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 1ex4_1_A DATA FIRST_RESID 56 DATA SEQUENCE SSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTIHT DNGSNFTGAT VRAACDWAGI KQEDGIXXXP QSQGVVESMN DATA SEQUENCE KELKKIIGQV RDQAEHLKTA VQMAVFIHNK KRKGGIGGYS AGERIVDIIA DATA SEQUENCE TDIQTKELQK QITKIQNFRV YYRDSRNSLW KGPAKLLWKG EGAVVIQDNS DATA SEQUENCE DIKVVPRRKA KIIRD 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 56 S HA 0.000 nan 4.470 nan 0.000 0.327 56 S C 0.000 174.549 174.600 -0.085 0.000 1.055 56 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 56 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 57 S N 3.914 119.558 115.700 -0.094 0.000 2.420 57 S HA -0.021 4.449 4.470 0.000 0.000 0.237 57 S C -1.130 173.338 174.600 -0.220 0.000 1.023 57 S CA 1.322 59.429 58.200 -0.154 0.000 0.991 57 S CB -0.475 62.658 63.200 -0.111 0.000 0.792 57 S HN 0.773 nan 8.310 nan 0.000 0.488 58 P HA 0.211 nan 4.420 nan 0.000 0.255 58 P C 0.518 177.769 177.300 -0.081 0.000 1.357 58 P CA 0.547 63.602 63.100 -0.074 0.000 0.839 58 P CB -0.152 31.541 31.700 -0.011 0.000 1.356 59 G N -0.519 108.165 108.800 -0.192 0.000 4.162 59 G HA2 0.203 4.163 3.960 0.000 0.000 0.252 59 G HA3 0.203 4.163 3.960 0.000 0.000 0.252 59 G C 0.094 174.884 174.900 -0.184 0.000 1.064 59 G CA -0.078 44.967 45.100 -0.093 0.000 0.850 59 G HN 0.114 nan 8.290 nan 0.000 0.454 60 I N 1.127 121.420 120.570 -0.462 0.000 2.371 60 I HA 0.396 4.566 4.170 0.000 0.000 0.290 60 I C -0.730 174.973 176.117 -0.689 0.000 1.028 60 I CA -0.393 60.596 61.300 -0.517 0.000 1.345 60 I CB 0.827 38.513 38.000 -0.523 0.000 1.407 60 I HN 0.026 nan 8.210 nan 0.000 0.501 61 W N 4.946 126.014 121.300 -0.388 0.000 2.957 61 W HA 0.438 5.098 4.660 -0.000 0.000 0.336 61 W C -0.658 175.731 176.519 -0.217 0.000 1.087 61 W CA -0.484 56.715 57.345 -0.244 0.000 1.235 61 W CB 1.339 30.725 29.460 -0.124 0.000 1.399 61 W HN 0.308 nan 8.180 nan 0.000 0.480 62 Q N 3.434 123.296 119.800 0.104 0.000 2.307 62 Q HA 0.598 4.939 4.340 0.000 0.000 0.262 62 Q C -0.749 175.271 176.000 0.032 0.000 0.961 62 Q CA -0.745 55.093 55.803 0.057 0.000 0.882 62 Q CB 1.835 30.600 28.738 0.045 0.000 1.264 62 Q HN 0.389 nan 8.270 nan 0.000 0.446 63 L N 2.529 123.677 121.223 -0.126 0.000 2.333 63 L HA 0.586 4.927 4.340 0.000 0.000 0.280 63 L C -0.957 175.643 176.870 -0.450 0.000 1.004 63 L CA -0.727 53.938 54.840 -0.290 0.000 0.820 63 L CB 1.608 43.361 42.059 -0.510 0.000 1.247 63 L HN 0.533 nan 8.230 nan 0.000 0.416 64 D N 1.153 121.465 120.400 -0.147 0.000 2.857 64 D HA 0.417 5.057 4.640 0.000 0.000 0.227 64 D C -1.324 175.081 176.300 0.174 0.000 1.192 64 D CA -0.081 53.951 54.000 0.053 0.000 0.857 64 D CB 2.227 43.047 40.800 0.032 0.000 1.645 64 D HN 0.335 nan 8.370 nan 0.000 0.482 65 C N 1.549 120.994 119.300 0.241 0.000 2.329 65 C HA 0.846 5.306 4.460 0.000 0.000 0.329 65 C C 0.286 175.163 174.990 -0.188 0.000 1.275 65 C CA -0.348 58.677 59.018 0.011 0.000 1.726 65 C CB 0.150 27.861 27.740 -0.048 0.000 2.291 65 C HN 0.712 nan 8.230 nan 0.000 0.514 66 T N 0.504 114.866 114.554 -0.319 0.000 2.916 66 T HA 0.690 5.040 4.350 0.000 0.000 0.292 66 T C -1.227 173.102 174.700 -0.617 0.000 1.064 66 T CA -0.651 61.215 62.100 -0.391 0.000 1.011 66 T CB 1.247 70.044 68.868 -0.118 0.000 1.152 66 T HN 0.704 nan 8.240 nan 0.000 0.510 67 H N -0.009 119.063 119.070 0.002 0.000 2.538 67 H HA 0.792 5.349 4.556 0.000 0.000 0.353 67 H C -1.101 174.226 175.328 -0.002 0.000 1.109 67 H CA -0.927 55.119 56.048 -0.004 0.000 1.192 67 H CB 1.547 31.306 29.762 -0.005 0.000 1.555 67 H HN 0.602 nan 8.280 nan 0.000 0.518 68 L N 2.647 123.918 121.223 0.081 0.000 2.438 68 L HA 0.259 4.599 4.340 0.000 0.000 0.270 68 L C 0.444 177.338 176.870 0.040 0.000 0.972 68 L CA -0.445 54.425 54.840 0.050 0.000 0.831 68 L CB 1.275 43.347 42.059 0.022 0.000 1.273 68 L HN 0.986 nan 8.230 nan 0.000 0.405 69 E N 2.319 122.539 120.200 0.034 0.000 2.670 69 E HA -0.314 4.036 4.350 0.000 0.000 0.256 69 E C 0.503 177.115 176.600 0.020 0.000 1.264 69 E CA 1.181 57.594 56.400 0.022 0.000 0.713 69 E CB -1.578 28.131 29.700 0.015 0.000 1.308 69 E HN 1.091 nan 8.360 nan 0.000 0.427 70 G N -0.597 108.221 108.800 0.030 0.000 3.594 70 G HA2 0.080 4.040 3.960 0.000 0.000 0.107 70 G HA3 0.080 4.040 3.960 0.000 0.000 0.107 70 G C -0.174 174.749 174.900 0.038 0.000 1.307 70 G CA -0.063 45.052 45.100 0.025 0.000 1.089 70 G HN 0.148 nan 8.290 nan 0.000 0.364 71 K N -0.198 120.225 120.400 0.038 0.000 2.270 71 K HA 0.819 5.139 4.320 0.000 0.000 0.248 71 K C -0.013 176.614 176.600 0.045 0.000 1.076 71 K CA -0.445 55.869 56.287 0.045 0.000 0.957 71 K CB 1.388 33.901 32.500 0.021 0.000 1.400 71 K HN 0.276 nan 8.250 nan 0.000 0.573 72 V N 1.723 121.643 119.914 0.011 0.000 2.966 72 V HA 0.598 4.718 4.120 0.000 0.000 0.317 72 V C 0.011 176.042 176.094 -0.104 0.000 1.070 72 V CA -0.790 61.462 62.300 -0.081 0.000 1.008 72 V CB 1.210 32.974 31.823 -0.099 0.000 1.070 72 V HN 0.683 nan 8.190 nan 0.000 0.457 73 I N -0.315 120.162 120.570 -0.155 0.000 2.752 73 I HA 0.571 4.741 4.170 0.000 0.000 0.295 73 I C -1.211 174.795 176.117 -0.185 0.000 1.219 73 I CA -0.777 60.433 61.300 -0.149 0.000 1.030 73 I CB 2.025 39.960 38.000 -0.108 0.000 1.259 73 I HN 0.376 nan 8.210 nan 0.000 0.423 74 L N 5.428 126.477 121.223 -0.290 0.000 2.326 74 L HA 0.546 4.886 4.340 0.000 0.000 0.278 74 L C -0.643 176.041 176.870 -0.310 0.000 1.092 74 L CA -0.726 53.883 54.840 -0.384 0.000 0.810 74 L CB 1.693 43.182 42.059 -0.951 0.000 1.153 74 L HN 0.467 nan 8.230 nan 0.000 0.439 75 V N 3.683 123.539 119.914 -0.096 0.000 2.398 75 V HA 0.420 4.541 4.120 0.000 0.000 0.282 75 V C 0.118 176.280 176.094 0.115 0.000 1.014 75 V CA -0.619 61.688 62.300 0.011 0.000 0.838 75 V CB 1.403 33.218 31.823 -0.013 0.000 1.018 75 V HN 0.818 nan 8.190 nan 0.000 0.432 76 A N 4.808 127.781 122.820 0.255 0.000 2.301 76 A HA 0.837 5.157 4.320 0.000 0.000 0.298 76 A C -0.473 177.305 177.584 0.323 0.000 1.185 76 A CA -0.382 51.822 52.037 0.278 0.000 0.830 76 A CB 1.007 20.131 19.000 0.207 0.000 1.112 76 A HN 0.713 nan 8.150 nan 0.000 0.508 77 V N 3.840 123.976 119.914 0.369 0.000 2.531 77 V HA 0.219 4.339 4.120 0.000 0.000 0.301 77 V C -0.085 176.131 176.094 0.204 0.000 1.034 77 V CA -0.618 61.849 62.300 0.279 0.000 0.865 77 V CB 1.554 33.433 31.823 0.094 0.000 0.995 77 V HN 0.957 nan 8.190 nan 0.000 0.424 78 H N 4.793 123.724 119.070 -0.232 0.000 3.014 78 H HA 0.200 4.756 4.556 0.001 0.000 0.266 78 H C 1.032 176.079 175.328 -0.469 0.000 1.455 78 H CA 0.045 55.514 56.048 -0.965 0.000 1.402 78 H CB 1.032 29.936 29.762 -1.431 0.000 1.626 78 H HN 0.535 nan 8.280 nan 0.000 0.520 79 V N 5.005 124.663 119.914 -0.427 0.000 2.257 79 V HA -0.439 3.681 4.120 0.000 0.000 0.257 79 V C 2.744 178.738 176.094 -0.167 0.000 1.077 79 V CA 2.530 64.681 62.300 -0.247 0.000 1.063 79 V CB -1.358 30.305 31.823 -0.267 0.000 0.664 79 V HN 0.794 nan 8.190 nan 0.000 0.450 80 A N 0.264 122.933 122.820 -0.252 0.000 1.908 80 A HA -0.231 4.089 4.320 0.000 0.000 0.218 80 A C 2.405 180.005 177.584 0.027 0.000 1.181 80 A CA 2.991 54.978 52.037 -0.083 0.000 0.627 80 A CB -0.599 18.356 19.000 -0.076 0.000 0.818 80 A HN 0.806 nan 8.150 nan 0.000 0.445 81 S N -3.698 112.077 115.700 0.126 0.000 2.497 81 S HA 0.439 4.909 4.470 0.000 0.000 0.221 81 S C 1.505 176.136 174.600 0.052 0.000 1.037 81 S CA 1.073 59.284 58.200 