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 1oki_1_B DATA FIRST_RESID 54 DATA SEQUENCE PPGNYRLVVF ELENFQGRRA EFSGEXSNLA DRGFDRVRSI IVSAGPWVAF DATA SEQUENCE EQSNFRGEMF ILEKGEYPRW NTWSSSYRSD RLMSFRPIKM DAQEHKISLF DATA SEQUENCE EGANFKGNTI EIQGDDAPSL WVYGFSDRVG SVKVSSGTWV GYQYPGYRGY DATA SEQUENCE QYLLEPGDFR HWNEWGAFQP QMQSLRRLRD KQWH 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 54 P HA 0.000 nan 4.420 nan 0.000 0.216 54 P C 0.000 177.343 177.300 0.072 0.000 1.155 54 P CA 0.000 63.128 63.100 0.046 0.000 0.800 54 P CB 0.000 31.727 31.700 0.045 0.000 0.726 55 P HA 0.296 nan 4.420 nan 0.000 0.222 55 P C 0.729 178.175 177.300 0.244 0.000 1.157 55 P CA 1.433 64.633 63.100 0.167 0.000 0.816 55 P CB -0.009 31.752 31.700 0.102 0.000 0.813 56 G N 0.784 109.682 108.800 0.163 0.000 2.466 56 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.218 56 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.218 56 G C -0.739 174.212 174.900 0.086 0.000 1.237 56 G CA -0.200 44.952 45.100 0.086 0.000 0.954 56 G HN 0.561 nan 8.290 nan 0.000 0.580 57 N N 0.912 119.564 118.700 -0.081 0.000 2.462 57 N HA 0.619 5.358 4.740 -0.003 0.000 0.242 57 N C -1.470 173.892 175.510 -0.247 0.000 1.010 57 N CA -0.121 52.884 53.050 -0.074 0.000 0.939 57 N CB 0.201 38.641 38.487 -0.078 0.000 1.127 57 N HN 0.449 nan 8.380 nan 0.000 0.509 58 Y N 1.573 121.918 120.300 0.076 0.000 2.462 58 Y HA 0.503 5.052 4.550 -0.003 0.000 0.346 58 Y C 0.288 176.440 175.900 0.419 0.000 0.976 58 Y CA -0.950 57.244 58.100 0.157 0.000 1.044 58 Y CB 2.025 40.365 38.460 -0.200 0.000 1.230 58 Y HN 0.330 nan 8.280 nan 0.000 0.455 59 R N 3.346 124.289 120.500 0.738 0.000 2.522 59 R HA 0.656 4.995 4.340 -0.003 0.000 0.273 59 R C -2.563 173.873 176.300 0.227 0.000 1.133 59 R CA -0.624 55.767 56.100 0.485 0.000 0.969 59 R CB 1.512 31.952 30.300 0.234 0.000 1.235 59 R HN 0.838 nan 8.270 nan 0.000 0.433 60 L N 4.690 125.802 121.223 -0.186 0.000 2.408 60 L HA 0.684 5.022 4.340 -0.003 0.000 0.268 60 L C -1.590 175.076 176.870 -0.340 0.000 0.986 60 L CA -0.836 53.620 54.840 -0.639 0.000 0.820 60 L CB 2.300 43.266 42.059 -1.822 0.000 1.303 60 L HN 0.430 nan 8.230 nan 0.000 0.411 61 V N 5.087 124.850 119.914 -0.252 0.000 2.448 61 V HA 0.485 4.603 4.120 -0.003 0.000 0.295 61 V C -0.164 175.784 176.094 -0.243 0.000 1.025 61 V CA -0.676 61.492 62.300 -0.219 0.000 0.859 61 V CB 1.789 33.502 31.823 -0.183 0.000 0.988 61 V HN 0.567 nan 8.190 nan 0.000 0.431 62 V N 1.920 121.637 119.914 -0.328 0.000 2.612 62 V HA 0.776 4.895 4.120 -0.003 0.000 0.301 62 V C -0.947 174.909 176.094 -0.397 0.000 1.046 62 V CA -0.491 61.632 62.300 -0.296 0.000 0.946 62 V CB 1.495 33.060 31.823 -0.429 0.000 1.003 62 V HN 0.542 nan 8.190 nan 0.000 0.459 63 F N 1.289 121.271 119.950 0.055 0.000 2.551 63 F HA 0.517 5.043 4.527 -0.002 0.000 0.316 63 F C 1.297 177.251 175.800 0.256 0.000 1.089 63 F CA -0.631 57.484 58.000 0.192 0.000 0.915 63 F CB 2.237 41.369 39.000 0.220 0.000 1.186 63 F HN 0.768 nan 8.300 nan 0.000 0.456 64 E N 1.997 122.507 120.200 0.517 0.000 2.110 64 E HA -0.063 4.285 4.350 -0.003 0.000 0.193 64 E C -0.174 176.599 176.600 0.288 0.000 0.988 64 E CA 1.095 57.737 56.400 0.404 0.000 0.804 64 E CB 0.289 30.171 29.700 0.303 0.000 0.745 64 E HN 0.510 nan 8.360 nan 0.000 0.458 65 L N 1.053 122.435 121.223 0.265 0.000 2.303 65 L HA 0.357 4.696 4.340 -0.003 0.000 0.266 65 L C 0.203 177.121 176.870 0.081 0.000 1.011 65 L CA -1.022 53.908 54.840 0.151 0.000 0.818 65 L CB 1.607 43.732 42.059 0.109 0.000 1.326 65 L HN -0.030 nan 8.230 nan 0.000 0.435 66 E N 0.807 121.009 120.200 0.003 0.000 2.425 66 E HA 0.007 4.356 4.350 -0.003 0.000 0.258 66 E C -0.299 176.125 176.600 -0.293 0.000 1.151 66 E CA -0.105 56.221 56.400 -0.124 0.000 0.958 66 E CB 0.132 29.774 29.700 -0.097 0.000 0.968 66 E HN 0.509 nan 8.360 nan 0.000 0.451 67 N N 1.071 119.409 118.700 -0.603 0.000 2.735 67 N HA -0.250 4.489 4.740 -0.003 0.000 0.248 67 N C -0.662 174.369 175.510 -0.797 0.000 1.083 67 N CA 1.282 53.826 53.050 -0.843 0.000 0.703 67 N CB -1.708 36.567 38.487 -0.354 0.000 1.005 67 N HN 0.668 nan 8.380 nan 0.000 0.550 68 F N -2.587 117.077 119.950 -0.477 0.000 3.071 68 F HA -0.318 4.207 4.527 -0.003 0.000 0.295 68 F C 0.696 176.143 175.800 -0.589 0.000 0.919 68 F CA 0.648 57.911 58.000 -1.228 0.000 1.050 68 F CB -2.118 36.268 39.000 -1.024 0.000 1.040 68 F HN 0.239 nan 8.300 nan 0.000 0.692 69 Q N -0.215 119.539 119.800 -0.076 0.000 2.495 69 Q HA 0.783 5.121 4.340 -0.003 0.000 0.283 69 Q C 0.689 176.867 176.000 0.296 0.000 1.097 69 Q CA -0.578 55.316 55.803 0.150 0.000 0.836 69 Q CB 2.417 31.191 28.738 0.059 0.000 1.426 69 Q HN 0.476 nan 8.270 nan 0.000 0.459 70 G N 0.476 109.420 108.800 0.239 0.000 2.681 70 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.220 70 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.220 70 G C -0.903 174.153 174.900 0.259 0.000 1.353 70 G CA -0.789 44.443 45.100 0.219 0.000 0.872 70 G HN 0.483 nan 8.290 nan 0.000 0.557 71 R N 0.775 121.401 120.500 0.211 0.000 2.640 71 R HA 0.326 4.664 4.340 -0.003 0.000 0.270 71 R C 1.029 177.530 176.300 0.336 0.000 1.024 71 R CA 0.956 57.176 56.100 0.199 0.000 1.085 71 R CB 0.243 30.578 30.300 0.059 0.000 0.963 71 R HN 0.836 nan 8.270 nan 0.000 0.426 72 R N 0.116 120.756 120.500 0.234 0.000 2.739 72 R HA 0.779 5.117 4.340 -0.003 0.000 0.271 72 R C -1.832 174.486 176.300 0.031 0.000 1.010 72 R CA -1.014 55.076 56.100 -0.016 0.000 0.897 72 R CB 2.030 32.064 30.300 -0.443 0.000 1.236 72 R HN 0.575 nan 8.270 nan 0.000 0.466 73 A N 1.274 123.982 122.820 -0.187 0.000 2.574 73 A HA 0.487 4.805 4.320 -0.003 0.000 0.297 73 A C -1.335 176.025 177.584 -0.374 0.000 1.062 73 A CA -0.896 51.013 52.037 -0.213 0.000 0.686 73 A CB 1.888 20.842 19.000 -0.077 0.000 1.285 73 A HN 0.884 nan 8.150 nan 0.000 0.403 74 E N 0.610 120.524 120.200 -0.476 0.000 2.244 74 E HA 0.812 5.161 4.350 -0.003 0.000 0.266 74 E C -1.712 174.525 176.600 -0.604 0.000 0.914 74 E CA -0.567 55.617 56.400 -0.361 0.000 0.794 74 E CB 1.828 31.419 29.700 -0.181 0.000 1.210 74 E HN 0.368 nan 8.360 nan 0.000 0.414 75 F N 0.686 120.627 119.950 -0.014 0.000 2.561 75 F HA 0.218 4.744 4.527 -0.003 0.000 0.313 75 F C 0.700 176.675 175.800 0.291 0.000 1.126 75 F CA -0.772 57.312 58.000 0.141 0.000 0.918 75 F CB 2.603 41.723 39.000 0.200 0.000 1.199 75 F HN 0.657 