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 2uyl_1_N DATA FIRST_RESID 1 DATA SEQUENCE QVQLEQPGAE LVKPGASVKL ScKASGYTFT SNWINWVKQR PGQGLEWIGH DATA SEQUENCE ISPGSSSTNY NEKFKSKATL TVDTSSSTAY MQLSSLTSDD SAVYYcGREE DATA SEQUENCE TVRASFGNWG QGTLVTVSAA KTTPPSVYPL APXXXXXXXS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSQTVT DATA SEQUENCE cNVAHPASST KVDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.043 176.000 0.072 0.000 1.003 1 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 1 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 2 V N 2.132 122.092 119.914 0.076 0.000 2.485 2 V HA 0.076 4.196 4.120 0.000 0.000 0.287 2 V C 0.069 176.221 176.094 0.096 0.000 1.022 2 V CA 0.587 62.952 62.300 0.109 0.000 1.067 2 V CB 0.812 32.648 31.823 0.022 0.000 0.967 2 V HN 0.655 nan 8.190 nan 0.000 0.479 3 Q N 4.140 124.016 119.800 0.127 0.000 2.375 3 Q HA 0.695 5.035 4.340 0.000 0.000 0.271 3 Q C -1.324 174.739 176.000 0.106 0.000 1.074 3 Q CA -0.548 55.310 55.803 0.093 0.000 0.808 3 Q CB 2.545 31.320 28.738 0.062 0.000 1.327 3 Q HN 0.691 nan 8.270 nan 0.000 0.441 4 L N 2.135 123.408 121.223 0.083 0.000 2.342 4 L HA 0.485 4.825 4.340 0.000 0.000 0.276 4 L C -0.618 176.279 176.870 0.045 0.000 0.997 4 L CA -0.446 54.432 54.840 0.064 0.000 0.838 4 L CB 1.764 43.855 42.059 0.052 0.000 1.224 4 L HN 0.546 nan 8.230 nan 0.000 0.416 5 E N 3.554 123.766 120.200 0.020 0.000 2.115 5 E HA 0.334 4.684 4.350 0.000 0.000 0.282 5 E C -1.056 175.559 176.600 0.026 0.000 0.987 5 E CA -0.383 56.029 56.400 0.021 0.000 0.797 5 E CB 1.058 30.759 29.700 0.002 0.000 1.086 5 E HN 0.503 nan 8.360 nan 0.000 0.397 6 Q N 3.967 123.794 119.800 0.045 0.000 2.377 6 Q HA 0.439 4.779 4.340 0.000 0.000 0.271 6 Q C -2.355 173.676 176.000 0.051 0.000 1.077 6 Q CA -2.278 53.564 55.803 0.066 0.000 0.820 6 Q CB 2.005 30.796 28.738 0.087 0.000 1.347 6 Q HN 0.434 nan 8.270 nan 0.000 0.444 7 P HA 0.075 nan 4.420 nan 0.000 0.274 7 P C 0.553 177.862 177.300 0.015 0.000 1.231 7 P CA -0.175 62.941 63.100 0.027 0.000 0.790 7 P CB 0.660 32.375 31.700 0.025 0.000 0.951 8 G N 1.190 109.984 108.800 -0.011 0.000 2.442 8 G HA2 0.079 4.039 3.960 0.000 0.000 0.219 8 G HA3 0.079 4.039 3.960 0.000 0.000 0.219 8 G C 0.363 175.241 174.900 -0.037 0.000 1.141 8 G CA 1.011 46.094 45.100 -0.028 0.000 0.763 8 G HN 0.851 nan 8.290 nan 0.000 0.554 9 A N -1.052 121.743 122.820 -0.043 0.000 2.549 9 A HA 0.720 5.041 4.320 0.000 0.000 0.297 9 A C -1.404 176.159 177.584 -0.036 0.000 1.061 9 A CA -0.643 51.361 52.037 -0.055 0.000 0.690 9 A CB 1.727 20.660 19.000 -0.112 0.000 1.287 9 A HN 0.028 nan 8.150 nan 0.000 0.402 10 E N 0.766 120.953 120.200 -0.022 0.000 2.290 10 E HA 0.393 4.743 4.350 0.000 0.000 0.274 10 E C -1.877 174.718 176.600 -0.008 0.000 0.889 10 E CA -0.641 55.752 56.400 -0.012 0.000 0.760 10 E CB 2.327 32.029 29.700 0.003 0.000 1.206 10 E HN 0.529 nan 8.360 nan 0.000 0.419 11 L N 3.261 124.483 121.223 -0.003 0.000 2.282 11 L HA 0.553 4.893 4.340 0.000 0.000 0.288 11 L C -0.932 175.963 176.870 0.043 0.000 1.033 11 L CA -0.788 54.067 54.840 0.025 0.000 0.807 11 L CB 1.425 43.513 42.059 0.048 0.000 1.209 11 L HN 0.343 nan 8.230 nan 0.000 0.423 12 V N 4.852 124.802 119.914 0.061 0.000 2.760 12 V HA 0.545 4.665 4.120 0.000 0.000 0.309 12 V C -0.540 175.595 176.094 0.067 0.000 1.077 12 V CA -0.841 61.490 62.300 0.051 0.000 0.910 12 V CB 1.927 33.765 31.823 0.025 0.000 1.008 12 V HN 0.822 nan 8.190 nan 0.000 0.424 13 K N 5.755 126.188 120.400 0.054 0.000 2.326 13 K HA 0.358 4.678 4.320 0.000 0.000 0.275 13 K C -2.492 174.135 176.600 0.045 0.000 1.018 13 K CA -1.331 54.988 56.287 0.054 0.000 0.962 13 K CB 0.486 33.010 32.500 0.040 0.000 0.953 13 K HN 0.547 nan 8.250 nan 0.000 0.475 14 P HA -0.150 nan 4.420 nan 0.000 0.263 14 P C 0.720 178.035 177.300 0.025 0.000 1.175 14 P CA 1.111 64.234 63.100 0.039 0.000 0.761 14 P CB 0.396 32.119 31.700 0.037 0.000 0.794 15 G N 1.213 110.026 108.800 0.021 0.000 2.284 15 G HA2 -0.246 3.714 3.960 0.000 0.000 0.261 15 G HA3 -0.246 3.714 3.960 0.000 0.000 0.261 15 G C 0.550 175.453 174.900 0.004 0.000 0.997 15 G CA 0.270 45.377 45.100 0.011 0.000 0.621 15 G HN 0.873 nan 8.290 nan 0.000 0.534 16 A N -0.343 122.481 122.820 0.006 0.000 2.249 16 A HA 0.861 5.181 4.320 0.000 0.000 0.281 16 A C 0.639 178.215 177.584 -0.013 0.000 1.127 16 A CA 0.914 52.949 52.037 -0.003 0.000 0.833 16 A CB 0.802 19.803 19.000 0.002 0.000 1.140 16 A HN 1.039 nan 8.150 nan 0.000 0.502 17 S N -1.778 113.907 115.700 -0.026 0.000 2.607 17 S HA 0.689 5.159 4.470 0.000 0.000 0.303 17 S C -0.593 173.976 174.600 -0.052 0.000 1.086 17 S CA -0.270 57.903 58.200 -0.044 0.000 0.995 17 S CB 1.651 64.819 63.200 -0.053 0.000 1.084 17 S HN 1.313 nan 8.310 nan 0.000 0.507 18 V N -0.072 119.796 119.914 -0.076 0.000 2.962 18 V HA 0.719 4.839 4.120 0.000 0.000 0.313 18 V C -0.907 175.123 176.094 -0.106 0.000 1.099 18 V CA -1.093 61.159 62.300 -0.080 0.000 0.971 18 V CB 1.678 33.452 31.823 -0.082 0.000 1.028 18 V HN 0.785 nan 8.190 nan 0.000 0.430 19 K N 3.031 123.378 120.400 -0.087 0.000 2.367 19 K HA 0.665 4.985 4.320 0.000 0.000 0.263 19 K C -1.113 175.482 176.600 -0.009 0.000 1.000 19 K CA -0.533 55.701 56.287 -0.088 0.000 0.891 19 K CB 1.028 33.447 32.500 -0.136 0.000 1.117 19 K HN 0.812 nan 8.250 nan 0.000 0.443 20 L N 3.527 124.739 121.223 -0.019 0.000 2.326 20 L HA 0.354 4.694 4.340 0.000 0.000 0.278 20 L C 0.175 177.211 176.870 0.276 0.000 1.092 20 L CA -0.610 54.281 54.840 0.085 0.000 0.810 20 L CB 1.488 43.559 42.059 0.018 0.000 1.153 20 L HN 0.711 nan 8.230 nan 0.000 0.439 21 S N 1.263 117.145 115.700 0.302 0.000 2.578 21 S HA 0.569 5.039 4.470 0.000 0.000 0.301 21 S C -0.630 174.093 174.600 0.204 0.000 1.091 21 S CA -0.822 57.528 58.200 0.250 0.000 1.032 21 S CB 1.946 65.282 63.200 0.227 0.000 1.064 21 S HN 0.715 nan 8.310 nan 0.000 0.508 22 c N 3.287 121.929 118.600 0.070 0.000 2.789 22 c HA 0.573 5.144 4.570 0.000 0.000 0.324 22 c C -0.453 173.577 174.090 -0.100 0.000 1.042 22 c CA -0.605 55.733 56.329 0.015 0.000 1.396 22 c CB -0.605 41.882 42.510 -0.039 0.000 1.870 22 c HN 1.095 nan 8.230 nan 0.000 0.470 23 K N 4.309 124.645 120.400 -0.106 0.000 2.276 23 K HA 0.702 5.022 4.320 0.000 0.000 0.285 23 K C -0.003 176.518 176.600 -0.131 0.000 1.062 23 K CA 0.026 56.206 56.287 -0.178 0.000 0.918 23 K CB 0.981 33.399 32.500 -0.136 0.000 1.055 23 K HN 0.818 nan 8.250 nan 0.000 0.477 24 A N 2.951 125.644 122.820 -0.212 0.000 2.325 24 A HA 0.646 4.966 4.320 0.000 0.000 0.333 24 A C -0.886 176.614 177.584 -0.140 0.000 1.155 24 A CA -0.520 51.482 52.037 -0.058 0.000 0.814 24 A CB 1.114 20.181 19.000 0.111 0.000 1.206 24 A HN 0.851 nan 8.150 nan 0.000 0.482 25 S N -0.290 115.402 115.700 -0.012 0.000 2.565 25 S HA 0.704 5.175 4.470 0.000 0.000 0.269 25 S C 0.253 174.917 174.600 0.107 0.000 1.153 25 S CA 0.211 58.384 58.200 -0.045 0.000 0.835 25 S CB 1.042 64.220 63.200 -0.036 0.000 1.122 25 S HN 2.645 nan 8.310 nan 0.000 0.462 26 G N 0.120 108.962 108.800 0.070 0.000 2.157 26 G HA2 -0.045 3.915 3.960 0.000 0.000 0.239 26 G HA3 -0.045 3.915 3.960 0.000 0.000 0.239 26 G C -0.297 174.761 174.900 0.265 0.000 0.982 26 G CA 0.756 45.946 45.100 0.149 0.000 0.650 26 G HN 2.199 nan 8.290 nan 0.000 0.527 27 Y N -2.550 117.764 120.300 0.023 0.000 2.741 27 Y HA 0.635 5.186 4.550 0.000 0.000 0.339 27 Y C -0.026 175.900 175.900 0.043 0.000 1.226 27 Y CA -0.879 57.236 58.100 0.026 0.000 1.072 27 Y CB 0.178 38.653 38.460 0.024 0.000 1.331 27 Y HN 0.239 nan 8.280 nan 0.000 0.453 28 T N 3.202 117.741 114.554 -0.025 0.000 2.769 28 T HA 0.049 4.400 4.350 0.000 0.000 0.293 28 T C 0.560 175.139 174.700 -0.201 0.000 0.931 28 T CA -0.143 61.890 62.100 -0.112 0.000 1.139 28 T CB 0.239 69.103 68.868 -0.007 0.000 0.881 28 T HN 0.622 nan 8.240 nan 0.000 0.532 29 F N 4.021 123.679 119.950 -0.486 0.000 2.087 29 F HA -0.229 4.298 4.527 0.001 0.000 0.299 29 F C 2.581 178.299 175.800 -0.136 0.000 1.100 29 F CA 2.324 60.080 58.000 -0.408 0.000 1.226 29 F CB -1.100 37.726 39.000 -0.291 0.000 0.983 29 F HN 0.671 nan 8.300 nan 0.000 0.479 30 T N -3.086 111.365 114.554 -0.172 0.000 3.098 30 T HA -0.086 4.264 4.350 0.000 0.000 0.266 30 T C 1.963 176.542 174.700 -0.202 0.000 1.145 30 T CA 1.160 63.101 62.100 -0.266 0.000 1.092 30 T CB -0.644 68.135 68.868 -0.147 0.000 0.908 30 T HN 0.228 nan 8.240 nan 0.000 0.526 31 S N 1.575 117.233 115.700 -0.070 0.000 2.527 31 S HA 0.140 4.611 4.470 0.000 0.000 0.222 31 S C 0.545 175.141 174.600 -0.008 0.000 0.985 31 S CA -0.164 58.032 58.200 -0.007 0.000 0.921 31 S CB -0.138 63.114 63.200 0.086 0.000 0.772 31 S HN 0.634 nan 8.310 nan 0.000 0.529 32 N N -0.126 118.560 118.700 -0.023 0.000 2.260 32 N HA 0.202 4.943 4.740 0.000 0.000 0.293 32 N C -1.490 173.957 175.510 -0.105 0.000 1.058 32 N CA -0.533 52.510 53.050 -0.010 0.000 0.824 32 N CB 1.113 39.589 38.487 -0.018 0.000 1.551 32 N HN 0.132 nan 8.380 nan 0.000 0.475 33 W N 1.465 122.652 121.300 -0.189 0.000 2.187 33 W HA 0.190 4.850 4.660 0.000 0.000 0.348 33 W C 0.539 176.933 176.519 -0.208 0.000 1.282 33 W CA 0.056 57.258 57.345 -0.239 0.000 1.271 33 W CB 0.349 29.643 29.460 -0.276 0.000 1.170 33 W HN 0.218 nan 8.180 nan 0.000 0.583 34 I N 3.459 124.069 120.570 0.066 0.000 2.406 34 I HA 0.210 4.380 4.170 0.000 0.000 0.290 34 I C -0.194 175.953 176.117 0.050 0.000 0.999 34 I CA -1.002 60.293 61.300 -0.009 0.000 1.124 34 I CB 0.811 38.822 38.000 0.019 0.000 1.289 34 I HN 0.417 nan 8.210 nan 0.000 0.441 35 N N 4.806 123.425 118.700 -0.134 0.000 2.430 35 N HA 0.480 5.220 4.740 0.000 0.000 0.298 35 N C -1.415 173.986 175.510 -0.181 0.000 1.130 35 N CA -0.338 52.687 53.050 -0.041 0.000 0.894 35 N CB 2.353 40.678 38.487 -0.269 0.000 1.209 35 N HN 0.406 nan 8.380 nan 0.000 0.503 36 W N 0.240 121.545 121.300 0.009 0.000 2.844 36 W HA 0.598 5.258 4.660 0.000 0.000 0.340 36 W C -0.584 175.967 176.519 0.053 0.000 1.093 36 W CA -0.533 56.842 57.345 0.051 0.000 1.212 36 W CB 1.397 30.834 29.460 -0.040 0.000 1.422 36 W HN -0.030 nan 8.180 nan 0.000 0.515 37 V N 2.183 122.347 119.914 0.417 0.000 2.971 37 V HA 0.491 4.611 4.120 0.000 0.000 0.309 37 V C -0.898 175.362 176.094 0.275 0.000 1.130 37 V CA -1.529 60.970 62.300 0.331 0.000 0.964 37 V CB 2.287 34.345 31.823 0.391 0.000 1.029 37 V HN 0.418 nan 8.190 nan 0.000 0.427 38 K N 2.773 123.240 120.400 0.112 0.000 2.292 38 K HA 0.655 4.975 4.320 0.000 0.000 0.257 38 K C -1.073 175.507 176.600 -0.035 0.000 0.940 38 K CA -0.561 55.646 56.287 -0.133 0.000 0.811 38 K CB 1.781 34.217 32.500 -0.106 0.000 1.120 38 K HN 0.752 nan 8.250 nan 0.000 0.428 39 Q N 4.651 124.374 119.800 -0.127 0.000 2.303 39 Q HA 0.259 4.600 4.340 0.000 0.000 0.267 39 Q C -1.077 174.878 176.000 -0.075 0.000 1.011 39 Q CA -0.762 55.029 55.803 -0.019 0.000 0.740 39 Q CB 1.205 30.001 28.738 0.096 0.000 1.250 39 Q HN 0.549 nan 8.270 nan 0.000 0.458 40 R N 3.556 124.039 120.500 -0.029 0.000 2.594 40 R HA 0.249 4.590 4.340 0.000 0.000 0.272 40 R C -2.184 174.115 176.300 -0.001 0.000 1.074 40 R CA -1.498 54.592 56.100 -0.016 0.000 1.105 40 R CB 0.192 30.505 30.300 0.021 0.000 1.008 40 R HN 0.494 nan 8.270 nan 0.000 0.472 41 P HA -0.047 nan 4.420 nan 0.000 0.264 41 P C 0.306 177.617 177.300 0.018 0.000 1.193 41 P CA 0.477 63.582 63.100 0.007 0.000 0.763 41 P CB 0.436 32.147 31.700 0.018 0.000 0.810 42 G N 2.687 111.496 108.800 0.015 0.000 2.249 42 G HA2 -0.283 3.678 3.960 0.000 0.000 0.273 42 G HA3 -0.283 3.678 3.960 0.000 0.000 0.273 42 G C 0.493 175.403 174.900 0.017 0.000 1.036 42 G CA 0.576 45.685 45.100 0.016 0.000 0.824 42 G HN 0.587 nan 8.290 nan 0.000 0.504 43 Q N -1.119 118.691 119.800 0.018 0.000 2.113 43 Q HA 0.493 4.834 4.340 0.000 0.000 0.225 43 Q C 0.884 176.901 176.000 0.029 0.000 0.786 43 Q CA 1.457 57.275 55.803 0.025 0.000 0.989 43 Q CB 0.972 29.729 28.738 0.031 0.000 1.174 43 Q HN 2.083 nan 8.270 nan 0.000 0.470 44 G N 0.489 109.303 108.800 0.023 0.000 2.788 44 G HA2 -0.136 3.825 3.960 0.000 0.000 0.686 44 G HA3 -0.136 3.825 3.960 0.000 0.000 0.686 44 G C -1.255 173.679 174.900 0.058 0.000 1.147 44 G CA -0.628 44.490 45.100 0.030 0.000 0.755 44 G HN 0.119 nan 8.290 nan 0.000 0.634 45 L N 1.262 122.524 121.223 0.066 0.000 2.312 45 L HA 0.638 4.978 4.340 0.000 0.000 0.281 45 L C 0.684 177.654 176.870 0.166 0.000 1.070 45 L CA -0.614 54.291 54.840 0.109 0.000 0.805 45 L CB 1.403 43.510 42.059 0.080 0.000 1.174 45 L HN 0.651 nan 8.230 nan 0.000 0.434 46 E N 1.474 121.804 120.200 0.216 0.000 2.238 46 E HA 0.213 4.563 4.350 0.000 0.000 0.267 46 E C -1.684 175.131 176.600 0.358 0.000 0.887 46 E CA -0.761 55.823 56.400 0.306 0.000 0.769 46 E CB 2.511 32.437 29.700 0.377 0.000 1.187 46 E HN 0.416 nan 8.360 nan 0.000 0.416 47 W N 4.007 125.437 121.300 0.216 0.000 2.331 47 W HA 0.337 4.997 4.660 0.000 0.000 0.306 47 W C -0.105 176.526 176.519 0.186 0.000 1.162 47 W CA -0.242 57.226 57.345 0.206 0.000 1.232 47 W CB 0.428 30.003 29.460 0.192 0.000 1.235 47 W HN 0.628 nan 8.180 nan 0.000 0.479 48 I N 4.483 124.776 120.570 -0.461 0.000 2.429 48 I HA 0.319 4.489 4.170 0.000 0.000 0.247 48 I C 1.451 177.085 176.117 -0.806 0.000 1.099 48 I CA 1.150 62.075 61.300 -0.625 0.000 1.422 48 I CB -0.409 37.228 38.000 -0.605 0.000 1.112 48 I HN 0.558 nan 8.210 nan 0.000 0.430 49 G N -0.743 107.162 108.800 -1.492 0.000 2.321 49 G HA2 0.366 4.326 3.960 0.000 0.000 0.298 49 G HA3 0.366 4.326 3.960 0.000 0.000 0.298 49 G C -1.917 172.678 174.900 -0.509 0.000 1.385 49 G CA -0.611 43.720 45.100 -1.281 0.000 0.856 49 G HN 0.273 nan 8.290 nan 0.000 0.584 50 H N -0.892 118.060 119.070 -0.197 0.000 2.961 50 H HA 0.860 5.417 4.556 0.000 0.000 0.371 50 H C -1.776 173.688 175.328 0.226 0.000 1.190 50 H CA -1.491 54.650 56.048 0.156 0.000 1.138 50 H CB 1.613 31.568 29.762 0.322 0.000 1.816 50 H HN 1.030 nan 8.280 nan 0.000 0.551 51 I N 1.176 121.892 120.570 0.244 0.000 2.686 51 I HA 0.384 4.554 4.170 0.000 0.000 0.295 51 I C -0.917 174.986 176.117 -0.357 0.000 1.114 51 I CA -0.566 60.745 61.300 0.017 0.000 1.038 51 I CB 2.127 40.130 38.000 0.006 0.000 1.238 51 I HN 0.681 nan 8.210 nan 0.000 0.420 52 S N 7.345 122.507 115.700 -0.898 0.000 2.411 52 S HA 0.473 4.943 4.470 0.000 0.000 0.294 52 S C -1.970 172.192 174.600 -0.731 0.000 1.115 52 S CA -1.442 55.929 58.200 -1.381 0.000 1.071 52 S CB 1.009 63.123 63.200 -1.810 0.000 0.967 52 S HN 0.500 nan 8.310 nan 0.000 0.488 53 P HA 0.041 nan 4.420 nan 0.000 0.222 53 P C 1.541 178.589 177.300 -0.420 0.000 1.147 53 P CA 0.753 63.499 63.100 -0.591 0.000 0.790 53 P CB -0.055 