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 1dn0_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQWGAG LLKPSETLSL TcAVYGGSFS DYYWSWIRQP PGKGLEWIGE DATA SEQUENCE INHSGSTNYN PSLKSRVTIS VDTSKNQFSL KLSSVTAADT AVYYcARPPH DATA SEQUENCE DTSGHYWNYW GQGTLVTVSS GSASAPTLFP LVSCXXXXXX TSSVAVGcLA DATA SEQUENCE QDFLPDSITF SWKYKNNSDI SSTRGFPSVL RGGKYAATSQ VLLPSKDVXX DATA SEQUENCE XTDEHVVcKV QHPNGNKEKN VPLPV 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.002 0.000 1.382 1 E CA 0.000 56.480 56.400 0.134 0.000 0.976 1 E CB 0.000 29.825 29.700 0.208 0.000 0.812 2 V N 2.233 122.057 119.914 -0.150 0.000 2.808 2 V HA 0.577 4.694 4.120 -0.004 0.000 0.308 2 V C -1.182 174.795 176.094 -0.194 0.000 1.099 2 V CA -0.901 61.172 62.300 -0.379 0.000 0.920 2 V CB 2.137 33.396 31.823 -0.939 0.000 1.014 2 V HN 0.016 nan 8.190 nan 0.000 0.425 3 Q N 4.329 124.100 119.800 -0.047 0.000 2.337 3 Q HA 0.695 5.032 4.340 -0.004 0.000 0.266 3 Q C -1.241 174.708 176.000 -0.085 0.000 1.023 3 Q CA -0.479 55.351 55.803 0.045 0.000 0.829 3 Q CB 2.883 31.745 28.738 0.208 0.000 1.306 3 Q HN 0.658 nan 8.270 nan 0.000 0.449 4 L N 1.706 122.902 121.223 -0.044 0.000 2.349 4 L HA 0.500 4.838 4.340 -0.004 0.000 0.278 4 L C -0.307 176.512 176.870 -0.085 0.000 0.996 4 L CA -1.031 53.722 54.840 -0.145 0.000 0.825 4 L CB 1.727 43.765 42.059 -0.034 0.000 1.243 4 L HN 0.434 nan 8.230 nan 0.000 0.412 5 Q N 3.447 123.152 119.800 -0.158 0.000 2.322 5 Q HA 0.419 4.756 4.340 -0.004 0.000 0.265 5 Q C -1.175 174.847 176.000 0.037 0.000 0.985 5 Q CA -0.375 55.465 55.803 0.062 0.000 0.849 5 Q CB 1.789 30.674 28.738 0.246 0.000 1.274 5 Q HN 0.612 nan 8.270 nan 0.000 0.449 6 Q N 2.674 122.526 119.800 0.087 0.000 2.297 6 Q HA 0.835 5.173 4.340 -0.004 0.000 0.269 6 Q C -0.822 175.311 176.000 0.222 0.000 1.051 6 Q CA -0.982 54.814 55.803 -0.013 0.000 0.869 6 Q CB 1.934 30.691 28.738 0.031 0.000 1.346 6 Q HN 0.714 nan 8.270 nan 0.000 0.457 7 W N -1.555 119.759 121.300 0.024 0.000 2.989 7 W HA 0.745 5.403 4.660 -0.004 0.000 0.344 7 W C -1.129 175.367 176.519 -0.038 0.000 1.233 7 W CA -0.385 56.958 57.345 -0.004 0.000 1.187 7 W CB 0.646 30.101 29.460 -0.009 0.000 1.443 7 W HN 1.016 nan 8.180 nan 0.000 0.573 8 G N -0.066 108.879 108.800 0.241 0.000 2.337 8 G HA2 0.540 4.497 3.960 -0.004 0.000 0.310 8 G HA3 0.540 4.497 3.960 -0.004 0.000 0.310 8 G C -1.003 173.911 174.900 0.024 0.000 1.534 8 G CA -0.362 44.784 45.100 0.076 0.000 0.982 8 G HN 1.698 nan 8.290 nan 0.000 0.672 9 A N -0.174 122.638 122.820 -0.013 0.000 2.561 9 A HA 0.521 4.839 4.320 -0.004 0.000 0.251 9 A C 1.647 179.204 177.584 -0.046 0.000 1.062 9 A CA 1.461 53.483 52.037 -0.024 0.000 0.761 9 A CB 0.280 19.258 19.000 -0.036 0.000 0.986 9 A HN 2.273 nan 8.150 nan 0.000 0.510 10 G N 1.300 110.088 108.800 -0.020 0.000 2.985 10 G HA2 0.373 4.331 3.960 -0.004 0.000 0.209 10 G HA3 0.373 4.331 3.960 -0.004 0.000 0.209 10 G C 0.041 174.939 174.900 -0.004 0.000 1.165 10 G CA 0.472 45.561 45.100 -0.017 0.000 0.776 10 G HN 0.709 nan 8.290 nan 0.000 0.541 11 L N 0.255 121.476 121.223 -0.003 0.000 2.464 11 L HA 0.754 5.092 4.340 -0.004 0.000 0.266 11 L C -1.248 175.623 176.870 0.001 0.000 0.965 11 L CA -0.703 54.147 54.840 0.017 0.000 0.833 11 L CB 1.948 44.031 42.059 0.040 0.000 1.296 11 L HN -0.053 nan 8.230 nan 0.000 0.405 12 L N 3.088 124.313 121.223 0.004 0.000 2.491 12 L HA 0.611 4.949 4.340 -0.004 0.000 0.254 12 L C -0.828 176.042 176.870 -0.000 0.000 1.048 12 L CA -0.998 53.836 54.840 -0.010 0.000 0.855 12 L CB 2.362 44.401 42.059 -0.034 0.000 1.466 12 L HN 0.459 nan 8.230 nan 0.000 0.409 13 K N 0.593 120.989 120.400 -0.007 0.000 2.208 13 K HA 0.512 4.830 4.320 -0.004 0.000 0.247 13 K C -2.574 174.020 176.600 -0.010 0.000 0.953 13 K CA -1.825 54.459 56.287 -0.005 0.000 0.837 13 K CB 1.688 34.185 32.500 -0.005 0.000 1.131 13 K HN 0.173 nan 8.250 nan 0.000 0.431 14 P HA -0.164 nan 4.420 nan 0.000 0.263 14 P C 0.151 177.442 177.300 -0.014 0.000 1.175 14 P CA 1.007 64.101 63.100 -0.010 0.000 0.761 14 P CB 0.499 32.194 31.700 -0.008 0.000 0.794 15 S N -0.150 115.540 115.700 -0.018 0.000 2.154 15 S HA -0.202 4.265 4.470 -0.004 0.000 0.247 15 S C 0.365 174.948 174.600 -0.028 0.000 1.170 15 S CA 0.798 58.986 58.200 -0.021 0.000 1.419 15 S CB -2.186 61.004 63.200 -0.018 0.000 1.768 15 S HN 0.533 nan 8.310 nan 0.000 0.587 16 E N 1.693 121.875 120.200 -0.031 0.000 2.421 16 E HA 0.470 4.818 4.350 -0.004 0.000 0.253 16 E C 0.452 177.019 176.600 -0.054 0.000 1.277 16 E CA 0.267 56.644 56.400 -0.039 0.000 0.968 16 E CB 0.357 30.035 29.700 -0.038 0.000 1.040 16 E HN 0.519 nan 8.360 nan 0.000 0.512 17 T N -0.119 114.396 114.554 -0.066 0.000 2.792 17 T HA 0.335 4.683 4.350 -0.004 0.000 0.280 17 T C -0.616 174.011 174.700 -0.123 0.000 0.990 17 T CA -1.099 60.947 62.100 -0.089 0.000 0.960 17 T CB 0.712 69.528 68.868 -0.086 0.000 0.939 17 T HN 0.260 nan 8.240 nan 0.000 0.439 18 L N 3.840 124.964 121.223 -0.165 0.000 2.410 18 L HA 0.669 5.007 4.340 -0.004 0.000 0.273 18 L C -0.111 176.594 176.870 -0.276 0.000 1.152 18 L CA 0.416 55.110 54.840 -0.244 0.000 0.855 18 L CB 0.768 42.626 42.059 -0.336 0.000 1.129 18 L HN 0.769 nan 8.230 nan 0.000 0.463 19 S N 5.893 121.429 115.700 -0.275 0.000 2.707 19 S HA 0.754 5.221 4.470 -0.004 0.000 0.303 19 S C -0.899 173.504 174.600 -0.330 0.000 1.132 19 S CA -0.649 57.386 58.200 -0.275 0.000 1.046 19 S CB 0.235 63.336 63.200 -0.166 0.000 1.004 19 S HN 0.682 nan 8.310 nan 0.000 0.483 20 L N 3.040 123.970 121.223 -0.488 0.000 2.333 20 L HA 0.732 5.069 4.340 -0.004 0.000 0.263 20 L C -0.272 176.258 176.870 -0.566 0.000 1.014 20 L CA -0.752 53.763 54.840 -0.541 0.000 0.820 20 L CB 2.694 44.310 42.059 -0.739 0.000 1.352 20 L HN 0.490 nan 8.230 nan 0.000 0.421 21 T N -0.145 114.053 114.554 -0.594 0.000 2.903 21 T HA 0.423 4.771 4.350 -0.004 0.000 0.299 21 T C -1.589 172.663 174.700 -0.747 0.000 1.093 21 T CA -0.417 61.269 62.100 -0.690 0.000 1.002 21 T CB 2.094 70.357 68.868 -1.008 0.000 1.127 21 T HN 0.637 nan 8.240 nan 0.000 0.488 22 c N 2.516 120.677 118.600 -0.730 0.000 2.481 22 c HA 0.874 5.441 4.570 -0.004 0.000 0.324 22 c C -0.505 173.173 174.090 -0.686 0.000 1.170 22 c CA -0.280 55.580 56.329 -0.781 0.000 1.361 22 c CB -0.600 41.243 42.510 -1.112 0.000 1.977 22 c HN 1.080 nan 8.230 nan 0.000 0.459 23 A N 4.987 127.489 122.820 -0.529 0.000 2.330 23 A HA 0.787 5.104 4.320 -0.004 0.000 0.327 23 A C -0.909 176.271 177.584 -0.673 0.000 1.155 23 A CA -0.371 51.395 52.037 -0.452 0.000 0.803 23 A CB 1.185 20.092 19.000 -0.156 0.000 1.208 23 A HN 0.930 nan 8.150 nan 0.000 0.477 24 V N 2.882 122.435 119.914 -0.601 0.000 2.394 24 V HA 0.367 4.484 4.120 -0.004 0.000 0.282 24 V C -1.108 174.766 176.094 -0.367 0.000 1.031 24 V CA -0.112 61.885 62.300 -0.506 0.000 0.881 24 V CB 0.588 32.203 31.823 -0.348 0.000 0.982 24 V HN 0.769 nan 8.190 nan 0.000 0.451 25 Y N 2.809 123.085 120.300 -0.041 0.000 2.326 25 Y HA 0.718 5.266 4.550 -0.004 0.000 0.331 25 Y C 0.698 176.580 175.900 -0.029 0.000 0.962 25 Y CA -0.500 57.584 58.100 -0.026 0.000 1.167 25 Y CB 2.161 40.615 38.460 -0.010 0.000 1.148 25 Y HN 0.932 nan 8.280 nan 0.000 0.463 26 G N 1.095 109.972 108.800 0.128 0.000 2.587 26 G HA2 0.386 4.343 3.960 -0.004 0.000 0.686 26 G HA3 0.386 4.343 3.960 -0.004 0.000 0.686 26 G C -0.113 174.818 174.900 0.052 0.000 1.236 26 G