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 2a2l_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLMNKSQQVQ TITLAAAQQM AAAVEKKATE INVAVVFSVV DRGGNTLLIQ DATA SEQUENCE RMDEAFVSSC DISLNKAWSA CSLKQGTHEI TSAVQPGQSL YGLQLTNQQR DATA SEQUENCE IIIFGGGLPV IFNEQVIGAV GVSGGTVEQD QLLAQCALDC FSALE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 L N 4.736 125.957 121.223 -0.002 0.000 2.525 3 L HA 0.297 4.637 4.340 0.000 0.000 0.278 3 L C 0.230 177.099 176.870 -0.002 0.000 1.218 3 L CA 0.551 55.390 54.840 -0.002 0.000 0.878 3 L CB 0.471 42.529 42.059 -0.001 0.000 1.127 3 L HN 0.802 nan 8.230 nan 0.000 0.492 4 M N 3.281 122.880 119.600 -0.001 0.000 2.528 4 M HA 0.451 4.931 4.480 0.000 0.000 0.321 4 M C -0.825 175.475 176.300 -0.001 0.000 1.153 4 M CA -0.533 54.766 55.300 -0.002 0.000 0.951 4 M CB 1.621 34.220 32.600 -0.001 0.000 1.705 4 M HN 0.266 nan 8.290 nan 0.000 0.451 5 N N 2.416 121.115 118.700 -0.001 0.000 2.426 5 N HA 0.220 4.960 4.740 0.000 0.000 0.257 5 N C 0.006 175.515 175.510 -0.000 0.000 1.002 5 N CA -0.296 52.753 53.050 -0.001 0.000 0.942 5 N CB 1.545 40.031 38.487 -0.001 0.000 1.112 5 N HN 0.889 nan 8.380 nan 0.000 0.499 6 K N 0.071 120.471 120.400 0.000 0.000 2.365 6 K HA 0.042 4.362 4.320 0.000 0.000 0.197 6 K C 0.410 177.011 176.600 0.002 0.000 1.042 6 K CA 0.233 56.521 56.287 0.001 0.000 0.987 6 K CB 0.175 32.676 32.500 0.001 0.000 0.779 6 K HN 0.382 nan 8.250 nan 0.000 0.484 7 S N -0.306 115.395 115.700 0.002 0.000 2.651 7 S HA 0.378 4.848 4.470 0.000 0.000 0.279 7 S C -1.343 173.258 174.600 0.002 0.000 1.148 7 S CA -0.951 57.251 58.200 0.003 0.000 0.837 7 S CB 2.137 65.339 63.200 0.004 0.000 1.138 7 S HN 0.186 nan 8.310 nan 0.000 0.478 8 Q N 0.584 120.386 119.800 0.003 0.000 2.304 8 Q HA 0.371 4.711 4.340 0.000 0.000 0.270 8 Q C -1.378 174.625 176.000 0.006 0.000 1.035 8 Q CA -0.345 55.460 55.803 0.002 0.000 0.781 8 Q CB 2.398 31.137 28.738 0.000 0.000 1.261 8 Q HN 0.735 nan 8.270 nan 0.000 0.444 9 Q N 2.750 122.553 119.800 0.006 0.000 2.323 9 Q HA 0.325 4.665 4.340 0.000 0.000 0.257 9 Q C -0.608 175.400 176.000 0.013 0.000 1.022 9 Q CA -0.345 55.465 55.803 0.011 0.000 0.919 9 Q CB 0.640 29.385 28.738 0.012 0.000 1.220 9 Q HN 0.534 nan 8.270 nan 0.000 0.427 10 V N 1.043 120.969 119.914 0.020 0.000 3.166 10 V HA 0.641 4.761 4.120 0.000 0.000 0.317 10 V C -0.917 175.205 176.094 0.047 0.000 1.136 10 V CA -1.057 61.259 62.300 0.026 0.000 1.035 10 V CB 2.002 33.836 31.823 0.018 0.000 1.110 10 V HN 0.709 nan 8.190 nan 0.000 0.450 11 Q N 0.274 120.114 119.800 0.065 0.000 2.337 11 Q HA 0.696 5.036 4.340 0.000 0.000 0.266 11 Q C -0.673 175.381 176.000 0.091 0.000 1.023 11 Q CA -0.043 55.826 55.803 0.109 0.000 0.829 11 Q CB 2.068 30.918 28.738 0.187 0.000 1.306 11 Q HN 1.165 nan 8.270 nan 0.000 0.449 12 T N 2.670 117.273 114.554 0.082 0.000 2.907 12 T HA 0.563 4.913 4.350 0.000 0.000 0.292 12 T C -0.845 173.882 174.700 0.045 0.000 1.043 12 T CA -0.731 61.397 62.100 0.047 0.000 1.003 12 T CB 0.715 69.600 68.868 0.028 0.000 1.084 12 T HN 0.670 nan 8.240 nan 0.000 0.483 13 I N 3.545 124.118 120.570 0.004 0.000 2.720 13 I HA 0.471 4.641 4.170 0.000 0.000 0.287 13 I C 0.540 176.674 176.117 0.029 0.000 1.090 13 I CA -0.120 61.182 61.300 0.002 0.000 1.384 13 I CB 1.204 39.138 38.000 -0.109 0.000 1.420 13 I HN 0.843 nan 8.210 nan 0.000 0.575 14 T N 4.428 119.018 114.554 0.060 0.000 2.945 14 T HA 0.243 4.593 4.350 0.000 0.000 0.286 14 T C 0.700 175.428 174.700 0.047 0.000 1.025 14 T CA -0.813 61.315 62.100 0.047 0.000 1.039 14 T CB 1.701 70.596 68.868 0.046 0.000 1.068 14 T HN 0.632 nan 8.240 nan 0.000 0.497 15 L N 1.740 122.984 121.223 0.035 0.000 2.042 15 L HA 0.113 4.453 4.340 0.000 0.000 0.210 15 L C 2.608 179.506 176.870 0.048 0.000 1.076 15 L CA 2.390 57.252 54.840 0.036 0.000 0.749 15 L CB -1.384 40.691 42.059 0.026 0.000 0.893 15 L HN 0.910 nan 8.230 nan 0.000 0.432 16 A N -0.534 122.311 122.820 0.042 0.000 2.015 16 A HA -0.002 4.318 4.320 0.000 0.000 0.219 16 A C 2.441 180.060 177.584 0.057 0.000 1.163 16 A CA 1.507 53.568 52.037 0.041 0.000 0.646 16 A CB -1.013 18.002 19.000 0.024 0.000 0.806 16 A HN 0.612 nan 8.150 nan 0.000 0.448 17 A N 0.015 122.883 122.820 0.081 0.000 1.898 17 A HA 0.187 4.507 4.320 0.000 0.000 0.216 17 A C 2.484 180.163 177.584 0.160 0.000 1.181 17 A CA 1.876 53.998 52.037 0.143 0.000 0.620 17 A CB -0.989 18.164 19.000 0.255 0.000 0.819 17 A HN 1.040 nan 8.150 nan 0.000 0.442 18 A N -0.619 122.278 122.820 0.128 0.000 1.972 18 A HA -0.199 4.121 4.320 0.000 0.000 0.219 18 A C 2.098 179.788 177.584 0.176 0.000 1.169 18 A CA 1.645 53.770 52.037 0.147 0.000 0.635 18 A CB -0.495 18.553 19.000 0.080 0.000 0.810 18 A HN 0.690 nan 8.150 nan 0.000 0.446 19 Q N -0.899 118.971 119.800 0.116 0.000 2.083 19 Q HA -0.142 4.198 4.340 0.000 0.000 0.198 19 Q C 2.193 178.238 176.000 0.074 0.000 0.969 19 Q CA 1.151 57.011 55.803 0.094 0.000 0.838 19 Q CB -0.195 28.579 28.738 0.060 0.000 0.900 19 Q HN 0.628 nan 8.270 nan 0.000 0.436 20 Q N 0.321 120.160 119.800 0.066 