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_I 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 N N 1.906 120.608 118.700 0.003 0.000 2.446 2 N HA 0.519 5.259 4.740 -0.000 0.000 0.265 2 N C -1.427 174.082 175.510 -0.001 0.000 0.975 2 N CA -0.468 52.581 53.050 -0.001 0.000 0.928 2 N CB 1.787 40.272 38.487 -0.004 0.000 1.160 2 N HN 0.436 nan 8.380 nan 0.000 0.495 3 I N 2.827 123.394 120.570 -0.005 0.000 2.428 3 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 3 I C 0.615 176.721 176.117 -0.018 0.000 1.019 3 I CA -0.525 60.772 61.300 -0.004 0.000 1.351 3 I CB 0.525 38.524 38.000 -0.002 0.000 1.412 3 I HN 0.325 nan 8.210 nan 0.000 0.513 4 I N 6.118 126.678 120.570 -0.016 0.000 2.410 4 I HA 0.357 4.527 4.170 -0.000 0.000 0.286 4 I C 0.078 176.181 176.117 -0.024 0.000 1.009 4 I CA -0.400 60.870 61.300 -0.049 0.000 1.111 4 I CB 1.453 39.408 38.000 -0.074 0.000 1.262 4 I HN 0.588 nan 8.210 nan 0.000 0.443 5 Q N 3.339 123.120 119.800 -0.033 0.000 3.156 5 Q HA 0.807 5.147 4.340 -0.000 0.000 0.301 5 Q C -0.350 175.642 176.000 -0.014 0.000 1.026 5 Q CA -1.165 54.633 55.803 -0.009 0.000 0.827 5 Q CB 2.667 31.404 28.738 -0.003 0.000 1.490 5 Q HN 0.744 nan 8.270 nan 0.000 0.492 6 G N 1.535 110.337 108.800 0.004 0.000 2.733 6 G HA2 0.286 4.246 3.960 -0.000 0.000 0.289 6 G HA3 0.286 4.246 3.960 -0.000 0.000 0.289 6 G C -1.141 173.768 174.900 0.014 0.000 1.473 6 G CA -0.583 44.522 45.100 0.007 0.000 1.123 6 G HN 0.528 nan 8.290 nan 0.000 0.544 7 N N 1.749 120.457 118.700 0.014 0.000 2.379 7 N HA 0.204 4.944 4.740 -0.000 0.000 0.260 7 N C 0.054 175.590 175.510 0.043 0.000 1.254 7 N CA -0.687 52.378 53.050 0.025 0.000 0.958 7 N CB 1.427 39.926 38.487 0.019 0.000 1.208 7 N HN 0.152 nan 8.380 nan 0.000 0.532 8 L N 0.942 122.207 121.223 0.070 0.000 2.851 8 L HA 0.270 4.609 4.340 -0.000 0.000 0.237 8 L C -0.117 176.856 176.870 0.171 0.000 1.257 8 L CA -0.260 54.660 54.840 0.133 0.000 1.061 8 L CB -0.934 41.254 42.059 0.214 0.000 1.372 8 L HN 0.309 nan 8.230 nan 0.000 0.493 9 V N 0.464 120.432 119.914 0.091 0.000 2.353 9 V HA 0.320 4.440 4.120 -0.000 0.000 0.264 9 V C 1.528 177.665 176.094 0.072 0.000 1.049 9 V CA -0.039 62.305 62.300 0.074 0.000 0.896 9 V CB 1.066 32.911 31.823 0.037 0.000 1.025 9 V HN 0.518 nan 8.190 nan 0.000 0.475 10 G N 3.120 111.979 108.800 0.098 0.000 2.813 10 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.209 10 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.209 10 G C 0.774 175.705 174.900 0.052 0.000 1.150 10 G CA 0.033 45.178 45.100 0.074 0.000 0.785 10 G HN 0.589 nan 8.290 nan 0.000 0.535 11 T N 1.056 115.636 114.554 0.044 0.000 2.866 11 T HA 0.357 4.707 4.350 -0.000 0.000 0.293 11 T C 1.566 176.281 174.700 0.025 0.000 1.005 11 T CA 1.350 63.469 62.100 0.030 0.000 1.162 11 T CB 0.521 69.402 68.868 0.021 0.000 0.968 11 T HN 0.911 nan 8.240 nan 0.000 0.530 12 G N 2.773 111.587 108.800 0.023 0.000 2.199 12 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 12 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 12 G C 0.176 175.090 174.900 0.022 0.000 0.982 12 G CA -0.175 44.937 45.100 0.018 0.000 0.632 12 G HN 0.668 nan 8.290 nan 0.000 0.529 13 L N 0.117 121.358 121.223 0.030 0.000 2.417 13 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 13 L C 0.721 177.620 176.870 0.049 0.000 1.158 13 L CA -0.260 54.602 54.840 0.037 0.000 0.819 13 L CB 1.127 43.209 42.059 0.037 0.000 1.112 13 L HN 0.049 nan 8.230 nan 0.000 0.458 14 K N 3.121 123.562 120.400 0.068 0.000 2.425 14 K HA 0.498 4.818 4.320 -0.000 0.000 0.259 14 K C -1.175 175.547 176.600 0.202 0.000 0.978 14 K CA -0.561 55.793 56.287 0.112 0.000 0.883 14 K CB 1.027 33.563 32.500 0.061 0.000 1.110 14 K HN 0.309 nan 8.250 nan 0.000 0.436 15 I N 2.472 123.148 120.570 0.176 0.000 2.441 15 I HA 0.391 4.561 4.170 -0.000 0.000 0.295 15 I C 0.639 176.743 176.117 -0.022 0.000 0.994 15 I CA -0.712 60.643 61.300 0.091 0.000 1.144 15 I CB 1.475 39.482 38.000 0.011 0.000 1.314 15 I HN 0.647 nan 8.210 nan 0.000 0.445 16 G N 6.412 115.013 108.800 -0.332 0.000 2.415 16 G HA2 0.773 4.733 3.960 -0.000 0.000 0.327 16 G HA3 0.773 4.733 3.960 -0.000 0.000 0.327 16 G C -0.847 173.824 174.900 -0.382 0.000 1.182 16 G CA -0.395 44.277 45.100 -0.713 0.000 0.924 16 G HN 0.460 nan 8.290 nan 0.000 0.470 17 I N 1.433 121.819 120.570 -0.307 0.000 2.498 17 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 17 I C -0.710 175.248 176.117 -0.265 0.000 1.032 17 I CA -1.078 60.073 61.300 -0.247 0.000 1.073 17 I CB 2.596 40.467 38.000 -0.215 0.000 1.251 17 I HN 0.078 nan 8.210 nan 0.000 0.426 18 V N 6.757 126.527 119.914 -0.240 0.000 2.378 18 V HA 0.445 4.565 4.120 -0.000 0.000 0.288 18 V C -0.167 175.757 176.094 -0.283 0.000 1.016 18 V CA -0.628 61.536 62.300 -0.227 0.000 0.840 18 V CB 1.831 33.579 31.823 -0.126 0.000 0.994 18 V HN 0.416 nan 8.190 nan 0.000 0.431 19 V N 3.263 122.900 119.914 -0.461 0.000 2.555 19 V HA 0.753 4.873 4.120 -0.000 0.000 0.302 19 V C 0.743 176.676 176.094 -0.269 0.000 1.038 19 V CA -0.545 61.427 62.300 -0.546 0.000 0.887 19 V CB 1.970 33.067 31.823 -1.210 0.000 0.991 19 V HN 0.898 nan 8.190 nan 0.000 0.434 20 G N 2.386 111.172 108.800 -0.023 0.000 2.372 20 G HA2 0.394 4.354 3.960 -0.000 0.000 0.283 20 G HA3 0.394 4.354 3.960 -0.000 0.000 0.283 20 G C 0.564 175.726 174.900 0.437 0.000 1.177 20 G CA -0.509 44.715 45.100 0.206 0.000 0.842 20 G HN 0.774 nan 8.290 