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_A 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 0.000 174.649 174.700 -0.085 0.000 1.109 1 T CA 0.000 61.981 62.100 -0.199 0.000 1.349 1 T CB 0.000 68.549 68.868 -0.531 0.000 0.612 2 L N 2.688 123.896 121.223 -0.025 0.000 2.305 2 L HA 0.855 5.194 4.340 -0.001 0.000 0.284 2 L C -0.765 176.135 176.870 0.049 0.000 1.013 2 L CA 0.189 55.045 54.840 0.025 0.000 0.819 2 L CB 1.480 43.565 42.059 0.044 0.000 1.227 2 L HN 0.681 nan 8.230 nan 0.000 0.417 3 S N 5.270 120.982 115.700 0.020 0.000 2.521 3 S HA 0.618 5.087 4.470 -0.001 0.000 0.295 3 S C -0.334 174.381 174.600 0.193 0.000 1.098 3 S CA -0.522 57.727 58.200 0.081 0.000 0.999 3 S CB 1.487 64.682 63.200 -0.009 0.000 1.034 3 S HN 0.553 nan 8.310 nan 0.000 0.483 4 I N 2.787 123.501 120.570 0.241 0.000 2.519 4 I HA 0.387 4.556 4.170 -0.001 0.000 0.287 4 I C -0.359 175.987 176.117 0.381 0.000 1.047 4 I CA -0.168 61.330 61.300 0.330 0.000 1.381 4 I CB 0.737 38.899 38.000 0.270 0.000 1.417 4 I HN 0.523 nan 8.210 nan 0.000 0.540 5 I N 7.085 127.918 120.570 0.438 0.000 2.499 5 I HA 0.600 4.770 4.170 -0.001 0.000 0.288 5 I C -1.475 174.729 176.117 0.144 0.000 1.048 5 I CA -0.410 61.080 61.300 0.316 0.000 1.062 5 I CB 1.698 39.907 38.000 0.349 0.000 1.238 5 I HN 0.344 nan 8.210 nan 0.000 0.426 6 V N 6.446 126.318 119.914 -0.070 0.000 3.178 6 V HA 0.887 5.006 4.120 -0.001 0.000 0.302 6 V C -1.407 174.573 176.094 -0.190 0.000 1.262 6 V CA -0.208 61.968 62.300 -0.206 0.000 1.030 6 V CB 2.242 33.617 31.823 -0.746 0.000 1.074 6 V HN 0.851 nan 8.190 nan 0.000 0.438 7 A N 3.300 126.077 122.820 -0.072 0.000 2.331 7 A HA 0.988 5.308 4.320 -0.001 0.000 0.320 7 A C -1.006 176.633 177.584 0.092 0.000 1.138 7 A CA -0.100 51.900 52.037 -0.062 0.000 0.790 7 A CB 0.905 19.960 19.000 0.093 0.000 1.206 7 A HN 1.850 nan 8.150 nan 0.000 0.470 8 H N -0.023 118.988 119.070 -0.099 0.000 2.980 8 H HA 0.733 5.288 4.556 -0.001 0.000 0.367 8 H C -0.861 174.383 175.328 -0.140 0.000 1.206 8 H CA -0.643 55.426 56.048 0.034 0.000 1.126 8 H CB 1.039 30.834 29.762 0.056 0.000 1.838 8 H HN 0.518 nan 8.280 nan 0.000 0.552 9 D N 0.340 120.876 120.400 0.226 0.000 2.511 9 D HA 0.143 4.782 4.640 -0.001 0.000 0.276 9 D C 0.509 176.966 176.300 0.262 0.000 1.220 9 D CA -0.829 53.233 54.000 0.105 0.000 1.077 9 D CB 0.799 41.758 40.800 0.265 0.000 1.126 9 D HN 0.488 nan 8.370 nan 0.000 0.583 10 K N -0.672 119.822 120.400 0.156 0.000 2.362 10 K HA -0.078 4.241 4.320 -0.001 0.000 0.200 10 K C 1.498 178.169 176.600 0.117 0.000 1.046 10 K CA 0.837 57.201 56.287 0.129 0.000 0.952 10 K CB -0.236 32.301 32.500 0.061 0.000 0.753 10 K HN 0.542 nan 8.250 nan 0.000 0.466 11 Q N 0.223 120.107 119.800 0.140 0.000 2.403 11 Q HA 0.167 4.507 4.340 -0.001 0.000 0.203 11 Q C -0.283 175.779 176.000 0.103 0.000 0.932 11 Q CA -0.195 55.669 55.803 0.103 0.000 0.945 11 Q CB 0.252 29.060 28.738 0.117 0.000 1.045 11 Q HN 0.141 nan 8.270 nan 0.000 0.511 12 R N -0.480 120.089 120.500 0.115 0.000 3.758 12 R HA -0.155 4.184 4.340 -0.001 0.000 0.299 12 R C -0.661 175.790 176.300 0.251 0.000 1.182 12 R CA 0.187 56.304 56.100 0.028 0.000 0.809 12 R CB -2.264 27.982 30.300 -0.089 0.000 1.249 12 R HN 0.071 nan 8.270 nan 0.000 0.497 13 V N 1.715 121.815 119.914 0.309 0.000 2.740 13 V HA 0.009 4.129 4.120 -0.001 0.000 0.303 13 V C 1.782 178.133 176.094 0.427 0.000 1.054 13 V CA 1.171 63.681 62.300 0.351 0.000 1.106 13 V CB 1.055 33.084 31.823 0.344 0.000 0.957 13 V HN 0.378 nan 8.190 nan 0.000 0.486 14 I N 1.238 122.000 120.570 0.320 0.000 4.403 14 I HA 0.677 4.846 4.170 -0.001 0.000 0.331 14 I C 0.672 176.781 176.117 -0.013 0.000 1.327 14 I CA 0.216 61.669 61.300 0.255 0.000 1.175 14 I CB 0.829 38.992 38.000 0.272 0.000 1.165 14 I HN 0.623 nan 8.210 nan 0.000 0.413 15 G N 0.373 109.184 108.800 0.019 0.000 2.673 15 G HA2 0.530 4.490 3.960 -0.001 0.000 0.292 15 G HA3 0.530 4.490 3.960 -0.001 0.000 0.292 15 G C -2.582 172.379 174.900 0.101 0.000 1.450 15 G CA -0.453 44.621 45.100 -0.043 0.000 0.837 15 G HN 0.075 nan 8.290 nan 0.000 0.505 16 Y N 0.293 120.534 120.300 -0.098 0.000 2.358 16 Y HA 0.401 4.950 4.550 -0.001 0.000 0.324 16 Y C 0.394 176.264 175.900 -0.049 0.000 1.123 16 Y CA -0.566 57.509 58.100 -0.042 0.000 1.067 16 Y CB 1.498 39.944 38.460 -0.023 0.000 1.230 16 Y HN 0.843 nan 8.280 nan 0.000 0.429 17 Q N 4.294 123.743 119.800 -0.585 0.000 2.457 17 Q HA -0.352 3.987 4.340 -0.001 0.000 0.283 17 Q C 0.107 175.972 176.000 -0.225 0.000 1.234 17 Q CA 1.185 56.713 55.803 -0.458 0.000 0.877 17 Q CB -1.149 27.237 28.738 -0.586 0.000 1.250 17 Q HN 0.829 nan 8.270 nan 0.000 0.481 18 N N -0.462 118.144 118.700 -0.157 0.000 2.741 18 N HA -0.200 4.539 4.740 -0.001 0.000 0.250 18 N C -0.986 174.454 175.510 -0.115 0.000 1.115 18 N CA 2.050 55.032 53.050 -0.113 0.000 0.724 18 N CB -0.229 38.200 38.487 -0.096 0.000 1.090 18 N HN 0.649 nan 8.380 nan 0.000 0.558 19 Q N -0.700 119.023 119.800 -0.128 0.000 2.544 19 Q HA 0.578 4.917 4.340 -0.001 0.000 0.291 19 Q C -0.373 175.499 176.000 -0.214 0.000 1.068 19 Q CA -0.974 54.742 55.803 -0.145 0.000 0.785 19 Q CB 1.412 30.077 28.738 -0.120 0.000 1.481 19 Q HN 0.123 nan 8.270 nan 0.000 0.430 20 L N 2.099 123.137 121.223 -0.308 0.000 2.380 20 L HA 0.161 4.501 4.340 -0.001 0.000 0.273 20 L C -1.601 174.873 176.870 -0.660 0.000 1.138 20 L CA -1.377 53.095 54.840 -0.613 0.000 0.832 20 L CB 0.307 41.963 42.059 -0.672 