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 2d1p_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMRFAIVVT GPAYGTQQAS SAFQFAQALI ADGHELSSVF FYREGVYNAN DATA SEQUENCE QLTSPASDEF DLVRAWQQLN AQHGVALNIC VAAALRRGVV DETEAGRLGL DATA SEQUENCE ASSNLQQGFT LSGLGALAEA SLTCDRVVQF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.971 174.900 0.118 0.000 0.946 -1 G CA 0.000 45.138 45.100 0.063 0.000 0.502 0 S N 1.652 117.403 115.700 0.086 0.000 2.548 0 S HA 0.673 5.142 4.470 -0.000 0.000 0.277 0 S C 0.217 174.974 174.600 0.260 0.000 1.315 0 S CA -0.096 58.201 58.200 0.161 0.000 1.050 0 S CB 0.190 63.430 63.200 0.066 0.000 0.918 0 S HN 0.239 nan 8.310 nan 0.000 0.497 1 M N 3.951 123.829 119.600 0.463 0.000 2.598 1 M HA 0.487 4.967 4.480 -0.000 0.000 0.317 1 M C -0.382 176.030 176.300 0.187 0.000 1.179 1 M CA -0.786 54.627 55.300 0.189 0.000 0.936 1 M CB 1.755 34.353 32.600 -0.003 0.000 1.713 1 M HN 0.513 nan 8.290 nan 0.000 0.460 2 R N 1.698 122.212 120.500 0.023 0.000 2.202 2 R HA 0.513 4.853 4.340 -0.000 0.000 0.334 2 R C -1.214 175.069 176.300 -0.030 0.000 1.036 2 R CA -0.061 56.074 56.100 0.058 0.000 0.878 2 R CB -0.143 30.168 30.300 0.018 0.000 1.067 2 R HN 0.444 nan 8.270 nan 0.000 0.457 3 F N 0.572 120.550 119.950 0.047 0.000 2.458 3 F HA 0.588 5.115 4.527 -0.000 0.000 0.330 3 F C 0.424 176.270 175.800 0.076 0.000 1.082 3 F CA -0.652 57.388 58.000 0.066 0.000 0.995 3 F CB 1.909 40.964 39.000 0.092 0.000 1.170 3 F HN 0.440 nan 8.300 nan 0.000 0.478 4 A N 4.425 127.407 122.820 0.270 0.000 2.359 4 A HA 0.785 5.104 4.320 -0.000 0.000 0.303 4 A C -1.062 176.660 177.584 0.230 0.000 1.066 4 A CA -0.502 51.646 52.037 0.184 0.000 0.730 4 A CB 0.662 19.711 19.000 0.082 0.000 1.211 4 A HN 0.700 nan 8.150 nan 0.000 0.439 5 I N 2.256 122.948 120.570 0.202 0.000 2.441 5 I HA 0.455 4.624 4.170 -0.000 0.000 0.295 5 I C -0.687 175.486 176.117 0.093 0.000 0.994 5 I CA -0.983 60.440 61.300 0.204 0.000 1.144 5 I CB 2.150 40.285 38.000 0.225 0.000 1.314 5 I HN 0.319 nan 8.210 nan 0.000 0.445 6 V N 6.830 126.822 119.914 0.130 0.000 2.384 6 V HA 0.355 4.475 4.120 -0.000 0.000 0.287 6 V C -0.149 176.003 176.094 0.097 0.000 1.020 6 V CA -0.670 61.691 62.300 0.101 0.000 0.850 6 V CB 1.771 33.674 31.823 0.134 0.000 0.987 6 V HN 0.373 nan 8.190 nan 0.000 0.436 7 V N 4.457 124.331 119.914 -0.065 0.000 2.370 7 V HA 0.406 4.526 4.120 -0.000 0.000 0.283 7 V C 0.953 177.118 176.094 0.119 0.000 1.023 7 V CA 0.165 62.471 62.300 0.009 0.000 0.857 7 V CB 1.655 33.350 31.823 -0.214 0.000 0.985 7 V HN 1.025 nan 8.190 nan 0.000 0.443 8 T N 0.379 115.034 114.554 0.168 0.000 3.084 8 T HA 0.346 4.696 4.350 -0.000 0.000 0.270 8 T C 0.566 175.347 174.700 0.135 0.000 1.008 8 T CA 0.352 62.536 62.100 0.139 0.000 0.900 8 T CB 0.368 69.302 68.868 0.110 0.000 1.084 8 T HN 0.771 nan 8.240 nan 0.000 0.538 9 G N 2.450 111.361 108.800 0.185 0.000 2.454 9 G HA2 0.700 4.660 3.960 -0.000 0.000 0.329 9 G HA3 0.700 4.660 3.960 -0.000 0.000 0.329 9 G C -3.026 172.016 174.900 0.236 0.000 1.177 9 G CA -2.053 43.158 45.100 0.185 0.000 0.951 9 G HN 0.060 nan 8.290 nan 0.000 0.485 10 P HA 0.164 nan 4.420 nan 0.000 0.273 10 P C 0.867 178.321 177.300 0.256 0.000 1.250 10 P CA 0.247 63.515 63.100 0.280 0.000 0.793 10 P CB 1.418 33.257 31.700 0.230 0.000 1.011 11 A N 0.998 123.977 122.820 0.264 0.000 1.902 11 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 11 A C 0.798 178.534 177.584 0.254 0.000 1.181 11 A CA 1.538 53.743 52.037 0.279 0.000 0.623 11 A CB -1.069 18.068 19.000 0.230 0.000 0.818 11 A HN 0.663 nan 8.150 nan 0.000 0.443 12 Y N -2.118 118.231 120.300 0.082 0.000 2.391 12 Y HA 0.500 5.050 4.550 -0.000 0.000 0.341 12 Y C 0.715 176.631 175.900 0.028 0.000 0.965 12 Y CA -0.138 57.992 58.100 0.049 0.000 1.067 12 Y CB 1.721 40.188 38.460 0.013 0.000 1.199 12 Y HN 0.384 nan 8.280 nan 0.000 0.450 13 G N 2.712 111.134 108.800 -0.629 0.000 3.514 13 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.197 13 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.197 13 G C -0.029 174.723 174.900 -0.246 0.000 1.098 13 G CA 0.104 44.986 45.100 -0.364 0.000 0.884 13 G HN 1.156 nan 8.290 nan 0.000 0.433 14 T N -2.407 112.062 114.554 -0.142 0.000 2.838 14 T HA 0.641 4.991 4.350 -0.000 0.000 0.292 14 T C 0.492 175.181 174.700 -0.018 0.000 1.113 14 T CA 0.459 62.525 62.100 -0.058 0.000 1.008 14 T CB 2.198 71.074 68.868 0.013 0.000 1.259 14 T HN 0.141 nan 8.240 nan 0.000 0.520 15 Q N -0.676 119.138 119.800 0.023 0.000 2.408 15 Q HA 0.004 4.343 4.340 -0.000 0.000 0.205 15 Q C 1.828 177.905 176.000 0.128 0.000 0.919 15 Q CA 0.108 