0.017 0.000 0.920 81 S CB 0.346 63.453 63.200 -0.155 0.000 0.800 81 S HN 1.896 nan 8.310 nan 0.000 0.505 82 G N 0.535 109.388 108.800 0.088 0.000 2.213 82 G HA2 -0.301 3.660 3.960 0.000 0.000 0.226 82 G HA3 -0.301 3.660 3.960 0.000 0.000 0.226 82 G C -0.042 174.997 174.900 0.231 0.000 0.992 82 G CA -0.069 45.119 45.100 0.147 0.000 0.632 82 G HN 0.679 nan 8.290 nan 0.000 0.511 83 Y N 2.959 123.267 120.300 0.014 0.000 2.834 83 Y HA 0.374 4.924 4.550 0.000 0.000 0.355 83 Y C 1.113 177.095 175.900 0.138 0.000 1.287 83 Y CA 0.086 58.200 58.100 0.025 0.000 1.647 83 Y CB -0.185 38.148 38.460 -0.210 0.000 1.221 83 Y HN 0.329 nan 8.280 nan 0.000 0.519 84 I N 4.854 125.328 120.570 -0.159 0.000 3.244 84 I HA 0.264 4.434 4.170 0.000 0.000 0.314 84 I C -0.060 175.864 176.117 -0.322 0.000 1.043 84 I CA -0.617 60.589 61.300 -0.156 0.000 1.099 84 I CB 1.217 39.102 38.000 -0.192 0.000 1.449 84 I HN 0.595 nan 8.210 nan 0.000 0.625 85 E N 1.553 121.709 120.200 -0.073 0.000 2.611 85 E HA 0.383 4.733 4.350 0.000 0.000 0.385 85 E C -1.560 175.164 176.600 0.207 0.000 1.045 85 E CA -0.225 56.184 56.400 0.015 0.000 0.712 85 E CB 0.588 30.304 29.700 0.026 0.000 1.519 85 E HN 0.707 nan 8.360 nan 0.000 0.389 86 A N 2.845 125.734 122.820 0.115 0.000 2.279 86 A HA 0.783 5.104 4.320 0.000 0.000 0.303 86 A C -0.341 177.285 177.584 0.070 0.000 1.108 86 A CA -0.334 51.740 52.037 0.062 0.000 0.830 86 A CB 1.312 20.308 19.000 -0.007 0.000 1.106 86 A HN 0.513 nan 8.150 nan 0.000 0.493 87 E N 0.734 120.881 120.200 -0.089 0.000 2.335 87 E HA 0.419 4.769 4.350 0.000 0.000 0.280 87 E C -1.822 174.700 176.600 -0.129 0.000 0.918 87 E CA -0.618 55.754 56.400 -0.047 0.000 0.765 87 E CB 2.013 31.749 29.700 0.060 0.000 1.218 87 E HN 0.379 nan 8.360 nan 0.000 0.425 88 V N 6.061 125.946 119.914 -0.049 0.000 2.381 88 V HA 0.138 4.258 4.120 0.000 0.000 0.257 88 V C 0.515 176.580 176.094 -0.048 0.000 1.057 88 V CA -0.021 62.249 62.300 -0.050 0.000 1.013 88 V CB -0.766 31.052 31.823 -0.010 0.000 1.069 88 V HN 0.436 nan 8.190 nan 0.000 0.484 89 I N 5.145 125.662 120.570 -0.088 0.000 2.428 89 I HA 0.400 4.570 4.170 0.000 0.000 0.289 89 I C -0.818 175.274 176.117 -0.041 0.000 1.019 89 I CA -1.846 59.417 61.300 -0.062 0.000 1.351 89 I CB 0.970 38.911 38.000 -0.098 0.000 1.412 89 I HN 0.303 nan 8.210 nan 0.000 0.513 90 P HA -0.173 nan 4.420 nan 0.000 0.205 90 P C 0.568 177.854 177.300 -0.023 0.000 1.164 90 P CA 1.325 64.415 63.100 -0.018 0.000 0.938 90 P CB 0.010 31.700 31.700 -0.017 0.000 0.777 91 A N -0.577 122.225 122.820 -0.029 0.000 2.248 91 A HA 0.275 4.596 4.320 0.000 0.000 0.316 91 A C 0.610 178.162 177.584 -0.053 0.000 1.101 91 A CA -0.457 51.560 52.037 -0.032 0.000 0.875 91 A CB 0.252 19.234 19.000 -0.031 0.000 1.207 91 A HN 0.198 nan 8.150 nan 0.000 0.504 92 E N 0.249 120.415 120.200 -0.056 0.000 2.411 92 E HA 0.175 4.526 4.350 0.000 0.000 0.228 92 E C -0.072 176.453 176.600 -0.125 0.000 1.169 92 E CA -0.109 56.232 56.400 -0.098 0.000 1.421 92 E CB -0.216 29.449 29.700 -0.059 0.000 1.333 92 E HN 0.734 nan 8.360 nan 0.000 0.434 93 T N -3.804 110.690 114.554 -0.100 0.000 2.934 93 T HA 0.388 4.739 4.350 0.000 0.000 0.283 93 T C 1.105 175.748 174.700 -0.094 0.000 1.005 93 T CA -0.519 61.529 62.100 -0.088 0.000 1.041 93 T CB 1.765 70.602 68.868 -0.052 0.000 1.042 93 T HN 0.069 nan 8.240 nan 0.000 0.505 94 G N -0.139 108.617 108.800 -0.073 0.000 3.155 94 G HA2 0.084 4.044 3.960 0.000 0.000 0.213 94 G HA3 0.084 4.044 3.960 0.000 0.000 0.213 94 G C 1.020 175.925 174.900 0.009 0.000 1.196 94 G CA 0.034 45.112 45.100 -0.037 0.000 0.846 94 G HN 0.701 nan 8.290 nan 0.000 0.516 95 Q N 0.045 119.845 119.800 0.000 0.000 2.324 95 Q HA 0.098 4.438 4.340 0.000 0.000 0.207 95 Q C 2.193 178.222 176.000 0.048 0.000 0.928 95 Q CA 0.724 56.534 55.803 0.012 0.000 0.890 95 Q CB 0.047 28.775 28.738 -0.018 0.000 1.001 95 Q HN 0.289 nan 8.270 nan 0.000 0.517 96 E N -0.326 119.900 120.200 0.044 0.000 2.076 96 E HA -0.049 4.302 4.350 0.000 0.000 0.190 96 E C 1.893 178.610 176.600 0.196 0.000 0.979 96 E CA 1.451 57.913 56.400 0.104 0.000 0.807 96 E CB -0.298 29.426 29.700 0.040 0.000 0.761 96 E HN 0.350 nan 8.360 nan 0.000 0.454 97 T N 1.832 116.464 114.554 0.129 0.000 2.607 97 T HA -0.194 4.156 4.350 0.000 0.000 0.267 97 T C 1.996 176.857 174.700 0.269 0.000 1.049 97 T CA 2.018 64.248 62.100 0.217 0.000 1.162 97 T CB -0.386 68.555 68.868 0.122 0.000 0.863 97 T HN 0.295 nan 8.240 nan 0.000 0.424 98 A N 0.099 123.035 122.820 0.193 0.000 1.986 98 A HA -0.151 4.169 4.320 0.000 0.000 0.220 98 A C 2.097 179.784 177.584 0.172 0.000 1.171 98 A CA 1.777 53.913 52.037 0.164 0.000 0.640 98 A CB -0.922 18.148 19.000 0.117 0.000 0.811 98 A HN 0.625 nan 8.150 nan 0.000 0.451 99 Y N -1.155 119.192 120.300 0.078 0.000 2.176 99 Y HA -0.084 4.467 4.550 0.000 0.000 0.291 99 Y C 1.974 177.932 175.900 0.095 0.000 1.122 99 Y CA 1.592 59.725 58.100 0.056 0.000 1.128 99 Y CB -0.682 37.807 38.460 0.048 0.000 1.005 99 Y HN 0.344 nan 8.280 nan 0.000 0.509 100 F N -0.018 119.947 119.950 0.025 0.000 2.202 100 F HA -0.207 4.320 4.527 0.000 0.000 0.301 100 F C 1.855 177.604 175.800 -0.086 0.000 1.082 100 F CA 1.471 59.445 58.000 -0.044 0.000 1.313 100 F CB -0.477 38.558 39.000 0.059 0.000 1.024 100 F HN 0.176 nan 8.300 nan 0.000 0.495 101 L N -0.340 120.854 121.223 -0.048 0.000 2.240 101 L HA 0.011 4.351 4.340 0.000 0.000 0.211 101 L C 1.947 178.709 176.870 -0.181 0.000 1.106 101 L CA 1.115 55.866 54.840 -0.149 0.000 0.793 101 L CB -0.754 41.334 42.059 0.048 0.000 0.927 101 L HN 0.299 nan 8.230 nan 0.000 0.446 102 L N -0.890 120.233 121.223 -0.165 0.000 2.156 102 L HA -0.114 4.226 4.340 0.000 0.000 0.208 102 L C 2.223 178.969 176.870 -0.207 0.000 1.095 102 L CA 1.666 56.421 54.840 -0.142 0.000 0.770 102 L CB -0.465 41.482 42.059 -0.186 0.000 0.914 102 L HN 0.169 nan 8.230 nan 0.000 0.439 103 K N -1.094 119.094 120.400 -0.354 0.000 2.186 103 K HA -0.030 4.290 4.320 0.000 0.000 0.202 103 K C 1.905 178.331 176.600 -0.290 0.000 1.052 103 K CA 1.001 57.095 56.287 -0.321 0.000 0.965 103 K CB -0.220 32.054 32.500 -0.378 0.000 0.746 103 K HN 0.190 nan 8.250 nan 0.000 0.457 104 L N 1.143 122.118 121.223 -0.414 0.000 2.083 104 L HA -0.098 4.242 4.340 0.000 0.000 0.209 104 L C 2.057 178.784 176.870 -0.239 0.000 1.083 104 L CA 1.699 56.291 54.840 -0.414 0.000 0.752 104 L CB -0.437 41.214 42.059 -0.681 0.000 0.899 104 L HN 0.112 nan 8.230 nan 0.000 0.433 105 A N -1.173 121.531 122.820 -0.192 0.000 2.119 105 A HA 0.162 4.483 4.320 0.000 0.000 0.216 105 A C 2.186 179.756 177.584 -0.023 0.000 1.152 105 A CA 0.888 52.880 52.037 -0.074 0.000 0.708 105 A CB -1.029 17.952 19.000 -0.032 0.000 0.805 105 A HN 0.508 nan 8.150 nan 0.000 0.460 106 G N -0.515 108.254 108.800 -0.053 0.000 2.453 106 G HA2 -0.044 3.916 3.960 0.000 0.000 0.215 106 G HA3 -0.044 3.916 3.960 0.000 0.000 0.215 106 G C 1.731 176.578 174.900 -0.089 0.000 1.147 106 G CA 0.464 45.540 45.100 -0.040 0.000 0.802 106 G HN 0.522 nan 8.290 nan 0.000 0.535 107 R N -1.470 118.943 120.500 -0.144 0.000 2.112 107 R HA 0.169 4.509 4.340 0.000 0.000 0.216 107 R C 0.328 176.401 176.300 -0.378 0.000 1.080 107 R CA 0.264 56.186 56.100 -0.297 0.000 0.996 107 R CB 0.111 30.195 30.300 -0.359 0.000 0.902 107 R HN 0.392 nan 8.270 nan 0.000 0.449 108 W N 0.826 122.106 121.300 -0.033 0.000 2.762 108 W HA 0.378 5.038 4.660 -0.000 