 -0.120 0.000 1.459 19 Q HN 0.140 nan 8.270 nan 0.000 0.422 20 L N 2.212 123.253 121.223 -0.303 0.000 2.416 20 L HA 0.156 4.497 4.340 0.002 0.000 0.272 20 L C -1.620 174.863 176.870 -0.646 0.000 1.161 20 L CA -1.308 53.172 54.840 -0.601 0.000 0.845 20 L CB 0.291 41.961 42.059 -0.647 0.000 1.119 20 L HN 0.473 nan 8.230 nan 0.000 0.464 21 P HA 0.002 nan 4.420 nan 0.000 0.245 21 P C -1.166 175.918 177.300 -0.359 0.000 1.212 21 P CA 0.363 63.185 63.100 -0.464 0.000 0.774 21 P CB 0.055 31.575 31.700 -0.300 0.000 0.999 22 W N -2.193 118.948 121.300 -0.264 0.000 3.062 22 W HA 0.608 5.269 4.660 0.002 0.000 0.336 22 W C -1.345 175.140 176.519 -0.057 0.000 1.224 22 W CA -1.214 55.981 57.345 -0.251 0.000 1.159 22 W CB 0.197 29.292 29.460 -0.610 0.000 1.454 22 W HN -0.234 nan 8.180 nan 0.000 0.569 23 H N 1.826 121.006 119.070 0.184 0.000 2.587 23 H HA 0.644 5.201 4.556 0.002 0.000 0.325 23 H C -1.781 173.629 175.328 0.136 0.000 1.012 23 H CA -1.034 55.084 56.048 0.116 0.000 1.213 23 H CB 1.402 31.197 29.762 0.054 0.000 1.431 23 H HN 0.579 nan 8.280 nan 0.000 0.492 24 L N 8.670 129.788 121.223 -0.176 0.000 2.490 24 L HA 0.406 4.747 4.340 0.002 0.000 0.256 24 L C -2.228 174.461 176.870 -0.302 0.000 1.089 24 L CA -1.846 52.835 54.840 -0.265 0.000 0.916 24 L CB 1.803 43.704 42.059 -0.262 0.000 1.188 24 L HN 0.520 nan 8.230 nan 0.000 0.476 25 P HA -0.141 nan 4.420 nan 0.000 0.217 25 P C 1.037 178.289 177.300 -0.080 0.000 1.148 25 P CA 1.218 64.189 63.100 -0.214 0.000 0.828 25 P CB 0.330 31.934 31.700 -0.160 0.000 0.783 26 N N -0.786 117.872 118.700 -0.070 0.000 2.331 26 N HA -0.148 4.593 4.740 0.002 0.000 0.180 26 N C 1.431 177.028 175.510 0.145 0.000 1.019 26 N CA 1.149 54.239 53.050 0.067 0.000 0.881 26 N CB -0.706 37.892 38.487 0.184 0.000 0.972 26 N HN -0.001 nan 8.380 nan 0.000 0.435 27 D N -0.368 120.041 120.400 0.014 0.000 2.097 27 D HA -0.081 4.560 4.640 0.002 0.000 0.195 27 D C 1.940 178.309 176.300 0.115 0.000 0.989 27 D CA 0.978 55.048 54.000 0.118 0.000 0.827 27 D CB -0.056 40.743 40.800 -0.002 0.000 0.966 27 D HN 0.255 nan 8.370 nan 0.000 0.456 28 L N 0.093 121.342 121.223 0.044 0.000 2.046 28 L HA -0.138 4.203 4.340 0.002 0.000 0.208 28 L C 2.610 179.493 176.870 0.021 0.000 1.077 28 L CA 1.121 55.983 54.840 0.036 0.000 0.747 28 L CB -0.605 41.471 42.059 0.028 0.000 0.896 28 L HN 0.099 nan 8.230 nan 0.000 0.432 29 K N -0.120 120.294 120.400 0.024 0.000 2.032 29 K HA -0.292 4.029 4.320 0.002 0.000 0.209 29 K C 2.225 178.807 176.600 -0.030 0.000 1.048 29 K CA 1.949 58.236 56.287 -0.000 0.000 0.927 29 K CB -0.180 32.331 32.500 0.017 0.000 0.712 29 K HN 0.279 nan 8.250 nan 0.000 0.441 30 H N 0.611 119.597 119.070 -0.139 0.000 2.319 30 H HA -0.085 4.472 4.556 0.002 0.000 0.299 30 H C 1.924 177.102 175.328 -0.251 0.000 1.092 30 H CA 2.304 58.181 56.048 -0.286 0.000 1.302 30 H CB -0.195 29.316 29.762 -0.419 0.000 1.373 30 H HN 0.205 nan 8.280 nan 0.000 0.497 31 I N 0.270 120.732 120.570 -0.180 0.000 2.151 31 I HA -0.325 3.846 4.170 0.002 0.000 0.243 31 I C 2.624 178.571 176.117 -0.283 0.000 1.080 31 I CA 1.939 63.100 61.300 -0.232 0.000 1.339 31 I CB -0.337 37.652 38.000 -0.018 0.000 1.039 31 I HN 0.328 nan 8.210 nan 0.000 0.409 32 K N 0.717 121.009 120.400 -0.180 0.000 2.057 32 K HA -0.248 4.074 4.320 0.002 0.000 0.207 32 K C 2.136 178.599 176.600 -0.229 0.000 1.049 32 K CA 1.550 57.732 56.287 -0.175 0.000 0.931 32 K CB -0.052 32.387 32.500 -0.102 0.000 0.714 32 K HN 0.338 nan 8.250 nan 0.000 0.440 33 Q N 0.172 119.823 119.800 -0.249 0.000 2.096 33 Q HA -0.144 4.198 4.340 0.002 0.000 0.204 33 Q C 2.137 177.931 176.000 -0.343 0.000 0.982 33 Q CA 1.656 57.304 55.803 -0.258 0.000 0.850 33 Q CB -0.027 28.558 28.738 -0.254 0.000 0.901 33 Q HN 0.350 nan 8.270 nan 0.000 0.422 34 L N -0.376 120.536 121.223 -0.520 0.000 2.209 34 L HA -0.051 4.290 4.340 0.002 0.000 0.207 34 L C 2.351 178.800 176.870 -0.703 0.000 1.094 34 L CA 1.345 55.806 54.840 -0.631 0.000 0.790 34 L CB -0.140 41.355 42.059 -0.939 0.000 0.932 34 L HN 0.344 nan 8.230 nan 0.000 0.447 35 T N -5.806 108.309 114.554 -0.732 0.000 3.022 35 T HA 0.061 4.412 4.350 0.002 0.000 0.250 35 T C 0.933 175.405 174.700 -0.379 0.000 1.060 35 T CA -0.149 61.475 62.100 -0.793 0.000 1.013 35 T CB -0.280 68.078 68.868 -0.849 0.000 0.982 35 T HN -0.038 nan 8.240 nan 0.000 0.508 36 T N 2.454 116.842 114.554 -0.277 0.000 2.905 36 T HA 0.401 4.752 4.350 0.002 0.000 0.299 36 T C 1.494 176.126 174.700 -0.115 0.000 1.024 36 T CA 1.168 63.167 62.100 -0.169 0.000 1.151 36 T CB -0.022 68.767 68.868 -0.133 0.000 0.987 36 T HN 0.829 nan 8.240 nan 0.000 0.535 37 G N 3.450 112.200 108.800 -0.084 0.000 2.184 37 G HA2 -0.266 3.695 3.960 0.002 0.000 0.264 37 G HA3 -0.266 3.695 3.960 0.002 0.000 