nan 0.000 0.503 21 R N 1.252 122.052 120.500 0.499 0.000 2.115 21 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 21 R C 0.494 176.978 176.300 0.306 0.000 1.100 21 R CA 0.064 56.417 56.100 0.422 0.000 0.980 21 R CB -0.101 30.330 30.300 0.218 0.000 0.875 21 R HN 0.456 nan 8.270 nan 0.000 0.445 22 F N 3.216 123.275 119.950 0.182 0.000 2.602 22 F HA -0.090 4.437 4.527 -0.000 0.000 0.385 22 F C 0.618 176.509 175.800 0.152 0.000 1.063 22 F CA 0.317 58.403 58.000 0.144 0.000 1.233 22 F CB 0.179 39.260 39.000 0.136 0.000 1.067 22 F HN 0.182 nan 8.300 nan 0.000 0.564 23 N N 2.590 121.472 118.700 0.304 0.000 2.747 23 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 23 N C 0.887 176.559 175.510 0.271 0.000 1.107 23 N CA 1.045 54.278 53.050 0.306 0.000 0.707 23 N CB -1.087 37.633 38.487 0.389 0.000 1.054 23 N HN 0.809 nan 8.380 nan 0.000 0.555 24 D N -0.598 119.939 120.400 0.229 0.000 2.271 24 D HA -0.201 4.439 4.640 -0.000 0.000 0.207 24 D C 1.563 177.984 176.300 0.201 0.000 0.983 24 D CA 0.546 54.686 54.000 0.234 0.000 0.878 24 D CB -0.693 40.191 40.800 0.140 0.000 0.920 24 D HN 0.518 nan 8.370 nan 0.000 0.479 25 F N 1.010 121.002 119.950 0.070 0.000 2.161 25 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 25 F C 2.012 177.852 175.800 0.066 0.000 1.089 25 F CA 1.285 59.316 58.000 0.052 0.000 1.282 25 F CB 0.115 39.138 39.000 0.037 0.000 1.010 25 F HN -0.119 nan 8.300 nan 0.000 0.485 26 I N -0.348 120.368 120.570 0.244 0.000 2.681 26 I HA -0.130 4.040 4.170 -0.000 0.000 0.247 26 I C 2.656 178.829 176.117 0.092 0.000 1.091 26 I CA 1.585 62.975 61.300 0.150 0.000 1.442 26 I CB -1.793 36.326 38.000 0.197 0.000 1.219 26 I HN 0.181 nan 8.210 nan 0.000 0.451 27 T N 0.114 114.752 114.554 0.140 0.000 2.778 27 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 27 T C 2.041 176.815 174.700 0.124 0.000 1.050 27 T CA 2.044 64.214 62.100 0.116 0.000 1.137 27 T CB -0.874 68.093 68.868 0.166 0.000 0.860 27 T HN 0.404 nan 8.240 nan 0.000 0.468 28 S N 1.685 117.495 115.700 0.183 0.000 2.382 28 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 28 S C 2.069 176.708 174.600 0.065 0.000 1.027 28 S CA 0.572 58.887 58.200 0.192 0.000 0.991 28 S CB -0.385 62.900 63.200 0.142 0.000 0.823 28 S HN 0.339 nan 8.310 nan 0.000 0.469 29 K N 1.283 121.683 120.400 0.001 0.000 2.217 29 K HA 0.239 4.559 4.320 -0.000 0.000 0.202 29 K C 2.037 178.629 176.600 -0.014 0.000 1.051 29 K CA 0.556 56.826 56.287 -0.028 0.000 0.952 29 K CB -0.648 31.814 32.500 -0.065 0.000 0.736 29 K HN 0.452 nan 8.250 nan 0.000 0.453 30 L N 0.218 121.436 121.223 -0.008 0.000 2.044 30 L HA -0.159 4.181 4.340 -0.000 0.000 0.205 30 L C 2.336 179.181 176.870 -0.042 0.000 1.075 30 L CA 0.486 55.308 54.840 -0.030 0.000 0.747 30 L CB -0.448 41.587 42.059 -0.040 0.000 0.903 30 L HN 0.075 nan 8.230 nan 0.000 0.435 31 L N 0.134 121.334 121.223 -0.038 0.000 1.989 31 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 31 L C 2.822 179.679 176.870 -0.021 0.000 1.071 31 L CA 2.372 57.179 54.840 -0.055 0.000 0.749 31 L CB -0.744 41.291 42.059 -0.041 0.000 0.890 31 L HN 0.372 nan 8.230 nan 0.000 0.431 32 S N -1.058 114.646 115.700 0.007 0.000 2.399 32 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 32 S C 2.099 176.697 174.600 -0.003 0.000 1.022 32 S CA 0.809 59.014 58.200 0.009 0.000 0.983 32 S CB -1.589 61.618 63.200 0.013 0.000 0.803 32 S HN 0.527 nan 8.310 nan 0.000 0.480 33 G N 1.493 110.285 108.800 -0.012 0.000 2.402 33 G HA2 0.101 4.061 3.960 -0.000 0.000 0.216 33 G HA3 0.101 4.061 3.960 -0.000 0.000 0.216 33 G C 1.687 176.575 174.900 -0.019 0.000 1.162 33 G CA 0.769 45.861 45.100 -0.014 0.000 0.777 33 G HN 0.778 nan 8.290 nan 0.000 0.539 34 A N 0.804 123.603 122.820 -0.035 0.000 1.902 34 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 34 A C 2.144 179.708 177.584 -0.032 0.000 1.181 34 A CA 2.042 54.050 52.037 -0.048 0.000 0.623 34 A CB -0.508 18.449 19.000 -0.071 0.000 0.818 34 A HN 0.509 nan 8.150 nan 0.000 0.443 35 E N -0.021 120.166 120.200 -0.021 0.000 2.023 35 E HA -0.310 4.040 4.350 -0.000 0.000 0.196 35 E C 1.761 178.368 176.600 0.012 0.000 1.003 35 E CA 1.747 58.144 56.400 -0.004 0.000 0.809 35 E CB -0.339 29.364 29.700 0.006 0.000 0.755 35 E HN 0.577 nan 8.360 nan 0.000 0.449 36 D N -0.252 120.157 120.400 0.015 0.000 2.133 36 D HA -0.189 4.451 4.640 -0.000 0.000 0.195 36 D C 1.892 178.223 176.300 0.051 0.000 0.997 36 D CA 2.036 56.053 54.000 0.028 0.000 0.840 36 D CB -0.218 40.595 40.800 0.023 0.000 0.947 36 D HN 0.332 nan 8.370 nan 0.000 0.452 37 A N 0.074 122.920 122.820 0.043 0.000 1.883 37 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 37 A C 2.425 180.070 177.584 0.103 0.000 1.186 37 A CA 1.394 53.476 52.037 0.075 0.000 0.624 37 A CB -0.975 18.016 19.000 -0.014 0.000 0.822 37 A HN 0.382 nan 8.150 nan 0.000 0.444 38 L N -0.594 120.642 121.223 0.023 0.000 2.017 38 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 38 L C 2.658 179.579 176.870 0.085 0.000 1.073 38 L CA 1.265 56.121 54.840 0.026 0.000 0.745 38 L CB -0.622 41.437 42.059 -0.000 0.000 0.894 38 L HN 0.398 nan 8.230 nan 0.000 0.432 39 L N -0.564 120.699 121.223 0.066 0.000 1.989 39 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 39 L C 2.671 179.583 176.870 0.070 0.000 1.071 39 L CA 1.413 56.288 54.840 0.059 0.000 0.749 39 L CB -0.640 41.443 42.059 0.040 0.000 0.890 39 L HN 0.248 nan 8.230 nan 