55.947 55.803 0.060 0.000 0.932 15 Q CB 0.056 28.824 28.738 0.050 0.000 1.058 15 Q HN 0.608 nan 8.270 nan 0.000 0.517 16 Q N 0.084 119.978 119.800 0.157 0.000 2.062 16 Q HA -0.234 4.106 4.340 -0.000 0.000 0.209 16 Q C 1.953 178.113 176.000 0.268 0.000 0.996 16 Q CA 1.836 57.786 55.803 0.246 0.000 0.859 16 Q CB -0.322 28.553 28.738 0.229 0.000 0.920 16 Q HN 0.461 nan 8.270 nan 0.000 0.415 17 A N 0.378 123.367 122.820 0.282 0.000 1.933 17 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 17 A C 2.435 180.240 177.584 0.369 0.000 1.175 17 A CA 1.725 54.014 52.037 0.420 0.000 0.628 17 A CB -0.410 18.899 19.000 0.515 0.000 0.814 17 A HN 0.305 nan 8.150 nan 0.000 0.444 18 S N 0.402 116.234 115.700 0.220 0.000 2.355 18 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 18 S C 2.391 177.040 174.600 0.082 0.000 1.031 18 S CA 1.670 59.944 58.200 0.124 0.000 0.993 18 S CB -0.388 62.852 63.200 0.068 0.000 0.859 18 S HN 0.891 nan 8.310 nan 0.000 0.453 19 S N 2.399 118.143 115.700 0.073 0.000 2.383 19 S HA 0.042 4.512 4.470 -0.000 0.000 0.227 19 S C 2.068 176.510 174.600 -0.264 0.000 1.026 19 S CA 0.839 59.063 58.200 0.040 0.000 0.981 19 S CB -0.631 62.704 63.200 0.226 0.000 0.818 19 S HN 0.497 nan 8.310 nan 0.000 0.472 20 A N 1.337 123.795 122.820 -0.604 0.000 1.933 20 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 20 A C 1.950 179.422 177.584 -0.187 0.000 1.175 20 A CA 1.491 52.874 52.037 -1.091 0.000 0.628 20 A CB -1.051 17.605 19.000 -0.573 0.000 0.814 20 A HN 0.567 nan 8.150 nan 0.000 0.444 21 F N 0.638 120.502 119.950 -0.144 0.000 2.146 21 F HA -0.158 4.369 4.527 -0.000 0.000 0.298 21 F C 2.426 178.101 175.800 -0.208 0.000 1.096 21 F CA 2.112 59.918 58.000 -0.323 0.000 1.275 21 F CB -0.343 38.271 39.000 -0.643 0.000 1.008 21 F HN 0.303 nan 8.300 nan 0.000 0.480 22 Q N -1.062 118.627 119.800 -0.186 0.000 2.167 22 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 22 Q C 2.125 178.012 176.000 -0.189 0.000 0.970 22 Q CA 1.547 57.217 55.803 -0.221 0.000 0.855 22 Q CB -0.432 28.262 28.738 -0.073 0.000 0.911 22 Q HN 0.547 nan 8.270 nan 0.000 0.438 23 F N 1.023 120.814 119.950 -0.265 0.000 2.163 23 F HA -0.096 4.431 4.527 -0.000 0.000 0.297 23 F C 2.112 177.764 175.800 -0.246 0.000 1.094 23 F CA 1.150 59.037 58.000 -0.188 0.000 1.290 23 F CB -0.254 38.674 39.000 -0.120 0.000 1.017 23 F HN -0.018 nan 8.300 nan 0.000 0.483 24 A N 0.279 122.974 122.820 -0.208 0.000 1.877 24 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 24 A C 2.171 179.501 177.584 -0.423 0.000 1.186 24 A CA 1.773 53.648 52.037 -0.271 0.000 0.620 24 A CB -0.834 18.110 19.000 -0.094 0.000 0.822 24 A HN 0.550 nan 8.150 nan 0.000 0.443 25 Q N -0.658 118.832 119.800 -0.516 0.000 2.084 25 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 25 Q C 2.460 178.237 176.000 -0.371 0.000 0.978 25 Q CA 1.528 57.053 55.803 -0.463 0.000 0.844 25 Q CB -0.466 27.967 28.738 -0.508 0.000 0.898 25 Q HN 0.682 nan 8.270 nan 0.000 0.426 26 A N 1.535 124.125 122.820 -0.383 0.000 1.898 26 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 26 A C 2.190 179.543 177.584 -0.385 0.000 1.181 26 A CA 1.546 53.381 52.037 -0.338 0.000 0.620 26 A CB -0.611 18.203 19.000 -0.311 0.000 0.819 26 A HN 0.386 nan 8.150 nan 0.000 0.442 27 L N -1.283 119.592 121.223 -0.580 0.000 2.056 27 L HA 0.006 4.345 4.340 -0.000 0.000 0.207 27 L C 2.105 178.800 176.870 -0.291 0.000 1.078 27 L CA 1.685 56.207 54.840 -0.530 0.000 0.749 27 L CB -0.831 40.644 42.059 -0.975 0.000 0.901 27 L HN 0.300 nan 8.230 nan 0.000 0.433 28 I N 0.751 121.126 120.570 -0.326 0.000 2.252 28 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 28 I C 2.780 178.755 176.117 -0.237 0.000 1.102 28 I CA 1.179 62.310 61.300 -0.281 0.000 1.385 28 I CB -0.634 37.108 38.000 -0.430 0.000 1.064 28 I HN 0.440 nan 8.210 nan 0.000 0.414 29 A N -0.200 122.480 122.820 -0.233 0.000 2.015 29 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 29 A C 1.742 179.236 177.584 -0.150 0.000 1.163 29 A CA 1.782 53.718 52.037 -0.168 0.000 0.646 29 A CB -0.475 18.433 19.000 -0.154 0.000 0.806 29 A HN 0.359 nan 8.150 nan 0.000 0.448 30 D N -1.662 118.638 120.400 -0.167 0.000 2.325 30 D HA 0.318 4.958 4.640 -0.000 0.000 0.234 30 D C 1.216 177.335 176.300 -0.301 0.000 1.122 30 D CA 0.957 54.857 54.000 -0.166 0.000 0.850 30 D CB -0.265 40.483 40.800 -0.086 0.000 0.921 30 D HN 0.475 nan 8.370 nan 0.000 0.513 31 G N 0.223 108.869 108.800 -0.257 0.000 2.176 31 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.253 31 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.253 31 G C 0.356 