0.000 1.124 20 L HN 0.490 nan 8.230 nan 0.000 0.454 21 P HA -0.093 nan 4.420 nan 0.000 0.217 21 P C -0.695 176.365 177.300 -0.400 0.000 1.151 21 P CA 0.870 63.676 63.100 -0.489 0.000 0.828 21 P CB 0.107 31.594 31.700 -0.355 0.000 0.788 22 W N -1.313 119.769 121.300 -0.363 0.000 2.655 22 W HA 0.624 5.283 4.660 -0.000 0.000 0.358 22 W C -0.514 175.955 176.519 -0.083 0.000 1.100 22 W CA -1.147 56.007 57.345 -0.319 0.000 1.195 22 W CB -0.232 28.832 29.460 -0.659 0.000 1.403 22 W HN -0.159 nan 8.180 nan 0.000 0.589 23 H N 1.836 121.009 119.070 0.172 0.000 2.638 23 H HA 0.551 5.107 4.556 -0.000 0.000 0.317 23 H C -1.783 173.624 175.328 0.132 0.000 1.006 23 H CA -1.093 55.022 56.048 0.111 0.000 1.222 23 H CB 1.116 30.910 29.762 0.054 0.000 1.419 23 H HN 0.548 nan 8.280 nan 0.000 0.489 24 L N 8.612 129.716 121.223 -0.199 0.000 2.454 24 L HA 0.416 4.755 4.340 -0.001 0.000 0.258 24 L C -2.200 174.477 176.870 -0.322 0.000 1.025 24 L CA -1.895 52.777 54.840 -0.280 0.000 0.901 24 L CB 1.780 43.673 42.059 -0.277 0.000 1.210 24 L HN 0.508 nan 8.230 nan 0.000 0.457 25 P HA -0.139 nan 4.420 nan 0.000 0.217 25 P C 1.008 178.255 177.300 -0.089 0.000 1.148 25 P CA 1.190 64.156 63.100 -0.222 0.000 0.828 25 P CB 0.324 31.933 31.700 -0.151 0.000 0.783 26 N N -0.642 118.008 118.700 -0.083 0.000 2.270 26 N HA -0.149 4.590 4.740 -0.001 0.000 0.181 26 N C 1.450 177.032 175.510 0.120 0.000 1.016 26 N CA 1.215 54.295 53.050 0.050 0.000 0.870 26 N CB -0.754 37.826 38.487 0.156 0.000 0.979 26 N HN -0.005 nan 8.380 nan 0.000 0.431 27 D N -0.306 120.095 120.400 0.002 0.000 2.117 27 D HA -0.099 4.540 4.640 -0.001 0.000 0.197 27 D C 1.953 178.316 176.300 0.106 0.000 0.987 27 D CA 1.016 55.081 54.000 0.108 0.000 0.829 27 D CB -0.085 40.706 40.800 -0.015 0.000 0.961 27 D HN 0.265 nan 8.370 nan 0.000 0.460 28 L N 0.047 121.291 121.223 0.035 0.000 2.083 28 L HA -0.136 4.204 4.340 -0.001 0.000 0.209 28 L C 2.616 179.495 176.870 0.015 0.000 1.083 28 L CA 1.127 55.984 54.840 0.029 0.000 0.752 28 L CB -0.606 41.464 42.059 0.017 0.000 0.899 28 L HN 0.116 nan 8.230 nan 0.000 0.433 29 K N -0.250 120.160 120.400 0.017 0.000 2.097 29 K HA -0.271 4.048 4.320 -0.001 0.000 0.206 29 K C 2.191 178.769 176.600 -0.036 0.000 1.049 29 K CA 1.701 57.985 56.287 -0.006 0.000 0.933 29 K CB -0.087 32.419 32.500 0.010 0.000 0.717 29 K HN 0.298 nan 8.250 nan 0.000 0.442 30 H N 0.142 119.128 119.070 -0.141 0.000 2.357 30 H HA -0.059 4.496 4.556 -0.001 0.000 0.301 30 H C 1.738 176.915 175.328 -0.253 0.000 1.082 30 H CA 1.733 57.608 56.048 -0.289 0.000 1.342 30 H CB 0.010 29.525 29.762 -0.412 0.000 1.389 30 H HN 0.106 nan 8.280 nan 0.000 0.511 31 I N 1.302 121.770 120.570 -0.170 0.000 2.163 31 I HA -0.244 3.925 4.170 -0.001 0.000 0.243 31 I C 2.534 178.484 176.117 -0.280 0.000 1.085 31 I CA 1.704 62.867 61.300 -0.228 0.000 1.347 31 I CB -0.913 37.079 38.000 -0.014 0.000 1.044 31 I HN 0.352 nan 8.210 nan 0.000 0.408 32 K N 0.345 120.639 120.400 -0.178 0.000 2.063 32 K HA -0.240 4.079 4.320 -0.001 0.000 0.208 32 K C 2.084 178.546 176.600 -0.231 0.000 1.048 32 K CA 1.647 57.829 56.287 -0.175 0.000 0.928 32 K CB -0.173 32.265 32.500 -0.103 0.000 0.713 32 K HN 0.377 nan 8.250 nan 0.000 0.442 33 Q N 0.327 119.977 119.800 -0.251 0.000 2.096 33 Q HA -0.139 4.201 4.340 -0.001 0.000 0.204 33 Q C 2.233 178.031 176.000 -0.336 0.000 0.982 33 Q CA 1.773 57.423 55.803 -0.255 0.000 0.850 33 Q CB -0.074 28.513 28.738 -0.251 0.000 0.901 33 Q HN 0.358 nan 8.270 nan 0.000 0.422 34 L N -0.244 120.671 121.223 -0.514 0.000 2.131 34 L HA -0.091 4.249 4.340 -0.001 0.000 0.206 34 L C 2.422 178.896 176.870 -0.661 0.000 1.087 34 L CA 1.471 55.937 54.840 -0.623 0.000 0.767 34 L CB -0.260 41.235 42.059 -0.939 0.000 0.917 34 L HN 0.366 nan 8.230 nan 0.000 0.441 35 T N -5.888 108.242 114.554 -0.708 0.000 3.022 35 T HA 0.063 4.412 4.350 -0.001 0.000 0.250 35 T C 0.911 175.396 174.700 -0.357 0.000 1.060 35 T CA -0.169 61.474 62.100 -0.761 0.000 1.013 35 T CB -0.259 68.097 68.868 -0.854 0.000 0.982 35 T HN -0.035 nan 8.240 nan 0.000 0.508 36 T N 2.347 116.745 114.554 -0.260 0.000 2.908 36 T HA 0.417 4.766 4.350 -0.001 0.000 0.301 36 T C 1.492 176.130 174.700 -0.104 0.000 1.019 36 T CA 1.159 63.164 62.100 -0.158 0.000 1.152 36 T CB 0.085 68.878 68.868 -0.126 0.000 0.966 36 T HN 0.810 nan 8.240 nan 0.000 0.540 37 G N 3.514 112.270 108.800 -0.074 0.000 2.179 37 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 37 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 37 G C 0.193 175.089 174.900 -0.006 0.000 0.977 37 G CA 0.298 45.379 45.100 -0.033 0.000 0.641 37 G HN 0.711 nan 8.290 nan 0.000 0.533 38 N N -1.053 117.638 118.700 -0.015 0.000 2.938 38 N HA 0.705 5.444 4.740 -0.001 0.000 0.335 38 N C -0.614 174.912 175.510 0.026 0.000 1.358 38 N CA -0.332 52.749 53.050 0.052 0.000 0.812 38 N CB 0.924 39.502 38.487 0.153 0.000 1.233 38 N HN 0.051 nan 8.380 nan 0.000 0.593 39 T N 0.940 115.546 114.554 0.087 0.000 2.841 39 T HA 0.467 4.816 4.350 -0.001 0.000 0.283 39 T C -0.862 173.866 174.700 0.047 0.000 1.000 39 T CA -0.542 61.580 62.100 0.036 0.000 0.977 39 T CB 0.552 69.448 68.868 0.046 0.000 0.979 39 T HN 0.152 nan 8.240 nan 0.000 0.446 40 L N 3.009 124.185 121.223 -0.077 0.000 2.307 40 L HA 0.647 4.986 4.340 -0.001 0.000 0.284 40 L C -0.546 176.290 176.870 -0.057 0.000 1.023 40 L CA -1.134 53.623 54.840 -0.139 0.000 0.810 40 L CB 1.650 43.416 42.059 -0.488 0.000 1.231 