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 2gjv_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMETLSVIH TVANRLRELN PDMDIHISST DAKVYIPTGQ QVTVLIHYCG DATA SEQUENCE SVFAEPENTD ATVQKQLIRI SATVIVPQIS DAINALDRLR RSLGGIELPD DATA SEQUENCE CDRPLWLESE KYIGDAANFC RYALDMTAST LFIAEQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.498 175.510 -0.021 0.000 1.280 -1 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 -1 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 0 A N 1.591 124.401 122.820 -0.017 0.000 2.371 0 A HA 0.449 4.769 4.320 0.000 0.000 0.257 0 A C 0.553 178.142 177.584 0.009 0.000 1.089 0 A CA -0.246 51.789 52.037 -0.002 0.000 0.794 0 A CB 0.319 19.323 19.000 0.007 0.000 1.029 0 A HN 0.686 nan 8.150 nan 0.000 0.488 1 M N 1.599 121.213 119.600 0.024 0.000 2.219 1 M HA 0.110 4.590 4.480 0.000 0.000 0.353 1 M C -0.432 175.865 176.300 -0.005 0.000 1.304 1 M CA 0.625 55.928 55.300 0.005 0.000 1.115 1 M CB 0.058 32.661 32.600 0.004 0.000 1.664 1 M HN 0.726 nan 8.290 nan 0.000 0.459 2 E N 3.430 123.610 120.200 -0.034 0.000 2.092 2 E HA 0.165 4.515 4.350 0.000 0.000 0.271 2 E C 0.609 177.139 176.600 -0.118 0.000 0.919 2 E CA -0.405 55.961 56.400 -0.057 0.000 0.760 2 E CB 1.068 30.744 29.700 -0.039 0.000 1.106 2 E HN 0.695 nan 8.360 nan 0.000 0.408 3 T N 2.540 116.988 114.554 -0.176 0.000 2.699 3 T HA -0.215 4.135 4.350 0.000 0.000 0.268 3 T C 1.665 176.168 174.700 -0.329 0.000 1.036 3 T CA 0.981 62.890 62.100 -0.318 0.000 1.147 3 T CB -0.047 68.519 68.868 -0.502 0.000 0.862 3 T HN 0.283 nan 8.240 nan 0.000 0.446 4 L N 1.137 122.186 121.223 -0.290 0.000 2.083 4 L HA -0.024 4.316 4.340 0.000 0.000 0.209 4 L C 2.489 179.092 176.870 -0.445 0.000 1.083 4 L CA 1.551 56.161 54.840 -0.384 0.000 0.752 4 L CB -0.812 41.067 42.059 -0.299 0.000 0.899 4 L HN 0.104 nan 8.230 nan 0.000 0.433 5 S N -1.272 114.311 115.700 -0.196 0.000 2.382 5 S HA -0.158 4.312 4.470 0.000 0.000 0.228 5 S C 1.956 176.517 174.600 -0.065 0.000 1.027 5 S CA 1.389 59.556 58.200 -0.055 0.000 0.991 5 S CB -0.374 62.819 63.200 -0.012 0.000 0.823 5 S HN 0.348 nan 8.310 nan 0.000 0.469 6 V N 2.929 122.774 119.914 -0.115 0.000 2.343 6 V HA -0.158 3.962 4.120 0.000 0.000 0.247 6 V C 2.165 178.211 176.094 -0.080 0.000 1.051 6 V CA 1.774 64.021 62.300 -0.089 0.000 1.036 6 V CB -0.766 30.991 31.823 -0.110 0.000 0.654 6 V HN 0.666 nan 8.190 nan 0.000 0.451 7 I N -1.700 118.784 120.570 -0.143 0.000 2.439 7 I HA -0.194 3.976 4.170 0.000 0.000 0.251 7 I C 2.314 178.419 176.117 -0.020 0.000 1.139 7 I CA 1.694 62.937 61.300 -0.096 0.000 1.438 7 I CB -0.824 37.103 38.000 -0.122 0.000 1.085 7 I HN 0.336 nan 8.210 nan 0.000 0.427 8 H N 1.124 120.178 119.070 -0.028 0.000 2.387 8 H HA -0.099 4.457 4.556 0.000 0.000 0.299 8 H C 2.207 177.525 175.328 -0.017 0.000 1.090 8 H CA 1.737 57.773 56.048 -0.021 0.000 1.332 8 H CB 0.008 29.756 29.762 -0.024 0.000 1.386 8 H HN 0.366 nan 8.280 nan 0.000 0.516 9 T N 0.148 114.762 114.554 0.101 0.000 2.674 9 T HA -0.151 4.199 4.350 0.000 0.000 0.265 9 T C 2.307 177.031 174.700 0.039 0.000 1.039 9 T CA 1.248 63.379 62.100 0.051 0.000 1.150 9 T CB -0.401 68.481 68.868 0.024 0.000 0.864 9 T HN 0.080 nan 8.240 nan 0.000 0.427 10 V N 1.726 121.660 119.914 0.033 0.000 2.287 10 V HA -0.215 3.905 4.120 0.000 0.000 0.248 10 V C 2.875 178.991 176.094 0.037 0.000 1.053 10 V CA 1.875 64.194 62.300 0.031 0.000 1.027 10 V CB -1.206 30.633 31.823 0.027 0.000 0.646 10 V HN 0.549 nan 8.190 nan 0.000 0.447 11 A N 0.164 123.014 122.820 0.050 0.000 1.902 11 A HA -0.278 4.042 4.320 0.000 0.000 0.217 11 A C 2.064 179.666 177.584 0.029 0.000 1.181 11 A CA 2.311 54.376 52.037 0.046 0.000 0.623 11 A CB -0.837 18.206 19.000 0.073 0.000 0.818 11 A HN 0.630 nan 8.150 nan 0.000 0.443 12 N N -0.693 118.025 118.700 0.031 0.000 2.142 12 N HA -0.192 4.548 4.740 0.000 0.000 0.186 12 N C 1.868 177.384 175.510 0.010 0.000 1.023 12 N CA 1.633 54.689 53.050 0.010 0.000 0.852 12 N CB -0.202 38.290 38.487 0.008 0.000 0.998 12 N HN 0.349 nan 8.380 nan 0.000 0.424 13 R N 0.559 121.070 120.500 0.017 0.000 2.083 13 R HA 0.040 4.380 4.340 0.000 0.000 0.237 13 R C 2.053 178.362 176.300 0.016 0.000 1.137 13 R CA 1.297 57.407 56.100 0.016 0.000 0.951 13 R CB -0.852 29.461 30.300 0.020 0.000 0.851 13 R HN 0.330 nan 8.270 nan 0.000 0.434 14 L N -0.009 121.225 121.223 0.019 0.000 2.042 14 L HA -0.183 4.157 4.340 0.000 0.000 0.210 14 L C 2.671 179.548 176.870 0.012 0.000 1.076 14 L CA 1.699 56.550 54.840 0.018 0.000 0.749 14 L CB -0.376 41.697 42.059 0.022 0.000 0.893 14 L HN 0.268 nan 8.230 nan 0.000 0.432 15 R N -0.086 120.417 120.500 0.005 0.000 2.070 15 R HA -0.171 4.169 4.340 0.000 0.000 0.233 