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 1qo0_1_D DATA FIRST_RESID 2 DATA SEQUENCE SANSLLGSLR ELQVLVLNPP GEVSDALVLQ LIRIGCSVRQ CWPPPEAFDV DATA SEQUENCE PVDVVFTSIF QNRHHDEIAA LLAAGTPRTT LVALVEYESP AVLSQIIELE DATA SEQUENCE CHGVITQPLD AHRVLPVLVS ARRISEEMAK LKQKTEQLQD RIAGQARINQ DATA SEQUENCE AKVLLMQRHG WDEREAHQHL SREAMKRREP ILKIAQELL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 A N 2.509 125.329 122.820 -0.001 0.000 1.898 3 A HA -0.029 4.291 4.320 0.000 0.000 0.216 3 A C 1.831 179.416 177.584 0.001 0.000 1.181 3 A CA 1.843 53.880 52.037 0.001 0.000 0.620 3 A CB -1.041 17.960 19.000 0.002 0.000 0.819 3 A HN 0.690 nan 8.150 nan 0.000 0.442 4 N N 0.402 119.103 118.700 0.001 0.000 2.104 4 N HA -0.187 4.553 4.740 0.000 0.000 0.190 4 N C 1.999 177.509 175.510 0.001 0.000 1.024 4 N CA 2.255 55.306 53.050 0.001 0.000 0.853 4 N CB -0.101 38.386 38.487 0.001 0.000 1.008 4 N HN 0.545 nan 8.380 nan 0.000 0.424 5 S N 0.789 116.489 115.700 -0.000 0.000 2.395 5 S HA -0.022 4.448 4.470 0.000 0.000 0.225 5 S C 2.299 176.898 174.600 -0.001 0.000 1.027 5 S CA 0.130 58.329 58.200 -0.001 0.000 0.965 5 S CB -0.615 62.584 63.200 -0.002 0.000 0.812 5 S HN 0.351 nan 8.310 nan 0.000 0.482 6 L N 0.835 122.056 121.223 -0.002 0.000 2.012 6 L HA -0.053 4.287 4.340 0.000 0.000 0.210 6 L C 2.540 179.411 176.870 0.002 0.000 1.073 6 L CA 1.641 56.480 54.840 -0.003 0.000 0.748 6 L CB -0.414 41.642 42.059 -0.004 0.000 0.891 6 L HN 0.380 nan 8.230 nan 0.000 0.431 7 L N -0.746 120.479 121.223 0.004 0.000 2.046 7 L HA -0.148 4.192 4.340 0.000 0.000 0.208 7 L C 2.532 179.405 176.870 0.006 0.000 1.077 7 L CA 1.266 56.110 54.840 0.007 0.000 0.747 7 L CB -1.040 41.023 42.059 0.007 0.000 0.896 7 L HN 0.377 nan 8.230 nan 0.000 0.432 8 G N -0.838 107.964 108.800 0.004 0.000 2.509 8 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 8 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 8 G C 1.458 176.359 174.900 0.003 0.000 1.124 8 G CA 0.863 45.965 45.100 0.003 0.000 0.776 8 G HN 0.506 nan 8.290 nan 0.000 0.547 9 S N -0.099 115.602 115.700 0.002 0.000 2.572 9 S HA 0.281 4.751 4.470 0.000 0.000 0.228 9 S C 1.873 176.476 174.600 0.004 0.000 0.963 9 S CA -0.368 57.833 58.200 0.002 0.000 0.939 9 S CB 0.038 63.238 63.200 -0.001 0.000 0.804 9 S HN 0.246 nan 8.310 nan 0.000 0.480 10 L N 0.995 122.222 121.223 0.007 0.000 2.083 10 L HA -0.020 4.320 4.340 0.000 0.000 0.209 10 L C 2.702 179.579 176.870 0.012 0.000 1.083 10 L CA 1.185 56.033 54.840 0.013 0.000 0.752 10 L CB -0.488 41.581 42.059 0.018 0.000 0.899 10 L HN 0.316 nan 8.230 nan 0.000 0.433 11 R N 0.245 120.750 120.500 0.007 0.000 2.316 11 R HA -0.095 4.245 4.340 0.000 0.000 0.202 11 R C 1.373 177.675 176.300 0.004 0.000 1.029 11 R CA 0.635 56.738 56.100 0.005 0.000 1.018 11 R CB -0.088 30.214 30.300 0.003 0.000 0.888 11 R HN 0.540 nan 8.270 nan 0.000 0.471 12 E N 0.279 120.481 120.200 0.003 0.000 2.472 12 E HA 0.096 4.446 4.350 0.000 0.000 0.196 12 E C -0.036 176.564 176.600 0.001 0.000 1.033 12 E CA -0.174 56.227 56.400 0.001 0.000 0.886 12 E CB 0.363 30.063 29.700 -0.000 0.000 0.944 12 E HN 0.187 nan 8.360 nan 0.000 0.492 13 L N 1.727 122.953 121.223 0.005 0.000 2.456 13 L HA 0.068 4.408 4.340 0.000 0.000 0.272 13 L C 0.226 177.098 176.870 0.004 0.000 1.189 13 L CA 0.083 54.926 54.840 0.005 0.000 0.846 13 L CB 0.307 42.375 42.059 0.016 0.000 1.111 13 L HN -0.028 nan 8.230 nan 0.000 0.475 14 Q N 1.961 121.758 119.800 -0.006 0.000 2.372 14 Q HA 0.434 4.774 4.340 0.000 0.000 0.259 14 Q C -1.226 174.763 176.000 -0.018 0.000 0.993 14 Q CA -0.255 55.538 55.803 -0.017 0.000 0.854 14 Q CB 1.634 30.351 28.738 -0.036 0.000 1.231 14 Q HN 0.377 nan 8.270 nan 0.000 0.462 15 V N 4.481 124.401 119.914 0.010 0.000 2.513 15 V HA 0.503 4.623 4.120 0.000 0.000 0.299 15 V C -0.574 175.537 176.094 0.028 0.000 1.035 15 V CA -0.900 61.434 62.300 0.056 0.000 0.889 15 V CB 1.665 33.571 31.823 0.138 0.000 0.988 15 V HN 0.683 nan 8.190 nan 0.000 0.440 16 L N 4.652 125.894 121.223 0.031 0.000 2.333 16 L HA 0.624 4.964 4.340 0.000 0.000 0.280 16 L C -0.715 176.238 176.870 0.138 0.000 1.004 16 L CA -0.493 54.353 54.840 0.009 0.000 0.820 16 L CB 1.854 43.809 42.059 -0.172 0.000 1.247 16 L HN 0.480 nan 8.230 nan 0.000 0.416 17 V N 6.378 126.369 119.914 0.129 0.000 2.304 17 V HA 0.151 4.271 4.120 0.000 0.000 0.262 17 V C 0.103 176.321 176.094 0.207 0.000 1.061 17 V CA -0.386 62.016 62.300 0.170 0.000 0.872 17 V CB 1.085 32.949 31.823 0.069 0.000 1.077 17 V HN 0.494 nan 8.190 nan 0.000 0.480 18 L N 5.852 127.241 121.223 0.278 0.000 2.399 18 L HA 0.510 4.850 4.340 0.000 0.000 0.257 18 L C -0.226 176.937 176.870 0.487 0.000 1.236 18 L CA 0.689 55.763 54.840 0.390 0.000 1.144 18 L CB -0.726 41.565 42.059 0.387 0.000 1.379 18 L HN 0.697 nan 8.230 nan 0.000 0.414 19 N N 2.630 121.545 118.700 0.359 0.000 2.504 19 N HA 0.529 5.269 4.740 0.000 0.000 0.268 19 N C -2.977 172.324 175.510 -0.349 0.000 1.184 19 N CA -1.504 51.532 53.050 -0.024 0.000 0.875 19 N CB 2.298 40.806 38.487 0.034 0.000 1.630 19 N HN -0.041 nan 8.380 nan 0.000 0.486 20 P HA 0.128 nan 4.420 nan 0.000 0.266 20 P C -2.531 174.603 177.300 -0.277 0.000 1.193 20 P CA -0.458 62.131 63.100 -0.851 0.000 0.770 20 P CB -0.344 30.870 31.700 -0.809 0.000 0.836 21 P HA 0.247 nan 4.420 nan 0.000 0.267 21 P C 0.375 177.637 177.300 -0.064 0.000 1.200 21 P CA 0.770 63.842 63.100 -0.047 0.000 0.772 21 P CB 0.312 32.013 31.700 0.002 0.000 0.855 22 G N 1.334 110.107 108.800 -0.046 0.000 2.359 22 G HA2 -0.047 3.913 3.960 0.000 0.000 0.293 22 G HA3 -0.047 3.913 3.960 0.000 0.000 0.293 22 G C 0.297 175.172 174.900 -0.043 0.000 1.300 22 G CA -0.489 44.584 45.100 -0.045 0.000 0.888 22 G HN 0.333 nan 8.290 nan 0.000 0.541 23 E N -0.960 119.216 120.200 -0.040 0.000 2.085 23 E HA -0.103 4.247 4.350 0.000 0.000 0.194 23 E C 2.654 179.224 176.600 -0.050 0.000 0.994 23 E CA 1.777 58.153 56.400 -0.041 0.000 0.801 23 E CB -0.085 29.594 29.700 -0.036 0.000 0.743 23 E HN 0.322 nan 8.360 nan 0.000 0.453 24 V N 0.538 120.420 119.914 -0.054 0.000 2.237 24 V HA -0.278 3.842 4.120 0.000 0.000 0.245 24 V C 2.270 178.325 176.094 -0.066 0.000 1.046 24 V CA 1.974 64.238 62.300 -0.060 0.000 1.007 24 V CB -0.640 31.148 31.823 -0.059 0.000 0.638 24 V HN 0.207 nan 8.190 nan 0.000 0.445 25 S N -0.122 115.542 115.700 -0.061 0.000 2.365 25 S HA -0.255 4.215 4.470 0.000 0.000 0.225 25 S C 1.766 176.330 174.600 -0.060 0.000 1.039 25 S CA 1.798 59.966 58.200 -0.054 0.000 1.033 25 S CB -0.524 62.652 63.200 -0.040 