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 3ko7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKENI GENEKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.683 32.600 0.138 0.000 1.302 2 R N 0.481 120.998 120.500 0.029 0.000 2.673 2 R HA 0.956 5.272 4.340 -0.040 0.000 0.281 2 R C -1.712 174.541 176.300 -0.079 0.000 0.991 2 R CA -0.985 55.005 56.100 -0.182 0.000 0.896 2 R CB 2.503 32.591 30.300 -0.353 0.000 1.201 2 R HN 1.241 nan 8.270 nan 0.000 0.457 3 V N 2.633 122.446 119.914 -0.169 0.000 2.932 3 V HA 0.394 4.490 4.120 -0.040 0.000 0.307 3 V C -1.329 174.774 176.094 0.015 0.000 1.147 3 V CA -0.689 61.608 62.300 -0.004 0.000 0.951 3 V CB 2.510 34.361 31.823 0.047 0.000 1.031 3 V HN 0.484 nan 8.190 nan 0.000 0.426 4 V N 7.765 127.797 119.914 0.197 0.000 2.328 4 V HA 0.503 4.599 4.120 -0.040 0.000 0.278 4 V C 0.001 176.248 176.094 0.254 0.000 1.021 4 V CA -0.263 62.196 62.300 0.265 0.000 0.838 4 V CB 1.327 33.325 31.823 0.291 0.000 0.999 4 V HN 0.675 nan 8.190 nan 0.000 0.447 5 I N 5.510 126.171 120.570 0.152 0.000 2.331 5 I HA 0.410 4.556 4.170 -0.040 0.000 0.292 5 I C 0.150 176.324 176.117 0.097 0.000 0.998 5 I CA -0.056 61.301 61.300 0.096 0.000 1.267 5 I CB 1.157 39.189 38.000 0.054 0.000 1.386 5 I HN 0.557 nan 8.210 nan 0.000 0.476 6 Q N 5.579 125.427 119.800 0.081 0.000 2.365 6 Q HA 0.485 4.801 4.340 -0.040 0.000 0.269 6 Q C -0.647 175.352 176.000 -0.001 0.000 1.061 6 Q CA -0.981 54.861 55.803 0.065 0.000 0.816 6 Q CB 2.914 31.734 28.738 0.137 0.000 1.325 6 Q HN 0.462 nan 8.270 nan 0.000 0.446 7 R N 1.970 122.433 120.500 -0.062 0.000 2.216 7 R HA 0.369 4.685 4.340 -0.040 0.000 0.332 7 R C -0.584 175.697 176.300 -0.032 0.000 1.056 7 R CA -0.231 55.783 56.100 -0.142 0.000 0.901 7 R CB 0.463 30.528 30.300 -0.392 0.000 1.039 7 R HN 0.513 nan 8.270 nan 0.000 0.456 8 V N 1.364 121.308 119.914 0.051 0.000 2.919 8 V HA 0.460 4.556 4.120 -0.040 0.000 0.316 8 V C 0.293 176.426 176.094 0.065 0.000 1.077 8 V CA -0.823 61.505 62.300 0.048 0.000 0.977 8 V CB 2.194 34.034 31.823 0.028 0.000 1.039 8 V HN 0.764 nan 8.190 nan 0.000 0.441 9 K N 1.591 122.004 120.400 0.022 0.000 2.356 9 K HA 0.525 4.821 4.320 -0.040 0.000 0.195 9 K C 0.643 177.215 176.600 -0.047 0.000 1.037 9 K CA 0.887 57.163 56.287 -0.019 0.000 1.014 9 K CB 0.593 33.089 32.500 -0.007 0.000 0.815 9 K HN 1.115 nan 8.250 nan 0.000 0.507 10 G N -0.414 108.371 108.800 -0.026 0.000 2.579 10 G HA2 0.628 4.564 3.960 -0.040 0.000 0.292 10 G HA3 0.628 4.564 3.960 -0.040 0.000 0.292 10 G C -1.978 172.912 174.900 -0.017 0.000 1.484 10 G CA -0.454 44.627 45.100 -0.031 0.000 0.813 10 G HN 0.060 nan 8.290 nan 0.000 0.515 11 A N 0.291 123.098 122.820 -0.022 0.000 2.520 11 A HA 0.828 5.124 4.320 -0.040 0.000 0.298 11 A C -1.275 176.298 177.584 -0.019 0.000 1.051 11 A CA -0.514 51.513 52.037 -0.017 0.000 0.690 11 A CB 1.282 20.264 19.000 -0.030 0.000 1.281 11 A HN 0.896 nan 8.150 nan 0.000 0.402 12 I N 2.488 123.051 120.570 -0.010 0.000 2.468 12 I HA 0.345 4.491 4.170 -0.040 0.000 0.284 12 I C -0.717 175.396 176.117 -0.006 0.000 1.038 12 I CA -0.331 60.963 61.300 -0.009 0.000 1.083 12 I CB 1.719 39.717 38.000 -0.004 0.000 1.223 12 I HN 0.663 nan 8.210 nan 0.000 0.443 13 L N 5.713 126.931 121.223 -0.009 0.000 2.307 13 L HA 0.602 4.918 4.340 -0.040 0.000 0.282 13 L C -0.362 176.507 176.870 -0.001 0.000 1.051 13 L CA 0.251 55.085 54.840 -0.010 0.000 0.804 13 L CB 1.345 43.395 42.059 -0.014 0.000 1.197 13 L HN 0.562 nan 8.230 nan 0.000 0.431 14 S N 2.910 118.608 115.700 -0.003 0.000 2.549 14 S HA 0.703 5.149 4.470 -0.040 0.000 0.280 14 S C -0.935 173.679 174.600 0.024 0.000 1.109 14 S CA -0.602 57.608 58.200 0.017 0.000 0.905 14 S CB 2.113 65.331 63.200 0.029 0.000 1.081 14 S HN 0.562 nan 8.310 nan 0.000 0.477 15 V N 0.441 120.385 119.914 0.050 0.000 3.019 15 V HA 0.677 4.773 4.120 -0.040 0.000 0.317 15 V C -0.260 175.900 176.094 0.111 0.000 1.094 15 V CA -1.387 60.965 62.300 0.086 0.000 1.000 15 V CB 1.182 33.048 31.823 0.073 0.000 1.060 15 V HN 0.831 nan 8.190 nan 0.000 0.443 16 R N 1.394 121.984 120.500 0.150 0.000 2.623 16 R HA 0.238 4.554 4.340 -0.040 0.000 0.271 16 R C -0.004 176.335 176.300 0.065 0.000 1.043 16 R CA -0.293 55.869 56.100 0.103 0.000 1.083 16 R CB 0.369 30.717 30.300 0.081 0.000 0.974 16 R HN 0.647 nan 8.270 nan 0.000 0.436 17 K N 2.841 123.269 120.400 0.046 0.000 2.436 17 K HA -0.026 4.270 4.320 -0.040 0.000 0.275 17 K C 0.100 176.717 176.600 0.029 0.000 0.999 17 K CA 0.308 56.616 56.287 0.034 0.000 0.980 17 K CB 0.546 33.062 32.500 0.026 0.000 0.919 17 K HN 0.503 nan 8.250 nan 0.000 0.484 18 E N 1.682 121.898 120.200 0.027 0.000 2.408 18 E HA -0.067 4.259 4.350 -0.040 0.000 0.259 18 E C 0.402 177.013 176.600 0.017 0.000 1.110 18 E CA -0.089 56.326 56.400 0.024 0.000 0.929 18 E CB 0.413 30.128 29.700 0.024 0.000 0.971 18 E HN 0.539 nan 8.360 nan 0.000 0.438 19 N N -0.498 118.211 118.700 0.014 0.000 2.157 19 N HA -0.255 4.461 4.740 -0.040 0.000 0.216 19 N C 0.283 175.797 175.510 0.007 0.000 0.367 19 N CA 1.712 54.768 53.050 0.010 0.000 4.226 19 N CB -1.477 37.015 38.487 0.009 0.000 0.776 19 N HN 0.669 nan 8.380 nan 0.000 0.227 20 I N 0.750 121.324 120.570 0.007 0.000 3.094 20 I HA 0.313 4.459 4.170 -0.040 0.000 0.291 20 I C 1.234 177.349 176.117 -0.002 0.000 1.250 20 I CA 0.974 62.275 61.300 0.003 0.000 1.401 20 I CB -0.126 37.877 38.000 0.005 0.000 1.343 20 I HN 0.778 nan 8.210 nan 0.000 0.599 21 G N 3.064 111.860 108.800 -0.008 0.000 2.610 21 G HA2 -0.076 3.860 3.960 -0.040 