175.075 174.900 -0.302 0.000 0.979 31 G CA 0.061 44.998 45.100 -0.273 0.000 0.641 31 G HN 0.453 nan 8.290 nan 0.000 0.530 32 H N 0.369 119.409 119.070 -0.051 0.000 2.509 32 H HA 0.559 5.115 4.556 -0.000 0.000 0.359 32 H C 0.259 175.595 175.328 0.013 0.000 1.253 32 H CA 0.180 56.241 56.048 0.023 0.000 1.373 32 H CB 1.242 31.039 29.762 0.058 0.000 1.555 32 H HN 0.472 nan 8.280 nan 0.000 0.586 33 E N 1.382 121.729 120.200 0.245 0.000 2.151 33 E HA 0.222 4.572 4.350 -0.000 0.000 0.275 33 E C -1.118 175.597 176.600 0.193 0.000 0.936 33 E CA -0.927 55.565 56.400 0.153 0.000 0.777 33 E CB 0.876 30.652 29.700 0.128 0.000 1.108 33 E HN 0.172 nan 8.360 nan 0.000 0.401 34 L N 5.159 126.450 121.223 0.114 0.000 2.315 34 L HA 0.210 4.550 4.340 -0.000 0.000 0.278 34 L C 0.953 177.904 176.870 0.135 0.000 1.088 34 L CA 0.421 55.342 54.840 0.136 0.000 0.899 34 L CB 0.420 42.517 42.059 0.064 0.000 1.277 34 L HN 0.699 nan 8.230 nan 0.000 0.431 35 S N 2.669 118.459 115.700 0.150 0.000 2.353 35 S HA -0.044 4.426 4.470 -0.000 0.000 0.222 35 S C 0.766 175.432 174.600 0.111 0.000 1.035 35 S CA 1.182 59.451 58.200 0.114 0.000 1.025 35 S CB -0.003 63.256 63.200 0.098 0.000 0.902 35 S HN 0.925 nan 8.310 nan 0.000 0.440 36 S N -1.581 114.193 115.700 0.124 0.000 2.615 36 S HA 0.601 5.071 4.470 -0.000 0.000 0.268 36 S C -1.502 173.161 174.600 0.105 0.000 1.146 36 S CA -0.881 57.389 58.200 0.116 0.000 0.818 36 S CB 1.669 64.939 63.200 0.116 0.000 1.111 36 S HN 0.203 nan 8.310 nan 0.000 0.465 37 V N 1.906 121.853 119.914 0.056 0.000 2.444 37 V HA 0.603 4.723 4.120 -0.000 0.000 0.294 37 V C -1.244 174.743 176.094 -0.179 0.000 1.022 37 V CA -0.481 61.745 62.300 -0.124 0.000 0.850 37 V CB 1.187 32.831 31.823 -0.299 0.000 0.992 37 V HN 0.845 nan 8.190 nan 0.000 0.426 38 F N 5.611 125.380 119.950 -0.302 0.000 2.404 38 F HA 0.692 5.219 4.527 -0.000 0.000 0.354 38 F C -0.646 174.972 175.800 -0.303 0.000 1.122 38 F CA -0.865 57.029 58.000 -0.177 0.000 1.080 38 F CB 0.902 39.850 39.000 -0.085 0.000 1.131 38 F HN 0.370 nan 8.300 nan 0.000 0.471 39 F N 7.117 126.768 119.950 -0.498 0.000 2.404 39 F HA 0.379 4.906 4.527 -0.000 0.000 0.354 39 F C -0.731 174.902 175.800 -0.277 0.000 1.122 39 F CA -0.575 57.255 58.000 -0.284 0.000 1.080 39 F CB 0.750 39.592 39.000 -0.263 0.000 1.131 39 F HN 0.382 nan 8.300 nan 0.000 0.471 40 Y N 3.325 123.614 120.300 -0.019 0.000 2.609 40 Y HA 0.676 5.226 4.550 -0.000 0.000 0.342 40 Y C 0.459 176.382 175.900 0.037 0.000 1.058 40 Y CA -1.814 56.312 58.100 0.044 0.000 1.055 40 Y CB 1.279 39.910 38.460 0.284 0.000 1.292 40 Y HN 0.725 nan 8.280 nan 0.000 0.476 41 R N 0.367 120.596 120.500 -0.452 0.000 3.878 41 R HA -0.290 4.050 4.340 -0.000 0.000 0.446 41 R C 0.764 176.945 176.300 -0.198 0.000 0.241 41 R CA 1.490 57.366 56.100 -0.372 0.000 1.411 41 R CB -0.961 29.175 30.300 -0.274 0.000 1.019 41 R HN 0.707 nan 8.270 nan 0.000 0.555 42 E N 0.724 120.866 120.200 -0.096 0.000 2.401 42 E HA -0.031 4.319 4.350 -0.000 0.000 0.199 42 E C 1.785 178.399 176.600 0.023 0.000 1.023 42 E CA 1.252 57.638 56.400 -0.023 0.000 0.859 42 E CB -0.323 29.473 29.700 0.158 0.000 0.780 42 E HN 0.608 nan 8.360 nan 0.000 0.523 43 G N 0.624 109.457 108.800 0.055 0.000 2.470 43 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 43 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 43 G C 1.697 176.651 174.900 0.090 0.000 1.121 43 G CA 1.006 46.213 45.100 0.178 0.000 0.766 43 G HN 0.377 nan 8.290 nan 0.000 0.553 44 V N -2.382 117.460 119.914 -0.121 0.000 2.720 44 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 44 V C 2.266 178.159 176.094 -0.336 0.000 1.082 44 V CA 1.151 63.287 62.300 -0.273 0.000 1.101 44 V CB -1.056 30.576 31.823 -0.317 0.000 0.693 44 V HN 0.323 nan 8.190 nan 0.000 0.479 45 Y N 1.630 121.860 120.300 -0.117 0.000 2.483 45 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 45 Y C 2.519 178.311 175.900 -0.179 0.000 1.143 45 Y CA 0.961 58.989 58.100 -0.119 0.000 1.289 45 Y CB -1.050 37.394 38.460 -0.028 0.000 0.983 45 Y HN 0.370 nan 8.280 nan 0.000 0.556 46 N N -0.276 118.360 118.700 -0.107 0.000 2.453 46 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 46 N C 1.417 176.543 175.510 -0.640 0.000 1.041 46 N CA 1.002 53.935 53.050 -0.196 0.000 0.900 46 N CB 0.009 38.342 38.487 -0.257 0.000 0.961 46 N HN 0.319 nan 8.380 nan 0.000 0.443 47 A N 0.242 122.487 122.820 -0.958 0.000 2.423 47 A HA 0.067 4.387 4.320 -0.000 0.000 0.246 47 A C 0.536 177.778 177.584 -0.571 0.000 1.278 47 A CA -0.361 50.845 52.037 -1.385 0.000 0.903 47 A CB -0.041 18.010 19.000 -1.582 0.000 0.997 47 A HN 0.030 