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 1ln2_1_A DATA FIRST_RESID 8 DATA SEQUENCE FSEEQFWEAC AELQQPALAG ADWQLLVETS GISIYRLLDK KTGLYEYKVF DATA SEQUENCE GVLEDCSPTL LADIYXDSDY RKQWDQYVKE LYEQECNGET VVYWEVKYPF DATA SEQUENCE PXSNRDYVYL RQRRDLDXEG RKIHVILARS TSXPQLGERS GVIRVKQYKQ DATA SEQUENCE SLAIESDGKK GSKVFXYYFD NPGGQIPSWL INWAAKNGVP NFLKDXARAC DATA SEQUENCE QNY 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.946 175.800 0.243 0.000 0.967 8 F CA 0.000 58.067 58.000 0.112 0.000 1.383 8 F CB 0.000 39.038 39.000 0.063 0.000 1.145 9 S N 0.625 116.578 115.700 0.422 0.000 2.677 9 S HA 0.491 4.961 4.470 -0.000 0.000 0.290 9 S C 0.702 175.596 174.600 0.490 0.000 1.124 9 S CA -0.637 57.779 58.200 0.360 0.000 1.017 9 S CB 1.626 64.964 63.200 0.230 0.000 1.215 9 S HN 0.548 nan 8.310 nan 0.000 0.524 10 E N 1.088 121.495 120.200 0.344 0.000 2.015 10 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 10 E C 1.873 178.767 176.600 0.491 0.000 0.991 10 E CA 1.396 58.028 56.400 0.387 0.000 0.802 10 E CB -0.963 28.909 29.700 0.288 0.000 0.759 10 E HN 0.738 nan 8.360 nan 0.000 0.447 11 E N 0.828 121.226 120.200 0.329 0.000 2.160 11 E HA -0.343 4.007 4.350 -0.000 0.000 0.237 11 E C 2.180 178.943 176.600 0.273 0.000 1.069 11 E CA 2.277 58.830 56.400 0.255 0.000 0.950 11 E CB -0.376 29.422 29.700 0.162 0.000 0.832 11 E HN 0.275 nan 8.360 nan 0.000 0.496 12 Q N -0.251 119.673 119.800 0.207 0.000 2.029 12 Q HA -0.227 4.113 4.340 -0.000 0.000 0.209 12 Q C 2.154 178.176 176.000 0.036 0.000 0.999 12 Q CA 2.336 58.179 55.803 0.067 0.000 0.857 12 Q CB -0.423 28.296 28.738 -0.032 0.000 0.926 12 Q HN 0.264 nan 8.270 nan 0.000 0.415 13 F N -1.233 118.719 119.950 0.002 0.000 2.087 13 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 13 F C 1.899 177.617 175.800 -0.137 0.000 1.100 13 F CA 1.401 59.330 58.000 -0.118 0.000 1.226 13 F CB -0.674 38.198 39.000 -0.213 0.000 0.983 13 F HN 0.206 nan 8.300 nan 0.000 0.479 14 W N 0.368 121.781 121.300 0.189 0.000 2.436 14 W HA -0.052 4.608 4.660 -0.000 0.000 0.284 14 W C 2.317 178.861 176.519 0.041 0.000 1.225 14 W CA 0.995 58.395 57.345 0.092 0.000 1.271 14 W CB -0.810 28.685 29.460 0.059 0.000 1.114 14 W HN 0.028 nan 8.180 nan 0.000 0.559 15 E N 0.157 120.480 120.200 0.205 0.000 2.160 15 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 15 E C 2.280 178.907 176.600 0.046 0.000 0.991 15 E CA 1.309 57.764 56.400 0.091 0.000 0.810 15 E CB -0.389 29.340 29.700 0.047 0.000 0.742 15 E HN 0.254 nan 8.360 nan 0.000 0.466 16 A N 0.367 123.215 122.820 0.046 0.000 2.015 16 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 16 A C 2.276 179.932 177.584 0.121 0.000 1.163 16 A CA 0.868 52.960 52.037 0.092 0.000 0.646 16 A CB -0.529 18.476 19.000 0.010 0.000 0.806 16 A HN 0.348 nan 8.150 nan 0.000 0.448 17 C N -1.188 118.145 119.300 0.056 0.000 2.446 17 C HA 0.194 4.654 4.460 -0.000 0.000 0.279 17 C C 3.124 178.087 174.990 -0.046 0.000 1.366 17 C CA 0.227 59.263 59.018 0.031 0.000 1.763 17 C CB -1.322 26.447 27.740 0.049 0.000 1.929 17 C HN 0.713 nan 8.230 nan 0.000 0.509 18 A N 1.344 124.122 122.820 -0.070 0.000 1.836 18 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 18 A C 1.975 179.381 177.584 -0.297 0.000 1.214 18 A CA 1.757 53.715 52.037 -0.132 0.000 0.636 18 A CB -0.903 18.037 19.000 -0.100 0.000 0.847 18 A HN 0.607 nan 8.150 nan 0.000 0.451 19 E N -0.541 119.336 120.200 -0.538 0.000 2.352 19 E HA -0.259 4.091 4.350 -0.000 0.000 0.203 19 E C 1.814 177.955 176.600 -0.765 0.000 1.024 19 E CA 1.375 57.288 56.400 -0.811 0.000 0.842 19 E CB -0.472 28.330 29.700 -1.496 0.000 0.753 19 E HN 0.595 nan 8.360 nan 0.000 0.508 20 L N 0.860 121.721 121.223 -0.604 0.000 2.027 20 L HA -0.207 4.133 4.340 -0.000 0.000 0.206 20 L C 2.269 179.109 176.870 -0.050 0.000 1.074 20 L CA 1.580 56.337 54.840 -0.137 0.000 0.745 20 L CB -0.119 41.954 42.059 0.023 0.000 0.898 20 L HN -0.069 nan 8.230 nan 0.000 0.433 21 Q N -0.297 119.450 119.800 -0.088 0.000 1.965 21 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 21 Q C 0.820 176.775 176.000 -0.076 0.000 0.981 21 Q CA 1.189 56.961 55.803 -0.051 0.000 0.834 21 Q CB -0.368 28.346 28.738 -0.041 0.000 0.900 21 Q HN 0.460 nan 8.270 nan 0.000 0.426 22 Q N 0.623 120.347 119.800 -0.126 0.000 2.339 22 Q HA 0.326 4.666 4.340 -0.000 0.000 0.268 22 Q C -2.621 173.264 176.000 -0.191 0.000 1.027 22 Q CA -2.556 53.163 55.803 -0.140 0.000 0.759 22 Q CB 1.825 30.492 28.738 -0.117 0.000 1.244 22 Q HN -0.123 nan 8.270 nan 0.000 0.464 23 P HA 0.122 nan 4.420 nan 0.000 0.263 23 P C -1.239 175.911 177.300 -0.250 0.000 1.247 23 P CA 0.240 63.201 63.100 -0.231 0.000 0.876 23 P CB 0.336 31.596 31.700 -0.733 0.000 0.928 24 A N 4.243 126.946 122.820 -0.195 0.000 2.506 24 A HA 0.289 4.609 4.320 -0.000 0.000 0.320 24 A C 0.671 178.130 177.584 -0.209 0.000 1.424 24 A CA -0.104 51.833 52.037 -0.168 0.000 1.044 24 A CB -0.615 18.312 19.000 -0.122 0.000 1.140 24 A HN 0.565 nan 8.150 nan 0.000 0.538 25 L N 1.792 122.871 121.223 -0.240 0.000 2.717 25 L HA 0.136 4.476 4.340 -0.000 0.000 0.239 25 L C 2.592 179.486 176.870 0.039 0.000 1.086 25 L CA 0.840 55.505 54.840 -0.290 0.000 0.897 25 L CB -0.178 41.619 42.059 -0.437 0.000 1.214 25 L HN 0.668 nan 8.230 nan 0.000 0.508 26 A N 1.140 123.958 122.820 -0.003 0.000 1.896 26 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 26 A C 2.324 179.973 177.584 0.108 0.000 1.206 26 A CA 2.321 54.385 52.037 0.046 0.000 0.647 26 A CB -1.483 17.519 19.000 0.003 0.000 0.828 26 A HN 0.429 nan 8.150 nan 0.000 0.455 27 G N -0.653 108.213 108.800 0.109 0.000 2.853 27 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.234 27 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.234 27 G C 0.862 175.849 174.900 0.144 0.000 1.198 27 G CA 2.571 47.749 45.100 0.130 0.000 0.767 27 G HN 1.596 nan 8.290 nan 0.000 0.657 28 A N -1.814 121.144 122.820 0.230 0.000 2.486 28 A HA 0.562 4.882 4.320 -0.000 0.000 0.277 28 A C -0.349 177.289 177.584 0.091 0.000 1.282 28 A CA 0.219 52.315 52.037 0.097 0.000 0.784 28 A CB 0.513 19.503 19.000 -0.017 0.000 1.350 28 A HN 0.128 nan 8.150 nan 0.000 0.454 29 D N 0.590 120.965 120.400 -0.042 0.000 2.738 29 D HA 0.052 4.692 4.640 -0.000 0.000 0.226 29 D C -0.511 175.757 176.300 -0.053 0.000 1.070 29 D CA 0.163 54.148 54.000 -0.024 0.000 1.153 29 D CB -0.612 40.153 40.800 -0.058 0.000 1.141 29 D HN 0.293 nan 8.370 nan 0.000 0.459 30 W N 0.791 122.155 121.300 0.106 0.000 1.975 30 W HA 0.274 4.934 4.660 -0.000 0.000 0.359 30 W C 0.984 177.632 176.519 0.216 