0.000 0.304 21 G HA3 -0.076 3.860 3.960 -0.040 0.000 0.304 21 G C 0.009 174.900 174.900 -0.014 0.000 1.309 21 G CA 0.307 45.397 45.100 -0.017 0.000 0.906 21 G HN 1.303 nan 8.290 nan 0.000 0.521 22 E N -0.112 120.077 120.200 -0.019 0.000 2.479 22 E HA 0.223 4.549 4.350 -0.040 0.000 0.193 22 E C 1.044 177.620 176.600 -0.040 0.000 1.049 22 E CA 0.947 57.328 56.400 -0.031 0.000 0.870 22 E CB -0.235 29.447 29.700 -0.030 0.000 0.944 22 E HN 1.223 nan 8.360 nan 0.000 0.492 23 N N 1.076 119.758 118.700 -0.029 0.000 2.419 23 N HA 0.311 5.027 4.740 -0.040 0.000 0.264 23 N C -0.766 174.730 175.510 -0.024 0.000 1.031 23 N CA 0.045 53.078 53.050 -0.029 0.000 0.951 23 N CB 1.144 39.618 38.487 -0.020 0.000 1.101 23 N HN 0.298 nan 8.380 nan 0.000 0.488 24 E N 0.703 120.886 120.200 -0.028 0.000 4.697 24 E HA -0.020 4.306 4.350 -0.040 0.000 0.367 24 E C -1.746 174.838 176.600 -0.027 0.000 1.108 24 E CA -0.389 55.999 56.400 -0.021 0.000 1.286 24 E CB 0.356 30.047 29.700 -0.014 0.000 1.015 24 E HN 0.626 nan 8.360 nan 0.000 0.566 25 K N 3.181 123.570 120.400 -0.017 0.000 2.483 25 K HA 0.478 4.773 4.320 -0.040 0.000 0.256 25 K C -0.800 175.804 176.600 0.007 0.000 0.961 25 K CA -0.646 55.634 56.287 -0.012 0.000 0.873 25 K CB 1.876 34.370 32.500 -0.010 0.000 1.107 25 K HN 0.330 nan 8.250 nan 0.000 0.432 26 E N 3.643 123.853 120.200 0.016 0.000 2.388 26 E HA 0.297 4.623 4.350 -0.040 0.000 0.289 26 E C -1.527 175.096 176.600 0.038 0.000 0.944 26 E CA -0.445 55.970 56.400 0.025 0.000 0.792 26 E CB 1.868 31.578 29.700 0.016 0.000 1.239 26 E HN 0.433 nan 8.360 nan 0.000 0.412 27 L N 1.627 122.877 121.223 0.044 0.000 2.341 27 L HA 0.555 4.871 4.340 -0.040 0.000 0.267 27 L C -0.036 176.859 176.870 0.042 0.000 1.009 27 L CA -0.778 54.096 54.840 0.056 0.000 0.819 27 L CB 2.163 44.264 42.059 0.071 0.000 1.323 27 L HN 0.401 nan 8.230 nan 0.000 0.425 28 E N 1.787 122.013 120.200 0.043 0.000 2.165 28 E HA 0.388 4.714 4.350 -0.040 0.000 0.266 28 E C -1.181 175.437 176.600 0.030 0.000 0.889 28 E CA -0.998 55.422 56.400 0.033 0.000 0.756 28 E CB 1.760 31.479 29.700 0.032 0.000 1.131 28 E HN 0.373 nan 8.360 nan 0.000 0.411 29 I N 5.746 126.330 120.570 0.022 0.000 2.598 29 I HA -0.057 4.089 4.170 -0.040 0.000 0.284 29 I C 1.107 177.234 176.117 0.016 0.000 1.140 29 I CA 0.846 62.156 61.300 0.017 0.000 1.420 29 I CB 0.496 38.502 38.000 0.011 0.000 1.387 29 I HN 0.576 nan 8.210 nan 0.000 0.553 30 I N 0.607 121.186 120.570 0.016 0.000 4.526 30 I HA 0.427 4.573 4.170 -0.040 0.000 0.330 30 I C 0.377 176.502 176.117 0.012 0.000 1.323 30 I CA 0.113 61.424 61.300 0.017 0.000 1.218 30 I CB 0.417 38.434 38.000 0.027 0.000 1.233 30 I HN 0.362 nan 8.210 nan 0.000 0.430 31 S N 0.644 116.347 115.700 0.005 0.000 2.541 31 S HA 0.575 5.021 4.470 -0.040 0.000 0.271 31 S C -1.113 173.480 174.600 -0.011 0.000 1.133 31 S CA -0.522 57.676 58.200 -0.003 0.000 0.876 31 S CB 2.392 65.590 63.200 -0.003 0.000 1.105 31 S HN 0.306 nan 8.310 nan 0.000 0.470 32 E N 2.035 122.224 120.200 -0.019 0.000 2.343 32 E HA 0.378 4.704 4.350 -0.040 0.000 0.288 32 E C -1.376 175.205 176.600 -0.032 0.000 0.907 32 E CA -0.351 56.035 56.400 -0.023 0.000 0.792 32 E CB 1.631 31.320 29.700 -0.019 0.000 1.275 32 E HN 0.694 nan 8.360 nan 0.000 0.402 33 I N -0.254 120.293 120.570 -0.038 0.000 2.693 33 I HA 0.592 4.738 4.170 -0.040 0.000 0.303 33 I C 0.227 176.311 176.117 -0.055 0.000 1.025 33 I CA -0.893 60.379 61.300 -0.046 0.000 1.086 33 I CB 1.689 39.661 38.000 -0.047 0.000 1.268 33 I HN 0.136 nan 8.210 nan 0.000 0.440 34 K N 2.594 122.948 120.400 -0.076 0.000 3.290 34 K HA 0.315 4.611 4.320 -0.040 0.000 0.271 34 K C 0.074 176.574 176.600 -0.167 0.000 1.071 34 K CA -0.394 55.827 56.287 -0.110 0.000 1.609 34 K CB -0.199 32.228 32.500 -0.121 0.000 2.191 34 K HN 0.688 nan 8.250 nan 0.000 0.698 35 N N 0.497 118.996 118.700 -0.335 0.000 2.441 35 N HA 0.176 4.892 4.740 -0.040 0.000 0.251 35 N C 0.557 175.798 175.510 -0.448 0.000 1.242 35 N CA 0.810 53.536 53.050 -0.540 0.000 0.898 35 N CB 0.681 38.395 38.487 -1.289 0.000 1.100 35 N HN 0.613 nan 8.380 nan 0.000 0.443 36 G N 0.264 109.057 108.800 -0.013 0.000 2.347 36 G HA2 0.141 4.077 3.960 -0.040 0.000 0.224 36 G HA3 0.141 4.077 3.960 -0.040 0.000 0.224 36 G C -1.846 173.311 174.900 0.428 0.000 1.318 36 G CA -0.798 44.473 45.100 0.285 0.000 1.016 36 G HN 0.391 nan 8.290 nan 0.000 0.469 37 L N 0.390 121.762 121.223 0.249 0.000 2.388 37 L HA 0.746 5.062 4.340 -0.040 0.000 0.264 37 L C -0.597 176.266 176.870 -0.010 0.000 0.998 37 L CA -0.868 54.051 54.840 0.132 0.000 0.817 37 L CB 2.477 44.624 42.059 0.147 0.000 1.338 37 L HN 0.658 nan 8.230 nan 0.000 0.414 38 I N 1.564 122.085 120.570 -0.082 0.000 2.362 38 I HA 0.411 4.557 4.170 -0.040 0.000 0.289 38 I C -1.044 174.863 176.117 -0.351 0.000 0.994 38 I CA -0.231 60.913 61.300 -0.259 0.000 1.158 38 I CB 0.953 38.761 38.000 -0.320 0.000 1.315 38 I HN 0.629 nan 8.210 nan 0.000 0.451 39 C N 7.602 126.682 119.300 -0.367 0.000 2.264 39 C HA 0.437 4.873 4.460 -0.040 0.000 0.322 39 C C -0.306 174.535 174.990 -0.248 0.000 1.210 39 C CA -0.678 58.220 59.018 -0.199 0.000 1.539 39 C CB -0.562 27.137 27.740 -0.069 0.000 2.167 39 C HN 0.535 nan 8.230 nan 0.000 0.463 40 F N 3.718 123.701 119.950 0.054 0.000 2.413 40 F HA 0.430 4.960 4.527 0.005 0.000 0.359 40 F C 0.221 176.070 175.800 0.083 0.000 1.122 40 F CA -0.488 57.543 58.000 0.052 0.000 1.160 40 F CB 0.439 39.447 39.000 0.014 0.000 1.146 40 F HN 0.355 nan 8.300 nan 0.000 0.514 41 L N 4.126 125.514 121.223 0.275 