0.000 0.355 108 W C -2.161 174.392 176.519 0.058 0.000 1.124 108 W CA -2.479 54.891 57.345 0.043 0.000 1.141 108 W CB 1.014 30.566 29.460 0.154 0.000 1.432 108 W HN -0.229 nan 8.180 nan 0.000 0.586 109 P HA 0.183 nan 4.420 nan 0.000 0.284 109 P C -0.940 176.566 177.300 0.344 0.000 1.432 109 P CA 0.041 63.309 63.100 0.280 0.000 0.929 109 P CB 0.834 32.670 31.700 0.227 0.000 1.158 110 V N 5.512 125.569 119.914 0.240 0.000 2.407 110 V HA 0.236 4.356 4.120 0.000 0.000 0.278 110 V C 1.250 177.442 176.094 0.163 0.000 1.037 110 V CA 0.010 62.460 62.300 0.249 0.000 0.900 110 V CB 1.494 33.324 31.823 0.011 0.000 0.983 110 V HN 0.438 nan 8.190 nan 0.000 0.459 111 K N 2.003 122.509 120.400 0.176 0.000 2.312 111 K HA 0.271 4.591 4.320 0.000 0.000 0.206 111 K C 0.270 176.920 176.600 0.083 0.000 1.121 111 K CA 0.201 56.545 56.287 0.095 0.000 0.923 111 K CB 0.468 33.006 32.500 0.064 0.000 1.162 111 K HN 0.600 nan 8.250 nan 0.000 0.478 112 T N 1.658 116.260 114.554 0.080 0.000 2.863 112 T HA 0.462 4.812 4.350 0.000 0.000 0.285 112 T C -0.911 173.819 174.700 0.049 0.000 1.009 112 T CA -0.601 61.534 62.100 0.058 0.000 0.989 112 T CB 1.759 70.642 68.868 0.024 0.000 1.004 112 T HN -0.055 nan 8.240 nan 0.000 0.455 113 I N 2.277 122.909 120.570 0.103 0.000 2.562 113 I HA 0.357 4.528 4.170 0.000 0.000 0.301 113 I C -0.045 176.231 176.117 0.264 0.000 1.003 113 I CA -0.675 60.689 61.300 0.107 0.000 1.127 113 I CB 1.775 39.827 38.000 0.086 0.000 1.304 113 I HN 0.773 nan 8.210 nan 0.000 0.446 114 H N 3.117 122.188 119.070 0.001 0.000 2.569 114 H HA 0.193 4.749 4.556 0.000 0.000 0.247 114 H C 0.095 175.378 175.328 -0.075 0.000 1.346 114 H CA -0.567 55.467 56.048 -0.024 0.000 1.502 114 H CB 1.202 30.951 29.762 -0.020 0.000 1.512 114 H HN 0.593 nan 8.280 nan 0.000 0.502 115 T N -1.252 113.309 114.554 0.011 0.000 2.813 115 T HA -0.054 4.296 4.350 0.000 0.000 0.297 115 T C 0.984 175.677 174.700 -0.011 0.000 1.036 115 T CA -0.785 61.246 62.100 -0.115 0.000 1.044 115 T CB 1.235 70.088 68.868 -0.025 0.000 0.993 115 T HN 0.565 nan 8.240 nan 0.000 0.535 116 D N 0.425 120.842 120.400 0.028 0.000 2.894 116 D HA -0.010 4.630 4.640 0.000 0.000 0.248 116 D C -0.132 176.255 176.300 0.145 0.000 1.291 116 D CA -0.669 53.385 54.000 0.090 0.000 0.840 116 D CB -1.097 39.763 40.800 0.099 0.000 1.044 116 D HN 0.572 nan 8.370 nan 0.000 0.484 117 N N 0.472 119.259 118.700 0.146 0.000 2.702 117 N HA -0.152 4.589 4.740 0.000 0.000 0.261 117 N C 0.251 175.844 175.510 0.139 0.000 0.965 117 N CA 1.364 54.495 53.050 0.136 0.000 0.795 117 N CB -1.091 37.443 38.487 0.079 0.000 0.909 117 N HN 0.582 nan 8.380 nan 0.000 0.546 118 G N -0.723 108.196 108.800 0.198 0.000 2.379 118 G HA2 0.389 4.349 3.960 0.000 0.000 0.327 118 G HA3 0.389 4.349 3.960 0.000 0.000 0.327 118 G C 1.071 176.002 174.900 0.051 0.000 1.145 118 G CA 0.083 45.251 45.100 0.114 0.000 0.905 118 G HN 0.206 nan 8.290 nan 0.000 0.466 119 S N 2.835 118.545 115.700 0.016 0.000 2.434 119 S HA -0.403 4.067 4.470 0.000 0.000 0.250 119 S C 2.024 176.592 174.600 -0.053 0.000 1.102 119 S CA 2.142 60.337 58.200 -0.008 0.000 1.104 119 S CB -0.629 62.560 63.200 -0.017 0.000 0.957 119 S HN 0.652 nan 8.310 nan 0.000 0.456 120 N N 1.576 120.181 118.700 -0.158 0.000 2.011 120 N HA -0.118 4.622 4.740 0.000 0.000 0.199 120 N C 1.232 176.553 175.510 -0.315 0.000 1.047 120 N CA 2.268 55.111 53.050 -0.344 0.000 0.863 120 N CB -0.684 37.395 38.487 -0.681 0.000 1.056 120 N HN 0.544 nan 8.380 nan 0.000 0.427 121 F N -0.837 119.140 119.950 0.045 0.000 2.780 121 F HA 0.182 4.709 4.527 0.000 0.000 0.299 121 F C 1.984 177.816 175.800 0.052 0.000 1.146 121 F CA 0.554 58.588 58.000 0.056 0.000 1.428 121 F CB -0.346 38.692 39.000 0.064 0.000 1.115 121 F HN 0.023 nan 8.300 nan 0.000 0.583 122 T N -0.947 113.702 114.554 0.159 0.000 3.060 122 T HA 0.178 4.528 4.350 0.000 0.000 0.249 122 T C 1.604 176.348 174.700 0.074 0.000 1.079 122 T CA 0.385 62.554 62.100 0.114 0.000 1.013 122 T CB -0.448 68.473 68.868 0.087 0.000 0.975 122 T HN 0.280 nan 8.240 nan 0.000 0.518 123 G N 0.771 109.603 108.800 0.054 0.000 2.846 123 G HA2 0.296 4.257 3.960 0.000 0.000 0.257 123 G HA3 0.296 4.257 3.960 0.000 0.000 0.257 123 G C 1.106 176.035 174.900 0.048 0.000 1.253 123 G CA 0.113 45.234 45.100 0.036 0.000 0.918 123 G HN 0.348 nan 8.290 nan 0.000 0.597 124 A N -1.387 121.455 122.820 0.038 0.000 1.942 124 A HA 0.170 4.490 4.320 0.000 0.000 0.209 124 A C 2.305 179.916 177.584 0.045 0.000 1.214 124 A CA 1.762 53.823 52.037 0.041 0.000 0.686 124 A CB -0.500 18.518 19.000 0.030 0.000 0.871 124 A HN 1.087 nan 8.150 nan 0.000 0.460 125 T N -2.019 112.558 114.554 0.037 0.000 3.361 125 T HA 0.187 4.537 4.350 0.000 0.000 0.251 125 T C 1.090 175.823 174.700 0.055 0.000 1.131 125 T CA 0.920 63.043 62.100 0.038 0.000 1.001 125 T CB 0.019 68.900 68.868 0.022 0.000 1.003 125 T HN 0.029 nan 8.240 nan 0.000 0.558 126 V N 0.572 120.528 119.914 0.070 0.000 2.690 126 V HA 0.269 4.389 4.120 0.000 0.000 0.240 126 V C 2.664 178.823 176.094 0.109 0.000 1.078 126 V CA 0.538 62.899 62.300 0.101 0.000 1.102 126 V CB -0.276 31.618 31.823 0.119 0.000 0.800 126 V HN 0.363 nan 8.190 nan 0.000 0.479 127 R N 0.680 121.238 120.500 0.097 0.000 2.276 127 R HA 0.093 4.433 4.340 0.000 0.000 0.203 127 R C 1.960 178.315 176.300 0.092 0.000 1.017 127 R CA 0.985 57.142 56.100 0.095 0.000 1.010 127 R CB -0.128 30.221 30.300 0.083 0.000 0.900 127 R HN 0.476 nan 8.270 nan 0.000 0.469 128 A N 0.062 122.933 122.820 0.084 0.000 2.119 128 A HA 0.073 4.393 4.320 0.000 0.000 0.216 128 A C 2.033 179.683 177.584 0.110 0.000 1.152 128 A CA 1.167 53.254 52.037 0.084 0.000 0.708 128 A CB -0.185 18.851 19.000 0.060 0.000 0.805 128 A HN 0.458 nan 8.150 nan 0.000 0.460 129 A N -1.135 121.753 122.820 0.114 0.000 1.887 129 A HA 0.011 4.331 4.320 0.000 0.000 0.212 129 A C 2.161 179.870 177.584 0.208 0.000 1.198 129 A CA 1.165 53.289 52.037 0.144 0.000 0.628 129 A CB -1.132 17.928 19.000 0.101 0.000 0.847 129 A HN 0.518 nan 8.150 nan 0.000 0.449 130 C N -0.083 119.309 119.300 0.153 0.000 2.391 130 C HA -0.169 4.291 4.460 0.000 0.000 0.276 130 C C 2.431 177.501 174.990 0.133 0.000 1.217 130 C CA 1.636 60.734 59.018 0.134 0.000 1.766 130 C CB -1.268 26.535 27.740 0.105 0.000 2.046 130 C HN 0.783 nan 8.230 nan 0.000 0.475 131 D N -1.256 119.226 120.400 0.136 0.000 2.178 131 D HA -0.184 4.456 4.640 0.000 0.000 0.201 131 D C 1.876 178.255 176.300 0.132 0.000 0.980 131 D CA 0.995 55.062 54.000 0.111 0.000 0.842 131 D CB -0.261 40.601 40.800 0.104 0.000 0.948 131 D HN 0.662 nan 8.370 nan 0.000 0.472 132 W N 1.001 122.313 121.300 0.020 0.000 2.342 132 W HA -0.064 4.596 4.660 0.000 0.000 0.297 132 W C 1.815 178.340 176.519 0.011 0.000 1.213 132 W CA 2.136 59.491 57.345 0.016 0.000 1.251 132 W CB -0.450 29.020 29.460 0.017 0.000 1.136 132 W HN 0.063 nan 8.180 nan 0.000 0.526 133 A N -0.310 122.555 122.820 0.076 0.000 2.712 133 A HA 0.534 4.854 4.320 0.000 0.000 0.211 133 A C 1.400 178.932 177.584 -0.086 0.000 1.877 133 A CA 0.965 52.955 52.037 -0.079 0.000 0.686 133 A CB -0.971 18.075 19.000 0.077 0.000 1.308 133 A HN 0.575 nan 8.150 nan 0.000 0.498 134 G N -0.839 107.956 108.800 -0.009 0.000 4.890 134 G HA2 0.365 4.326 3.960 0.000 0.000 0.225 134 G HA3 0.365 4.326 3.960 0.000 0.000 0.225 134 G C -0.407 174.510 174.900 0.028 0.000 2.100 134 G CA -0.434 44.663 45.100 -0.005 