30.945 31.700 -1.168 0.000 0.780 54 G N 0.223 108.760 108.800 -0.438 0.000 2.433 54 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 54 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 54 G C 1.596 176.359 174.900 -0.227 0.000 1.186 54 G CA 1.429 46.354 45.100 -0.290 0.000 0.779 54 G HN 0.431 nan 8.290 nan 0.000 0.543 55 S N -2.352 113.181 115.700 -0.278 0.000 2.502 55 S HA 0.322 4.792 4.470 0.000 0.000 0.215 55 S C 1.329 175.835 174.600 -0.155 0.000 1.009 55 S CA 1.087 59.176 58.200 -0.186 0.000 0.908 55 S CB 0.398 63.496 63.200 -0.170 0.000 0.801 55 S HN 0.602 nan 8.310 nan 0.000 0.505 56 S N 0.605 116.180 115.700 -0.208 0.000 2.857 56 S HA -0.191 4.280 4.470 0.000 0.000 0.268 56 S C 0.388 174.929 174.600 -0.099 0.000 1.297 56 S CA 0.789 58.910 58.200 -0.132 0.000 1.280 56 S CB -2.288 60.877 63.200 -0.059 0.000 1.562 56 S HN 1.310 nan 8.310 nan 0.000 0.661 57 S N 1.369 116.992 115.700 -0.128 0.000 2.592 57 S HA 0.628 5.098 4.470 0.000 0.000 0.271 57 S C 0.103 174.728 174.600 0.042 0.000 1.326 57 S CA 0.732 58.923 58.200 -0.014 0.000 1.024 57 S CB 1.442 64.664 63.200 0.036 0.000 0.921 57 S HN 0.940 nan 8.310 nan 0.000 0.527 58 T N 0.707 115.335 114.554 0.124 0.000 2.883 58 T HA 0.584 4.934 4.350 0.000 0.000 0.296 58 T C -1.160 173.637 174.700 0.161 0.000 1.117 58 T CA -1.034 61.127 62.100 0.102 0.000 1.006 58 T CB 1.603 70.390 68.868 -0.134 0.000 1.191 58 T HN 0.644 nan 8.240 nan 0.000 0.508 59 N N 0.179 118.960 118.700 0.134 0.000 2.397 59 N HA 0.396 5.136 4.740 0.000 0.000 0.291 59 N C -2.030 173.444 175.510 -0.060 0.000 1.065 59 N CA -0.369 52.773 53.050 0.154 0.000 0.884 59 N CB 2.090 40.750 38.487 0.289 0.000 1.551 59 N HN 0.650 nan 8.380 nan 0.000 0.487 60 Y N 0.736 121.127 120.300 0.152 0.000 2.409 60 Y HA 0.295 4.845 4.550 0.000 0.000 0.339 60 Y C 0.915 176.913 175.900 0.165 0.000 1.033 60 Y CA -0.842 57.287 58.100 0.049 0.000 1.094 60 Y CB 0.988 39.490 38.460 0.071 0.000 1.210 60 Y HN 0.438 nan 8.280 nan 0.000 0.456 61 N N 2.239 121.116 118.700 0.294 0.000 2.411 61 N HA -0.101 4.639 4.740 0.000 0.000 0.261 61 N C 1.017 176.735 175.510 0.346 0.000 1.248 61 N CA 0.428 53.749 53.050 0.452 0.000 0.885 61 N CB 0.850 39.683 38.487 0.578 0.000 1.062 61 N HN 0.831 nan 8.380 nan 0.000 0.471 62 E N 3.865 124.208 120.200 0.239 0.000 2.118 62 E HA -0.242 4.108 4.350 0.000 0.000 0.195 62 E C 1.444 178.070 176.600 0.044 0.000 0.992 62 E CA 1.548 58.027 56.400 0.132 0.000 0.804 62 E CB 0.002 29.758 29.700 0.093 0.000 0.741 62 E HN 0.704 nan 8.360 nan 0.000 0.458 63 K N -0.998 119.395 120.400 -0.013 0.000 2.189 63 K HA -0.201 4.119 4.320 0.000 0.000 0.207 63 K C 0.898 177.234 176.600 -0.440 0.000 1.046 63 K CA 1.691 57.818 56.287 -0.265 0.000 0.928 63 K CB -0.223 32.025 32.500 -0.421 0.000 0.720 63 K HN 0.229 nan 8.250 nan 0.000 0.458 64 F N -0.010 119.974 119.950 0.058 0.000 2.678 64 F HA 0.212 4.739 4.527 0.001 0.000 0.305 64 F C 1.760 177.523 175.800 -0.063 0.000 1.090 64 F CA -0.331 57.683 58.000 0.024 0.000 1.272 64 F CB 0.307 39.343 39.000 0.061 0.000 1.060 64 F HN -0.100 nan 8.300 nan 0.000 0.576 65 K N 0.809 121.231 120.400 0.036 0.000 2.089 65 K HA -0.224 4.096 4.320 0.000 0.000 0.210 65 K C 1.789 178.281 176.600 -0.180 0.000 1.048 65 K CA 1.970 58.182 56.287 -0.125 0.000 0.926 65 K CB -0.166 32.296 32.500 -0.063 0.000 0.714 65 K HN 0.336 nan 8.250 nan 0.000 0.448 66 S N -1.009 114.638 115.700 -0.088 0.000 2.568 66 S HA 0.147 4.618 4.470 0.000 0.000 0.232 66 S C 1.075 175.645 174.600 -0.049 0.000 0.975 66 S CA -0.296 57.854 58.200 -0.083 0.000 0.949 66 S CB 0.839 64.004 63.200 -0.058 0.000 0.829 66 S HN 0.145 nan 8.310 nan 0.000 0.479 67 K N 1.884 122.279 120.400 -0.008 0.000 2.329 67 K HA 0.545 4.865 4.320 0.000 0.000 0.198 67 K C 0.340 176.934 176.600 -0.010 0.000 1.085 67 K CA 0.760 57.067 56.287 0.033 0.000 0.961 67 K CB 0.466 33.061 32.500 0.158 0.000 0.971 67 K HN 0.387 nan 8.250 nan 0.000 0.502 68 A N 0.112 122.916 122.820 -0.026 0.000 2.365 68 A HA 0.698 5.018 4.320 0.000 0.000 0.318 68 A C -1.136 176.388 177.584 -0.100 0.000 1.091 68 A CA -0.599 51.394 52.037 -0.074 0.000 0.763 68 A CB 1.469 20.444 19.000 -0.042 0.000 1.248 68 A HN 0.153 nan 8.150 nan 0.000 0.442 69 T N 2.701 117.211 114.554 -0.073 0.000 2.879 69 T HA 0.527 4.877 4.350 0.000 0.000 0.290 69 T C -0.572 174.136 174.700 0.013 0.000 0.993 69 T CA -0.292 61.822 62.100 0.023 0.000 0.975 69 T CB 0.814 69.665 68.868 -0.029 0.000 0.981 69 T HN 0.484 nan 8.240 nan 0.000 0.439 70 L N 3.809 125.109 121.223 0.129 0.000 2.289 70 L HA 0.752 5.092 4.340 0.000 0.000 0.285 70 L C 0.732 177.643 176.870 0.069 0.000 1.049 70 L CA -0.675 54.162 54.840 -0.005 0.000 0.804 70 L CB 1.272 43.301 42.059 -0.050 0.000 1.195 70 L HN 0.836 nan 8.230 nan 0.000 0.428 71 T N -0.191 114.424 114.554 0.102 0.000 2.812 71 T HA 0.790 5.140 4.350 0.000 0.000 0.294 71 T C -0.532 174.300 174.700 0.220 0.000 1.159 71 T CA -0.745 61.442 62.100 0.145 0.000 1.008 71 T CB 2.058 71.011 68.868 0.142 0.000 1.289 71 T HN 0.454 nan 8.240 nan 0.000 0.514 72 V N -1.918 118.124 119.914 0.215 0.000 3.130 72 V HA 0.848 4.968 4.120 0.000 0.000 0.310 72 V C -1.753 174.502 176.094 0.268 0.000 1.158 72 V CA -0.890 61.571 62.300 0.267 0.000 1.029 72 V CB 2.101 34.071 31.823 0.244 0.000 1.057 72 V HN 1.063 nan 8.190 nan 0.000 0.436 73 D N 1.504 122.050 120.400 0.243 0.000 2.440 73 D HA 0.354 4.994 4.640 0.000 0.000 0.252 73 D C 1.110 177.483 176.300 0.122 0.000 1.180 73 D CA 0.413 54.519 54.000 0.176 0.000 0.894 73 D CB 2.023 42.941 40.800 0.196 0.000 1.111 73 D HN 0.919 nan 8.370 nan 0.000 0.544 74 T N -0.189 114.464 114.554 0.166 0.000 2.951 74 T HA -0.149 4.201 4.350 0.000 0.000 0.268 74 T C 1.834 176.567 174.700 0.055 0.000 1.073 74 T CA 1.271 63.494 62.100 0.205 0.000 1.134 74 T CB -0.111 68.852 68.868 0.158 0.000 0.884 74 T HN 0.278 nan 8.240 nan 0.000 0.479 75 S N 2.373 118.084 115.700 0.019 0.000 2.402 75 S HA -0.076 4.394 4.470 0.000 0.000 0.229 75 S C 2.132 176.696 174.600 -0.059 0.000 1.021 75 S CA 0.988 59.180 58.200 -0.013 0.000 0.974 75 S CB -0.715 62.484 63.200 -0.001 0.000 0.800 75 S HN 0.712 nan 8.310 nan 0.000 0.484 76 S N -0.291 115.355 115.700 -0.090 0.000 2.540 76 S HA 0.357 4.827 4.470 0.000 0.000 0.218 76 S C 0.529 174.936 174.600 -0.321 0.000 0.977 76 S CA 0.230 58.342 58.200 -0.146 0.000 0.918 76 S CB -0.337 62.817 63.200 -0.077 0.000 0.806 76 S HN 0.451 nan 8.310 nan 0.000 0.496 77 S N 0.918 116.318 115.700 -0.499 0.000 3.682 77 S HA -0.118 4.352 4.470 0.000 0.000 0.354 77 S C -0.129 173.614 174.600 -1.429 0.000 1.034 77 S CA 0.982 58.482 58.200 -1.166 0.000 1.084 77 S CB -2.101 60.664 63.200 -0.724 0.000 0.903 77 S HN 0.799 nan 8.310 nan 0.000 0.470 78 T N 1.344 115.293 114.554 -1.009 0.000 2.848 78 T HA 0.721 5.071 4.350 0.000 0.000 0.285 78 T C -0.040 174.394 174.700 -0.443 0.000 0.995 78 T CA 0.082 61.778 62.100 -0.673 0.000 0.970 78 T CB 1.896 70.452 68.868 -0.521 0.000 0.976 78 T HN 0.529 nan 8.240 nan 0.000 0.441 79 A N 2.707 125.391 122.820 -0.227 0.000 2.325 79 A HA 0.842 5.163 4.320 0.000 0.000 0.333 79 A C -1.592 175.961 177.584 -0.052 0.000 1.155 79 A CA -0.578 51.511 52.037 0.088 0.000 0.814 79 A CB 0.632 19.880 19.000 0.414 0.000 1.206 79 A HN 0.771 nan 8.150 nan 0.000 