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 1r4b_1_A DATA FIRST_RESID 45 DATA SEQUENCE TFTEFTNVEE AKKWGNAQYK KYGLSKPEQE AIKFYTRDAS KINGPLRANQ DATA SEQUENCE GNENGLPADI LQKVKLIDQS FSKMKMPQNI ILFRGDDPAY LGPEFQDKIL DATA SEQUENCE NKDGTINKTV FEQVKAKFLK KDRTEYGYIS TSLMSAQFGG RPIVTKFKVT DATA SEQUENCE NGSKGGYIDP ISYFPGQLEV LLPRNNSYYI SDMQISPNNR QIMITAMIFK 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.580 174.700 -0.200 0.000 1.109 45 T CA 0.000 62.062 62.100 -0.063 0.000 1.349 45 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 46 F N 2.119 122.029 119.950 -0.066 0.000 2.404 46 F HA 0.458 5.009 4.527 0.040 0.000 0.354 46 F C 1.274 176.980 175.800 -0.157 0.000 1.122 46 F CA -0.547 57.390 58.000 -0.105 0.000 1.080 46 F CB 1.496 40.436 39.000 -0.100 0.000 1.131 46 F HN 0.316 nan 8.300 nan 0.000 0.471 47 T N 3.247 117.733 114.554 -0.113 0.000 2.814 47 T HA 0.125 4.498 4.350 0.038 0.000 0.297 47 T C -0.261 174.234 174.700 -0.342 0.000 0.956 47 T CA -0.229 61.700 62.100 -0.285 0.000 1.123 47 T CB 0.262 68.853 68.868 -0.462 0.000 0.902 47 T HN 0.583 nan 8.240 nan 0.000 0.528 48 E N 3.357 123.380 120.200 -0.295 0.000 2.165 48 E HA 0.346 4.719 4.350 0.038 0.000 0.266 48 E C -1.087 175.381 176.600 -0.221 0.000 0.889 48 E CA -0.715 55.578 56.400 -0.179 0.000 0.756 48 E CB 0.610 30.320 29.700 0.016 0.000 1.131 48 E HN 0.379 nan 8.360 nan 0.000 0.411 49 F N 2.452 122.435 119.950 0.055 0.000 2.456 49 F HA 0.137 4.685 4.527 0.034 0.000 0.358 49 F C 1.691 177.533 175.800 0.070 0.000 1.095 49 F CA 0.021 58.051 58.000 0.049 0.000 1.216 49 F CB 1.567 40.593 39.000 0.043 0.000 1.125 49 F HN 0.536 nan 8.300 nan 0.000 0.549 50 T N -1.868 112.818 114.554 0.219 0.000 3.010 50 T HA 0.125 4.498 4.350 0.038 0.000 0.257 50 T C 0.166 174.925 174.700 0.099 0.000 1.020 50 T CA -0.320 61.853 62.100 0.121 0.000 0.938 50 T CB -0.165 68.746 68.868 0.072 0.000 1.049 50 T HN 0.552 nan 8.240 nan 0.000 0.522 51 N N 0.635 119.414 118.700 0.133 0.000 2.310 51 N HA 0.193 4.956 4.740 0.038 0.000 0.292 51 N C 0.731 176.282 175.510 0.068 0.000 1.049 51 N CA -0.429 52.670 53.050 0.081 0.000 0.849 51 N CB 2.616 41.144 38.487 0.069 0.000 1.532 51 N HN -0.132 nan 8.380 nan 0.000 0.479 52 V N 3.448 123.383 119.914 0.035 0.000 2.317 52 V HA -0.257 3.886 4.120 0.038 0.000 0.251 52 V C 2.266 178.361 176.094 0.001 0.000 1.065 52 V CA 2.004 64.315 62.300 0.018 0.000 1.049 52 V CB -0.551 31.278 31.823 0.010 0.000 0.651 52 V HN 0.739 nan 8.190 nan 0.000 0.450 53 E N -0.503 119.702 120.200 0.009 0.000 2.077 53 E HA -0.269 4.104 4.350 0.038 0.000 0.193 53 E C 2.278 178.873 176.600 -0.009 0.000 0.989 53 E CA 1.453 57.854 56.400 0.002 0.000 0.800 53 E CB -0.089 29.618 29.700 0.012 0.000 0.746 53 E HN 0.618 nan 8.360 nan 0.000 0.452 54 E N 0.473 120.684 120.200 0.017 0.000 2.072 54 E HA -0.126 4.247 4.350 0.038 0.000 0.191 54 E C 1.865 178.368 176.600 -0.161 0.000 0.985 54 E CA 1.107 57.530 56.400 0.038 0.000 0.801 54 E CB -0.109 29.699 29.700 0.180 0.000 0.750 54 E HN 0.250 nan 8.360 nan 0.000 0.452 55 A N 0.889 123.536 122.820 -0.288 0.000 1.908 55 A HA -0.267 4.076 4.320 0.038 0.000 0.218 55 A C 1.994 179.331 177.584 -0.412 0.000 1.181 55 A CA 1.963 53.588 52.037 -0.686 0.000 0.627 55 A CB -0.439 18.394 19.000 -0.279 0.000 0.818 55 A HN 0.149 nan 8.150 nan 0.000 0.445 56 K N -0.496 119.795 120.400 -0.182 0.000 2.057 56 K HA -0.087 4.256 4.320 0.038 0.000 0.206 56 K C 2.179 178.666 176.600 -0.189 0.000 1.050 56 K CA 1.227 57.442 56.287 -0.120 0.000 0.935 56 K CB -0.150 32.341 32.500 -0.015 0.000 0.715 56 K HN 0.345 nan 8.250 nan 0.000 0.439 57 K N 0.201 120.519 120.400 -0.136 0.000 2.020 57 K HA -0.224 4.119 4.320 0.038 0.000 0.212 57 K C 1.970 178.483 176.600 -0.145 0.000 1.050 57 K CA 1.891 58.115 56.287 -0.104 0.000 0.929 57 K CB -0.262 32.221 32.500 -0.029 0.000 0.714 57 K HN 0.277 nan 8.250 nan 0.000 0.443 58 W N 0.872 121.971 121.300 -0.334 0.000 2.355 58 W HA -0.131 4.548 4.660 0.031 0.000 0.309 58 W C 1.889 178.168 176.519 -0.400 0.000 1.206 58 W CA 2.110 59.285 57.345 -0.283 0.000 1.284 58 W CB -0.821 28.471 29.460 -0.280 0.000 1.145 58 W HN 0.105 nan 8.180 nan 0.000 0.502 59 G N 0.173 108.524 108.800 -0.748 0.000 2.421 59 G HA2 -0.342 3.641 3.960 0.038 0.000 0.216 59 G HA3 -0.342 3.641 3.960 0.038 0.000 0.216 59 G C 1.274 175.506 174.900 -1.113 0.000 1.171 59 G CA 1.274 45.341 45.100 -1.722 0.000 0.775 59 G HN 0.459 nan 8.290 nan 0.000 0.543 60 N N 0.767 119.096 118.700 -0.619 0.000 2.166 60 N HA -0.022 4.741 4.740 0.038 0.000 0.186 60 N C 2.488 177.840 175.510 -0.262 0.000 1.019 60 N CA 0.750 53.662 53.050 -0.230 0.000 0.856 60 N CB -0.131 38.289 38.487 -0.112 0.000 0.993 60 N HN 0.352 nan 8.380 nan 0.000 0.426 61 A N 0.685 123.281 122.820 -0.374 0.000 1.972 61 A HA -0.155 4.188 4.320 0.038 0.000 0.219 61 A C 2.133 179.468 177.584 -0.415 0.000 1.169 61 A CA 1.196 53.040 52.037 -0.322 0.000 0.635 61 A CB -0.143 18.698 19.000 -0.266 0.000 0.810 61 A HN 0.174 nan 8.150 nan 0.000 0.446 62 Q N -1.802 117.599 119.800 -0.665 0.000 2.089 62 Q HA -0.076 4.287 4.340 0.038 0.000 0.195 62 Q C 1.932 177.357 176.000 -0.958 0.000 0.963 62 Q CA 1.529 56.922 55.803 -0.682 0.000 0.834 62 Q CB -0.712 27.523 28.738 -0.838 0.000 0.906 62 Q HN 0.835 nan 8.270 nan 0.000 0.452 63 Y N 2.224 121.923 120.300 -1.001 0.000 2.193 63 Y HA -0.228 4.350 4.550 0.046 0.000 0.285 63 Y C 1.769 177.270 175.900 -0.664 0.000 1.166 63 Y CA 1.569 59.033 58.100 -1.059 0.000 1.181 63 Y CB 0.100 38.383 38.460 -0.295 0.000 0.976 63 Y HN -0.053 nan 8.280 nan 0.000 0.520 64 K N 0.025 120.149 120.400 -0.459 0.000 2.280 64 K HA -0.140 4.203 4.320 0.038 0.000 0.202 64 K C 1.473 177.864 176.600 -0.349 0.000 1.047 64 K CA 1.155 57.245 56.287 -0.329 0.000 0.942 64 K CB -0.048 32.358 32.500 -0.157 0.000 0.739 64 K HN 0.257 nan 8.250 nan 0.000 0.457 65 K N -0.521 119.642 120.400 -0.394 0.000 2.379 65 K HA 0.052 4.395 4.320 0.038 0.000 0.194 65 K C 1.714 178.262 176.600 -0.087 0.000 1.031 65 K CA 0.393 56.558 56.287 -0.204 0.000 1.037 65 K CB -0.212 32.207 32.500 -0.136 0.000 0.824 65 K HN 0.071 nan 8.250 nan 0.000 0.516 66 Y N 0.788 120.940 120.300 -0.247 0.000 2.145 66 Y HA 0.000 4.565 4.550 0.025 0.000 0.286 66 Y C 1.646 177.435 175.900 -0.185 0.000 1.145 66 Y CA 0.912 58.885 58.100 -0.213 0.000 1.148 66 Y CB -0.986 37.309 38.460 -0.275 0.000 0.981 66 Y HN 0.255 nan 8.280 nan 0.000 0.507 67 G N 0.590 109.351 108.800 -0.065 0.000 2.272 67 G HA2 -0.283 3.700 3.960 0.038 0.000 0.280 67 G HA3 -0.283 3.700 3.960 0.038 0.000 0.280 67 G C -0.100 174.772 174.900 -0.046 0.000 1.067 67 G CA 0.114 45.175 45.100 -0.065 0.000 0.902 67 G HN 0.277 nan 8.290 nan 0.000 0.500 68 L N 1.021 122.213 121.223 -0.052 0.000 2.453 68 L HA 0.348 4.711 4.340 0.038 0.000 0.272 68 L C 1.617 178.470 176.870 -0.028 0.000 1.182 68 L CA 0.256 55.071 54.840 -0.042 0.000 0.858 68 L CB 0.777 42.825 42.059 -0.017 0.000 1.120 68 L HN 0.577 nan 8.230 nan 0.000 