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 3lhf_1_B DATA FIRST_RESID 54 DATA SEQUENCE RKVILYARVS SSTQKDDLVN QVKYLEEQVK EYDQVITDIG SGLNMKRKGF DATA SEQUENCE LKLLRMILNN EVSRVVVAYP DRLVRFGFEI LEEVCKAHGC EIVVINXXXK DATA SEQUENCE EEELVEDLVS ILVSFSGKLY GMRSHKYEKV KKCVEELKN 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 R HA 0.000 nan 4.340 nan 0.000 0.208 54 R C 0.000 176.298 176.300 -0.003 0.000 0.893 54 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 54 R CB 0.000 30.300 30.300 0.001 0.000 0.687 55 K N 0.662 121.062 120.400 0.000 0.000 2.378 55 K HA 0.563 4.883 4.320 0.000 0.000 0.252 55 K C -1.620 174.988 176.600 0.013 0.000 0.931 55 K CA -0.718 55.571 56.287 0.004 0.000 0.794 55 K CB 2.584 35.086 32.500 0.004 0.000 1.181 55 K HN 0.419 nan 8.250 nan 0.000 0.425 56 V N 5.654 125.582 119.914 0.023 0.000 2.459 56 V HA 0.512 4.632 4.120 0.000 0.000 0.295 56 V C -0.528 175.607 176.094 0.069 0.000 1.029 56 V CA -0.811 61.513 62.300 0.041 0.000 0.874 56 V CB 1.416 33.267 31.823 0.046 0.000 0.985 56 V HN 0.674 nan 8.190 nan 0.000 0.438 57 I N 5.359 125.967 120.570 0.064 0.000 2.646 57 I HA 0.530 4.700 4.170 0.000 0.000 0.299 57 I C -0.323 175.839 176.117 0.076 0.000 1.036 57 I CA -0.712 60.636 61.300 0.080 0.000 1.074 57 I CB 2.099 40.136 38.000 0.062 0.000 1.258 57 I HN 0.367 nan 8.210 nan 0.000 0.430 58 L N 4.927 126.192 121.223 0.070 0.000 2.322 58 L HA 0.442 4.782 4.340 0.000 0.000 0.281 58 L C -1.228 175.692 176.870 0.084 0.000 1.014 58 L CA -0.842 54.009 54.840 0.018 0.000 0.815 58 L CB 1.828 43.826 42.059 -0.101 0.000 1.247 58 L HN 0.486 nan 8.230 nan 0.000 0.421 59 Y N 2.652 122.930 120.300 -0.037 0.000 2.350 59 Y HA 0.721 5.271 4.550 -0.000 0.000 0.338 59 Y C -0.708 175.173 175.900 -0.033 0.000 0.961 59 Y CA -0.651 57.441 58.100 -0.013 0.000 1.100 59 Y CB 1.783 40.258 38.460 0.026 0.000 1.179 59 Y HN 0.603 nan 8.280 nan 0.000 0.454 60 A N 7.463 129.821 122.820 -0.770 0.000 2.343 60 A HA 0.786 5.106 4.320 0.000 0.000 0.308 60 A C -1.366 175.807 177.584 -0.684 0.000 1.092 60 A CA -0.883 50.803 52.037 -0.584 0.000 0.751 60 A CB 1.297 20.112 19.000 -0.307 0.000 1.203 60 A HN 0.849 nan 8.150 nan 0.000 0.452 61 R N 1.441 121.683 120.500 -0.431 0.000 2.744 61 R HA 0.745 5.085 4.340 0.000 0.000 0.279 61 R C -1.559 174.692 176.300 -0.081 0.000 0.977 61 R CA -0.469 55.495 56.100 -0.227 0.000 0.906 61 R CB 2.119 32.373 30.300 -0.076 0.000 1.197 61 R HN 0.918 nan 8.270 nan 0.000 0.463 62 V N 0.516 120.405 119.914 -0.042 0.000 2.876 62 V HA 0.432 4.552 4.120 0.000 0.000 0.312 62 V C 0.709 176.806 176.094 0.005 0.000 1.085 62 V CA -0.279 62.018 62.300 -0.005 0.000 0.945 62 V CB 1.697 33.517 31.823 -0.006 0.000 1.017 62 V HN 0.949 nan 8.190 nan 0.000 0.428 63 S N 2.055 117.762 115.700 0.011 0.000 2.395 63 S HA 0.020 4.490 4.470 0.000 0.000 0.225 63 S C 1.177 175.781 174.600 0.008 0.000 1.027 63 S CA 1.180 59.386 58.200 0.011 0.000 0.965 63 S CB -0.072 63.133 63.200 0.008 0.000 0.812 63 S HN 1.106 nan 8.310 nan 0.000 0.482 64 S N 1.017 116.720 115.700 0.005 0.000 2.562 64 S HA 0.415 4.885 4.470 0.000 0.000 0.275 64 S C 1.154 175.756 174.600 0.003 0.000 1.281 64 S CA 0.023 58.225 58.200 0.004 0.000 1.045 64 S CB 1.285 64.485 63.200 0.001 0.000 0.962 64 S HN 0.590 nan 8.310 nan 0.000 0.503 65 S N 2.911 118.614 115.700 0.004 0.000 2.447 65 S HA -0.121 4.349 4.470 0.000 0.000 0.233 65 S C 1.872 176.473 174.600 0.001 0.000 1.006 65 S CA 1.828 60.030 58.200 0.003 0.000 0.957 65 S CB -0.902 62.301 63.200 0.005 0.000 0.773 65 S HN 0.931 nan 8.310 nan 0.000 0.507 66 T N -1.343 113.211 114.554 0.000 0.000 3.035 66 T HA 0.072 4.422 4.350 0.000 0.000 0.268 66 T C 1.302 176.001 174.700 -0.002 0.000 1.109 66 T CA 0.783 62.882 62.100 -0.001 0.000 1.119 66 T CB -0.383 68.484 68.868 -0.002 0.000 0.900 66 T HN 0.588 nan 8.240 nan 0.000 0.503 67 Q N -0.333 119.466 119.800 -0.001 0.000 2.157 67 Q HA 0.360 4.701 4.340 0.000 0.000 0.229 67 Q C 1.536 177.535 176.000 -0.003 0.000 0.827 67 Q CA -0.289 55.514 55.803 -0.002 0.000 1.055 67 Q CB 0.557 29.296 28.738 0.001 0.000 1.157 67 Q HN 0.447 nan 8.270 nan 0.000 0.482 68 K N 0.963 121.361 120.400 -0.004 0.000 2.209 68 K HA -0.173 4.147 4.320 0.000 0.000 0.204 68 K C 1.430 178.025 176.600 -0.008 0.000 1.048 68 K CA 1.544 57.826 56.287 -0.007 0.000 0.940 68 K CB 0.153 32.650 32.500 -0.005 0.000 0.729 68 K HN 0.369 nan 8.250 nan 0.000 0.451 69 D N 1.144 121.540 120.400 -0.005 0.000 2.144 69 D HA -0.206 4.434 4.640 0.000 0.000 0.199 69 D C 1.175 177.472 176.300 -0.005 0.000 0.984 69 D CA 1.235 55.231 54.000 -0.005 0.000 0.834 69 D CB -0.386 40.411 40.800 -0.004 0.000 0.955 69 D HN 0.064 nan 8.370 nan 0.000 0.465 70 D N 0.541 120.940 120.400 -0.002 0.000 2.144 70 D HA -0.099 4.541 4.640 0.000 0.000 0.199 70 D C 2.209 178.509 176.300 -0.000 0.000 0.984 70 D CA 0.240 54.242 54.000 0.004 0.000 0.834 70 D CB -0.191 40.617 40.800 0.012 0.000 0.955 70 D HN 0.234 nan 8.370 nan 0.000 0.465 71 L N 1.205 122.420 121.223 -0.013 0.000 2.017 71 L HA -0.148 4.192 4.340 0.000 0.000 0.208 71 L C 2.557 179.403 176.870 -0.040 0.000 1.073 71 L CA 1.317 56.135 54.840 -0.036 0.000 0.745 71 L CB -0.292 41.741 42.059 -0.044 0.000 0.894 71 L HN -0.018 nan 8.230 nan 0.000 0.432 72 V N -0.540 119.358 119.914 -0.027 0.000 2.407 72 V HA -0.248 3.872 4.120 0.000 0.000 0.248 72 V C 2.098 178.183 176.094 -0.016 0.000 1.055 72 V CA 2.239 64.524 62.300 -0.024 0.000 1.049 72 V CB -0.741 31.073 31.823 -0.015 0.000 0.662 72 V HN 0.498 nan 8.190 nan 0.000 0.455 73 N N 0.375 119.073 118.700 -0.005 0.000 2.244 73 N HA -0.165 4.575 4.740 0.000 0.000 0.183 73 N C 1.861 177.388 175.510 0.028 0.000 1.016 73 N CA 1.938 54.995 53.050 0.010 0.000 0.866 73 N CB -0.477 38.015 38.487 0.008 0.000 0.980 73 N HN 0.809 nan 8.380 nan 0.000 0.430 74 Q N 0.505 120.312 119.800 0.012 0.000 2.079 74 Q HA -0.052 4.288 4.340 0.000 0.000 0.200 74 Q C 1.633 177.620 176.000 -0.022 0.000 0.974 74 Q CA 1.138 56.948 55.803 0.012 0.000 0.840 74 Q CB 0.153 28.867 28.738 -0.040 0.000 0.898 74 Q HN 0.093 nan 8.270 nan 0.000 0.430 75 V N 1.135 121.013 119.914 -0.061 0.000 2.407 75 V HA -0.259 3.861 4.120 0.000 0.000 0.248 75 V C 2.720 178.751 176.094 -0.105 0.000 1.055 75 V CA 2.325 64.561 62.300 -0.105 0.000 1.049 75 V CB -1.271 30.491 31.823 -0.101 0.000 0.662 75 V HN 0.528 nan 8.190 nan 0.000 0.455 76 K N -0.302 120.073 120.400 -0.043 0.000 2.057 76 K HA -0.242 4.078 4.320 0.000 0.000 0.207 76 K C 2.081 178.693 176.600 0.021 0.000 1.049 76 K CA 1.943 58.217 56.287 -0.022 0.000 0.931 76 K CB -1.337 31.171 32.500 0.012 0.000 0.714 76 K HN 0.743 nan 8.250 nan 0.000 0.440 77 Y N 0.584 120.839 120.300 -0.075 0.000 2.181 77 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 77 Y C 2.170 178.020 175.900 -0.083 0.000 1.146 77 Y CA 1.525 59.590 58.100 -0.059 0.000 1.164 77 Y CB -0.068 38.366 38.460 -0.042 0.000 0.982 77 Y HN 0.153 nan 8.280 nan 0.000 0.515 78 L N 0.380 121.435 121.223 -0.279 0.000 2.017 78 L HA -0.217 4.123 4.340 0.000 0.000 0.208 78 L C 2.508 179.176 176.870 -0.336 0.000 1.073 78 L CA 1.751 56.356 54.840 -0.391 0.000 0.745 78 L CB -0.523 41.354 42.059 -0.302 0.000 0.894 78 L HN 0.282 nan 8.230 nan 0.000 0.432 79 E N -0.186 119.817 120.200 -0.329 0.000 2.051 79 E HA -0.237 4.113 4.350 0.000 0.000 0.192 79 E C 2.133 178.636 176.600 -0.161 0.000 0.991 79 E CA 1.299 57.440 56.400 -0.431 0.000 0.799 79 E CB 0.072 29.535 29.700 -0.395 0.000 0.748 79 E HN 0.477 nan 8.360 nan 0.000 0.449 80 E N 0.233 120.385 120.200 -0.079 0.000 2.047 80 E HA -0.189 4.161 4.350 0.000 0.000 0.191 80 E C 2.281 178.869 176.600 -0.019 0.000 0.987 80 E CA 0.795 57.192 56.400 -0.006 0.000 0.799 80 E CB 0.064 29.787 29.700 0.038 0.000 0.752 80 E HN 0.188 nan 8.360 nan 0.000 0.449 81 Q N 0.246 119.991 119.800 -0.092 0.000 2.020 81 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 81 Q C 0.650 176.606 176.000 -0.074 0.000 0.982 81 Q CA 0.877 56.616 55.803 -0.106 0.000 0.838 81 Q CB 0.101 28.664 28.738 -0.292 0.000 0.899 81 Q HN 0.127 nan 8.270 nan 0.000 0.423 82 V N 2.379 122.237 119.914 -0.094 0.000 2.276 82 V HA 0.047 4.167 4.120 0.000 0.000 0.249 82 V C 1.378 177.528 176.094 0.093 0.000 1.160 82 V CA 0.618 62.911 62.300 -0.012 0.000 1.042 82 V CB 0.297 32.111 31.823 -0.015 0.000 1.224 82 V HN 0.304 nan 8.190 nan 0.000 0.496 83 K N 2.780 123.230 120.400 0.083 0.000 2.147 83 K HA -0.060 4.261 4.320 0.000 0.000 0.205 83 K C 1.344 178.020 176.600 0.128 0.000 1.049 83 K CA 1.481 57.842 56.287 0.122 0.000 0.936 83 K CB -0.606 31.932 32.500 0.064 0.000 0.722 83 K HN 0.854 nan 8.250 nan 0.000 0.446 84 E N 0.847 121.099 120.200 0.088 0.000 2.261 84 E HA 0.433 4.783 4.350 0.000 0.000 0.308 84 E C -0.337 176.310 176.600 0.079 0.000 1.400 84 E CA -0.521 55.906 56.400 0.045 0.000 1.542 84 E CB -1.300 28.415 29.700 0.024 0.000 1.369 84 E HN 0.773 nan 8.360 nan 0.000 0.493 85 Y N -1.292 118.998 120.300 -0.016 0.000 2.328 85 Y HA 0.584 5.134 4.550 0.000 0.000 0.336 85 Y C 0.223 176.117 175.900 -0.010 0.000 0.960 85 Y CA -1.829 56.262 58.100 -0.015 0.000 1.134 85 Y CB 1.879 40.326 38.460 -0.022 0.000 1.166 85 Y HN -0.006 nan 8.280 nan 0.000 0.464 86 D N 2.101 122.477 120.400 -0.040 0.000 2.117 86 D HA -0.081 4.559 4.640 0.000 0.000 0.198 86 D C 0.270 176.572 176.300 0.003 0.000 0.982 86 D CA 1.435 55.386 54.000 -0.082 0.000 0.828 86 D CB 0.250 41.039 40.800 -0.019 0.000 0.967 86 D HN 0.782 nan 8.370 nan 0.000 0.464 87 Q N -0.624 119.288 119.800 0.186 0.000 