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 1zis_1_F DATA FIRST_RESID 1 DATA SEQUENCE MNIIQGNLVG TGLKIGIVVG RFNDFITSKL LSGAEDALLR HGVDTNDIDV DATA SEQUENCE AWVPGAFEIP FAAKKMAETK KYDAIITLGT VIRGATTHYD YVCNEAAKGI DATA SEQUENCE AQAANTTGVP VIFGIVTTEN IEQAIERAGT KAGNKGVDCA VSAIEMANLN DATA SEQUENCE RSFE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N 1.881 120.583 118.700 0.003 0.000 2.446 2 N HA 0.519 5.259 4.740 0.000 0.000 0.265 2 N C -1.431 174.077 175.510 -0.002 0.000 0.975 2 N CA -0.467 52.582 53.050 -0.002 0.000 0.928 2 N CB 1.790 40.274 38.487 -0.004 0.000 1.160 2 N HN 0.433 nan 8.380 nan 0.000 0.495 3 I N 2.858 123.425 120.570 -0.006 0.000 2.428 3 I HA 0.390 4.560 4.170 0.000 0.000 0.289 3 I C 0.609 176.715 176.117 -0.019 0.000 1.019 3 I CA -0.535 60.762 61.300 -0.005 0.000 1.351 3 I CB 0.521 38.519 38.000 -0.003 0.000 1.412 3 I HN 0.325 nan 8.210 nan 0.000 0.513 4 I N 6.160 126.720 120.570 -0.018 0.000 2.410 4 I HA 0.356 4.526 4.170 0.000 0.000 0.286 4 I C 0.093 176.195 176.117 -0.025 0.000 1.009 4 I CA -0.400 60.870 61.300 -0.051 0.000 1.111 4 I CB 1.402 39.355 38.000 -0.079 0.000 1.262 4 I HN 0.585 nan 8.210 nan 0.000 0.443 5 Q N 3.356 123.137 119.800 -0.033 0.000 3.105 5 Q HA 0.805 5.145 4.340 0.000 0.000 0.280 5 Q C -0.317 175.676 176.000 -0.013 0.000 1.042 5 Q CA -1.164 54.634 55.803 -0.008 0.000 0.857 5 Q CB 2.638 31.374 28.738 -0.003 0.000 1.468 5 Q HN 0.743 nan 8.270 nan 0.000 0.494 6 G N 1.521 110.323 108.800 0.005 0.000 2.733 6 G HA2 0.284 4.244 3.960 0.000 0.000 0.289 6 G HA3 0.284 4.244 3.960 0.000 0.000 0.289 6 G C -1.094 173.815 174.900 0.015 0.000 1.473 6 G CA -0.579 44.526 45.100 0.008 0.000 1.123 6 G HN 0.531 nan 8.290 nan 0.000 0.544 7 N N 1.689 120.398 118.700 0.015 0.000 2.379 7 N HA 0.203 4.943 4.740 0.000 0.000 0.260 7 N C 0.035 175.572 175.510 0.044 0.000 1.254 7 N CA -0.668 52.398 53.050 0.025 0.000 0.958 7 N CB 1.348 39.847 38.487 0.019 0.000 1.208 7 N HN 0.152 nan 8.380 nan 0.000 0.532 8 L N 0.879 122.145 121.223 0.070 0.000 2.851 8 L HA 0.281 4.621 4.340 0.000 0.000 0.237 8 L C -0.140 176.832 176.870 0.170 0.000 1.257 8 L CA -0.289 54.631 54.840 0.134 0.000 1.061 8 L CB -0.894 41.292 42.059 0.213 0.000 1.372 8 L HN 0.304 nan 8.230 nan 0.000 0.493 9 V N 0.462 120.430 119.914 0.091 0.000 2.353 9 V HA 0.329 4.449 4.120 0.000 0.000 0.264 9 V C 1.520 177.658 176.094 0.073 0.000 1.049 9 V CA -0.040 62.305 62.300 0.074 0.000 0.896 9 V CB 1.084 32.929 31.823 0.037 0.000 1.025 9 V HN 0.517 nan 8.190 nan 0.000 0.475 10 G N 3.101 111.960 108.800 0.099 0.000 2.813 10 G HA2 -0.046 3.914 3.960 0.000 0.000 0.209 10 G HA3 -0.046 3.914 3.960 0.000 0.000 0.209 10 G C 0.767 175.698 174.900 0.052 0.000 1.150 10 G CA 0.026 45.170 45.100 0.074 0.000 0.785 10 G HN 0.590 nan 8.290 nan 0.000 0.535 11 T N 1.065 115.646 114.554 0.044 0.000 2.866 11 T HA 0.359 4.709 4.350 0.000 0.000 0.293 11 T C 1.563 176.278 174.700 0.025 0.000 1.005 11 T CA 1.341 63.459 62.100 0.030 0.000 1.162 11 T CB 0.532 69.413 68.868 0.021 0.000 0.968 11 T HN 0.904 nan 8.240 nan 0.000 0.530 12 G N 2.796 111.609 108.800 0.023 0.000 2.199 12 G HA2 -0.227 3.733 3.960 0.000 0.000 0.254 12 G HA3 -0.227 3.733 3.960 0.000 0.000 0.254 12 G C 0.172 175.085 174.900 0.022 0.000 0.982 12 G CA -0.187 44.924 45.100 0.018 0.000 0.632 12 G HN 0.667 nan 8.290 nan 0.000 0.529 13 L N 0.120 121.361 121.223 0.029 0.000 2.395 13 L HA 0.528 4.868 4.340 0.000 0.000 0.269 13 L C 0.715 177.614 176.870 0.048 0.000 1.133 13 L CA -0.274 54.588 54.840 0.036 0.000 0.812 13 L CB 1.144 43.225 42.059 0.037 0.000 1.125 13 L HN 0.047 nan 8.230 nan 0.000 0.452 14 K N 3.161 123.601 120.400 0.066 0.000 2.394 14 K HA 0.503 4.823 4.320 0.000 0.000 0.260 14 K C -1.174 175.544 176.600 0.198 0.000 0.967 14 K CA -0.561 55.792 56.287 0.109 0.000 0.855 14 K CB 1.042 33.575 32.500 0.056 0.000 1.101 14 K HN 0.312 nan 8.250 nan 0.000 0.433 15 I N 2.468 123.144 120.570 0.177 0.000 2.441 15 I HA 0.390 4.560 4.170 0.000 0.000 0.295 15 I C 0.628 176.737 176.117 -0.014 0.000 0.994 15 I CA -0.712 60.645 61.300 0.096 0.000 1.144 15 I CB 1.482 39.489 38.000 0.013 0.000 1.314 15 I HN 0.648 nan 8.210 nan 0.000 0.445 16 G N 6.437 115.046 108.800 -0.319 0.000 2.415 16 G HA2 0.772 4.732 3.960 0.000 0.000 0.327 16 G HA3 0.772 4.732 3.960 0.000 0.000 0.327 16 G C -0.839 173.833 174.900 -0.379 0.000 1.182 16 G CA -0.391 44.284 45.100 -0.708 0.000 0.924 16 G HN 0.461 nan 8.290 nan 0.000 0.470 17 I N 1.399 121.785 120.570 -0.307 0.000 2.545 17 I HA 0.353 4.523 4.170 0.000 0.000 0.292 17 I C -0.710 175.247 176.117 -0.265 0.000 1.040 17 I CA -1.099 60.052 61.300 -0.247 0.000 1.068 17 I CB 2.615 40.486 38.000 -0.216 0.000 1.251 17 I HN 0.080 nan 8.210 nan 0.000 0.424 18 V N 6.668 126.438 119.914 -0.241 0.000 2.378 18 V HA 0.446 4.566 4.120 0.000 0.000 0.288 18 V C -0.196 175.729 176.094 -0.282 0.000 1.016 18 V CA -0.626 61.538 62.300 -0.227 0.000 0.840 18 V CB 1.853 33.601 31.823 -0.125 0.000 0.994 18 V HN 0.417 nan 8.190 nan 0.000 0.431 19 V N 3.227 122.866 119.914 -0.458 0.000 2.555 19 V HA 0.748 4.868 4.120 0.000 0.000 0.302 19 V C 0.743 176.678 176.094 -0.266 0.000 1.038 19 V CA -0.556 61.419 62.300 -0.543 0.000 0.887 19 V CB 1.983 33.079 31.823 -1.212 0.000 0.991 19 V HN 0.898 nan 8.190 nan 0.000 0.434 20 G N 2.435 111.223 108.800 -0.020 0.000 2.372 20 G HA2 