15 R C 2.138 178.438 176.300 -0.001 0.000 1.137 15 R CA 1.558 57.657 56.100 -0.002 0.000 0.945 15 R CB -0.318 29.974 30.300 -0.013 0.000 0.845 15 R HN 0.468 nan 8.270 nan 0.000 0.430 16 E N 0.557 120.757 120.200 0.000 0.000 2.110 16 E HA -0.161 4.189 4.350 0.000 0.000 0.193 16 E C 1.922 178.525 176.600 0.004 0.000 0.988 16 E CA 0.949 57.349 56.400 0.001 0.000 0.804 16 E CB -0.008 29.692 29.700 0.001 0.000 0.745 16 E HN 0.331 nan 8.360 nan 0.000 0.458 17 L N 0.417 121.644 121.223 0.007 0.000 2.446 17 L HA 0.061 4.401 4.340 0.000 0.000 0.219 17 L C 0.453 177.330 176.870 0.011 0.000 1.116 17 L CA 0.289 55.135 54.840 0.009 0.000 0.844 17 L CB 0.080 42.146 42.059 0.012 0.000 0.970 17 L HN 0.037 nan 8.230 nan 0.000 0.457 18 N N 0.365 119.072 118.700 0.011 0.000 2.752 18 N HA 0.161 4.901 4.740 0.000 0.000 0.260 18 N C -2.045 173.472 175.510 0.012 0.000 1.562 18 N CA -0.695 52.363 53.050 0.014 0.000 0.788 18 N CB 1.304 39.801 38.487 0.018 0.000 1.192 18 N HN -0.037 nan 8.380 nan 0.000 0.503 19 P HA -0.052 nan 4.420 nan 0.000 0.222 19 P C 0.204 177.511 177.300 0.011 0.000 1.147 19 P CA 1.122 64.226 63.100 0.007 0.000 0.790 19 P CB 0.518 32.221 31.700 0.006 0.000 0.780 20 D N -0.952 119.458 120.400 0.017 0.000 2.328 20 D HA 0.133 4.773 4.640 0.000 0.000 0.221 20 D C 0.962 177.281 176.300 0.032 0.000 1.072 20 D CA 0.329 54.343 54.000 0.024 0.000 0.850 20 D CB -0.096 40.719 40.800 0.026 0.000 0.922 20 D HN 0.286 nan 8.370 nan 0.000 0.516 21 M N 0.389 120.007 119.600 0.029 0.000 2.314 21 M HA 0.144 4.624 4.480 0.000 0.000 0.342 21 M C -0.151 176.168 176.300 0.032 0.000 1.171 21 M CA -0.458 54.865 55.300 0.039 0.000 1.098 21 M CB 1.318 33.939 32.600 0.036 0.000 1.559 21 M HN -0.334 nan 8.290 nan 0.000 0.459 22 D N 3.248 123.682 120.400 0.057 0.000 2.473 22 D HA 0.288 4.928 4.640 0.000 0.000 0.226 22 D C -1.079 175.253 176.300 0.054 0.000 1.089 22 D CA -0.323 53.706 54.000 0.048 0.000 0.883 22 D CB 0.474 41.364 40.800 0.151 0.000 1.029 22 D HN 0.254 nan 8.370 nan 0.000 0.517 23 I N 4.516 125.052 120.570 -0.057 0.000 2.312 23 I HA 0.237 4.407 4.170 0.000 0.000 0.291 23 I C 0.452 176.482 176.117 -0.146 0.000 1.031 23 I CA -0.387 60.892 61.300 -0.035 0.000 1.293 23 I CB 0.458 38.444 38.000 -0.023 0.000 1.403 23 I HN 0.373 nan 8.210 nan 0.000 0.484 24 H N 6.345 125.385 119.070 -0.049 0.000 2.679 24 H HA 0.555 5.111 4.556 0.000 0.000 0.367 24 H C -0.568 174.731 175.328 -0.048 0.000 1.162 24 H CA -0.740 55.274 56.048 -0.057 0.000 1.181 24 H CB 3.185 32.868 29.762 -0.131 0.000 1.693 24 H HN 0.402 nan 8.280 nan 0.000 0.538 25 I N 2.358 122.998 120.570 0.116 0.000 2.371 25 I HA 0.133 4.303 4.170 0.000 0.000 0.282 25 I C -0.064 176.104 176.117 0.085 0.000 1.031 25 I CA -0.012 61.342 61.300 0.090 0.000 1.180 25 I CB 0.750 38.805 38.000 0.091 0.000 1.336 25 I HN 0.288 nan 8.210 nan 0.000 0.467 26 S N 2.066 117.789 115.700 0.038 0.000 2.704 26 S HA 0.329 4.799 4.470 0.000 0.000 0.305 26 S C 1.013 175.630 174.600 0.028 0.000 1.107 26 S CA -0.652 57.551 58.200 0.006 0.000 0.993 26 S CB 1.981 65.098 63.200 -0.138 0.000 1.110 26 S HN 0.706 nan 8.310 nan 0.000 0.534 27 S N -0.010 115.709 115.700 0.031 0.000 2.470 27 S HA 0.057 4.527 4.470 0.000 0.000 0.222 27 S C 0.710 175.308 174.600 -0.004 0.000 1.024 27 S CA 0.064 58.284 58.200 0.033 0.000 0.931 27 S CB -0.373 62.853 63.200 0.043 0.000 0.791 27 S HN 0.609 nan 8.310 nan 0.000 0.513 28 T N 3.648 118.207 114.554 0.008 0.000 2.907 28 T HA 0.239 4.589 4.350 0.000 0.000 0.298 28 T C -0.415 174.246 174.700 -0.066 0.000 1.017 28 T CA -0.244 61.867 62.100 0.018 0.000 1.118 28 T CB 0.727 69.691 68.868 0.160 0.000 0.948 28 T HN 0.254 nan 8.240 nan 0.000 0.531 29 D N 1.346 121.696 120.400 -0.083 0.000 2.390 29 D HA 0.231 4.872 4.640 0.000 0.000 0.249 29 D C 1.091 177.338 176.300 -0.090 0.000 1.144 29 D CA -0.394 53.519 54.000 -0.145 0.000 0.880 29 D CB 0.835 41.563 40.800 -0.119 0.000 1.182 29 D HN 0.527 nan 8.370 nan 0.000 0.451 30 A N 4.632 127.370 122.820 -0.138 0.000 2.131 30 A HA -0.188 4.132 4.320 0.000 0.000 0.220 30 A C 1.942 179.492 177.584 -0.056 0.000 1.158 30 A CA 1.430 53.409 52.037 -0.096 0.000 0.665 30 A CB -0.428 18.501 19.000 -0.117 0.000 0.795 30 A HN 0.683 nan 8.150 nan 0.000 0.460 31 K N -0.152 120.204 120.400 -0.072 0.000 2.217 31 K HA -0.044 4.276 4.320 0.000 0.000 0.202 31 K C 1.358 177.932 176.600 -0.045 0.000 1.051 31 K CA 1.588 57.830 56.287 -0.076 0.000 0.952 31 K CB -0.027 32.421 32.500 -0.087 0.000 0.736 31 K HN 0.476 nan 8.250 nan 0.000 0.453 32 V N -2.606 117.294 119.914 -0.023 0.000 3.604 32 V HA 0.183 4.303 4.120 0.000 0.000 0.277 32 V C 0.479 176.560 176.094 -0.022 0.000 1.399 32 V CA -0.716 61.573 