nan 8.300 nan 0.000 0.444 76 S N -0.121 115.879 115.700 0.500 0.000 2.539 76 S HA 0.625 5.094 4.470 -0.003 0.000 0.221 76 S C 0.422 175.316 174.600 0.489 0.000 0.987 76 S CA 0.155 58.647 58.200 0.487 0.000 0.929 76 S CB 0.384 63.751 63.200 0.278 0.000 0.832 76 S HN 0.896 nan 8.310 nan 0.000 0.492 77 G N 1.169 110.320 108.800 0.585 0.000 2.749 77 G HA2 0.537 4.495 3.960 -0.003 0.000 0.300 77 G HA3 0.537 4.495 3.960 -0.003 0.000 0.300 77 G C -1.029 174.213 174.900 0.571 0.000 1.352 77 G CA -0.752 44.578 45.100 0.383 0.000 0.789 77 G HN 0.390 nan 8.290 nan 0.000 0.509 81 N N 0.715 119.217 118.700 -0.329 0.000 2.747 81 N HA 0.395 5.133 4.740 -0.003 0.000 0.262 81 N C -0.014 175.421 175.510 -0.125 0.000 1.261 81 N CA -0.227 52.697 53.050 -0.211 0.000 0.809 81 N CB 1.242 39.644 38.487 -0.143 0.000 1.450 81 N HN 0.231 nan 8.380 nan 0.000 0.560 82 L N 1.671 122.826 121.223 -0.114 0.000 2.201 82 L HA 0.010 4.349 4.340 -0.003 0.000 0.212 82 L C 2.322 179.273 176.870 0.135 0.000 1.105 82 L CA 1.260 56.110 54.840 0.017 0.000 0.775 82 L CB -0.025 42.046 42.059 0.019 0.000 0.913 82 L HN 0.580 nan 8.230 nan 0.000 0.440 83 A N -0.106 122.753 122.820 0.065 0.000 1.902 83 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 83 A C 1.857 179.472 177.584 0.052 0.000 1.181 83 A CA 1.903 53.977 52.037 0.063 0.000 0.623 83 A CB -0.429 18.585 19.000 0.024 0.000 0.818 83 A HN 0.330 nan 8.150 nan 0.000 0.443 84 D N -0.605 119.816 120.400 0.035 0.000 2.218 84 D HA -0.084 4.554 4.640 -0.003 0.000 0.204 84 D C 1.800 178.145 176.300 0.075 0.000 0.976 84 D CA 0.697 54.718 54.000 0.034 0.000 0.853 84 D CB -0.201 40.606 40.800 0.012 0.000 0.939 84 D HN 0.197 nan 8.370 nan 0.000 0.481 85 R N -0.446 120.139 120.500 0.143 0.000 2.310 85 R HA 0.170 4.508 4.340 -0.003 0.000 0.202 85 R C 1.043 177.477 176.300 0.223 0.000 0.933 85 R CA 0.563 56.806 56.100 0.239 0.000 1.054 85 R CB 0.310 30.854 30.300 0.406 0.000 0.985 85 R HN 0.222 nan 8.270 nan 0.000 0.489 86 G N 0.498 109.357 108.800 0.097 0.000 2.131 86 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.201 86 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.201 86 G C -0.250 174.416 174.900 -0.390 0.000 1.000 86 G CA -0.529 44.487 45.100 -0.140 0.000 0.680 86 G HN 0.229 nan 8.290 nan 0.000 0.514 87 F N 1.325 121.314 119.950 0.065 0.000 2.564 87 F HA 0.402 4.927 4.527 -0.003 0.000 0.368 87 F C 0.764 176.596 175.800 0.053 0.000 1.127 87 F CA -1.079 56.964 58.000 0.073 0.000 1.170 87 F CB 1.324 40.385 39.000 0.102 0.000 1.397 87 F HN -0.084 nan 8.300 nan 0.000 0.493 88 D N 0.981 121.459 120.400 0.130 0.000 2.219 88 D HA -0.022 4.616 4.640 -0.003 0.000 0.205 88 D C 0.903 177.275 176.300 0.120 0.000 0.970 88 D CA 1.200 55.257 54.000 0.095 0.000 0.851 88 D CB 0.342 41.169 40.800 0.046 0.000 0.943 88 D HN 0.207 nan 8.370 nan 0.000 0.488 89 R N -0.196 120.406 120.500 0.170 0.000 2.725 89 R HA 0.545 4.883 4.340 -0.003 0.000 0.277 89 R C -1.002 175.465 176.300 0.278 0.000 0.987 89 R CA -0.801 55.409 56.100 0.183 0.000 0.901 89 R CB 2.466 32.848 30.300 0.137 0.000 1.207 89 R HN -0.243 nan 8.270 nan 0.000 0.463 90 V N 3.171 123.243 119.914 0.263 0.000 2.487 90 V HA 0.467 4.586 4.120 -0.003 0.000 0.298 90 V C 0.821 177.165 176.094 0.416 0.000 1.028 90 V CA -0.527 61.946 62.300 0.289 0.000 0.860 90 V CB 2.077 33.981 31.823 0.134 0.000 0.991 90 V HN 0.687 nan 8.190 nan 0.000 0.427 91 R N 1.961 122.705 120.500 0.406 0.000 2.446 91 R HA 0.313 4.651 4.340 -0.003 0.000 0.254 91 R C 0.197 176.715 176.300 0.364 0.000 0.918 91 R CA 0.313 56.636 56.100 0.372 0.000 1.069 91 R CB 1.084 31.519 30.300 0.225 0.000 1.194 91 R HN 0.774 nan 8.270 nan 0.000 0.534 92 S N -0.270 115.707 115.700 0.461 0.000 2.565 92 S HA 0.587 5.055 4.470 -0.003 0.000 0.269 92 S C -0.850 174.121 174.600 0.618 0.000 1.153 92 S CA -0.896 57.583 58.200 0.464 0.000 0.835 92 S CB 2.001 65.158 63.200 -0.072 0.000 1.122 92 S HN 0.025 nan 8.310 nan 0.000 0.462 93 I N 1.119 122.091 120.570 0.670 0.000 2.722 93 I HA 0.498 4.666 4.170 -0.003 0.000 0.295 93 I C -1.301 175.153 176.117 0.560 0.000 1.161 93 I CA -0.878 60.700 61.300 0.464 0.000 1.032 93 I CB 2.126 40.126 38.000 -0.000 0.000 1.244 93 I HN 0.637 nan 8.210 nan 0.000 0.421 94 I N 5.572 126.362 120.570 0.366 0.000 2.433 94 I HA 0.399 4.568 4.170 -0.003 0.000 0.292 94 I C -0.731 175.432 176.117 0.077 0.000 1.001 94 I CA -0.937 60.473 61.300 0.183 0.000 1.119 94 I CB 2.212 40.249 38.000 0.062 0.000 1.289 94 I HN 0.120 nan 8.210 nan 0.000 0.438 95 V N 5.222 125.211 119.914 0.125 0.000 2.347 95 V HA 0.140 4.258 4.120 -0.003 0.000 0.280 95 V C 0.895 177.050 176.094 0.102 0.000 1.021 95 V CA -0.113 62.234 62.300 0.078 0.000 0.847 95 V CB 1.423 33.355 31.823 0.183 0.000 0.990 95 V HN 0.960 nan 8.190 nan 0.000 0.444 96 S N 3.193 118.948 115.700 0.092 0.000 2.503 96 S HA 0.490 4.959 4.470 -0.003 0.000 0.215 96 S C 0.611 175.272 174.600 0.102 0.000 1.003 96 S CA 0.353 58.598 58.200 0.075 0.000 0.910 96 S CB 0.500 63.729 63.200 0.047 0.000 0.790 96 S HN 1.142 nan 8.310 nan 0.000 0.514 97 A N -0.073 122.859 122.820 0.186 0.000 2.480 97 A HA 0.769 5.088 4.320 -0.003 0.000 0.289 97 A C -0.076 177.693 177.584 0.309 0.000 1.044 97 A CA -0.243 51.883 52.037 0.147 0.000 0.761 97 A CB 0.962 20.000 19.000 0.062 0.000 1.289 97 A HN 0.665 nan 8.150 nan 0.000 0.401 98 G N 1.357 110.279 108.800 0.204 0.000 3.021 98 G HA2 0.889 4.847 3.960 -0.003 0.000 0.290 98 G HA3 0.889 4.847 3.960 -0.003 0.000 0.290 98 G C -3.135 171.878 174.900 0.189 0.000 1.291 98 G CA -1.192 44.126 45.100 0.362 0.000 0.834 98 G HN 0.595 nan 8.290 nan 0.000 0.564 99 P HA 0.522 nan 4.420 nan 0.000 0.281 99 P C -1.616 175.834 177.300 0.249 0.000 1.264 99 P CA -0.509 62.780 63.100 0.314 0.000 0.824 99 P CB 1.672 33.503 31.700 0.218 0.000 1.092 100 W N -0.493 120.879 121.300 0.120 0.000 2.799 100 W HA 0.548 5.207 4.660 -0.003 0.000 0.349 100 W C -0.770 175.750 176.519 0.003 0.000 1.100 100 W CA -0.639 56.735 57.345 0.048 0.000 1.174 100 W CB 1.442 30.897 29.460 -0.009 0.000 1.427 100 W HN 0.039 nan 8.180 nan 0.000 0.547 101 V N 2.679 122.734 119.914 0.234 0.000 2.448 101 V HA 0.860 4.979 4.120 -0.003 0.000 0.295 101 V C -0.472 175.610 176.094 -0.020 0.000 1.025 101 V CA -0.651 61.655 62.300 0.009 0.000 0.859 101 V CB 0.607 32.369 31.823 -0.101 0.000 0.988 101 V HN 0.659 nan 8.190 nan 0.000 0.431 102 A N 