0.370 4.330 3.960 0.000 0.000 0.283 20 G HA3 0.370 4.330 3.960 0.000 0.000 0.283 20 G C 0.599 175.763 174.900 0.439 0.000 1.177 20 G CA -0.484 44.742 45.100 0.209 0.000 0.842 20 G HN 0.750 nan 8.290 nan 0.000 0.503 21 R N 1.348 122.149 120.500 0.502 0.000 2.090 21 R HA -0.044 4.296 4.340 0.000 0.000 0.228 21 R C 0.498 176.978 176.300 0.300 0.000 1.110 21 R CA 0.111 56.462 56.100 0.417 0.000 0.973 21 R CB -0.141 30.288 30.300 0.214 0.000 0.869 21 R HN 0.468 nan 8.270 nan 0.000 0.440 22 F N 3.218 123.276 119.950 0.180 0.000 2.612 22 F HA -0.097 4.430 4.527 0.000 0.000 0.389 22 F C 0.674 176.565 175.800 0.151 0.000 1.055 22 F CA 0.329 58.414 58.000 0.142 0.000 1.232 22 F CB 0.152 39.233 39.000 0.134 0.000 1.044 22 F HN 0.187 nan 8.300 nan 0.000 0.560 23 N N 2.556 121.436 118.700 0.300 0.000 2.747 23 N HA -0.241 4.499 4.740 0.000 0.000 0.249 23 N C 0.896 176.568 175.510 0.270 0.000 1.107 23 N CA 1.050 54.282 53.050 0.304 0.000 0.707 23 N CB -1.093 37.627 38.487 0.388 0.000 1.054 23 N HN 0.811 nan 8.380 nan 0.000 0.555 24 D N -0.588 119.949 120.400 0.228 0.000 2.315 24 D HA -0.201 4.439 4.640 0.000 0.000 0.211 24 D C 1.553 177.976 176.300 0.206 0.000 0.977 24 D CA 0.543 54.684 54.000 0.234 0.000 0.894 24 D CB -0.700 40.184 40.800 0.140 0.000 0.910 24 D HN 0.529 nan 8.370 nan 0.000 0.490 25 F N 0.967 120.959 119.950 0.070 0.000 2.202 25 F HA -0.166 4.361 4.527 0.000 0.000 0.301 25 F C 2.000 177.840 175.800 0.066 0.000 1.082 25 F CA 1.227 59.258 58.000 0.052 0.000 1.313 25 F CB 0.131 39.153 39.000 0.037 0.000 1.024 25 F HN -0.123 nan 8.300 nan 0.000 0.495 26 I N -0.330 120.395 120.570 0.259 0.000 2.681 26 I HA -0.126 4.044 4.170 0.000 0.000 0.247 26 I C 2.659 178.835 176.117 0.099 0.000 1.091 26 I CA 1.574 62.971 61.300 0.162 0.000 1.442 26 I CB -1.787 36.334 38.000 0.202 0.000 1.219 26 I HN 0.180 nan 8.210 nan 0.000 0.451 27 T N 0.092 114.732 114.554 0.144 0.000 2.778 27 T HA -0.194 4.156 4.350 0.000 0.000 0.269 27 T C 2.046 176.821 174.700 0.125 0.000 1.050 27 T CA 2.023 64.194 62.100 0.119 0.000 1.137 27 T CB -0.859 68.110 68.868 0.168 0.000 0.860 27 T HN 0.400 nan 8.240 nan 0.000 0.468 28 S N 1.680 117.492 115.700 0.186 0.000 2.382 28 S HA -0.065 4.405 4.470 0.000 0.000 0.228 28 S C 2.071 176.710 174.600 0.065 0.000 1.027 28 S CA 0.571 58.887 58.200 0.194 0.000 0.991 28 S CB -0.387 62.898 63.200 0.143 0.000 0.823 28 S HN 0.340 nan 8.310 nan 0.000 0.469 29 K N 1.292 121.694 120.400 0.003 0.000 2.217 29 K HA 0.239 4.559 4.320 0.000 0.000 0.202 29 K C 2.045 178.636 176.600 -0.013 0.000 1.051 29 K CA 0.577 56.848 56.287 -0.027 0.000 0.952 29 K CB -0.649 31.813 32.500 -0.063 0.000 0.736 29 K HN 0.452 nan 8.250 nan 0.000 0.453 30 L N 0.255 121.474 121.223 -0.007 0.000 2.072 30 L HA -0.155 4.185 4.340 0.000 0.000 0.205 30 L C 2.334 179.178 176.870 -0.043 0.000 1.079 30 L CA 0.459 55.282 54.840 -0.029 0.000 0.752 30 L CB -0.430 41.606 42.059 -0.039 0.000 0.906 30 L HN 0.074 nan 8.230 nan 0.000 0.436 31 L N 0.096 121.296 121.223 -0.038 0.000 1.994 31 L HA -0.209 4.131 4.340 0.000 0.000 0.208 31 L C 2.807 179.663 176.870 -0.022 0.000 1.071 31 L CA 2.341 57.147 54.840 -0.057 0.000 0.745 31 L CB -0.711 41.321 42.059 -0.046 0.000 0.892 31 L HN 0.357 nan 8.230 nan 0.000 0.431 32 S N -1.116 114.588 115.700 0.006 0.000 2.399 32 S HA -0.068 4.402 4.470 0.000 0.000 0.231 32 S C 2.079 176.677 174.600 -0.004 0.000 1.022 32 S CA 0.741 58.946 58.200 0.008 0.000 0.983 32 S CB -1.503 61.704 63.200 0.012 0.000 0.803 32 S HN 0.517 nan 8.310 nan 0.000 0.480 33 G N 1.467 110.260 108.800 -0.013 0.000 2.402 33 G HA2 0.125 4.085 3.960 0.000 0.000 0.216 33 G HA3 0.125 4.085 3.960 0.000 0.000 0.216 33 G C 1.678 176.566 174.900 -0.020 0.000 1.162 33 G CA 0.700 45.791 45.100 -0.014 0.000 0.777 33 G HN 0.761 nan 8.290 nan 0.000 0.539 34 A N 0.822 123.620 122.820 -0.036 0.000 1.902 34 A HA -0.025 4.295 4.320 0.000 0.000 0.217 34 A C 2.136 179.700 177.584 -0.034 0.000 1.181 34 A CA 2.036 54.043 52.037 -0.049 0.000 0.623 34 A CB -0.506 18.450 19.000 -0.072 0.000 0.818 34 A HN 0.505 nan 8.150 nan 0.000 0.443 35 E N -0.010 120.177 120.200 -0.022 0.000 2.023 35 E HA -0.313 4.037 4.350 0.000 0.000 0.196 35 E C 1.761 178.367 176.600 0.010 0.000 1.003 35 E CA 1.767 58.163 56.400 -0.006 0.000 0.809 35 E CB -0.341 29.361 29.700 0.004 0.000 0.755 35 E HN 0.577 nan 8.360 nan 0.000 0.449 36 D N -0.279 120.130 120.400 0.014 0.000 2.116 36 D HA -0.187 4.453 4.640 0.000 0.000 0.193 36 D C 1.897 178.227 176.300 0.051 0.000 0.998 36 D CA 2.042 56.059 54.000 0.028 0.000 0.836 36 D CB -0.223 40.590 40.800 0.023 0.000 0.951 36 D HN 0.333 nan 8.370 nan 0.000 0.449 37 A N 0.055 122.900 122.820 0.041 0.000 1.883 37 A HA -0.144 4.176 4.320 0.000 0.000 0.217 37 A C 2.419 180.061 177.584 0.096 0.000 1.186 37 A CA 1.373 53.453 52.037 0.072 0.000 0.624 37 A CB -0.958 18.031 19.000 -0.018 0.000 0.822 37 A HN 0.383 nan 8.150 nan 0.000 0.444 38 L N -0.611 120.623 121.223 0.019 0.000 2.017 38 L HA -0.205 4.135 4.340 0.000 0.000 0.208 38 L C 2.651 179.571 176.870 0.083 0.000 1.073 38 L CA 1.232 56.085 54.840 0.023 0.000 0.745 38 L CB -0.610 41.448 42.059 -0.002 0.000 0.894 38 L HN 0.397 nan 8.230 nan 0.000 0.432 39 L N -0.573 120.690 121.223 0.066 0.000 1.989 39 L HA -0.218 4.122 4.340 0.000 0.000 0.211 39 L C 2.670 179.583 176.870 0.072 0.000 1.071 39 L CA 