62.300 -0.020 0.000 1.034 32 V CB -0.909 30.897 31.823 -0.028 0.000 0.824 32 V HN 0.125 nan 8.190 nan 0.000 0.439 33 Y N 2.479 122.698 120.300 -0.135 0.000 2.810 33 Y HA 0.347 4.897 4.550 -0.000 0.000 0.332 33 Y C 0.193 175.942 175.900 -0.253 0.000 1.243 33 Y CA 0.121 58.114 58.100 -0.177 0.000 1.537 33 Y CB 0.216 38.561 38.460 -0.191 0.000 1.265 33 Y HN 0.256 nan 8.280 nan 0.000 0.572 34 I N 9.553 129.615 120.570 -0.846 0.000 2.355 34 I HA 0.285 4.455 4.170 0.000 0.000 0.288 34 I C -2.255 173.258 176.117 -1.006 0.000 0.999 34 I CA -2.250 58.578 61.300 -0.787 0.000 1.163 34 I CB 1.216 38.957 38.000 -0.431 0.000 1.316 34 I HN 0.525 nan 8.210 nan 0.000 0.454 35 P HA 0.113 nan 4.420 nan 0.000 0.271 35 P C -0.549 176.584 177.300 -0.278 0.000 1.216 35 P CA -0.054 62.799 63.100 -0.412 0.000 0.771 35 P CB 0.506 32.038 31.700 -0.280 0.000 0.864 36 T N 2.294 116.761 114.554 -0.144 0.000 2.806 36 T HA 0.588 4.938 4.350 0.000 0.000 0.290 36 T C 0.395 175.108 174.700 0.022 0.000 0.966 36 T CA 0.482 62.548 62.100 -0.056 0.000 1.060 36 T CB 0.781 69.627 68.868 -0.037 0.000 0.927 36 T HN 0.820 nan 8.240 nan 0.000 0.485 37 G N 2.594 111.421 108.800 0.046 0.000 2.685 37 G HA2 -0.165 3.795 3.960 0.000 0.000 0.387 37 G HA3 -0.165 3.795 3.960 0.000 0.000 0.387 37 G C 0.054 175.015 174.900 0.102 0.000 1.324 37 G CA -0.312 44.830 45.100 0.070 0.000 0.878 37 G HN 0.618 nan 8.290 nan 0.000 0.527 38 Q N -0.394 119.464 119.800 0.096 0.000 2.350 38 Q HA 0.151 4.492 4.340 0.000 0.000 0.225 38 Q C 1.351 177.417 176.000 0.111 0.000 0.878 38 Q CA 0.100 55.969 55.803 0.110 0.000 0.935 38 Q CB 0.541 29.327 28.738 0.080 0.000 1.099 38 Q HN 0.646 nan 8.270 nan 0.000 0.527 39 Q N 0.948 120.806 119.800 0.098 0.000 2.474 39 Q HA 0.100 4.440 4.340 0.000 0.000 0.256 39 Q C -0.325 175.740 176.000 0.109 0.000 1.048 39 Q CA -0.130 55.728 55.803 0.092 0.000 0.922 39 Q CB 0.965 29.750 28.738 0.079 0.000 1.288 39 Q HN 0.007 nan 8.270 nan 0.000 0.484 40 V N 2.255 122.227 119.914 0.096 0.000 2.540 40 V HA -0.009 4.111 4.120 0.000 0.000 0.297 40 V C 0.150 176.306 176.094 0.103 0.000 1.024 40 V CA 0.566 62.927 62.300 0.101 0.000 1.105 40 V CB 0.559 32.430 31.823 0.080 0.000 0.938 40 V HN 0.720 nan 8.190 nan 0.000 0.482 41 T N 5.118 119.738 114.554 0.110 0.000 2.797 41 T HA 0.628 4.978 4.350 0.000 0.000 0.279 41 T C -0.439 174.303 174.700 0.071 0.000 0.991 41 T CA -0.431 61.733 62.100 0.107 0.000 0.979 41 T CB 1.625 70.553 68.868 0.100 0.000 0.943 41 T HN 0.385 nan 8.240 nan 0.000 0.444 42 V N 4.657 124.612 119.914 0.068 0.000 2.525 42 V HA 0.451 4.572 4.120 0.000 0.000 0.299 42 V C -0.561 175.538 176.094 0.007 0.000 1.034 42 V CA -0.893 61.428 62.300 0.035 0.000 0.863 42 V CB 1.598 33.448 31.823 0.046 0.000 0.999 42 V HN 0.734 nan 8.190 nan 0.000 0.423 43 L N 5.403 126.593 121.223 -0.056 0.000 2.296 43 L HA 0.591 4.931 4.340 0.000 0.000 0.286 43 L C -0.698 176.169 176.870 -0.004 0.000 1.023 43 L CA -0.654 54.134 54.840 -0.086 0.000 0.812 43 L CB 1.661 43.573 42.059 -0.245 0.000 1.223 43 L HN 0.393 nan 8.230 nan 0.000 0.421 44 I N 2.498 123.090 120.570 0.037 0.000 2.353 44 I HA 0.312 4.482 4.170 0.000 0.000 0.293 44 I C -0.307 175.890 176.117 0.134 0.000 0.992 44 I CA -0.187 61.157 61.300 0.073 0.000 1.268 44 I CB 0.924 38.961 38.000 0.061 0.000 1.387 44 I HN 0.589 nan 8.210 nan 0.000 0.478 45 H N 5.883 124.964 119.070 0.018 0.000 2.877 45 H HA 0.301 4.857 4.556 0.000 0.000 0.347 45 H C -1.404 173.966 175.328 0.070 0.000 1.042 45 H CA -0.620 55.445 56.048 0.028 0.000 1.276 45 H CB 1.250 31.005 29.762 -0.012 0.000 1.681 45 H HN 0.424 nan 8.280 nan 0.000 0.521 46 Y N 5.551 125.531 120.300 -0.533 0.000 2.539 46 Y HA 0.222 4.772 4.550 0.000 0.000 0.352 46 Y C 0.174 175.670 175.900 -0.673 0.000 1.004 46 Y CA -0.537 57.297 58.100 -0.444 0.000 1.278 46 Y CB -0.026 38.269 38.460 -0.275 0.000 1.136 46 Y HN 0.823 nan 8.280 nan 0.000 0.528 47 C N 3.996 122.835 119.300 -0.768 0.000 2.464 47 C HA 0.516 4.976 4.460 0.000 0.000 0.278 47 C C 1.269 175.828 174.990 -0.719 0.000 1.375 47 C CA 0.894 59.559 59.018 -0.589 0.000 1.761 47 C CB -1.375 26.226 27.740 -0.231 0.000 1.944 47 C HN 1.184 nan 8.230 nan 0.000 0.509 48 G N -0.741 107.341 108.800 -1.197 0.000 2.346 48 G HA2 0.335 4.295 3.960 0.000 0.000 0.294 48 G HA3 0.335 4.295 3.960 0.000 0.000 0.294 48 G C -1.251 173.419 174.900 -0.383 0.000 1.294 48 G CA -0.187 44.427 45.100 -0.810 0.000 0.962 48 G HN 0.232 nan 8.290 nan 0.000 0.508 49 S N -1.858 113.731 115.700 -0.184 0.000 2.588 49 S HA 0.793 5.263 4.470 0.000 0.000 0.275 49 S C -0.809 173.631 174.600 -0.267 0.000 1.130 49 S CA -0.591 57.468 58.200 -0.235 0.000 0.855 49 S CB 2.175 65.151 63.200 -0.374 