0.000 0.773 134 G HN 0.304 nan 8.290 nan 0.000 0.279 135 I N 0.713 121.312 120.570 0.048 0.000 2.499 135 I HA 0.477 4.647 4.170 0.000 0.000 0.296 135 I C 0.420 176.576 176.117 0.064 0.000 0.992 135 I CA -0.666 60.671 61.300 0.061 0.000 1.297 135 I CB 1.900 39.941 38.000 0.069 0.000 1.410 135 I HN 0.051 nan 8.210 nan 0.000 0.507 136 K N 4.490 124.932 120.400 0.070 0.000 2.280 136 K HA 0.597 4.917 4.320 0.000 0.000 0.234 136 K C -1.210 175.447 176.600 0.094 0.000 1.028 136 K CA -0.627 55.702 56.287 0.071 0.000 0.882 136 K CB 1.770 34.309 32.500 0.064 0.000 1.194 136 K HN 0.601 nan 8.250 nan 0.000 0.458 137 Q N 0.837 120.690 119.800 0.088 0.000 2.379 137 Q HA 0.301 4.642 4.340 0.000 0.000 0.278 137 Q C -1.416 174.623 176.000 0.065 0.000 1.068 137 Q CA -0.852 55.011 55.803 0.100 0.000 0.816 137 Q CB 2.773 31.562 28.738 0.084 0.000 1.387 137 Q HN 0.577 nan 8.270 nan 0.000 0.413 138 E N 0.521 120.740 120.200 0.032 0.000 2.410 138 E HA 0.284 4.634 4.350 0.000 0.000 0.269 138 E C -1.130 175.420 176.600 -0.083 0.000 0.937 138 E CA -0.934 55.440 56.400 -0.043 0.000 0.793 138 E CB 1.455 31.099 29.700 -0.093 0.000 1.314 138 E HN 0.444 nan 8.360 nan 0.000 0.447 139 D N 0.451 120.805 120.400 -0.076 0.000 2.370 139 D HA 0.061 4.701 4.640 0.000 0.000 0.235 139 D C 0.344 176.589 176.300 -0.092 0.000 1.228 139 D CA 0.418 54.380 54.000 -0.063 0.000 0.884 139 D CB 0.516 41.288 40.800 -0.047 0.000 1.201 139 D HN 0.490 nan 8.370 nan 0.000 0.456 140 G N -0.341 108.426 108.800 -0.055 0.000 2.510 140 G HA2 0.360 4.320 3.960 0.000 0.000 0.280 140 G HA3 0.360 4.320 3.960 0.000 0.000 0.280 140 G C 0.405 175.275 174.900 -0.050 0.000 1.386 140 G CA -0.655 44.415 45.100 -0.050 0.000 1.047 140 G HN 0.517 nan 8.290 nan 0.000 0.527 146 Q N 0.340 120.142 119.800 0.004 0.000 2.422 146 Q HA 0.261 4.602 4.340 0.000 0.000 0.255 146 Q C 1.836 177.839 176.000 0.005 0.000 0.864 146 Q CA 1.555 57.360 55.803 0.003 0.000 0.968 146 Q CB 0.261 28.999 28.738 0.001 0.000 1.130 146 Q HN 0.135 nan 8.270 nan 0.000 0.556 147 S N -1.031 114.673 115.700 0.006 0.000 2.497 147 S HA 0.072 4.542 4.470 0.000 0.000 0.221 147 S C 1.495 176.104 174.600 0.015 0.000 1.037 147 S CA 0.367 58.574 58.200 0.011 0.000 0.920 147 S CB -0.064 63.144 63.200 0.012 0.000 0.800 147 S HN 0.473 nan 8.310 nan 0.000 0.505 148 Q N 0.989 120.796 119.800 0.011 0.000 1.895 148 Q HA -0.120 4.220 4.340 0.000 0.000 0.217 148 Q C 2.015 178.025 176.000 0.016 0.000 1.003 148 Q CA 2.174 57.985 55.803 0.014 0.000 0.871 148 Q CB -1.131 27.614 28.738 0.012 0.000 0.941 148 Q HN 0.576 nan 8.270 nan 0.000 0.421 149 G N -0.048 108.761 108.800 0.014 0.000 2.537 149 G HA2 -0.188 3.773 3.960 0.000 0.000 0.220 149 G HA3 -0.188 3.773 3.960 0.000 0.000 0.220 149 G C 1.364 176.273 174.900 0.014 0.000 1.111 149 G CA 0.854 45.963 45.100 0.015 0.000 0.748 149 G HN 0.331 nan 8.290 nan 0.000 0.564 150 V N -0.187 119.735 119.914 0.013 0.000 2.546 150 V HA -0.161 3.959 4.120 0.000 0.000 0.254 150 V C 2.597 178.697 176.094 0.009 0.000 1.076 150 V CA 1.862 64.169 62.300 0.012 0.000 1.087 150 V CB -0.046 31.782 31.823 0.008 0.000 0.674 150 V HN 0.345 nan 8.190 nan 0.000 0.470 151 V N -1.427 118.493 119.914 0.011 0.000 3.455 151 V HA 0.108 4.228 4.120 0.000 0.000 0.250 151 V C 2.048 178.144 176.094 0.002 0.000 1.230 151 V CA 0.936 63.240 62.300 0.007 0.000 1.105 151 V CB 0.575 32.407 31.823 0.015 0.000 0.850 151 V HN 0.566 nan 8.190 nan 0.000 0.461 152 E N 0.284 120.490 120.200 0.010 0.000 2.122 152 E HA -0.047 4.304 4.350 0.000 0.000 0.190 152 E C 1.943 178.547 176.600 0.007 0.000 0.977 152 E CA 1.161 57.568 56.400 0.012 0.000 0.820 152 E CB -0.044 29.669 29.700 0.020 0.000 0.770 152 E HN 0.499 nan 8.360 nan 0.000 0.462 153 S N 0.665 116.370 115.700 0.009 0.000 2.653 153 S HA -0.040 4.430 4.470 0.000 0.000 0.233 153 S C 1.430 176.032 174.600 0.002 0.000 0.970 153 S CA 0.565 58.772 58.200 0.011 0.000 0.947 153 S CB 0.018 63.229 63.200 0.018 0.000 0.771 153 S HN 0.129 nan 8.310 nan 0.000 0.538 154 M N 1.414 121.004 119.600 -0.017 0.000 2.730 154 M HA 0.296 4.776 4.480 0.000 0.000 0.258 154 M C 1.333 177.595 176.300 -0.063 0.000 1.279 154 M CA 0.778 56.041 55.300 -0.062 0.000 1.183 154 M CB -0.239 32.315 32.600 -0.076 0.000 1.291 154 M HN -0.009 nan 8.290 nan 0.000 0.518 155 N N 1.205 119.886 118.700 -0.033 0.000 2.104 155 N HA -0.176 4.564 4.740 0.000 0.000 0.190 155 N C 1.448 176.948 175.510 -0.016 0.000 1.024 155 N CA 1.552 54.587 53.050 -0.025 0.000 0.853 155 N CB -0.463 38.020 38.487 -0.008 0.000 1.008 155 N HN 0.429 nan 8.380 nan 0.000 0.424 156 K N 1.561 121.959 120.400 -0.004 0.000 2.365 156 K HA -0.034 4.286 4.320 0.000 0.000 0.197 156 K C 1.547 178.152 176.600 0.007 0.000 1.042 156 K CA 0.948 57.239 56.287 0.006 0.000 0.987 156 K CB 0.050 32.558 32.500 0.014 0.000 0.779 156 K HN 0.026 nan 8.250 nan 0.000 0.484 157 E N 1.139 121.337 120.200 -0.003 0.000 2.112 157 E HA -0.092 4.258 4.350 0.000 0.000 0.190 157 E C 1.915 178.514 176.600 -0.001 0.000 0.979 157 E CA 0.613 57.018 56.400 0.008 0.000 0.814 157 E CB -0.251 29.448 29.700 -0.001 0.000 0.762 157 E HN 0.247 nan 8.360 nan 0.000 0.460 158 L N 0.583 121.782 121.223 -0.039 0.000 2.109 158 L HA 0.009 4.349 4.340 0.000 0.000 0.207 158 L C 1.748 178.618 176.870 0.000 0.000 1.086 158 L CA 1.774 56.594 54.840 -0.033 0.000 0.760 158 L CB -0.324 41.700 42.059 -0.058 0.000 0.910 158 L HN -0.025 nan 8.230 nan 0.000 0.437 159 K N -0.111 120.290 120.400 0.001 0.000 2.001 159 K HA -0.210 4.110 4.320 0.000 0.000 0.208 159 K C 2.142 178.754 176.600 0.019 0.000 1.048 159 K CA 1.652 57.945 56.287 0.010 0.000 0.932 159 K CB -0.317 32.190 32.500 0.011 0.000 0.715 159 K HN 0.247 nan 8.250 nan 0.000 0.437 160 K N 1.308 121.721 120.400 0.022 0.000 2.173 160 K HA -0.189 4.131 4.320 0.000 0.000 0.207 160 K C 1.857 178.477 176.600 0.033 0.000 1.046 160 K CA 1.412 57.715 56.287 0.028 0.000 0.929 160 K CB -0.069 32.450 32.500 0.032 0.000 0.720 160 K HN 0.127 nan 8.250 nan 0.000 0.453 161 I N 0.347 120.941 120.570 0.040 0.000 2.339 161 I HA -0.191 3.979 4.170 0.000 0.000 0.245 161 I C 2.180 178.320 176.117 0.039 0.000 1.096 161 I CA 0.669 61.999 61.300 0.049 0.000 1.408 161 I CB -0.190 37.853 38.000 0.072 0.000 1.092 161 I HN 0.099 nan 8.210 nan 0.000 0.423 162 I N 1.326 121.916 120.570 0.033 0.000 2.248 162 I HA -0.259 3.911 4.170 0.000 0.000 0.248 162 I C 2.506 178.636 176.117 0.023 0.000 1.107 162 I CA 1.741 63.058 61.300 0.027 0.000 1.373 162 I CB -0.820 37.192 38.000 0.021 0.000 1.055 162 I HN 0.302 nan 8.210 nan 0.000 0.418 163 G N -0.215 108.598 108.800 0.021 0.000 2.534 163 G HA2 -0.163 3.798 3.960 0.000 0.000 0.217 163 G HA3 -0.163 3.798 3.960 0.000 0.000 0.217 163 G C 1.466 176.376 174.900 0.017 0.000 1.128 163 G CA 0.133 45.243 45.100 0.018 0.000 0.784 163 G HN 0.463 nan 8.290 nan 0.000 0.542 164 Q N -0.456 119.356 119.800 0.020 0.000 2.408 164 Q HA 0.146 4.486 4.340 0.000 0.000 0.205 164 Q C 1.919 177.927 176.000 0.014 0.000 0.919 164 Q CA 0.574 56.388 55.803 0.018 0.000 0.932 164 Q CB 0.716 29.468 28.738 0.023 0.000 1.058 164 Q HN 0.511 nan 8.270 nan 0.000 0.517 165 V N -3.490 116.432 119.914 0.015 0.000 3.432 165 V HA 0.284 4.404 4.120 0.000 0.000 0.298 165 V C 1.611 177.711 176.094 0.009 0.000 1.464 165 V CA -0.168 62.138 62.300 0.008 0.000 1.046 165 V CB 0.406 32.233 31.823 0.007 0.000 0.887 165 V HN -0.023 nan 8.190 