2.575 87 Q HA 0.467 4.807 4.340 0.000 0.000 0.290 87 Q C -2.250 173.876 176.000 0.209 0.000 0.963 87 Q CA -0.683 55.234 55.803 0.190 0.000 0.783 87 Q CB 2.062 30.854 28.738 0.091 0.000 1.467 87 Q HN -0.131 nan 8.270 nan 0.000 0.402 88 V N 2.948 122.947 119.914 0.141 0.000 2.577 88 V HA 0.571 4.691 4.120 0.000 0.000 0.303 88 V C -0.565 175.563 176.094 0.058 0.000 1.042 88 V CA -0.535 61.804 62.300 0.064 0.000 0.872 88 V CB 1.622 33.439 31.823 -0.011 0.000 0.998 88 V HN 0.708 nan 8.190 nan 0.000 0.423 89 I N 4.015 124.632 120.570 0.079 0.000 2.474 89 I HA 0.696 4.866 4.170 0.000 0.000 0.294 89 I C 0.118 176.276 176.117 0.069 0.000 1.005 89 I CA -0.265 61.106 61.300 0.118 0.000 1.113 89 I CB 2.619 40.742 38.000 0.205 0.000 1.289 89 I HN 0.798 nan 8.210 nan 0.000 0.436 90 T N 0.390 114.968 114.554 0.039 0.000 2.916 90 T HA 0.609 4.959 4.350 0.000 0.000 0.292 90 T C -1.090 173.633 174.700 0.038 0.000 1.055 90 T CA -0.856 61.195 62.100 -0.082 0.000 1.009 90 T CB 2.721 71.538 68.868 -0.085 0.000 1.118 90 T HN 0.321 nan 8.240 nan 0.000 0.497 91 D N 0.260 120.647 120.400 -0.020 0.000 2.756 91 D HA 0.545 5.185 4.640 0.000 0.000 0.226 91 D C -1.247 175.065 176.300 0.019 0.000 1.186 91 D CA -0.431 53.615 54.000 0.077 0.000 0.845 91 D CB 2.291 43.226 40.800 0.224 0.000 1.610 91 D HN 0.449 nan 8.370 nan 0.000 0.465 92 I N 1.375 121.964 120.570 0.033 0.000 2.355 92 I HA 0.684 4.854 4.170 0.000 0.000 0.288 92 I C 0.795 176.932 176.117 0.032 0.000 0.999 92 I CA 0.006 61.318 61.300 0.020 0.000 1.163 92 I CB 1.307 39.316 38.000 0.014 0.000 1.316 92 I HN 0.512 nan 8.210 nan 0.000 0.454 93 G N 3.092 111.909 108.800 0.028 0.000 2.352 93 G HA2 0.280 4.240 3.960 0.000 0.000 0.302 93 G HA3 0.280 4.240 3.960 0.000 0.000 0.302 93 G C -1.020 173.892 174.900 0.021 0.000 1.370 93 G CA -0.558 44.557 45.100 0.026 0.000 0.918 93 G HN 0.620 nan 8.290 nan 0.000 0.610 94 S N -0.887 114.820 115.700 0.012 0.000 2.589 94 S HA 0.487 4.957 4.470 0.000 0.000 0.265 94 S C 1.959 176.550 174.600 -0.015 0.000 1.342 94 S CA 1.093 59.295 58.200 0.003 0.000 1.005 94 S CB 0.861 64.065 63.200 0.006 0.000 0.909 94 S HN 2.089 nan 8.310 nan 0.000 0.555 95 G N 1.866 110.652 108.800 -0.023 0.000 2.432 95 G HA2 -0.082 3.879 3.960 0.000 0.000 0.219 95 G HA3 -0.082 3.879 3.960 0.000 0.000 0.219 95 G C 1.196 176.045 174.900 -0.085 0.000 1.135 95 G CA 0.749 45.816 45.100 -0.056 0.000 0.767 95 G HN 0.704 nan 8.290 nan 0.000 0.550 96 L N 0.253 121.459 121.223 -0.028 0.000 2.376 96 L HA 0.085 4.425 4.340 0.000 0.000 0.219 96 L C 1.000 177.864 176.870 -0.011 0.000 1.133 96 L CA -0.051 54.800 54.840 0.018 0.000 0.816 96 L CB -0.310 41.789 42.059 0.066 0.000 0.933 96 L HN 0.072 nan 8.230 nan 0.000 0.449 97 N N 0.901 119.577 118.700 -0.040 0.000 2.415 97 N HA 0.074 4.815 4.740 0.000 0.000 0.246 97 N C 0.665 176.136 175.510 -0.064 0.000 1.078 97 N CA 0.052 53.088 53.050 -0.024 0.000 0.942 97 N CB 0.916 39.402 38.487 -0.002 0.000 1.140 97 N HN 0.032 nan 8.380 nan 0.000 0.501 98 M N 2.476 122.062 119.600 -0.024 0.000 2.561 98 M HA 0.040 4.520 4.480 0.000 0.000 0.238 98 M C 0.635 176.985 176.300 0.084 0.000 1.131 98 M CA 0.516 55.822 55.300 0.010 0.000 1.046 98 M CB -0.180 32.449 32.600 0.048 0.000 1.532 98 M HN 0.396 nan 8.290 nan 0.000 0.497 99 K N 0.670 121.107 120.400 0.061 0.000 2.437 99 K HA 0.175 4.495 4.320 0.000 0.000 0.198 99 K C 0.135 176.788 176.600 0.089 0.000 1.024 99 K CA -0.087 56.244 56.287 0.073 0.000 1.148 99 K CB 0.095 32.626 32.500 0.051 0.000 0.860 99 K HN 0.234 nan 8.250 nan 0.000 0.515 100 R N 1.524 122.093 120.500 0.115 0.000 2.449 100 R HA 0.006 4.346 4.340 0.000 0.000 0.296 100 R C 1.129 177.529 176.300 0.165 0.000 1.047 100 R CA 0.084 56.270 56.100 0.143 0.000 1.018 100 R CB 0.502 30.909 30.300 0.178 0.000 0.962 100 R HN -0.069 nan 8.270 nan 0.000 0.428 101 K N 1.967 122.440 120.400 0.122 0.000 2.057 101 K HA -0.092 4.229 4.320 0.000 0.000 0.207 101 K C 1.918 178.587 176.600 0.115 0.000 1.049 101 K CA 1.841 58.187 56.287 0.098 0.000 0.931 101 K CB -0.232 32.312 32.500 0.074 0.000 0.714 101 K HN 0.808 nan 8.250 nan 0.000 0.440 102 G N -0.236 108.663 108.800 0.165 0.000 2.421 102 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 102 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 102 G C 1.456 176.463 174.900 0.178 0.000 1.171 102 G CA 0.709 45.933 45.100 0.207 0.000 0.775 102 G HN 0.328 nan 8.290 nan 0.000 0.543 103 F N 0.587 120.562 119.950 0.042 0.000 2.134 103 F HA 0.005 4.532 4.527 0.000 0.000 0.299 103 F C 2.338 178.090 175.800 -0.080 0.000 1.097 103 F CA 0.808 58.747 58.000 -0.102 0.000 1.264 103 F CB -0.089 38.868 39.000 -0.071 0.000 1.001 103 F HN 0.010 nan 8.300 nan 0.000 0.479 104 L N 1.061 122.301 121.223 0.029 0.000 2.046 