0.264 37 G C 0.185 175.077 174.900 -0.014 0.000 0.975 37 G CA 0.401 45.477 45.100 -0.041 0.000 0.642 37 G HN 0.726 nan 8.290 nan 0.000 0.536 38 N N -1.191 117.494 118.700 -0.024 0.000 2.938 38 N HA 0.714 5.455 4.740 0.002 0.000 0.335 38 N C -0.545 174.979 175.510 0.022 0.000 1.358 38 N CA -0.360 52.719 53.050 0.049 0.000 0.812 38 N CB 0.958 39.531 38.487 0.143 0.000 1.233 38 N HN 0.052 nan 8.380 nan 0.000 0.593 39 T N 0.916 115.522 114.554 0.086 0.000 2.829 39 T HA 0.480 4.831 4.350 0.002 0.000 0.280 39 T C -0.852 173.874 174.700 0.045 0.000 0.999 39 T CA -0.543 61.578 62.100 0.036 0.000 0.983 39 T CB 0.612 69.509 68.868 0.047 0.000 0.968 39 T HN 0.150 nan 8.240 nan 0.000 0.446 40 L N 2.844 124.018 121.223 -0.081 0.000 2.307 40 L HA 0.656 4.998 4.340 0.002 0.000 0.284 40 L C -0.600 176.233 176.870 -0.061 0.000 1.023 40 L CA -1.135 53.616 54.840 -0.148 0.000 0.810 40 L CB 1.685 43.446 42.059 -0.497 0.000 1.231 40 L HN 0.310 nan 8.230 nan 0.000 0.423 41 V N 4.833 124.765 119.914 0.029 0.000 2.357 41 V HA 0.461 4.582 4.120 0.002 0.000 0.284 41 V C 0.178 176.312 176.094 0.067 0.000 1.018 41 V CA -0.435 61.880 62.300 0.025 0.000 0.841 41 V CB 1.463 33.309 31.823 0.040 0.000 0.991 41 V HN 0.765 nan 8.190 nan 0.000 0.437 42 M N 3.992 123.612 119.600 0.035 0.000 2.535 42 M HA 0.958 5.439 4.480 0.002 0.000 0.314 42 M C -0.330 175.958 176.300 -0.020 0.000 1.153 42 M CA -0.604 54.739 55.300 0.071 0.000 0.924 42 M CB 2.207 34.927 32.600 0.201 0.000 1.710 42 M HN 0.493 nan 8.290 nan 0.000 0.451 43 A N 2.210 125.001 122.820 -0.048 0.000 2.272 43 A HA 0.441 4.763 4.320 0.002 0.000 0.275 43 A C 1.026 178.568 177.584 -0.070 0.000 1.096 43 A CA -0.595 51.388 52.037 -0.090 0.000 0.822 43 A CB 0.633 19.569 19.000 -0.106 0.000 1.088 43 A HN 1.041 nan 8.150 nan 0.000 0.495 44 R N 0.049 120.477 120.500 -0.121 0.000 2.075 44 R HA -0.081 4.260 4.340 0.002 0.000 0.232 44 R C 1.570 177.878 176.300 0.012 0.000 1.126 44 R CA 1.890 57.910 56.100 -0.133 0.000 0.963 44 R CB -0.344 29.806 30.300 -0.250 0.000 0.858 44 R HN 0.814 nan 8.270 nan 0.000 0.435 45 K N -0.608 119.783 120.400 -0.014 0.000 2.097 45 K HA -0.043 4.278 4.320 0.002 0.000 0.205 45 K C 2.052 178.649 176.600 -0.006 0.000 1.050 45 K CA 1.773 58.056 56.287 -0.005 0.000 0.938 45 K CB -0.107 32.376 32.500 -0.029 0.000 0.718 45 K HN 0.162 nan 8.250 nan 0.000 0.442 46 T N 1.449 116.001 114.554 -0.004 0.000 2.684 46 T HA -0.192 4.159 4.350 0.002 0.000 0.267 46 T C 1.476 176.205 174.700 0.049 0.000 1.036 46 T CA 1.469 63.574 62.100 0.008 0.000 1.148 46 T CB -0.384 68.487 68.868 0.006 0.000 0.863 46 T HN 0.205 nan 8.240 nan 0.000 0.436 47 F N 2.060 121.991 119.950 -0.032 0.000 2.095 47 F HA -0.089 4.439 4.527 0.002 0.000 0.298 47 F C 2.252 178.040 175.800 -0.019 0.000 1.104 47 F CA 1.410 59.396 58.000 -0.024 0.000 1.232 47 F CB -0.378 38.593 39.000 -0.048 0.000 0.987 47 F HN 0.203 nan 8.300 nan 0.000 0.475 48 E N -0.776 119.366 120.200 -0.097 0.000 2.150 48 E HA -0.193 4.158 4.350 0.002 0.000 0.193 48 E C 2.384 178.869 176.600 -0.192 0.000 0.985 48 E CA 1.087 57.382 56.400 -0.175 0.000 0.814 48 E CB -0.333 29.379 29.700 0.021 0.000 0.752 48 E HN 0.391 nan 8.360 nan 0.000 0.466 49 S N 0.791 116.409 115.700 -0.136 0.000 2.356 49 S HA -0.147 4.324 4.470 0.002 0.000 0.223 49 S C 1.984 176.491 174.600 -0.155 0.000 1.032 49 S CA 0.932 59.056 58.200 -0.126 0.000 1.005 49 S CB -0.126 63.014 63.200 -0.098 0.000 0.867 49 S HN 0.176 nan 8.310 nan 0.000 0.449 50 I N 0.415 120.876 120.570 -0.181 0.000 2.252 50 I HA 0.047 4.218 4.170 0.002 0.000 0.245 50 I C 2.206 178.165 176.117 -0.263 0.000 1.102 50 I CA 0.977 62.174 61.300 -0.171 0.000 1.385 50 I CB -0.453 37.484 38.000 -0.105 0.000 1.064 50 I HN 0.608 nan 8.210 nan 0.000 0.414 51 G N 1.199 109.709 108.800 -0.482 0.000 2.234 51 G HA2 -0.259 3.702 3.960 0.002 0.000 0.235 51 G HA3 -0.259 3.702 3.960 0.002 0.000 0.235 51 G C 0.355 174.953 174.900 -0.503 0.000 0.997 51 G CA 0.369 45.198 45.100 -0.452 0.000 0.623 51 G HN 0.517 nan 8.290 nan 0.000 0.514 52 K N -0.252 119.862 120.400 -0.477 0.000 2.575 52 K HA 0.641 4.962 4.320 0.002 0.000 0.279 52 K C -3.359 173.211 176.600 -0.050 0.000 0.969 52 K CA -1.810 54.343 56.287 -0.222 0.000 0.868 52 K CB 2.560 35.043 32.500 -0.029 0.000 1.457 52 K HN 0.033 nan 8.250 nan 0.000 0.426 53 P HA 0.087 nan 4.420 nan 0.000 0.269 53 P C -0.719 176.608 177.300 0.045 0.000 1.215 53 P CA -0.429 62.763 63.100 0.153 0.000 0.780 53 P CB 0.367 32.145 31.700 0.130 0.000 0.898 54 L N 4.183 125.404 121.223 -0.003 0.000 2.326 54 L HA 0.380 4.722 4.340 0.002 0.000 0.278 54 L C -1.588 175.255 176.870 -0.045 0.000 1.092 54 L CA -1.413 53.405 54.840 -0.037 0.000 0.810 54 L CB -0.173 41.832 42.059 -0.089 0.000 1.153 54 L HN 0.331 