0.474 69 S N 2.574 118.256 115.700 -0.029 0.000 2.608 69 S HA 0.079 4.572 4.470 0.038 0.000 0.261 69 S C 0.960 175.555 174.600 -0.008 0.000 1.314 69 S CA -0.521 57.668 58.200 -0.019 0.000 0.992 69 S CB 1.257 64.444 63.200 -0.022 0.000 0.935 69 S HN 0.738 nan 8.310 nan 0.000 0.564 70 K N 0.968 121.367 120.400 -0.003 0.000 2.032 70 K HA -0.056 4.287 4.320 0.038 0.000 0.209 70 K C -0.972 175.628 176.600 0.001 0.000 1.048 70 K CA 1.570 57.860 56.287 0.005 0.000 0.927 70 K CB -1.436 31.067 32.500 0.004 0.000 0.712 70 K HN 0.482 nan 8.250 nan 0.000 0.441 71 P HA -0.118 nan 4.420 nan 0.000 0.217 71 P C 0.479 177.766 177.300 -0.021 0.000 1.150 71 P CA 1.328 64.419 63.100 -0.015 0.000 0.832 71 P CB 0.052 31.741 31.700 -0.020 0.000 0.787 72 E N -0.377 119.805 120.200 -0.030 0.000 2.077 72 E HA -0.214 4.159 4.350 0.038 0.000 0.193 72 E C 2.190 178.768 176.600 -0.036 0.000 0.989 72 E CA 1.049 57.417 56.400 -0.053 0.000 0.800 72 E CB -0.388 29.266 29.700 -0.077 0.000 0.746 72 E HN 0.399 nan 8.360 nan 0.000 0.452 73 Q N 0.487 120.286 119.800 -0.003 0.000 2.079 73 Q HA -0.180 4.183 4.340 0.038 0.000 0.200 73 Q C 2.020 178.044 176.000 0.040 0.000 0.974 73 Q CA 1.150 56.971 55.803 0.031 0.000 0.840 73 Q CB -0.031 28.741 28.738 0.056 0.000 0.898 73 Q HN 0.346 nan 8.270 nan 0.000 0.430 74 E N 0.519 120.739 120.200 0.034 0.000 2.106 74 E HA -0.156 4.216 4.350 0.038 0.000 0.192 74 E C 1.935 178.585 176.600 0.083 0.000 0.984 74 E CA 0.856 57.289 56.400 0.055 0.000 0.806 74 E CB -0.069 29.650 29.700 0.032 0.000 0.750 74 E HN 0.327 nan 8.360 nan 0.000 0.458 75 A N 1.065 123.909 122.820 0.041 0.000 1.898 75 A HA -0.138 4.205 4.320 0.038 0.000 0.216 75 A C 2.144 179.802 177.584 0.124 0.000 1.181 75 A CA 0.925 52.995 52.037 0.056 0.000 0.620 75 A CB -0.456 18.537 19.000 -0.012 0.000 0.819 75 A HN 0.116 nan 8.150 nan 0.000 0.442 76 I N -0.601 119.996 120.570 0.045 0.000 2.252 76 I HA -0.242 3.951 4.170 0.038 0.000 0.245 76 I C 2.504 178.714 176.117 0.155 0.000 1.102 76 I CA 1.764 63.090 61.300 0.044 0.000 1.385 76 I CB -0.206 37.766 38.000 -0.047 0.000 1.064 76 I HN 0.334 nan 8.210 nan 0.000 0.414 77 K N 0.815 121.293 120.400 0.131 0.000 2.103 77 K HA -0.251 4.092 4.320 0.038 0.000 0.207 77 K C 2.204 178.893 176.600 0.148 0.000 1.048 77 K CA 1.676 58.042 56.287 0.133 0.000 0.930 77 K CB -0.230 32.337 32.500 0.112 0.000 0.716 77 K HN 0.182 nan 8.250 nan 0.000 0.444 78 F N 0.458 120.432 119.950 0.041 0.000 2.134 78 F HA -0.241 4.309 4.527 0.037 0.000 0.299 78 F C 2.074 177.890 175.800 0.027 0.000 1.097 78 F CA 1.589 59.594 58.000 0.010 0.000 1.264 78 F CB -0.539 38.475 39.000 0.023 0.000 1.001 78 F HN 0.140 nan 8.300 nan 0.000 0.479 79 Y N 1.440 121.822 120.300 0.136 0.000 2.128 79 Y HA -0.305 4.271 4.550 0.043 0.000 0.284 79 Y C 2.825 178.707 175.900 -0.030 0.000 1.154 79 Y CA 2.751 60.877 58.100 0.044 0.000 1.149 79 Y CB -1.054 37.437 38.460 0.052 0.000 0.976 79 Y HN 0.216 nan 8.280 nan 0.000 0.505 80 T N -1.483 113.116 114.554 0.075 0.000 2.881 80 T HA -0.211 4.162 4.350 0.038 0.000 0.270 80 T C 2.015 176.701 174.700 -0.023 0.000 1.068 80 T CA 1.387 63.519 62.100 0.055 0.000 1.131 80 T CB -0.544 68.439 68.868 0.192 0.000 0.871 80 T HN 0.435 nan 8.240 nan 0.000 0.479 81 R N 1.577 121.923 120.500 -0.256 0.000 2.091 81 R HA -0.074 4.289 4.340 0.038 0.000 0.238 81 R C -0.112 176.010 176.300 -0.296 0.000 1.136 81 R CA 1.756 57.529 56.100 -0.545 0.000 0.959 81 R CB 0.024 29.819 30.300 -0.842 0.000 0.856 81 R HN 0.438 nan 8.270 nan 0.000 0.437 82 D N -2.247 117.930 120.400 -0.373 0.000 2.312 82 D HA 0.139 4.802 4.640 0.038 0.000 0.229 82 D C -0.191 175.895 176.300 -0.358 0.000 1.337 82 D CA 0.164 53.993 54.000 -0.285 0.000 0.964 82 D CB 1.234 41.872 40.800 -0.270 0.000 1.456 82 D HN 0.114 nan 8.370 nan 0.000 0.547 83 A N 2.245 124.817 122.820 -0.413 0.000 2.019 83 A HA -0.121 4.222 4.320 0.038 0.000 0.219 83 A C 2.100 179.579 177.584 -0.176 0.000 1.164 83 A CA 1.960 53.636 52.037 -0.602 0.000 0.644 83 A CB -0.399 18.231 19.000 -0.618 0.000 0.805 83 A HN 0.635 nan 8.150 nan 0.000 0.449 84 S N -0.232 115.409 115.700 -0.100 0.000 2.419 84 S HA -0.169 4.324 4.470 0.038 0.000 0.235 84 S C 1.669 176.288 174.600 0.031 0.000 1.019 84 S CA 1.423 59.620 58.200 -0.005 0.000 0.982 84 S CB -0.255 62.939 63.200 -0.009 0.000 0.789 84 S HN 0.451 nan 8.310 nan 0.000 0.490 85 K N 0.721 121.123 120.400 0.004 0.000 2.365 85 K HA 0.225 4.567 4.320 0.038 0.000 0.199 85 K C 1.731 178.457 176.600 0.210 0.000 1.045 85 K CA 0.491 56.834 56.287 0.092 0.000 0.962 85 K CB -0.271 32.269 32.500 0.066 0.000 0.759 85 K HN 0.473 nan 8.250 nan 0.000 0.469 86 I N 0.492 121.209 120.570 0.245 0.000 2.947 86 I HA -0.063 4.130 4.170 0.038 0.000 0.263 86 I C 1.306 177.600 176.117 0.295 0.000 1.130 86 I CA 0.459 61.967 61.300 0.347 0.000 1.448 86 I CB -0.606 37.732 38.000 0.564 0.000 1.222 86 I HN 0.043 nan 8.210 nan 0.000 0.453 87 N N 1.633 120.510 118.700 0.295 0.000 2.270 87 N HA -0.067 4.696 4.740 0.038 0.000 0.181 87 N C 1.899 177.502 175.510 0.155 0.000 1.016 87 N CA 1.265 54.463 53.050 0.246 0.000 0.870 87 N CB -0.446 38.202 38.487 0.267 0.000 0.979 87 N HN 0.362 nan 8.380 nan 0.000 0.431 88 G N 2.078 110.954 108.800 0.126 0.000 2.511 88 G HA2 -0.182 3.801 3.960 0.038 0.000 0.216 88 G HA3 -0.182 3.801 3.960 0.038 0.000 0.216 88 G C -0.734 174.206 174.900 0.066 0.000 1.218 88 G CA 0.651 45.803 45.100 0.087 0.000 0.788 88 G HN 0.308 nan 8.290 nan 0.000 0.560 89 P HA -0.069 nan 4.420 nan 0.000 0.216 89 P C 2.042 179.351 177.300 0.016 0.000 1.150 89 P CA 0.768 63.895 63.100 0.046 0.000 0.843 89 P CB -0.105 31.638 31.700 0.072 0.000 0.787 90 L N -1.323 119.924 121.223 0.041 0.000 2.056 90 L HA -0.141 4.222 4.340 0.038 0.000 0.207 90 L C 2.672 179.479 176.870 -0.106 0.000 1.078 90 L CA 1.494 56.329 54.840 -0.008 0.000 0.749 90 L CB -0.494 41.588 42.059 0.039 0.000 0.901 90 L HN -0.104 nan 8.230 nan 0.000 0.433 91 R N -0.239 120.249 120.500 -0.020 0.000 2.081 91 R HA -0.135 4.228 4.340 0.038 0.000 0.235 91 R C 2.408 178.615 176.300 -0.155 0.000 1.131 91 R CA 1.304 57.371 56.100 -0.055 0.000 0.960 91 R CB -0.505 29.853 30.300 0.095 0.000 0.856 91 R HN 0.343 nan 8.270 nan 0.000 0.436 92 A N 1.453 124.226 122.820 -0.078 0.000 1.940 92 A HA -0.144 4.199 4.320 0.038 0.000 0.219 92 A C 1.556 179.070 177.584 -0.117 0.000 1.176 92 A CA 1.417 53.413 52.037 -0.068 0.000 0.631 92 A CB -0.271 18.715 19.000 -0.024 0.000 0.814 92 A HN 0.291 nan 8.150 nan 0.000 0.446 93 N N -0.317 118.291 118.700 -0.154 0.000 2.235 93 N HA 0.068 4.831 4.740 0.038 0.000 0.209 93 N C -0.641 174.705 175.510 -0.273 0.000 1.122 93 N CA 0.198 53.154 53.050 -0.157 0.000 0.845 93 N CB 0.253 38.682 38.487 -0.096 0.000 1.004 93 N HN 0.531 nan 8.380 nan 0.000 0.499 94 Q N -0.361 119.125 119.800 -0.523 0.000 2.435 94 Q HA -0.240 4.123 4.340 0.038 0.000 0.312 94 Q C 0.785 176.350 176.000 -0.725 0.000 1.333 94 Q CA 0.438 55.640 55.803 -1.002 0.000 0.883 94 