0.482 80 Y N 0.176 120.638 120.300 0.271 0.000 2.462 80 Y HA 0.619 5.170 4.550 0.000 0.000 0.346 80 Y C -0.019 175.713 175.900 -0.281 0.000 0.976 80 Y CA -0.671 57.462 58.100 0.054 0.000 1.044 80 Y CB 2.381 40.843 38.460 0.003 0.000 1.230 80 Y HN 0.700 nan 8.280 nan 0.000 0.455 81 M N 3.438 122.756 119.600 -0.471 0.000 2.190 81 M HA 0.401 4.881 4.480 0.000 0.000 0.312 81 M C -1.303 174.769 176.300 -0.380 0.000 0.990 81 M CA -0.675 54.199 55.300 -0.710 0.000 0.927 81 M CB 1.360 33.092 32.600 -1.448 0.000 1.571 81 M HN 0.817 nan 8.290 nan 0.000 0.427 82 Q N 4.588 124.238 119.800 -0.251 0.000 2.256 82 Q HA 0.595 4.935 4.340 0.000 0.000 0.254 82 Q C -1.939 173.941 176.000 -0.200 0.000 0.916 82 Q CA -0.408 55.282 55.803 -0.189 0.000 0.932 82 Q CB 1.153 29.814 28.738 -0.129 0.000 1.207 82 Q HN 0.799 nan 8.270 nan 0.000 0.426 83 L N 3.296 124.402 121.223 -0.195 0.000 2.313 83 L HA 0.534 4.875 4.340 0.000 0.000 0.283 83 L C -0.258 176.553 176.870 -0.100 0.000 1.013 83 L CA -0.743 53.998 54.840 -0.165 0.000 0.816 83 L CB 1.844 43.761 42.059 -0.237 0.000 1.236 83 L HN 0.769 nan 8.230 nan 0.000 0.419 84 S N 0.201 115.862 115.700 -0.065 0.000 2.718 84 S HA 0.436 4.906 4.470 0.000 0.000 0.300 84 S C 0.137 174.723 174.600 -0.022 0.000 1.117 84 S CA -0.514 57.658 58.200 -0.046 0.000 1.002 84 S CB 1.606 64.779 63.200 -0.046 0.000 1.092 84 S HN 0.701 nan 8.310 nan 0.000 0.542 85 S N 0.998 116.688 115.700 -0.017 0.000 4.076 85 S HA -0.139 4.331 4.470 0.000 0.000 0.169 85 S C 0.257 174.863 174.600 0.009 0.000 0.372 85 S CA -0.025 58.172 58.200 -0.004 0.000 1.357 85 S CB -1.790 61.409 63.200 -0.003 0.000 1.728 85 S HN 0.633 nan 8.310 nan 0.000 0.295 86 L N 2.482 123.713 121.223 0.013 0.000 2.452 86 L HA 0.443 4.783 4.340 0.000 0.000 0.267 86 L C 1.035 177.931 176.870 0.043 0.000 1.188 86 L CA -0.007 54.853 54.840 0.032 0.000 0.821 86 L CB 0.812 42.892 42.059 0.034 0.000 1.102 86 L HN 0.659 nan 8.230 nan 0.000 0.470 87 T N -0.847 113.742 114.554 0.059 0.000 2.883 87 T HA 0.136 4.487 4.350 0.000 0.000 0.296 87 T C 0.796 175.542 174.700 0.078 0.000 1.117 87 T CA -0.123 62.013 62.100 0.059 0.000 1.006 87 T CB 1.933 70.833 68.868 0.053 0.000 1.191 87 T HN 0.775 nan 8.240 nan 0.000 0.508 88 S N 0.680 116.423 115.700 0.073 0.000 2.419 88 S HA -0.124 4.346 4.470 0.000 0.000 0.233 88 S C 1.183 175.837 174.600 0.090 0.000 1.016 88 S CA 1.396 59.646 58.200 0.084 0.000 0.974 88 S CB -0.343 62.903 63.200 0.077 0.000 0.786 88 S HN 0.675 nan 8.310 nan 0.000 0.492 89 D N 2.063 122.513 120.400 0.084 0.000 2.265 89 D HA -0.071 4.570 4.640 0.000 0.000 0.208 89 D C 1.016 177.396 176.300 0.133 0.000 0.977 89 D CA 1.012 55.068 54.000 0.093 0.000 0.871 89 D CB -0.330 40.518 40.800 0.080 0.000 0.925 89 D HN 0.572 nan 8.370 nan 0.000 0.485 90 D N 0.173 120.664 120.400 0.151 0.000 2.349 90 D HA 0.002 4.642 4.640 0.000 0.000 0.215 90 D C 0.204 176.657 176.300 0.255 0.000 1.016 90 D CA 0.181 54.319 54.000 0.230 0.000 0.870 90 D CB 0.202 41.116 40.800 0.191 0.000 0.917 90 D HN -0.061 nan 8.370 nan 0.000 0.524 91 S N 0.764 116.565 115.700 0.168 0.000 2.525 91 S HA 0.412 4.883 4.470 0.000 0.000 0.285 91 S C 0.314 174.971 174.600 0.095 0.000 1.283 91 S CA -0.219 58.067 58.200 0.143 0.000 1.072 91 S CB 0.963 64.229 63.200 0.110 0.000 0.867 91 S HN 0.375 nan 8.310 nan 0.000 0.492 92 A N 2.982 125.838 122.820 0.059 0.000 2.522 92 A HA 0.510 4.831 4.320 0.000 0.000 0.294 92 A C -1.125 176.326 177.584 -0.221 0.000 1.001 92 A CA -0.801 51.152 52.037 -0.141 0.000 0.642 92 A CB 0.439 19.229 19.000 -0.349 0.000 1.326 92 A HN 0.523 nan 8.150 nan 0.000 0.435 93 V N 1.130 120.870 119.914 -0.290 0.000 2.530 93 V HA 0.398 4.519 4.120 0.000 0.000 0.282 93 V C -0.944 174.830 176.094 -0.533 0.000 1.048 93 V CA 0.297 62.400 62.300 -0.328 0.000 0.997 93 V CB 0.442 32.059 31.823 -0.345 0.000 0.987 93 V HN 0.652 nan 8.190 nan 0.000 0.477 94 Y N 4.266 124.467 120.300 -0.164 0.000 2.328 94 Y HA 0.558 5.108 4.550 0.000 0.000 0.337 94 Y C -0.323 175.557 175.900 -0.034 0.000 0.966 94 Y CA -0.532 57.570 58.100 0.003 0.000 1.136 94 Y CB 1.244 39.786 38.460 0.137 0.000 1.170 94 Y HN 0.529 nan 8.280 nan 0.000 0.470 95 Y N 2.105 122.607 120.300 0.337 0.000 2.387 95 Y HA 0.516 5.066 4.550 0.000 0.000 0.336 95 Y C 0.434 176.332 175.900 -0.003 0.000 1.067 95 Y CA -1.150 57.091 58.100 0.236 0.000 1.114 95 Y CB 1.140 39.841 38.460 0.400 0.000 1.208 95 Y HN 0.677 nan 8.280 nan 0.000 0.458 96 c N 0.321 118.804 118.600 -0.195 0.000 2.365 96 c HA 1.035 5.606 4.570 0.000 0.000 0.349 96 c C 0.455 174.362 174.090 -0.304 0.000 1.191 96 c CA -0.607 55.254 56.329 -0.780 0.000 2.114 96 c CB 0.618 42.365 42.510 -1.272 0.000 2.367 96 c HN 1.043 nan 8.230 nan 0.000 0.530 97 G N 1.013 109.592 108.800 -0.368 0.000 2.660 97 G HA2 0.654 4.614 3.960 0.000 0.000 0.294 97 G HA3 0.654 4.614 3.960 0.000 0.000 0.294 97 G C -1.765 172.935 174.900 -0.332 0.000 1.369 97 G CA -0.883 44.024 45.100 -0.320 0.000 0.912 97 G HN 1.031 nan 8.290 nan 0.000 0.479 98 R N 0.587 120.916 120.500 -0.285 0.000 2.294 98 R HA 0.330 4.671 4.340 0.000 0.000 0.319 98 R C -0.458 175.673 176.300 -0.283 0.000 0.984 98 R CA -0.465 55.486 56.100 -0.249 0.000 0.861 98 R CB 1.195 31.329 30.300 -0.277 0.000 1.104 98 R HN 0.605 nan 8.270 nan 0.000 0.451 99 E N 3.212 123.279 120.200 -0.223 0.000 2.259 99 E HA 0.023 4.373 4.350 0.000 0.000 0.281 99 E C -0.752 175.767 176.600 -0.136 0.000 1.037 99 E CA -0.305 55.978 56.400 -0.196 0.000 0.854 99 E CB 0.791 30.441 29.700 -0.083 0.000 1.051 99 E HN 0.424 nan 8.360 nan 0.000 0.409 100 E N 3.363 123.485 120.200 -0.129 0.000 2.229 100 E HA 0.112 4.463 4.350 0.000 0.000 0.283 100 E C -0.493 176.071 176.600 -0.061 0.000 1.030 100 E CA -0.365 55.981 56.400 -0.090 0.000 0.836 100 E CB 1.265 30.920 29.700 -0.075 0.000 1.068 100 E HN 0.456 nan 8.360 nan 0.000 0.401 101 T N 1.532 116.067 114.554 -0.031 0.000 2.867 101 T HA 0.006 4.357 4.350 0.000 0.000 0.297 101 T C 0.929 175.614 174.700 -0.025 0.000 0.989 101 T CA 0.172 62.268 62.100 -0.007 0.000 1.159 101 T CB 0.151 69.031 68.868 0.019 0.000 0.928 101 T HN 0.579 nan 8.240 nan 0.000 0.538 102 V N 1.279 121.170 119.914 -0.039 0.000 4.614 102 V HA -0.292 3.828 4.120 0.000 0.000 0.246 102 V C 0.669 176.736 176.094 -0.046 0.000 0.564 102 V CA 2.136 64.408 62.300 -0.047 0.000 0.790 102 V CB -2.408 29.397 31.823 -0.031 0.000 0.747 102 V HN 1.028 nan 8.190 nan 0.000 1.119 103 R N -0.207 120.261 120.500 -0.054 0.000 3.372 103 R HA 0.791 5.131 4.340 0.000 0.000 0.150 103 R C 0.497 176.769 176.300 -0.047 0.000 0.739 103 R CA 0.755 56.830 56.100 -0.043 0.000 1.041 103 R CB 1.054 31.333 30.300 -0.036 0.000 1.530 103 R HN 1.777 nan 8.270 nan 0.000 0.534 104 A N -0.838 121.942 122.820 -0.066 0.000 2.599 104 A HA 0.458 4.779 4.320 0.000 0.000 0.294 104 A C -0.418 177.086 177.584 -0.133 0.000 1.055 104 A CA -0.479 51.521 52.037 -0.061 0.000 0.683 104 A CB 1.358 20.353 19.000 -0.010 0.000 1.278 104 A HN 0.134 nan 8.150 nan 0.000 0.412 105 S N -0.302 115.296 115.700 -0.169 0.000 2.470 105 S HA 0.170 4.641 4.470 0.000 0.000 0.225 105 S C -0.179 173.911 174.600 -0.849 0.000 1.006 105 S CA 1.275 59.184 58.200 -0.485 0.000 0.934 105 S CB -0.332 62.519 63.200 -0.582 0.000 0.778 105 S HN 0.540 nan 8.310 nan 0.000 0.517 