0.000 2.135 20 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 20 Q C 1.998 178.020 176.000 0.037 0.000 0.981 20 Q CA 1.353 57.181 55.803 0.041 0.000 0.856 20 Q CB -0.187 28.572 28.738 0.036 0.000 0.902 20 Q HN 0.484 nan 8.270 nan 0.000 0.425 21 M N -0.203 119.453 119.600 0.095 0.000 2.156 21 M HA -0.099 4.381 4.480 0.000 0.000 0.264 21 M C 2.271 178.480 176.300 -0.152 0.000 1.067 21 M CA 1.441 56.785 55.300 0.074 0.000 1.131 21 M CB -0.292 32.479 32.600 0.285 0.000 1.368 21 M HN 0.183 nan 8.290 nan 0.000 0.416 22 A N 0.298 123.114 122.820 -0.007 0.000 1.933 22 A HA -0.088 4.232 4.320 0.000 0.000 0.218 22 A C 2.314 179.800 177.584 -0.163 0.000 1.175 22 A CA 1.877 53.826 52.037 -0.147 0.000 0.628 22 A CB -0.947 18.173 19.000 0.201 0.000 0.814 22 A HN 0.509 nan 8.150 nan 0.000 0.444 23 A N -0.077 122.697 122.820 -0.076 0.000 1.883 23 A HA 0.122 4.442 4.320 0.000 0.000 0.217 23 A C 2.497 180.020 177.584 -0.102 0.000 1.186 23 A CA 2.187 54.184 52.037 -0.067 0.000 0.624 23 A CB -1.009 17.972 19.000 -0.032 0.000 0.822 23 A HN 1.090 nan 8.150 nan 0.000 0.444 24 A N -0.838 121.909 122.820 -0.122 0.000 1.969 24 A HA 0.110 4.430 4.320 0.000 0.000 0.218 24 A C 2.199 179.683 177.584 -0.168 0.000 1.169 24 A CA 1.620 53.587 52.037 -0.118 0.000 0.635 24 A CB -0.660 18.288 19.000 -0.088 0.000 0.810 24 A HN 0.350 nan 8.150 nan 0.000 0.445 25 V N -0.285 119.450 119.914 -0.299 0.000 2.283 25 V HA -0.225 3.895 4.120 0.000 0.000 0.243 25 V C 2.439 178.409 176.094 -0.207 0.000 1.039 25 V CA 2.053 64.150 62.300 -0.339 0.000 1.016 25 V CB -0.762 30.624 31.823 -0.728 0.000 0.650 25 V HN 0.739 nan 8.190 nan 0.000 0.449 26 E N 0.284 120.372 120.200 -0.187 0.000 2.147 26 E HA -0.353 3.997 4.350 0.000 0.000 0.199 26 E C 2.147 178.701 176.600 -0.076 0.000 1.005 26 E CA 2.052 58.392 56.400 -0.100 0.000 0.810 26 E CB -0.038 29.619 29.700 -0.072 0.000 0.736 26 E HN 0.511 nan 8.360 nan 0.000 0.460 27 K N 0.923 121.275 120.400 -0.079 0.000 1.973 27 K HA -0.205 4.115 4.320 0.000 0.000 0.212 27 K C 2.102 178.668 176.600 -0.055 0.000 1.047 27 K CA 1.943 58.195 56.287 -0.059 0.000 0.937 27 K CB -0.140 32.327 32.500 -0.056 0.000 0.721 27 K HN -0.120 nan 8.250 nan 0.000 0.440 28 K N 0.075 120.436 120.400 -0.066 0.000 2.211 28 K HA 0.031 4.351 4.320 0.000 0.000 0.203 28 K C 1.675 178.247 176.600 -0.046 0.000 1.050 28 K CA 1.254 57.510 56.287 -0.052 0.000 0.945 28 K CB -0.304 32.163 32.500 -0.054 0.000 0.732 28 K HN 0.272 nan 8.250 nan 0.000 0.451 29 A N 0.035 122.822 122.820 -0.055 0.000 1.877 29 A HA -0.154 4.166 4.320 0.000 0.000 0.216 29 A C 2.200 179.761 177.584 -0.038 0.000 1.186 29 A CA 2.246 54.257 52.037 -0.044 0.000 0.620 29 A CB -1.279 17.692 19.000 -0.049 0.000 0.822 29 A HN 0.441 nan 8.150 nan 0.000 0.443 30 T N 0.709 115.239 114.554 -0.040 0.000 2.653 30 T HA -0.244 4.106 4.350 0.000 0.000 0.268 30 T C 1.821 176.505 174.700 -0.027 0.000 1.035 30 T CA 1.958 64.038 62.100 -0.033 0.000 1.154 30 T CB -0.474 68.375 68.868 -0.031 0.000 0.862 30 T HN 0.893 nan 8.240 nan 0.000 0.441 31 E N 1.588 121.772 120.200 -0.027 0.000 2.204 31 E HA -0.090 4.260 4.350 0.000 0.000 0.194 31 E C 2.145 178.734 176.600 -0.018 0.000 0.989 31 E CA 1.079 57.466 56.400 -0.021 0.000 0.824 31 E CB -0.586 29.101 29.700 -0.021 0.000 0.756 31 E HN 0.774 nan 8.360 nan 0.000 0.477 32 I N -2.402 118.156 120.570 -0.019 0.000 3.883 32 I HA 0.199 4.369 4.170 0.000 0.000 0.326 32 I C 0.136 176.244 176.117 -0.015 0.000 1.283 32 I CA -0.317 60.975 61.300 -0.015 0.000 1.161 32 I CB -0.022 37.971 38.000 -0.012 0.000 1.012 32 I HN -0.063 nan 8.210 nan 0.000 0.421 33 N N 1.297 119.985 118.700 -0.020 0.000 2.806 33 N HA -0.135 4.605 4.740 0.000 0.000 0.248 33 N C -0.810 174.683 175.510 -0.028 0.000 1.081 33 N CA 0.736 53.773 53.050 -0.022 0.000 0.680 33 N CB -0.665 37.812 38.487 -0.016 0.000 0.941 33 N HN 0.404 nan 8.380 nan 0.000 0.554 34 V N 0.001 119.893 119.914 -0.037 0.000 3.049 34 V HA 0.839 4.959 4.120 0.000 0.000 0.309 34 V C -1.015 175.036 176.094 -0.072 0.000 1.148 34 V CA -0.279 61.988 62.300 -0.055 0.000 0.990 34 V CB 2.111 33.913 31.823 -0.036 0.000 1.039 34 V HN 0.298 nan 8.190 nan 0.000 0.430 35 A N 4.889 127.638 122.820 -0.118 0.000 2.304 35 A HA 0.891 5.211 4.320 0.000 0.000 0.323 35 A C -0.517 176.987 177.584 -0.133 0.000 1.195 35 A CA 0.039 52.004 52.037 -0.120 0.000 0.826 35 A CB 1.273 20.189 19.000 -0.140 0.000 1.184 35 A HN 1.874 nan 8.150 nan 0.000 0.496 36 V N 0.203 120.082 119.914 -0.059 0.000 3.158 36 V HA 0.895 5.015 4.120 0.000 0.000 0.311 36 V C -0.595 175.525 176.094 0.042 0.000 1.181 36 V CA -0.802 61.494 62.300 -0.008 0.000 1.054 36 V CB 1.479 33.326 31.823 0.041 0.000 1.085 36 V HN 0.677 nan 8.190 nan 0.000 0.446 37 V N 1.409 121.378 119.914 0.091 0.000 2.581 37 V HA 0.666 4.786 4.120 0.000 0.000 0.303 37 V C -0.849 175.363 176.094 0.197 0.000 1.041 37 V CA -0.270 62.102 62.300 0.120 0.000 0.907 37 V CB 1.496 33.373 31.823 0.090 0.000 0.994 37 V HN 0.901 nan 8.190 nan 0.000 0.442 38 F N 2.568 122.531 119.950 0.023 0.000 