0.000 2.298 41 L HA 0.730 5.046 4.340 -0.040 0.000 0.284 41 L C -0.046 177.008 176.870 0.306 0.000 1.013 41 L CA -0.320 54.691 54.840 0.286 0.000 0.824 41 L CB 1.083 43.363 42.059 0.370 0.000 1.221 41 L HN 0.558 nan 8.230 nan 0.000 0.418 42 G N 6.135 115.107 108.800 0.287 0.000 2.370 42 G HA2 0.582 4.518 3.960 -0.040 0.000 0.317 42 G HA3 0.582 4.518 3.960 -0.040 0.000 0.317 42 G C -0.778 174.528 174.900 0.676 0.000 1.162 42 G CA -0.436 44.931 45.100 0.445 0.000 0.922 42 G HN 0.589 nan 8.290 nan 0.000 0.454 43 I N 2.715 123.644 120.570 0.600 0.000 2.321 43 I HA 0.212 4.358 4.170 -0.040 0.000 0.291 43 I C 0.391 176.558 176.117 0.084 0.000 0.998 43 I CA -0.836 60.704 61.300 0.400 0.000 1.227 43 I CB 1.282 39.505 38.000 0.371 0.000 1.368 43 I HN 0.461 nan 8.210 nan 0.000 0.466 44 H N 6.373 125.350 119.070 -0.155 0.000 2.511 44 H HA 0.147 4.677 4.556 -0.043 0.000 0.346 44 H C 0.844 176.024 175.328 -0.245 0.000 1.128 44 H CA -0.045 55.698 56.048 -0.508 0.000 1.342 44 H CB 1.466 31.093 29.762 -0.225 0.000 1.470 44 H HN 0.641 nan 8.280 nan 0.000 0.546 45 K N 2.740 122.734 120.400 -0.676 0.000 2.144 45 K HA -0.190 4.106 4.320 -0.040 0.000 0.209 45 K C 0.444 176.980 176.600 -0.107 0.000 1.047 45 K CA 1.928 57.996 56.287 -0.365 0.000 0.927 45 K CB 0.184 32.432 32.500 -0.421 0.000 0.716 45 K HN 0.547 nan 8.250 nan 0.000 0.454 46 N N 1.289 120.092 118.700 0.172 0.000 2.251 46 N HA 0.016 4.732 4.740 -0.040 0.000 0.217 46 N C -0.990 174.631 175.510 0.185 0.000 1.124 46 N CA 0.086 53.247 53.050 0.184 0.000 0.843 46 N CB 0.401 39.004 38.487 0.193 0.000 1.024 46 N HN 0.132 nan 8.380 nan 0.000 0.501 47 D N 1.425 121.897 120.400 0.120 0.000 2.417 47 D HA 0.020 4.636 4.640 -0.040 0.000 0.250 47 D C 0.985 177.274 176.300 -0.018 0.000 1.166 47 D CA 0.502 54.532 54.000 0.050 0.000 0.881 47 D CB 1.061 41.803 40.800 -0.097 0.000 1.164 47 D HN 0.239 nan 8.370 nan 0.000 0.467 48 T N -0.770 113.893 114.554 0.182 0.000 2.923 48 T HA 0.129 4.455 4.350 -0.040 0.000 0.281 48 T C 1.198 176.224 174.700 0.543 0.000 0.995 48 T CA -0.949 61.332 62.100 0.301 0.000 0.985 48 T CB 0.983 69.981 68.868 0.216 0.000 1.114 48 T HN 0.557 nan 8.240 nan 0.000 0.548 49 W N 0.656 122.158 121.300 0.336 0.000 2.538 49 W HA -0.083 4.555 4.660 -0.037 0.000 0.254 49 W C 1.209 177.821 176.519 0.156 0.000 1.249 49 W CA 0.686 58.173 57.345 0.237 0.000 1.253 49 W CB 0.135 29.660 29.460 0.109 0.000 1.130 49 W HN 0.771 nan 8.180 nan 0.000 0.618 50 E N 0.437 120.713 120.200 0.127 0.000 2.046 50 E HA -0.186 4.140 4.350 -0.040 0.000 0.190 50 E C 1.610 178.201 176.600 -0.015 0.000 0.982 50 E CA 1.286 57.696 56.400 0.017 0.000 0.800 50 E CB -0.755 28.988 29.700 0.070 0.000 0.756 50 E HN 0.401 nan 8.360 nan 0.000 0.449 51 D N 1.284 121.725 120.400 0.070 0.000 2.092 51 D HA -0.163 4.453 4.640 -0.040 0.000 0.193 51 D C 1.930 178.246 176.300 0.026 0.000 0.994 51 D CA 1.567 55.618 54.000 0.085 0.000 0.828 51 D CB -0.130 40.763 40.800 0.154 0.000 0.963 51 D HN 0.115 nan 8.370 nan 0.000 0.450 52 A N 1.482 124.276 122.820 -0.044 0.000 1.859 52 A HA -0.189 4.107 4.320 -0.040 0.000 0.217 52 A C 2.477 179.734 177.584 -0.545 0.000 1.198 52 A CA 1.243 53.082 52.037 -0.330 0.000 0.629 52 A CB -1.083 17.463 19.000 -0.757 0.000 0.830 52 A HN 0.193 nan 8.150 nan 0.000 0.446 53 L N -2.258 118.523 121.223 -0.737 0.000 2.129 53 L HA -0.239 4.077 4.340 -0.040 0.000 0.212 53 L C 2.575 179.281 176.870 -0.275 0.000 1.087 53 L CA 1.849 56.356 54.840 -0.555 0.000 0.757 53 L CB -0.519 41.249 42.059 -0.484 0.000 0.896 53 L HN 0.632 nan 8.230 nan 0.000 0.434 54 Y N 0.274 120.421 120.300 -0.255 0.000 2.163 54 Y HA -0.249 4.275 4.550 -0.044 0.000 0.288 54 Y C 2.471 178.279 175.900 -0.152 0.000 1.136 54 Y CA 1.365 59.368 58.100 -0.160 0.000 1.147 54 Y CB 0.071 38.468 38.460 -0.105 0.000 0.987 54 Y HN -0.048 nan 8.280 nan 0.000 0.509 55 I N 0.484 121.017 120.570 -0.062 0.000 2.118 55 I HA -0.353 3.793 4.170 -0.040 0.000 0.241 55 I C 2.455 178.452 176.117 -0.201 0.000 1.070 55 I CA 1.756 62.997 61.300 -0.098 0.000 1.327 55 I CB -1.438 36.556 38.000 -0.009 0.000 1.034 55 I HN 0.321 nan 8.210 nan 0.000 0.405 56 I N 0.167 120.504 120.570 -0.389 0.000 2.163 56 I HA -0.324 3.822 4.170 -0.040 0.000 0.243 56 I C 2.841 178.768 176.117 -0.318 0.000 1.085 56 I CA 1.342 62.265 61.300 -0.628 0.000 1.347 56 I CB -0.443 37.000 38.000 -0.928 0.000 1.044 56 I HN 0.182 nan 8.210 nan 0.000 0.408 57 R N 0.964 121.281 120.500 -0.305 0.000 2.096 57 R HA -0.209 4.107 4.340 -0.040 0.000 0.240 57 R C 2.335 178.503 176.300 -0.219 0.000 1.139 57 R CA 1.557 57.510 56.100 -0.245 0.000 0.952 57 R CB 0.012 30.143 30.300 -0.282 0.000 0.854 57 R HN 0.131 nan 8.270 nan 0.000 0.436 58 K N 0.058 120.281 120.400 -0.295 0.000 2.025 58 K HA -0.100 4.196 4.320 -0.040 0.000 0.207 58 K C 2.217 178.775 176.600 -0.069 0.000 1.049 58 K CA 1.338 57.489 56.287 -0.228 0.000 0.933 58 K CB -0.770 31.539 32.500 -0.318 0.000 0.714 58 K HN 0.308 nan 8.250 nan 0.000 0.438 59 C N 1.147 120.453 119.300 0.010 0.000 2.413 59 C HA -0.081 4.355 4.460 -0.040 0.000 0.276 59 C C 2.852 177.917 174.990 0.124 0.000 1.236 59 C CA 0.605 59.702 59.018 0.131 0.000 1.735 59 C CB -1.021 26.917 27.740 0.329 0.000 2.031 59 C HN 0.371 nan 8.230 nan 0.000 0.474 60 L N 0.636 121.915 121.223 0.093 0.000 2.156 60 L HA -0.070 4.246 4.340 -0.040 0.000 0.208 60 L C 2.109 178.949 176.870 -0.050 0.000 1.095 60 L CA 1.331 56.173 54.840 0.003 0.000 0.770 60 L CB -0.481 41.565 42.059 -0.022 0.000 0.914 60 L HN 0.523 nan 8.230 nan 0.000 