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 1ie4_1_D DATA FIRST_RESID 8 DATA SEQUENCE SKCPLMVKVL DAVRGSPAVD VAVKVFKKTA DGSWEPFASG KTAESGELHG DATA SEQUENCE LTTDEKFTEG VYRVELDTKS YWKALGISPF HEYAEVVFTA NDSGHRHYTI DATA SEQUENCE AALLSPYSYS TTAVVSNPQN 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.615 174.600 0.026 0.000 1.055 8 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 8 S CB 0.000 63.202 63.200 0.003 0.000 0.593 9 K N 1.290 121.684 120.400 -0.010 0.000 2.440 9 K HA 0.434 4.754 4.320 -0.000 0.000 0.206 9 K C -0.833 175.771 176.600 0.006 0.000 1.025 9 K CA 0.064 56.380 56.287 0.048 0.000 1.135 9 K CB 0.273 32.795 32.500 0.038 0.000 0.856 9 K HN 0.364 nan 8.250 nan 0.000 0.502 10 C N 3.158 122.381 119.300 -0.129 0.000 2.239 10 C HA 0.227 4.686 4.460 -0.000 0.000 0.323 10 C C -0.674 174.183 174.990 -0.222 0.000 1.205 10 C CA -1.450 57.495 59.018 -0.121 0.000 1.584 10 C CB 1.095 28.783 27.740 -0.086 0.000 2.201 10 C HN 0.276 nan 8.230 nan 0.000 0.475 11 P HA -0.111 nan 4.420 nan 0.000 0.216 11 P C 0.192 177.419 177.300 -0.123 0.000 1.150 11 P CA 1.151 64.347 63.100 0.159 0.000 0.837 11 P CB 0.474 32.343 31.700 0.282 0.000 0.786 12 L N -0.484 120.545 121.223 -0.323 0.000 2.356 12 L HA 0.520 4.860 4.340 -0.000 0.000 0.277 12 L C -0.663 176.092 176.870 -0.192 0.000 0.996 12 L CA -0.801 53.837 54.840 -0.336 0.000 0.822 12 L CB 1.394 43.105 42.059 -0.580 0.000 1.256 12 L HN -0.203 nan 8.230 nan 0.000 0.413 13 M N 4.680 124.195 119.600 -0.142 0.000 2.518 13 M HA 0.684 5.164 4.480 -0.000 0.000 0.300 13 M C -1.423 174.799 176.300 -0.129 0.000 1.175 13 M CA -0.805 54.410 55.300 -0.142 0.000 0.890 13 M CB 2.591 35.115 32.600 -0.127 0.000 1.710 13 M HN 0.245 nan 8.290 nan 0.000 0.453 14 V N 1.959 121.782 119.914 -0.152 0.000 2.577 14 V HA 0.548 4.668 4.120 -0.000 0.000 0.303 14 V C -0.874 175.130 176.094 -0.151 0.000 1.042 14 V CA -0.786 61.435 62.300 -0.132 0.000 0.872 14 V CB 2.159 33.912 31.823 -0.117 0.000 0.998 14 V HN 0.760 nan 8.190 nan 0.000 0.423 15 K N 3.481 123.807 120.400 -0.123 0.000 2.426 15 K HA 0.827 5.147 4.320 -0.000 0.000 0.254 15 K C -1.747 174.787 176.600 -0.109 0.000 0.936 15 K CA -0.453 55.763 56.287 -0.119 0.000 0.801 15 K CB 2.252 34.697 32.500 -0.092 0.000 1.139 15 K HN 0.503 nan 8.250 nan 0.000 0.424 16 V N 5.199 125.034 119.914 -0.131 0.000 2.680 16 V HA 0.544 4.664 4.120 -0.000 0.000 0.309 16 V C -0.489 175.522 176.094 -0.137 0.000 1.052 16 V CA -0.954 61.257 62.300 -0.148 0.000 0.908 16 V CB 1.669 33.356 31.823 -0.228 0.000 1.001 16 V HN 0.674 nan 8.190 nan 0.000 0.431 17 L N 2.525 123.687 121.223 -0.103 0.000 2.354 17 L HA 0.646 4.985 4.340 -0.000 0.000 0.264 17 L C -0.850 175.998 176.870 -0.037 0.000 1.008 17 L CA -0.587 54.217 54.840 -0.059 0.000 0.819 17 L CB 2.328 44.381 42.059 -0.010 0.000 1.339 17 L HN 0.586 nan 8.230 nan 0.000 0.420 18 D N 1.065 121.472 120.400 0.011 0.000 2.280 18 D HA 0.370 5.010 4.640 -0.000 0.000 0.236 18 D C 0.282 176.685 176.300 0.172 0.000 1.082 18 D CA -0.275 53.797 54.000 0.121 0.000 0.834 18 D CB 2.358 43.248 40.800 0.150 0.000 1.100 18 D HN 0.648 nan 8.370 nan 0.000 0.486 19 A N 3.324 126.284 122.820 0.233 0.000 2.218 19 A HA 0.064 4.384 4.320 -0.000 0.000 0.209 19 A C 1.768 179.456 177.584 0.172 0.000 1.168 19 A CA 0.320 52.463 52.037 0.176 0.000 0.804 19 A CB 0.251 19.348 19.000 0.163 0.000 0.834 19 A HN 0.480 nan 8.150 nan 0.000 0.482 20 V N -0.838 119.220 119.914 0.239 0.000 2.825 20 V HA 0.041 4.161 4.120 -0.000 0.000 0.246 20 V C 2.326 178.514 176.094 0.156 0.000 1.068 20 V CA 1.645 64.059 62.300 0.191 0.000 1.088 20 V CB -0.403 31.561 31.823 0.235 0.000 0.733 20 V HN 0.631 nan 8.190 nan 0.000 0.468 21 R N 0.299 120.902 120.500 0.172 0.000 2.308 21 R HA 0.235 4.575 4.340 -0.000 0.000 0.202 21 R C 1.186 177.542 176.300 0.093 0.000 0.898 21 R CA 0.723 56.897 56.100 0.123 0.000 1.046 21 R CB 0.544 30.921 30.300 0.129 0.000 1.026 21 R HN 0.499 nan 8.270 nan 0.000 0.512 22 G N 1.578 110.436 108.800 0.097 0.000 2.370 22 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.295 22 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.295 22 G C -0.487 174.446 174.900 0.055 0.000 