0.000 0.431 40 R N -0.845 119.706 120.500 0.085 0.000 2.341 40 R HA -0.124 4.216 4.340 -0.000 0.000 0.213 40 R C 1.189 177.484 176.300 -0.009 0.000 1.082 40 R CA 0.677 56.803 56.100 0.043 0.000 1.017 40 R CB -0.264 30.059 30.300 0.039 0.000 0.860 40 R HN 0.470 nan 8.270 nan 0.000 0.473 41 H N -1.478 117.593 119.070 0.002 0.000 2.549 41 H HA 0.188 4.744 4.556 -0.000 0.000 0.279 41 H C 1.115 176.445 175.328 0.004 0.000 1.018 41 H CA 0.647 56.697 56.048 0.002 0.000 1.175 41 H CB 1.212 30.975 29.762 0.002 0.000 1.485 41 H HN 0.389 nan 8.280 nan 0.000 0.543 42 G N -0.093 108.757 108.800 0.083 0.000 2.179 42 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 42 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 42 G C 0.002 174.932 174.900 0.051 0.000 0.990 42 G CA 0.135 45.266 45.100 0.052 0.000 0.646 42 G HN 0.193 nan 8.290 nan 0.000 0.517 43 V N 1.470 121.421 119.914 0.062 0.000 2.614 43 V HA 0.441 4.561 4.120 -0.000 0.000 0.291 43 V C 0.574 176.692 176.094 0.039 0.000 1.049 43 V CA 0.154 62.482 62.300 0.047 0.000 1.038 43 V CB 1.613 33.463 31.823 0.045 0.000 0.980 43 V HN 0.410 nan 8.190 nan 0.000 0.481 44 D N 2.941 123.362 120.400 0.034 0.000 2.312 44 D HA 0.101 4.741 4.640 -0.000 0.000 0.252 44 D C 1.296 177.616 176.300 0.033 0.000 1.150 44 D CA 0.274 54.292 54.000 0.030 0.000 0.870 44 D CB 1.705 42.520 40.800 0.026 0.000 1.153 44 D HN 0.628 nan 8.370 nan 0.000 0.457 45 T N 2.946 117.518 114.554 0.030 0.000 2.760 45 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 45 T C 1.190 175.911 174.700 0.036 0.000 1.047 45 T CA 2.152 64.271 62.100 0.032 0.000 1.139 45 T CB -0.316 68.569 68.868 0.029 0.000 0.855 45 T HN 0.498 nan 8.240 nan 0.000 0.471 46 N N 0.684 119.405 118.700 0.035 0.000 2.457 46 N HA 0.026 4.766 4.740 -0.000 0.000 0.180 46 N C 0.953 176.491 175.510 0.047 0.000 1.050 46 N CA 0.716 53.789 53.050 0.038 0.000 0.906 46 N CB 0.132 38.637 38.487 0.030 0.000 0.968 46 N HN 0.388 nan 8.380 nan 0.000 0.445 47 D N 0.259 120.688 120.400 0.048 0.000 2.319 47 D HA 0.111 4.751 4.640 -0.000 0.000 0.230 47 D C -0.231 176.125 176.300 0.095 0.000 1.094 47 D CA 0.354 54.392 54.000 0.062 0.000 0.856 47 D CB 0.367 41.197 40.800 0.050 0.000 0.915 47 D HN 0.324 nan 8.370 nan 0.000 0.517 48 I N 1.395 122.012 120.570 0.080 0.000 2.382 48 I HA 0.159 4.329 4.170 -0.000 0.000 0.285 48 I C -0.482 175.678 176.117 0.071 0.000 1.007 48 I CA -0.725 60.615 61.300 0.068 0.000 1.142 48 I CB 1.651 39.669 38.000 0.030 0.000 1.289 48 I HN -0.388 nan 8.210 nan 0.000 0.453 49 D N 6.553 127.002 120.400 0.082 0.000 2.256 49 D HA 0.407 5.047 4.640 -0.000 0.000 0.240 49 D C -0.465 175.804 176.300 -0.053 0.000 1.062 49 D CA -0.218 53.820 54.000 0.063 0.000 0.832 49 D CB 2.868 43.779 40.800 0.185 0.000 1.135 49 D HN 0.050 nan 8.370 nan 0.000 0.484 50 V N 1.282 121.178 119.914 -0.030 0.000 2.417 50 V HA 0.698 4.818 4.120 -0.000 0.000 0.291 50 V C 0.007 176.056 176.094 -0.075 0.000 1.024 50 V CA -0.806 61.430 62.300 -0.107 0.000 0.861 50 V CB 1.540 33.306 31.823 -0.095 0.000 0.985 50 V HN 0.687 nan 8.190 nan 0.000 0.436 51 A N 4.541 127.270 122.820 -0.152 0.000 2.318 51 A HA 0.767 5.087 4.320 -0.000 0.000 0.317 51 A C -1.376 176.138 177.584 -0.116 0.000 1.159 51 A CA -0.505 51.505 52.037 -0.044 0.000 0.799 51 A CB 0.643 19.637 19.000 -0.011 0.000 1.194 51 A HN 0.805 nan 8.150 nan 0.000 0.479 52 W N 2.102 123.423 121.300 0.035 0.000 2.390 52 W HA 0.514 5.174 4.660 -0.000 0.000 0.312 52 W C 0.129 176.683 176.519 0.058 0.000 1.123 52 W CA -0.196 57.174 57.345 0.043 0.000 1.202 52 W CB 1.937 31.419 29.460 0.037 0.000 1.251 52 W HN 0.701 nan 8.180 nan 0.000 0.511 53 V N 1.727 121.819 119.914 0.296 0.000 3.001 53 V HA 0.555 4.675 4.120 -0.000 0.000 0.314 53 V C -2.290 173.952 176.094 0.247 0.000 1.099 53 V CA -2.723 59.710 62.300 0.222 0.000 0.989 53 V CB 1.797 33.718 31.823 0.162 0.000 1.040 53 V HN 0.311 nan 8.190 nan 0.000 0.434 54 P HA 0.047 nan 4.420 nan 0.000 0.208 54 P C 0.665 178.135 177.300 0.284 0.000 1.180 54 P CA 2.343 65.568 63.100 0.209 0.000 0.935 54 P CB -0.061 31.733 31.700 0.156 0.000 0.785 55 G N -3.407 105.545 108.800 0.254 0.000 3.042 55 G HA2 0.482 4.442 3.960 -0.000 0.000 0.278 55 G HA3 0.482 4.442 3.960 -0.000 0.000 0.278 55 G C 0.552 175.554 174.900 0.171 0.000 1.371 55 G CA 0.055 45.303 45.100 0.248 0.000 1.009 55 G HN 0.162 nan 8.290 nan 0.000 0.523 56 A N -0.830 122.052 122.820 0.104 0.000 2.019 56 A HA 0.043 4.363 4.320 -0.000 0.000 0.219 56 A C 1.951 179.587 177.584 0.086 0.000 1.164 56 A CA 1.593 53.669 52.037 0.065 0.000 0.644 56 A CB -0.539 18.460 19.000 -0.001 0.000 0.805 56 A HN 0.636 nan 8.150 nan 0.000 0.449 57 F N 0.643 120.587 119.950 -0.011 0.000 2.216 57 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 57 F C 1.998 177.815 175.800 0.029 0.000 1.085 57 F CA 1.970 59.968 58.000 -0.003 0.000 1.326 57 F CB 0.048 39.042 39.000 -0.010 0.000 1.027 57 F HN 0.244 nan 8.300 nan 0.000 0.497 58 E N 0.195 120.548 120.200 0.255 0.000 2.285 58 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 58 E C 2.286 178.983 176.600 0.162 0.000 0.997 58 E CA 0.657 57.169 56.400 0.187 0.000 0.845 58 E CB -0.305 29.483 29.700 0.145 0.000 0.782 58 E HN 0.422 nan 8.360 nan 0.000 0.491 59 I N 1.275 121.909 120.570 0.106 0.000 2.113 59 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 59 I C -0.753 175.403 176.117 0.065 0.000 1.064 59 I CA 1.453 62.794 61.300 