CA -0.347 44.791 45.100 0.063 0.000 0.820 26 G HN 1.414 nan 8.290 nan 0.000 0.645 27 G N -0.424 108.411 108.800 0.059 0.000 2.682 27 G HA2 0.266 4.223 3.960 -0.004 0.000 0.256 27 G HA3 0.266 4.223 3.960 -0.004 0.000 0.256 27 G C 0.667 175.662 174.900 0.159 0.000 1.333 27 G CA 1.008 46.165 45.100 0.096 0.000 0.904 27 G HN 2.398 nan 8.290 nan 0.000 0.569 28 S N -1.626 114.217 115.700 0.237 0.000 2.654 28 S HA 0.648 5.116 4.470 -0.004 0.000 0.283 28 S C 0.683 175.542 174.600 0.432 0.000 1.180 28 S CA 0.409 58.765 58.200 0.260 0.000 1.021 28 S CB 1.249 64.554 63.200 0.175 0.000 1.018 28 S HN 1.292 nan 8.310 nan 0.000 0.532 29 F N 2.725 122.794 119.950 0.199 0.000 2.776 29 F HA 0.410 4.935 4.527 -0.004 0.000 0.300 29 F C 0.853 176.853 175.800 0.334 0.000 1.116 29 F CA -0.096 58.078 58.000 0.290 0.000 1.375 29 F CB -0.028 39.013 39.000 0.068 0.000 1.109 29 F HN 0.454 nan 8.300 nan 0.000 0.585 30 S N 1.199 116.943 115.700 0.072 0.000 2.601 30 S HA 0.133 4.600 4.470 -0.004 0.000 0.271 30 S C 0.376 174.809 174.600 -0.280 0.000 1.305 30 S CA 0.006 58.022 58.200 -0.307 0.000 1.022 30 S CB 0.874 63.753 63.200 -0.535 0.000 0.940 30 S HN 0.437 nan 8.310 nan 0.000 0.525 31 D N -0.968 119.348 120.400 -0.139 0.000 2.527 31 D HA -0.200 4.437 4.640 -0.004 0.000 0.160 31 D C -0.155 175.884 176.300 -0.435 0.000 1.646 31 D CA 1.800 55.669 54.000 -0.219 0.000 1.652 31 D CB -1.191 39.420 40.800 -0.315 0.000 1.337 31 D HN 0.644 nan 8.370 nan 0.000 0.432 32 Y N -0.129 119.935 120.300 -0.393 0.000 2.578 32 Y HA 0.164 4.712 4.550 -0.004 0.000 0.339 32 Y C 0.801 176.235 175.900 -0.776 0.000 1.231 32 Y CA 0.137 57.859 58.100 -0.630 0.000 1.461 32 Y CB 0.211 38.086 38.460 -0.975 0.000 1.323 32 Y HN -0.062 nan 8.280 nan 0.000 0.590 33 Y N 1.179 121.184 120.300 -0.491 0.000 2.367 33 Y HA 0.151 4.698 4.550 -0.005 0.000 0.342 33 Y C -0.736 174.822 175.900 -0.570 0.000 0.979 33 Y CA -0.860 57.003 58.100 -0.395 0.000 1.161 33 Y CB 0.363 38.695 38.460 -0.213 0.000 1.155 33 Y HN 0.538 nan 8.280 nan 0.000 0.503 34 W N 2.851 123.962 121.300 -0.315 0.000 2.311 34 W HA 0.448 5.106 4.660 -0.003 0.000 0.310 34 W C 0.083 176.363 176.519 -0.399 0.000 1.274 34 W CA -0.114 56.821 57.345 -0.682 0.000 1.215 34 W CB 0.967 29.340 29.460 -1.812 0.000 1.227 34 W HN 0.346 nan 8.180 nan 0.000 0.523 35 S N 1.940 117.594 115.700 -0.077 0.000 2.638 35 S HA 0.552 5.020 4.470 -0.004 0.000 0.298 35 S C -1.400 173.113 174.600 -0.145 0.000 1.111 35 S CA -0.655 57.573 58.200 0.047 0.000 1.027 35 S CB 1.054 64.318 63.200 0.108 0.000 1.064 35 S HN 0.405 nan 8.310 nan 0.000 0.525 36 W N 1.353 122.717 121.300 0.106 0.000 2.632 36 W HA 0.731 5.390 4.660 -0.003 0.000 0.328 36 W C -0.608 175.882 176.519 -0.048 0.000 1.044 36 W CA -0.388 57.003 57.345 0.077 0.000 1.225 36 W CB 0.951 30.477 29.460 0.109 0.000 1.396 36 W HN 0.355 nan 8.180 nan 0.000 0.499 37 I N 3.315 124.036 120.570 0.252 0.000 2.802 37 I HA 0.533 4.701 4.170 -0.004 0.000 0.298 37 I C -0.300 175.942 176.117 0.208 0.000 1.176 37 I CA -1.345 60.066 61.300 0.186 0.000 1.025 37 I CB 2.412 40.487 38.000 0.124 0.000 1.243 37 I HN 0.453 nan 8.210 nan 0.000 0.424 38 R N 3.551 124.087 120.500 0.060 0.000 2.869 38 R HA 0.757 5.095 4.340 -0.004 0.000 0.263 38 R C -1.531 174.748 176.300 -0.034 0.000 1.066 38 R CA -0.895 55.093 56.100 -0.186 0.000 0.960 38 R CB 2.274 32.081 30.300 -0.821 0.000 1.221 38 R HN 0.624 nan 8.270 nan 0.000 0.474 39 Q N 1.217 120.962 119.800 -0.092 0.000 2.444 39 Q HA 0.375 4.713 4.340 -0.004 0.000 0.239 39 Q C -2.782 173.210 176.000 -0.013 0.000 0.853 39 Q CA -1.798 54.019 55.803 0.024 0.000 0.856 39 Q CB 2.798 31.633 28.738 0.161 0.000 1.413 39 Q HN 0.443 nan 8.270 nan 0.000 0.437 40 P HA 0.153 nan 4.420 nan 0.000 0.271 40 P C -2.545 174.782 177.300 0.045 0.000 1.216 40 P CA -0.869 62.243 63.100 0.020 0.000 0.776 40 P CB 0.267 31.983 31.700 0.027 0.000 0.881 41 P HA -0.037 nan 4.420 nan 0.000 0.260 41 P C 1.054 178.394 177.300 0.067 0.000 1.172 41 P CA 1.579 64.721 63.100 0.071 0.000 0.760 41 P CB -0.056 31.700 31.700 0.092 0.000 0.773 42 G N 1.763 110.601 108.800 0.064 0.000 2.184 42 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.264 42 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.264 42 G C 0.339 175.270 174.900 0.051 0.000 0.975 42 G CA 0.223 45.358 45.100 0.058 0.000 0.642 42 G HN 0.524 nan 8.290 nan 0.000 0.536 43 K N 0.112 120.543 120.400 0.051 0.000 2.380 43 K HA 0.695 5.013 4.320 -0.004 0.000 0.243 43 K C 0.871 177.503 176.600 0.054 0.000 1.071 43 K CA -0.182 56.134 56.287 0.049 0.000 0.942 43 K CB 0.491 33.019 32.500 0.047 0.000 1.324 43 K HN 0.323 nan 8.250 nan 0.000 0.517 44 G N 0.217 109.051 108.800 0.057 0.000 2.535 44 G HA2 0.506 4.464 3.960 -0.004 0.000 0.303 44 G HA3 0.506 4.464 3.960 -0.004 0.000 0.303 44 G C -0.541 174.411 174.900 0.085 0.000 1.237 44 G CA -0.751 44.389 45.100 0.066 0.000 0.986 44 G HN 0.234 nan 8.290 nan 0.000 0.494 45 L N -0.143 121.145 121.223 0.109 0.000 2.371 45 L HA 0.443 4.781 4.340 -0.004 0.000 0.272 45 L C 0.460 177.432 176.870 0.169 0.000 1.124 45 L CA -0.171 54.758 54.840 0.149 0.000 0.816 45 L CB 1.338 43.509 42.059 0.187 0.000 1.129 45 L HN 0.564 nan 8.230 nan 0.000 0.448 46 E N 1.682 121.984 120.200 0.169 0.000 2.234 46 E HA 0.195 4.542 4.350 -0.004 0.000 0.266 46 E C -1.769 174.988 176.600 0.262 0.000 0.877 46 E CA -0.831 55.685 56.400 0.194 0.000 0.758 46 E CB 1.307 31.076 29.700 0.115 0.000 1.170 46 E HN 0.521 nan 8.360 nan 0.000 0.415 47 W N 6.758 128.137 121.300 0.133 0.000 2.316 47 W HA 0.340 4.998 4.660 -0.003 0.000 0.311 47 W C -0.319 176.296 176.519 0.160 0.000 1.217 47 W CA -0.370 57.057 57.345 0.138 0.000 1.199 47 W CB 0.588 30.173 29.460 0.209 0.000 1.202 47 W HN 0.649 nan 8.180 nan 0.000 0.528 48 I N 4.453 124.761 120.570 -0.437 0.000 2.512 48 I HA 0.367 4.535 4.170 -0.004 0.000 0.247 48 I C 1.406 177.056 176.117 -0.778 0.000 1.094 48 I CA 0.877 61.935 61.300 -0.404 0.000 1.427 48 I CB -0.430 37.526 38.000 -0.073 0.000 1.149 48 I HN 0.588 nan 8.210 nan 0.000 0.438 49 G N 0.441 108.624 108.800 -1.030 0.000 2.428 49 G HA2 0.478 4.436 3.960 -0.004 0.000 0.304 49 G HA3 0.478 4.436 3.960 -0.004 0.000 0.304 49 G C -1.890 172.912 174.900 -0.164 0.000 1.303 49 G CA -0.462 44.174 45.100 -0.774 0.000 0.825 49 G HN 0.216 nan 8.290 nan 0.000 0.484 50 E N -1.537 118.725 120.200 0.103 0.000 2.423 50 E HA 0.748 5.096 4.350 -0.004 0.000 0.280 50 E C -1.854 174.889 176.600 0.239 0.000 1.030 50 E CA -0.999 55.582 56.400 0.301 0.000 0.812 50 E CB 2.661 32.671 29.700 0.517 0.000 1.313 50 E HN 0.817 nan 8.360 nan 0.000 0.456 51 I N 1.754 122.483 120.570 0.265 0.000 2.775 51 I HA 0.309 4.477 4.170 -0.004 0.000 0.295 51 I C -1.817 174.307 176.117 0.013 0.000 1.287 51 I CA -0.727 60.690 61.300 0.195 0.000 1.029 51 I CB 2.106 40.204 38.000 0.162 0.000 1.282 51 I HN 0.795 nan 8.210 nan 0.000 0.426 52 N N 4.604 123.162 118.700 -0.236 0.000 2.563 52 N HA 0.257 4.995 4.740 -0.004 0.000 0.288 52 N C 0.819 176.212 175.510 -0.195 0.000 1.246 52 N CA -0.229 52.543 53.050 -0.463 0.000 0.946 52 N CB 0.159 38.008 38.487 -1.063 0.000 1.213 52 N HN 0.671 nan 8.380 nan 0.000 0.578 53 H N -1.692 117.251 119.070 -0.213 0.000 2.518 53 H HA 0.076 4.629 4.556 -0.004 0.000 0.289 53 H C 0.115 175.441 175.328 -0.004 0.000 1.051 53 H CA 1.197 57.211 56.048 -0.058 0.000 1.280 53 