40 L HN 0.309 nan 8.230 nan 0.000 0.423 41 V N 4.921 124.855 119.914 0.033 0.000 2.347 41 V HA 0.442 4.562 4.120 -0.001 0.000 0.280 41 V C 0.182 176.315 176.094 0.065 0.000 1.021 41 V CA -0.420 61.895 62.300 0.026 0.000 0.847 41 V CB 1.412 33.259 31.823 0.039 0.000 0.990 41 V HN 0.772 nan 8.190 nan 0.000 0.444 42 M N 4.194 123.814 119.600 0.033 0.000 2.535 42 M HA 0.958 5.438 4.480 -0.001 0.000 0.314 42 M C -0.381 175.906 176.300 -0.022 0.000 1.153 42 M CA -0.554 54.788 55.300 0.069 0.000 0.924 42 M CB 2.219 34.941 32.600 0.202 0.000 1.710 42 M HN 0.495 nan 8.290 nan 0.000 0.451 43 A N 2.490 125.279 122.820 -0.051 0.000 2.272 43 A HA 0.464 4.783 4.320 -0.001 0.000 0.275 43 A C 0.980 178.519 177.584 -0.074 0.000 1.096 43 A CA -0.644 51.337 52.037 -0.092 0.000 0.822 43 A CB 0.709 19.645 19.000 -0.108 0.000 1.088 43 A HN 1.045 nan 8.150 nan 0.000 0.495 44 R N 0.057 120.484 120.500 -0.120 0.000 2.092 44 R HA -0.077 4.262 4.340 -0.001 0.000 0.231 44 R C 1.526 177.829 176.300 0.005 0.000 1.119 44 R CA 1.857 57.879 56.100 -0.131 0.000 0.970 44 R CB -0.328 29.832 30.300 -0.233 0.000 0.864 44 R HN 0.815 nan 8.270 nan 0.000 0.440 45 K N -0.666 119.723 120.400 -0.018 0.000 2.148 45 K HA -0.034 4.285 4.320 -0.001 0.000 0.204 45 K C 2.013 178.609 176.600 -0.007 0.000 1.050 45 K CA 1.686 57.968 56.287 -0.008 0.000 0.942 45 K CB -0.066 32.417 32.500 -0.029 0.000 0.724 45 K HN 0.144 nan 8.250 nan 0.000 0.446 46 T N 1.335 115.887 114.554 -0.004 0.000 2.746 46 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 46 T C 1.440 176.168 174.700 0.047 0.000 1.039 46 T CA 1.224 63.328 62.100 0.007 0.000 1.142 46 T CB -0.318 68.554 68.868 0.006 0.000 0.866 46 T HN 0.200 nan 8.240 nan 0.000 0.444 47 F N 2.082 122.011 119.950 -0.034 0.000 2.134 47 F HA -0.058 4.469 4.527 -0.001 0.000 0.299 47 F C 2.224 178.013 175.800 -0.019 0.000 1.097 47 F CA 1.312 59.295 58.000 -0.027 0.000 1.264 47 F CB -0.335 38.633 39.000 -0.054 0.000 1.001 47 F HN 0.178 nan 8.300 nan 0.000 0.479 48 E N -0.797 119.359 120.200 -0.074 0.000 2.204 48 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 48 E C 2.365 178.858 176.600 -0.178 0.000 0.989 48 E CA 1.080 57.392 56.400 -0.146 0.000 0.824 48 E CB -0.286 29.431 29.700 0.028 0.000 0.756 48 E HN 0.392 nan 8.360 nan 0.000 0.477 49 S N 0.664 116.283 115.700 -0.134 0.000 2.368 49 S HA -0.106 4.364 4.470 -0.001 0.000 0.224 49 S C 1.961 176.469 174.600 -0.154 0.000 1.029 49 S CA 0.744 58.870 58.200 -0.123 0.000 0.988 49 S CB -0.064 63.078 63.200 -0.097 0.000 0.838 49 S HN 0.169 nan 8.310 nan 0.000 0.462 50 I N 0.458 120.915 120.570 -0.189 0.000 2.353 50 I HA 0.088 4.258 4.170 -0.001 0.000 0.248 50 I C 2.182 178.137 176.117 -0.270 0.000 1.119 50 I CA 0.935 62.127 61.300 -0.179 0.000 1.417 50 I CB -0.386 37.545 38.000 -0.116 0.000 1.078 50 I HN 0.597 nan 8.210 nan 0.000 0.421 51 G N 1.348 109.858 108.800 -0.483 0.000 2.234 51 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.235 51 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.235 51 G C 0.320 174.923 174.900 -0.496 0.000 0.997 51 G CA 0.421 45.258 45.100 -0.439 0.000 0.623 51 G HN 0.538 nan 8.290 nan 0.000 0.514 52 K N -0.331 119.764 120.400 -0.509 0.000 2.575 52 K HA 0.704 5.023 4.320 -0.001 0.000 0.279 52 K C -3.286 173.274 176.600 -0.067 0.000 0.969 52 K CA -1.663 54.483 56.287 -0.234 0.000 0.868 52 K CB 2.286 34.762 32.500 -0.041 0.000 1.457 52 K HN 0.062 nan 8.250 nan 0.000 0.426 53 P HA 0.130 nan 4.420 nan 0.000 0.272 53 P C -0.853 176.473 177.300 0.043 0.000 1.230 53 P CA -0.480 62.716 63.100 0.161 0.000 0.788 53 P CB 0.419 32.197 31.700 0.132 0.000 0.949 54 L N 3.482 124.701 121.223 -0.008 0.000 2.326 54 L HA 0.392 4.731 4.340 -0.001 0.000 0.278 54 L C -1.789 175.054 176.870 -0.046 0.000 1.092 54 L CA -1.698 53.118 54.840 -0.040 0.000 0.810 54 L CB -0.346 41.659 42.059 -0.090 0.000 1.153 54 L HN 0.304 nan 8.230 nan 0.000 0.439 55 P HA 0.059 nan 4.420 nan 0.000 0.269 55 P C -0.269 177.001 177.300 -0.051 0.000 1.215 55 P CA 0.035 63.117 63.100 -0.030 0.000 0.780 55 P CB 0.413 32.099 31.700 -0.023 0.000 0.898 56 N N -0.482 118.192 118.700 -0.043 0.000 2.818 56 N HA -0.166 4.573 4.740 -0.001 0.000 0.250 56 N C -0.108 175.361 175.510 -0.069 0.000 1.108 56 N CA 1.186 54.207 53.050 -0.049 0.000 0.745 56 N CB -0.982 37.475 38.487 -0.051 0.000 1.104 56 N HN 0.712 nan 8.380 nan 0.000 0.557 57 R N -1.618 118.837 120.500 -0.074 0.000 2.733 57 R HA 0.459 4.798 4.340 -0.001 0.000 0.272 57 R C -0.880 175.377 176.300 -0.072 0.000 1.029 57 R CA -0.984 55.065 56.100 -0.085 0.000 0.888 57 R CB 1.477 31.692 30.300 -0.142 0.000 1.251 57 R HN 0.107 nan 8.270 nan 0.000 0.464 58 R N 1.455 121.919 120.500 -0.060 0.000 2.308 58 R HA 0.256 4.595 4.340 -0.001 0.000 0.305 58 R C -0.933 175.324 176.300 -0.073 0.000 1.053 58 R CA -0.261 55.811 56.100 -0.047 0.000 0.957 58 R CB 0.693 30.978 30.300 -0.024 0.000 1.022 58 R HN 0.610 nan 8.270 nan 0.000 0.461 59 N N 3.838 122.498 118.700 -0.068 0.000 2.444 59 N HA 0.214 4.953 4.740 -0.001 0.000 0.262 59 N C -1.323 174.132 175.510 -0.091 0.000 0.974 59 N CA -0.439 52.557 53.050 -0.090 0.000 0.933 59 N CB 2.255 40.705 38.487 -0.062 0.000 1.137 59 N HN 0.218 nan 8.380 nan 0.000 0.498 60 V N 2.650 122.507 119.914 -0.095 0.000 2.495 60 V HA 0.423 4.543 4.120 -0.001 0.000 0.298 60 V C 0.097 176.112 176.094 -0.132 0.000 1.031 60 V CA -0.729 61.514 62.300 -0.094 0.000 0.871 60 V CB 2.073 33.864 