2.547 38 F HA 0.766 5.293 4.527 0.000 0.000 0.316 38 F C -0.194 175.620 175.800 0.023 0.000 1.121 38 F CA -0.107 57.907 58.000 0.024 0.000 0.911 38 F CB 2.146 41.156 39.000 0.017 0.000 1.179 38 F HN 0.435 nan 8.300 nan 0.000 0.443 39 S N 3.879 119.083 115.700 -0.826 0.000 2.536 39 S HA 0.846 5.316 4.470 0.000 0.000 0.287 39 S C -1.480 172.713 174.600 -0.679 0.000 1.101 39 S CA -0.691 57.172 58.200 -0.561 0.000 0.950 39 S CB 2.115 65.172 63.200 -0.238 0.000 1.056 39 S HN 0.482 nan 8.310 nan 0.000 0.481 40 V N 2.663 122.331 119.914 -0.411 0.000 2.709 40 V HA 0.761 4.881 4.120 0.000 0.000 0.308 40 V C -0.386 175.627 176.094 -0.135 0.000 1.062 40 V CA -0.826 61.312 62.300 -0.270 0.000 0.901 40 V CB 1.665 33.370 31.823 -0.196 0.000 1.003 40 V HN 0.778 nan 8.190 nan 0.000 0.425 41 V N -0.016 119.841 119.914 -0.096 0.000 2.960 41 V HA 0.839 4.959 4.120 0.000 0.000 0.315 41 V C -0.355 175.712 176.094 -0.045 0.000 1.087 41 V CA -0.754 61.521 62.300 -0.041 0.000 0.982 41 V CB 1.914 33.742 31.823 0.008 0.000 1.039 41 V HN 0.888 nan 8.190 nan 0.000 0.437 42 D N 1.692 122.079 120.400 -0.020 0.000 2.425 42 D HA 0.216 4.856 4.640 0.000 0.000 0.274 42 D C 1.237 177.522 176.300 -0.026 0.000 1.242 42 D CA -0.457 53.530 54.000 -0.021 0.000 1.060 42 D CB 0.359 41.158 40.800 -0.002 0.000 1.112 42 D HN 0.499 nan 8.370 nan 0.000 0.561 43 R N -0.786 119.704 120.500 -0.017 0.000 2.127 43 R HA -0.071 4.269 4.340 0.000 0.000 0.238 43 R C 1.728 178.016 176.300 -0.021 0.000 1.134 43 R CA 1.446 57.534 56.100 -0.019 0.000 0.975 43 R CB -0.826 29.473 30.300 -0.002 0.000 0.865 43 R HN 0.692 nan 8.270 nan 0.000 0.447 44 G N -1.523 107.277 108.800 0.000 0.000 3.233 44 G HA2 0.180 4.140 3.960 0.000 0.000 0.227 44 G HA3 0.180 4.140 3.960 0.000 0.000 0.227 44 G C 0.768 175.701 174.900 0.054 0.000 1.175 44 G CA 0.383 45.493 45.100 0.017 0.000 0.781 44 G HN 0.500 nan 8.290 nan 0.000 0.542 45 G N 0.001 108.826 108.800 0.042 0.000 2.162 45 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 45 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 45 G C 0.318 175.339 174.900 0.202 0.000 0.976 45 G CA 0.040 45.222 45.100 0.137 0.000 0.655 45 G HN 0.493 nan 8.290 nan 0.000 0.533 46 N N 0.692 119.454 118.700 0.103 0.000 2.513 46 N HA 0.358 5.099 4.740 0.000 0.000 0.274 46 N C 0.356 175.887 175.510 0.034 0.000 1.189 46 N CA 0.271 53.360 53.050 0.064 0.000 0.975 46 N CB 0.632 39.142 38.487 0.039 0.000 1.157 46 N HN 0.130 nan 8.380 nan 0.000 0.465 47 T N 1.595 116.158 114.554 0.016 0.000 2.901 47 T HA 0.155 4.505 4.350 0.000 0.000 0.301 47 T C 1.670 176.364 174.700 -0.009 0.000 1.012 47 T CA -0.048 62.050 62.100 -0.004 0.000 1.135 47 T CB 0.480 69.340 68.868 -0.014 0.000 0.936 47 T HN 0.292 nan 8.240 nan 0.000 0.539 48 L N 2.767 123.976 121.223 -0.023 0.000 2.425 48 L HA 0.518 4.858 4.340 0.000 0.000 0.215 48 L C 0.251 177.112 176.870 -0.014 0.000 1.065 48 L CA 0.213 55.043 54.840 -0.016 0.000 0.842 48 L CB 0.329 42.378 42.059 -0.016 0.000 1.033 48 L HN 0.433 nan 8.230 nan 0.000 0.474 49 L N 0.284 121.486 121.223 -0.035 0.000 2.847 49 L HA 0.447 4.787 4.340 0.000 0.000 0.261 49 L C -1.926 174.906 176.870 -0.062 0.000 0.926 49 L CA -0.217 54.609 54.840 -0.024 0.000 1.010 49 L CB 1.479 43.544 42.059 0.009 0.000 1.538 49 L HN -0.121 nan 8.230 nan 0.000 0.465 50 I N 4.371 124.927 120.570 -0.024 0.000 2.498 50 I HA 0.533 4.703 4.170 0.000 0.000 0.290 50 I C -0.956 175.181 176.117 0.034 0.000 1.032 50 I CA -0.407 60.881 61.300 -0.020 0.000 1.073 50 I CB 2.002 39.991 38.000 -0.019 0.000 1.251 50 I HN 0.640 nan 8.210 nan 0.000 0.426 51 Q N 6.664 126.508 119.800 0.073 0.000 2.263 51 Q HA 0.441 4.781 4.340 0.000 0.000 0.266 51 Q C -1.423 174.634 176.000 0.096 0.000 1.002 51 Q CA -0.863 55.000 55.803 0.100 0.000 0.790 51 Q CB 2.407 31.240 28.738 0.158 0.000 1.272 51 Q HN 0.697 nan 8.270 nan 0.000 0.435 52 R N 5.441 125.977 120.500 0.060 0.000 2.246 52 R HA 0.407 4.747 4.340 0.000 0.000 0.332 52 R C -0.275 176.042 176.300 0.028 0.000 0.974 52 R CA -0.355 55.773 56.100 0.047 0.000 0.837 52 R CB 0.785 31.107 30.300 0.036 0.000 1.145 52 R HN 0.663 nan 8.270 nan 0.000 0.467 53 M N 3.663 123.273 119.600 0.017 0.000 2.250 53 M HA -0.066 4.414 4.480 0.000 0.000 0.337 53 M C 0.696 176.984 176.300 -0.018 0.000 1.161 53 M CA 0.237 55.533 55.300 -0.007 0.000 1.088 53 M CB 0.421 33.008 32.600 -0.023 0.000 1.639 53 M HN 0.599 nan 8.290 nan 0.000 0.447 54 D N 1.613 122.003 120.400 -0.017 0.000 2.170 54 D HA -0.185 4.455 4.640 0.000 0.000 0.193 54 D C 1.345 177.628 176.300 -0.028 0.000 1.004 54 D CA 1.729 55.720 54.000 -0.015 0.000 0.860 54 D CB 0.075 40.867 40.800 -0.013 0.000 0.931 54 D HN 0.575 nan 8.370 nan 0.000 0.448 55 E N -0.042 120.125 120.200 -0.055 0.000 2.472 55 E HA 0.183 4.533 4.350 0.000 0.000 0.196 55 E C 0.445 176.942 176.600 -0.172 0.000 1.033 55 E CA -0.127 56.223 56.400 -0.084 0.000 0.886 55 E CB 0.300 29.950 29.700 -0.083 0.000 0.944 55 E HN 0.112 nan 8.360 nan 0.000 0.492 56 A N 1.429 124.144 122.820 -0.175 0.000 2.540 56 A HA 0.115 