H CB -0.345 29.413 29.762 -0.007 0.000 1.380 53 H HN 0.445 nan 8.280 nan 0.000 0.566 54 S N -0.349 114.972 115.700 -0.631 0.000 2.562 54 S HA 0.233 4.700 4.470 -0.004 0.000 0.221 54 S C 1.745 176.257 174.600 -0.147 0.000 0.975 54 S CA 0.559 58.520 58.200 -0.399 0.000 0.918 54 S CB 0.252 63.210 63.200 -0.404 0.000 0.772 54 S HN 0.887 nan 8.310 nan 0.000 0.531 55 G N 1.204 109.948 108.800 -0.093 0.000 2.195 55 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.224 55 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.224 55 G C 0.142 175.058 174.900 0.026 0.000 0.990 55 G CA -0.061 45.040 45.100 0.003 0.000 0.639 55 G HN 0.455 nan 8.290 nan 0.000 0.514 56 S N 1.858 117.561 115.700 0.005 0.000 2.516 56 S HA 0.514 4.981 4.470 -0.004 0.000 0.282 56 S C 0.658 175.369 174.600 0.185 0.000 1.286 56 S CA 0.750 59.009 58.200 0.098 0.000 1.066 56 S CB 1.055 64.347 63.200 0.154 0.000 0.884 56 S HN 1.181 nan 8.310 nan 0.000 0.491 57 T N 1.211 115.811 114.554 0.077 0.000 2.912 57 T HA 0.578 4.925 4.350 -0.004 0.000 0.288 57 T C -0.787 173.800 174.700 -0.188 0.000 1.030 57 T CA -1.108 60.932 62.100 -0.100 0.000 1.020 57 T CB 1.060 69.711 68.868 -0.361 0.000 1.056 57 T HN 0.421 nan 8.240 nan 0.000 0.480 58 N N 1.210 119.749 118.700 -0.269 0.000 2.410 58 N HA 0.355 5.092 4.740 -0.004 0.000 0.287 58 N C -1.741 173.648 175.510 -0.201 0.000 1.044 58 N CA -0.414 52.572 53.050 -0.107 0.000 0.881 58 N CB 1.930 40.477 38.487 0.099 0.000 1.405 58 N HN 0.672 nan 8.380 nan 0.000 0.490 59 Y N 0.165 120.526 120.300 0.101 0.000 2.446 59 Y HA 0.295 4.843 4.550 -0.003 0.000 0.338 59 Y C 0.845 176.748 175.900 0.005 0.000 1.055 59 Y CA -1.083 56.974 58.100 -0.072 0.000 1.101 59 Y CB 1.419 39.857 38.460 -0.037 0.000 1.221 59 Y HN 0.376 nan 8.280 nan 0.000 0.460 60 N N 4.655 123.374 118.700 0.032 0.000 2.452 60 N HA 0.066 4.804 4.740 -0.004 0.000 0.266 60 N C -1.794 173.805 175.510 0.148 0.000 1.175 60 N CA -1.806 51.358 53.050 0.190 0.000 0.945 60 N CB 1.166 39.725 38.487 0.121 0.000 1.063 60 N HN 0.364 nan 8.380 nan 0.000 0.472 61 P HA -0.120 nan 4.420 nan 0.000 0.228 61 P C 0.948 178.288 177.300 0.067 0.000 1.151 61 P CA 0.847 64.007 63.100 0.101 0.000 0.770 61 P CB 0.054 31.813 31.700 0.099 0.000 0.786 62 S N -0.986 114.761 115.700 0.078 0.000 2.474 62 S HA -0.046 4.421 4.470 -0.004 0.000 0.235 62 S C 1.693 176.308 174.600 0.025 0.000 0.997 62 S CA 0.784 59.017 58.200 0.056 0.000 0.949 62 S CB -1.012 62.233 63.200 0.074 0.000 0.766 62 S HN 0.186 nan 8.310 nan 0.000 0.517 63 L N -0.851 120.375 121.223 0.005 0.000 2.993 63 L HA 0.383 4.721 4.340 -0.004 0.000 0.264 63 L C 2.061 178.873 176.870 -0.097 0.000 1.154 63 L CA -0.122 54.695 54.840 -0.037 0.000 0.972 63 L CB -0.055 41.979 42.059 -0.041 0.000 1.373 63 L HN 0.101 nan 8.230 nan 0.000 0.564 64 K N 1.180 121.523 120.400 -0.096 0.000 2.117 64 K HA -0.307 4.011 4.320 -0.004 0.000 0.215 64 K C 2.130 178.615 176.600 -0.192 0.000 1.053 64 K CA 2.518 58.695 56.287 -0.183 0.000 0.935 64 K CB -0.081 32.390 32.500 -0.049 0.000 0.719 64 K HN 0.389 nan 8.250 nan 0.000 0.460 65 S N 0.366 116.003 115.700 -0.104 0.000 2.380 65 S HA -0.228 4.239 4.470 -0.004 0.000 0.229 65 S C 1.725 176.262 174.600 -0.105 0.000 1.043 65 S CA 1.816 59.967 58.200 -0.083 0.000 1.038 65 S CB -0.409 62.762 63.200 -0.048 0.000 0.872 65 S HN 0.425 nan 8.310 nan 0.000 0.456 66 R N -0.058 120.372 120.500 -0.116 0.000 2.335 66 R HA 0.407 4.744 4.340 -0.004 0.000 0.210 66 R C -0.277 175.929 176.300 -0.157 0.000 0.892 66 R CA -0.047 55.985 56.100 -0.113 0.000 1.048 66 R CB 0.332 30.586 30.300 -0.077 0.000 1.067 66 R HN 0.182 nan 8.270 nan 0.000 0.524 67 V N 1.123 120.892 119.914 -0.242 0.000 2.539 67 V HA 0.321 4.438 4.120 -0.004 0.000 0.292 67 V C -0.207 175.658 176.094 -0.382 0.000 1.045 67 V CA -0.043 62.082 62.300 -0.291 0.000 0.945 67 V CB 1.925 33.565 31.823 -0.305 0.000 0.993 67 V HN 0.123 nan 8.190 nan 0.000 0.464 68 T N 6.010 120.448 114.554 -0.192 0.000 3.031 68 T HA 0.564 4.911 4.350 -0.004 0.000 0.305 68 T C -0.663 174.089 174.700 0.086 0.000 0.985 68 T CA -0.157 61.911 62.100 -0.053 0.000 1.008 68 T CB 0.812 69.657 68.868 -0.039 0.000 1.005 68 T HN 0.346 nan 8.240 nan 0.000 0.444 69 I N 3.123 123.883 120.570 0.315 0.000 2.441 69 I HA 0.666 4.834 4.170 -0.004 0.000 0.295 69 I C 0.401 176.685 176.117 0.278 0.000 0.994 69 I CA -0.538 60.947 61.300 0.308 0.000 1.144 69 I CB 1.892 40.160 38.000 0.448 0.000 1.314 69 I HN 0.715 nan 8.210 nan 0.000 0.445 70 S N 5.070 120.921 115.700 0.252 0.000 2.697 70 S HA 0.886 5.353 4.470 -0.004 0.000 0.289 70 S C -0.843 173.917 174.600 0.267 0.000 1.149 70 S CA -0.695 57.635 58.200 0.215 0.000 0.850 70 S CB 2.063 65.346 63.200 0.138 0.000 1.151 70 S HN 0.383 nan 8.310 nan 0.000 0.491 71 V N -0.497 119.552 119.914 0.225 0.000 3.001 71 V HA 0.792 4.910 4.120 -0.004 0.000 0.314 71 V C -1.399 174.811 176.094 0.193 0.000 1.099 71 V CA -0.710 61.752 62.300 0.271 0.000 0.989 71 V CB 1.843 33.837 31.823 0.285 0.000 1.040 71 V HN 0.991 nan 8.190 nan 0.000 0.434 72 D N 1.118 121.626 120.400 0.181 0.000 2.358 72 D HA 0.277 4.915 4.640 -0.004 0.000 0.253 72 D C 1.021 177.337 176.300 0.026 0.000 1.288 72 D CA 0.336 54.390 54.000 0.089 0.000 0.950 72 D CB 1.880 42.704 40.800 0.040 0.000 1.197 72 D HN 0.845 nan 8.370 nan 0.000 0.550 73 T N -0.737 113.878 114.554 0.102 0.000 3.035 73 T HA -0.133 4.215 4.350 -0.004 0.000 0.268 73 T C 1.684 176.359 174.700 -0.043 0.000 1.109 73 T CA 1.191 63.337 62.100 0.077 0.000 1.119 73 T CB -0.118 68.881 68.868 0.218 0.000 0.900 73 T HN 0.221 nan 8.240 nan 0.000 0.503 74 S N 1.067 116.755 115.700 -0.021 0.000 2.555 74 S HA 0.132 4.599 4.470 -0.004 0.000 0.230 74 S C 1.489 176.050 174.600 -0.065 0.000 0.978 74 S CA 0.041 58.224 58.200 -0.028 0.000 0.934 74 S CB -0.277 62.923 63.200 -0.000 0.000 0.766 74 S HN 0.661 nan 8.310 nan 0.000 0.533 75 K N 0.194 120.520 120.400 -0.123 0.000 2.517 75 K HA 0.259 4.577 4.320 -0.004 0.000 0.210 75 K C -0.581 175.855 176.600 -0.274 0.000 1.166 75 K CA -0.253 55.960 56.287 -0.123 0.000 1.030 75 K CB 0.398 32.870 32.500 -0.046 0.000 0.974 75 K HN 0.085 nan 8.250 nan 0.000 0.585 76 N N 3.105 121.471 118.700 -0.556 0.000 2.727 76 N HA -0.174 4.564 4.740 -0.004 0.000 0.251 76 N C -1.231 173.648 175.510 -1.050 0.000 1.040 76 N CA 1.165 53.452 53.050 -1.271 0.000 0.712 76 N CB -1.041 36.959 38.487 -0.812 0.000 0.912 76 N HN 0.484 nan 8.380 nan 0.000 0.545 77 Q N -0.551 118.880 119.800 -0.616 0.000 2.495 77 Q HA 0.789 5.127 4.340 -0.004 0.000 0.287 77 Q C -0.409 175.689 176.000 0.163 0.000 1.078 77 Q CA -1.067 54.605 55.803 -0.218 0.000 0.793 77 Q CB 1.981 30.607 28.738 -0.187 0.000 1.459 77 Q HN 0.263 nan 8.270 nan 0.000 0.422 78 F N -1.549 118.370 119.950 -0.052 0.000 2.626 78 F HA 0.870 5.395 4.527 -0.003 0.000 0.311 78 F C -0.949 174.975 175.800 0.207 0.000 1.088 78 F CA -0.841 57.226 58.000 0.112 0.000 0.949 78 F CB 1.908 41.005 39.000 0.161 0.000 1.322 78 F HN 0.621 nan 8.300 nan 0.000 0.461 79 S N 1.823 117.692 115.700 0.282 0.000 2.579 79 S HA 0.808 5.276 4.470 -0.004 0.000 0.272 79 S C -1.896 172.666 174.600 -0.064 0.000 1.141 79 S CA -0.820 57.395 58.200 0.026 0.000 0.843 79 S CB 1.992 65.138 63.200 -0.092 0.000 1.122 79 S HN 1.191 nan 8.310 nan 0.000 0.468 80 L N 0.628 121.496 121.223 -0.592 0.000 2.365 80 L HA 0.760 5.097 4.340 -0.004 