nan 8.150 nan 0.000 0.510 48 N N 1.141 119.667 118.700 -0.289 0.000 2.402 48 N HA -0.002 4.738 4.740 -0.000 0.000 0.259 48 N C 0.945 176.400 175.510 -0.093 0.000 1.167 48 N CA -0.013 52.963 53.050 -0.123 0.000 0.949 48 N CB 0.574 39.059 38.487 -0.004 0.000 1.212 48 N HN 0.359 nan 8.380 nan 0.000 0.493 49 Q N 3.740 123.491 119.800 -0.082 0.000 2.181 49 Q HA -0.097 4.243 4.340 -0.000 0.000 0.205 49 Q C 1.055 177.036 176.000 -0.032 0.000 0.980 49 Q CA 1.222 57.001 55.803 -0.041 0.000 0.862 49 Q CB 0.146 28.868 28.738 -0.027 0.000 0.905 49 Q HN 0.740 nan 8.270 nan 0.000 0.429 50 L N 0.699 121.901 121.223 -0.034 0.000 2.552 50 L HA 0.011 4.351 4.340 -0.000 0.000 0.227 50 L C 0.765 177.611 176.870 -0.039 0.000 1.146 50 L CA 0.049 54.869 54.840 -0.033 0.000 0.858 50 L CB -0.441 41.601 42.059 -0.029 0.000 0.969 50 L HN -0.085 nan 8.230 nan 0.000 0.451 51 T N 0.735 115.266 114.554 -0.038 0.000 2.822 51 T HA 0.007 4.357 4.350 -0.000 0.000 0.288 51 T C 0.596 175.262 174.700 -0.056 0.000 0.991 51 T CA 0.448 62.522 62.100 -0.043 0.000 1.176 51 T CB 0.281 69.136 68.868 -0.022 0.000 0.951 51 T HN 0.135 nan 8.240 nan 0.000 0.526 52 S N 5.270 120.926 115.700 -0.074 0.000 2.252 52 S HA 0.320 4.790 4.470 -0.000 0.000 0.187 52 S C -1.736 172.800 174.600 -0.106 0.000 1.587 52 S CA -1.109 57.043 58.200 -0.081 0.000 1.215 52 S CB 0.609 63.766 63.200 -0.071 0.000 1.085 52 S HN 0.646 nan 8.310 nan 0.000 0.466 53 P HA 0.487 nan 4.420 nan 0.000 0.274 53 P C -0.098 177.142 177.300 -0.100 0.000 1.246 53 P CA -0.484 62.540 63.100 -0.126 0.000 0.795 53 P CB 0.604 32.246 31.700 -0.097 0.000 1.006 54 A N 0.777 123.541 122.820 -0.095 0.000 2.386 54 A HA 0.104 4.424 4.320 -0.000 0.000 0.246 54 A C 1.794 179.349 177.584 -0.049 0.000 1.089 54 A CA 0.391 52.389 52.037 -0.065 0.000 0.790 54 A CB -0.393 18.575 19.000 -0.054 0.000 1.042 54 A HN 0.609 nan 8.150 nan 0.000 0.497 55 S N -0.337 115.340 115.700 -0.038 0.000 2.419 55 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 55 S C 1.073 175.663 174.600 -0.016 0.000 1.016 55 S CA 1.677 59.859 58.200 -0.031 0.000 0.974 55 S CB -0.476 62.709 63.200 -0.025 0.000 0.786 55 S HN 0.817 nan 8.310 nan 0.000 0.492 56 D N 0.345 120.742 120.400 -0.006 0.000 2.358 56 D HA 0.131 4.771 4.640 -0.000 0.000 0.224 56 D C -0.031 176.290 176.300 0.035 0.000 1.123 56 D CA -0.115 53.894 54.000 0.015 0.000 0.833 56 D CB -0.256 40.552 40.800 0.014 0.000 0.946 56 D HN 0.446 nan 8.370 nan 0.000 0.505 57 E N -0.133 120.084 120.200 0.027 0.000 2.207 57 E HA 0.291 4.641 4.350 -0.000 0.000 0.270 57 E C -0.920 175.730 176.600 0.085 0.000 0.927 57 E CA -1.154 55.285 56.400 0.066 0.000 0.799 57 E CB 1.689 31.407 29.700 0.030 0.000 1.172 57 E HN -0.031 nan 8.360 nan 0.000 0.404 58 F N 2.426 122.369 119.950 -0.011 0.000 2.578 58 F HA -0.028 4.499 4.527 -0.000 0.000 0.381 58 F C 0.554 176.318 175.800 -0.061 0.000 1.069 58 F CA 0.050 58.024 58.000 -0.044 0.000 1.231 58 F CB 0.392 39.360 39.000 -0.054 0.000 1.086 58 F HN 0.303 nan 8.300 nan 0.000 0.564 59 D N 6.556 126.512 120.400 -0.740 0.000 2.522 59 D HA 0.040 4.680 4.640 -0.000 0.000 0.218 59 D C 1.050 176.914 176.300 -0.726 0.000 1.149 59 D CA -0.118 53.563 54.000 -0.532 0.000 0.981 59 D CB 0.146 40.709 40.800 -0.396 0.000 1.041 59 D HN 0.578 nan 8.370 nan 0.000 0.518 60 L N 3.832 124.806 121.223 -0.415 0.000 2.042 60 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 60 L C 1.985 178.742 176.870 -0.188 0.000 1.076 60 L CA 1.551 56.202 54.840 -0.315 0.000 0.749 60 L CB -0.465 41.611 42.059 0.029 0.000 0.893 60 L HN 0.259 nan 8.230 nan 0.000 0.432 61 V N -0.348 119.581 119.914 0.024 0.000 2.332 61 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 61 V C 2.735 178.923 176.094 0.157 0.000 1.055 61 V CA 2.111 64.532 62.300 0.201 0.000 1.038 61 V CB -0.652 31.228 31.823 0.095 0.000 0.651 61 V HN 0.408 nan 8.190 nan 0.000 0.450 62 R N 0.073 120.548 120.500 -0.042 0.000 2.148 62 R HA 0.110 4.450 4.340 -0.000 0.000 0.223 62 R C 2.280 178.520 176.300 -0.101 0.000 1.088 62 R CA 1.163 57.232 56.100 -0.051 0.000 0.985 62 R CB -0.897 29.335 30.300 -0.112 0.000 0.880 62 R HN 0.532 nan 8.270 nan 0.000 0.451 63 A N -0.285 122.349 122.820 -0.310 0.000 1.908 63 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 63 A C 1.779 179.288 177.584 -0.125 0.000 1.181 63 A CA 1.283 53.069 52.037 -0.418 0.000 0.627 63 A CB -0.917 17.446 19.000 -1.061 0.000 0.818 63 A HN 0.472 nan 8.150 nan 0.000 0.445 64 W N -0.319 120.979 121.300 -0.003 0.000 2.355 64 W HA -0.191 4.468 4.660 -0.000 0.000 0.309 64 W C 2.686 179.191 176.519 -0.023 0.000 1.206 64 W CA 