4.435 4.320 0.000 0.000 0.239 56 A C -0.168 177.315 177.584 -0.168 0.000 1.061 56 A CA -0.230 51.648 52.037 -0.265 0.000 0.758 56 A CB -0.494 18.433 19.000 -0.121 0.000 0.991 56 A HN -0.032 nan 8.150 nan 0.000 0.502 57 F N 1.474 121.441 119.950 0.028 0.000 2.642 57 F HA 0.091 4.618 4.527 0.000 0.000 0.371 57 F C 1.802 177.619 175.800 0.028 0.000 1.120 57 F CA 0.730 58.745 58.000 0.026 0.000 1.331 57 F CB -0.083 38.933 39.000 0.026 0.000 1.044 57 F HN 0.475 nan 8.300 nan 0.000 0.594 58 V N -0.398 119.642 119.914 0.209 0.000 3.217 58 V HA -0.093 4.027 4.120 0.000 0.000 0.264 58 V C 1.559 177.722 176.094 0.114 0.000 1.135 58 V CA 1.419 63.792 62.300 0.122 0.000 1.142 58 V CB -0.703 31.169 31.823 0.083 0.000 0.754 58 V HN 0.789 nan 8.190 nan 0.000 0.484 59 S N -0.358 115.426 115.700 0.140 0.000 2.561 59 S HA 0.026 4.496 4.470 0.000 0.000 0.225 59 S C 1.799 176.475 174.600 0.126 0.000 0.977 59 S CA 1.005 59.264 58.200 0.099 0.000 0.926 59 S CB -0.165 63.067 63.200 0.053 0.000 0.769 59 S HN 0.559 nan 8.310 nan 0.000 0.533 60 S N 0.541 116.348 115.700 0.177 0.000 2.501 60 S HA 0.078 4.548 4.470 0.000 0.000 0.220 60 S C 1.881 176.550 174.600 0.116 0.000 0.997 60 S CA 0.193 58.498 58.200 0.176 0.000 0.919 60 S CB -0.538 62.796 63.200 0.224 0.000 0.778 60 S HN 0.680 nan 8.310 nan 0.000 0.523 61 C N 2.035 121.388 119.300 0.088 0.000 2.386 61 C HA -0.143 4.317 4.460 0.000 0.000 0.279 61 C C 2.504 177.517 174.990 0.038 0.000 1.208 61 C CA 0.831 59.882 59.018 0.055 0.000 1.747 61 C CB -1.094 26.671 27.740 0.042 0.000 2.046 61 C HN 0.557 nan 8.230 nan 0.000 0.453 62 D N 0.412 120.832 120.400 0.034 0.000 2.149 62 D HA -0.096 4.544 4.640 0.000 0.000 0.198 62 D C 1.905 178.219 176.300 0.023 0.000 0.990 62 D CA 1.253 55.261 54.000 0.014 0.000 0.839 62 D CB -0.330 40.474 40.800 0.007 0.000 0.948 62 D HN 0.543 nan 8.370 nan 0.000 0.460 63 I N 0.181 120.786 120.570 0.059 0.000 2.193 63 I HA -0.220 3.950 4.170 0.000 0.000 0.240 63 I C 2.600 178.751 176.117 0.057 0.000 1.084 63 I CA 0.639 61.983 61.300 0.075 0.000 1.365 63 I CB -0.540 37.554 38.000 0.157 0.000 1.064 63 I HN -0.079 nan 8.210 nan 0.000 0.410 64 S N 1.544 117.285 115.700 0.070 0.000 2.368 64 S HA -0.264 4.206 4.470 0.000 0.000 0.226 64 S C 2.097 176.697 174.600 -0.000 0.000 1.044 64 S CA 2.112 60.338 58.200 0.043 0.000 1.062 64 S CB -0.527 62.699 63.200 0.044 0.000 0.931 64 S HN 0.363 nan 8.310 nan 0.000 0.440 65 L N 2.516 123.737 121.223 -0.005 0.000 2.042 65 L HA -0.043 4.298 4.340 0.000 0.000 0.210 65 L C 1.769 178.663 176.870 0.040 0.000 1.076 65 L CA 2.114 56.948 54.840 -0.010 0.000 0.749 65 L CB -1.149 40.897 42.059 -0.021 0.000 0.893 65 L HN 0.292 nan 8.230 nan 0.000 0.432 66 N N -0.466 118.257 118.700 0.039 0.000 2.457 66 N HA -0.086 4.654 4.740 0.000 0.000 0.180 66 N C 1.653 177.239 175.510 0.127 0.000 1.050 66 N CA 0.694 53.803 53.050 0.098 0.000 0.906 66 N CB -0.031 38.467 38.487 0.018 0.000 0.968 66 N HN 0.476 nan 8.380 nan 0.000 0.445 67 K N 0.939 121.362 120.400 0.037 0.000 2.001 67 K HA 0.041 4.361 4.320 0.000 0.000 0.208 67 K C 2.066 178.671 176.600 0.008 0.000 1.048 67 K CA 1.159 57.445 56.287 -0.002 0.000 0.932 67 K CB -0.142 32.350 32.500 -0.013 0.000 0.715 67 K HN 0.059 nan 8.250 nan 0.000 0.437 68 A N 1.082 123.904 122.820 0.004 0.000 1.884 68 A HA -0.244 4.076 4.320 0.000 0.000 0.219 68 A C 1.974 179.570 177.584 0.020 0.000 1.197 68 A CA 1.847 53.872 52.037 -0.020 0.000 0.637 68 A CB -1.184 17.779 19.000 -0.062 0.000 0.827 68 A HN 0.639 nan 8.150 nan 0.000 0.450 69 W N 1.513 122.763 121.300 -0.083 0.000 2.335 69 W HA -0.226 4.434 4.660 0.000 0.000 0.311 69 W C 2.485 178.964 176.519 -0.067 0.000 1.213 69 W CA 2.527 59.830 57.345 -0.070 0.000 1.274 69 W CB -0.374 29.048 29.460 -0.064 0.000 1.148 69 W HN 0.343 nan 8.180 nan 0.000 0.498 70 S N 0.584 116.236 115.700 -0.080 0.000 2.368 70 S HA -0.201 4.269 4.470 0.000 0.000 0.225 70 S C 1.980 176.391 174.600 -0.316 0.000 1.030 70 S CA 1.547 59.572 58.200 -0.292 0.000 0.999 70 S CB -1.211 61.956 63.200 -0.056 0.000 0.844 70 S HN 0.403 nan 8.310 nan 0.000 0.459 71 A N 0.127 122.829 122.820 -0.197 0.000 2.066 71 A HA -0.039 4.281 4.320 0.000 0.000 0.218 71 A C 2.311 179.777 177.584 -0.197 0.000 1.157 71 A CA 1.043 52.981 52.037 -0.165 0.000 0.670 71 A CB -1.147 17.795 19.000 -0.097 0.000 0.804 71 A HN 0.593 nan 8.150 nan 0.000 0.453 72 C N -0.564 118.587 119.300 -0.248 0.000 2.548 72 C HA -0.063 4.397 4.460 0.000 0.000 0.284 72 C C 3.084 177.881 174.990 -0.321 0.000 1.252 72 C CA 1.711 60.576 59.018 -0.256 0.000 1.725 72 C CB -1.048 26.537 27.740 -0.257 0.000 2.098 72 C HN 0.574 nan 8.230 nan 0.000 0.471 73 S N 0.791 116.170 115.700 -0.535 0.000 2.419 73 S HA -0.101 4.369 4.470 0.000 0.000 0.235 73 S C 1.503 175.887 174.600 -0.361 0.000 1.019 73 S CA 1.513 59.391 58.200 -0.537 0.000 0.982 73 S CB -0.361 62.247 63.200 -0.988 0.000 0.789 73 S HN 0.653 nan 8.310 nan 0.000 0.490 74 L N 0.315 121.342 121.223 -0.327 0.000 2.554 74 L HA 0.224 4.564 4.340 0.000 0.000 0.225 74 L C 0.233 