106 F N 0.336 120.144 119.950 -0.238 0.000 2.593 106 F HA 0.428 4.955 4.527 0.000 0.000 0.336 106 F C 1.283 176.943 175.800 -0.233 0.000 1.491 106 F CA -1.106 56.610 58.000 -0.473 0.000 1.114 106 F CB -0.018 38.348 39.000 -1.058 0.000 1.468 106 F HN 0.030 nan 8.300 nan 0.000 0.579 107 G N 0.494 109.262 108.800 -0.054 0.000 2.462 107 G HA2 -0.141 3.820 3.960 0.000 0.000 0.220 107 G HA3 -0.141 3.820 3.960 0.000 0.000 0.220 107 G C 0.537 175.467 174.900 0.051 0.000 1.121 107 G CA 0.574 45.678 45.100 0.006 0.000 0.758 107 G HN 0.397 nan 8.290 nan 0.000 0.559 108 N N -1.284 117.412 118.700 -0.007 0.000 2.264 108 N HA 0.351 5.092 4.740 0.000 0.000 0.288 108 N C -1.967 173.571 175.510 0.046 0.000 1.094 108 N CA -0.553 52.545 53.050 0.079 0.000 0.817 108 N CB 1.888 40.374 38.487 -0.001 0.000 1.604 108 N HN 0.095 nan 8.380 nan 0.000 0.473 109 W N 0.309 121.619 121.300 0.015 0.000 2.761 109 W HA 0.578 5.238 4.660 0.000 0.000 0.340 109 W C 0.758 177.301 176.519 0.041 0.000 1.072 109 W CA -0.422 56.938 57.345 0.023 0.000 1.215 109 W CB 1.216 30.631 29.460 -0.075 0.000 1.420 109 W HN 0.495 nan 8.180 nan 0.000 0.519 110 G N 0.372 109.352 108.800 0.301 0.000 2.621 110 G HA2 0.126 4.087 3.960 0.000 0.000 0.271 110 G HA3 0.126 4.087 3.960 0.000 0.000 0.271 110 G C 0.217 175.316 174.900 0.332 0.000 1.236 110 G CA -0.417 44.823 45.100 0.232 0.000 0.958 110 G HN 0.615 nan 8.290 nan 0.000 0.512 111 Q N -0.620 119.311 119.800 0.218 0.000 2.451 111 Q HA 0.243 4.583 4.340 0.000 0.000 0.206 111 Q C 1.091 177.202 176.000 0.185 0.000 0.947 111 Q CA 0.571 56.497 55.803 0.205 0.000 0.937 111 Q CB 0.214 29.013 28.738 0.102 0.000 1.025 111 Q HN 0.994 nan 8.270 nan 0.000 0.511 112 G N 0.860 109.725 108.800 0.109 0.000 2.895 112 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 112 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 112 G C -0.547 174.294 174.900 -0.099 0.000 1.108 112 G CA -0.659 44.304 45.100 -0.228 0.000 0.761 112 G HN 0.042 nan 8.290 nan 0.000 0.611 113 T N 2.620 117.161 114.554 -0.022 0.000 2.744 113 T HA 0.472 4.822 4.350 0.000 0.000 0.291 113 T C 0.530 175.252 174.700 0.037 0.000 0.957 113 T CA -0.290 61.833 62.100 0.039 0.000 1.002 113 T CB 1.427 70.365 68.868 0.117 0.000 0.919 113 T HN 0.941 nan 8.240 nan 0.000 0.468 114 L N 6.156 127.375 121.223 -0.008 0.000 2.325 114 L HA 0.403 4.743 4.340 0.000 0.000 0.284 114 L C -0.518 176.374 176.870 0.036 0.000 1.089 114 L CA -0.077 54.759 54.840 -0.006 0.000 0.836 114 L CB 0.318 42.346 42.059 -0.052 0.000 1.184 114 L HN 0.386 nan 8.230 nan 0.000 0.444 115 V N 4.895 124.878 119.914 0.114 0.000 2.385 115 V HA 0.348 4.468 4.120 0.000 0.000 0.269 115 V C 0.361 176.504 176.094 0.083 0.000 1.043 115 V CA -0.330 62.041 62.300 0.117 0.000 0.906 115 V CB 1.058 33.011 31.823 0.217 0.000 0.995 115 V HN 0.843 nan 8.190 nan 0.000 0.467 116 T N 4.971 119.545 114.554 0.034 0.000 2.771 116 T HA 0.483 4.833 4.350 0.000 0.000 0.281 116 T C -0.210 174.541 174.700 0.085 0.000 0.982 116 T CA -0.349 61.775 62.100 0.039 0.000 0.978 116 T CB 1.528 70.356 68.868 -0.068 0.000 0.930 116 T HN 0.313 nan 8.240 nan 0.000 0.447 117 V N 3.577 123.562 119.914 0.118 0.000 2.350 117 V HA 0.755 4.875 4.120 0.000 0.000 0.276 117 V C 0.085 176.271 176.094 0.154 0.000 1.028 117 V CA -0.270 62.101 62.300 0.119 0.000 0.860 117 V CB 0.986 32.871 31.823 0.103 0.000 0.990 117 V HN 0.986 nan 8.190 nan 0.000 0.453 118 S N 3.723 119.523 115.700 0.167 0.000 2.586 118 S HA 0.611 5.082 4.470 0.000 0.000 0.277 118 S C 0.415 175.104 174.600 0.148 0.000 1.131 118 S CA 0.241 58.556 58.200 0.193 0.000 0.848 118 S CB 1.737 65.166 63.200 0.381 0.000 1.091 118 S HN 0.956 nan 8.310 nan 0.000 0.453 119 A N 1.898 124.770 122.820 0.087 0.000 2.169 119 A HA 0.684 5.004 4.320 0.000 0.000 0.212 119 A C 1.196 178.803 177.584 0.037 0.000 1.153 119 A CA 0.842 52.910 52.037 0.052 0.000 0.756 119 A CB -0.810 18.202 19.000 0.020 0.000 0.813 119 A HN 1.484 nan 8.150 nan 0.000 0.471 120 A N -0.052 122.775 122.820 0.011 0.000 2.386 120 A HA 0.540 4.860 4.320 0.000 0.000 0.248 120 A C 0.654 178.281 177.584 0.072 0.000 1.082 120 A CA 0.298 52.282 52.037 -0.088 0.000 0.789 120 A CB -0.073 18.633 19.000 -0.491 0.000 1.025 120 A HN 0.778 nan 8.150 nan 0.000 0.490 121 K N 0.797 121.226 120.400 0.049 0.000 2.202 121 K HA 0.515 4.835 4.320 0.000 0.000 0.264 121 K C 0.360 177.113 176.600 0.255 0.000 1.010 121 K CA 0.081 56.443 56.287 0.126 0.000 0.940 121 K CB -0.129 32.413 32.500 0.071 0.000 0.983 121 K HN 0.799 nan 8.250 nan 0.000 0.475 122 T N 2.526 117.238 114.554 0.263 0.000 2.902 122 T HA 0.276 4.627 4.350 0.000 0.000 0.301 122 T C -0.120 174.747 174.700 0.280 0.000 1.012 122 T CA 0.526 62.813 62.100 0.313 0.000 1.151 122 T CB 0.060 69.046 68.868 0.197 0.000 0.946 122 T HN 0.608 nan 8.240 nan 0.000 0.542 123 T N 6.700 121.463 114.554 0.348 0.000 2.881 123 T HA 0.452 4.803 4.350 0.000 0.000 0.291 123 T C -2.637 172.189 174.700 0.209 0.000 0.990 123 T CA -1.303 60.940 62.100 0.238 0.000 0.976 123 T CB 1.817 70.797 68.868 0.186 0.000 0.970 123 T HN 0.254 nan 8.240 nan 0.000 0.438 124 P HA 0.303 nan 4.420 nan 0.000 0.274 124 P C -2.545 174.719 177.300 -0.060 0.000 1.231 124 P CA -1.694 61.421 63.100 0.025 0.000 0.790 124 P CB -0.358 31.380 31.700 0.063 0.000 0.951 125 P HA 0.090 nan 4.420 nan 0.000 0.274 125 P C -0.536 176.691 177.300 -0.122 0.000 1.231 125 P CA 0.076 63.114 63.100 -0.103 0.000 0.790 125 P CB 0.512 32.065 31.700 -0.246 0.000 0.951 126 S N 0.609 116.220 115.700 -0.148 0.000 2.499 126 S HA 0.348 4.819 4.470 0.000 0.000 0.279 126 S C -0.044 174.229 174.600 -0.545 0.000 1.219 126 S CA -0.538 57.448 58.200 -0.357 0.000 1.062 126 S CB 0.476 63.457 63.200 -0.364 0.000 0.978 126 S HN 0.190 nan 8.310 nan 0.000 0.489 127 V N 4.753 124.311 119.914 -0.593 0.000 2.409 127 V HA 0.452 4.573 4.120 0.000 0.000 0.291 127 V C -1.368 174.449 176.094 -0.463 0.000 1.020 127 V CA -0.638 61.408 62.300 -0.422 0.000 0.848 127 V CB 0.648 32.330 31.823 -0.235 0.000 0.990 127 V HN 0.772 nan 8.190 nan 0.000 0.430 128 Y N 5.830 126.141 120.300 0.018 0.000 2.409 128 Y HA 0.591 5.141 4.550 0.000 0.000 0.343 128 Y C -2.278 173.648 175.900 0.043 0.000 0.973 128 Y CA -3.115 55.004 58.100 0.031 0.000 1.064 128 Y CB 2.204 40.686 38.460 0.038 0.000 1.207 128 Y HN 0.414 nan 8.280 nan 0.000 0.452 129 P HA 0.295 nan 4.420 nan 0.000 0.278 129 P C -1.011 176.379 177.300 0.152 0.000 1.238 129 P CA -0.246 62.956 63.100 0.170 0.000 0.794 129 P CB 1.504 33.296 31.700 0.153 0.000 0.955 130 L N 2.174 123.477 121.223 0.133 0.000 2.324 130 L HA 0.617 4.957 4.340 0.000 0.000 0.274 130 L C 0.387 177.268 176.870 0.018 0.000 1.012 130 L CA -0.652 54.236 54.840 0.080 0.000 0.859 130 L CB 1.278 43.388 42.059 0.085 0.000 1.224 130 L HN 0.369 nan 8.230 nan 0.000 0.429 131 A N 4.475 127.313 122.820 0.029 0.000 2.340 131 A HA 0.981 5.301 4.320 0.000 0.000 0.331 131 A C -2.331 175.265 177.584 0.021 0.000 1.140 131 A CA -1.165 50.876 52.037 0.006 0.000 0.801 131 A CB 0.755 19.844 19.000 0.149 0.000 1.234 131 A HN 0.467 nan 8.150 nan 0.000 0.469 141 M N 2.570 122.181 119.600 0.019 0.000 2.535 141 M HA 0.690 5.170 4.480 0.000 0.000 0.314 141 M C -0.982 175.323 176.300 0.009 0.000 1.153 141 M CA -0.522 54.783 55.300 0.007 