nan 8.230 nan 0.000 0.439 55 P HA 0.177 nan 4.420 nan 0.000 0.276 55 P C -0.416 176.854 177.300 -0.050 0.000 1.252 55 P CA -0.233 62.850 63.100 -0.029 0.000 0.802 55 P CB 0.700 32.389 31.700 -0.019 0.000 1.035 56 N N -1.123 117.551 118.700 -0.044 0.000 2.829 56 N HA -0.150 4.591 4.740 0.002 0.000 0.250 56 N C -0.144 175.323 175.510 -0.072 0.000 1.090 56 N CA 1.184 54.203 53.050 -0.051 0.000 0.781 56 N CB -0.999 37.456 38.487 -0.053 0.000 1.124 56 N HN 0.709 nan 8.380 nan 0.000 0.559 57 R N -1.475 118.978 120.500 -0.078 0.000 2.733 57 R HA 0.466 4.807 4.340 0.002 0.000 0.272 57 R C -0.833 175.424 176.300 -0.072 0.000 1.029 57 R CA -0.963 55.084 56.100 -0.088 0.000 0.888 57 R CB 1.486 31.698 30.300 -0.146 0.000 1.251 57 R HN 0.100 nan 8.270 nan 0.000 0.464 58 R N 1.402 121.866 120.500 -0.060 0.000 2.340 58 R HA 0.235 4.576 4.340 0.002 0.000 0.300 58 R C -0.910 175.346 176.300 -0.073 0.000 1.069 58 R CA -0.216 55.856 56.100 -0.047 0.000 0.984 58 R CB 0.646 30.931 30.300 -0.024 0.000 1.003 58 R HN 0.597 nan 8.270 nan 0.000 0.459 59 N N 3.878 122.538 118.700 -0.067 0.000 2.446 59 N HA 0.202 4.943 4.740 0.002 0.000 0.265 59 N C -1.296 174.160 175.510 -0.090 0.000 0.975 59 N CA -0.408 52.589 53.050 -0.088 0.000 0.928 59 N CB 2.197 40.650 38.487 -0.057 0.000 1.160 59 N HN 0.221 nan 8.380 nan 0.000 0.495 60 V N 2.653 122.511 119.914 -0.093 0.000 2.459 60 V HA 0.429 4.550 4.120 0.002 0.000 0.295 60 V C 0.132 176.145 176.094 -0.134 0.000 1.029 60 V CA -0.723 61.521 62.300 -0.094 0.000 0.874 60 V CB 2.065 33.856 31.823 -0.054 0.000 0.985 60 V HN 0.258 nan 8.190 nan 0.000 0.438 61 V N 5.525 125.322 119.914 -0.195 0.000 2.495 61 V HA 0.494 4.616 4.120 0.002 0.000 0.298 61 V C -0.491 175.457 176.094 -0.242 0.000 1.031 61 V CA -0.658 61.477 62.300 -0.275 0.000 0.871 61 V CB 1.835 33.344 31.823 -0.523 0.000 0.988 61 V HN 0.697 nan 8.190 nan 0.000 0.432 62 L N 4.695 125.794 121.223 -0.208 0.000 2.282 62 L HA 0.893 5.234 4.340 0.002 0.000 0.288 62 L C -0.178 176.559 176.870 -0.221 0.000 1.033 62 L CA 0.840 55.580 54.840 -0.167 0.000 0.807 62 L CB 1.631 43.626 42.059 -0.105 0.000 1.209 62 L HN 0.867 nan 8.230 nan 0.000 0.423 63 T N 2.490 116.923 114.554 -0.201 0.000 2.886 63 T HA 0.342 4.693 4.350 0.002 0.000 0.330 63 T C -0.121 174.515 174.700 -0.107 0.000 1.488 63 T CA -0.622 61.352 62.100 -0.211 0.000 1.054 63 T CB 1.126 69.749 68.868 -0.409 0.000 1.348 63 T HN 0.644 nan 8.240 nan 0.000 0.489 64 N N 1.745 120.405 118.700 -0.067 0.000 2.280 64 N HA 0.123 4.865 4.740 0.002 0.000 0.192 64 N C -0.177 175.336 175.510 0.006 0.000 1.109 64 N CA 0.125 53.161 53.050 -0.024 0.000 0.855 64 N CB 0.484 38.962 38.487 -0.016 0.000 0.974 64 N HN 0.603 nan 8.380 nan 0.000 0.482 65 Q N 0.332 120.144 119.800 0.020 0.000 2.344 65 Q HA 0.310 4.651 4.340 0.002 0.000 0.253 65 Q C 0.901 176.969 176.000 0.113 0.000 1.050 65 Q CA -0.375 55.480 55.803 0.086 0.000 0.912 65 Q CB 1.108 29.943 28.738 0.162 0.000 1.258 65 Q HN 0.150 nan 8.270 nan 0.000 0.443 66 A N 2.473 125.341 122.820 0.079 0.000 1.940 66 A HA -0.193 4.128 4.320 0.002 0.000 0.219 66 A C 1.965 179.606 177.584 0.095 0.000 1.176 66 A CA 2.001 54.081 52.037 0.071 0.000 0.631 66 A CB -0.219 18.808 19.000 0.045 0.000 0.814 66 A HN 0.721 nan 8.150 nan 0.000 0.446 67 S N -1.806 113.958 115.700 0.106 0.000 2.593 67 S HA 0.210 4.681 4.470 0.002 0.000 0.217 67 S C 0.307 174.994 174.600 0.146 0.000 0.966 67 S CA -0.543 57.716 58.200 0.099 0.000 0.914 67 S CB -0.658 62.583 63.200 0.068 0.000 0.776 67 S HN 0.321 nan 8.310 nan 0.000 0.523 68 F N 4.835 124.822 119.950 0.062 0.000 2.572 68 F HA 0.273 4.801 4.527 0.002 0.000 0.370 68 F C 0.577 176.451 175.800 0.124 0.000 1.103 68 F CA 0.288 58.330 58.000 0.069 0.000 1.286 68 F CB 0.369 39.381 39.000 0.021 0.000 1.105 68 F HN 0.467 nan 8.300 nan 0.000 0.583 69 H N 5.380 124.132 119.070 -0.530 0.000 3.112 69 H HA 0.308 4.865 4.556 0.002 0.000 0.347 69 H C -2.051 173.077 175.328 -0.334 0.000 1.188 69 H CA -0.866 55.030 56.048 -0.254 0.000 1.240 69 H CB 1.375 31.059 29.762 -0.131 0.000 1.920 69 H HN 0.778 nan 8.280 nan 0.000 0.535 70 H N 2.304 121.041 119.070 -0.555 0.000 3.079 70 H HA 0.162 4.719 4.556 0.002 0.000 0.356 70 H C -1.150 174.082 175.328 -0.159 0.000 1.221 70 H CA -0.467 55.289 56.048 -0.488 0.000 1.185 70 H CB 2.265 31.887 29.762 -0.233 0.000 1.882 70 H HN 0.746 nan 8.280 nan 0.000 0.543 71 E N 1.054 121.130 120.200 -0.207 0.000 2.351 71 E HA 0.360 4.711 4.350 0.002 0.000 0.266 71 E C 1.118 177.844 176.600 0.210 0.000 1.031 71 E CA 0.966 57.376 56.400 0.017 0.000 0.911 71 E CB 0.235 29.885 29.700 -0.084 0.000 0.986 71 E HN 0.848 nan 8.360 nan 0.000 0.446 72 G N 1.503 110.378 108.800 0.125 0.000 2.141 72 G HA2 -0.223 3.738 3.960 0.002 0.000 