1.045 22 G CA 0.598 45.740 45.100 0.070 0.000 1.199 22 G HN 0.606 nan 8.290 nan 0.000 0.513 23 S N -1.220 114.513 115.700 0.055 0.000 2.627 23 S HA 0.766 5.236 4.470 -0.000 0.000 0.268 23 S C -3.274 171.339 174.600 0.022 0.000 1.130 23 S CA -0.953 57.269 58.200 0.036 0.000 0.819 23 S CB 1.893 65.117 63.200 0.041 0.000 1.100 23 S HN 0.219 nan 8.310 nan 0.000 0.465 24 P HA 0.357 nan 4.420 nan 0.000 0.267 24 P C -0.809 176.458 177.300 -0.055 0.000 1.200 24 P CA 0.022 63.101 63.100 -0.034 0.000 0.772 24 P CB 0.237 31.919 31.700 -0.031 0.000 0.855 25 A N 3.528 126.256 122.820 -0.154 0.000 2.527 25 A HA 0.325 4.645 4.320 -0.000 0.000 0.313 25 A C 0.092 177.546 177.584 -0.216 0.000 1.410 25 A CA -0.330 51.518 52.037 -0.314 0.000 1.060 25 A CB -0.697 17.883 19.000 -0.701 0.000 1.137 25 A HN 0.361 nan 8.150 nan 0.000 0.542 26 V N 2.514 122.412 119.914 -0.028 0.000 2.881 26 V HA 0.160 4.280 4.120 -0.000 0.000 0.303 26 V C 0.726 176.844 176.094 0.040 0.000 1.070 26 V CA 0.114 62.414 62.300 0.000 0.000 1.074 26 V CB 0.664 32.505 31.823 0.029 0.000 1.012 26 V HN 0.972 nan 8.190 nan 0.000 0.482 27 D N 1.216 121.614 120.400 -0.003 0.000 2.708 27 D HA -0.142 4.498 4.640 -0.000 0.000 0.236 27 D C -0.389 175.915 176.300 0.007 0.000 1.146 27 D CA 0.687 54.690 54.000 0.006 0.000 0.662 27 D CB -0.707 40.110 40.800 0.028 0.000 1.059 27 D HN 0.294 nan 8.370 nan 0.000 0.428 28 V N 0.149 120.015 119.914 -0.079 0.000 2.407 28 V HA 0.657 4.777 4.120 -0.000 0.000 0.278 28 V C 0.892 176.926 176.094 -0.100 0.000 1.037 28 V CA -0.571 61.652 62.300 -0.129 0.000 0.900 28 V CB 1.730 33.368 31.823 -0.307 0.000 0.983 28 V HN 0.356 nan 8.190 nan 0.000 0.459 29 A N 5.455 128.233 122.820 -0.070 0.000 2.404 29 A HA 0.622 4.942 4.320 -0.000 0.000 0.273 29 A C -0.323 177.215 177.584 -0.077 0.000 1.144 29 A CA -0.180 51.818 52.037 -0.064 0.000 0.806 29 A CB 0.256 19.230 19.000 -0.044 0.000 1.080 29 A HN 0.687 nan 8.150 nan 0.000 0.509 30 V N 3.952 123.817 119.914 -0.082 0.000 2.555 30 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 30 V C -0.056 175.987 176.094 -0.086 0.000 1.038 30 V CA -0.669 61.584 62.300 -0.079 0.000 0.887 30 V CB 1.790 33.564 31.823 -0.083 0.000 0.991 30 V HN 0.853 nan 8.190 nan 0.000 0.434 31 K N 3.492 123.842 120.400 -0.083 0.000 2.613 31 K HA 0.561 4.880 4.320 -0.000 0.000 0.248 31 K C -1.471 175.030 176.600 -0.166 0.000 0.959 31 K CA -0.561 55.625 56.287 -0.168 0.000 0.855 31 K CB 2.473 34.861 32.500 -0.186 0.000 1.143 31 K HN 0.450 nan 8.250 nan 0.000 0.437 32 V N 4.505 124.327 119.914 -0.153 0.000 2.407 32 V HA 0.448 4.568 4.120 -0.000 0.000 0.278 32 V C -0.276 175.782 176.094 -0.060 0.000 1.037 32 V CA -0.515 61.812 62.300 0.045 0.000 0.900 32 V CB 0.203 32.193 31.823 0.278 0.000 0.983 32 V HN 0.508 nan 8.190 nan 0.000 0.459 33 F N 2.895 122.951 119.950 0.175 0.000 2.541 33 F HA 0.691 5.218 4.527 -0.000 0.000 0.331 33 F C 0.213 176.141 175.800 0.212 0.000 1.057 33 F CA -0.823 57.298 58.000 0.200 0.000 0.975 33 F CB 1.833 40.864 39.000 0.052 0.000 1.246 33 F HN 0.287 nan 8.300 nan 0.000 0.484 34 K N 1.722 122.345 120.400 0.372 0.000 2.507 34 K HA 0.327 4.647 4.320 -0.000 0.000 0.251 34 K C -1.223 175.331 176.600 -0.076 0.000 0.943 34 K CA -0.987 55.212 56.287 -0.147 0.000 0.794 34 K CB 1.594 33.730 32.500 -0.607 0.000 1.188 34 K HN 0.452 nan 8.250 nan 0.000 0.428 35 K N 2.170 122.340 120.400 -0.383 0.000 2.453 35 K HA 0.005 4.325 4.320 -0.000 0.000 0.280 35 K C -0.274 176.070 176.600 -0.427 0.000 1.045 35 K CA 0.577 56.427 56.287 -0.730 0.000 1.059 35 K CB 0.664 32.668 32.500 -0.826 0.000 0.901 35 K HN 0.562 nan 8.250 nan 0.000 0.475 36 T N 2.801 117.157 114.554 -0.330 0.000 2.847 36 T HA 0.413 4.763 4.350 -0.000 0.000 0.279 36 T C 1.304 175.884 174.700 -0.199 0.000 0.984 36 T CA -0.007 61.973 62.100 -0.200 0.000 0.988 36 T CB 0.991 69.795 68.868 -0.107 0.000 1.040 36 T HN 0.632 nan 8.240 nan 0.000 0.528 37 A N 1.515 124.252 122.820 -0.138 0.000 1.917 37 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 37 A C 1.694 179.207 177.584 -0.118 0.000 1.182 37 A CA 2.235 54.201 52.037 -0.118 0.000 0.633 37 A CB -0.625 18.327 19.000 -0.080 0.000 0.819 37 A HN 