0.068 0.000 1.320 59 I CB -1.430 36.588 38.000 0.030 0.000 1.028 59 I HN 0.136 nan 8.210 nan 0.000 0.406 60 P HA -0.224 nan 4.420 nan 0.000 0.216 60 P C 1.758 179.103 177.300 0.075 0.000 1.153 60 P CA 1.527 64.638 63.100 0.019 0.000 0.858 60 P CB -0.141 31.532 31.700 -0.046 0.000 0.789 61 F N 0.677 120.617 119.950 -0.017 0.000 2.095 61 F HA -0.236 4.291 4.527 -0.000 0.000 0.298 61 F C 2.182 177.988 175.800 0.010 0.000 1.104 61 F CA 1.958 59.963 58.000 0.008 0.000 1.232 61 F CB -0.809 38.216 39.000 0.042 0.000 0.987 61 F HN -0.136 nan 8.300 nan 0.000 0.475 62 A N 0.175 123.151 122.820 0.261 0.000 1.897 62 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 62 A C 2.362 179.938 177.584 -0.013 0.000 1.181 62 A CA 1.461 53.571 52.037 0.121 0.000 0.620 62 A CB -1.525 17.565 19.000 0.151 0.000 0.821 62 A HN 0.511 nan 8.150 nan 0.000 0.443 63 A N 0.117 122.927 122.820 -0.017 0.000 1.902 63 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 63 A C 2.114 179.659 177.584 -0.066 0.000 1.181 63 A CA 2.152 54.156 52.037 -0.055 0.000 0.623 63 A CB -0.458 18.518 19.000 -0.041 0.000 0.818 63 A HN 0.578 nan 8.150 nan 0.000 0.443 64 K N -0.093 120.259 120.400 -0.081 0.000 2.025 64 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 64 K C 2.031 178.566 176.600 -0.107 0.000 1.049 64 K CA 1.661 57.890 56.287 -0.096 0.000 0.933 64 K CB -0.181 32.244 32.500 -0.124 0.000 0.714 64 K HN 0.395 nan 8.250 nan 0.000 0.438 65 K N 0.123 120.421 120.400 -0.169 0.000 2.057 65 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 65 K C 2.230 178.814 176.600 -0.028 0.000 1.049 65 K CA 1.825 58.028 56.287 -0.140 0.000 0.931 65 K CB -0.126 32.245 32.500 -0.216 0.000 0.714 65 K HN 0.284 nan 8.250 nan 0.000 0.440 66 M N 0.163 119.758 119.600 -0.007 0.000 2.132 66 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 66 M C 2.467 178.875 176.300 0.180 0.000 1.065 66 M CA 1.440 56.794 55.300 0.089 0.000 1.122 66 M CB -0.425 32.124 32.600 -0.084 0.000 1.365 66 M HN 0.172 nan 8.290 nan 0.000 0.411 67 A N 0.275 123.136 122.820 0.069 0.000 1.933 67 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 67 A C 1.878 179.508 177.584 0.075 0.000 1.175 67 A CA 1.587 53.679 52.037 0.092 0.000 0.628 67 A CB -0.668 18.344 19.000 0.020 0.000 0.814 67 A HN 0.528 nan 8.150 nan 0.000 0.444 68 E N -0.525 119.693 120.200 0.030 0.000 2.204 68 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 68 E C 2.008 178.616 176.600 0.013 0.000 0.990 68 E CA 1.399 57.802 56.400 0.006 0.000 0.821 68 E CB -0.296 29.389 29.700 -0.025 0.000 0.750 68 E HN 0.845 nan 8.360 nan 0.000 0.477 69 T N -1.095 113.481 114.554 0.038 0.000 3.098 69 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 69 T C 0.943 175.621 174.700 -0.036 0.000 1.145 69 T CA 0.640 62.742 62.100 0.004 0.000 1.092 69 T CB -0.258 68.620 68.868 0.016 0.000 0.908 69 T HN 0.110 nan 8.240 nan 0.000 0.526 70 K N 0.015 120.413 120.400 -0.004 0.000 3.185 70 K HA -0.263 4.057 4.320 -0.000 0.000 0.298 70 K C 1.180 177.721 176.600 -0.098 0.000 1.178 70 K CA 1.290 57.564 56.287 -0.022 0.000 0.882 70 K CB -1.012 31.475 32.500 -0.023 0.000 1.218 70 K HN 0.590 nan 8.250 nan 0.000 0.454 71 K N 0.320 120.578 120.400 -0.237 0.000 2.459 71 K HA -0.025 4.295 4.320 -0.000 0.000 0.193 71 K C -0.312 175.904 176.600 -0.640 0.000 1.030 71 K CA 0.575 56.565 56.287 -0.496 0.000 1.026 71 K CB 0.273 32.330 32.500 -0.740 0.000 0.809 71 K HN 0.160 nan 8.250 nan 0.000 0.504 72 Y N -0.177 120.118 120.300 -0.008 0.000 2.485 72 Y HA 0.211 4.761 4.550 -0.000 0.000 0.345 72 Y C 0.544 176.441 175.900 -0.005 0.000 0.998 72 Y CA -1.207 56.889 58.100 -0.008 0.000 1.059 72 Y CB 1.694 40.146 38.460 -0.012 0.000 1.234 72 Y HN -0.113 nan 8.280 nan 0.000 0.461 73 D N 1.060 121.556 120.400 0.161 0.000 2.249 73 D HA 0.240 4.880 4.640 -0.000 0.000 0.205 73 D C 0.193 176.542 176.300 0.080 0.000 0.962 73 D CA 0.947 55.002 54.000 0.090 0.000 0.860 73 D CB 0.499 41.338 40.800 0.064 0.000 0.955 73 D HN 0.525 nan 8.370 nan 0.000 0.505 74 A N -0.030 122.841 122.820 0.086 0.000 2.608 74 A HA 0.630 4.950 4.320 -0.000 0.000 0.292 74 A C -1.577 176.002 177.584 -0.008 0.000 1.066 74 A CA -0.600 51.458 52.037 0.035 0.000 0.676 74 A CB 1.219 20.228 19.000 0.016 0.000 1.277 74 A HN 0.002 nan 8.150 nan 0.000 0.413 75 I N 1.320 121.862 120.570 -0.046 0.000 2.498 75 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 75 I C -0.962 175.099 176.117 -0.093 0.000 1.032 75 I CA -0.451 60.780 61.300 -0.116 0.000 1.073 75 I CB 1.921 39.843 38.000 -0.130 0.000 1.251 75 I HN 0.512 nan 8.210 nan 0.000 0.426 76 I N 5.054 125.551 120.570 -0.122 0.000 2.339 76 I HA 0.268 4.438 4.170 -0.000 0.000 0.290 76 I C 0.184 176.227 176.117 -0.123 0.000 0.994 76 I CA -0.433 60.803 61.300 -0.107 0.000 1.191 76 I CB 1.877 39.809 38.000 -0.114 0.000 1.343 76 I HN 0.545 nan 8.210 nan 0.000 0.458 77 T N 4.712 119.209 114.554 -0.095 0.000 2.795 77 T HA 0.671 5.021 4.350 -0.000 0.000 0.282 77 T C -0.642 173.974 174.700 -0.139 0.000 0.980 77 T CA -0.701 61.339 62.100 -0.099 0.000 1.012 77 T CB 1.436 70.287 68.868 -0.029 0.000 0.936 77 T HN 0.157 nan 8.240 nan 0.000 0.457 78 L N 3.004 124.132 121.223 -0.159 0.000 2.376 78 L HA 0.868 5.208 4.340 -0.000 0.000 0.275 78 L C 0.386 177.180 176.870 -0.126 0.000 0.987 78 L CA -0.107 54.636 54.840 -0.163 0.000 0.828 78 L CB 1.474 43.424 42.059 -0.181 0.000 1.249 78 L HN 1.178 nan 8.230 nan 