104 L HA -0.211 4.129 4.340 0.000 0.000 0.208 104 L C 2.464 179.243 176.870 -0.151 0.000 1.077 104 L CA 2.013 56.806 54.840 -0.079 0.000 0.747 104 L CB -1.475 40.602 42.059 0.029 0.000 0.896 104 L HN 0.238 nan 8.230 nan 0.000 0.432 105 K N -0.329 120.020 120.400 -0.086 0.000 2.026 105 K HA -0.216 4.104 4.320 0.000 0.000 0.208 105 K C 2.227 178.750 176.600 -0.130 0.000 1.048 105 K CA 1.573 57.814 56.287 -0.077 0.000 0.929 105 K CB -0.321 32.167 32.500 -0.020 0.000 0.713 105 K HN 0.194 nan 8.250 nan 0.000 0.439 106 L N 1.188 122.305 121.223 -0.178 0.000 2.083 106 L HA -0.105 4.235 4.340 0.000 0.000 0.209 106 L C 2.111 178.795 176.870 -0.310 0.000 1.083 106 L CA 1.289 55.995 54.840 -0.223 0.000 0.752 106 L CB -0.286 41.615 42.059 -0.264 0.000 0.899 106 L HN 0.314 nan 8.230 nan 0.000 0.433 107 L N -0.742 120.207 121.223 -0.456 0.000 2.046 107 L HA -0.225 4.115 4.340 0.000 0.000 0.208 107 L C 2.779 179.476 176.870 -0.289 0.000 1.077 107 L CA 1.416 55.992 54.840 -0.439 0.000 0.747 107 L CB -0.199 41.520 42.059 -0.567 0.000 0.896 107 L HN 0.305 nan 8.230 nan 0.000 0.432 108 R N -0.888 119.476 120.500 -0.226 0.000 2.081 108 R HA -0.152 4.188 4.340 0.000 0.000 0.235 108 R C 2.274 178.487 176.300 -0.145 0.000 1.131 108 R CA 1.557 57.560 56.100 -0.161 0.000 0.960 108 R CB -0.242 29.991 30.300 -0.112 0.000 0.856 108 R HN 0.320 nan 8.270 nan 0.000 0.436 109 M N -0.131 119.389 119.600 -0.134 0.000 2.117 109 M HA -0.187 4.293 4.480 0.000 0.000 0.262 109 M C 2.068 178.297 176.300 -0.118 0.000 1.065 109 M CA 1.670 56.910 55.300 -0.099 0.000 1.114 109 M CB -0.203 32.349 32.600 -0.080 0.000 1.361 109 M HN 0.146 nan 8.290 nan 0.000 0.408 110 I N 0.065 120.533 120.570 -0.170 0.000 2.179 110 I HA -0.311 3.859 4.170 0.000 0.000 0.242 110 I C 2.089 178.012 176.117 -0.324 0.000 1.088 110 I CA 1.297 62.480 61.300 -0.195 0.000 1.357 110 I CB -0.335 37.527 38.000 -0.230 0.000 1.051 110 I HN 0.276 nan 8.210 nan 0.000 0.409 111 L N 0.292 121.267 121.223 -0.412 0.000 2.201 111 L HA -0.181 4.159 4.340 0.000 0.000 0.212 111 L C 1.821 178.586 176.870 -0.176 0.000 1.105 111 L CA 1.047 55.562 54.840 -0.542 0.000 0.775 111 L CB -0.609 41.249 42.059 -0.336 0.000 0.913 111 L HN 0.288 nan 8.230 nan 0.000 0.440 112 N N 0.037 118.680 118.700 -0.094 0.000 2.322 112 N HA -0.062 4.678 4.740 0.000 0.000 0.194 112 N C 0.032 175.557 175.510 0.025 0.000 1.126 112 N CA 0.059 53.100 53.050 -0.015 0.000 0.845 112 N CB 0.051 38.520 38.487 -0.031 0.000 0.976 112 N HN 0.125 nan 8.380 nan 0.000 0.475 113 N N 0.548 119.278 118.700 0.049 0.000 2.754 113 N HA -0.178 4.562 4.740 0.000 0.000 0.248 113 N C -0.641 174.883 175.510 0.024 0.000 1.093 113 N CA 0.830 53.924 53.050 0.072 0.000 0.699 113 N CB -1.198 37.346 38.487 0.094 0.000 1.016 113 N HN 0.645 nan 8.380 nan 0.000 0.552 114 E N -0.521 119.678 120.200 -0.002 0.000 2.479 114 E HA 0.152 4.502 4.350 0.000 0.000 0.193 114 E C 0.205 176.800 176.600 -0.009 0.000 1.049 114 E CA 0.251 56.646 56.400 -0.008 0.000 0.870 114 E CB 0.702 30.391 29.700 -0.019 0.000 0.944 114 E HN 0.107 nan 8.360 nan 0.000 0.492 115 V N 0.813 120.723 119.914 -0.007 0.000 2.789 115 V HA 0.121 4.241 4.120 0.000 0.000 0.311 115 V C 0.613 176.709 176.094 0.004 0.000 1.073 115 V CA -0.366 61.929 62.300 -0.007 0.000 0.921 115 V CB 2.023 33.830 31.823 -0.026 0.000 1.009 115 V HN 0.155 nan 8.190 nan 0.000 0.426 116 S N 2.629 118.332 115.700 0.006 0.000 2.564 116 S HA 0.366 4.836 4.470 0.000 0.000 0.231 116 S C 0.599 175.206 174.600 0.011 0.000 1.067 116 S CA -0.211 57.994 58.200 0.010 0.000 0.908 116 S CB 0.527 63.732 63.200 0.009 0.000 0.809 116 S HN 0.644 nan 8.310 nan 0.000 0.491 117 R N 0.399 120.907 120.500 0.013 0.000 2.566 117 R HA 0.613 4.953 4.340 0.000 0.000 0.271 117 R C -2.365 173.948 176.300 0.021 0.000 1.071 117 R CA -0.370 55.740 56.100 0.017 0.000 0.915 117 R CB 2.360 32.673 30.300 0.022 0.000 1.228 117 R HN 0.174 nan 8.270 nan 0.000 0.449 118 V N 4.216 124.144 119.914 0.023 0.000 2.487 118 V HA 0.477 4.597 4.120 0.000 0.000 0.298 118 V C -0.429 175.695 176.094 0.049 0.000 1.028 118 V CA -0.723 61.599 62.300 0.035 0.000 0.860 118 V CB 1.884 33.720 31.823 0.021 0.000 0.991 118 V HN 0.450 nan 8.190 nan 0.000 0.427 119 V N 5.543 125.484 119.914 0.045 0.000 2.555 119 V HA 0.678 4.798 4.120 0.000 0.000 0.302 119 V C -0.358 175.741 176.094 0.009 0.000 1.038 119 V CA -0.488 61.822 62.300 0.017 0.000 0.887 119 V CB 2.164 33.975 31.823 -0.020 0.000 0.991 119 V HN 0.595 nan 8.190 nan 0.000 0.434 120 V N 2.735 122.644 119.914 -0.007 0.000 3.007 120 V HA 0.608 4.728 4.120 0.000 0.000 0.311 120 V C 0.892 176.905 176.094 -0.135 0.000 1.120 120 V CA 0.307 62.581 62.300 -0.043 0.000 0.980 120 V CB 2.241 34.093 31.823 0.050 0.000 1.033 