0.951 nan 8.150 nan 0.000 0.448 38 D N -2.199 118.136 120.400 -0.109 0.000 2.325 38 D HA 0.270 4.910 4.640 -0.000 0.000 0.234 38 D C 1.068 177.289 176.300 -0.133 0.000 1.122 38 D CA 0.806 54.746 54.000 -0.100 0.000 0.850 38 D CB -0.319 40.438 40.800 -0.070 0.000 0.921 38 D HN 0.755 nan 8.370 nan 0.000 0.513 39 G N 0.409 109.093 108.800 -0.192 0.000 2.176 39 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.253 39 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.253 39 G C 0.277 174.974 174.900 -0.339 0.000 0.979 39 G CA 0.369 45.313 45.100 -0.259 0.000 0.641 39 G HN 0.598 nan 8.290 nan 0.000 0.530 40 S N -1.126 114.410 115.700 -0.272 0.000 2.687 40 S HA 0.660 5.130 4.470 -0.000 0.000 0.283 40 S C -0.272 174.155 174.600 -0.289 0.000 1.170 40 S CA -0.503 57.557 58.200 -0.234 0.000 1.008 40 S CB 0.623 63.777 63.200 -0.077 0.000 1.026 40 S HN 0.375 nan 8.310 nan 0.000 0.541 41 W N 1.849 123.116 121.300 -0.055 0.000 2.332 41 W HA 0.424 5.084 4.660 -0.000 0.000 0.306 41 W C 0.430 177.013 176.519 0.105 0.000 1.149 41 W CA -0.424 56.905 57.345 -0.027 0.000 1.271 41 W CB 0.557 29.908 29.460 -0.182 0.000 1.243 41 W HN 0.644 nan 8.180 nan 0.000 0.459 42 E N 5.166 125.608 120.200 0.403 0.000 2.179 42 E HA 0.387 4.737 4.350 -0.000 0.000 0.275 42 E C -2.310 174.538 176.600 0.413 0.000 0.945 42 E CA -2.561 54.039 56.400 0.333 0.000 0.792 42 E CB 1.568 31.375 29.700 0.177 0.000 1.125 42 E HN 0.011 nan 8.360 nan 0.000 0.397 43 P HA -0.018 nan 4.420 nan 0.000 0.266 43 P C -0.978 176.404 177.300 0.137 0.000 1.195 43 P CA 0.352 63.464 63.100 0.021 0.000 0.768 43 P CB 0.342 32.038 31.700 -0.006 0.000 0.838 44 F N 2.566 122.441 119.950 -0.125 0.000 2.421 44 F HA 0.589 5.116 4.527 -0.000 0.000 0.270 44 F C -0.114 175.675 175.800 -0.018 0.000 0.894 44 F CA 0.553 58.560 58.000 0.010 0.000 1.128 44 F CB 0.178 39.266 39.000 0.145 0.000 1.011 44 F HN 0.358 nan 8.300 nan 0.000 0.788 45 A N -0.256 122.509 122.820 -0.092 0.000 2.604 45 A HA 0.742 5.062 4.320 -0.000 0.000 0.295 45 A C -1.165 176.333 177.584 -0.144 0.000 1.067 45 A CA -0.281 51.649 52.037 -0.177 0.000 0.683 45 A CB 1.134 20.027 19.000 -0.177 0.000 1.281 45 A HN 0.067 nan 8.150 nan 0.000 0.407 46 S N -1.055 114.564 115.700 -0.135 0.000 2.556 46 S HA 0.960 5.430 4.470 -0.000 0.000 0.271 46 S C -0.186 174.356 174.600 -0.097 0.000 1.135 46 S CA -0.053 58.073 58.200 -0.123 0.000 0.858 46 S CB 2.121 65.245 63.200 -0.126 0.000 1.114 46 S HN 2.266 nan 8.310 nan 0.000 0.468 47 G N 1.230 109.978 108.800 -0.087 0.000 2.328 47 G HA2 0.534 4.494 3.960 -0.000 0.000 0.295 47 G HA3 0.534 4.494 3.960 -0.000 0.000 0.295 47 G C -2.411 172.444 174.900 -0.075 0.000 1.413 47 G CA -0.946 44.108 45.100 -0.076 0.000 0.817 47 G HN 0.742 nan 8.290 nan 0.000 0.546 48 K N -0.854 119.505 120.400 -0.069 0.000 2.378 48 K HA 0.696 5.016 4.320 -0.000 0.000 0.252 48 K C 0.059 176.613 176.600 -0.078 0.000 0.931 48 K CA -0.620 55.625 56.287 -0.070 0.000 0.794 48 K CB 1.841 34.311 32.500 -0.051 0.000 1.181 48 K HN 0.797 nan 8.250 nan 0.000 0.425 49 T N 0.413 114.908 114.554 -0.098 0.000 2.866 49 T HA 0.184 4.534 4.350 -0.000 0.000 0.293 49 T C 0.760 175.415 174.700 -0.074 0.000 1.005 49 T CA -0.283 61.751 62.100 -0.109 0.000 1.162 49 T CB 0.528 69.312 68.868 -0.140 0.000 0.968 49 T HN 0.707 nan 8.240 nan 0.000 0.530 50 A N 2.397 125.177 122.820 -0.066 0.000 2.256 50 A HA 0.367 4.687 4.320 -0.000 0.000 0.276 50 A C 1.631 179.200 177.584 -0.025 0.000 1.259 50 A CA -0.140 51.879 52.037 -0.031 0.000 0.813 50 A CB -0.385 18.613 19.000 -0.003 0.000 1.200 50 A HN 0.933 nan 8.150 nan 0.000 0.506 51 E N -0.328 119.868 120.200 -0.007 0.000 2.160 51 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 51 E C 1.950 178.546 176.600 -0.006 0.000 0.991 51 E CA 1.894 58.292 56.400 -0.003 0.000 0.810 51 E CB -0.202 29.500 29.700 0.004 0.000 0.742 51 E HN 0.673 nan 8.360 nan 0.000 0.466 52 S N -1.362 114.336 115.700 -0.003 0.000 2.603 52 S HA 0.152 4.622 4.470 -0.000 0.000 0.220 52 S C 1.442 176.020 174.600 -0.038 0.000 0.967 52 S CA 0.330 58.528 58.200 -0.004 0.000 0.920 52 S CB -0.053 63.166 63.200 0.031 0.000 0.773 52 S HN 0.401 nan 8.310 nan 0.000 0.529 53 G