0.000 0.273 80 L C -1.101 175.480 176.870 -0.481 0.000 1.000 80 L CA -0.294 54.130 54.840 -0.693 0.000 0.819 80 L CB 1.723 42.882 42.059 -1.499 0.000 1.284 80 L HN 0.854 nan 8.230 nan 0.000 0.418 81 K N 4.472 124.698 120.400 -0.290 0.000 2.426 81 K HA 0.620 4.937 4.320 -0.004 0.000 0.254 81 K C -1.829 174.652 176.600 -0.199 0.000 0.936 81 K CA -0.703 55.445 56.287 -0.231 0.000 0.801 81 K CB 1.921 34.333 32.500 -0.148 0.000 1.139 81 K HN 0.537 nan 8.250 nan 0.000 0.424 82 L N 3.298 124.402 121.223 -0.199 0.000 2.377 82 L HA 0.365 4.703 4.340 -0.004 0.000 0.270 82 L C -0.438 176.362 176.870 -0.117 0.000 0.991 82 L CA -0.090 54.663 54.840 -0.146 0.000 0.851 82 L CB 1.306 43.288 42.059 -0.128 0.000 1.218 82 L HN 0.681 nan 8.230 nan 0.000 0.420 83 S N 2.219 117.861 115.700 -0.097 0.000 2.655 83 S HA 0.514 4.982 4.470 -0.004 0.000 0.265 83 S C 0.524 175.090 174.600 -0.057 0.000 1.240 83 S CA 0.012 58.166 58.200 -0.076 0.000 0.986 83 S CB 0.868 64.027 63.200 -0.070 0.000 0.985 83 S HN 0.832 nan 8.310 nan 0.000 0.562 84 S N -0.225 115.447 115.700 -0.047 0.000 3.477 84 S HA -0.114 4.354 4.470 -0.004 0.000 0.371 84 S C 0.402 174.986 174.600 -0.028 0.000 0.965 84 S CA 0.437 58.616 58.200 -0.034 0.000 1.239 84 S CB -2.673 60.509 63.200 -0.030 0.000 0.918 84 S HN 1.569 nan 8.310 nan 0.000 0.498 85 V N -0.354 119.541 119.914 -0.031 0.000 2.963 85 V HA 0.744 4.862 4.120 -0.004 0.000 0.306 85 V C 0.760 176.850 176.094 -0.007 0.000 1.077 85 V CA 0.258 62.547 62.300 -0.019 0.000 1.124 85 V CB 1.215 33.020 31.823 -0.029 0.000 0.987 85 V HN 0.778 nan 8.190 nan 0.000 0.487 86 T N -0.503 114.054 114.554 0.006 0.000 2.804 86 T HA 0.737 5.085 4.350 -0.004 0.000 0.290 86 T C 0.933 175.644 174.700 0.020 0.000 1.099 86 T CA -0.261 61.843 62.100 0.008 0.000 1.011 86 T CB 1.487 70.359 68.868 0.007 0.000 1.291 86 T HN 1.377 nan 8.240 nan 0.000 0.523 87 A N 0.251 123.080 122.820 0.016 0.000 2.076 87 A HA 0.221 4.538 4.320 -0.004 0.000 0.220 87 A C 2.459 180.066 177.584 0.037 0.000 1.160 87 A CA 2.030 54.082 52.037 0.023 0.000 0.653 87 A CB -1.517 17.488 19.000 0.007 0.000 0.801 87 A HN 1.384 nan 8.150 nan 0.000 0.455 88 A N -0.173 122.667 122.820 0.033 0.000 2.070 88 A HA -0.120 4.197 4.320 -0.004 0.000 0.220 88 A C 1.398 179.016 177.584 0.057 0.000 1.159 88 A CA 1.473 53.533 52.037 0.039 0.000 0.656 88 A CB -0.319 18.699 19.000 0.031 0.000 0.800 88 A HN 0.505 nan 8.150 nan 0.000 0.453 89 D N -0.155 120.289 120.400 0.074 0.000 2.340 89 D HA 0.020 4.658 4.640 -0.004 0.000 0.220 89 D C -0.042 176.371 176.300 0.189 0.000 1.039 89 D CA 0.354 54.432 54.000 0.131 0.000 0.866 89 D CB -0.174 40.706 40.800 0.133 0.000 0.913 89 D HN 0.172 nan 8.370 nan 0.000 0.523 90 T N 1.495 116.128 114.554 0.132 0.000 2.867 90 T HA 0.392 4.739 4.350 -0.004 0.000 0.297 90 T C 0.207 174.993 174.700 0.144 0.000 0.989 90 T CA 0.120 62.311 62.100 0.151 0.000 1.159 90 T CB 0.739 69.682 68.868 0.125 0.000 0.928 90 T HN 0.197 nan 8.240 nan 0.000 0.538 91 A N 3.241 126.178 122.820 0.195 0.000 2.490 91 A HA 0.573 4.891 4.320 -0.004 0.000 0.292 91 A C -1.305 176.334 177.584 0.091 0.000 1.047 91 A CA -0.745 51.325 52.037 0.055 0.000 0.632 91 A CB 0.795 19.682 19.000 -0.188 0.000 1.323 91 A HN 0.548 nan 8.150 nan 0.000 0.448 92 V N 1.515 121.395 119.914 -0.057 0.000 2.383 92 V HA 0.454 4.571 4.120 -0.004 0.000 0.275 92 V C -1.139 174.801 176.094 -0.257 0.000 1.036 92 V CA -0.050 62.184 62.300 -0.110 0.000 0.889 92 V CB 0.434 32.134 31.823 -0.205 0.000 0.985 92 V HN 0.635 nan 8.190 nan 0.000 0.459 93 Y N 4.625 124.800 120.300 -0.208 0.000 2.342 93 Y HA 0.611 5.159 4.550 -0.004 0.000 0.334 93 Y C -0.225 175.609 175.900 -0.111 0.000 1.067 93 Y CA -0.820 57.249 58.100 -0.053 0.000 1.128 93 Y CB 1.186 39.675 38.460 0.047 0.000 1.200 93 Y HN 0.519 nan 8.280 nan 0.000 0.464 94 Y N 1.053 121.587 120.300 0.390 0.000 2.485 94 Y HA 0.572 5.120 4.550 -0.004 0.000 0.345 94 Y C -0.003 175.884 175.900 -0.022 0.000 0.998 94 Y CA -1.251 57.002 58.100 0.254 0.000 1.059 94 Y CB 1.434 40.103 38.460 0.349 0.000 1.234 94 Y HN 0.679 nan 8.280 nan 0.000 0.461 95 c N 0.615 119.104 118.600 -0.185 0.000 2.358 95 c HA 1.030 5.597 4.570 -0.004 0.000 0.354 95 c C 0.013 173.887 174.090 -0.361 0.000 1.183 95 c CA -0.832 55.090 56.329 -0.678 0.000 2.150 95 c CB 0.494 42.398 42.510 -1.011 0.000 2.361 95 c HN 1.004 nan 8.230 nan 0.000 0.535 96 A N 1.432 124.006 122.820 -0.410 0.000 2.612 96 A HA 0.902 5.220 4.320 -0.004 0.000 0.293 96 A C -1.154 176.225 177.584 -0.343 0.000 1.075 96 A CA -0.517 51.134 52.037 -0.642 0.000 0.680 96 A CB 1.539 19.562 19.000 -1.628 0.000 1.279 96 A HN 0.963 nan 8.150 nan 0.000 0.411 97 R N 0.678 121.027 120.500 -0.252 0.000 2.628 97 R HA 0.631 4.969 4.340 -0.004 0.000 0.288 97 R C -3.224 172.944 176.300 -0.219 0.000 0.980 97 R CA -1.899 53.971 56.100 -0.384 0.000 0.891 97 R CB 2.364 32.286 30.300 -0.631 0.000 1.188 97 R HN 0.485 nan 8.270 nan 0.000 0.450 98 P HA 0.267 nan 4.420 nan 0.000 0.278 98 P C -2.079 174.942 177.300 -0.464 0.000 1.258 98 P CA -1.253 61.528 63.100 -0.532 0.000 0.811 98 P CB 0.862 32.201 31.700 -0.601 0.000 1.063 99 P HA -0.122 nan 4.420 nan 0.000 0.216 99 P C -0.056 177.016 177.300 -0.380 0.000 1.153 99 P CA 1.915 64.697 63.100 -0.531 0.000 0.844 99 P CB 0.044 31.282 31.700 -0.772 0.000 0.787 100 H N -0.456 118.590 119.070 -0.040 0.000 2.569 100 H HA 0.131 4.686 4.556 -0.002 0.000 0.357 100 H C 0.579 175.874 175.328 -0.054 0.000 1.153 100 H CA -0.470 55.592 56.048 0.024 0.000 1.193 100 H CB 1.325 31.064 29.762 -0.038 0.000 1.602 100 H HN -0.005 nan 8.280 nan 0.000 0.523 101 D N 0.020 120.351 120.400 -0.116 0.000 2.224 101 D HA -0.126 4.511 4.640 -0.004 0.000 0.205 101 D C 0.891 177.113 176.300 -0.130 0.000 0.965 101 D CA 0.842 54.636 54.000 -0.345 0.000 0.852 101 D CB -0.061 40.370 40.800 -0.615 0.000 0.947 101 D HN 0.482 nan 8.370 nan 0.000 0.494 102 T N -2.959 111.564 114.554 -0.051 0.000 3.444 102 T HA 0.636 4.983 4.350 -0.004 0.000 0.265 102 T C -0.187 174.527 174.700 0.023 0.000 1.537 102 T CA -0.746 61.351 62.100 -0.006 0.000 1.530 102 T CB 0.359 69.212 68.868 -0.026 0.000 0.958 102 T HN -0.016 nan 8.240 nan 0.000 0.684 103 S N -0.090 115.640 115.700 0.050 0.000 3.144 103 S HA 0.852 5.319 4.470 -0.004 0.000 0.325 103 S C 0.461 175.111 174.600 0.083 0.000 1.161 103 S CA -0.403 57.845 58.200 0.081 0.000 0.920 103 S CB 0.883 64.198 63.200 0.191 0.000 1.340 103 S HN 0.868 nan 8.310 nan 0.000 0.681 104 G N 0.225 109.095 108.800 0.117 0.000 2.491 104 G HA2 0.291 4.249 3.960 -0.004 0.000 0.242 104 G HA3 0.291 4.249 3.960 -0.004 0.000 0.242 104 G C -0.742 174.127 174.900 -0.052 0.000 1.266 104 G CA -0.100 45.067 45.100 0.111 0.000 0.844 104 G HN 0.722 nan 8.290 nan 0.000 0.571 105 H N 1.515 120.368 119.070 -0.361 0.000 2.923 105 H HA 0.219 4.773 4.556 -0.004 0.000 0.251 105 H C -0.555 174.122 175.328 -1.084 0.000 1.741 105 H CA -0.261 55.395 56.048 -0.653 0.000 1.387 105 H CB -0.222 29.231 29.762 -0.515 0.000 1.740 105 H HN 0.595 nan 8.280 nan 0.000 0.544 106 Y N -0.861 118.852 120.300 -0.980 0.000 2.598 106 Y HA 0.516 5.063 4.550 -0.005 0.000 0.340 106 Y C -1.159 174.156 175.900 -0.975 0.000 1.038 106 Y CA -1.691 55.774 58.100 -1.058 0.000 1.100 106 Y CB 1.421 39.609 38.460 -0.453 0.000 1.281 106 Y HN 0.157 nan 8.280 nan 0.000 0.488 107 W N 3.155 124.454 121.300 -0.001 0.000 2.619 107 W HA 0.212 4.870 4.660 -0.003 0.000 0.327 107 W C -0.306 176.232 176.519 0.032 0.000 1.027 107 W CA -0.847 56.380 57.345 -0.198 0.000 1.233 107 W CB 1.950 31.110 29.460 -0.499 0.000 1.370 107 W HN 0.836 nan 8.180 nan 0.000 0.453 108 N N 1.255 119.958 118.700 0.005 0.000 2.388 108 N HA -0.061 4.676 4.740 -0.004 0.000 0.176 108 N C -0.305 175.127 175.510 -0.131 0.000 1.062 108 N CA 0.463 53.482 53.050 -0.052 0.000 0.895 108 N CB 0.058 38.371 38.487 -0.291 0.000 1.018 108 N HN 0.332 nan 8.380 nan 0.000 0.456 109 Y N -0.346 119.991 120.300 0.062 0.000 2.341 109 Y HA 0.452 5.000 4.550 -0.004 0.000 0.337 109 Y C -0.763 175.072 175.900 -0.109 0.000 1.014 109 Y CA -1.097 57.040 58.100 0.060 0.000 1.111 109 Y CB 1.090 39.534 38.460 -0.026 0.000 1.194 109 Y HN -0.119 nan 8.280 nan 0.000 0.462 110 W N 0.820 122.241 121.300 0.201 0.000 3.032 110 W HA 0.617 5.275 4.660 -0.004 0.000 0.335 110 W C 0.148 176.744 176.519 0.129 0.000 1.154 110 W CA -1.206 56.200 57.345 0.103 0.000 1.204 110 W CB 1.438 30.897 29.460 -0.002 0.000 1.416 110 W HN 0.670 nan 8.180 nan 0.000 0.521 111 G N 1.264 110.253 108.800 0.315 0.000 2.651 111 G HA2 0.232 4.190 3.960 -0.004 0.000 0.260 111 G HA3 0.232 4.190 3.960 -0.004 0.000 0.260 111 G C 0.711 175.841 174.900 0.385 0.000 1.216 111 G CA -0.303 44.948 45.100 0.252 0.000 0.913 111 G HN 0.550 nan 8.290 nan 0.000 0.535 112 Q N -0.377 119.594 119.800 0.285 0.000 2.311 112 Q HA 0.238 4.575 4.340 -0.004 0.000 0.203 112 Q C 0.864 177.050 176.000 0.309 0.000 0.954 112 Q CA 1.030 57.000 55.803 0.279 0.000 0.885 112 Q CB -0.087 28.762 28.738 0.185 0.000 0.963 112 Q HN 1.784 nan 8.270 nan 0.000 0.471 113 G N 0.265 109.202 108.800 0.229 0.000 2.697 113 G HA2 -0.102 3.855 3.960 -0.004 0.000 0.686 113 G HA3 -0.102 3.855 3.960 -0.004 0.000 0.686 113 G C -0.904 173.982 174.900 -0.023 0.000 1.179 113 G CA -0.292 44.752 45.100 -0.093 0.000 0.765 113 G HN 0.176 nan 8.290 nan 0.000 0.649 114 T N 1.913 116.441 114.554 -0.044 0.000 2.890 114 T HA 0.513 4.861 4.350 -0.004 0.000 0.295 114 T C 0.055 174.777 174.700 0.036 0.000 0.993 114 T CA -0.456 61.659 62.100 0.025 0.000 0.979 114 T CB 1.597 70.494 68.868 0.048 0.000 0.967 114 T HN 1.133 nan 8.240 nan 0.000 0.441 115 L N 5.187 126.426 121.223 0.027 0.000 2.367 115 L HA 0.622 4.960 4.340 -0.004 0.000 0.275 115 L C -0.863 176.041 176.870 0.058 0.000 1.129 115 L CA 0.109 54.982 54.840 0.054 0.000 0.839 115 L CB 0.475 42.551 42.059 0.029 0.000 1.133 115 L HN 0.436 nan 8.230 nan 0.000 0.453 116 V N 4.313 124.291 119.914 0.108 0.000 2.444 116 V HA 0.515 4.632 4.120 -0.004 0.000 0.294 116 V C -0.089 176.062 176.094 0.096 0.000 1.022 116 V CA -0.497 61.824 62.300 0.035 0.000 0.850 116 V CB 1.750 33.493 31.823 -0.134 0.000 0.992 116 V HN 0.863 nan 8.190 nan 0.000 0.426 117 T N 4.057 118.653 114.554 0.071 0.000 2.829 117 T HA 0.582 4.929 4.350 -0.004 0.000 0.280 117 T C -0.466 174.278 174.700 0.074 0.000 0.999 117 T CA -0.447 61.717 62.100 0.107 0.000 0.983 117 T CB 1.867 70.822 68.868 0.146 0.000 0.968 117 T HN 0.319 nan 8.240 nan 0.000 0.446 118 V N 3.289 123.246 119.914 0.073 0.000 2.313 118 V HA 0.674 4.792 4.120 -0.004 0.000 0.278 118 V C -0.032 176.084 176.094 0.036 0.000 1.017 118 V CA -0.399 61.925 62.300 0.040 0.000 0.823 118 V CB 1.108 32.949 31.823 0.031 0.000 1.010 118 V HN 0.954 nan 8.190 nan 0.000 0.443 119 S N 2.936 118.654 115.700 0.030 0.000 2.595 119 S HA 0.440 4.907 4.470 -0.004 0.000 0.281 119 S C 1.045 175.646 174.600 0.003 0.000 1.117 119 S CA 0.137 58.343 58.200 0.011 0.000 0.873 119 S CB 2.278 65.488 63.200 0.016 0.000 1.108 119 S HN 0.806 nan 8.310 nan 0.000 0.477 120 S N 2.042 117.736 115.700 -0.011 0.000 2.489 120 S HA 0.244 4.711 4.470 -0.004 0.000 0.228 120 S C 1.131 175.727 174.600 -0.006 0.000 0.995 120 S CA 0.227 58.421 58.200 -0.010 0.000 0.934 120 S CB -0.800 62.391 63.200 -0.016 0.000 0.771 120 S HN 1.046 nan 8.310 nan 0.000 0.522 121 G N 0.739 109.535 108.800 -0.006 0.000 2.588 121 G HA2 0.510 4.468 3.960 -0.004 0.000 0.278 121 G HA3 0.510 4.468 3.960 -0.004 0.000 0.278 121 G C -0.635 174.276 174.900 0.018 0.000 1.307 121 G CA -0.549 44.551 45.100 0.001 0.000 1.016 121 G HN 0.339 nan 8.290 nan 0.000 0.503 122 S N -1.036 114.679 115.700 0.025 0.000 2.532 122 S HA 0.628 5.095 4.470 -0.004 0.000 0.301 122 S C 0.461 175.095 174.600 0.056 0.000 1.083 122 S CA -0.164 58.057 58.200 0.034 0.000 1.025 122 S CB 1.627 64.842 63.200 0.025 0.000 1.056 122 S HN 1.048 nan 8.310 nan 0.000 0.494 123 A N 2.470 125.333 122.820 0.073 0.000 2.567 123 A HA 0.449 4.766 4.320 -0.004 0.000 0.240 123 A C 0.376 178.021 177.584 0.103 0.000 1.053 123 A CA 0.043 52.149 52.037 0.115 0.000 0.755 123 A CB -0.477 18.591 19.000 0.113 0.000 0.978 123 A HN 0.977 nan 8.150 nan 0.000 0.507 124 S N 1.009 116.776 115.700 0.112 0.000 2.541 124 S HA 0.774 5.241 4.470 -0.004 0.000 0.271 124 S C -0.248 174.285 174.600 -0.112 0.000 1.133 124 S CA -0.283 57.936 58.200 0.031 0.000 0.876 124 S CB 1.352 64.562 63.200 0.016 0.000 1.105 124 S HN 1.931 nan 8.310 nan 0.000 0.470 125 A N 2.329 125.072 122.820 -0.128 0.000 2.346 125 A HA 0.769 5.087 4.320 -0.004 0.000 0.252 125 A C -2.358 175.060 177.584 -0.278 0.000 1.089 125 A CA -1.479 50.383 52.037 -0.291 0.000 0.797 125 A CB -0.579 18.359 19.000 -0.104 0.000 1.047 125 A HN 0.688 nan 8.150 nan 0.000 0.494 126 P HA 0.246 nan 4.420 nan 0.000 0.279 126 P C -0.424 176.789 177.300 -0.145 0.000 1.252 126 P CA -0.025 62.986 63.100 -0.148 0.000 0.811 126 P CB 1.167 32.672 31.700 -0.326 0.000 1.035 127 T N 1.758 116.252 114.554 -0.099 0.000 2.824 127 T HA 0.511 4.858 4.350 -0.004 0.000 0.280 127 T C -0.373 174.097 174.700 -0.383 0.000 0.995 127 T CA -0.737 61.219 62.100 -0.241 0.000 1.009 127 T CB -0.108 68.642 68.868 -0.197 0.000 0.955 127 T HN 0.168 nan 8.240 nan 0.000 0.452 128 L N 4.733 125.647 121.223 -0.514 0.000 2.309 128 L HA 0.644 4.982 4.340 -0.004 0.000 0.282 128 L C -0.981 175.474 176.870 -0.693 0.000 1.036 128 L CA -0.877 53.699 54.840 -0.440 0.000 0.806 128 L CB 1.142 43.050 42.059 -0.251 0.000 1.220 128 L HN 0.626 nan 8.230 nan 0.000 0.429 129 F N 2.617 122.603 119.950 0.060 0.000 2.565 129 F HA 0.488 5.013 4.527 -0.004 0.000 0.313 129 F C -2.159 173.686 175.800 0.074 0.000 1.091 129 F CA -2.391 55.643 58.000 0.057 0.000 0.915 129 F CB 1.697 40.731 39.000 0.056 0.000 1.208 129 F HN 0.253 nan 8.300 nan 0.000 0.453 130 P HA 0.251 nan 4.420 nan 0.000 0.275 130 P C -1.020 176.386 177.300 0.177 0.000 1.227 130 P CA -0.102 63.116 63.100 0.197 0.000 0.781 130 P CB 1.447 33.244 31.700 0.161 0.000 0.906 131 L N 3.423 124.746 121.223 0.166 0.000 2.337 131 L HA 0.301 4.639 4.340 -0.004 0.000 0.269 131 L C 0.209 177.135 176.870 0.093 0.000 1.018 131 L CA -1.095 53.813 54.840 0.113 0.000 0.876 131 L CB 1.578 43.697 42.059 0.099 0.000 1.236 131 L HN 0.178 nan 8.230 nan 0.000 0.436 132 V N -0.075 119.885 119.914 0.076 0.000 2.407 132 V HA 0.470 4.587 4.120 -0.004 0.000 0.278 132 V C 0.608 176.725 176.094 0.038 0.000 1.037 132 V CA -0.387 61.950 62.300 0.062 0.000 0.900 132 V CB 1.336 33.198 31.823 0.064 0.000 0.983 132 V HN 0.649 nan 8.190 nan 0.000 0.459 133 S N 2.460 118.177 115.700 0.028 0.000 2.634 133 S HA 0.606 5.074 4.470 -0.004 0.000 0.254 133 S C -0.017 174.592 174.600 0.015 0.000 1.299 133 S CA 0.209 58.418 58.200 0.015 0.000 