1.397 56.272 54.840 0.059 0.000 0.749 39 L CB -0.647 41.437 42.059 0.040 0.000 0.890 39 L HN 0.239 nan 8.230 nan 0.000 0.431 40 R N -0.810 119.743 120.500 0.088 0.000 2.341 40 R HA -0.132 4.208 4.340 0.000 0.000 0.213 40 R C 1.231 177.529 176.300 -0.003 0.000 1.082 40 R CA 0.718 56.846 56.100 0.048 0.000 1.017 40 R CB -0.287 30.039 30.300 0.044 0.000 0.860 40 R HN 0.474 nan 8.270 nan 0.000 0.473 41 H N -1.516 117.556 119.070 0.002 0.000 2.586 41 H HA 0.186 4.742 4.556 0.000 0.000 0.273 41 H C 1.129 176.459 175.328 0.004 0.000 0.997 41 H CA 0.660 56.709 56.048 0.002 0.000 1.177 41 H CB 1.220 30.983 29.762 0.002 0.000 1.471 41 H HN 0.391 nan 8.280 nan 0.000 0.538 42 G N -0.104 108.747 108.800 0.086 0.000 2.184 42 G HA2 -0.257 3.703 3.960 0.000 0.000 0.206 42 G HA3 -0.257 3.703 3.960 0.000 0.000 0.206 42 G C -0.009 174.922 174.900 0.051 0.000 0.995 42 G CA 0.128 45.259 45.100 0.053 0.000 0.651 42 G HN 0.190 nan 8.290 nan 0.000 0.511 43 V N 1.501 121.452 119.914 0.062 0.000 2.614 43 V HA 0.440 4.560 4.120 0.000 0.000 0.291 43 V C 0.567 176.684 176.094 0.039 0.000 1.049 43 V CA 0.147 62.475 62.300 0.047 0.000 1.038 43 V CB 1.609 33.459 31.823 0.044 0.000 0.980 43 V HN 0.409 nan 8.190 nan 0.000 0.481 44 D N 2.984 123.404 120.400 0.034 0.000 2.312 44 D HA 0.099 4.739 4.640 0.000 0.000 0.252 44 D C 1.302 177.622 176.300 0.032 0.000 1.150 44 D CA 0.294 54.312 54.000 0.030 0.000 0.870 44 D CB 1.695 42.511 40.800 0.025 0.000 1.153 44 D HN 0.629 nan 8.370 nan 0.000 0.457 45 T N 2.959 117.531 114.554 0.030 0.000 2.760 45 T HA -0.260 4.090 4.350 0.000 0.000 0.269 45 T C 1.209 175.930 174.700 0.036 0.000 1.047 45 T CA 2.163 64.281 62.100 0.031 0.000 1.139 45 T CB -0.314 68.571 68.868 0.028 0.000 0.855 45 T HN 0.496 nan 8.240 nan 0.000 0.471 46 N N 0.734 119.455 118.700 0.034 0.000 2.457 46 N HA 0.018 4.758 4.740 0.000 0.000 0.180 46 N C 0.960 176.498 175.510 0.047 0.000 1.050 46 N CA 0.775 53.848 53.050 0.038 0.000 0.906 46 N CB 0.108 38.613 38.487 0.029 0.000 0.968 46 N HN 0.395 nan 8.380 nan 0.000 0.445 47 D N 0.260 120.688 120.400 0.048 0.000 2.319 47 D HA 0.112 4.752 4.640 0.000 0.000 0.230 47 D C -0.243 176.113 176.300 0.093 0.000 1.094 47 D CA 0.351 54.387 54.000 0.061 0.000 0.856 47 D CB 0.337 41.166 40.800 0.049 0.000 0.915 47 D HN 0.326 nan 8.370 nan 0.000 0.517 48 I N 1.319 121.936 120.570 0.079 0.000 2.382 48 I HA 0.164 4.334 4.170 0.000 0.000 0.286 48 I C -0.477 175.682 176.117 0.069 0.000 1.002 48 I CA -0.728 60.612 61.300 0.067 0.000 1.135 48 I CB 1.696 39.714 38.000 0.029 0.000 1.288 48 I HN -0.387 nan 8.210 nan 0.000 0.448 49 D N 6.488 126.935 120.400 0.078 0.000 2.256 49 D HA 0.416 5.056 4.640 0.000 0.000 0.240 49 D C -0.496 175.770 176.300 -0.056 0.000 1.062 49 D CA -0.218 53.817 54.000 0.059 0.000 0.832 49 D CB 2.914 43.820 40.800 0.178 0.000 1.135 49 D HN 0.051 nan 8.370 nan 0.000 0.484 50 V N 1.303 121.197 119.914 -0.034 0.000 2.417 50 V HA 0.692 4.812 4.120 0.000 0.000 0.291 50 V C -0.015 176.032 176.094 -0.079 0.000 1.024 50 V CA -0.811 61.422 62.300 -0.111 0.000 0.861 50 V CB 1.544 33.307 31.823 -0.100 0.000 0.985 50 V HN 0.685 nan 8.190 nan 0.000 0.436 51 A N 4.601 127.328 122.820 -0.155 0.000 2.318 51 A HA 0.759 5.079 4.320 0.000 0.000 0.317 51 A C -1.336 176.178 177.584 -0.116 0.000 1.159 51 A CA -0.501 51.508 52.037 -0.047 0.000 0.799 51 A CB 0.601 19.593 19.000 -0.014 0.000 1.194 51 A HN 0.804 nan 8.150 nan 0.000 0.479 52 W N 2.146 123.466 121.300 0.034 0.000 2.365 52 W HA 0.508 5.168 4.660 0.000 0.000 0.316 52 W C 0.166 176.719 176.519 0.057 0.000 1.164 52 W CA -0.167 57.203 57.345 0.042 0.000 1.204 52 W CB 1.886 31.367 29.460 0.037 0.000 1.213 52 W HN 0.698 nan 8.180 nan 0.000 0.539 53 V N 1.668 121.761 119.914 0.298 0.000 3.001 53 V HA 0.555 4.675 4.120 0.000 0.000 0.314 53 V C -2.296 173.947 176.094 0.249 0.000 1.099 53 V CA -2.709 59.725 62.300 0.224 0.000 0.989 53 V CB 1.763 33.684 31.823 0.164 0.000 1.040 53 V HN 0.309 nan 8.190 nan 0.000 0.434 54 P HA 0.060 nan 4.420 nan 0.000 0.208 54 P C 0.654 178.125 177.300 0.284 0.000 1.180 54 P CA 2.307 65.532 63.100 0.209 0.000 0.935 54 P CB -0.065 31.729 31.700 0.157 0.000 0.785 55 G N -3.381 105.572 108.800 0.256 0.000 3.015 55 G HA2 0.480 4.440 3.960 0.000 0.000 0.281 55 G HA3 0.480 4.440 3.960 0.000 0.000 0.281 55 G C 0.548 175.552 174.900 0.173 0.000 1.386 55 G CA 0.052 45.303 45.100 0.252 0.000 0.959 55 G HN 0.158 nan 8.290 nan 0.000 0.522 56 A N -0.810 122.074 122.820 0.107 0.000 2.019 56 A HA 0.035 4.355 4.320 0.000 0.000 0.219 56 A C 1.948 179.584 177.584 0.087 0.000 1.164 56 A CA 1.622 53.699 52.037 0.066 0.000 0.644 56 A CB -0.538 18.462 19.000 0.000 0.000 0.805 56 A HN 0.644 nan 8.150 nan 0.000 0.449 57 F N 0.612 120.556 119.950 -0.010 0.000 2.216 57 F HA -0.112 4.415 4.527 0.000 0.000 0.300 57 F C 1.998 177.816 175.800 0.030 0.000 1.085 57 F CA 1.950 59.948 58.000 -0.002 0.000 1.326 57 F CB 0.051 39.046 39.000 -0.009 0.000 1.027 57 F HN 0.244 nan 8.300 nan 0.000 0.497 58 E N 0.220 120.572 120.200 0.253 0.000 2.216 58 E HA -0.064 4.286 4.350 0.000 0.000 0.192 58 E C 2.289 178.987 176.600 0.163 0.000 0.988 58 E CA 0.689 57.201 56.400 0.188 0.000 0.834 58 E CB -0.310 29.478 29.700 0.147 0.000 0.772 58 E HN 0.418 nan 8.360 nan 0.000 0.479 59 I N 1.292 121.927 120.570 0.107 0.000 2.145 59 I HA -0.281 3.889 4.170 0.000 