0.000 0.887 25 S HN 0.626 nan 8.310 nan 0.000 0.447 26 D N 1.572 121.940 120.400 -0.053 0.000 2.092 26 D HA -0.071 4.569 4.640 0.000 0.000 0.193 26 D C 2.200 178.460 176.300 -0.065 0.000 0.994 26 D CA 1.462 55.432 54.000 -0.050 0.000 0.828 26 D CB -0.582 40.194 40.800 -0.041 0.000 0.963 26 D HN 0.393 nan 8.370 nan 0.000 0.450 27 A N 0.550 123.327 122.820 -0.072 0.000 1.902 27 A HA -0.137 4.183 4.320 0.000 0.000 0.217 27 A C 2.146 179.662 177.584 -0.112 0.000 1.181 27 A CA 1.022 53.008 52.037 -0.085 0.000 0.623 27 A CB -0.698 18.253 19.000 -0.081 0.000 0.818 27 A HN 0.230 nan 8.150 nan 0.000 0.443 28 L N -0.020 121.123 121.223 -0.133 0.000 2.017 28 L HA -0.101 4.239 4.340 0.000 0.000 0.208 28 L C 2.439 179.187 176.870 -0.202 0.000 1.073 28 L CA 1.923 56.642 54.840 -0.203 0.000 0.745 28 L CB -0.710 41.209 42.059 -0.234 0.000 0.894 28 L HN 0.160 nan 8.230 nan 0.000 0.432 29 V N -0.263 119.567 119.914 -0.141 0.000 2.287 29 V HA -0.318 3.802 4.120 0.000 0.000 0.248 29 V C 2.607 178.646 176.094 -0.092 0.000 1.053 29 V CA 2.027 64.264 62.300 -0.106 0.000 1.027 29 V CB -0.571 31.214 31.823 -0.063 0.000 0.646 29 V HN 0.441 nan 8.190 nan 0.000 0.447 30 L N -0.405 120.768 121.223 -0.083 0.000 2.083 30 L HA -0.229 4.111 4.340 0.000 0.000 0.209 30 L C 2.600 179.423 176.870 -0.079 0.000 1.083 30 L CA 1.733 56.531 54.840 -0.070 0.000 0.752 30 L CB -0.566 41.456 42.059 -0.061 0.000 0.899 30 L HN 0.363 nan 8.230 nan 0.000 0.433 31 Q N 0.442 120.179 119.800 -0.105 0.000 2.230 31 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 31 Q C 2.074 178.015 176.000 -0.098 0.000 0.963 31 Q CA 1.369 57.109 55.803 -0.105 0.000 0.866 31 Q CB -0.144 28.519 28.738 -0.126 0.000 0.931 31 Q HN 0.464 nan 8.270 nan 0.000 0.452 32 L N -0.513 120.637 121.223 -0.122 0.000 2.156 32 L HA -0.058 4.282 4.340 0.000 0.000 0.208 32 L C 2.051 178.890 176.870 -0.052 0.000 1.095 32 L CA 0.700 55.484 54.840 -0.094 0.000 0.770 32 L CB -0.256 41.728 42.059 -0.126 0.000 0.914 32 L HN 0.246 nan 8.230 nan 0.000 0.439 33 I N -0.704 119.835 120.570 -0.051 0.000 2.353 33 I HA -0.225 3.945 4.170 0.000 0.000 0.248 33 I C 2.637 178.737 176.117 -0.029 0.000 1.119 33 I CA 1.025 62.304 61.300 -0.034 0.000 1.417 33 I CB -0.242 37.738 38.000 -0.032 0.000 1.078 33 I HN 0.161 nan 8.210 nan 0.000 0.421 34 R N 0.683 121.162 120.500 -0.035 0.000 2.081 34 R HA -0.107 4.233 4.340 0.000 0.000 0.235 34 R C 2.317 178.605 176.300 -0.019 0.000 1.131 34 R CA 1.369 57.453 56.100 -0.027 0.000 0.960 34 R CB -0.381 29.899 30.300 -0.034 0.000 0.856 34 R HN 0.321 nan 8.270 nan 0.000 0.436 35 I N -0.616 119.942 120.570 -0.021 0.000 2.361 35 I HA -0.143 4.027 4.170 0.000 0.000 0.251 35 I C 1.515 177.630 176.117 -0.004 0.000 1.133 35 I CA 1.531 62.826 61.300 -0.008 0.000 1.413 35 I CB -0.030 37.966 38.000 -0.006 0.000 1.073 35 I HN 0.539 nan 8.210 nan 0.000 0.424 36 G N -0.643 108.152 108.800 -0.008 0.000 2.192 36 G HA2 -0.200 3.760 3.960 0.000 0.000 0.193 36 G HA3 -0.200 3.760 3.960 0.000 0.000 0.193 36 G C 0.360 175.260 174.900 -0.001 0.000 0.999 36 G CA -0.174 44.923 45.100 -0.005 0.000 0.659 36 G HN 0.305 nan 8.290 nan 0.000 0.503 37 C N 1.435 120.736 119.300 0.002 0.000 2.745 37 C HA 0.561 5.021 4.460 0.000 0.000 0.387 37 C C 1.518 176.509 174.990 0.002 0.000 1.312 37 C CA 0.312 59.335 59.018 0.008 0.000 2.204 37 C CB 0.885 28.638 27.740 0.022 0.000 2.686 37 C HN 0.555 nan 8.230 nan 0.000 0.705 38 S N 0.798 116.500 115.700 0.003 0.000 2.499 38 S HA 0.498 4.968 4.470 0.000 0.000 0.275 38 S C -0.396 174.203 174.600 -0.000 0.000 1.257 38 S CA -0.417 57.782 58.200 -0.002 0.000 1.050 38 S CB 0.501 63.699 63.200 -0.004 0.000 0.937 38 S HN 0.513 nan 8.310 nan 0.000 0.490 39 V N 5.007 124.918 119.914 -0.005 0.000 2.577 39 V HA 0.611 4.731 4.120 0.000 0.000 0.303 39 V C -0.173 175.919 176.094 -0.003 0.000 1.042 39 V CA -0.958 61.340 62.300 -0.004 0.000 0.872 39 V CB 1.703 33.514 31.823 -0.019 0.000 0.998 39 V HN 0.716 nan 8.190 nan 0.000 0.423 40 R N 2.537 123.038 120.500 0.002 0.000 2.888 40 R HA 0.653 4.993 4.340 0.000 0.000 0.266 40 R C -1.144 175.173 176.300 0.028 0.000 1.020 40 R CA -0.812 55.294 56.100 0.010 0.000 0.963 40 R CB 2.809 33.112 30.300 0.006 0.000 1.197 40 R HN 0.820 nan 8.270 nan 0.000 0.481 41 Q N 0.727 120.554 119.800 0.044 0.000 2.356 41 Q HA 0.488 4.828 4.340 0.000 0.000 0.270 41 Q C -1.603 174.461 176.000 0.108 0.000 1.058 41 Q CA -0.536 55.311 55.803 0.074 0.000 0.802 41 Q CB 2.384 31.153 28.738 0.052 0.000 1.303 41 Q HN 0.650 nan 8.270 nan 0.000 0.444 42 C N 4.854 124.255 119.300 0.168 0.000 2.888 42 C HA 0.822 5.282 4.460 0.000 0.000 0.308 42 C C -2.064 173.107 174.990 0.302 0.000 1.213 42 C CA -0.186 58.942 59.018 0.183 0.000 1.461 42 C CB 1.492 29.335 27.740 0.173 0.000 1.934 42 C HN 0.972 nan 8.230 nan 0.000 0.474 43 W N 7.166 128.459 121.300 -0.011 0.000 3.330 43 W HA 0.341 5.001 4.660 -0.000 0.000 0.306 43 W C -3.176 173.290 176.519 -0.088 0.000 1.100 43 W CA -0.431 56.871 57.345 -0.071 0.000 1.250 43 W CB 1.170 30.579 29.460 -0.085 0.000 1.026 43 W HN 0.737 nan 8.180 nan 0.000 0.356 44 P HA 0.539 nan 4.420 nan 0.000 0.292 44 P C -2.636 174.151 177.300 -0.855 0.000 1.308 44 P CA -1.553 60.735 63.100 -1.352 0.000 0.933 44 P CB 1.098 32.286 31.700 -0.852 0.000 1.217 45 P HA 0.091 nan 4.420 nan 0.000 0.263 45 P C -2.138 174.988 177.300 -0.291 0.000 1.195 45 P CA -0.543 62.284 63.100 -0.455 0.000 0.762 45 P CB -0.589 30.875 31.700 -0.392 0.000 0.799 46 P HA 0.129 nan 4.420 nan 0.000 0.307 46 P C 0.478 177.638 177.300 -0.233 0.000 1.306 46 P CA 0.031 63.019 63.100 -0.187 0.000 0.742 46 P CB 1.018 32.643 31.700 -0.124 0.000 1.349 47 E N -1.293 118.783 120.200 -0.207 0.000 2.413 47 E HA 0.366 4.716 4.350 0.000 0.000 0.203 47 E C 0.409 176.863 176.600 -0.243 0.000 0.957 47 E CA 0.066 56.348 56.400 -0.198 0.000 0.950 47 E CB 0.283 29.906 29.700 -0.129 0.000 0.957 47 E HN 0.484 nan 8.360 nan 0.000 0.497 48 A N 0.066 122.725 122.820 -0.269 0.000 2.606 48 A HA 0.515 4.835 4.320 0.000 0.000 0.293 48 A C -0.554 176.878 177.584 -0.255 0.000 1.082 48 A CA -0.689 51.190 52.037 -0.263 0.000 0.685 48 A CB 0.338 19.269 19.000 -0.114 0.000 1.284 48 A HN -0.069 nan 8.150 nan 0.000 0.408 49 F N 0.657 120.604 119.950 -0.006 0.000 2.128 49 F HA 0.191 4.718 4.527 -0.000 0.000 0.295 49 F C 2.408 178.207 175.800 -0.001 0.000 1.100 49 F CA 3.026 61.025 58.000 -0.001 0.000 1.260 49 F CB -0.356 38.648 39.000 0.008 0.000 1.009 49 F HN 1.077 nan 8.300 nan 0.000 0.476 50 D N -1.628 118.877 120.400 0.174 