Q CB -1.829 26.654 28.738 -0.425 0.000 1.170 94 Q HN 0.583 nan 8.270 nan 0.000 0.443 95 G N 0.006 108.479 108.800 -0.545 0.000 2.184 95 G HA2 -0.384 3.599 3.960 0.038 0.000 0.264 95 G HA3 -0.384 3.599 3.960 0.038 0.000 0.264 95 G C 0.021 174.894 174.900 -0.044 0.000 0.975 95 G CA 0.271 45.315 45.100 -0.092 0.000 0.642 95 G HN 0.522 nan 8.290 nan 0.000 0.536 96 N N 1.879 120.530 118.700 -0.081 0.000 2.421 96 N HA 0.222 4.985 4.740 0.038 0.000 0.260 96 N C 1.775 177.271 175.510 -0.024 0.000 1.173 96 N CA 0.489 53.517 53.050 -0.037 0.000 0.960 96 N CB 0.323 38.785 38.487 -0.042 0.000 1.273 96 N HN 0.630 nan 8.380 nan 0.000 0.497 97 E N 2.666 122.865 120.200 -0.003 0.000 2.204 97 E HA -0.232 4.141 4.350 0.038 0.000 0.195 97 E C 0.343 176.947 176.600 0.007 0.000 0.990 97 E CA 1.027 57.433 56.400 0.009 0.000 0.821 97 E CB -0.399 29.316 29.700 0.026 0.000 0.750 97 E HN 0.673 nan 8.360 nan 0.000 0.477 98 N N 0.944 119.645 118.700 0.003 0.000 2.443 98 N HA -0.073 4.690 4.740 0.038 0.000 0.184 98 N C 1.736 177.244 175.510 -0.002 0.000 1.037 98 N CA 0.693 53.744 53.050 0.002 0.000 0.896 98 N CB -0.093 38.394 38.487 0.001 0.000 0.959 98 N HN 0.320 nan 8.380 nan 0.000 0.442 99 G N 0.393 109.188 108.800 -0.009 0.000 2.939 99 G HA2 0.134 4.117 3.960 0.038 0.000 0.210 99 G HA3 0.134 4.117 3.960 0.038 0.000 0.210 99 G C 0.513 175.410 174.900 -0.005 0.000 1.160 99 G CA -0.240 44.854 45.100 -0.011 0.000 0.770 99 G HN 0.059 nan 8.290 nan 0.000 0.543 100 L N 1.150 122.373 121.223 0.001 0.000 2.417 100 L HA 0.284 4.647 4.340 0.038 0.000 0.268 100 L C -1.918 174.959 176.870 0.011 0.000 1.158 100 L CA -1.856 52.991 54.840 0.011 0.000 0.819 100 L CB 0.721 42.794 42.059 0.024 0.000 1.112 100 L HN -0.096 nan 8.230 nan 0.000 0.458 101 P HA -0.018 nan 4.420 nan 0.000 0.266 101 P C 0.170 177.472 177.300 0.004 0.000 1.195 101 P CA -0.007 63.099 63.100 0.010 0.000 0.768 101 P CB 0.779 32.488 31.700 0.015 0.000 0.838 102 A N 3.636 126.455 122.820 -0.002 0.000 1.917 102 A HA -0.251 4.092 4.320 0.038 0.000 0.219 102 A C 1.786 179.358 177.584 -0.019 0.000 1.182 102 A CA 2.206 54.238 52.037 -0.007 0.000 0.633 102 A CB -1.147 17.847 19.000 -0.009 0.000 0.819 102 A HN 0.703 nan 8.150 nan 0.000 0.448 103 D N -0.157 120.224 120.400 -0.031 0.000 2.149 103 D HA -0.122 4.541 4.640 0.038 0.000 0.201 103 D C 1.722 177.973 176.300 -0.082 0.000 0.972 103 D CA 1.020 54.981 54.000 -0.065 0.000 0.835 103 D CB -0.467 40.285 40.800 -0.080 0.000 0.966 103 D HN 0.371 nan 8.370 nan 0.000 0.476 104 I N 0.701 121.249 120.570 -0.036 0.000 2.286 104 I HA -0.121 4.072 4.170 0.038 0.000 0.245 104 I C 2.533 178.665 176.117 0.025 0.000 1.104 104 I CA 0.332 61.632 61.300 0.000 0.000 1.397 104 I CB -1.035 36.998 38.000 0.055 0.000 1.072 104 I HN 0.057 nan 8.210 nan 0.000 0.417 105 L N 1.295 122.530 121.223 0.020 0.000 2.043 105 L HA -0.261 4.102 4.340 0.038 0.000 0.212 105 L C 2.586 179.470 176.870 0.024 0.000 1.075 105 L CA 2.123 56.980 54.840 0.030 0.000 0.752 105 L CB -0.945 41.125 42.059 0.018 0.000 0.891 105 L HN 0.313 nan 8.230 nan 0.000 0.432 106 Q N -0.273 119.524 119.800 -0.005 0.000 2.084 106 Q HA -0.219 4.144 4.340 0.038 0.000 0.202 106 Q C 2.131 178.122 176.000 -0.014 0.000 0.978 106 Q CA 2.046 57.840 55.803 -0.015 0.000 0.844 106 Q CB -0.199 28.516 28.738 -0.039 0.000 0.898 106 Q HN 0.538 nan 8.270 nan 0.000 0.426 107 K N -0.447 119.934 120.400 -0.031 0.000 2.057 107 K HA -0.079 4.264 4.320 0.038 0.000 0.206 107 K C 2.102 178.737 176.600 0.058 0.000 1.050 107 K CA 1.391 57.666 56.287 -0.021 0.000 0.935 107 K CB -0.190 32.268 32.500 -0.071 0.000 0.715 107 K HN 0.074 nan 8.250 nan 0.000 0.439 108 V N 2.170 122.155 119.914 0.119 0.000 2.287 108 V HA -0.301 3.841 4.120 0.038 0.000 0.248 108 V C 2.082 178.274 176.094 0.163 0.000 1.053 108 V CA 1.830 64.257 62.300 0.212 0.000 1.027 108 V CB -0.417 31.526 31.823 0.200 0.000 0.646 108 V HN 0.318 nan 8.190 nan 0.000 0.447 109 K N -0.418 120.037 120.400 0.092 0.000 2.057 109 K HA -0.132 4.211 4.320 0.038 0.000 0.207 109 K C 2.095 178.724 176.600 0.049 0.000 1.049 109 K CA 1.354 57.684 56.287 0.071 0.000 0.931 109 K CB -0.300 32.224 32.500 0.041 0.000 0.714 109 K HN 0.354 nan 8.250 nan 0.000 0.440 110 L N 0.677 121.911 121.223 0.017 0.000 2.056 110 L HA -0.159 4.204 4.340 0.038 0.000 0.207 110 L C 2.283 179.115 176.870 -0.063 0.000 1.078 110 L CA 1.066 55.892 54.840 -0.023 0.000 0.749 110 L CB -0.309 41.729 42.059 -0.036 0.000 0.901 110 L HN 0.157 nan 8.230 nan 0.000 0.433 111 I N -0.327 120.203 120.570 -0.067 0.000 2.179 111 I HA -0.299 3.894 4.170 0.038 0.000 0.242 111 I C 2.076 178.142 176.117 -0.085 0.000 1.088 111 I CA 1.187 62.368 61.300 -0.199 0.000 1.357 111 I CB -0.441 37.344 38.000 -0.357 0.000 1.051 111 I HN 0.249 nan 8.210 nan 0.000 0.409 112 D N 0.601 121.105 120.400 0.174 0.000 2.123 112 D HA -0.218 4.445 4.640 0.038 0.000 0.196 112 D C 2.250 178.669 176.300 0.197 0.000 0.992 112 D CA 1.299 55.494 54.000 0.326 0.000 0.833 112 D CB -0.273 40.670 40.800 0.238 0.000 0.954 112 D HN 0.388 nan 8.370 nan 0.000 0.455 113 Q N 0.067 119.906 119.800 0.066 0.000 2.170 113 Q HA -0.111 4.252 4.340 0.038 0.000 0.203 113 Q C 2.184 178.155 176.000 -0.048 0.000 0.976 113 Q CA 1.450 57.265 55.803 0.020 0.000 0.858 113 Q CB -0.032 28.706 28.738 -0.000 0.000 0.907 113 Q HN 0.297 nan 8.270 nan 0.000 0.433 114 S N -0.221 115.378 115.700 -0.169 0.000 2.419 114 S HA -0.139 4.354 4.470 0.038 0.000 0.233 114 S C 1.462 175.840 174.600 -0.370 0.000 1.016 114 S CA 0.772 58.785 58.200 -0.310 0.000 0.974 114 S CB -0.433 62.500 63.200 -0.446 0.000 0.786 114 S HN 0.307 nan 8.310 nan 0.000 0.492 115 F N 2.336 122.238 119.950 -0.080 0.000 2.546 115 F HA 0.177 4.719 4.527 0.025 0.000 0.298 115 F C 2.620 178.384 175.800 -0.061 0.000 1.120 115 F CA 0.391 58.343 58.000 -0.080 0.000 1.456 115 F CB -0.755 38.227 39.000 -0.029 0.000 1.088 115 F HN 0.187 nan 8.300 nan 0.000 0.572 116 S N -0.186 115.559 115.700 0.074 0.000 2.419 116 S HA -0.163 4.330 4.470 0.038 0.000 0.233 116 S C 1.847 176.450 174.600 0.004 0.000 1.016 116 S CA 1.182 59.407 58.200 0.042 0.000 0.974 116 S CB -0.170 63.045 63.200 0.024 0.000 0.786 116 S HN 0.415 nan 8.310 nan 0.000 0.492 117 K N -0.079 120.285 120.400 -0.061 0.000 2.361 117 K HA 0.273 4.616 4.320 0.038 0.000 0.194 117 K C -0.017 176.482 176.600 -0.169 0.000 1.032 117 K CA 0.366 56.601 56.287 -0.087 0.000 1.048 117 K CB 0.306 32.739 32.500 -0.111 0.000 0.842 117 K HN 0.298 nan 8.250 nan 0.000 0.526 118 M N 2.097 121.562 119.600 -0.225 0.000 2.046 118 M HA 0.299 4.802 4.480 0.038 0.000 0.309 118 M C -1.020 175.286 176.300 0.010 0.000 0.935 118 M CA -0.537 54.541 55.300 -0.369 0.000 0.915 118 M CB 1.382 33.606 32.600 -0.626 0.000 1.474 118 M HN -0.250 nan 8.290 nan 0.000 0.415 119 K N 3.226 123.689 120.400 0.105 0.000 2.422 119 K HA 0.588 4.931 4.320 0.038 0.000 0.251 119 K C -0.670 176.074 176.600 0.240 0.000 0.933 119 K CA -0.743 55.641 56.287 