0.000 0.244 59 I C -0.756 175.400 176.117 0.065 0.000 1.075 59 I CA 1.468 62.809 61.300 0.068 0.000 1.332 59 I CB -1.446 36.573 38.000 0.030 0.000 1.033 59 I HN 0.139 nan 8.210 nan 0.000 0.410 60 P HA -0.220 nan 4.420 nan 0.000 0.215 60 P C 1.769 179.114 177.300 0.076 0.000 1.157 60 P CA 1.509 64.620 63.100 0.019 0.000 0.868 60 P CB -0.139 31.534 31.700 -0.045 0.000 0.788 61 F N 0.689 120.629 119.950 -0.017 0.000 2.095 61 F HA -0.239 4.288 4.527 0.000 0.000 0.298 61 F C 2.171 177.977 175.800 0.010 0.000 1.104 61 F CA 1.954 59.959 58.000 0.008 0.000 1.232 61 F CB -0.811 38.214 39.000 0.042 0.000 0.987 61 F HN -0.138 nan 8.300 nan 0.000 0.475 62 A N 0.156 123.132 122.820 0.260 0.000 1.929 62 A HA 0.033 4.353 4.320 0.000 0.000 0.216 62 A C 2.364 179.940 177.584 -0.013 0.000 1.176 62 A CA 1.434 53.544 52.037 0.122 0.000 0.628 62 A CB -1.515 17.574 19.000 0.149 0.000 0.816 62 A HN 0.509 nan 8.150 nan 0.000 0.444 63 A N 0.137 122.948 122.820 -0.016 0.000 1.902 63 A HA -0.195 4.125 4.320 0.000 0.000 0.217 63 A C 2.119 179.664 177.584 -0.066 0.000 1.181 63 A CA 2.149 54.153 52.037 -0.055 0.000 0.623 63 A CB -0.456 18.520 19.000 -0.041 0.000 0.818 63 A HN 0.576 nan 8.150 nan 0.000 0.443 64 K N -0.123 120.228 120.400 -0.082 0.000 2.025 64 K HA -0.129 4.191 4.320 0.000 0.000 0.207 64 K C 2.019 178.553 176.600 -0.110 0.000 1.049 64 K CA 1.597 57.825 56.287 -0.097 0.000 0.933 64 K CB -0.171 32.255 32.500 -0.123 0.000 0.714 64 K HN 0.397 nan 8.250 nan 0.000 0.438 65 K N 0.151 120.447 120.400 -0.172 0.000 2.057 65 K HA -0.113 4.207 4.320 0.000 0.000 0.207 65 K C 2.229 178.811 176.600 -0.030 0.000 1.049 65 K CA 1.763 57.964 56.287 -0.143 0.000 0.931 65 K CB -0.122 32.247 32.500 -0.219 0.000 0.714 65 K HN 0.277 nan 8.250 nan 0.000 0.440 66 M N 0.234 119.829 119.600 -0.009 0.000 2.117 66 M HA -0.134 4.346 4.480 0.000 0.000 0.262 66 M C 2.479 178.887 176.300 0.181 0.000 1.065 66 M CA 1.458 56.810 55.300 0.086 0.000 1.114 66 M CB -0.448 32.099 32.600 -0.088 0.000 1.361 66 M HN 0.174 nan 8.290 nan 0.000 0.408 67 A N 0.280 123.142 122.820 0.070 0.000 1.933 67 A HA -0.170 4.150 4.320 0.000 0.000 0.218 67 A C 1.877 179.506 177.584 0.075 0.000 1.175 67 A CA 1.629 53.721 52.037 0.092 0.000 0.628 67 A CB -0.686 18.326 19.000 0.020 0.000 0.814 67 A HN 0.534 nan 8.150 nan 0.000 0.444 68 E N -0.544 119.674 120.200 0.030 0.000 2.204 68 E HA -0.137 4.213 4.350 0.000 0.000 0.195 68 E C 1.997 178.605 176.600 0.012 0.000 0.990 68 E CA 1.386 57.789 56.400 0.006 0.000 0.821 68 E CB -0.294 29.390 29.700 -0.026 0.000 0.750 68 E HN 0.848 nan 8.360 nan 0.000 0.477 69 T N -1.128 113.448 114.554 0.037 0.000 3.098 69 T HA -0.094 4.256 4.350 0.000 0.000 0.266 69 T C 0.932 175.610 174.700 -0.037 0.000 1.145 69 T CA 0.584 62.686 62.100 0.003 0.000 1.092 69 T CB -0.252 68.625 68.868 0.015 0.000 0.908 69 T HN 0.104 nan 8.240 nan 0.000 0.526 70 K N 0.045 120.441 120.400 -0.006 0.000 3.104 70 K HA -0.261 4.059 4.320 0.000 0.000 0.285 70 K C 1.170 177.711 176.600 -0.100 0.000 1.136 70 K CA 1.274 57.546 56.287 -0.024 0.000 0.842 70 K CB -0.998 31.488 32.500 -0.024 0.000 1.217 70 K HN 0.587 nan 8.250 nan 0.000 0.467 71 K N 0.304 120.562 120.400 -0.238 0.000 2.459 71 K HA -0.021 4.299 4.320 0.000 0.000 0.193 71 K C -0.323 175.892 176.600 -0.643 0.000 1.030 71 K CA 0.550 56.540 56.287 -0.495 0.000 1.026 71 K CB 0.282 32.345 32.500 -0.729 0.000 0.809 71 K HN 0.158 nan 8.250 nan 0.000 0.504 72 Y N -0.154 120.141 120.300 -0.008 0.000 2.485 72 Y HA 0.212 4.762 4.550 0.000 0.000 0.345 72 Y C 0.545 176.442 175.900 -0.005 0.000 0.998 72 Y CA -1.210 56.886 58.100 -0.008 0.000 1.059 72 Y CB 1.687 40.139 38.460 -0.013 0.000 1.234 72 Y HN -0.113 nan 8.280 nan 0.000 0.461 73 D N 1.082 121.574 120.400 0.155 0.000 2.249 73 D HA 0.242 4.882 4.640 0.000 0.000 0.205 73 D C 0.195 176.543 176.300 0.080 0.000 0.962 73 D CA 0.949 55.002 54.000 0.088 0.000 0.860 73 D CB 0.500 41.337 40.800 0.063 0.000 0.955 73 D HN 0.529 nan 8.370 nan 0.000 0.505 74 A N -0.041 122.831 122.820 0.087 0.000 2.608 74 A HA 0.629 4.949 4.320 0.000 0.000 0.292 74 A C -1.587 175.996 177.584 -0.003 0.000 1.066 74 A CA -0.599 51.460 52.037 0.038 0.000 0.676 74 A CB 1.206 20.217 19.000 0.018 0.000 1.277 74 A HN 0.002 nan 8.150 nan 0.000 0.413 75 I N 1.368 121.914 120.570 -0.041 0.000 2.498 75 I HA 0.419 4.589 4.170 0.000 0.000 0.290 75 I C -0.959 175.105 176.117 -0.090 0.000 1.032 75 I CA -0.437 60.797 61.300 -0.110 0.000 1.073 75 I CB 1.896 39.821 38.000 -0.126 0.000 1.251 75 I HN 0.511 nan 8.210 nan 0.000 0.426 76 I N 5.160 125.659 120.570 -0.118 0.000 2.321 76 I HA 0.259 4.429 4.170 0.000 0.000 0.291 76 I C 0.223 176.268 176.117 -0.121 0.000 0.998 76 I CA -0.423 60.815 61.300 -0.104 0.000 1.227 76 I CB 1.812 39.745 38.000 -0.112 0.000 1.368 76 I HN 0.545 nan 8.210 nan 0.000 0.466 77 T N 4.748 119.247 114.554 -0.093 0.000 2.767 77 T HA 0.661 5.011 4.350 0.000 0.000 0.284 77 T C -0.628 173.991 174.700 -0.136 0.000 0.973 77 T CA -0.703 61.338 62.100 -0.097 0.000 0.996 77 T CB 1.408 70.259 68.868 -0.027 0.000 0.927 77 T HN 0.152 nan 8.240 nan 0.000 0.456 78 L N 3.042 124.171 121.223 -0.157 0.000 2.376 78 L HA 0.875 5.215 4.340 0.000 0.000 0.275 78 L C 0.401 177.196 176.870 -0.125 0.000 0.987 78 L CA -0.098 54.645 54.840 -0.161 0.000 0.828 78 L CB 1.451 43.402 42.059 -0.181 0.000 1.249 78 L HN 