0.242 72 G HA3 -0.223 3.738 3.960 0.002 0.000 0.242 72 G C -0.097 174.850 174.900 0.078 0.000 0.982 72 G CA 0.026 45.186 45.100 0.101 0.000 0.662 72 G HN 0.428 nan 8.290 nan 0.000 0.527 73 V N 1.045 121.002 119.914 0.070 0.000 2.588 73 V HA 0.515 4.637 4.120 0.002 0.000 0.304 73 V C -0.716 175.377 176.094 -0.002 0.000 1.042 73 V CA -1.123 61.167 62.300 -0.017 0.000 0.877 73 V CB 1.950 33.692 31.823 -0.135 0.000 0.996 73 V HN 0.220 nan 8.190 nan 0.000 0.425 74 D N 2.908 123.294 120.400 -0.024 0.000 2.255 74 D HA 0.464 5.106 4.640 0.002 0.000 0.249 74 D C -0.339 175.945 176.300 -0.026 0.000 1.078 74 D CA -0.038 53.957 54.000 -0.009 0.000 0.896 74 D CB 2.188 42.980 40.800 -0.013 0.000 1.194 74 D HN 0.222 nan 8.370 nan 0.000 0.429 75 V N 3.103 123.021 119.914 0.007 0.000 2.483 75 V HA 0.475 4.597 4.120 0.002 0.000 0.295 75 V C 0.477 176.561 176.094 -0.018 0.000 1.035 75 V CA -0.758 61.540 62.300 -0.002 0.000 0.896 75 V CB 1.316 33.193 31.823 0.089 0.000 0.986 75 V HN 0.400 nan 8.190 nan 0.000 0.447 76 I N 1.235 121.776 120.570 -0.048 0.000 2.957 76 I HA 0.664 4.835 4.170 0.002 0.000 0.310 76 I C 0.081 176.170 176.117 -0.047 0.000 1.063 76 I CA -0.678 60.601 61.300 -0.036 0.000 1.033 76 I CB 2.452 40.432 38.000 -0.033 0.000 1.230 76 I HN 0.435 nan 8.210 nan 0.000 0.447 77 N N 1.746 120.428 118.700 -0.030 0.000 2.143 77 N HA 0.133 4.874 4.740 0.002 0.000 0.222 77 N C -0.412 175.083 175.510 -0.025 0.000 1.264 77 N CA 0.138 53.170 53.050 -0.030 0.000 0.897 77 N CB 1.072 39.551 38.487 -0.013 0.000 1.092 77 N HN 0.839 nan 8.380 nan 0.000 0.516 78 S N -1.083 114.605 115.700 -0.021 0.000 2.615 78 S HA 0.421 4.892 4.470 0.002 0.000 0.269 78 S C 0.486 175.079 174.600 -0.012 0.000 1.161 78 S CA -0.727 57.464 58.200 -0.015 0.000 0.817 78 S CB 0.866 64.061 63.200 -0.008 0.000 1.131 78 S HN -0.050 nan 8.310 nan 0.000 0.467 79 L N 0.627 121.846 121.223 -0.007 0.000 2.217 79 L HA 0.059 4.401 4.340 0.002 0.000 0.211 79 L C 1.599 178.472 176.870 0.005 0.000 1.107 79 L CA 0.921 55.761 54.840 -0.000 0.000 0.783 79 L CB -0.581 41.481 42.059 0.005 0.000 0.919 79 L HN 0.666 nan 8.230 nan 0.000 0.442 80 D N 0.464 120.866 120.400 0.004 0.000 2.178 80 D HA -0.175 4.466 4.640 0.002 0.000 0.201 80 D C 2.009 178.312 176.300 0.005 0.000 0.980 80 D CA 0.995 54.998 54.000 0.006 0.000 0.842 80 D CB 0.026 40.828 40.800 0.004 0.000 0.948 80 D HN 0.375 nan 8.370 nan 0.000 0.472 81 E N -0.170 120.031 120.200 0.002 0.000 2.338 81 E HA -0.093 4.258 4.350 0.002 0.000 0.197 81 E C 2.082 178.684 176.600 0.004 0.000 1.007 81 E CA 0.178 56.579 56.400 0.001 0.000 0.849 81 E CB 0.073 29.771 29.700 -0.004 0.000 0.774 81 E HN 0.382 nan 8.360 nan 0.000 0.506 82 I N 1.977 122.551 120.570 0.007 0.000 2.252 82 I HA -0.296 3.876 4.170 0.002 0.000 0.245 82 I C 2.585 178.713 176.117 0.018 0.000 1.102 82 I CA 1.227 62.535 61.300 0.015 0.000 1.385 82 I CB -0.292 37.722 38.000 0.023 0.000 1.064 82 I HN 0.066 nan 8.210 nan 0.000 0.414 83 K N 0.768 121.178 120.400 0.017 0.000 2.280 83 K HA -0.180 4.141 4.320 0.002 0.000 0.202 83 K C 1.315 177.922 176.600 0.012 0.000 1.047 83 K CA 1.323 57.619 56.287 0.015 0.000 0.942 83 K CB -0.192 32.316 32.500 0.013 0.000 0.739 83 K HN 0.273 nan 8.250 nan 0.000 0.457 84 E N 1.085 121.290 120.200 0.010 0.000 2.482 84 E HA 0.059 4.411 4.350 0.002 0.000 0.196 84 E C 0.565 177.171 176.600 0.010 0.000 1.047 84 E CA 0.243 56.647 56.400 0.008 0.000 0.869 84 E CB -0.079 29.624 29.700 0.006 0.000 0.836 84 E HN 0.397 nan 8.360 nan 0.000 0.520 85 L N 1.768 122.998 121.223 0.013 0.000 2.397 85 L HA 0.096 4.437 4.340 0.002 0.000 0.271 85 L C 0.810 177.691 176.870 0.019 0.000 1.148 85 L CA -0.394 54.455 54.840 0.016 0.000 0.825 85 L CB 0.782 42.852 42.059 0.019 0.000 1.117 85 L HN -0.082 nan 8.230 nan 0.000 0.456 86 S N 1.039 116.752 115.700 0.020 0.000 2.617 86 S HA 0.868 5.339 4.470 0.002 0.000 0.283 86 S C 0.278 174.899 174.600 0.035 0.000 1.189 86 S CA -0.026 58.187 58.200 0.022 0.000 1.036 86 S CB 1.817 65.027 63.200 0.017 0.000 1.014 86 S HN 1.160 nan 8.310 nan 0.000 0.522 87 G N 1.167 109.987 108.800 0.034 0.000 2.584 87 G HA2 -0.214 3.747 3.960 0.002 0.000 0.229 87 G HA3 -0.214 3.747 3.960 0.002 0.000 0.229 87 G C -0.504 174.449 174.900 0.088 0.000 1.320 87 G CA -0.114 45.020 45.100 0.056 0.000 0.891 87 G HN 1.293 nan 8.290 nan 0.000 0.573 88 H N -0.411 118.660 119.070 0.002 0.000 2.652 88 H HA 0.528 5.085 4.556 0.002 0.000 0.298 88 H C -0.171 175.133 175.328 -0.041 0.000 1.076 88 H CA -0.562 55.457 56.048 -0.049 0.000 1.360 88 H CB 0.642 30.393 29.762 -0.018 0.000 1.421 88 H HN 0.416 nan 8.280 nan 0.000 0.464 89 V N 7.141 127.144 119.914 0.149 0.000 2.417 89 V HA 0.199 4.321 4.120 0.002 0.000 0.291 89 V C -0.590 175.481 176.094 -0.038 0.000 