0.161 0.000 0.798 119 K CB 2.348 34.925 32.500 0.129 0.000 1.238 119 K HN 0.595 nan 8.250 nan 0.000 0.428 120 M N 3.750 123.491 119.600 0.234 0.000 2.238 120 M HA 0.081 4.584 4.480 0.038 0.000 0.350 120 M C -1.338 175.111 176.300 0.248 0.000 1.321 120 M CA -1.673 53.801 55.300 0.290 0.000 1.097 120 M CB -0.125 32.595 32.600 0.201 0.000 1.713 120 M HN 0.224 nan 8.290 nan 0.000 0.455 121 P HA -0.011 nan 4.420 nan 0.000 0.245 121 P C -0.316 177.084 177.300 0.168 0.000 1.203 121 P CA 0.798 64.044 63.100 0.243 0.000 0.792 121 P CB 0.536 32.430 31.700 0.323 0.000 0.997 122 Q N -1.599 118.282 119.800 0.135 0.000 2.630 122 Q HA 0.310 4.673 4.340 0.038 0.000 0.295 122 Q C -1.288 174.672 176.000 -0.067 0.000 0.944 122 Q CA -0.972 54.839 55.803 0.013 0.000 0.766 122 Q CB 0.225 28.962 28.738 -0.002 0.000 1.471 122 Q HN -0.282 nan 8.270 nan 0.000 0.416 123 N N 0.999 119.579 118.700 -0.200 0.000 2.447 123 N HA 0.354 5.117 4.740 0.038 0.000 0.263 123 N C -0.770 174.625 175.510 -0.192 0.000 1.226 123 N CA 0.355 53.188 53.050 -0.362 0.000 0.906 123 N CB 0.550 38.456 38.487 -0.968 0.000 1.060 123 N HN 0.604 nan 8.380 nan 0.000 0.468 124 I N 1.588 122.177 120.570 0.031 0.000 2.894 124 I HA 0.433 4.626 4.170 0.038 0.000 0.302 124 I C -1.171 174.981 176.117 0.058 0.000 1.188 124 I CA -0.891 60.388 61.300 -0.035 0.000 1.014 124 I CB 1.992 39.888 38.000 -0.174 0.000 1.242 124 I HN 0.301 nan 8.210 nan 0.000 0.430 125 I N 6.735 127.263 120.570 -0.070 0.000 2.359 125 I HA 0.423 4.615 4.170 0.038 0.000 0.294 125 I C -0.855 175.106 176.117 -0.260 0.000 0.987 125 I CA -0.514 60.667 61.300 -0.198 0.000 1.225 125 I CB 1.460 39.316 38.000 -0.240 0.000 1.366 125 I HN 0.362 nan 8.210 nan 0.000 0.466 126 L N 5.713 126.740 121.223 -0.326 0.000 2.309 126 L HA 0.630 4.993 4.340 0.038 0.000 0.261 126 L C -1.228 175.410 176.870 -0.387 0.000 1.021 126 L CA -0.721 54.012 54.840 -0.178 0.000 0.823 126 L CB 1.998 44.071 42.059 0.024 0.000 1.366 126 L HN 0.325 nan 8.230 nan 0.000 0.423 127 F N 0.060 120.145 119.950 0.224 0.000 2.563 127 F HA 0.718 5.269 4.527 0.040 0.000 0.316 127 F C -0.150 175.675 175.800 0.043 0.000 1.076 127 F CA -0.648 57.447 58.000 0.158 0.000 0.921 127 F CB 2.156 41.320 39.000 0.273 0.000 1.209 127 F HN 0.286 nan 8.300 nan 0.000 0.462 128 R N 0.531 120.964 120.500 -0.112 0.000 2.604 128 R HA 0.712 5.075 4.340 0.038 0.000 0.281 128 R C -0.943 174.796 176.300 -0.934 0.000 1.020 128 R CA -0.723 55.039 56.100 -0.563 0.000 0.899 128 R CB 2.009 32.231 30.300 -0.129 0.000 1.205 128 R HN 0.893 nan 8.270 nan 0.000 0.450 129 G N 1.900 109.848 108.800 -1.419 0.000 2.389 129 G HA2 0.431 4.414 3.960 0.038 0.000 0.328 129 G HA3 0.431 4.414 3.960 0.038 0.000 0.328 129 G C -1.125 173.563 174.900 -0.353 0.000 1.133 129 G CA -0.266 44.419 45.100 -0.692 0.000 0.891 129 G HN 0.592 nan 8.290 nan 0.000 0.485 130 D N -0.108 120.147 120.400 -0.241 0.000 2.570 130 D HA 0.288 4.951 4.640 0.038 0.000 0.244 130 D C -0.941 175.326 176.300 -0.055 0.000 1.178 130 D CA -0.410 53.496 54.000 -0.156 0.000 0.881 130 D CB 2.819 43.449 40.800 -0.282 0.000 1.453 130 D HN 0.245 nan 8.370 nan 0.000 0.447 131 D N 0.066 120.474 120.400 0.014 0.000 2.388 131 D HA 0.231 4.894 4.640 0.038 0.000 0.254 131 D C -1.535 174.822 176.300 0.095 0.000 1.111 131 D CA -1.493 52.535 54.000 0.047 0.000 0.993 131 D CB 1.003 41.835 40.800 0.053 0.000 1.118 131 D HN -0.071 nan 8.370 nan 0.000 0.502 132 P HA -0.105 nan 4.420 nan 0.000 0.221 132 P C 0.896 178.290 177.300 0.158 0.000 1.145 132 P CA 1.271 64.447 63.100 0.126 0.000 0.795 132 P CB 0.159 31.921 31.700 0.103 0.000 0.775 133 A N -1.115 121.788 122.820 0.139 0.000 2.024 133 A HA -0.247 4.096 4.320 0.038 0.000 0.220 133 A C 2.131 179.807 177.584 0.154 0.000 1.164 133 A CA 1.322 53.439 52.037 0.133 0.000 0.643 133 A CB -1.886 17.179 19.000 0.109 0.000 0.806 133 A HN 0.224 nan 8.150 nan 0.000 0.451 134 Y N 0.520 120.855 120.300 0.058 0.000 2.256 134 Y HA -0.159 4.413 4.550 0.037 0.000 0.288 134 Y C 1.644 177.574 175.900 0.050 0.000 1.155 134 Y CA 1.829 59.950 58.100 0.036 0.000 1.203 134 Y CB -0.217 38.233 38.460 -0.017 0.000 0.980 134 Y HN 0.246 nan 8.280 nan 0.000 0.530 135 L N -0.011 121.226 121.223 0.024 0.000 2.492 135 L HA 0.213 4.575 4.340 0.038 0.000 0.223 135 L C 1.125 178.207 176.870 0.353 0.000 1.132 135 L CA 0.407 55.317 54.840 0.117 0.000 0.850 135 L CB -0.902 41.318 42.059 0.268 0.000 0.966 135 L HN 0.455 nan 8.230 nan 0.000 0.454 136 G N -0.233 108.685 108.800 0.197 0.000 2.612 136 G HA2 -0.140 3.843 3.960 0.038 0.000 0.686 136 G HA3 -0.140 3.843 3.960 0.038 0.000 0.686 136 G C -2.465 172.504 174.900 0.116 0.000 1.274 136 G CA -0.416 44.778 45.100 0.156 0.000 0.849 136 G HN -0.121 nan 8.290 nan 0.000 0.595 137 P HA -0.011 nan 4.420 nan 0.000 0.223 137 P C 1.442 178.712 177.300 -0.050 0.000 1.151 137 P CA 1.745 64.849 63.100 0.007 0.000 0.787 137 P CB 0.084 31.779 31.700 -0.008 0.000 0.788 138 E N -0.994 119.102 120.200 -0.172 0.000 2.481 138 E HA -0.056 4.317 4.350 0.038 0.000 0.195 138 E C 0.814 177.173 176.600 -0.402 0.000 1.047 138 E CA 0.737 56.927 56.400 -0.351 0.000 0.867 138 E CB -0.553 28.819 29.700 -0.547 0.000 0.858 138 E HN 0.224 nan 8.360 nan 0.000 0.513 139 F N 0.963 120.941 119.950 0.047 0.000 2.747 139 F HA 0.261 4.811 4.527 0.038 0.000 0.305 139 F C 2.291 178.133 175.800 0.070 0.000 1.065 139 F CA -0.303 57.737 58.000 0.067 0.000 1.230 139 F CB -0.120 38.943 39.000 0.105 0.000 1.027 139 F HN -0.143 nan 8.300 nan 0.000 0.607 140 Q N 0.512 120.454 119.800 0.237 0.000 2.142 140 Q HA -0.246 4.117 4.340 0.038 0.000 0.213 140 Q C 0.610 176.686 176.000 0.127 0.000 1.004 140 Q CA 2.082 57.982 55.803 0.161 0.000 0.883 140 Q CB -0.241 28.564 28.738 0.112 0.000 0.939 140 Q HN 0.326 nan 8.270 nan 0.000 0.413 141 D N -1.275 119.190 120.400 0.107 0.000 2.369 141 D HA 0.039 4.702 4.640 0.038 0.000 0.211 141 D C 0.846 177.198 176.300 0.086 0.000 1.077 141 D CA 0.401 54.449 54.000 0.080 0.000 0.842 141 D CB 0.420 41.253 40.800 0.054 0.000 0.947 141 D HN 0.313 nan 8.370 nan 0.000 0.509 142 K N -0.254 120.220 120.400 0.124 0.000 2.425 142 K HA 0.136 4.479 4.320 0.038 0.000 0.201 142 K C 1.498 178.180 176.600 0.137 0.000 1.128 142 K CA -0.306 56.056 56.287 0.125 0.000 1.000 142 K CB 0.968 33.555 32.500 0.146 0.000 0.961 142 K HN -0.104 nan 8.250 nan 0.000 0.555 143 I N 1.868 122.531 120.570 0.156 0.000 2.493 143 I HA -0.041 4.152 4.170 0.038 0.000 0.254 143 I C 0.380 176.542 176.117 0.075 0.000 1.160 143 I CA 0.931 62.307 61.300 0.127 0.000 1.445 143 I CB 0.091 38.167 38.000 0.127 0.000 1.086 143 I HN 0.017 nan 8.210 nan 0.000 0.433 144 L N 1.607 122.868 121.223 0.063 0.000 2.282 144 L HA 0.300 4.663 4.340 0.038 0.000 0.288 144 L C 0.200 177.090 176.870 0.034 0.000 1.033 144 L CA -0.667 54.194 54.840 0.035 0.000 0.807 144 L CB 0.662 42.739 42.059 0.031 0.000 1.209 144 L HN 0.077 nan 8.230 nan 0.000 0.423 145 N N 1.663 120.375 118.700 0.021 0.000 2.326 145 