0.439 61 N N -0.802 117.875 118.700 -0.039 0.000 2.273 61 N HA 0.159 4.875 4.740 -0.040 0.000 0.192 61 N C 0.488 176.002 175.510 0.006 0.000 1.132 61 N CA -0.082 52.946 53.050 -0.037 0.000 0.887 61 N CB 0.822 39.271 38.487 -0.063 0.000 1.048 61 N HN 0.179 nan 8.380 nan 0.000 0.490 62 L N 2.433 123.665 121.223 0.015 0.000 2.601 62 L HA -0.003 4.313 4.340 -0.040 0.000 0.277 62 L C 0.509 177.458 176.870 0.132 0.000 1.219 62 L CA 0.386 55.254 54.840 0.047 0.000 0.915 62 L CB 0.217 42.294 42.059 0.030 0.000 1.160 62 L HN -0.145 nan 8.230 nan 0.000 0.494 63 R N 5.256 125.847 120.500 0.153 0.000 2.419 63 R HA 0.194 4.510 4.340 -0.040 0.000 0.305 63 R C 0.373 176.875 176.300 0.336 0.000 1.242 63 R CA -0.064 56.176 56.100 0.232 0.000 1.105 63 R CB 0.203 30.614 30.300 0.185 0.000 1.116 63 R HN 0.616 nan 8.270 nan 0.000 0.523 64 L N 1.056 122.452 121.223 0.289 0.000 2.693 64 L HA 0.298 4.614 4.340 -0.040 0.000 0.235 64 L C 0.109 176.803 176.870 -0.294 0.000 1.127 64 L CA -0.220 54.658 54.840 0.062 0.000 0.914 64 L CB 0.252 42.177 42.059 -0.223 0.000 1.193 64 L HN 0.430 nan 8.230 nan 0.000 0.502 65 W N 0.363 121.646 121.300 -0.030 0.000 2.689 65 W HA 0.333 4.978 4.660 -0.025 0.000 0.340 65 W C -0.117 176.304 176.519 -0.163 0.000 1.060 65 W CA -0.926 56.357 57.345 -0.103 0.000 1.218 65 W CB 1.412 30.851 29.460 -0.035 0.000 1.410 65 W HN -0.123 nan 8.180 nan 0.000 0.528 66 N N 1.975 120.683 118.700 0.013 0.000 2.416 66 N HA -0.058 4.658 4.740 -0.040 0.000 0.246 66 N C -0.263 175.263 175.510 0.027 0.000 1.260 66 N CA 0.533 53.555 53.050 -0.046 0.000 0.897 66 N CB 0.411 38.858 38.487 -0.067 0.000 1.110 66 N HN 0.306 nan 8.380 nan 0.000 0.439 67 N N 1.737 120.436 118.700 -0.002 0.000 2.569 67 N HA 0.109 4.825 4.740 -0.040 0.000 0.254 67 N C -0.895 174.609 175.510 -0.009 0.000 1.004 67 N CA -0.430 52.619 53.050 -0.003 0.000 0.904 67 N CB 0.434 38.919 38.487 -0.004 0.000 1.165 67 N HN 0.383 nan 8.380 nan 0.000 0.513 68 D N 1.570 121.965 120.400 -0.008 0.000 3.996 68 D HA -0.330 4.286 4.640 -0.040 0.000 0.140 68 D C 0.958 177.247 176.300 -0.018 0.000 0.829 68 D CA 1.862 55.857 54.000 -0.009 0.000 1.111 68 D CB -0.796 40.000 40.800 -0.007 0.000 0.516 68 D HN 0.811 nan 8.370 nan 0.000 0.517 69 N N 1.608 120.298 118.700 -0.016 0.000 2.416 69 N HA -0.091 4.625 4.740 -0.040 0.000 0.177 69 N C 0.166 175.658 175.510 -0.029 0.000 1.036 69 N CA 0.656 53.693 53.050 -0.022 0.000 0.901 69 N CB -0.087 38.394 38.487 -0.010 0.000 0.976 69 N HN 0.379 nan 8.380 nan 0.000 0.444 70 K N 2.432 122.820 120.400 -0.021 0.000 2.351 70 K HA 0.045 4.341 4.320 -0.040 0.000 0.287 70 K C 0.201 176.769 176.600 -0.054 0.000 1.068 70 K CA 0.156 56.435 56.287 -0.014 0.000 0.998 70 K CB 0.241 32.744 32.500 0.004 0.000 0.968 70 K HN 0.341 nan 8.250 nan 0.000 0.464 71 T N -0.792 113.712 114.554 -0.083 0.000 2.882 71 T HA 0.127 4.453 4.350 -0.040 0.000 0.287 71 T C 0.067 174.675 174.700 -0.152 0.000 1.014 71 T CA -0.746 61.177 62.100 -0.295 0.000 1.049 71 T CB 0.163 68.786 68.868 -0.408 0.000 1.001 71 T HN 0.744 nan 8.240 nan 0.000 0.525 72 W N 0.056 121.370 121.300 0.022 0.000 6.351 72 W HA -0.170 4.458 4.660 -0.053 0.000 0.403 72 W C 0.432 176.974 176.519 0.038 0.000 1.540 72 W CA 0.694 58.052 57.345 0.021 0.000 1.055 72 W CB -2.047 27.415 29.460 0.003 0.000 2.721 72 W HN 0.953 nan 8.180 nan 0.000 1.542 73 D N -0.158 120.333 120.400 0.150 0.000 2.716 73 D HA 0.030 4.646 4.640 -0.040 0.000 0.273 73 D C 0.965 177.328 176.300 0.104 0.000 1.024 73 D CA 0.853 54.919 54.000 0.109 0.000 0.944 73 D CB 0.373 41.206 40.800 0.055 0.000 1.186 73 D HN -0.229 nan 8.370 nan 0.000 0.485 74 K N 1.367 121.850 120.400 0.137 0.000 2.164 74 K HA 0.347 4.643 4.320 -0.040 0.000 0.258 74 K C -0.345 176.392 176.600 0.228 0.000 0.951 74 K CA -0.674 55.675 56.287 0.103 0.000 0.844 74 K CB 1.558 34.060 32.500 0.003 0.000 1.099 74 K HN 0.227 nan 8.250 nan 0.000 0.435 75 N N -0.754 118.010 118.700 0.107 0.000 2.491 75 N HA 0.104 4.820 4.740 -0.040 0.000 0.279 75 N C 0.834 176.332 175.510 -0.020 0.000 1.236 75 N CA -0.771 52.375 53.050 0.160 0.000 0.982 75 N CB 0.130 38.646 38.487 0.049 0.000 1.194 75 N HN 0.112 nan 8.380 nan 0.000 0.582 76 V N -0.217 119.723 119.914 0.043 0.000 2.515 76 V HA -0.166 3.930 4.120 -0.040 0.000 0.250 76 V C 1.850 177.763 176.094 -0.302 0.000 1.058 76 V CA 1.780 63.992 62.300 -0.146 0.000 1.064 76 V CB -0.701 31.206 31.823 0.141 0.000 0.675 76 V HN 0.653 nan 8.190 nan 0.000 0.461 77 K N -0.571 119.602 120.400 -0.378 0.000 2.062 77 K HA -0.121 4.175 4.320 -0.040 0.000 0.205 77 K C 1.830 178.287 176.600 -0.239 0.000 1.051 77 K CA 1.488 57.503 56.287 -0.454 0.000 0.941 77 K CB -0.358 31.832 32.500 -0.516 0.000 0.719 77 K HN 0.446 nan 8.250 nan 0.000 0.440 78 D N 1.258 121.518 120.400 -0.233 0.000 2.158 78 D HA -0.171 4.445 4.640 -0.040 0.000 0.197 78 D C 1.609 177.736 176.300 -0.288 0.000 0.995 78 D CA 1.213 55.090 54.000 -0.206 0.000 0.846 78 D CB -0.079 40.616 40.800 -0.176 0.000 0.941 78 D HN 0.178 nan 8.370 nan 0.000 0.456 79 L N -0.227 120.700 121.223 -0.493 0.000 2.607 79 L HA 0.146 4.462 4.340 -0.040 0.000 0.228 79 L C 0.455 176.980 176.870 -0.574 0.000 1.123 79 L CA -0.112 54.261 54.840 -0.777 0.000 0.890 79 L CB -0.162 40.901 42.059 -1.659 0.000 1.103 79 L HN 0.010 nan 8.230 nan 0.000 0.468 80 N N 0.076 118.635 118.700 -0.235 0.000 2.735 80 N HA -0.220 4.496 4.740 -0.040 0.000 0.248 80 N C -0.626 174.999 175.510 0.192 0.000 1.083 80 N CA 0.498 53.567 53.050 0.032 0.000 0.703 80 N CB -0.470 38.029 38.487 