120 V HN 0.926 nan 8.190 nan 0.000 0.429 121 A N 3.247 125.899 122.820 -0.281 0.000 1.902 121 A HA 0.078 4.398 4.320 0.000 0.000 0.217 121 A C 0.464 177.895 177.584 -0.256 0.000 1.181 121 A CA 1.879 53.703 52.037 -0.356 0.000 0.623 121 A CB -0.193 18.428 19.000 -0.632 0.000 0.818 121 A HN 0.950 nan 8.150 nan 0.000 0.443 122 Y N -4.157 116.186 120.300 0.072 0.000 2.705 122 Y HA 0.613 5.163 4.550 0.000 0.000 0.332 122 Y C -3.106 172.802 175.900 0.013 0.000 1.221 122 Y CA -3.509 54.613 58.100 0.037 0.000 1.059 122 Y CB 0.065 38.539 38.460 0.023 0.000 1.298 122 Y HN -0.182 nan 8.280 nan 0.000 0.459 123 P HA 0.219 nan 4.420 nan 0.000 0.274 123 P C -0.506 176.803 177.300 0.016 0.000 1.237 123 P CA 0.311 63.404 63.100 -0.012 0.000 0.793 123 P CB 0.612 32.246 31.700 -0.109 0.000 0.977 124 D N -1.557 118.816 120.400 -0.046 0.000 2.911 124 D HA -0.143 4.497 4.640 0.000 0.000 0.199 124 D C 1.262 177.612 176.300 0.083 0.000 1.041 124 D CA 0.725 54.723 54.000 -0.003 0.000 1.013 124 D CB -1.208 39.570 40.800 -0.036 0.000 1.093 124 D HN 0.293 nan 8.370 nan 0.000 0.431 125 R N 0.525 121.106 120.500 0.135 0.000 2.073 125 R HA 0.117 4.457 4.340 0.000 0.000 0.234 125 R C 2.504 178.978 176.300 0.290 0.000 1.134 125 R CA 1.124 57.338 56.100 0.190 0.000 0.952 125 R CB -0.697 29.713 30.300 0.184 0.000 0.850 125 R HN 0.385 nan 8.270 nan 0.000 0.433 126 L N -0.344 121.054 121.223 0.292 0.000 1.988 126 L HA -0.043 4.297 4.340 0.000 0.000 0.207 126 L C 0.547 177.446 176.870 0.049 0.000 1.071 126 L CA 0.986 55.965 54.840 0.231 0.000 0.744 126 L CB -0.191 42.045 42.059 0.294 0.000 0.893 126 L HN 0.055 nan 8.230 nan 0.000 0.433 127 V N -4.696 115.278 119.914 0.101 0.000 2.971 127 V HA 0.385 4.505 4.120 0.000 0.000 0.309 127 V C 0.504 176.599 176.094 0.002 0.000 1.130 127 V CA -1.060 61.242 62.300 0.003 0.000 0.964 127 V CB 1.999 33.843 31.823 0.035 0.000 1.029 127 V HN 0.140 nan 8.190 nan 0.000 0.427 128 R N 2.281 122.729 120.500 -0.087 0.000 2.092 128 R HA 0.217 4.557 4.340 0.000 0.000 0.231 128 R C -0.097 175.952 176.300 -0.418 0.000 1.119 128 R CA 1.695 57.634 56.100 -0.269 0.000 0.970 128 R CB -0.149 29.946 30.300 -0.342 0.000 0.864 128 R HN 0.650 nan 8.270 nan 0.000 0.440 129 F N -1.357 118.619 119.950 0.042 0.000 2.561 129 F HA 0.468 4.995 4.527 -0.000 0.000 0.321 129 F C 1.105 176.960 175.800 0.090 0.000 1.065 129 F CA -0.976 57.061 58.000 0.060 0.000 0.934 129 F CB 2.089 41.114 39.000 0.043 0.000 1.215 129 F HN 0.199 nan 8.300 nan 0.000 0.471 130 G N 1.559 110.563 108.800 0.340 0.000 2.273 130 G HA2 -0.374 3.586 3.960 0.000 0.000 0.280 130 G HA3 -0.374 3.586 3.960 0.000 0.000 0.280 130 G C 0.739 175.761 174.900 0.203 0.000 1.047 130 G CA 0.614 45.849 45.100 0.224 0.000 0.869 130 G HN 0.728 nan 8.290 nan 0.000 0.502 131 F N 0.416 120.422 119.950 0.093 0.000 2.269 131 F HA 0.028 4.555 4.527 0.000 0.000 0.301 131 F C 2.221 178.062 175.800 0.068 0.000 1.082 131 F CA 2.211 60.255 58.000 0.074 0.000 1.360 131 F CB 0.123 39.154 39.000 0.053 0.000 1.041 131 F HN 0.358 nan 8.300 nan 0.000 0.512 132 E N 0.690 120.982 120.200 0.154 0.000 2.077 132 E HA -0.198 4.152 4.350 0.000 0.000 0.193 132 E C 2.274 178.856 176.600 -0.029 0.000 0.989 132 E CA 1.766 58.206 56.400 0.067 0.000 0.800 132 E CB -0.372 29.395 29.700 0.111 0.000 0.746 132 E HN 0.489 nan 8.360 nan 0.000 0.452 133 I N 0.354 120.921 120.570 -0.005 0.000 2.286 133 I HA -0.267 3.903 4.170 0.000 0.000 0.248 133 I C 2.028 178.103 176.117 -0.069 0.000 1.115 133 I CA 0.895 62.187 61.300 -0.014 0.000 1.392 133 I CB -0.135 37.878 38.000 0.023 0.000 1.065 133 I HN 0.134 nan 8.210 nan 0.000 0.418 134 L N 0.150 121.290 121.223 -0.140 0.000 2.083 134 L HA -0.224 4.116 4.340 0.000 0.000 0.209 134 L C 2.439 179.171 176.870 -0.230 0.000 1.083 134 L CA 1.421 56.142 54.840 -0.198 0.000 0.752 134 L CB -0.504 41.385 42.059 -0.283 0.000 0.899 134 L HN 0.265 nan 8.230 nan 0.000 0.433 135 E N -0.378 119.646 120.200 -0.293 0.000 2.106 135 E HA -0.198 4.152 4.350 0.000 0.000 0.192 135 E C 2.123 178.673 176.600 -0.083 0.000 0.984 135 E CA 0.824 57.103 56.400 -0.202 0.000 0.806 135 E CB 0.129 29.713 29.700 -0.192 0.000 0.750 135 E HN 0.393 nan 8.360 nan 0.000 0.458 136 E N 0.290 120.457 120.200 -0.055 0.000 2.110 136 E HA -0.140 4.210 4.350 0.000 0.000 0.193 136 E C 2.272 178.874 176.600 0.003 0.000 0.988 136 E CA 0.643 57.033 56.400 -0.016 0.000 0.804 136 E CB -0.133 29.564 29.700 -0.004 0.000 0.745 136 E HN 0.142 nan 8.360 nan 0.000 0.458 137 V N 0.975 120.880 119.914 -0.014 0.000 2.295 137 V HA -0.280 3.840 4.120 0.000 0.000 0.246 137 V C 2.567 178.699 176.094 0.062 0.000 1.049 137 V CA 1.659 63.971 62.300 0.021 0.000 1.024 137 V CB -0.569 31.217 31.823 -0.061 0.000 0.648 137 V HN 0.314 nan 