nan 0.000 0.441 166 R N 2.116 122.623 120.500 0.012 0.000 2.073 166 R HA -0.074 4.266 4.340 0.000 0.000 0.234 166 R C 1.631 177.935 176.300 0.007 0.000 1.134 166 R CA 2.381 58.488 56.100 0.011 0.000 0.952 166 R CB -0.682 29.624 30.300 0.010 0.000 0.850 166 R HN 0.562 nan 8.270 nan 0.000 0.433 167 D N 0.052 120.454 120.400 0.004 0.000 2.392 167 D HA -0.106 4.534 4.640 0.000 0.000 0.228 167 D C 1.120 177.420 176.300 0.001 0.000 1.003 167 D CA 0.786 54.786 54.000 0.001 0.000 0.917 167 D CB 0.180 40.980 40.800 0.001 0.000 0.890 167 D HN 0.515 nan 8.370 nan 0.000 0.532 168 Q N -0.240 119.561 119.800 0.002 0.000 2.402 168 Q HA 0.244 4.584 4.340 0.000 0.000 0.231 168 Q C 0.667 176.670 176.000 0.006 0.000 0.888 168 Q CA 0.043 55.846 55.803 0.000 0.000 0.938 168 Q CB 0.864 29.599 28.738 -0.006 0.000 1.086 168 Q HN 0.058 nan 8.270 nan 0.000 0.543 169 A N 1.084 123.913 122.820 0.014 0.000 2.304 169 A HA 0.196 4.516 4.320 0.000 0.000 0.301 169 A C 0.192 177.803 177.584 0.045 0.000 1.132 169 A CA -0.357 51.701 52.037 0.034 0.000 0.819 169 A CB 0.634 19.659 19.000 0.041 0.000 1.094 169 A HN 0.137 nan 8.150 nan 0.000 0.492 170 E N -0.166 120.090 120.200 0.093 0.000 2.465 170 E HA 0.125 4.475 4.350 0.000 0.000 0.191 170 E C -0.619 176.008 176.600 0.045 0.000 1.053 170 E CA 0.332 56.785 56.400 0.089 0.000 0.869 170 E CB 0.112 29.900 29.700 0.147 0.000 0.977 170 E HN 0.781 nan 8.360 nan 0.000 0.483 171 H N -2.463 116.608 119.070 0.000 0.000 2.905 171 H HA 0.113 4.669 4.556 0.000 0.000 0.280 171 H C 0.017 175.347 175.328 0.003 0.000 1.445 171 H CA -0.701 55.348 56.048 0.002 0.000 1.165 171 H CB 0.583 30.348 29.762 0.004 0.000 1.857 171 H HN -0.096 nan 8.280 nan 0.000 0.567 172 L N 1.158 122.469 121.223 0.147 0.000 2.084 172 L HA 0.072 4.412 4.340 0.000 0.000 0.202 172 L C 2.014 178.925 176.870 0.069 0.000 1.074 172 L CA 1.615 56.500 54.840 0.076 0.000 0.757 172 L CB -0.635 41.456 42.059 0.052 0.000 0.918 172 L HN 0.706 nan 8.230 nan 0.000 0.444 173 K N -1.292 119.152 120.400 0.073 0.000 2.032 173 K HA -0.241 4.080 4.320 0.000 0.000 0.218 173 K C 1.731 178.357 176.600 0.044 0.000 1.054 173 K CA 2.343 58.657 56.287 0.045 0.000 0.941 173 K CB -1.814 30.702 32.500 0.027 0.000 0.720 173 K HN 0.295 nan 8.250 nan 0.000 0.449 174 T N 0.909 115.491 114.554 0.047 0.000 2.760 174 T HA -0.200 4.150 4.350 0.000 0.000 0.269 174 T C 2.088 176.808 174.700 0.033 0.000 1.047 174 T CA 1.704 63.826 62.100 0.035 0.000 1.139 174 T CB -0.404 68.490 68.868 0.045 0.000 0.855 174 T HN 0.545 nan 8.240 nan 0.000 0.471 175 A N 0.379 123.224 122.820 0.041 0.000 1.935 175 A HA 0.152 4.472 4.320 0.000 0.000 0.214 175 A C 2.552 180.157 177.584 0.036 0.000 1.178 175 A CA 0.575 52.631 52.037 0.032 0.000 0.640 175 A CB -0.594 18.425 19.000 0.031 0.000 0.825 175 A HN 0.344 nan 8.150 nan 0.000 0.447 176 V N 0.304 120.241 119.914 0.038 0.000 2.261 176 V HA -0.262 3.858 4.120 0.000 0.000 0.246 176 V C 2.787 178.915 176.094 0.056 0.000 1.047 176 V CA 2.100 64.422 62.300 0.037 0.000 1.015 176 V CB -0.717 31.122 31.823 0.026 0.000 0.642 176 V HN 0.529 nan 8.190 nan 0.000 0.446 177 Q N -0.656 119.183 119.800 0.063 0.000 2.030 177 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 177 Q C 2.197 178.269 176.000 0.120 0.000 0.986 177 Q CA 1.910 57.769 55.803 0.094 0.000 0.843 177 Q CB -0.665 28.125 28.738 0.086 0.000 0.904 177 Q HN 0.570 nan 8.270 nan 0.000 0.420 178 M N -0.056 119.585 119.600 0.068 0.000 2.255 178 M HA -0.224 4.256 4.480 0.000 0.000 0.259 178 M C 2.030 178.392 176.300 0.103 0.000 1.071 178 M CA 1.680 57.001 55.300 0.035 0.000 1.074 178 M CB -0.287 32.303 32.600 -0.017 0.000 1.384 178 M HN 0.240 nan 8.290 nan 0.000 0.415 179 A N -0.816 122.066 122.820 0.104 0.000 1.903 179 A HA -0.010 4.310 4.320 0.000 0.000 0.213 179 A C 2.151 179.831 177.584 0.160 0.000 1.185 179 A CA 0.735 52.842 52.037 0.117 0.000 0.628 179 A CB -0.652 18.391 19.000 0.072 0.000 0.830 179 A HN 0.238 nan 8.150 nan 0.000 0.446 180 V N -0.671 119.327 119.914 0.140 0.000 2.231 180 V HA -0.291 3.829 4.120 0.000 0.000 0.248 180 V C 2.270 178.483 176.094 0.199 0.000 1.054 180 V CA 2.476 64.853 62.300 0.128 0.000 1.015 180 V CB -0.979 30.906 31.823 0.103 0.000 0.638 180 V HN 0.625 nan 8.190 nan 0.000 0.444 181 F N 0.480 120.471 119.950 0.068 0.000 2.063 181 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 181 F C 2.169 178.012 175.800 0.072 0.000 1.109 181 F CA 1.943 59.987 58.000 0.073 0.000 1.212 181 F CB -0.444 38.591 39.000 0.059 0.000 0.973 181 F HN 0.068 nan 8.300 nan 0.000 0.480 182 I N -0.631 120.233 120.570 0.490 0.000 2.286 182 I HA -0.349 3.821 4.170 0.000 0.000 0.248 182 I C 2.681 178.911 176.117 0.188 0.000 1.115 182 I CA 1.770 63.267 61.300 0.329 0.000 1.392 182 I CB -0.797 37.331 38.000 0.213 0.000 1.065 182 I HN 0.329 nan 8.210 nan 0.000 0.418 183 H N 1.335 120.461 119.070 0.095 0.000 2.363 183 H HA -0.100 4.456 4.556 0.001 0.000 0.301 183 H C 1.794 177.140 175.328 0.029 0.000 1.074 183 H CA 1.523 57.602 56.048 0.050 0.000 1.354 183 H CB 0.104 29.885 29.762 0.032 0.000 1.397 183 H HN 0.260 nan 8.280 nan 0.000 0.516 184 N N 0.641 119.371 118.700 0.050 0.000 2.244 184 N HA -0.089 4.651 4.740 0.000 0.000 0.183 184 N C 1.628 177.092 175.510 -0.076 0.000 1.016 184 N CA 0.827 53.880 53.050 0.006 0.000 0.866 184 N CB 0.028 38.558 38.487 0.072 0.000 0.980 184 N HN 0.325 nan 8.380 nan 0.000 0.430 185 K N 0.608 120.941 120.400 -0.113 0.000 2.356 185 K HA 0.043 4.363 4.320 0.000 0.000 0.195 185 K C 0.485 177.042 176.600 -0.072 0.000 1.037 185 K CA -0.020 56.192 56.287 -0.125 0.000 1.014 185 K CB -0.004 32.389 32.500 -0.178 0.000 0.815 185 K HN 0.059 nan 8.250 nan 0.000 0.507 186 K N 2.612 122.969 120.400 -0.071 0.000 2.453 186 K HA -0.025 4.295 4.320 0.000 0.000 0.280 186 K C 0.066 176.616 176.600 -0.082 0.000 1.045 186 K CA 0.290 56.539 56.287 -0.064 0.000 1.059 186 K CB 0.306 32.752 32.500 -0.090 0.000 0.901 186 K HN -0.045 nan 8.250 nan 0.000 0.475 187 R N 3.120 123.593 120.500 -0.044 0.000 2.519 187 R HA 0.220 4.560 4.340 0.000 0.000 0.244 187 R C -0.017 176.275 176.300 -0.014 0.000 1.241 187 R CA -0.523 55.558 56.100 -0.031 0.000 1.120 187 R CB 0.361 30.651 30.300 -0.018 0.000 1.333 187 R HN 0.538 nan 8.270 nan 0.000 0.587 188 K N -0.014 120.393 120.400 0.012 0.000 3.237 188 K HA 0.234 4.554 4.320 0.000 0.000 0.197 188 K C -0.627 175.987 176.600 0.024 0.000 1.133 188 K CA 0.058 56.355 56.287 0.018 0.000 0.944 188 K CB 0.397 32.914 32.500 0.027 0.000 0.952 188 K HN 0.805 nan 8.250 nan 0.000 0.515 189 G N -0.808 108.003 108.800 0.019 0.000 2.295 189 G HA2 -0.045 3.915 3.960 0.000 0.000 0.155 189 G HA3 -0.045 3.915 3.960 0.000 0.000 0.155 189 G C 0.164 175.075 174.900 0.018 0.000 1.307 189 G CA -0.220 44.892 45.100 0.019 0.000 1.140 189 G HN 0.282 nan 8.290 nan 0.000 0.470 190 G N -0.586 108.226 108.800 0.020 0.000 2.621 190 G HA2 0.506 4.466 3.960 0.000 0.000 0.209 190 G HA3 0.506 4.466 3.960 0.000 0.000 0.209 190 G C 0.265 175.178 174.900 0.022 0.000 1.379 190 G CA 0.783 45.894 45.100 0.018 0.000 0.766 190 G HN 1.229 nan 8.290 nan 0.000 0.599 191 I N 0.680 121.266 120.570 0.026 0.000 2.555 191 I HA 0.593 4.763 4.170 0.000 0.000 0.275 191 I C 0.509 176.653 176.117 0.045 0.000 1.082 191 I CA 0.342 61.661 61.300 0.033 0.000 1.167 191 I CB 0.616 38.631 38.000 0.024 0.000 1.312 191 I HN 0.508 nan 8.210 nan 0.000 0.493 