6.308 129.045 122.820 -0.139 0.000 2.311 102 A HA 0.963 5.281 4.320 -0.003 0.000 0.334 102 A C -1.225 176.191 177.584 -0.279 0.000 1.139 102 A CA -0.511 51.529 52.037 0.005 0.000 0.830 102 A CB 1.063 20.072 19.000 0.016 0.000 1.234 102 A HN 0.800 nan 8.150 nan 0.000 0.483 103 F N -0.492 119.603 119.950 0.241 0.000 2.565 103 F HA 0.390 4.915 4.527 -0.002 0.000 0.313 103 F C 1.283 177.195 175.800 0.188 0.000 1.091 103 F CA -0.552 57.536 58.000 0.147 0.000 0.915 103 F CB 2.174 41.249 39.000 0.124 0.000 1.208 103 F HN 0.869 nan 8.300 nan 0.000 0.453 104 E N 0.979 121.393 120.200 0.357 0.000 2.118 104 E HA -0.153 4.195 4.350 -0.003 0.000 0.195 104 E C -0.181 176.537 176.600 0.198 0.000 0.992 104 E CA 1.343 57.938 56.400 0.325 0.000 0.804 104 E CB 0.310 30.158 29.700 0.247 0.000 0.741 104 E HN 0.704 nan 8.360 nan 0.000 0.458 105 Q N 0.067 119.957 119.800 0.149 0.000 2.359 105 Q HA 0.258 4.596 4.340 -0.003 0.000 0.275 105 Q C -0.449 175.525 176.000 -0.044 0.000 1.082 105 Q CA -0.650 55.179 55.803 0.043 0.000 0.849 105 Q CB 1.937 30.686 28.738 0.018 0.000 1.377 105 Q HN 0.115 nan 8.270 nan 0.000 0.452 106 S N 0.115 115.748 115.700 -0.112 0.000 2.589 106 S HA 0.078 4.547 4.470 -0.003 0.000 0.265 106 S C 0.015 174.401 174.600 -0.356 0.000 1.342 106 S CA 0.016 58.072 58.200 -0.239 0.000 1.005 106 S CB 0.076 63.163 63.200 -0.188 0.000 0.909 106 S HN 0.831 nan 8.310 nan 0.000 0.555 107 N N -0.199 118.130 118.700 -0.617 0.000 2.735 107 N HA -0.204 4.535 4.740 -0.003 0.000 0.248 107 N C -0.570 174.555 175.510 -0.642 0.000 1.083 107 N CA 0.725 53.347 53.050 -0.713 0.000 0.703 107 N CB -2.104 36.199 38.487 -0.307 0.000 1.005 107 N HN 0.721 nan 8.380 nan 0.000 0.550 108 F N -3.173 116.495 119.950 -0.470 0.000 3.080 108 F HA -0.324 4.201 4.527 -0.003 0.000 0.292 108 F C 0.724 175.986 175.800 -0.896 0.000 0.891 108 F CA 0.539 57.822 58.000 -1.194 0.000 1.086 108 F CB -1.704 36.635 39.000 -1.102 0.000 1.095 108 F HN 0.202 nan 8.300 nan 0.000 0.633 109 R N 0.228 120.563 120.500 -0.275 0.000 2.758 109 R HA 0.764 5.102 4.340 -0.003 0.000 0.265 109 R C 0.891 177.258 176.300 0.113 0.000 1.016 109 R CA -0.395 55.675 56.100 -0.051 0.000 1.040 109 R CB 1.663 31.930 30.300 -0.055 0.000 1.152 109 R HN 0.352 nan 8.270 nan 0.000 0.503 110 G N 1.079 109.947 108.800 0.113 0.000 2.584 110 G HA2 -0.298 3.661 3.960 -0.003 0.000 0.229 110 G HA3 -0.298 3.661 3.960 -0.003 0.000 0.229 110 G C -0.563 174.402 174.900 0.109 0.000 1.320 110 G CA -0.171 44.988 45.100 0.099 0.000 0.891 110 G HN 0.715 nan 8.290 nan 0.000 0.573 111 E N -0.364 119.844 120.200 0.013 0.000 2.413 111 E HA 0.404 4.752 4.350 -0.003 0.000 0.263 111 E C 0.555 176.920 176.600 -0.391 0.000 1.015 111 E CA 0.200 56.505 56.400 -0.159 0.000 0.916 111 E CB 0.189 29.836 29.700 -0.088 0.000 0.947 111 E HN 0.457 nan 8.360 nan 0.000 0.440 112 M N 3.476 122.741 119.600 -0.560 0.000 2.508 112 M HA 0.419 4.897 4.480 -0.003 0.000 0.327 112 M C -1.318 174.437 176.300 -0.909 0.000 1.160 112 M CA -0.592 54.287 55.300 -0.702 0.000 0.980 112 M CB 1.319 33.698 32.600 -0.368 0.000 1.693 112 M HN 0.432 nan 8.290 nan 0.000 0.452 113 F N 2.762 122.616 119.950 -0.159 0.000 2.579 113 F HA 0.466 4.992 4.527 -0.003 0.000 0.325 113 F C -0.791 174.949 175.800 -0.101 0.000 1.162 113 F CA -0.839 57.130 58.000 -0.050 0.000 0.946 113 F CB 0.945 39.953 39.000 0.013 0.000 1.211 113 F HN 0.240 nan 8.300 nan 0.000 0.447 114 I N 4.624 125.265 120.570 0.117 0.000 2.325 114 I HA 0.281 4.449 4.170 -0.003 0.000 0.291 114 I C -0.501 175.704 176.117 0.147 0.000 1.019 114 I CA -0.242 61.115 61.300 0.096 0.000 1.302 114 I CB 0.813 38.857 38.000 0.074 0.000 1.401 114 I HN 0.420 nan 8.210 nan 0.000 0.485 115 L N 6.995 128.298 121.223 0.133 0.000 2.316 115 L HA 0.504 4.842 4.340 -0.003 0.000 0.280 115 L C 0.041 177.081 176.870 0.284 0.000 1.006 115 L CA -0.617 54.297 54.840 0.123 0.000 0.836 115 L CB 0.983 42.962 42.059 -0.134 0.000 1.221 115 L HN 0.552 nan 8.230 nan 0.000 0.418 116 E N 1.974 122.383 120.200 0.349 0.000 2.280 116 E HA 0.262 4.610 4.350 -0.003 0.000 0.261 116 E C -0.390 176.393 176.600 0.305 0.000 1.088 116 E CA -0.914 55.660 56.400 0.290 0.000 0.915 116 E CB 1.260 31.084 29.700 0.206 0.000 1.141 116 E HN 0.290 nan 8.360 nan 0.000 0.433 117 K N 0.610 121.135 120.400 0.208 0.000 2.511 117 K HA 0.173 4.491 4.320 -0.003 0.000 0.280 117 K C -0.074 176.575 176.600 0.080 0.000 1.008 117 K CA 0.911 57.288 56.287 0.150 0.000 1.050 117 K CB -0.196 32.358 32.500 0.091 0.000 0.889 117 K HN 0.652 nan 8.250 nan 0.000 0.484 118 G N 2.955 111.781 108.800 0.042 0.000 2.339 118 G HA2 -0.017 3.941 3.960 -0.003 0.000 0.275 118 G HA3 -0.017 3.941 3.960 -0.003 0.000 0.275 118 G C -1.691 173.103 174.900 -0.177 0.000 1.323 118 G CA -0.880 44.154 45.100 -0.111 0.000 0.927 118 G HN 0.558 nan 8.290 nan 0.000 0.486 119 E N -0.300 119.710 120.200 -0.317 0.000 2.176 119 E HA 0.537 4.885 4.350 -0.003 0.000 0.267 119 E C -1.629 174.870 176.600 -0.168 0.000 0.893 119 E CA -0.501 55.789 56.400 -0.182 0.000 0.761 119 E CB 2.020 31.620 29.700 -0.165 0.000 1.133 119 E HN 0.399 nan 8.360 nan 0.000 0.409 120 Y N 3.031 123.579 120.300 0.412 0.000 2.686 120 Y HA 0.215 4.764 4.550 -0.002 0.000 0.331 120 Y C -1.720 174.367 175.900 0.312 0.000 0.996 120 Y CA -2.100 56.216 58.100 0.360 0.000 1.293 120 Y CB 1.138 39.861 38.460 0.437 0.000 1.092 120 Y HN 0.475 nan 8.280 nan 0.000 0.524 121 P HA 0.001 nan 4.420 nan 0.000 0.233 121 P C -0.221 176.910 177.300 -0.281 0.000 1.167 121 P CA 0.880 63.729 63.100 -0.419 0.000 0.770 121 P CB 0.813 32.300 31.700 -0.355 0.000 0.837 122 R N -1.473 118.920 120.500 -0.179 0.000 2.764 122 R HA 0.216 4.554 4.340 -0.003 0.000 0.270 122 R C 1.106 177.018 176.300 -0.646 0.000 1.014 122 R CA -0.843 55.086 56.100 -0.285 0.000 0.904 122 R CB 0.369 30.471 30.300 -0.331 0.000 1.236 122 R HN -0.016 nan 8.270 nan 0.000 0.466 123 W N 1.829 122.579 121.300 -0.917 0.000 2.350 123 W HA -0.161 4.498 4.660 -0.002 0.000 0.289 123 W C 0.537 176.253 176.519 -1.338 0.000 1.215 123 W CA 1.734 57.958 57.345 -1.869 0.000 1.236 123 W CB -0.513 28.374 29.460 -0.954 0.000 1.130 123 W HN 0.604 nan 8.180 nan 0.000 0.541 124 N N 1.640 119.256 118.700 -1.806 0.000 2.521 124 N HA -0.119 4.619 4.740 -0.003 0.000 0.188 124 N C 1.288 176.394 175.510 -0.674 0.000 1.146 124 N CA 1.772 53.940 53.050 -1.470 0.000 0.893 124 N CB -1.097 36.528 38.487 -1.438 0.000 0.975 124 N HN 0.302 nan 8.380 nan 0.000 0.451 125 T N -4.601 109.638 114.554 -0.524 0.000 3.037 125 T HA 0.070 4.419 4.350 -0.003 0.000 0.251 125 T C 1.203 176.006 174.700 0.171 0.000 1.079 125 T CA -0.017 62.009 62.100 -0.124 0.000 1.067 125 T CB -0.529 68.332 68.868 -0.011 0.000 0.948 125 T HN 0.476 nan 8.240 nan 0.000 0.496 126 W N 1.336 122.669 121.300 0.055 0.000 2.907 126 W HA 0.589 5.248 4.660 -0.003 0.000 0.271 126 W C 0.507 177.005 176.519 -0.036 0.000 1.253 126 W CA -0.493 56.823 57.345 -0.049 0.000 1.501 126 W CB -0.376 28.848 29.460 -0.393 0.000 1.047 126 W HN 0.126 nan 8.180 nan 0.000 0.610 127 S N 1.336 117.002 115.700 -0.055 0.000 2.537 127 S HA 0.340 4.808 4.470 -0.003 0.000 0.275 127 S C 1.087 175.839 174.600 0.254 0.000 1.272 127 S CA 0.124 58.476 58.200 0.254 0.000 1.050 127 S CB 0.983 64.340 63.200 0.261 0.000 0.961 127 S HN 0.281 nan 8.310 nan 0.000 0.496 128 S N 2.437 118.366 115.700 0.382 0.000 2.539 128 S HA 0.079 4.547 4.470 -0.003 0.000 0.221 128 S C 1.343 176.114 174.600 0.284 0.000 0.987 128 S CA 0.342 58.722 58.200 0.300 0.000 0.929 128 S CB -0.021 63.402 63.200 0.371 0.000 0.832 128 S HN 0.761 nan 8.310 nan 0.000 0.492 129 S N -0.261 115.633 115.700 0.325 0.000 2.497 129 S HA 0.163 4.631 4.470 -0.003 0.000 0.221 129 S C 0.667 175.462 174.600 0.325 0.000 1.037 129 S CA 0.227 58.561 58.200 0.223 0.000 0.920 129 S CB -0.808 62.437 63.200 0.075 0.000 0.800 129 S HN 0.619 nan 8.310 nan 0.000 0.505 130 Y N 1.877 122.334 120.300 0.261 0.000 4.409 130 Y HA -0.261 4.288 4.550 -0.002 0.000 0.228 130 Y C 1.095 177.234 175.900 0.399 0.000 1.108 130 Y CA 0.418 58.727 58.100 0.348 0.000 1.955 130 Y CB -1.741 36.812 38.460 0.155 0.000 1.615 130 Y HN 0.319 nan 8.280 nan 0.000 0.665 131 R N -0.638 120.064 120.500 0.337 0.000 2.206 131 R HA 0.246 4.585 4.340 -0.003 0.000 0.198 131 R C 0.538 176.888 176.300 0.082 0.000 0.986 131 R CA 0.989 57.201 56.100 0.187 0.000 1.029 131 R CB 0.740 31.193 30.300 0.256 0.000 0.966 131 R HN 0.198 nan 8.270 nan 0.000 0.487 132 S N 1.086 116.854 115.700 0.113 0.000 2.572 132 S HA 0.113 4.582 4.470 -0.003 0.000 0.274 132 S C -0.778 173.655 174.600 -0.279 0.000 1.150 132 S CA -0.798 57.371 58.200 -0.052 0.000 0.944 132 S CB 1.590 64.893 63.200 0.173 0.000 1.071 132 S HN 0.241 nan 8.310 nan 0.000 0.479 133 D N 2.699 122.659 120.400 -0.734 0.000 2.325 133 D HA 0.138 4.777 4.640 -0.003 0.000 0.225 133 D C 0.269 176.488 176.300 -0.135 0.000 1.096 133 D CA -0.189 53.276 54.000 -0.892 0.000 0.844 133 D CB 0.112 39.878 40.800 -1.724 0.000 0.925 133 D HN 0.147 nan 8.370 nan 0.000 0.513 134 R N 0.485 121.012 120.500 0.045 0.000 2.486 134 R HA 0.693 5.032 4.340 -0.003 0.000 0.286 134 R C -0.517 175.960 176.300 0.295 0.000 0.999 134 R CA -0.935 55.255 56.100 0.149 0.000 0.993 134 R CB 1.544 31.898 30.300 0.091 0.000 1.084 134 R HN 0.211 nan 8.270 nan 0.000 0.487 135 L N 2.340 123.697 121.223 0.224 0.000 2.661 135 L HA 0.290 4.629 4.340 -0.003 0.000 0.263 135 L C -0.378 176.559 176.870 0.113 0.000 0.956 135 L CA 0.049 55.001 54.840 0.186 0.000 0.918 135 L CB 1.329 43.391 42.059 0.005 0.000 1.280 135 L HN 0.486 nan 8.230 nan 0.000 0.416 136 M N 1.856 121.518 119.600 0.103 0.000 2.260 136 M HA 0.312 4.790 4.480 -0.003 0.000 0.326 136 M C -0.036 176.193 176.300 -0.118 0.000 0.930 136 M CA 0.295 55.599 55.300 0.007 0.000 1.051 136 M CB 0.612 33.213 32.600 0.003 0.000 1.748 136 M HN 0.647 nan 8.290 nan 0.000 0.606 137 S N 0.278 115.941 115.700 -0.063 0.000 2.615 137 S HA 0.870 5.338 4.470 -0.003 0.000 0.269 137 S C -0.970 173.717 174.600 0.144 0.000 1.161 137 S CA -0.760 57.280 58.200 -0.265 0.000 0.817 137 S CB 2.418 65.311 63.200 -0.511 0.000 1.131 137 S HN 0.219 nan 8.310 nan 0.000 0.467 138 F N -2.012 118.174 119.950 0.393 0.000 2.799 138 F HA 0.861 5.387 4.527 -0.002 0.000 0.316 138 F C -1.129 175.026 175.800 0.592 0.000 1.155 138 F CA -1.081 57.216 58.000 0.495 0.000 0.916 138 F CB 0.905 39.994 39.000 0.148 0.000 1.294 138 F HN 1.074 nan 8.300 nan 0.000 0.447 139 R N -0.245 120.745 120.500 0.818 0.000 2.680 139 R HA 0.744 5.083 4.340 -0.003 0.000 0.269 139 R C -3.602 172.740 176.300 0.069 0.000 1.026 139 R CA -2.089 54.265 56.100 0.423 0.000 0.889 139 R CB 2.008 32.322 30.300 0.024 0.000 1.241 139 R HN 0.341 nan 8.270 nan 0.000 0.463 140 P HA 0.142 nan 4.420 nan 0.000 0.269 140 P C -0.626 176.315 177.300 -0.598 0.000 1.215 140 P CA -0.134 62.243 63.100 -1.204 0.000 0.780 140 P CB 0.504 31.057 31.700 -1.912 0.000 0.898 141 I N 1.731 122.052 120.570 -0.416 0.000 2.339 141 I HA 0.246 4.414 4.170 -0.003 0.000 0.290 141 I C 0.934 177.020 176.117 -0.051 0.000 0.994 141 I CA -0.948 60.270 61.300 -0.136 0.000 1.191 141 I CB 0.907 38.911 38.000 0.006 0.000 1.343 141 I HN 0.208 nan 8.210 nan 0.000 0.458 142 K N 7.106 127.477 120.400 -0.047 0.000 2.484 142 K HA 0.186 4.504 4.320 -0.003 0.000 0.280 142 K C -0.728 175.905 176.600 0.056 0.000 1.013 142 K CA 0.214 56.521 56.287 0.033 0.000 1.029 142 K CB 0.497 32.990 32.500 -0.013 0.000 0.902 142 K HN 0.493 nan 8.250 nan 0.000 0.481 143 M N 3.254 122.917 119.600 0.106 0.000 2.602 143 M HA 0.281 4.760 4.480 -0.003 0.000 0.312 143 M C -0.567 175.609 176.300 -0.207 0.000 1.181 143 M CA -0.673 54.637 55.300 0.016 0.000 0.910 143 M CB 1.712 34.434 32.600 0.203 0.000 1.723 143 M HN 0.788 nan 8.290 nan 0.000 0.459 144 D N 0.274 120.286 120.400 -0.647 0.000 2.946 144 D HA 0.560 5.198 4.640 -0.003 0.000 0.337 144 D C -0.528 174.879 176.300 -1.488 0.000 1.332 144 D CA -0.593 52.612 54.000 -1.324 0.000 0.935 144 D CB 0.593 40.998 40.800 -0.658 0.000 1.440 144 D HN 0.476 nan 8.370 nan 0.000 0.540 145 A N -1.040 121.099 122.820 -1.134 0.000 2.345 145 A HA 0.144 4.462 4.320 -0.003 0.000 0.225 145 A C 0.366 177.793 177.584 -0.262 0.000 1.243 145 A CA -0.143 51.582 52.037 -0.520 0.000 0.875 145 A CB -0.381 18.542 19.000 -0.128 0.000 0.929 145 A HN 0.310 nan 8.150 nan 0.000 0.502 146 Q N 1.449 121.071 119.800 -0.298 0.000 2.361 146 Q HA 0.110 4.449 4.340 -0.003 0.000 0.276 146 Q C -0.142 175.762 176.000 -0.160 0.000 1.022 146 Q CA 0.520 56.203 55.803 -0.199 0.000 0.898 146 Q CB 0.455 29.063 28.738 -0.217 0.000 1.246 146 Q HN 0.607 nan 8.270 nan 0.000 0.410 147 E N 1.042 121.195 120.200 -0.078 0.000 2.392 147 E HA 0.076 4.425 4.350 -0.003 0.000 0.256 147 E C -0.710 175.856 176.600 -0.055 