8.190 nan 0.000 0.447 138 C N -0.011 119.281 119.300 -0.014 0.000 2.432 138 C HA -0.149 4.311 4.460 0.000 0.000 0.277 138 C C 2.779 177.790 174.990 0.035 0.000 1.249 138 C CA 1.231 60.249 59.018 0.000 0.000 1.725 138 C CB -1.000 26.713 27.740 -0.045 0.000 2.028 138 C HN 0.617 nan 8.230 nan 0.000 0.477 139 K N 1.784 122.192 120.400 0.014 0.000 2.103 139 K HA -0.155 4.165 4.320 0.000 0.000 0.207 139 K C 2.032 178.633 176.600 0.002 0.000 1.048 139 K CA 1.889 58.180 56.287 0.007 0.000 0.930 139 K CB -0.339 32.161 32.500 0.000 0.000 0.716 139 K HN 0.422 nan 8.250 nan 0.000 0.444 140 A N 0.704 123.532 122.820 0.014 0.000 2.015 140 A HA -0.117 4.203 4.320 0.000 0.000 0.219 140 A C 1.145 178.614 177.584 -0.192 0.000 1.163 140 A CA 1.041 53.040 52.037 -0.063 0.000 0.646 140 A CB -0.395 18.588 19.000 -0.029 0.000 0.806 140 A HN 0.481 nan 8.150 nan 0.000 0.448 141 H N -2.000 117.050 119.070 -0.033 0.000 2.512 141 H HA 0.309 4.865 4.556 0.000 0.000 0.276 141 H C 1.336 176.646 175.328 -0.029 0.000 1.126 141 H CA 0.305 56.334 56.048 -0.033 0.000 1.060 141 H CB 0.304 30.041 29.762 -0.042 0.000 1.646 141 H HN 0.608 nan 8.280 nan 0.000 0.571 142 G N 1.175 110.003 108.800 0.047 0.000 2.159 142 G HA2 -0.290 3.670 3.960 0.000 0.000 0.256 142 G HA3 -0.290 3.670 3.960 0.000 0.000 0.256 142 G C 0.286 175.202 174.900 0.026 0.000 0.977 142 G CA 0.281 45.396 45.100 0.025 0.000 0.652 142 G HN 0.475 nan 8.290 nan 0.000 0.531 143 C N 1.442 120.760 119.300 0.031 0.000 2.239 143 C HA 0.623 5.083 4.460 0.000 0.000 0.325 143 C C 0.808 175.802 174.990 0.007 0.000 1.231 143 C CA -0.879 58.146 59.018 0.012 0.000 1.652 143 C CB 0.050 27.787 27.740 -0.005 0.000 2.284 143 C HN 0.510 nan 8.230 nan 0.000 0.499 144 E N 4.398 124.605 120.200 0.012 0.000 2.373 144 E HA 0.361 4.711 4.350 0.000 0.000 0.267 144 E C -0.862 175.752 176.600 0.023 0.000 1.032 144 E CA -0.054 56.357 56.400 0.018 0.000 0.889 144 E CB 0.627 30.339 29.700 0.020 0.000 0.984 144 E HN 0.705 nan 8.360 nan 0.000 0.425 145 I N 4.524 125.117 120.570 0.038 0.000 2.389 145 I HA 0.271 4.441 4.170 0.000 0.000 0.288 145 I C -0.847 175.320 176.117 0.083 0.000 0.999 145 I CA -0.921 60.416 61.300 0.062 0.000 1.129 145 I CB 1.802 39.850 38.000 0.080 0.000 1.288 145 I HN 0.246 nan 8.210 nan 0.000 0.444 146 V N 6.568 126.523 119.914 0.069 0.000 2.604 146 V HA 0.464 4.584 4.120 0.000 0.000 0.305 146 V C -0.241 175.884 176.094 0.052 0.000 1.043 146 V CA -0.791 61.544 62.300 0.057 0.000 0.888 146 V CB 2.367 34.208 31.823 0.030 0.000 0.995 146 V HN 0.510 nan 8.190 nan 0.000 0.429 147 V N 3.309 123.254 119.914 0.053 0.000 2.417 147 V HA 0.574 4.694 4.120 0.000 0.000 0.291 147 V C 0.660 176.773 176.094 0.032 0.000 1.024 147 V CA -0.166 62.158 62.300 0.040 0.000 0.861 147 V CB 1.380 33.238 31.823 0.058 0.000 0.985 147 V HN 0.726 nan 8.190 nan 0.000 0.436 148 I N 3.214 123.786 120.570 0.004 0.000 2.353 148 I HA 0.000 4.170 4.170 0.000 0.000 0.248 148 I C 0.867 177.064 176.117 0.134 0.000 1.119 148 I CA 1.265 62.574 61.300 0.015 0.000 1.417 148 I CB 0.058 37.970 38.000 -0.147 0.000 1.078 148 I HN 1.039 nan 8.210 nan 0.000 0.421 154 E N 0.665 120.826 120.200 -0.065 0.000 2.152 154 E HA -0.163 4.187 4.350 0.000 0.000 0.192 154 E C 1.994 178.568 176.600 -0.044 0.000 0.983 154 E CA 2.100 58.468 56.400 -0.053 0.000 0.818 154 E CB 0.306 29.977 29.700 -0.049 0.000 0.758 154 E HN 0.780 nan 8.360 nan 0.000 0.467 155 E N 1.285 121.461 120.200 -0.041 0.000 2.072 155 E HA -0.240 4.110 4.350 0.000 0.000 0.191 155 E C 1.690 178.273 176.600 -0.028 0.000 0.985 155 E CA 1.421 57.802 56.400 -0.032 0.000 0.801 155 E CB -0.735 28.948 29.700 -0.028 0.000 0.750 155 E HN 0.521 nan 8.360 nan 0.000 0.452 156 E N -0.347 119.836 120.200 -0.029 0.000 2.110 156 E HA -0.068 4.282 4.350 0.000 0.000 0.193 156 E C 2.156 178.737 176.600 -0.032 0.000 0.988 156 E CA 0.926 57.311 56.400 -0.024 0.000 0.804 156 E CB -0.198 29.491 29.700 -0.019 0.000 0.745 156 E HN 0.512 nan 8.360 nan 0.000 0.458 157 L N 0.053 121.250 121.223 -0.043 0.000 2.017 157 L HA -0.170 4.170 4.340 0.000 0.000 0.208 157 L C 2.275 179.121 176.870 -0.041 0.000 1.073 157 L CA 1.077 55.885 54.840 -0.053 0.000 0.745 157 L CB -0.142 41.881 42.059 -0.060 0.000 0.894 157 L HN 0.163 nan 8.230 nan 0.000 0.432 158 V N -0.345 119.548 119.914 -0.034 0.000 2.407 158 V HA -0.284 3.836 4.120 0.000 0.000 0.248 158 V C 2.298 178.380 176.094 -0.020 0.000 1.055 158 V CA 1.743 64.027 62.300 -0.027 0.000 1.049 158 V CB -0.467 31.340 31.823 -0.026 0.000 0.662 158 V HN 0.469 nan 8.190 nan 0.000 0.455 159 E N 0.005 120.195 120.200 -0.018 0.000 2.051 159 E HA -0.243 4.107 4.350 0.000 0.000 0.192 159 E C 1.992 178.590 176.600 -0.003 0.000 0.991 159 E CA 1.618 58.013 56.400 -0.009 0.000 