192 G N 4.173 113.017 108.800 0.073 0.000 2.911 192 G HA2 -0.026 3.934 3.960 0.000 0.000 0.103 192 G HA3 -0.026 3.934 3.960 0.000 0.000 0.103 192 G C 0.556 175.546 174.900 0.150 0.000 2.154 192 G CA -0.093 45.060 45.100 0.088 0.000 1.076 192 G HN 0.767 nan 8.290 nan 0.000 0.296 193 G N 0.602 109.463 108.800 0.102 0.000 2.238 193 G HA2 0.323 4.283 3.960 0.000 0.000 0.234 193 G HA3 0.323 4.283 3.960 0.000 0.000 0.234 193 G C -0.184 174.865 174.900 0.249 0.000 1.181 193 G CA 0.592 45.766 45.100 0.123 0.000 0.871 193 G HN 0.394 nan 8.290 nan 0.000 0.490 194 Y N 0.526 120.809 120.300 -0.028 0.000 2.408 194 Y HA 0.528 5.078 4.550 0.000 0.000 0.324 194 Y C 1.154 177.028 175.900 -0.044 0.000 1.302 194 Y CA -1.094 56.985 58.100 -0.034 0.000 1.384 194 Y CB 1.625 40.063 38.460 -0.037 0.000 1.367 194 Y HN 0.732 nan 8.280 nan 0.000 0.525 195 S N -0.442 115.268 115.700 0.017 0.000 2.747 195 S HA 0.696 5.166 4.470 0.000 0.000 0.300 195 S C 0.707 175.298 174.600 -0.016 0.000 1.121 195 S CA -0.293 57.885 58.200 -0.037 0.000 0.995 195 S CB 1.474 64.618 63.200 -0.092 0.000 1.113 195 S HN 0.744 nan 8.310 nan 0.000 0.547 196 A N 0.856 123.656 122.820 -0.034 0.000 1.930 196 A HA 0.200 4.520 4.320 0.000 0.000 0.217 196 A C 2.099 179.711 177.584 0.048 0.000 1.175 196 A CA 1.570 53.623 52.037 0.026 0.000 0.627 196 A CB -1.750 17.297 19.000 0.078 0.000 0.815 196 A HN 1.173 nan 8.150 nan 0.000 0.443 197 G N -0.532 108.315 108.800 0.079 0.000 2.432 197 G HA2 -0.158 3.803 3.960 0.000 0.000 0.219 197 G HA3 -0.158 3.803 3.960 0.000 0.000 0.219 197 G C 1.427 176.289 174.900 -0.064 0.000 1.135 197 G CA 1.021 46.166 45.100 0.074 0.000 0.767 197 G HN 0.666 nan 8.290 nan 0.000 0.550 198 E N 0.047 120.198 120.200 -0.082 0.000 2.024 198 E HA 0.033 4.383 4.350 0.000 0.000 0.190 198 E C 2.687 179.272 176.600 -0.024 0.000 0.974 198 E CA -0.004 56.330 56.400 -0.110 0.000 0.810 198 E CB -0.120 29.396 29.700 -0.306 0.000 0.775 198 E HN 0.180 nan 8.360 nan 0.000 0.453 199 R N 0.718 121.250 120.500 0.053 0.000 2.153 199 R HA -0.204 4.136 4.340 0.000 0.000 0.252 199 R C 2.433 178.661 176.300 -0.119 0.000 1.158 199 R CA 1.320 57.449 56.100 0.048 0.000 0.975 199 R CB -0.514 29.803 30.300 0.029 0.000 0.871 199 R HN 0.301 nan 8.270 nan 0.000 0.450 200 I N 0.406 120.808 120.570 -0.280 0.000 2.439 200 I HA -0.197 3.973 4.170 0.000 0.000 0.251 200 I C 1.750 177.637 176.117 -0.382 0.000 1.139 200 I CA 1.039 61.992 61.300 -0.578 0.000 1.438 200 I CB 0.207 37.561 38.000 -1.075 0.000 1.085 200 I HN -0.043 nan 8.210 nan 0.000 0.427 201 V N 0.764 120.570 119.914 -0.180 0.000 2.407 201 V HA -0.241 3.879 4.120 0.000 0.000 0.245 201 V C 2.138 178.227 176.094 -0.010 0.000 1.041 201 V CA 2.106 64.394 62.300 -0.019 0.000 1.040 201 V CB -0.693 31.149 31.823 0.031 0.000 0.671 201 V HN 0.469 nan 8.190 nan 0.000 0.455 202 D N 0.511 120.910 120.400 -0.002 0.000 2.084 202 D HA -0.168 4.472 4.640 0.000 0.000 0.194 202 D C 1.983 178.278 176.300 -0.008 0.000 0.990 202 D CA 1.690 55.707 54.000 0.028 0.000 0.826 202 D CB -0.184 40.671 40.800 0.092 0.000 0.971 202 D HN 0.394 nan 8.370 nan 0.000 0.453 203 I N 0.224 120.768 120.570 -0.043 0.000 2.163 203 I HA -0.248 3.922 4.170 0.000 0.000 0.243 203 I C 2.395 178.496 176.117 -0.028 0.000 1.085 203 I CA 0.900 62.174 61.300 -0.043 0.000 1.347 203 I CB -0.241 37.725 38.000 -0.057 0.000 1.044 203 I HN 0.135 nan 8.210 nan 0.000 0.408 204 I N 0.439 120.983 120.570 -0.043 0.000 2.315 204 I HA -0.233 3.937 4.170 0.000 0.000 0.248 204 I C 2.719 178.854 176.117 0.031 0.000 1.117 204 I CA 1.140 62.447 61.300 0.012 0.000 1.404 204 I CB -0.443 37.587 38.000 0.050 0.000 1.071 204 I HN 0.184 nan 8.210 nan 0.000 0.419 205 A N 1.016 123.851 122.820 0.024 0.000 1.872 205 A HA -0.192 4.128 4.320 0.000 0.000 0.214 205 A C 2.480 180.073 177.584 0.016 0.000 1.187 205 A CA 2.114 54.166 52.037 0.025 0.000 0.614 205 A CB -1.222 17.794 19.000 0.026 0.000 0.826 205 A HN 0.480 nan 8.150 nan 0.000 0.442 206 T N -1.601 112.959 114.554 0.009 0.000 2.737 206 T HA -0.246 4.104 4.350 0.000 0.000 0.269 206 T C 1.497 176.200 174.700 0.004 0.000 1.040 206 T CA 2.099 64.201 62.100 0.003 0.000 1.142 206 T CB -0.573 68.293 68.868 -0.005 0.000 0.861 206 T HN 0.458 nan 8.240 nan 0.000 0.456 207 D N 1.315 121.719 120.400 0.006 0.000 2.081 207 D HA -0.032 4.608 4.640 0.000 0.000 0.194 207 D C 2.064 178.372 176.300 0.012 0.000 0.986 207 D CA 1.445 55.450 54.000 0.008 0.000 0.837 207 D CB -0.460 40.348 40.800 0.013 0.000 0.985 207 D HN 0.485 nan 8.370 nan 0.000 0.448 208 I N 0.299 120.880 120.570 0.019 0.000 2.231 208 I HA -0.339 3.831 4.170 0.000 0.000 0.251 208 I C 1.715 177.839 176.117 0.012 0.000 1.076 208 I CA 1.667 62.979 61.300 0.019 0.000 1.347 208 I CB -0.618 37.396 38.000 0.023 0.000 1.038 208 I HN 0.384 nan 8.210 nan 0.000 0.429 209 Q N -1.075 118.731 119.800 0.010 0.000 2.189 209 Q HA 0.177 4.517 4.340 0.000 0.000 0.221 209 Q C 0.869 176.873 176.000 0.005 0.000 0.848 209 Q CA 0.134 55.941 55.803 0.007 0.000 1.007 209 Q CB 0.752 29.494 28.738 0.006 0.000 1.116 209 Q HN 0.241 nan 8.270 nan 0.000 0.481 210 T N -0.976 113.581 114.554 0.005 0.000 3.105 210 T HA 0.088 4.438 4.350 0.000 0.000 0.257 210 T C 1.889 176.592 174.700 0.005 0.000 0.949 210 T CA 0.842 62.944 62.100 0.003 0.000 0.959 210 T CB 0.394 69.263 68.868 0.000 0.000 1.205 210 T HN 0.363 nan 8.240 nan 0.000 0.496 211 K N 1.835 122.239 120.400 0.005 0.000 1.971 211 K HA -0.037 4.283 4.320 0.000 0.000 0.221 211 K C 1.571 178.176 176.600 0.008 0.000 1.050 211 K CA 1.681 57.971 56.287 0.006 0.000 0.967 211 K CB -1.141 31.363 32.500 0.007 0.000 0.733 211 K HN 0.233 nan 8.250 nan 0.000 0.445 212 E N 0.043 120.249 120.200 0.009 0.000 2.401 212 E HA 0.034 4.385 4.350 0.000 0.000 0.203 212 E C 0.789 177.397 176.600 0.013 0.000 1.229 212 E CA 0.403 56.810 56.400 0.011 0.000 1.000 212 E CB -0.223 29.483 29.700 0.010 0.000 1.052 212 E HN 0.432 nan 8.360 nan 0.000 0.497 213 L N -0.813 120.418 121.223 0.013 0.000 3.316 213 L HA 0.088 4.429 4.340 0.000 0.000 0.300 213 L C 1.498 178.377 176.870 0.015 0.000 1.128 213 L CA 0.339 55.187 54.840 0.015 0.000 1.111 213 L CB 0.382 42.447 42.059 0.011 0.000 1.687 213 L HN -0.112 nan 8.230 nan 0.000 0.594 214 Q N 0.076 119.883 119.800 0.012 0.000 2.376 214 Q HA -0.013 4.327 4.340 0.000 0.000 0.206 214 Q C 1.922 177.929 176.000 0.012 0.000 0.921 214 Q CA 1.491 57.300 55.803 0.010 0.000 0.911 214 Q CB 0.093 28.834 28.738 0.005 0.000 1.032 214 Q HN 0.438 nan 8.270 nan 0.000 0.510 215 K N -0.301 120.107 120.400 0.013 0.000 2.057 215 K HA -0.124 4.196 4.320 0.000 0.000 0.206 215 K C 2.003 178.617 176.600 0.024 0.000 1.050 215 K CA 1.375 57.670 56.287 0.014 0.000 0.935 215 K CB 0.113 32.621 32.500 0.013 0.000 0.715 215 K HN 0.305 nan 8.250 nan 0.000 0.439 216 Q N 0.445 120.263 119.800 0.030 0.000 1.993 216 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 216 Q C 2.186 178.217 176.000 0.051 0.000 0.984 216 Q CA 1.914 57.743 55.803 0.043 0.000 0.837 216 Q CB -0.231 28.534 28.738 0.045 0.000 0.902 216 Q HN 0.332 nan 8.270 nan 0.000 0.423 217 I N 0.467 121.062 120.570 0.042 0.000 2.118 217 I HA -0.335 3.835 4.170 0.000 0.000 0.241 217 I C 2.378 178.519 176.117 0.041 0.000 1.070 217 I CA 1.408 62.733 61.300 0.043 0.000 1.327 217 I CB -0.604 37.414 38.000 0.029 0.000 1.034 217 I HN 0.242 nan 8.210 nan 0.000 0.405 218 T N 0.454 115.024 