1.024 89 V CA -0.560 61.787 62.300 0.079 0.000 0.861 89 V CB 1.078 32.943 31.823 0.069 0.000 0.985 89 V HN 0.618 nan 8.190 nan 0.000 0.436 90 F N 4.510 124.491 119.950 0.052 0.000 2.411 90 F HA 0.522 5.050 4.527 0.002 0.000 0.352 90 F C 0.331 176.225 175.800 0.157 0.000 1.123 90 F CA -0.833 57.230 58.000 0.106 0.000 1.044 90 F CB 1.398 40.423 39.000 0.042 0.000 1.135 90 F HN 0.228 nan 8.300 nan 0.000 0.461 91 I N 4.618 125.396 120.570 0.345 0.000 2.505 91 I HA -0.088 4.084 4.170 0.002 0.000 0.287 91 I C 0.401 176.774 176.117 0.425 0.000 1.104 91 I CA 0.405 61.888 61.300 0.304 0.000 1.387 91 I CB -0.259 37.909 38.000 0.281 0.000 1.404 91 I HN 0.653 nan 8.210 nan 0.000 0.528 92 F N 4.775 124.782 119.950 0.095 0.000 2.678 92 F HA 0.463 4.990 4.527 0.002 0.000 0.305 92 F C 1.079 176.861 175.800 -0.031 0.000 1.090 92 F CA 0.282 58.339 58.000 0.095 0.000 1.272 92 F CB 0.433 39.462 39.000 0.048 0.000 1.060 92 F HN 0.658 nan 8.300 nan 0.000 0.576 93 G N -0.200 108.414 108.800 -0.311 0.000 2.462 93 G HA2 0.242 4.203 3.960 0.002 0.000 0.685 93 G HA3 0.242 4.203 3.960 0.002 0.000 0.685 93 G C 0.088 174.761 174.900 -0.379 0.000 1.295 93 G CA -0.636 44.015 45.100 -0.749 0.000 0.941 93 G HN 0.531 nan 8.290 nan 0.000 0.554 94 G N -1.573 107.042 108.800 -0.308 0.000 2.882 94 G HA2 0.491 4.452 3.960 0.002 0.000 0.164 94 G HA3 0.491 4.452 3.960 0.002 0.000 0.164 94 G C 1.127 175.841 174.900 -0.311 0.000 1.429 94 G CA 1.108 46.036 45.100 -0.286 0.000 1.059 94 G HN 0.995 nan 8.290 nan 0.000 0.581 95 Q N -0.615 119.132 119.800 -0.088 0.000 2.084 95 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 95 Q C 2.600 178.525 176.000 -0.125 0.000 0.978 95 Q CA 2.681 58.442 55.803 -0.070 0.000 0.844 95 Q CB -0.592 28.003 28.738 -0.239 0.000 0.898 95 Q HN 0.640 nan 8.270 nan 0.000 0.426 96 T N -0.615 113.862 114.554 -0.128 0.000 2.788 96 T HA -0.177 4.174 4.350 0.002 0.000 0.268 96 T C 1.788 176.439 174.700 -0.082 0.000 1.044 96 T CA 1.183 63.227 62.100 -0.093 0.000 1.139 96 T CB -0.301 68.523 68.868 -0.074 0.000 0.867 96 T HN 0.251 nan 8.240 nan 0.000 0.454 97 L N -0.006 121.136 121.223 -0.134 0.000 2.072 97 L HA 0.209 4.550 4.340 0.002 0.000 0.205 97 L C 2.378 179.222 176.870 -0.044 0.000 1.079 97 L CA 1.302 56.069 54.840 -0.121 0.000 0.752 97 L CB -0.986 40.954 42.059 -0.199 0.000 0.906 97 L HN 0.366 nan 8.230 nan 0.000 0.436 98 Y N 0.072 120.377 120.300 0.007 0.000 2.165 98 Y HA -0.263 4.288 4.550 0.002 0.000 0.286 98 Y C 2.534 178.371 175.900 -0.104 0.000 1.155 98 Y CA 1.366 59.462 58.100 -0.007 0.000 1.164 98 Y CB -0.178 38.288 38.460 0.010 0.000 0.978 98 Y HN 0.307 nan 8.280 nan 0.000 0.513 99 E N 0.104 120.324 120.200 0.033 0.000 2.077 99 E HA -0.223 4.128 4.350 0.002 0.000 0.193 99 E C 2.402 179.017 176.600 0.024 0.000 0.989 99 E CA 0.888 57.281 56.400 -0.011 0.000 0.800 99 E CB -0.250 29.433 29.700 -0.029 0.000 0.746 99 E HN 0.485 nan 8.360 nan 0.000 0.452 100 A N 0.635 123.470 122.820 0.026 0.000 1.969 100 A HA -0.116 4.205 4.320 0.002 0.000 0.218 100 A C 1.994 179.611 177.584 0.056 0.000 1.169 100 A CA 1.183 53.239 52.037 0.031 0.000 0.635 100 A CB 0.004 19.012 19.000 0.014 0.000 0.810 100 A HN 0.111 nan 8.150 nan 0.000 0.445 101 M N -1.593 118.058 119.600 0.085 0.000 2.367 101 M HA 0.297 4.778 4.480 0.002 0.000 0.256 101 M C 1.801 178.194 176.300 0.154 0.000 1.091 101 M CA 0.122 55.492 55.300 0.116 0.000 1.049 101 M CB -0.607 32.075 32.600 0.136 0.000 1.406 101 M HN 0.503 nan 8.290 nan 0.000 0.498 102 I N 1.374 122.031 120.570 0.145 0.000 2.335 102 I HA -0.281 3.890 4.170 0.002 0.000 0.251 102 I C 1.064 177.336 176.117 0.259 0.000 1.129 102 I CA 1.637 63.050 61.300 0.188 0.000 1.402 102 I CB 0.078 38.121 38.000 0.071 0.000 1.069 102 I HN 0.151 nan 8.210 nan 0.000 0.424 103 D N 0.184 120.683 120.400 0.166 0.000 2.340 103 D HA -0.042 4.599 4.640 0.002 0.000 0.220 103 D C 1.584 177.944 176.300 0.099 0.000 1.039 103 D CA 0.408 54.486 54.000 0.129 0.000 0.866 103 D CB 0.246 41.093 40.800 0.078 0.000 0.913 103 D HN 0.531 nan 8.370 nan 0.000 0.523 104 Q N -0.100 119.775 119.800 0.125 0.000 2.431 104 Q HA 0.093 4.435 4.340 0.002 0.000 0.244 104 Q C 1.308 177.378 176.000 0.118 0.000 0.880 104 Q CA 0.121 55.980 55.803 0.094 0.000 0.954 104 Q CB 0.333 29.120 28.738 0.080 0.000 1.105 104 Q HN 0.243 nan 8.270 nan 0.000 0.558 105 V N 0.360 120.388 119.914 0.189 0.000 3.096 105 V HA 0.103 4.224 4.120 0.002 0.000 0.306 105 V C 0.821 177.043 176.094 0.213 0.000 1.088 105 V CA -0.030 62.391 62.300 0.201 0.000 1.129 105 V CB 0.737 32.699 31.823 0.233 0.000 1.014 105 V HN 0.014 nan 8.190 nan 0.000 0.486 106 D N 1.531 122.026 120.400 0.158 0.000 2.183 106 D HA 0.066 4.707 4.640 0.002 0.000 0.205 106 D C 0.273 176.713 176.300 0.234 0.000 