0.000 1.145 147 E CA -0.115 56.289 56.400 0.007 0.000 0.929 147 E CB 0.388 30.104 29.700 0.026 0.000 0.998 147 E HN 0.360 nan 8.360 nan 0.000 0.442 148 H N 0.640 119.668 119.070 -0.070 0.000 2.459 148 H HA 0.384 4.939 4.556 -0.002 0.000 0.332 148 H C -0.624 174.882 175.328 0.297 0.000 1.094 148 H CA -0.439 55.593 56.048 -0.026 0.000 1.224 148 H CB 1.130 30.577 29.762 -0.525 0.000 1.449 148 H HN 0.190 nan 8.280 nan 0.000 0.484 149 K N 3.695 124.415 120.400 0.533 0.000 2.565 149 K HA 0.528 4.847 4.320 -0.003 0.000 0.251 149 K C -1.835 174.873 176.600 0.181 0.000 0.956 149 K CA -0.546 55.952 56.287 0.353 0.000 0.809 149 K CB 1.898 34.489 32.500 0.151 0.000 1.267 149 K HN 0.629 nan 8.250 nan 0.000 0.438 150 I N 1.780 122.272 120.570 -0.130 0.000 2.827 150 I HA 0.408 4.576 4.170 -0.003 0.000 0.298 150 I C -1.497 174.380 176.117 -0.401 0.000 1.235 150 I CA -0.428 60.606 61.300 -0.443 0.000 1.021 150 I CB 2.539 39.820 38.000 -1.199 0.000 1.259 150 I HN 0.608 nan 8.210 nan 0.000 0.427 151 S N 6.663 122.169 115.700 -0.323 0.000 2.502 151 S HA 0.685 5.154 4.470 -0.003 0.000 0.304 151 S C -0.834 173.503 174.600 -0.438 0.000 1.097 151 S CA -0.586 57.380 58.200 -0.389 0.000 1.045 151 S CB 1.549 64.608 63.200 -0.235 0.000 1.019 151 S HN 0.374 nan 8.310 nan 0.000 0.481 152 L N 2.929 123.741 121.223 -0.685 0.000 2.334 152 L HA 0.705 5.043 4.340 -0.003 0.000 0.273 152 L C -1.343 175.171 176.870 -0.594 0.000 1.013 152 L CA -0.702 53.824 54.840 -0.522 0.000 0.816 152 L CB 1.109 42.760 42.059 -0.679 0.000 1.278 152 L HN 0.535 nan 8.230 nan 0.000 0.431 153 F N -0.235 119.825 119.950 0.184 0.000 2.556 153 F HA 0.336 4.862 4.527 -0.002 0.000 0.314 153 F C 1.187 177.160 175.800 0.289 0.000 1.106 153 F CA -0.675 57.502 58.000 0.296 0.000 0.911 153 F CB 1.820 40.976 39.000 0.260 0.000 1.190 153 F HN 0.504 nan 8.300 nan 0.000 0.448 154 E N 1.713 122.116 120.200 0.339 0.000 2.106 154 E HA -0.011 4.337 4.350 -0.003 0.000 0.192 154 E C 0.980 177.631 176.600 0.085 0.000 0.984 154 E CA 0.825 57.252 56.400 0.045 0.000 0.806 154 E CB 0.123 29.724 29.700 -0.165 0.000 0.750 154 E HN 0.736 nan 8.360 nan 0.000 0.458 155 G N 0.283 109.176 108.800 0.154 0.000 2.434 155 G HA2 0.503 4.462 3.960 -0.003 0.000 0.330 155 G HA3 0.503 4.462 3.960 -0.003 0.000 0.330 155 G C -0.524 174.453 174.900 0.129 0.000 1.155 155 G CA -0.140 45.032 45.100 0.120 0.000 0.917 155 G HN 0.205 nan 8.290 nan 0.000 0.493 156 A N 0.937 123.831 122.820 0.123 0.000 2.492 156 A HA 0.365 4.683 4.320 -0.003 0.000 0.236 156 A C 1.057 178.530 177.584 -0.185 0.000 1.078 156 A CA 0.292 52.327 52.037 -0.004 0.000 0.773 156 A CB -0.096 18.924 19.000 0.033 0.000 1.023 156 A HN 1.159 nan 8.150 nan 0.000 0.504 157 N N -0.409 118.005 118.700 -0.477 0.000 2.725 157 N HA -0.228 4.510 4.740 -0.003 0.000 0.249 157 N C -0.302 174.861 175.510 -0.579 0.000 1.103 157 N CA 1.542 54.201 53.050 -0.651 0.000 0.707 157 N CB -1.917 36.418 38.487 -0.254 0.000 1.043 157 N HN 1.078 nan 8.380 nan 0.000 0.553 158 F N -2.986 116.802 119.950 -0.270 0.000 3.080 158 F HA -0.287 4.238 4.527 -0.003 0.000 0.292 158 F C 0.706 176.317 175.800 -0.315 0.000 0.891 158 F CA 0.752 58.287 58.000 -0.774 0.000 1.086 158 F CB -1.199 37.213 39.000 -0.980 0.000 1.095 158 F HN 0.001 nan 8.300 nan 0.000 0.633 159 K N 0.856 121.283 120.400 0.045 0.000 2.185 159 K HA 0.831 5.150 4.320 -0.003 0.000 0.240 159 K C 0.868 177.604 176.600 0.226 0.000 0.983 159 K CA 0.091 56.458 56.287 0.133 0.000 0.873 159 K CB 1.416 33.955 32.500 0.065 0.000 1.118 159 K HN 0.369 nan 8.250 nan 0.000 0.441 160 G N 1.331 110.238 108.800 0.180 0.000 2.615 160 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.218 160 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.218 160 G C -0.640 174.368 174.900 0.180 0.000 1.339 160 G CA -0.748 44.436 45.100 0.140 0.000 0.884 160 G HN 0.543 nan 8.290 nan 0.000 0.559 161 N N 0.289 119.049 118.700 0.100 0.000 2.441 161 N HA 0.521 5.260 4.740 -0.003 0.000 0.251 161 N C 0.293 175.973 175.510 0.283 0.000 1.242 161 N CA 1.048 54.173 53.050 0.125 0.000 0.898 161 N CB 1.306 39.794 38.487 0.001 0.000 1.100 161 N HN 0.858 nan 8.380 nan 0.000 0.443 162 T N 0.515 115.207 114.554 0.230 0.000 2.909 162 T HA 0.741 5.090 4.350 -0.003 0.000 0.299 162 T C -0.825 173.786 174.700 -0.148 0.000 1.073 162 T CA -0.782 61.291 62.100 -0.046 0.000 0.999 162 T CB 0.450 69.110 68.868 -0.347 0.000 1.098 162 T HN 0.424 nan 8.240 nan 0.000 0.477 163 I N 0.462 120.714 120.570 -0.529 0.000 2.828 163 I HA 0.763 4.931 4.170 -0.003 0.000 0.302 163 I C -0.813 175.005 176.117 -0.498 0.000 1.101 163 I CA -1.060 59.962 61.300 -0.463 0.000 1.031 163 I CB 2.402 40.060 38.000 -0.571 0.000 1.231 163 I HN 0.611 nan 8.210 nan 0.000 0.427 164 E N 4.202 124.215 120.200 -0.312 0.000 2.183 164 E HA 0.672 5.020 4.350 -0.003 0.000 0.271 164 E C -1.657 174.802 176.600 -0.235 0.000 0.919 164 E CA -0.849 55.387 56.400 -0.272 0.000 0.781 164 E CB 2.280 31.893 29.700 -0.144 0.000 1.140 164 E HN 0.662 nan 8.360 nan 0.000 0.402 165 I N 3.914 124.315 120.570 -0.282 0.000 2.436 165 I HA 0.246 4.415 4.170 -0.003 0.000 0.289 165 I C -0.805 175.360 176.117 0.079 0.000 1.010 165 I CA -0.544 60.663 61.300 -0.155 0.000 1.098 165 I CB 1.792 39.576 38.000 -0.359 0.000 1.266 165 I HN 0.495 nan 8.210 nan 0.000 0.434 166 Q N 4.283 124.192 119.800 0.183 0.000 2.315 166 Q HA 0.635 4.974 4.340 -0.003 0.000 0.273 166 Q C 0.188 176.309 176.000 0.200 0.000 1.053 166 Q CA -0.738 55.213 55.803 0.247 0.000 0.817 166 Q CB 2.161 30.990 28.738 0.152 0.000 1.326 166 Q HN 0.857 nan 8.270 nan 0.000 0.423 167 G N 1.322 110.227 108.800 0.176 0.000 2.179 167 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.257 167 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.257 167 G C -0.484 174.455 174.900 0.065 0.000 1.010 167 G CA 0.654 45.804 45.100 0.084 0.000 0.736 167 G HN 0.789 nan 8.290 nan 0.000 0.513 168 D N -0.866 119.592 120.400 0.097 0.000 2.653 168 D HA 0.360 4.998 4.640 -0.003 0.000 0.258 168 D C -1.127 175.263 176.300 0.151 0.000 1.252 168 D CA -0.516 53.549 54.000 0.109 0.000 0.777 168 D CB 1.185 42.090 40.800 0.175 0.000 1.339 168 D HN 0.002 nan 8.370 nan 0.000 0.422 169 D N -0.039 120.449 120.400 0.147 0.000 2.332 169 D HA 0.629 5.268 4.640 -0.003 0.000 0.252 169 D C -0.608 175.867 176.300 0.293 0.000 1.050 169 D CA -0.619 53.517 54.000 0.226 