0.799 159 E CB -0.125 29.570 29.700 -0.009 0.000 0.748 159 E HN 0.591 nan 8.360 nan 0.000 0.449 160 D N 0.294 120.688 120.400 -0.008 0.000 2.117 160 D HA -0.147 4.493 4.640 0.000 0.000 0.197 160 D C 1.862 178.169 176.300 0.012 0.000 0.987 160 D CA 0.508 54.509 54.000 0.002 0.000 0.829 160 D CB -0.204 40.584 40.800 -0.019 0.000 0.961 160 D HN 0.063 nan 8.370 nan 0.000 0.460 161 L N 0.361 121.581 121.223 -0.006 0.000 2.046 161 L HA -0.121 4.219 4.340 0.000 0.000 0.208 161 L C 2.130 178.994 176.870 -0.009 0.000 1.077 161 L CA 1.284 56.119 54.840 -0.010 0.000 0.747 161 L CB -0.428 41.617 42.059 -0.024 0.000 0.896 161 L HN -0.104 nan 8.230 nan 0.000 0.432 162 V N -0.618 119.292 119.914 -0.006 0.000 2.343 162 V HA -0.274 3.846 4.120 0.000 0.000 0.247 162 V C 2.534 178.638 176.094 0.017 0.000 1.051 162 V CA 1.907 64.207 62.300 -0.001 0.000 1.036 162 V CB -0.633 31.189 31.823 -0.003 0.000 0.654 162 V HN 0.595 nan 8.190 nan 0.000 0.451 163 S N 0.015 115.730 115.700 0.026 0.000 2.382 163 S HA -0.120 4.350 4.470 0.000 0.000 0.228 163 S C 1.881 176.524 174.600 0.072 0.000 1.027 163 S CA 1.579 59.806 58.200 0.046 0.000 0.991 163 S CB -0.372 62.855 63.200 0.044 0.000 0.823 163 S HN 0.521 nan 8.310 nan 0.000 0.469 164 I N 1.344 121.953 120.570 0.065 0.000 2.226 164 I HA -0.166 4.004 4.170 0.000 0.000 0.245 164 I C 2.189 178.343 176.117 0.063 0.000 1.100 164 I CA 1.075 62.422 61.300 0.078 0.000 1.374 164 I CB -0.372 37.640 38.000 0.021 0.000 1.057 164 I HN 0.204 nan 8.210 nan 0.000 0.413 165 L N -0.332 120.894 121.223 0.006 0.000 2.046 165 L HA -0.206 4.134 4.340 0.000 0.000 0.208 165 L C 2.570 179.501 176.870 0.102 0.000 1.077 165 L CA 1.044 55.892 54.840 0.013 0.000 0.747 165 L CB -0.518 41.532 42.059 -0.015 0.000 0.896 165 L HN 0.060 nan 8.230 nan 0.000 0.432 166 V N -1.102 118.863 119.914 0.084 0.000 2.343 166 V HA -0.322 3.799 4.120 0.000 0.000 0.247 166 V C 2.713 178.889 176.094 0.136 0.000 1.051 166 V CA 2.076 64.431 62.300 0.091 0.000 1.036 166 V CB -0.194 31.666 31.823 0.060 0.000 0.654 166 V HN 0.512 nan 8.190 nan 0.000 0.451 167 S N -0.817 114.979 115.700 0.160 0.000 2.356 167 S HA -0.193 4.277 4.470 0.000 0.000 0.223 167 S C 1.918 176.646 174.600 0.214 0.000 1.032 167 S CA 1.698 60.001 58.200 0.173 0.000 1.005 167 S CB -0.485 62.828 63.200 0.190 0.000 0.867 167 S HN 0.544 nan 8.310 nan 0.000 0.449 168 F N 1.376 121.354 119.950 0.047 0.000 2.216 168 F HA -0.062 4.466 4.527 0.000 0.000 0.300 168 F C 2.951 178.803 175.800 0.085 0.000 1.085 168 F CA 1.097 59.127 58.000 0.050 0.000 1.326 168 F CB -0.315 38.708 39.000 0.038 0.000 1.027 168 F HN 0.317 nan 8.300 nan 0.000 0.497 169 S N -0.028 115.839 115.700 0.278 0.000 2.368 169 S HA -0.143 4.327 4.470 0.000 0.000 0.225 169 S C 2.368 177.137 174.600 0.281 0.000 1.030 169 S CA 1.508 59.883 58.200 0.292 0.000 0.999 169 S CB -0.852 62.492 63.200 0.240 0.000 0.844 169 S HN 0.416 nan 8.310 nan 0.000 0.459 170 G N 1.595 110.500 108.800 0.175 0.000 2.422 170 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 170 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 170 G C 1.509 176.456 174.900 0.078 0.000 1.146 170 G CA 0.809 45.979 45.100 0.117 0.000 0.769 170 G HN 0.655 nan 8.290 nan 0.000 0.547 171 K N 0.310 120.729 120.400 0.032 0.000 2.057 171 K HA 0.057 4.377 4.320 0.000 0.000 0.207 171 K C 2.429 179.029 176.600 0.001 0.000 1.049 171 K CA 0.824 57.100 56.287 -0.019 0.000 0.931 171 K CB -0.424 32.012 32.500 -0.107 0.000 0.714 171 K HN 0.287 nan 8.250 nan 0.000 0.440 172 L N 0.023 121.279 121.223 0.055 0.000 2.083 172 L HA -0.187 4.153 4.340 0.000 0.000 0.209 172 L C 2.611 179.488 176.870 0.011 0.000 1.083 172 L CA 1.179 56.065 54.840 0.078 0.000 0.752 172 L CB -0.567 41.608 42.059 0.193 0.000 0.899 172 L HN 0.105 nan 8.230 nan 0.000 0.433 173 Y N 0.975 121.165 120.300 -0.184 0.000 2.224 173 Y HA -0.160 4.390 4.550 -0.000 0.000 0.289 173 Y C 2.348 178.121 175.900 -0.211 0.000 1.146 173 Y CA 1.379 59.234 58.100 -0.408 0.000 1.182 173 Y CB -0.574 37.506 38.460 -0.632 0.000 0.983 173 Y HN 0.068 nan 8.280 nan 0.000 0.524 174 G N -0.184 108.553 108.800 -0.104 0.000 2.421 174 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 174 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 174 G C 1.538 176.349 174.900 -0.148 0.000 1.171 174 G CA 1.147 46.174 45.100 -0.122 0.000 0.775 174 G HN 0.429 nan 8.290 nan 0.000 0.543 175 M N -0.843 118.693 119.600 -0.106 0.000 2.549 175 M HA 0.175 4.655 4.480 0.000 0.000 0.260 175 M C 1.315 177.550 176.300 -0.109 0.000 1.076 175 M CA 0.470 55.721 55.300 -0.082 0.000 1.090 175 M CB 0.164 32.741 32.600 -0.037 0.000 1.418 175 M HN 0.114 nan 8.290 nan 0.000 0.486 176 R N 0.938 121.320 120.500 -0.197 0.000 3.333 176 R HA -0.125 