0.000 0.924 141 M CB 1.975 34.571 32.600 -0.008 0.000 1.710 141 M HN 0.186 nan 8.290 nan 0.000 0.451 142 V N 0.547 120.458 119.914 -0.006 0.000 2.769 142 V HA 0.670 4.790 4.120 0.000 0.000 0.312 142 V C -0.101 175.918 176.094 -0.125 0.000 1.061 142 V CA -0.690 61.590 62.300 -0.035 0.000 0.931 142 V CB 1.902 33.721 31.823 -0.005 0.000 1.010 142 V HN 0.862 nan 8.190 nan 0.000 0.433 143 T N 4.882 119.346 114.554 -0.150 0.000 2.792 143 T HA 0.762 5.112 4.350 0.000 0.000 0.280 143 T C -0.483 174.054 174.700 -0.272 0.000 0.990 143 T CA -0.218 61.767 62.100 -0.192 0.000 0.960 143 T CB 0.832 69.639 68.868 -0.101 0.000 0.939 143 T HN 0.470 nan 8.240 nan 0.000 0.439 144 L N 1.701 122.703 121.223 -0.368 0.000 2.279 144 L HA 0.993 5.334 4.340 0.000 0.000 0.262 144 L C 0.542 177.282 176.870 -0.217 0.000 1.019 144 L CA -1.069 53.548 54.840 -0.370 0.000 0.823 144 L CB 2.203 43.925 42.059 -0.562 0.000 1.358 144 L HN 0.781 nan 8.230 nan 0.000 0.432 145 G N -0.944 107.873 108.800 0.029 0.000 2.649 145 G HA2 0.552 4.512 3.960 0.000 0.000 0.290 145 G HA3 0.552 4.512 3.960 0.000 0.000 0.290 145 G C -2.273 172.897 174.900 0.450 0.000 1.426 145 G CA -0.339 44.928 45.100 0.279 0.000 0.794 145 G HN 0.565 nan 8.290 nan 0.000 0.483 146 c N -0.009 118.854 118.600 0.438 0.000 2.396 146 c HA 0.683 5.253 4.570 0.000 0.000 0.321 146 c C -0.457 173.748 174.090 0.192 0.000 1.233 146 c CA -0.578 55.884 56.329 0.221 0.000 1.440 146 c CB 0.500 43.010 42.510 0.000 0.000 2.110 146 c HN 0.744 nan 8.230 nan 0.000 0.473 147 L N 5.806 127.134 121.223 0.176 0.000 2.265 147 L HA 0.663 5.003 4.340 0.000 0.000 0.289 147 L C -0.596 176.349 176.870 0.126 0.000 1.033 147 L CA 0.241 55.193 54.840 0.188 0.000 0.814 147 L CB 1.148 43.355 42.059 0.246 0.000 1.203 147 L HN 0.482 nan 8.230 nan 0.000 0.423 148 V N 6.012 125.996 119.914 0.116 0.000 2.277 148 V HA 0.423 4.544 4.120 0.000 0.000 0.269 148 V C 0.075 176.287 176.094 0.195 0.000 1.036 148 V CA -0.593 61.744 62.300 0.063 0.000 0.821 148 V CB 0.711 32.536 31.823 0.004 0.000 1.052 148 V HN 0.714 nan 8.190 nan 0.000 0.462 149 K N 2.749 123.231 120.400 0.136 0.000 2.259 149 K HA 0.640 4.961 4.320 0.000 0.000 0.252 149 K C 0.750 177.453 176.600 0.171 0.000 0.936 149 K CA 0.093 56.491 56.287 0.185 0.000 0.810 149 K CB 1.725 34.356 32.500 0.218 0.000 1.143 149 K HN 0.837 nan 8.250 nan 0.000 0.427 150 G N 2.995 111.873 108.800 0.130 0.000 2.256 150 G HA2 -0.266 3.695 3.960 0.000 0.000 0.272 150 G HA3 -0.266 3.695 3.960 0.000 0.000 0.272 150 G C -0.773 174.198 174.900 0.118 0.000 1.076 150 G CA 0.898 46.046 45.100 0.080 0.000 0.882 150 G HN 0.633 nan 8.290 nan 0.000 0.497 151 Y N -2.061 118.279 120.300 0.067 0.000 2.587 151 Y HA 0.890 5.440 4.550 0.001 0.000 0.337 151 Y C -0.534 175.550 175.900 0.307 0.000 1.065 151 Y CA -3.048 55.070 58.100 0.030 0.000 1.126 151 Y CB 1.598 39.884 38.460 -0.291 0.000 1.279 151 Y HN 0.491 nan 8.280 nan 0.000 0.489 152 F N 3.239 123.378 119.950 0.315 0.000 2.654 152 F HA 0.588 5.115 4.527 0.000 0.000 0.314 152 F C -2.980 173.091 175.800 0.451 0.000 1.116 152 F CA -2.114 56.106 58.000 0.367 0.000 1.017 152 F CB 2.225 41.334 39.000 0.182 0.000 1.285 152 F HN 0.461 nan 8.300 nan 0.000 0.448 153 P HA 0.177 nan 4.420 nan 0.000 0.293 153 P C -0.842 176.444 177.300 -0.023 0.000 1.304 153 P CA -0.186 62.495 63.100 -0.698 0.000 0.767 153 P CB 0.950 32.252 31.700 -0.665 0.000 1.247 154 E N 0.220 120.276 120.200 -0.240 0.000 2.392 154 E HA 0.203 4.553 4.350 0.000 0.000 0.256 154 E C -1.823 174.726 176.600 -0.085 0.000 1.145 154 E CA -0.986 55.317 56.400 -0.161 0.000 0.929 154 E CB -0.207 29.227 29.700 -0.445 0.000 0.998 154 E HN 0.429 nan 8.360 nan 0.000 0.442 155 P HA 0.250 nan 4.420 nan 0.000 0.288 155 P C -0.758 176.531 177.300 -0.019 0.000 1.297 155 P CA -0.557 62.525 63.100 -0.030 0.000 0.864 155 P CB 1.214 32.880 31.700 -0.056 0.000 1.237 156 V N -3.575 116.274 119.914 -0.109 0.000 2.881 156 V HA 0.764 4.884 4.120 0.000 0.000 0.316 156 V C -0.305 175.721 176.094 -0.113 0.000 1.070 156 V CA -0.547 61.638 62.300 -0.191 0.000 0.976 156 V CB 1.344 32.897 31.823 -0.450 0.000 1.038 156 V HN 0.472 nan 8.190 nan 0.000 0.446 157 T N 2.208 116.698 114.554 -0.107 0.000 2.786 157 T HA 0.638 4.989 4.350 0.000 0.000 0.283 157 T C -0.544 174.093 174.700 -0.104 0.000 0.992 157 T CA -0.278 61.773 62.100 -0.081 0.000 0.954 157 T CB 1.366 70.194 68.868 -0.066 0.000 0.934 157 T HN 0.686 nan 8.240 nan 0.000 0.440 158 V N 4.488 124.348 119.914 -0.090 0.000 2.417 158 V HA 0.704 4.824 4.120 0.000 0.000 0.291 158 V C 0.569 176.587 176.094 -0.128 0.000 1.024 158 V CA -0.719 61.495 62.300 -0.144 0.000 0.861 158 V CB 1.603 33.362 31.823 -0.106 0.000 0.985 158 V HN 1.092 nan 8.190 nan 0.000 0.436 159 T N 0.428 114.855 114.554 -0.212 0.000 2.888 159 T HA 0.736 5.086 4.350 0.000 0.000 0.288 159 T C -1.346 173.156 174.700 -0.330 0.000 1.063 159 T CA -0.765 61.256 62.100 -0.132 0.000 1.010 159 T CB 1.855 70.689 68.868 -0.056 0.000 1.214 159 T HN 0.430 nan 8.240 nan 0.000 0.533 160 W N 0.595 121.881 121.300 -0.023 0.000 2.656 160 W HA 0.518 5.178 4.660 0.000 0.000 0.327 160 W C -0.059 176.455 176.519 -0.009 0.000 1.041 160 W CA -0.518 56.816 57.345 -0.018 0.000 1.229 160 W CB 0.901 30.344 29.460 -0.029 0.000 1.397 160 W HN 0.792 nan 8.180 nan 0.000 0.479 161 N N 1.698 120.508 118.700 0.184 0.000 2.708 161 N HA -0.261 4.479 4.740 0.000 0.000 0.251 161 N C 0.194 175.743 175.510 0.065 0.000 1.017 161 N CA 1.777 54.895 53.050 0.114 0.000 0.742 161 N CB -1.614 36.953 38.487 0.133 0.000 0.943 161 N HN 0.521 nan 8.380 nan 0.000 0.539 162 S N -3.324 112.392 115.700 0.027 0.000 3.593 162 S HA -0.105 4.365 4.470 0.000 0.000 0.301 162 S C 1.343 175.955 174.600 0.020 0.000 1.209 162 S CA 1.522 59.726 58.200 0.007 0.000 0.878 162 S CB -1.457 61.749 63.200 0.011 0.000 1.000 162 S HN 1.595 nan 8.310 nan 0.000 0.578 163 G N -0.196 108.629 108.800 0.041 0.000 2.258 163 G HA2 -0.351 3.609 3.960 0.000 0.000 0.233 163 G HA3 -0.351 3.609 3.960 0.000 0.000 0.233 163 G C 1.003 175.933 174.900 0.050 0.000 1.006 163 G CA 0.930 46.056 45.100 0.044 0.000 0.620 163 G HN 1.693 nan 8.290 nan 0.000 0.511 164 S N -0.231 115.501 115.700 0.052 0.000 2.447 164 S HA 0.260 4.730 4.470 0.000 0.000 0.233 164 S C 1.149 175.779 174.600 0.050 0.000 1.006 164 S CA 0.803 59.030 58.200 0.045 0.000 0.957 164 S CB 0.055 63.281 63.200 0.044 0.000 0.773 164 S HN 0.577 nan 8.310 nan 0.000 0.507 165 L N 2.863 124.135 121.223 0.080 0.000 2.288 165 L HA 0.318 4.658 4.340 0.000 0.000 0.283 165 L C 0.922 177.824 176.870 0.054 0.000 1.072 165 L CA -0.302 54.576 54.840 0.064 0.000 0.862 165 L CB 1.081 43.203 42.059 0.106 0.000 1.245 165 L HN 0.447 nan 8.230 nan 0.000 0.432 166 S N -0.200 115.505 115.700 0.009 0.000 2.566 166 S HA 0.047 4.517 4.470 0.000 0.000 0.234 166 S C 0.878 175.447 174.600 -0.052 0.000 1.075 166 S CA 0.016 58.214 58.200 -0.003 0.000 0.926 166 S CB 0.309 63.507 63.200 -0.003 0.000 0.811 166 S HN 0.545 nan 8.310 nan 0.000 0.518 167 S N 0.609 116.269 115.700 -0.066 0.000 2.610 167 S HA 0.560 5.030 4.470 0.000 0.000 0.273 167 S C 1.171 175.679 174.600 -0.155 0.000 1.274 167 S CA 0.277 58.418 58.200 -0.097 0.000 1.023 167 S CB 0.527 63.686 63.200 -0.067 0.000 0.962 167 S HN 1.708 nan 8.310 