0.000 0.970 169 D CB 1.746 42.653 40.800 0.179 0.000 1.141 169 D HN 0.292 nan 8.370 nan 0.000 0.485 170 A N 1.594 124.605 122.820 0.320 0.000 2.893 170 A HA 0.372 4.690 4.320 -0.003 0.000 0.333 170 A C -1.959 175.754 177.584 0.215 0.000 1.152 170 A CA -1.092 51.103 52.037 0.265 0.000 0.782 170 A CB 0.984 20.000 19.000 0.028 0.000 1.108 170 A HN 0.218 nan 8.150 nan 0.000 0.469 171 P HA -0.057 nan 4.420 nan 0.000 0.225 171 P C 0.462 177.695 177.300 -0.111 0.000 1.148 171 P CA 1.163 64.087 63.100 -0.292 0.000 0.779 171 P CB 0.390 31.909 31.700 -0.302 0.000 0.780 172 S N -0.813 114.940 115.700 0.087 0.000 2.736 172 S HA 0.332 4.800 4.470 -0.003 0.000 0.285 172 S C 0.661 175.419 174.600 0.262 0.000 1.163 172 S CA -0.658 57.660 58.200 0.196 0.000 1.025 172 S CB 0.353 63.688 63.200 0.225 0.000 1.030 172 S HN -0.168 nan 8.310 nan 0.000 0.486 173 L N 3.530 124.851 121.223 0.163 0.000 2.275 173 L HA -0.012 4.326 4.340 -0.003 0.000 0.215 173 L C 1.408 178.374 176.870 0.160 0.000 1.119 173 L CA 1.103 55.985 54.840 0.070 0.000 0.790 173 L CB -0.248 41.753 42.059 -0.097 0.000 0.919 173 L HN 0.732 nan 8.230 nan 0.000 0.443 174 W N -1.075 120.339 121.300 0.191 0.000 2.425 174 W HA -0.110 4.549 4.660 -0.003 0.000 0.277 174 W C 2.294 178.898 176.519 0.141 0.000 1.231 174 W CA 0.399 57.838 57.345 0.157 0.000 1.248 174 W CB -0.648 28.869 29.460 0.095 0.000 1.117 174 W HN -0.168 nan 8.180 nan 0.000 0.568 175 V N -0.758 119.364 119.914 0.347 0.000 2.759 175 V HA -0.272 3.847 4.120 -0.003 0.000 0.256 175 V C 1.032 177.139 176.094 0.023 0.000 1.080 175 V CA 1.295 63.685 62.300 0.150 0.000 1.101 175 V CB -0.961 30.905 31.823 0.072 0.000 0.698 175 V HN 0.206 nan 8.190 nan 0.000 0.477 176 Y N 0.381 120.730 120.300 0.083 0.000 2.471 176 Y HA 0.414 4.962 4.550 -0.003 0.000 0.286 176 Y C 1.937 177.883 175.900 0.077 0.000 1.188 176 Y CA 0.412 58.536 58.100 0.040 0.000 1.286 176 Y CB -0.042 38.394 38.460 -0.041 0.000 1.072 176 Y HN 0.301 nan 8.280 nan 0.000 0.517 177 G N -0.756 108.187 108.800 0.238 0.000 2.176 177 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.253 177 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.253 177 G C 0.151 175.187 174.900 0.227 0.000 0.979 177 G CA -0.226 45.001 45.100 0.211 0.000 0.641 177 G HN 0.199 nan 8.290 nan 0.000 0.530 178 F N 1.248 121.174 119.950 -0.040 0.000 2.375 178 F HA 0.768 5.294 4.527 -0.003 0.000 0.313 178 F C 1.088 176.575 175.800 -0.521 0.000 1.176 178 F CA -0.016 57.850 58.000 -0.223 0.000 1.142 178 F CB 1.604 40.444 39.000 -0.267 0.000 1.275 178 F HN 0.071 nan 8.300 nan 0.000 0.544 179 S N -0.226 114.977 115.700 -0.829 0.000 2.690 179 S HA 0.177 4.646 4.470 -0.003 0.000 0.285 179 S C 0.301 174.237 174.600 -1.106 0.000 1.135 179 S CA -0.404 57.073 58.200 -1.205 0.000 1.020 179 S CB 0.563 63.402 63.200 -0.601 0.000 1.159 179 S HN 0.646 nan 8.310 nan 0.000 0.534 180 D N 0.254 120.189 120.400 -0.775 0.000 2.324 180 D HA 0.002 4.641 4.640 -0.003 0.000 0.235 180 D C 0.379 176.580 176.300 -0.166 0.000 1.095 180 D CA 0.051 53.885 54.000 -0.277 0.000 0.871 180 D CB -0.157 40.709 40.800 0.110 0.000 0.906 180 D HN 0.181 nan 8.370 nan 0.000 0.522 181 R N 0.470 120.818 120.500 -0.253 0.000 2.265 181 R HA 0.457 4.795 4.340 -0.003 0.000 0.328 181 R C -1.519 174.725 176.300 -0.094 0.000 0.969 181 R CA -0.560 55.422 56.100 -0.198 0.000 0.832 181 R CB 1.317 31.475 30.300 -0.236 0.000 1.139 181 R HN -0.130 nan 8.270 nan 0.000 0.457 182 V N 4.695 124.615 119.914 0.009 0.000 2.357 182 V HA 0.291 4.409 4.120 -0.003 0.000 0.281 182 V C 0.843 177.089 176.094 0.253 0.000 1.015 182 V CA -0.433 61.971 62.300 0.174 0.000 0.827 182 V CB 1.482 33.375 31.823 0.117 0.000 1.018 182 V HN 1.067 nan 8.190 nan 0.000 0.432 183 G N 3.274 112.229 108.800 0.259 0.000 2.603 183 G HA2 0.261 4.220 3.960 -0.003 0.000 0.214 183 G HA3 0.261 4.220 3.960 -0.003 0.000 0.214 183 G C 0.452 175.634 174.900 0.470 0.000 1.140 183 G CA 0.837 46.138 45.100 0.335 0.000 0.800 183 G HN 0.795 nan 8.290 nan 0.000 0.533 184 S N -1.822 114.199 115.700 0.536 0.000 2.588 184 S HA 0.692 5.161 4.470 -0.003 0.000 0.269 184 S C -1.581 173.389 174.600 0.617 0.000 1.157 184 S CA -0.734 57.789 58.200 0.538 0.000 0.824 184 S CB 2.553 65.746 63.200 -0.013 0.000 1.126 184 S HN 0.310 nan 8.310 nan 0.000 0.464 185 V N 0.851 121.142 119.914 0.630 0.000 2.971 185 V HA 0.586 4.704 4.120 -0.003 0.000 0.309 185 V C -1.174 175.252 176.094 0.555 0.000 1.130 185 V CA -0.783 61.751 62.300 0.390 0.000 0.964 185 V CB 2.351 34.036 31.823 -0.231 0.000 1.029 185 V HN 0.934 nan 8.190 nan 0.000 0.427 186 K N 2.556 123.177 120.400 0.369 0.000 2.483 186 K HA 0.602 4.920 4.320 -0.003 0.000 0.256 186 K C -1.250 175.400 176.600 0.083 0.000 0.961 186 K CA -0.570 55.847 56.287 0.215 0.000 0.873 186 K CB 2.155 34.708 32.500 0.089 0.000 1.107 186 K HN 0.431 nan 8.250 nan 0.000 0.432 187 V N 3.013 123.008 119.914 0.135 0.000 2.320 187 V HA 0.023 4.141 4.120 -0.003 0.000 0.265 187 V C 0.987 177.133 176.094 0.087 0.000 1.048 187 V CA 0.028 62.370 62.300 0.070 0.000 0.865 187 V CB 0.872 32.794 31.823 0.164 0.000 1.043 187 V HN 0.809 nan 8.190 nan 0.000 0.474 188 S N 2.593 118.325 115.700 0.054 0.000 2.387 188 S HA -0.002 4.466 4.470 -0.003 0.000 0.226 188 S C 0.877 175.504 174.600 0.045 0.000 1.026 188 S CA 0.950 59.174 58.200 0.040 0.000 0.972 188 S CB 0.145 63.361 63.200 0.027 0.000 0.814 188 S HN 0.692 nan 8.310 nan 0.000 0.477 189 S N -1.280 114.470 115.700 0.084 0.000 2.535 189 S HA 0.555 5.023 4.470 -0.003 0.000 0.272 189 S C -0.462 174.115 174.600 -0.038 0.000 1.149 189 S CA 0.103 58.310 58.200 0.011 0.000 0.888 189 S CB 1.096 64.288 63.200 -0.014 0.000 1.110 189 S HN 0.897 nan 8.310 nan 0.000 0.463 190 G N 2.308 110.944 108.800 -0.273 0.000 2.758 190 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.686 190 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.686 190 G C -0.558 174.181 174.900 -0.267 0.000 1.389 190 G CA -0.302 44.363 45.100 -0.725 0.000 0.845 190 G HN 0.965 nan 8.290 nan 0.000 0.572 191 T N 0.876 115.272 114.554 -0.264 0.000 2.824 191 T HA 0.655 5.003 4.350 -0.003 0.000 0.280 191 T C -0.541 174.217 174.700 0.097 0.000 0.995 191 T CA 0.109 62.248 62.100 0.065 0.000 1.009 191 T CB 0.955 69.851 68.868 0.047 0.000 0.955 191 T HN 0.560 nan 8.240 nan 0.000 0.452 192 W N 1.145 122.489 121.300 0.072 0.000 2.902 192 W HA 