0.000 1.363 30 W CA -0.141 57.316 57.345 0.186 0.000 1.376 30 W CB 0.574 30.176 29.460 0.237 0.000 1.231 30 W HN 0.078 nan 8.180 nan 0.000 0.641 31 Q N 0.642 120.787 119.800 0.574 0.000 2.386 31 Q HA 0.244 4.584 4.340 -0.000 0.000 0.274 31 Q C -1.080 175.038 176.000 0.197 0.000 1.011 31 Q CA -1.076 54.921 55.803 0.323 0.000 0.867 31 Q CB 2.560 31.407 28.738 0.182 0.000 1.409 31 Q HN 0.335 nan 8.270 nan 0.000 0.395 32 L N 1.461 122.661 121.223 -0.038 0.000 2.464 32 L HA 0.268 4.608 4.340 -0.000 0.000 0.224 32 L C 0.002 176.782 176.870 -0.151 0.000 1.219 32 L CA 0.714 55.319 54.840 -0.392 0.000 0.831 32 L CB 0.563 42.430 42.059 -0.320 0.000 1.284 32 L HN 0.830 nan 8.230 nan 0.000 0.522 33 L N -0.675 120.457 121.223 -0.153 0.000 2.598 33 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 33 L C -1.061 175.769 176.870 -0.066 0.000 1.073 33 L CA 0.444 55.250 54.840 -0.056 0.000 1.361 33 L CB 0.471 42.535 42.059 0.009 0.000 2.544 33 L HN 0.319 nan 8.230 nan 0.000 0.561 34 V N 0.293 120.155 119.914 -0.086 0.000 3.167 34 V HA 0.500 4.620 4.120 -0.000 0.000 0.293 34 V C -1.571 174.494 176.094 -0.048 0.000 1.379 34 V CA -0.843 61.418 62.300 -0.065 0.000 1.019 34 V CB 2.200 33.981 31.823 -0.070 0.000 1.115 34 V HN 0.164 nan 8.190 nan 0.000 0.442 35 E N 0.931 121.115 120.200 -0.027 0.000 2.278 35 E HA 0.759 5.109 4.350 -0.000 0.000 0.272 35 E C -1.406 175.193 176.600 -0.002 0.000 0.890 35 E CA -0.599 55.803 56.400 0.003 0.000 0.770 35 E CB 2.587 32.291 29.700 0.007 0.000 1.212 35 E HN 0.731 nan 8.360 nan 0.000 0.415 36 T N -0.129 114.430 114.554 0.008 0.000 2.802 36 T HA 0.118 4.468 4.350 -0.000 0.000 0.311 36 T C 0.176 174.883 174.700 0.010 0.000 1.405 36 T CA -0.362 61.738 62.100 -0.000 0.000 1.016 36 T CB 1.476 70.335 68.868 -0.016 0.000 1.352 36 T HN 0.653 nan 8.240 nan 0.000 0.498 37 S N -0.369 115.333 115.700 0.003 0.000 3.155 37 S HA -0.162 4.308 4.470 -0.000 0.000 0.356 37 S C 1.232 175.841 174.600 0.015 0.000 1.181 37 S CA 1.615 59.816 58.200 0.002 0.000 1.001 37 S CB -2.058 61.139 63.200 -0.005 0.000 0.944 37 S HN 2.689 nan 8.310 nan 0.000 0.597 38 G N -0.333 108.482 108.800 0.026 0.000 2.270 38 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.224 38 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.224 38 G C -0.320 174.620 174.900 0.067 0.000 1.079 38 G CA -0.166 44.959 45.100 0.041 0.000 0.807 38 G HN 1.119 nan 8.290 nan 0.000 0.492 39 I N 0.720 121.332 120.570 0.070 0.000 2.680 39 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 39 I C 0.028 176.212 176.117 0.111 0.000 1.244 39 I CA -0.742 60.620 61.300 0.102 0.000 1.042 39 I CB 2.361 40.403 38.000 0.071 0.000 1.277 39 I HN 0.305 nan 8.210 nan 0.000 0.423 40 S N 5.864 121.687 115.700 0.204 0.000 2.532 40 S HA 0.821 5.291 4.470 -0.000 0.000 0.301 40 S C -0.784 173.969 174.600 0.255 0.000 1.083 40 S CA -0.771 57.547 58.200 0.197 0.000 1.025 40 S CB 2.541 65.894 63.200 0.255 0.000 1.056 40 S HN 0.379 nan 8.310 nan 0.000 0.494 41 I N 2.450 123.073 120.570 0.088 0.000 2.410 41 I HA 0.419 4.589 4.170 -0.000 0.000 0.286 41 I C -1.171 175.006 176.117 0.100 0.000 1.009 41 I CA -0.331 61.060 61.300 0.151 0.000 1.111 41 I CB 0.907 38.944 38.000 0.062 0.000 1.262 41 I HN 0.643 nan 8.210 nan 0.000 0.443 42 Y N 5.321 125.844 120.300 0.372 0.000 2.488 42 Y HA 0.785 5.335 4.550 -0.000 0.000 0.325 42 Y C 0.361 176.663 175.900 0.670 0.000 1.204 42 Y CA -0.671 57.735 58.100 0.510 0.000 1.229 42 Y CB 1.370 40.156 38.460 0.543 0.000 1.274 42 Y HN 0.483 nan 8.280 nan 0.000 0.493 43 R N 0.964 121.941 120.500 0.795 0.000 2.604 43 R HA 0.699 5.039 4.340 -0.000 0.000 0.270 43 R C -2.641 173.544 176.300 -0.192 0.000 1.052 43 R CA -0.914 55.379 56.100 0.323 0.000 0.902 43 R CB 1.175 31.506 30.300 0.053 0.000 1.233 43 R HN 0.612 nan 8.270 nan 0.000 0.455 44 L N 3.219 123.958 121.223 -0.807 0.000 2.333 44 L HA 0.490 4.830 4.340 -0.000 0.000 0.280 44 L C -1.379 175.076 176.870 -0.692 0.000 1.004 44 L CA -1.005 53.252 54.840 -0.972 0.000 0.820 44 L CB 1.869 43.003 42.059 -1.541 0.000 1.247 44 L HN 0.751 nan 8.230 nan 0.000 0.416 45 L N 4.263 125.076 121.223 -0.683 0.000 2.264 45 L HA 0.432 4.772 4.340 -0.000 0.000 0.289 45 L C -0.551 176.007 176.870 -0.520 0.000 1.044 45 L CA -0.080 54.217 54.840 -0.905 0.000 0.807 45 L CB 1.078 42.611 42.059 -0.877 0.000 1.192 45 L HN 0.672 nan 8.230 nan 0.000 0.425 46 D N 3.590 123.736 120.400 -0.423 0.000 2.344 46 D HA 0.085 4.725 4.640 -0.000 0.000 0.253 46 D C 0.799 176.974 176.300 -0.209 0.000 1.255 46 D CA 0.186 54.033 54.000 -0.255 0.000 0.894 46 D CB 0.781 41.472 40.800 -0.181 0.000 1.067 46 D HN 0.608 nan 8.370 nan 0.000 0.492 47 K N 2.483 122.778 120.400 -0.175 0.000 2.211 47 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 47 K C 1.451 178.000 176.600 -0.086 0.000 1.047 47 K CA 1.059 57.271 56.287 -0.126 0.000 0.935 47 K CB 0.209 32.650 32.500 -0.099 0.000 0.728 47 K HN 0.440 nan 8.250 nan 0.000 0.452 48 K N -0.137 120.217 120.400 -0.077 0.000 2.044 48 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 48 K C 2.235 178.812 176.600 -0.037 0.000 1.049 48 K CA 1.725 57.982 56.287 -0.050 0.000 0.945 48 K CB -0.019 32.453 32.500 -0.045 0.000 0.724 48 K HN 0.242 nan 8.250 nan 0.000 0.440 49 T N -3.090 111.440 114.554 -0.040 0.000 3.057 49 T HA 0.179 4.529 4.350 -0.000 0.000 0.254 49 T C 1.472 176.168 174.700 -0.007 0.000 1.094 49 T CA 0.515 62.609 62.100 -0.010 0.000 1.088 49 T CB 0.493 69.372 68.868 0.018 0.000 0.934 49 T HN 0.353 nan 8.240 nan 0.000 0.497 50 G N 1.401 110.174 108.800 -0.046 0.000 2.179 50 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 50 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 50 G C -0.010 174.884 174.900 -0.011 0.000 0.977 50 G CA 0.298 45.379 45.100 -0.032 0.000 0.641 50 G HN 0.642 nan 8.290 nan 0.000 0.533 51 L N -0.591 120.625 121.223 -0.011 0.000 2.439 51 L HA 0.628 4.968 4.340 -0.000 0.000 0.261 51 L C 0.620 177.450 176.870 -0.067 0.000 1.153 51 L CA -0.917 53.984 54.840 0.101 0.000 0.808 51 L CB 0.508 42.728 42.059 0.270 0.000 1.126 51 L HN 0.081 nan 8.230 nan 0.000 0.460 52 Y N 0.058 120.392 120.300 0.056 0.000 2.528 52 Y HA 0.393 4.943 4.550 -0.000 0.000 0.335 52 Y C -0.147 175.727 175.900 -0.043 0.000 1.093 52 Y CA -0.633 57.381 58.100 -0.145 0.000 1.134 52 Y CB 1.875 40.095 38.460 -0.400 0.000 1.253 52 Y HN 0.466 nan 8.280 nan 0.000 0.478 53 E N 1.608 121.742 120.200 -0.109 0.000 2.255 53 E HA 0.344 4.694 4.350 -0.000 0.000 0.256 53 E C -1.855 174.802 176.600 0.096 0.000 0.887 53 E CA -0.445 56.005 56.400 