1.177 nan 8.230 nan 0.000 0.409 79 G N 1.047 109.783 108.800 -0.106 0.000 2.660 79 G HA2 0.674 4.634 3.960 0.000 0.000 0.290 79 G HA3 0.674 4.634 3.960 0.000 0.000 0.290 79 G C -1.544 173.341 174.900 -0.024 0.000 1.432 79 G CA -0.429 44.648 45.100 -0.038 0.000 0.807 79 G HN 0.275 nan 8.290 nan 0.000 0.485 80 T N 0.439 115.020 114.554 0.044 0.000 3.066 80 T HA 0.466 4.816 4.350 0.000 0.000 0.318 80 T C -0.849 173.901 174.700 0.083 0.000 0.979 80 T CA -0.257 61.883 62.100 0.067 0.000 1.025 80 T CB 1.378 70.318 68.868 0.121 0.000 1.002 80 T HN 0.504 nan 8.240 nan 0.000 0.453 81 V N 5.454 125.395 119.914 0.045 0.000 2.347 81 V HA 0.540 4.660 4.120 0.000 0.000 0.280 81 V C -0.112 176.112 176.094 0.217 0.000 1.021 81 V CA -0.751 61.574 62.300 0.041 0.000 0.847 81 V CB 1.188 32.949 31.823 -0.103 0.000 0.990 81 V HN 0.778 nan 8.190 nan 0.000 0.444 82 I N 4.614 125.318 120.570 0.224 0.000 2.354 82 I HA 0.492 4.662 4.170 0.000 0.000 0.292 82 I C 0.564 176.786 176.117 0.175 0.000 0.989 82 I CA -0.664 60.757 61.300 0.201 0.000 1.188 82 I CB 1.482 39.568 38.000 0.142 0.000 1.342 82 I HN 0.607 nan 8.210 nan 0.000 0.457 83 R N 3.990 124.424 120.500 -0.110 0.000 2.640 83 R HA 0.297 4.637 4.340 0.000 0.000 0.270 83 R C 0.227 176.464 176.300 -0.105 0.000 1.024 83 R CA 0.460 56.327 56.100 -0.389 0.000 1.085 83 R CB 0.596 30.375 30.300 -0.870 0.000 0.963 83 R HN 0.886 nan 8.270 nan 0.000 0.426 84 G N 0.861 109.643 108.800 -0.030 0.000 3.211 84 G HA2 0.442 4.402 3.960 0.000 0.000 0.167 84 G HA3 0.442 4.402 3.960 0.000 0.000 0.167 84 G C -0.068 174.831 174.900 -0.001 0.000 1.212 84 G CA 0.062 45.174 45.100 0.020 0.000 0.928 84 G HN 0.668 nan 8.290 nan 0.000 0.607 85 A N -1.103 121.731 122.820 0.025 0.000 2.132 85 A HA 0.403 4.723 4.320 0.000 0.000 0.213 85 A C 1.529 179.132 177.584 0.032 0.000 1.154 85 A CA 1.839 53.886 52.037 0.017 0.000 0.753 85 A CB -0.655 18.355 19.000 0.017 0.000 0.826 85 A HN 1.033 nan 8.150 nan 0.000 0.469 86 T N -4.324 110.269 114.554 0.064 0.000 2.870 86 T HA 0.388 4.738 4.350 0.000 0.000 0.277 86 T C 0.920 175.689 174.700 0.116 0.000 1.000 86 T CA 0.419 62.575 62.100 0.094 0.000 0.982 86 T CB 0.935 69.875 68.868 0.121 0.000 1.249 86 T HN 0.280 nan 8.240 nan 0.000 0.589 87 T N -2.531 112.108 114.554 0.141 0.000 3.148 87 T HA 0.042 4.392 4.350 0.000 0.000 0.253 87 T C 1.490 176.214 174.700 0.039 0.000 1.134 87 T CA 0.755 62.892 62.100 0.061 0.000 1.051 87 T CB -0.876 68.015 68.868 0.038 0.000 0.959 87 T HN 0.805 nan 8.240 nan 0.000 0.525 88 H N 0.973 120.127 119.070 0.140 0.000 2.325 88 H HA -0.237 4.319 4.556 0.000 0.000 0.293 88 H C 1.754 177.136 175.328 0.090 0.000 1.106 88 H CA 2.415 58.581 56.048 0.197 0.000 1.247 88 H CB -0.831 29.016 29.762 0.141 0.000 1.359 88 H HN 0.554 nan 8.280 nan 0.000 0.488 89 Y N 1.412 121.677 120.300 -0.059 0.000 2.096 89 Y HA -0.352 4.198 4.550 0.000 0.000 0.278 89 Y C 2.082 177.847 175.900 -0.224 0.000 1.192 89 Y CA 2.295 60.315 58.100 -0.135 0.000 1.143 89 Y CB -0.555 37.865 38.460 -0.068 0.000 0.963 89 Y HN 0.338 nan 8.280 nan 0.000 0.505 90 D N -0.527 119.745 120.400 -0.212 0.000 2.103 90 D HA -0.242 4.398 4.640 0.000 0.000 0.190 90 D C 2.022 178.027 176.300 -0.492 0.000 0.997 90 D CA 2.278 56.021 54.000 -0.429 0.000 0.833 90 D CB -0.905 39.554 40.800 -0.569 0.000 0.961 90 D HN 0.477 nan 8.370 nan 0.000 0.447 91 Y N 0.874 121.127 120.300 -0.079 0.000 2.145 91 Y HA -0.123 4.427 4.550 0.000 0.000 0.286 91 Y C 2.677 178.537 175.900 -0.067 0.000 1.145 91 Y CA 0.229 58.300 58.100 -0.048 0.000 1.148 91 Y CB -1.158 37.306 38.460 0.006 0.000 0.981 91 Y HN -0.155 nan 8.280 nan 0.000 0.507 92 V N -1.261 118.609 119.914 -0.074 0.000 2.287 92 V HA -0.343 3.777 4.120 0.000 0.000 0.248 92 V C 2.454 178.453 176.094 -0.157 0.000 1.053 92 V CA 1.806 64.069 62.300 -0.062 0.000 1.027 92 V CB -1.132 30.549 31.823 -0.236 0.000 0.646 92 V HN 0.545 nan 8.190 nan 0.000 0.447 93 C N -0.048 119.071 119.300 -0.301 0.000 2.432 93 C HA -0.128 4.332 4.460 0.000 0.000 0.277 93 C C 2.744 177.628 174.990 -0.177 0.000 1.249 93 C CA 0.953 59.802 59.018 -0.282 0.000 1.725 93 C CB -1.444 25.994 27.740 -0.505 0.000 2.028 93 C HN 0.621 nan 8.230 nan 0.000 0.477 94 N N 0.758 119.354 118.700 -0.174 0.000 2.039 94 N HA -0.121 4.619 4.740 0.000 0.000 0.193 94 N C 1.698 177.120 175.510 -0.147 0.000 1.044 94 N CA 1.293 54.264 53.050 -0.132 0.000 0.847 94 N CB -0.453 37.987 38.487 -0.077 0.000 1.030 94 N HN 0.515 nan 8.380 nan 0.000 0.422 95 E N 1.236 121.341 120.200 -0.158 0.000 2.118 95 E HA -0.109 4.241 4.350 0.000 0.000 0.195 95 E C 1.913 178.325 176.600 -0.314 0.000 0.992 95 E CA 0.750 56.977 56.400 -0.289 0.000 0.804 95 E CB -0.429 28.940 29.700 -0.552 0.000 0.741 95 E HN 0.331 nan 8.360 nan 0.000 0.458 96 A N 1.496 124.166 122.820 -0.249 0.000 1.845 96 A HA -0.121 4.199 4.320 0.000 0.000 0.215 96 A C 2.457 179.981 177.584 -0.100 0.000 1.195 96 A CA 2.478 54.431 52.037 -0.141 0.000 0.616 96 A CB -0.866 18.114 19.000 -0.033 0.000 0.832 96 A HN 0.284 nan 8.150 nan 0.000 0.443 97 A N -0.566 122.172 122.820 -0.138 0.000 1.933 97 A HA -0.184 4.136 4.320 0.000 0.000 0.218 97 A C 2.131 179.508 177.584 -0.345 0.000 1.175 97 A CA 2.140 53.924 52.037 -0.422 0.000 0.628 97 A CB -0.458 18.197 19.000 -0.576 0.000 0.814 97 A HN 0.587 nan 8.150 nan 0.000 0.444 98 K N -0.821 119.437 120.400 -0.237 0.000 