0.000 2.724 50 D HA -0.177 4.463 4.640 0.000 0.000 0.239 50 D C 0.268 176.621 176.300 0.089 0.000 0.968 50 D CA 0.770 54.832 54.000 0.103 0.000 1.859 50 D CB -1.537 39.318 40.800 0.092 0.000 1.327 50 D HN 0.067 nan 8.370 nan 0.000 0.636 51 V N 2.042 122.016 119.914 0.099 0.000 2.628 51 V HA 0.695 4.815 4.120 0.000 0.000 0.306 51 V C -2.255 173.867 176.094 0.047 0.000 1.045 51 V CA -1.284 61.048 62.300 0.054 0.000 0.905 51 V CB 1.464 33.304 31.823 0.027 0.000 0.997 51 V HN 0.550 nan 8.190 nan 0.000 0.436 52 P HA 0.093 nan 4.420 nan 0.000 0.263 52 P C -1.036 176.237 177.300 -0.046 0.000 1.175 52 P CA 0.312 63.419 63.100 0.012 0.000 0.761 52 P CB 0.314 32.018 31.700 0.007 0.000 0.794 53 V N 3.617 123.483 119.914 -0.080 0.000 2.577 53 V HA 0.161 4.281 4.120 0.000 0.000 0.303 53 V C 0.461 176.499 176.094 -0.094 0.000 1.042 53 V CA -0.227 61.971 62.300 -0.171 0.000 0.872 53 V CB 1.971 33.519 31.823 -0.458 0.000 0.998 53 V HN 0.526 nan 8.190 nan 0.000 0.423 54 D N 2.354 122.712 120.400 -0.069 0.000 2.277 54 D HA 0.129 4.769 4.640 0.000 0.000 0.209 54 D C 0.149 176.422 176.300 -0.046 0.000 0.970 54 D CA 1.132 55.106 54.000 -0.042 0.000 0.874 54 D CB 1.416 42.200 40.800 -0.027 0.000 0.982 54 D HN 0.328 nan 8.370 nan 0.000 0.504 55 V N 1.371 121.255 119.914 -0.049 0.000 2.733 55 V HA 0.281 4.401 4.120 0.000 0.000 0.306 55 V C -0.423 175.640 176.094 -0.051 0.000 1.084 55 V CA -0.822 61.441 62.300 -0.061 0.000 0.905 55 V CB 2.922 34.723 31.823 -0.036 0.000 1.010 55 V HN -0.271 nan 8.190 nan 0.000 0.424 56 V N 4.750 124.610 119.914 -0.090 0.000 2.495 56 V HA 0.581 4.701 4.120 0.000 0.000 0.298 56 V C -0.901 175.122 176.094 -0.117 0.000 1.031 56 V CA -0.496 61.794 62.300 -0.017 0.000 0.871 56 V CB 1.747 33.600 31.823 0.050 0.000 0.988 56 V HN 0.670 nan 8.190 nan 0.000 0.432 57 F N 2.610 122.600 119.950 0.066 0.000 2.444 57 F HA 0.719 5.247 4.527 0.000 0.000 0.342 57 F C 0.489 176.355 175.800 0.111 0.000 1.121 57 F CA -0.124 57.918 58.000 0.071 0.000 0.997 57 F CB 2.134 41.161 39.000 0.045 0.000 1.130 57 F HN 0.506 nan 8.300 nan 0.000 0.454 58 T N 1.100 115.805 114.554 0.251 0.000 2.812 58 T HA 0.677 5.027 4.350 0.000 0.000 0.294 58 T C -0.676 174.119 174.700 0.158 0.000 1.159 58 T CA -0.403 61.861 62.100 0.274 0.000 1.008 58 T CB 1.390 70.451 68.868 0.322 0.000 1.289 58 T HN 0.484 nan 8.240 nan 0.000 0.514 59 S N 0.637 116.381 115.700 0.074 0.000 2.766 59 S HA 0.712 5.182 4.470 0.000 0.000 0.307 59 S C -0.801 173.495 174.600 -0.507 0.000 1.121 59 S CA -0.769 57.253 58.200 -0.298 0.000 0.980 59 S CB 0.792 63.663 63.200 -0.549 0.000 1.159 59 S HN 0.593 nan 8.310 nan 0.000 0.546 60 I N 2.586 122.836 120.570 -0.534 0.000 2.328 60 I HA 0.365 4.535 4.170 0.000 0.000 0.287 60 I C -1.292 174.583 176.117 -0.404 0.000 1.012 60 I CA -0.194 60.941 61.300 -0.275 0.000 1.195 60 I CB -0.184 37.768 38.000 -0.080 0.000 1.350 60 I HN 0.417 nan 8.210 nan 0.000 0.464 61 F N 4.312 124.391 119.950 0.214 0.000 2.443 61 F HA 0.424 4.951 4.527 0.000 0.000 0.335 61 F C 0.640 176.509 175.800 0.114 0.000 1.104 61 F CA -0.903 57.211 58.000 0.190 0.000 1.013 61 F CB 1.111 40.301 39.000 0.317 0.000 1.136 61 F HN 0.307 nan 8.300 nan 0.000 0.470 62 Q N 3.387 123.322 119.800 0.225 0.000 2.771 62 Q HA 0.329 4.669 4.340 0.000 0.000 0.239 62 Q C -0.905 175.173 176.000 0.129 0.000 1.231 62 Q CA -0.399 55.464 55.803 0.100 0.000 1.056 62 Q CB 0.146 28.895 28.738 0.018 0.000 1.284 62 Q HN 0.718 nan 8.270 nan 0.000 0.558 63 N N -2.079 116.712 118.700 0.151 0.000 3.439 63 N HA -0.027 4.713 4.740 0.000 0.000 0.285 63 N C -0.141 175.394 175.510 0.041 0.000 1.386 63 N CA -0.848 52.248 53.050 0.077 0.000 0.824 63 N CB 0.292 38.826 38.487 0.078 0.000 1.632 63 N HN 0.128 nan 8.380 nan 0.000 0.421 64 R N -0.683 119.740 120.500 -0.128 0.000 2.328 64 R HA -0.001 4.339 4.340 0.000 0.000 0.207 64 R C 0.014 176.202 176.300 -0.186 0.000 1.056 64 R CA 0.955 56.952 56.100 -0.171 0.000 1.016 64 R CB -0.653 29.507 30.300 -0.233 0.000 0.872 64 R HN 0.589 nan 8.270 nan 0.000 0.471 65 H N -0.314 118.781 119.070 0.042 0.000 2.502 65 H HA -0.064 4.492 4.556 -0.000 0.000 0.283 65 H C 1.507 176.899 175.328 0.108 0.000 1.015 65 H CA 1.359 57.382 56.048 -0.041 0.000 1.298 65 H CB -0.340 29.315 29.762 -0.179 0.000 1.411 65 H HN 0.474 nan 8.280 nan 0.000 0.556 66 H N 1.313 120.538 119.070 0.259 0.000 2.267 66 H HA -0.117 4.439 4.556 -0.000 0.000 0.297 66 H C 1.594 177.001 175.328 0.132 0.000 1.080 66 H CA 1.990 58.186 56.048 0.247 0.000 1.278 66 H CB 0.165 30.049 29.762 0.203 0.000 1.365 66 H HN 0.134 nan 8.280 nan 0.000 0.489 67 D N 0.128 120.578 120.400 0.082 0.000 2.117 67 D HA -0.126 4.514 4.640 0.000 0.000 0.197 67 D C 2.115 178.384 176.300 -0.052 0.000 0.987 67 D CA 1.325 55.326 54.000 0.002 0.000 0.829 67 D CB -0.220 40.601 40.800 0.034 0.000 0.961 67 D HN 0.610 nan 8.370 nan 0.000 0.460 68 E N 0.252 120.429 120.200 -0.039 0.000 2.038 68 E HA -0.149 4.201 4.350 0.000 0.000 0.195 68 E C 2.350 178.901 176.600 -0.082 0.000 1.000 68 E CA 0.685 57.045 56.400 -0.067 0.000 0.803 68 E CB -0.108 29.556 29.700 -0.061 0.000 0.750 68 E HN 0.279 nan 8.360 nan 0.000 0.448 69 I N 1.237 121.778 120.570 -0.049 0.000 2.226 69 I HA -0.296 3.874 4.170 0.000 0.000 0.245 69 I C 2.527 178.599 176.117 -0.074 0.000 1.100 69 I CA 1.092 62.378 61.300 -0.024 0.000 1.374 69 I CB -0.350 37.706 38.000 0.092 0.000 1.057 69 I HN 0.097 nan 8.210 nan 0.000 0.413 70 A N 0.742 123.467 122.820 -0.159 0.000 1.865 70 A HA -0.237 4.083 4.320 0.000 0.000 0.217 70 A C 2.549 180.084 177.584 -0.081 0.000 1.191 70 A CA 2.238 54.186 52.037 -0.149 0.000 0.623 70 A CB -1.107 17.772 19.000 -0.201 0.000 0.826 70 A HN 0.435 nan 8.150 nan 0.000 0.444 71 A N -0.641 122.131 122.820 -0.080 0.000 1.902 71 A HA -0.032 4.288 4.320 0.000 0.000 0.217 71 A C 2.147 179.677 177.584 -0.089 0.000 1.181 71 A CA 1.792 53.786 52.037 -0.070 0.000 0.623 71 A CB -0.704 18.254 19.000 -0.070 0.000 0.818 71 A HN 0.821 nan 8.150 nan 0.000 0.443 72 L N -0.156 120.993 121.223 -0.123 0.000 2.013 72 L HA -0.144 4.196 4.340 0.000 0.000 0.212 72 L C 2.080 178.875 176.870 -0.125 0.000 1.073 72 L CA 1.991 56.712 54.840 -0.200 0.000 0.753 72 L CB -0.485 41.410 42.059 -0.273 0.000 0.890 72 L HN 0.402 nan 8.230 nan 0.000 0.432 73 L N -1.014 120.191 121.223 -0.031 0.000 2.492 73 L HA 0.094 4.434 4.340 0.000 0.000 0.223 73 L C 2.479 179.362 176.870 0.022 0.000 1.132 73 L CA 0.514 55.381 54.840 0.044 0.000 0.850 73 L CB -0.760 41.346 42.059 0.078 0.000 0.966 73 L HN 0.323 nan 8.230 