0.083 0.000 0.782 53 E CB 0.771 30.490 29.700 0.032 0.000 1.214 53 E HN 0.516 nan 8.360 nan 0.000 0.417 54 Y N 2.286 122.785 120.300 0.332 0.000 2.403 54 Y HA 0.506 5.056 4.550 -0.000 0.000 0.323 54 Y C 0.260 176.355 175.900 0.325 0.000 1.226 54 Y CA -0.566 57.753 58.100 0.365 0.000 1.235 54 Y CB 1.503 40.037 38.460 0.124 0.000 1.248 54 Y HN 0.270 nan 8.280 nan 0.000 0.489 55 K N 1.010 121.665 120.400 0.425 0.000 2.525 55 K HA 0.723 5.043 4.320 -0.000 0.000 0.254 55 K C -2.053 174.442 176.600 -0.174 0.000 0.934 55 K CA -0.626 55.642 56.287 -0.031 0.000 0.802 55 K CB 2.252 34.562 32.500 -0.316 0.000 1.295 55 K HN 0.416 nan 8.250 nan 0.000 0.433 56 V N 3.944 123.487 119.914 -0.619 0.000 2.760 56 V HA 0.631 4.751 4.120 -0.000 0.000 0.309 56 V C -1.198 174.428 176.094 -0.780 0.000 1.077 56 V CA -0.848 61.166 62.300 -0.477 0.000 0.910 56 V CB 1.352 33.035 31.823 -0.234 0.000 1.008 56 V HN 0.600 nan 8.190 nan 0.000 0.424 57 F N 0.921 120.959 119.950 0.147 0.000 2.650 57 F HA 1.039 5.566 4.527 -0.000 0.000 0.320 57 F C 0.636 176.501 175.800 0.109 0.000 1.091 57 F CA -0.440 57.653 58.000 0.154 0.000 0.962 57 F CB 2.054 41.148 39.000 0.157 0.000 1.363 57 F HN 0.904 nan 8.300 nan 0.000 0.482 58 G N -0.540 108.442 108.800 0.303 0.000 2.359 58 G HA2 0.449 4.409 3.960 -0.000 0.000 0.293 58 G HA3 0.449 4.409 3.960 -0.000 0.000 0.293 58 G C -2.624 172.349 174.900 0.122 0.000 1.300 58 G CA -0.704 44.506 45.100 0.183 0.000 0.888 58 G HN 0.762 nan 8.290 nan 0.000 0.541 59 V N 0.185 120.149 119.914 0.084 0.000 2.733 59 V HA 0.591 4.711 4.120 -0.000 0.000 0.306 59 V C -0.413 175.704 176.094 0.037 0.000 1.084 59 V CA -0.543 61.792 62.300 0.057 0.000 0.905 59 V CB 1.738 33.591 31.823 0.050 0.000 1.010 59 V HN 0.730 nan 8.190 nan 0.000 0.424 60 L N 4.138 125.376 121.223 0.024 0.000 2.387 60 L HA 0.523 4.863 4.340 -0.000 0.000 0.259 60 L C -0.043 176.825 176.870 -0.003 0.000 1.050 60 L CA -0.553 54.291 54.840 0.006 0.000 0.922 60 L CB 1.058 43.115 42.059 -0.003 0.000 1.280 60 L HN 0.601 nan 8.230 nan 0.000 0.449 61 E N 1.589 121.788 120.200 -0.002 0.000 2.408 61 E HA 0.142 4.492 4.350 -0.000 0.000 0.259 61 E C 0.176 176.766 176.600 -0.018 0.000 1.110 61 E CA -0.004 56.392 56.400 -0.005 0.000 0.929 61 E CB 0.323 30.021 29.700 -0.002 0.000 0.971 61 E HN 0.424 nan 8.360 nan 0.000 0.438 62 D N -1.124 119.264 120.400 -0.019 0.000 2.981 62 D HA -0.162 4.478 4.640 -0.000 0.000 0.203 62 D C -0.835 175.440 176.300 -0.042 0.000 1.049 62 D CA 0.574 54.557 54.000 -0.029 0.000 1.003 62 D CB -1.661 39.119 40.800 -0.034 0.000 1.085 62 D HN 0.318 nan 8.370 nan 0.000 0.432 63 C N 2.426 121.703 119.300 -0.039 0.000 2.294 63 C HA 0.391 4.851 4.460 -0.000 0.000 0.319 63 C C 0.567 175.529 174.990 -0.047 0.000 1.164 63 C CA -0.601 58.384 59.018 -0.055 0.000 1.497 63 C CB 0.388 28.095 27.740 -0.055 0.000 2.061 63 C HN 0.187 nan 8.230 nan 0.000 0.438 64 S N 5.493 121.162 115.700 -0.050 0.000 2.555 64 S HA 0.031 4.501 4.470 -0.000 0.000 0.293 64 S C -1.452 173.101 174.600 -0.077 0.000 1.248 64 S CA -0.362 57.812 58.200 -0.042 0.000 1.096 64 S CB 0.417 63.599 63.200 -0.031 0.000 0.881 64 S HN 0.571 nan 8.310 nan 0.000 0.498 65 P HA -0.192 nan 4.420 nan 0.000 0.218 65 P C 1.748 178.813 177.300 -0.392 0.000 1.150 65 P CA 1.228 64.258 63.100 -0.117 0.000 0.841 65 P CB 0.066 31.787 31.700 0.034 0.000 0.784 66 T N -2.095 112.298 114.554 -0.269 0.000 2.896 66 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 66 T C 1.643 176.224 174.700 -0.198 0.000 1.050 66 T CA 0.748 62.675 62.100 -0.288 0.000 1.140 66 T CB -0.604 68.240 68.868 -0.041 0.000 0.877 66 T HN -0.081 nan 8.240 nan 0.000 0.457 67 L N 0.374 121.515 121.223 -0.137 0.000 2.007 67 L HA 0.032 4.372 4.340 -0.000 0.000 0.205 67 L C 2.571 179.325 176.870 -0.194 0.000 1.073 67 L CA 0.983 55.736 54.840 -0.145 0.000 0.744 67 L CB -0.777 41.197 42.059 -0.142 0.000 0.898 67 L HN 0.293 nan 8.230 nan 0.000 0.435 68 L N 0.577 121.703 121.223 -0.161 0.000 2.034 68 L HA -0.297 4.043 4.340 -0.000 0.000 0.217 68 L C 2.649 179.498 176.870 -0.034 0.000 1.077 68 L CA 2.310 57.091 54.840 -0.098 0.000 0.769 68 L CB -0.798 41.216 42.059 -0.075 0.000 0.890 68 L HN 0.241 nan 8.230 nan 0.000 0.435 69 A N -1.130 121.623 122.820 -0.111 0.000 1.877 69 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 69 A C 1.979 179.605 177.584 0.069 0.000 1.186 69 A CA 1.915 53.932 52.037 -0.034 0.000 0.620 69 A CB -0.928 17.966 19.000 -0.177 0.000 0.822 69 A HN 0.550 nan 8.150 nan 0.000 0.443 70 D N 0.072 120.472 120.400 -0.001 0.000 2.123 70 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 70 D C 1.700 178.031 176.300 0.053 0.000 0.992 70 D CA 1.164 55.199 54.000 0.058 0.000 0.833 70 D CB -0.395 40.456 40.800 0.085 0.000 0.954 70 D HN 0.512 nan 8.370 nan 0.000 0.455 71 I N -0.446 120.065 120.570 -0.099 0.000 2.756 71 I HA -0.181 3.988 4.170 -0.000 0.000 0.262 71 I C 1.074 177.317 176.117 0.209 0.000 1.225 71 I CA 0.242 61.509 61.300 -0.055 0.000 1.472 71 I CB -0.094 37.785 38.000 -0.201 0.000 1.094 71 I HN 0.013 nan 8.210 nan 0.000 0.454 75 S N 1.547 117.282 115.700 0.059 0.000 2.343 75 S HA -0.149 4.321 4.470 -0.000 0.000 0.219 75 S C 1.286 175.874 174.600 -0.020 0.000 1.033 75 S CA 1.119 59.280 58.200 -0.065 0.000 1.014 75 S CB -0.009 63.138 63.200 -0.087 0.000 0.915 75 S HN 0.518 nan 8.310 nan 0.000 0.435 76 D N 0.004 120.436 120.400 0.053 0.000 2.170 76 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 76 D C 1.571 177.955 176.300 0.139 0.000 1.004 76 D CA 1.428 55.473 54.000 0.076 0.000 0.860 76 D CB -0.305 40.559 40.800 0.106 0.000 0.931 76 D HN 0.539 nan 8.370 nan 0.000 0.448 77 Y N 0.558 120.917 120.300 0.097 0.000 2.231 77 Y HA -0.041 4.508 4.550 -0.000 0.000 0.294 77 Y C 2.377 178.363 175.900 0.144 0.000 1.120 77 Y CA 1.185 59.411 58.100 0.210 0.000 1.141 77 Y CB -0.139 38.545 38.460 0.373 0.000 1.022 77 Y HN -0.247 nan 8.280 nan 0.000 0.523 78 R N 1.425 122.000 120.500 0.124 0.000 2.096 78 R HA -0.181 4.159 4.340 -0.000 0.000 0.240 78 R C 2.128 178.001 176.300 -0.713 0.000 1.139 78 R CA 2.142 57.959 56.100 -0.472 0.000 0.952 78 R CB -0.560 29.567 30.300 -0.288 0.000 0.854 78 R HN 0.273 nan 8.270 nan 0.000 0.436 79 K N 0.032 120.184 120.400 -0.414 0.000 2.113 79 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 79 K C 2.140 178.562 176.600 -0.296 0.000 1.047 79 K CA 1.948 58.022 56.287 -0.355 0.000 0.928 79 K CB -0.160 32.207 32.500 -0.222 0.000 0.716 79 K HN 0.457 nan 8.250 nan 0.000 0.446 80 Q N -0.029 119.625 119.800 -0.244 0.000 2.119 80 Q HA -0.152 4.188 4.340 -0.000 0.000 0.201 80 Q C 1.722 177.630 176.000 -0.154 0.000 0.972 80 Q CA 1.461 57.167 55.803 -0.161 0.000 0.847 80 Q CB 0.088 28.774 28.738 -0.087 0.000 0.903 80 Q HN 0.590 nan 8.270 nan 0.000 0.433 81 W N -0.544 120.579 121.300 -0.295 0.000 2.993 81 W HA 0.259 4.918 4.660 -0.000 0.000 0.290 81 W C -0.125 176.338 176.519 -0.093 0.000 1.203 81 W CA -0.282 56.924 57.345 -0.232 0.000 1.582 81 W CB -0.202 29.048 29.460 -0.351 0.000 1.033 81 W HN -0.042 nan 8.180 nan 0.000 0.594 82 D N 3.184 123.165 120.400 -0.698 0.000 2.470 82 D HA -0.037 4.602 4.640 -0.000 0.000 0.226 82 D C 1.684 177.926 176.300 -0.097 0.000 1.196 82 D CA 0.298 54.054 54.000 -0.407 0.000 0.979 82 D CB 0.601 41.049 40.800 -0.587 0.000 1.059 82 D HN 0.186 nan 8.370 nan 0.000 0.515 83 Q N 2.666 122.438 119.800 -0.045 0.000 2.421 83 Q HA -0.266 4.074 4.340 -0.000 0.000 0.215 83 Q C 0.103 175.888 176.000 -0.358 0.000 0.994 83 Q CA 1.595 57.261 55.803 -0.228 0.000 0.909 83 Q CB -0.011 28.525 28.738 -0.336 0.000 0.920 83 Q HN 0.661 nan 8.270 nan 0.000 0.451 84 Y N -1.311 119.024 120.300 0.058 0.000 2.485 84 Y HA 0.249 4.799 4.550 -0.000 0.000 0.260 84 Y C -0.014 175.931 175.900 0.075 0.000 1.173 84 Y CA -0.466 57.664 58.100 0.051 0.000 1.252 84 Y CB 1.116 39.593 38.460 0.029 0.000 1.123 84 Y HN -0.159 nan 8.280 nan 0.000 0.524 85 V N 1.600 121.601 119.914 0.145 0.000 2.320 85 V HA 0.120 4.239 4.120 -0.000 0.000 0.265 85 V C 0.996 177.087 176.094 -0.005 0.000 1.048 85 V CA -0.462 61.879 62.300 0.069 0.000 0.865 85 V CB 1.203 32.921 31.823 -0.175 0.000 1.043 85 V HN 0.107 nan 8.190 nan 0.000 0.474 86 K N 4.096 124.535 120.400 0.066 0.000 2.007 86 K HA 0.003 4.323 4.320 -0.000 0.000 0.206 86 K C 0.698 177.321 176.600 0.038 0.000 1.047 86 K CA 1.323 57.646 56.287 0.060 0.000 0.937 86 K CB 0.249 32.819 32.500 0.117 0.000 0.718 86 K HN 0.651 nan 8.250 nan 0.000 0.438 87 E N -0.863 119.365 120.200 0.046 0.000 2.331 87 E HA 0.530 4.880 4.350 -0.000 0.000 0.275 87 E C -2.162 174.422 176.600 -0.028 0.000 0.895 87 E CA -0.752 55.699 56.400 0.086 0.000 0.753 87 E CB 1.339 31.205 29.700 0.276 0.000 1.216 87 E HN 0.038 nan 8.360 nan 0.000 0.434 88 L N 5.198 126.415 121.223 -0.010 0.000 2.614 88 L HA 0.660 4.999 4.340 -0.000 0.000 0.264 88 L C -2.141 174.781 176.870 0.086 0.000 0.940 88 L CA -0.419 54.316 54.840 -0.175 0.000 0.903 88 L CB 1.279 42.966 42.059 -0.620 0.000 1.306 88 L HN 0.639 nan 8.230 nan 0.000 0.410 89 Y N 1.354 121.644 120.300 -0.017 0.000 2.592 89 Y HA 0.801 5.351 4.550 -0.000 0.000 0.334 89 Y C -1.392 174.523 175.900 0.025 0.000 1.136 89 Y CA -0.949 57.154 58.100 0.005 0.000 1.042 89 Y CB 1.324 39.805 38.460 0.035 0.000 1.325 89 Y HN 0.602 nan 8.280 nan 0.000 0.457 90 E N 2.313 122.574 120.200 0.102 0.000 2.227 90 E HA 0.494 4.844 4.350 -0.000 0.000 0.268 90 E C -1.431 175.230 176.600 0.103 0.000 0.907 90 E CA -1.209 55.203 56.400 0.020 0.000 0.786 90 E CB 2.536 32.252 29.700 0.027 0.000 1.191 90 E HN 0.650 nan 8.360 nan 0.000 0.411 91 Q N 1.058 120.891 119.800 0.055 0.000 2.462 91 Q HA 0.417 4.757 4.340 -0.000 0.000 0.285 91 Q C -1.081 174.949 176.000 0.050 0.000 1.035 91 Q CA -1.050 54.802 55.803 0.082 0.000 0.799 91 Q CB 1.756 30.561 28.738 0.113 0.000 1.452 91 Q HN 0.213 nan 8.270 nan 0.000 0.404 92 E N 0.850 121.082 120.200 0.052 0.000 2.249 92 E HA 0.372 4.722 4.350 -0.000 0.000 0.280 92 E C -1.277 175.346 176.600 0.039 0.000 1.016 92 E CA -0.333 56.093 56.400 0.044 0.000 0.830 92 E CB 1.847 31.573 29.700 0.044 0.000 1.081 92 E HN 0.639 nan 8.360 nan 0.000 0.395 93 C N 5.170 124.489 119.300 0.033 0.000 2.442 93 C HA 0.339 4.799 4.460 -0.000 0.000 0.335 93 C C 0.588 175.592 174.990 0.023 0.000 1.134 93 C CA -0.386 58.648 59.018 0.027 0.000 1.344 93 C CB -1.839 25.916 27.740 0.024 0.000 1.956 93 C HN 1.044 nan 8.230 nan 0.000 0.438 94 N N 2.730 121.443 118.700 0.022 0.000 1.258 94 N HA -0.238 4.502 4.740 -0.000 0.000 0.141 94 N C 0.898 176.423 175.510 0.025 0.000 0.811 94 N CA 1.487 54.549 53.050 0.020 0.000 0.960 94 N CB -1.349 37.147 38.487 0.014 0.000 1.205 94 N HN 0.834 nan 8.380 nan 0.000 0.527 95 G N 0.377 109.192 108.800 0.025 0.000 3.126 95 G HA2 0.221 4.181 3.960 -0.000 0.000 0.224 95 G HA3 0.221 4.181 3.960 -0.000 0.000 0.224 95 G C -0.167 174.758 174.900 0.042 0.000 1.142 95 G CA 0.141 45.261 45.100 0.033 0.000 0.759 95 G HN 0.429 nan 8.290 nan 0.000 0.550 96 E N -0.145 120.077 120.200 0.037 0.000 2.243 96 E HA 0.460 4.810 4.350 -0.000 0.000 0.260 96 E C -0.809 175.823 176.600 0.053 0.000 0.985 96 E CA -0.555 55.875 56.400 0.050 0.000 0.858 96 E CB 1.344 31.062 29.700 0.030 0.000 1.210 96 E HN -0.097 nan 8.360 nan 0.000 0.411 97 T N 1.367 115.966 114.554 0.074 0.000 2.738 97 T HA 0.281 4.631 4.350 -0.000 0.000 0.298 97 T C -0.471 174.251 174.700 0.037 0.000 0.962 97 T CA -0.492 61.646 62.100 0.063 0.000 0.972 97 T CB 0.303 69.224 68.868 0.089 0.000 0.928 97 T HN 0.089 nan 8.240 nan 0.000 0.474 98 V N 4.749 124.660 119.914 -0.005 0.000 2.427 98 V HA 0.448 4.568 4.120 -0.000 0.000 0.286 98 V C 0.241 176.236 176.094 -0.166 0.000 1.034 98 V CA -0.768 61.494 62.300 -0.062 0.000 0.893 98 V CB 1.616 33.423 31.823 -0.025 0.000 0.982 98 V HN 0.607 nan 8.190 nan 0.000 0.452 99 V N 4.512 124.201 119.914 -0.376 0.000 2.630 99 V HA 0.442 4.562 4.120 -0.000 0.000 0.305 99 V C -0.951 174.896 176.094 -0.413 0.000 1.046 99 V CA -0.744 61.256 62.300 -0.500 0.000 0.934 99 V CB 1.711 33.010 31.823 -0.873 0.000 1.003 99 V HN 0.778 nan 8.190 nan 0.000 0.451 100 Y N 3.771 123.815 120.300 -0.426 0.000 2.350 100 Y HA 0.641 5.191 4.550 -0.000 0.000 0.338 100 Y C -1.257 174.613 175.900 -0.049 0.000 0.961 100 Y CA -1.095 56.822 58.100 -0.306 0.000 1.100 100 Y CB 1.451 39.466 38.460 -0.742 0.000 1.179 100 Y HN 0.720 nan 8.280 nan 0.000 0.454 101 W N 7.514 128.286 121.300 -0.879 0.000 3.022 101 W HA 0.444 5.104 4.660 -0.000 0.000 0.335 101 W C -1.744 174.439 176.519 -0.560 0.000 1.133 101 W CA -0.916 56.130 57.345 -0.499 0.000 1.219 101 W CB 2.145 31.518 29.460 -0.146 0.000 1.409 101 W HN 0.714 nan 8.180 nan 0.000 0.507 102 E N 4.008 124.283 120.200 0.126 0.000 2.191 102 E HA 0.469 4.819 4.350 -0.000 0.000 0.263 102 E C -1.514 175.311 176.600 0.375 0.000 0.881 102 E CA -0.376 56.136 56.400 0.187 0.000 0.757 102 E CB 2.035 31.839 29.700 0.173 0.000 1.147 102 E HN 0.153 nan 8.360 nan 0.000 0.414 103 V N 4.531 124.656 119.914 0.353 0.000 2.481 103 V HA 0.271 4.391 4.120 -0.000 0.000 0.286 103 V C 0.039 176.333 176.094 0.332 0.000 1.042 103 V CA -0.733 61.763 62.300 0.328 