2.002 98 K HA -0.090 4.230 4.320 0.000 0.000 0.209 98 K C 2.064 178.568 176.600 -0.161 0.000 1.048 98 K CA 1.418 57.594 56.287 -0.186 0.000 0.930 98 K CB -0.517 31.892 32.500 -0.152 0.000 0.714 98 K HN 0.377 nan 8.250 nan 0.000 0.438 99 G N 0.993 109.699 108.800 -0.158 0.000 2.402 99 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 99 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 99 G C 1.481 176.324 174.900 -0.095 0.000 1.162 99 G CA 0.658 45.685 45.100 -0.121 0.000 0.777 99 G HN 0.257 nan 8.290 nan 0.000 0.539 100 I N 1.265 121.780 120.570 -0.091 0.000 2.454 100 I HA -0.163 4.007 4.170 0.000 0.000 0.254 100 I C 3.131 179.200 176.117 -0.079 0.000 1.156 100 I CA 0.832 62.103 61.300 -0.049 0.000 1.433 100 I CB -0.041 37.981 38.000 0.037 0.000 1.082 100 I HN 0.267 nan 8.210 nan 0.000 0.432 101 A N -0.235 122.504 122.820 -0.135 0.000 1.898 101 A HA -0.193 4.127 4.320 0.000 0.000 0.214 101 A C 2.269 179.796 177.584 -0.096 0.000 1.183 101 A CA 0.989 52.947 52.037 -0.131 0.000 0.622 101 A CB -0.453 18.442 19.000 -0.175 0.000 0.824 101 A HN 0.395 nan 8.150 nan 0.000 0.444 102 Q N -0.706 119.039 119.800 -0.093 0.000 2.297 102 Q HA -0.007 4.333 4.340 0.000 0.000 0.204 102 Q C 2.131 178.093 176.000 -0.062 0.000 0.962 102 Q CA 0.827 56.585 55.803 -0.074 0.000 0.879 102 Q CB -0.225 28.470 28.738 -0.071 0.000 0.947 102 Q HN 0.657 nan 8.270 nan 0.000 0.462 103 A N 0.786 123.570 122.820 -0.061 0.000 1.858 103 A HA -0.161 4.159 4.320 0.000 0.000 0.216 103 A C 2.255 179.812 177.584 -0.045 0.000 1.190 103 A CA 1.682 53.688 52.037 -0.053 0.000 0.617 103 A CB -0.989 17.982 19.000 -0.049 0.000 0.827 103 A HN 0.484 nan 8.150 nan 0.000 0.443 104 A N 0.046 122.839 122.820 -0.044 0.000 1.940 104 A HA -0.247 4.073 4.320 0.000 0.000 0.219 104 A C 2.047 179.605 177.584 -0.044 0.000 1.176 104 A CA 1.872 53.887 52.037 -0.037 0.000 0.631 104 A CB -0.928 18.050 19.000 -0.037 0.000 0.814 104 A HN 0.761 nan 8.150 nan 0.000 0.446 105 N N -0.443 118.225 118.700 -0.054 0.000 2.013 105 N HA -0.208 4.532 4.740 0.000 0.000 0.195 105 N C 1.899 177.380 175.510 -0.048 0.000 1.051 105 N CA 2.646 55.662 53.050 -0.057 0.000 0.851 105 N CB -0.258 38.193 38.487 -0.061 0.000 1.044 105 N HN 0.550 nan 8.380 nan 0.000 0.422 106 T N -3.152 111.376 114.554 -0.045 0.000 2.995 106 T HA -0.032 4.318 4.350 0.000 0.000 0.269 106 T C 1.892 176.572 174.700 -0.033 0.000 1.091 106 T CA 1.447 63.524 62.100 -0.038 0.000 1.128 106 T CB -0.311 68.533 68.868 -0.039 0.000 0.891 106 T HN 0.091 nan 8.240 nan 0.000 0.492 107 T N -0.295 114.240 114.554 -0.031 0.000 3.051 107 T HA 0.403 4.753 4.350 0.000 0.000 0.255 107 T C 1.705 176.397 174.700 -0.013 0.000 1.085 107 T CA 1.077 63.165 62.100 -0.020 0.000 1.109 107 T CB -0.785 68.073 68.868 -0.017 0.000 0.921 107 T HN 0.770 nan 8.240 nan 0.000 0.488 108 G N 0.710 109.498 108.800 -0.020 0.000 2.234 108 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 108 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 108 G C 0.252 175.152 174.900 0.000 0.000 0.987 108 G CA 0.399 45.490 45.100 -0.015 0.000 0.625 108 G HN 0.597 nan 8.290 nan 0.000 0.532 109 V N 2.132 122.050 119.914 0.007 0.000 2.509 109 V HA 0.471 4.591 4.120 0.000 0.000 0.284 109 V C -1.699 174.402 176.094 0.011 0.000 1.047 109 V CA -1.618 60.696 62.300 0.023 0.000 0.952 109 V CB 1.535 33.381 31.823 0.039 0.000 0.988 109 V HN 0.086 nan 8.190 nan 0.000 0.469 110 P HA 0.162 nan 4.420 nan 0.000 0.267 110 P C -0.838 176.462 177.300 0.001 0.000 1.205 110 P CA 0.105 63.211 63.100 0.010 0.000 0.765 110 P CB 0.539 32.253 31.700 0.023 0.000 0.828 111 V N 5.821 125.732 119.914 -0.006 0.000 2.349 111 V HA 0.215 4.335 4.120 0.000 0.000 0.284 111 V C 0.183 176.285 176.094 0.014 0.000 1.014 111 V CA -0.720 61.575 62.300 -0.008 0.000 0.826 111 V CB 1.096 32.910 31.823 -0.016 0.000 1.009 111 V HN 0.399 nan 8.190 nan 0.000 0.431 112 I N 4.722 125.299 120.570 0.011 0.000 2.533 112 I HA 0.156 4.326 4.170 0.000 0.000 0.284 112 I C 0.058 176.225 176.117 0.084 0.000 1.109 112 I CA -0.135 61.185 61.300 0.034 0.000 1.412 112 I CB 0.307 38.302 38.000 -0.007 0.000 1.396 112 I HN 0.521 nan 8.210 nan 0.000 0.543 113 F N 6.305 126.222 119.950 -0.055 0.000 2.439 113 F HA 0.494 5.021 4.527 0.000 0.000 0.356 113 F C 0.934 176.702 175.800 -0.052 0.000 1.161 113 F CA -0.914 57.052 58.000 -0.057 0.000 1.151 113 F CB 0.409 39.376 39.000 -0.054 0.000 1.222 113 F HN 0.492 nan 8.300 nan 0.000 0.558 114 G N 7.524 116.096 108.800 -0.379 0.000 4.222 114 G HA2 0.281 4.241 3.960 0.000 0.000 0.301 114 G HA3 0.281 4.241 3.960 0.000 0.000 0.301 114 G C -0.133 174.479 174.900 -0.480 0.000 1.171 114 G CA -0.256 44.608 45.100 -0.392 0.000 0.937 114 G HN 0.536 nan 8.290 nan 0.000 0.557 115 I N 1.528 121.571 120.570 -0.878 0.000 2.304 115 I HA 0.165 4.335 4.170 0.000 0.000 0.291 115 I C -0.039 175.810 176.117 -0.447 0.000 1.018 115 I CA -0.697 60.266 61.300 -0.563 0.000 1.260 115 I CB 1.937 39.678 38.000 -0.433 0.000 1.390 115 I HN -0.236 nan 8.210 nan 0.000 0.475 116 V N 5.990 125.774 119.914 -0.217 0.000 2.439 116 V HA 0.125 4.245 4.120 0.000 0.000 0.271 116 V C 0.550 176.625 176.094 -0.031 0.000 1.040 116 V CA -0.101 62.135 62.300 -0.106 0.000 1.002 116 V CB 0.967 32.764 31.823 -0.044 0.000 1.000 116 V HN 0.828 nan 8.190 nan 0.000 0.477 117 T N 1.233 115.795 114.554 0.013 0.000 2.842 