N 1.618 110.382 108.800 -0.060 0.000 2.273 53 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.280 53 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.280 53 G C -0.290 174.532 174.900 -0.130 0.000 1.047 53 G CA 0.478 45.517 45.100 -0.101 0.000 0.869 53 G HN 0.946 nan 8.290 nan 0.000 0.502 54 E N -1.300 118.808 120.200 -0.153 0.000 2.433 54 E HA 0.752 5.102 4.350 -0.000 0.000 0.278 54 E C -1.052 175.344 176.600 -0.340 0.000 0.976 54 E CA -1.416 54.833 56.400 -0.252 0.000 0.793 54 E CB 1.520 31.043 29.700 -0.295 0.000 1.311 54 E HN 0.194 nan 8.360 nan 0.000 0.460 55 L N 1.936 122.922 121.223 -0.396 0.000 2.349 55 L HA 0.396 4.736 4.340 -0.000 0.000 0.278 55 L C -0.190 176.427 176.870 -0.422 0.000 0.996 55 L CA -0.499 54.140 54.840 -0.335 0.000 0.825 55 L CB 1.228 43.172 42.059 -0.191 0.000 1.243 55 L HN 0.710 nan 8.230 nan 0.000 0.412 56 H N 1.581 120.607 119.070 -0.073 0.000 2.460 56 H HA 0.091 4.646 4.556 -0.000 0.000 0.297 56 H C 1.782 177.063 175.328 -0.078 0.000 1.023 56 H CA 0.591 56.592 56.048 -0.079 0.000 1.321 56 H CB 0.444 30.165 29.762 -0.068 0.000 1.455 56 H HN 0.747 nan 8.280 nan 0.000 0.539 57 G N 0.881 109.707 108.800 0.043 0.000 3.295 57 G HA2 0.011 3.971 3.960 -0.000 0.000 0.231 57 G HA3 0.011 3.971 3.960 -0.000 0.000 0.231 57 G C 1.115 175.984 174.900 -0.052 0.000 1.277 57 G CA -0.024 45.072 45.100 -0.007 0.000 1.013 57 G HN 0.214 nan 8.290 nan 0.000 0.509 58 L N -0.712 120.469 121.223 -0.070 0.000 1.970 58 L HA 0.028 4.368 4.340 -0.000 0.000 0.212 58 L C 1.700 178.499 176.870 -0.120 0.000 1.071 58 L CA 1.651 56.434 54.840 -0.096 0.000 0.751 58 L CB -0.238 41.764 42.059 -0.095 0.000 0.889 58 L HN 0.392 nan 8.230 nan 0.000 0.432 59 T N -2.403 112.098 114.554 -0.088 0.000 2.671 59 T HA 0.395 4.745 4.350 -0.000 0.000 0.300 59 T C -0.996 173.716 174.700 0.020 0.000 1.238 59 T CA -0.163 61.903 62.100 -0.056 0.000 1.020 59 T CB 1.750 70.641 68.868 0.038 0.000 1.503 59 T HN 0.269 nan 8.240 nan 0.000 0.497 60 T N -0.782 113.834 114.554 0.103 0.000 2.924 60 T HA 0.461 4.811 4.350 -0.000 0.000 0.291 60 T C 0.415 175.260 174.700 0.242 0.000 1.045 60 T CA -0.697 61.480 62.100 0.127 0.000 1.015 60 T CB 1.498 70.415 68.868 0.082 0.000 1.103 60 T HN 0.532 nan 8.240 nan 0.000 0.496 61 D N 0.626 121.138 120.400 0.186 0.000 2.357 61 D HA -0.131 4.509 4.640 -0.000 0.000 0.216 61 D C 1.638 177.974 176.300 0.061 0.000 0.973 61 D CA 1.548 55.620 54.000 0.121 0.000 0.912 61 D CB 0.353 41.108 40.800 -0.073 0.000 0.900 61 D HN 0.916 nan 8.370 nan 0.000 0.501 62 E N 0.372 120.652 120.200 0.133 0.000 2.244 62 E HA 0.022 4.372 4.350 -0.000 0.000 0.196 62 E C 1.850 178.579 176.600 0.214 0.000 0.939 62 E CA -0.036 56.442 56.400 0.129 0.000 0.884 62 E CB -0.025 29.720 29.700 0.074 0.000 0.850 62 E HN -0.074 nan 8.360 nan 0.000 0.481 63 K N 0.102 120.655 120.400 0.255 0.000 2.167 63 K HA 0.044 4.363 4.320 -0.000 0.000 0.203 63 K C 0.022 176.951 176.600 0.548 0.000 1.052 63 K CA 0.310 56.784 56.287 0.312 0.000 0.956 63 K CB 0.006 32.630 32.500 0.206 0.000 0.735 63 K HN 0.055 nan 8.250 nan 0.000 0.451 64 F N 2.542 122.750 119.950 0.431 0.000 2.619 64 F HA 0.069 4.596 4.527 -0.000 0.000 0.350 64 F C 0.300 176.327 175.800 0.379 0.000 1.259 64 F CA -0.374 57.906 58.000 0.466 0.000 1.204 64 F CB -0.562 38.658 39.000 0.366 0.000 1.556 64 F HN -0.062 nan 8.300 nan 0.000 0.650 65 T N 1.573 116.178 114.554 0.086 0.000 2.880 65 T HA 0.360 4.710 4.350 -0.000 0.000 0.279 65 T C 0.018 174.590 174.700 -0.215 0.000 0.990 65 T CA -0.957 61.132 62.100 -0.019 0.000 0.938 65 T CB 0.840 69.738 68.868 0.051 0.000 1.206 65 T HN 0.588 nan 8.240 nan 0.000 0.573 66 E N -0.183 119.929 120.200 -0.145 0.000 2.398 66 E HA 0.501 4.851 4.350 -0.000 0.000 0.263 66 E C 0.442 176.927 176.600 -0.190 0.000 1.046 66 E CA -0.766 55.540 56.400 -0.156 0.000 0.908 66 E CB 0.032 29.678 29.700 -0.090 0.000 0.963 66 E HN 1.158 nan 8.360 nan 0.000 0.431 67 G N 0.271 108.950 108.800 -0.202 0.000 2.359 67 G HA2 0.177 4.137 3.960 -0.000 0.000 0.293 67 G HA3 0.177 4.137 3.960 -0.000 0.000 0.293 67 G C -1.437 173.262 174.900 -0.336 0.000 1.300 67 G CA -0.432 44.475 45.100 -0.320 0.000 0.888 67 G HN 0.911 