0.974 133 S CB 0.707 63.911 63.200 0.008 0.000 1.001 133 S HN 1.141 nan 8.310 nan 0.000 0.584 142 S N -0.279 115.420 115.700 -0.000 0.000 3.476 142 S HA -0.172 4.295 4.470 -0.004 0.000 0.309 142 S C 0.175 174.775 174.600 -0.001 0.000 1.222 142 S CA 0.943 59.143 58.200 0.000 0.000 0.922 142 S CB -2.526 60.674 63.200 -0.000 0.000 1.023 142 S HN 2.538 nan 8.310 nan 0.000 0.591 143 S N -1.579 114.120 115.700 -0.002 0.000 2.590 143 S HA 0.637 5.104 4.470 -0.004 0.000 0.286 143 S C -0.782 173.813 174.600 -0.009 0.000 1.147 143 S CA -0.221 57.975 58.200 -0.006 0.000 0.963 143 S CB 1.254 64.448 63.200 -0.010 0.000 1.124 143 S HN 1.218 nan 8.310 nan 0.000 0.458 144 V N 2.338 122.247 119.914 -0.009 0.000 2.612 144 V HA 0.857 4.975 4.120 -0.004 0.000 0.301 144 V C 0.454 176.530 176.094 -0.030 0.000 1.046 144 V CA -0.155 62.139 62.300 -0.010 0.000 0.946 144 V CB 1.669 33.493 31.823 0.002 0.000 1.003 144 V HN 1.322 nan 8.190 nan 0.000 0.459 145 A N 5.184 127.985 122.820 -0.032 0.000 2.292 145 A HA 0.788 5.106 4.320 -0.004 0.000 0.319 145 A C -0.909 176.641 177.584 -0.056 0.000 1.206 145 A CA -0.419 51.584 52.037 -0.057 0.000 0.835 145 A CB 1.330 20.305 19.000 -0.042 0.000 1.164 145 A HN 0.681 nan 8.150 nan 0.000 0.505 146 V N 1.903 121.750 119.914 -0.112 0.000 2.588 146 V HA 0.781 4.899 4.120 -0.004 0.000 0.304 146 V C 0.570 176.594 176.094 -0.116 0.000 1.042 146 V CA 0.203 62.454 62.300 -0.082 0.000 0.877 146 V CB 2.015 33.787 31.823 -0.085 0.000 0.996 146 V HN 1.288 nan 8.190 nan 0.000 0.425 147 G N 1.964 110.808 108.800 0.073 0.000 2.658 147 G HA2 0.621 4.579 3.960 -0.004 0.000 0.292 147 G HA3 0.621 4.579 3.960 -0.004 0.000 0.292 147 G C -1.595 173.537 174.900 0.387 0.000 1.320 147 G CA -0.546 44.664 45.100 0.183 0.000 0.933 147 G HN 0.827 nan 8.290 nan 0.000 0.476 148 c N 1.319 120.167 118.600 0.413 0.000 2.547 148 c HA 0.777 5.344 4.570 -0.004 0.000 0.313 148 c C -0.749 173.505 174.090 0.273 0.000 1.191 148 c CA -0.782 55.737 56.329 0.318 0.000 1.474 148 c CB 0.512 43.173 42.510 0.252 0.000 2.081 148 c HN 0.736 nan 8.230 nan 0.000 0.476 149 L N 5.899 127.294 121.223 0.287 0.000 2.333 149 L HA 0.780 5.117 4.340 -0.004 0.000 0.280 149 L C -0.202 176.877 176.870 0.348 0.000 1.004 149 L CA 0.023 55.053 54.840 0.317 0.000 0.820 149 L CB 1.414 43.640 42.059 0.278 0.000 1.247 149 L HN 0.940 nan 8.230 nan 0.000 0.416 150 A N 5.173 128.253 122.820 0.433 0.000 2.288 150 A HA 0.691 5.008 4.320 -0.004 0.000 0.320 150 A C -0.647 177.229 177.584 0.486 0.000 1.217 150 A CA -0.443 51.803 52.037 0.348 0.000 0.840 150 A CB 1.504 20.625 19.000 0.202 0.000 1.179 150 A HN 0.820 nan 8.150 nan 0.000 0.504 151 Q N 0.519 120.543 119.800 0.373 0.000 2.528 151 Q HA 0.468 4.806 4.340 -0.004 0.000 0.289 151 Q C -0.778 175.370 176.000 0.246 0.000 1.091 151 Q CA -0.106 55.881 55.803 0.307 0.000 0.797 151 Q CB 1.926 30.835 28.738 0.285 0.000 1.466 151 Q HN 0.867 nan 8.270 nan 0.000 0.436 152 D N 0.152 120.610 120.400 0.095 0.000 2.751 152 D HA -0.213 4.425 4.640 -0.004 0.000 0.233 152 D C -1.364 174.992 176.300 0.094 0.000 1.149 152 D CA 1.096 55.125 54.000 0.049 0.000 0.682 152 D CB -1.083 39.757 40.800 0.066 0.000 1.068 152 D HN 0.330 nan 8.370 nan 0.000 0.429 153 F N -1.024 118.919 119.950 -0.012 0.000 2.492 153 F HA 0.812 5.336 4.527 -0.004 0.000 0.327 153 F C -0.771 175.092 175.800 0.105 0.000 1.079 153 F CA -1.522 56.418 58.000 -0.100 0.000 0.967 153 F CB 1.429 40.261 39.000 -0.280 0.000 1.169 153 F HN -0.021 nan 8.300 nan 0.000 0.472 154 L N 4.380 125.820 121.223 0.362 0.000 2.592 154 L HA 0.585 4.923 4.340 -0.004 0.000 0.258 154 L C -2.807 174.331 176.870 0.447 0.000 0.926 154 L CA -1.677 53.413 54.840 0.417 0.000 0.885 154 L CB 2.515 44.723 42.059 0.249 0.000 1.380 154 L HN 0.504 nan 8.230 nan 0.000 0.415 155 P HA 0.133 nan 4.420 nan 0.000 0.289 155 P C -0.981 176.482 177.300 0.271 0.000 1.299 155 P CA -0.165 63.095 63.100 0.267 0.000 0.766 155 P CB 0.549 32.316 31.700 0.111 0.000 1.226 156 D N -0.298 120.021 120.400 -0.134 0.000 2.545 156 D HA 0.170 4.807 4.640 -0.004 0.000 0.227 156 D C -0.581 175.694 176.300 -0.041 0.000 1.150 156 D CA 0.282 54.097 54.000 -0.308 0.000 1.046 156 D CB -1.290 38.862 40.800 -1.080 0.000 1.098 156 D HN 0.136 nan 8.370 nan 0.000 0.502 157 S N 4.315 120.070 115.700 0.092 0.000 2.356 157 S HA 0.392 4.860 4.470 -0.004 0.000 0.171 157 S C -0.949 173.603 174.600 -0.080 0.000 1.399 157 S CA -0.813 57.365 58.200 -0.037 0.000 1.225 157 S CB -0.372 62.746 63.200 -0.136 0.000 1.271 157 S HN 0.456 nan 8.310 nan 0.000 0.427 158 I N 2.815 123.340 120.570 -0.075 0.000 2.892 158 I HA 0.789 4.957 4.170 -0.004 0.000 0.306 158 I C -0.831 175.185 176.117 -0.168 0.000 1.078 158 I CA -0.205 60.950 61.300 -0.241 0.000 1.032 158 I CB 2.410 40.110 38.000 -0.501 0.000 1.229 158 I HN 0.496 nan 8.210 nan 0.000 0.435 159 T N 4.466 118.866 114.554 -0.256 0.000 3.105 159 T HA 0.527 4.875 4.350 -0.004 0.000 0.321 159 T C -1.380 173.204 174.700 -0.193 0.000 1.135 159 T CA -0.309 61.726 62.100 -0.108 0.000 1.053 159 T CB 0.581 69.418 68.868 -0.051 0.000 1.133 159 T HN 0.309 nan 8.240 nan 0.000 0.463 160 F N 2.608 122.541 119.950 -0.029 0.000 2.450 160 F HA 0.805 5.329 4.527 -0.004 0.000 0.328 160 F C 0.930 176.704 175.800 -0.043 0.000 1.068 160 F CA -0.175 57.790 58.000 -0.059 0.000 1.007 160 F CB 2.221 41.251 39.000 0.051 0.000 1.251 160 F HN 0.807 nan 8.300 nan 0.000 0.492 161 S N -0.224 115.519 115.700 0.071 0.000 2.567 161 S HA 0.633 5.100 4.470 -0.004 0.000 0.270 161 S C -2.088 172.417 174.600 -0.159 0.000 1.152 161 S CA -1.015 57.221 58.200 0.060 0.000 0.835 161 S CB 1.033 64.243 63.200 0.016 0.000 1.115 161 S HN 0.543 nan 8.310 nan 0.000 0.459 162 W N 0.924 122.203 121.300 -0.035 0.000 2.839 162 W HA 0.693 5.350 4.660 -0.004 0.000 0.334 162 W C -0.116 176.298 176.519 -0.175 0.000 1.064 162 W CA -0.417 56.866 57.345 -0.104 0.000 1.236 162 W CB 2.135 31.511 29.460 -0.140 0.000 1.405 162 W HN 0.687 nan 8.180 nan 0.000 0.478 163 K N 1.995 122.404 120.400 0.014 0.000 2.318 163 K HA 0.494 4.811 4.320 -0.004 0.000 0.249 163 K C -1.039 175.520 176.600 -0.068 0.000 0.942 163 K CA -1.026 55.230 56.287 -0.050 0.000 0.808 163 K CB 2.088 34.584 32.500 -0.007 0.000 1.189 163 K HN 0.373 nan 8.250 nan 0.000 0.428 164 Y N 1.443 121.808 120.300 0.107 0.000 2.298 164 Y HA 0.033 4.580 4.550 -0.004 0.000 0.329 164 Y C 1.759 177.724 175.900 0.108 0.000 1.293 164 Y CA -0.014 58.151 58.100 0.108 0.000 1.388 164 Y CB 0.692 39.208 38.460 0.092 0.000 1.309 164 Y HN 0.571 nan 8.280 nan 0.000 0.544 165 K N 1.172 121.788 120.400 0.359 0.000 2.113 165 K HA -0.283 4.035 4.320 -0.004 0.000 0.208 165 K C 1.258 177.991 176.600 0.221 0.000 1.047 165 K CA 2.008 58.500 56.287 0.341 0.000 0.928 165 K CB -0.268 32.435 32.500 0.338 0.000 0.716 165 K HN 0.849 nan 8.250 nan 0.000 0.446 166 N N 0.614 119.438 118.700 0.207 0.000 2.575 166 N HA -0.157 4.580 4.740 -0.004 0.000 0.192 166 N C 0.211 175.805 175.510 0.140 0.000 1.200 166 N CA 0.761 53.891 53.050 0.134 0.000 0.897 166 N CB -0.230 38.299 38.487 0.069 0.000 0.990 166 N HN 0.194 nan 8.380 nan 0.000 0.449 167 N N -1.484 117.319 118.700 0.171 0.000 2.815 167 N HA -0.205 4.532 4.740 -0.004 0.000 0.247 167 N C -1.097 174.505 175.510 0.152 0.000 1.030 167 N CA 0.839 53.969 53.050 0.134 0.000 0.881 167 N CB -1.509 37.030 38.487 0.086 