nan 0.000 0.454 74 A N 0.454 123.267 122.820 -0.010 0.000 1.929 74 A HA 0.002 4.322 4.320 0.000 0.000 0.216 74 A C 2.432 180.014 177.584 -0.002 0.000 1.176 74 A CA 1.480 53.514 52.037 -0.005 0.000 0.628 74 A CB -0.352 18.637 19.000 -0.017 0.000 0.816 74 A HN 0.340 nan 8.150 nan 0.000 0.444 75 A N -0.420 122.389 122.820 -0.018 0.000 2.178 75 A HA 0.453 4.773 4.320 0.000 0.000 0.211 75 A C 1.483 179.068 177.584 0.002 0.000 1.157 75 A CA 0.811 52.837 52.037 -0.018 0.000 0.780 75 A CB -0.795 18.178 19.000 -0.045 0.000 0.828 75 A HN 0.651 nan 8.150 nan 0.000 0.476 76 G N -0.234 108.579 108.800 0.022 0.000 2.621 76 G HA2 0.391 4.351 3.960 0.000 0.000 0.271 76 G HA3 0.391 4.351 3.960 0.000 0.000 0.271 76 G C 0.314 175.257 174.900 0.073 0.000 1.236 76 G CA 0.301 45.444 45.100 0.072 0.000 0.958 76 G HN 0.474 nan 8.290 nan 0.000 0.512 77 T N -0.056 114.552 114.554 0.089 0.000 2.829 77 T HA 0.218 4.568 4.350 0.000 0.000 0.293 77 T C -1.077 173.661 174.700 0.062 0.000 0.970 77 T CA -0.890 61.248 62.100 0.063 0.000 1.168 77 T CB 1.470 70.372 68.868 0.057 0.000 0.911 77 T HN 0.344 nan 8.240 nan 0.000 0.535 78 P HA -0.153 nan 4.420 nan 0.000 0.218 78 P C 1.157 178.483 177.300 0.044 0.000 1.146 78 P CA 0.968 64.102 63.100 0.056 0.000 0.813 78 P CB 0.157 31.882 31.700 0.043 0.000 0.778 79 R N -0.531 119.979 120.500 0.018 0.000 2.323 79 R HA 0.076 4.416 4.340 0.000 0.000 0.198 79 R C 0.305 176.591 176.300 -0.023 0.000 0.988 79 R CA 0.377 56.466 56.100 -0.019 0.000 1.041 79 R CB -0.605 29.682 30.300 -0.022 0.000 0.926 79 R HN 0.167 nan 8.270 nan 0.000 0.476 80 T N 2.196 116.763 114.554 0.022 0.000 2.751 80 T HA 0.040 4.390 4.350 0.000 0.000 0.290 80 T C 0.290 175.012 174.700 0.037 0.000 0.919 80 T CA 0.423 62.539 62.100 0.026 0.000 1.136 80 T CB 0.978 69.886 68.868 0.067 0.000 0.875 80 T HN 0.052 nan 8.240 nan 0.000 0.532 81 T N 4.523 119.058 114.554 -0.032 0.000 2.930 81 T HA 0.306 4.656 4.350 0.000 0.000 0.306 81 T C -0.102 174.645 174.700 0.078 0.000 1.045 81 T CA -0.452 61.636 62.100 -0.020 0.000 1.134 81 T CB 0.401 69.197 68.868 -0.120 0.000 0.961 81 T HN 0.291 nan 8.240 nan 0.000 0.545 82 L N 4.657 126.057 121.223 0.296 0.000 2.349 82 L HA 0.643 4.983 4.340 0.000 0.000 0.278 82 L C -1.151 175.668 176.870 -0.084 0.000 0.996 82 L CA -0.523 54.334 54.840 0.029 0.000 0.825 82 L CB 1.572 43.626 42.059 -0.009 0.000 1.243 82 L HN 0.447 nan 8.230 nan 0.000 0.412 83 V N 4.694 124.461 119.914 -0.244 0.000 2.487 83 V HA 0.844 4.964 4.120 0.000 0.000 0.298 83 V C 0.080 176.129 176.094 -0.074 0.000 1.028 83 V CA -0.485 61.670 62.300 -0.241 0.000 0.860 83 V CB 1.462 32.950 31.823 -0.559 0.000 0.991 83 V HN 0.932 nan 8.190 nan 0.000 0.427 84 A N 5.861 128.681 122.820 0.001 0.000 2.305 84 A HA 0.844 5.164 4.320 0.000 0.000 0.322 84 A C -0.584 177.038 177.584 0.063 0.000 1.187 84 A CA -0.571 51.491 52.037 0.042 0.000 0.825 84 A CB 0.648 19.665 19.000 0.028 0.000 1.164 84 A HN 0.828 nan 8.150 nan 0.000 0.498 85 L N 3.121 124.381 121.223 0.061 0.000 2.265 85 L HA 0.460 4.800 4.340 0.000 0.000 0.288 85 L C -0.741 176.118 176.870 -0.019 0.000 1.058 85 L CA -0.588 54.272 54.840 0.033 0.000 0.809 85 L CB 0.901 42.973 42.059 0.021 0.000 1.179 85 L HN 0.430 nan 8.230 nan 0.000 0.429 86 V N 2.352 122.258 119.914 -0.014 0.000 2.604 86 V HA 0.288 4.408 4.120 0.000 0.000 0.305 86 V C 0.395 176.459 176.094 -0.049 0.000 1.043 86 V CA -0.508 61.780 62.300 -0.019 0.000 0.888 86 V CB 2.150 33.973 31.823 0.001 0.000 0.995 86 V HN 0.848 nan 8.190 nan 0.000 0.429 87 E N 1.653 121.814 120.200 -0.064 0.000 2.572 87 E HA 0.245 4.596 4.350 0.000 0.000 0.220 87 E C -0.924 175.439 176.600 -0.395 0.000 0.945 87 E CA -0.045 56.224 56.400 -0.219 0.000 1.070 87 E CB 0.701 30.231 29.700 -0.284 0.000 1.090 87 E HN 0.746 nan 8.360 nan 0.000 0.506 88 Y N -0.100 120.180 120.300 -0.034 0.000 2.536 88 Y HA 0.317 4.867 4.550 -0.000 0.000 0.347 88 Y C 0.358 176.245 175.900 -0.022 0.000 1.000 88 Y CA -0.714 57.370 58.100 -0.027 0.000 1.051 88 Y CB 1.913 40.356 38.460 -0.029 0.000 1.259 88 Y HN -0.122 nan 8.280 nan 0.000 0.468 89 E N 0.155 120.438 120.200 0.138 0.000 2.548 89 E HA 0.129 4.479 4.350 0.000 0.000 0.206 89 E C -0.269 176.374 176.600 0.073 0.000 1.005 89 E CA -0.150 56.294 56.400 0.073 0.000 0.951 89 E CB 0.518 30.241 29.700 0.038 0.000 1.035 89 E HN 0.535 nan 8.360 nan 0.000 0.470 90 S N 0.714 116.474 115.700 0.099 0.000 2.632 90 S HA 0.170 4.640 4.470 0.000 0.000 0.267 90 S C -1.873 172.738 174.600 0.018 0.000 1.276 90 S CA -1.246 56.983 58.200 0.048 0.000 0.998 90 S CB 1.033 64.256 63.200 0.039 0.000 0.953 90 S HN -0.207 nan 8.310 nan 0.000 0.547 91 P HA -0.077 nan 4.420 nan 0.000 0.215 91 P C 1.522 178.809 177.300 -0.021 0.000 1.153 91 P CA 1.795 64.891 63.100 -0.007 0.000 0.853 91 P CB -0.234 31.461 31.700 -0.008 0.000 0.788 92 A N -0.757 122.040 122.820 -0.039 0.000 1.930 92 A HA -0.128 4.192 4.320 0.000 0.000 0.217 92 A C 2.350 179.895 177.584 -0.065 0.000 1.175 92 A CA 1.616 53.618 52.037 -0.057 0.000 0.627 92 A CB -1.621 17.334 19.000 -0.075 0.000 0.815 92 A HN 0.034 nan 8.150 nan 0.000 0.443 93 V N 0.225 120.107 119.914 -0.053 0.000 2.307 93 V HA -0.235 3.885 4.120 0.000 0.000 0.245 93 V C 2.529 178.615 176.094 -0.012 0.000 1.045 93 V CA 1.904 64.184 62.300 -0.034 0.000 1.024 93 V CB -0.729 31.107 31.823 0.020 0.000 0.651 93 V HN 0.579 nan 8.190 nan 0.000 0.449 94 L N -0.311 120.914 121.223 0.003 0.000 2.191 94 L HA -0.139 4.201 4.340 0.000 0.000 0.212 94 L C 2.547 179.418 176.870 0.002 0.000 1.103 94 L CA 1.344 56.189 54.840 0.008 0.000 0.769 94 L CB -0.614 41.451 42.059 0.011 0.000 0.908 94 L HN 0.297 nan 8.230 nan 0.000 0.438 95 S N -0.660 115.034 115.700 -0.010 0.000 2.383 95 S HA -0.172 4.298 4.470 0.000 0.000 0.227 95 S C 1.943 176.542 174.600 -0.001 0.000 1.026 95 S CA 0.990 59.185 58.200 -0.008 0.000 0.981 95 S CB -0.091 63.098 63.200 -0.018 0.000 0.818 95 S HN 0.459 nan 8.310 nan 0.000 0.472 96 Q N 0.485 120.267 119.800 -0.029 0.000 2.084 96 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 96 Q C 2.108 178.163 176.000 0.091 0.000 0.978 96 Q CA 1.326 57.117 55.803 -0.020 0.000 0.844 96 Q CB -0.401 28.229 28.738 -0.180 0.000 0.898 96 Q HN 0.515 nan 8.270 nan 0.000 0.426 97 I N 0.479 121.079 120.570 0.050 0.000 2.179 97 I HA -0.300 3.870 4.170 0.000 0.000 0.242 97 I C 2.181 178.315 176.117 0.028 0.000 1.088 97 I CA 1.185 62.512 61.300 0.045 0.000 1.357 97 I CB -0.237 37.777 38.000 0.023 0.000 1.051 97 I HN 0.187 nan 8.210 nan 0.000 0.409 98 I N 0.388 120.970 