nan 8.290 nan 0.000 0.541 68 V N 0.652 120.326 119.914 -0.400 0.000 2.333 68 V HA 0.763 4.883 4.120 -0.000 0.000 0.274 68 V C -0.857 175.035 176.094 -0.336 0.000 1.028 68 V CA -0.806 61.317 62.300 -0.294 0.000 0.851 68 V CB -0.154 31.567 31.823 -0.169 0.000 1.000 68 V HN 0.677 nan 8.190 nan 0.000 0.456 69 Y N 5.075 125.096 120.300 -0.466 0.000 2.403 69 Y HA 0.675 5.225 4.550 -0.000 0.000 0.323 69 Y C 0.582 176.383 175.900 -0.164 0.000 1.226 69 Y CA -0.584 57.312 58.100 -0.340 0.000 1.235 69 Y CB 1.364 39.445 38.460 -0.632 0.000 1.248 69 Y HN 0.647 nan 8.280 nan 0.000 0.489 70 R N 1.204 121.799 120.500 0.159 0.000 2.476 70 R HA 0.690 5.030 4.340 -0.000 0.000 0.305 70 R C -2.267 174.124 176.300 0.152 0.000 0.965 70 R CA -0.514 55.577 56.100 -0.015 0.000 0.867 70 R CB 1.060 30.971 30.300 -0.648 0.000 1.176 70 R HN 0.573 nan 8.270 nan 0.000 0.447 71 V N 3.878 123.900 119.914 0.180 0.000 2.435 71 V HA 0.375 4.495 4.120 -0.000 0.000 0.290 71 V C -0.348 175.793 176.094 0.079 0.000 1.030 71 V CA -0.547 61.847 62.300 0.157 0.000 0.881 71 V CB 1.562 33.496 31.823 0.185 0.000 0.983 71 V HN 0.779 nan 8.190 nan 0.000 0.445 72 E N 4.625 124.852 120.200 0.046 0.000 2.244 72 E HA 0.531 4.881 4.350 -0.000 0.000 0.260 72 E C -1.694 174.882 176.600 -0.040 0.000 0.884 72 E CA -0.654 55.740 56.400 -0.011 0.000 0.777 72 E CB 1.580 31.237 29.700 -0.073 0.000 1.197 72 E HN 0.600 nan 8.360 nan 0.000 0.416 73 L N 3.615 124.812 121.223 -0.043 0.000 2.289 73 L HA 0.284 4.624 4.340 -0.000 0.000 0.285 73 L C 0.128 176.979 176.870 -0.032 0.000 1.049 73 L CA -0.627 54.170 54.840 -0.072 0.000 0.804 73 L CB 1.180 43.164 42.059 -0.125 0.000 1.195 73 L HN 0.492 nan 8.230 nan 0.000 0.428 74 D N 1.390 121.768 120.400 -0.036 0.000 2.563 74 D HA 0.028 4.668 4.640 -0.000 0.000 0.222 74 D C 1.334 177.650 176.300 0.027 0.000 1.145 74 D CA -0.068 53.944 54.000 0.019 0.000 1.001 74 D CB 0.769 41.570 40.800 0.001 0.000 1.049 74 D HN 0.682 nan 8.370 nan 0.000 0.515 75 T N 0.164 114.748 114.554 0.050 0.000 2.857 75 T HA -0.152 4.197 4.350 -0.000 0.000 0.266 75 T C 1.841 176.655 174.700 0.189 0.000 1.048 75 T CA 0.874 63.009 62.100 0.058 0.000 1.139 75 T CB -0.018 68.926 68.868 0.126 0.000 0.874 75 T HN 0.254 nan 8.240 nan 0.000 0.455 76 K N 1.034 121.564 120.400 0.217 0.000 2.044 76 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 76 K C 2.546 179.248 176.600 0.171 0.000 1.049 76 K CA 1.860 58.277 56.287 0.218 0.000 0.927 76 K CB -0.412 32.179 32.500 0.153 0.000 0.713 76 K HN 0.379 nan 8.250 nan 0.000 0.443 77 S N -0.319 115.448 115.700 0.112 0.000 2.402 77 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 77 S C 1.520 176.146 174.600 0.044 0.000 1.021 77 S CA 1.009 59.251 58.200 0.069 0.000 0.974 77 S CB -0.405 62.823 63.200 0.046 0.000 0.800 77 S HN 0.412 nan 8.310 nan 0.000 0.484 78 Y N 0.899 121.132 120.300 -0.112 0.000 2.145 78 Y HA -0.164 4.385 4.550 -0.000 0.000 0.286 78 Y C 1.808 177.573 175.900 -0.225 0.000 1.145 78 Y CA 1.219 59.164 58.100 -0.259 0.000 1.148 78 Y CB -0.548 37.615 38.460 -0.494 0.000 0.981 78 Y HN 0.281 nan 8.280 nan 0.000 0.507 79 W N 0.694 121.986 121.300 -0.013 0.000 2.381 79 W HA -0.099 4.561 4.660 -0.000 0.000 0.301 79 W C 2.473 178.928 176.519 -0.107 0.000 1.205 79 W CA 1.026 58.317 57.345 -0.090 0.000 1.285 79 W CB -0.192 29.283 29.460 0.025 0.000 1.133 79 W HN -0.137 nan 8.180 nan 0.000 0.521 80 K N 0.305 120.803 120.400 0.162 0.000 2.032 80 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 80 K C 2.012 178.622 176.600 0.017 0.000 1.048 80 K CA 1.421 57.756 56.287 0.079 0.000 0.927 80 K CB -0.594 31.944 32.500 0.062 0.000 0.712 80 K HN 0.063 nan 8.250 nan 0.000 0.441 81 A N 0.532 123.331 122.820 -0.036 0.000 2.276 81 A HA -0.067 4.253 4.320 -0.000 0.000 0.205 81 A C 1.166 178.697 177.584 -0.088 0.000 1.234 81 A CA 0.999 52.994 52.037 -0.069 0.000 0.797 81 A CB -0.091 18.850 19.000 -0.099 0.000 0.769 81 A HN 0.114 nan 8.150 nan 0.000 0.491 82 L N -2.746 118.442 121.223 -0.058 0.000 3.086 82 L HA 0.348 4.688 4.340 -0.000 0.000 0.274 82 L C 1.586 178.469 176.870 0.022 0.000 1.184 82 L CA 0.871 55.692 54.840 -0.032 0.000 1.002 82 L CB -0.082 41.960 42.059 -0.027 0.000 1.383 82 L HN 0.549 nan 8.230 nan 0.000 0.582 83 G N 0.199 109.015 108.800 0.027 0.000 2.199 83 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 83 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 83 G C 0.527 175.453 174.900 0.043 0.000 0.982 83 G CA 0.182 45.300 45.100 0.030 0.000 0.632 83 G HN 0.259 nan 8.290 nan 0.000 0.529 84 I N 1.874 122.488 120.570 0.074 0.000 2.342 84 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 84 I C 0.565 176.711 176.117 0.048 0.000 1.010 84 I CA -0.250 61.082 61.300 0.054 0.000 1.308 84 I CB 1.717 39.752 38.000 0.059 0.000 1.400 84 I HN 0.119 nan 8.210 nan 0.000 0.488 85 S N 8.640 124.335 115.700 -0.009 0.000 2.411 85 S HA 0.401 4.871 4.470 -0.000 0.000 0.294 85 S C -1.839 172.674 174.600 -0.144 0.000 1.115 85 S CA -1.313 56.873 58.200 -0.024 0.000 1.071 85 S CB 0.354 63.551 63.200 -0.006 0.000 0.967 85 S HN 0.435 nan 8.310 nan 0.000 0.488 86 P HA 0.245 nan 4.420 nan 0.000 0.279 86 P C 0.393 177.480 177.300 -0.356 0.000 1.276 86 P CA -0.624 62.266 63.100 -0.351 0.000 0.801 86 P CB 0.619 32.284 31.700 -0.057 0.000 1.127 87 F N 0.071 119.629 119.950 -0.653 0.000 2.148 87 F HA 0.065 4.592 4.527 -0.000 0.000 0.285 87 F C 1.415 177.010 175.800 -0.342 0.000 1.092 87 F CA 0.741 58.404 58.000 -0.562 0.000 1.218 87 F CB -0.739 37.840 39.000 -0.702 0.000 1.059 87 F HN 0.200 nan 8.300 nan 0.000 0.490 88 H N 1.339 120.386 119.070 -0.038 0.000 2.848 88 H HA 0.011 4.566 4.556 -0.000 0.000 0.341 88 H C 1.044 176.292 175.328 -0.134 0.000 1.060 88 H CA 0.459 56.446 56.048 -0.102 0.000 1.444 88 H CB 1.170 31.036 29.762 0.174 0.000 1.446 88 H HN 0.271 nan 8.280 nan 0.000 0.583 89 E N 2.399 122.509 120.200 -0.151 0.000 2.150 89 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 89 E C -0.549 176.075 176.600 0.041 0.000 0.985 89 E CA 1.245 57.571 56.400 -0.124 0.000 0.814 89 E CB 0.198 29.737 29.700 -0.268 0.000 0.752 89 E HN 0.626 nan 8.360 nan 0.000 0.466 90 Y N -4.621 115.716 120.300 0.060 0.000 2.851 90 Y HA 0.606 5.156 4.550 -0.000 0.000 0.359 90 Y C -1.616 174.228 175.900 -0.093 0.000 1.231 90 Y CA -1.465 56.632 58.100 -0.006 0.000 1.106 90 Y CB 0.417 38.862 38.460 -0.023 0.000 1.409 90 Y HN -0.184 nan 8.280 nan 0.000 0.454 91 A N 1.196 124.030 122.820 0.025 0.000 2.285 91 A HA 0.619 4.939 4.320 -0.000 0.000 0.310 91 A C -0.962 176.609 177.584 -0.023 0.000 1.266 91 A CA -0.500 51.348 52.037 -0.315 0.000 0.832 91 A CB 0.915 19.424 19.000 -0.817 0.000 1.163 91 A HN 0.699 nan 8.150 nan 0.000 0.499 92 E N 1.935 122.193 120.200 0.097 0.000 2.191 92 E HA 0.633 4.983 4.350 -0.000 0.000 0.274 92 E C -1.555 175.111 176.600 0.110 0.000 0.948 92 E CA -0.520 55.955 56.400 0.124 0.000 0.802 92 E CB 1.681 31.495 29.700 0.190 0.000 1.137 92 E HN 0.355 nan 8.360 nan 0.000 0.397 93 V N 4.862 124.842 119.914 0.111 0.000 2.488 93 V HA 0.257 4.377 4.120 -0.000 0.000 0.293 93 V C -0.820 175.422 176.094 0.247 0.000 1.027 93 V CA -0.742 61.657 62.300 0.164 0.000 0.862 93 V CB 1.684 33.588 31.823 0.134 0.000 1.008 93 V HN 0.493 nan 8.190 nan 0.000 0.428 94 V N 6.808 126.868 119.914 0.244 0.000 2.417 94 V HA 0.717 4.837 4.120 -0.000 0.000 0.291 94 V C -0.445 175.869 176.094 0.366 0.000 1.024 94 V CA -0.515 61.938 62.300 0.255 0.000 0.861 94 V CB 1.286 33.213 31.823 0.173 0.000 0.985 94 V HN 0.796 nan 8.190 nan 0.000 0.436 95 F N 1.081 121.110 119.950 0.132 0.000 2.668 95 F HA 0.728 5.255 4.527 -0.000 0.000 0.309 95 F C -0.428 175.431 175.800 0.099 0.000 1.117 95 F CA -0.838 57.220 58.000 0.096 0.000 0.951 95 F CB 1.676 40.708 39.000 0.053 0.000 1.323 95 F HN 0.220 nan 8.300 nan 0.000 0.451 96 T N 2.122 116.759 114.554 0.140 0.000 2.806 96 T HA 0.700 5.050 4.350 -0.000 0.000 0.290 96 T C -0.192 174.567 174.700 0.098 0.000 0.966 96 T CA -0.092 62.022 62.100 0.023 0.000 1.060 96 T CB 0.977 69.877 68.868 0.054 0.000 0.927 96 T HN 0.893 nan 8.240 nan 0.000 0.485 97 A N 3.548 126.346 122.820 -0.036 0.000 2.330 97 A HA 0.681 5.001 4.320 -0.000 0.000 0.329 97 A C 0.444 178.034 177.584 0.009 0.000 1.135 97 A CA -0.842 51.169 52.037 -0.043 0.000 0.817 97 A CB 0.389 19.194 19.000 -0.326 0.000 1.269 97 A HN 0.808 nan 8.150 nan 0.000 0.469 