N HA -0.012 4.751 4.740 0.038 0.000 0.239 145 N C 0.813 176.332 175.510 0.016 0.000 1.301 145 N CA -0.283 52.778 53.050 0.019 0.000 0.909 145 N CB 0.695 39.189 38.487 0.011 0.000 1.156 145 N HN 0.397 nan 8.380 nan 0.000 0.462 146 K N 1.052 121.461 120.400 0.015 0.000 2.152 146 K HA -0.150 4.192 4.320 0.038 0.000 0.206 146 K C 0.489 177.093 176.600 0.008 0.000 1.048 146 K CA 1.425 57.719 56.287 0.012 0.000 0.933 146 K CB -0.508 31.998 32.500 0.011 0.000 0.721 146 K HN 0.645 nan 8.250 nan 0.000 0.447 147 D N -1.973 118.429 120.400 0.004 0.000 2.319 147 D HA 0.115 4.778 4.640 0.038 0.000 0.230 147 D C 1.001 177.299 176.300 -0.004 0.000 1.094 147 D CA 0.678 54.678 54.000 -0.000 0.000 0.856 147 D CB -0.180 40.619 40.800 -0.002 0.000 0.915 147 D HN 0.266 nan 8.370 nan 0.000 0.517 148 G N 0.099 108.898 108.800 -0.002 0.000 2.199 148 G HA2 -0.287 3.696 3.960 0.038 0.000 0.254 148 G HA3 -0.287 3.696 3.960 0.038 0.000 0.254 148 G C 0.548 175.439 174.900 -0.015 0.000 0.982 148 G CA 0.510 45.606 45.100 -0.006 0.000 0.632 148 G HN 0.792 nan 8.290 nan 0.000 0.529 149 T N -0.218 114.325 114.554 -0.018 0.000 2.882 149 T HA 0.652 5.025 4.350 0.038 0.000 0.287 149 T C 0.659 175.338 174.700 -0.035 0.000 1.014 149 T CA -0.742 61.339 62.100 -0.032 0.000 1.049 149 T CB 1.613 70.463 68.868 -0.031 0.000 1.001 149 T HN 0.358 nan 8.240 nan 0.000 0.525 150 I N 3.015 123.545 120.570 -0.067 0.000 2.471 150 I HA 0.135 4.328 4.170 0.038 0.000 0.286 150 I C 0.965 177.056 176.117 -0.044 0.000 1.079 150 I CA -0.578 60.675 61.300 -0.078 0.000 1.398 150 I CB -0.048 37.837 38.000 -0.193 0.000 1.403 150 I HN 0.782 nan 8.210 nan 0.000 0.530 151 N N 6.716 125.420 118.700 0.007 0.000 2.416 151 N HA 0.001 4.764 4.740 0.038 0.000 0.265 151 N C 0.931 176.484 175.510 0.071 0.000 1.195 151 N CA 0.178 53.251 53.050 0.039 0.000 0.943 151 N CB 0.726 39.251 38.487 0.064 0.000 1.115 151 N HN 0.463 nan 8.380 nan 0.000 0.481 152 K N 1.844 122.278 120.400 0.056 0.000 2.097 152 K HA -0.094 4.249 4.320 0.038 0.000 0.206 152 K C 1.454 178.139 176.600 0.142 0.000 1.049 152 K CA 1.476 57.822 56.287 0.099 0.000 0.933 152 K CB 0.109 32.645 32.500 0.059 0.000 0.717 152 K HN 0.506 nan 8.250 nan 0.000 0.442 153 T N 0.937 115.549 114.554 0.097 0.000 2.812 153 T HA -0.074 4.299 4.350 0.038 0.000 0.264 153 T C 2.043 176.802 174.700 0.098 0.000 1.042 153 T CA 1.026 63.177 62.100 0.085 0.000 1.140 153 T CB -0.107 68.799 68.868 0.063 0.000 0.870 153 T HN -0.054 nan 8.240 nan 0.000 0.445 154 V N 1.184 121.169 119.914 0.119 0.000 2.515 154 V HA -0.070 4.073 4.120 0.038 0.000 0.250 154 V C 1.994 178.141 176.094 0.088 0.000 1.058 154 V CA 1.137 63.519 62.300 0.137 0.000 1.064 154 V CB -0.794 31.131 31.823 0.170 0.000 0.675 154 V HN 0.396 nan 8.190 nan 0.000 0.461 155 F N 1.430 121.352 119.950 -0.046 0.000 2.216 155 F HA -0.131 4.419 4.527 0.038 0.000 0.300 155 F C 2.353 178.106 175.800 -0.079 0.000 1.085 155 F CA 1.489 59.435 58.000 -0.091 0.000 1.326 155 F CB -0.144 38.822 39.000 -0.056 0.000 1.027 155 F HN 0.157 nan 8.300 nan 0.000 0.497 156 E N 0.100 120.248 120.200 -0.087 0.000 2.110 156 E HA -0.223 4.150 4.350 0.038 0.000 0.193 156 E C 2.086 178.582 176.600 -0.175 0.000 0.988 156 E CA 1.238 57.541 56.400 -0.162 0.000 0.804 156 E CB -0.360 29.319 29.700 -0.035 0.000 0.745 156 E HN 0.535 nan 8.360 nan 0.000 0.458 157 Q N 0.016 119.763 119.800 -0.089 0.000 2.172 157 Q HA -0.050 4.313 4.340 0.038 0.000 0.200 157 Q C 2.303 178.224 176.000 -0.132 0.000 0.964 157 Q CA 0.640 56.439 55.803 -0.006 0.000 0.855 157 Q CB -0.079 28.791 28.738 0.219 0.000 0.918 157 Q HN 0.058 nan 8.270 nan 0.000 0.444 158 V N 0.918 120.555 119.914 -0.461 0.000 2.295 158 V HA -0.290 3.853 4.120 0.038 0.000 0.246 158 V C 1.969 177.867 176.094 -0.327 0.000 1.049 158 V CA 1.797 63.722 62.300 -0.624 0.000 1.024 158 V CB -0.422 31.030 31.823 -0.617 0.000 0.648 158 V HN 0.326 nan 8.190 nan 0.000 0.447 159 K N 0.173 120.285 120.400 -0.479 0.000 2.063 159 K HA -0.195 4.148 4.320 0.038 0.000 0.208 159 K C 2.292 178.775 176.600 -0.196 0.000 1.048 159 K CA 1.580 57.653 56.287 -0.357 0.000 0.928 159 K CB -0.447 31.774 32.500 -0.465 0.000 0.713 159 K HN 0.488 nan 8.250 nan 0.000 0.442 160 A N 1.683 124.395 122.820 -0.178 0.000 1.933 160 A HA -0.220 4.123 4.320 0.038 0.000 0.218 160 A C 2.042 179.541 177.584 -0.141 0.000 1.175 160 A CA 1.739 53.703 52.037 -0.122 0.000 0.628 160 A CB -0.330 18.620 19.000 -0.084 0.000 0.814 160 A HN 0.253 nan 8.150 nan 0.000 0.444 161 K N -2.290 117.985 120.400 -0.208 0.000 2.103 161 K HA -0.030 4.313 4.320 0.038 0.000 0.204 161 K C 1.012 177.337 176.600 -0.458 0.000 1.052 161 K CA 1.482 57.534 56.287 -0.392 0.000 0.945 161 K CB -0.123 32.029 32.500 -0.580 0.000 0.722 161 K HN 0.404 nan 8.250 nan 0.000 0.443 162 F N -0.095 119.800 119.950 -0.092 0.000 2.711 162 F HA 0.221 4.771 4.527 0.038 0.000 0.296 162 F C 0.241 175.959 175.800 -0.137 0.000 1.096 162 F CA -0.740 57.199 58.000 -0.102 0.000 1.280 162 F CB 0.076 39.021 39.000 -0.092 0.000 1.060 162 F HN -0.095 nan 8.300 nan 0.000 0.608 163 L N 2.150 123.386 121.223 0.020 0.000 2.410 163 L HA 0.174 4.537 4.340 0.038 0.000 0.273 163 L C 0.766 177.571 176.870 -0.107 0.000 1.152 163 L CA -0.173 54.628 54.840 -0.065 0.000 0.855 163 L CB -0.029 41.979 42.059 -0.086 0.000 1.129 163 L HN 0.311 nan 8.230 nan 0.000 0.463 164 K N 2.312 122.571 120.400 -0.234 0.000 3.069 164 K HA -0.199 4.144 4.320 0.038 0.000 0.267 164 K C -0.621 175.891 176.600 -0.148 0.000 1.082 164 K CA 0.771 56.891 56.287 -0.278 0.000 0.782 164 K CB -1.157 31.359 32.500 0.027 0.000 1.230 164 K HN 0.604 nan 8.250 nan 0.000 0.488 165 K N 0.380 120.654 120.400 -0.210 0.000 2.433 165 K HA 0.357 4.699 4.320 0.038 0.000 0.252 165 K C -0.535 176.058 176.600 -0.012 0.000 1.015 165 K CA -0.992 55.288 56.287 -0.012 0.000 0.860 165 K CB 1.522 34.027 32.500 0.008 0.000 1.359 165 K HN -0.092 nan 8.250 nan 0.000 0.452 166 D N 1.138 121.589 120.400 0.085 0.000 2.294 166 D HA 0.352 5.015 4.640 0.038 0.000 0.250 166 D C -0.316 175.932 176.300 -0.085 0.000 1.058 166 D CA -0.197 53.832 54.000 0.048 0.000 0.950 166 D CB 1.553 42.396 40.800 0.072 0.000 1.158 166 D HN 0.276 nan 8.370 nan 0.000 0.453 167 R N -0.408 119.905 120.500 -0.312 0.000 2.698 167 R HA 0.526 4.889 4.340 0.038 0.000 0.275 167 R C -1.468 174.494 176.300 -0.562 0.000 1.001 167 R CA -0.483 55.382 56.100 -0.392 0.000 0.896 167 R CB 1.691 31.728 30.300 -0.440 0.000 1.218 167 R HN 0.330 nan 8.270 nan 0.000 0.462 168 T N 2.244 116.589 114.554 -0.349 0.000 2.886 168 T HA 0.372 4.745 4.350 0.038 0.000 0.292 168 T C -1.225 173.319 174.700 -0.260 0.000 1.012 168 T CA -0.757 61.172 62.100 -0.286 0.000 0.982 168 T CB 1.686 70.422 68.868 -0.221 0.000 1.018 168 T HN 0.518 nan 8.240 nan 0.000 0.451 169 E N 0.850 120.961 120.200 -0.147 0.000 2.221 169 E HA 0.331 4.704 4.350 0.038 0.000 0.268 169 E C -0.203 176.310 176.600 -0.144 0.000 0.933 169 E CA -0.752 55.584 56.400 -0.107 