31.823 -0.054 0.000 0.988 60 V HN 0.272 nan 8.190 nan 0.000 0.432 61 V N 5.508 125.307 119.914 -0.192 0.000 2.555 61 V HA 0.532 4.651 4.120 -0.001 0.000 0.302 61 V C -0.526 175.421 176.094 -0.245 0.000 1.038 61 V CA -0.692 61.445 62.300 -0.273 0.000 0.887 61 V CB 1.879 33.389 31.823 -0.523 0.000 0.991 61 V HN 0.695 nan 8.190 nan 0.000 0.434 62 L N 4.274 125.367 121.223 -0.218 0.000 2.296 62 L HA 0.913 5.252 4.340 -0.001 0.000 0.286 62 L C -0.283 176.454 176.870 -0.222 0.000 1.023 62 L CA 0.706 55.443 54.840 -0.171 0.000 0.812 62 L CB 1.746 43.741 42.059 -0.107 0.000 1.223 62 L HN 0.860 nan 8.230 nan 0.000 0.421 63 T N 2.464 116.899 114.554 -0.199 0.000 2.886 63 T HA 0.346 4.695 4.350 -0.001 0.000 0.330 63 T C -0.185 174.455 174.700 -0.100 0.000 1.488 63 T CA -0.598 61.379 62.100 -0.205 0.000 1.054 63 T CB 1.127 69.759 68.868 -0.393 0.000 1.348 63 T HN 0.651 nan 8.240 nan 0.000 0.489 64 N N 1.896 120.560 118.700 -0.060 0.000 2.270 64 N HA 0.128 4.867 4.740 -0.001 0.000 0.198 64 N C -0.164 175.352 175.510 0.011 0.000 1.117 64 N CA 0.123 53.161 53.050 -0.020 0.000 0.845 64 N CB 0.493 38.972 38.487 -0.013 0.000 0.980 64 N HN 0.598 nan 8.380 nan 0.000 0.486 65 Q N 0.271 120.086 119.800 0.026 0.000 2.344 65 Q HA 0.310 4.650 4.340 -0.001 0.000 0.253 65 Q C 0.854 176.927 176.000 0.121 0.000 1.050 65 Q CA -0.377 55.480 55.803 0.090 0.000 0.912 65 Q CB 1.137 29.972 28.738 0.161 0.000 1.258 65 Q HN 0.159 nan 8.270 nan 0.000 0.443 66 A N 2.403 125.275 122.820 0.086 0.000 1.972 66 A HA -0.172 4.147 4.320 -0.001 0.000 0.219 66 A C 1.908 179.553 177.584 0.101 0.000 1.169 66 A CA 1.891 53.974 52.037 0.077 0.000 0.635 66 A CB -0.145 18.884 19.000 0.047 0.000 0.810 66 A HN 0.710 nan 8.150 nan 0.000 0.446 67 S N -1.714 114.055 115.700 0.115 0.000 2.605 67 S HA 0.228 4.697 4.470 -0.001 0.000 0.217 67 S C 0.251 174.959 174.600 0.180 0.000 0.958 67 S CA -0.583 57.684 58.200 0.112 0.000 0.919 67 S CB -0.685 62.563 63.200 0.080 0.000 0.780 67 S HN 0.317 nan 8.310 nan 0.000 0.507 68 F N 5.377 125.380 119.950 0.088 0.000 2.578 68 F HA 0.260 4.787 4.527 -0.001 0.000 0.376 68 F C 0.640 176.526 175.800 0.144 0.000 1.085 68 F CA 0.148 58.200 58.000 0.087 0.000 1.260 68 F CB 0.334 39.348 39.000 0.023 0.000 1.095 68 F HN 0.471 nan 8.300 nan 0.000 0.573 69 H N 4.856 123.536 119.070 -0.649 0.000 3.085 69 H HA 0.363 4.918 4.556 -0.001 0.000 0.356 69 H C -1.938 173.140 175.328 -0.417 0.000 1.178 69 H CA -0.932 54.913 56.048 -0.339 0.000 1.214 69 H CB 1.413 31.074 29.762 -0.170 0.000 1.881 69 H HN 0.761 nan 8.280 nan 0.000 0.538 70 H N 1.863 120.724 119.070 -0.349 0.000 3.046 70 H HA 0.168 4.723 4.556 -0.002 0.000 0.363 70 H C -1.134 174.155 175.328 -0.065 0.000 1.203 70 H CA -0.488 55.397 56.048 -0.272 0.000 1.169 70 H CB 2.258 31.907 29.762 -0.189 0.000 1.851 70 H HN 0.736 nan 8.280 nan 0.000 0.546 71 E N 1.301 121.454 120.200 -0.078 0.000 2.351 71 E HA 0.346 4.695 4.350 -0.001 0.000 0.266 71 E C 1.121 177.854 176.600 0.222 0.000 1.031 71 E CA 1.008 57.440 56.400 0.054 0.000 0.911 71 E CB 0.104 29.772 29.700 -0.054 0.000 0.986 71 E HN 0.843 nan 8.360 nan 0.000 0.446 72 G N 1.655 110.529 108.800 0.123 0.000 2.136 72 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.242 72 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.242 72 G C -0.121 174.823 174.900 0.073 0.000 0.989 72 G CA 0.052 45.209 45.100 0.095 0.000 0.682 72 G HN 0.423 nan 8.290 nan 0.000 0.522 73 V N 0.984 120.935 119.914 0.063 0.000 2.531 73 V HA 0.494 4.613 4.120 -0.001 0.000 0.301 73 V C -0.567 175.523 176.094 -0.006 0.000 1.034 73 V CA -1.131 61.153 62.300 -0.027 0.000 0.865 73 V CB 1.912 33.648 31.823 -0.144 0.000 0.995 73 V HN 0.240 nan 8.190 nan 0.000 0.424 74 D N 2.823 123.207 120.400 -0.026 0.000 2.264 74 D HA 0.524 5.164 4.640 -0.001 0.000 0.249 74 D C -0.440 175.847 176.300 -0.022 0.000 1.070 74 D CA -0.068 53.927 54.000 -0.009 0.000 0.912 74 D CB 2.324 43.117 40.800 -0.013 0.000 1.193 74 D HN 0.228 nan 8.370 nan 0.000 0.427 75 V N 2.464 122.383 119.914 0.008 0.000 2.540 75 V HA 0.486 4.605 4.120 -0.001 0.000 0.302 75 V C 0.280 176.366 176.094 -0.014 0.000 1.035 75 V CA -0.757 61.545 62.300 0.003 0.000 0.873 75 V CB 1.549 33.436 31.823 0.107 0.000 0.992 75 V HN 0.406 nan 8.190 nan 0.000 0.428 76 I N 1.203 121.746 120.570 -0.046 0.000 2.957 76 I HA 0.686 4.856 4.170 -0.001 0.000 0.310 76 I C 0.025 176.114 176.117 -0.046 0.000 1.063 76 I CA -0.675 60.605 61.300 -0.034 0.000 1.033 76 I CB 2.523 40.503 38.000 -0.032 0.000 1.230 76 I HN 0.423 nan 8.210 nan 0.000 0.447 77 N N 1.421 120.104 118.700 -0.029 0.000 2.118 77 N HA 0.128 4.868 4.740 -0.001 0.000 0.226 77 N C -0.511 174.984 175.510 -0.024 0.000 1.305 77 N CA 0.132 53.164 53.050 -0.029 0.000 0.890 77 N CB 1.137 39.618 38.487 -0.011 0.000 1.118 77 N HN 0.835 nan 8.380 nan 0.000 0.511 78 S N -0.986 114.701 115.700 -0.021 0.000 2.596 78 S HA 0.433 4.902 4.470 -0.001 0.000 0.270 78 S C 0.618 175.210 174.600 -0.013 0.000 1.155 78 S CA -0.728 57.463 58.200 -0.015 0.000 0.827 78 S CB 1.002 64.197 63.200 -0.007 0.000 1.130 78 S HN -0.043 nan 8.310 nan 0.000 0.467 79 L N 0.668 121.886 121.223 -0.008 0.000 2.201 79 L HA -0.006 4.333 4.340 -0.001 0.000 0.212 79 L C 1.643 178.515 176.870 0.004 0.000 1.105 79 L CA 1.057 55.897 54.840 -0.002 0.000 0.775 79 L CB -0.616 41.446 42.059 0.004 0.000 0.913 79 L HN 0.671 nan 8.230 nan 0.000 0.440 80 D N 0.476 120.878 120.400 0.003 0.000 