0.000 0.928 103 V CB 1.507 33.485 31.823 0.258 0.000 0.986 103 V HN 0.614 nan 8.190 nan 0.000 0.462 104 K N 4.130 124.680 120.400 0.251 0.000 2.316 104 K HA 0.386 4.706 4.320 -0.000 0.000 0.289 104 K C -1.359 175.317 176.600 0.126 0.000 1.070 104 K CA -0.134 56.288 56.287 0.225 0.000 0.928 104 K CB 0.436 33.042 32.500 0.178 0.000 1.039 104 K HN 0.501 nan 8.250 nan 0.000 0.480 105 Y N 2.481 122.810 120.300 0.049 0.000 2.420 105 Y HA 0.265 4.815 4.550 -0.000 0.000 0.334 105 Y C -1.897 174.018 175.900 0.025 0.000 1.094 105 Y CA -2.773 55.325 58.100 -0.004 0.000 1.126 105 Y CB 0.711 39.149 38.460 -0.038 0.000 1.217 105 Y HN 0.499 nan 8.280 nan 0.000 0.462 106 P HA -0.055 nan 4.420 nan 0.000 0.264 106 P C -0.746 176.656 177.300 0.170 0.000 1.183 106 P CA 0.138 63.306 63.100 0.112 0.000 0.763 106 P CB 0.249 32.024 31.700 0.125 0.000 0.807 107 F N 4.723 124.709 119.950 0.061 0.000 2.429 107 F HA 0.298 4.825 4.527 -0.000 0.000 0.348 107 F C -1.379 174.456 175.800 0.059 0.000 1.109 107 F CA -1.637 56.397 58.000 0.056 0.000 1.232 107 F CB -0.229 38.789 39.000 0.030 0.000 1.157 107 F HN 0.371 nan 8.300 nan 0.000 0.564 111 N N 0.891 119.589 118.700 -0.003 0.000 2.263 111 N HA 0.497 5.237 4.740 -0.000 0.000 0.239 111 N C -0.093 175.324 175.510 -0.154 0.000 1.317 111 N CA -0.125 52.971 53.050 0.078 0.000 0.909 111 N CB 0.136 38.723 38.487 0.167 0.000 1.171 111 N HN 0.471 nan 8.380 nan 0.000 0.492 112 R N -0.120 120.331 120.500 -0.082 0.000 2.750 112 R HA 0.422 4.762 4.340 -0.000 0.000 0.281 112 R C -1.256 175.025 176.300 -0.032 0.000 0.972 112 R CA -0.696 55.295 56.100 -0.181 0.000 0.912 112 R CB 1.163 31.306 30.300 -0.261 0.000 1.187 112 R HN 0.717 nan 8.270 nan 0.000 0.464 113 D N 0.712 121.025 120.400 -0.145 0.000 2.819 113 D HA 0.265 4.905 4.640 -0.000 0.000 0.232 113 D C -1.159 175.017 176.300 -0.208 0.000 1.160 113 D CA -0.496 53.468 54.000 -0.060 0.000 0.858 113 D CB 0.932 41.768 40.800 0.060 0.000 1.610 113 D HN 0.259 nan 8.370 nan 0.000 0.481 114 Y N 0.123 120.333 120.300 -0.151 0.000 2.429 114 Y HA 0.596 5.146 4.550 -0.000 0.000 0.342 114 Y C 0.013 175.976 175.900 0.104 0.000 1.004 114 Y CA -1.211 56.860 58.100 -0.048 0.000 1.075 114 Y CB 2.349 40.675 38.460 -0.224 0.000 1.214 114 Y HN 0.207 nan 8.280 nan 0.000 0.455 115 V N 4.378 124.506 119.914 0.356 0.000 2.531 115 V HA 0.589 4.709 4.120 -0.000 0.000 0.301 115 V C -1.213 175.122 176.094 0.401 0.000 1.034 115 V CA -0.946 61.523 62.300 0.281 0.000 0.865 115 V CB 0.922 32.874 31.823 0.214 0.000 0.995 115 V HN 0.761 nan 8.190 nan 0.000 0.424 116 Y N 2.676 123.089 120.300 0.188 0.000 2.677 116 Y HA 0.764 5.314 4.550 -0.000 0.000 0.334 116 Y C -1.620 174.408 175.900 0.214 0.000 1.196 116 Y CA -1.555 56.690 58.100 0.242 0.000 1.059 116 Y CB 1.410 40.111 38.460 0.402 0.000 1.315 116 Y HN 0.363 nan 8.280 nan 0.000 0.455 117 L N 3.270 124.719 121.223 0.377 0.000 2.264 117 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 117 L C -0.119 177.080 176.870 0.548 0.000 1.044 117 L CA -0.448 54.565 54.840 0.289 0.000 0.807 117 L CB 1.439 43.568 42.059 0.116 0.000 1.192 117 L HN 0.745 nan 8.230 nan 0.000 0.425 118 R N 3.434 124.197 120.500 0.438 0.000 2.711 118 R HA 0.621 4.961 4.340 -0.000 0.000 0.284 118 R C -1.248 175.301 176.300 0.415 0.000 0.968 118 R CA -0.510 55.874 56.100 0.473 0.000 0.924 118 R CB 1.744 32.302 30.300 0.429 0.000 1.162 118 R HN 0.642 nan 8.270 nan 0.000 0.465 119 Q N 2.694 122.687 119.800 0.323 0.000 2.327 119 Q HA 0.236 4.576 4.340 -0.000 0.000 0.265 119 Q C -1.857 174.298 176.000 0.259 0.000 0.993 119 Q CA -0.804 55.198 55.803 0.331 0.000 0.885 119 Q CB 1.878 30.948 28.738 0.553 0.000 1.379 119 Q HN 0.730 nan 8.270 nan 0.000 0.408 120 R N 3.148 123.829 120.500 0.300 0.000 2.670 120 R HA 0.672 5.012 4.340 -0.000 0.000 0.289 120 R C -1.284 175.171 176.300 0.258 0.000 0.965 120 R CA -0.511 55.760 56.100 0.283 0.000 0.899 120 R CB 1.624 32.047 30.300 0.205 0.000 1.173 120 R HN 0.563 nan 8.270 nan 0.000 0.456 121 R N 2.372 123.003 120.500 0.218 0.000 2.621 121 R HA 0.251 4.591 4.340 -0.000 0.000 0.284 121 R C -1.483 174.769 176.300 -0.079 0.000 0.998 121 R CA -0.892 55.177 56.100 -0.052 0.000 0.895 121 R CB 2.198 32.188 30.300 -0.516 0.000 1.195 121 R HN 0.707 nan 8.270 nan 0.000 0.450 122 D N 4.729 125.056 120.400 -0.121 0.000 2.412 122 D HA 0.237 4.877 4.640 -0.000 0.000 0.224 122 D C 0.256 176.403 176.300 -0.255 0.000 1.093 122 D CA -0.210 53.666 54.000 -0.208 0.000 0.850 122 D CB 1.427 42.128 40.800 -0.165 0.000 1.046 122 D HN 0.212 nan 8.370 nan 0.000 0.507 123 L N 1.396 122.417 121.223 -0.336 0.000 2.418 123 L HA 0.291 4.631 4.340 -0.000 0.000 0.265 123 L C 0.963 177.708 176.870 -0.209 0.000 1.143 123 L CA -0.396 54.215 54.840 -0.382 0.000 0.809 123 L CB 0.819 42.423 42.059 -0.757 0.000 1.124 123 L HN 0.182 nan 8.230 nan 0.000 0.456 127 G N 1.562 110.390 108.800 0.046 0.000 2.198 127 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.260 127 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.260 127 G C -0.043 174.870 174.900 0.022 0.000 1.025 127 G CA 0.413 45.531 45.100 0.030 0.000 0.769 127 G HN 0.116 nan 8.290 nan 0.000 0.507 128 R N -0.283 120.232 120.500 0.024 0.000 2.437 128 R HA 0.381 4.721 4.340 -0.000 0.000 0.310 128 R C -0.324 175.954 176.300 -0.035 0.000 0.955 128 R CA -0.961 55.144 56.100 0.007 0.000 0.851 128 R CB 1.055 31.367 30.300 0.020 0.000 1.161 128 R HN -0.072 nan 8.270 nan 0.000 0.446 129 K N 4.200 124.561 120.400 -0.065 0.000 2.273 129 K HA 0.308 4.628 4.320 -0.000 0.000 0.287 129 K C -0.234 176.215 176.600 -0.251 0.000 1.089 129 K CA -0.060 56.115 56.287 -0.187 0.000 0.909 129 K CB 0.538 32.939 32.500 -0.165 0.000 1.123 129 K HN 0.548 nan 8.250 nan 0.000 0.473 130 I N 5.062 125.456 120.570 -0.293 0.000 2.388 130 I HA 0.115 4.285 4.170 -0.000 0.000 0.281 130 I C 0.310 176.263 176.117 -0.273 0.000 1.046 130 I CA -0.653 60.525 61.300 -0.204 0.000 1.187 130 I CB 0.616 38.531 38.000 -0.142 0.000 1.351 130 I HN 0.309 nan 8.210 nan 0.000 0.472 131 H N 5.998 125.039 119.070 -0.048 0.000 3.015 131 H HA 0.232 4.788 4.556 -0.000 0.000 0.268 131 H C -0.314 174.985 175.328 -0.049 0.000 1.113 131 H CA -0.237 55.787 56.048 -0.041 0.000 1.479 131 H CB 0.810 30.558 29.762 -0.023 0.000 1.493 131 H HN 0.222 nan 8.280 nan 0.000 0.486 132 V N 5.847 125.784 119.914 0.038 0.000 2.483 132 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 132 V C 0.193 176.314 176.094 0.045 0.000 1.035 132 V CA -0.694 61.620 62.300 0.022 0.000 0.896 132 V CB 1.553 33.395 31.823 0.030 0.000 