0.000 0.809 169 E CB 1.470 31.237 29.700 0.112 0.000 1.190 169 E HN 0.585 nan 8.360 nan 0.000 0.406 170 Y N 0.486 120.791 120.300 0.010 0.000 2.395 170 Y HA 0.081 4.654 4.550 0.037 0.000 0.293 170 Y C 1.415 177.267 175.900 -0.080 0.000 1.123 170 Y CA 0.668 58.749 58.100 -0.032 0.000 1.227 170 Y CB 0.021 38.476 38.460 -0.009 0.000 1.012 170 Y HN 0.529 nan 8.280 nan 0.000 0.552 171 G N -1.650 107.228 108.800 0.129 0.000 2.504 171 G HA2 0.259 4.242 3.960 0.038 0.000 0.288 171 G HA3 0.259 4.242 3.960 0.038 0.000 0.288 171 G C -1.154 173.735 174.900 -0.019 0.000 1.182 171 G CA -0.505 44.641 45.100 0.075 0.000 0.894 171 G HN 0.023 nan 8.290 nan 0.000 0.521 172 Y N -0.867 119.531 120.300 0.163 0.000 2.426 172 Y HA 0.253 4.825 4.550 0.036 0.000 0.344 172 Y C 1.031 176.999 175.900 0.113 0.000 1.256 172 Y CA 0.314 58.459 58.100 0.076 0.000 1.451 172 Y CB 0.610 39.035 38.460 -0.060 0.000 1.342 172 Y HN 0.161 nan 8.280 nan 0.000 0.600 173 I N 1.663 122.349 120.570 0.194 0.000 2.330 173 I HA 0.206 4.399 4.170 0.038 0.000 0.289 173 I C -0.428 175.757 176.117 0.114 0.000 1.001 173 I CA -0.330 61.029 61.300 0.099 0.000 1.193 173 I CB 1.023 38.955 38.000 -0.114 0.000 1.345 173 I HN 0.453 nan 8.210 nan 0.000 0.461 174 S N 4.390 120.205 115.700 0.192 0.000 2.452 174 S HA 0.513 5.006 4.470 0.038 0.000 0.284 174 S C 0.208 174.895 174.600 0.144 0.000 1.171 174 S CA -0.622 57.706 58.200 0.214 0.000 1.064 174 S CB 1.055 64.434 63.200 0.299 0.000 0.967 174 S HN 0.777 nan 8.310 nan 0.000 0.484 175 T N -0.105 114.543 114.554 0.157 0.000 2.888 175 T HA 0.757 5.130 4.350 0.038 0.000 0.288 175 T C -0.307 174.582 174.700 0.315 0.000 1.063 175 T CA -0.835 61.386 62.100 0.203 0.000 1.010 175 T CB 1.768 70.711 68.868 0.127 0.000 1.214 175 T HN 0.374 nan 8.240 nan 0.000 0.533 176 S N -0.722 115.244 115.700 0.443 0.000 2.566 176 S HA 0.517 5.010 4.470 0.038 0.000 0.298 176 S C 1.007 175.873 174.600 0.444 0.000 1.083 176 S CA -1.011 57.442 58.200 0.421 0.000 0.978 176 S CB 0.926 64.366 63.200 0.399 0.000 1.073 176 S HN 0.711 nan 8.310 nan 0.000 0.491 177 L N 2.080 123.540 121.223 0.395 0.000 2.353 177 L HA 0.071 4.434 4.340 0.038 0.000 0.220 177 L C 0.634 177.791 176.870 0.477 0.000 1.133 177 L CA 1.012 56.098 54.840 0.409 0.000 0.798 177 L CB -0.197 42.064 42.059 0.337 0.000 0.922 177 L HN 0.507 nan 8.230 nan 0.000 0.445 178 M N -2.202 117.623 119.600 0.374 0.000 2.602 178 M HA 0.162 4.665 4.480 0.038 0.000 0.312 178 M C 0.906 177.190 176.300 -0.027 0.000 1.181 178 M CA -0.264 55.151 55.300 0.191 0.000 0.910 178 M CB 2.264 34.902 32.600 0.063 0.000 1.723 178 M HN -0.140 nan 8.290 nan 0.000 0.459 179 S N -0.127 115.276 115.700 -0.495 0.000 2.503 179 S HA 0.142 4.635 4.470 0.038 0.000 0.215 179 S C 1.631 176.022 174.600 -0.349 0.000 1.003 179 S CA 0.322 58.127 58.200 -0.659 0.000 0.910 179 S CB -0.181 62.147 63.200 -1.453 0.000 0.790 179 S HN 0.784 nan 8.310 nan 0.000 0.514 180 A N 3.342 125.981 122.820 -0.302 0.000 1.927 180 A HA -0.230 4.113 4.320 0.038 0.000 0.220 180 A C 2.403 179.833 177.584 -0.257 0.000 1.185 180 A CA 1.884 53.785 52.037 -0.226 0.000 0.639 180 A CB -0.874 18.027 19.000 -0.166 0.000 0.820 180 A HN 0.771 nan 8.150 nan 0.000 0.451 181 Q N -1.701 117.843 119.800 -0.427 0.000 2.437 181 Q HA -0.068 4.295 4.340 0.038 0.000 0.210 181 Q C 0.527 176.247 176.000 -0.467 0.000 0.972 181 Q CA 1.008 56.516 55.803 -0.492 0.000 0.903 181 Q CB -0.390 27.962 28.738 -0.643 0.000 0.967 181 Q HN 0.635 nan 8.270 nan 0.000 0.486 182 F N 0.567 120.472 119.950 -0.076 0.000 2.639 182 F HA 0.414 4.963 4.527 0.037 0.000 0.302 182 F C 1.976 177.730 175.800 -0.076 0.000 1.097 182 F CA -0.391 57.570 58.000 -0.065 0.000 1.294 182 F CB 0.038 39.007 39.000 -0.052 0.000 1.027 182 F HN 0.099 nan 8.300 nan 0.000 0.550 183 G N 0.293 109.106 108.800 0.022 0.000 2.462 183 G HA2 -0.142 3.841 3.960 0.038 0.000 0.220 183 G HA3 -0.142 3.841 3.960 0.038 0.000 0.220 183 G C 1.796 176.694 174.900 -0.002 0.000 1.121 183 G CA 0.920 46.013 45.100 -0.011 0.000 0.758 183 G HN 0.497 nan 8.290 nan 0.000 0.559 184 G N -0.431 108.375 108.800 0.009 0.000 3.502 184 G HA2 0.278 4.261 3.960 0.038 0.000 0.267 184 G HA3 0.278 4.261 3.960 0.038 0.000 0.267 184 G C 0.544 175.453 174.900 0.015 0.000 1.090 184 G CA -0.549 44.553 45.100 0.003 0.000 0.795 184 G HN 0.061 nan 8.290 nan 0.000 0.535 185 R N 0.351 120.873 120.500 0.036 0.000 2.490 185 R HA 0.277 4.640 4.340 0.038 0.000 0.278 185 R C -1.804 174.492 176.300 -0.007 0.000 1.069 185 R CA -2.375 53.740 56.100 0.025 0.000 1.080 185 R CB 1.187 31.512 30.300 0.041 0.000 1.030 185 R HN -0.077 nan 8.270 nan 0.000 0.491 186 P HA 0.070 nan 4.420 nan 0.000 0.221 186 P C -0.036 177.238 177.300 -0.044 0.000 1.150 186 P CA 1.152 64.238 63.100 -0.023 0.000 0.800 186 P CB 0.399 32.097 31.700 -0.004 0.000 0.787 187 I N -1.023 119.508 120.570 -0.064 0.000 2.498 187 I HA 0.272 4.465 4.170 0.038 0.000 0.290 187 I C -0.902 175.114 176.117 -0.167 0.000 1.032 187 I CA -1.045 60.188 61.300 -0.111 0.000 1.073 187 I CB 2.996 40.922 38.000 -0.125 0.000 1.251 187 I HN -0.448 nan 8.210 nan 0.000 0.426 188 V N 4.344 124.161 119.914 -0.161 0.000 2.531 188 V HA 0.457 4.600 4.120 0.038 0.000 0.301 188 V C -0.162 175.800 176.094 -0.219 0.000 1.034 188 V CA -0.431 61.767 62.300 -0.170 0.000 0.865 188 V CB 2.125 33.919 31.823 -0.049 0.000 0.995 188 V HN 0.728 nan 8.190 nan 0.000 0.424 189 T N 4.819 119.178 114.554 -0.326 0.000 2.794 189 T HA 0.385 4.758 4.350 0.038 0.000 0.280 189 T C -0.322 174.128 174.700 -0.416 0.000 0.987 189 T CA -0.542 61.262 62.100 -0.494 0.000 0.993 189 T CB 1.193 69.556 68.868 -0.841 0.000 0.939 189 T HN 0.662 nan 8.240 nan 0.000 0.449 190 K N 3.680 123.823 120.400 -0.427 0.000 2.263 190 K HA 0.392 4.735 4.320 0.038 0.000 0.272 190 K C -1.369 174.880 176.600 -0.585 0.000 1.033 190 K CA -0.530 55.474 56.287 -0.472 0.000 0.884 190 K CB 0.413 32.743 32.500 -0.283 0.000 1.107 190 K HN 0.377 nan 8.250 nan 0.000 0.460 191 F N 3.435 123.122 119.950 -0.438 0.000 2.410 191 F HA 0.319 4.871 4.527 0.042 0.000 0.349 191 F C 0.312 175.888 175.800 -0.374 0.000 1.117 191 F CA -0.459 57.320 58.000 -0.368 0.000 1.104 191 F CB 1.466 40.276 39.000 -0.315 0.000 1.122 191 F HN 0.278 nan 8.300 nan 0.000 0.483 192 K N 3.642 123.902 120.400 -0.234 0.000 2.264 192 K HA 0.542 4.885 4.320 0.038 0.000 0.277 192 K C -1.148 175.365 176.600 -0.146 0.000 1.067 192 K CA -0.509 55.529 56.287 -0.414 0.000 0.900 192 K CB 1.532 33.442 32.500 -0.983 0.000 1.124 192 K HN 0.312 nan 8.250 nan 0.000 0.469 193 V N 2.821 122.804 119.914 0.114 0.000 2.448 193 V HA 0.201 4.344 4.120 0.038 0.000 0.295 193 V C 0.382 176.608 176.094 0.220 0.000 1.025 193 V CA -0.941 61.419 62.300 0.099 0.000 0.859 193 V CB 1.566 33.408 31.823 0.032 0.000 0.988 193 V HN 0.864 nan 8.190 nan 0.000 0.431 194 T N 1.352 115.993 114.554 0.145 0.000 2.910 194 T HA 0.256 4.629 4.350 0.038 0.000 0.293 194 T C 0.254 174.984 174.700 0.050 0.000 