120.570 0.020 0.000 2.179 98 I HA -0.278 3.892 4.170 0.000 0.000 0.242 98 I C 2.404 178.532 176.117 0.017 0.000 1.088 98 I CA 1.569 62.875 61.300 0.010 0.000 1.357 98 I CB -0.393 37.612 38.000 0.009 0.000 1.051 98 I HN 0.224 nan 8.210 nan 0.000 0.409 99 E N 0.718 120.943 120.200 0.043 0.000 2.106 99 E HA -0.150 4.200 4.350 0.000 0.000 0.192 99 E C 2.238 178.871 176.600 0.055 0.000 0.984 99 E CA 0.949 57.384 56.400 0.058 0.000 0.806 99 E CB -0.032 29.724 29.700 0.094 0.000 0.750 99 E HN 0.440 nan 8.360 nan 0.000 0.458 100 L N 0.663 121.928 121.223 0.069 0.000 2.376 100 L HA -0.070 4.270 4.340 0.000 0.000 0.219 100 L C 0.030 176.875 176.870 -0.041 0.000 1.133 100 L CA 0.514 55.367 54.840 0.023 0.000 0.816 100 L CB -0.370 41.718 42.059 0.048 0.000 0.933 100 L HN 0.134 nan 8.230 nan 0.000 0.449 101 E N -0.770 119.397 120.200 -0.056 0.000 2.246 101 E HA -0.205 4.145 4.350 0.000 0.000 0.211 101 E C -0.058 176.380 176.600 -0.270 0.000 1.278 101 E CA -0.097 56.228 56.400 -0.124 0.000 0.694 101 E CB -2.009 27.626 29.700 -0.109 0.000 1.166 101 E HN 0.421 nan 8.360 nan 0.000 0.370 102 C N -0.145 119.036 119.300 -0.198 0.000 2.727 102 C HA 0.040 4.500 4.460 0.000 0.000 0.401 102 C C 1.748 176.542 174.990 -0.327 0.000 1.294 102 C CA 0.036 58.912 59.018 -0.237 0.000 2.134 102 C CB -0.109 27.578 27.740 -0.089 0.000 2.724 102 C HN 0.528 nan 8.230 nan 0.000 0.677 103 H N -0.490 118.560 119.070 -0.033 0.000 2.575 103 H HA 0.379 4.935 4.556 -0.000 0.000 0.267 103 H C 1.012 176.320 175.328 -0.033 0.000 0.966 103 H CA 0.674 56.703 56.048 -0.032 0.000 1.165 103 H CB 0.335 30.070 29.762 -0.045 0.000 1.433 103 H HN 0.850 nan 8.280 nan 0.000 0.544 104 G N 0.115 108.938 108.800 0.037 0.000 2.579 104 G HA2 0.438 4.398 3.960 0.000 0.000 0.292 104 G HA3 0.438 4.398 3.960 0.000 0.000 0.292 104 G C -1.548 173.358 174.900 0.010 0.000 1.484 104 G CA -0.296 44.818 45.100 0.025 0.000 0.813 104 G HN 0.222 nan 8.290 nan 0.000 0.515 105 V N -1.864 118.067 119.914 0.028 0.000 3.040 105 V HA 0.907 5.027 4.120 0.000 0.000 0.312 105 V C -0.705 175.423 176.094 0.057 0.000 1.115 105 V CA -1.301 61.020 62.300 0.035 0.000 0.998 105 V CB 1.993 33.830 31.823 0.023 0.000 1.042 105 V HN 0.791 nan 8.190 nan 0.000 0.433 106 I N 2.433 123.042 120.570 0.065 0.000 2.497 106 I HA 0.449 4.619 4.170 0.000 0.000 0.284 106 I C 0.250 176.385 176.117 0.029 0.000 1.060 106 I CA -0.340 60.997 61.300 0.063 0.000 1.071 106 I CB 2.365 40.422 38.000 0.095 0.000 1.216 106 I HN 0.976 nan 8.210 nan 0.000 0.442 107 T N 2.456 117.017 114.554 0.013 0.000 2.910 107 T HA 0.412 4.762 4.350 0.000 0.000 0.293 107 T C -0.120 174.566 174.700 -0.024 0.000 1.015 107 T CA -0.685 61.408 62.100 -0.012 0.000 1.094 107 T CB 1.150 70.008 68.868 -0.017 0.000 0.968 107 T HN 0.502 nan 8.240 nan 0.000 0.521 108 Q N 1.942 121.712 119.800 -0.050 0.000 2.221 108 Q HA 0.423 4.763 4.340 0.000 0.000 0.242 108 Q C -2.120 173.839 176.000 -0.068 0.000 0.940 108 Q CA -2.058 53.709 55.803 -0.059 0.000 0.896 108 Q CB 0.583 29.275 28.738 -0.077 0.000 1.226 108 Q HN 0.605 nan 8.270 nan 0.000 0.463 109 P HA 0.088 nan 4.420 nan 0.000 0.276 109 P C -0.774 176.504 177.300 -0.036 0.000 1.235 109 P CA -0.436 62.635 63.100 -0.049 0.000 0.772 109 P CB 0.473 32.147 31.700 -0.043 0.000 0.871 110 L N 3.180 124.379 121.223 -0.039 0.000 2.483 110 L HA 0.259 4.599 4.340 0.000 0.000 0.275 110 L C -0.122 176.719 176.870 -0.048 0.000 1.220 110 L CA 0.810 55.627 54.840 -0.038 0.000 0.833 110 L CB 0.002 42.032 42.059 -0.049 0.000 1.102 110 L HN 0.573 nan 8.230 nan 0.000 0.490 111 D N 2.070 122.437 120.400 -0.055 0.000 2.599 111 D HA 0.500 5.140 4.640 0.000 0.000 0.252 111 D C 0.216 176.426 176.300 -0.150 0.000 1.232 111 D CA -0.152 53.792 54.000 -0.093 0.000 0.819 111 D CB 1.158 41.924 40.800 -0.058 0.000 1.401 111 D HN 0.602 nan 8.370 nan 0.000 0.429 112 A N 0.018 122.680 122.820 -0.263 0.000 1.940 112 A HA -0.241 4.079 4.320 0.000 0.000 0.219 112 A C 1.653 179.092 177.584 -0.242 0.000 1.176 112 A CA 1.433 53.306 52.037 -0.275 0.000 0.631 112 A CB -1.147 17.665 19.000 -0.313 0.000 0.814 112 A HN 0.713 nan 8.150 nan 0.000 0.446 113 H N -0.188 118.873 119.070 -0.016 0.000 2.489 113 H HA -0.056 4.500 4.556 -0.000 0.000 0.293 113 H C 1.893 177.221 175.328 -0.000 0.000 1.066 113 H CA 1.480 57.523 56.048 -0.008 0.000 1.305 113 H CB -0.171 29.587 29.762 -0.007 0.000 1.386 113 H HN 0.568 nan 8.280 nan 0.000 0.551 114 R N 0.263 120.812 120.500 0.082 0.000 2.246 114 R HA 0.045 4.385 4.340 0.000 0.000 0.199 114 R C 2.162 178.497 176.300 0.058 0.000 0.984 114 R CA 0.302 56.442 56.100 0.066 0.000 1.015 114 R CB 0.284 30.612 30.300 0.045 0.000 0.930 114 R HN 0.082 nan 8.270 nan 0.000 0.475 115 V N 1.300 121.232 119.914 0.029 0.000 2.283 115 V HA -0.202 3.918 4.120 0.000 0.000 0.243 115 V C 2.135 178.276 176.094 0.079 0.000 1.039 115 V CA 1.361 63.684 62.300 0.038 0.000 1.016 115 V CB -0.410 31.381 31.823 -0.054 0.000 0.650 115 V HN 0.170 nan 8.190 nan 0.000 0.449 116 L N 0.962 122.217 121.223 0.054 0.000 2.017 116 L HA -0.033 4.307 4.340 0.000 0.000 0.208 116 L C -0.131 176.778 176.870 0.065 0.000 1.073 116 L CA 2.370 57.246 54.840 0.059 0.000 0.745 116 L CB -1.665 40.418 42.059 0.040 0.000 0.894 116 L HN 0.260 nan 8.230 nan 0.000 0.432 117 P HA -0.128 nan 4.420 nan 0.000 0.215 117 P C 2.050 179.386 177.300 0.060 0.000 1.153 117 P CA 1.293 64.424 63.100 0.053 0.000 0.853 117 P CB 0.016 31.745 31.700 0.048 0.000 0.788 118 V N -0.475 119.488 119.914 0.080 0.000 2.379 118 V HA -0.179 3.941 4.120 0.000 0.000 0.245 118 V C 2.362 178.512 176.094 0.093 0.000 1.044 118 V CA 1.375 63.728 62.300 0.088 0.000 1.036 118 V CB -1.178 30.715 31.823 0.116 0.000 0.664 118 V HN 0.050 nan 8.190 nan 0.000 0.453 119 L N -0.017 121.289 121.223 0.138 0.000 2.046 119 L HA -0.107 4.233 4.340 0.000 0.000 0.208 119 L C 2.300 179.206 176.870 0.061 0.000 1.077 119 L CA 1.994 56.915 54.840 0.135 0.000 0.747 119 L CB -0.555 41.632 42.059 0.214 0.000 0.896 119 L HN 0.109 nan 8.230 nan 0.000 0.432 120 V N -0.139 119.807 119.914 0.053 0.000 2.323 120 V HA -0.223 3.897 4.120 0.000 0.000 0.244 120 V C 2.723 178.827 176.094 0.017 0.000 1.041 120 V CA 1.713 64.031 62.300 0.029 0.000 1.025 120 V CB -0.775 31.065 31.823 0.028 0.000 0.656 120 V HN 0.732 nan 8.190 nan 0.000 0.451 121 S N 1.243 116.957 115.700 0.024 0.000 2.382 121 S HA -0.149 4.321 4.470 0.000 0.000 0.228 121 S C 2.106 176.713 174.600 0.013 0.000 1.027 121 S CA 1.326 59.537 58.200 0.018 0.000 0.991 121 S CB -0.633 62.583 63.200 