0.021 0.000 1.005 80 N HN 0.205 nan 8.380 nan 0.000 0.550 81 Y N 0.800 121.081 120.300 -0.031 0.000 2.496 81 Y HA 0.432 4.957 4.550 -0.042 0.000 0.325 81 Y C 1.141 177.093 175.900 0.086 0.000 1.271 81 Y CA -0.657 57.404 58.100 -0.066 0.000 1.368 81 Y CB 0.623 38.913 38.460 -0.283 0.000 1.415 81 Y HN -0.002 nan 8.280 nan 0.000 0.527 82 E N 0.323 120.641 120.200 0.197 0.000 2.235 82 E HA 0.592 4.918 4.350 -0.040 0.000 0.265 82 E C -1.565 175.099 176.600 0.107 0.000 0.940 82 E CA -0.821 55.650 56.400 0.118 0.000 0.819 82 E CB 1.886 31.594 29.700 0.013 0.000 1.206 82 E HN 0.225 nan 8.360 nan 0.000 0.409 83 L N 1.746 122.994 121.223 0.041 0.000 2.362 83 L HA 0.452 4.768 4.340 -0.040 0.000 0.271 83 L C -1.222 175.571 176.870 -0.128 0.000 1.002 83 L CA -0.762 54.046 54.840 -0.053 0.000 0.818 83 L CB 1.357 43.327 42.059 -0.148 0.000 1.298 83 L HN 0.343 nan 8.230 nan 0.000 0.420 84 L N 4.359 125.492 121.223 -0.151 0.000 2.342 84 L HA 0.626 4.942 4.340 -0.040 0.000 0.276 84 L C -1.153 175.594 176.870 -0.205 0.000 0.997 84 L CA -0.210 54.537 54.840 -0.155 0.000 0.838 84 L CB 0.853 42.835 42.059 -0.127 0.000 1.224 84 L HN 0.289 nan 8.230 nan 0.000 0.416 85 I N 6.193 126.660 120.570 -0.171 0.000 2.331 85 I HA 0.501 4.647 4.170 -0.040 0.000 0.292 85 I C -0.305 175.860 176.117 0.080 0.000 0.998 85 I CA -0.633 60.604 61.300 -0.104 0.000 1.267 85 I CB 1.484 39.389 38.000 -0.159 0.000 1.386 85 I HN 0.305 nan 8.210 nan 0.000 0.476 86 V N 4.420 124.373 119.914 0.066 0.000 2.623 86 V HA 0.284 4.380 4.120 -0.040 0.000 0.304 86 V C 0.247 176.432 176.094 0.153 0.000 1.054 86 V CA -0.731 61.618 62.300 0.082 0.000 0.882 86 V CB 1.928 33.719 31.823 -0.053 0.000 1.002 86 V HN 0.831 nan 8.190 nan 0.000 0.424 87 S N 3.071 118.782 115.700 0.018 0.000 2.531 87 S HA 0.370 4.816 4.470 -0.040 0.000 0.279 87 S C -0.255 174.328 174.600 -0.028 0.000 1.305 87 S CA -0.023 58.139 58.200 -0.065 0.000 1.058 87 S CB 0.595 63.459 63.200 -0.561 0.000 0.899 87 S HN 0.768 nan 8.310 nan 0.000 0.493 88 Q N 4.125 123.968 119.800 0.072 0.000 3.021 88 Q HA 0.314 4.630 4.340 -0.040 0.000 0.234 88 Q C 0.097 176.106 176.000 0.014 0.000 0.930 88 Q CA -0.490 55.303 55.803 -0.016 0.000 0.714 88 Q CB 0.084 28.862 28.738 0.066 0.000 1.325 88 Q HN 0.777 nan 8.270 nan 0.000 0.473 89 F N 0.204 120.155 119.950 0.001 0.000 2.451 89 F HA 0.013 4.529 4.527 -0.019 0.000 0.299 89 F C 1.604 177.500 175.800 0.160 0.000 1.101 89 F CA 1.189 59.242 58.000 0.088 0.000 1.436 89 F CB -0.707 38.248 39.000 -0.074 0.000 1.074 89 F HN 0.414 nan 8.300 nan 0.000 0.553 90 T N -1.054 113.177 114.554 -0.538 0.000 2.962 90 T HA -0.086 4.240 4.350 -0.040 0.000 0.270 90 T C 1.808 176.573 174.700 0.109 0.000 1.088 90 T CA 1.133 63.142 62.100 -0.153 0.000 1.127 90 T CB -0.985 67.672 68.868 -0.352 0.000 0.883 90 T HN 0.517 nan 8.240 nan 0.000 0.493 91 L N -0.832 120.389 121.223 -0.003 0.000 2.351 91 L HA 0.016 4.332 4.340 -0.040 0.000 0.220 91 L C 1.380 178.124 176.870 -0.211 0.000 1.127 91 L CA 1.219 55.984 54.840 -0.125 0.000 0.786 91 L CB -0.555 41.371 42.059 -0.222 0.000 0.914 91 L HN 0.286 nan 8.230 nan 0.000 0.443 92 F N -0.518 119.567 119.950 0.225 0.000 2.647 92 F HA 0.257 4.774 4.527 -0.018 0.000 0.300 92 F C 1.578 177.477 175.800 0.166 0.000 1.106 92 F CA -0.621 57.511 58.000 0.220 0.000 1.313 92 F CB -0.069 39.086 39.000 0.259 0.000 1.007 92 F HN -0.142 nan 8.300 nan 0.000 0.536 93 G N 1.468 110.418 108.800 0.250 0.000 2.389 93 G HA2 -0.071 3.865 3.960 -0.040 0.000 0.287 93 G HA3 -0.071 3.865 3.960 -0.040 0.000 0.287 93 G C 0.005 174.782 174.900 -0.205 0.000 1.126 93 G CA -0.338 44.635 45.100 -0.211 0.000 1.073 93 G HN 0.102 nan 8.290 nan 0.000 0.429 94 N N 1.742 120.292 118.700 -0.249 0.000 2.452 94 N HA 0.050 4.766 4.740 -0.040 0.000 0.266 94 N C 1.249 176.658 175.510 -0.168 0.000 1.175 94 N CA 0.483 53.448 53.050 -0.142 0.000 0.945 94 N CB 1.062 39.491 38.487 -0.097 0.000 1.063 94 N HN 0.471 nan 8.380 nan 0.000 0.472 95 T N 0.071 114.562 114.554 -0.104 0.000 3.043 95 T HA 0.198 4.524 4.350 -0.040 0.000 0.272 95 T C 1.343 176.008 174.700 -0.059 0.000 0.990 95 T CA -0.205 61.839 62.100 -0.092 0.000 0.897 95 T CB 0.314 69.131 68.868 -0.085 0.000 1.111 95 T HN 0.346 nan 8.240 nan 0.000 0.529 96 K N 1.878 122.251 120.400 -0.044 0.000 2.009 96 K HA 0.024 4.320 4.320 -0.040 0.000 0.210 96 K C 1.295 177.881 176.600 -0.023 0.000 1.049 96 K CA 1.689 57.961 56.287 -0.026 0.000 0.929 96 K CB -0.217 32.277 32.500 -0.010 0.000 0.714 96 K HN 0.516 nan 8.250 nan 0.000 0.440 97 K N 1.627 122.013 120.400 -0.022 0.000 2.316 97 K HA 0.461 4.757 4.320 -0.040 0.000 0.267 97 K C 0.116 176.702 176.600 -0.024 0.000 1.025 97 K CA 0.048 56.325 56.287 -0.016 0.000 0.896 97 K CB 0.434 32.932 32.500 -0.004 0.000 1.124 97 K HN 0.470 nan 8.250 nan 0.000 0.451 98 G N 1.431 110.218 108.800 -0.021 0.000 2.796 98 G HA2 -0.225 3.711 3.960 -0.040 0.000 0.571 98 G HA3 -0.225 3.711 3.960 -0.040 0.000 0.571 98 G C 0.362 175.243 174.900 -0.031 0.000 1.370 98 G CA 0.071 45.158 45.100 -0.022 0.000 0.856 98 G HN 0.833 nan 8.290 nan 0.000 0.538 99 N N -0.329 118.355 118.700 -0.025 0.000 2.236 99 N HA 0.141 4.857 4.740 -0.040 0.000 0.196 99 N C 0.557 176.049 175.510 -0.028 0.000 1.114 99 N CA 0.237 53.271 53.050 -0.027 0.000 0.859 99 N CB 0.541 39.017 38.487 -0.017 0.000 0.982 99 N HN 0.476 nan 8.380 nan 0.000 0.493 100 K N 2.454 122.835 120.400 -0.032 0.000 2.292 100 K HA 0.250 4.546 4.320 -0.040 0.000 0.270 100 K C -2.513 174.035 176.600 -0.088 0.000 1.062 100 K CA -1.975 