177.006 176.870 -0.161 0.000 1.104 74 L CA 0.017 54.728 54.840 -0.215 0.000 0.866 74 L CB -0.146 41.795 42.059 -0.196 0.000 1.047 74 L HN 0.167 nan 8.230 nan 0.000 0.468 75 K N 1.406 121.707 120.400 -0.166 0.000 3.035 75 K HA -0.241 4.079 4.320 0.000 0.000 0.262 75 K C -0.060 176.479 176.600 -0.102 0.000 1.024 75 K CA 0.687 56.901 56.287 -0.121 0.000 0.748 75 K CB -1.739 30.701 32.500 -0.099 0.000 1.247 75 K HN 0.637 nan 8.250 nan 0.000 0.482 76 Q N -1.392 118.337 119.800 -0.118 0.000 2.648 76 Q HA 0.575 4.915 4.340 0.000 0.000 0.300 76 Q C -0.368 175.550 176.000 -0.137 0.000 0.954 76 Q CA -0.784 54.948 55.803 -0.118 0.000 0.757 76 Q CB 1.236 29.898 28.738 -0.127 0.000 1.482 76 Q HN 0.095 nan 8.270 nan 0.000 0.437 77 G N -0.098 108.588 108.800 -0.190 0.000 2.467 77 G HA2 0.320 4.280 3.960 0.000 0.000 0.257 77 G HA3 0.320 4.280 3.960 0.000 0.000 0.257 77 G C 0.868 175.614 174.900 -0.256 0.000 1.227 77 G CA 0.177 45.155 45.100 -0.203 0.000 0.835 77 G HN 0.724 nan 8.290 nan 0.000 0.556 78 T N -1.333 113.164 114.554 -0.095 0.000 2.995 78 T HA -0.183 4.167 4.350 0.000 0.000 0.269 78 T C 1.881 176.552 174.700 -0.048 0.000 1.091 78 T CA 1.668 63.717 62.100 -0.084 0.000 1.128 78 T CB -0.404 68.422 68.868 -0.070 0.000 0.891 78 T HN 0.778 nan 8.240 nan 0.000 0.492 79 H N 1.122 120.202 119.070 0.016 0.000 2.491 79 H HA 0.124 4.680 4.556 0.000 0.000 0.290 79 H C 1.540 176.886 175.328 0.030 0.000 1.050 79 H CA 1.180 57.254 56.048 0.042 0.000 1.309 79 H CB -0.347 29.446 29.762 0.052 0.000 1.392 79 H HN 0.507 nan 8.280 nan 0.000 0.554 80 E N 1.158 121.078 120.200 -0.467 0.000 2.285 80 E HA -0.011 4.339 4.350 0.000 0.000 0.194 80 E C 2.225 178.754 176.600 -0.118 0.000 0.997 80 E CA 0.919 57.136 56.400 -0.305 0.000 0.845 80 E CB 0.149 29.634 29.700 -0.358 0.000 0.782 80 E HN 0.718 nan 8.360 nan 0.000 0.491 81 I N -2.293 118.222 120.570 -0.092 0.000 3.860 81 I HA 0.086 4.256 4.170 0.000 0.000 0.319 81 I C 1.578 177.700 176.117 0.009 0.000 1.279 81 I CA 0.297 61.574 61.300 -0.039 0.000 1.220 81 I CB 0.009 37.981 38.000 -0.046 0.000 1.027 81 I HN -0.198 nan 8.210 nan 0.000 0.428 82 T N 1.861 116.436 114.554 0.035 0.000 2.759 82 T HA -0.174 4.176 4.350 0.000 0.000 0.269 82 T C 2.124 176.866 174.700 0.069 0.000 1.042 82 T CA 2.238 64.384 62.100 0.078 0.000 1.140 82 T CB -0.285 68.653 68.868 0.117 0.000 0.864 82 T HN 0.733 nan 8.240 nan 0.000 0.455 83 S N 1.473 117.204 115.700 0.052 0.000 2.406 83 S HA 0.171 4.641 4.470 0.000 0.000 0.228 83 S C 2.267 176.892 174.600 0.042 0.000 1.020 83 S CA 0.627 58.854 58.200 0.044 0.000 0.965 83 S CB -0.341 62.880 63.200 0.036 0.000 0.798 83 S HN 0.488 nan 8.310 nan 0.000 0.488 84 A N 1.081 123.924 122.820 0.039 0.000 2.169 84 A HA 0.399 4.719 4.320 0.000 0.000 0.212 84 A C 1.953 179.578 177.584 0.067 0.000 1.153 84 A CA 0.808 52.869 52.037 0.039 0.000 0.756 84 A CB -0.364 18.649 19.000 0.022 0.000 0.813 84 A HN 1.167 nan 8.150 nan 0.000 0.471 85 V N -4.062 115.906 119.914 0.090 0.000 3.398 85 V HA 0.197 4.317 4.120 0.000 0.000 0.298 85 V C -0.010 176.215 176.094 0.220 0.000 1.496 85 V CA -0.539 61.847 62.300 0.143 0.000 1.044 85 V CB -0.480 31.403 31.823 0.101 0.000 0.880 85 V HN 0.326 nan 8.190 nan 0.000 0.443 86 Q N 1.858 121.738 119.800 0.134 0.000 2.474 86 Q HA 0.295 4.635 4.340 0.000 0.000 0.256 86 Q C -2.426 173.539 176.000 -0.057 0.000 1.048 86 Q CA -1.449 54.401 55.803 0.078 0.000 0.922 86 Q CB -0.238 28.513 28.738 0.023 0.000 1.288 86 Q HN 0.279 nan 8.270 nan 0.000 0.484 87 P HA -0.038 nan 4.420 nan 0.000 0.264 87 P C 0.610 177.682 177.300 -0.380 0.000 1.183 87 P CA 1.360 63.977 63.100 -0.805 0.000 0.763 87 P CB 0.254 31.576 31.700 -0.629 0.000 0.807 88 G N 0.942 109.539 108.800 -0.338 0.000 2.213 88 G HA2 -0.186 3.774 3.960 0.000 0.000 0.236 88 G HA3 -0.186 3.774 3.960 0.000 0.000 0.236 88 G C 0.147 175.016 174.900 -0.050 0.000 0.991 88 G CA -0.344 44.673 45.100 -0.138 0.000 0.629 88 G HN 0.519 nan 8.290 nan 0.000 0.517 89 Q N 0.491 120.276 119.800 -0.025 0.000 2.212 89 Q HA 0.566 4.906 4.340 0.000 0.000 0.238 89 Q C 1.721 177.763 176.000 0.071 0.000 0.955 89 Q CA 0.316 56.135 55.803 0.028 0.000 0.906 89 Q CB 1.328 30.086 28.738 0.034 0.000 1.215 89 Q HN 0.569 nan 8.270 nan 0.000 0.478 90 S N 0.160 115.892 115.700 0.054 0.000 2.507 90 S HA -0.021 4.449 4.470 0.000 0.000 0.235 90 S C 1.076 175.714 174.600 0.062 0.000 0.988 90 S CA 0.727 58.958 58.200 0.052 0.000 0.944 90 S CB 0.057 63.275 63.200 0.030 0.000 0.762 90 S HN 0.552 nan 8.310 nan 0.000 0.526 91 L N 0.654 121.923 121.223 0.077 0.000 3.289 91 L HA 0.409 4.749 4.340 0.000 0.000 0.291 91 L C -0.273 176.659 176.870 0.103 0.000 1.279 91 L CA -0.767 54.113 54.840 0.065 0.000 1.025 91 L CB 0.164 42.244 42.059 0.036 0.000 1.413 91 L HN 0.285 nan 8.230 nan 0.000 0.593 92 Y N 1.330 121.636 120.300 0.011 0.000 2.721 92 Y HA 0.314 4.865 4.550 0.000 0.000 0.329 92 Y C 1.226 177.134 175.900 0.014 0.000 1.211 92 Y CA 1.092 59.201 58.100 0.014 0.000 1.512 92 Y CB 0.589 39.057 38.460 0.014 0.000 1.249 92 Y HN 0.291 nan 