nan 0.000 0.523 168 G N 0.516 109.193 108.800 -0.205 0.000 2.148 168 G HA2 -0.196 3.765 3.960 0.000 0.000 0.254 168 G HA3 -0.196 3.765 3.960 0.000 0.000 0.254 168 G C -0.069 174.569 174.900 -0.437 0.000 0.981 168 G CA 0.151 45.079 45.100 -0.288 0.000 0.670 168 G HN 1.190 nan 8.290 nan 0.000 0.528 169 V N 0.512 120.159 119.914 -0.444 0.000 2.427 169 V HA 0.605 4.725 4.120 0.000 0.000 0.286 169 V C 0.060 175.836 176.094 -0.529 0.000 1.034 169 V CA -0.684 61.372 62.300 -0.408 0.000 0.893 169 V CB 1.516 33.237 31.823 -0.171 0.000 0.982 169 V HN 0.408 nan 8.190 nan 0.000 0.452 170 H N 1.516 120.474 119.070 -0.187 0.000 2.589 170 H HA 0.507 5.063 4.556 0.000 0.000 0.335 170 H C -0.368 174.730 175.328 -0.384 0.000 1.019 170 H CA -0.435 55.391 56.048 -0.370 0.000 1.213 170 H CB 1.613 31.059 29.762 -0.527 0.000 1.472 170 H HN 0.595 nan 8.280 nan 0.000 0.508 171 T N 4.507 118.934 114.554 -0.212 0.000 2.758 171 T HA 0.266 4.616 4.350 0.000 0.000 0.285 171 T C -0.437 174.137 174.700 -0.211 0.000 0.981 171 T CA -0.591 61.458 62.100 -0.086 0.000 0.965 171 T CB 0.131 69.017 68.868 0.029 0.000 0.927 171 T HN 0.236 nan 8.240 nan 0.000 0.448 172 F N 3.884 123.904 119.950 0.117 0.000 2.394 172 F HA 0.412 4.939 4.527 0.000 0.000 0.340 172 F C -1.752 174.098 175.800 0.085 0.000 1.105 172 F CA -2.518 55.535 58.000 0.089 0.000 1.124 172 F CB 0.356 39.405 39.000 0.082 0.000 1.145 172 F HN 0.336 nan 8.300 nan 0.000 0.505 173 P HA 0.100 nan 4.420 nan 0.000 0.267 173 P C -0.781 176.635 177.300 0.193 0.000 1.200 173 P CA -0.194 63.003 63.100 0.161 0.000 0.772 173 P CB 0.466 32.241 31.700 0.125 0.000 0.855 174 A N 2.687 125.612 122.820 0.174 0.000 2.425 174 A HA 0.360 4.680 4.320 0.000 0.000 0.242 174 A C -0.188 177.537 177.584 0.235 0.000 1.077 174 A CA -0.061 52.109 52.037 0.221 0.000 0.781 174 A CB 0.097 19.218 19.000 0.201 0.000 1.020 174 A HN 0.384 nan 8.150 nan 0.000 0.494 175 V N 2.630 122.678 119.914 0.223 0.000 2.555 175 V HA 0.341 4.461 4.120 0.000 0.000 0.302 175 V C -0.359 175.791 176.094 0.092 0.000 1.038 175 V CA -0.602 61.792 62.300 0.156 0.000 0.887 175 V CB 1.512 33.385 31.823 0.083 0.000 0.991 175 V HN 0.831 nan 8.190 nan 0.000 0.434 176 L N 4.657 125.875 121.223 -0.008 0.000 2.290 176 L HA 0.523 4.863 4.340 0.000 0.000 0.284 176 L C -0.242 176.524 176.870 -0.173 0.000 1.078 176 L CA 0.889 55.558 54.840 -0.284 0.000 0.815 176 L CB 0.724 42.594 42.059 -0.315 0.000 1.162 176 L HN 0.734 nan 8.230 nan 0.000 0.435 177 Q N 3.085 122.766 119.800 -0.198 0.000 2.281 177 Q HA 0.251 4.592 4.340 0.000 0.000 0.263 177 Q C -0.462 175.462 176.000 -0.127 0.000 0.989 177 Q CA -0.308 55.423 55.803 -0.120 0.000 0.852 177 Q CB 2.008 30.703 28.738 -0.072 0.000 1.337 177 Q HN 0.812 nan 8.270 nan 0.000 0.418 178 S N 2.943 118.580 115.700 -0.105 0.000 3.491 178 S HA -0.193 4.277 4.470 0.000 0.000 0.371 178 S C -0.179 174.336 174.600 -0.142 0.000 0.980 178 S CA 1.222 59.361 58.200 -0.102 0.000 1.204 178 S CB -0.989 62.168 63.200 -0.073 0.000 0.915 178 S HN 0.900 nan 8.310 nan 0.000 0.482 179 D N -1.705 118.582 120.400 -0.188 0.000 3.076 179 D HA -0.188 4.452 4.640 0.000 0.000 0.218 179 D C -0.167 175.960 176.300 -0.287 0.000 1.156 179 D CA 1.672 55.518 54.000 -0.258 0.000 0.921 179 D CB -1.250 39.395 40.800 -0.259 0.000 1.113 179 D HN 0.688 nan 8.370 nan 0.000 0.418 180 L N -0.755 120.311 121.223 -0.263 0.000 2.371 180 L HA 0.508 4.848 4.340 0.000 0.000 0.262 180 L C -0.158 176.483 176.870 -0.382 0.000 1.006 180 L CA -1.153 53.553 54.840 -0.224 0.000 0.818 180 L CB 1.506 43.508 42.059 -0.095 0.000 1.354 180 L HN -0.196 nan 8.230 nan 0.000 0.415 181 Y N 0.018 120.109 120.300 -0.348 0.000 2.310 181 Y HA 0.464 5.014 4.550 0.000 0.000 0.326 181 Y C 0.361 175.964 175.900 -0.496 0.000 1.151 181 Y CA -0.085 57.681 58.100 -0.556 0.000 1.195 181 Y CB 1.931 39.718 38.460 -1.122 0.000 1.210 181 Y HN 0.387 nan 8.280 nan 0.000 0.483 182 T N 4.878 119.436 114.554 0.007 0.000 2.886 182 T HA 0.602 4.952 4.350 0.000 0.000 0.292 182 T C -1.445 173.391 174.700 0.227 0.000 1.012 182 T CA -0.663 61.522 62.100 0.141 0.000 0.982 182 T CB 1.122 70.048 68.868 0.097 0.000 1.018 182 T HN 0.549 nan 8.240 nan 0.000 0.451 183 L N 2.401 123.804 121.223 0.300 0.000 2.359 183 L HA 0.928 5.269 4.340 0.000 0.000 0.256 183 L C -0.915 176.098 176.870 0.239 0.000 1.026 183 L CA -0.431 54.575 54.840 0.278 0.000 0.828 183 L CB 2.134 44.386 42.059 0.320 0.000 1.406 183 L HN 0.803 nan 8.230 nan 0.000 0.413 184 S N 0.801 116.670 115.700 0.281 0.000 2.638 184 S HA 0.797 5.268 4.470 0.000 0.000 0.274 184 S C -1.099 173.775 174.600 0.458 0.000 1.157 184 S CA -0.640 57.738 58.200 0.296 0.000 0.826 184 S CB 1.680 65.005 63.200 0.208 0.000 1.139 184 S HN 0.761 nan 8.310 nan 0.000 0.474 185 S N 0.479 116.445 115.700 0.443 0.000 2.540 185 S HA 0.794 5.265 4.470 0.000 0.000 0.275 185 S C -0.874 174.024 174.600 0.497 0.000 1.123 185 S CA -0.331 58.167 58.200 0.496 0.000 0.907 185 S CB 1.353 64.858 63.200 0.509 0.000 1.081 185 S HN 1.464 nan 8.310 nan 0.000 0.476 186 S N 2.329 118.228 115.700 0.332 0.000 2.607 186 S HA 0.873 5.344 4.470 0.000 0.000 0.303 186 S C -0.831 173.566 174.600 -0.338 0.000 1.086 186 S CA -0.739 57.492 58.200 0.052 0.000 0.995 186 S CB 1.583 64.873 63.200 0.150 0.000 1.084 186 S HN 1.068 nan 8.310 nan 0.000 0.507 187 V N 1.246 120.759 119.914 -0.669 0.000 2.841 187 V HA 0.754 4.874 4.120 0.000 0.000 0.310 187 V C -1.150 174.647 176.094 -0.494 0.000 1.090 187 V CA -0.145 61.686 62.300 -0.782 0.000 0.930 187 V CB 2.235 33.221 31.823 -1.396 0.000 1.014 187 V HN 1.145 nan 8.190 nan 0.000 0.425 188 T N 5.909 120.253 114.554 -0.350 0.000 2.807 188 T HA 0.722 5.072 4.350 0.000 0.000 0.279 188 T C -0.629 173.961 174.700 -0.182 0.000 0.993 188 T CA -0.348 61.614 62.100 -0.229 0.000 0.970 188 T CB 1.366 70.144 68.868 -0.150 0.000 0.950 188 T HN 1.206 nan 8.240 nan 0.000 0.441 189 V N 1.104 120.939 119.914 -0.131 0.000 3.007 189 V HA 0.773 4.893 4.120 0.000 0.000 0.311 189 V C -3.118 172.968 176.094 -0.012 0.000 1.120 189 V CA -3.340 58.920 62.300 -0.066 0.000 0.980 189 V CB 1.685 33.482 31.823 -0.044 0.000 1.033 189 V HN 0.486 nan 8.190 nan 0.000 0.429 190 P HA 0.145 nan 4.420 nan 0.000 0.266 190 P C 0.972 178.312 177.300 0.067 0.000 1.193 190 P CA 0.473 63.589 63.100 0.028 0.000 0.770 190 P CB 0.634 32.347 31.700 0.022 0.000 0.836 191 S N 0.010 115.753 115.700 0.071 0.000 2.507 191 S HA -0.117 4.353 4.470 0.000 0.000 0.235 191 S C 1.438 176.090 174.600 0.085 0.000 0.988 191 S CA 1.060 59.325 58.200 0.109 0.000 0.944 191 S CB -1.064 62.192 63.200 0.093 0.000 0.762 191 S HN 0.519 nan 8.310 nan 0.000 0.526 192 S N 0.707 116.441 115.700 0.057 0.000 2.561 192 S HA 0.027 4.497 4.470 0.000 0.000 0.225 192 S C 1.452 176.081 174.600 0.048 0.000 0.977 192 S CA 0.689 58.912 58.200 0.038 0.000 0.926 192 S CB -0.594 62.620 63.200 0.024 0.000 0.769 192 S HN 0.522 nan 8.310 nan 0.000 0.533 193 T N 0.164 114.769 114.554 0.084 0.000 2.953 193 T HA 0.149 4.499 4.350 0.000 0.000 0.247 193 T C -0.102 174.699 174.700 0.169 0.000 1.029 193 T CA 0.338 62.502 62.100 0.105 0.000 1.144 193 T CB -0.041 68.886 68.868 0.098 0.000 0.870 193 T HN 0.653 nan 8.240 nan 0.000 0.446 194 W N 2.974 124.274 121.300 0.001 0.000 2.666 194 W HA 0.430 