0.000 1.134 167 N HN 0.373 nan 8.380 nan 0.000 0.582 168 S N 0.505 116.348 115.700 0.238 0.000 2.601 168 S HA 0.180 4.648 4.470 -0.004 0.000 0.271 168 S C -0.149 174.645 174.600 0.323 0.000 1.305 168 S CA -0.543 57.811 58.200 0.258 0.000 1.022 168 S CB 0.920 64.264 63.200 0.240 0.000 0.940 168 S HN 0.106 nan 8.310 nan 0.000 0.525 169 D N 1.731 122.252 120.400 0.202 0.000 2.382 169 D HA 0.208 4.845 4.640 -0.004 0.000 0.240 169 D C -0.017 176.313 176.300 0.050 0.000 1.146 169 D CA 0.289 54.348 54.000 0.099 0.000 0.897 169 D CB 0.501 41.353 40.800 0.085 0.000 1.197 169 D HN 0.349 nan 8.370 nan 0.000 0.432 170 I N 1.165 121.640 120.570 -0.158 0.000 2.354 170 I HA 0.038 4.206 4.170 -0.004 0.000 0.292 170 I C 1.093 177.189 176.117 -0.036 0.000 0.989 170 I CA -0.322 60.807 61.300 -0.285 0.000 1.188 170 I CB 1.638 39.343 38.000 -0.492 0.000 1.342 170 I HN 0.198 nan 8.210 nan 0.000 0.457 171 S N 2.515 118.227 115.700 0.020 0.000 2.441 171 S HA -0.093 4.374 4.470 -0.004 0.000 0.224 171 S C 1.380 175.969 174.600 -0.018 0.000 1.043 171 S CA 0.354 58.568 58.200 0.024 0.000 0.948 171 S CB 0.086 63.312 63.200 0.044 0.000 0.810 171 S HN 0.751 nan 8.310 nan 0.000 0.504 172 S N 3.403 119.075 115.700 -0.046 0.000 3.664 172 S HA -0.016 4.451 4.470 -0.004 0.000 0.179 172 S C -0.112 174.381 174.600 -0.178 0.000 0.981 172 S CA -0.108 58.035 58.200 -0.094 0.000 1.049 172 S CB -1.283 61.863 63.200 -0.089 0.000 1.478 172 S HN 0.364 nan 8.310 nan 0.000 0.459 173 T N 4.043 118.522 114.554 -0.124 0.000 2.875 173 T HA 0.503 4.851 4.350 -0.004 0.000 0.284 173 T C -0.116 174.515 174.700 -0.116 0.000 0.995 173 T CA -0.801 61.222 62.100 -0.129 0.000 1.060 173 T CB 0.981 69.854 68.868 0.008 0.000 0.967 173 T HN 0.475 nan 8.240 nan 0.000 0.476 174 R N 1.083 121.500 120.500 -0.138 0.000 2.513 174 R HA 0.627 4.965 4.340 -0.004 0.000 0.301 174 R C -0.284 175.869 176.300 -0.246 0.000 0.968 174 R CA -1.069 54.919 56.100 -0.188 0.000 0.872 174 R CB 2.114 32.340 30.300 -0.124 0.000 1.177 174 R HN 0.795 nan 8.270 nan 0.000 0.444 175 G N 3.274 111.846 108.800 -0.379 0.000 2.468 175 G HA2 0.529 4.487 3.960 -0.004 0.000 0.315 175 G HA3 0.529 4.487 3.960 -0.004 0.000 0.315 175 G C -0.853 173.769 174.900 -0.463 0.000 1.203 175 G CA -0.355 44.563 45.100 -0.304 0.000 0.962 175 G HN 0.323 nan 8.290 nan 0.000 0.476 176 F N 2.024 121.999 119.950 0.040 0.000 2.422 176 F HA 0.450 4.975 4.527 -0.004 0.000 0.333 176 F C -1.694 174.182 175.800 0.127 0.000 1.095 176 F CA -2.181 55.861 58.000 0.071 0.000 1.038 176 F CB 1.634 40.667 39.000 0.055 0.000 1.156 176 F HN 0.241 nan 8.300 nan 0.000 0.483 177 P HA 0.174 nan 4.420 nan 0.000 0.271 177 P C -0.663 176.793 177.300 0.259 0.000 1.216 177 P CA -0.266 62.970 63.100 0.226 0.000 0.776 177 P CB 0.638 32.437 31.700 0.164 0.000 0.881 178 S N 0.474 116.327 115.700 0.255 0.000 2.576 178 S HA 0.302 4.770 4.470 -0.004 0.000 0.272 178 S C 0.234 174.977 174.600 0.237 0.000 1.352 178 S CA -0.583 57.781 58.200 0.273 0.000 1.021 178 S CB 0.217 63.567 63.200 0.250 0.000 0.887 178 S HN 0.407 nan 8.310 nan 0.000 0.542 179 V N 0.465 120.497 119.914 0.196 0.000 2.769 179 V HA 0.754 4.872 4.120 -0.004 0.000 0.312 179 V C -0.698 175.426 176.094 0.050 0.000 1.061 179 V CA -1.189 61.185 62.300 0.124 0.000 0.931 179 V CB 1.458 33.323 31.823 0.069 0.000 1.010 179 V HN 0.665 nan 8.190 nan 0.000 0.433 180 L N 4.909 126.112 121.223 -0.034 0.000 2.289 180 L HA 0.866 5.203 4.340 -0.004 0.000 0.285 180 L C -0.034 176.706 176.870 -0.215 0.000 1.049 180 L CA -0.016 54.657 54.840 -0.280 0.000 0.804 180 L CB 0.951 42.861 42.059 -0.247 0.000 1.195 180 L HN 1.073 nan 8.230 nan 0.000 0.428 181 R N 3.557 123.893 120.500 -0.274 0.000 2.563 181 R HA 0.560 4.898 4.340 -0.004 0.000 0.262 181 R C 0.030 176.226 176.300 -0.174 0.000 1.128 181 R CA -0.321 55.675 56.100 -0.172 0.000 0.969 181 R CB 0.835 31.070 30.300 -0.107 0.000 1.251 181 R HN 0.960 nan 8.270 nan 0.000 0.442 182 G N 1.085 109.809 108.800 -0.127 0.000 2.179 182 G HA2 -0.110 3.847 3.960 -0.004 0.000 0.257 182 G HA3 -0.110 3.847 3.960 -0.004 0.000 0.257 182 G C 0.910 175.735 174.900 -0.126 0.000 1.010 182 G CA 0.702 45.741 45.100 -0.102 0.000 0.736 182 G HN 2.019 nan 8.290 nan 0.000 0.513 183 G N -1.683 107.012 108.800 -0.175 0.000 2.168 183 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.263 183 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.263 183 G C 0.335 175.077 174.900 -0.264 0.000 0.977 183 G CA 1.533 46.520 45.100 -0.187 0.000 0.659 183 G HN 1.015 nan 8.290 nan 0.000 0.533 184 K N -1.279 118.920 120.400 -0.335 0.000 2.395 184 K HA 0.677 4.995 4.320 -0.004 0.000 0.245 184 K C -0.908 175.308 176.600 -0.640 0.000 1.017 184 K CA -0.936 55.132 56.287 -0.365 0.000 0.852 184 K CB 1.443 33.848 32.500 -0.158 0.000 1.311 184 K HN 0.079 nan 8.250 nan 0.000 0.452 185 Y N -0.286 119.761 120.300 -0.422 0.000 2.528 185 Y HA 0.626 5.173 4.550 -0.004 0.000 0.335 185 Y C -0.061 175.266 175.900 -0.954 0.000 1.093 185 Y CA -0.793 56.901 58.100 -0.676 0.000 1.134 185 Y CB 2.092 40.019 38.460 -0.888 0.000 1.253 185 Y HN 0.602 nan 8.280 nan 0.000 0.478 186 A N 0.919 123.517 122.820 -0.370 0.000 2.498 186 A HA 0.972 5.289 4.320 -0.004 0.000 0.298 186 A C -1.527 176.190 177.584 0.222 0.000 1.075 186 A CA -0.359 51.653 52.037 -0.041 0.000 0.714 186 A CB 1.386 20.410 19.000 0.041 0.000 1.299 186 A HN 1.049 nan 8.150 nan 0.000 0.407 187 A N 0.440 123.557 122.820 0.495 0.000 2.574 187 A HA 0.897 5.215 4.320 -0.004 0.000 0.297 187 A C -0.288 177.587 177.584 0.486 0.000 1.062 187 A CA 0.140 52.494 52.037 0.529 0.000 0.686 187 A CB 1.145 20.602 19.000 0.762 0.000 1.285 187 A HN 2.051 nan 8.150 nan 0.000 0.403 188 T N -1.424 113.298 114.554 0.280 0.000 2.926 188 T HA 0.876 5.224 4.350 -0.004 0.000 0.289 188 T C -0.128 174.501 174.700 -0.117 0.000 1.054 188 T CA -0.400 61.755 62.100 0.091 0.000 1.015 188 T CB 1.696 70.529 68.868 -0.059 0.000 1.167 188 T HN 1.816 nan 8.240 nan 0.000 0.526 189 S N 0.288 115.838 115.700 -0.251 0.000 2.537 189 S HA 0.601 5.069 4.470 -0.004 0.000 0.270 189 S C -1.967 172.657 174.600 0.039 0.000 1.142 189 S CA -0.759 57.290 58.200 -0.251 0.000 0.870 189 S CB 1.436 64.042 63.200 -0.990 0.000 1.112 189 S HN 1.113 nan 8.310 nan 0.000 0.466 190 Q N 1.341 121.120 119.800 -0.036 0.000 2.416 190 Q HA 0.801 5.139 4.340 -0.004 0.000 0.281 190 Q C -1.234 174.465 176.000 -0.502 0.000 1.067 190 Q CA -1.211 54.449 55.803 -0.239 0.000 0.809 190 Q CB 1.807 30.502 28.738 -0.073 0.000 1.418 190 Q HN 0.671 nan 8.270 nan 0.000 0.411 191 V N -0.658 118.830 119.914 -0.709 0.000 2.769 191 V HA 0.719 4.837 4.120 -0.004 0.000 0.312 191 V C -1.075 174.816 176.094 -0.339 0.000 1.061 191 V CA -1.064 60.865 62.300 -0.619 0.000 0.931 191 V CB 1.707 32.989 31.823 -0.902 0.000 1.010 191 V HN 0.733 nan 8.190 nan 0.000 0.433 192 L N 4.279 125.377 121.223 -0.208 0.000 2.295 192 L HA 0.552 4.890 4.340 -0.004 0.000 0.281 192 L C -0.361 176.464 176.870 -0.074 0.000 1.018 192 L CA -0.065 54.706 54.840 -0.115 0.000 0.841 192 L CB 1.144 43.158 42.059 -0.075 0.000 1.218 192 L HN 0.611 nan 8.230 nan 0.000 0.424 193 L N 6.607 127.799 121.223 -0.052 0.000 2.264 193 L HA 0.429 4.766 4.340 -0.004 0.000 0.289 193 L C -1.911 174.964 176.870 0.007 0.000 1.044 193 L CA -1.915 52.925 54.840 0.001 0.000 0.807 193 L CB 1.302 43.378 42.059 0.027 