8.280 nan 0.000 0.549 93 G N 4.027 112.580 108.800 -0.411 0.000 2.255 93 G HA2 -0.304 3.656 3.960 0.000 0.000 0.196 93 G HA3 -0.304 3.656 3.960 0.000 0.000 0.196 93 G C 0.620 175.425 174.900 -0.158 0.000 0.998 93 G CA 0.157 45.038 45.100 -0.366 0.000 0.656 93 G HN 0.806 nan 8.290 nan 0.000 0.490 94 L N 1.564 122.738 121.223 -0.083 0.000 2.093 94 L HA 0.068 4.408 4.340 0.000 0.000 0.208 94 L C 2.993 179.851 176.870 -0.020 0.000 1.085 94 L CA 2.790 57.611 54.840 -0.032 0.000 0.755 94 L CB -0.328 41.728 42.059 -0.006 0.000 0.904 94 L HN 0.494 nan 8.230 nan 0.000 0.435 95 Q N -0.171 119.615 119.800 -0.023 0.000 2.291 95 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 95 Q C 1.905 177.897 176.000 -0.012 0.000 0.976 95 Q CA 1.891 57.692 55.803 -0.003 0.000 0.875 95 Q CB -0.754 27.995 28.738 0.018 0.000 0.927 95 Q HN 0.605 nan 8.270 nan 0.000 0.450 96 L N 2.155 123.352 121.223 -0.043 0.000 2.492 96 L HA 0.061 4.401 4.340 0.000 0.000 0.223 96 L C 1.542 178.396 176.870 -0.028 0.000 1.132 96 L CA 0.550 55.365 54.840 -0.042 0.000 0.850 96 L CB -0.596 41.420 42.059 -0.072 0.000 0.966 96 L HN 0.206 nan 8.230 nan 0.000 0.454 97 T N -2.833 111.713 114.554 -0.014 0.000 2.667 97 T HA 0.023 4.373 4.350 0.000 0.000 0.305 97 T C 0.844 175.553 174.700 0.016 0.000 1.022 97 T CA -0.436 61.667 62.100 0.004 0.000 0.995 97 T CB 0.302 69.184 68.868 0.023 0.000 1.026 97 T HN 0.314 nan 8.240 nan 0.000 0.527 98 N N 0.869 119.583 118.700 0.022 0.000 2.716 98 N HA -0.218 4.522 4.740 0.000 0.000 0.250 98 N C -0.256 175.207 175.510 -0.078 0.000 1.033 98 N CA 1.019 54.075 53.050 0.010 0.000 0.727 98 N CB -0.894 37.678 38.487 0.141 0.000 0.950 98 N HN 0.766 nan 8.380 nan 0.000 0.541 99 Q N -1.495 118.266 119.800 -0.066 0.000 2.457 99 Q HA -0.265 4.075 4.340 0.000 0.000 0.283 99 Q C -0.002 175.944 176.000 -0.091 0.000 1.234 99 Q CA 1.552 57.303 55.803 -0.085 0.000 0.877 99 Q CB -1.480 27.188 28.738 -0.117 0.000 1.250 99 Q HN 0.642 nan 8.270 nan 0.000 0.481 100 Q N -2.634 117.132 119.800 -0.056 0.000 2.494 100 Q HA -0.288 4.052 4.340 0.000 0.000 0.272 100 Q C 0.455 176.427 176.000 -0.046 0.000 1.145 100 Q CA 1.615 57.397 55.803 -0.035 0.000 0.943 100 Q CB -1.144 27.579 28.738 -0.026 0.000 1.338 100 Q HN 0.654 nan 8.270 nan 0.000 0.492 101 R N -0.305 120.148 120.500 -0.078 0.000 2.280 101 R HA 0.220 4.560 4.340 0.000 0.000 0.195 101 R C 0.287 176.684 176.300 0.162 0.000 0.935 101 R CA 0.162 56.197 56.100 -0.109 0.000 1.033 101 R CB 0.515 30.485 30.300 -0.550 0.000 0.964 101 R HN 0.322 nan 8.270 nan 0.000 0.489 102 I N 3.086 123.787 120.570 0.217 0.000 2.347 102 I HA 0.055 4.226 4.170 0.000 0.000 0.294 102 I C -0.187 175.944 176.117 0.024 0.000 1.090 102 I CA -0.283 61.132 61.300 0.192 0.000 1.314 102 I CB 0.477 38.558 38.000 0.135 0.000 1.423 102 I HN -0.136 nan 8.210 nan 0.000 0.503 103 I N 7.609 128.146 120.570 -0.056 0.000 2.395 103 I HA 0.101 4.271 4.170 0.000 0.000 0.289 103 I C 1.017 176.951 176.117 -0.305 0.000 1.023 103 I CA -0.418 60.716 61.300 -0.275 0.000 1.350 103 I CB 1.178 38.932 38.000 -0.409 0.000 1.409 103 I HN 0.535 nan 8.210 nan 0.000 0.507 104 I N 3.728 124.114 120.570 -0.306 0.000 3.889 104 I HA 0.316 4.486 4.170 0.000 0.000 0.332 104 I C -0.462 175.672 176.117 0.028 0.000 1.493 104 I CA -0.225 61.023 61.300 -0.088 0.000 1.158 104 I CB -0.391 37.635 38.000 0.044 0.000 1.117 104 I HN 0.281 nan 8.210 nan 0.000 0.411 105 F N -0.581 119.407 119.950 0.063 0.000 2.650 105 F HA 0.912 5.439 4.527 0.000 0.000 0.320 105 F C 0.488 176.343 175.800 0.092 0.000 1.091 105 F CA -1.568 56.476 58.000 0.074 0.000 0.962 105 F CB -0.056 38.983 39.000 0.064 0.000 1.363 105 F HN -0.117 nan 8.300 nan 0.000 0.482 106 G N -0.628 108.394 108.800 0.369 0.000 2.441 106 G HA2 0.443 4.403 3.960 0.000 0.000 0.243 106 G HA3 0.443 4.403 3.960 0.000 0.000 0.243 106 G C 0.505 175.547 174.900 0.237 0.000 1.281 106 G CA 0.020 45.279 45.100 0.265 0.000 0.854 106 G HN 1.771 nan 8.290 nan 0.000 0.560 107 G N 0.271 109.173 108.800 0.169 0.000 3.658 107 G HA2 0.231 4.191 3.960 0.000 0.000 0.220 107 G HA3 0.231 4.191 3.960 0.000 0.000 0.220 107 G C 0.466 175.431 174.900 0.108 0.000 0.917 107 G CA 0.335 45.522 45.100 0.145 0.000 0.865 107 G HN 1.278 nan 8.290 nan 0.000 0.652 108 G N 0.395 109.240 108.800 0.076 0.000 2.332 108 G HA2 0.667 4.627 3.960 0.000 0.000 0.310 108 G HA3 0.667 4.627 3.960 0.000 0.000 0.310 108 G C -0.704 174.226 174.900 0.049 0.000 1.123 108 G CA -0.435 44.687 45.100 0.037 0.000 0.873 108 G HN 0.453 nan 8.290 nan 0.000 0.460 109 L N 3.682 124.925 121.223 0.033 0.000 2.455 109 L HA 0.454 4.794 4.340 0.000 0.000 0.264 109 L C -2.338 174.523 176.870 -0.016 0.000 0.968 109 L CA -2.148 52.711 54.840 0.032 0.000 0.827 109 L CB 3.652 45.755 42.059 0.073 0.000 1.317 109 L HN 0.361 nan 8.230 nan 0.000 0.407 110 P HA 0.136 nan 4.420 nan 0.000 0.284 110 P C -0.631 176.628 177.300 -0.069 0.000 1.253 110 P CA -0.336 62.724 63.100 -0.065 0.000 0.800 110 P CB 1.551 33.210 31.700 -0.067 0.000 0.961 111 V N 5.387 125.226 119.914 -0.126 