5.090 4.660 0.001 0.000 0.334 194 W C -2.248 174.276 176.519 0.008 0.000 1.051 194 W CA -2.344 55.007 57.345 0.009 0.000 1.224 194 W CB 1.607 31.071 29.460 0.007 0.000 1.405 194 W HN -0.140 nan 8.180 nan 0.000 0.513 195 P HA -0.087 nan 4.420 nan 0.000 0.241 195 P C 1.153 178.125 177.300 -0.546 0.000 1.191 195 P CA 1.301 63.573 63.100 -1.380 0.000 0.771 195 P CB 0.140 31.076 31.700 -1.273 0.000 0.929 196 S N -1.414 114.131 115.700 -0.258 0.000 2.428 196 S HA -0.067 4.403 4.470 0.000 0.000 0.230 196 S C 1.033 175.594 174.600 -0.065 0.000 1.014 196 S CA 0.327 58.446 58.200 -0.134 0.000 0.957 196 S CB -0.713 62.439 63.200 -0.080 0.000 0.784 196 S HN 0.229 nan 8.310 nan 0.000 0.499 197 Q N 1.268 121.061 119.800 -0.012 0.000 2.235 197 Q HA 0.476 4.816 4.340 0.000 0.000 0.256 197 Q C -0.869 175.201 176.000 0.116 0.000 0.951 197 Q CA -0.458 55.376 55.803 0.052 0.000 0.890 197 Q CB 1.579 30.364 28.738 0.079 0.000 1.279 197 Q HN 0.151 nan 8.270 nan 0.000 0.444 198 T N 1.084 115.712 114.554 0.124 0.000 2.884 198 T HA 0.292 4.642 4.350 0.000 0.000 0.298 198 T C -0.442 174.410 174.700 0.253 0.000 0.998 198 T CA -0.382 61.826 62.100 0.181 0.000 1.124 198 T CB 0.494 69.435 68.868 0.122 0.000 0.931 198 T HN 0.225 nan 8.240 nan 0.000 0.531 199 V N 3.929 124.055 119.914 0.353 0.000 2.407 199 V HA 0.479 4.599 4.120 0.000 0.000 0.291 199 V C -0.028 176.258 176.094 0.320 0.000 1.018 199 V CA -0.686 61.810 62.300 0.327 0.000 0.842 199 V CB 1.914 33.900 31.823 0.272 0.000 0.996 199 V HN 1.030 nan 8.190 nan 0.000 0.426 200 T N 3.567 118.282 114.554 0.269 0.000 2.848 200 T HA 0.394 4.745 4.350 0.000 0.000 0.285 200 T C -0.275 174.378 174.700 -0.078 0.000 0.995 200 T CA -0.442 61.726 62.100 0.112 0.000 0.970 200 T CB 1.357 70.257 68.868 0.053 0.000 0.976 200 T HN 0.933 nan 8.240 nan 0.000 0.441 201 c N 3.180 121.531 118.600 -0.414 0.000 2.365 201 c HA 0.773 5.343 4.570 0.000 0.000 0.351 201 c C -0.282 173.508 174.090 -0.500 0.000 1.240 201 c CA -0.932 54.821 56.329 -0.959 0.000 2.062 201 c CB -0.845 40.675 42.510 -1.650 0.000 2.387 201 c HN 0.915 nan 8.230 nan 0.000 0.537 202 N N 2.121 120.548 118.700 -0.456 0.000 2.399 202 N HA 0.592 5.332 4.740 0.000 0.000 0.280 202 N C -1.312 174.048 175.510 -0.250 0.000 1.008 202 N CA -0.555 52.338 53.050 -0.262 0.000 0.894 202 N CB 1.970 40.352 38.487 -0.174 0.000 1.273 202 N HN 0.628 nan 8.380 nan 0.000 0.486 203 V N 1.123 120.914 119.914 -0.204 0.000 2.378 203 V HA 0.770 4.891 4.120 0.000 0.000 0.288 203 V C -0.153 175.858 176.094 -0.137 0.000 1.016 203 V CA -0.853 61.334 62.300 -0.188 0.000 0.840 203 V CB 1.067 32.768 31.823 -0.203 0.000 0.994 203 V HN 0.798 nan 8.190 nan 0.000 0.431 204 A N 3.319 126.068 122.820 -0.119 0.000 2.317 204 A HA 0.649 4.969 4.320 0.000 0.000 0.327 204 A C -0.404 177.146 177.584 -0.056 0.000 1.178 204 A CA -0.485 51.505 52.037 -0.078 0.000 0.817 204 A CB 0.539 19.497 19.000 -0.069 0.000 1.189 204 A HN 0.983 nan 8.150 nan 0.000 0.489 205 H N 5.353 124.330 119.070 -0.155 0.000 2.736 205 H HA 0.270 4.826 4.556 0.000 0.000 0.271 205 H C -2.054 173.217 175.328 -0.095 0.000 1.184 205 H CA -2.009 53.939 56.048 -0.166 0.000 1.378 205 H CB 1.572 31.225 29.762 -0.182 0.000 1.428 205 H HN 0.468 nan 8.280 nan 0.000 0.500 206 P HA -0.132 nan 4.420 nan 0.000 0.217 206 P C 1.376 178.512 177.300 -0.274 0.000 1.150 206 P CA 1.248 64.230 63.100 -0.197 0.000 0.832 206 P CB 0.179 31.800 31.700 -0.131 0.000 0.787 207 A N 0.592 123.143 122.820 -0.449 0.000 2.076 207 A HA -0.133 4.187 4.320 0.000 0.000 0.220 207 A C 2.125 179.555 177.584 -0.257 0.000 1.160 207 A CA 2.146 53.982 52.037 -0.336 0.000 0.653 207 A CB -1.219 17.579 19.000 -0.337 0.000 0.801 207 A HN 0.425 nan 8.150 nan 0.000 0.455 208 S N -2.609 112.897 115.700 -0.324 0.000 2.650 208 S HA 0.291 4.761 4.470 0.000 0.000 0.240 208 S C 0.522 175.104 174.600 -0.030 0.000 1.007 208 S CA 0.735 58.898 58.200 -0.062 0.000 0.984 208 S CB -0.287 63.001 63.200 0.148 0.000 0.910 208 S HN 0.669 nan 8.310 nan 0.000 0.509 209 S N 1.739 117.394 115.700 -0.075 0.000 3.521 209 S HA -0.145 4.325 4.470 0.000 0.000 0.362 209 S C 0.413 175.004 174.600 -0.014 0.000 1.044 209 S CA 1.117 59.292 58.200 -0.041 0.000 1.091 209 S CB -2.502 60.683 63.200 -0.026 0.000 0.908 209 S HN 1.108 nan 8.310 nan 0.000 0.473 210 T N -0.994 113.564 114.554 0.006 0.000 2.895 210 T HA 0.687 5.037 4.350 0.000 0.000 0.283 210 T C -0.611 174.083 174.700 -0.011 0.000 1.014 210 T CA -0.839 61.267 62.100 0.010 0.000 1.037 210 T CB 2.008 70.895 68.868 0.033 0.000 1.006 210 T HN 0.129 nan 8.240 nan 0.000 0.468 211 K N 1.894 122.277 120.400 -0.028 0.000 2.426 211 K HA 0.628 4.949 4.320 0.000 0.000 0.254 211 K C -1.621 174.945 176.600 -0.057 0.000 0.936 211 K CA -0.812 55.446 56.287 -0.049 0.000 0.801 211 K CB 2.524 34.997 32.500 -0.045 0.000 1.139 211 K HN 0.510 nan 8.250 nan 0.000 0.424 212 V N 3.086 122.951 119.914 -0.082 0.000 2.531 212 V HA 0.228 4.348 4.120 0.000 0.000 0.301 212 V C -0.975 175.056 176.094 -0.105 0.000 1.034 212 V CA -0.956 61.293 62.300 -0.086 0.000 0.865 212 V CB 2.069 33.832 31.823 -0.100 0.000 0.995 212 V HN 0.659 nan 8.190 nan 0.000 0.424 213 D N 3.822 124.173 120.400 -0.083 0.000 2.280 213 D HA 0.452 5.092 4.640 0.000 0.000 0.236 213 D C -0.333 175.923 176.300 -0.073 0.000 1.082 213 D CA -0.474 53.473 54.000 -0.088 0.000 0.834 213 D CB 2.000 42.768 40.800 -0.054 0.000 1.100 213 D HN 0.252 nan 8.370 nan 0.000 0.486 214 K N 1.850 122.192 120.400 -0.097 0.000 2.483 214 K HA 0.174 4.494 4.320 0.000 0.000 0.256 214 K C -0.485 176.115 176.600 0.001 0.000 0.961 214 K CA -0.710 55.551 56.287 -0.044 0.000 0.873 214 K CB 0.978 33.450 32.500 -0.047 0.000 1.107 214 K HN 0.120 nan 8.250 nan 0.000 0.432 215 K N 5.088 125.519 120.400 0.052 0.000 2.412 215 K HA 0.129 4.450 4.320 0.000 0.000 0.281 215 K C -0.303 176.399 176.600 0.169 0.000 1.027 215 K CA -0.333 56.023 56.287 0.116 0.000 0.989 215 K CB 0.433 32.997 32.500 0.107 0.000 0.935 215 K HN 0.489 nan 8.250 nan 0.000 0.475 216 I N 5.776 126.497 120.570 0.252 0.000 2.301 216 I HA 0.121 4.292 4.170 0.000 0.000 0.292 216 I C 0.127 176.526 176.117 0.470 0.000 1.046 216 I CA -0.405 61.071 61.300 0.292 0.000 1.282 216 I CB 0.512 38.620 38.000 0.181 0.000 1.409 216 I HN 0.346 nan 8.210 nan 0.000 0.484 217 V N 9.442 129.568 119.914 0.354 0.000 2.630 217 V HA 0.571 4.691 4.120 0.000 0.000 0.305 217 V C -1.972 174.347 176.094 0.374 0.000 1.046 217 V CA -1.879 60.613 62.300 0.320 0.000 0.934 217 V CB 2.268 34.189 31.823 0.163 0.000 1.003 217 V HN 0.583 nan 8.190 nan 0.000 0.451 218 P HA 0.245 nan 4.420 nan 0.000 0.271 218 P C -0.764 176.636 177.300 0.167 0.000 1.218 218 P CA -0.192 63.081 63.100 0.287 0.000 0.780 218 P CB 0.418 32.153 31.700 0.059 0.000 0.901 219 R N 1.455 122.051 120.500 0.160 0.000 2.643 219 R HA 0.274 4.615 4.340 0.000 0.000 0.270 219 R C 0.127 176.469 176.300 0.070 0.000 1.061 219 R CA 0.093 56.254 56.100 0.101 0.000 1.107 219 R CB 0.202 30.554 30.300 0.087 0.000 0.999 219 R HN 0.536 nan 8.270 nan 0.000 0.460 220 D N 0.000 120.430 120.400 0.050 0.000 6.856 220 D HA 0.000 4.640 4.640 0.000 0.000 0.175 220 D CA 0.000 54.020 54.000 0.034 0.000 0.868 220 D CB 0.000 40.815 40.800 0.024 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683