2.182 80 D HA -0.179 4.460 4.640 -0.001 0.000 0.201 80 D C 2.004 178.307 176.300 0.004 0.000 0.986 80 D CA 1.060 55.063 54.000 0.005 0.000 0.847 80 D CB -0.021 40.782 40.800 0.004 0.000 0.942 80 D HN 0.428 nan 8.370 nan 0.000 0.467 81 E N -0.064 120.136 120.200 0.001 0.000 2.338 81 E HA -0.076 4.273 4.350 -0.001 0.000 0.197 81 E C 2.135 178.737 176.600 0.003 0.000 1.007 81 E CA 0.120 56.520 56.400 0.001 0.000 0.849 81 E CB 0.070 29.767 29.700 -0.004 0.000 0.774 81 E HN 0.370 nan 8.360 nan 0.000 0.506 82 I N 1.573 122.147 120.570 0.006 0.000 2.179 82 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 82 I C 2.154 178.281 176.117 0.017 0.000 1.088 82 I CA 1.271 62.580 61.300 0.013 0.000 1.357 82 I CB -0.243 37.769 38.000 0.021 0.000 1.051 82 I HN 0.014 nan 8.210 nan 0.000 0.409 83 K N 0.604 121.013 120.400 0.016 0.000 2.173 83 K HA -0.209 4.111 4.320 -0.001 0.000 0.207 83 K C 1.608 178.215 176.600 0.012 0.000 1.046 83 K CA 1.231 57.526 56.287 0.014 0.000 0.929 83 K CB -0.219 32.288 32.500 0.012 0.000 0.720 83 K HN 0.361 nan 8.250 nan 0.000 0.453 84 E N 0.602 120.807 120.200 0.010 0.000 2.502 84 E HA 0.038 4.387 4.350 -0.001 0.000 0.194 84 E C 0.493 177.099 176.600 0.009 0.000 1.062 84 E CA 0.290 56.695 56.400 0.008 0.000 0.867 84 E CB 0.017 29.720 29.700 0.006 0.000 0.888 84 E HN 0.315 nan 8.360 nan 0.000 0.510 85 L N 1.648 122.878 121.223 0.013 0.000 2.350 85 L HA 0.137 4.476 4.340 -0.001 0.000 0.275 85 L C 0.831 177.713 176.870 0.019 0.000 1.099 85 L CA -0.481 54.368 54.840 0.015 0.000 0.808 85 L CB 1.071 43.141 42.059 0.018 0.000 1.149 85 L HN -0.070 nan 8.230 nan 0.000 0.442 86 S N 1.344 117.056 115.700 0.020 0.000 2.654 86 S HA 0.876 5.346 4.470 -0.001 0.000 0.283 86 S C 0.230 174.851 174.600 0.035 0.000 1.180 86 S CA 0.084 58.297 58.200 0.022 0.000 1.021 86 S CB 1.808 65.019 63.200 0.017 0.000 1.018 86 S HN 1.152 nan 8.310 nan 0.000 0.532 87 G N 1.085 109.907 108.800 0.036 0.000 2.584 87 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.229 87 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.229 87 G C -0.479 174.476 174.900 0.092 0.000 1.320 87 G CA -0.087 45.048 45.100 0.059 0.000 0.891 87 G HN 1.326 nan 8.290 nan 0.000 0.573 88 H N -0.398 118.672 119.070 -0.000 0.000 2.723 88 H HA 0.510 5.065 4.556 -0.001 0.000 0.294 88 H C -0.016 175.282 175.328 -0.051 0.000 1.079 88 H CA -0.514 55.501 56.048 -0.055 0.000 1.411 88 H CB 0.533 30.281 29.762 -0.024 0.000 1.439 88 H HN 0.419 nan 8.280 nan 0.000 0.474 89 V N 7.009 126.994 119.914 0.120 0.000 2.435 89 V HA 0.205 4.324 4.120 -0.001 0.000 0.290 89 V C -0.558 175.487 176.094 -0.082 0.000 1.030 89 V CA -0.539 61.792 62.300 0.053 0.000 0.881 89 V CB 1.194 33.053 31.823 0.060 0.000 0.983 89 V HN 0.609 nan 8.190 nan 0.000 0.445 90 F N 4.330 124.304 119.950 0.040 0.000 2.426 90 F HA 0.528 5.054 4.527 -0.001 0.000 0.348 90 F C 0.242 176.134 175.800 0.154 0.000 1.124 90 F CA -0.810 57.250 58.000 0.099 0.000 1.008 90 F CB 1.459 40.486 39.000 0.044 0.000 1.139 90 F HN 0.216 nan 8.300 nan 0.000 0.452 91 I N 4.568 125.344 120.570 0.344 0.000 2.436 91 I HA -0.072 4.097 4.170 -0.001 0.000 0.289 91 I C 0.395 176.760 176.117 0.412 0.000 1.083 91 I CA 0.392 61.870 61.300 0.296 0.000 1.372 91 I CB -0.111 38.046 38.000 0.261 0.000 1.408 91 I HN 0.651 nan 8.210 nan 0.000 0.516 92 F N 4.693 124.692 119.950 0.083 0.000 2.682 92 F HA 0.462 4.988 4.527 -0.002 0.000 0.308 92 F C 1.059 176.831 175.800 -0.047 0.000 1.093 92 F CA 0.290 58.343 58.000 0.087 0.000 1.244 92 F CB 0.454 39.482 39.000 0.046 0.000 1.052 92 F HN 0.660 nan 8.300 nan 0.000 0.573 93 G N -0.093 108.498 108.800 -0.348 0.000 2.462 93 G HA2 0.250 4.209 3.960 -0.001 0.000 0.685 93 G HA3 0.250 4.209 3.960 -0.001 0.000 0.685 93 G C 0.036 174.707 174.900 -0.380 0.000 1.295 93 G CA -0.650 43.977 45.100 -0.789 0.000 0.941 93 G HN 0.553 nan 8.290 nan 0.000 0.554 94 G N -1.630 106.984 108.800 -0.310 0.000 2.945 94 G HA2 0.518 4.478 3.960 -0.001 0.000 0.156 94 G HA3 0.518 4.478 3.960 -0.001 0.000 0.156 94 G C 1.109 175.841 174.900 -0.280 0.000 1.375 94 G CA 1.072 46.006 45.100 -0.277 0.000 1.039 94 G HN 1.017 nan 8.290 nan 0.000 0.586 95 Q N -0.630 119.123 119.800 -0.078 0.000 2.096 95 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 95 Q C 2.565 178.486 176.000 -0.131 0.000 0.982 95 Q CA 2.781 58.536 55.803 -0.080 0.000 0.850 95 Q CB -0.590 27.998 28.738 -0.251 0.000 0.901 95 Q HN 0.648 nan 8.270 nan 0.000 0.422 96 T N -0.733 113.742 114.554 -0.130 0.000 2.788 96 T HA -0.177 4.172 4.350 -0.001 0.000 0.268 96 T C 1.778 176.426 174.700 -0.088 0.000 1.044 96 T CA 1.209 63.250 62.100 -0.097 0.000 1.139 96 T CB -0.299 68.523 68.868 -0.077 0.000 0.867 96 T HN 0.262 nan 8.240 nan 0.000 0.454 97 L N -0.073 121.067 121.223 -0.139 0.000 2.095 97 L HA 0.227 4.566 4.340 -0.001 0.000 0.204 97 L C 2.387 179.224 176.870 -0.055 0.000 1.080 97 L CA 1.279 56.043 54.840 -0.127 0.000 0.759 97 L CB -0.934 41.005 42.059 -0.201 0.000 0.914 97 L HN 0.358 nan 8.230 nan 0.000 0.439 98 Y N 0.133 120.423 120.300 -0.016 0.000 2.165 98 Y HA -0.268 4.281 4.550 -0.001 0.000 0.286 98 Y C 2.532 178.349 175.900 -0.137 0.000 1.155 98 Y CA 1.394 59.465 58.100 -0.048 0.000 1.164 98 Y CB -0.236 38.191 38.460 -0.056 0.000 0.978 98 Y HN 0.303 nan 8.280 nan 0.000 0.513 99 E N 0.155 120.358 120.200 0.005 0.000 2.085 99 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 99 E C 2.409 179.016 176.600 0.012 0.000 