0.000 2.387 111 V HA 0.100 4.220 4.120 0.000 0.000 0.260 111 V C 0.864 176.901 176.094 -0.094 0.000 1.054 111 V CA -0.019 62.164 62.300 -0.195 0.000 0.967 111 V CB -0.650 30.901 31.823 -0.455 0.000 1.036 111 V HN 0.373 nan 8.190 nan 0.000 0.481 112 I N 6.317 126.884 120.570 -0.005 0.000 2.312 112 I HA 0.378 4.548 4.170 0.000 0.000 0.291 112 I C -0.418 175.830 176.117 0.218 0.000 1.031 112 I CA 0.076 61.419 61.300 0.072 0.000 1.293 112 I CB 0.606 38.639 38.000 0.055 0.000 1.403 112 I HN 0.456 nan 8.210 nan 0.000 0.484 113 F N 6.563 126.537 119.950 0.041 0.000 2.556 113 F HA 0.421 4.948 4.527 0.000 0.000 0.314 113 F C 0.421 176.257 175.800 0.060 0.000 1.106 113 F CA -1.087 56.976 58.000 0.105 0.000 0.911 113 F CB 1.071 40.177 39.000 0.177 0.000 1.190 113 F HN 0.485 nan 8.300 nan 0.000 0.448 114 N N 4.577 123.017 118.700 -0.432 0.000 2.725 114 N HA -0.244 4.496 4.740 0.000 0.000 0.251 114 N C -0.100 175.333 175.510 -0.130 0.000 1.031 114 N CA 1.460 54.305 53.050 -0.342 0.000 0.720 114 N CB -0.902 37.350 38.487 -0.391 0.000 0.930 114 N HN 0.940 nan 8.380 nan 0.000 0.543 115 E N -2.069 118.092 120.200 -0.065 0.000 2.660 115 E HA -0.318 4.032 4.350 0.000 0.000 0.260 115 E C 0.120 176.709 176.600 -0.019 0.000 1.122 115 E CA 1.249 57.632 56.400 -0.030 0.000 0.755 115 E CB -0.855 28.823 29.700 -0.038 0.000 1.345 115 E HN 0.791 nan 8.360 nan 0.000 0.421 116 Q N -0.353 119.446 119.800 -0.002 0.000 2.284 116 Q HA 0.426 4.766 4.340 0.000 0.000 0.269 116 Q C -0.947 175.068 176.000 0.025 0.000 1.026 116 Q CA -0.813 54.992 55.803 0.004 0.000 0.831 116 Q CB 1.930 30.668 28.738 0.000 0.000 1.322 116 Q HN 0.018 nan 8.270 nan 0.000 0.419 117 V N 6.456 126.368 119.914 -0.003 0.000 2.425 117 V HA 0.046 4.166 4.120 0.000 0.000 0.276 117 V C 1.025 177.111 176.094 -0.012 0.000 1.017 117 V CA 0.617 62.905 62.300 -0.021 0.000 1.062 117 V CB -0.348 31.443 31.823 -0.053 0.000 0.997 117 V HN 0.836 nan 8.190 nan 0.000 0.476 118 I N 1.834 122.397 120.570 -0.013 0.000 4.082 118 I HA 0.766 4.936 4.170 0.000 0.000 0.337 118 I C 0.712 176.794 176.117 -0.058 0.000 1.352 118 I CA 0.260 61.558 61.300 -0.002 0.000 1.097 118 I CB 0.534 38.577 38.000 0.072 0.000 1.048 118 I HN 0.668 nan 8.210 nan 0.000 0.393 119 G N 0.837 109.581 108.800 -0.094 0.000 2.321 119 G HA2 0.610 4.570 3.960 0.000 0.000 0.298 119 G HA3 0.610 4.570 3.960 0.000 0.000 0.298 119 G C -2.004 172.816 174.900 -0.132 0.000 1.385 119 G CA -0.194 44.835 45.100 -0.119 0.000 0.856 119 G HN 0.561 nan 8.290 nan 0.000 0.584 120 A N -1.254 121.492 122.820 -0.123 0.000 2.606 120 A HA 1.027 5.347 4.320 0.000 0.000 0.293 120 A C -0.427 177.087 177.584 -0.115 0.000 1.082 120 A CA -0.032 51.938 52.037 -0.112 0.000 0.685 120 A CB 1.605 20.543 19.000 -0.103 0.000 1.284 120 A HN 2.369 nan 8.150 nan 0.000 0.408 121 V N -1.324 118.539 119.914 -0.085 0.000 2.864 121 V HA 1.007 5.127 4.120 0.000 0.000 0.314 121 V C 0.054 176.110 176.094 -0.064 0.000 1.073 121 V CA -0.045 62.190 62.300 -0.110 0.000 0.956 121 V CB 1.581 33.433 31.823 0.049 0.000 1.023 121 V HN 1.842 nan 8.190 nan 0.000 0.435 122 G N 1.782 110.505 108.800 -0.128 0.000 2.707 122 G HA2 0.630 4.590 3.960 0.000 0.000 0.299 122 G HA3 0.630 4.590 3.960 0.000 0.000 0.299 122 G C -1.468 173.469 174.900 0.062 0.000 1.442 122 G CA -0.616 44.472 45.100 -0.020 0.000 1.009 122 G HN 1.007 nan 8.290 nan 0.000 0.515 123 V N 1.172 121.178 119.914 0.154 0.000 2.448 123 V HA 0.777 4.897 4.120 0.000 0.000 0.295 123 V C -0.012 176.184 176.094 0.171 0.000 1.025 123 V CA -0.696 61.728 62.300 0.207 0.000 0.859 123 V CB 1.631 33.592 31.823 0.230 0.000 0.988 123 V HN 0.746 nan 8.190 nan 0.000 0.431 124 S N 2.396 118.197 115.700 0.167 0.000 2.547 124 S HA 0.791 5.261 4.470 0.000 0.000 0.281 124 S C 0.487 175.189 174.600 0.170 0.000 1.118 124 S CA 0.531 58.843 58.200 0.188 0.000 0.947 124 S CB 1.655 64.970 63.200 0.191 0.000 1.053 124 S HN 1.456 nan 8.310 nan 0.000 0.482 125 G N 2.655 111.577 108.800 0.202 0.000 2.901 125 G HA2 0.017 3.977 3.960 0.000 0.000 0.194 125 G HA3 0.017 3.977 3.960 0.000 0.000 0.194 125 G C 0.559 175.531 174.900 0.121 0.000 1.020 125 G CA 0.211 45.407 45.100 0.160 0.000 0.787 125 G HN 1.154 nan 8.290 nan 0.000 0.477 126 G N 0.214 109.081 108.800 0.111 0.000 2.509 126 G HA2 0.598 4.558 3.960 0.000 0.000 0.269 126 G HA3 0.598 4.558 3.960 0.000 0.000 0.269 126 G C 0.819 175.789 174.900 0.118 0.000 1.416 126 G CA 0.979 46.136 45.100 0.095 0.000 1.052 126 G HN 1.204 nan 8.290 nan 0.000 0.542 127 T N -2.909 111.691 114.554 0.077 0.000 2.667 127 T HA 0.143 4.493 4.350 0.000 0.000 0.305 127 T C 1.487 176.225 174.700 0.064 0.000 1.022 127 T CA 0.119 62.252 62.100 0.055 0.000 0.995 127 T CB 0.920 69.809 68.868 0.034 0.000 1.026 127 T HN 0.172 nan 8.240 nan 0.000 0.527 128 V N 1.299 121.242 119.914 0.048 0.000 2.379 128 V HA -0.058 4.062 4.120 0.000 0.000 0.245 128 V C 2.798 178.938 176.094 0.077 0.000 1.044 128 V CA 1.890 64.243 62.300 0.088 0.000 1.036 128 V CB -1.166 30.703 31.823 0.077 0.000 0.664 128 V HN 0.839 nan 8.190 