98 N N 0.824 119.630 118.700 0.176 0.000 2.714 98 N HA -0.156 4.584 4.740 -0.000 0.000 0.252 98 N C 0.278 175.816 175.510 0.047 0.000 1.014 98 N CA 1.303 54.395 53.050 0.071 0.000 0.735 98 N CB -0.656 37.744 38.487 -0.145 0.000 0.924 98 N HN 0.876 nan 8.380 nan 0.000 0.540 99 D N -2.519 117.937 120.400 0.093 0.000 2.350 99 D HA 0.020 4.660 4.640 -0.000 0.000 0.213 99 D C -0.094 176.239 176.300 0.054 0.000 1.031 99 D CA 0.175 54.210 54.000 0.058 0.000 0.861 99 D CB 0.220 41.059 40.800 0.066 0.000 0.926 99 D HN 0.051 nan 8.370 nan 0.000 0.520 100 S N 0.267 116.006 115.700 0.064 0.000 2.474 100 S HA 0.539 5.009 4.470 -0.000 0.000 0.224 100 S C 0.286 174.908 174.600 0.036 0.000 1.209 100 S CA -0.049 58.178 58.200 0.044 0.000 1.212 100 S CB 0.800 64.025 63.200 0.041 0.000 1.137 100 S HN 0.718 nan 8.310 nan 0.000 0.446 101 G N 1.400 110.225 108.800 0.041 0.000 2.760 101 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.246 101 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.246 101 G C -0.813 174.127 174.900 0.067 0.000 1.359 101 G CA -0.793 44.341 45.100 0.056 0.000 0.861 101 G HN 0.495 nan 8.290 nan 0.000 0.541 102 H N 2.376 121.470 119.070 0.041 0.000 2.820 102 H HA 0.399 4.955 4.556 -0.000 0.000 0.278 102 H C 1.162 176.492 175.328 0.003 0.000 1.142 102 H CA 0.297 56.386 56.048 0.068 0.000 1.346 102 H CB 0.072 29.878 29.762 0.075 0.000 1.438 102 H HN 0.705 nan 8.280 nan 0.000 0.473 103 R N 2.942 123.438 120.500 -0.006 0.000 2.923 103 R HA 0.365 4.705 4.340 -0.000 0.000 0.252 103 R C -0.849 175.374 176.300 -0.129 0.000 1.130 103 R CA -1.069 54.950 56.100 -0.134 0.000 1.043 103 R CB 1.253 31.419 30.300 -0.224 0.000 1.205 103 R HN 0.380 nan 8.270 nan 0.000 0.495 104 H N 0.057 119.026 119.070 -0.169 0.000 2.511 104 H HA 0.338 4.894 4.556 -0.000 0.000 0.346 104 H C -0.875 174.245 175.328 -0.347 0.000 1.128 104 H CA -0.219 55.749 56.048 -0.134 0.000 1.342 104 H CB 0.688 30.418 29.762 -0.052 0.000 1.470 104 H HN 0.437 nan 8.280 nan 0.000 0.546 105 Y N 0.267 120.629 120.300 0.104 0.000 2.361 105 Y HA 0.287 4.837 4.550 -0.000 0.000 0.337 105 Y C 0.007 175.843 175.900 -0.107 0.000 0.965 105 Y CA -0.575 57.512 58.100 -0.022 0.000 1.091 105 Y CB 1.932 40.376 38.460 -0.027 0.000 1.182 105 Y HN 0.426 nan 8.280 nan 0.000 0.450 106 T N 5.223 119.799 114.554 0.037 0.000 2.840 106 T HA 0.546 4.896 4.350 -0.000 0.000 0.287 106 T C -0.565 174.096 174.700 -0.066 0.000 0.991 106 T CA -0.503 61.575 62.100 -0.036 0.000 0.964 106 T CB 0.573 69.419 68.868 -0.038 0.000 0.954 106 T HN 0.385 nan 8.240 nan 0.000 0.438 107 I N 3.055 123.568 120.570 -0.096 0.000 2.330 107 I HA 0.618 4.788 4.170 -0.000 0.000 0.289 107 I C 0.328 176.398 176.117 -0.078 0.000 1.001 107 I CA -0.810 60.425 61.300 -0.108 0.000 1.193 107 I CB 1.218 39.135 38.000 -0.139 0.000 1.345 107 I HN 0.654 nan 8.210 nan 0.000 0.461 108 A N 5.469 128.256 122.820 -0.056 0.000 2.320 108 A HA 0.961 5.281 4.320 -0.000 0.000 0.334 108 A C -0.614 176.956 177.584 -0.023 0.000 1.147 108 A CA -0.510 51.501 52.037 -0.043 0.000 0.820 108 A CB 1.537 20.519 19.000 -0.030 0.000 1.218 108 A HN 0.791 nan 8.150 nan 0.000 0.482 109 A N 0.896 123.700 122.820 -0.027 0.000 2.437 109 A HA 0.588 4.908 4.320 -0.000 0.000 0.293 109 A C -1.462 176.126 177.584 0.006 0.000 1.038 109 A CA -0.336 51.700 52.037 -0.001 0.000 0.708 109 A CB 1.077 20.048 19.000 -0.049 0.000 1.251 109 A HN 1.638 nan 8.150 nan 0.000 0.409 110 L N 3.989 125.251 121.223 0.065 0.000 2.283 110 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 110 L C -1.018 175.944 176.870 0.154 0.000 1.033 110 L CA -0.179 54.710 54.840 0.082 0.000 0.848 110 L CB 0.343 42.449 42.059 0.079 0.000 1.226 110 L HN 0.626 nan 8.230 nan 0.000 0.429 111 L N 3.649 124.967 121.223 0.159 0.000 2.350 111 L HA 0.610 4.950 4.340 -0.000 0.000 0.275 111 L C 0.360 177.540 176.870 0.517 0.000 1.099 111 L CA -0.226 54.811 54.840 0.329 0.000 0.808 111 L CB 1.315 43.509 42.059 0.225 0.000 1.149 111 L HN 0.615 nan 8.230 nan 0.000 0.442 112 S N 1.213 117.250 115.700 0.562 0.000 2.579 112 S HA 0.385 4.855 4.470 -0.000 0.000 0.272 112 S C -2.072 172.505 174.600 -0.037 0.000 1.141 112 S CA -0.768 57.606 