1.293 58.707 57.345 0.115 0.000 1.284 64 W CB -0.286 29.275 29.460 0.168 0.000 1.145 64 W HN 0.521 nan 8.180 nan 0.000 0.502 65 Q N 0.849 120.760 119.800 0.185 0.000 2.077 65 Q HA -0.354 3.986 4.340 -0.000 0.000 0.206 65 Q C 2.294 178.335 176.000 0.068 0.000 0.989 65 Q CA 2.201 58.036 55.803 0.053 0.000 0.853 65 Q CB -0.550 28.235 28.738 0.079 0.000 0.907 65 Q HN 0.407 nan 8.270 nan 0.000 0.418 66 Q N -0.164 119.688 119.800 0.087 0.000 2.124 66 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 66 Q C 2.147 178.228 176.000 0.134 0.000 0.977 66 Q CA 1.307 57.160 55.803 0.084 0.000 0.850 66 Q CB -0.093 28.691 28.738 0.078 0.000 0.901 66 Q HN 0.465 nan 8.270 nan 0.000 0.429 67 L N 1.460 122.828 121.223 0.242 0.000 2.083 67 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 67 L C 2.072 179.072 176.870 0.216 0.000 1.083 67 L CA 1.962 56.987 54.840 0.307 0.000 0.752 67 L CB -0.820 41.503 42.059 0.440 0.000 0.899 67 L HN 0.349 nan 8.230 nan 0.000 0.433 68 N N -0.233 118.554 118.700 0.144 0.000 2.106 68 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 68 N C 1.786 177.322 175.510 0.044 0.000 1.029 68 N CA 1.438 54.532 53.050 0.072 0.000 0.848 68 N CB 0.030 38.507 38.487 -0.017 0.000 1.007 68 N HN 0.463 nan 8.380 nan 0.000 0.423 69 A N 0.937 123.772 122.820 0.026 0.000 1.902 69 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 69 A C 2.177 179.738 177.584 -0.037 0.000 1.181 69 A CA 1.599 53.636 52.037 -0.001 0.000 0.623 69 A CB -0.751 18.249 19.000 -0.001 0.000 0.818 69 A HN 0.613 nan 8.150 nan 0.000 0.443 70 Q N -1.978 117.775 119.800 -0.078 0.000 2.163 70 Q HA -0.101 4.238 4.340 -0.000 0.000 0.198 70 Q C 0.987 176.748 176.000 -0.399 0.000 0.954 70 Q CA 1.035 56.687 55.803 -0.252 0.000 0.851 70 Q CB 0.030 28.559 28.738 -0.348 0.000 0.928 70 Q HN 0.792 nan 8.270 nan 0.000 0.459 71 H N -1.709 117.384 119.070 0.038 0.000 2.784 71 H HA 0.247 4.803 4.556 -0.000 0.000 0.273 71 H C 0.709 176.060 175.328 0.039 0.000 1.112 71 H CA 0.538 56.605 56.048 0.033 0.000 1.162 71 H CB 1.270 31.051 29.762 0.031 0.000 1.586 71 H HN 0.481 nan 8.280 nan 0.000 0.548 72 G N 1.697 110.559 108.800 0.103 0.000 2.203 72 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 72 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 72 G C 0.399 175.357 174.900 0.096 0.000 1.012 72 G CA 0.553 45.702 45.100 0.081 0.000 0.749 72 G HN 0.229 nan 8.290 nan 0.000 0.512 73 V N 0.764 120.755 119.914 0.128 0.000 2.521 73 V HA 0.497 4.616 4.120 -0.000 0.000 0.286 73 V C 1.142 177.291 176.094 0.092 0.000 1.034 73 V CA -0.025 62.350 62.300 0.124 0.000 1.045 73 V CB 1.001 32.924 31.823 0.166 0.000 0.974 73 V HN 1.062 nan 8.190 nan 0.000 0.480 74 A N 6.907 129.778 122.820 0.086 0.000 2.409 74 A HA 0.594 4.914 4.320 -0.000 0.000 0.267 74 A C -0.217 177.416 177.584 0.081 0.000 1.127 74 A CA -0.306 51.773 52.037 0.070 0.000 0.795 74 A CB -0.110 18.938 19.000 0.080 0.000 1.061 74 A HN 0.832 nan 8.150 nan 0.000 0.502 75 L N 3.883 125.130 121.223 0.040 0.000 2.297 75 L HA 0.267 4.607 4.340 -0.000 0.000 0.277 75 L C -0.288 176.690 176.870 0.180 0.000 1.040 75 L CA -0.148 54.747 54.840 0.092 0.000 0.867 75 L CB 0.356 42.213 42.059 -0.336 0.000 1.244 75 L HN 0.746 nan 8.230 nan 0.000 0.433 76 N N 3.731 122.556 118.700 0.209 0.000 2.422 76 N HA 0.525 5.265 4.740 -0.000 0.000 0.266 76 N C -0.942 174.519 175.510 -0.082 0.000 1.007 76 N CA -0.673 52.443 53.050 0.109 0.000 0.941 76 N CB 1.873 40.476 38.487 0.194 0.000 1.115 76 N HN 0.306 nan 8.380 nan 0.000 0.492 77 I N 1.844 122.362 120.570 -0.087 0.000 2.378 77 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 77 I C 0.058 176.045 176.117 -0.217 0.000 0.992 77 I CA -1.121 60.061 61.300 -0.196 0.000 1.154 77 I CB 1.141 39.062 38.000 -0.131 0.000 1.315 77 I HN 0.598 nan 8.210 nan 0.000 0.448 78 C N 7.730 126.861 119.300 -0.282 0.000 2.662 78 C HA 0.136 4.596 4.460 -0.000 0.000 0.402 78 C C 2.203 177.209 174.990 0.025 0.000 1.397 78 C CA 0.095 59.103 59.018 -0.017 0.000 1.575 78 C CB -1.042 26.809 27.740 0.184 0.000 2.406 78 C HN 0.793 nan 8.230 nan 0.000 0.609 79 V N 5.464 125.397 119.914 0.031 0.000 2.282 79 V HA -0.121 3.999 4.120 -0.000 0.000 0.249 79 V C 2.402 178.512 176.094 0.027 0.000 1.057 79 V CA 2.467 64.778 62.300 0.018 0.000 1.032 79 V CB -1.580 30.257 31.823 0.024 0.000 0.645 79 V HN 1.016 nan 8.190 nan 0.000 0.447 80 A N 0.694 123.552 122.820 0.062 0.000 1.898 80 A HA 0.114 4.434 4.320 -0.000 0.000 0.216 80 A C 2.528 180.146 177.584 0.057 0.000 1.181 80 A CA 2.477 54.552 52.037 0.064 0.000 0.620 80 A CB -1.180 17.875 19.000 0.091 0.000 0.819 80 A HN 