0.000 0.409 79 G N 1.026 109.762 108.800 -0.107 0.000 2.684 79 G HA2 0.688 4.648 3.960 -0.000 0.000 0.290 79 G HA3 0.688 4.648 3.960 -0.000 0.000 0.290 79 G C -1.532 173.354 174.900 -0.024 0.000 1.425 79 G CA -0.436 44.641 45.100 -0.038 0.000 0.822 79 G HN 0.271 nan 8.290 nan 0.000 0.482 80 T N 0.427 115.007 114.554 0.044 0.000 3.186 80 T HA 0.457 4.807 4.350 -0.000 0.000 0.320 80 T C -0.862 173.888 174.700 0.084 0.000 0.955 80 T CA -0.255 61.885 62.100 0.067 0.000 1.030 80 T CB 1.378 70.319 68.868 0.121 0.000 1.013 80 T HN 0.499 nan 8.240 nan 0.000 0.454 81 V N 5.450 125.393 119.914 0.048 0.000 2.347 81 V HA 0.532 4.652 4.120 -0.000 0.000 0.280 81 V C -0.100 176.128 176.094 0.224 0.000 1.021 81 V CA -0.746 61.582 62.300 0.047 0.000 0.847 81 V CB 1.125 32.889 31.823 -0.099 0.000 0.990 81 V HN 0.778 nan 8.190 nan 0.000 0.444 82 I N 4.659 125.363 120.570 0.224 0.000 2.354 82 I HA 0.487 4.657 4.170 -0.000 0.000 0.292 82 I C 0.593 176.810 176.117 0.167 0.000 0.989 82 I CA -0.641 60.779 61.300 0.200 0.000 1.188 82 I CB 1.403 39.489 38.000 0.143 0.000 1.342 82 I HN 0.604 nan 8.210 nan 0.000 0.457 83 R N 4.058 124.486 120.500 -0.119 0.000 2.640 83 R HA 0.282 4.622 4.340 -0.000 0.000 0.270 83 R C 0.250 176.485 176.300 -0.109 0.000 1.024 83 R CA 0.486 56.351 56.100 -0.392 0.000 1.085 83 R CB 0.575 30.359 30.300 -0.861 0.000 0.963 83 R HN 0.887 nan 8.270 nan 0.000 0.426 84 G N 0.902 109.682 108.800 -0.033 0.000 3.211 84 G HA2 0.439 4.399 3.960 -0.000 0.000 0.167 84 G HA3 0.439 4.399 3.960 -0.000 0.000 0.167 84 G C -0.048 174.851 174.900 -0.002 0.000 1.212 84 G CA 0.072 45.183 45.100 0.018 0.000 0.928 84 G HN 0.669 nan 8.290 nan 0.000 0.607 85 A N -1.098 121.736 122.820 0.023 0.000 2.132 85 A HA 0.400 4.720 4.320 -0.000 0.000 0.213 85 A C 1.537 179.140 177.584 0.031 0.000 1.154 85 A CA 1.851 53.897 52.037 0.016 0.000 0.753 85 A CB -0.661 18.350 19.000 0.017 0.000 0.826 85 A HN 1.028 nan 8.150 nan 0.000 0.469 86 T N -4.326 110.266 114.554 0.063 0.000 2.870 86 T HA 0.387 4.737 4.350 -0.000 0.000 0.277 86 T C 0.929 175.697 174.700 0.114 0.000 1.000 86 T CA 0.427 62.583 62.100 0.093 0.000 0.982 86 T CB 0.930 69.870 68.868 0.120 0.000 1.249 86 T HN 0.282 nan 8.240 nan 0.000 0.589 87 T N -2.553 112.085 114.554 0.139 0.000 3.129 87 T HA 0.044 4.394 4.350 -0.000 0.000 0.251 87 T C 1.498 176.223 174.700 0.042 0.000 1.117 87 T CA 0.759 62.895 62.100 0.060 0.000 1.034 87 T CB -0.869 68.022 68.868 0.038 0.000 0.968 87 T HN 0.801 nan 8.240 nan 0.000 0.526 88 H N 1.013 120.168 119.070 0.142 0.000 2.325 88 H HA -0.242 4.314 4.556 -0.000 0.000 0.293 88 H C 1.749 177.136 175.328 0.098 0.000 1.106 88 H CA 2.445 58.614 56.048 0.201 0.000 1.247 88 H CB -0.857 28.991 29.762 0.142 0.000 1.359 88 H HN 0.552 nan 8.280 nan 0.000 0.488 89 Y N 1.423 121.687 120.300 -0.059 0.000 2.062 89 Y HA -0.357 4.193 4.550 -0.000 0.000 0.276 89 Y C 2.102 177.870 175.900 -0.221 0.000 1.189 89 Y CA 2.323 60.343 58.100 -0.134 0.000 1.130 89 Y CB -0.563 37.857 38.460 -0.068 0.000 0.959 89 Y HN 0.344 nan 8.280 nan 0.000 0.499 90 D N -0.592 119.687 120.400 -0.202 0.000 2.106 90 D HA -0.238 4.402 4.640 -0.000 0.000 0.191 90 D C 2.016 178.026 176.300 -0.482 0.000 0.997 90 D CA 2.245 55.993 54.000 -0.420 0.000 0.834 90 D CB -0.869 39.594 40.800 -0.561 0.000 0.956 90 D HN 0.483 nan 8.370 nan 0.000 0.448 91 Y N 0.848 121.102 120.300 -0.077 0.000 2.145 91 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 91 Y C 2.672 178.532 175.900 -0.068 0.000 1.145 91 Y CA 0.200 58.272 58.100 -0.046 0.000 1.148 91 Y CB -1.132 37.335 38.460 0.011 0.000 0.981 91 Y HN -0.161 nan 8.280 nan 0.000 0.507 92 V N -1.226 118.647 119.914 -0.068 0.000 2.287 92 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 92 V C 2.436 178.438 176.094 -0.154 0.000 1.053 92 V CA 1.819 64.084 62.300 -0.058 0.000 1.027 92 V CB -1.116 30.568 31.823 -0.233 0.000 0.646 92 V HN 0.547 nan 8.190 nan 0.000 0.447 93 C N -0.100 119.022 119.300 -0.297 0.000 2.453 93 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 93 C C 2.738 177.619 174.990 -0.181 0.000 1.262 93 C CA 0.910 59.758 59.018 -0.283 0.000 1.718 93 C CB -1.433 26.004 27.740 -0.505 0.000 2.031 93 C HN 0.621 nan 8.230 nan 0.000 0.480 94 N N 0.786 119.380 118.700 -0.177 0.000 2.039 94 N HA -0.121 4.619 4.740 -0.000 0.000 0.193 94 N C 1.699 177.118 175.510 -0.150 0.000 1.044 94 N CA 1.293 54.262 53.050 -0.135 0.000 0.847 94 N CB -0.452 37.988 38.487 -0.078 0.000 1.030 94 N HN 0.513 nan 8.380 nan 0.000 0.422 95 E N 1.226 121.328 120.200 -0.162 0.000 2.118 95 E HA -0.106 4.244 4.350 -0.000 0.000 0.195 95 E C 1.911 178.322 176.600 -0.315 0.000 0.992 95 E CA 0.738 56.963 56.400 -0.292 0.000 0.804 95 E CB -0.420 28.944 29.700 -0.561 0.000 0.741 95 E HN 0.331 nan 8.360 nan 0.000 0.458 96 A N 1.474 124.143 122.820 -0.251 0.000 1.845 96 A HA -0.117 4.202 4.320 -0.000 0.000 0.215 96 A C 2.452 179.974 177.584 -0.104 0.000 1.195 96 A CA 2.438 54.389 52.037 -0.143 0.000 0.616 96 A CB -0.826 18.151 19.000 -0.038 0.000 0.832 96 A HN 0.283 nan 8.150 nan 0.000 0.443 97 A N -0.554 122.176 122.820 -0.150 0.000 1.933 97 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 97 A C 2.130 179.507 177.584 -0.344 0.000 1.175 97 A CA 2.115 53.897 52.037 -0.426 0.000 0.628 97 A CB -0.452 18.215 19.000 -0.555 0.000 0.814 97 A HN 0.582 nan 8.150 nan 0.000 0.444 98 K N -0.805 119.452 120.400 -0.238 0.000 2.002 98 