0.994 99 E CA 0.994 57.378 56.400 -0.028 0.000 0.801 99 E CB -0.275 29.401 29.700 -0.041 0.000 0.743 99 E HN 0.499 nan 8.360 nan 0.000 0.453 100 A N 0.568 123.397 122.820 0.015 0.000 1.969 100 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 100 A C 1.995 179.607 177.584 0.047 0.000 1.169 100 A CA 1.132 53.183 52.037 0.023 0.000 0.635 100 A CB 0.015 19.019 19.000 0.007 0.000 0.810 100 A HN 0.109 nan 8.150 nan 0.000 0.445 101 M N -1.469 118.174 119.600 0.072 0.000 2.367 101 M HA 0.301 4.781 4.480 -0.001 0.000 0.256 101 M C 1.815 178.199 176.300 0.141 0.000 1.091 101 M CA 0.175 55.537 55.300 0.104 0.000 1.049 101 M CB -0.610 32.064 32.600 0.122 0.000 1.406 101 M HN 0.508 nan 8.290 nan 0.000 0.498 102 I N 1.246 121.893 120.570 0.129 0.000 2.335 102 I HA -0.279 3.890 4.170 -0.001 0.000 0.251 102 I C 1.055 177.327 176.117 0.257 0.000 1.129 102 I CA 1.551 62.955 61.300 0.174 0.000 1.402 102 I CB 0.086 38.115 38.000 0.049 0.000 1.069 102 I HN 0.153 nan 8.210 nan 0.000 0.424 103 D N 0.276 120.775 120.400 0.166 0.000 2.349 103 D HA -0.053 4.586 4.640 -0.001 0.000 0.224 103 D C 1.605 177.965 176.300 0.100 0.000 1.029 103 D CA 0.440 54.519 54.000 0.132 0.000 0.879 103 D CB 0.238 41.086 40.800 0.080 0.000 0.906 103 D HN 0.544 nan 8.370 nan 0.000 0.528 104 Q N -0.090 119.785 119.800 0.125 0.000 2.431 104 Q HA 0.091 4.430 4.340 -0.001 0.000 0.244 104 Q C 1.353 177.423 176.000 0.117 0.000 0.880 104 Q CA 0.133 55.992 55.803 0.093 0.000 0.954 104 Q CB 0.233 29.017 28.738 0.077 0.000 1.105 104 Q HN 0.236 nan 8.270 nan 0.000 0.558 105 V N 0.495 120.520 119.914 0.186 0.000 3.096 105 V HA 0.099 4.218 4.120 -0.001 0.000 0.306 105 V C 0.786 177.008 176.094 0.214 0.000 1.088 105 V CA -0.049 62.369 62.300 0.197 0.000 1.129 105 V CB 0.717 32.675 31.823 0.226 0.000 1.014 105 V HN 0.004 nan 8.190 nan 0.000 0.486 106 D N 1.538 122.032 120.400 0.157 0.000 2.213 106 D HA 0.077 4.716 4.640 -0.001 0.000 0.205 106 D C 0.305 176.744 176.300 0.232 0.000 0.961 106 D CA 1.626 55.703 54.000 0.128 0.000 0.853 106 D CB 0.137 40.968 40.800 0.053 0.000 0.967 106 D HN 1.018 nan 8.370 nan 0.000 0.496 107 D N -1.124 119.430 120.400 0.257 0.000 2.692 107 D HA 0.295 4.935 4.640 -0.001 0.000 0.290 107 D C -0.961 175.372 176.300 0.055 0.000 1.281 107 D CA -0.612 53.528 54.000 0.234 0.000 0.804 107 D CB 1.016 41.899 40.800 0.138 0.000 1.331 107 D HN -0.200 nan 8.370 nan 0.000 0.432 108 M N 0.070 119.589 119.600 -0.135 0.000 2.378 108 M HA 0.348 4.827 4.480 -0.001 0.000 0.289 108 M C -1.682 174.463 176.300 -0.258 0.000 1.136 108 M CA -0.651 54.517 55.300 -0.220 0.000 0.917 108 M CB 2.810 35.109 32.600 -0.501 0.000 1.669 108 M HN 0.337 nan 8.290 nan 0.000 0.461 109 Y N 3.495 123.802 120.300 0.011 0.000 2.478 109 Y HA 0.556 5.105 4.550 -0.001 0.000 0.329 109 Y C -0.278 175.607 175.900 -0.024 0.000 0.967 109 Y CA -0.399 57.726 58.100 0.042 0.000 1.255 109 Y CB 0.847 39.357 38.460 0.084 0.000 1.103 109 Y HN 0.498 nan 8.280 nan 0.000 0.497 110 I N 3.059 123.635 120.570 0.010 0.000 2.377 110 I HA 0.291 4.460 4.170 -0.001 0.000 0.293 110 I C -0.211 175.850 176.117 -0.093 0.000 0.987 110 I CA -0.610 60.582 61.300 -0.180 0.000 1.185 110 I CB 1.759 39.529 38.000 -0.384 0.000 1.341 110 I HN 0.442 nan 8.210 nan 0.000 0.455 111 T N 5.822 120.284 114.554 -0.153 0.000 2.762 111 T HA 0.280 4.629 4.350 -0.001 0.000 0.303 111 T C 0.002 174.423 174.700 -0.466 0.000 0.977 111 T CA -0.390 61.564 62.100 -0.244 0.000 0.961 111 T CB 0.702 69.479 68.868 -0.151 0.000 0.944 111 T HN 0.189 nan 8.240 nan 0.000 0.481 112 V N 6.053 125.686 119.914 -0.469 0.000 2.408 112 V HA 0.318 4.437 4.120 -0.001 0.000 0.267 112 V C 0.416 176.268 176.094 -0.403 0.000 1.047 112 V CA -0.607 61.386 62.300 -0.511 0.000 0.937 112 V CB 0.286 31.909 31.823 -0.334 0.000 0.999 112 V HN 0.790 nan 8.190 nan 0.000 0.472 113 I N 3.894 124.195 120.570 -0.448 0.000 2.342 113 I HA 0.241 4.410 4.170 -0.001 0.000 0.291 113 I C 0.239 176.234 176.117 -0.203 0.000 1.010 113 I CA -0.292 60.755 61.300 -0.421 0.000 1.308 113 I CB 1.261 38.766 38.000 -0.825 0.000 1.400 113 I HN 0.503 nan 8.210 nan 0.000 0.488 114 D N 6.244 126.566 120.400 -0.130 0.000 2.517 114 D HA 0.431 5.071 4.640 -0.001 0.000 0.220 114 D C -0.008 176.282 176.300 -0.018 0.000 1.158 114 D CA 0.290 54.251 54.000 -0.066 0.000 0.992 114 D CB 0.203 40.960 40.800 -0.072 0.000 1.058 114 D HN 0.762 nan 8.370 nan 0.000 0.516 115 G N 1.206 110.022 108.800 0.026 0.000 2.576 115 G HA2 0.471 4.430 3.960 -0.001 0.000 0.290 115 G HA3 0.471 4.430 3.960 -0.001 0.000 0.290 115 G C -1.326 173.601 174.900 0.044 0.000 1.442 115 G CA -0.869 44.248 45.100 0.029 0.000 0.792 115 G HN 0.130 nan 8.290 nan 0.000 0.491 116 K N 0.470 120.776 120.400 -0.157 0.000 2.640 116 K HA 0.460 4.779 4.320 -0.001 0.000 0.245 116 K C -1.713 174.792 176.600 -0.159 0.000 0.962 116 K CA -0.337 55.933 56.287 -0.028 0.000 0.896 116 K CB 1.640 34.106 32.500 -0.057 0.000 1.147 116 K HN 0.280 nan 8.250 nan 0.000 0.445 117 F N 1.234 121.255 119.950 0.118 0.000 2.495 117 F HA 0.337 4.863 4.527 -0.002 0.000 0.327 117 F C 0.691 176.523 175.800 0.055 0.000 1.103 117 F CA -0.819 57.249 58.000 0.115 0.000 0.949 117 F CB 1.736 40.895 39.000 0.265 0.000 1.142 117 F HN 0.224 nan 8.300 nan 0.000 0.457 118 Q N 1.018 120.874 119.800 0.094 0.000 2.394 118 Q HA 0.599 4.938 4.340 -0.001 0.000 0.248 118 Q C 0.103 176.053 176.000 -0.083 0.000 0.992 118 Q CA -0.268 55.513 55.803 -0.037 0.000 0.888 118 Q CB 1.439 30.071 28.738 -0.176 0.000 1.257 118 Q HN 0.926 nan 8.270 nan 0.000 0.462 119 G N 0.394 109.203 108.800 0.015 0.000 2.690 119 G HA2 0.353 4.312 3.960 -0.001 0.000 0.291 119 G HA3 0.353 4.312 3.960 -0.001 0.000 0.291 119 G C -1.044 174.026 174.900 0.284 0.000 1.403 119 G CA -0.708 44.499 45.100 0.179 0.000 0.864 119 G HN 0.721 nan 8.290 nan 0.000 0.480 120 D N -1.684 118.934 120.400 0.363 0.000 2.469 120 D HA 0.195 4.834 4.640 -0.001 0.000 0.215 120 D C 0.745 177.174 176.300 0.214 0.000 1.154 120 D CA 0.262 54.421 54.000 0.265 0.000 0.832 120 D CB 0.502 41.432 40.800 0.217 0.000 1.008 120 D HN 0.531 nan 8.370 nan 0.000 0.506 121 T N -1.600 113.084 114.554 0.217 0.000 2.883 121 T HA 0.684 5.033 4.350 -0.001 0.000 0.301 121 T C -0.613 174.243 174.700 0.260 0.000 1.158 121 T CA -1.069 61.133 62.100 0.171 0.000 1.007 121 T CB 1.708 70.610 68.868 0.057 0.000 1.186 121 T HN 0.146 nan 8.240 nan 0.000 0.499 122 F N -0.489 119.548 119.950 0.145 0.000 2.629 122 F HA 0.877 5.403 4.527 -0.001 0.000 0.316 122 F C -1.401 174.519 175.800 0.199 0.000 1.081 122 F CA -2.173 55.922 58.000 0.157 0.000 0.954 122 F CB 1.133 40.192 39.000 0.098 0.000 1.337 122 F HN 0.627 nan 8.300 nan 0.000 0.474 123 F N 3.108 123.168 119.950 0.184 0.000 2.404 123 F HA 0.714 5.240 4.527 -0.001 0.000 0.339 123 F C -2.471 173.482 175.800 0.255 0.000 1.105 123 F CA -2.944 55.083 58.000 0.044 0.000 1.087 123 F CB 1.245 40.198 39.000 -0.078 0.000 1.143 123 F HN 0.255 nan 8.300 nan 0.000 0.491 124 P HA 0.159 nan 4.420 nan 0.000 0.270 124 P C -2.681 174.649 177.300 0.050 0.000 1.223 124 P CA -1.001 62.088 63.100 -0.018 0.000 0.785 124 P CB -0.191 31.397 31.700 -0.188 0.000 0.923 125 P HA 0.069 nan 4.420 nan 0.000 0.266 125 P C -1.096 176.320 177.300 0.193 0.000 1.195 125 P CA 0.530 63.671 63.100 0.068 0.000 0.768 125 P CB -0.137 31.580 31.700 0.029 0.000 0.838 126 Y N -1.149 119.200 120.300 0.083 0.000 2.524 126 Y HA 0.793 5.342 4.550 -0.001 0.000 0.347 126 Y C -0.264 175.722 175.900 0.145 0.000 1.005 126 Y CA -1.228 56.955 58.100 0.138 0.000 1.025 126 Y CB 0.939 39.393 38.460 -0.009 0.000 1.275 126 Y HN 0.431 nan 8.280 nan 0.000 0.460 127 T N -1.670 113.105 114.554 0.369 0.000 2.916 127 T HA 0.447 4.796 4.350 -0.001 0.000 0.292 127 T C -0.098 174.763 174.700 0.268 0.000 1.064 127 T CA -0.644 61.593 62.100 0.229 0.000 1.011 127 T CB 1.102 70.106 68.868 0.227 0.000 1.152 127 T HN 0.580 nan 8.240 nan 0.000 0.510 128 F N 1.228 121.285 119.950 0.177 0.000 2.234 128 F HA 0.021 4.547 4.527 -0.001 0.000 0.299 128 F C 2.737 178.615 175.800 0.130 0.000 1.087 128 F CA 1.455 59.552 58.000 0.161 0.000 1.340 128 F CB 0.028 39.082 39.000 0.091 0.000 1.031 128 F HN 0.763 nan 8.300 nan 0.000 0.500 129 E N -0.531 119.827 120.200 0.264 0.000 2.358 129 E HA -0.132 4.217 4.350 -0.001 0.000 0.195 129 E C 0.740 177.357 176.600 0.029 0.000 1.010 129 E CA 1.125 57.606 56.400 0.134 0.000 0.856 129 E CB -0.381 29.377 29.700 0.096 0.000 0.795 129 E HN 0.341 nan 8.360 nan 0.000 0.504 130 D N -0.284 120.113 120.400 -0.006 0.000 2.301 130 D HA 0.073 4.712 4.640 -0.001 0.000 0.206 130 D C -0.352 175.590 176.300 -0.597 0.000 0.979 130 D CA 0.515 54.308 54.000 -0.344 0.000 0.874 130 D CB 0.156 40.696 40.800 -0.434 0.000 0.968 130 D HN 0.159 nan 8.370 nan 0.000 0.510 131 W N 1.093 122.422 121.300 0.048 0.000 2.915 131 W HA 0.359 5.018 4.660 -0.001 0.000 0.337 131 W C -0.137 176.385 176.519 0.005 0.000 1.102 131 W CA -0.974 56.382 57.345 0.018 0.000 1.224 131 W CB 1.522 30.996 29.460 0.024 0.000 1.416 131 W HN -0.345 nan 8.180 nan 0.000 0.503 132 E N 1.416 121.748 120.200 0.219 0.000 2.207 132 E HA 0.617 4.966 4.350 -0.001 0.000 0.270 132 E C -1.494 175.159 176.600 0.089 0.000 0.927 132 E CA -0.730 55.745 56.400 0.125 0.000 0.799 132 E CB 1.866 31.604 29.700 0.063 0.000 1.172 132 E HN 0.270 nan 8.360 nan 0.000 0.404 133 V N 4.349 124.303 119.914 0.065 0.000 2.385 133 V HA 0.058 4.177 4.120 -0.001 0.000 0.269 133 V C 0.915 176.999 176.094 -0.016 0.000 1.043 133 V CA -0.081 62.236 62.300 0.028 0.000 0.906 133 V CB 0.877 32.733 31.823 0.056 0.000 0.995 133 V HN 0.904 nan 8.190 nan 0.000 0.467 134 E N 4.334 124.470 120.200 -0.107 0.000 2.140 134 E HA 0.017 4.366 4.350 -0.001 0.000 0.191 134 E C 0.749 177.337 176.600 -0.021 0.000 0.973 134 E CA 0.956 57.272 56.400 -0.140 0.000 0.829 134 E CB 0.386 29.823 29.700 -0.438 0.000 0.781 134 E HN 0.815 nan 8.360 nan 0.000 0.466 135 S N -1.682 114.041 115.700 0.038 0.000 2.565 135 S HA 0.627 5.096 4.470 -0.001 0.000 0.269 135 S C -0.982 173.688 174.600 0.117 0.000 1.153 135 S CA -0.500 57.762 58.200 0.103 0.000 0.835 135 S CB 1.498 64.797 63.200 0.164 0.000 1.122 135 S HN 0.059 nan 8.310 nan 0.000 0.462 136 S N 0.648 116.408 115.700 0.100 0.000 2.668 136 S HA 0.719 5.188 4.470 -0.001 0.000 0.277 136 S C -1.040 173.605 174.600 0.074 0.000 1.170 136 S CA -0.099 58.152 58.200 0.085 0.000 0.994 136 S CB 0.553 63.786 63.200 0.055 0.000 1.051 136 S HN 2.054 nan 8.310 nan 0.000 0.484 137 V N 1.546 121.512 119.914 0.087 0.000 3.147 137 V HA 0.777 4.897 4.120 -0.001 0.000 0.306 137 V C -1.210 174.890 176.094 0.011 0.000 1.209 137 V CA -0.989 61.351 62.300 0.066 0.000 1.023 137 V CB 2.056 33.945 31.823 0.109 0.000 1.059 137 V HN 0.712 nan 8.190 nan 0.000 0.435 138 E N 1.863 122.031 120.200 -0.054 0.000 2.216 138 E HA 0.531 4.881 4.350 -0.001 0.000 0.279 138 E C 0.368 176.827 176.600 -0.236 