0.962 106 D CA 1.674 55.752 54.000 0.130 0.000 0.849 106 D CB 0.163 40.995 40.800 0.054 0.000 0.978 106 D HN 1.014 nan 8.370 nan 0.000 0.488 107 D N -1.037 119.515 120.400 0.254 0.000 2.665 107 D HA 0.337 4.978 4.640 0.002 0.000 0.287 107 D C -0.840 175.505 176.300 0.074 0.000 1.266 107 D CA -0.636 53.502 54.000 0.230 0.000 0.830 107 D CB 1.090 41.975 40.800 0.142 0.000 1.356 107 D HN -0.196 nan 8.370 nan 0.000 0.437 108 M N -0.037 119.490 119.600 -0.122 0.000 2.386 108 M HA 0.377 4.858 4.480 0.002 0.000 0.293 108 M C -1.608 174.567 176.300 -0.208 0.000 1.120 108 M CA -0.716 54.467 55.300 -0.195 0.000 0.909 108 M CB 2.769 35.074 32.600 -0.491 0.000 1.661 108 M HN 0.332 nan 8.290 nan 0.000 0.452 109 Y N 3.096 123.421 120.300 0.043 0.000 2.478 109 Y HA 0.554 5.105 4.550 0.002 0.000 0.329 109 Y C -0.360 175.538 175.900 -0.004 0.000 0.967 109 Y CA -0.385 57.763 58.100 0.079 0.000 1.255 109 Y CB 0.845 39.374 38.460 0.115 0.000 1.103 109 Y HN 0.509 nan 8.280 nan 0.000 0.497 110 I N 2.932 123.512 120.570 0.017 0.000 2.377 110 I HA 0.287 4.458 4.170 0.002 0.000 0.293 110 I C -0.126 175.939 176.117 -0.088 0.000 0.987 110 I CA -0.527 60.668 61.300 -0.175 0.000 1.185 110 I CB 1.670 39.443 38.000 -0.377 0.000 1.341 110 I HN 0.437 nan 8.210 nan 0.000 0.455 111 T N 5.936 120.404 114.554 -0.143 0.000 2.738 111 T HA 0.301 4.652 4.350 0.002 0.000 0.298 111 T C -0.039 174.390 174.700 -0.451 0.000 0.962 111 T CA -0.387 61.574 62.100 -0.232 0.000 0.972 111 T CB 0.695 69.477 68.868 -0.144 0.000 0.928 111 T HN 0.178 nan 8.240 nan 0.000 0.474 112 V N 5.977 125.622 119.914 -0.449 0.000 2.385 112 V HA 0.373 4.494 4.120 0.002 0.000 0.269 112 V C 0.295 176.156 176.094 -0.388 0.000 1.043 112 V CA -0.670 61.335 62.300 -0.491 0.000 0.906 112 V CB 0.658 32.297 31.823 -0.306 0.000 0.995 112 V HN 0.793 nan 8.190 nan 0.000 0.467 113 I N 3.837 124.148 120.570 -0.430 0.000 2.336 113 I HA 0.263 4.434 4.170 0.002 0.000 0.292 113 I C 0.226 176.227 176.117 -0.193 0.000 0.991 113 I CA -0.312 60.739 61.300 -0.415 0.000 1.227 113 I CB 1.402 38.900 38.000 -0.837 0.000 1.366 113 I HN 0.511 nan 8.210 nan 0.000 0.466 114 D N 6.303 126.631 120.400 -0.120 0.000 2.551 114 D HA 0.402 5.043 4.640 0.002 0.000 0.223 114 D C -0.022 176.274 176.300 -0.008 0.000 1.144 114 D CA 0.323 54.289 54.000 -0.056 0.000 1.025 114 D CB 0.098 40.858 40.800 -0.066 0.000 1.085 114 D HN 0.736 nan 8.370 nan 0.000 0.506 115 G N 1.135 109.960 108.800 0.041 0.000 2.576 115 G HA2 0.470 4.431 3.960 0.002 0.000 0.290 115 G HA3 0.470 4.431 3.960 0.002 0.000 0.290 115 G C -1.337 173.588 174.900 0.041 0.000 1.442 115 G CA -0.862 44.260 45.100 0.036 0.000 0.792 115 G HN 0.127 nan 8.290 nan 0.000 0.491 116 K N 0.379 120.649 120.400 -0.216 0.000 2.640 116 K HA 0.482 4.803 4.320 0.002 0.000 0.245 116 K C -1.752 174.723 176.600 -0.208 0.000 0.962 116 K CA -0.352 55.902 56.287 -0.054 0.000 0.896 116 K CB 1.634 34.095 32.500 -0.065 0.000 1.147 116 K HN 0.284 nan 8.250 nan 0.000 0.445 117 F N 1.215 121.232 119.950 0.113 0.000 2.520 117 F HA 0.344 4.872 4.527 0.001 0.000 0.322 117 F C 0.560 176.396 175.800 0.061 0.000 1.103 117 F CA -0.845 57.226 58.000 0.117 0.000 0.926 117 F CB 1.816 40.980 39.000 0.274 0.000 1.154 117 F HN 0.223 nan 8.300 nan 0.000 0.453 118 Q N 1.068 120.928 119.800 0.100 0.000 2.340 118 Q HA 0.616 4.957 4.340 0.002 0.000 0.249 118 Q C 0.121 176.080 176.000 -0.068 0.000 0.957 118 Q CA -0.296 55.491 55.803 -0.026 0.000 0.882 118 Q CB 1.512 30.155 28.738 -0.159 0.000 1.235 118 Q HN 0.930 nan 8.270 nan 0.000 0.439 119 G N 0.419 109.238 108.800 0.030 0.000 2.695 119 G HA2 0.352 4.313 3.960 0.002 0.000 0.290 119 G HA3 0.352 4.313 3.960 0.002 0.000 0.290 119 G C -1.056 174.015 174.900 0.285 0.000 1.410 119 G CA -0.712 44.500 45.100 0.187 0.000 0.844 119 G HN 0.721 nan 8.290 nan 0.000 0.478 120 D N -1.754 118.860 120.400 0.357 0.000 2.469 120 D HA 0.203 4.844 4.640 0.002 0.000 0.215 120 D C 0.658 177.086 176.300 0.214 0.000 1.154 120 D CA 0.211 54.368 54.000 0.261 0.000 0.832 120 D CB 0.498 41.424 40.800 0.211 0.000 1.008 120 D HN 0.529 nan 8.370 nan 0.000 0.506 121 T N -1.454 113.232 114.554 0.220 0.000 2.916 121 T HA 0.650 5.001 4.350 0.002 0.000 0.305 121 T C -0.641 174.212 174.700 0.256 0.000 1.119 121 T CA -1.078 61.124 62.100 0.171 0.000 1.008 121 T CB 1.552 70.455 68.868 0.059 0.000 1.129 121 T HN 0.140 nan 8.240 nan 0.000 0.480 122 F N -0.082 119.959 119.950 0.152 0.000 2.611 122 F HA 0.888 5.416 4.527 0.002 0.000 0.324 122 F C -1.212 174.722 175.800 0.223 0.000 1.061 122 F CA -2.237 55.862 58.000 0.166 0.000 0.954 122 F CB 1.068 40.130 39.000 0.103 0.000 1.301 122 F HN 0.610 nan 8.300 nan 0.000 0.482 123 F N 3.267 123.328 119.950 0.186 0.000 2.385 123 F HA 0.692 5.220 4.527 