0.000 1.116 49 S HN 1.240 nan 8.310 nan 0.000 0.472 50 V N 2.313 122.025 119.914 -0.336 0.000 2.540 50 V HA 0.557 4.677 4.120 0.000 0.000 0.302 50 V C -1.521 174.372 176.094 -0.334 0.000 1.035 50 V CA -0.549 61.630 62.300 -0.201 0.000 0.873 50 V CB 1.195 32.964 31.823 -0.090 0.000 0.992 50 V HN 0.804 nan 8.190 nan 0.000 0.428 51 F N 3.154 123.091 119.950 -0.021 0.000 2.411 51 F HA 0.730 5.257 4.527 0.000 0.000 0.352 51 F C 0.770 176.571 175.800 0.001 0.000 1.123 51 F CA -0.452 57.539 58.000 -0.014 0.000 1.044 51 F CB 1.467 40.441 39.000 -0.045 0.000 1.135 51 F HN 0.578 nan 8.300 nan 0.000 0.461 52 A N 3.134 126.047 122.820 0.155 0.000 2.366 52 A HA 0.292 4.612 4.320 0.000 0.000 0.249 52 A C 0.280 177.937 177.584 0.121 0.000 1.084 52 A CA -0.551 51.550 52.037 0.107 0.000 0.794 52 A CB 0.197 19.240 19.000 0.071 0.000 1.034 52 A HN 0.795 nan 8.150 nan 0.000 0.491 53 E N 0.737 120.987 120.200 0.083 0.000 2.408 53 E HA 0.223 4.573 4.350 0.000 0.000 0.259 53 E C -2.180 174.463 176.600 0.072 0.000 1.110 53 E CA -1.279 55.163 56.400 0.070 0.000 0.929 53 E CB -0.140 29.588 29.700 0.048 0.000 0.971 53 E HN 0.424 nan 8.360 nan 0.000 0.438 54 P HA -0.024 nan 4.420 nan 0.000 0.269 54 P C -0.800 176.525 177.300 0.042 0.000 1.215 54 P CA 0.258 63.392 63.100 0.058 0.000 0.780 54 P CB 0.408 32.138 31.700 0.049 0.000 0.898 55 E N 2.036 122.257 120.200 0.036 0.000 2.282 55 E HA 0.096 4.446 4.350 0.000 0.000 0.247 55 E C -0.481 176.131 176.600 0.021 0.000 1.113 55 E CA -0.263 56.154 56.400 0.028 0.000 1.095 55 E CB -1.077 28.639 29.700 0.028 0.000 1.328 55 E HN 0.281 nan 8.360 nan 0.000 0.463 56 N N 1.120 119.831 118.700 0.019 0.000 2.721 56 N HA -0.180 4.560 4.740 0.000 0.000 0.249 56 N C -0.947 174.571 175.510 0.012 0.000 1.072 56 N CA 1.686 54.745 53.050 0.015 0.000 0.710 56 N CB -1.750 36.745 38.487 0.013 0.000 0.993 56 N HN 0.553 nan 8.380 nan 0.000 0.547 57 T N -5.284 109.277 114.554 0.013 0.000 2.924 57 T HA 0.502 4.852 4.350 0.000 0.000 0.291 57 T C 0.784 175.489 174.700 0.007 0.000 1.045 57 T CA -0.846 61.260 62.100 0.009 0.000 1.015 57 T CB 2.216 71.088 68.868 0.008 0.000 1.103 57 T HN -0.222 nan 8.240 nan 0.000 0.496 58 D N 1.070 121.471 120.400 0.003 0.000 2.117 58 D HA 0.083 4.723 4.640 0.000 0.000 0.197 58 D C 1.217 177.517 176.300 -0.000 0.000 0.987 58 D CA 1.238 55.239 54.000 0.001 0.000 0.829 58 D CB -0.513 40.286 40.800 -0.002 0.000 0.961 58 D HN 0.875 nan 8.370 nan 0.000 0.460 59 A N 0.277 123.095 122.820 -0.003 0.000 2.388 59 A HA 0.330 4.650 4.320 0.000 0.000 0.257 59 A C 0.221 177.806 177.584 0.001 0.000 1.095 59 A CA -0.151 51.881 52.037 -0.009 0.000 0.791 59 A CB 0.389 19.377 19.000 -0.019 0.000 1.029 59 A HN -0.020 nan 8.150 nan 0.000 0.489 60 T N 2.638 117.193 114.554 0.001 0.000 2.863 60 T HA 0.434 4.784 4.350 0.000 0.000 0.299 60 T C -0.367 174.346 174.700 0.022 0.000 0.973 60 T CA 0.042 62.159 62.100 0.028 0.000 0.994 60 T CB -0.462 68.433 68.868 0.046 0.000 0.961 60 T HN 0.390 nan 8.240 nan 0.000 0.552 61 V N 4.554 124.492 119.914 0.040 0.000 2.531 61 V HA 0.450 4.570 4.120 0.000 0.000 0.301 61 V C -0.398 175.768 176.094 0.120 0.000 1.034 61 V CA -0.877 61.447 62.300 0.041 0.000 0.865 61 V CB 2.018 33.843 31.823 0.004 0.000 0.995 61 V HN 0.726 nan 8.190 nan 0.000 0.424 62 Q N 3.041 122.974 119.800 0.222 0.000 2.304 62 Q HA 0.436 4.776 4.340 0.000 0.000 0.270 62 Q C -0.840 175.323 176.000 0.271 0.000 1.035 62 Q CA -0.756 55.204 55.803 0.262 0.000 0.781 62 Q CB 3.177 32.118 28.738 0.338 0.000 1.261 62 Q HN 0.617 nan 8.270 nan 0.000 0.444 63 K N 2.284 122.784 120.400 0.167 0.000 2.350 63 K HA 0.075 4.395 4.320 0.000 0.000 0.279 63 K C -0.726 175.922 176.600 0.080 0.000 1.027 63 K CA 0.147 56.495 56.287 0.103 0.000 0.969 63 K CB 0.819 33.345 32.500 0.044 0.000 0.954 63 K HN 0.580 nan 8.250 nan 0.000 0.474 64 Q N 4.754 124.550 119.800 -0.007 0.000 2.330 64 Q HA 0.286 4.626 4.340 0.000 0.000 0.269 64 Q C -1.745 174.121 176.000 -0.223 0.000 1.022 64 Q CA -0.943 54.712 55.803 -0.248 0.000 0.796 64 Q CB 1.342 29.916 28.738 -0.273 0.000 1.271 64 Q HN 0.510 nan 8.270 nan 0.000 0.450 65 L N 5.895 126.961 121.223 -0.261 0.000 2.265 65 L HA 0.520 4.860 4.340 0.000 0.000 0.289 65 L C -1.334 175.431 176.870 -0.176 0.000 1.033 65 L CA -0.173 54.564 54.840 -0.172 0.000 0.814 65 L CB 1.160 43.150 42.059 -0.115 0.000 1.203 65 L HN 0.669 nan 8.230 nan 0.000 0.423 66 I N 5.567 126.070 120.570 -0.112 0.000 2.321 66 I HA 0.420 4.590 4.170 0.000 0.000 0.291 66 I C 0.069 176.183 176.117 -0.005 0.000 0.998 66 I CA -0.505 60.777 61.300 -0.031 0.000 1.227 66 I CB 0.847 38.843 38.000 -0.006 0.000 1.368 66 I HN 0.489 nan 8.210 nan 0.000 0.466 67 R N 7.072 127.561 