0.025 0.000 0.823 121 S HN 0.566 nan 8.310 nan 0.000 0.469 122 A N 2.236 125.066 122.820 0.016 0.000 1.930 122 A HA 0.040 4.360 4.320 0.000 0.000 0.217 122 A C 2.267 179.821 177.584 -0.051 0.000 1.175 122 A CA 1.595 53.640 52.037 0.013 0.000 0.627 122 A CB -0.650 18.357 19.000 0.013 0.000 0.815 122 A HN 0.440 nan 8.150 nan 0.000 0.443 123 R N 0.198 120.668 120.500 -0.051 0.000 2.081 123 R HA -0.071 4.269 4.340 0.000 0.000 0.235 123 R C 2.272 178.524 176.300 -0.080 0.000 1.131 123 R CA 1.878 57.931 56.100 -0.079 0.000 0.960 123 R CB -0.629 29.647 30.300 -0.041 0.000 0.856 123 R HN 0.548 nan 8.270 nan 0.000 0.436 124 R N 0.052 120.525 120.500 -0.046 0.000 2.083 124 R HA -0.126 4.214 4.340 0.000 0.000 0.237 124 R C 2.204 178.473 176.300 -0.052 0.000 1.137 124 R CA 2.078 58.155 56.100 -0.037 0.000 0.951 124 R CB -0.451 29.839 30.300 -0.016 0.000 0.851 124 R HN 0.310 nan 8.270 nan 0.000 0.434 125 I N 0.910 121.451 120.570 -0.049 0.000 2.163 125 I HA -0.319 3.851 4.170 0.000 0.000 0.243 125 I C 2.554 178.603 176.117 -0.113 0.000 1.085 125 I CA 1.881 63.159 61.300 -0.037 0.000 1.347 125 I CB -0.262 37.755 38.000 0.028 0.000 1.044 125 I HN 0.343 nan 8.210 nan 0.000 0.408 126 S N -0.071 115.446 115.700 -0.305 0.000 2.383 126 S HA -0.128 4.342 4.470 0.000 0.000 0.227 126 S C 1.856 176.323 174.600 -0.223 0.000 1.026 126 S CA 0.760 58.656 58.200 -0.508 0.000 0.981 126 S CB -0.336 62.297 63.200 -0.946 0.000 0.818 126 S HN 0.384 nan 8.310 nan 0.000 0.472 127 E N 1.295 121.404 120.200 -0.152 0.000 2.072 127 E HA -0.107 4.243 4.350 0.000 0.000 0.191 127 E C 2.125 178.692 176.600 -0.054 0.000 0.985 127 E CA 1.331 57.680 56.400 -0.085 0.000 0.801 127 E CB -0.352 29.310 29.700 -0.064 0.000 0.750 127 E HN 0.685 nan 8.360 nan 0.000 0.452 128 E N 0.849 121.021 120.200 -0.047 0.000 2.077 128 E HA -0.115 4.235 4.350 0.000 0.000 0.193 128 E C 2.083 178.674 176.600 -0.015 0.000 0.989 128 E CA 1.075 57.461 56.400 -0.023 0.000 0.800 128 E CB -0.140 29.552 29.700 -0.015 0.000 0.746 128 E HN 0.162 nan 8.360 nan 0.000 0.452 129 M N -0.270 119.320 119.600 -0.017 0.000 2.080 129 M HA -0.156 4.324 4.480 0.000 0.000 0.260 129 M C 2.329 178.630 176.300 0.002 0.000 1.068 129 M CA 1.747 57.050 55.300 0.006 0.000 1.109 129 M CB -0.348 32.273 32.600 0.034 0.000 1.342 129 M HN 0.254 nan 8.290 nan 0.000 0.405 130 A N 0.075 122.886 122.820 -0.014 0.000 1.933 130 A HA -0.194 4.126 4.320 0.000 0.000 0.218 130 A C 2.204 179.785 177.584 -0.005 0.000 1.175 130 A CA 1.745 53.777 52.037 -0.008 0.000 0.628 130 A CB -0.660 18.328 19.000 -0.019 0.000 0.814 130 A HN 0.419 nan 8.150 nan 0.000 0.444 131 K N -0.188 120.206 120.400 -0.009 0.000 2.057 131 K HA -0.031 4.289 4.320 0.000 0.000 0.206 131 K C 1.864 178.464 176.600 -0.000 0.000 1.050 131 K CA 1.234 57.518 56.287 -0.005 0.000 0.935 131 K CB -0.296 32.199 32.500 -0.008 0.000 0.715 131 K HN 0.506 nan 8.250 nan 0.000 0.439 132 L N 0.879 122.103 121.223 0.002 0.000 2.131 132 L HA -0.170 4.170 4.340 0.000 0.000 0.210 132 L C 2.415 179.290 176.870 0.007 0.000 1.092 132 L CA 1.322 56.165 54.840 0.005 0.000 0.759 132 L CB -0.239 41.825 42.059 0.008 0.000 0.903 132 L HN 0.113 nan 8.230 nan 0.000 0.435 133 K N -0.341 120.064 120.400 0.009 0.000 2.062 133 K HA -0.212 4.108 4.320 0.000 0.000 0.205 133 K C 2.147 178.752 176.600 0.008 0.000 1.051 133 K CA 1.169 57.463 56.287 0.010 0.000 0.941 133 K CB -0.127 32.381 32.500 0.014 0.000 0.719 133 K HN 0.287 nan 8.250 nan 0.000 0.440 134 Q N 1.369 121.173 119.800 0.006 0.000 2.084 134 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 134 Q C 2.277 178.280 176.000 0.005 0.000 0.978 134 Q CA 2.274 58.080 55.803 0.005 0.000 0.844 134 Q CB -0.033 28.707 28.738 0.003 0.000 0.898 134 Q HN 0.223 nan 8.270 nan 0.000 0.426 135 K N -0.123 120.280 120.400 0.005 0.000 2.097 135 K HA -0.098 4.222 4.320 0.000 0.000 0.205 135 K C 1.937 178.541 176.600 0.006 0.000 1.050 135 K CA 1.737 58.027 56.287 0.005 0.000 0.938 135 K CB -1.420 31.082 32.500 0.004 0.000 0.718 135 K HN 0.396 nan 8.250 nan 0.000 0.442 136 T N 1.118 115.676 114.554 0.007 0.000 2.684 136 T HA -0.145 4.205 4.350 0.000 0.000 0.267 136 T C 1.864 176.569 174.700 0.008 0.000 1.036 136 T CA 1.624 63.729 62.100 0.008 0.000 1.148 136 T CB -0.206 68.667 68.868 0.009 0.000 0.863 136 T HN 0.699 nan 8.240 nan 0.000 0.436 137 E N 1.060 121.265 120.200 0.008 0.000 2.077 137 E HA -0.168 4.182 4.350 0.000 0.000 0.193 137 E C 2.508 179.113 176.600 0.008 0.000 0.989 137 E CA 0.980 57.385 56.400 0.008 0.000 0.800 137 E CB -0.192 29.512 29.700 0.008 0.000 0.746 137 E HN 0.585 nan 8.360 nan 0.000 0.452 138 Q N 0.619 120.423 119.800 0.007 0.000 2.061 138 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 138 Q C 2.390 178.394 176.000 0.007 0.000 0.984 138 Q CA 1.162 56.969 55.803 0.007 0.000 0.846 138 Q CB -0.145 28.596 28.738 0.006 0.000 0.902 138 Q HN 0.291 nan 8.270 nan 0.000 0.421 139 L N 0.372 121.599 121.223 0.007 0.000 2.093 139 L HA -0.233 4.107 4.340 0.000 0.000 0.208 139 L C 2.451 179.326 176.870 0.008 0.000 1.085 139 L CA 1.195 56.039 54.840 0.007 0.000 0.755 139 L CB -0.321 41.742 42.059 0.006 0.000 0.904 139 L HN 0.296 nan 8.230 nan 0.000 0.435 140 Q N -0.182 119.623 119.800 0.008 0.000 2.020 140 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 140 Q C 1.870 177.875 176.000 0.009 0.000 0.982 140 Q CA 1.695 57.503 55.803 0.009 0.000 0.838 140 Q CB -0.131 28.612 28.738 0.008 0.000 0.899 140 Q HN 0.447 nan 8.270 nan 0.000 0.423 141 D N 0.308 120.713 120.400 0.009 0.000 2.104 141 D HA -0.173 4.467 4.640 0.000 0.000 0.194 141 D C 1.795 178.101 176.300 0.011 0.000 0.994 141 D CA 1.071 55.078 54.000 0.010 0.000 0.830 141 D CB -0.260 40.546 40.800 0.010 0.000 0.959 141 D HN 0.133 nan 8.370 nan 0.000 0.452 142 R N 0.402 120.908 120.500 0.011 0.000 2.096 142 R HA -0.120 4.220 4.340 0.000 0.000 0.240 142 R C 2.478 178.785 176.300 0.012 0.000 1.139 142 R CA 1.070 57.177 56.100 0.012 0.000 0.952 142 R CB -0.268 30.038 30.300 0.010 0.000 0.854 142 R HN 0.210 nan 8.270 nan 0.000 0.436 143 I N 0.201 120.778 120.570 0.011 0.000 2.208 143 I HA -0.260 3.910 4.170 0.000 0.000 0.245 143 I C 2.541 178.666 176.117 0.013 0.000 1.097 143 I CA 1.371 62.678 61.300 0.011 0.000 1.363 143 I CB -0.653 37.353 38.000 0.010 0.000 1.051 143 I HN 0.287 nan 8.210 nan 0.000 0.413 144 A N 1.350 124.178 122.820 0.013 0.000 1.873 144 A HA -0.049 4.271 4.320 0.000 0.000 0.215 144 A C 2.480 180.075 177.584 0.018 0.000 1.186 144 A CA 1.757 53.803 52.037 0.015 0.000 