0.003 0.000 0.336 123 F C -2.431 173.530 175.800 0.268 0.000 1.100 123 F CA -2.996 55.041 58.000 0.060 0.000 1.116 123 F CB 1.114 40.080 39.000 -0.057 0.000 1.166 123 F HN 0.272 nan 8.300 nan 0.000 0.511 124 P HA 0.162 nan 4.420 nan 0.000 0.270 124 P C -2.692 174.606 177.300 -0.003 0.000 1.223 124 P CA -1.096 61.971 63.100 -0.055 0.000 0.785 124 P CB -0.230 31.357 31.700 -0.189 0.000 0.923 125 P HA 0.022 nan 4.420 nan 0.000 0.264 125 P C -1.060 176.342 177.300 0.171 0.000 1.183 125 P CA 0.713 63.842 63.100 0.048 0.000 0.763 125 P CB -0.260 31.457 31.700 0.028 0.000 0.807 126 Y N -0.671 119.681 120.300 0.085 0.000 2.492 126 Y HA 0.766 5.317 4.550 0.002 0.000 0.346 126 Y C -0.234 175.764 175.900 0.163 0.000 0.997 126 Y CA -1.217 56.971 58.100 0.147 0.000 1.025 126 Y CB 0.963 39.427 38.460 0.007 0.000 1.263 126 Y HN 0.398 nan 8.280 nan 0.000 0.454 127 T N -1.356 113.429 114.554 0.386 0.000 2.930 127 T HA 0.444 4.795 4.350 0.002 0.000 0.290 127 T C -0.019 174.858 174.700 0.296 0.000 1.052 127 T CA -0.647 61.605 62.100 0.253 0.000 1.017 127 T CB 1.086 70.093 68.868 0.231 0.000 1.137 127 T HN 0.598 nan 8.240 nan 0.000 0.511 128 F N 1.158 121.215 119.950 0.178 0.000 2.234 128 F HA 0.022 4.550 4.527 0.002 0.000 0.299 128 F C 2.727 178.604 175.800 0.127 0.000 1.087 128 F CA 1.307 59.404 58.000 0.162 0.000 1.340 128 F CB 0.046 39.101 39.000 0.092 0.000 1.031 128 F HN 0.751 nan 8.300 nan 0.000 0.500 129 E N -0.527 119.829 120.200 0.260 0.000 2.427 129 E HA -0.128 4.223 4.350 0.002 0.000 0.196 129 E C 0.653 177.265 176.600 0.021 0.000 1.028 129 E CA 1.070 57.547 56.400 0.128 0.000 0.864 129 E CB -0.342 29.413 29.700 0.091 0.000 0.813 129 E HN 0.353 nan 8.360 nan 0.000 0.514 130 D N -0.355 120.036 120.400 -0.016 0.000 2.338 130 D HA 0.081 4.722 4.640 0.002 0.000 0.208 130 D C -0.392 175.539 176.300 -0.615 0.000 0.997 130 D CA 0.443 54.227 54.000 -0.361 0.000 0.880 130 D CB 0.182 40.712 40.800 -0.451 0.000 0.980 130 D HN 0.154 nan 8.370 nan 0.000 0.509 131 W N 1.380 122.702 121.300 0.037 0.000 2.883 131 W HA 0.359 5.020 4.660 0.002 0.000 0.335 131 W C -0.038 176.471 176.519 -0.016 0.000 1.083 131 W CA -0.940 56.405 57.345 -0.000 0.000 1.233 131 W CB 1.600 31.062 29.460 0.005 0.000 1.412 131 W HN -0.343 nan 8.180 nan 0.000 0.490 132 E N 1.649 121.964 120.200 0.192 0.000 2.202 132 E HA 0.564 4.915 4.350 0.002 0.000 0.272 132 E C -1.274 175.365 176.600 0.066 0.000 0.951 132 E CA -0.689 55.773 56.400 0.103 0.000 0.813 132 E CB 1.688 31.416 29.700 0.047 0.000 1.151 132 E HN 0.279 nan 8.360 nan 0.000 0.398 133 V N 4.461 124.402 119.914 0.045 0.000 2.385 133 V HA 0.041 4.162 4.120 0.002 0.000 0.269 133 V C 0.960 177.041 176.094 -0.022 0.000 1.043 133 V CA -0.082 62.223 62.300 0.008 0.000 0.906 133 V CB 0.859 32.705 31.823 0.038 0.000 0.995 133 V HN 0.873 nan 8.190 nan 0.000 0.467 134 E N 4.440 124.577 120.200 -0.105 0.000 2.086 134 E HA 0.002 4.353 4.350 0.002 0.000 0.190 134 E C 0.771 177.378 176.600 0.011 0.000 0.975 134 E CA 1.032 57.370 56.400 -0.103 0.000 0.813 134 E CB 0.357 29.858 29.700 -0.331 0.000 0.768 134 E HN 0.823 nan 8.360 nan 0.000 0.457 135 S N -1.721 114.013 115.700 0.056 0.000 2.565 135 S HA 0.629 5.100 4.470 0.002 0.000 0.269 135 S C -0.949 173.717 174.600 0.110 0.000 1.153 135 S CA -0.483 57.781 58.200 0.106 0.000 0.835 135 S CB 1.499 64.796 63.200 0.162 0.000 1.122 135 S HN 0.082 nan 8.310 nan 0.000 0.462 136 S N 0.605 116.362 115.700 0.095 0.000 2.689 136 S HA 0.678 5.149 4.470 0.002 0.000 0.274 136 S C -1.017 173.627 174.600 0.073 0.000 1.176 136 S CA -0.142 58.107 58.200 0.081 0.000 1.014 136 S CB 0.450 63.681 63.200 0.052 0.000 1.071 136 S HN 2.014 nan 8.310 nan 0.000 0.478 137 V N 1.550 121.518 119.914 0.090 0.000 3.078 137 V HA 0.791 4.912 4.120 0.002 0.000 0.311 137 V C -1.038 175.065 176.094 0.016 0.000 1.138 137 V CA -0.976 61.365 62.300 0.069 0.000 1.007 137 V CB 2.036 33.925 31.823 0.110 0.000 1.045 137 V HN 0.697 nan 8.190 nan 0.000 0.432 138 E N 1.942 122.113 120.200 -0.048 0.000 2.249 138 E HA 0.529 4.880 4.350 0.002 0.000 0.280 138 E C 0.398 176.862 176.600 -0.227 0.000 1.016 138 E CA 0.135 56.422 56.400 -0.189 0.000 0.830 138 E CB 1.671 31.270 29.700 -0.169 0.000 1.081 138 E HN 1.138 nan 8.360 nan 0.000 0.395 139 G N 1.421 109.871 108.800 -0.584 0.000 2.539 139 G HA2 0.183 4.144 3.960 0.002 0.000 0.258 139 G HA3 0.183 4.144 3.960 0.002 0.000 0.258 139 G C -0.101 174.565 174.900 -0.391 0.000 1.202 139 G CA -0.311 44.479 45.100 -0.518 0.000 0.851 139 G HN 0.349 nan 8.290 nan 0.000 0.556 140 Q N -0.112 119.626 119.800 -0.104 0.000 2.261 140 Q HA 0.480 4.821 4.340 0.002 0.000 0.252 140 Q C -0.464 175.531 176.000 -0.008 0.000 0.915 140 Q CA -0.213 55.562 55.803 -0.046 0.000 0.915 140 Q CB 0.967 