4.215 4.340 0.000 0.000 0.256 176 R C -0.417 175.852 176.300 -0.051 0.000 1.010 176 R CA 0.365 56.323 56.100 -0.237 0.000 0.680 176 R CB -1.625 28.511 30.300 -0.274 0.000 1.102 176 R HN 0.274 nan 8.270 nan 0.000 0.440 177 S N -0.200 115.527 115.700 0.045 0.000 2.572 177 S HA 0.027 4.497 4.470 0.000 0.000 0.279 177 S C 1.474 176.256 174.600 0.304 0.000 1.341 177 S CA -0.206 58.127 58.200 0.222 0.000 1.043 177 S CB 0.463 63.772 63.200 0.180 0.000 0.887 177 S HN 0.532 nan 8.310 nan 0.000 0.516 178 H N 3.218 122.330 119.070 0.069 0.000 2.546 178 H HA 0.183 4.739 4.556 0.000 0.000 0.277 178 H C 1.127 176.524 175.328 0.114 0.000 1.004 178 H CA 0.392 56.492 56.048 0.087 0.000 1.231 178 H CB -0.152 29.643 29.762 0.054 0.000 1.382 178 H HN 0.384 nan 8.280 nan 0.000 0.580 179 K N 0.813 121.118 120.400 -0.159 0.000 2.362 179 K HA -0.112 4.208 4.320 0.000 0.000 0.200 179 K C 1.716 178.353 176.600 0.062 0.000 1.046 179 K CA 0.442 56.644 56.287 -0.141 0.000 0.952 179 K CB -0.680 31.744 32.500 -0.125 0.000 0.753 179 K HN 0.402 nan 8.250 nan 0.000 0.466 180 Y N 2.388 122.711 120.300 0.038 0.000 2.181 180 Y HA -0.298 4.252 4.550 0.000 0.000 0.288 180 Y C 2.461 178.398 175.900 0.062 0.000 1.146 180 Y CA 2.446 60.599 58.100 0.088 0.000 1.164 180 Y CB -0.424 38.142 38.460 0.176 0.000 0.982 180 Y HN 0.267 nan 8.280 nan 0.000 0.515 181 E N 0.579 120.778 120.200 -0.002 0.000 2.077 181 E HA -0.225 4.125 4.350 0.000 0.000 0.193 181 E C 1.989 178.524 176.600 -0.109 0.000 0.989 181 E CA 1.819 58.160 56.400 -0.097 0.000 0.800 181 E CB -0.725 28.985 29.700 0.017 0.000 0.746 181 E HN 0.501 nan 8.360 nan 0.000 0.452 182 K N -0.175 120.186 120.400 -0.065 0.000 2.097 182 K HA -0.014 4.306 4.320 0.000 0.000 0.206 182 K C 2.180 178.739 176.600 -0.069 0.000 1.049 182 K CA 1.117 57.368 56.287 -0.060 0.000 0.933 182 K CB -0.285 32.184 32.500 -0.051 0.000 0.717 182 K HN 0.319 nan 8.250 nan 0.000 0.442 183 V N 1.269 121.139 119.914 -0.072 0.000 2.427 183 V HA -0.253 3.867 4.120 0.000 0.000 0.248 183 V C 2.255 178.280 176.094 -0.115 0.000 1.051 183 V CA 1.880 64.141 62.300 -0.064 0.000 1.048 183 V CB -0.474 31.349 31.823 -0.000 0.000 0.666 183 V HN 0.363 nan 8.190 nan 0.000 0.456 184 K N 1.351 121.621 120.400 -0.217 0.000 2.063 184 K HA -0.239 4.081 4.320 0.000 0.000 0.208 184 K C 2.321 178.844 176.600 -0.129 0.000 1.048 184 K CA 2.306 58.455 56.287 -0.230 0.000 0.928 184 K CB -0.341 31.940 32.500 -0.365 0.000 0.713 184 K HN 0.419 nan 8.250 nan 0.000 0.442 185 K N 0.932 121.269 120.400 -0.105 0.000 2.002 185 K HA -0.153 4.167 4.320 0.000 0.000 0.209 185 K C 2.265 178.832 176.600 -0.055 0.000 1.048 185 K CA 1.644 57.890 56.287 -0.068 0.000 0.930 185 K CB -1.657 30.810 32.500 -0.054 0.000 0.714 185 K HN 0.516 nan 8.250 nan 0.000 0.438 186 C N 0.243 119.512 119.300 -0.052 0.000 2.410 186 C HA -0.030 4.430 4.460 0.000 0.000 0.281 186 C C 2.507 177.473 174.990 -0.040 0.000 1.318 186 C CA 1.095 60.088 59.018 -0.042 0.000 1.776 186 C CB -0.961 26.754 27.740 -0.041 0.000 1.942 186 C HN 0.458 nan 8.230 nan 0.000 0.508 187 V N 1.659 121.545 119.914 -0.046 0.000 2.323 187 V HA -0.164 3.956 4.120 0.000 0.000 0.244 187 V C 2.622 178.695 176.094 -0.035 0.000 1.041 187 V CA 2.365 64.642 62.300 -0.038 0.000 1.025 187 V CB -0.675 31.124 31.823 -0.039 0.000 0.656 187 V HN 0.756 nan 8.190 nan 0.000 0.451 188 E N 0.152 120.327 120.200 -0.042 0.000 2.110 188 E HA -0.293 4.057 4.350 0.000 0.000 0.193 188 E C 1.870 178.452 176.600 -0.029 0.000 0.988 188 E CA 1.814 58.193 56.400 -0.036 0.000 0.804 188 E CB -0.404 29.271 29.700 -0.041 0.000 0.745 188 E HN 0.695 nan 8.360 nan 0.000 0.458 189 E N 0.632 120.813 120.200 -0.031 0.000 2.150 189 E HA -0.084 4.266 4.350 0.000 0.000 0.193 189 E C 2.173 178.759 176.600 -0.024 0.000 0.985 189 E CA 0.892 57.276 56.400 -0.026 0.000 0.814 189 E CB 0.014 29.698 29.700 -0.026 0.000 0.752 189 E HN 0.349 nan 8.360 nan 0.000 0.466 190 L N 0.403 121.611 121.223 -0.025 0.000 2.209 190 L HA -0.062 4.278 4.340 0.000 0.000 0.207 190 L C 2.308 179.166 176.870 -0.020 0.000 1.094 190 L CA 0.709 55.535 54.840 -0.023 0.000 0.790 190 L CB -0.062 41.983 42.059 -0.024 0.000 0.932 190 L HN 0.004 nan 8.230 nan 0.000 0.447 191 K N -0.242 120.146 120.400 -0.020 0.000 2.211 191 K HA -0.109 4.211 4.320 0.000 0.000 0.203 191 K C 1.031 177.622 176.600 -0.016 0.000 1.050 191 K CA 0.297 56.574 56.287 -0.017 0.000 0.945 191 K CB 0.045 32.535 32.500 -0.016 0.000 0.732 191 K HN 0.166 nan 8.250 nan 0.000 0.451 192 N N 0.000 118.690 118.700 -0.017 0.000 1.763 192 N HA 0.000 4.740 4.740 0.000 0.000 0.220 192 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 192 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 192 N HN 0.000 nan 8.380 nan 0.000 0.667