117 T HA 0.625 4.975 4.350 0.000 0.000 0.308 117 T C -0.147 174.671 174.700 0.197 0.000 1.041 117 T CA -0.556 61.615 62.100 0.118 0.000 0.964 117 T CB 1.133 70.041 68.868 0.067 0.000 0.972 117 T HN 0.744 nan 8.240 nan 0.000 0.460 118 T N 0.120 114.799 114.554 0.208 0.000 2.910 118 T HA 0.559 4.909 4.350 0.000 0.000 0.287 118 T C 0.539 175.250 174.700 0.018 0.000 1.050 118 T CA -0.891 61.275 62.100 0.110 0.000 1.011 118 T CB 1.874 70.783 68.868 0.069 0.000 1.195 118 T HN 0.294 nan 8.240 nan 0.000 0.540 119 E N 0.755 120.929 120.200 -0.043 0.000 2.318 119 E HA 0.138 4.488 4.350 0.000 0.000 0.193 119 E C 0.166 176.719 176.600 -0.079 0.000 0.998 119 E CA 0.629 56.955 56.400 -0.124 0.000 0.859 119 E CB -0.060 29.585 29.700 -0.092 0.000 0.812 119 E HN 0.805 nan 8.360 nan 0.000 0.492 120 N N -1.777 116.909 118.700 -0.024 0.000 3.020 120 N HA 0.222 4.962 4.740 0.000 0.000 0.248 120 N C 0.389 175.912 175.510 0.021 0.000 1.480 120 N CA -0.636 52.410 53.050 -0.007 0.000 0.874 120 N CB 0.305 38.785 38.487 -0.013 0.000 1.433 120 N HN -0.264 nan 8.380 nan 0.000 0.530 121 I N -0.313 120.269 120.570 0.020 0.000 2.264 121 I HA -0.218 3.952 4.170 0.000 0.000 0.248 121 I C 2.217 178.359 176.117 0.042 0.000 1.111 121 I CA 1.403 62.722 61.300 0.032 0.000 1.382 121 I CB -0.210 37.787 38.000 -0.005 0.000 1.060 121 I HN 0.706 nan 8.210 nan 0.000 0.418 122 E N 0.765 120.982 120.200 0.027 0.000 2.077 122 E HA -0.273 4.077 4.350 0.000 0.000 0.193 122 E C 2.178 178.800 176.600 0.038 0.000 0.989 122 E CA 1.334 57.753 56.400 0.032 0.000 0.800 122 E CB 0.028 29.739 29.700 0.019 0.000 0.746 122 E HN 0.573 nan 8.360 nan 0.000 0.452 123 Q N -0.441 119.378 119.800 0.032 0.000 2.224 123 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 123 Q C 2.016 178.042 176.000 0.043 0.000 0.970 123 Q CA 0.930 56.752 55.803 0.032 0.000 0.865 123 Q CB 0.011 28.764 28.738 0.026 0.000 0.922 123 Q HN 0.238 nan 8.270 nan 0.000 0.445 124 A N 1.215 124.070 122.820 0.058 0.000 1.854 124 A HA -0.131 4.189 4.320 0.000 0.000 0.214 124 A C 2.028 179.659 177.584 0.078 0.000 1.192 124 A CA 0.924 53.005 52.037 0.074 0.000 0.611 124 A CB -0.541 18.520 19.000 0.101 0.000 0.832 124 A HN 0.270 nan 8.150 nan 0.000 0.442 125 I N -0.494 120.133 120.570 0.095 0.000 2.361 125 I HA -0.259 3.911 4.170 0.000 0.000 0.251 125 I C 2.485 178.638 176.117 0.060 0.000 1.133 125 I CA 1.680 63.039 61.300 0.100 0.000 1.413 125 I CB -0.376 37.697 38.000 0.122 0.000 1.073 125 I HN 0.513 nan 8.210 nan 0.000 0.424 126 E N 1.226 121.455 120.200 0.048 0.000 2.118 126 E HA -0.210 4.140 4.350 0.000 0.000 0.195 126 E C 1.810 178.425 176.600 0.025 0.000 0.992 126 E CA 1.219 57.639 56.400 0.033 0.000 0.804 126 E CB 0.146 29.863 29.700 0.029 0.000 0.741 126 E HN 0.418 nan 8.360 nan 0.000 0.458 127 R N -1.129 119.385 120.500 0.024 0.000 2.427 127 R HA 0.265 4.605 4.340 0.000 0.000 0.262 127 R C 0.309 176.613 176.300 0.006 0.000 0.943 127 R CA 0.366 56.472 56.100 0.011 0.000 1.081 127 R CB 1.089 31.392 30.300 0.005 0.000 1.166 127 R HN -0.048 nan 8.270 nan 0.000 0.534 128 A N 0.574 123.404 122.820 0.017 0.000 2.701 128 A HA 0.494 4.814 4.320 0.000 0.000 0.297 128 A C 0.716 178.302 177.584 0.004 0.000 1.197 128 A CA -0.001 52.042 52.037 0.010 0.000 0.963 128 A CB 0.266 19.283 19.000 0.027 0.000 1.175 128 A HN 0.274 nan 8.150 nan 0.000 0.531 129 G N -0.829 107.973 108.800 0.004 0.000 2.245 129 G HA2 -0.014 3.946 3.960 0.000 0.000 0.130 129 G HA3 -0.014 3.946 3.960 0.000 0.000 0.130 129 G C 0.080 174.985 174.900 0.009 0.000 1.040 129 G CA 0.177 45.279 45.100 0.002 0.000 0.713 129 G HN 0.607 nan 8.290 nan 0.000 0.488 130 T N -0.717 113.845 114.554 0.013 0.000 2.501 130 T HA 0.384 4.734 4.350 0.000 0.000 0.201 130 T C 1.696 176.405 174.700 0.015 0.000 0.734 130 T CA 0.109 62.219 62.100 0.017 0.000 1.356 130 T CB 0.412 69.295 68.868 0.026 0.000 1.754 130 T HN -0.008 nan 8.240 nan 0.000 0.455 131 K N 1.733 122.143 120.400 0.017 0.000 2.034 131 K HA -0.087 4.233 4.320 0.000 0.000 0.214 131 K C 1.940 178.547 176.600 0.012 0.000 1.051 131 K CA 1.826 58.121 56.287 0.014 0.000 0.931 131 K CB -0.824 31.685 32.500 0.015 0.000 0.715 131 K HN 0.505 nan 8.250 nan 0.000 0.446 132 A N 0.846 123.673 122.820 0.012 0.000 2.302 132 A HA 0.372 4.692 4.320 0.000 0.000 0.219 132 A C 0.905 178.493 177.584 0.006 0.000 1.243 132 A CA 0.822 52.865 52.037 0.009 0.000 0.856 132 A CB -0.390 18.616 19.000 0.010 0.000 0.893 132 A HN 0.480 nan 8.150 nan 0.000 0.491 133 G N -0.143 108.661 108.800 0.007 0.000 2.568 133 G HA2 -0.176 3.784 3.960 0.000 0.000 0.222 133 G HA3 -0.176 3.784 3.960 0.000 0.000 0.222 133 G C -0.516 174.384 174.900 -0.000 0.000 1.321 133 G CA -0.120 44.983 45.100 0.004 0.000 0.893 133 G HN 0.715 nan 8.290 nan 0.000 0.569 134 N N 0.293 118.989 118.700 -0.006 0.000 2.483 134 N HA 0.292 5.032 4.740 0.000 0.000 0.267 134 N C 1.003 176.497 175.510 -0.026 0.000 0.998 134 N CA -0.354 52.688 53.050 -0.013 0.000 0.918 134 N CB 1.583 40.062 38.487 -0.012 0.000 1.215 134 N HN 0.710 nan 8.380 nan 0.000 0.500 135 K N 2.048 122.427 120.400 -0.035 0.000 2.211 135 K HA -0.097 4.223 4.320 0.000 0.000 0.204 135 K C 1.542 178.102 176.600 -0.067 0.000 1.047 135 K CA 1.590 57.844 56.287 -0.055 0.000 0.935 135 K CB -0.040 32.414 32.500 -0.076 0.000 0.728 135 K HN 0.669 nan 8.250 nan 0.000 0.452 136 G N 0.245 109.009 