nan 0.000 0.453 129 E N 0.280 120.507 120.200 0.044 0.000 2.058 129 E HA -0.262 4.088 4.350 0.000 0.000 0.194 129 E C 2.265 178.881 176.600 0.026 0.000 0.997 129 E CA 1.573 57.987 56.400 0.024 0.000 0.801 129 E CB -0.334 29.374 29.700 0.014 0.000 0.746 129 E HN 0.635 nan 8.360 nan 0.000 0.450 130 Q N 0.100 119.921 119.800 0.036 0.000 2.079 130 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 130 Q C 1.526 177.555 176.000 0.049 0.000 0.974 130 Q CA 1.244 57.068 55.803 0.035 0.000 0.840 130 Q CB 0.026 28.785 28.738 0.035 0.000 0.898 130 Q HN 0.286 nan 8.270 nan 0.000 0.430 131 D N 0.311 120.757 120.400 0.077 0.000 2.144 131 D HA -0.164 4.476 4.640 0.000 0.000 0.200 131 D C 1.702 178.060 176.300 0.096 0.000 0.978 131 D CA 1.052 55.115 54.000 0.104 0.000 0.833 131 D CB -0.042 40.847 40.800 0.149 0.000 0.961 131 D HN 0.249 nan 8.370 nan 0.000 0.470 132 Q N -0.182 119.662 119.800 0.074 0.000 2.137 132 Q HA -0.037 4.303 4.340 0.000 0.000 0.198 132 Q C 2.275 178.290 176.000 0.025 0.000 0.960 132 Q CA 0.278 56.109 55.803 0.047 0.000 0.847 132 Q CB 0.034 28.770 28.738 -0.004 0.000 0.915 132 Q HN 0.184 nan 8.270 nan 0.000 0.448 133 L N 0.329 121.563 121.223 0.018 0.000 1.994 133 L HA -0.217 4.123 4.340 0.000 0.000 0.208 133 L C 2.066 178.947 176.870 0.018 0.000 1.071 133 L CA 1.340 56.186 54.840 0.010 0.000 0.745 133 L CB -0.196 41.865 42.059 0.004 0.000 0.892 133 L HN 0.245 nan 8.230 nan 0.000 0.431 134 L N -0.790 120.448 121.223 0.024 0.000 2.083 134 L HA -0.209 4.131 4.340 0.000 0.000 0.209 134 L C 2.642 179.535 176.870 0.038 0.000 1.083 134 L CA 1.197 56.045 54.840 0.012 0.000 0.752 134 L CB -0.798 41.269 42.059 0.013 0.000 0.899 134 L HN 0.348 nan 8.230 nan 0.000 0.433 135 A N -0.823 122.052 122.820 0.091 0.000 1.968 135 A HA -0.214 4.106 4.320 0.000 0.000 0.217 135 A C 2.212 179.859 177.584 0.104 0.000 1.169 135 A CA 1.363 53.487 52.037 0.145 0.000 0.638 135 A CB -0.354 18.736 19.000 0.149 0.000 0.812 135 A HN 0.375 nan 8.150 nan 0.000 0.446 136 Q N -0.333 119.507 119.800 0.066 0.000 2.079 136 Q HA -0.155 4.185 4.340 0.000 0.000 0.200 136 Q C 2.050 178.079 176.000 0.048 0.000 0.974 136 Q CA 1.962 57.797 55.803 0.053 0.000 0.840 136 Q CB -1.184 27.573 28.738 0.031 0.000 0.898 136 Q HN 0.610 nan 8.270 nan 0.000 0.430 137 C N -0.043 119.274 119.300 0.028 0.000 2.413 137 C HA -0.048 4.412 4.460 0.000 0.000 0.277 137 C C 2.651 177.648 174.990 0.011 0.000 1.265 137 C CA 1.252 60.274 59.018 0.007 0.000 1.752 137 C CB -1.434 26.292 27.740 -0.024 0.000 1.998 137 C HN 0.630 nan 8.230 nan 0.000 0.489 138 A N 0.234 123.067 122.820 0.022 0.000 1.933 138 A HA -0.035 4.285 4.320 0.000 0.000 0.218 138 A C 2.169 179.828 177.584 0.124 0.000 1.175 138 A CA 1.854 53.927 52.037 0.060 0.000 0.628 138 A CB -0.564 18.536 19.000 0.166 0.000 0.814 138 A HN 0.702 nan 8.150 nan 0.000 0.444 139 L N -0.917 120.374 121.223 0.114 0.000 2.162 139 L HA -0.079 4.261 4.340 0.000 0.000 0.205 139 L C 1.921 178.888 176.870 0.162 0.000 1.086 139 L CA 0.892 55.814 54.840 0.137 0.000 0.778 139 L CB -0.782 41.333 42.059 0.093 0.000 0.928 139 L HN 0.212 nan 8.230 nan 0.000 0.446 140 D N 0.127 120.589 120.400 0.103 0.000 2.116 140 D HA -0.243 4.397 4.640 0.000 0.000 0.193 140 D C 2.225 178.568 176.300 0.072 0.000 0.998 140 D CA 1.653 55.699 54.000 0.078 0.000 0.836 140 D CB -0.549 40.278 40.800 0.045 0.000 0.951 140 D HN 0.411 nan 8.370 nan 0.000 0.449 141 C N 0.343 119.685 119.300 0.069 0.000 2.413 141 C HA -0.200 4.260 4.460 0.000 0.000 0.278 141 C C 2.645 177.678 174.990 0.071 0.000 1.224 141 C CA 0.746 59.796 59.018 0.053 0.000 1.732 141 C CB -1.591 26.173 27.740 0.039 0.000 2.050 141 C HN 0.319 nan 8.230 nan 0.000 0.463 142 F N 2.486 122.431 119.950 -0.008 0.000 2.087 142 F HA -0.172 4.355 4.527 0.000 0.000 0.299 142 F C 2.647 178.422 175.800 -0.042 0.000 1.100 142 F CA 2.619 60.602 58.000 -0.028 0.000 1.226 142 F CB -0.585 38.401 39.000 -0.023 0.000 0.983 142 F HN 0.397 nan 8.300 nan 0.000 0.479 143 S N -0.137 115.609 115.700 0.076 0.000 2.555 143 S HA 0.106 4.576 4.470 0.000 0.000 0.230 143 S C 1.757 176.315 174.600 -0.070 0.000 0.978 143 S CA 0.473 58.666 58.200 -0.011 0.000 0.934 143 S CB -0.595 62.694 63.200 0.150 0.000 0.766 143 S HN 0.455 nan 8.310 nan 0.000 0.533 144 A N 0.780 123.555 122.820 -0.074 0.000 2.147 144 A HA 0.480 4.800 4.320 0.000 0.000 0.211 144 A C 0.894 178.412 177.584 -0.111 0.000 1.160 144 A CA -0.237 51.759 52.037 -0.068 0.000 0.781 144 A CB -0.261 18.720 19.000 -0.030 0.000 0.842 144 A HN 0.550 nan 8.150 nan 0.000 0.475 145 L N 0.767 121.878 121.223 -0.187 0.000 2.476 145 L HA 0.268 4.608 4.340 0.000 0.000 0.255 145 L C 0.718 177.447 176.870 -0.234 0.000 1.218 145 L CA -0.348 54.366 54.840 -0.209 0.000 0.819 145 L CB 0.224 42.121 42.059 -0.270 0.000 1.119 145 L HN 0.508 nan 8.230 nan 0.000 0.485 146 E N 0.000 120.092 120.200 -0.179 0.000 2.725 146 E HA 0.000 4.350 4.350 0.000 0.000 0.291 146 E CA 0.000 56.310 56.400 -0.149 0.000 0.976 146 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440