0.616 144 A CB -1.371 17.637 19.000 0.013 0.000 0.823 144 A HN 0.432 nan 8.150 nan 0.000 0.442 145 G N -0.843 107.968 108.800 0.018 0.000 2.480 145 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 145 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 145 G C 1.614 176.529 174.900 0.026 0.000 1.200 145 G CA 1.165 46.278 45.100 0.022 0.000 0.782 145 G HN 0.606 nan 8.290 nan 0.000 0.554 146 Q N 0.159 119.973 119.800 0.024 0.000 2.118 146 Q HA -0.212 4.128 4.340 0.000 0.000 0.211 146 Q C 2.807 178.823 176.000 0.028 0.000 0.998 146 Q CA 2.027 57.845 55.803 0.025 0.000 0.872 146 Q CB -0.373 28.376 28.738 0.018 0.000 0.925 146 Q HN 0.441 nan 8.270 nan 0.000 0.414 147 A N 0.791 123.625 122.820 0.024 0.000 1.883 147 A HA -0.201 4.119 4.320 0.000 0.000 0.217 147 A C 1.983 179.585 177.584 0.031 0.000 1.186 147 A CA 1.568 53.620 52.037 0.025 0.000 0.624 147 A CB -0.451 18.561 19.000 0.020 0.000 0.822 147 A HN 0.286 nan 8.150 nan 0.000 0.444 148 R N -0.418 120.101 120.500 0.031 0.000 2.189 148 R HA 0.113 4.453 4.340 0.000 0.000 0.218 148 R C 1.802 178.131 176.300 0.047 0.000 1.074 148 R CA 0.904 57.026 56.100 0.036 0.000 0.991 148 R CB -0.915 29.404 30.300 0.031 0.000 0.883 148 R HN 0.655 nan 8.270 nan 0.000 0.457 149 I N 1.144 121.744 120.570 0.050 0.000 2.406 149 I HA -0.190 3.980 4.170 0.000 0.000 0.249 149 I C 1.446 177.608 176.117 0.076 0.000 1.122 149 I CA 0.908 62.248 61.300 0.067 0.000 1.431 149 I CB -0.172 37.870 38.000 0.071 0.000 1.087 149 I HN 0.054 nan 8.210 nan 0.000 0.424 150 N N 0.500 119.236 118.700 0.060 0.000 2.250 150 N HA -0.128 4.612 4.740 0.000 0.000 0.181 150 N C 1.798 177.342 175.510 0.057 0.000 1.017 150 N CA 1.054 54.138 53.050 0.057 0.000 0.866 150 N CB -0.120 38.391 38.487 0.040 0.000 0.985 150 N HN 0.415 nan 8.380 nan 0.000 0.429 151 Q N -0.025 119.805 119.800 0.050 0.000 2.187 151 Q HA 0.184 4.524 4.340 0.000 0.000 0.199 151 Q C 1.944 177.978 176.000 0.056 0.000 0.957 151 Q CA 1.098 56.928 55.803 0.045 0.000 0.857 151 Q CB 0.015 28.774 28.738 0.035 0.000 0.929 151 Q HN 0.334 nan 8.270 nan 0.000 0.453 152 A N 1.310 124.171 122.820 0.068 0.000 1.930 152 A HA -0.177 4.143 4.320 0.000 0.000 0.217 152 A C 1.862 179.516 177.584 0.117 0.000 1.175 152 A CA 1.293 53.382 52.037 0.086 0.000 0.627 152 A CB -0.163 18.893 19.000 0.092 0.000 0.815 152 A HN 0.128 nan 8.150 nan 0.000 0.443 153 K N -0.545 119.927 120.400 0.121 0.000 2.057 153 K HA -0.029 4.291 4.320 0.000 0.000 0.206 153 K C 1.848 178.529 176.600 0.136 0.000 1.050 153 K CA 1.276 57.653 56.287 0.150 0.000 0.935 153 K CB -0.277 32.306 32.500 0.139 0.000 0.715 153 K HN 0.258 nan 8.250 nan 0.000 0.439 154 V N 1.531 121.501 119.914 0.095 0.000 2.343 154 V HA -0.243 3.877 4.120 0.000 0.000 0.247 154 V C 2.142 178.275 176.094 0.064 0.000 1.051 154 V CA 1.395 63.739 62.300 0.074 0.000 1.036 154 V CB -0.360 31.494 31.823 0.051 0.000 0.654 154 V HN 0.264 nan 8.190 nan 0.000 0.451 155 L N -0.434 120.824 121.223 0.058 0.000 1.990 155 L HA -0.198 4.142 4.340 0.000 0.000 0.213 155 L C 2.208 179.097 176.870 0.032 0.000 1.072 155 L CA 2.017 56.877 54.840 0.033 0.000 0.755 155 L CB -0.556 41.526 42.059 0.039 0.000 0.889 155 L HN 0.207 nan 8.230 nan 0.000 0.432 156 L N -1.902 119.384 121.223 0.104 0.000 2.027 156 L HA -0.243 4.097 4.340 0.000 0.000 0.206 156 L C 2.544 179.488 176.870 0.124 0.000 1.074 156 L CA 1.516 56.445 54.840 0.148 0.000 0.745 156 L CB -0.437 41.806 42.059 0.307 0.000 0.898 156 L HN 0.304 nan 8.230 nan 0.000 0.433 157 M N -0.805 118.912 119.600 0.196 0.000 2.163 157 M HA -0.360 4.120 4.480 0.000 0.000 0.258 157 M C 2.455 178.795 176.300 0.066 0.000 1.071 157 M CA 2.075 57.492 55.300 0.195 0.000 1.093 157 M CB -0.546 32.147 32.600 0.154 0.000 1.285 157 M HN 0.259 nan 8.290 nan 0.000 0.420 158 Q N -0.364 119.447 119.800 0.018 0.000 2.119 158 Q HA -0.195 4.145 4.340 0.000 0.000 0.201 158 Q C 2.083 178.014 176.000 -0.116 0.000 0.972 158 Q CA 1.439 57.222 55.803 -0.033 0.000 0.847 158 Q CB 0.027 28.753 28.738 -0.021 0.000 0.903 158 Q HN 0.360 nan 8.270 nan 0.000 0.433 159 R N -0.766 119.623 120.500 -0.186 0.000 2.070 159 R HA -0.133 4.207 4.340 0.000 0.000 0.232 159 R C 1.780 177.774 176.300 -0.510 0.000 1.138 159 R CA 1.703 57.578 56.100 -0.375 0.000 0.936 159 R CB -0.044 29.941 30.300 -0.525 0.000 0.839 159 R HN 0.431 nan 8.270 nan 0.000 0.429 160 H N -1.615 117.149 119.070 -0.510 0.000 2.553 160 H HA 0.167 4.723 4.556 -0.000 0.000 0.265 160 H C 0.705 175.779 175.328 -0.423 0.000 0.964 160 H CA 0.771 56.398 56.048 -0.701 0.000 1.156 160 H CB 0.877 29.579 29.762 -1.766 0.000 1.411 160 H HN 0.588 nan 8.280 nan 0.000 0.558 161 G N 1.135 109.866 108.800 -0.115 0.000 2.256 161 G HA2 -0.222 3.738 3.960 0.000 0.000 0.272 161 G HA3 -0.222 3.738 3.960 0.000 0.000 0.272 161 G C -0.643 174.379 174.900 0.203 0.000 1.076 161 G CA -0.095 45.023 45.100 0.030 0.000 0.882 161 G HN 0.192 nan 8.290 nan 0.000 0.497 162 W N 0.736 122.069 121.300 0.056 0.000 2.512 162 W HA 0.564 5.224 4.660 -0.001 0.000 0.335 162 W C 0.616 177.152 176.519 0.029 0.000 1.088 162 W CA -1.100 56.265 57.345 0.032 0.000 1.236 162 W CB 0.985 30.453 29.460 0.013 0.000 1.307 162 W HN 0.430 nan 8.180 nan 0.000 0.567 163 D N -0.149 120.386 120.400 0.225 0.000 2.411 163 D HA -0.017 4.623 4.640 0.000 0.000 0.251 163 D C 1.049 177.423 176.300 0.122 0.000 1.201 163 D CA -0.212 53.866 54.000 0.130 0.000 0.996 163 D CB 0.708 41.550 40.800 0.070 0.000 1.101 163 D HN 0.363 nan 8.370 nan 0.000 0.504 164 E N 0.099 120.354 120.200 0.091 0.000 2.070 164 E HA -0.269 4.081 4.350 0.000 0.000 0.197 164 E C 1.775 178.425 176.600 0.083 0.000 1.004 164 E CA 1.301 57.753 56.400 0.088 0.000 0.805 164 E CB 0.021 29.754 29.700 0.056 0.000 0.744 164 E HN 0.442 nan 8.360 nan 0.000 0.451 165 R N 0.852 121.379 120.500 0.044 0.000 2.073 165 R HA -0.088 4.252 4.340 0.000 0.000 0.234 165 R C 2.489 178.781 176.300 -0.013 0.000 1.134 165 R CA 1.702 57.822 56.100 0.032 0.000 0.952 165 R CB -0.630 29.670 30.300 0.000 0.000 0.850 165 R HN 0.307 nan 8.270 nan 0.000 0.433 166 E N 0.357 120.496 120.200 -0.102 0.000 2.051 166 E HA -0.147 4.203 4.350 0.000 0.000 0.192 166 E C 2.082 178.474 176.600 -0.346 0.000 0.991 166 E CA 1.252 57.444 56.400 -0.346 0.000 0.799 166 E CB -0.199 29.168 29.700 -0.555 0.000 0.748 166 E HN 0.425 nan 8.360 nan 0.000 0.449 167 A N 0.824 123.635 122.820 -0.016 0.000 1.877 167 A HA -0.260 4.061 4.320 0.000 0.000 0.216 167 A C 1.958 179.620 177.584 0.131 0.000 1.186 167 A CA 2.052 54.207 52.037 0.196 0.000 