54.293 56.287 -0.030 0.000 0.916 100 K CB 0.856 33.352 32.500 -0.007 0.000 1.166 100 K HN -0.053 nan 8.250 nan 0.000 0.458 101 P HA 0.131 nan 4.420 nan 0.000 0.275 101 P C -1.397 175.561 177.300 -0.570 0.000 1.228 101 P CA -0.340 62.552 63.100 -0.346 0.000 0.786 101 P CB 1.019 32.498 31.700 -0.369 0.000 0.927 102 D N -0.037 119.938 120.400 -0.708 0.000 2.527 102 D HA 0.455 5.071 4.640 -0.040 0.000 0.233 102 D C -1.073 174.679 176.300 -0.914 0.000 1.063 102 D CA -0.753 52.795 54.000 -0.754 0.000 0.880 102 D CB 0.772 41.254 40.800 -0.531 0.000 1.457 102 D HN 0.185 nan 8.370 nan 0.000 0.475 103 F N 0.386 120.176 119.950 -0.266 0.000 2.739 103 F HA 0.250 4.747 4.527 -0.050 0.000 0.345 103 F C 1.068 176.838 175.800 -0.049 0.000 1.373 103 F CA -0.723 57.254 58.000 -0.038 0.000 1.160 103 F CB 0.323 39.437 39.000 0.190 0.000 1.137 103 F HN 0.361 nan 8.300 nan 0.000 0.524 104 H N -0.019 119.138 119.070 0.145 0.000 2.491 104 H HA 0.037 4.571 4.556 -0.037 0.000 0.290 104 H C 2.037 177.352 175.328 -0.021 0.000 1.050 104 H CA 1.102 57.185 56.048 0.058 0.000 1.309 104 H CB 0.261 30.041 29.762 0.031 0.000 1.392 104 H HN 0.457 nan 8.280 nan 0.000 0.554 105 L N 0.272 121.535 121.223 0.066 0.000 2.492 105 L HA 0.176 4.492 4.340 -0.040 0.000 0.223 105 L C 1.130 177.628 176.870 -0.620 0.000 1.132 105 L CA -0.138 54.583 54.840 -0.197 0.000 0.850 105 L CB -0.071 42.023 42.059 0.057 0.000 0.966 105 L HN 0.070 nan 8.230 nan 0.000 0.454 106 A N 0.972 123.576 122.820 -0.360 0.000 2.440 106 A HA 0.135 4.430 4.320 -0.040 0.000 0.251 106 A C 0.344 177.776 177.584 -0.253 0.000 1.089 106 A CA -0.165 51.640 52.037 -0.387 0.000 0.779 106 A CB 0.183 19.221 19.000 0.064 0.000 1.022 106 A HN 0.144 nan 8.150 nan 0.000 0.492 107 K N 1.410 121.666 120.400 -0.240 0.000 2.469 107 K HA -0.019 4.277 4.320 -0.040 0.000 0.274 107 K C 0.432 177.011 176.600 -0.036 0.000 0.983 107 K CA -0.056 56.152 56.287 -0.131 0.000 0.974 107 K CB 0.404 32.845 32.500 -0.099 0.000 0.913 107 K HN 0.789 nan 8.250 nan 0.000 0.493 108 E N 4.591 124.774 120.200 -0.028 0.000 2.376 108 E HA -0.010 4.316 4.350 -0.040 0.000 0.266 108 E C -1.928 174.702 176.600 0.050 0.000 1.009 108 E CA -1.647 54.752 56.400 -0.003 0.000 0.902 108 E CB 0.968 30.663 29.700 -0.009 0.000 0.972 108 E HN 0.393 nan 8.360 nan 0.000 0.439 109 P HA -0.227 nan 4.420 nan 0.000 0.220 109 P C 0.557 177.950 177.300 0.154 0.000 1.155 109 P CA 1.540 64.736 63.100 0.159 0.000 0.880 109 P CB 0.268 32.016 31.700 0.080 0.000 0.790 110 N N -0.791 117.949 118.700 0.066 0.000 2.250 110 N HA -0.093 4.623 4.740 -0.040 0.000 0.181 110 N C 1.619 177.141 175.510 0.019 0.000 1.017 110 N CA 1.109 54.174 53.050 0.024 0.000 0.866 110 N CB -0.577 37.919 38.487 0.016 0.000 0.985 110 N HN 0.372 nan 8.380 nan 0.000 0.429 111 E N 1.087 121.313 120.200 0.044 0.000 2.107 111 E HA 0.055 4.381 4.350 -0.040 0.000 0.191 111 E C 1.999 178.675 176.600 0.127 0.000 0.982 111 E CA 0.814 57.253 56.400 0.066 0.000 0.809 111 E CB -0.079 29.645 29.700 0.040 0.000 0.756 111 E HN 0.300 nan 8.360 nan 0.000 0.459 112 A N 1.648 124.557 122.820 0.148 0.000 1.892 112 A HA -0.216 4.080 4.320 -0.040 0.000 0.218 112 A C 2.207 179.914 177.584 0.204 0.000 1.188 112 A CA 1.353 53.559 52.037 0.282 0.000 0.631 112 A CB -0.679 18.570 19.000 0.416 0.000 0.822 112 A HN 0.248 nan 8.150 nan 0.000 0.447 113 L N 0.330 121.439 121.223 -0.190 0.000 1.989 113 L HA -0.183 4.133 4.340 -0.040 0.000 0.211 113 L C 2.346 179.130 176.870 -0.145 0.000 1.071 113 L CA 2.566 57.021 54.840 -0.642 0.000 0.749 113 L CB -0.713 40.933 42.059 -0.688 0.000 0.890 113 L HN 0.593 nan 8.230 nan 0.000 0.431 114 I N -2.641 117.920 120.570 -0.015 0.000 2.315 114 I HA -0.195 3.951 4.170 -0.040 0.000 0.248 114 I C 2.290 178.484 176.117 0.128 0.000 1.117 114 I CA 1.543 62.867 61.300 0.040 0.000 1.404 114 I CB -0.893 37.126 38.000 0.031 0.000 1.071 114 I HN 0.207 nan 8.210 nan 0.000 0.419 115 F N 0.590 120.598 119.950 0.097 0.000 2.075 115 F HA -0.196 4.304 4.527 -0.044 0.000 0.297 115 F C 2.465 178.430 175.800 0.276 0.000 1.113 115 F CA 2.103 60.222 58.000 0.198 0.000 1.218 115 F CB -0.751 38.384 39.000 0.225 0.000 0.984 115 F HN 0.203 nan 8.300 nan 0.000 0.472 116 Y N 1.389 121.865 120.300 0.293 0.000 2.114 116 Y HA -0.337 4.186 4.550 -0.046 0.000 0.282 116 Y C 2.325 178.311 175.900 0.143 0.000 1.165 116 Y CA 2.347 60.600 58.100 0.255 0.000 1.148 116 Y CB -0.838 37.815 38.460 0.322 0.000 0.972 116 Y HN 0.050 nan 8.280 nan 0.000 0.504 117 N N 0.316 119.075 118.700 0.100 0.000 2.188 117 N HA -0.136 4.580 4.740 -0.040 0.000 0.184 117 N C 1.756 177.240 175.510 -0.044 0.000 1.018 117 N CA 1.319 54.368 53.050 -0.002 0.000 0.858 117 N CB -0.324 38.185 38.487 0.036 0.000 0.989 117 N HN 0.403 nan 8.380 nan 0.000 0.426 118 K N 0.730 121.098 120.400 -0.053 0.000 2.032 118 K HA -0.050 4.246 4.320 -0.040 0.000 0.209 118 K C 2.023 178.673 176.600 0.083 0.000 1.048 118 K CA 0.974 57.204 56.287 -0.095 0.000 0.927 118 K CB -0.175 32.142 32.500 -0.306 0.000 0.712 118 K HN 0.134 nan 8.250 nan 0.000 0.441 119 I N 1.059 121.674 120.570 0.076 0.000 2.163 119 I HA -0.315 3.831 4.170 -0.040 0.000 0.243 119 I C 2.009 178.164 176.117 0.063 0.000 1.085 119 I CA 0.918 62.234 61.300 0.027 0.000 1.347 119 I CB -0.322 37.638 38.000 -0.068 0.000 1.044 119 I HN 0.156 nan 8.210 nan 0.000 0.408 120 I N 0.539 121.098 120.570 -0.019 0.000 2.286 120 I HA -0.270 3.876 4.170 -0.040 0.000 0.248 120 I C 2.152 178.329 176.117 0.099 0.000 1.115 120 I CA 1.598 62.927 61.300 0.048 0.000 