0.000 0.997 138 E CA 0.064 56.342 56.400 -0.203 0.000 0.817 138 E CB 1.758 31.350 29.700 -0.180 0.000 1.096 138 E HN 1.155 nan 8.360 nan 0.000 0.393 139 G N 1.448 109.882 108.800 -0.609 0.000 2.527 139 G HA2 0.165 4.124 3.960 -0.001 0.000 0.248 139 G HA3 0.165 4.124 3.960 -0.001 0.000 0.248 139 G C -0.042 174.643 174.900 -0.357 0.000 1.231 139 G CA -0.292 44.497 45.100 -0.518 0.000 0.838 139 G HN 0.338 nan 8.290 nan 0.000 0.570 140 Q N 0.116 119.873 119.800 -0.072 0.000 2.288 140 Q HA 0.473 4.812 4.340 -0.001 0.000 0.254 140 Q C -0.466 175.541 176.000 0.013 0.000 0.932 140 Q CA -0.150 55.636 55.803 -0.028 0.000 0.902 140 Q CB 0.941 29.694 28.738 0.025 0.000 1.203 140 Q HN 0.393 nan 8.270 nan 0.000 0.415 141 L N 3.416 124.637 121.223 -0.004 0.000 2.334 141 L HA 0.660 4.999 4.340 -0.001 0.000 0.272 141 L C -0.498 176.389 176.870 0.028 0.000 1.020 141 L CA -0.659 54.198 54.840 0.028 0.000 0.812 141 L CB 1.620 43.680 42.059 0.002 0.000 1.264 141 L HN 0.957 nan 8.230 nan 0.000 0.439 142 D N -1.258 119.163 120.400 0.035 0.000 2.992 142 D HA 0.032 4.671 4.640 -0.001 0.000 0.349 142 D C 0.232 176.550 176.300 0.030 0.000 1.393 142 D CA -0.389 53.628 54.000 0.028 0.000 0.887 142 D CB 0.309 41.127 40.800 0.030 0.000 1.447 142 D HN 0.548 nan 8.370 nan 0.000 0.524 143 E N 0.213 120.431 120.200 0.029 0.000 2.118 143 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 143 E C 1.281 177.905 176.600 0.040 0.000 0.992 143 E CA 1.189 57.608 56.400 0.031 0.000 0.804 143 E CB -0.128 29.590 29.700 0.029 0.000 0.741 143 E HN 0.240 nan 8.360 nan 0.000 0.458 144 K N 0.029 120.452 120.400 0.039 0.000 2.323 144 K HA 0.163 4.482 4.320 -0.001 0.000 0.197 144 K C -0.026 176.588 176.600 0.023 0.000 1.043 144 K CA 0.222 56.536 56.287 0.044 0.000 0.997 144 K CB 0.518 33.044 32.500 0.043 0.000 0.807 144 K HN 0.052 nan 8.250 nan 0.000 0.497 145 N N 0.704 119.418 118.700 0.023 0.000 2.706 145 N HA 0.045 4.784 4.740 -0.001 0.000 0.240 145 N C -0.273 175.263 175.510 0.043 0.000 1.039 145 N CA 0.095 53.156 53.050 0.019 0.000 0.888 145 N CB 1.781 40.297 38.487 0.049 0.000 1.128 145 N HN 0.122 nan 8.380 nan 0.000 0.512 146 T N -1.991 112.586 114.554 0.040 0.000 3.023 146 T HA 0.317 4.666 4.350 -0.001 0.000 0.253 146 T C 0.693 175.420 174.700 0.045 0.000 1.038 146 T CA 0.095 62.221 62.100 0.044 0.000 0.962 146 T CB 0.173 69.070 68.868 0.049 0.000 1.018 146 T HN 0.211 nan 8.240 nan 0.000 0.521 147 I N 2.882 123.482 120.570 0.050 0.000 2.336 147 I HA 0.426 4.595 4.170 -0.001 0.000 0.292 147 I C -2.595 173.563 176.117 0.067 0.000 0.991 147 I CA -3.024 58.303 61.300 0.045 0.000 1.227 147 I CB 1.594 39.622 38.000 0.046 0.000 1.366 147 I HN -0.110 nan 8.210 nan 0.000 0.466 148 P HA 0.090 nan 4.420 nan 0.000 0.268 148 P C -1.144 176.110 177.300 -0.077 0.000 1.205 148 P CA 0.359 63.425 63.100 -0.058 0.000 0.771 148 P CB 0.358 32.006 31.700 -0.086 0.000 0.858 149 H N -0.956 117.937 119.070 -0.295 0.000 3.038 149 H HA 0.465 5.020 4.556 -0.001 0.000 0.362 149 H C -1.485 173.520 175.328 -0.538 0.000 1.167 149 H CA -0.791 54.989 56.048 -0.448 0.000 1.197 149 H CB 0.599 30.029 29.762 -0.553 0.000 1.840 149 H HN 0.132 nan 8.280 nan 0.000 0.540 150 T N 3.099 117.363 114.554 -0.483 0.000 2.823 150 T HA 0.392 4.741 4.350 -0.001 0.000 0.279 150 T C -0.507 173.889 174.700 -0.507 0.000 0.998 150 T CA -0.479 61.357 62.100 -0.440 0.000 0.994 150 T CB 0.508 69.239 68.868 -0.229 0.000 0.960 150 T HN 0.293 nan 8.240 nan 0.000 0.448 151 F N 2.927 122.788 119.950 -0.148 0.000 2.391 151 F HA 0.538 5.064 4.527 -0.002 0.000 0.359 151 F C -0.099 175.678 175.800 -0.038 0.000 1.122 151 F CA -1.187 56.721 58.000 -0.154 0.000 1.120 151 F CB 0.739 39.592 39.000 -0.245 0.000 1.142 151 F HN 0.220 nan 8.300 nan 0.000 0.483 152 L N 4.526 125.839 121.223 0.150 0.000 2.313 152 L HA 0.402 4.741 4.340 -0.001 0.000 0.283 152 L C -0.842 176.124 176.870 0.161 0.000 1.013 152 L CA -0.489 54.415 54.840 0.107 0.000 0.816 152 L CB 1.113 43.174 42.059 0.004 0.000 1.236 152 L HN 0.626 nan 8.230 nan 0.000 0.419 153 H N 5.762 124.845 119.070 0.021 0.000 2.638 153 H HA 0.547 5.102 4.556 -0.001 0.000 0.317 153 H C -1.490 173.775 175.328 -0.105 0.000 1.006 153 H CA -0.851 55.139 56.048 -0.097 0.000 1.222 153 H CB 0.961 30.709 29.762 -0.023 0.000 1.419 153 H HN 0.525 nan 8.280 nan 0.000 0.489 154 L N 5.593 126.794 121.223 -0.036 0.000 2.334 154 L HA 0.514 4.853 4.340 -0.001 0.000 0.276 154 L C -0.664 176.244 176.870 0.064 0.000 1.014 154 L CA -1.179 53.642 54.840 -0.031 0.000 0.815 154 L CB 2.054 44.050 42.059 -0.104 0.000 1.268 154 L HN 0.355 nan 8.230 nan 0.000 0.428 155 V N 1.999 122.005 119.914 0.154 0.000 2.604 155 V HA 0.409 4.528 4.120 -0.001 0.000 0.305 155 V C 0.102 176.343 176.094 0.245 0.000 1.043 155 V CA -0.805 61.603 62.300 0.180 0.000 0.888 155 V CB 2.036 33.843 31.823 -0.028 0.000 0.995 155 V HN 0.711 nan 8.190 nan 0.000 0.429 156 R N 3.003 123.559 120.500 0.093 0.000 2.623 156 R HA 0.204 4.543 4.340 -0.001 0.000 0.271 156 R C 0.462 176.633 176.300 -0.216 0.000 1.043 156 R CA -0.085 55.779 56.100 -0.394 0.000 1.083 156 R CB 0.486 30.514 30.300 -0.454 0.000 0.974 156 R HN 0.670 nan 8.270 nan 0.000 0.436 157 R N 0.000 120.342 120.500 -0.263 0.000 2.786 157 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 157 R CA 0.000 56.018 56.100 -0.137 0.000 0.921 157 R CB 0.000 30.227 30.300 -0.121 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535