114.554 0.026 0.000 2.720 218 T HA -0.246 4.104 4.350 0.000 0.000 0.268 218 T C 1.913 176.620 174.700 0.012 0.000 1.037 218 T CA 1.733 63.841 62.100 0.013 0.000 1.144 218 T CB -0.197 68.672 68.868 0.002 0.000 0.864 218 T HN 0.315 nan 8.240 nan 0.000 0.444 219 K N 0.403 120.819 120.400 0.027 0.000 1.978 219 K HA -0.122 4.198 4.320 0.000 0.000 0.214 219 K C 2.209 178.867 176.600 0.097 0.000 1.049 219 K CA 1.573 57.881 56.287 0.035 0.000 0.939 219 K CB -0.398 32.139 32.500 0.062 0.000 0.721 219 K HN 0.169 nan 8.250 nan 0.000 0.441 220 I N 1.665 122.329 120.570 0.157 0.000 2.614 220 I HA -0.194 3.976 4.170 0.000 0.000 0.258 220 I C 1.721 177.978 176.117 0.234 0.000 1.189 220 I CA 1.466 62.920 61.300 0.258 0.000 1.462 220 I CB -0.117 37.975 38.000 0.154 0.000 1.092 220 I HN 0.303 nan 8.210 nan 0.000 0.442 221 Q N -0.728 119.142 119.800 0.115 0.000 2.425 221 Q HA 0.010 4.350 4.340 0.000 0.000 0.204 221 Q C 1.516 177.540 176.000 0.040 0.000 0.933 221 Q CA 0.360 56.210 55.803 0.079 0.000 0.939 221 Q CB -0.153 28.610 28.738 0.042 0.000 1.044 221 Q HN 0.616 nan 8.270 nan 0.000 0.513 222 N N -0.266 118.419 118.700 -0.024 0.000 2.550 222 N HA -0.036 4.704 4.740 0.000 0.000 0.186 222 N C -0.671 174.714 175.510 -0.209 0.000 1.110 222 N CA 0.058 53.023 53.050 -0.142 0.000 0.912 222 N CB 0.248 38.591 38.487 -0.239 0.000 0.968 222 N HN 0.011 nan 8.380 nan 0.000 0.448 223 F N 1.603 121.553 119.950 -0.000 0.000 2.390 223 F HA 0.302 4.829 4.527 0.000 0.000 0.361 223 F C 0.686 176.486 175.800 0.000 0.000 1.124 223 F CA -0.662 57.339 58.000 0.003 0.000 1.149 223 F CB 0.669 39.665 39.000 -0.006 0.000 1.160 223 F HN -0.272 nan 8.300 nan 0.000 0.501 224 R N 1.819 122.421 120.500 0.170 0.000 2.560 224 R HA 0.778 5.118 4.340 0.000 0.000 0.270 224 R C -1.031 175.325 176.300 0.093 0.000 1.074 224 R CA -0.798 55.352 56.100 0.084 0.000 1.140 224 R CB 1.385 31.718 30.300 0.054 0.000 1.073 224 R HN 0.369 nan 8.270 nan 0.000 0.527 225 V N 1.410 121.311 119.914 -0.022 0.000 2.971 225 V HA 0.364 4.484 4.120 0.000 0.000 0.309 225 V C -1.483 174.559 176.094 -0.087 0.000 1.130 225 V CA -0.920 61.404 62.300 0.040 0.000 0.964 225 V CB 1.994 33.848 31.823 0.050 0.000 1.029 225 V HN 0.590 nan 8.190 nan 0.000 0.427 226 Y N 3.323 123.822 120.300 0.332 0.000 2.409 226 Y HA 0.786 5.336 4.550 0.000 0.000 0.343 226 Y C -0.387 175.888 175.900 0.626 0.000 0.973 226 Y CA -0.634 57.755 58.100 0.482 0.000 1.064 226 Y CB 2.043 40.763 38.460 0.433 0.000 1.207 226 Y HN 0.733 nan 8.280 nan 0.000 0.452 227 Y N -0.228 120.248 120.300 0.294 0.000 2.655 227 Y HA 0.810 5.360 4.550 0.000 0.000 0.336 227 Y C -1.470 174.100 175.900 -0.550 0.000 1.154 227 Y CA -2.424 55.608 58.100 -0.113 0.000 1.055 227 Y CB 1.503 39.923 38.460 -0.067 0.000 1.295 227 Y HN 0.566 nan 8.280 nan 0.000 0.465 228 R N 1.077 121.073 120.500 -0.841 0.000 2.483 228 R HA 0.414 4.754 4.340 0.000 0.000 0.303 228 R C -1.693 174.379 176.300 -0.381 0.000 0.987 228 R CA -0.706 54.860 56.100 -0.890 0.000 0.881 228 R CB 1.770 31.303 30.300 -1.279 0.000 1.177 228 R HN 0.632 nan 8.270 nan 0.000 0.451 229 D N 2.140 122.394 120.400 -0.244 0.000 2.487 229 D HA -0.056 4.585 4.640 0.000 0.000 0.243 229 D C 0.027 176.278 176.300 -0.082 0.000 1.154 229 D CA 0.774 54.738 54.000 -0.059 0.000 0.876 229 D CB 1.368 42.156 40.800 -0.021 0.000 1.161 229 D HN 0.505 nan 8.370 nan 0.000 0.478 230 S N 2.606 118.282 115.700 -0.040 0.000 2.571 230 S HA -0.142 4.328 4.470 0.000 0.000 0.298 230 S C 0.349 174.927 174.600 -0.036 0.000 1.280 230 S CA 0.153 58.331 58.200 -0.036 0.000 1.052 230 S CB 0.146 63.338 63.200 -0.013 0.000 0.799 230 S HN 0.466 nan 8.310 nan 0.000 0.501 231 R N 1.831 122.311 120.500 -0.034 0.000 3.246 231 R HA -0.153 4.187 4.340 0.000 0.000 0.260 231 R C -0.448 175.828 176.300 -0.039 0.000 1.034 231 R CA 0.781 56.864 56.100 -0.027 0.000 0.691 231 R CB -2.762 27.527 30.300 -0.018 0.000 1.186 231 R HN 0.879 nan 8.270 nan 0.000 0.416 232 N N -1.242 117.424 118.700 -0.057 0.000 4.851 232 N HA -0.004 4.736 4.740 0.000 0.000 0.190 232 N C -1.054 174.388 175.510 -0.114 0.000 1.101 232 N CA -0.092 52.915 53.050 -0.073 0.000 0.958 232 N CB 0.851 39.288 38.487 -0.083 0.000 1.570 232 N HN -0.027 nan 8.380 nan 0.000 0.601 233 S N 1.576 117.218 115.700 -0.097 0.000 2.843 233 S HA 0.371 4.841 4.470 0.000 0.000 0.249 233 S C -0.120 174.413 174.600 -0.111 0.000 1.047 233 S CA -0.374 57.758 58.200 -0.112 0.000 1.042 233 S CB -0.006 63.199 63.200 0.009 0.000 0.936 233 S HN 0.339 nan 8.310 nan 0.000 0.531 234 L N 1.709 122.838 121.223 -0.157 0.000 2.276 234 L HA 0.421 4.761 4.340 0.000 0.000 0.286 234 L C -0.796 175.935 176.870 -0.232 0.000 1.061 234 L CA -0.586 54.208 54.840 -0.078 0.000 0.807 234 L CB 0.732 42.761 42.059 -0.051 0.000 1.177 234 L HN 0.398 nan 8.230 nan 0.000 0.429 235 W N 4.448 125.710 121.300 -0.064 0.000 2.485 235 W HA 0.250 4.911 4.660 0.000 0.000 0.315 235 W C 0.326 176.786 176.519 -0.098 0.000 1.304 235 W CA -0.303 57.000 57.345 -0.071 0.000 1.345 235 W CB 0.229 29.691 29.460 0.003 0.000 1.368 235 W HN 0.277 nan 8.180 nan 0.000 0.497 236 K N 2.800 123.033 120.400 -0.279 0.000 2.118 236 K HA 0.810 5.130 4.320 0.000 0.000 0.264 236 K C 0.413 176.969 176.600 -0.072 0.000 1.000 236 K CA -0.573 55.522 56.287 -0.321 0.000 0.929 236 K CB 1.380 33.371 32.500 -0.849 0.000 1.021 236 K HN 0.639 nan 8.250 nan 0.000 0.463 237 G N 1.694 110.521 108.800 0.044 0.000 2.345 237 G HA2 0.047 4.007 3.960 0.000 0.000 0.310 237 G HA3 0.047 4.007 3.960 0.000 0.000 0.310 237 G C -3.145 171.688 174.900 -0.112 0.000 1.476 237 G CA -1.069 43.955 45.100 -0.127 0.000 0.978 237 G HN 0.423 nan 8.290 nan 0.000 0.656 238 P HA 0.583 nan 4.420 nan 0.000 0.293 238 P C 0.245 177.440 177.300 -0.175 0.000 1.313 238 P CA 0.190 62.974 63.100 -0.528 0.000 0.787 238 P CB 1.537 33.025 31.700 -0.354 0.000 0.910 239 A N 4.663 127.416 122.820 -0.111 0.000 2.249 239 A HA 0.447 4.767 4.320 0.000 0.000 0.281 239 A C 0.180 177.737 177.584 -0.045 0.000 1.127 239 A CA -0.479 51.535 52.037 -0.038 0.000 0.833 239 A CB 0.436 19.389 19.000 -0.077 0.000 1.140 239 A HN 0.517 nan 8.150 nan 0.000 0.502 240 K N -0.066 120.318 120.400 -0.026 0.000 2.221 240 K HA 0.456 4.777 4.320 0.000 0.000 0.258 240 K C -1.287 175.322 176.600 0.014 0.000 0.944 240 K CA -0.743 55.547 56.287 0.005 0.000 0.823 240 K CB 1.862 34.369 32.500 0.010 0.000 1.113 240 K HN 0.457 nan 8.250 nan 0.000 0.431 241 L N 3.588 124.846 121.223 0.057 0.000 2.380 241 L HA 0.122 4.462 4.340 0.000 0.000 0.273 241 L C 0.319 177.230 176.870 0.069 0.000 1.138 241 L CA 0.544 55.418 54.840 0.056 0.000 0.832 241 L CB 0.346 42.455 42.059 0.082 0.000 1.124 241 L HN 0.747 nan 8.230 nan 0.000 0.454 242 L N 3.324 124.590 121.223 0.072 0.000 2.624 242 L HA 0.291 4.631 4.340 0.000 0.000 0.222 242 L C -0.722 176.268 176.870 0.200 0.000 1.046 242 L CA -0.271 54.636 54.840 0.113 0.000 0.872 242 L CB 0.426 42.542 42.059 0.095 0.000 1.190 242 L HN 0.648 nan 8.230 nan 0.000 0.487 243 W N 0.895 122.175 121.300 -0.034 0.000 3.425 243 W HA 0.372 5.033 4.660 0.001 0.000 0.318 243 W C -1.163 175.323 176.519 -0.055 0.000 1.201 243 W CA -1.010 56.310 57.345 -0.040 0.000 1.212 243 W CB 1.251 30.690 29.460 -0.034 0.000 1.355 243 W HN -0.345 nan 8.180 nan 0.000 0.515 244 K N 4.402 124.182 120.400 -1.033 0.000 2.358 244 K HA 0.754 5.074 4.320 0.000 0.000 0.260 244 K C -0.143 175.550 