1.392 120 I CB -1.458 36.477 38.000 -0.108 0.000 1.065 120 I HN 0.261 nan 8.210 nan 0.000 0.418 121 D N 0.659 121.090 120.400 0.052 0.000 2.104 121 D HA -0.220 4.396 4.640 -0.040 0.000 0.194 121 D C 2.141 178.492 176.300 0.085 0.000 0.994 121 D CA 1.286 55.316 54.000 0.049 0.000 0.830 121 D CB -0.103 40.702 40.800 0.008 0.000 0.959 121 D HN 0.287 nan 8.370 nan 0.000 0.452 122 E N -0.195 120.070 120.200 0.110 0.000 2.072 122 E HA -0.127 4.199 4.350 -0.040 0.000 0.191 122 E C 1.910 178.542 176.600 0.052 0.000 0.985 122 E CA 0.640 57.096 56.400 0.094 0.000 0.801 122 E CB -0.427 29.367 29.700 0.156 0.000 0.750 122 E HN 0.145 nan 8.360 nan 0.000 0.452 123 F N 1.069 121.036 119.950 0.028 0.000 2.091 123 F HA -0.204 4.298 4.527 -0.042 0.000 0.299 123 F C 2.194 178.033 175.800 0.065 0.000 1.103 123 F CA 1.721 59.742 58.000 0.035 0.000 1.228 123 F CB -0.301 38.706 39.000 0.012 0.000 0.984 123 F HN 0.019 nan 8.300 nan 0.000 0.477 124 K N -0.182 120.361 120.400 0.239 0.000 2.097 124 K HA -0.171 4.125 4.320 -0.040 0.000 0.206 124 K C 2.050 178.711 176.600 0.102 0.000 1.049 124 K CA 1.360 57.721 56.287 0.124 0.000 0.933 124 K CB -0.157 32.383 32.500 0.065 0.000 0.717 124 K HN 0.168 nan 8.250 nan 0.000 0.442 125 K N 0.683 121.139 120.400 0.095 0.000 2.057 125 K HA -0.129 4.167 4.320 -0.040 0.000 0.206 125 K C 2.038 178.691 176.600 0.088 0.000 1.050 125 K CA 1.244 57.575 56.287 0.073 0.000 0.935 125 K CB 0.089 32.624 32.500 0.059 0.000 0.715 125 K HN 0.178 nan 8.250 nan 0.000 0.439 126 Q N -1.221 118.641 119.800 0.103 0.000 2.435 126 Q HA -0.105 4.211 4.340 -0.040 0.000 0.207 126 Q C 0.624 176.736 176.000 0.187 0.000 0.956 126 Q CA 0.820 56.682 55.803 0.099 0.000 0.917 126 Q CB 0.298 29.059 28.738 0.038 0.000 0.997 126 Q HN 0.295 nan 8.270 nan 0.000 0.497 127 Y N -0.673 119.661 120.300 0.058 0.000 2.722 127 Y HA 0.359 4.884 4.550 -0.042 0.000 0.110 127 Y C -0.835 175.087 175.900 0.037 0.000 0.912 127 Y CA -0.464 57.667 58.100 0.053 0.000 1.854 127 Y CB 0.668 39.180 38.460 0.086 0.000 1.185 127 Y HN -0.180 nan 8.280 nan 0.000 0.236 128 N N 0.907 119.535 118.700 -0.120 0.000 2.431 128 N HA 0.097 4.813 4.740 -0.040 0.000 0.275 128 N C -0.675 174.710 175.510 -0.209 0.000 1.091 128 N CA 0.293 53.189 53.050 -0.257 0.000 0.922 128 N CB 1.854 40.031 38.487 -0.517 0.000 1.666 128 N HN 0.477 nan 8.380 nan 0.000 0.484 129 D N 2.141 122.475 120.400 -0.110 0.000 2.158 129 D HA -0.205 4.411 4.640 -0.040 0.000 0.197 129 D C 0.955 177.192 176.300 -0.104 0.000 0.995 129 D CA 1.673 55.628 54.000 -0.075 0.000 0.846 129 D CB 0.195 40.968 40.800 -0.046 0.000 0.941 129 D HN 0.625 nan 8.370 nan 0.000 0.456 130 D N -1.516 118.799 120.400 -0.142 0.000 2.347 130 D HA -0.034 4.582 4.640 -0.040 0.000 0.215 130 D C 1.198 177.404 176.300 -0.156 0.000 0.976 130 D CA 0.682 54.605 54.000 -0.129 0.000 0.884 130 D CB 0.222 40.951 40.800 -0.119 0.000 0.915 130 D HN 0.038 nan 8.370 nan 0.000 0.526 131 K N -0.243 120.014 120.400 -0.238 0.000 2.373 131 K HA 0.161 4.457 4.320 -0.040 0.000 0.200 131 K C -0.145 176.377 176.600 -0.131 0.000 1.054 131 K CA -0.088 56.058 56.287 -0.235 0.000 1.065 131 K CB 1.535 33.697 32.500 -0.563 0.000 0.886 131 K HN 0.175 nan 8.250 nan 0.000 0.546 132 I N 2.415 122.912 120.570 -0.120 0.000 2.330 132 I HA 0.259 4.405 4.170 -0.040 0.000 0.286 132 I C -0.122 175.944 176.117 -0.085 0.000 1.025 132 I CA -0.853 60.381 61.300 -0.109 0.000 1.197 132 I CB 0.756 38.707 38.000 -0.081 0.000 1.358 132 I HN -0.293 nan 8.210 nan 0.000 0.467 133 K N 6.504 126.853 120.400 -0.086 0.000 2.123 133 K HA 0.790 5.086 4.320 -0.040 0.000 0.248 133 K C -0.194 176.379 176.600 -0.045 0.000 0.969 133 K CA -0.467 55.789 56.287 -0.053 0.000 0.882 133 K CB 2.198 34.670 32.500 -0.047 0.000 1.080 133 K HN 0.658 nan 8.250 nan 0.000 0.441 134 I N -2.988 117.586 120.570 0.007 0.000 3.174 134 I HA 0.773 4.919 4.170 -0.040 0.000 0.313 134 I C 0.151 176.317 176.117 0.082 0.000 1.155 134 I CA -1.156 60.189 61.300 0.075 0.000 0.977 134 I CB 2.098 40.187 38.000 0.149 0.000 1.248 134 I HN 0.528 nan 8.210 nan 0.000 0.453 135 G N 1.074 109.949 108.800 0.124 0.000 2.641 135 G HA2 0.427 4.363 3.960 -0.040 0.000 0.239 135 G HA3 0.427 4.363 3.960 -0.040 0.000 0.239 135 G C -1.115 173.848 174.900 0.105 0.000 1.402 135 G CA -0.770 44.376 45.100 0.076 0.000 1.046 135 G HN 0.710 nan 8.290 nan 0.000 0.565 136 K N 0.221 120.664 120.400 0.071 0.000 2.404 136 K HA 0.289 4.585 4.320 -0.040 0.000 0.257 136 K C -0.849 175.805 176.600 0.089 0.000 1.026 136 K CA -0.658 55.689 56.287 0.099 0.000 0.951 136 K CB 0.555 33.102 32.500 0.078 0.000 1.203 136 K HN 0.297 nan 8.250 nan 0.000 0.446 137 F N 2.839 122.770 119.950 -0.033 0.000 2.604 137 F HA -0.048 4.458 4.527 -0.035 0.000 0.393 137 F C 1.410 177.189 175.800 -0.036 0.000 1.043 137 F CA 2.292 60.228 58.000 -0.106 0.000 1.227 137 F CB 0.437 39.361 39.000 -0.127 0.000 1.016 137 F HN 0.933 nan 8.300 nan 0.000 0.556 138 G N 3.679 112.240 108.800 -0.398 0.000 2.212 138 G HA2 -0.341 3.595 3.960 -0.040 0.000 0.266 138 G HA3 -0.341 3.595 3.960 -0.040 0.000 0.266 138 G C 0.149 175.038 174.900 -0.020 0.000 0.978 138 G CA 0.236 45.238 45.100 -0.164 0.000 0.632 138 G HN 0.718 nan 8.290 nan 0.000 0.537 139 N N -0.409 118.294 118.700 0.005 0.000 2.443 139 N HA 0.434 5.150 4.740 -0.040 0.000 0.295 139 N C -0.239 175.311 175.510 0.067 0.000 1.076 139 N CA -0.652 52.435 53.050 0.062 0.000 0.919 139 N CB 1.149 39.681 38.487 0.075 0.000 1.176 139 N HN 0.237 nan 8.380 nan 0.000 0.487 140 Y N 2.248 122.554 