1.061 nan 8.150 nan 0.000 0.442 81 A N -0.238 122.646 122.820 0.105 0.000 1.933 81 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 81 A C 2.462 180.005 177.584 -0.069 0.000 1.175 81 A CA 1.968 54.025 52.037 0.033 0.000 0.628 81 A CB -0.883 18.178 19.000 0.102 0.000 0.814 81 A HN 0.998 nan 8.150 nan 0.000 0.444 82 A N -0.663 122.118 122.820 -0.065 0.000 1.898 82 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 82 A C 1.990 179.521 177.584 -0.088 0.000 1.181 82 A CA 1.541 53.504 52.037 -0.124 0.000 0.620 82 A CB -0.506 18.425 19.000 -0.115 0.000 0.819 82 A HN 0.373 nan 8.150 nan 0.000 0.442 83 L N 0.005 121.201 121.223 -0.044 0.000 2.012 83 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 83 L C 2.555 179.411 176.870 -0.024 0.000 1.073 83 L CA 1.836 56.660 54.840 -0.026 0.000 0.748 83 L CB -0.948 41.107 42.059 -0.007 0.000 0.891 83 L HN 0.361 nan 8.230 nan 0.000 0.431 84 R N -0.881 119.603 120.500 -0.027 0.000 2.193 84 R HA -0.085 4.255 4.340 -0.000 0.000 0.229 84 R C 1.432 177.716 176.300 -0.025 0.000 1.110 84 R CA 0.855 56.942 56.100 -0.022 0.000 0.988 84 R CB -0.142 30.144 30.300 -0.025 0.000 0.871 84 R HN 0.358 nan 8.270 nan 0.000 0.458 85 R N -0.628 119.835 120.500 -0.062 0.000 2.546 85 R HA 0.141 4.481 4.340 -0.000 0.000 0.320 85 R C 0.350 176.670 176.300 0.033 0.000 1.021 85 R CA 0.352 56.428 56.100 -0.041 0.000 1.088 85 R CB 1.263 31.390 30.300 -0.288 0.000 1.278 85 R HN 0.246 nan 8.270 nan 0.000 0.557 86 G N 1.138 109.943 108.800 0.008 0.000 2.246 86 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.273 86 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.273 86 G C -0.198 174.708 174.900 0.010 0.000 1.055 86 G CA 0.061 45.175 45.100 0.023 0.000 0.851 86 G HN 0.160 nan 8.290 nan 0.000 0.500 87 V N 0.558 120.449 119.914 -0.039 0.000 2.349 87 V HA 0.704 4.824 4.120 -0.000 0.000 0.284 87 V C 0.428 176.481 176.094 -0.069 0.000 1.014 87 V CA -0.181 62.079 62.300 -0.067 0.000 0.826 87 V CB 1.554 33.296 31.823 -0.135 0.000 1.009 87 V HN 1.206 nan 8.190 nan 0.000 0.431 88 V N 1.573 121.457 119.914 -0.050 0.000 3.078 88 V HA 0.841 4.961 4.120 -0.000 0.000 0.311 88 V C -0.827 175.248 176.094 -0.032 0.000 1.138 88 V CA -0.814 61.464 62.300 -0.037 0.000 1.007 88 V CB 2.369 34.179 31.823 -0.021 0.000 1.045 88 V HN 0.728 nan 8.190 nan 0.000 0.432 89 D N 0.623 121.010 120.400 -0.022 0.000 2.478 89 D HA 0.260 4.900 4.640 -0.000 0.000 0.263 89 D C 0.856 177.153 176.300 -0.006 0.000 1.153 89 D CA -0.006 53.987 54.000 -0.013 0.000 1.038 89 D CB 1.609 42.407 40.800 -0.004 0.000 1.120 89 D HN 0.818 nan 8.370 nan 0.000 0.564 90 E N -0.433 119.766 120.200 -0.002 0.000 2.070 90 E HA -0.214 4.135 4.350 -0.000 0.000 0.197 90 E C 1.505 178.106 176.600 0.001 0.000 1.004 90 E CA 2.002 58.402 56.400 -0.000 0.000 0.805 90 E CB -0.097 29.604 29.700 0.002 0.000 0.744 90 E HN 0.570 nan 8.360 nan 0.000 0.451 91 T N 0.620 115.176 114.554 0.003 0.000 2.708 91 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 91 T C 1.588 176.289 174.700 0.003 0.000 1.037 91 T CA 1.558 63.660 62.100 0.004 0.000 1.146 91 T CB -0.276 68.595 68.868 0.006 0.000 0.865 91 T HN 0.288 nan 8.240 nan 0.000 0.435 92 E N 0.949 121.150 120.200 0.001 0.000 2.077 92 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 92 E C 2.555 179.155 176.600 -0.001 0.000 0.989 92 E CA 0.938 57.338 56.400 -0.000 0.000 0.800 92 E CB -0.228 29.470 29.700 -0.003 0.000 0.746 92 E HN 0.481 nan 8.360 nan 0.000 0.452 93 A N 1.071 123.889 122.820 -0.003 0.000 1.933 93 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 93 A C 2.394 179.978 177.584 -0.001 0.000 1.175 93 A CA 1.713 53.749 52.037 -0.002 0.000 0.628 93 A CB -1.064 17.934 19.000 -0.004 0.000 0.814 93 A HN 0.373 nan 8.150 nan 0.000 0.444 94 G N -0.760 108.040 108.800 0.000 0.000 2.418 94 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 94 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 94 G C 1.781 176.682 174.900 0.002 0.000 1.158 94 G CA 0.828 45.929 45.100 0.001 0.000 0.771 94 G HN 0.533 nan 8.290 nan 0.000 0.545 95 R N -0.397 120.104 120.500 0.002 0.000 2.092 95 R HA 0.136 4.476 4.340 -0.000 0.000 0.231 95 R C 2.369 178.670 176.300 0.003 0.000 1.119 95 R CA 0.627 56.728 56.100 0.003 0.000 0.970 95 R CB -0.296 30.006 30.300 0.004 0.000 0.864 95 R HN 0.338 nan 8.270 nan 0.000 0.440 96 L N -0.527 120.697 121.223 0.002 0.000 2.554 96 L HA 0.139 4.479 4.340 -0.000 0.000 0.226 96 L C 1.089 177.959 176.870 0.001 0.000 1.137 96 L CA 0.424 55.265 54.840 0.002 0.000 0.863 96 L CB 0.101 42.160 42.059 0.001 0.000 0.985 96 L HN 0.435 nan 8.230 nan 0.000 