120.500 -0.019 0.000 2.294 67 R HA 0.696 5.036 4.340 0.000 0.000 0.319 67 R C -0.934 175.355 176.300 -0.018 0.000 0.984 67 R CA -0.593 55.485 56.100 -0.036 0.000 0.861 67 R CB 1.585 31.838 30.300 -0.079 0.000 1.104 67 R HN 0.546 nan 8.270 nan 0.000 0.451 68 I N 1.486 122.069 120.570 0.021 0.000 2.545 68 I HA 0.237 4.407 4.170 0.000 0.000 0.292 68 I C -0.115 176.026 176.117 0.041 0.000 1.040 68 I CA -0.611 60.711 61.300 0.038 0.000 1.068 68 I CB 2.352 40.387 38.000 0.059 0.000 1.251 68 I HN 0.613 nan 8.210 nan 0.000 0.424 69 S N 4.302 120.037 115.700 0.059 0.000 2.503 69 S HA 0.903 5.373 4.470 0.000 0.000 0.301 69 S C -0.674 173.973 174.600 0.079 0.000 1.087 69 S CA -0.715 57.530 58.200 0.075 0.000 1.042 69 S CB 2.141 65.396 63.200 0.092 0.000 1.043 69 S HN 0.741 nan 8.310 nan 0.000 0.489 70 A N 2.301 125.159 122.820 0.064 0.000 2.311 70 A HA 0.721 5.041 4.320 0.000 0.000 0.306 70 A C -0.272 177.343 177.584 0.052 0.000 1.189 70 A CA -0.706 51.364 52.037 0.055 0.000 0.791 70 A CB 0.958 19.989 19.000 0.052 0.000 1.172 70 A HN 0.789 nan 8.150 nan 0.000 0.481 71 T N 2.232 116.807 114.554 0.035 0.000 2.792 71 T HA 0.478 4.828 4.350 0.000 0.000 0.280 71 T C -0.081 174.643 174.700 0.041 0.000 0.990 71 T CA -0.356 61.765 62.100 0.035 0.000 0.960 71 T CB 1.253 70.117 68.868 -0.007 0.000 0.939 71 T HN 0.432 nan 8.240 nan 0.000 0.439 72 V N 4.933 124.899 119.914 0.086 0.000 2.583 72 V HA 0.447 4.567 4.120 0.000 0.000 0.287 72 V C 0.050 176.212 176.094 0.113 0.000 1.051 72 V CA -0.500 61.861 62.300 0.102 0.000 1.010 72 V CB 0.723 32.628 31.823 0.136 0.000 0.988 72 V HN 0.774 nan 8.190 nan 0.000 0.478 73 I N 5.982 126.617 120.570 0.108 0.000 2.468 73 I HA 0.613 4.783 4.170 0.000 0.000 0.284 73 I C -0.668 175.578 176.117 0.216 0.000 1.038 73 I CA -0.611 60.770 61.300 0.136 0.000 1.083 73 I CB 1.749 39.785 38.000 0.061 0.000 1.223 73 I HN 0.519 nan 8.210 nan 0.000 0.443 74 V N 3.088 123.181 119.914 0.299 0.000 3.147 74 V HA 0.556 4.676 4.120 0.000 0.000 0.306 74 V C -2.635 173.629 176.094 0.283 0.000 1.209 74 V CA -1.596 60.901 62.300 0.328 0.000 1.023 74 V CB 1.889 33.830 31.823 0.198 0.000 1.059 74 V HN 0.264 nan 8.190 nan 0.000 0.435 75 P HA -0.051 nan 4.420 nan 0.000 0.213 75 P C 0.290 177.589 177.300 -0.002 0.000 1.170 75 P CA 1.296 64.343 63.100 -0.089 0.000 0.898 75 P CB 0.092 31.695 31.700 -0.162 0.000 0.787 76 Q N -0.802 119.020 119.800 0.036 0.000 2.288 76 Q HA 0.191 4.531 4.340 0.000 0.000 0.254 76 Q C 1.094 177.149 176.000 0.091 0.000 0.932 76 Q CA -0.226 55.605 55.803 0.047 0.000 0.902 76 Q CB 1.065 29.824 28.738 0.034 0.000 1.203 76 Q HN 0.100 nan 8.270 nan 0.000 0.415 77 I N 1.742 122.372 120.570 0.100 0.000 2.546 77 I HA -0.267 3.903 4.170 0.000 0.000 0.255 77 I C 2.011 178.188 176.117 0.101 0.000 1.163 77 I CA 1.212 62.604 61.300 0.153 0.000 1.457 77 I CB 0.136 38.236 38.000 0.167 0.000 1.092 77 I HN 0.730 nan 8.210 nan 0.000 0.434 78 S N -0.044 115.690 115.700 0.057 0.000 2.383 78 S HA -0.179 4.291 4.470 0.000 0.000 0.227 78 S C 1.580 176.195 174.600 0.025 0.000 1.026 78 S CA 1.284 59.500 58.200 0.027 0.000 0.981 78 S CB -0.437 62.773 63.200 0.018 0.000 0.818 78 S HN 0.436 nan 8.310 nan 0.000 0.472 79 D N 2.283 122.711 120.400 0.045 0.000 2.194 79 D HA 0.188 4.828 4.640 0.000 0.000 0.204 79 D C 2.261 178.596 176.300 0.059 0.000 0.964 79 D CA 1.186 55.215 54.000 0.048 0.000 0.846 79 D CB -0.642 40.194 40.800 0.060 0.000 0.962 79 D HN 0.543 nan 8.370 nan 0.000 0.490 80 A N 0.998 123.874 122.820 0.094 0.000 1.877 80 A HA -0.134 4.186 4.320 0.000 0.000 0.216 80 A C 2.341 179.923 177.584 -0.002 0.000 1.186 80 A CA 0.907 53.022 52.037 0.130 0.000 0.620 80 A CB -0.696 18.487 19.000 0.306 0.000 0.822 80 A HN 0.166 nan 8.150 nan 0.000 0.443 81 I N -0.167 120.350 120.570 -0.089 0.000 2.252 81 I HA -0.235 3.935 4.170 0.000 0.000 0.245 81 I C 2.156 178.209 176.117 -0.107 0.000 1.102 81 I CA 1.099 62.273 61.300 -0.210 0.000 1.385 81 I CB -0.490 37.390 38.000 -0.199 0.000 1.064 81 I HN 0.293 nan 8.210 nan 0.000 0.414 82 N N 1.313 119.984 118.700 -0.048 0.000 2.104 82 N HA -0.164 4.576 4.740 0.000 0.000 0.190 82 N C 1.895 177.397 175.510 -0.013 0.000 1.024 82 N CA 1.749 54.784 53.050 -0.024 0.000 0.853 82 N CB -0.423 38.062 38.487 -0.005 0.000 1.008 82 N HN 0.357 nan 8.380 nan 0.000 0.424 83 A N 0.696 123.518 122.820 0.003 0.000 1.933 83 A HA -0.086 4.234 4.320 0.000 0.000 0.218 83 A C 2.235 179.825 177.584 0.011 0.000 1.175 83 A CA 0.916 52.965 52.037 0.020 0.000 0.628 83 A CB -0.624 18.405 19.000 0.048 0.000 0.814 83 A HN 0.240 nan 8.150 nan 0.000 0.444 84 L N -0.099 121.114 121.223 -0.016 0.000 2.093 84 L HA -0.123 4.217 4.340 0.000 0.000 0.208 84 