120.300 0.009 0.000 2.702 140 Y HA 0.017 4.548 4.550 -0.032 0.000 0.336 140 Y C -0.443 175.463 175.900 0.011 0.000 1.235 140 Y CA 0.637 58.742 58.100 0.008 0.000 1.492 140 Y CB 0.394 38.860 38.460 0.010 0.000 1.308 140 Y HN 0.405 nan 8.280 nan 0.000 0.589 141 M N 4.886 123.972 119.600 -0.857 0.000 2.484 141 M HA 0.219 4.675 4.480 -0.040 0.000 0.289 141 M C -1.472 174.430 176.300 -0.664 0.000 1.206 141 M CA -0.784 54.202 55.300 -0.524 0.000 0.892 141 M CB 2.292 34.751 32.600 -0.234 0.000 1.712 141 M HN 0.678 nan 8.290 nan 0.000 0.462 142 N N 2.285 120.824 118.700 -0.268 0.000 2.444 142 N HA 0.620 5.336 4.740 -0.040 0.000 0.262 142 N C -1.799 173.676 175.510 -0.059 0.000 0.974 142 N CA -0.320 52.658 53.050 -0.120 0.000 0.933 142 N CB 0.835 39.332 38.487 0.016 0.000 1.137 142 N HN 0.534 nan 8.380 nan 0.000 0.498 143 I N 1.770 122.316 120.570 -0.039 0.000 2.420 143 I HA 0.281 4.427 4.170 -0.040 0.000 0.282 143 I C -0.735 175.393 176.117 0.020 0.000 1.019 143 I CA -0.970 60.332 61.300 0.002 0.000 1.130 143 I CB 1.399 39.419 38.000 0.033 0.000 1.262 143 I HN 0.288 nan 8.210 nan 0.000 0.454 144 D N 6.578 126.987 120.400 0.014 0.000 2.338 144 D HA 0.250 4.866 4.640 -0.040 0.000 0.255 144 D C -0.271 176.041 176.300 0.019 0.000 1.237 144 D CA 0.191 54.201 54.000 0.017 0.000 0.883 144 D CB 1.659 42.466 40.800 0.011 0.000 1.087 144 D HN 0.090 nan 8.370 nan 0.000 0.485 145 V N 2.693 122.626 119.914 0.031 0.000 2.448 145 V HA 0.244 4.340 4.120 -0.040 0.000 0.295 145 V C 0.499 176.608 176.094 0.026 0.000 1.025 145 V CA -0.753 61.568 62.300 0.035 0.000 0.859 145 V CB 1.981 33.847 31.823 0.073 0.000 0.988 145 V HN 0.409 nan 8.190 nan 0.000 0.431 146 T N 4.746 119.309 114.554 0.016 0.000 2.992 146 T HA 0.185 4.511 4.350 -0.040 0.000 0.299 146 T C 0.392 175.102 174.700 0.016 0.000 1.027 146 T CA -0.252 61.855 62.100 0.012 0.000 1.001 146 T CB -0.718 68.152 68.868 0.004 0.000 1.005 146 T HN 0.556 nan 8.240 nan 0.000 0.599 147 N N 3.580 122.292 118.700 0.020 0.000 2.440 147 N HA -0.003 4.713 4.740 -0.040 0.000 0.265 147 N C -0.404 175.108 175.510 0.004 0.000 1.239 147 N CA 0.142 53.203 53.050 0.017 0.000 0.909 147 N CB 0.768 39.268 38.487 0.022 0.000 1.066 147 N HN 0.525 nan 8.380 nan 0.000 0.474 148 D N 1.806 122.202 120.400 -0.007 0.000 2.473 148 D HA 0.413 5.029 4.640 -0.040 0.000 0.226 148 D C 0.927 177.198 176.300 -0.048 0.000 1.089 148 D CA -0.183 53.809 54.000 -0.015 0.000 0.883 148 D CB 0.054 40.858 40.800 0.008 0.000 1.029 148 D HN 0.751 nan 8.370 nan 0.000 0.517 149 G N 4.413 113.193 108.800 -0.033 0.000 3.038 149 G HA2 -0.154 3.782 3.960 -0.040 0.000 0.197 149 G HA3 -0.154 3.782 3.960 -0.040 0.000 0.197 149 G C -1.765 173.126 174.900 -0.015 0.000 1.925 149 G CA -0.206 44.870 45.100 -0.040 0.000 1.405 149 G HN 0.595 nan 8.290 nan 0.000 0.524 150 P HA 0.641 nan 4.420 nan 0.000 0.272 150 P C -0.938 176.363 177.300 0.001 0.000 1.230 150 P CA -0.155 62.943 63.100 -0.004 0.000 0.788 150 P CB 1.715 33.421 31.700 0.009 0.000 0.949 151 V N 1.388 121.295 119.914 -0.011 0.000 2.409 151 V HA 0.283 4.379 4.120 -0.040 0.000 0.290 151 V C -0.136 175.978 176.094 0.032 0.000 1.017 151 V CA -0.285 62.031 62.300 0.027 0.000 0.841 151 V CB 1.538 33.347 31.823 -0.022 0.000 1.003 151 V HN 0.662 nan 8.190 nan 0.000 0.426 152 T N 6.445 121.033 114.554 0.056 0.000 2.792 152 T HA 0.649 4.975 4.350 -0.040 0.000 0.280 152 T C -0.482 174.260 174.700 0.070 0.000 0.990 152 T CA -0.336 61.803 62.100 0.065 0.000 0.960 152 T CB 1.237 70.139 68.868 0.057 0.000 0.939 152 T HN 0.254 nan 8.240 nan 0.000 0.439 153 I N 3.034 123.653 120.570 0.082 0.000 2.646 153 I HA 0.462 4.608 4.170 -0.040 0.000 0.299 153 I C -0.949 175.253 176.117 0.143 0.000 1.036 153 I CA -1.150 60.196 61.300 0.076 0.000 1.074 153 I CB 2.045 40.064 38.000 0.032 0.000 1.258 153 I HN 0.695 nan 8.210 nan 0.000 0.430 154 Y N 6.054 126.353 120.300 -0.002 0.000 2.361 154 Y HA 0.661 5.162 4.550 -0.081 0.000 0.337 154 Y C -1.176 174.729 175.900 0.009 0.000 0.965 154 Y CA -0.675 57.427 58.100 0.003 0.000 1.091 154 Y CB 1.461 39.912 38.460 -0.016 0.000 1.182 154 Y HN 0.383 nan 8.280 nan 0.000 0.450 155 I N 5.905 126.052 120.570 -0.705 0.000 2.498 155 I HA 0.302 4.448 4.170 -0.040 0.000 0.290 155 I C -1.439 174.268 176.117 -0.683 0.000 1.032 155 I CA -0.804 60.209 61.300 -0.479 0.000 1.073 155 I CB 2.003 39.915 38.000 -0.147 0.000 1.251 155 I HN 0.545 nan 8.210 nan 0.000 0.426 156 D N 3.937 124.088 120.400 -0.415 0.000 2.549 156 D HA 0.194 4.810 4.640 -0.040 0.000 0.251 156 D C 0.854 177.080 176.300 -0.123 0.000 1.153 156 D CA -0.375 53.474 54.000 -0.252 0.000 0.861 156 D CB 1.896 42.648 40.800 -0.080 0.000 1.207 156 D HN 0.663 nan 8.370 nan 0.000 0.543 157 T N 0.751 115.225 114.554 -0.133 0.000 3.085 157 T HA -0.081 4.245 4.350 -0.040 0.000 0.263 157 T C 1.036 175.731 174.700 -0.009 0.000 1.127 157 T CA 0.652 62.673 62.100 -0.131 0.000 1.103 157 T CB -0.232 68.580 68.868 -0.094 0.000 0.921 157 T HN 0.343 nan 8.240 nan 0.000 0.510 158 H N 1.403 120.425 119.070 -0.080 0.000 2.566 158 H HA 0.373 4.908 4.556 -0.035 0.000 0.280 158 H C 0.076 175.367 175.328 -0.062 0.000 1.042 158 H CA -0.745 55.252 56.048 -0.084 0.000 1.168 158 H CB -0.417 29.284 29.762 -0.101 0.000 1.340 158 H HN 0.480 nan 8.280 nan 0.000 0.597 159 D N 0.000 120.423 120.400 0.038 0.000 6.856 159 D HA 0.000 4.616 4.640 -0.040 0.000 0.175 159 D CA 0.000 54.006 54.000 0.010 0.000 0.868 159 D CB 0.000 40.808 40.800 0.014 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683