29.715 28.738 0.016 0.000 1.204 140 Q HN 0.383 nan 8.270 nan 0.000 0.421 141 L N 3.436 124.648 121.223 -0.018 0.000 2.344 141 L HA 0.657 4.998 4.340 0.002 0.000 0.272 141 L C -0.468 176.415 176.870 0.023 0.000 1.035 141 L CA -0.672 54.179 54.840 0.019 0.000 0.807 141 L CB 1.515 43.570 42.059 -0.006 0.000 1.237 141 L HN 0.951 nan 8.230 nan 0.000 0.442 142 D N -1.509 118.910 120.400 0.032 0.000 2.992 142 D HA 0.024 4.665 4.640 0.002 0.000 0.349 142 D C 0.332 176.648 176.300 0.027 0.000 1.393 142 D CA -0.661 53.354 54.000 0.026 0.000 0.887 142 D CB 0.554 41.370 40.800 0.028 0.000 1.447 142 D HN 0.440 nan 8.370 nan 0.000 0.524 143 E N -0.427 119.788 120.200 0.026 0.000 2.097 143 E HA -0.213 4.139 4.350 0.002 0.000 0.196 143 E C 1.156 177.777 176.600 0.035 0.000 1.000 143 E CA 1.452 57.869 56.400 0.028 0.000 0.804 143 E CB 0.085 29.801 29.700 0.027 0.000 0.740 143 E HN 0.264 nan 8.360 nan 0.000 0.454 144 K N -0.186 120.234 120.400 0.033 0.000 2.356 144 K HA 0.119 4.440 4.320 0.002 0.000 0.195 144 K C -0.160 176.447 176.600 0.011 0.000 1.037 144 K CA 0.140 56.447 56.287 0.033 0.000 1.014 144 K CB 0.591 33.109 32.500 0.030 0.000 0.815 144 K HN -0.029 nan 8.250 nan 0.000 0.507 145 N N 0.664 119.375 118.700 0.018 0.000 2.626 145 N HA 0.053 4.794 4.740 0.002 0.000 0.242 145 N C -0.321 175.215 175.510 0.043 0.000 1.005 145 N CA 0.079 53.140 53.050 0.019 0.000 0.905 145 N CB 1.830 40.352 38.487 0.057 0.000 1.128 145 N HN 0.106 nan 8.380 nan 0.000 0.512 146 T N -2.133 112.443 114.554 0.038 0.000 3.010 146 T HA 0.323 4.674 4.350 0.002 0.000 0.257 146 T C 0.756 175.482 174.700 0.044 0.000 1.020 146 T CA 0.097 62.222 62.100 0.042 0.000 0.938 146 T CB 0.290 69.186 68.868 0.046 0.000 1.049 146 T HN 0.237 nan 8.240 nan 0.000 0.522 147 I N 2.868 123.468 120.570 0.050 0.000 2.354 147 I HA 0.426 4.597 4.170 0.002 0.000 0.292 147 I C -2.657 173.502 176.117 0.070 0.000 0.989 147 I CA -2.991 58.337 61.300 0.047 0.000 1.188 147 I CB 1.633 39.660 38.000 0.045 0.000 1.342 147 I HN -0.126 nan 8.210 nan 0.000 0.457 148 P HA 0.110 nan 4.420 nan 0.000 0.269 148 P C -1.105 176.156 177.300 -0.065 0.000 1.209 148 P CA 0.372 63.438 63.100 -0.058 0.000 0.776 148 P CB 0.393 32.040 31.700 -0.087 0.000 0.876 149 H N -1.524 117.371 119.070 -0.292 0.000 3.085 149 H HA 0.463 5.021 4.556 0.002 0.000 0.356 149 H C -1.454 173.564 175.328 -0.518 0.000 1.178 149 H CA -0.791 54.992 56.048 -0.442 0.000 1.214 149 H CB 0.520 29.946 29.762 -0.561 0.000 1.881 149 H HN 0.134 nan 8.280 nan 0.000 0.538 150 T N 2.924 117.216 114.554 -0.437 0.000 2.797 150 T HA 0.385 4.736 4.350 0.002 0.000 0.279 150 T C -0.512 173.915 174.700 -0.455 0.000 0.991 150 T CA -0.486 61.374 62.100 -0.399 0.000 0.979 150 T CB 0.487 69.229 68.868 -0.210 0.000 0.943 150 T HN 0.285 nan 8.240 nan 0.000 0.444 151 F N 3.039 122.905 119.950 -0.139 0.000 2.371 151 F HA 0.526 5.053 4.527 0.001 0.000 0.363 151 F C -0.087 175.688 175.800 -0.042 0.000 1.122 151 F CA -1.231 56.675 58.000 -0.156 0.000 1.129 151 F CB 0.723 39.579 39.000 -0.241 0.000 1.173 151 F HN 0.233 nan 8.300 nan 0.000 0.489 152 L N 4.721 126.030 121.223 0.144 0.000 2.313 152 L HA 0.395 4.736 4.340 0.002 0.000 0.283 152 L C -0.825 176.129 176.870 0.141 0.000 1.013 152 L CA -0.438 54.459 54.840 0.096 0.000 0.816 152 L CB 1.001 43.057 42.059 -0.004 0.000 1.236 152 L HN 0.610 nan 8.230 nan 0.000 0.419 153 H N 5.997 125.066 119.070 -0.002 0.000 2.587 153 H HA 0.531 5.088 4.556 0.002 0.000 0.325 153 H C -1.491 173.757 175.328 -0.133 0.000 1.012 153 H CA -0.840 55.127 56.048 -0.134 0.000 1.213 153 H CB 0.977 30.686 29.762 -0.088 0.000 1.431 153 H HN 0.541 nan 8.280 nan 0.000 0.492 154 L N 5.567 126.690 121.223 -0.166 0.000 2.334 154 L HA 0.512 4.853 4.340 0.002 0.000 0.276 154 L C -0.701 176.143 176.870 -0.043 0.000 1.014 154 L CA -1.166 53.596 54.840 -0.129 0.000 0.815 154 L CB 2.110 44.061 42.059 -0.181 0.000 1.268 154 L HN 0.357 nan 8.230 nan 0.000 0.428 155 V N 1.929 121.904 119.914 0.102 0.000 2.656 155 V HA 0.406 4.527 4.120 0.002 0.000 0.307 155 V C 0.066 176.299 176.094 0.231 0.000 1.051 155 V CA -0.806 61.574 62.300 0.133 0.000 0.893 155 V CB 2.073 33.853 31.823 -0.073 0.000 0.999 155 V HN 0.705 nan 8.190 nan 0.000 0.426 156 R N 2.997 123.551 120.500 0.090 0.000 2.570 156 R HA 0.192 4.533 4.340 0.002 0.000 0.277 156 R C 0.479 176.644 176.300 -0.225 0.000 1.039 156 R CA -0.033 55.828 56.100 -0.397 0.000 1.065 156 R CB 0.465 30.511 30.300 -0.424 0.000 0.964 156 R HN 0.663 nan 8.270 nan 0.000 0.428 157 R N 0.000 120.336 120.500 -0.274 0.000 2.786 157 R HA 0.000 4.341 4.340 0.002 0.000 0.208 157 R CA 0.000 56.011 56.100 -0.148 0.000 0.921 157 R CB 0.000 30.224 30.300 -0.127 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535