0.000 1.192 193 L HN 0.384 nan 8.230 nan 0.000 0.425 194 P HA -0.071 nan 4.420 nan 0.000 0.256 194 P C 0.925 178.230 177.300 0.010 0.000 1.189 194 P CA 0.442 63.547 63.100 0.008 0.000 0.808 194 P CB 1.078 32.783 31.700 0.008 0.000 0.793 195 S N 4.127 119.831 115.700 0.006 0.000 2.490 195 S HA -0.265 4.203 4.470 -0.004 0.000 0.291 195 S C 1.253 175.858 174.600 0.009 0.000 1.182 195 S CA 1.875 60.080 58.200 0.007 0.000 1.215 195 S CB -0.582 62.621 63.200 0.004 0.000 1.176 195 S HN 0.545 nan 8.310 nan 0.000 0.440 196 K N 1.117 121.521 120.400 0.006 0.000 2.914 196 K HA 0.031 4.348 4.320 -0.004 0.000 0.246 196 K C -0.805 175.799 176.600 0.006 0.000 0.949 196 K CA 0.218 56.509 56.287 0.005 0.000 1.136 196 K CB -0.199 32.302 32.500 0.002 0.000 0.976 196 K HN 0.290 nan 8.250 nan 0.000 0.473 197 D N 1.044 121.450 120.400 0.011 0.000 2.483 197 D HA 0.105 4.742 4.640 -0.004 0.000 0.281 197 D C -0.692 175.620 176.300 0.021 0.000 1.174 197 D CA -0.165 53.843 54.000 0.013 0.000 0.938 197 D CB 0.748 41.559 40.800 0.017 0.000 1.002 197 D HN -0.069 nan 8.370 nan 0.000 0.501 203 D N 2.834 123.253 120.400 0.031 0.000 2.255 203 D HA 0.396 5.034 4.640 -0.004 0.000 0.249 203 D C 0.836 177.165 176.300 0.049 0.000 1.078 203 D CA -0.250 53.782 54.000 0.054 0.000 0.896 203 D CB 1.820 42.695 40.800 0.125 0.000 1.194 203 D HN 0.630 nan 8.370 nan 0.000 0.429 204 E N 0.611 120.807 120.200 -0.007 0.000 2.452 204 E HA 0.064 4.412 4.350 -0.004 0.000 0.197 204 E C 0.282 176.947 176.600 0.110 0.000 1.022 204 E CA 0.212 56.612 56.400 -0.001 0.000 0.890 204 E CB 0.105 29.757 29.700 -0.079 0.000 0.918 204 E HN 0.542 nan 8.360 nan 0.000 0.496 205 H N -2.784 116.338 119.070 0.087 0.000 2.887 205 H HA 0.640 5.194 4.556 -0.004 0.000 0.290 205 H C -1.494 173.919 175.328 0.142 0.000 1.429 205 H CA -1.478 54.635 56.048 0.107 0.000 1.137 205 H CB 0.178 29.995 29.762 0.092 0.000 1.824 205 H HN -0.127 nan 8.280 nan 0.000 0.520 206 V N 0.033 120.016 119.914 0.114 0.000 3.141 206 V HA 0.669 4.787 4.120 -0.004 0.000 0.312 206 V C -0.903 175.061 176.094 -0.217 0.000 1.157 206 V CA -0.801 61.516 62.300 0.027 0.000 1.041 206 V CB 2.511 34.457 31.823 0.205 0.000 1.071 206 V HN 0.712 nan 8.190 nan 0.000 0.441 207 V N 2.009 121.844 119.914 -0.132 0.000 2.448 207 V HA 0.417 4.535 4.120 -0.004 0.000 0.295 207 V C -0.198 175.688 176.094 -0.347 0.000 1.025 207 V CA -0.630 61.530 62.300 -0.233 0.000 0.859 207 V CB 1.416 33.109 31.823 -0.216 0.000 0.988 207 V HN 0.998 nan 8.190 nan 0.000 0.431 208 c N 6.298 124.568 118.600 -0.551 0.000 2.350 208 c HA 0.731 5.299 4.570 -0.004 0.000 0.348 208 c C -0.051 173.699 174.090 -0.566 0.000 1.260 208 c CA -0.503 55.215 56.329 -1.017 0.000 1.966 208 c CB -0.100 41.868 42.510 -0.903 0.000 2.380 208 c HN 0.990 nan 8.230 nan 0.000 0.535 209 K N 3.851 123.930 120.400 -0.535 0.000 2.422 209 K HA 0.734 5.052 4.320 -0.004 0.000 0.251 209 K C -1.020 175.388 176.600 -0.320 0.000 0.933 209 K CA -0.601 55.489 56.287 -0.328 0.000 0.798 209 K CB 2.186 34.542 32.500 -0.239 0.000 1.238 209 K HN 0.712 nan 8.250 nan 0.000 0.428 210 V N -1.053 118.650 119.914 -0.352 0.000 2.925 210 V HA 0.543 4.661 4.120 -0.004 0.000 0.311 210 V C -1.331 174.564 176.094 -0.332 0.000 1.104 210 V CA -0.878 61.137 62.300 -0.476 0.000 0.954 210 V CB 1.878 33.248 31.823 -0.756 0.000 1.022 210 V HN 0.747 nan 8.190 nan 0.000 0.427 211 Q N 3.025 122.644 119.800 -0.303 0.000 2.345 211 Q HA 0.656 4.994 4.340 -0.004 0.000 0.268 211 Q C -1.278 174.611 176.000 -0.186 0.000 1.054 211 Q CA -0.651 55.034 55.803 -0.197 0.000 0.835 211 Q CB 2.721 31.368 28.738 -0.151 0.000 1.339 211 Q HN 0.956 nan 8.270 nan 0.000 0.447 212 H N 1.110 120.041 119.070 -0.232 0.000 3.079 212 H HA 0.153 4.706 4.556 -0.004 0.000 0.356 212 H C -2.442 172.809 175.328 -0.127 0.000 1.221 212 H CA -1.671 54.251 56.048 -0.210 0.000 1.185 212 H CB 2.513 32.113 29.762 -0.270 0.000 1.882 212 H HN 0.268 nan 8.280 nan 0.000 0.543 213 P HA -0.118 nan 4.420 nan 0.000 0.216 213 P C 0.855 178.105 177.300 -0.082 0.000 1.150 213 P CA 1.263 64.191 63.100 -0.287 0.000 0.843 213 P CB 0.319 31.799 31.700 -0.367 0.000 0.787 214 N N -0.849 117.928 118.700 0.129 0.000 2.461 214 N HA 0.113 4.850 4.740 -0.004 0.000 0.188 214 N C 0.627 176.201 175.510 0.107 0.000 1.134 214 N CA 0.802 53.966 53.050 0.190 0.000 0.878 214 N CB 0.253 38.913 38.487 0.288 0.000 0.972 214 N HN 0.151 nan 8.380 nan 0.000 0.456 215 G N 0.778 109.621 108.800 0.072 0.000 2.351 215 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.472 215 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.472 215 G C -1.531 173.346 174.900 -0.038 0.000 1.570 215 G CA -0.950 44.149 45.100 -0.003 0.000 0.921 215 G HN 0.002 nan 8.290 nan 0.000 0.674 216 N N 1.185 119.843 118.700 -0.069 0.000 2.498 216 N HA 0.684 5.422 4.740 -0.004 0.000 0.287 216 N C -0.022 175.414 175.510 -0.123 0.000 1.097 216 N CA -0.310 52.676 53.050 -0.108 0.000 0.973 216 N CB 1.597 40.020 38.487 -0.107 0.000 1.153 216 N HN 0.493 nan 8.380 nan 0.000 0.472 217 K N 0.745 121.046 120.400 -0.166 0.000 2.400 217 K HA 0.500 4.817 4.320 -0.004 0.000 0.246 217 K C -0.258 176.230 176.600 -0.186 0.000 0.995 217 K CA -0.626 55.560 56.287 -0.168 0.000 0.840 217 K CB 2.220 34.605 32.500 -0.192 0.000 1.293 217 K HN 0.795 nan 8.250 nan 0.000 0.445 218 E N 0.036 120.136 120.200 -0.167 0.000 2.413 218 E HA 0.677 5.024 4.350 -0.004 0.000 0.277 218 E C -1.443 175.061 176.600 -0.160 0.000 0.958 218 E CA -1.073 55.219 56.400 -0.180 0.000 0.779 218 E CB 2.648 32.254 29.700 -0.156 0.000 1.278 218 E HN 0.285 nan 8.360 nan 0.000 0.456 219 K N 1.056 121.352 120.400 -0.173 0.000 2.561 219 K HA 0.303 4.621 4.320 -0.004 0.000 0.254 219 K C -1.622 174.900 176.600 -0.131 0.000 0.942 219 K CA -0.551 55.661 56.287 -0.125 0.000 0.818 219 K CB 1.427 33.858 32.500 -0.115 0.000 1.306 219 K HN 0.590 nan 8.250 nan 0.000 0.435 220 N N 2.069 120.720 118.700 -0.082 0.000 2.529 220 N HA 0.226 4.963 4.740 -0.004 0.000 0.278 220 N C -0.886 174.622 175.510 -0.003 0.000 1.146 220 N CA -0.356 52.616 53.050 -0.129 0.000 0.980 220 N CB 1.498 39.965 38.487 -0.032 0.000 1.124 220 N HN 0.179 nan 8.380 nan 0.000 0.458 221 V N 3.330 123.258 119.914 0.023 0.000 2.378 221 V HA 0.286 4.404 4.120 -0.004 0.000 0.288 221 V C -2.170 174.032 176.094 0.180 0.000 1.016 221 V CA -1.886 60.499 62.300 0.141 0.000 0.840 221 V CB 1.580 33.556 31.823 0.255 0.000 0.994 221 V HN 0.500 nan 8.190 nan 0.000 0.431 222 P HA 0.125 nan 4.420 nan 0.000 0.264 222 P C -0.324 177.069 177.300 0.156 0.000 1.193 222 P CA 0.133 63.343 63.100 0.184 0.000 0.763 222 P CB 0.453 32.232 31.700 0.131 0.000 0.810 223 L N 6.080 127.398 121.223 0.158 0.000 2.349 223 L HA 0.273 4.611 4.340 -0.004 0.000 0.275 223 L C -0.916 176.004 176.870 0.083 0.000 1.115 223 L CA -1.535 53.376 54.840 0.118 0.000 0.820 223 L CB 0.381 42.513 42.059 0.122 0.000 1.135 223 L HN 0.376 nan 8.230 nan 0.000 0.445 224 P HA 0.287 nan 4.420 nan 0.000 0.338 224 P C 0.046 177.368 177.300 0.037 0.000 1.417 224 P CA -0.109 63.019 63.100 0.047 0.000 0.868 224 P CB 0.943 32.667 31.700 0.039 0.000 2.131 225 V N 0.000 119.931 119.914 0.028 0.000 2.409 225 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 225 V CA 0.000 62.313 62.300 0.021 0.000 1.235 225 V CB 0.000 31.835 31.823 0.020 0.000 1.184 225 V HN 0.000 nan 8.190 nan 0.000 0.556