0.986 132 V HN 0.473 nan 8.190 nan 0.000 0.447 133 I N 4.945 125.465 120.570 -0.083 0.000 2.619 133 I HA 0.574 4.744 4.170 -0.000 0.000 0.292 133 I C -0.583 175.379 176.117 -0.258 0.000 1.100 133 I CA -0.215 61.026 61.300 -0.099 0.000 1.043 133 I CB 1.950 39.910 38.000 -0.066 0.000 1.239 133 I HN 0.356 nan 8.210 nan 0.000 0.420 134 L N 4.401 125.385 121.223 -0.398 0.000 2.354 134 L HA 0.989 5.329 4.340 -0.000 0.000 0.269 134 L C -0.397 176.213 176.870 -0.432 0.000 1.005 134 L CA -0.828 53.624 54.840 -0.645 0.000 0.819 134 L CB 2.043 43.282 42.059 -1.367 0.000 1.311 134 L HN 0.753 nan 8.230 nan 0.000 0.423 135 A N 2.490 125.121 122.820 -0.315 0.000 2.422 135 A HA 0.871 5.190 4.320 -0.000 0.000 0.302 135 A C -1.083 176.481 177.584 -0.033 0.000 1.041 135 A CA -0.586 51.444 52.037 -0.012 0.000 0.708 135 A CB 1.983 20.930 19.000 -0.089 0.000 1.257 135 A HN 0.754 nan 8.150 nan 0.000 0.414 136 R N 1.477 122.174 120.500 0.328 0.000 2.548 136 R HA 0.517 4.857 4.340 -0.000 0.000 0.280 136 R C -0.661 175.856 176.300 0.361 0.000 1.061 136 R CA -0.211 56.042 56.100 0.256 0.000 0.915 136 R CB 1.932 32.481 30.300 0.416 0.000 1.210 136 R HN 0.797 nan 8.270 nan 0.000 0.442 137 S N 1.377 117.269 115.700 0.320 0.000 2.579 137 S HA 0.319 4.789 4.470 -0.000 0.000 0.275 137 S C -0.352 174.394 174.600 0.243 0.000 1.345 137 S CA 0.428 58.860 58.200 0.386 0.000 1.031 137 S CB 1.052 64.446 63.200 0.324 0.000 0.892 137 S HN 0.611 nan 8.310 nan 0.000 0.529 138 T N 0.819 115.501 114.554 0.214 0.000 2.731 138 T HA 0.656 5.006 4.350 -0.000 0.000 0.300 138 T C -1.278 173.487 174.700 0.109 0.000 1.283 138 T CA -0.265 61.913 62.100 0.129 0.000 1.005 138 T CB 1.087 70.016 68.868 0.101 0.000 1.420 138 T HN 0.836 nan 8.240 nan 0.000 0.503 142 Q N 0.157 119.965 119.800 0.013 0.000 2.451 142 Q HA 0.267 4.607 4.340 -0.000 0.000 0.206 142 Q C 0.757 176.760 176.000 0.005 0.000 0.947 142 Q CA 0.683 56.491 55.803 0.009 0.000 0.937 142 Q CB 0.457 29.202 28.738 0.012 0.000 1.025 142 Q HN 0.321 nan 8.270 nan 0.000 0.511 143 L N 1.411 122.640 121.223 0.009 0.000 2.679 143 L HA 0.512 4.852 4.340 -0.000 0.000 0.238 143 L C -0.065 176.811 176.870 0.010 0.000 1.330 143 L CA -0.803 54.036 54.840 -0.002 0.000 0.935 143 L CB 0.133 42.193 42.059 0.002 0.000 1.243 143 L HN 0.211 nan 8.230 nan 0.000 0.484 144 G N 0.654 109.458 108.800 0.006 0.000 2.651 144 G HA2 0.142 4.102 3.960 -0.000 0.000 0.260 144 G HA3 0.142 4.102 3.960 -0.000 0.000 0.260 144 G C -0.151 174.761 174.900 0.020 0.000 1.216 144 G CA -0.434 44.675 45.100 0.014 0.000 0.913 144 G HN 0.541 nan 8.290 nan 0.000 0.535 145 E N -0.585 119.629 120.200 0.023 0.000 2.442 145 E HA 0.203 4.553 4.350 -0.000 0.000 0.260 145 E C 0.157 176.772 176.600 0.025 0.000 1.148 145 E CA 0.582 56.998 56.400 0.027 0.000 0.976 145 E CB 0.534 30.241 29.700 0.012 0.000 0.967 145 E HN 0.314 nan 8.360 nan 0.000 0.454 146 R N 0.405 120.926 120.500 0.035 0.000 2.803 146 R HA 0.367 4.707 4.340 -0.000 0.000 0.276 146 R C -0.789 175.526 176.300 0.025 0.000 0.978 146 R CA -0.703 55.417 56.100 0.033 0.000 0.939 146 R CB 1.962 32.298 30.300 0.060 0.000 1.179 146 R HN 0.310 nan 8.270 nan 0.000 0.472 147 S N 0.305 116.018 115.700 0.021 0.000 2.545 147 S HA 0.412 4.882 4.470 -0.000 0.000 0.275 147 S C 1.001 175.616 174.600 0.026 0.000 1.299 147 S CA 0.895 59.106 58.200 0.018 0.000 1.048 147 S CB 1.315 64.524 63.200 0.015 0.000 0.938 147 S HN 0.899 nan 8.310 nan 0.000 0.496 148 G N 2.233 111.044 108.800 0.020 0.000 2.317 148 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.227 148 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.227 148 G C -0.007 174.904 174.900 0.019 0.000 1.042 148 G CA 0.045 45.163 45.100 0.030 0.000 0.623 148 G HN 0.761 nan 8.290 nan 0.000 0.509 149 V N 2.510 122.437 119.914 0.021 0.000 2.394 149 V HA 0.572 4.692 4.120 -0.000 0.000 0.282 149 V C 0.660 176.736 176.094 -0.030 0.000 1.031 149 V CA -0.624 61.684 62.300 0.013 0.000 0.881 149 V CB 1.668 33.537 31.823 0.076 0.000 0.982 149 V HN 0.343 nan 8.190 nan 0.000 0.451 150 I N 4.960 125.473 120.570 -0.096 0.000 2.322 150 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 150 I C 0.536 176.557 176.117 -0.161 0.000 1.060 150 I CA -0.425 60.794 61.300 -0.135 0.000 1.309 150 I CB 0.800 38.678 38.000 -0.204 0.000 1.415 150 I HN 0.525 nan 8.210 nan 0.000 0.492 151 R N 6.579 127.009 120.500 -0.116 0.000 2.296 151 R HA 0.229 4.569 4.340 -0.000 0.000 0.323 151 R C -1.115 175.059 176.300 -0.210 0.000 1.067 151 R CA -0.271 55.752 56.100 -0.128 0.000 0.946 151 R CB 0.320 30.597 30.300 -0.038 0.000 0.991 151 R HN 0.414 nan 8.270 nan 0.000 0.448 152 V N 7.312 126.987 119.914 -0.399 0.000 2.415 152 V HA 0.090 4.210 4.120 -0.000 0.000 0.267 152 V C 0.935 176.911 176.094 -0.197 0.000 1.042 152 V CA 0.082 62.130 62.300 -0.421 0.000 1.000 152 V CB 0.864 32.158 31.823 -0.882 0.000 1.015 152 V HN 0.821 nan 8.190 nan 0.000 0.478 153 K N 2.714 123.061 120.400 -0.089 0.000 2.323 153 K HA 0.123 4.443 4.320 -0.000 0.000 0.197 153 K C 0.188 176.820 176.600 0.053 0.000 1.043 153 K CA 0.251 56.539 56.287 0.002 0.000 0.997 153 K CB 0.286 32.788 32.500 0.004 0.000 0.807 153 K HN 0.561 nan 8.250 nan 0.000 0.497 154 Q N 0.566 120.387 119.800 0.034 0.000 2.372 154 Q HA 0.336 4.676 4.340 -0.000 0.000 0.259 154 Q C -1.596 174.443 176.000 0.065 0.000 0.993 154 Q CA -0.517 55.339 55.803 0.087 0.000 0.854 154 Q CB 1.181 29.990 28.738 0.118 0.000 1.231 154 Q HN 0.148 nan 8.270 nan 0.000 0.462 155 Y N 1.447 121.726 120.300 -0.035 0.000 2.474 155 Y HA 0.510 5.060 4.550 -0.000 0.000 0.326 155 Y C -2.072 173.768 175.900 -0.100 0.000 1.160 155 Y CA -0.877 57.139 58.100 -0.140 0.000 1.056 155 Y CB 1.359 39.798 38.460 -0.035 0.000 1.330 155 Y HN 0.541 nan 8.280 nan 0.000 0.447 156 K N 5.341 125.160 120.400 -0.969 0.000 2.557 156 K HA 0.620 4.940 4.320 -0.000 0.000 0.261 156 K C -2.178 173.887 176.600 -0.892 0.000 0.932 156 K CA -0.964 54.785 56.287 -0.896 0.000 0.829 156 K CB 2.762 35.138 32.500 -0.207 0.000 1.358 156 K HN 0.798 nan 8.250 nan 0.000 0.430 157 Q N 1.434 120.800 119.800 -0.724 0.000 2.435 157 Q HA 0.455 4.795 4.340 -0.000 0.000 0.282 157 Q C -1.938 173.923 176.000 -0.232 0.000 1.020 157 Q CA -0.632 54.921 55.803 -0.417 0.000 0.820 157 Q CB 2.511 31.018 28.738 -0.385 0.000 1.436 157 Q HN 0.913 nan 8.270 nan 0.000 0.395 158 S N 2.986 118.606 115.700 -0.134 0.000 2.536 158 S HA 0.756 5.226 4.470 -0.000 0.000 0.271 158 S C -1.680 172.803 174.600 -0.195 0.000 1.134 158 S CA -0.755 57.341 58.200 -0.172 0.000 0.897 158 S CB 