0.620 167 A CB -0.811 18.372 19.000 0.305 0.000 0.822 167 A HN 0.336 nan 8.150 nan 0.000 0.443 168 H N -0.082 119.002 119.070 0.023 0.000 2.321 168 H HA -0.136 4.422 4.556 0.002 0.000 0.300 168 H C 2.153 177.462 175.328 -0.031 0.000 1.087 168 H CA 2.292 58.344 56.048 0.007 0.000 1.319 168 H CB -0.222 29.537 29.762 -0.005 0.000 1.379 168 H HN 0.614 nan 8.280 nan 0.000 0.501 169 Q N -1.221 118.485 119.800 -0.157 0.000 2.084 169 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 169 Q C 2.194 178.056 176.000 -0.230 0.000 0.978 169 Q CA 1.706 57.373 55.803 -0.227 0.000 0.844 169 Q CB -0.277 28.357 28.738 -0.173 0.000 0.898 169 Q HN 0.672 nan 8.270 nan 0.000 0.426 170 H N 0.864 119.753 119.070 -0.303 0.000 2.293 170 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 170 H C 1.906 177.170 175.328 -0.107 0.000 1.082 170 H CA 1.567 57.489 56.048 -0.210 0.000 1.308 170 H CB -0.173 29.452 29.762 -0.228 0.000 1.375 170 H HN 0.093 nan 8.280 nan 0.000 0.495 171 L N -0.500 120.657 121.223 -0.109 0.000 1.971 171 L HA -0.264 4.076 4.340 0.000 0.000 0.215 171 L C 2.860 179.598 176.870 -0.221 0.000 1.072 171 L CA 1.736 56.494 54.840 -0.135 0.000 0.758 171 L CB -0.897 41.142 42.059 -0.034 0.000 0.889 171 L HN 0.392 nan 8.230 nan 0.000 0.433 172 S N -0.351 115.168 115.700 -0.303 0.000 2.365 172 S HA -0.287 4.183 4.470 0.000 0.000 0.225 172 S C 2.462 176.942 174.600 -0.199 0.000 1.039 172 S CA 2.032 60.071 58.200 -0.269 0.000 1.033 172 S CB -0.213 62.761 63.200 -0.378 0.000 0.887 172 S HN 0.426 nan 8.310 nan 0.000 0.447 173 R N 0.487 120.856 120.500 -0.218 0.000 2.082 173 R HA -0.025 4.315 4.340 0.000 0.000 0.234 173 R C 2.503 178.699 176.300 -0.173 0.000 1.136 173 R CA 2.750 58.744 56.100 -0.176 0.000 0.935 173 R CB -2.151 28.046 30.300 -0.172 0.000 0.842 173 R HN 0.841 nan 8.270 nan 0.000 0.430 174 E N 0.427 120.477 120.200 -0.250 0.000 2.058 174 E HA 0.054 4.404 4.350 0.000 0.000 0.194 174 E C 2.618 179.145 176.600 -0.123 0.000 0.997 174 E CA 2.219 58.502 56.400 -0.195 0.000 0.801 174 E CB -1.105 28.433 29.700 -0.270 0.000 0.746 174 E HN 1.015 nan 8.360 nan 0.000 0.450 175 A N 0.127 122.873 122.820 -0.123 0.000 1.869 175 A HA 0.051 4.371 4.320 0.000 0.000 0.218 175 A C 2.693 180.240 177.584 -0.062 0.000 1.203 175 A CA 3.874 55.865 52.037 -0.078 0.000 0.638 175 A CB -0.863 18.092 19.000 -0.075 0.000 0.831 175 A HN 1.338 nan 8.150 nan 0.000 0.450 176 M N -1.413 118.144 119.600 -0.072 0.000 2.686 176 M HA 0.547 5.027 4.480 0.000 0.000 0.216 176 M C 1.356 177.626 176.300 -0.050 0.000 1.221 176 M CA 1.644 56.912 55.300 -0.054 0.000 0.992 176 M CB -1.811 30.756 32.600 -0.056 0.000 1.739 176 M HN 0.861 nan 8.290 nan 0.000 0.461 177 K N -0.906 119.463 120.400 -0.051 0.000 2.562 177 K HA 0.576 4.896 4.320 0.000 0.000 0.218 177 K C 1.485 178.065 176.600 -0.032 0.000 1.374 177 K CA 0.812 57.074 56.287 -0.042 0.000 0.996 177 K CB -0.162 32.308 32.500 -0.050 0.000 1.127 177 K HN 0.992 nan 8.250 nan 0.000 0.603 178 R N -0.269 120.211 120.500 -0.033 0.000 2.543 178 R HA 0.550 4.890 4.340 0.000 0.000 0.323 178 R C 1.259 177.548 176.300 -0.018 0.000 1.002 178 R CA 1.312 57.398 56.100 -0.023 0.000 1.106 178 R CB -1.029 29.258 30.300 -0.023 0.000 1.280 178 R HN 1.448 nan 8.270 nan 0.000 0.549 179 R N -0.641 119.847 120.500 -0.020 0.000 3.158 179 R HA 0.046 4.386 4.340 0.000 0.000 0.244 179 R C 0.191 176.483 176.300 -0.013 0.000 0.900 179 R CA 2.347 58.438 56.100 -0.016 0.000 0.618 179 R CB -2.920 27.373 30.300 -0.012 0.000 1.061 179 R HN 2.206 nan 8.270 nan 0.000 0.471 180 E N 0.122 120.312 120.200 -0.015 0.000 2.446 180 E HA 0.819 5.169 4.350 0.000 0.000 0.276 180 E C -2.963 173.630 176.600 -0.011 0.000 0.969 180 E CA -1.175 55.219 56.400 -0.010 0.000 0.800 180 E CB 1.048 30.742 29.700 -0.009 0.000 1.341 180 E HN 0.456 nan 8.360 nan 0.000 0.460 181 P HA 0.337 nan 4.420 nan 0.000 0.269 181 P C 0.646 177.945 177.300 -0.002 0.000 1.215 181 P CA -0.363 62.736 63.100 -0.001 0.000 0.780 181 P CB 0.612 32.315 31.700 0.005 0.000 0.898 182 I N 1.004 121.574 120.570 0.001 0.000 2.264 182 I HA -0.237 3.933 4.170 0.000 0.000 0.248 182 I C 2.017 178.143 176.117 0.016 0.000 1.111 182 I CA 1.209 62.510 61.300 0.002 0.000 1.382 182 I CB -0.273 37.736 38.000 0.014 0.000 1.060 182 I HN 0.343 nan 8.210 nan 0.000 0.418 183 L N 1.592 122.827 121.223 0.020 0.000 2.079 183 L HA -0.251 4.089 4.340 0.000 0.000 0.210 183 L C 2.738 179.621 176.870 0.021 0.000 1.081 183 L CA 2.543 57.397 54.840 0.024 0.000 0.752 183 L CB -1.080 40.992 42.059 0.021 0.000 0.896 183 L HN 0.177 nan 8.230 nan 0.000 0.433 184 K N -0.542 119.866 120.400 0.014 0.000 2.025 184 K HA -0.092 4.228 4.320 0.000 0.000 0.207 184 K C 1.794 178.404 176.600 0.017 0.000 1.049 184 K CA 1.760 58.055 56.287 0.013 0.000 0.933 184 K CB -1.085 31.419 32.500 0.008 0.000 0.714 184 K HN 0.339 nan 8.250 nan 0.000 0.438 185 I N 1.572 122.150 120.570 0.013 0.000 2.127 185 I HA -0.217 3.953 4.170 0.000 0.000 0.241 185 I C 2.917 179.058 176.117 0.040 0.000 1.075 185 I CA 1.656 62.967 61.300 0.019 0.000 1.334 185 I CB -1.604 36.394 38.000 -0.003 0.000 1.040 185 I HN 0.407 nan 8.210 nan 0.000 0.405 186 A N 0.379 123.225 122.820 0.043 0.000 1.873 186 A HA -0.247 4.073 4.320 0.000 0.000 0.218 186 A C 2.239 179.851 177.584 0.046 0.000 1.193 186 A CA 1.658 53.729 52.037 0.055 0.000 0.629 186 A CB -0.685 18.347 19.000 0.054 0.000 0.826 186 A HN 0.476 nan 8.150 nan 0.000 0.447 187 Q N -1.158 118.663 119.800 0.035 0.000 2.167 187 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 187 Q C 2.338 178.355 176.000 0.029 0.000 0.970 187 Q CA 1.936 57.757 55.803 0.029 0.000 0.855 187 Q CB -0.620 28.132 28.738 0.023 0.000 0.911 187 Q HN 0.894 nan 8.270 nan 0.000 0.438 188 E N 1.371 121.590 120.200 0.031 0.000 2.051 188 E HA -0.128 4.222 4.350 0.000 0.000 0.192 188 E C 2.048 178.670 176.600 0.037 0.000 0.991 188 E CA 1.230 57.648 56.400 0.030 0.000 0.799 188 E CB -0.792 28.926 29.700 0.030 0.000 0.748 188 E HN 0.332 nan 8.360 nan 0.000 0.449 189 L N -0.390 120.863 121.223 0.050 0.000 2.042 189 L HA -0.037 4.303 4.340 0.000 0.000 0.210 189 L C 1.769 178.662 176.870 0.038 0.000 1.076 189 L CA 0.631 55.505 54.840 0.055 0.000 0.749 189 L CB -0.753 41.354 42.059 0.081 0.000 0.893 189 L HN 0.278 nan 8.230 nan 0.000 0.432 190 L N 0.000 121.244 121.223 0.035 0.000 2.949 190 L HA 0.000 4.340 4.340 0.000 0.000 0.249 190 L CA 0.000 54.855 54.840 0.026 0.000 0.813 190 L CB 0.000 42.075 42.059 0.027 0.000 0.961 190 L HN 0.000 nan 8.230 nan 0.000 0.502