0.451 97 G N 0.768 109.568 108.800 0.001 0.000 2.153 97 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 97 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 97 G C 0.163 175.063 174.900 0.000 0.000 0.994 97 G CA -0.094 45.007 45.100 0.001 0.000 0.698 97 G HN 0.244 nan 8.290 nan 0.000 0.521 98 L N -0.327 120.896 121.223 -0.000 0.000 2.371 98 L HA 0.572 4.912 4.340 -0.000 0.000 0.272 98 L C 1.843 178.712 176.870 -0.002 0.000 1.124 98 L CA -0.130 54.710 54.840 -0.001 0.000 0.816 98 L CB 1.245 43.303 42.059 -0.002 0.000 1.129 98 L HN 0.162 nan 8.230 nan 0.000 0.448 99 A N 1.757 124.576 122.820 -0.002 0.000 2.167 99 A HA 0.082 4.401 4.320 -0.000 0.000 0.214 99 A C 0.843 178.425 177.584 -0.004 0.000 1.151 99 A CA 1.004 53.039 52.037 -0.003 0.000 0.735 99 A CB -0.264 18.734 19.000 -0.003 0.000 0.802 99 A HN 0.779 nan 8.150 nan 0.000 0.467 100 S N -2.101 113.597 115.700 -0.004 0.000 2.672 100 S HA 0.698 5.168 4.470 -0.000 0.000 0.271 100 S C -0.504 174.091 174.600 -0.007 0.000 1.171 100 S CA 0.054 58.250 58.200 -0.006 0.000 0.817 100 S CB 1.250 64.447 63.200 -0.007 0.000 1.150 100 S HN 1.067 nan 8.310 nan 0.000 0.478 101 S N -0.196 115.499 115.700 -0.009 0.000 2.685 101 S HA 0.746 5.216 4.470 -0.000 0.000 0.282 101 S C -1.078 173.512 174.600 -0.017 0.000 1.159 101 S CA -0.465 57.728 58.200 -0.012 0.000 0.833 101 S CB 1.451 64.645 63.200 -0.011 0.000 1.151 101 S HN 1.262 nan 8.310 nan 0.000 0.485 102 N N -0.128 118.557 118.700 -0.025 0.000 2.361 102 N HA 0.152 4.892 4.740 -0.000 0.000 0.253 102 N C -1.065 174.411 175.510 -0.057 0.000 1.413 102 N CA -0.352 52.678 53.050 -0.034 0.000 0.821 102 N CB -0.378 38.091 38.487 -0.030 0.000 1.380 102 N HN 0.538 nan 8.380 nan 0.000 0.493 103 L N 1.745 122.936 121.223 -0.053 0.000 2.313 103 L HA 0.350 4.690 4.340 -0.000 0.000 0.282 103 L C 0.472 177.322 176.870 -0.033 0.000 1.092 103 L CA -0.134 54.660 54.840 -0.077 0.000 0.831 103 L CB 0.905 42.935 42.059 -0.048 0.000 1.159 103 L HN 0.193 nan 8.230 nan 0.000 0.442 104 Q N 3.712 123.479 119.800 -0.056 0.000 2.311 104 Q HA 0.064 4.404 4.340 -0.000 0.000 0.272 104 Q C -0.379 175.748 176.000 0.211 0.000 1.012 104 Q CA 0.253 56.103 55.803 0.080 0.000 0.891 104 Q CB 0.603 29.408 28.738 0.112 0.000 1.201 104 Q HN 0.614 nan 8.270 nan 0.000 0.391 105 Q N 2.867 122.748 119.800 0.136 0.000 2.286 105 Q HA 0.205 4.544 4.340 -0.000 0.000 0.290 105 Q C 0.372 176.445 176.000 0.121 0.000 1.049 105 Q CA 1.683 57.551 55.803 0.107 0.000 0.923 105 Q CB 0.209 28.984 28.738 0.060 0.000 1.183 105 Q HN 0.980 nan 8.270 nan 0.000 0.383 106 G N 3.649 112.492 108.800 0.072 0.000 2.278 106 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.210 106 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.210 106 G C -0.269 174.546 174.900 -0.141 0.000 1.000 106 G CA -0.241 44.835 45.100 -0.040 0.000 0.635 106 G HN 0.500 nan 8.290 nan 0.000 0.495 107 F N 1.918 121.856 119.950 -0.021 0.000 2.397 107 F HA 0.655 5.182 4.527 -0.000 0.000 0.331 107 F C 0.617 176.398 175.800 -0.032 0.000 1.090 107 F CA -0.030 57.936 58.000 -0.056 0.000 1.065 107 F CB 2.103 41.016 39.000 -0.145 0.000 1.184 107 F HN -0.084 nan 8.300 nan 0.000 0.499 108 T N 4.617 119.267 114.554 0.160 0.000 2.809 108 T HA 0.359 4.709 4.350 -0.000 0.000 0.284 108 T C -0.488 174.258 174.700 0.077 0.000 0.992 108 T CA -0.665 61.493 62.100 0.096 0.000 0.957 108 T CB 0.865 69.778 68.868 0.075 0.000 0.942 108 T HN 0.105 nan 8.240 nan 0.000 0.439 109 L N 3.953 125.206 121.223 0.050 0.000 2.456 109 L HA 0.527 4.867 4.340 -0.000 0.000 0.272 109 L C 0.923 177.819 176.870 0.044 0.000 1.189 109 L CA 0.583 55.439 54.840 0.026 0.000 0.846 109 L CB 0.263 42.331 42.059 0.015 0.000 1.111 109 L HN 0.990 nan 8.230 nan 0.000 0.475 110 S N 0.764 116.494 115.700 0.049 0.000 2.643 110 S HA 0.815 5.284 4.470 -0.000 0.000 0.270 110 S C -0.338 174.328 174.600 0.111 0.000 1.166 110 S CA -0.392 57.861 58.200 0.088 0.000 0.815 110 S CB 1.318 64.600 63.200 0.137 0.000 1.139 110 S HN 0.758 nan 8.310 nan 0.000 0.472 111 G N -0.403 108.464 108.800 0.111 0.000 2.522 111 G HA2 0.548 4.507 3.960 -0.000 0.000 0.304 111 G HA3 0.548 4.507 3.960 -0.000 0.000 0.304 111 G C 0.416 175.387 174.900 0.119 0.000 1.210 111 G CA -1.108 44.048 45.100 0.092 0.000 0.960 111 G HN 0.744 nan 8.290 nan 0.000 0.497 112 L N 0.588 121.825 121.223 0.024 0.000 2.362 112 L HA 0.019 4.359 4.340 -0.000 0.000 0.219 112 L C 2.903 179.653 176.870 -0.201 0.000 1.134 112 L CA 0.819 55.577 54.840 -0.136 0.000 0.807 112 L CB -0.199 41.754 42.059 -0.176 0.000 0.927 112 L HN 0.715 nan 8.230 nan 0.000 0.447 113 G N -0.268 