58.200 0.289 0.000 0.843 112 S CB 2.323 65.624 63.200 0.168 0.000 1.122 112 S HN 0.316 nan 8.310 nan 0.000 0.468 113 P HA -0.082 nan 4.420 nan 0.000 0.214 113 P C 0.200 177.253 177.300 -0.412 0.000 1.163 113 P CA 1.590 64.152 63.100 -0.896 0.000 0.889 113 P CB 0.049 31.333 31.700 -0.694 0.000 0.790 114 Y N -2.163 118.093 120.300 -0.072 0.000 2.507 114 Y HA 0.411 4.961 4.550 -0.000 0.000 0.254 114 Y C 0.859 176.850 175.900 0.151 0.000 1.171 114 Y CA -0.030 58.068 58.100 -0.004 0.000 1.238 114 Y CB 0.565 38.929 38.460 -0.161 0.000 1.148 114 Y HN -0.136 nan 8.280 nan 0.000 0.525 115 S N -0.046 115.863 115.700 0.349 0.000 2.550 115 S HA 0.637 5.106 4.470 -0.000 0.000 0.270 115 S C -1.908 172.868 174.600 0.294 0.000 1.145 115 S CA -0.549 57.820 58.200 0.281 0.000 0.852 115 S CB 0.990 64.266 63.200 0.127 0.000 1.119 115 S HN 0.184 nan 8.310 nan 0.000 0.465 116 Y N -0.219 120.113 120.300 0.054 0.000 2.552 116 Y HA 0.821 5.371 4.550 -0.000 0.000 0.337 116 Y C -1.070 174.831 175.900 0.001 0.000 1.094 116 Y CA -0.821 57.292 58.100 0.022 0.000 1.028 116 Y CB 0.988 39.426 38.460 -0.037 0.000 1.321 116 Y HN 0.441 nan 8.280 nan 0.000 0.456 117 S N 1.756 117.579 115.700 0.206 0.000 2.536 117 S HA 0.859 5.329 4.470 -0.000 0.000 0.298 117 S C -0.888 173.811 174.600 0.164 0.000 1.083 117 S CA -0.556 57.707 58.200 0.106 0.000 0.995 117 S CB 1.846 65.081 63.200 0.059 0.000 1.058 117 S HN 0.928 nan 8.310 nan 0.000 0.488 118 T N -1.027 113.600 114.554 0.121 0.000 2.909 118 T HA 0.811 5.161 4.350 -0.000 0.000 0.299 118 T C -0.684 174.043 174.700 0.045 0.000 1.073 118 T CA -0.769 61.387 62.100 0.094 0.000 0.999 118 T CB 1.893 70.839 68.868 0.129 0.000 1.098 118 T HN 0.531 nan 8.240 nan 0.000 0.477 119 T N -0.051 114.513 114.554 0.017 0.000 2.889 119 T HA 0.710 5.060 4.350 -0.000 0.000 0.315 119 T C -1.628 173.057 174.700 -0.024 0.000 1.291 119 T CA -0.364 61.737 62.100 0.002 0.000 1.028 119 T CB 1.355 70.226 68.868 0.005 0.000 1.235 119 T HN 1.262 nan 8.240 nan 0.000 0.491 120 A N 2.563 125.368 122.820 -0.026 0.000 2.330 120 A HA 0.776 5.096 4.320 -0.000 0.000 0.327 120 A C -0.892 176.682 177.584 -0.016 0.000 1.155 120 A CA -0.560 51.450 52.037 -0.044 0.000 0.803 120 A CB 1.340 20.304 19.000 -0.059 0.000 1.208 120 A HN 0.785 nan 8.150 nan 0.000 0.477 121 V N 3.459 123.362 119.914 -0.017 0.000 2.326 121 V HA 0.308 4.428 4.120 -0.000 0.000 0.281 121 V C -0.448 175.629 176.094 -0.027 0.000 1.015 121 V CA -0.470 61.821 62.300 -0.016 0.000 0.823 121 V CB 1.188 33.001 31.823 -0.017 0.000 1.009 121 V HN 0.606 nan 8.190 nan 0.000 0.436 122 V N 4.161 124.046 119.914 -0.047 0.000 2.318 122 V HA 0.414 4.533 4.120 -0.000 0.000 0.271 122 V C 0.557 176.584 176.094 -0.112 0.000 1.030 122 V CA 0.125 62.340 62.300 -0.141 0.000 0.844 122 V CB 1.343 33.075 31.823 -0.152 0.000 1.015 122 V HN 0.855 nan 8.190 nan 0.000 0.460 123 S N 4.246 119.888 115.700 -0.097 0.000 2.738 123 S HA 0.426 4.896 4.470 -0.000 0.000 0.284 123 S C -0.184 174.365 174.600 -0.085 0.000 1.146 123 S CA -0.720 57.453 58.200 -0.044 0.000 0.997 123 S CB 1.175 64.395 63.200 0.034 0.000 1.081 123 S HN 0.812 nan 8.310 nan 0.000 0.553 124 N N 0.888 119.550 118.700 -0.063 0.000 2.442 124 N HA 0.319 5.059 4.740 -0.000 0.000 0.274 124 N C -1.945 173.509 175.510 -0.093 0.000 1.002 124 N CA -2.058 50.940 53.050 -0.086 0.000 0.910 124 N CB 1.933 40.389 38.487 -0.051 0.000 1.244 124 N HN 0.383 nan 8.380 nan 0.000 0.492 125 P HA -0.167 nan 4.420 nan 0.000 0.210 125 P C -0.420 176.842 177.300 -0.064 0.000 1.185 125 P CA 1.502 64.491 63.100 -0.185 0.000 0.924 125 P CB 0.353 31.864 31.700 -0.314 0.000 0.786 126 Q N 0.914 120.681 119.800 -0.055 0.000 2.636 126 Q HA 0.255 4.595 4.340 -0.000 0.000 0.233 126 Q C 0.033 176.021 176.000 -0.021 0.000 1.143 126 Q CA -0.350 55.438 55.803 -0.026 0.000 0.969 126 Q CB 0.050 28.776 28.738 -0.020 0.000 1.185 126 Q HN 0.462 nan 8.270 nan 0.000 0.546 127 N N 0.000 118.691 118.700 -0.016 0.000 1.763 127 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 127 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 127 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 127 N HN 0.000 nan 8.380 nan 0.000 0.667