0.698 5.356 4.660 -0.003 0.000 0.346 192 W C -1.113 175.397 176.519 -0.016 0.000 1.139 192 W CA -0.849 56.526 57.345 0.050 0.000 1.139 192 W CB 1.150 30.612 29.460 0.004 0.000 1.439 192 W HN 0.279 nan 8.180 nan 0.000 0.558 193 V N 1.934 121.991 119.914 0.238 0.000 2.483 193 V HA 0.772 4.890 4.120 -0.003 0.000 0.297 193 V C 0.231 176.354 176.094 0.049 0.000 1.027 193 V CA -0.851 61.476 62.300 0.044 0.000 0.855 193 V CB 0.945 32.747 31.823 -0.035 0.000 0.995 193 V HN 0.685 nan 8.190 nan 0.000 0.424 194 G N 2.966 111.724 108.800 -0.071 0.000 2.412 194 G HA2 0.673 4.631 3.960 -0.003 0.000 0.318 194 G HA3 0.673 4.631 3.960 -0.003 0.000 0.318 194 G C -1.661 173.185 174.900 -0.091 0.000 1.146 194 G CA -0.298 44.817 45.100 0.025 0.000 0.882 194 G HN 0.489 nan 8.290 nan 0.000 0.501 195 Y N -1.010 119.389 120.300 0.165 0.000 2.524 195 Y HA 0.309 4.858 4.550 -0.002 0.000 0.347 195 Y C 1.213 177.173 175.900 0.100 0.000 1.005 195 Y CA -0.790 57.386 58.100 0.126 0.000 1.025 195 Y CB 2.557 41.131 38.460 0.191 0.000 1.275 195 Y HN 0.605 nan 8.280 nan 0.000 0.460 196 Q N 1.085 120.973 119.800 0.145 0.000 2.119 196 Q HA -0.046 4.292 4.340 -0.003 0.000 0.201 196 Q C -0.780 175.015 176.000 -0.341 0.000 0.972 196 Q CA 1.541 57.244 55.803 -0.167 0.000 0.847 196 Q CB 0.217 28.669 28.738 -0.478 0.000 0.903 196 Q HN 0.716 nan 8.270 nan 0.000 0.433 197 Y N -0.663 119.779 120.300 0.236 0.000 2.598 197 Y HA 0.452 5.000 4.550 -0.003 0.000 0.340 197 Y C -2.181 173.794 175.900 0.125 0.000 1.038 197 Y CA -3.387 54.815 58.100 0.170 0.000 1.100 197 Y CB 1.201 39.730 38.460 0.116 0.000 1.281 197 Y HN 0.025 nan 8.280 nan 0.000 0.488 198 P HA 0.117 nan 4.420 nan 0.000 0.269 198 P C 0.353 177.616 177.300 -0.062 0.000 1.215 198 P CA 0.783 63.943 63.100 0.100 0.000 0.780 198 P CB 0.539 32.313 31.700 0.123 0.000 0.898 199 G N 1.052 109.666 108.800 -0.310 0.000 2.176 199 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.252 199 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.252 199 G C -0.042 174.571 174.900 -0.478 0.000 1.024 199 G CA 0.141 44.955 45.100 -0.476 0.000 0.755 199 G HN 0.608 nan 8.290 nan 0.000 0.507 200 Y N -2.503 117.611 120.300 -0.310 0.000 3.178 200 Y HA -0.247 4.301 4.550 -0.003 0.000 0.200 200 Y C 1.030 176.640 175.900 -0.484 0.000 1.427 200 Y CA 0.795 58.314 58.100 -0.968 0.000 1.250 200 Y CB -1.559 36.328 38.460 -0.956 0.000 1.421 200 Y HN 0.674 nan 8.280 nan 0.000 0.506 201 R N 0.191 120.724 120.500 0.056 0.000 2.892 201 R HA 0.781 5.119 4.340 -0.003 0.000 0.265 201 R C 0.703 177.266 176.300 0.438 0.000 1.025 201 R CA -0.599 55.660 56.100 0.265 0.000 0.982 201 R CB 2.198 32.625 30.300 0.211 0.000 1.185 201 R HN 0.416 nan 8.270 nan 0.000 0.484 202 G N 0.312 109.369 108.800 0.428 0.000 2.627 202 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.214 202 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.214 202 G C -0.826 174.180 174.900 0.176 0.000 1.331 202 G CA -0.791 44.498 45.100 0.315 0.000 0.891 202 G HN 0.524 nan 8.290 nan 0.000 0.539 203 Y N 1.314 121.649 120.300 0.060 0.000 2.805 203 Y HA 0.281 4.830 4.550 -0.002 0.000 0.337 203 Y C 1.586 177.191 175.900 -0.492 0.000 1.252 203 Y CA 0.580 58.577 58.100 -0.172 0.000 1.515 203 Y CB 0.334 38.677 38.460 -0.196 0.000 1.305 203 Y HN 0.521 nan 8.280 nan 0.000 0.600 204 Q N 2.508 122.029 119.800 -0.465 0.000 2.306 204 Q HA 0.464 4.802 4.340 -0.003 0.000 0.265 204 Q C -1.758 173.748 176.000 -0.824 0.000 1.022 204 Q CA -0.879 54.503 55.803 -0.701 0.000 0.853 204 Q CB 2.109 30.601 28.738 -0.410 0.000 1.327 204 Q HN 0.567 nan 8.270 nan 0.000 0.449 205 Y N 0.824 121.023 120.300 -0.168 0.000 2.354 205 Y HA 0.327 4.875 4.550 -0.002 0.000 0.330 205 Y C -0.806 175.039 175.900 -0.091 0.000 1.011 205 Y CA -1.082 56.992 58.100 -0.043 0.000 1.099 205 Y CB 1.309 39.809 38.460 0.066 0.000 1.179 205 Y HN 0.458 nan 8.280 nan 0.000 0.442 206 L N 5.050 126.348 121.223 0.125 0.000 2.360 206 L HA 0.418 4.756 4.340 -0.003 0.000 0.276 206 L C -1.036 175.895 176.870 0.101 0.000 1.121 206 L CA 0.035 54.933 54.840 0.096 0.000 0.845 206 L CB 0.296 42.422 42.059 0.112 0.000 1.143 206 L HN 0.602 nan 8.230 nan 0.000 0.452 207 L N 5.999 127.259 121.223 0.062 0.000 2.366 207 L HA 0.450 4.789 4.340 -0.003 0.000 0.266 207 L C -0.103 176.886 176.870 0.200 0.000 1.010 207 L CA -0.337 54.493 54.840 -0.017 0.000 0.879 207 L CB 0.948 42.855 42.059 -0.254 0.000 1.228 207 L HN 0.639 nan 8.230 nan 0.000 0.439 208 E N 3.066 123.451 120.200 0.308 0.000 2.280 208 E HA 0.358 4.707 4.350 -0.003 0.000 0.264 208 E C -2.337 174.444 176.600 0.301 0.000 1.064 208 E CA -2.035 54.520 56.400 0.257 0.000 0.900 208 E CB 0.702 30.515 29.700 0.188 0.000 1.123 208 E HN 0.224 nan 8.360 nan 0.000 0.418 209 P HA 0.043 nan 4.420 nan 0.000 0.264 209 P C -0.352 177.017 177.300 0.115 0.000 1.183 209 P CA 0.700 63.886 63.100 0.142 0.000 0.763 209 P CB 0.409 32.140 31.700 0.053 0.000 0.807 210 G N 1.740 110.608 108.800 0.113 0.000 2.359 210 G HA2 0.133 4.091 3.960 -0.003 0.000 0.314 210 G HA3 0.133 4.091 3.960 -0.003 0.000 0.314 210 G C -2.149 172.790 174.900 0.065 0.000 1.364 210 G CA -0.818 44.278 45.100 -0.007 0.000 0.978 210 G HN 0.360 nan 8.290 nan 0.000 0.615 211 D N -0.017 120.363 120.400 -0.033 0.000 2.256 211 D HA 0.617 5.256 4.640 -0.003 0.000 0.240 211 D C -0.819 175.572 176.300 0.152 0.000 1.062 211 D CA 0.106 54.201 54.000 0.158 0.000 0.832 211 D CB 1.309 42.149 40.800 0.066 0.000 1.135 211 D HN 0.187 nan 8.370 nan 0.000 0.484 212 F N 1.455 121.641 119.950 0.393 0.000 2.366 212 F HA 0.258 4.784 4.527 -0.002 0.000 0.366 212 F C 1.740 177.701 175.800 0.268 0.000 1.096 212 F CA -0.894 57.321 58.000 0.359 0.000 1.060 212 F CB 1.215 40.551 39.000 0.560 0.000 1.282 212 F HN 0.235 nan 8.300 nan 0.000 0.450 213 R N 0.676 121.261 120.500 0.141 0.000 2.276 213 R HA 0.079 4.418 4.340 -0.003 0.000 0.203 213 R C -0.078 176.107 176.300 -0.192 0.000 1.017 213 R CA 0.835 56.736 56.100 -0.331 0.000 1.010 213 R CB 0.040 30.148 30.300 -0.319 0.000 0.900 213 R HN 0.559 nan 8.270 nan 0.000 0.469 214 H N -0.629 118.323 119.070 -0.197 0.000 3.046 214 H HA 0.008 4.562 4.556 -0.003 0.000 0.363 214 H C -0.407 174.516 175.328 -0.676 0.000 1.203 214 H CA -0.982 54.807 56.048 -0.431 0.000 1.169 214 H CB 0.914 30.309 29.762 -0.612 0.000 1.851 214 H HN 0.175 nan 8.280 nan 0.000 0.546 215 W N 4.344 124.919 