108.800 -0.061 0.000 2.418 136 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 136 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 136 G C 1.437 176.300 174.900 -0.063 0.000 1.158 136 G CA 0.767 45.826 45.100 -0.068 0.000 0.771 136 G HN 0.176 nan 8.290 nan 0.000 0.545 137 V N 1.473 121.359 119.914 -0.046 0.000 2.343 137 V HA -0.148 3.972 4.120 0.000 0.000 0.247 137 V C 2.539 178.598 176.094 -0.058 0.000 1.051 137 V CA 2.115 64.390 62.300 -0.043 0.000 1.036 137 V CB -0.375 31.439 31.823 -0.016 0.000 0.654 137 V HN 0.303 nan 8.190 nan 0.000 0.451 138 D N -0.633 119.738 120.400 -0.048 0.000 2.144 138 D HA -0.152 4.488 4.640 0.000 0.000 0.199 138 D C 2.145 178.409 176.300 -0.060 0.000 0.984 138 D CA 1.607 55.579 54.000 -0.046 0.000 0.834 138 D CB -0.300 40.479 40.800 -0.034 0.000 0.955 138 D HN 0.458 nan 8.370 nan 0.000 0.465 139 C N 1.001 120.259 119.300 -0.070 0.000 2.457 139 C HA 0.077 4.537 4.460 0.000 0.000 0.278 139 C C 2.920 177.861 174.990 -0.082 0.000 1.309 139 C CA 0.480 59.455 59.018 -0.072 0.000 1.735 139 C CB -0.836 26.852 27.740 -0.087 0.000 1.992 139 C HN 0.357 nan 8.230 nan 0.000 0.493 140 A N 0.569 123.330 122.820 -0.098 0.000 1.865 140 A HA -0.129 4.191 4.320 0.000 0.000 0.217 140 A C 2.273 179.759 177.584 -0.163 0.000 1.191 140 A CA 2.274 54.240 52.037 -0.119 0.000 0.623 140 A CB -0.871 18.056 19.000 -0.122 0.000 0.826 140 A HN 0.343 nan 8.150 nan 0.000 0.444 141 V N -0.075 119.719 119.914 -0.199 0.000 2.332 141 V HA -0.239 3.881 4.120 0.000 0.000 0.248 141 V C 2.775 178.798 176.094 -0.117 0.000 1.055 141 V CA 2.385 64.545 62.300 -0.233 0.000 1.038 141 V CB -0.841 30.876 31.823 -0.177 0.000 0.651 141 V HN 0.558 nan 8.190 nan 0.000 0.450 142 S N -0.173 115.482 115.700 -0.074 0.000 2.402 142 S HA -0.111 4.359 4.470 0.000 0.000 0.229 142 S C 2.206 176.787 174.600 -0.030 0.000 1.021 142 S CA 1.246 59.425 58.200 -0.036 0.000 0.974 142 S CB -0.395 62.793 63.200 -0.021 0.000 0.800 142 S HN 0.657 nan 8.310 nan 0.000 0.484 143 A N 1.711 124.503 122.820 -0.046 0.000 1.877 143 A HA -0.062 4.258 4.320 0.000 0.000 0.216 143 A C 2.047 179.617 177.584 -0.024 0.000 1.186 143 A CA 1.235 53.252 52.037 -0.034 0.000 0.620 143 A CB -0.746 18.225 19.000 -0.048 0.000 0.822 143 A HN 0.471 nan 8.150 nan 0.000 0.443 144 I N -0.718 119.824 120.570 -0.047 0.000 2.127 144 I HA -0.292 3.878 4.170 0.000 0.000 0.241 144 I C 2.637 178.752 176.117 -0.003 0.000 1.075 144 I CA 1.950 63.234 61.300 -0.027 0.000 1.334 144 I CB -0.440 37.526 38.000 -0.056 0.000 1.040 144 I HN 0.549 nan 8.210 nan 0.000 0.405 145 E N 0.752 120.947 120.200 -0.008 0.000 2.049 145 E HA -0.272 4.078 4.350 0.000 0.000 0.198 145 E C 2.356 178.971 176.600 0.026 0.000 1.007 145 E CA 1.541 57.948 56.400 0.012 0.000 0.809 145 E CB 0.049 29.756 29.700 0.011 0.000 0.749 145 E HN 0.257 nan 8.360 nan 0.000 0.450 146 M N 0.240 119.856 119.600 0.026 0.000 2.213 146 M HA -0.131 4.349 4.480 0.000 0.000 0.263 146 M C 2.330 178.663 176.300 0.054 0.000 1.062 146 M CA 1.429 56.757 55.300 0.046 0.000 1.105 146 M CB -1.162 31.459 32.600 0.034 0.000 1.385 146 M HN 0.235 nan 8.290 nan 0.000 0.417 147 A N 0.687 123.529 122.820 0.038 0.000 1.858 147 A HA -0.189 4.131 4.320 0.000 0.000 0.216 147 A C 2.021 179.629 177.584 0.039 0.000 1.190 147 A CA 2.032 54.094 52.037 0.041 0.000 0.617 147 A CB -1.076 17.944 19.000 0.032 0.000 0.827 147 A HN 0.628 nan 8.150 nan 0.000 0.443 148 N N -0.507 118.210 118.700 0.029 0.000 2.120 148 N HA -0.146 4.594 4.740 0.000 0.000 0.188 148 N C 1.683 177.197 175.510 0.007 0.000 1.024 148 N CA 1.277 54.336 53.050 0.016 0.000 0.852 148 N CB -0.235 38.260 38.487 0.013 0.000 1.003 148 N HN 0.399 nan 8.380 nan 0.000 0.424 149 L N 1.568 122.807 121.223 0.027 0.000 2.131 149 L HA -0.111 4.229 4.340 0.000 0.000 0.210 149 L C 1.556 178.457 176.870 0.052 0.000 1.092 149 L CA 1.591 56.446 54.840 0.024 0.000 0.759 149 L CB -0.643 41.474 42.059 0.096 0.000 0.903 149 L HN 0.194 nan 8.230 nan 0.000 0.435 150 N N -0.852 117.925 118.700 0.128 0.000 2.453 150 N HA -0.170 4.570 4.740 0.000 0.000 0.183 150 N C 1.794 177.369 175.510 0.109 0.000 1.041 150 N CA 0.328 53.502 53.050 0.207 0.000 0.900 150 N CB 0.053 38.627 38.487 0.145 0.000 0.961 150 N HN 0.431 nan 8.380 nan 0.000 0.443 151 R N -0.129 120.381 120.500 0.016 0.000 2.092 151 R HA 0.038 4.378 4.340 0.000 0.000 0.231 151 R C 1.899 178.149 176.300 -0.083 0.000 1.119 151 R CA 1.050 57.140 56.100 -0.017 0.000 0.970 151 R CB -0.039 30.244 30.300 -0.027 0.000 0.864 151 R HN 0.101 nan 8.270 nan 0.000 0.440 152 S N 0.252 115.823 115.700 -0.216 0.000 2.547 152 S HA -0.021 4.449 4.470 0.000 0.000 0.235 152 S C -0.224 174.039 174.600 -0.561 0.000 0.980 152 S CA 0.728 58.680 58.200 -0.413 0.000 0.941 152 S CB -0.011 62.842 63.200 -0.579 0.000 0.763 152 S HN 0.087 nan 8.310 nan 0.000 0.532 153 F N 2.422 122.371 119.950 -0.002 0.000 2.359 153 F HA 0.452 4.979 4.527 0.000 0.000 0.370 153 F C 0.546 176.345 175.800 -0.003 0.000 1.077 153 F CA -1.136 56.862 58.000 -0.003 0.000 1.136 153 F CB 0.067 39.065 39.000 -0.003 0.000 1.387 153 F HN -0.095 nan 8.300 nan 0.000 0.468 154 E N 0.000 120.279 120.200 0.132 0.000 2.725 154 E HA 0.000 4.350 4.350 0.000 0.000 0.291 154 E CA 0.000 56.448 56.400 0.080 0.000 0.976 154 E CB 0.000 29.752 29.700 0.086 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440