L C 1.575 178.432 176.870 -0.022 0.000 1.085 84 L CA 2.272 57.098 54.840 -0.023 0.000 0.755 84 L CB -0.551 41.450 42.059 -0.097 0.000 0.904 84 L HN 0.295 nan 8.230 nan 0.000 0.435 85 D N -0.802 119.577 120.400 -0.035 0.000 2.144 85 D HA -0.142 4.498 4.640 0.000 0.000 0.199 85 D C 2.256 178.552 176.300 -0.006 0.000 0.984 85 D CA 0.756 54.742 54.000 -0.023 0.000 0.834 85 D CB -0.062 40.722 40.800 -0.028 0.000 0.955 85 D HN 0.163 nan 8.370 nan 0.000 0.465 86 R N 0.232 120.732 120.500 0.000 0.000 2.081 86 R HA -0.002 4.338 4.340 0.000 0.000 0.235 86 R C 2.473 178.782 176.300 0.015 0.000 1.131 86 R CA 0.369 56.475 56.100 0.009 0.000 0.960 86 R CB -0.885 29.423 30.300 0.013 0.000 0.856 86 R HN 0.325 nan 8.270 nan 0.000 0.436 87 L N -0.141 121.093 121.223 0.019 0.000 2.046 87 L HA -0.126 4.214 4.340 0.000 0.000 0.208 87 L C 2.764 179.649 176.870 0.026 0.000 1.077 87 L CA 1.293 56.149 54.840 0.027 0.000 0.747 87 L CB -0.445 41.634 42.059 0.035 0.000 0.896 87 L HN 0.166 nan 8.230 nan 0.000 0.432 88 R N 0.828 121.340 120.500 0.021 0.000 2.073 88 R HA -0.170 4.170 4.340 0.000 0.000 0.234 88 R C 2.564 178.876 176.300 0.020 0.000 1.134 88 R CA 1.667 57.779 56.100 0.021 0.000 0.952 88 R CB -0.084 30.223 30.300 0.010 0.000 0.850 88 R HN 0.397 nan 8.270 nan 0.000 0.433 89 R N -0.833 119.676 120.500 0.014 0.000 2.193 89 R HA 0.100 4.440 4.340 0.000 0.000 0.213 89 R C 1.703 178.015 176.300 0.019 0.000 1.055 89 R CA 1.409 57.518 56.100 0.014 0.000 0.995 89 R CB -0.031 30.274 30.300 0.009 0.000 0.893 89 R HN 0.017 nan 8.270 nan 0.000 0.459 90 S N 1.182 116.894 115.700 0.021 0.000 2.395 90 S HA 0.107 4.577 4.470 0.000 0.000 0.225 90 S C 1.784 176.401 174.600 0.028 0.000 1.027 90 S CA 0.801 59.014 58.200 0.022 0.000 0.965 90 S CB 0.021 63.234 63.200 0.022 0.000 0.812 90 S HN 0.256 nan 8.310 nan 0.000 0.482 91 L N 0.598 121.841 121.223 0.034 0.000 2.408 91 L HA 0.274 4.614 4.340 0.000 0.000 0.215 91 L C 1.394 178.296 176.870 0.054 0.000 1.081 91 L CA -0.159 54.706 54.840 0.042 0.000 0.840 91 L CB -0.607 41.478 42.059 0.044 0.000 1.002 91 L HN 0.239 nan 8.230 nan 0.000 0.468 92 G N -0.121 108.712 108.800 0.054 0.000 2.272 92 G HA2 0.309 4.269 3.960 0.000 0.000 0.247 92 G HA3 0.309 4.269 3.960 0.000 0.000 0.247 92 G C 1.099 176.047 174.900 0.080 0.000 1.272 92 G CA 0.398 45.539 45.100 0.069 0.000 0.921 92 G HN 0.434 nan 8.290 nan 0.000 0.495 93 G N 1.520 110.396 108.800 0.128 0.000 2.160 93 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 93 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 93 G C 0.536 175.491 174.900 0.092 0.000 1.008 93 G CA 0.554 45.737 45.100 0.139 0.000 0.724 93 G HN 1.644 nan 8.290 nan 0.000 0.514 94 I N -2.468 118.144 120.570 0.070 0.000 2.662 94 I HA 0.685 4.855 4.170 0.000 0.000 0.291 94 I C 0.426 176.560 176.117 0.028 0.000 1.046 94 I CA -1.036 60.290 61.300 0.043 0.000 1.361 94 I CB 0.773 38.793 38.000 0.034 0.000 1.429 94 I HN 0.110 nan 8.210 nan 0.000 0.558 95 E N 4.980 125.190 120.200 0.017 0.000 2.373 95 E HA 0.436 4.786 4.350 0.000 0.000 0.267 95 E C -1.044 175.552 176.600 -0.006 0.000 1.032 95 E CA -0.289 56.113 56.400 0.002 0.000 0.889 95 E CB 1.241 30.943 29.700 0.003 0.000 0.984 95 E HN 0.457 nan 8.360 nan 0.000 0.425 96 L N 4.261 125.471 121.223 -0.021 0.000 2.386 96 L HA 0.416 4.756 4.340 0.000 0.000 0.271 96 L C -2.221 174.631 176.870 -0.029 0.000 0.993 96 L CA -2.526 52.298 54.840 -0.026 0.000 0.819 96 L CB 1.808 43.843 42.059 -0.040 0.000 1.294 96 L HN 0.378 nan 8.230 nan 0.000 0.414 97 P HA 0.026 nan 4.420 nan 0.000 0.267 97 P C -0.629 176.654 177.300 -0.028 0.000 1.209 97 P CA 0.253 63.341 63.100 -0.021 0.000 0.763 97 P CB 0.530 32.222 31.700 -0.013 0.000 0.816 98 D N -0.534 119.850 120.400 -0.026 0.000 2.911 98 D HA -0.144 4.496 4.640 0.000 0.000 0.227 98 D C -0.307 175.972 176.300 -0.035 0.000 1.164 98 D CA 0.725 54.709 54.000 -0.026 0.000 0.782 98 D CB -1.879 38.909 40.800 -0.020 0.000 1.094 98 D HN 0.367 nan 8.370 nan 0.000 0.425 99 C N 0.394 119.666 119.300 -0.048 0.000 2.397 99 C HA 0.201 4.661 4.460 0.000 0.000 0.343 99 C C 1.827 176.770 174.990 -0.078 0.000 1.188 99 C CA -0.795 58.181 59.018 -0.070 0.000 1.992 99 C CB 1.703 29.391 27.740 -0.088 0.000 2.358 99 C HN 0.163 nan 8.230 nan 0.000 0.518 100 D N 0.566 120.906 120.400 -0.101 0.000 2.219 100 D HA -0.025 4.615 4.640 0.000 0.000 0.205 100 D C 0.925 177.149 176.300 -0.126 0.000 0.970 100 D CA 1.214 55.152 54.000 -0.103 0.000 0.851 100 D CB 0.246 40.974 40.800 -0.120 0.000 0.943 100 D HN 0.716 nan 8.370 nan 0.000 0.488 101 R N -1.073 119.313 120.500 -0.191 0.000 2.766 101 R HA 0.602 4.942 4.340 0.000 0.000 0.270 101 R C -3.003 173.169 176.300 -0.213 