121.300 -1.207 0.000 2.392 215 W HA -0.052 4.607 4.660 -0.003 0.000 0.279 215 W C 0.800 176.499 176.519 -1.366 0.000 1.225 215 W CA 0.934 57.106 57.345 -1.955 0.000 1.233 215 W CB -0.804 27.948 29.460 -1.179 0.000 1.122 215 W HN 0.504 nan 8.180 nan 0.000 0.561 216 N N 1.024 119.279 118.700 -0.742 0.000 2.272 216 N HA -0.193 4.546 4.740 -0.003 0.000 0.185 216 N C 1.381 176.722 175.510 -0.282 0.000 1.014 216 N CA 1.569 54.382 53.050 -0.395 0.000 0.870 216 N CB -0.294 38.006 38.487 -0.313 0.000 0.975 216 N HN 0.429 nan 8.380 nan 0.000 0.433 217 E N -0.025 120.033 120.200 -0.237 0.000 2.347 217 E HA -0.148 4.200 4.350 -0.003 0.000 0.196 217 E C 0.740 177.560 176.600 0.368 0.000 1.008 217 E CA 0.721 57.169 56.400 0.081 0.000 0.852 217 E CB -0.027 29.800 29.700 0.211 0.000 0.783 217 E HN 0.705 nan 8.360 nan 0.000 0.505 218 W N -0.790 120.630 121.300 0.200 0.000 3.123 218 W HA 0.496 5.154 4.660 -0.003 0.000 0.383 218 W C 0.833 177.394 176.519 0.070 0.000 1.102 218 W CA -0.077 57.323 57.345 0.092 0.000 1.865 218 W CB -0.057 29.262 29.460 -0.235 0.000 1.111 218 W HN -0.024 nan 8.180 nan 0.000 0.621 219 G N 0.438 109.266 108.800 0.046 0.000 2.141 219 G HA2 -0.033 3.925 3.960 -0.003 0.000 0.242 219 G HA3 -0.033 3.925 3.960 -0.003 0.000 0.242 219 G C 0.325 175.263 174.900 0.064 0.000 0.982 219 G CA -0.260 44.910 45.100 0.117 0.000 0.662 219 G HN 0.893 nan 8.290 nan 0.000 0.527 220 A N -0.625 122.041 122.820 -0.256 0.000 2.309 220 A HA 0.756 5.074 4.320 -0.003 0.000 0.298 220 A C 0.671 178.326 177.584 0.119 0.000 1.165 220 A CA 0.285 52.205 52.037 -0.195 0.000 0.821 220 A CB 0.673 19.336 19.000 -0.562 0.000 1.102 220 A HN 0.973 nan 8.150 nan 0.000 0.500 221 F N 1.012 120.995 119.950 0.055 0.000 2.234 221 F HA 0.077 4.602 4.527 -0.003 0.000 0.296 221 F C 1.027 176.976 175.800 0.249 0.000 1.089 221 F CA 1.587 59.664 58.000 0.129 0.000 1.343 221 F CB 0.161 39.205 39.000 0.074 0.000 1.040 221 F HN 0.648 nan 8.300 nan 0.000 0.498 222 Q N 0.224 120.085 119.800 0.103 0.000 2.433 222 Q HA 0.306 4.644 4.340 -0.003 0.000 0.279 222 Q C -2.266 173.395 176.000 -0.565 0.000 1.105 222 Q CA -2.204 53.438 55.803 -0.268 0.000 0.815 222 Q CB 2.188 30.879 28.738 -0.077 0.000 1.403 222 Q HN -0.132 nan 8.270 nan 0.000 0.435 223 P HA 0.027 nan 4.420 nan 0.000 0.214 223 P C -1.157 175.953 177.300 -0.318 0.000 1.807 223 P CA 0.121 62.716 63.100 -0.841 0.000 0.921 223 P CB 0.112 30.986 31.700 -1.375 0.000 1.835 224 Q N 1.418 121.145 119.800 -0.122 0.000 2.290 224 Q HA 0.639 4.978 4.340 -0.003 0.000 0.259 224 Q C -1.113 174.939 176.000 0.087 0.000 0.941 224 Q CA -0.559 55.237 55.803 -0.011 0.000 0.912 224 Q CB 1.176 29.929 28.738 0.025 0.000 1.244 224 Q HN 0.165 nan 8.270 nan 0.000 0.441 225 M N 3.664 123.301 119.600 0.061 0.000 2.322 225 M HA 0.202 4.680 4.480 -0.003 0.000 0.285 225 M C -1.284 175.050 176.300 0.056 0.000 1.119 225 M CA 0.004 55.362 55.300 0.096 0.000 0.953 225 M CB 1.945 34.586 32.600 0.068 0.000 1.701 225 M HN 0.785 nan 8.290 nan 0.000 0.479 226 Q N 1.004 120.869 119.800 0.109 0.000 2.157 226 Q HA 0.256 4.595 4.340 -0.003 0.000 0.235 226 Q C -0.551 175.533 176.000 0.139 0.000 0.803 226 Q CA -0.113 55.766 55.803 0.126 0.000 0.967 226 Q CB 1.597 30.508 28.738 0.287 0.000 1.150 226 Q HN 0.788 nan 8.270 nan 0.000 0.482 227 S N -0.156 115.650 115.700 0.176 0.000 2.596 227 S HA 0.780 5.249 4.470 -0.003 0.000 0.270 227 S C -1.552 173.264 174.600 0.359 0.000 1.155 227 S CA -0.849 57.471 58.200 0.200 0.000 0.827 227 S CB 2.335 65.562 63.200 0.047 0.000 1.130 227 S HN 0.076 nan 8.310 nan 0.000 0.467 228 L N 1.035 122.523 121.223 0.442 0.000 2.611 228 L HA 0.712 5.050 4.340 -0.003 0.000 0.260 228 L C -1.210 175.964 176.870 0.506 0.000 0.924 228 L CA -0.281 54.806 54.840 0.411 0.000 0.901 228 L CB 1.948 44.078 42.059 0.118 0.000 1.369 228 L HN 1.114 nan 8.230 nan 0.000 0.415 229 R N 3.002 123.755 120.500 0.422 0.000 2.771 229 R HA 0.758 5.096 4.340 -0.003 0.000 0.274 229 R C -1.165 175.167 176.300 0.053 0.000 0.987 229 R CA -1.064 55.137 56.100 0.170 0.000 0.908 229 R CB 1.640 31.787 30.300 -0.255 0.000 1.213 229 R HN 0.592 nan 8.270 nan 0.000 0.468 230 R N 1.265 121.540 120.500 -0.375 0.000 2.389 230 R HA 0.169 4.507 4.340 -0.003 0.000 0.295 230 R C -0.442 175.574 176.300 -0.474 0.000 1.075 230 R CA -0.666 54.906 56.100 -0.880 0.000 1.005 230 R CB 0.533 29.933 30.300 -1.500 0.000 0.987 230 R HN 0.355 nan 8.270 nan 0.000 0.452 231 L N 4.388 125.458 121.223 -0.255 0.000 2.295 231 L HA 0.238 4.576 4.340 -0.003 0.000 0.288 231 L C -0.384 176.448 176.870 -0.065 0.000 1.079 231 L CA 0.531 55.322 54.840 -0.082 0.000 0.830 231 L CB 0.131 42.205 42.059 0.025 0.000 1.200 231 L HN 0.496 nan 8.230 nan 0.000 0.438 232 R N 3.115 123.560 120.500 -0.093 0.000 2.621 232 R HA 0.388 4.726 4.340 -0.003 0.000 0.284 232 R C -1.419 174.907 176.300 0.042 0.000 0.998 232 R CA -0.888 55.182 56.100 -0.049 0.000 0.895 232 R CB 2.064 32.273 30.300 -0.153 0.000 1.195 232 R HN 0.462 nan 8.270 nan 0.000 0.450 233 D N 2.283 122.776 120.400 0.154 0.000 2.256 233 D HA 0.062 4.701 4.640 -0.003 0.000 0.240 233 D C 0.480 176.906 176.300 0.210 0.000 1.062 233 D CA -0.258 53.864 54.000 0.204 0.000 0.832 233 D CB 1.641 42.625 40.800 0.308 0.000 1.135 233 D HN 0.397 nan 8.370 nan 0.000 0.484 234 K N 3.006 123.464 120.400 0.098 0.000 2.211 234 K HA -0.162 4.156 4.320 -0.003 0.000 0.204 234 K C 1.071 177.700 176.600 0.049 0.000 1.047 234 K CA 1.145 57.470 56.287 0.063 0.000 0.935 234 K CB 0.286 32.801 32.500 0.024 0.000 0.728 234 K HN 0.484 nan 8.250 nan 0.000 0.452 235 Q N -0.864 118.934 119.800 -0.004 0.000 2.364 235 Q HA -0.151 4.188 4.340 -0.003 0.000 0.207 235 Q C 1.384 177.268 176.000 -0.194 0.000 0.970 235 Q CA 1.020 56.744 55.803 -0.132 0.000 0.888 235 Q CB -0.246 28.351 28.738 -0.235 0.000 0.951 235 Q HN 0.471 nan 8.270 nan 0.000 0.469 236 W N -0.482 120.807 121.300 -0.019 0.000 3.180 236 W HA 0.046 4.704 4.660 -0.003 0.000 0.254 236 W C 1.339 177.851 176.519 -0.012 0.000 1.318 236 W CA 1.019 58.356 57.345 -0.014 0.000 1.608 236 W CB 0.066 29.520 29.460 -0.009 0.000 1.124 236 W HN 0.305 nan 8.180 nan 0.000 0.694 237 H N 0.000 119.165 119.070 0.158 0.000 2.539 237 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 237 H CA 0.000 nan 56.048 nan 0.000 1.023 237 H CB 0.000 nan 29.762 nan 0.000 1.292 237 H HN 0.000 nan 8.280 nan 0.000 0.496