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 98 K C 2.069 178.572 176.600 -0.161 0.000 1.048 98 K CA 1.430 57.605 56.287 -0.186 0.000 0.930 98 K CB -0.527 31.882 32.500 -0.153 0.000 0.714 98 K HN 0.377 nan 8.250 nan 0.000 0.438 99 G N 1.017 109.721 108.800 -0.159 0.000 2.402 99 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 99 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 99 G C 1.487 176.329 174.900 -0.095 0.000 1.162 99 G CA 0.706 45.733 45.100 -0.122 0.000 0.777 99 G HN 0.260 nan 8.290 nan 0.000 0.539 100 I N 1.261 121.776 120.570 -0.092 0.000 2.361 100 I HA -0.163 4.007 4.170 -0.000 0.000 0.251 100 I C 3.155 179.226 176.117 -0.077 0.000 1.133 100 I CA 0.839 62.110 61.300 -0.049 0.000 1.413 100 I CB -0.068 37.952 38.000 0.034 0.000 1.073 100 I HN 0.266 nan 8.210 nan 0.000 0.424 101 A N -0.187 122.553 122.820 -0.133 0.000 1.898 101 A HA -0.205 4.115 4.320 -0.000 0.000 0.214 101 A C 2.275 179.802 177.584 -0.095 0.000 1.183 101 A CA 1.078 53.037 52.037 -0.129 0.000 0.622 101 A CB -0.488 18.408 19.000 -0.174 0.000 0.824 101 A HN 0.399 nan 8.150 nan 0.000 0.444 102 Q N -0.725 119.020 119.800 -0.092 0.000 2.297 102 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 102 Q C 2.154 178.117 176.000 -0.062 0.000 0.962 102 Q CA 0.848 56.607 55.803 -0.073 0.000 0.879 102 Q CB -0.240 28.456 28.738 -0.070 0.000 0.947 102 Q HN 0.658 nan 8.270 nan 0.000 0.462 103 A N 0.819 123.603 122.820 -0.061 0.000 1.858 103 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 103 A C 2.256 179.813 177.584 -0.045 0.000 1.190 103 A CA 1.746 53.751 52.037 -0.052 0.000 0.617 103 A CB -1.003 17.968 19.000 -0.049 0.000 0.827 103 A HN 0.488 nan 8.150 nan 0.000 0.443 104 A N -0.010 122.784 122.820 -0.043 0.000 1.902 104 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 104 A C 2.049 179.608 177.584 -0.043 0.000 1.181 104 A CA 1.861 53.876 52.037 -0.037 0.000 0.623 104 A CB -0.922 18.057 19.000 -0.036 0.000 0.818 104 A HN 0.762 nan 8.150 nan 0.000 0.443 105 N N -0.432 118.236 118.700 -0.053 0.000 2.025 105 N HA -0.208 4.532 4.740 -0.000 0.000 0.194 105 N C 1.884 177.366 175.510 -0.048 0.000 1.044 105 N CA 2.625 55.641 53.050 -0.056 0.000 0.851 105 N CB -0.253 38.198 38.487 -0.060 0.000 1.036 105 N HN 0.548 nan 8.380 nan 0.000 0.422 106 T N -3.214 111.313 114.554 -0.044 0.000 2.995 106 T HA -0.027 4.323 4.350 -0.000 0.000 0.269 106 T C 1.860 176.541 174.700 -0.032 0.000 1.091 106 T CA 1.407 63.484 62.100 -0.038 0.000 1.128 106 T CB -0.240 68.605 68.868 -0.039 0.000 0.891 106 T HN 0.092 nan 8.240 nan 0.000 0.492 107 T N -0.353 114.183 114.554 -0.030 0.000 3.037 107 T HA 0.412 4.762 4.350 -0.000 0.000 0.252 107 T C 1.703 176.396 174.700 -0.012 0.000 1.073 107 T CA 1.060 63.148 62.100 -0.020 0.000 1.091 107 T CB -0.757 68.101 68.868 -0.016 0.000 0.935 107 T HN 0.757 nan 8.240 nan 0.000 0.488 108 G N 0.738 109.527 108.800 -0.019 0.000 2.234 108 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 108 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 108 G C 0.244 175.146 174.900 0.002 0.000 0.987 108 G CA 0.398 45.489 45.100 -0.014 0.000 0.625 108 G HN 0.601 nan 8.290 nan 0.000 0.532 109 V N 2.152 122.070 119.914 0.008 0.000 2.509 109 V HA 0.470 4.590 4.120 -0.000 0.000 0.284 109 V C -1.691 174.410 176.094 0.012 0.000 1.047 109 V CA -1.628 60.686 62.300 0.024 0.000 0.952 109 V CB 1.524 33.371 31.823 0.040 0.000 0.988 109 V HN 0.087 nan 8.190 nan 0.000 0.469 110 P HA 0.148 nan 4.420 nan 0.000 0.267 110 P C -0.822 176.478 177.300 0.000 0.000 1.205 110 P CA 0.131 63.237 63.100 0.010 0.000 0.765 110 P CB 0.510 32.224 31.700 0.023 0.000 0.828 111 V N 5.828 125.738 119.914 -0.006 0.000 2.349 111 V HA 0.210 4.330 4.120 -0.000 0.000 0.284 111 V C 0.187 176.289 176.094 0.014 0.000 1.014 111 V CA -0.727 61.568 62.300 -0.009 0.000 0.826 111 V CB 1.067 32.881 31.823 -0.016 0.000 1.009 111 V HN 0.399 nan 8.190 nan 0.000 0.431 112 I N 4.690 125.266 120.570 0.010 0.000 2.533 112 I HA 0.152 4.322 4.170 -0.000 0.000 0.284 112 I C 0.047 176.213 176.117 0.082 0.000 1.109 112 I CA -0.113 61.206 61.300 0.033 0.000 1.412 112 I CB 0.279 38.274 38.000 -0.009 0.000 1.396 112 I HN 0.519 nan 8.210 nan 0.000 0.543 113 F N 6.270 126.186 119.950 -0.056 0.000 2.439 113 F HA 0.512 5.038 4.527 -0.000 0.000 0.356 113 F C 0.906 176.674 175.800 -0.053 0.000 1.161 113 F CA -0.939 57.026 58.000 -0.058 0.000 1.151 113 F CB 0.480 39.447 39.000 -0.055 0.000 1.222 113 F HN 0.489 nan 8.300 nan 0.000 0.558 114 G N 7.557 116.117 108.800 -0.400 0.000 4.331 114 G HA2 0.280 4.240 3.960 -0.000 0.000 0.299 114 G HA3 0.280 4.240 3.960 -0.000 0.000 0.299 114 G C -0.156 174.451 174.900 -0.488 0.000 1.158 114 G CA -0.253 44.603 45.100 -0.406 0.000 0.916 114 G HN 0.539 nan 8.290 nan 0.000 0.553 115 I N 1.541 121.578 120.570 -0.888 0.000 2.304 115 I HA 0.165 4.335 4.170 -0.000 0.000 0.291 115 I C -0.025 175.829 176.117 -0.439 0.000 1.018 115 I CA -0.697 60.270 61.300 -0.556 0.000 1.260 115 I CB 1.930 39.683 38.000 -0.411 0.000 1.390 115 I HN -0.237 nan 8.210 nan 0.000 0.475 116 V N 6.010 125.796 119.914 -0.213 0.000 2.439 116 V HA 0.120 4.240 4.120 -0.000 0.000 0.271 116 V C 0.555 176.633 176.094 -0.026 0.000 1.040 116 V CA -0.080 62.159 62.300 -0.102 0.000 1.002 116 V CB 0.961 32.759 31.823 -0.042 0.000 1.000 116 V HN 0.830 nan 8.190 nan 0.000 0.477 117 T N 1.192 115.757 114.554 0.019 0.000 2.893 117 