0.000 1.035 101 R CA -1.463 54.506 56.100 -0.218 0.000 0.911 101 R CB 0.235 30.283 30.300 -0.419 0.000 1.243 101 R HN -0.304 nan 8.270 nan 0.000 0.460 102 P HA 0.040 nan 4.420 nan 0.000 0.273 102 P C -0.603 176.630 177.300 -0.112 0.000 1.250 102 P CA -0.641 62.437 63.100 -0.037 0.000 0.793 102 P CB 0.423 32.197 31.700 0.124 0.000 1.011 103 L N 1.456 122.685 121.223 0.009 0.000 2.455 103 L HA 0.183 4.523 4.340 0.000 0.000 0.272 103 L C -0.809 176.224 176.870 0.271 0.000 1.174 103 L CA 0.019 54.888 54.840 0.049 0.000 0.869 103 L CB -0.043 42.049 42.059 0.056 0.000 1.130 103 L HN 0.263 nan 8.230 nan 0.000 0.474 104 W N 5.584 126.885 121.300 0.003 0.000 2.627 104 W HA 0.474 5.134 4.660 0.000 0.000 0.339 104 W C -0.599 175.923 176.519 0.005 0.000 1.058 104 W CA -1.138 56.209 57.345 0.003 0.000 1.223 104 W CB 1.233 30.694 29.460 0.001 0.000 1.389 104 W HN 0.311 nan 8.180 nan 0.000 0.541 105 L N 1.907 123.244 121.223 0.189 0.000 2.350 105 L HA 0.229 4.569 4.340 0.000 0.000 0.275 105 L C 1.182 178.106 176.870 0.091 0.000 1.099 105 L CA 0.009 54.911 54.840 0.105 0.000 0.808 105 L CB 1.309 43.397 42.059 0.049 0.000 1.149 105 L HN 0.610 nan 8.230 nan 0.000 0.442 106 E N 0.949 121.198 120.200 0.080 0.000 2.357 106 E HA 0.084 4.434 4.350 0.000 0.000 0.202 106 E C -0.166 176.461 176.600 0.045 0.000 0.855 106 E CA 0.330 56.770 56.400 0.067 0.000 1.048 106 E CB 0.907 30.652 29.700 0.075 0.000 1.037 106 E HN 0.715 nan 8.360 nan 0.000 0.499 107 S N -0.623 115.106 115.700 0.050 0.000 2.587 107 S HA 0.428 4.898 4.470 0.000 0.000 0.269 107 S C -1.293 173.346 174.600 0.064 0.000 1.154 107 S CA -1.038 57.191 58.200 0.050 0.000 0.824 107 S CB 1.813 65.041 63.200 0.047 0.000 1.118 107 S HN 0.101 nan 8.310 nan 0.000 0.462 108 E N 0.747 120.993 120.200 0.077 0.000 2.238 108 E HA 0.632 4.982 4.350 0.000 0.000 0.267 108 E C -1.219 175.473 176.600 0.153 0.000 0.887 108 E CA -0.948 55.521 56.400 0.114 0.000 0.769 108 E CB 2.165 31.925 29.700 0.101 0.000 1.187 108 E HN 0.704 nan 8.360 nan 0.000 0.416 109 K N 1.376 121.897 120.400 0.201 0.000 2.546 109 K HA 0.274 4.594 4.320 0.000 0.000 0.264 109 K C -1.470 175.228 176.600 0.163 0.000 0.937 109 K CA -0.976 55.425 56.287 0.190 0.000 0.833 109 K CB 1.311 33.867 32.500 0.092 0.000 1.378 109 K HN 0.471 nan 8.250 nan 0.000 0.432 110 Y N 3.584 123.834 120.300 -0.082 0.000 2.402 110 Y HA 0.131 4.681 4.550 0.000 0.000 0.333 110 Y C 0.457 176.202 175.900 -0.258 0.000 1.076 110 Y CA -0.378 57.423 58.100 -0.498 0.000 1.299 110 Y CB 0.570 38.769 38.460 -0.434 0.000 1.197 110 Y HN 0.658 nan 8.280 nan 0.000 0.517 111 I N 4.306 124.383 120.570 -0.821 0.000 3.339 111 I HA 0.334 4.504 4.170 0.000 0.000 0.285 111 I C 1.155 176.851 176.117 -0.703 0.000 1.201 111 I CA 1.159 62.131 61.300 -0.546 0.000 1.434 111 I CB -0.660 37.151 38.000 -0.315 0.000 1.152 111 I HN 0.808 nan 8.210 nan 0.000 0.443 112 G N 0.692 108.764 108.800 -1.213 0.000 2.356 112 G HA2 0.049 4.009 3.960 0.000 0.000 0.288 112 G HA3 0.049 4.009 3.960 0.000 0.000 0.288 112 G C -1.360 173.297 174.900 -0.404 0.000 1.302 112 G CA -0.262 44.393 45.100 -0.742 0.000 0.887 112 G HN -0.028 nan 8.290 nan 0.000 0.521 113 D N -0.350 120.006 120.400 -0.073 0.000 2.673 113 D HA 0.540 5.180 4.640 0.000 0.000 0.278 113 D C 1.029 177.362 176.300 0.054 0.000 1.393 113 D CA 0.682 54.714 54.000 0.054 0.000 0.805 113 D CB 0.316 41.198 40.800 0.136 0.000 1.110 113 D HN 0.802 nan 8.370 nan 0.000 0.476 114 A N 0.483 123.322 122.820 0.033 0.000 2.540 114 A HA 0.450 4.770 4.320 0.000 0.000 0.239 114 A C 1.555 179.216 177.584 0.129 0.000 1.061 114 A CA 0.502 52.570 52.037 0.052 0.000 0.758 114 A CB -0.134 18.878 19.000 0.020 0.000 0.991 114 A HN 1.031 nan 8.150 nan 0.000 0.502 115 A N 2.822 125.706 122.820 0.107 0.000 2.816 115 A HA -0.201 4.119 4.320 0.000 0.000 0.270 115 A C 0.812 178.462 177.584 0.111 0.000 1.413 115 A CA 1.228 53.356 52.037 0.151 0.000 0.866 115 A CB -2.366 16.777 19.000 0.238 0.000 1.032 115 A HN 2.072 nan 8.150 nan 0.000 0.642 116 N N -3.165 115.552 118.700 0.029 0.000 2.776 116 N HA -0.178 4.562 4.740 0.000 0.000 0.249 116 N C -0.592 174.763 175.510 -0.258 0.000 1.111 116 N CA 1.963 54.950 53.050 -0.104 0.000 0.711 116 N CB -1.890 36.498 38.487 -0.164 0.000 1.065 116 N HN 0.770 nan 8.380 nan 0.000 0.556 117 F N 0.197 120.159 119.950 0.020 0.000 2.449 117 F HA 0.346 4.873 4.527 0.000 0.000 0.342 117 F C 0.822 176.642 175.800 0.035 0.000 1.127 117 F CA -0.804 57.216 58.000 0.032 0.000 0.975 117 F CB 1.085 40.101 39.000 0.026 0.000 1.146 117 F HN -0.070 nan 8.300 nan 0.000 0.444 118 C N 3.401 122.826 119.300 0.209 0.000 2.637 118 C HA 0.478 4.938 4.460 0.000 0.000 0.418 118 C C 0.383 