176.600 -1.512 0.000 0.956 244 K CA -0.471 55.238 56.287 -0.964 0.000 0.834 244 K CB 1.218 33.376 32.500 -0.571 0.000 1.102 244 K HN 0.671 nan 8.250 nan 0.000 0.431 245 G N 1.871 109.936 108.800 -1.224 0.000 2.788 245 G HA2 0.170 4.130 3.960 0.000 0.000 0.293 245 G HA3 0.170 4.130 3.960 0.000 0.000 0.293 245 G C 0.193 174.926 174.900 -0.278 0.000 1.305 245 G CA -0.603 44.020 45.100 -0.794 0.000 1.005 245 G HN 0.779 nan 8.290 nan 0.000 0.496 246 E N -1.698 118.439 120.200 -0.103 0.000 2.216 246 E HA 0.124 4.474 4.350 0.000 0.000 0.192 246 E C 1.741 178.332 176.600 -0.015 0.000 0.988 246 E CA 1.366 57.733 56.400 -0.056 0.000 0.834 246 E CB -0.011 29.677 29.700 -0.019 0.000 0.772 246 E HN 0.504 nan 8.360 nan 0.000 0.479 247 G N -0.387 108.431 108.800 0.030 0.000 2.850 247 G HA2 0.547 4.507 3.960 0.000 0.000 0.211 247 G HA3 0.547 4.507 3.960 0.000 0.000 0.211 247 G C 0.217 175.152 174.900 0.058 0.000 1.124 247 G CA 0.162 45.290 45.100 0.046 0.000 0.769 247 G HN 0.500 nan 8.290 nan 0.000 0.535 248 A N -1.111 121.760 122.820 0.085 0.000 2.581 248 A HA 0.746 5.067 4.320 0.000 0.000 0.290 248 A C -1.878 175.766 177.584 0.099 0.000 1.119 248 A CA -0.397 51.700 52.037 0.101 0.000 0.670 248 A CB 1.384 20.469 19.000 0.142 0.000 1.280 248 A HN 0.425 nan 8.150 nan 0.000 0.425 249 V N -0.069 119.899 119.914 0.090 0.000 2.823 249 V HA 0.629 4.749 4.120 0.000 0.000 0.312 249 V C -0.791 175.376 176.094 0.121 0.000 1.072 249 V CA -0.560 61.781 62.300 0.068 0.000 0.937 249 V CB 1.969 33.782 31.823 -0.016 0.000 1.013 249 V HN 0.776 nan 8.190 nan 0.000 0.430 250 V N 5.568 125.591 119.914 0.183 0.000 2.448 250 V HA 0.608 4.728 4.120 0.000 0.000 0.295 250 V C -0.300 175.816 176.094 0.037 0.000 1.025 250 V CA -0.389 61.979 62.300 0.114 0.000 0.859 250 V CB 1.455 33.382 31.823 0.173 0.000 0.988 250 V HN 0.769 nan 8.190 nan 0.000 0.431 251 I N 2.672 123.208 120.570 -0.057 0.000 2.934 251 I HA 0.784 4.954 4.170 0.000 0.000 0.306 251 I C -0.704 175.355 176.117 -0.097 0.000 1.110 251 I CA -1.105 60.142 61.300 -0.089 0.000 1.019 251 I CB 2.379 40.266 38.000 -0.188 0.000 1.227 251 I HN 0.713 nan 8.210 nan 0.000 0.434 252 Q N 3.029 122.792 119.800 -0.062 0.000 2.372 252 Q HA 0.300 4.640 4.340 0.000 0.000 0.259 252 Q C -0.895 175.077 176.000 -0.046 0.000 0.993 252 Q CA -0.482 55.293 55.803 -0.046 0.000 0.854 252 Q CB 1.964 30.692 28.738 -0.017 0.000 1.231 252 Q HN 0.721 nan 8.270 nan 0.000 0.462 253 D N 3.004 123.377 120.400 -0.045 0.000 2.162 253 D HA 0.007 4.647 4.640 0.000 0.000 0.252 253 D C 0.208 176.518 176.300 0.016 0.000 1.095 253 D CA 0.763 54.766 54.000 0.006 0.000 0.928 253 D CB 0.620 41.465 40.800 0.075 0.000 0.989 253 D HN 0.616 nan 8.370 nan 0.000 0.401 254 N N -0.813 117.902 118.700 0.026 0.000 2.604 254 N HA 0.083 4.823 4.740 0.000 0.000 0.234 254 N C 1.324 176.840 175.510 0.009 0.000 1.064 254 N CA 0.298 53.359 53.050 0.018 0.000 1.202 254 N CB -0.198 38.303 38.487 0.024 0.000 1.575 254 N HN -0.021 nan 8.380 nan 0.000 0.619 255 S N 0.861 116.568 115.700 0.010 0.000 2.597 255 S HA 0.213 4.684 4.470 0.000 0.000 0.224 255 S C -0.617 173.984 174.600 0.001 0.000 0.955 255 S CA -0.153 58.050 58.200 0.004 0.000 0.933 255 S CB 0.207 63.410 63.200 0.005 0.000 0.788 255 S HN 0.239 nan 8.310 nan 0.000 0.488 256 D N 1.122 121.523 120.400 0.002 0.000 2.340 256 D HA 0.386 5.027 4.640 0.000 0.000 0.240 256 D C -0.654 175.631 176.300 -0.025 0.000 1.001 256 D CA -0.445 53.551 54.000 -0.006 0.000 0.888 256 D CB 1.473 42.276 40.800 0.006 0.000 1.310 256 D HN -0.011 nan 8.370 nan 0.000 0.474 257 I N 1.503 122.053 120.570 -0.033 0.000 2.382 257 I HA 0.224 4.394 4.170 0.000 0.000 0.285 257 I C 0.099 176.179 176.117 -0.061 0.000 1.007 257 I CA -0.487 60.785 61.300 -0.046 0.000 1.142 257 I CB 1.136 39.116 38.000 -0.034 0.000 1.289 257 I HN 0.057 nan 8.210 nan 0.000 0.453 258 K N 5.007 125.342 120.400 -0.107 0.000 2.203 258 K HA 0.673 4.993 4.320 0.000 0.000 0.251 258 K C -0.829 175.705 176.600 -0.109 0.000 0.944 258 K CA -0.829 55.386 56.287 -0.120 0.000 0.829 258 K CB 3.014 35.391 32.500 -0.205 0.000 1.125 258 K HN 0.226 nan 8.250 nan 0.000 0.430 259 V N 3.016 122.892 119.914 -0.064 0.000 2.294 259 V HA 0.201 4.321 4.120 0.000 0.000 0.272 259 V C -0.294 175.785 176.094 -0.024 0.000 1.027 259 V CA -0.866 61.419 62.300 -0.025 0.000 0.823 259 V CB 0.991 32.807 31.823 -0.011 0.000 1.030 259 V HN 0.447 nan 8.190 nan 0.000 0.457 260 V N 7.559 127.454 119.914 -0.032 0.000 2.483 260 V HA 0.430 4.550 4.120 0.000 0.000 0.295 260 V C -2.120 173.989 176.094 0.025 0.000 1.035 260 V CA -2.085 60.208 62.300 -0.013 0.000 0.896 260 V CB 2.137 33.930 31.823 -0.050 0.000 0.986 260 V HN 0.648 nan 8.190 nan 0.000 0.447 261 P HA 0.185 nan 4.420 nan 0.000 0.271 261 P C 0.398 177.725 177.300 0.045 0.000 1.233 261 P CA -0.313 62.811 63.100 0.039 0.000 0.789 261 P CB 0.702 32.422 31.700 0.032 0.000 0.951 262 R N 1.387 121.911 120.500 0.041 0.000 2.115 262 R HA -0.035 4.305 4.340 0.000 0.000 0.226 262 R C 1.852 178.192 176.300 0.065 0.000 1.100 262 R CA 1.493 57.617 56.100 0.039 0.000 0.980 262 R CB -0.302 30.008 30.300 0.016 0.000 0.875 262 R HN 0.353 nan 8.270 nan 0.000 0.445 263 R N 0.016 120.554 120.500 0.064 0.000 2.280 263 R HA 0.021 4.362 4.340 0.000 0.000 0.207 263 R C 0.783 177.153 176.300 0.117 0.000 1.043 263 R CA 0.821 56.970 56.100 0.082 0.000 1.006 263 R CB 0.070 30.406 30.300 0.061 0.000 0.885 263 R HN 0.016 nan 8.270 nan 0.000 0.467 264 K N 0.085 120.544 120.400 0.098 0.000 2.387 264 K HA 0.307 4.627 4.320 0.000 0.000 0.203 264 K C 0.004 176.683 176.600 0.132 0.000 1.030 264 K CA 0.041 56.369 56.287 0.068 0.000 1.099 264 K CB 1.612 34.102 32.500 -0.017 0.000 0.863 264 K HN 0.052 nan 8.250 nan 0.000 0.529 265 A N 1.278 124.232 122.820 0.224 0.000 2.384 265 A HA 0.639 4.960 4.320 0.000 0.000 0.312 265 A C -0.867 176.914 177.584 0.328 0.000 1.113 265 A CA -0.589 51.627 52.037 0.299 0.000 0.779 265 A CB 1.738 20.839 19.000 0.168 0.000 1.307 265 A HN -0.031 nan 8.150 nan 0.000 0.436 266 K N 2.630 123.250 120.400 0.367 0.000 2.690 266 K HA 0.381 4.701 4.320 0.000 0.000 0.243 266 K C -1.586 175.157 176.600 0.238 0.000 0.982 266 K CA -0.188 56.253 56.287 0.257 0.000 0.955 266 K CB 0.541 33.172 32.500 0.219 0.000 1.185 266 K HN 0.698 nan 8.250 nan 0.000 0.467 267 I N 4.891 125.547 120.570 0.142 0.000 2.529 267 I HA 0.215 4.386 4.170 0.000 0.000 0.284 267 I C 0.725 176.936 176.117 0.155 0.000 1.082 267 I CA -0.366 61.008 61.300 0.124 0.000 1.406 267 I CB 0.790 38.797 38.000 0.012 0.000 1.405 267 I HN 0.355 nan 8.210 nan 0.000 0.548 268 I N 6.600 127.298 120.570 0.213 0.000 2.315 268 I HA 0.174 4.344 4.170 0.000 0.000 0.291 268 I C 1.082 177.340 176.117 0.235 0.000 1.006 268 I CA -0.568 60.854 61.300 0.204 0.000 1.265 268 I CB 1.255 39.387 38.000 0.219 0.000 1.387 268 I HN 0.655 nan 8.210 nan 0.000 0.475 269 R N 3.661 124.265 120.500 0.174 0.000 2.271 269 R HA -0.236 4.104 4.340 0.000 0.000 0.235 269 R C 0.169 176.581 176.300 0.188 0.000 1.112 269 R CA 1.796 58.002 56.100 0.176 0.000 0.886 269 R CB -0.843 29.513 30.300 0.094 0.000 0.934 269 R HN 0.580 nan 8.270 nan 0.000 0.420 270 D N 0.000 120.441 120.400 0.068 0.000 6.856 270 D HA 0.000 4.640 4.640 0.000 0.000 0.175 270 D CA 0.000 53.965 54.000 -0.058 0.000 0.868 270 D CB 0.000 40.774 40.800 -0.043 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683