108.478 108.800 -0.090 0.000 2.462 113 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.220 113 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.220 113 G C 1.713 176.551 174.900 -0.104 0.000 1.121 113 G CA 0.770 45.817 45.100 -0.087 0.000 0.758 113 G HN 0.478 nan 8.290 nan 0.000 0.559 114 A N 0.058 122.835 122.820 -0.072 0.000 2.014 114 A HA 0.224 4.544 4.320 -0.000 0.000 0.218 114 A C 2.235 179.679 177.584 -0.233 0.000 1.163 114 A CA 1.351 53.363 52.037 -0.041 0.000 0.652 114 A CB -0.206 18.886 19.000 0.153 0.000 0.808 114 A HN 0.415 nan 8.150 nan 0.000 0.449 115 L N -0.350 120.501 121.223 -0.621 0.000 2.044 115 L HA 0.100 4.440 4.340 -0.000 0.000 0.205 115 L C 2.584 179.206 176.870 -0.414 0.000 1.075 115 L CA 2.087 56.401 54.840 -0.876 0.000 0.747 115 L CB -0.891 40.317 42.059 -1.419 0.000 0.903 115 L HN 0.280 nan 8.230 nan 0.000 0.435 116 A N -0.664 121.965 122.820 -0.318 0.000 1.902 116 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 116 A C 2.257 179.760 177.584 -0.135 0.000 1.181 116 A CA 1.784 53.706 52.037 -0.191 0.000 0.623 116 A CB -0.766 18.144 19.000 -0.149 0.000 0.818 116 A HN 0.528 nan 8.150 nan 0.000 0.443 117 E N 0.140 120.269 120.200 -0.118 0.000 2.110 117 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 117 E C 2.021 178.582 176.600 -0.065 0.000 0.988 117 E CA 1.506 57.863 56.400 -0.073 0.000 0.804 117 E CB -0.453 29.218 29.700 -0.049 0.000 0.745 117 E HN 0.487 nan 8.360 nan 0.000 0.458 118 A N -0.342 122.430 122.820 -0.079 0.000 1.930 118 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 118 A C 2.383 179.930 177.584 -0.062 0.000 1.175 118 A CA 1.734 53.740 52.037 -0.052 0.000 0.627 118 A CB -0.552 18.424 19.000 -0.040 0.000 0.815 118 A HN 0.264 nan 8.150 nan 0.000 0.443 119 S N -0.161 115.484 115.700 -0.091 0.000 2.383 119 S HA -0.022 4.448 4.470 -0.000 0.000 0.227 119 S C 1.711 176.269 174.600 -0.070 0.000 1.026 119 S CA 1.278 59.428 58.200 -0.084 0.000 0.981 119 S CB -0.329 62.809 63.200 -0.102 0.000 0.818 119 S HN 0.508 nan 8.310 nan 0.000 0.472 120 L N 1.099 122.281 121.223 -0.067 0.000 2.270 120 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 120 L C 2.556 179.399 176.870 -0.046 0.000 1.104 120 L CA 1.364 56.171 54.840 -0.054 0.000 0.804 120 L CB -0.540 41.489 42.059 -0.051 0.000 0.937 120 L HN 0.459 nan 8.230 nan 0.000 0.450 121 T N -5.336 109.192 114.554 -0.043 0.000 2.990 121 T HA 0.136 4.486 4.350 -0.000 0.000 0.250 121 T C 0.777 175.455 174.700 -0.037 0.000 1.041 121 T CA -0.320 61.760 62.100 -0.034 0.000 1.010 121 T CB -0.353 68.502 68.868 -0.022 0.000 1.003 121 T HN 0.068 nan 8.240 nan 0.000 0.499 122 C N 2.736 122.008 119.300 -0.046 0.000 2.520 122 C HA 0.368 4.828 4.460 -0.000 0.000 0.376 122 C C 1.781 176.708 174.990 -0.105 0.000 1.268 122 C CA -0.532 58.449 59.018 -0.060 0.000 2.414 122 C CB 0.934 28.645 27.740 -0.049 0.000 2.521 122 C HN 0.495 nan 8.230 nan 0.000 0.618 123 D N 0.500 120.809 120.400 -0.152 0.000 2.117 123 D HA -0.015 4.625 4.640 -0.000 0.000 0.198 123 D C 0.754 176.889 176.300 -0.274 0.000 0.982 123 D CA 1.346 55.228 54.000 -0.196 0.000 0.828 123 D CB 0.221 40.888 40.800 -0.223 0.000 0.967 123 D HN 0.460 nan 8.370 nan 0.000 0.464 124 R N -0.137 120.110 120.500 -0.422 0.000 2.771 124 R HA 0.564 4.904 4.340 -0.000 0.000 0.274 124 R C -0.994 175.170 176.300 -0.226 0.000 0.987 124 R CA -0.763 55.082 56.100 -0.425 0.000 0.908 124 R CB 2.580 32.381 30.300 -0.832 0.000 1.213 124 R HN -0.218 nan 8.270 nan 0.000 0.468 125 V N 2.114 121.978 119.914 -0.084 0.000 2.525 125 V HA 0.401 4.521 4.120 -0.000 0.000 0.299 125 V C -0.571 175.552 176.094 0.050 0.000 1.034 125 V CA -0.799 61.511 62.300 0.016 0.000 0.863 125 V CB 2.257 34.067 31.823 -0.022 0.000 0.999 125 V HN 0.420 nan 8.190 nan 0.000 0.423 126 V N 4.905 124.897 119.914 0.130 0.000 2.378 126 V HA 0.439 4.559 4.120 -0.000 0.000 0.288 126 V C -0.104 175.990 176.094 0.000 0.000 1.016 126 V CA -0.542 61.764 62.300 0.011 0.000 0.840 126 V CB 1.619 33.427 31.823 -0.025 0.000 0.994 126 V HN 0.923 nan 8.190 nan 0.000 0.431 127 Q N 3.604 123.321 119.800 -0.137 0.000 2.274 127 Q HA 0.604 4.944 4.340 -0.000 0.000 0.256 127 Q C -1.643 174.210 176.000 -0.245 0.000 0.927 127 Q CA -0.217 55.539 55.803 -0.078 0.000 0.939 127 Q CB 1.005 29.705 28.738 -0.063 0.000 1.201 127 Q HN 0.621 nan 8.270 nan 0.000 0.426 128 F N 0.000 119.937 119.950 -0.022 0.000 2.286 128 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 128 F CA 0.000 58.002 58.000 0.002 0.000 1.383 128 F CB 0.000 39.020 39.000 0.033 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574