175.466 174.990 0.156 0.000 1.319 118 C CA -0.733 58.401 59.018 0.193 0.000 1.949 118 C CB -0.444 27.456 27.740 0.268 0.000 2.639 118 C HN 0.744 nan 8.230 nan 0.000 0.594 119 R N 2.038 122.516 120.500 -0.036 0.000 2.476 119 R HA 0.529 4.869 4.340 0.000 0.000 0.305 119 R C -1.685 174.476 176.300 -0.232 0.000 0.965 119 R CA -0.334 55.716 56.100 -0.083 0.000 0.867 119 R CB 1.310 31.521 30.300 -0.150 0.000 1.176 119 R HN 0.700 nan 8.270 nan 0.000 0.447 120 Y N 0.799 121.107 120.300 0.013 0.000 2.361 120 Y HA 0.573 5.123 4.550 0.000 0.000 0.337 120 Y C -0.247 175.665 175.900 0.020 0.000 0.965 120 Y CA -0.767 57.357 58.100 0.040 0.000 1.091 120 Y CB 2.441 40.956 38.460 0.092 0.000 1.182 120 Y HN 0.686 nan 8.280 nan 0.000 0.450 121 A N 3.713 126.628 122.820 0.157 0.000 2.317 121 A HA 0.686 5.006 4.320 0.000 0.000 0.327 121 A C -1.713 175.941 177.584 0.116 0.000 1.178 121 A CA -0.624 51.473 52.037 0.101 0.000 0.817 121 A CB 0.905 19.931 19.000 0.044 0.000 1.189 121 A HN 0.644 nan 8.150 nan 0.000 0.489 122 L N 2.308 123.586 121.223 0.091 0.000 2.265 122 L HA 0.538 4.878 4.340 0.000 0.000 0.289 122 L C -1.270 175.640 176.870 0.066 0.000 1.033 122 L CA -0.243 54.644 54.840 0.078 0.000 0.814 122 L CB 1.062 43.160 42.059 0.066 0.000 1.203 122 L HN 0.560 nan 8.230 nan 0.000 0.423 123 D N 6.194 126.631 120.400 0.063 0.000 2.193 123 D HA 0.605 5.245 4.640 0.000 0.000 0.244 123 D C -0.388 175.949 176.300 0.061 0.000 1.064 123 D CA 0.240 54.273 54.000 0.055 0.000 0.845 123 D CB 1.626 42.454 40.800 0.047 0.000 1.148 123 D HN 0.526 nan 8.370 nan 0.000 0.464 124 M N 0.489 120.125 119.600 0.060 0.000 2.619 124 M HA 0.409 4.889 4.480 0.000 0.000 0.297 124 M C -0.279 176.061 176.300 0.067 0.000 1.229 124 M CA -0.815 54.531 55.300 0.077 0.000 0.860 124 M CB 2.703 35.347 32.600 0.074 0.000 1.741 124 M HN 0.249 nan 8.290 nan 0.000 0.462 125 T N -0.794 113.815 114.554 0.092 0.000 2.863 125 T HA 0.935 5.285 4.350 0.000 0.000 0.285 125 T C -0.820 173.872 174.700 -0.014 0.000 1.009 125 T CA -0.818 61.308 62.100 0.045 0.000 0.989 125 T CB 1.858 70.761 68.868 0.058 0.000 1.004 125 T HN 0.802 nan 8.240 nan 0.000 0.455 126 A N 1.481 124.263 122.820 -0.063 0.000 2.350 126 A HA 0.914 5.234 4.320 0.000 0.000 0.318 126 A C -0.133 177.351 177.584 -0.166 0.000 1.132 126 A CA -0.921 51.040 52.037 -0.126 0.000 0.811 126 A CB 1.767 20.718 19.000 -0.082 0.000 1.313 126 A HN 1.084 nan 8.150 nan 0.000 0.454 127 S N -0.737 114.840 115.700 -0.206 0.000 2.547 127 S HA 0.782 5.252 4.470 0.000 0.000 0.281 127 S C -0.652 173.868 174.600 -0.134 0.000 1.118 127 S CA -0.047 58.040 58.200 -0.189 0.000 0.947 127 S CB 1.699 64.739 63.200 -0.267 0.000 1.053 127 S HN 1.254 nan 8.310 nan 0.000 0.482 128 T N 2.744 117.246 114.554 -0.087 0.000 2.787 128 T HA 0.648 4.998 4.350 0.000 0.000 0.297 128 T C -2.082 172.626 174.700 0.014 0.000 1.221 128 T CA -0.460 61.618 62.100 -0.036 0.000 1.006 128 T CB 1.267 70.127 68.868 -0.013 0.000 1.328 128 T HN 0.520 nan 8.240 nan 0.000 0.509 129 L N 2.945 124.192 121.223 0.040 0.000 2.298 129 L HA 0.678 5.018 4.340 0.000 0.000 0.284 129 L C -1.045 175.902 176.870 0.129 0.000 1.013 129 L CA -0.698 54.186 54.840 0.073 0.000 0.824 129 L CB 0.701 42.771 42.059 0.019 0.000 1.221 129 L HN 0.644 nan 8.230 nan 0.000 0.418 130 F N 6.404 126.410 119.950 0.093 0.000 2.420 130 F HA 0.577 5.104 4.527 0.000 0.000 0.352 130 F C -0.438 175.392 175.800 0.050 0.000 1.108 130 F CA -0.387 57.676 58.000 0.105 0.000 1.162 130 F CB 0.486 39.608 39.000 0.204 0.000 1.118 130 F HN 0.331 nan 8.300 nan 0.000 0.510 131 I N 6.799 126.813 120.570 -0.927 0.000 2.411 131 I HA 0.400 4.570 4.170 0.000 0.000 0.284 131 I C -0.029 175.511 176.117 -0.962 0.000 1.012 131 I CA -0.900 59.985 61.300 -0.692 0.000 1.119 131 I CB 1.325 39.126 38.000 -0.332 0.000 1.261 131 I HN 0.791 nan 8.210 nan 0.000 0.448 132 A N 6.298 128.712 122.820 -0.676 0.000 2.425 132 A HA 0.272 4.592 4.320 0.000 0.000 0.242 132 A C 0.296 177.763 177.584 -0.196 0.000 1.077 132 A CA -0.316 51.512 52.037 -0.348 0.000 0.781 132 A CB 0.268 19.246 19.000 -0.037 0.000 1.020 132 A HN 0.652 nan 8.150 nan 0.000 0.494 133 E N 0.865 121.003 120.200 -0.102 0.000 2.373 133 E HA 0.182 4.532 4.350 0.000 0.000 0.267 133 E C 0.192 176.768 176.600 -0.041 0.000 1.032 133 E CA 0.138 56.501 56.400 -0.062 0.000 0.889 133 E CB 0.793 30.478 29.700 -0.024 0.000 0.984 133 E HN 0.741 nan 8.360 nan 0.000 0.425 134 Q N 0.000 119.777 119.800 -0.039 0.000 2.315 134 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 134 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 134 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 134 Q HN 0.000 nan 8.270 nan 0.000 0.481