1.015 194 T CA -0.539 61.616 62.100 0.091 0.000 1.094 194 T CB 0.432 69.409 68.868 0.182 0.000 0.968 194 T HN 0.689 nan 8.240 nan 0.000 0.521 195 N N 1.065 119.760 118.700 -0.008 0.000 2.138 195 N HA 0.209 4.972 4.740 0.038 0.000 0.271 195 N C 1.497 177.047 175.510 0.067 0.000 1.272 195 N CA 1.900 54.969 53.050 0.030 0.000 0.819 195 N CB -0.512 37.972 38.487 -0.005 0.000 1.052 195 N HN 1.234 nan 8.380 nan 0.000 0.479 196 G N 1.174 110.027 108.800 0.089 0.000 2.213 196 G HA2 -0.248 3.735 3.960 0.038 0.000 0.236 196 G HA3 -0.248 3.735 3.960 0.038 0.000 0.236 196 G C 0.097 175.050 174.900 0.089 0.000 0.991 196 G CA 0.215 45.367 45.100 0.087 0.000 0.629 196 G HN 0.736 nan 8.290 nan 0.000 0.517 197 S N 1.200 116.954 115.700 0.091 0.000 2.576 197 S HA 0.441 4.934 4.470 0.038 0.000 0.276 197 S C 0.630 175.273 174.600 0.072 0.000 1.339 197 S CA -0.167 58.076 58.200 0.072 0.000 1.039 197 S CB 0.929 64.163 63.200 0.057 0.000 0.902 197 S HN 0.448 nan 8.310 nan 0.000 0.516 198 K N 1.437 121.855 120.400 0.031 0.000 2.401 198 K HA 0.490 4.833 4.320 0.038 0.000 0.278 198 K C 0.397 177.019 176.600 0.036 0.000 1.018 198 K CA 0.002 56.309 56.287 0.034 0.000 0.981 198 K CB 0.510 32.964 32.500 -0.077 0.000 0.933 198 K HN 0.799 nan 8.250 nan 0.000 0.477 199 G N 0.305 109.232 108.800 0.210 0.000 2.322 199 G HA2 0.403 4.385 3.960 0.038 0.000 0.289 199 G HA3 0.403 4.385 3.960 0.038 0.000 0.289 199 G C -1.239 173.838 174.900 0.294 0.000 1.687 199 G CA -0.626 44.635 45.100 0.268 0.000 0.944 199 G HN 0.748 nan 8.290 nan 0.000 0.718 200 G N -0.759 108.224 108.800 0.306 0.000 2.706 200 G HA2 0.636 4.619 3.960 0.038 0.000 0.297 200 G HA3 0.636 4.619 3.960 0.038 0.000 0.297 200 G C -1.483 173.686 174.900 0.448 0.000 1.403 200 G CA -0.788 44.485 45.100 0.288 0.000 0.954 200 G HN 1.247 nan 8.290 nan 0.000 0.500 201 Y N 2.721 123.311 120.300 0.484 0.000 2.480 201 Y HA 0.408 4.979 4.550 0.035 0.000 0.341 201 Y C 1.308 177.409 175.900 0.334 0.000 1.031 201 Y CA -0.493 57.827 58.100 0.367 0.000 1.295 201 Y CB 0.741 39.332 38.460 0.218 0.000 1.162 201 Y HN 0.486 nan 8.280 nan 0.000 0.523 202 I N 0.908 121.394 120.570 -0.141 0.000 4.009 202 I HA 0.264 4.456 4.170 0.038 0.000 0.331 202 I C 1.095 177.011 176.117 -0.335 0.000 1.462 202 I CA -0.052 61.181 61.300 -0.112 0.000 1.117 202 I CB 0.347 38.351 38.000 0.007 0.000 1.091 202 I HN 0.494 nan 8.210 nan 0.000 0.410 203 D N 3.288 123.255 120.400 -0.721 0.000 2.149 203 D HA -0.145 4.518 4.640 0.038 0.000 0.194 203 D C -0.501 175.580 176.300 -0.364 0.000 1.001 203 D CA 2.123 55.808 54.000 -0.525 0.000 0.849 203 D CB -0.593 39.813 40.800 -0.656 0.000 0.939 203 D HN 0.283 nan 8.370 nan 0.000 0.449 204 P HA -0.035 nan 4.420 nan 0.000 0.225 204 P C 0.943 178.061 177.300 -0.304 0.000 1.148 204 P CA 1.008 63.835 63.100 -0.456 0.000 0.779 204 P CB -0.211 30.920 31.700 -0.948 0.000 0.780 205 I N -6.379 114.051 120.570 -0.232 0.000 4.081 205 I HA 0.291 4.484 4.170 0.038 0.000 0.333 205 I C 0.503 176.595 176.117 -0.043 0.000 1.413 205 I CA -0.380 60.872 61.300 -0.081 0.000 1.110 205 I CB 0.179 38.191 38.000 0.019 0.000 1.082 205 I HN -0.259 nan 8.210 nan 0.000 0.402 206 S N 0.474 116.134 115.700 -0.066 0.000 2.576 206 S HA 0.111 4.604 4.470 0.038 0.000 0.276 206 S C 0.809 175.387 174.600 -0.036 0.000 1.339 206 S CA -0.196 58.003 58.200 -0.002 0.000 1.039 206 S CB 0.563 63.778 63.200 0.023 0.000 0.902 206 S HN 0.423 nan 8.310 nan 0.000 0.516 207 Y N 3.470 123.652 120.300 -0.197 0.000 2.403 207 Y HA 0.125 4.697 4.550 0.037 0.000 0.291 207 Y C -0.072 175.479 175.900 -0.582 0.000 1.143 207 Y CA 1.255 59.089 58.100 -0.442 0.000 1.257 207 Y CB 0.098 38.155 38.460 -0.671 0.000 0.984 207 Y HN 0.631 nan 8.280 nan 0.000 0.550 208 F N 2.496 122.474 119.950 0.047 0.000 2.449 208 F HA 0.370 4.920 4.527 0.037 0.000 0.344 208 F C -2.322 173.452 175.800 -0.043 0.000 1.180 208 F CA -3.379 54.616 58.000 -0.008 0.000 1.209 208 F CB 0.148 39.183 39.000 0.059 0.000 1.440 208 F HN -0.128 nan 8.300 nan 0.000 0.526 209 P HA 0.237 nan 4.420 nan 0.000 0.268 209 P C 0.867 178.179 177.300 0.021 0.000 1.205 209 P CA 0.728 63.824 63.100 -0.007 0.000 0.771 209 P CB 1.451 33.116 31.700 -0.059 0.000 0.858 210 G N 2.411 111.217 108.800 0.010 0.000 2.195 210 G HA2 -0.252 3.731 3.960 0.038 0.000 0.224 210 G HA3 -0.252 3.731 3.960 0.038 0.000 0.224 210 G C 0.932 175.844 174.900 0.021 0.000 0.990 210 G CA 0.010 45.120 45.100 0.016 0.000 0.639 210 G HN 0.524 nan 8.290 nan 0.000 0.514 211 Q N 0.014 119.834 119.800 0.035 0.000 2.378 211 Q HA 0.393 4.756 4.340 0.038 0.000 0.205 211 Q C 1.441 177.480 176.000 0.065 0.000 0.954 211 Q CA 0.727 56.550 55.803 0.034 0.000 0.901 211 Q CB 0.038 28.814 28.738 0.064 0.000 0.981 211 Q HN 0.828 nan 8.270 nan 0.000 0.483 212 L N 1.691 122.955 121.223 0.067 0.000 3.634 212 L HA -0.223 4.140 4.340 0.038 0.000 0.423 212 L C 0.009 176.983 176.870 0.174 0.000 1.253 212 L CA 0.029 54.970 54.840 0.167 0.000 0.885 212 L CB -1.900 40.309 42.059 0.249 0.000 1.789 212 L HN 0.348 nan 8.230 nan 0.000 0.904 213 E N 0.669 120.896 120.200 0.045 0.000 2.344 213 E HA 0.393 4.766 4.350 0.038 0.000 0.270 213 E C -0.334 176.352 176.600 0.143 0.000 1.021 213 E CA -0.407 56.066 56.400 0.122 0.000 0.887 213 E CB 1.056 30.826 29.700 0.117 0.000 0.997 213 E HN 0.176 nan 8.360 nan 0.000 0.429 214 V N 6.162 126.227 119.914 0.252 0.000 2.384 214 V HA 0.245 4.388 4.120 0.038 0.000 0.287 214 V C -0.371 175.847 176.094 0.207 0.000 1.020 214 V CA -0.810 61.663 62.300 0.288 0.000 0.850 214 V CB 1.298 33.334 31.823 0.355 0.000 0.987 214 V HN 0.607 nan 8.190 nan 0.000 0.436 215 L N 6.783 128.127 121.223 0.202 0.000 2.289 215 L HA 0.621 4.984 4.340 0.038 0.000 0.285 215 L C -0.549 176.470 176.870 0.249 0.000 1.049 215 L CA 0.329 55.277 54.840 0.181 0.000 0.804 215 L CB 1.019 43.133 42.059 0.092 0.000 1.195 215 L HN 0.510 nan 8.230 nan 0.000 0.428 216 L N 5.872 127.162 121.223 0.110 0.000 2.333 216 L HA 0.644 5.007 4.340 0.038 0.000 0.269 216 L C -2.150 174.611 176.870 -0.182 0.000 1.010 216 L CA -2.170 52.616 54.840 -0.090 0.000 0.818 216 L CB 1.660 43.609 42.059 -0.182 0.000 1.306 216 L HN 0.455 nan 8.230 nan 0.000 0.430 217 P HA 0.054 nan 4.420 nan 0.000 0.269 217 P C -1.024 176.186 177.300 -0.149 0.000 1.217 217 P CA -0.350 62.429 63.100 -0.536 0.000 0.783 217 P CB 0.349 31.647 31.700 -0.670 0.000 0.898 218 R N 1.234 121.614 120.500 -0.200 0.000 2.583 218 R HA 0.284 4.647 4.340 0.038 0.000 0.268 218 R C -0.162 176.040 176.300 -0.163 0.000 1.101 218 R CA -0.510 55.390 56.100 -0.332 0.000 1.180 218 R CB -0.298 29.558 30.300 -0.741 0.000 1.128 218 R HN 0.294 nan 8.270 nan 0.000 0.568 219 N N -0.545 118.090 118.700 -0.107 0.000 2.721 219 N HA -0.232 4.531 4.740 0.038 0.000 0.249 219 N C -1.384 174.085 175.510 -0.067 0.000 1.072 219 N CA 1.185 54.192 53.050 -0.072 0.000 0.710 219 N CB -1.461 37.008 38.487 -0.030 0.000 0.993 219 N HN 0.775 nan 8.380 nan 0.000 0.547 220 N N -0.043 