1.606 64.733 63.200 -0.121 0.000 1.094 158 S HN 0.672 nan 8.310 nan 0.000 0.473 159 L N 2.567 123.656 121.223 -0.223 0.000 2.436 159 L HA 0.867 5.207 4.340 -0.000 0.000 0.268 159 L C -1.153 175.619 176.870 -0.164 0.000 0.974 159 L CA -0.723 53.963 54.840 -0.257 0.000 0.826 159 L CB 1.861 43.679 42.059 -0.401 0.000 1.291 159 L HN 1.094 nan 8.230 nan 0.000 0.406 160 A N 6.073 128.850 122.820 -0.072 0.000 2.319 160 A HA 0.784 5.104 4.320 -0.000 0.000 0.310 160 A C -1.005 176.599 177.584 0.034 0.000 1.152 160 A CA -0.465 51.584 52.037 0.019 0.000 0.783 160 A CB 0.934 20.014 19.000 0.133 0.000 1.184 160 A HN 0.645 nan 8.150 nan 0.000 0.474 161 I N 1.151 121.749 120.570 0.046 0.000 2.648 161 I HA 0.717 4.887 4.170 -0.000 0.000 0.304 161 I C 0.106 176.311 176.117 0.145 0.000 1.009 161 I CA -0.364 60.982 61.300 0.076 0.000 1.114 161 I CB 2.055 40.085 38.000 0.051 0.000 1.293 161 I HN 0.847 nan 8.210 nan 0.000 0.449 162 E N 2.212 122.487 120.200 0.126 0.000 2.409 162 E HA 0.258 4.608 4.350 -0.000 0.000 0.280 162 E C -1.601 175.053 176.600 0.090 0.000 1.079 162 E CA -0.624 55.850 56.400 0.123 0.000 0.840 162 E CB 1.969 31.715 29.700 0.077 0.000 1.309 162 E HN 0.520 nan 8.360 nan 0.000 0.447 163 S N 0.443 116.192 115.700 0.082 0.000 2.576 163 S HA 0.051 4.521 4.470 -0.000 0.000 0.276 163 S C 0.513 175.140 174.600 0.045 0.000 1.339 163 S CA 0.371 58.605 58.200 0.057 0.000 1.039 163 S CB 0.670 63.901 63.200 0.052 0.000 0.902 163 S HN 0.561 nan 8.310 nan 0.000 0.516 164 D N 2.065 122.486 120.400 0.036 0.000 2.340 164 D HA 0.196 4.835 4.640 -0.000 0.000 0.217 164 D C 1.276 177.591 176.300 0.025 0.000 1.081 164 D CA 0.768 54.786 54.000 0.032 0.000 0.842 164 D CB -0.345 40.472 40.800 0.030 0.000 0.934 164 D HN 0.872 nan 8.370 nan 0.000 0.511 165 G N 0.620 109.434 108.800 0.025 0.000 2.383 165 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.229 165 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.229 165 G C 0.894 175.804 174.900 0.017 0.000 1.089 165 G CA 0.445 45.557 45.100 0.020 0.000 0.640 165 G HN 0.472 nan 8.290 nan 0.000 0.510 166 K N -0.116 120.293 120.400 0.015 0.000 3.554 166 K HA 0.439 4.759 4.320 -0.000 0.000 0.183 166 K C 1.862 178.468 176.600 0.010 0.000 1.147 166 K CA 0.326 56.620 56.287 0.011 0.000 1.595 166 K CB 0.070 32.576 32.500 0.009 0.000 2.206 166 K HN 0.101 nan 8.250 nan 0.000 0.543 167 K N 0.312 120.716 120.400 0.006 0.000 2.276 167 K HA 0.055 4.375 4.320 -0.000 0.000 0.198 167 K C 1.104 177.704 176.600 -0.001 0.000 1.052 167 K CA 0.440 56.728 56.287 0.002 0.000 0.984 167 K CB 0.446 32.945 32.500 -0.002 0.000 0.836 167 K HN 0.480 nan 8.250 nan 0.000 0.490 168 G N 0.119 108.919 108.800 0.001 0.000 2.773 168 G HA2 0.301 4.261 3.960 -0.000 0.000 0.186 168 G HA3 0.301 4.261 3.960 -0.000 0.000 0.186 168 G C -0.861 174.043 174.900 0.007 0.000 1.411 168 G CA -0.384 44.715 45.100 -0.002 0.000 1.054 168 G HN 0.282 nan 8.290 nan 0.000 0.579 169 S N -1.512 114.195 115.700 0.011 0.000 2.564 169 S HA 0.582 5.052 4.470 -0.000 0.000 0.274 169 S C -1.035 173.587 174.600 0.038 0.000 1.124 169 S CA -0.868 57.347 58.200 0.024 0.000 0.869 169 S CB 2.398 65.606 63.200 0.013 0.000 1.105 169 S HN 0.679 nan 8.310 nan 0.000 0.472 170 K N 1.235 121.667 120.400 0.052 0.000 2.159 170 K HA 0.710 5.030 4.320 -0.000 0.000 0.266 170 K C -0.700 175.950 176.600 0.084 0.000 0.975 170 K CA -0.671 55.659 56.287 0.071 0.000 0.865 170 K CB 1.069 33.611 32.500 0.070 0.000 1.087 170 K HN 0.751 nan 8.250 nan 0.000 0.446 171 V N 0.852 120.828 119.914 0.104 0.000 3.114 171 V HA 0.762 4.882 4.120 -0.000 0.000 0.308 171 V C -1.354 174.838 176.094 0.163 0.000 1.168 171 V CA -0.962 61.398 62.300 0.100 0.000 1.015 171 V CB 1.530 33.372 31.823 0.033 0.000 1.050 171 V HN 0.870 nan 8.190 nan 0.000 0.433 175 Y N 6.925 126.688 120.300 -0.895 0.000 2.552 175 Y HA 0.707 5.257 4.550 -0.000 0.000 0.337 175 Y C -2.261 173.336 175.900 -0.506 0.000 1.094 175 Y CA -1.327 56.420 58.100 -0.587 0.000 1.028 175 Y CB 1.736 40.052 38.460 -0.240 0.000 1.321 175 Y HN 0.701 nan 8.280 nan 0.000 0.456 176 F N 5.840 125.369 119.950 -0.701 0.000 2.669 176 F HA 0.505 5.032 4.527 -0.000 0.000 0.315 176 F C -2.376 173.263 175.800 -0.268 0.000 1.109 176 F CA -0.459 57.400 58.000 -0.235 0.000 1.028 176 F CB 1.395 40.285 39.000 -0.183 0.000 1.287 176 F HN 0.610 nan 8.300 nan 0.000 0.452 177 D N 3.300 123.022 120.400 -1.130 0.000 2.648 177 D HA 0.233 4.873 4.640 -0.000 0.000 0.244 177 D C -2.242 173.547 176.300 -0.852 0.000 1.244 177 D CA -0.586 52.921 54.000 -0.822 0.000 0.772 177 D CB 1.521 42.309 40.800 -0.020 0.000 1.379 177 D HN 0.450 nan 8.370 nan 0.000 0.428 178 N N 0.939 119.336 118.700 -0.504 0.000 2.501 178 N HA 0.367 5.107 4.740 -0.000 0.000 0.245 178 N C -2.108 173.304 175.510 -0.163 0.000 0.974 178 N CA -1.959 50.944 53.050 -0.245 0.000 0.941 178 N CB 1.677 40.106 38.487 -0.096 0.000 1.122 178 N HN 0.102 nan 8.380 nan 0.000 0.507 179 P HA 0.099 nan 4.420 nan 0.000 0.231 179 P C 0.519 177.719 177.300 -0.166 0.000 1.158 179 P CA 0.811 63.831 63.100 -0.133 0.000 0.763 179 P CB 0.082 31.744 31.700 -0.064 0.000 0.805 180 G N -2.172 106.553 108.800 -0.124 0.000 2.184 180 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.264 180 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.264 180 G C 0.494 175.332 174.900 -0.102 0.000 0.975 180 G CA -0.188 44.843 45.100 -0.115 0.000 0.642 180 G HN 0.748 nan 8.290 nan 0.000 0.536 181 G N -1.607 107.137 108.800 -0.094 0.000 2.523 181 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 181 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 181 G C -0.751 174.117 174.900 -0.054 0.000 1.450 181 G CA -0.466 44.587 45.100 -0.078 0.000 0.790 181 G HN 0.461 nan 8.290 nan 0.000 0.496 182 Q N 0.075 119.852 119.800 -0.039 0.000 2.313 182 Q HA 0.252 4.592 4.340 -0.000 0.000 0.266 182 Q C -0.074 175.897 176.000 -0.047 0.000 0.989 182 Q CA -0.115 55.674 55.803 -0.023 0.000 0.890 182 Q CB 1.341 30.073 28.738 -0.010 0.000 1.200 182 Q HN 0.284 nan 8.270 nan 0.000 0.396 183 I N 5.353 125.893 120.570 -0.049 0.000 2.291 183 I HA 0.231 4.401 4.170 -0.000 0.000 0.292 183 I C -2.004 174.007 176.117 -0.176 0.000 1.064 183 I CA -2.721 58.514 61.300 -0.108 0.000 1.269 183 I CB -0.025 37.927 38.000 -0.081 0.000 1.418 183 I HN 0.337 nan 8.210 nan 0.000 0.485 184 P HA 0.043 nan 4.420 nan 0.000 0.265 184 P C 1.033 178.098 177.300 -0.391 0.000 1.193 184 P CA 0.117 63.018 63.100 -0.333 0.000 0.765 184 P CB 0.554 31.923 31.700 -0.552 0.000 0.823 185 S N 2.341 117.952 115.700 -0.148 