T HA 0.610 4.960 4.350 -0.000 0.000 0.324 117 T C -0.147 174.674 174.700 0.202 0.000 1.082 117 T CA -0.553 61.620 62.100 0.122 0.000 0.983 117 T CB 1.089 69.997 68.868 0.067 0.000 1.005 117 T HN 0.744 nan 8.240 nan 0.000 0.475 118 T N 0.079 114.758 114.554 0.208 0.000 2.927 118 T HA 0.555 4.905 4.350 -0.000 0.000 0.286 118 T C 0.569 175.282 174.700 0.021 0.000 1.040 118 T CA -0.887 61.280 62.100 0.111 0.000 1.010 118 T CB 1.870 70.781 68.868 0.071 0.000 1.177 118 T HN 0.284 nan 8.240 nan 0.000 0.546 119 E N 0.768 120.944 120.200 -0.040 0.000 2.250 119 E HA 0.130 4.480 4.350 -0.000 0.000 0.192 119 E C 0.203 176.757 176.600 -0.077 0.000 0.986 119 E CA 0.662 56.990 56.400 -0.120 0.000 0.849 119 E CB -0.064 29.583 29.700 -0.089 0.000 0.797 119 E HN 0.808 nan 8.360 nan 0.000 0.482 120 N N -1.732 116.954 118.700 -0.023 0.000 2.934 120 N HA 0.234 4.974 4.740 -0.000 0.000 0.253 120 N C 0.423 175.947 175.510 0.023 0.000 1.466 120 N CA -0.640 52.407 53.050 -0.005 0.000 0.858 120 N CB 0.344 38.824 38.487 -0.011 0.000 1.459 120 N HN -0.267 nan 8.380 nan 0.000 0.532 121 I N -0.336 120.247 120.570 0.022 0.000 2.264 121 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 121 I C 2.228 178.372 176.117 0.045 0.000 1.111 121 I CA 1.388 62.709 61.300 0.035 0.000 1.382 121 I CB -0.218 37.781 38.000 -0.002 0.000 1.060 121 I HN 0.706 nan 8.210 nan 0.000 0.418 122 E N 0.796 121.014 120.200 0.029 0.000 2.085 122 E HA -0.274 4.076 4.350 -0.000 0.000 0.194 122 E C 2.178 178.802 176.600 0.039 0.000 0.994 122 E CA 1.357 57.778 56.400 0.034 0.000 0.801 122 E CB 0.022 29.734 29.700 0.020 0.000 0.743 122 E HN 0.573 nan 8.360 nan 0.000 0.453 123 Q N -0.424 119.395 119.800 0.033 0.000 2.224 123 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 123 Q C 2.017 178.043 176.000 0.044 0.000 0.970 123 Q CA 0.925 56.748 55.803 0.033 0.000 0.865 123 Q CB 0.002 28.756 28.738 0.027 0.000 0.922 123 Q HN 0.238 nan 8.270 nan 0.000 0.445 124 A N 1.249 124.105 122.820 0.059 0.000 1.854 124 A HA -0.131 4.188 4.320 -0.000 0.000 0.214 124 A C 2.036 179.667 177.584 0.079 0.000 1.192 124 A CA 0.930 53.011 52.037 0.075 0.000 0.611 124 A CB -0.536 18.525 19.000 0.103 0.000 0.832 124 A HN 0.270 nan 8.150 nan 0.000 0.442 125 I N -0.511 120.116 120.570 0.095 0.000 2.361 125 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 125 I C 2.490 178.642 176.117 0.060 0.000 1.133 125 I CA 1.683 63.043 61.300 0.099 0.000 1.413 125 I CB -0.391 37.682 38.000 0.121 0.000 1.073 125 I HN 0.513 nan 8.210 nan 0.000 0.424 126 E N 1.245 121.474 120.200 0.048 0.000 2.118 126 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 126 E C 1.856 178.471 176.600 0.024 0.000 0.992 126 E CA 1.266 57.686 56.400 0.033 0.000 0.804 126 E CB 0.138 29.856 29.700 0.029 0.000 0.741 126 E HN 0.418 nan 8.360 nan 0.000 0.458 127 R N -1.121 119.394 120.500 0.024 0.000 2.393 127 R HA 0.260 4.600 4.340 -0.000 0.000 0.244 127 R C 0.317 176.620 176.300 0.005 0.000 0.920 127 R CA 0.372 56.478 56.100 0.010 0.000 1.076 127 R CB 1.058 31.361 30.300 0.005 0.000 1.119 127 R HN -0.048 nan 8.270 nan 0.000 0.524 128 A N 0.615 123.445 122.820 0.016 0.000 2.793 128 A HA 0.495 4.815 4.320 -0.000 0.000 0.301 128 A C 0.706 178.291 177.584 0.002 0.000 1.172 128 A CA -0.003 52.039 52.037 0.009 0.000 0.973 128 A CB 0.193 19.208 19.000 0.024 0.000 1.164 128 A HN 0.277 nan 8.150 nan 0.000 0.542 129 G N -0.816 107.986 108.800 0.003 0.000 2.245 129 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.130 129 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.130 129 G C 0.105 175.009 174.900 0.008 0.000 1.040 129 G CA 0.188 45.289 45.100 0.001 0.000 0.713 129 G HN 0.616 nan 8.290 nan 0.000 0.488 130 T N -0.718 113.844 114.554 0.013 0.000 2.501 130 T HA 0.385 4.735 4.350 -0.000 0.000 0.201 130 T C 1.716 176.424 174.700 0.014 0.000 0.734 130 T CA 0.126 62.236 62.100 0.016 0.000 1.356 130 T CB 0.403 69.286 68.868 0.025 0.000 1.754 130 T HN -0.009 nan 8.240 nan 0.000 0.455 131 K N 1.740 122.150 120.400 0.016 0.000 2.034 131 K HA -0.085 4.235 4.320 -0.000 0.000 0.214 131 K C 1.938 178.545 176.600 0.012 0.000 1.051 131 K CA 1.823 58.118 56.287 0.014 0.000 0.931 131 K CB -0.823 31.686 32.500 0.015 0.000 0.715 131 K HN 0.502 nan 8.250 nan 0.000 0.446 132 A N 0.816 123.643 122.820 0.012 0.000 2.337 132 A HA 0.374 4.694 4.320 -0.000 0.000 0.227 132 A C 0.907 178.494 177.584 0.006 0.000 1.259 132 A CA 0.825 52.868 52.037 0.009 0.000 0.870 132 A CB -0.373 18.633 19.000 0.009 0.000 0.927 132 A HN 0.478 nan 8.150 nan 0.000 0.497 133 G N -0.137 108.667 108.800 0.006 0.000 2.568 133 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.222 133 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.222 133 G C -0.519 174.381 174.900 -0.001 0.000 1.321 133 G CA -0.113 44.989 45.100 0.003 0.000 0.893 133 G HN 0.734 nan 8.290 nan 0.000 0.569 134 N N 0.284 118.980 118.700 -0.007 0.000 2.531 134 N HA 0.292 5.032 4.740 -0.000 0.000 0.268 134 N C 0.985 176.480 175.510 -0.026 0.000 1.023 134 N CA -0.354 52.688 53.050 -0.014 0.000 0.896 134 N CB 1.584 40.064 38.487 -0.013 0.000 1.233 134 N HN 0.709 nan 8.380 nan 0.000 0.512 135 K N 2.008 122.386 120.400 -0.036 0.000 2.211 135 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 135 K C 1.538 178.097 176.600 -0.069 0.000 1.047 135 K CA 1.612 57.865 56.287 -0.057 0.000 0.935 135 K CB -0.037 32.416 32.500 -0.078 0.000 0.728 135 