118.625 118.700 -0.053 0.000 2.437 220 N HA 0.251 5.014 4.740 0.038 0.000 0.259 220 N C -0.825 174.699 175.510 0.023 0.000 0.983 220 N CA -0.213 52.825 53.050 -0.021 0.000 0.937 220 N CB 0.594 39.063 38.487 -0.030 0.000 1.122 220 N HN -0.001 nan 8.380 nan 0.000 0.499 221 S N 2.434 118.141 115.700 0.013 0.000 2.537 221 S HA 0.289 4.782 4.470 0.038 0.000 0.275 221 S C -0.974 173.690 174.600 0.107 0.000 1.272 221 S CA -0.365 57.820 58.200 -0.025 0.000 1.050 221 S CB 0.286 63.484 63.200 -0.003 0.000 0.961 221 S HN 0.516 nan 8.310 nan 0.000 0.496 222 Y N 0.278 120.651 120.300 0.120 0.000 2.545 222 Y HA 0.678 5.250 4.550 0.036 0.000 0.348 222 Y C -1.142 174.882 175.900 0.207 0.000 1.002 222 Y CA -1.714 56.485 58.100 0.166 0.000 1.039 222 Y CB 0.616 39.209 38.460 0.221 0.000 1.271 222 Y HN 0.565 nan 8.280 nan 0.000 0.467 223 Y N 3.308 123.770 120.300 0.270 0.000 2.335 223 Y HA 0.577 5.150 4.550 0.038 0.000 0.339 223 Y C -0.671 175.343 175.900 0.190 0.000 0.987 223 Y CA -1.474 56.740 58.100 0.190 0.000 1.140 223 Y CB 0.838 39.423 38.460 0.208 0.000 1.173 223 Y HN 0.714 nan 8.280 nan 0.000 0.486 224 I N 6.555 126.931 120.570 -0.323 0.000 2.308 224 I HA 0.043 4.236 4.170 0.038 0.000 0.293 224 I C 0.844 176.663 176.117 -0.497 0.000 1.078 224 I CA 0.191 61.330 61.300 -0.269 0.000 1.292 224 I CB 0.823 38.753 38.000 -0.117 0.000 1.423 224 I HN 0.819 nan 8.210 nan 0.000 0.493 225 S N 2.675 118.232 115.700 -0.238 0.000 2.503 225 S HA 0.118 4.611 4.470 0.038 0.000 0.217 225 S C 0.226 174.793 174.600 -0.055 0.000 0.999 225 S CA -0.131 58.016 58.200 -0.087 0.000 0.914 225 S CB 0.177 63.463 63.200 0.143 0.000 0.782 225 S HN 0.674 nan 8.310 nan 0.000 0.520 226 D N -0.324 120.030 120.400 -0.076 0.000 2.717 226 D HA 0.573 5.236 4.640 0.038 0.000 0.223 226 D C -1.573 174.707 176.300 -0.032 0.000 1.240 226 D CA -0.313 53.663 54.000 -0.040 0.000 0.801 226 D CB 1.725 42.509 40.800 -0.028 0.000 1.556 226 D HN 0.185 nan 8.370 nan 0.000 0.462 227 M N 1.966 121.579 119.600 0.022 0.000 2.322 227 M HA 0.416 4.918 4.480 0.038 0.000 0.286 227 M C -1.161 175.282 176.300 0.237 0.000 1.111 227 M CA -0.614 54.751 55.300 0.108 0.000 0.941 227 M CB 2.606 35.277 32.600 0.119 0.000 1.671 227 M HN 0.219 nan 8.290 nan 0.000 0.470 228 Q N 2.109 122.024 119.800 0.192 0.000 2.456 228 Q HA 0.678 5.041 4.340 0.038 0.000 0.284 228 Q C -1.291 174.636 176.000 -0.121 0.000 1.061 228 Q CA -0.895 54.973 55.803 0.109 0.000 0.799 228 Q CB 3.483 32.238 28.738 0.029 0.000 1.445 228 Q HN 0.648 nan 8.270 nan 0.000 0.411 229 I N 1.648 122.043 120.570 -0.292 0.000 2.428 229 I HA 0.150 4.343 4.170 0.038 0.000 0.289 229 I C 0.598 176.607 176.117 -0.180 0.000 1.019 229 I CA -0.213 60.863 61.300 -0.374 0.000 1.351 229 I CB 1.244 38.966 38.000 -0.463 0.000 1.412 229 I HN 0.650 nan 8.210 nan 0.000 0.513 230 S N 5.821 121.430 115.700 -0.151 0.000 2.593 230 S HA 0.222 4.715 4.470 0.038 0.000 0.269 230 S C -1.789 172.763 174.600 -0.081 0.000 1.334 230 S CA -1.009 57.135 58.200 -0.094 0.000 1.015 230 S CB 0.769 63.921 63.200 -0.080 0.000 0.912 230 S HN 0.415 nan 8.310 nan 0.000 0.541 231 P HA -0.147 nan 4.420 nan 0.000 0.217 231 P C 0.953 178.225 177.300 -0.047 0.000 1.148 231 P CA 1.399 64.471 63.100 -0.046 0.000 0.828 231 P CB -0.255 31.424 31.700 -0.034 0.000 0.783 232 N N -1.559 117.112 118.700 -0.049 0.000 2.461 232 N HA -0.065 4.698 4.740 0.038 0.000 0.188 232 N C 0.217 175.696 175.510 -0.053 0.000 1.134 232 N CA 0.256 53.279 53.050 -0.045 0.000 0.878 232 N CB -1.233 37.230 38.487 -0.040 0.000 0.972 232 N HN -0.039 nan 8.380 nan 0.000 0.456 233 N N -0.273 118.384 118.700 -0.072 0.000 2.800 233 N HA -0.181 4.582 4.740 0.038 0.000 0.250 233 N C -0.264 175.194 175.510 -0.087 0.000 1.078 233 N CA 0.816 53.814 53.050 -0.087 0.000 0.804 233 N CB -1.042 37.405 38.487 -0.066 0.000 1.135 233 N HN 0.606 nan 8.380 nan 0.000 0.565 234 R N -0.043 120.410 120.500 -0.079 0.000 2.535 234 R HA 0.241 4.604 4.340 0.038 0.000 0.323 234 R C 0.219 176.477 176.300 -0.071 0.000 0.979 234 R CA 0.018 56.079 56.100 -0.065 0.000 1.120 234 R CB 1.050 31.323 30.300 -0.044 0.000 1.306 234 R HN 0.223 nan 8.270 nan 0.000 0.540 235 Q N 0.740 120.482 119.800 -0.096 0.000 2.379 235 Q HA 0.457 4.820 4.340 0.038 0.000 0.278 235 Q C -1.434 174.482 176.000 -0.139 0.000 1.068 235 Q CA -0.659 55.088 55.803 -0.094 0.000 0.816 235 Q CB 2.316 31.011 28.738 -0.071 0.000 1.387 235 Q HN 0.074 nan 8.270 nan 0.000 0.413 236 I N 3.394 123.890 120.570 -0.124 0.000 2.359 236 I HA 0.343 4.536 4.170 0.038 0.000 0.294 236 I C -0.436 175.628 176.117 -0.088 0.000 0.987 236 I CA -0.398 60.823 61.300 -0.131 0.000 1.225 236 I CB 1.335 39.297 38.000 -0.062 0.000 1.366 236 I HN 0.507 nan 8.210 nan 0.000 0.466 237 M N 7.420 126.975 119.600 -0.074 0.000 2.149 237 M HA 0.523 5.026 4.480 0.038 0.000 0.342 237 M C -0.810 175.452 176.300 -0.064 0.000 1.068 237 M CA -0.292 54.967 55.300 -0.068 0.000 0.991 237 M CB 1.567 34.137 32.600 -0.050 0.000 1.596 237 M HN 0.369 nan 8.290 nan 0.000 0.439 238 I N 2.015 122.507 120.570 -0.130 0.000 2.441 238 I HA 0.420 4.613 4.170 0.038 0.000 0.295 238 I C -0.152 175.821 176.117 -0.240 0.000 0.994 238 I CA -0.555 60.644 61.300 -0.168 0.000 1.144 238 I CB 2.253 40.119 38.000 -0.224 0.000 1.314 238 I HN 0.565 nan 8.210 nan 0.000 0.445 239 T N 5.109 119.540 114.554 -0.204 0.000 2.794 239 T HA 0.732 5.104 4.350 0.038 0.000 0.280 239 T C -0.366 174.183 174.700 -0.251 0.000 0.987 239 T CA -0.528 61.428 62.100 -0.241 0.000 0.993 239 T CB 1.518 70.291 68.868 -0.157 0.000 0.939 239 T HN 0.696 nan 8.240 nan 0.000 0.449 240 A N 3.743 126.359 122.820 -0.340 0.000 2.435 240 A HA 0.886 5.229 4.320 0.038 0.000 0.304 240 A C -0.858 176.663 177.584 -0.106 0.000 1.064 240 A CA -0.899 51.015 52.037 -0.204 0.000 0.727 240 A CB 1.369 20.127 19.000 -0.404 0.000 1.284 240 A HN 0.787 nan 8.150 nan 0.000 0.415 241 M N 1.861 121.485 119.600 0.041 0.000 2.383 241 M HA 0.565 5.068 4.480 0.038 0.000 0.325 241 M C -1.124 175.060 176.300 -0.194 0.000 1.092 241 M CA -0.028 55.186 55.300 -0.144 0.000 0.961 241 M CB 1.847 34.375 32.600 -0.119 0.000 1.672 241 M HN 0.546 nan 8.290 nan 0.000 0.438 242 I N 2.000 122.327 120.570 -0.406 0.000 2.545 242 I HA 0.341 4.534 4.170 0.038 0.000 0.292 242 I C -0.837 174.965 176.117 -0.525 0.000 1.040 242 I CA -0.267 60.856 61.300 -0.296 0.000 1.068 242 I CB 2.008 39.957 38.000 -0.084 0.000 1.251 242 I HN 0.726 nan 8.210 nan 0.000 0.424 243 F N 3.863 123.878 119.950 0.108 0.000 2.746 243 F HA 0.399 4.946 4.527 0.033 0.000 0.320 243 F C 0.544 176.378 175.800 0.057 0.000 1.097 243 F CA -0.237 57.815 58.000 0.086 0.000 1.195 243 F CB 0.386 39.426 39.000 0.067 0.000 1.056 243 F HN 0.247 nan 8.300 nan 0.000 0.562 244 K N 0.000 120.493 120.400 0.155 0.000 2.780 244 K HA 0.000 4.343 4.320 0.038 0.000 0.191 244 K CA 0.000 56.346 56.287 0.099 0.000 0.838 244 K CB 0.000 32.555 32.500 0.092 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543