0.000 2.469 185 S HA -0.139 4.331 4.470 -0.000 0.000 0.238 185 S C 1.564 176.158 174.600 -0.010 0.000 0.998 185 S CA 0.345 58.499 58.200 -0.077 0.000 0.957 185 S CB -0.943 62.263 63.200 0.009 0.000 0.764 185 S HN 0.747 nan 8.310 nan 0.000 0.514 186 W N 0.796 122.112 121.300 0.027 0.000 2.518 186 W HA 0.178 4.838 4.660 -0.000 0.000 0.273 186 W C 1.477 178.045 176.519 0.082 0.000 1.247 186 W CA -0.053 57.319 57.345 0.046 0.000 1.288 186 W CB -0.725 28.755 29.460 0.033 0.000 1.107 186 W HN 0.325 nan 8.180 nan 0.000 0.586 187 L N 1.819 122.594 121.223 -0.746 0.000 2.109 187 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 187 L C 2.384 179.157 176.870 -0.162 0.000 1.086 187 L CA 1.615 56.010 54.840 -0.741 0.000 0.760 187 L CB -0.875 40.504 42.059 -1.134 0.000 0.910 187 L HN -0.104 nan 8.230 nan 0.000 0.437 188 I N -0.431 120.032 120.570 -0.180 0.000 2.202 188 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 188 I C 2.388 178.491 176.117 -0.023 0.000 1.091 188 I CA 1.367 62.601 61.300 -0.109 0.000 1.368 188 I CB -0.531 37.384 38.000 -0.142 0.000 1.058 188 I HN 0.435 nan 8.210 nan 0.000 0.410 189 N N 0.482 119.207 118.700 0.042 0.000 2.104 189 N HA -0.274 4.466 4.740 -0.000 0.000 0.190 189 N C 1.901 177.485 175.510 0.122 0.000 1.024 189 N CA 1.847 54.948 53.050 0.084 0.000 0.853 189 N CB -0.170 38.403 38.487 0.143 0.000 1.008 189 N HN 0.465 nan 8.380 nan 0.000 0.424 190 W N 1.767 123.095 121.300 0.047 0.000 2.380 190 W HA -0.047 4.613 4.660 -0.000 0.000 0.317 190 W C 2.488 178.991 176.519 -0.026 0.000 1.196 190 W CA 2.427 59.809 57.345 0.061 0.000 1.307 190 W CB -0.781 28.771 29.460 0.154 0.000 1.157 190 W HN 0.135 nan 8.180 nan 0.000 0.483 191 A N 1.419 124.246 122.820 0.011 0.000 1.881 191 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 191 A C 2.169 179.498 177.584 -0.425 0.000 1.215 191 A CA 3.512 55.326 52.037 -0.372 0.000 0.648 191 A CB -1.800 17.113 19.000 -0.145 0.000 0.832 191 A HN 0.625 nan 8.150 nan 0.000 0.455 192 A N -0.842 121.838 122.820 -0.233 0.000 1.834 192 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 192 A C 2.101 179.568 177.584 -0.195 0.000 1.203 192 A CA 2.101 54.029 52.037 -0.182 0.000 0.621 192 A CB -0.497 18.443 19.000 -0.099 0.000 0.841 192 A HN 0.407 nan 8.150 nan 0.000 0.446 193 K N -0.757 119.544 120.400 -0.165 0.000 2.211 193 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 193 K C 1.550 178.023 176.600 -0.212 0.000 1.050 193 K CA 1.495 57.698 56.287 -0.139 0.000 0.945 193 K CB -0.313 32.153 32.500 -0.058 0.000 0.732 193 K HN 0.751 nan 8.250 nan 0.000 0.451 194 N N -1.100 117.352 118.700 -0.413 0.000 2.631 194 N HA -0.057 4.683 4.740 -0.000 0.000 0.255 194 N C 1.799 176.923 175.510 -0.642 0.000 1.037 194 N CA 0.629 53.418 53.050 -0.435 0.000 0.919 194 N CB 0.224 38.500 38.487 -0.352 0.000 1.708 194 N HN 0.023 nan 8.380 nan 0.000 0.530 195 G N 2.240 110.183 108.800 -1.427 0.000 2.764 195 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 195 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 195 G C 1.465 176.019 174.900 -0.576 0.000 1.259 195 G CA 1.993 46.177 45.100 -1.527 0.000 0.793 195 G HN 0.190 nan 8.290 nan 0.000 0.633 196 V N 2.352 121.976 119.914 -0.484 0.000 2.255 196 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 196 V C 0.582 176.649 176.094 -0.047 0.000 1.051 196 V CA 2.436 64.616 62.300 -0.199 0.000 1.018 196 V CB -1.454 30.238 31.823 -0.218 0.000 0.641 196 V HN 0.284 nan 8.190 nan 0.000 0.445 197 P HA -0.228 nan 4.420 nan 0.000 0.216 197 P C 1.323 178.615 177.300 -0.012 0.000 1.167 197 P CA 2.268 65.334 63.100 -0.057 0.000 0.933 197 P CB -0.268 31.379 31.700 -0.088 0.000 0.793 198 N N -2.075 116.617 118.700 -0.013 0.000 2.104 198 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 198 N C 1.669 177.248 175.510 0.116 0.000 1.024 198 N CA 0.664 53.742 53.050 0.047 0.000 0.853 198 N CB -0.624 37.907 38.487 0.073 0.000 1.008 198 N HN 0.082 nan 8.380 nan 0.000 0.424 199 F N 2.230 122.199 119.950 0.032 0.000 2.069 199 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 199 F C 1.973 177.830 175.800 0.095 0.000 1.113 199 F CA 1.247 59.316 58.000 0.114 0.000 1.214 199 F CB -0.479 38.546 39.000 0.040 0.000 0.978 199 F HN -0.060 nan 8.300 nan 0.000 0.474 200 L N 0.286 121.526 121.223 0.028 0.000 2.129 200 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 200 L C 2.572 179.347 176.870 -0.159 0.000 1.087 200 L CA 1.934 56.719 54.840 -0.091 0.000 0.757 200 L CB -0.788 41.283 42.059 0.019 0.000 0.896 200 L HN 0.247 nan 8.230 nan 0.000 0.434 201 K N 0.110 120.451 120.400 -0.099 0.000 1.973 201 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 201 K C 0.751 177.267 176.600 -0.140 0.000 1.045 201 K CA 0.893 57.126 56.287 -0.091 0.000 0.937 201 K CB -0.005 32.471 32.500 -0.039 0.000 0.721 201 K HN 0.123 nan 8.250 nan 0.000 0.438 205 R N 1.431 121.801 120.500 -0.216 0.000 2.103 205 R HA -0.071 4.268 4.340 -0.000 0.000 0.242 205 R C 2.052 178.221 176.300 -0.218 0.000 1.142 205 R CA 2.662 58.659 56.100 -0.171 0.000 0.960 205 R CB -0.762 29.452 30.300 -0.144 0.000 0.858 205 R HN 0.721 nan 8.270 nan 0.000 0.439 206 A N -1.024 121.551 122.820 -0.408 0.000 2.019 206 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 206 A C 2.411 179.818 177.584 -0.295 0.000 1.164 206 A CA 1.579 53.298 52.037 -0.531 0.000 0.644 206 A CB -0.762 17.365 19.000 -1.454 0.000 0.805 206 A HN 0.541 nan 8.150 nan 0.000 0.449 207 C N -1.296 117.830 119.300 -0.290 0.000 2.500 207 C HA -0.043 4.417 4.460 -0.000 0.000 0.279 207 C C 2.726 177.666 174.990 -0.084 0.000 1.288 207 C CA 1.003 59.894 59.018 -0.211 0.000 1.710 207 C CB -1.075 26.546 27.740 -0.198 0.000 2.052 207 C HN 0.777 nan 8.230 nan 0.000 0.488 208 Q N 1.216 120.968 119.800 -0.080 0.000 2.297 208 Q HA -0.183 4.157 4.340 -0.000 0.000 0.208 208 Q C 0.589 176.590 176.000 0.001 0.000 0.981 208 Q CA 1.594 57.375 55.803 -0.036 0.000 0.876 208 Q CB -0.155 28.555 28.738 -0.046 0.000 0.921 208 Q HN 0.664 nan 8.270 nan 0.000 0.446 209 N N -0.624 118.088 118.700 0.019 0.000 2.214 209 N HA 0.066 4.806 4.740 -0.000 0.000 0.214 209 N C -0.707 174.882 175.510 0.131 0.000 1.132 209 N CA -0.146 52.943 53.050 0.064 0.000 0.856 209 N CB 0.200 38.725 38.487 0.063 0.000 1.020 209 N HN 0.183 nan 8.380 nan 0.000 0.509 210 Y N 0.000 120.250 120.300 -0.083 0.000 2.660 210 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 210 Y CA 0.000 57.990 58.100 -0.184 0.000 1.940 210 Y CB 0.000 38.324 38.460 -0.227 0.000 1.050 210 Y HN 0.000 nan 8.280 nan 0.000 0.758