K HN 0.667 nan 8.250 nan 0.000 0.452 136 G N 0.205 108.968 108.800 -0.062 0.000 2.418 136 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 136 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 136 G C 1.432 176.294 174.900 -0.063 0.000 1.158 136 G CA 0.749 45.807 45.100 -0.069 0.000 0.771 136 G HN 0.176 nan 8.290 nan 0.000 0.545 137 V N 1.431 121.318 119.914 -0.046 0.000 2.358 137 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 137 V C 2.516 178.575 176.094 -0.058 0.000 1.047 137 V CA 2.062 64.337 62.300 -0.042 0.000 1.035 137 V CB -0.352 31.462 31.823 -0.016 0.000 0.658 137 V HN 0.297 nan 8.190 nan 0.000 0.452 138 D N -0.610 119.761 120.400 -0.048 0.000 2.144 138 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 138 D C 2.147 178.411 176.300 -0.062 0.000 0.984 138 D CA 1.572 55.543 54.000 -0.047 0.000 0.834 138 D CB -0.291 40.488 40.800 -0.035 0.000 0.955 138 D HN 0.453 nan 8.370 nan 0.000 0.465 139 C N 1.032 120.289 119.300 -0.071 0.000 2.457 139 C HA 0.070 4.530 4.460 -0.000 0.000 0.278 139 C C 2.925 177.865 174.990 -0.083 0.000 1.309 139 C CA 0.495 59.468 59.018 -0.074 0.000 1.735 139 C CB -0.841 26.845 27.740 -0.089 0.000 1.992 139 C HN 0.357 nan 8.230 nan 0.000 0.493 140 A N 0.596 123.357 122.820 -0.098 0.000 1.865 140 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 140 A C 2.274 179.760 177.584 -0.163 0.000 1.191 140 A CA 2.323 54.288 52.037 -0.119 0.000 0.623 140 A CB -0.885 18.042 19.000 -0.121 0.000 0.826 140 A HN 0.345 nan 8.150 nan 0.000 0.444 141 V N -0.089 119.705 119.914 -0.200 0.000 2.332 141 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 141 V C 2.779 178.801 176.094 -0.120 0.000 1.055 141 V CA 2.392 64.550 62.300 -0.236 0.000 1.038 141 V CB -0.871 30.844 31.823 -0.180 0.000 0.651 141 V HN 0.558 nan 8.190 nan 0.000 0.450 142 S N -0.141 115.514 115.700 -0.076 0.000 2.383 142 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 142 S C 2.213 176.794 174.600 -0.032 0.000 1.026 142 S CA 1.274 59.451 58.200 -0.038 0.000 0.981 142 S CB -0.420 62.767 63.200 -0.022 0.000 0.818 142 S HN 0.658 nan 8.310 nan 0.000 0.472 143 A N 1.688 124.480 122.820 -0.048 0.000 1.877 143 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 143 A C 2.052 179.621 177.584 -0.025 0.000 1.186 143 A CA 1.265 53.281 52.037 -0.035 0.000 0.620 143 A CB -0.747 18.223 19.000 -0.050 0.000 0.822 143 A HN 0.475 nan 8.150 nan 0.000 0.443 144 I N -0.761 119.780 120.570 -0.048 0.000 2.127 144 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 144 I C 2.633 178.747 176.117 -0.005 0.000 1.075 144 I CA 1.925 63.208 61.300 -0.029 0.000 1.334 144 I CB -0.447 37.518 38.000 -0.059 0.000 1.040 144 I HN 0.546 nan 8.210 nan 0.000 0.405 145 E N 0.761 120.954 120.200 -0.010 0.000 2.049 145 E HA -0.272 4.077 4.350 -0.000 0.000 0.198 145 E C 2.357 178.971 176.600 0.024 0.000 1.007 145 E CA 1.550 57.956 56.400 0.010 0.000 0.809 145 E CB 0.051 29.756 29.700 0.009 0.000 0.749 145 E HN 0.253 nan 8.360 nan 0.000 0.450 146 M N 0.257 119.872 119.600 0.025 0.000 2.149 146 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 146 M C 2.333 178.665 176.300 0.053 0.000 1.064 146 M CA 1.447 56.774 55.300 0.045 0.000 1.102 146 M CB -1.192 31.429 32.600 0.034 0.000 1.369 146 M HN 0.237 nan 8.290 nan 0.000 0.408 147 A N 0.727 123.569 122.820 0.036 0.000 1.858 147 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 147 A C 2.023 179.630 177.584 0.038 0.000 1.190 147 A CA 2.093 54.154 52.037 0.040 0.000 0.617 147 A CB -1.109 17.910 19.000 0.032 0.000 0.827 147 A HN 0.634 nan 8.150 nan 0.000 0.443 148 N N -0.509 118.207 118.700 0.027 0.000 2.084 148 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 148 N C 1.687 177.200 175.510 0.005 0.000 1.030 148 N CA 1.279 54.337 53.050 0.014 0.000 0.849 148 N CB -0.245 38.248 38.487 0.012 0.000 1.012 148 N HN 0.395 nan 8.380 nan 0.000 0.423 149 L N 1.643 122.880 121.223 0.024 0.000 2.131 149 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 149 L C 1.568 178.463 176.870 0.041 0.000 1.092 149 L CA 1.610 56.462 54.840 0.020 0.000 0.759 149 L CB -0.677 41.438 42.059 0.093 0.000 0.903 149 L HN 0.199 nan 8.230 nan 0.000 0.435 150 N N -0.899 117.874 118.700 0.122 0.000 2.453 150 N HA -0.169 4.571 4.740 -0.000 0.000 0.183 150 N C 1.787 177.359 175.510 0.104 0.000 1.041 150 N CA 0.309 53.480 53.050 0.203 0.000 0.900 150 N CB 0.044 38.617 38.487 0.144 0.000 0.961 150 N HN 0.435 nan 8.380 nan 0.000 0.443 151 R N -0.108 120.398 120.500 0.010 0.000 2.092 151 R HA 0.026 4.366 4.340 -0.000 0.000 0.231 151 R C 1.840 178.086 176.300 -0.089 0.000 1.119 151 R CA 0.966 57.053 56.100 -0.021 0.000 0.970 151 R CB -0.083 30.200 30.300 -0.029 0.000 0.864 151 R HN 0.132 nan 8.270 nan 0.000 0.440 152 S N 0.332 115.897 115.700 -0.225 0.000 2.547 152 S HA -0.024 4.446 4.470 -0.000 0.000 0.235 152 S C -0.138 174.126 174.600 -0.560 0.000 0.980 152 S CA 0.743 58.692 58.200 -0.419 0.000 0.941 152 S CB -0.029 62.817 63.200 -0.590 0.000 0.763 152 S HN 0.086 nan 8.310 nan 0.000 0.532 153 F N 2.470 122.419 119.950 -0.002 0.000 2.359 153 F HA 0.455 4.982 4.527 -0.000 0.000 0.370 153 F C 0.562 176.361 175.800 -0.003 0.000 1.077 153 F CA -1.145 56.853 58.000 -0.003 0.000 1.136 153 F CB 0.013 39.011 39.000 -0.003 0.000 1.387 153 F HN -0.091 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 0.087 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440